============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 -2.076 -1.375 9.173 -99.200 -91.000 PHE 38 1.000 -8.236 -7.350 -1.348 -99.200 -91.000 PHE 39 1.000 -3.919 -8.643 -7.358 -99.200 -91.000 TYR 50 0.840 -5.803 -3.854 -5.800 -99.200 -91.000 TYR 56 0.840 -15.491 5.291 -3.811 -99.200 -91.000 TRP 61 1.040 -5.445 11.881 -6.807 -99.200 -91.000 TRP6 61 1.020 -4.797 13.747 -5.516 -99.200 -91.000 TYR 68 0.840 -4.681 13.998 2.333 -99.200 -91.000 HIS 91 0.900 -6.453 7.054 0.429 -99.200 -91.000 TYR 93 0.840 0.834 0.038 -3.947 -99.200 -91.000 PHE 102 1.000 4.731 13.176 -6.339 -99.200 -91.000 TYR 109 0.840 3.866 10.429 0.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dceA9 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 2dceA9 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.64 2dceA9 SER 2 H 0.00 0.21 0.17 -0.55 8.46 8.29 2dceA9 SER 2 HA 0.00 0.11 0.54 -0.75 4.49 4.39 2dceA9 SER 2 HB2 0.00 -0.00 0.13 -0.04 3.95 4.03 2dceA9 SER 2 HB3 0.00 0.15 -0.16 -0.04 3.93 3.87 2dceA9 SER 3 H 0.00 0.24 0.21 -0.55 8.46 8.37 2dceA9 SER 3 HA 0.00 0.16 0.75 -0.75 4.49 4.65 2dceA9 SER 3 HB2 0.00 -0.04 0.12 -0.04 3.95 3.98 2dceA9 SER 3 HB3 0.00 0.06 -0.15 -0.04 3.93 3.80 2dceA9 GLY 4 H 0.00 0.23 0.17 -0.55 8.43 8.28 2dceA9 GLY 4 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 2dceA9 GLY 4 HA3 0.00 0.08 0.37 -0.51 4.01 3.96 2dceA9 SER 5 H 0.00 0.15 0.18 -0.55 8.46 8.25 2dceA9 SER 5 HA 0.01 0.21 0.94 -0.75 4.49 4.89 2dceA9 SER 5 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 2dceA9 SER 5 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 2dceA9 SER 6 H 0.01 0.19 0.18 -0.55 8.46 8.29 2dceA9 SER 6 HA 0.01 0.23 0.91 -0.75 4.49 4.89 2dceA9 SER 6 HB2 0.01 -0.05 0.12 -0.04 3.95 4.00 2dceA9 SER 6 HB3 0.01 0.05 -0.09 -0.04 3.93 3.86 2dceA9 GLY 7 H 0.03 0.17 0.18 -0.55 8.43 8.27 2dceA9 GLY 7 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 2dceA9 GLY 7 HA3 0.04 0.22 0.92 -0.51 4.01 4.68 2dceA9 HIS 8 H 0.12 0.18 0.06 -0.55 8.41 8.23 2dceA9 HIS 8 HA 0.02 0.19 0.89 -0.75 4.63 4.97 2dceA9 HIS 8 HB2 0.01 -0.03 0.04 -0.04 3.26 3.25 2dceA9 HIS 8 HB3 0.02 0.02 0.23 -0.04 3.20 3.42 2dceA9 HIS 8 HD2 0.03 -0.00 0.02 -0.04 6.97 6.98 2dceA9 HIS 8 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2dceA9 GLU 9 H -0.04 0.38 -0.10 -0.55 8.60 8.28 2dceA9 GLU 9 HA -0.12 0.12 0.48 -0.75 4.29 4.01 2dceA9 GLU 9 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 2dceA9 GLU 9 HB3 -0.01 0.13 -0.21 -0.04 1.99 1.86 2dceA9 GLU 9 HG2 0.01 -0.08 -0.46 -0.04 2.34 1.77 2dceA9 GLU 9 HG3 -0.00 -0.04 -0.48 -0.04 2.34 1.77 2dceA9 GLU 10 H -0.02 0.22 0.06 -0.55 8.60 8.30 2dceA9 GLU 10 HA -0.02 0.15 0.80 -0.75 4.29 4.47 2dceA9 GLU 10 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 2dceA9 GLU 10 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2dceA9 GLU 10 HG2 0.01 0.11 -0.08 -0.04 2.34 2.34 2dceA9 GLU 10 HG3 0.00 -0.18 -0.12 -0.04 2.34 2.01 2dceA9 GLU 11 H -0.00 0.26 0.12 -0.55 8.60 8.43 2dceA9 GLU 11 HA 0.00 0.04 0.27 -0.75 4.29 3.85 2dceA9 GLU 11 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2dceA9 GLU 11 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 2dceA9 GLU 11 HG2 0.00 -0.09 0.13 -0.04 2.34 2.34 2dceA9 GLU 11 HG3 0.00 0.03 0.11 -0.04 2.34 2.44 2dceA9 GLU 12 H 0.00 -0.10 -0.93 -0.55 8.60 7.03 2dceA9 GLU 12 HA 0.00 0.23 0.80 -0.75 4.29 4.58 2dceA9 GLU 12 HB2 0.01 -0.08 0.02 -0.04 2.09 2.00 2dceA9 GLU 12 HB3 0.01 0.03 0.16 -0.04 1.99 2.14 2dceA9 GLU 12 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 2dceA9 GLU 12 HG3 0.00 -0.05 -0.18 -0.04 2.34 2.07 2dceA9 LEU 13 H 0.01 0.37 -0.24 -0.55 8.37 7.96 2dceA9 LEU 13 HA 0.02 -0.04 0.54 -0.75 4.35 4.11 2dceA9 LEU 13 HB2 0.02 0.04 0.13 -0.04 1.64 1.78 2dceA9 LEU 13 HB3 0.04 0.02 -0.02 -0.04 1.64 1.63 2dceA9 LEU 13 HG 0.01 -0.09 0.19 -0.04 1.64 1.71 2dceA9 LEU 13 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2dceA9 LEU 13 HD23 0.04 0.01 0.05 -0.04 0.89 0.95 2dceA9 LYS 14 H 0.01 0.17 0.22 -0.55 8.42 8.27 2dceA9 LYS 14 HA -0.00 0.16 0.75 -0.75 4.32 4.47 2dceA9 LYS 14 HB2 -0.01 0.02 -0.25 -0.04 1.87 1.59 2dceA9 LYS 14 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 2dceA9 LYS 14 HG2 -0.05 0.24 -0.07 -0.04 1.46 1.53 2dceA9 LYS 14 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 2dceA9 LYS 14 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 2dceA9 LYS 14 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 2dceA9 LYS 14 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 2dceA9 LYS 14 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2dceA9 PRO 15 HA -0.55 0.04 0.48 -0.51 4.44 3.89 2dceA9 PRO 15 HB2 -0.25 0.14 -0.00 -0.04 2.28 2.13 2dceA9 PRO 15 HB3 -0.00 -0.13 0.01 -0.04 2.02 1.86 2dceA9 PRO 15 HG2 -0.07 0.04 0.03 -0.04 2.03 2.00 2dceA9 PRO 15 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2dceA9 PRO 15 HD2 -0.03 0.10 0.20 -0.04 3.68 3.90 2dceA9 PRO 15 HD3 0.02 0.16 0.08 -0.04 3.65 3.86 2dceA9 PRO 16 HA -0.13 0.05 0.46 -0.51 4.44 4.31 2dceA9 PRO 16 HB2 0.03 -0.09 -0.23 -0.04 2.28 1.95 2dceA9 PRO 16 HB3 -0.16 0.17 -0.25 -0.04 2.02 1.74 2dceA9 PRO 16 HG2 -0.76 -0.14 0.03 -0.04 2.03 1.11 2dceA9 PRO 16 HG3 -0.49 0.12 -0.07 -0.04 2.03 1.56 2dceA9 PRO 16 HD2 -1.42 -0.09 0.27 -0.04 3.68 2.39 2dceA9 PRO 16 HD3 -0.90 0.27 0.35 -0.04 3.65 3.33 2dceA9 GLU 17 H 0.01 0.10 0.17 -0.55 8.60 8.35 2dceA9 GLU 17 HA 0.03 0.19 0.76 -0.75 4.29 4.50 2dceA9 GLU 17 HB2 0.03 -0.03 0.15 -0.04 2.09 2.19 2dceA9 GLU 17 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 2dceA9 GLU 17 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.30 2dceA9 GLU 17 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 2dceA9 GLN 18 H 0.14 0.13 0.11 -0.55 8.47 8.30 2dceA9 GLN 18 HA 0.03 0.10 0.60 -0.75 4.36 4.33 2dceA9 GLN 18 HB2 -0.09 0.05 0.00 -0.04 2.15 2.07 2dceA9 GLN 18 HB3 0.02 0.09 -0.13 -0.04 2.02 1.95 2dceA9 GLN 18 HG2 0.02 -0.06 -0.10 -0.04 2.40 2.22 2dceA9 GLN 18 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 2dceA9 GLN 18 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 2dceA9 GLN 18 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 2dceA9 GLU 19 H -1.04 0.11 0.06 -0.55 8.60 7.19 2dceA9 GLU 19 HA -0.14 -0.02 0.29 -0.75 4.29 3.67 2dceA9 GLU 19 HB2 -0.72 -0.01 0.08 -0.04 2.09 1.40 2dceA9 GLU 19 HB3 -0.32 -0.04 0.08 -0.04 1.99 1.67 2dceA9 GLU 19 HG2 -0.08 0.22 -0.21 -0.04 2.34 2.24 2dceA9 GLU 19 HG3 -0.06 0.10 -0.13 -0.04 2.34 2.21 2dceA9 ILE 20 H -0.04 0.03 0.07 -0.55 8.25 7.76 2dceA9 ILE 20 HA -0.04 0.17 0.75 -0.75 4.18 4.31 2dceA9 ILE 20 HB -0.01 -0.12 0.20 -0.04 1.89 1.91 2dceA9 ILE 20 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.36 2dceA9 ILE 20 HG13 -0.03 -0.03 -0.33 -0.04 1.21 0.78 2dceA9 ILE 20 HG23 -0.02 0.09 0.07 -0.04 0.93 1.04 2dceA9 ILE 20 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2dceA9 GLU 21 H -0.01 0.13 0.17 -0.55 8.60 8.34 2dceA9 GLU 21 HA -0.00 0.23 0.93 -0.75 4.29 4.70 2dceA9 GLU 21 HB2 -0.01 0.07 0.01 -0.04 2.09 2.13 2dceA9 GLU 21 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 2dceA9 GLU 21 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2dceA9 GLU 21 HG3 0.01 -0.08 -0.41 -0.04 2.34 1.82 2dceA9 ILE 22 H 0.02 0.28 0.19 -0.55 8.25 8.19 2dceA9 ILE 22 HA 0.03 0.12 0.85 -0.75 4.18 4.43 2dceA9 ILE 22 HB 0.03 0.05 -0.03 -0.04 1.89 1.90 2dceA9 ILE 22 HG12 0.00 -0.04 -0.67 -0.04 1.49 0.73 2dceA9 ILE 22 HG13 -0.00 0.00 -0.12 -0.04 1.21 1.05 2dceA9 ILE 22 HG23 0.04 -0.04 -0.11 -0.04 0.93 0.79 2dceA9 ILE 22 HD13 0.04 0.03 0.01 -0.04 0.88 0.93 2dceA9 ASP 23 H 0.04 0.23 0.17 -0.55 8.40 8.29 2dceA9 ASP 23 HA 0.02 0.21 1.02 -0.75 4.63 5.12 2dceA9 ASP 23 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 2dceA9 ASP 23 HB3 0.02 -0.16 0.03 -0.04 2.70 2.55 2dceA9 ARG 24 H 0.01 0.25 0.14 -0.55 8.46 8.32 2dceA9 ARG 24 HA 0.01 0.13 0.51 -0.75 4.34 4.23 2dceA9 ARG 24 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 2dceA9 ARG 24 HB3 0.00 0.03 0.11 -0.04 1.80 1.91 2dceA9 ARG 24 HG2 0.00 0.08 0.01 -0.04 1.67 1.73 2dceA9 ARG 24 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 2dceA9 ARG 24 HD2 0.02 -0.10 -0.16 -0.04 3.22 2.93 2dceA9 ARG 24 HD3 0.01 -0.01 0.07 -0.04 3.22 3.25 2dceA9 ASN 25 H 0.02 -0.02 -0.33 -0.55 8.53 7.64 2dceA9 ASN 25 HA 0.02 0.25 0.84 -0.75 4.76 5.11 2dceA9 ASN 25 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 2dceA9 ASN 25 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 2dceA9 ASN 25 HD21 0.01 -0.13 -0.10 -0.04 7.03 6.77 2dceA9 ASN 25 HD22 0.01 0.07 -0.11 -0.04 7.74 7.66 2dceA9 ILE 26 H 0.03 0.26 -0.33 -0.55 8.25 7.66 2dceA9 ILE 26 HA 0.03 0.16 0.72 -0.75 4.18 4.34 2dceA9 ILE 26 HB 0.02 -0.08 -0.01 -0.04 1.89 1.78 2dceA9 ILE 26 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 2dceA9 ILE 26 HG13 0.02 0.25 -0.09 -0.04 1.21 1.35 2dceA9 ILE 26 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 2dceA9 ILE 26 HD13 0.01 -0.06 -0.30 -0.04 0.88 0.50 2dceA9 ILE 27 H 0.04 0.22 0.05 -0.55 8.25 8.01 2dceA9 ILE 27 HA 0.09 0.17 0.99 -0.75 4.18 4.68 2dceA9 ILE 27 HB 0.02 0.01 0.11 -0.04 1.89 2.00 2dceA9 ILE 27 HG12 0.22 0.08 -0.18 -0.04 1.49 1.56 2dceA9 ILE 27 HG13 0.12 -0.06 -0.31 -0.04 1.21 0.91 2dceA9 ILE 27 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 2dceA9 ILE 27 HD13 0.34 0.01 -0.09 -0.04 0.88 1.10 2dceA9 GLN 28 H 0.04 0.20 0.13 -0.55 8.47 8.29 2dceA9 GLN 28 HA -0.03 0.23 0.81 -0.75 4.36 4.62 2dceA9 GLN 28 HB2 0.02 -0.06 0.09 -0.04 2.15 2.17 2dceA9 GLN 28 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 2dceA9 GLN 28 HG2 0.01 0.08 -0.02 -0.04 2.40 2.43 2dceA9 GLN 28 HG3 0.01 -0.01 -0.21 -0.04 2.39 2.14 2dceA9 GLN 28 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 2dceA9 GLN 28 HE22 0.04 -0.14 0.05 -0.04 7.69 7.60 2dceA9 GLU 29 H -0.05 0.26 0.16 -0.55 8.60 8.41 2dceA9 GLU 29 HA -0.13 0.06 0.27 -0.75 4.29 3.74 2dceA9 GLU 29 HB2 -0.05 0.08 0.00 -0.04 2.09 2.07 2dceA9 GLU 29 HB3 -0.06 0.06 0.12 -0.04 1.99 2.08 2dceA9 GLU 29 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.26 2dceA9 GLU 29 HG3 -0.01 0.05 -0.17 -0.04 2.34 2.17 2dceA9 GLU 30 H 0.00 -0.02 -0.74 -0.55 8.60 7.30 2dceA9 GLU 30 HA 0.05 0.08 0.30 -0.75 4.29 3.97 2dceA9 GLU 30 HB2 0.06 -0.07 0.07 -0.04 2.09 2.11 2dceA9 GLU 30 HB3 0.12 0.06 -0.03 -0.04 1.99 2.10 2dceA9 GLU 30 HG2 0.04 0.05 0.04 -0.04 2.34 2.42 2dceA9 GLU 30 HG3 0.05 0.06 0.04 -0.04 2.34 2.45 2dceA9 GLU 31 H 0.07 0.53 -0.07 -0.55 8.60 8.58 2dceA9 GLU 31 HA 0.13 0.13 0.57 -0.75 4.29 4.36 2dceA9 GLU 31 HB2 0.16 -0.00 0.07 -0.04 2.09 2.28 2dceA9 GLU 31 HB3 0.32 0.01 -0.01 -0.04 1.99 2.26 2dceA9 GLU 31 HG2 0.32 0.04 0.03 -0.04 2.34 2.69 2dceA9 GLU 31 HG3 0.38 0.03 -0.01 -0.04 2.34 2.70 2dceA9 LYS 32 H -0.12 0.22 -0.18 -0.55 8.42 7.79 2dceA9 LYS 32 HA -0.04 0.04 0.11 -0.75 4.32 3.67 2dceA9 LYS 32 HB2 -0.24 0.01 -0.00 -0.04 1.87 1.59 2dceA9 LYS 32 HB3 -0.36 0.04 -0.01 -0.04 1.79 1.42 2dceA9 LYS 32 HG2 -2.30 0.02 -0.09 -0.04 1.46 -0.95 2dceA9 LYS 32 HG3 -0.53 -0.05 -0.23 -0.04 1.46 0.60 2dceA9 LYS 32 HD2 -0.32 -0.07 -0.11 -0.04 1.69 1.15 2dceA9 LYS 32 HD3 -0.59 0.06 -0.04 -0.04 1.68 1.07 2dceA9 LYS 32 HE2 -0.74 -0.02 -0.07 -0.04 2.99 2.11 2dceA9 LYS 32 HE3 -0.30 0.09 -0.19 -0.04 2.99 2.56 2dceA9 GLN 33 H -0.07 0.38 -0.88 -0.55 8.47 7.36 2dceA9 GLN 33 HA -0.05 0.06 0.52 -0.75 4.36 4.14 2dceA9 GLN 33 HB2 -0.01 0.22 0.04 -0.04 2.15 2.36 2dceA9 GLN 33 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 2dceA9 GLN 33 HG2 -0.04 -0.02 -0.12 -0.04 2.40 2.18 2dceA9 GLN 33 HG3 -0.01 -0.08 -0.15 -0.04 2.39 2.11 2dceA9 GLN 33 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2dceA9 GLN 33 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2dceA9 ALA 34 H -0.24 0.45 -0.11 -0.55 8.40 7.95 2dceA9 ALA 34 HA -0.17 0.17 0.88 -0.75 4.34 4.46 2dceA9 ALA 34 HB3 -0.96 0.00 0.09 -0.04 1.41 0.51 2dceA9 ILE 35 H -0.19 0.47 -0.05 -0.55 8.25 7.94 2dceA9 ILE 35 HA -0.08 0.14 0.81 -0.75 4.18 4.30 2dceA9 ILE 35 HB -0.47 -0.02 0.01 -0.04 1.89 1.36 2dceA9 ILE 35 HG12 -0.43 0.04 -0.26 -0.04 1.49 0.79 2dceA9 ILE 35 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 2dceA9 ILE 35 HG23 -0.18 -0.04 0.03 -0.04 0.93 0.70 2dceA9 ILE 35 HD13 -0.01 0.05 -0.20 -0.04 0.88 0.68 2dceA9 PRO 36 HA 0.27 0.10 0.42 -0.51 4.44 4.73 2dceA9 PRO 36 HB2 0.02 -0.02 -0.08 -0.04 2.28 2.16 2dceA9 PRO 36 HB3 0.02 0.26 0.12 -0.04 2.02 2.38 2dceA9 PRO 36 HG2 -0.02 -0.06 -0.08 -0.04 2.03 1.83 2dceA9 PRO 36 HG3 -0.02 0.16 -0.07 -0.04 2.03 2.06 2dceA9 PRO 36 HD2 -0.05 0.18 -0.50 -0.04 3.68 3.27 2dceA9 PRO 36 HD3 -0.06 0.10 -0.72 -0.04 3.65 2.93 2dceA9 GLU 37 H -0.03 0.20 -0.33 -0.55 8.60 7.89 2dceA9 GLU 37 HA -0.09 0.10 0.31 -0.75 4.29 3.87 2dceA9 GLU 37 HB2 -0.21 -0.00 -0.00 -0.04 2.09 1.83 2dceA9 GLU 37 HB3 -0.09 0.07 0.04 -0.04 1.99 1.97 2dceA9 GLU 37 HG2 -0.02 -0.07 -0.09 -0.04 2.34 2.11 2dceA9 GLU 37 HG3 -0.47 0.00 -0.22 -0.04 2.34 1.61 2dceA9 PHE 38 H -0.08 0.26 -0.47 -0.55 8.34 7.50 2dceA9 PHE 38 HA -0.19 0.02 0.39 -0.75 4.62 4.10 2dceA9 PHE 38 HB2 -0.67 0.15 -0.01 -0.04 3.15 2.58 2dceA9 PHE 38 HB3 -0.53 0.02 -0.17 -0.04 3.06 2.34 2dceA9 PHE 38 HD2 -0.12 0.05 0.05 -0.04 7.28 7.22 2dceA9 PHE 38 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2dceA9 PHE 38 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.19 2dceA9 PHE 39 H -0.04 0.28 -0.59 -0.55 8.34 7.44 2dceA9 PHE 39 HA 0.03 0.13 0.74 -0.75 4.62 4.77 2dceA9 PHE 39 HB2 -0.04 0.06 0.09 -0.04 3.15 3.22 2dceA9 PHE 39 HB3 -0.01 -0.00 0.14 -0.04 3.06 3.14 2dceA9 PHE 39 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.17 2dceA9 PHE 39 HE2 -0.22 -0.03 -0.14 -0.04 7.38 6.96 2dceA9 PHE 39 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.19 2dceA9 GLU 40 H -0.00 0.11 -0.45 -0.55 8.60 7.71 2dceA9 GLU 40 HA 0.03 0.07 0.43 -0.75 4.29 4.07 2dceA9 GLU 40 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.12 2dceA9 GLU 40 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 2dceA9 GLU 40 HG2 -0.02 0.20 -0.03 -0.04 2.34 2.45 2dceA9 GLU 40 HG3 -0.06 -0.05 0.06 -0.04 2.34 2.25 2dceA9 GLY 41 H -0.01 -0.01 0.02 -0.55 8.43 7.89 2dceA9 GLY 41 HA2 0.03 0.06 0.23 -0.51 4.01 3.82 2dceA9 GLY 41 HA3 0.02 0.17 0.77 -0.51 4.01 4.46 2dceA9 ARG 42 H -0.01 0.19 0.18 -0.55 8.46 8.27 2dceA9 ARG 42 HA -0.01 0.26 0.91 -0.75 4.34 4.75 2dceA9 ARG 42 HB2 -0.05 -0.05 0.09 -0.04 1.90 1.85 2dceA9 ARG 42 HB3 -0.03 -0.17 0.20 -0.04 1.80 1.76 2dceA9 ARG 42 HG2 -0.03 -0.06 -0.28 -0.04 1.67 1.26 2dceA9 ARG 42 HG3 -0.05 0.01 0.00 -0.04 1.67 1.59 2dceA9 ARG 42 HD2 -0.02 0.10 0.02 -0.04 3.22 3.28 2dceA9 ARG 42 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.13 2dceA9 GLN 43 H -0.01 0.08 0.14 -0.55 8.47 8.13 2dceA9 GLN 43 HA 0.01 0.20 0.55 -0.75 4.36 4.37 2dceA9 GLN 43 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 2dceA9 GLN 43 HB3 -0.01 -0.10 0.19 -0.04 2.02 2.06 2dceA9 GLN 43 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 2dceA9 GLN 43 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 2dceA9 GLN 43 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2dceA9 GLN 43 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2dceA9 ALA 44 H -0.02 0.03 0.08 -0.55 8.40 7.96 2dceA9 ALA 44 HA 0.01 0.13 0.43 -0.75 4.34 4.16 2dceA9 ALA 44 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 2dceA9 LYS 45 H -0.06 -0.04 -0.22 -0.55 8.42 7.55 2dceA9 LYS 45 HA -0.14 0.05 0.55 -0.75 4.32 4.03 2dceA9 LYS 45 HB2 -0.12 -0.15 0.17 -0.04 1.87 1.73 2dceA9 LYS 45 HB3 -0.25 0.18 0.15 -0.04 1.79 1.84 2dceA9 LYS 45 HG2 -0.22 -0.11 -0.04 -0.04 1.46 1.05 2dceA9 LYS 45 HG3 -0.23 0.05 0.02 -0.04 1.46 1.26 2dceA9 LYS 45 HD2 -0.69 0.00 -0.27 -0.04 1.69 0.69 2dceA9 LYS 45 HD3 -1.22 0.01 -0.10 -0.04 1.68 0.34 2dceA9 LYS 45 HE2 -0.28 0.01 -0.07 -0.04 2.99 2.61 2dceA9 LYS 45 HE3 -0.57 -0.03 -0.09 -0.04 2.99 2.27 2dceA9 THR 46 H 0.25 0.21 0.28 -0.55 8.28 8.47 2dceA9 THR 46 HA 0.06 0.34 0.98 -0.75 4.39 5.01 2dceA9 THR 46 HB 0.06 -0.10 0.13 -0.04 4.32 4.36 2dceA9 THR 46 HG23 0.04 0.09 -0.19 -0.04 1.22 1.12 2dceA9 PRO 47 HA -0.27 0.08 0.39 -0.51 4.44 4.13 2dceA9 PRO 47 HB2 0.29 0.02 -0.04 -0.04 2.28 2.51 2dceA9 PRO 47 HB3 0.41 0.08 0.06 -0.04 2.02 2.53 2dceA9 PRO 47 HG2 0.11 -0.02 0.10 -0.04 2.03 2.18 2dceA9 PRO 47 HG3 0.18 0.11 0.09 -0.04 2.03 2.36 2dceA9 PRO 47 HD2 0.07 0.08 0.28 -0.04 3.68 4.07 2dceA9 PRO 47 HD3 0.08 0.31 0.25 -0.04 3.65 4.25 2dceA9 GLU 48 H 0.06 0.20 -0.11 -0.55 8.60 8.20 2dceA9 GLU 48 HA 0.04 0.12 0.42 -0.75 4.29 4.12 2dceA9 GLU 48 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 2dceA9 GLU 48 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2dceA9 GLU 48 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 2dceA9 GLU 48 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2dceA9 ARG 49 H 0.01 0.13 -0.36 -0.55 8.46 7.70 2dceA9 ARG 49 HA -0.04 0.12 0.50 -0.75 4.34 4.16 2dceA9 ARG 49 HB2 0.05 0.03 0.13 -0.04 1.90 2.07 2dceA9 ARG 49 HB3 0.01 0.05 0.09 -0.04 1.80 1.91 2dceA9 ARG 49 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.51 2dceA9 ARG 49 HG3 0.01 0.04 0.04 -0.04 1.67 1.73 2dceA9 ARG 49 HD2 0.27 0.02 0.05 -0.04 3.22 3.51 2dceA9 ARG 49 HD3 0.10 -0.11 -0.03 -0.04 3.22 3.14 2dceA9 TYR 50 H -0.23 0.37 -0.08 -0.55 8.29 7.80 2dceA9 TYR 50 HA -0.80 0.01 0.33 -0.75 4.56 3.35 2dceA9 TYR 50 HB2 -1.15 -0.03 0.09 -0.04 3.06 1.93 2dceA9 TYR 50 HB3 -0.46 0.12 0.12 -0.04 2.98 2.72 2dceA9 TYR 50 HD2 -0.14 0.03 -0.04 -0.04 7.15 6.95 2dceA9 TYR 50 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.89 2dceA9 LEU 51 H -0.10 0.31 -0.57 -0.55 8.37 7.46 2dceA9 LEU 51 HA -0.35 0.00 0.45 -0.75 4.35 3.70 2dceA9 LEU 51 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 2dceA9 LEU 51 HB3 -0.04 0.04 -0.04 -0.04 1.64 1.55 2dceA9 LEU 51 HG 0.13 0.01 -0.03 -0.04 1.64 1.71 2dceA9 LEU 51 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2dceA9 LEU 51 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 2dceA9 LYS 52 H -0.09 0.37 -0.07 -0.55 8.42 8.07 2dceA9 LYS 52 HA -0.03 0.02 0.34 -0.75 4.32 3.90 2dceA9 LYS 52 HB2 -0.03 0.05 0.18 -0.04 1.87 2.02 2dceA9 LYS 52 HB3 -0.07 0.07 0.14 -0.04 1.79 1.89 2dceA9 LYS 52 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.25 2dceA9 LYS 52 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 2dceA9 LYS 52 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2dceA9 LYS 52 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2dceA9 LYS 52 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2dceA9 LYS 52 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2dceA9 ILE 53 H -0.16 0.42 -0.34 -0.55 8.25 7.62 2dceA9 ILE 53 HA -0.06 0.08 0.44 -0.75 4.18 3.88 2dceA9 ILE 53 HB -0.18 0.05 0.06 -0.04 1.89 1.78 2dceA9 ILE 53 HG12 -0.08 0.05 -0.05 -0.04 1.49 1.37 2dceA9 ILE 53 HG13 -0.11 0.06 -0.04 -0.04 1.21 1.08 2dceA9 ILE 53 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 2dceA9 ILE 53 HD13 -0.08 -0.04 -0.18 -0.04 0.88 0.54 2dceA9 ARG 54 H -0.30 0.52 -0.06 -0.55 8.46 8.07 2dceA9 ARG 54 HA -0.08 -0.02 0.36 -0.75 4.34 3.85 2dceA9 ARG 54 HB2 -0.74 0.20 0.20 -0.04 1.90 1.52 2dceA9 ARG 54 HB3 -0.31 -0.06 0.22 -0.04 1.80 1.61 2dceA9 ARG 54 HG2 -0.07 -0.04 -0.14 -0.04 1.67 1.38 2dceA9 ARG 54 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2dceA9 ARG 54 HD2 0.11 -0.03 -0.04 -0.04 3.22 3.22 2dceA9 ARG 54 HD3 -0.38 -0.00 -0.03 -0.04 3.22 2.77 2dceA9 ASN 55 H -0.11 0.54 0.08 -0.55 8.53 8.50 2dceA9 ASN 55 HA -0.01 -0.06 0.31 -0.75 4.76 4.24 2dceA9 ASN 55 HB2 -0.01 0.14 0.03 -0.04 2.88 3.00 2dceA9 ASN 55 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.70 2dceA9 ASN 55 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2dceA9 ASN 55 HD22 -0.01 0.40 0.14 -0.04 7.74 8.23 2dceA9 TYR 56 H 0.11 0.32 -0.68 -0.55 8.29 7.49 2dceA9 TYR 56 HA -0.00 -0.02 0.40 -0.75 4.56 4.18 2dceA9 TYR 56 HB2 -0.02 0.11 0.15 -0.04 3.06 3.26 2dceA9 TYR 56 HB3 -0.01 0.20 0.21 -0.04 2.98 3.34 2dceA9 TYR 56 HD2 0.02 0.01 -0.13 -0.04 7.15 7.00 2dceA9 TYR 56 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2dceA9 ILE 57 H 0.19 0.60 0.11 -0.55 8.25 8.60 2dceA9 ILE 57 HA 0.20 -0.01 0.39 -0.75 4.18 4.01 2dceA9 ILE 57 HB 0.06 0.07 0.16 -0.04 1.89 2.15 2dceA9 ILE 57 HG12 0.34 -0.05 0.01 -0.04 1.49 1.75 2dceA9 ILE 57 HG13 0.23 0.11 0.10 -0.04 1.21 1.61 2dceA9 ILE 57 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2dceA9 ILE 57 HD13 0.14 -0.04 -0.08 -0.04 0.88 0.86 2dceA9 LEU 58 H 0.04 0.59 -0.16 -0.55 8.37 8.29 2dceA9 LEU 58 HA 0.13 0.00 0.31 -0.75 4.35 4.03 2dceA9 LEU 58 HB2 0.02 0.08 -0.02 -0.04 1.64 1.68 2dceA9 LEU 58 HB3 0.06 -0.00 -0.10 -0.04 1.64 1.56 2dceA9 LEU 58 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 2dceA9 LEU 58 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.72 2dceA9 LEU 58 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2dceA9 ASP 59 H -0.02 0.54 -0.32 -0.55 8.40 8.05 2dceA9 ASP 59 HA -0.04 -0.01 0.46 -0.75 4.63 4.29 2dceA9 ASP 59 HB2 -0.15 0.20 0.26 -0.04 2.71 2.98 2dceA9 ASP 59 HB3 -0.14 -0.06 0.00 -0.04 2.70 2.46 2dceA9 GLN 60 H -0.13 0.67 0.01 -0.55 8.47 8.47 2dceA9 GLN 60 HA -0.12 0.02 0.40 -0.75 4.36 3.90 2dceA9 GLN 60 HB2 0.02 0.08 0.13 -0.04 2.15 2.33 2dceA9 GLN 60 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.89 2dceA9 GLN 60 HG2 -0.67 0.28 0.03 -0.04 2.40 1.99 2dceA9 GLN 60 HG3 -0.15 -0.05 -0.04 -0.04 2.39 2.10 2dceA9 GLN 60 HE21 -1.05 0.04 0.00 -0.04 6.97 5.93 2dceA9 GLN 60 HE22 -0.33 -0.03 -0.04 -0.04 7.69 7.26 2dceA9 TRP 61 H 0.18 0.69 -0.13 -0.55 7.97 8.16 2dceA9 TRP 61 HA -0.05 -0.01 0.31 -0.75 4.62 4.12 2dceA9 TRP 61 HB2 -0.07 -0.07 0.06 -0.04 3.23 3.11 2dceA9 TRP 61 HB3 -0.06 0.20 0.16 -0.04 3.23 3.48 2dceA9 TRP 61 HD1 -0.04 0.09 0.07 -0.04 7.22 7.30 2dceA9 TRP 61 HE1 -0.00 0.08 0.05 -0.04 10.20 10.29 2dceA9 TRP 61 HE3 -0.06 0.05 0.05 -0.04 7.59 7.59 2dceA9 TRP 61 HZ2 0.05 0.06 0.00 -0.04 7.44 7.51 2dceA9 TRP 61 HZ3 0.03 0.10 -0.23 -0.04 7.13 6.99 2dceA9 TRP 61 HH2 0.08 0.13 -0.04 -0.04 7.19 7.32 2dceA9 GLU 62 H -0.15 0.39 -0.27 -0.55 8.60 8.02 2dceA9 GLU 62 HA -0.92 0.02 0.56 -0.75 4.29 3.19 2dceA9 GLU 62 HB2 -0.19 0.09 0.10 -0.04 2.09 2.05 2dceA9 GLU 62 HB3 -0.28 -0.04 0.07 -0.04 1.99 1.70 2dceA9 GLU 62 HG2 -0.15 0.08 0.14 -0.04 2.34 2.37 2dceA9 GLU 62 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.28 2dceA9 ILE 63 H -0.17 0.46 -0.07 -0.55 8.25 7.93 2dceA9 ILE 63 HA -0.13 -0.03 0.36 -0.75 4.18 3.62 2dceA9 ILE 63 HB -0.10 0.07 0.20 -0.04 1.89 2.01 2dceA9 ILE 63 HG12 -0.09 -0.07 0.05 -0.04 1.49 1.34 2dceA9 ILE 63 HG13 -0.11 0.20 0.09 -0.04 1.21 1.34 2dceA9 ILE 63 HG23 -0.07 -0.03 0.00 -0.04 0.93 0.79 2dceA9 ILE 63 HD13 -0.12 -0.05 -0.11 -0.04 0.88 0.56 2dceA9 CYS 64 H -0.23 0.07 -0.98 -0.55 8.50 6.82 2dceA9 CYS 64 HA -0.09 0.10 0.93 -0.75 4.58 4.76 2dceA9 CYS 64 HB2 -0.03 0.08 -0.03 -0.04 2.97 2.95 2dceA9 CYS 64 HB3 -0.01 0.00 -0.09 -0.04 2.97 2.82 2dceA9 LYS 65 H -0.52 0.28 0.17 -0.55 8.42 7.79 2dceA9 LYS 65 HA -0.44 -0.01 0.14 -0.75 4.32 3.25 2dceA9 LYS 65 HB2 -1.24 -0.10 0.10 -0.04 1.87 0.59 2dceA9 LYS 65 HB3 -1.80 0.19 0.21 -0.04 1.79 0.35 2dceA9 LYS 65 HG2 -0.46 0.27 0.09 -0.04 1.46 1.32 2dceA9 LYS 65 HG3 -0.35 -0.02 -0.32 -0.04 1.46 0.72 2dceA9 LYS 65 HD2 -0.92 -0.04 0.02 -0.04 1.69 0.71 2dceA9 LYS 65 HD3 -0.34 -0.03 0.02 -0.04 1.68 1.29 2dceA9 LYS 65 HE2 -0.10 -0.04 -0.00 -0.04 2.99 2.80 2dceA9 LYS 65 HE3 -0.17 0.00 -0.03 -0.04 2.99 2.75 2dceA9 PRO 66 HA -0.16 0.06 0.32 -0.51 4.44 4.14 2dceA9 PRO 66 HB2 0.08 -0.01 0.07 -0.04 2.28 2.38 2dceA9 PRO 66 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2dceA9 PRO 66 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2dceA9 PRO 66 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.08 2dceA9 PRO 66 HD2 -0.06 0.14 0.35 -0.04 3.68 4.07 2dceA9 PRO 66 HD3 -0.08 0.05 0.23 -0.04 3.65 3.81 2dceA9 LYS 67 H -0.06 0.42 -0.07 -0.55 8.42 8.16 2dceA9 LYS 67 HA 0.12 -0.10 0.40 -0.75 4.32 3.99 2dceA9 LYS 67 HB2 0.01 0.15 -0.05 -0.04 1.87 1.93 2dceA9 LYS 67 HB3 0.08 -0.08 0.03 -0.04 1.79 1.77 2dceA9 LYS 67 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 2dceA9 LYS 67 HG3 0.00 0.00 0.07 -0.04 1.46 1.49 2dceA9 LYS 67 HD2 0.06 -0.07 0.03 -0.04 1.69 1.67 2dceA9 LYS 67 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2dceA9 LYS 67 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 2dceA9 LYS 67 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2dceA9 TYR 68 H 0.29 0.01 0.17 -0.55 8.29 8.20 2dceA9 TYR 68 HA 0.38 0.06 0.33 -0.75 4.56 4.57 2dceA9 TYR 68 HB2 0.11 -0.01 0.09 -0.04 3.06 3.21 2dceA9 TYR 68 HB3 0.09 -0.03 0.05 -0.04 2.98 3.05 2dceA9 TYR 68 HD2 0.05 -0.01 -0.18 -0.04 7.15 6.97 2dceA9 TYR 68 HE2 -0.00 -0.11 -0.16 -0.04 6.85 6.54 2dceA9 LEU 69 H -0.85 0.13 0.06 -0.55 8.37 7.16 2dceA9 LEU 69 HA -0.10 0.17 0.87 -0.75 4.35 4.54 2dceA9 LEU 69 HB2 0.22 0.18 -0.12 -0.04 1.64 1.89 2dceA9 LEU 69 HB3 0.11 -0.08 0.09 -0.04 1.64 1.71 2dceA9 LEU 69 HG 0.15 0.09 -0.40 -0.04 1.64 1.45 2dceA9 LEU 69 HD13 0.08 0.00 -0.17 -0.04 0.93 0.80 2dceA9 LEU 69 HD23 0.26 -0.03 -0.11 -0.04 0.89 0.97 2dceA9 ASN 70 H -0.08 0.19 0.03 -0.55 8.53 8.12 2dceA9 ASN 70 HA 0.09 0.13 0.41 -0.75 4.76 4.64 2dceA9 ASN 70 HB2 0.01 -0.16 0.05 -0.04 2.88 2.74 2dceA9 ASN 70 HB3 0.09 -0.00 0.11 -0.04 2.79 2.95 2dceA9 ASN 70 HD21 0.22 -0.00 0.01 -0.04 7.03 7.22 2dceA9 ASN 70 HD22 0.20 0.06 -0.02 -0.04 7.74 7.94 2dceA9 LYS 71 H -0.08 0.20 0.19 -0.55 8.42 8.17 2dceA9 LYS 71 HA -1.44 0.19 0.43 -0.75 4.32 2.75 2dceA9 LYS 71 HB2 -0.19 0.00 0.06 -0.04 1.87 1.69 2dceA9 LYS 71 HB3 -0.17 0.10 0.09 -0.04 1.79 1.77 2dceA9 LYS 71 HG2 0.01 0.09 0.04 -0.04 1.46 1.57 2dceA9 LYS 71 HG3 -0.04 -0.18 0.15 -0.04 1.46 1.35 2dceA9 LYS 71 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2dceA9 LYS 71 HD3 -0.06 -0.00 -0.47 -0.04 1.68 1.11 2dceA9 LYS 71 HE2 0.04 0.05 0.00 -0.04 2.99 3.04 2dceA9 LYS 71 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dceA9 THR 72 H -0.07 0.09 -0.09 -0.55 8.28 7.66 2dceA9 THR 72 HA -0.04 0.14 0.58 -0.75 4.39 4.32 2dceA9 THR 72 HB -0.01 0.02 0.08 -0.04 4.32 4.36 2dceA9 THR 72 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 2dceA9 SER 73 H -0.05 0.06 -0.52 -0.55 8.46 7.40 2dceA9 SER 73 HA 0.02 0.09 0.34 -0.75 4.49 4.18 2dceA9 SER 73 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2dceA9 SER 73 HB3 -0.01 0.20 0.02 -0.04 3.93 4.10 2dceA9 VAL 74 H -0.03 0.14 -0.77 -0.55 8.24 7.04 2dceA9 VAL 74 HA 0.14 0.20 0.76 -0.75 4.13 4.48 2dceA9 VAL 74 HB 0.28 -0.01 0.05 -0.04 2.12 2.40 2dceA9 VAL 74 HG13 0.18 -0.01 -0.20 -0.04 0.97 0.89 2dceA9 VAL 74 HG23 0.09 0.05 -0.11 -0.04 0.95 0.93 2dceA9 ARG 75 H -0.01 0.25 -0.36 -0.55 8.46 7.80 2dceA9 ARG 75 HA -0.01 0.02 0.45 -0.75 4.34 4.04 2dceA9 ARG 75 HB2 -0.01 0.29 0.29 -0.04 1.90 2.43 2dceA9 ARG 75 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 2dceA9 ARG 75 HG2 -0.00 -0.07 0.09 -0.04 1.67 1.65 2dceA9 ARG 75 HG3 -0.02 0.09 0.10 -0.04 1.67 1.80 2dceA9 ARG 75 HD2 -0.01 -0.02 0.09 -0.04 3.22 3.24 2dceA9 ARG 75 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.20 2dceA9 PRO 76 HA -0.02 0.06 0.29 -0.51 4.44 4.26 2dceA9 PRO 76 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 2dceA9 PRO 76 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 2dceA9 PRO 76 HG2 0.02 0.12 -0.13 -0.04 2.03 2.00 2dceA9 PRO 76 HG3 0.01 0.01 -0.00 -0.04 2.03 2.00 2dceA9 PRO 76 HD2 0.01 0.07 -0.09 -0.04 3.68 3.62 2dceA9 PRO 76 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 2dceA9 GLY 77 H -0.01 0.05 -1.03 -0.55 8.43 6.89 2dceA9 GLY 77 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2dceA9 GLY 77 HA3 -0.01 0.05 0.17 -0.51 4.01 3.71 2dceA9 LEU 78 H -0.16 0.34 -0.25 -0.55 8.37 7.76 2dceA9 LEU 78 HA -0.19 0.12 0.84 -0.75 4.35 4.36 2dceA9 LEU 78 HB2 -0.16 0.02 0.15 -0.04 1.64 1.60 2dceA9 LEU 78 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.38 2dceA9 LEU 78 HG -0.80 -0.03 -0.15 -0.04 1.64 0.61 2dceA9 LEU 78 HD13 -0.22 -0.02 0.03 -0.04 0.93 0.67 2dceA9 LEU 78 HD23 -0.42 0.02 -0.07 -0.04 0.89 0.38 2dceA9 LYS 79 H -0.07 0.20 0.06 -0.55 8.42 8.06 2dceA9 LYS 79 HA -0.03 0.10 0.63 -0.75 4.32 4.27 2dceA9 LYS 79 HB2 -0.03 0.03 0.06 -0.04 1.87 1.89 2dceA9 LYS 79 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2dceA9 LYS 79 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2dceA9 LYS 79 HG3 -0.02 0.00 -0.07 -0.04 1.46 1.34 2dceA9 LYS 79 HD2 -0.02 0.11 -0.07 -0.04 1.69 1.68 2dceA9 LYS 79 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.33 2dceA9 LYS 79 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 2dceA9 LYS 79 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 2dceA9 ASN 80 H -0.02 0.13 0.09 -0.55 8.53 8.19 2dceA9 ASN 80 HA -0.01 -0.01 0.28 -0.75 4.76 4.28 2dceA9 ASN 80 HB2 -0.01 0.06 -0.26 -0.04 2.88 2.63 2dceA9 ASN 80 HB3 -0.00 0.00 0.22 -0.04 2.79 2.96 2dceA9 ASN 80 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 2dceA9 ASN 80 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 2dceA9 CYS 81 H -0.02 0.12 -0.56 -0.55 8.50 7.50 2dceA9 CYS 81 HA -0.00 0.14 0.80 -0.75 4.58 4.77 2dceA9 CYS 81 HB2 -0.06 0.02 -0.22 -0.04 2.97 2.66 2dceA9 CYS 81 HB3 -0.05 -0.07 -0.04 -0.04 2.97 2.78 2dceA9 GLY 82 H 0.03 0.21 -0.04 -0.55 8.43 8.08 2dceA9 GLY 82 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 2dceA9 GLY 82 HA3 0.11 0.06 0.61 -0.51 4.01 4.28 2dceA9 ASP 83 H 0.08 0.21 0.23 -0.55 8.40 8.37 2dceA9 ASP 83 HA 0.01 0.19 0.54 -0.75 4.63 4.63 2dceA9 ASP 83 HB2 0.03 -0.05 -0.06 -0.04 2.71 2.58 2dceA9 ASP 83 HB3 0.01 -0.11 0.05 -0.04 2.70 2.61 2dceA9 VAL 84 H 0.00 0.26 0.13 -0.55 8.24 8.08 2dceA9 VAL 84 HA 0.01 0.12 0.35 -0.75 4.13 3.86 2dceA9 VAL 84 HB -0.01 0.08 0.13 -0.04 2.12 2.28 2dceA9 VAL 84 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 2dceA9 VAL 84 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.86 2dceA9 ASN 85 H 0.01 -0.05 -0.73 -0.55 8.53 7.21 2dceA9 ASN 85 HA -0.00 0.14 0.51 -0.75 4.76 4.65 2dceA9 ASN 85 HB2 0.01 -0.07 0.05 -0.04 2.88 2.83 2dceA9 ASN 85 HB3 -0.00 0.07 -0.02 -0.04 2.79 2.79 2dceA9 ASN 85 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.84 2dceA9 ASN 85 HD22 -0.04 0.08 -0.02 -0.04 7.74 7.72 2dceA9 CYS 86 H 0.07 0.06 0.04 -0.55 8.50 8.13 2dceA9 CYS 86 HA 0.19 0.05 0.38 -0.75 4.58 4.44 2dceA9 CYS 86 HB2 0.17 -0.08 0.23 -0.04 2.97 3.25 2dceA9 CYS 86 HB3 0.40 0.05 0.03 -0.04 2.97 3.41 2dceA9 ILE 87 H 0.08 0.43 -0.19 -0.55 8.25 8.02 2dceA9 ILE 87 HA 0.08 0.04 0.34 -0.75 4.18 3.88 2dceA9 ILE 87 HB 0.04 0.02 0.08 -0.04 1.89 1.99 2dceA9 ILE 87 HG12 -0.00 0.08 0.03 -0.04 1.49 1.56 2dceA9 ILE 87 HG13 0.03 -0.10 0.02 -0.04 1.21 1.12 2dceA9 ILE 87 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 2dceA9 ILE 87 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2dceA9 GLY 88 H 0.07 0.36 -0.11 -0.55 8.43 8.21 2dceA9 GLY 88 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 2dceA9 GLY 88 HA3 0.11 0.08 0.31 -0.51 4.01 4.00 2dceA9 ARG 89 H 0.16 0.49 -0.37 -0.55 8.46 8.19 2dceA9 ARG 89 HA 0.16 -0.01 0.39 -0.75 4.34 4.13 2dceA9 ARG 89 HB2 0.19 0.15 0.22 -0.04 1.90 2.42 2dceA9 ARG 89 HB3 0.15 -0.02 0.01 -0.04 1.80 1.90 2dceA9 ARG 89 HG2 0.17 -0.02 0.01 -0.04 1.67 1.78 2dceA9 ARG 89 HG3 0.20 0.21 0.02 -0.04 1.67 2.06 2dceA9 ARG 89 HD2 0.13 -0.10 -0.19 -0.04 3.22 3.02 2dceA9 ARG 89 HD3 0.10 -0.01 -0.04 -0.04 3.22 3.24 2dceA9 ILE 90 H 0.19 0.62 0.01 -0.55 8.25 8.52 2dceA9 ILE 90 HA 0.28 -0.02 0.39 -0.75 4.18 4.08 2dceA9 ILE 90 HB 0.13 0.09 0.13 -0.04 1.89 2.20 2dceA9 ILE 90 HG12 0.32 -0.06 0.04 -0.04 1.49 1.76 2dceA9 ILE 90 HG13 0.21 0.15 0.13 -0.04 1.21 1.66 2dceA9 ILE 90 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2dceA9 ILE 90 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.72 2dceA9 HIS 91 H 0.22 0.60 -0.05 -0.55 8.41 8.63 2dceA9 HIS 91 HA 0.05 -0.01 0.29 -0.75 4.63 4.22 2dceA9 HIS 91 HB2 0.06 0.06 0.06 -0.04 3.26 3.41 2dceA9 HIS 91 HB3 0.06 -0.01 0.10 -0.04 3.20 3.31 2dceA9 HIS 91 HD2 0.05 -0.01 -0.04 -0.04 6.97 6.92 2dceA9 HIS 91 HE1 -0.13 0.15 -0.11 -0.04 7.75 7.62 2dceA9 THR 92 H 0.22 0.72 -0.10 -0.55 8.28 8.57 2dceA9 THR 92 HA 0.17 -0.05 0.36 -0.75 4.39 4.11 2dceA9 THR 92 HB 0.15 0.07 0.23 -0.04 4.32 4.72 2dceA9 THR 92 HG23 0.09 -0.03 -0.09 -0.04 1.22 1.15 2dceA9 TYR 93 H 0.23 0.59 0.01 -0.55 8.29 8.57 2dceA9 TYR 93 HA 0.04 -0.00 0.40 -0.75 4.56 4.24 2dceA9 TYR 93 HB2 0.07 0.04 0.14 -0.04 3.06 3.27 2dceA9 TYR 93 HB3 0.09 0.13 0.20 -0.04 2.98 3.36 2dceA9 TYR 93 HD2 0.08 0.02 0.02 -0.04 7.15 7.22 2dceA9 TYR 93 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 2dceA9 LEU 94 H 0.10 0.58 -0.07 -0.55 8.37 8.43 2dceA9 LEU 94 HA -0.40 -0.09 0.32 -0.75 4.35 3.43 2dceA9 LEU 94 HB2 -0.15 0.22 0.02 -0.04 1.64 1.69 2dceA9 LEU 94 HB3 -0.16 -0.10 -0.05 -0.04 1.64 1.29 2dceA9 LEU 94 HG 0.19 0.04 0.08 -0.04 1.64 1.91 2dceA9 LEU 94 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.68 2dceA9 LEU 94 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.81 2dceA9 GLU 95 H -0.08 0.52 -0.66 -0.55 8.60 7.82 2dceA9 GLU 95 HA -0.14 0.16 0.49 -0.75 4.29 4.05 2dceA9 GLU 95 HB2 -0.03 0.13 0.09 -0.04 2.09 2.24 2dceA9 GLU 95 HB3 0.11 -0.03 0.09 -0.04 1.99 2.12 2dceA9 GLU 95 HG2 0.18 0.05 0.08 -0.04 2.34 2.61 2dceA9 GLU 95 HG3 -0.07 -0.00 -0.09 -0.04 2.34 2.13 2dceA9 LEU 96 H -0.06 0.60 0.15 -0.55 8.37 8.52 2dceA9 LEU 96 HA -0.13 -0.00 0.53 -0.75 4.35 3.99 2dceA9 LEU 96 HB2 -0.04 0.02 0.16 -0.04 1.64 1.74 2dceA9 LEU 96 HB3 -0.03 0.06 0.09 -0.04 1.64 1.73 2dceA9 LEU 96 HG 0.08 0.20 -0.13 -0.04 1.64 1.76 2dceA9 LEU 96 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 2dceA9 LEU 96 HD23 0.15 -0.03 -0.12 -0.04 0.89 0.86 2dceA9 ILE 97 H -0.30 0.49 -0.07 -0.55 8.25 7.82 2dceA9 ILE 97 HA -0.14 0.11 0.51 -0.75 4.18 3.90 2dceA9 ILE 97 HB -0.16 -0.07 0.05 -0.04 1.89 1.67 2dceA9 ILE 97 HG12 -0.64 0.20 -0.02 -0.04 1.49 0.99 2dceA9 ILE 97 HG13 -0.26 0.03 0.06 -0.04 1.21 1.00 2dceA9 ILE 97 HG23 -0.40 -0.00 -0.03 -0.04 0.93 0.45 2dceA9 ILE 97 HD13 -0.34 -0.02 -0.04 -0.04 0.88 0.44 2dceA9 GLY 98 H -0.15 0.27 -0.52 -0.55 8.43 7.48 2dceA9 GLY 98 HA2 0.04 0.13 0.25 -0.51 4.01 3.92 2dceA9 GLY 98 HA3 0.21 0.10 0.71 -0.51 4.01 4.52 2dceA9 ALA 99 H -0.11 0.06 -0.36 -0.55 8.40 7.45 2dceA9 ALA 99 HA -0.04 0.06 0.25 -0.75 4.34 3.85 2dceA9 ALA 99 HB3 -0.09 -0.02 -0.01 -0.04 1.41 1.25 2dceA9 ILE 100 H -0.26 0.29 -0.66 -0.55 8.25 7.07 2dceA9 ILE 100 HA -1.28 0.16 0.83 -0.75 4.18 3.13 2dceA9 ILE 100 HB -0.90 -0.04 -0.03 -0.04 1.89 0.88 2dceA9 ILE 100 HG12 -0.31 -0.10 -0.48 -0.04 1.49 0.55 2dceA9 ILE 100 HG13 -0.39 0.03 -0.43 -0.04 1.21 0.38 2dceA9 ILE 100 HG23 -0.18 0.05 -0.29 -0.04 0.93 0.48 2dceA9 ILE 100 HD13 -0.60 0.01 -0.17 -0.04 0.88 0.08 2dceA9 ASN 101 H -3.18 0.15 0.07 -0.55 8.53 5.03 2dceA9 ASN 101 HA -0.86 0.08 0.27 -0.75 4.76 3.49 2dceA9 ASN 101 HB2 -0.21 0.07 -0.08 -0.04 2.88 2.62 2dceA9 ASN 101 HB3 0.05 -0.07 0.08 -0.04 2.79 2.80 2dceA9 ASN 101 HD21 -0.17 -0.02 -0.10 -0.04 7.03 6.70 2dceA9 ASN 101 HD22 -0.17 0.12 0.02 -0.04 7.74 7.67 2dceA9 PHE 102 H -0.16 0.02 -0.36 -0.55 8.34 7.29 2dceA9 PHE 102 HA -0.04 0.08 0.48 -0.75 4.62 4.39 2dceA9 PHE 102 HB2 -0.09 0.28 0.07 -0.04 3.15 3.37 2dceA9 PHE 102 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 2dceA9 PHE 102 HD2 -0.02 0.02 -0.22 -0.04 7.28 7.01 2dceA9 PHE 102 HE2 -0.03 -0.04 -0.36 -0.04 7.38 6.92 2dceA9 PHE 102 HZ -0.02 0.28 -0.22 -0.04 7.32 7.32 2dceA9 GLY 103 H -0.69 0.14 0.16 -0.55 8.43 7.49 2dceA9 GLY 103 HA2 -0.14 -0.03 0.40 -0.51 4.01 3.74 2dceA9 GLY 103 HA3 -0.27 0.04 0.33 -0.51 4.01 3.60 2dceA9 CYS 104 H 0.03 0.14 0.09 -0.55 8.50 8.21 2dceA9 CYS 104 HA 0.02 0.18 0.72 -0.75 4.58 4.74 2dceA9 CYS 104 HB2 0.04 0.05 -0.12 -0.04 2.97 2.89 2dceA9 CYS 104 HB3 0.02 -0.18 -0.01 -0.04 2.97 2.76 2dceA9 GLU 105 H -0.05 0.25 0.13 -0.55 8.60 8.39 2dceA9 GLU 105 HA -0.11 0.12 0.45 -0.75 4.29 3.99 2dceA9 GLU 105 HB2 -0.08 0.05 0.13 -0.04 2.09 2.15 2dceA9 GLU 105 HB3 -0.05 0.03 0.11 -0.04 1.99 2.05 2dceA9 GLU 105 HG2 -0.12 0.02 -0.22 -0.04 2.34 1.98 2dceA9 GLU 105 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.26 2dceA9 GLN 106 H -0.25 -0.01 -0.64 -0.55 8.47 7.03 2dceA9 GLN 106 HA -0.35 0.26 0.83 -0.75 4.36 4.34 2dceA9 GLN 106 HB2 -0.94 -0.04 0.00 -0.04 2.15 1.13 2dceA9 GLN 106 HB3 -1.77 -0.02 0.12 -0.04 2.02 0.31 2dceA9 GLN 106 HG2 -0.34 0.02 -0.01 -0.04 2.40 2.03 2dceA9 GLN 106 HG3 -0.26 0.01 -0.24 -0.04 2.39 1.86 2dceA9 GLN 106 HE21 -0.14 -0.07 -0.04 -0.04 6.97 6.68 2dceA9 GLN 106 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 2dceA9 ALA 107 H -0.33 0.28 -0.31 -0.55 8.40 7.49 2dceA9 ALA 107 HA -0.07 0.19 0.60 -0.75 4.34 4.30 2dceA9 ALA 107 HB3 -1.08 0.08 0.20 -0.04 1.41 0.58 2dceA9 VAL 108 H -0.27 0.24 0.10 -0.55 8.24 7.77 2dceA9 VAL 108 HA -0.08 0.23 0.77 -0.75 4.13 4.29 2dceA9 VAL 108 HB 0.05 -0.01 0.04 -0.04 2.12 2.15 2dceA9 VAL 108 HG13 0.11 -0.00 -0.05 -0.04 0.97 0.99 2dceA9 VAL 108 HG23 0.04 0.00 0.11 -0.04 0.95 1.06 2dceA9 TYR 109 H -0.70 -0.07 -0.27 -0.55 8.29 6.70 2dceA9 TYR 109 HA -0.02 0.27 0.82 -0.75 4.56 4.87 2dceA9 TYR 109 HB2 -0.05 0.07 -0.15 -0.04 3.06 2.89 2dceA9 TYR 109 HB3 -0.04 0.07 -0.17 -0.04 2.98 2.81 2dceA9 TYR 109 HD2 -0.07 0.05 -0.12 -0.04 7.15 6.97 2dceA9 TYR 109 HE2 -0.14 0.13 0.11 -0.04 6.85 6.91 2dceA9 ASN 110 H -0.65 -0.01 0.05 -0.55 8.53 7.38 2dceA9 ASN 110 HA 0.09 0.11 0.33 -0.75 4.76 4.53 2dceA9 ASN 110 HB2 -0.03 0.03 0.06 -0.04 2.88 2.89 2dceA9 ASN 110 HB3 -0.21 -0.02 0.15 -0.04 2.79 2.67 2dceA9 ASN 110 HD21 -0.38 0.01 0.11 -0.04 7.03 6.73 2dceA9 ASN 110 HD22 -0.21 0.27 -0.30 -0.04 7.74 7.45 2dceA9 ARG 111 H -0.12 -0.05 -0.76 -0.55 8.46 6.97 2dceA9 ARG 111 HA -0.04 0.19 0.51 -0.75 4.34 4.25 2dceA9 ARG 111 HB2 -0.04 -0.00 -0.01 -0.04 1.90 1.80 2dceA9 ARG 111 HB3 -0.08 0.03 -0.09 -0.04 1.80 1.62 2dceA9 ARG 111 HG2 -0.10 0.11 -0.11 -0.04 1.67 1.52 2dceA9 ARG 111 HG3 -0.05 0.03 -0.17 -0.04 1.67 1.45 2dceA9 ARG 111 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2dceA9 ARG 111 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11