============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -12.194 33.016 16.483 -99.200 -91.000 TRP6 6 1.020 -12.864 31.895 14.546 -99.200 -91.000 TRP 42 1.040 1.616 14.464 47.936 -99.200 -91.000 TRP6 42 1.020 1.632 12.221 47.147 -99.200 -91.000 PHE 53 1.000 -9.090 5.592 34.870 -99.200 -91.000 TYR 59 0.840 0.203 18.785 46.442 -99.200 -91.000 HIS 68 0.900 -10.501 37.187 38.020 -99.200 -91.000 PHE 98 1.000 -24.436 27.401 23.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmpA1 PRO 1 HA 0.03 -0.05 0.15 -0.51 4.44 4.05 1dmpA1 PRO 1 HB2 0.02 0.00 -0.07 -0.04 2.28 2.20 1dmpA1 PRO 1 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1dmpA1 PRO 1 HG2 0.01 -0.01 -0.07 -0.04 2.03 1.93 1dmpA1 PRO 1 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.99 1dmpA1 PRO 1 HD2 0.05 0.01 -0.01 -0.04 3.68 3.69 1dmpA1 PRO 1 HD3 0.06 -0.01 0.02 -0.04 3.65 3.68 1dmpA1 GLN 2 H 0.03 0.13 0.07 -0.55 8.47 8.15 1dmpA1 GLN 2 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 1dmpA1 GLN 2 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 1dmpA1 GLN 2 HA 0.02 0.17 0.85 -0.75 4.36 4.65 1dmpA1 GLN 2 HB2 0.03 0.02 0.03 -0.04 2.15 2.18 1dmpA1 GLN 2 HB3 0.03 -0.04 0.17 -0.04 2.02 2.14 1dmpA1 GLN 2 HG2 0.05 -0.05 -0.26 -0.04 2.40 2.10 1dmpA1 GLN 2 HG3 0.03 0.07 -0.06 -0.04 2.39 2.39 1dmpA1 VAL 3 H 0.02 0.24 0.14 -0.55 8.24 8.09 1dmpA1 VAL 3 HA 0.04 0.08 0.86 -0.75 4.13 4.36 1dmpA1 VAL 3 HB 0.00 -0.02 0.18 -0.04 2.12 2.24 1dmpA1 VAL 3 HG13 0.01 0.06 0.03 -0.04 0.97 1.03 1dmpA1 VAL 3 HG23 0.00 0.02 -0.10 -0.04 0.95 0.84 1dmpA1 THR 4 H 0.09 0.15 0.18 -0.55 8.28 8.15 1dmpA1 THR 4 HA 0.05 0.24 0.98 -0.75 4.39 4.90 1dmpA1 THR 4 HB 0.34 -0.09 0.18 -0.04 4.32 4.71 1dmpA1 THR 4 HG23 0.17 0.03 0.01 -0.04 1.22 1.39 1dmpA1 LEU 5 H -0.26 0.16 0.11 -0.55 8.37 7.83 1dmpA1 LEU 5 HA -0.10 0.39 0.69 -0.75 4.35 4.57 1dmpA1 LEU 5 HB2 -0.31 -0.02 0.07 -0.04 1.64 1.34 1dmpA1 LEU 5 HB3 -0.22 0.01 0.10 -0.04 1.64 1.49 1dmpA1 LEU 5 HG -0.08 0.02 -0.30 -0.04 1.64 1.24 1dmpA1 LEU 5 HD13 -0.10 -0.01 -0.00 -0.04 0.93 0.78 1dmpA1 LEU 5 HD23 -0.06 0.05 -0.08 -0.04 0.89 0.75 1dmpA1 TRP 6 H -0.04 0.09 -0.19 -0.55 7.97 7.28 1dmpA1 TRP 6 HE1 0.01 0.02 0.03 -0.04 10.20 10.21 1dmpA1 TRP 6 HA -0.00 0.09 0.52 -0.75 4.62 4.47 1dmpA1 TRP 6 HB2 -0.00 0.01 -0.00 -0.04 3.23 3.20 1dmpA1 TRP 6 HB3 -0.00 0.02 0.03 -0.04 3.23 3.24 1dmpA1 TRP 6 HD1 0.00 -0.01 0.02 -0.04 7.22 7.18 1dmpA1 TRP 6 HE3 -0.00 0.03 0.06 -0.04 7.59 7.63 1dmpA1 TRP 6 HZ2 0.01 0.00 0.00 -0.04 7.44 7.41 1dmpA1 TRP 6 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1dmpA1 TRP 6 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 1dmpA1 GLN 7 H 0.09 0.18 -0.29 -0.55 8.47 7.90 1dmpA1 GLN 7 HE21 0.15 -0.15 -0.04 -0.04 6.97 6.89 1dmpA1 GLN 7 HE22 0.08 0.22 0.02 -0.04 7.69 7.96 1dmpA1 GLN 7 HA 0.06 0.11 0.77 -0.75 4.36 4.54 1dmpA1 GLN 7 HB2 0.06 0.02 0.03 -0.04 2.15 2.22 1dmpA1 GLN 7 HB3 0.13 -0.03 -0.21 -0.04 2.02 1.86 1dmpA1 GLN 7 HG2 0.06 0.15 -0.23 -0.04 2.40 2.33 1dmpA1 GLN 7 HG3 0.06 0.00 -0.05 -0.04 2.39 2.36 1dmpA1 ARG 8 H 0.01 0.08 0.08 -0.55 8.46 8.08 1dmpA1 ARG 8 HA -0.02 0.07 0.33 -0.75 4.34 3.96 1dmpA1 ARG 8 HB2 -0.00 -0.04 -0.00 -0.04 1.90 1.81 1dmpA1 ARG 8 HB3 -0.01 0.04 -0.09 -0.04 1.80 1.69 1dmpA1 ARG 8 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.68 1dmpA1 ARG 8 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 1dmpA1 ARG 8 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1dmpA1 ARG 8 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 1dmpA1 PRO 9 HA 0.00 0.12 0.69 -0.51 4.44 4.74 1dmpA1 PRO 9 HB2 -0.02 -0.02 0.18 -0.04 2.28 2.38 1dmpA1 PRO 9 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 1dmpA1 PRO 9 HG2 -0.03 0.01 0.31 -0.04 2.03 2.28 1dmpA1 PRO 9 HG3 -0.03 0.04 0.16 -0.04 2.03 2.16 1dmpA1 PRO 9 HD2 -0.03 0.01 0.21 -0.04 3.68 3.84 1dmpA1 PRO 9 HD3 -0.04 0.18 0.22 -0.04 3.65 3.98 1dmpA1 LEU 10 H 0.00 0.25 0.25 -0.55 8.37 8.33 1dmpA1 LEU 10 HA -0.01 0.35 1.11 -0.75 4.35 5.05 1dmpA1 LEU 10 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1dmpA1 LEU 10 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1dmpA1 LEU 10 HG -0.01 -0.08 -0.57 -0.04 1.64 0.95 1dmpA1 LEU 10 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 1dmpA1 LEU 10 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.59 1dmpA1 VAL 11 H -0.01 0.42 0.38 -0.55 8.24 8.48 1dmpA1 VAL 11 HA 0.00 0.05 0.66 -0.75 4.13 4.09 1dmpA1 VAL 11 HB -0.01 0.01 -0.33 -0.04 2.12 1.74 1dmpA1 VAL 11 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 1dmpA1 VAL 11 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91 1dmpA1 THR 12 H 0.01 0.15 0.19 -0.55 8.28 8.08 1dmpA1 THR 12 HA -0.00 0.32 1.16 -0.75 4.39 5.11 1dmpA1 THR 12 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 1dmpA1 THR 12 HG23 0.00 0.04 -0.04 -0.04 1.22 1.17 1dmpA1 ILE 13 H -0.00 0.63 0.24 -0.55 8.25 8.57 1dmpA1 ILE 13 HA 0.01 0.39 1.04 -0.75 4.18 4.86 1dmpA1 ILE 13 HB -0.01 0.05 -0.11 -0.04 1.89 1.79 1dmpA1 ILE 13 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.26 1dmpA1 ILE 13 HG13 -0.02 0.02 -0.31 -0.04 1.21 0.86 1dmpA1 ILE 13 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.55 1dmpA1 ILE 13 HD13 -0.02 -0.01 -0.27 -0.04 0.88 0.55 1dmpA1 LYS 14 H 0.00 0.82 0.38 -0.55 8.42 9.07 1dmpA1 LYS 14 HA -0.01 0.39 1.00 -0.75 4.32 4.95 1dmpA1 LYS 14 HB2 0.00 0.00 0.02 -0.04 1.87 1.85 1dmpA1 LYS 14 HB3 0.00 -0.06 0.12 -0.04 1.79 1.82 1dmpA1 LYS 14 HG2 -0.01 -0.11 -0.23 -0.04 1.46 1.08 1dmpA1 LYS 14 HG3 -0.01 0.09 -0.17 -0.04 1.46 1.34 1dmpA1 LYS 14 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1dmpA1 LYS 14 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 1dmpA1 LYS 14 HE2 -0.00 -0.11 -0.06 -0.04 2.99 2.78 1dmpA1 LYS 14 HE3 -0.00 0.07 -0.13 -0.04 2.99 2.89 1dmpA1 ILE 15 H -0.02 0.76 0.10 -0.55 8.25 8.55 1dmpA1 ILE 15 HA -0.02 0.19 0.81 -0.75 4.18 4.42 1dmpA1 ILE 15 HB -0.05 0.04 -0.10 -0.04 1.89 1.75 1dmpA1 ILE 15 HG12 -0.02 -0.07 -0.50 -0.04 1.49 0.86 1dmpA1 ILE 15 HG13 -0.03 0.05 -0.10 -0.04 1.21 1.09 1dmpA1 ILE 15 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.75 1dmpA1 ILE 15 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.60 1dmpA1 GLY 16 H -0.02 0.24 0.14 -0.55 8.43 8.24 1dmpA1 GLY 16 HA2 -0.02 0.02 0.41 -0.51 4.01 3.92 1dmpA1 GLY 16 HA3 -0.04 0.14 0.42 -0.51 4.01 4.02 1dmpA1 GLY 17 H -0.01 0.05 -0.06 -0.55 8.43 7.87 1dmpA1 GLY 17 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.72 1dmpA1 GLY 17 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 1dmpA1 GLN 18 H -0.02 0.23 -0.78 -0.55 8.47 7.35 1dmpA1 GLN 18 HE21 -0.04 0.10 0.13 -0.04 6.97 7.11 1dmpA1 GLN 18 HE22 -0.03 0.50 0.18 -0.04 7.69 8.29 1dmpA1 GLN 18 HA -0.01 0.11 0.83 -0.75 4.36 4.54 1dmpA1 GLN 18 HB2 -0.03 0.29 0.05 -0.04 2.15 2.42 1dmpA1 GLN 18 HB3 -0.02 -0.02 -0.08 -0.04 2.02 1.86 1dmpA1 GLN 18 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 1dmpA1 GLN 18 HG3 -0.02 0.02 -0.20 -0.04 2.39 2.15 1dmpA1 LEU 19 H -0.01 0.20 0.19 -0.55 8.37 8.21 1dmpA1 LEU 19 HA -0.01 0.27 0.97 -0.75 4.35 4.83 1dmpA1 LEU 19 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.75 1dmpA1 LEU 19 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1dmpA1 LEU 19 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 1dmpA1 LEU 19 HD13 -0.00 0.02 -0.20 -0.04 0.93 0.70 1dmpA1 LEU 19 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1dmpA1 LYS 20 H -0.01 0.82 0.39 -0.55 8.42 9.07 1dmpA1 LYS 20 HA -0.01 0.18 0.79 -0.75 4.32 4.52 1dmpA1 LYS 20 HB2 -0.02 -0.05 -0.08 -0.04 1.87 1.68 1dmpA1 LYS 20 HB3 -0.02 0.02 0.13 -0.04 1.79 1.87 1dmpA1 LYS 20 HG2 -0.02 0.13 -0.06 -0.04 1.46 1.47 1dmpA1 LYS 20 HG3 -0.02 -0.09 -0.71 -0.04 1.46 0.60 1dmpA1 LYS 20 HD2 -0.03 -0.02 -0.16 -0.04 1.69 1.44 1dmpA1 LYS 20 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 1dmpA1 LYS 20 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 1dmpA1 LYS 20 HE3 -0.04 0.06 -0.07 -0.04 2.99 2.91 1dmpA1 GLU 21 H -0.01 0.23 0.24 -0.55 8.60 8.51 1dmpA1 GLU 21 HA -0.01 0.32 1.07 -0.75 4.29 4.92 1dmpA1 GLU 21 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1dmpA1 GLU 21 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1dmpA1 GLU 21 HG2 -0.00 0.07 0.00 -0.04 2.34 2.37 1dmpA1 GLU 21 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.16 1dmpA1 ALA 22 H -0.01 0.54 0.34 -0.55 8.40 8.72 1dmpA1 ALA 22 HA -0.02 0.18 0.82 -0.75 4.34 4.57 1dmpA1 ALA 22 HB3 -0.02 -0.01 -0.32 -0.04 1.41 1.02 1dmpA1 LEU 23 H -0.02 0.74 0.35 -0.55 8.37 8.89 1dmpA1 LEU 23 HA -0.02 0.22 0.54 -0.75 4.35 4.34 1dmpA1 LEU 23 HB2 -0.02 0.19 0.23 -0.04 1.64 2.00 1dmpA1 LEU 23 HB3 -0.02 -0.09 -0.20 -0.04 1.64 1.28 1dmpA1 LEU 23 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 1dmpA1 LEU 23 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1dmpA1 LEU 23 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 1dmpA1 LEU 24 H -0.02 0.66 0.33 -0.55 8.37 8.79 1dmpA1 LEU 24 HA -0.03 0.10 0.88 -0.75 4.35 4.55 1dmpA1 LEU 24 HB2 -0.02 -0.00 0.23 -0.04 1.64 1.81 1dmpA1 LEU 24 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1dmpA1 LEU 24 HG -0.02 0.06 -0.12 -0.04 1.64 1.52 1dmpA1 LEU 24 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1dmpA1 LEU 24 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1dmpA1 ASP 25 H -0.02 0.83 0.33 -0.55 8.40 8.98 1dmpA1 ASP 25 HA -0.03 0.12 0.91 -0.75 4.63 4.87 1dmpA1 ASP 25 HB2 -0.03 0.04 -0.25 -0.04 2.71 2.43 1dmpA1 ASP 25 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.62 1dmpA1 THR 26 H -0.03 0.27 0.13 -0.55 8.28 8.09 1dmpA1 THR 26 HA -0.02 0.15 0.59 -0.75 4.39 4.35 1dmpA1 THR 26 HB -0.02 0.03 0.08 -0.04 4.32 4.36 1dmpA1 THR 26 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 1dmpA1 GLY 27 H -0.03 0.07 -0.25 -0.55 8.43 7.67 1dmpA1 GLY 27 HA2 -0.03 0.24 0.87 -0.51 4.01 4.58 1dmpA1 GLY 27 HA3 -0.04 0.00 0.29 -0.51 4.01 3.76 1dmpA1 ALA 28 H -0.03 0.28 -0.46 -0.55 8.40 7.65 1dmpA1 ALA 28 HA -0.03 0.16 0.63 -0.75 4.34 4.35 1dmpA1 ALA 28 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1dmpA1 ASP 29 H -0.03 0.24 0.19 -0.55 8.40 8.26 1dmpA1 ASP 29 HA -0.02 0.17 0.77 -0.75 4.63 4.80 1dmpA1 ASP 29 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 1dmpA1 ASP 29 HB3 -0.01 0.00 0.10 -0.04 2.70 2.75 1dmpA1 ASP 30 H -0.02 0.17 -0.12 -0.55 8.40 7.88 1dmpA1 ASP 30 HA -0.00 0.13 0.60 -0.75 4.63 4.60 1dmpA1 ASP 30 HB2 -0.02 -0.02 -0.08 -0.04 2.71 2.55 1dmpA1 ASP 30 HB3 -0.01 0.16 -0.10 -0.04 2.70 2.71 1dmpA1 THR 31 H 0.00 0.25 0.16 -0.55 8.28 8.14 1dmpA1 THR 31 HA -0.01 0.12 0.69 -0.75 4.39 4.44 1dmpA1 THR 31 HB 0.00 0.10 0.26 -0.04 4.32 4.64 1dmpA1 THR 31 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1dmpA1 VAL 32 H -0.02 0.57 0.28 -0.55 8.24 8.52 1dmpA1 VAL 32 HA -0.01 0.28 1.01 -0.75 4.13 4.66 1dmpA1 VAL 32 HB -0.02 -0.01 0.03 -0.04 2.12 2.07 1dmpA1 VAL 32 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 1dmpA1 VAL 32 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1dmpA1 LEU 33 H -0.02 0.64 0.31 -0.55 8.37 8.75 1dmpA1 LEU 33 HA -0.03 0.02 0.85 -0.75 4.35 4.44 1dmpA1 LEU 33 HB2 -0.04 0.00 0.01 -0.04 1.64 1.56 1dmpA1 LEU 33 HB3 -0.05 0.26 -0.15 -0.04 1.64 1.66 1dmpA1 LEU 33 HG -0.04 0.01 -0.10 -0.04 1.64 1.48 1dmpA1 LEU 33 HD13 -0.02 -0.00 -0.33 -0.04 0.93 0.53 1dmpA1 LEU 33 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.61 1dmpA1 GLU 34 H -0.03 0.08 0.11 -0.55 8.60 8.21 1dmpA1 GLU 34 HA -0.04 0.28 0.81 -0.75 4.29 4.58 1dmpA1 GLU 34 HB2 -0.03 -0.06 0.09 -0.04 2.09 2.06 1dmpA1 GLU 34 HB3 -0.03 0.08 -0.06 -0.04 1.99 1.94 1dmpA1 GLU 34 HG2 -0.03 0.08 0.22 -0.04 2.34 2.57 1dmpA1 GLU 34 HG3 -0.02 0.03 0.05 -0.04 2.34 2.35 1dmpA1 GLU 35 H -0.04 0.17 0.18 -0.55 8.60 8.36 1dmpA1 GLU 35 HA -0.07 -0.04 0.35 -0.75 4.29 3.78 1dmpA1 GLU 35 HB2 -0.04 -0.02 0.04 -0.04 2.09 2.03 1dmpA1 GLU 35 HB3 -0.05 0.02 -0.14 -0.04 1.99 1.78 1dmpA1 GLU 35 HG2 -0.05 0.00 -0.00 -0.04 2.34 2.25 1dmpA1 GLU 35 HG3 -0.04 0.00 -0.02 -0.04 2.34 2.23 1dmpA1 MET 36 H -0.09 0.31 0.18 -0.55 8.47 8.33 1dmpA1 MET 36 HA -0.06 0.14 0.78 -0.75 4.52 4.63 1dmpA1 MET 36 HB2 -0.13 -0.08 -0.19 -0.04 2.15 1.71 1dmpA1 MET 36 HB3 -0.11 0.10 -0.38 -0.04 2.03 1.61 1dmpA1 MET 36 HG2 -0.06 0.00 -0.09 -0.04 2.63 2.44 1dmpA1 MET 36 HG3 -0.07 0.33 -0.33 -0.04 2.56 2.46 1dmpA1 MET 36 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.90 1dmpA1 SER 37 H -0.05 0.18 0.09 -0.55 8.46 8.14 1dmpA1 SER 37 HA -0.04 0.10 0.73 -0.75 4.49 4.53 1dmpA1 SER 37 HB2 -0.03 0.04 0.16 -0.04 3.95 4.08 1dmpA1 SER 37 HB3 -0.01 0.02 0.00 -0.04 3.93 3.90 1dmpA1 LEU 38 H -0.13 0.32 0.13 -0.55 8.37 8.14 1dmpA1 LEU 38 HA -0.15 0.19 0.62 -0.75 4.35 4.25 1dmpA1 LEU 38 HB2 -1.11 -0.02 -0.03 -0.04 1.64 0.44 1dmpA1 LEU 38 HB3 -0.62 0.08 -0.05 -0.04 1.64 1.00 1dmpA1 LEU 38 HG -0.32 -0.04 -0.33 -0.04 1.64 0.91 1dmpA1 LEU 38 HD13 -0.49 -0.01 -0.13 -0.04 0.93 0.25 1dmpA1 LEU 38 HD23 -0.15 0.04 -0.07 -0.04 0.89 0.67 1dmpA1 PRO 39 HA 0.13 0.07 0.65 -0.51 4.44 4.77 1dmpA1 PRO 39 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 1dmpA1 PRO 39 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1dmpA1 PRO 39 HG2 0.04 0.03 0.12 -0.04 2.03 2.18 1dmpA1 PRO 39 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1dmpA1 PRO 39 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 1dmpA1 PRO 39 HD3 -0.04 0.19 0.14 -0.04 3.65 3.90 1dmpA1 GLY 40 H 0.24 0.21 0.21 -0.55 8.43 8.54 1dmpA1 GLY 40 HA2 0.17 -0.01 0.32 -0.51 4.01 3.98 1dmpA1 GLY 40 HA3 0.40 0.23 0.53 -0.51 4.01 4.66 1dmpA1 ARG 41 H -0.14 0.06 0.12 -0.55 8.46 7.94 1dmpA1 ARG 41 HA -0.17 0.04 0.38 -0.75 4.34 3.84 1dmpA1 ARG 41 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 1dmpA1 ARG 41 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 1dmpA1 ARG 41 HG2 0.09 0.03 0.12 -0.04 1.67 1.86 1dmpA1 ARG 41 HG3 0.21 0.08 0.30 -0.04 1.67 2.22 1dmpA1 ARG 41 HD2 0.17 0.13 0.16 -0.04 3.22 3.63 1dmpA1 ARG 41 HD3 0.10 -0.05 0.22 -0.04 3.22 3.45 1dmpA1 TRP 42 H -0.71 0.30 0.21 -0.55 7.97 7.22 1dmpA1 TRP 42 HE1 0.01 0.06 -0.04 -0.04 10.20 10.18 1dmpA1 TRP 42 HA -0.37 0.30 0.69 -0.75 4.62 4.48 1dmpA1 TRP 42 HB2 -0.51 -0.03 -0.23 -0.04 3.23 2.42 1dmpA1 TRP 42 HB3 -1.78 0.05 -0.28 -0.04 3.23 1.18 1dmpA1 TRP 42 HD1 -0.26 0.02 -0.65 -0.04 7.22 6.28 1dmpA1 TRP 42 HE3 -0.12 0.13 -0.74 -0.04 7.59 6.82 1dmpA1 TRP 42 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.37 1dmpA1 TRP 42 HZ3 -0.03 -0.02 -0.15 -0.04 7.13 6.89 1dmpA1 TRP 42 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.08 1dmpA1 LYS 43 H 0.10 0.60 0.34 -0.55 8.42 8.91 1dmpA1 LYS 43 HA -0.12 0.18 0.92 -0.75 4.32 4.55 1dmpA1 LYS 43 HB2 0.03 0.16 0.15 -0.04 1.87 2.16 1dmpA1 LYS 43 HB3 -0.06 -0.02 0.13 -0.04 1.79 1.81 1dmpA1 LYS 43 HG2 0.01 0.02 0.16 -0.04 1.46 1.61 1dmpA1 LYS 43 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 1dmpA1 LYS 43 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1dmpA1 LYS 43 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.56 1dmpA1 LYS 43 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 1dmpA1 LYS 43 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1dmpA1 PRO 44 HA 0.26 0.25 1.04 -0.51 4.44 5.48 1dmpA1 PRO 44 HB2 0.15 0.02 0.11 -0.04 2.28 2.53 1dmpA1 PRO 44 HB3 0.36 0.02 0.12 -0.04 2.02 2.48 1dmpA1 PRO 44 HG2 0.08 0.02 0.03 -0.04 2.03 2.12 1dmpA1 PRO 44 HG3 0.10 0.03 0.08 -0.04 2.03 2.19 1dmpA1 PRO 44 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 1dmpA1 PRO 44 HD3 -0.02 0.14 0.21 -0.04 3.65 3.93 1dmpA1 LYS 45 H 0.10 0.62 0.43 -0.55 8.42 9.01 1dmpA1 LYS 45 HA 0.07 0.06 0.52 -0.75 4.32 4.21 1dmpA1 LYS 45 HB2 0.06 0.11 -0.10 -0.04 1.87 1.90 1dmpA1 LYS 45 HB3 0.06 -0.04 -0.29 -0.04 1.79 1.48 1dmpA1 LYS 45 HG2 0.03 -0.05 -0.39 -0.04 1.46 1.01 1dmpA1 LYS 45 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1dmpA1 LYS 45 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1dmpA1 LYS 45 HD3 0.03 -0.04 -0.15 -0.04 1.68 1.48 1dmpA1 LYS 45 HE2 -0.00 -0.05 -0.11 -0.04 2.99 2.78 1dmpA1 LYS 45 HE3 0.02 0.11 -0.01 -0.04 2.99 3.07 1dmpA1 MET 46 H 0.09 0.28 0.20 -0.55 8.47 8.49 1dmpA1 MET 46 HA 0.08 0.35 1.05 -0.75 4.52 5.26 1dmpA1 MET 46 HB2 0.24 -0.06 0.07 -0.04 2.15 2.37 1dmpA1 MET 46 HB3 0.49 0.03 -0.13 -0.04 2.03 2.38 1dmpA1 MET 46 HG2 0.18 -0.00 -0.24 -0.04 2.63 2.52 1dmpA1 MET 46 HG3 0.11 -0.01 -0.19 -0.04 2.56 2.43 1dmpA1 MET 46 HE3 0.07 -0.01 -0.10 -0.04 2.10 2.01 1dmpA1 ILE 47 H -0.04 0.68 0.33 -0.55 8.25 8.67 1dmpA1 ILE 47 HA -0.16 0.17 0.90 -0.75 4.18 4.34 1dmpA1 ILE 47 HB -0.14 0.04 0.10 -0.04 1.89 1.85 1dmpA1 ILE 47 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 1dmpA1 ILE 47 HG13 -0.11 -0.03 -0.23 -0.04 1.21 0.80 1dmpA1 ILE 47 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.65 1dmpA1 ILE 47 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 1dmpA1 GLY 48 H -0.37 0.16 0.17 -0.55 8.43 7.85 1dmpA1 GLY 48 HA2 -0.74 0.20 0.94 -0.51 4.01 3.90 1dmpA1 GLY 48 HA3 -0.71 0.01 0.30 -0.51 4.01 3.10 1dmpA1 GLY 49 H -0.16 0.63 0.13 -0.55 8.43 8.49 1dmpA1 GLY 49 HA2 -0.09 0.15 0.64 -0.51 4.01 4.20 1dmpA1 GLY 49 HA3 -0.07 0.01 0.31 -0.51 4.01 3.75 1dmpA1 ILE 50 H -0.04 0.22 0.06 -0.55 8.25 7.94 1dmpA1 ILE 50 HA -0.02 0.07 0.54 -0.75 4.18 4.02 1dmpA1 ILE 50 HB -0.02 -0.03 0.14 -0.04 1.89 1.94 1dmpA1 ILE 50 HG12 -0.01 0.00 0.05 -0.04 1.49 1.49 1dmpA1 ILE 50 HG13 -0.02 -0.00 -0.01 -0.04 1.21 1.14 1dmpA1 ILE 50 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1dmpA1 ILE 50 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1dmpA1 GLY 51 H 0.00 0.16 0.26 -0.55 8.43 8.31 1dmpA1 GLY 51 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 1dmpA1 GLY 51 HA3 0.01 0.06 0.44 -0.51 4.01 4.02 1dmpA1 GLY 52 H 0.02 0.19 -0.26 -0.55 8.43 7.84 1dmpA1 GLY 52 HA2 0.16 -0.02 0.10 -0.51 4.01 3.73 1dmpA1 GLY 52 HA3 0.07 0.33 0.74 -0.51 4.01 4.64 1dmpA1 PHE 53 H 0.30 0.18 0.15 -0.55 8.34 8.41 1dmpA1 PHE 53 HA -0.00 0.22 1.02 -0.75 4.62 5.10 1dmpA1 PHE 53 HB2 0.00 -0.05 0.09 -0.04 3.15 3.16 1dmpA1 PHE 53 HB3 0.00 0.03 -0.19 -0.04 3.06 2.85 1dmpA1 PHE 53 HD2 0.00 -0.07 -0.15 -0.04 7.28 7.02 1dmpA1 PHE 53 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1dmpA1 PHE 53 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 1dmpA1 ILE 54 H -0.04 0.58 0.31 -0.55 8.25 8.56 1dmpA1 ILE 54 HA 0.07 0.23 0.97 -0.75 4.18 4.69 1dmpA1 ILE 54 HB 0.00 0.11 -0.06 -0.04 1.89 1.90 1dmpA1 ILE 54 HG12 -0.04 0.00 -0.15 -0.04 1.49 1.26 1dmpA1 ILE 54 HG13 -0.03 -0.12 -0.08 -0.04 1.21 0.94 1dmpA1 ILE 54 HG23 0.01 0.03 -0.13 -0.04 0.93 0.79 1dmpA1 ILE 54 HD13 -0.02 0.02 -0.31 -0.04 0.88 0.53 1dmpA1 LYS 55 H 0.05 0.18 0.17 -0.55 8.42 8.26 1dmpA1 LYS 55 HA 0.06 0.21 0.87 -0.75 4.32 4.71 1dmpA1 LYS 55 HB2 0.04 -0.04 0.24 -0.04 1.87 2.07 1dmpA1 LYS 55 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1dmpA1 LYS 55 HG2 0.07 -0.03 -0.00 -0.04 1.46 1.46 1dmpA1 LYS 55 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1dmpA1 LYS 55 HD2 0.07 0.10 0.06 -0.04 1.69 1.89 1dmpA1 LYS 55 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1dmpA1 LYS 55 HE2 0.07 -0.02 -0.00 -0.04 2.99 2.99 1dmpA1 LYS 55 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 1dmpA1 VAL 56 H 0.03 0.86 0.49 -0.55 8.24 9.07 1dmpA1 VAL 56 HA -0.04 0.21 0.67 -0.75 4.13 4.22 1dmpA1 VAL 56 HB 0.00 -0.01 -0.32 -0.04 2.12 1.76 1dmpA1 VAL 56 HG13 0.02 -0.02 -0.37 -0.04 0.97 0.56 1dmpA1 VAL 56 HG23 -0.02 -0.00 -0.41 -0.04 0.95 0.48 1dmpA1 ARG 57 H -0.06 0.57 0.32 -0.55 8.46 8.74 1dmpA1 ARG 57 HA 0.07 0.29 1.34 -0.75 4.34 5.29 1dmpA1 ARG 57 HB2 -0.35 -0.07 -0.02 -0.04 1.90 1.42 1dmpA1 ARG 57 HB3 -0.23 0.05 -0.06 -0.04 1.80 1.52 1dmpA1 ARG 57 HG2 -0.58 0.02 -0.19 -0.04 1.67 0.87 1dmpA1 ARG 57 HG3 -0.36 0.05 -0.05 -0.04 1.67 1.27 1dmpA1 ARG 57 HD2 -3.19 0.01 -0.10 -0.04 3.22 -0.11 1dmpA1 ARG 57 HD3 -0.90 -0.01 -0.07 -0.04 3.22 2.19 1dmpA1 GLN 58 H 0.17 0.98 0.31 -0.55 8.47 9.38 1dmpA1 GLN 58 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.90 1dmpA1 GLN 58 HE22 0.04 -0.03 -0.12 -0.04 7.69 7.54 1dmpA1 GLN 58 HA 0.11 0.14 0.74 -0.75 4.36 4.60 1dmpA1 GLN 58 HB2 0.07 -0.01 -0.10 -0.04 2.15 2.07 1dmpA1 GLN 58 HB3 0.08 -0.04 0.15 -0.04 2.02 2.17 1dmpA1 GLN 58 HG2 0.07 -0.04 -0.41 -0.04 2.40 1.98 1dmpA1 GLN 58 HG3 0.07 0.05 -0.13 -0.04 2.39 2.33 1dmpA1 TYR 59 H 0.27 0.63 0.44 -0.55 8.29 9.09 1dmpA1 TYR 59 HA 0.15 0.24 0.96 -0.75 4.56 5.15 1dmpA1 TYR 59 HB2 0.04 0.04 0.19 -0.04 3.06 3.28 1dmpA1 TYR 59 HB3 0.06 0.02 0.01 -0.04 2.98 3.04 1dmpA1 TYR 59 HD2 0.05 0.06 -0.04 -0.04 7.15 7.17 1dmpA1 TYR 59 HE2 -0.05 -0.04 -0.38 -0.04 6.85 6.34 1dmpA1 ASP 60 H 0.16 0.31 0.20 -0.55 8.40 8.52 1dmpA1 ASP 60 HA 0.09 0.18 1.26 -0.75 4.63 5.41 1dmpA1 ASP 60 HB2 0.06 0.04 0.03 -0.04 2.71 2.79 1dmpA1 ASP 60 HB3 0.05 -0.02 -0.06 -0.04 2.70 2.63 1dmpA1 GLN 61 H 0.06 0.07 -0.15 -0.55 8.47 7.90 1dmpA1 GLN 61 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1dmpA1 GLN 61 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 1dmpA1 GLN 61 HA 0.04 -0.02 0.18 -0.75 4.36 3.80 1dmpA1 GLN 61 HB2 0.05 0.16 -0.17 -0.04 2.15 2.15 1dmpA1 GLN 61 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1dmpA1 GLN 61 HG2 0.04 0.01 -0.20 -0.04 2.40 2.21 1dmpA1 GLN 61 HG3 0.03 0.04 -0.06 -0.04 2.39 2.36 1dmpA1 ILE 62 H 0.05 0.49 0.03 -0.55 8.25 8.26 1dmpA1 ILE 62 HA 0.03 0.09 0.54 -0.75 4.18 4.09 1dmpA1 ILE 62 HB 0.03 -0.00 0.07 -0.04 1.89 1.95 1dmpA1 ILE 62 HG12 0.11 -0.08 -0.40 -0.04 1.49 1.08 1dmpA1 ILE 62 HG13 0.07 -0.02 -0.10 -0.04 1.21 1.12 1dmpA1 ILE 62 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 1dmpA1 ILE 62 HD13 0.12 0.02 -0.17 -0.04 0.88 0.81 1dmpA1 LEU 63 H 0.01 0.15 0.21 -0.55 8.37 8.19 1dmpA1 LEU 63 HA 0.01 0.16 0.67 -0.75 4.35 4.43 1dmpA1 LEU 63 HB2 0.01 -0.03 0.23 -0.04 1.64 1.81 1dmpA1 LEU 63 HB3 0.01 -0.07 0.08 -0.04 1.64 1.61 1dmpA1 LEU 63 HG 0.01 -0.01 0.02 -0.04 1.64 1.63 1dmpA1 LEU 63 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1dmpA1 LEU 63 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1dmpA1 ILE 64 H 0.01 0.65 0.45 -0.55 8.25 8.81 1dmpA1 ILE 64 HA 0.00 0.25 1.05 -0.75 4.18 4.72 1dmpA1 ILE 64 HB -0.00 -0.01 -0.09 -0.04 1.89 1.76 1dmpA1 ILE 64 HG12 0.00 -0.03 -0.28 -0.04 1.49 1.14 1dmpA1 ILE 64 HG13 -0.00 0.10 -0.03 -0.04 1.21 1.23 1dmpA1 ILE 64 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 1dmpA1 ILE 64 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 1dmpA1 GLU 65 H 0.01 0.69 0.27 -0.55 8.60 9.02 1dmpA1 GLU 65 HA 0.04 0.42 0.92 -0.75 4.29 4.92 1dmpA1 GLU 65 HB2 0.02 -0.01 -0.12 -0.04 2.09 1.94 1dmpA1 GLU 65 HB3 0.01 -0.01 0.16 -0.04 1.99 2.10 1dmpA1 GLU 65 HG2 0.02 -0.05 -0.13 -0.04 2.34 2.14 1dmpA1 GLU 65 HG3 0.04 0.04 -0.30 -0.04 2.34 2.08 1dmpA1 ILE 66 H 0.07 0.84 0.19 -0.55 8.25 8.81 1dmpA1 ILE 66 HA 0.02 0.24 0.61 -0.75 4.18 4.30 1dmpA1 ILE 66 HB -0.00 0.06 0.10 -0.04 1.89 2.00 1dmpA1 ILE 66 HG12 -0.01 -0.02 -0.19 -0.04 1.49 1.23 1dmpA1 ILE 66 HG13 0.01 -0.10 -0.46 -0.04 1.21 0.62 1dmpA1 ILE 66 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.77 1dmpA1 ILE 66 HD13 -0.00 0.02 -0.16 -0.04 0.88 0.70 1dmpA1 GLY 68 H 0.16 0.13 0.04 -0.55 8.43 8.22 1dmpA1 GLY 68 HA2 0.00 -0.08 0.04 -0.51 4.01 3.46 1dmpA1 GLY 68 HA3 -0.08 -0.05 0.29 -0.51 4.01 3.66 1dmpA1 HIS 69 H 0.19 0.37 -0.68 -0.55 8.41 7.74 1dmpA1 HIS 69 HA 0.00 0.18 0.91 -0.75 4.63 4.97 1dmpA1 HIS 69 HB2 0.00 0.05 0.24 -0.04 3.26 3.51 1dmpA1 HIS 69 HB3 0.00 0.05 -0.04 -0.04 3.20 3.17 1dmpA1 HIS 69 HD2 0.00 0.08 0.03 -0.04 6.97 7.04 1dmpA1 HIS 69 HE1 0.00 -0.05 -0.10 -0.04 7.75 7.56 1dmpA1 LYS 70 H 0.03 0.19 0.23 -0.55 8.42 8.32 1dmpA1 LYS 70 HA 0.04 0.25 0.93 -0.75 4.32 4.78 1dmpA1 LYS 70 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 1dmpA1 LYS 70 HB3 0.02 0.01 -0.00 -0.04 1.79 1.77 1dmpA1 LYS 70 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1dmpA1 LYS 70 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.24 1dmpA1 LYS 70 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1dmpA1 LYS 70 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.56 1dmpA1 LYS 70 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1dmpA1 LYS 70 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1dmpA1 ALA 71 H 0.03 0.65 0.43 -0.55 8.40 8.96 1dmpA1 ALA 71 HA 0.03 0.12 0.67 -0.75 4.34 4.41 1dmpA1 ALA 71 HB3 0.03 0.01 -0.10 -0.04 1.41 1.30 1dmpA1 ILE 72 H 0.02 0.27 0.17 -0.55 8.25 8.16 1dmpA1 ILE 72 HA 0.02 0.30 0.71 -0.75 4.18 4.45 1dmpA1 ILE 72 HB 0.02 0.05 -0.23 -0.04 1.89 1.69 1dmpA1 ILE 72 HG12 0.02 -0.08 -0.25 -0.04 1.49 1.15 1dmpA1 ILE 72 HG13 0.03 -0.03 -0.72 -0.04 1.21 0.44 1dmpA1 ILE 72 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1dmpA1 ILE 72 HD13 0.02 0.03 -0.09 -0.04 0.88 0.80 1dmpA1 GLY 73 H 0.02 0.50 0.16 -0.55 8.43 8.57 1dmpA1 GLY 73 HA2 0.03 0.08 0.25 -0.51 4.01 3.85 1dmpA1 GLY 73 HA3 0.02 0.11 0.51 -0.51 4.01 4.14 1dmpA1 THR 74 H 0.03 0.17 0.18 -0.55 8.28 8.12 1dmpA1 THR 74 HA 0.07 0.21 1.05 -0.75 4.39 4.97 1dmpA1 THR 74 HB 0.03 -0.04 0.21 -0.04 4.32 4.48 1dmpA1 THR 74 HG23 0.06 0.05 -0.12 -0.04 1.22 1.17 1dmpA1 VAL 75 H 0.10 0.35 0.26 -0.55 8.24 8.40 1dmpA1 VAL 75 HA 0.03 0.22 0.82 -0.75 4.13 4.45 1dmpA1 VAL 75 HB 0.00 -0.02 -0.01 -0.04 2.12 2.05 1dmpA1 VAL 75 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1dmpA1 VAL 75 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.67 1dmpA1 LEU 76 H 0.03 0.36 0.15 -0.55 8.37 8.37 1dmpA1 LEU 76 HA 0.10 0.36 1.07 -0.75 4.35 5.13 1dmpA1 LEU 76 HB2 0.01 0.16 0.22 -0.04 1.64 1.99 1dmpA1 LEU 76 HB3 0.02 -0.04 -0.15 -0.04 1.64 1.43 1dmpA1 LEU 76 HG 0.04 0.01 -0.28 -0.04 1.64 1.38 1dmpA1 LEU 76 HD13 0.04 0.02 -0.31 -0.04 0.93 0.64 1dmpA1 LEU 76 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1dmpA1 VAL 77 H 0.08 0.55 0.35 -0.55 8.24 8.66 1dmpA1 VAL 77 HA -0.02 0.38 1.53 -0.75 4.13 5.27 1dmpA1 VAL 77 HB -0.06 0.20 -0.08 -0.04 2.12 2.14 1dmpA1 VAL 77 HG13 -0.07 0.00 -0.23 -0.04 0.97 0.62 1dmpA1 VAL 77 HG23 -0.09 -0.03 -0.08 -0.04 0.95 0.71 1dmpA1 GLY 78 H -0.04 0.66 0.32 -0.55 8.43 8.83 1dmpA1 GLY 78 HA2 -0.06 0.13 0.72 -0.51 4.01 4.29 1dmpA1 GLY 78 HA3 -0.04 0.05 0.05 -0.51 4.01 3.56 1dmpA1 PRO 79 HA -0.03 0.09 0.51 -0.51 4.44 4.50 1dmpA1 PRO 79 HB2 -0.01 0.04 0.17 -0.04 2.28 2.43 1dmpA1 PRO 79 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1dmpA1 PRO 79 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1dmpA1 PRO 79 HG3 -0.01 0.04 0.14 -0.04 2.03 2.15 1dmpA1 PRO 79 HD2 -0.02 0.08 0.00 -0.04 3.68 3.70 1dmpA1 PRO 79 HD3 -0.03 0.24 0.27 -0.04 3.65 4.09 1dmpA1 THR 80 H -0.03 0.41 0.16 -0.55 8.28 8.27 1dmpA1 THR 80 HA -0.02 0.17 0.69 -0.75 4.39 4.48 1dmpA1 THR 80 HB -0.03 -0.03 -0.25 -0.04 4.32 3.97 1dmpA1 THR 80 HG23 -0.03 0.04 -0.39 -0.04 1.22 0.80 1dmpA1 PRO 81 HA -0.01 0.09 0.50 -0.51 4.44 4.50 1dmpA1 PRO 81 HB2 -0.02 0.01 -0.08 -0.04 2.28 2.16 1dmpA1 PRO 81 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1dmpA1 PRO 81 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1dmpA1 PRO 81 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1dmpA1 PRO 81 HD2 -0.02 0.08 0.18 -0.04 3.68 3.87 1dmpA1 PRO 81 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 1dmpA1 VAL 82 H -0.02 0.21 -0.23 -0.55 8.24 7.65 1dmpA1 VAL 82 HA -0.02 0.11 0.74 -0.75 4.13 4.22 1dmpA1 VAL 82 HB -0.02 0.06 -0.29 -0.04 2.12 1.83 1dmpA1 VAL 82 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1dmpA1 VAL 82 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 1dmpA1 ASN 83 H -0.02 0.17 0.21 -0.55 8.53 8.35 1dmpA1 ASN 83 HD21 -0.02 -0.03 0.12 -0.04 7.03 7.05 1dmpA1 ASN 83 HD22 -0.02 0.56 0.27 -0.04 7.74 8.52 1dmpA1 ASN 83 HA -0.02 0.25 0.79 -0.75 4.76 5.03 1dmpA1 ASN 83 HB2 -0.02 0.00 0.19 -0.04 2.88 3.01 1dmpA1 ASN 83 HB3 -0.02 0.03 0.15 -0.04 2.79 2.91 1dmpA1 ILE 84 H -0.02 0.68 0.39 -0.55 8.25 8.76 1dmpA1 ILE 84 HA -0.02 0.13 0.72 -0.75 4.18 4.25 1dmpA1 ILE 84 HB -0.02 0.02 0.23 -0.04 1.89 2.07 1dmpA1 ILE 84 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.25 1dmpA1 ILE 84 HG13 -0.02 0.06 -0.63 -0.04 1.21 0.57 1dmpA1 ILE 84 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1dmpA1 ILE 84 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1dmpA1 ILE 85 H -0.02 0.70 0.29 -0.55 8.25 8.67 1dmpA1 ILE 85 HA -0.02 0.02 0.82 -0.75 4.18 4.25 1dmpA1 ILE 85 HB -0.02 -0.01 0.23 -0.04 1.89 2.05 1dmpA1 ILE 85 HG12 -0.02 0.01 -0.25 -0.04 1.49 1.18 1dmpA1 ILE 85 HG13 -0.02 0.03 -0.20 -0.04 1.21 0.98 1dmpA1 ILE 85 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1dmpA1 ILE 85 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.63 1dmpA1 GLY 86 H -0.01 0.06 -0.11 -0.55 8.43 7.82 1dmpA1 GLY 86 HA2 -0.02 0.52 0.78 -0.51 4.01 4.78 1dmpA1 GLY 86 HA3 -0.02 0.03 -0.07 -0.51 4.01 3.45 1dmpA1 ARG 87 H -0.01 0.74 0.17 -0.55 8.46 8.81 1dmpA1 ARG 87 HA -0.01 0.03 0.05 -0.75 4.34 3.65 1dmpA1 ARG 87 HB2 -0.01 0.05 0.07 -0.04 1.90 1.98 1dmpA1 ARG 87 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.84 1dmpA1 ARG 87 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 1dmpA1 ARG 87 HG3 -0.01 0.25 0.10 -0.04 1.67 1.96 1dmpA1 ARG 87 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 1dmpA1 ARG 87 HD3 -0.01 0.13 -0.01 -0.04 3.22 3.28 1dmpA1 ASN 88 H -0.00 0.33 -0.10 -0.55 8.53 8.21 1dmpA1 ASN 88 HD21 0.01 0.20 0.03 -0.04 7.03 7.24 1dmpA1 ASN 88 HD22 0.01 -0.08 0.05 -0.04 7.74 7.68 1dmpA1 ASN 88 HA 0.00 0.13 0.77 -0.75 4.76 4.91 1dmpA1 ASN 88 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1dmpA1 ASN 88 HB3 0.00 0.14 0.22 -0.04 2.79 3.10 1dmpA1 LEU 89 H -0.01 0.28 -0.37 -0.55 8.37 7.73 1dmpA1 LEU 89 HA 0.00 0.22 0.83 -0.75 4.35 4.65 1dmpA1 LEU 89 HB2 -0.01 -0.06 -0.01 -0.04 1.64 1.53 1dmpA1 LEU 89 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 1dmpA1 LEU 89 HG 0.00 0.02 -0.12 -0.04 1.64 1.50 1dmpA1 LEU 89 HD13 0.01 0.02 -0.28 -0.04 0.93 0.64 1dmpA1 LEU 89 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 1dmpA1 LEU 90 H -0.01 0.51 0.08 -0.55 8.37 8.40 1dmpA1 LEU 90 HA -0.03 0.05 0.38 -0.75 4.35 3.99 1dmpA1 LEU 90 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.53 1dmpA1 LEU 90 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1dmpA1 LEU 90 HG -0.02 0.12 -0.21 -0.04 1.64 1.49 1dmpA1 LEU 90 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.55 1dmpA1 LEU 90 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1dmpA1 THR 91 H -0.00 0.43 -0.31 -0.55 8.28 7.84 1dmpA1 THR 91 HA -0.00 0.12 0.67 -0.75 4.39 4.43 1dmpA1 THR 91 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1dmpA1 THR 91 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1dmpA1 GLN 92 H -0.00 0.37 -0.52 -0.55 8.47 7.77 1dmpA1 GLN 92 HE21 0.02 0.44 0.16 -0.04 6.97 7.54 1dmpA1 GLN 92 HE22 0.01 0.22 0.15 -0.04 7.69 8.03 1dmpA1 GLN 92 HA 0.01 0.16 0.71 -0.75 4.36 4.50 1dmpA1 GLN 92 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1dmpA1 GLN 92 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1dmpA1 GLN 92 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 1dmpA1 GLN 92 HG3 0.01 0.08 0.03 -0.04 2.39 2.47 1dmpA1 ILE 93 H -0.01 0.35 -0.01 -0.55 8.25 8.03 1dmpA1 ILE 93 HA 0.04 0.10 0.61 -0.75 4.18 4.18 1dmpA1 ILE 93 HB -0.06 0.04 0.13 -0.04 1.89 1.96 1dmpA1 ILE 93 HG12 -0.13 -0.07 -0.06 -0.04 1.49 1.20 1dmpA1 ILE 93 HG13 -0.25 0.03 0.01 -0.04 1.21 0.95 1dmpA1 ILE 93 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.55 1dmpA1 ILE 93 HD13 0.04 0.03 -0.25 -0.04 0.88 0.66 1dmpA1 GLY 94 H -0.00 0.09 -0.72 -0.55 8.43 7.25 1dmpA1 GLY 94 HA2 0.01 0.04 0.22 -0.51 4.01 3.77 1dmpA1 GLY 94 HA3 0.02 0.07 0.50 -0.51 4.01 4.08 1dmpA1 ALA 95 H -0.02 0.51 0.06 -0.55 8.40 8.41 1dmpA1 ALA 95 HA -0.02 0.13 0.50 -0.75 4.34 4.20 1dmpA1 ALA 95 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.29 1dmpA1 THR 96 H -0.00 0.22 0.18 -0.55 8.28 8.13 1dmpA1 THR 96 HA 0.01 0.09 0.72 -0.75 4.39 4.46 1dmpA1 THR 96 HB 0.01 0.02 0.03 -0.04 4.32 4.33 1dmpA1 THR 96 HG23 0.01 -0.02 -0.32 -0.04 1.22 0.85 1dmpA1 LEU 97 H 0.04 0.19 0.12 -0.55 8.37 8.17 1dmpA1 LEU 97 HA 0.04 0.23 1.05 -0.75 4.35 4.92 1dmpA1 LEU 97 HB2 0.03 -0.00 -0.04 -0.04 1.64 1.58 1dmpA1 LEU 97 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 1dmpA1 LEU 97 HG 0.07 0.02 0.06 -0.04 1.64 1.75 1dmpA1 LEU 97 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1dmpA1 LEU 97 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.76 1dmpA1 ASN 98 H 0.08 0.26 0.11 -0.55 8.53 8.44 1dmpA1 ASN 98 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 1dmpA1 ASN 98 HD22 -0.05 0.06 -0.01 -0.04 7.74 7.70 1dmpA1 ASN 98 HA 0.02 0.22 1.00 -0.75 4.76 5.24 1dmpA1 ASN 98 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 1dmpA1 ASN 98 HB3 0.02 0.02 -0.15 -0.04 2.79 2.63 1dmpA1 PHE 99 H -0.25 0.31 -0.00 -0.55 8.34 7.84 1dmpA1 PHE 99 HA -0.00 0.16 0.19 -0.75 4.62 4.21 1dmpA1 PHE 99 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 1dmpA1 PHE 99 HB3 -0.02 0.08 -0.02 -0.04 3.06 3.06 1dmpA1 PHE 99 HD2 -0.01 -0.03 -0.15 -0.04 7.28 7.04 1dmpA1 PHE 99 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 1dmpA1 PHE 99 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26