============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 6.701 -5.079 -15.383 -99.200 -91.000 PHE 35 1.000 -0.854 1.424 -0.081 -99.200 -91.000 HIS 70 0.900 -1.451 11.984 -10.915 -99.200 -91.000 PHE 75 1.000 0.995 0.373 4.241 -99.200 -91.000 HIS 83 0.900 -3.255 -2.497 7.219 -99.200 -91.000 HIS 93 0.900 -6.725 13.275 11.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmcA12 GLY 1 HA2 0.01 -0.06 0.17 -0.51 4.01 3.62 2dmcA12 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 2dmcA12 SER 2 H 0.01 0.09 0.09 -0.55 8.46 8.10 2dmcA12 SER 2 HA 0.01 0.02 0.30 -0.75 4.49 4.06 2dmcA12 SER 2 HB2 0.00 -0.05 -0.18 -0.04 3.95 3.68 2dmcA12 SER 2 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 2dmcA12 SER 3 H 0.01 0.01 -0.21 -0.55 8.46 7.72 2dmcA12 SER 3 HA 0.01 0.13 0.75 -0.75 4.49 4.62 2dmcA12 SER 3 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 2dmcA12 SER 3 HB3 0.01 0.10 -0.08 -0.04 3.93 3.92 2dmcA12 GLY 4 H 0.01 0.02 0.15 -0.55 8.43 8.06 2dmcA12 GLY 4 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 2dmcA12 GLY 4 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 2dmcA12 SER 5 H 0.01 -0.03 0.17 -0.55 8.46 8.06 2dmcA12 SER 5 HA 0.01 -0.00 0.39 -0.75 4.49 4.13 2dmcA12 SER 5 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 2dmcA12 SER 5 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2dmcA12 SER 6 H 0.01 -0.02 0.21 -0.55 8.46 8.10 2dmcA12 SER 6 HA 0.01 0.22 0.88 -0.75 4.49 4.84 2dmcA12 SER 6 HB2 0.00 -0.11 0.18 -0.04 3.95 3.98 2dmcA12 SER 6 HB3 0.00 0.07 0.05 -0.04 3.93 4.00 2dmcA12 GLY 7 H 0.00 -0.08 0.13 -0.55 8.43 7.94 2dmcA12 GLY 7 HA2 0.00 -0.07 0.36 -0.51 4.01 3.80 2dmcA12 GLY 7 HA3 0.00 0.27 0.71 -0.51 4.01 4.48 2dmcA12 ILE 8 H 0.00 0.05 0.13 -0.55 8.25 7.88 2dmcA12 ILE 8 HA -0.00 0.04 0.34 -0.75 4.18 3.81 2dmcA12 ILE 8 HB -0.00 0.07 -0.12 -0.04 1.89 1.80 2dmcA12 ILE 8 HG12 0.00 -0.05 0.11 -0.04 1.49 1.51 2dmcA12 ILE 8 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 2dmcA12 ILE 8 HG23 0.00 0.00 0.06 -0.04 0.93 0.95 2dmcA12 ILE 8 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2dmcA12 PRO 9 HA -0.01 0.13 0.42 -0.51 4.44 4.48 2dmcA12 PRO 9 HB2 -0.01 0.01 0.11 -0.04 2.28 2.36 2dmcA12 PRO 9 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2dmcA12 PRO 9 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2dmcA12 PRO 9 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2dmcA12 PRO 9 HD2 -0.00 0.06 0.14 -0.04 3.68 3.84 2dmcA12 PRO 9 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2dmcA12 GLY 10 H -0.01 0.40 0.26 -0.55 8.43 8.53 2dmcA12 GLY 10 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 2dmcA12 GLY 10 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 2dmcA12 SER 11 H 0.01 0.13 0.10 -0.55 8.46 8.15 2dmcA12 SER 11 HA 0.03 0.21 0.88 -0.75 4.49 4.86 2dmcA12 SER 11 HB2 0.07 -0.02 0.11 -0.04 3.95 4.07 2dmcA12 SER 11 HB3 0.02 0.06 0.03 -0.04 3.93 4.01 2dmcA12 PRO 12 HA 0.00 0.05 0.31 -0.51 4.44 4.29 2dmcA12 PRO 12 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2dmcA12 PRO 12 HB3 -0.02 0.01 0.03 -0.04 2.02 1.99 2dmcA12 PRO 12 HG2 0.02 0.00 -0.01 -0.04 2.03 2.00 2dmcA12 PRO 12 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 2dmcA12 PRO 12 HD2 0.03 0.10 0.26 -0.04 3.68 4.02 2dmcA12 PRO 12 HD3 0.00 0.25 -0.24 -0.04 3.65 3.62 2dmcA12 PHE 13 H 0.16 -0.00 -0.65 -0.55 8.34 7.30 2dmcA12 PHE 13 HA -0.02 0.03 0.44 -0.75 4.62 4.31 2dmcA12 PHE 13 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2dmcA12 PHE 13 HB3 -0.02 -0.00 0.07 -0.04 3.06 3.06 2dmcA12 PHE 13 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 2dmcA12 PHE 13 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 2dmcA12 PHE 13 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2dmcA12 THR 14 H -0.42 0.20 0.28 -0.55 8.28 7.78 2dmcA12 THR 14 HA -0.24 0.16 0.77 -0.75 4.39 4.33 2dmcA12 THR 14 HB -0.12 -0.06 0.05 -0.04 4.32 4.15 2dmcA12 THR 14 HG23 -0.06 0.01 -0.39 -0.04 1.22 0.74 2dmcA12 ALA 15 H -0.16 0.20 0.13 -0.55 8.40 8.02 2dmcA12 ALA 15 HA -0.20 0.18 0.98 -0.75 4.34 4.54 2dmcA12 ALA 15 HB3 -0.09 0.01 0.02 -0.04 1.41 1.30 2dmcA12 LYS 16 H -0.10 0.27 0.12 -0.55 8.42 8.15 2dmcA12 LYS 16 HA -0.05 0.13 0.87 -0.75 4.32 4.51 2dmcA12 LYS 16 HB2 -0.07 0.03 0.07 -0.04 1.87 1.87 2dmcA12 LYS 16 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 2dmcA12 LYS 16 HG2 -0.07 0.12 -0.38 -0.04 1.46 1.10 2dmcA12 LYS 16 HG3 -0.06 0.01 -0.11 -0.04 1.46 1.27 2dmcA12 LYS 16 HD2 -0.04 -0.06 0.05 -0.04 1.69 1.61 2dmcA12 LYS 16 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 2dmcA12 LYS 16 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 2dmcA12 LYS 16 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2dmcA12 ILE 17 H -0.03 0.19 0.05 -0.55 8.25 7.92 2dmcA12 ILE 17 HA -0.02 0.15 0.60 -0.75 4.18 4.16 2dmcA12 ILE 17 HB -0.01 0.02 0.20 -0.04 1.89 2.05 2dmcA12 ILE 17 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 2dmcA12 ILE 17 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.17 2dmcA12 ILE 17 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 2dmcA12 ILE 17 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 2dmcA12 THR 18 H -0.03 0.41 -0.75 -0.55 8.28 7.36 2dmcA12 THR 18 HA -0.02 0.08 0.52 -0.75 4.39 4.22 2dmcA12 THR 18 HB -0.02 -0.03 -0.11 -0.04 4.32 4.11 2dmcA12 THR 18 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 2dmcA12 ASP 19 H -0.01 0.21 0.06 -0.55 8.40 8.12 2dmcA12 ASP 19 HA -0.02 0.10 0.76 -0.75 4.63 4.72 2dmcA12 ASP 19 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 2dmcA12 ASP 19 HB3 -0.01 0.10 -0.01 -0.04 2.70 2.73 2dmcA12 ASP 20 H -0.01 0.15 0.12 -0.55 8.40 8.10 2dmcA12 ASP 20 HA -0.01 0.10 0.59 -0.75 4.63 4.57 2dmcA12 ASP 20 HB2 -0.01 0.01 0.06 -0.04 2.71 2.74 2dmcA12 ASP 20 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 2dmcA12 SER 21 H -0.00 0.12 0.12 -0.55 8.46 8.15 2dmcA12 SER 21 HA -0.00 0.23 0.62 -0.75 4.49 4.58 2dmcA12 SER 21 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.03 2dmcA12 SER 21 HB3 -0.00 0.02 0.20 -0.04 3.93 4.11 2dmcA12 ARG 22 H -0.00 0.22 -0.77 -0.55 8.46 7.35 2dmcA12 ARG 22 HA 0.00 0.13 0.68 -0.75 4.34 4.39 2dmcA12 ARG 22 HB2 0.00 0.11 -0.08 -0.04 1.90 1.89 2dmcA12 ARG 22 HB3 0.01 -0.11 0.07 -0.04 1.80 1.72 2dmcA12 ARG 22 HG2 -0.00 -0.14 -0.16 -0.04 1.67 1.32 2dmcA12 ARG 22 HG3 0.00 0.04 -0.04 -0.04 1.67 1.62 2dmcA12 ARG 22 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 2dmcA12 ARG 22 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 2dmcA12 ARG 23 H 0.01 0.01 0.14 -0.55 8.46 8.07 2dmcA12 ARG 23 HA 0.01 0.25 0.77 -0.75 4.34 4.62 2dmcA12 ARG 23 HB2 0.01 -0.09 0.14 -0.04 1.90 1.92 2dmcA12 ARG 23 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 2dmcA12 ARG 23 HG2 0.01 0.00 -0.13 -0.04 1.67 1.51 2dmcA12 ARG 23 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2dmcA12 ARG 23 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2dmcA12 ARG 23 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2dmcA12 CYS 24 H 0.02 -0.05 0.09 -0.55 8.50 8.00 2dmcA12 CYS 24 HA 0.03 -0.02 0.35 -0.75 4.58 4.20 2dmcA12 CYS 24 HB2 0.02 -0.04 0.07 -0.04 2.97 2.97 2dmcA12 CYS 24 HB3 0.03 0.08 -0.08 -0.04 2.97 2.95 2dmcA12 SER 25 H 0.06 -0.00 0.27 -0.55 8.46 8.24 2dmcA12 SER 25 HA 0.02 0.09 0.69 -0.75 4.49 4.54 2dmcA12 SER 25 HB2 0.14 -0.10 0.24 -0.04 3.95 4.18 2dmcA12 SER 25 HB3 0.06 0.06 0.09 -0.04 3.93 4.10 2dmcA12 GLN 26 H -0.00 0.14 0.22 -0.55 8.47 8.28 2dmcA12 GLN 26 HA 0.01 0.04 0.71 -0.75 4.36 4.37 2dmcA12 GLN 26 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 2dmcA12 GLN 26 HB3 -0.02 0.00 0.11 -0.04 2.02 2.06 2dmcA12 GLN 26 HG2 -0.02 0.11 -0.01 -0.04 2.40 2.44 2dmcA12 GLN 26 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 2dmcA12 GLN 26 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 2dmcA12 GLN 26 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.58 2dmcA12 VAL 27 H -0.01 0.12 0.35 -0.55 8.24 8.15 2dmcA12 VAL 27 HA -0.09 0.20 0.86 -0.75 4.13 4.34 2dmcA12 VAL 27 HB -0.02 -0.09 -0.01 -0.04 2.12 1.96 2dmcA12 VAL 27 HG13 -0.17 0.04 0.10 -0.04 0.97 0.90 2dmcA12 VAL 27 HG23 0.08 0.10 -0.26 -0.04 0.95 0.83 2dmcA12 LYS 28 H -0.10 0.22 0.16 -0.55 8.42 8.14 2dmcA12 LYS 28 HA -0.03 0.12 0.95 -0.75 4.32 4.59 2dmcA12 LYS 28 HB2 -0.07 0.03 0.11 -0.04 1.87 1.91 2dmcA12 LYS 28 HB3 -0.04 0.04 -0.10 -0.04 1.79 1.65 2dmcA12 LYS 28 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2dmcA12 LYS 28 HG3 -0.03 0.10 0.01 -0.04 1.46 1.49 2dmcA12 LYS 28 HD2 -0.04 0.05 -0.10 -0.04 1.69 1.55 2dmcA12 LYS 28 HD3 -0.05 -0.14 -0.70 -0.04 1.68 0.75 2dmcA12 LYS 28 HE2 -0.10 -0.05 0.09 -0.04 2.99 2.89 2dmcA12 LYS 28 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2dmcA12 LEU 29 H -0.02 0.11 0.08 -0.55 8.37 7.99 2dmcA12 LEU 29 HA -0.02 0.20 0.46 -0.75 4.35 4.24 2dmcA12 LEU 29 HB2 0.00 -0.10 -0.03 -0.04 1.64 1.47 2dmcA12 LEU 29 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2dmcA12 LEU 29 HG 0.03 0.12 -0.17 -0.04 1.64 1.58 2dmcA12 LEU 29 HD13 0.04 -0.15 -0.81 -0.04 0.93 -0.03 2dmcA12 LEU 29 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.74 2dmcA12 GLY 30 H -0.02 0.35 0.25 -0.55 8.43 8.46 2dmcA12 GLY 30 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 2dmcA12 GLY 30 HA3 -0.00 0.15 0.83 -0.51 4.01 4.48 2dmcA12 SER 31 H -0.05 0.37 0.08 -0.55 8.46 8.31 2dmcA12 SER 31 HA -0.03 0.17 0.83 -0.75 4.49 4.70 2dmcA12 SER 31 HB2 -0.04 0.04 0.02 -0.04 3.95 3.93 2dmcA12 SER 31 HB3 -0.03 -0.03 -0.30 -0.04 3.93 3.53 2dmcA12 ALA 32 H -0.04 0.16 0.09 -0.55 8.40 8.06 2dmcA12 ALA 32 HA -0.12 0.13 0.17 -0.75 4.34 3.78 2dmcA12 ALA 32 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 2dmcA12 ALA 33 H -0.27 0.48 0.43 -0.55 8.40 8.50 2dmcA12 ALA 33 HA -0.21 0.15 0.98 -0.75 4.34 4.50 2dmcA12 ALA 33 HB3 -0.44 0.03 0.14 -0.04 1.41 1.10 2dmcA12 ASP 34 H -0.31 0.12 0.20 -0.55 8.40 7.86 2dmcA12 ASP 34 HA -0.10 0.34 0.89 -0.75 4.63 5.00 2dmcA12 ASP 34 HB2 -0.13 -0.02 0.08 -0.04 2.71 2.60 2dmcA12 ASP 34 HB3 -0.06 -0.02 -0.09 -0.04 2.70 2.49 2dmcA12 PHE 35 H 0.14 0.37 0.20 -0.55 8.34 8.49 2dmcA12 PHE 35 HA 0.02 0.16 0.92 -0.75 4.62 4.96 2dmcA12 PHE 35 HB2 0.08 -0.12 0.14 -0.04 3.15 3.22 2dmcA12 PHE 35 HB3 0.06 0.04 -0.03 -0.04 3.06 3.09 2dmcA12 PHE 35 HD2 0.10 0.11 -0.08 -0.04 7.28 7.37 2dmcA12 PHE 35 HE2 -0.17 -0.01 -0.10 -0.04 7.38 7.07 2dmcA12 PHE 35 HZ -0.41 -0.03 -0.11 -0.04 7.32 6.73 2dmcA12 LEU 36 H 0.07 0.19 0.10 -0.55 8.37 8.18 2dmcA12 LEU 36 HA 0.06 0.14 0.70 -0.75 4.35 4.48 2dmcA12 LEU 36 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.63 2dmcA12 LEU 36 HB3 -0.01 0.01 0.14 -0.04 1.64 1.73 2dmcA12 LEU 36 HG -0.06 0.04 -0.10 -0.04 1.64 1.47 2dmcA12 LEU 36 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2dmcA12 LEU 36 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.64 2dmcA12 LEU 37 H 0.05 0.45 0.36 -0.55 8.37 8.69 2dmcA12 LEU 37 HA 0.03 0.13 0.92 -0.75 4.35 4.67 2dmcA12 LEU 37 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 2dmcA12 LEU 37 HB3 0.07 -0.02 -0.17 -0.04 1.64 1.47 2dmcA12 LEU 37 HG 0.04 -0.04 -0.30 -0.04 1.64 1.30 2dmcA12 LEU 37 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 2dmcA12 LEU 37 HD23 0.06 0.07 0.15 -0.04 0.89 1.13 2dmcA12 ASP 38 H 0.01 0.15 0.13 -0.55 8.40 8.14 2dmcA12 ASP 38 HA 0.03 0.12 0.68 -0.75 4.63 4.70 2dmcA12 ASP 38 HB2 0.01 -0.02 0.22 -0.04 2.71 2.88 2dmcA12 ASP 38 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 2dmcA12 ILE 39 H 0.04 0.34 0.29 -0.55 8.25 8.36 2dmcA12 ILE 39 HA 0.02 0.14 0.86 -0.75 4.18 4.45 2dmcA12 ILE 39 HB 0.02 -0.06 -0.06 -0.04 1.89 1.75 2dmcA12 ILE 39 HG12 0.04 0.17 -0.03 -0.04 1.49 1.63 2dmcA12 ILE 39 HG13 0.04 -0.04 0.16 -0.04 1.21 1.34 2dmcA12 ILE 39 HG23 0.02 0.07 -0.27 -0.04 0.93 0.71 2dmcA12 ILE 39 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 2dmcA12 SER 40 H 0.02 0.16 0.06 -0.55 8.46 8.15 2dmcA12 SER 40 HA 0.02 0.15 0.50 -0.75 4.49 4.41 2dmcA12 SER 40 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2dmcA12 SER 40 HB3 0.02 0.01 0.20 -0.04 3.93 4.12 2dmcA12 GLU 41 H 0.02 0.59 -0.73 -0.55 8.60 7.95 2dmcA12 GLU 41 HA 0.01 0.07 0.86 -0.75 4.29 4.48 2dmcA12 GLU 41 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 2dmcA12 GLU 41 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 2dmcA12 GLU 41 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 2dmcA12 GLU 41 HG3 0.02 -0.11 -0.73 -0.04 2.34 1.47 2dmcA12 THR 42 H 0.01 0.10 0.09 -0.55 8.28 7.93 2dmcA12 THR 42 HA 0.02 0.23 0.68 -0.75 4.39 4.56 2dmcA12 THR 42 HB 0.01 0.04 0.00 -0.04 4.32 4.33 2dmcA12 THR 42 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 2dmcA12 ASP 43 H 0.01 -0.03 0.01 -0.55 8.40 7.85 2dmcA12 ASP 43 HA 0.01 0.08 0.53 -0.75 4.63 4.49 2dmcA12 ASP 43 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2dmcA12 ASP 43 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 2dmcA12 LEU 44 H 0.01 0.05 0.16 -0.55 8.37 8.04 2dmcA12 LEU 44 HA 0.01 0.27 0.73 -0.75 4.35 4.61 2dmcA12 LEU 44 HB2 0.01 -0.08 0.13 -0.04 1.64 1.66 2dmcA12 LEU 44 HB3 0.01 0.09 -0.09 -0.04 1.64 1.61 2dmcA12 LEU 44 HG 0.02 0.06 -0.22 -0.04 1.64 1.46 2dmcA12 LEU 44 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 2dmcA12 LEU 44 HD23 0.02 -0.02 -0.38 -0.04 0.89 0.48 2dmcA12 SER 45 H 0.01 0.05 0.15 -0.55 8.46 8.11 2dmcA12 SER 45 HA 0.00 0.15 0.40 -0.75 4.49 4.29 2dmcA12 SER 45 HB2 0.00 -0.10 0.13 -0.04 3.95 3.94 2dmcA12 SER 45 HB3 0.00 0.07 0.03 -0.04 3.93 3.98 2dmcA12 SER 46 H 0.00 -0.08 -0.31 -0.55 8.46 7.53 2dmcA12 SER 46 HA -0.00 0.05 0.33 -0.75 4.49 4.11 2dmcA12 SER 46 HB2 0.00 -0.06 -0.12 -0.04 3.95 3.73 2dmcA12 SER 46 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2dmcA12 LEU 47 H -0.00 0.16 -0.77 -0.55 8.37 7.21 2dmcA12 LEU 47 HA -0.02 0.15 0.80 -0.75 4.35 4.53 2dmcA12 LEU 47 HB2 0.00 0.12 0.01 -0.04 1.64 1.73 2dmcA12 LEU 47 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 2dmcA12 LEU 47 HG 0.00 0.01 -0.18 -0.04 1.64 1.44 2dmcA12 LEU 47 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 2dmcA12 LEU 47 HD23 -0.00 -0.04 -0.24 -0.04 0.89 0.57 2dmcA12 THR 48 H -0.03 0.27 0.34 -0.55 8.28 8.30 2dmcA12 THR 48 HA -0.02 0.23 0.97 -0.75 4.39 4.82 2dmcA12 THR 48 HB -0.07 -0.17 0.02 -0.04 4.32 4.06 2dmcA12 THR 48 HG23 -0.04 -0.02 0.00 -0.04 1.22 1.12 2dmcA12 ALA 49 H -0.02 0.21 0.15 -0.55 8.40 8.19 2dmcA12 ALA 49 HA -0.03 0.17 0.93 -0.75 4.34 4.66 2dmcA12 ALA 49 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2dmcA12 SER 50 H -0.06 0.31 0.10 -0.55 8.46 8.26 2dmcA12 SER 50 HA -0.05 0.13 0.80 -0.75 4.49 4.62 2dmcA12 SER 50 HB2 -0.05 0.07 0.06 -0.04 3.95 3.98 2dmcA12 SER 50 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 2dmcA12 ILE 51 H -0.08 0.29 0.26 -0.55 8.25 8.17 2dmcA12 ILE 51 HA -0.15 0.30 0.89 -0.75 4.18 4.47 2dmcA12 ILE 51 HB -0.30 0.06 -0.10 -0.04 1.89 1.52 2dmcA12 ILE 51 HG12 -0.30 0.06 -0.11 -0.04 1.49 1.10 2dmcA12 ILE 51 HG13 -0.22 -0.11 -0.59 -0.04 1.21 0.26 2dmcA12 ILE 51 HG23 -0.51 -0.00 -0.28 -0.04 0.93 0.10 2dmcA12 ILE 51 HD13 -0.85 -0.00 -0.26 -0.04 0.88 -0.28 2dmcA12 LYS 52 H -0.13 0.30 0.07 -0.55 8.42 8.11 2dmcA12 LYS 52 HA -0.05 0.07 0.53 -0.75 4.32 4.11 2dmcA12 LYS 52 HB2 -0.05 0.05 -0.19 -0.04 1.87 1.63 2dmcA12 LYS 52 HB3 -0.07 0.01 -0.06 -0.04 1.79 1.63 2dmcA12 LYS 52 HG2 -0.07 0.12 -0.30 -0.04 1.46 1.17 2dmcA12 LYS 52 HG3 -0.05 -0.09 -0.82 -0.04 1.46 0.46 2dmcA12 LYS 52 HD2 -0.03 0.24 -0.41 -0.04 1.69 1.45 2dmcA12 LYS 52 HD3 -0.03 -0.03 -0.16 -0.04 1.68 1.42 2dmcA12 LYS 52 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 2dmcA12 LYS 52 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 2dmcA12 ALA 53 H -0.05 0.67 0.11 -0.55 8.40 8.58 2dmcA12 ALA 53 HA -1.16 0.06 0.27 -0.75 4.34 2.76 2dmcA12 ALA 53 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 2dmcA12 PRO 54 HA -0.13 0.19 0.47 -0.51 4.44 4.46 2dmcA12 PRO 54 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 2dmcA12 PRO 54 HB3 -0.09 0.16 0.14 -0.04 2.02 2.19 2dmcA12 PRO 54 HG2 -0.04 0.04 -0.02 -0.04 2.03 1.97 2dmcA12 PRO 54 HG3 -0.03 0.00 -0.06 -0.04 2.03 1.90 2dmcA12 PRO 54 HD2 -0.21 0.02 0.08 -0.04 3.68 3.53 2dmcA12 PRO 54 HD3 -0.66 0.16 -0.08 -0.04 3.65 3.02 2dmcA12 SER 55 H -0.08 0.02 -0.39 -0.55 8.46 7.47 2dmcA12 SER 55 HA -0.03 0.20 0.59 -0.75 4.49 4.50 2dmcA12 SER 55 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.91 2dmcA12 SER 55 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.77 2dmcA12 GLY 56 H -0.07 0.29 -0.60 -0.55 8.43 7.50 2dmcA12 GLY 56 HA2 -0.04 0.08 0.14 -0.51 4.01 3.68 2dmcA12 GLY 56 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 2dmcA12 ARG 57 H -0.04 -0.05 -0.21 -0.55 8.46 7.60 2dmcA12 ARG 57 HA -0.00 0.19 0.86 -0.75 4.34 4.64 2dmcA12 ARG 57 HB2 0.02 -0.15 0.11 -0.04 1.90 1.83 2dmcA12 ARG 57 HB3 0.02 0.12 0.02 -0.04 1.80 1.92 2dmcA12 ARG 57 HG2 -0.00 -0.01 -0.43 -0.04 1.67 1.18 2dmcA12 ARG 57 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.52 2dmcA12 ARG 57 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2dmcA12 ARG 57 HD3 0.00 0.07 -0.09 -0.04 3.22 3.16 2dmcA12 ASP 58 H -0.00 0.18 0.14 -0.55 8.40 8.16 2dmcA12 ASP 58 HA -0.02 0.10 0.57 -0.75 4.63 4.53 2dmcA12 ASP 58 HB2 -0.01 0.02 0.16 -0.04 2.71 2.83 2dmcA12 ASP 58 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 2dmcA12 GLU 59 H -0.01 0.54 0.26 -0.55 8.60 8.85 2dmcA12 GLU 59 HA 0.08 0.22 0.77 -0.75 4.29 4.61 2dmcA12 GLU 59 HB2 -0.06 -0.11 -0.23 -0.04 2.09 1.65 2dmcA12 GLU 59 HB3 0.26 0.12 -0.14 -0.04 1.99 2.19 2dmcA12 GLU 59 HG2 0.07 -0.04 -0.51 -0.04 2.34 1.83 2dmcA12 GLU 59 HG3 0.25 -0.11 -0.17 -0.04 2.34 2.26 2dmcA12 PRO 60 HA 0.06 0.08 0.47 -0.51 4.44 4.54 2dmcA12 PRO 60 HB2 0.08 0.05 0.11 -0.04 2.28 2.48 2dmcA12 PRO 60 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2dmcA12 PRO 60 HG2 0.13 -0.16 0.22 -0.04 2.03 2.17 2dmcA12 PRO 60 HG3 0.07 0.09 0.10 -0.04 2.03 2.26 2dmcA12 PRO 60 HD2 0.16 0.19 0.21 -0.04 3.68 4.20 2dmcA12 PRO 60 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 2dmcA12 CYS 61 H 0.04 0.24 0.30 -0.55 8.50 8.54 2dmcA12 CYS 61 HA 0.21 0.25 0.89 -0.75 4.58 5.17 2dmcA12 CYS 61 HB2 0.02 -0.03 -0.20 -0.04 2.97 2.71 2dmcA12 CYS 61 HB3 -0.09 -0.03 -0.22 -0.04 2.97 2.59 2dmcA12 LEU 62 H 0.14 0.68 0.25 -0.55 8.37 8.89 2dmcA12 LEU 62 HA 0.05 0.11 0.90 -0.75 4.35 4.65 2dmcA12 LEU 62 HB2 0.06 0.01 -0.16 -0.04 1.64 1.51 2dmcA12 LEU 62 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 2dmcA12 LEU 62 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 2dmcA12 LEU 62 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.68 2dmcA12 LEU 62 HD23 0.03 0.02 0.08 -0.04 0.89 0.98 2dmcA12 LEU 63 H 0.04 0.16 0.09 -0.55 8.37 8.11 2dmcA12 LEU 63 HA 0.06 0.07 0.69 -0.75 4.35 4.42 2dmcA12 LEU 63 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2dmcA12 LEU 63 HB3 0.03 0.04 -0.10 -0.04 1.64 1.57 2dmcA12 LEU 63 HG 0.03 -0.10 -0.13 -0.04 1.64 1.40 2dmcA12 LEU 63 HD13 0.01 0.02 -0.23 -0.04 0.93 0.69 2dmcA12 LEU 63 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 2dmcA12 LYS 64 H 0.06 0.51 0.38 -0.55 8.42 8.81 2dmcA12 LYS 64 HA 0.03 0.11 0.82 -0.75 4.32 4.52 2dmcA12 LYS 64 HB2 0.03 -0.02 0.09 -0.04 1.87 1.92 2dmcA12 LYS 64 HB3 0.03 0.03 -0.18 -0.04 1.79 1.63 2dmcA12 LYS 64 HG2 0.06 0.03 -0.04 -0.04 1.46 1.47 2dmcA12 LYS 64 HG3 0.04 -0.02 -0.30 -0.04 1.46 1.14 2dmcA12 LYS 64 HD2 0.03 -0.04 -0.16 -0.04 1.69 1.48 2dmcA12 LYS 64 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 2dmcA12 LYS 64 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 2dmcA12 LYS 64 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 2dmcA12 ARG 65 H 0.02 0.11 0.17 -0.55 8.46 8.21 2dmcA12 ARG 65 HA 0.03 0.13 0.89 -0.75 4.34 4.64 2dmcA12 ARG 65 HB2 0.02 -0.00 0.09 -0.04 1.90 1.96 2dmcA12 ARG 65 HB3 0.01 -0.06 0.16 -0.04 1.80 1.88 2dmcA12 ARG 65 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 2dmcA12 ARG 65 HG3 0.01 0.07 -0.38 -0.04 1.67 1.34 2dmcA12 ARG 65 HD2 0.02 0.12 0.21 -0.04 3.22 3.54 2dmcA12 ARG 65 HD3 0.01 -0.04 0.05 -0.04 3.22 3.19 2dmcA12 LEU 66 H 0.05 0.38 0.46 -0.55 8.37 8.71 2dmcA12 LEU 66 HA 0.04 0.15 0.84 -0.75 4.35 4.61 2dmcA12 LEU 66 HB2 0.10 -0.05 -0.60 -0.04 1.64 1.06 2dmcA12 LEU 66 HB3 0.09 0.06 -0.09 -0.04 1.64 1.66 2dmcA12 LEU 66 HG 0.06 -0.07 -0.22 -0.04 1.64 1.37 2dmcA12 LEU 66 HD13 0.06 -0.02 -0.35 -0.04 0.93 0.59 2dmcA12 LEU 66 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2dmcA12 PRO 67 HA -0.02 0.04 0.43 -0.51 4.44 4.38 2dmcA12 PRO 67 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 2dmcA12 PRO 67 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2dmcA12 PRO 67 HG2 0.05 0.05 -0.03 -0.04 2.03 2.06 2dmcA12 PRO 67 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2dmcA12 PRO 67 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 2dmcA12 PRO 67 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2dmcA12 ASN 68 H -0.06 0.11 0.15 -0.55 8.53 8.18 2dmcA12 ASN 68 HA -0.14 0.01 0.32 -0.75 4.76 4.19 2dmcA12 ASN 68 HB2 0.07 0.16 -0.40 -0.04 2.88 2.67 2dmcA12 ASN 68 HB3 -0.18 0.03 0.20 -0.04 2.79 2.80 2dmcA12 ASN 68 HD21 0.14 0.03 -0.02 -0.04 7.03 7.15 2dmcA12 ASN 68 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 2dmcA12 ASN 69 H -0.16 -0.01 -0.09 -0.55 8.53 7.72 2dmcA12 ASN 69 HA -0.11 0.01 0.29 -0.75 4.76 4.19 2dmcA12 ASN 69 HB2 -0.12 -0.09 -0.07 -0.04 2.88 2.56 2dmcA12 ASN 69 HB3 -0.22 0.15 0.05 -0.04 2.79 2.73 2dmcA12 ASN 69 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.94 2dmcA12 ASN 69 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 2dmcA12 HIS 70 H -0.09 0.31 -0.32 -0.55 8.41 7.76 2dmcA12 HIS 70 HA 0.02 0.15 0.86 -0.75 4.63 4.90 2dmcA12 HIS 70 HB2 0.01 0.07 -0.17 -0.04 3.26 3.13 2dmcA12 HIS 70 HB3 0.02 -0.10 0.03 -0.04 3.20 3.11 2dmcA12 HIS 70 HD2 0.01 -0.07 -0.06 -0.04 6.97 6.80 2dmcA12 HIS 70 HE1 0.01 -0.14 0.01 -0.04 7.75 7.59 2dmcA12 ILE 71 H 0.13 0.27 0.24 -0.55 8.25 8.34 2dmcA12 ILE 71 HA 0.07 -0.07 0.97 -0.75 4.18 4.39 2dmcA12 ILE 71 HB 0.06 0.03 0.12 -0.04 1.89 2.05 2dmcA12 ILE 71 HG12 0.04 -0.05 0.05 -0.04 1.49 1.49 2dmcA12 ILE 71 HG13 0.06 -0.13 -0.80 -0.04 1.21 0.30 2dmcA12 ILE 71 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 2dmcA12 ILE 71 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 2dmcA12 GLY 72 H 0.07 0.39 0.29 -0.55 8.43 8.63 2dmcA12 GLY 72 HA2 0.09 0.14 0.87 -0.51 4.01 4.60 2dmcA12 GLY 72 HA3 0.09 0.04 0.34 -0.51 4.01 3.97 2dmcA12 ILE 73 H 0.20 0.31 0.30 -0.55 8.25 8.51 2dmcA12 ILE 73 HA 0.13 0.16 0.96 -0.75 4.18 4.67 2dmcA12 ILE 73 HB 0.09 0.01 -0.04 -0.04 1.89 1.91 2dmcA12 ILE 73 HG12 0.22 0.00 -0.31 -0.04 1.49 1.37 2dmcA12 ILE 73 HG13 0.13 0.01 -0.23 -0.04 1.21 1.08 2dmcA12 ILE 73 HG23 0.20 -0.00 -0.06 -0.04 0.93 1.03 2dmcA12 ILE 73 HD13 0.01 -0.00 -0.22 -0.04 0.88 0.62 2dmcA12 SER 74 H 0.17 0.48 0.21 -0.55 8.46 8.78 2dmcA12 SER 74 HA 0.21 0.43 1.05 -0.75 4.49 5.42 2dmcA12 SER 74 HB2 0.06 -0.04 -0.17 -0.04 3.95 3.76 2dmcA12 SER 74 HB3 0.08 0.04 0.12 -0.04 3.93 4.13 2dmcA12 PHE 75 H 0.15 0.51 0.27 -0.55 8.34 8.71 2dmcA12 PHE 75 HA 0.07 0.34 0.78 -0.75 4.62 5.05 2dmcA12 PHE 75 HB2 0.05 0.11 -0.36 -0.04 3.15 2.90 2dmcA12 PHE 75 HB3 0.07 -0.15 -0.36 -0.04 3.06 2.59 2dmcA12 PHE 75 HD2 0.08 0.02 -0.46 -0.04 7.28 6.87 2dmcA12 PHE 75 HE2 -0.70 -0.05 -0.22 -0.04 7.38 6.38 2dmcA12 PHE 75 HZ -0.31 -0.02 -0.19 -0.04 7.32 6.76 2dmcA12 ILE 76 H 0.21 0.33 0.09 -0.55 8.25 8.32 2dmcA12 ILE 76 HA -0.16 0.28 0.69 -0.75 4.18 4.24 2dmcA12 ILE 76 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 2dmcA12 ILE 76 HG12 -0.02 -0.07 -0.18 -0.04 1.49 1.18 2dmcA12 ILE 76 HG13 0.03 -0.06 -0.13 -0.04 1.21 1.00 2dmcA12 ILE 76 HG23 -0.00 0.01 -0.39 -0.04 0.93 0.51 2dmcA12 ILE 76 HD13 0.02 0.03 -0.01 -0.04 0.88 0.89 2dmcA12 PRO 77 HA 0.35 -0.04 0.38 -0.51 4.44 4.62 2dmcA12 PRO 77 HB2 -0.03 0.13 -0.08 -0.04 2.28 2.25 2dmcA12 PRO 77 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.96 2dmcA12 PRO 77 HG2 -0.11 0.00 0.03 -0.04 2.03 1.91 2dmcA12 PRO 77 HG3 -0.22 0.02 -0.00 -0.04 2.03 1.78 2dmcA12 PRO 77 HD2 -0.24 0.28 0.31 -0.04 3.68 3.99 2dmcA12 PRO 77 HD3 -0.93 0.28 0.08 -0.04 3.65 3.03 2dmcA12 ARG 78 H 0.20 0.11 0.20 -0.55 8.46 8.42 2dmcA12 ARG 78 HA 0.06 0.15 0.60 -0.75 4.34 4.40 2dmcA12 ARG 78 HB2 0.10 0.08 0.12 -0.04 1.90 2.16 2dmcA12 ARG 78 HB3 0.09 -0.05 0.01 -0.04 1.80 1.82 2dmcA12 ARG 78 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.66 2dmcA12 ARG 78 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 2dmcA12 ARG 78 HD2 0.04 0.02 -0.04 -0.04 3.22 3.21 2dmcA12 ARG 78 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 2dmcA12 GLU 79 H 0.21 -0.01 0.01 -0.55 8.60 8.26 2dmcA12 GLU 79 HA 0.09 0.26 0.85 -0.75 4.29 4.73 2dmcA12 GLU 79 HB2 0.10 -0.01 -0.06 -0.04 2.09 2.07 2dmcA12 GLU 79 HB3 0.18 -0.05 -0.06 -0.04 1.99 2.01 2dmcA12 GLU 79 HG2 0.08 0.15 0.07 -0.04 2.34 2.60 2dmcA12 GLU 79 HG3 0.06 0.05 0.13 -0.04 2.34 2.54 2dmcA12 VAL 80 H 0.09 0.18 0.12 -0.55 8.24 8.08 2dmcA12 VAL 80 HA 0.10 0.13 0.80 -0.75 4.13 4.41 2dmcA12 VAL 80 HB 0.05 0.25 -0.06 -0.04 2.12 2.32 2dmcA12 VAL 80 HG13 0.04 -0.00 -0.33 -0.04 0.97 0.64 2dmcA12 VAL 80 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 2dmcA12 GLY 81 H 0.12 0.28 0.34 -0.55 8.43 8.62 2dmcA12 GLY 81 HA2 0.07 0.06 0.35 -0.51 4.01 3.98 2dmcA12 GLY 81 HA3 0.09 0.11 0.80 -0.51 4.01 4.50 2dmcA12 GLU 82 H 0.06 0.17 0.13 -0.55 8.60 8.41 2dmcA12 GLU 82 HA 0.09 0.35 1.05 -0.75 4.29 5.03 2dmcA12 GLU 82 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 2dmcA12 GLU 82 HB3 0.01 -0.03 0.20 -0.04 1.99 2.14 2dmcA12 GLU 82 HG2 0.01 0.03 -0.29 -0.04 2.34 2.04 2dmcA12 GLU 82 HG3 0.02 0.02 -0.04 -0.04 2.34 2.31 2dmcA12 HIS 83 H 0.20 0.63 0.27 -0.55 8.41 8.97 2dmcA12 HIS 83 HA -0.04 0.14 0.65 -0.75 4.63 4.62 2dmcA12 HIS 83 HB2 -0.03 0.03 -0.02 -0.04 3.26 3.21 2dmcA12 HIS 83 HB3 -0.18 0.00 -0.19 -0.04 3.20 2.78 2dmcA12 HIS 83 HD2 -0.13 -0.01 -0.27 -0.04 6.97 6.51 2dmcA12 HIS 83 HE1 0.07 -0.00 -0.45 -0.04 7.75 7.32 2dmcA12 LEU 84 H -0.09 0.26 0.09 -0.55 8.37 8.08 2dmcA12 LEU 84 HA -0.04 0.24 0.86 -0.75 4.35 4.66 2dmcA12 LEU 84 HB2 -0.06 0.03 0.10 -0.04 1.64 1.66 2dmcA12 LEU 84 HB3 -0.04 -0.01 -0.13 -0.04 1.64 1.42 2dmcA12 LEU 84 HG -0.04 0.01 -0.28 -0.04 1.64 1.29 2dmcA12 LEU 84 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.79 2dmcA12 LEU 84 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2dmcA12 VAL 85 H -0.07 0.73 0.11 -0.55 8.24 8.46 2dmcA12 VAL 85 HA -0.13 0.22 0.93 -0.75 4.13 4.40 2dmcA12 VAL 85 HB -0.08 -0.11 0.22 -0.04 2.12 2.10 2dmcA12 VAL 85 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.72 2dmcA12 VAL 85 HG23 -0.25 0.06 -0.15 -0.04 0.95 0.58 2dmcA12 SER 86 H -0.06 0.67 0.28 -0.55 8.46 8.80 2dmcA12 SER 86 HA 0.04 0.02 0.62 -0.75 4.49 4.42 2dmcA12 SER 86 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.93 2dmcA12 SER 86 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2dmcA12 ILE 87 H 0.01 0.18 0.19 -0.55 8.25 8.08 2dmcA12 ILE 87 HA -0.06 0.36 0.99 -0.75 4.18 4.71 2dmcA12 ILE 87 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2dmcA12 ILE 87 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.26 2dmcA12 ILE 87 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.12 2dmcA12 ILE 87 HG23 -0.01 0.07 -0.03 -0.04 0.93 0.92 2dmcA12 ILE 87 HD13 -0.03 0.09 -0.24 -0.04 0.88 0.66 2dmcA12 LYS 88 H -0.11 0.23 0.14 -0.55 8.42 8.13 2dmcA12 LYS 88 HA -0.10 0.17 0.75 -0.75 4.32 4.39 2dmcA12 LYS 88 HB2 -0.16 -0.06 -0.27 -0.04 1.87 1.35 2dmcA12 LYS 88 HB3 -0.20 -0.08 -0.65 -0.04 1.79 0.83 2dmcA12 LYS 88 HG2 -1.19 0.06 -0.38 -0.04 1.46 -0.09 2dmcA12 LYS 88 HG3 -0.37 -0.05 -0.52 -0.04 1.46 0.49 2dmcA12 LYS 88 HD2 -0.20 -0.00 -0.21 -0.04 1.69 1.24 2dmcA12 LYS 88 HD3 -0.33 0.03 -0.24 -0.04 1.68 1.09 2dmcA12 LYS 88 HE2 -0.63 -0.01 -0.19 -0.04 2.99 2.13 2dmcA12 LYS 88 HE3 -0.18 0.03 -0.19 -0.04 2.99 2.60 2dmcA12 LYS 89 H -0.04 0.61 -0.05 -0.55 8.42 8.38 2dmcA12 LYS 89 HA -0.02 0.40 1.08 -0.75 4.32 5.03 2dmcA12 LYS 89 HB2 -0.01 -0.05 -0.14 -0.04 1.87 1.63 2dmcA12 LYS 89 HB3 -0.01 0.04 0.15 -0.04 1.79 1.94 2dmcA12 LYS 89 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 2dmcA12 LYS 89 HG3 -0.01 0.01 -0.25 -0.04 1.46 1.17 2dmcA12 LYS 89 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2dmcA12 LYS 89 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 2dmcA12 LYS 89 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2dmcA12 LYS 89 HE3 0.00 -0.03 -0.14 -0.04 2.99 2.78 2dmcA12 ASN 90 H -0.02 0.38 0.08 -0.55 8.53 8.42 2dmcA12 ASN 90 HA -0.02 0.06 0.29 -0.75 4.76 4.34 2dmcA12 ASN 90 HB2 -0.01 0.16 -0.29 -0.04 2.88 2.70 2dmcA12 ASN 90 HB3 -0.01 -0.01 0.23 -0.04 2.79 2.96 2dmcA12 ASN 90 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 2dmcA12 ASN 90 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.65 2dmcA12 GLY 91 H -0.04 -0.01 -0.47 -0.55 8.43 7.36 2dmcA12 GLY 91 HA2 -0.04 -0.02 0.16 -0.51 4.01 3.59 2dmcA12 GLY 91 HA3 -0.02 0.21 0.68 -0.51 4.01 4.37 2dmcA12 ASN 92 H -0.03 -0.01 -0.42 -0.55 8.53 7.52 2dmcA12 ASN 92 HA 0.03 0.16 0.89 -0.75 4.76 5.09 2dmcA12 ASN 92 HB2 0.00 0.14 0.15 -0.04 2.88 3.14 2dmcA12 ASN 92 HB3 0.02 0.04 0.04 -0.04 2.79 2.85 2dmcA12 ASN 92 HD21 -0.00 0.07 -0.54 -0.04 7.03 6.52 2dmcA12 ASN 92 HD22 0.00 -0.00 -0.20 -0.04 7.74 7.50 2dmcA12 HIS 93 H 0.12 0.16 0.01 -0.55 8.41 8.15 2dmcA12 HIS 93 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 2dmcA12 HIS 93 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.26 2dmcA12 HIS 93 HB3 -0.01 0.20 -0.03 -0.04 3.20 3.32 2dmcA12 HIS 93 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 2dmcA12 HIS 93 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.54 2dmcA12 VAL 94 H 0.06 0.51 0.37 -0.55 8.24 8.63 2dmcA12 VAL 94 HA 0.03 0.18 0.83 -0.75 4.13 4.42 2dmcA12 VAL 94 HB 0.02 -0.14 0.10 -0.04 2.12 2.06 2dmcA12 VAL 94 HG13 -0.00 0.02 -0.24 -0.04 0.97 0.71 2dmcA12 VAL 94 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 2dmcA12 ALA 95 H 0.02 0.08 0.11 -0.55 8.40 8.07 2dmcA12 ALA 95 HA 0.02 0.09 0.52 -0.75 4.34 4.21 2dmcA12 ALA 95 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 2dmcA12 ASN 96 H 0.01 0.13 0.18 -0.55 8.53 8.31 2dmcA12 ASN 96 HA 0.01 0.02 0.31 -0.75 4.76 4.34 2dmcA12 ASN 96 HB2 0.02 0.21 0.02 -0.04 2.88 3.09 2dmcA12 ASN 96 HB3 0.02 -0.03 0.17 -0.04 2.79 2.90 2dmcA12 ASN 96 HD21 0.02 -0.00 -0.38 -0.04 7.03 6.63 2dmcA12 ASN 96 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 2dmcA12 SER 97 H 0.03 0.17 -0.25 -0.55 8.46 7.86 2dmcA12 SER 97 HA 0.03 0.00 0.61 -0.75 4.49 4.38 2dmcA12 SER 97 HB2 0.05 0.03 -0.14 -0.04 3.95 3.84 2dmcA12 SER 97 HB3 0.11 0.20 0.01 -0.04 3.93 4.21 2dmcA12 PRO 98 HA 0.06 0.06 0.55 -0.51 4.44 4.60 2dmcA12 PRO 98 HB2 -0.00 -0.04 -0.31 -0.04 2.28 1.89 2dmcA12 PRO 98 HB3 0.07 -0.07 -0.19 -0.04 2.02 1.78 2dmcA12 PRO 98 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 2dmcA12 PRO 98 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 2dmcA12 PRO 98 HD2 -0.05 0.10 0.27 -0.04 3.68 3.96 2dmcA12 PRO 98 HD3 -0.07 0.05 0.17 -0.04 3.65 3.76 2dmcA12 VAL 99 H -0.01 0.40 0.34 -0.55 8.24 8.42 2dmcA12 VAL 99 HA -0.01 0.16 0.65 -0.75 4.13 4.19 2dmcA12 VAL 99 HB -0.05 -0.12 0.14 -0.04 2.12 2.05 2dmcA12 VAL 99 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.84 2dmcA12 VAL 99 HG23 0.00 -0.02 0.09 -0.04 0.95 0.99 2dmcA12 SER 100 H -0.01 0.16 0.22 -0.55 8.46 8.29 2dmcA12 SER 100 HA -0.02 0.25 0.77 -0.75 4.49 4.74 2dmcA12 SER 100 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 2dmcA12 SER 100 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2dmcA12 ILE 101 H 0.00 0.62 0.33 -0.55 8.25 8.65 2dmcA12 ILE 101 HA 0.03 0.17 0.93 -0.75 4.18 4.56 2dmcA12 ILE 101 HB -0.10 -0.07 -0.03 -0.04 1.89 1.65 2dmcA12 ILE 101 HG12 -0.15 0.06 -0.15 -0.04 1.49 1.20 2dmcA12 ILE 101 HG13 -0.17 0.01 -0.60 -0.04 1.21 0.41 2dmcA12 ILE 101 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2dmcA12 ILE 101 HD13 -1.09 -0.01 -0.18 -0.04 0.88 -0.45 2dmcA12 MET 102 H 0.10 0.20 0.18 -0.55 8.47 8.40 2dmcA12 MET 102 HA 0.08 0.33 1.13 -0.75 4.52 5.30 2dmcA12 MET 102 HB2 0.05 -0.04 0.01 -0.04 2.15 2.14 2dmcA12 MET 102 HB3 0.06 -0.02 0.19 -0.04 2.03 2.22 2dmcA12 MET 102 HG2 0.04 -0.08 -0.09 -0.04 2.63 2.47 2dmcA12 MET 102 HG3 0.05 0.08 -0.16 -0.04 2.56 2.50 2dmcA12 MET 102 HE3 0.05 -0.02 -0.17 -0.04 2.10 1.92 2dmcA12 VAL 103 H 0.09 0.70 0.39 -0.55 8.24 8.87 2dmcA12 VAL 103 HA 0.05 0.23 1.00 -0.75 4.13 4.65 2dmcA12 VAL 103 HB 0.04 -0.24 0.22 -0.04 2.12 2.10 2dmcA12 VAL 103 HG13 -0.00 0.03 -0.19 -0.04 0.97 0.77 2dmcA12 VAL 103 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 2dmcA12 VAL 104 H 0.02 0.24 0.25 -0.55 8.24 8.19 2dmcA12 VAL 104 HA 0.03 0.11 0.85 -0.75 4.13 4.37 2dmcA12 VAL 104 HB 0.02 0.03 -0.05 -0.04 2.12 2.07 2dmcA12 VAL 104 HG13 0.03 0.04 -0.27 -0.04 0.97 0.73 2dmcA12 VAL 104 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 2dmcA12 GLN 105 H 0.02 0.15 0.08 -0.55 8.47 8.17 2dmcA12 GLN 105 HA 0.01 0.06 0.46 -0.75 4.36 4.13 2dmcA12 GLN 105 HB2 0.01 0.00 0.23 -0.04 2.15 2.36 2dmcA12 GLN 105 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2dmcA12 GLN 105 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 2dmcA12 GLN 105 HG3 0.02 -0.06 0.09 -0.04 2.39 2.40 2dmcA12 GLN 105 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2dmcA12 GLN 105 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 2dmcA12 SER 106 H -0.01 0.45 0.40 -0.55 8.46 8.76 2dmcA12 SER 106 HA -0.01 0.12 0.69 -0.75 4.49 4.54 2dmcA12 SER 106 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2dmcA12 SER 106 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 2dmcA12 GLU 107 H -0.01 0.34 0.02 -0.55 8.60 8.41 2dmcA12 GLU 107 HA -0.01 0.08 0.79 -0.75 4.29 4.39 2dmcA12 GLU 107 HB2 -0.00 0.00 -0.05 -0.04 2.09 2.00 2dmcA12 GLU 107 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 2dmcA12 GLU 107 HG2 -0.00 0.02 -0.10 -0.04 2.34 2.22 2dmcA12 GLU 107 HG3 -0.01 -0.01 -0.45 -0.04 2.34 1.84 2dmcA12 ILE 108 H -0.01 0.11 0.13 -0.55 8.25 7.93 2dmcA12 ILE 108 HA -0.01 0.19 0.69 -0.75 4.18 4.29 2dmcA12 ILE 108 HB -0.01 -0.10 0.08 -0.04 1.89 1.81 2dmcA12 ILE 108 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 2dmcA12 ILE 108 HG13 -0.02 -0.02 -0.22 -0.04 1.21 0.90 2dmcA12 ILE 108 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 2dmcA12 ILE 108 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.77 2dmcA12 GLY 109 H -0.01 -0.07 0.10 -0.55 8.43 7.90 2dmcA12 GLY 109 HA2 -0.00 0.04 0.19 -0.51 4.01 3.72 2dmcA12 GLY 109 HA3 -0.01 0.23 0.81 -0.51 4.01 4.54 2dmcA12 ASP 110 H -0.00 -0.01 0.12 -0.55 8.40 7.96 2dmcA12 ASP 110 HA -0.00 0.09 0.47 -0.75 4.63 4.44 2dmcA12 ASP 110 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.74 2dmcA12 ASP 110 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 2dmcA12 SER 111 H 0.00 0.22 0.20 -0.55 8.46 8.34 2dmcA12 SER 111 HA 0.00 0.15 0.95 -0.75 4.49 4.84 2dmcA12 SER 111 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.86 2dmcA12 SER 111 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 2dmcA12 GLY 112 H 0.00 0.28 0.11 -0.55 8.43 8.27 2dmcA12 GLY 112 HA2 0.00 0.12 0.63 -0.51 4.01 4.26 2dmcA12 GLY 112 HA3 0.00 0.05 0.26 -0.51 4.01 3.81 2dmcA12 PRO 113 HA 0.00 0.08 0.45 -0.51 4.44 4.45 2dmcA12 PRO 113 HB2 0.00 -0.09 -0.07 -0.04 2.28 2.09 2dmcA12 PRO 113 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2dmcA12 PRO 113 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 2dmcA12 PRO 113 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2dmcA12 PRO 113 HD2 0.00 0.13 0.21 -0.04 3.68 3.97 2dmcA12 PRO 113 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2dmcA12 SER 114 H 0.00 0.16 0.14 -0.55 8.46 8.21 2dmcA12 SER 114 HA 0.00 0.23 0.80 -0.75 4.49 4.76 2dmcA12 SER 114 HB2 0.00 0.00 0.19 -0.04 3.95 4.10 2dmcA12 SER 114 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 2dmcA12 SER 115 H 0.00 0.05 -0.34 -0.55 8.46 7.62 2dmcA12 SER 115 HA -0.00 0.08 0.46 -0.75 4.49 4.28 2dmcA12 SER 115 HB2 0.00 0.11 -0.28 -0.04 3.95 3.74 2dmcA12 SER 115 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2dmcA12 GLY 116 H -0.00 0.17 -0.03 -0.55 8.43 8.02 2dmcA12 GLY 116 HA2 -0.00 0.15 0.36 -0.51 4.01 4.00 2dmcA12 GLY 116 HA3 -0.00 0.07 0.18 -0.51 4.01 3.75