============================================================================= 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 3.291 -19.913 -25.166 -99.200 -91.000 PHE 35 1.000 -1.059 1.234 -0.525 -99.200 -91.000 HIS 70 0.900 -1.130 12.029 -10.784 -99.200 -91.000 PHE 75 1.000 1.001 0.336 4.454 -99.200 -91.000 HIS 83 0.900 -3.293 -2.451 7.379 -99.200 -91.000 HIS 93 0.900 -6.477 13.159 11.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmcA1 GLY 1 HA2 -0.01 -0.04 0.11 -0.51 4.01 3.55 2dmcA1 GLY 1 HA3 -0.01 -0.03 0.10 -0.51 4.01 3.56 2dmcA1 SER 2 H -0.01 0.09 0.03 -0.55 8.46 8.03 2dmcA1 SER 2 HA -0.01 0.20 0.96 -0.75 4.49 4.90 2dmcA1 SER 2 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 2dmcA1 SER 2 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.84 2dmcA1 SER 3 H -0.01 0.22 0.14 -0.55 8.46 8.27 2dmcA1 SER 3 HA -0.01 0.27 0.89 -0.75 4.49 4.89 2dmcA1 SER 3 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 2dmcA1 SER 3 HB3 -0.01 0.04 -0.10 -0.04 3.93 3.83 2dmcA1 GLY 4 H -0.01 0.11 -0.03 -0.55 8.43 7.96 2dmcA1 GLY 4 HA2 -0.00 0.15 0.50 -0.51 4.01 4.15 2dmcA1 GLY 4 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2dmcA1 SER 5 H -0.00 0.19 0.04 -0.55 8.46 8.14 2dmcA1 SER 5 HA -0.00 0.11 0.53 -0.75 4.49 4.37 2dmcA1 SER 5 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 2dmcA1 SER 5 HB3 -0.00 0.02 0.18 -0.04 3.93 4.09 2dmcA1 SER 6 H -0.01 0.47 0.23 -0.55 8.46 8.61 2dmcA1 SER 6 HA -0.01 0.04 0.27 -0.75 4.49 4.04 2dmcA1 SER 6 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 2dmcA1 SER 6 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.90 2dmcA1 GLY 7 H -0.01 -0.03 -0.43 -0.55 8.43 7.42 2dmcA1 GLY 7 HA2 -0.01 0.18 0.95 -0.51 4.01 4.63 2dmcA1 GLY 7 HA3 -0.01 0.01 0.17 -0.51 4.01 3.66 2dmcA1 ILE 8 H -0.01 0.13 0.08 -0.55 8.25 7.90 2dmcA1 ILE 8 HA -0.01 0.10 0.46 -0.75 4.18 3.97 2dmcA1 ILE 8 HB -0.02 0.11 -0.00 -0.04 1.89 1.94 2dmcA1 ILE 8 HG12 -0.02 -0.01 -0.00 -0.04 1.49 1.42 2dmcA1 ILE 8 HG13 -0.02 -0.09 0.11 -0.04 1.21 1.17 2dmcA1 ILE 8 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2dmcA1 ILE 8 HD13 -0.02 0.04 -0.32 -0.04 0.88 0.54 2dmcA1 PRO 9 HA -0.02 0.02 0.41 -0.51 4.44 4.35 2dmcA1 PRO 9 HB2 -0.02 0.11 -0.02 -0.04 2.28 2.31 2dmcA1 PRO 9 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 2dmcA1 PRO 9 HG2 -0.02 0.03 0.12 -0.04 2.03 2.12 2dmcA1 PRO 9 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2dmcA1 PRO 9 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2dmcA1 PRO 9 HD3 -0.02 0.15 0.15 -0.04 3.65 3.90 2dmcA1 GLY 10 H -0.02 0.05 0.10 -0.55 8.43 8.02 2dmcA1 GLY 10 HA2 -0.03 0.21 0.83 -0.51 4.01 4.51 2dmcA1 GLY 10 HA3 -0.04 -0.05 0.39 -0.51 4.01 3.80 2dmcA1 SER 11 H -0.06 0.19 0.15 -0.55 8.46 8.19 2dmcA1 SER 11 HA -0.03 0.05 0.45 -0.75 4.49 4.20 2dmcA1 SER 11 HB2 -0.05 -0.09 -0.21 -0.04 3.95 3.55 2dmcA1 SER 11 HB3 -0.05 0.10 -0.02 -0.04 3.93 3.92 2dmcA1 PRO 12 HA -0.03 0.05 0.42 -0.51 4.44 4.37 2dmcA1 PRO 12 HB2 0.09 -0.12 0.12 -0.04 2.28 2.33 2dmcA1 PRO 12 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 2dmcA1 PRO 12 HG2 0.02 0.25 -0.03 -0.04 2.03 2.22 2dmcA1 PRO 12 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2dmcA1 PRO 12 HD2 -0.01 0.13 0.18 -0.04 3.68 3.93 2dmcA1 PRO 12 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 2dmcA1 PHE 13 H 0.30 0.04 0.15 -0.55 8.34 8.28 2dmcA1 PHE 13 HA -0.00 0.15 0.54 -0.75 4.62 4.56 2dmcA1 PHE 13 HB2 -0.00 -0.09 0.19 -0.04 3.15 3.21 2dmcA1 PHE 13 HB3 -0.00 0.02 0.01 -0.04 3.06 3.05 2dmcA1 PHE 13 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.27 2dmcA1 PHE 13 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2dmcA1 PHE 13 HZ -0.00 0.00 0.00 -0.04 7.32 7.28 2dmcA1 THR 14 H 0.17 -0.03 0.05 -0.55 8.28 7.92 2dmcA1 THR 14 HA 0.07 0.07 0.45 -0.75 4.39 4.23 2dmcA1 THR 14 HB 0.05 -0.01 -0.02 -0.04 4.32 4.30 2dmcA1 THR 14 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2dmcA1 ALA 15 H 0.03 0.10 0.15 -0.55 8.40 8.13 2dmcA1 ALA 15 HA 0.01 0.13 0.63 -0.75 4.34 4.35 2dmcA1 ALA 15 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2dmcA1 LYS 16 H 0.01 0.18 0.15 -0.55 8.42 8.20 2dmcA1 LYS 16 HA 0.01 0.22 0.82 -0.75 4.32 4.61 2dmcA1 LYS 16 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 2dmcA1 LYS 16 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 2dmcA1 LYS 16 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 2dmcA1 LYS 16 HG3 0.02 -0.04 -0.58 -0.04 1.46 0.82 2dmcA1 LYS 16 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 2dmcA1 LYS 16 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2dmcA1 LYS 16 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2dmcA1 LYS 16 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 2dmcA1 ILE 17 H 0.00 -0.02 -0.01 -0.55 8.25 7.67 2dmcA1 ILE 17 HA -0.00 0.04 0.35 -0.75 4.18 3.82 2dmcA1 ILE 17 HB -0.00 0.05 0.05 -0.04 1.89 1.95 2dmcA1 ILE 17 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 2dmcA1 ILE 17 HG13 0.00 -0.00 -0.18 -0.04 1.21 0.98 2dmcA1 ILE 17 HG23 -0.00 0.00 0.07 -0.04 0.93 0.96 2dmcA1 ILE 17 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 2dmcA1 THR 18 H -0.00 0.14 0.11 -0.55 8.28 7.98 2dmcA1 THR 18 HA 0.00 0.19 0.90 -0.75 4.39 4.72 2dmcA1 THR 18 HB -0.00 0.07 0.25 -0.04 4.32 4.59 2dmcA1 THR 18 HG23 0.00 -0.01 0.14 -0.04 1.22 1.31 2dmcA1 ASP 19 H 0.00 0.13 -0.29 -0.55 8.40 7.69 2dmcA1 ASP 19 HA 0.00 0.03 0.52 -0.75 4.63 4.43 2dmcA1 ASP 19 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2dmcA1 ASP 19 HB3 -0.00 0.20 -0.18 -0.04 2.70 2.68 2dmcA1 ASP 20 H 0.00 0.12 0.09 -0.55 8.40 8.06 2dmcA1 ASP 20 HA 0.00 0.12 0.49 -0.75 4.63 4.49 2dmcA1 ASP 20 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 2dmcA1 ASP 20 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 2dmcA1 SER 21 H 0.00 0.12 0.11 -0.55 8.46 8.14 2dmcA1 SER 21 HA 0.00 0.22 0.61 -0.75 4.49 4.58 2dmcA1 SER 21 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2dmcA1 SER 21 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2dmcA1 ARG 22 H 0.01 0.11 -0.90 -0.55 8.46 7.12 2dmcA1 ARG 22 HA 0.01 0.01 0.25 -0.75 4.34 3.85 2dmcA1 ARG 22 HB2 0.01 0.10 -0.05 -0.04 1.90 1.91 2dmcA1 ARG 22 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2dmcA1 ARG 22 HG2 0.01 -0.10 -0.05 -0.04 1.67 1.48 2dmcA1 ARG 22 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 2dmcA1 ARG 22 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2dmcA1 ARG 22 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2dmcA1 ARG 23 H 0.01 0.08 0.08 -0.55 8.46 8.07 2dmcA1 ARG 23 HA 0.01 0.22 0.59 -0.75 4.34 4.40 2dmcA1 ARG 23 HB2 0.01 0.02 0.20 -0.04 1.90 2.08 2dmcA1 ARG 23 HB3 0.01 -0.00 0.12 -0.04 1.80 1.88 2dmcA1 ARG 23 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 2dmcA1 ARG 23 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 2dmcA1 ARG 23 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2dmcA1 ARG 23 HD3 0.01 0.02 0.06 -0.04 3.22 3.26 2dmcA1 CYS 24 H 0.01 0.44 -0.85 -0.55 8.50 7.56 2dmcA1 CYS 24 HA 0.02 0.13 0.74 -0.75 4.58 4.72 2dmcA1 CYS 24 HB2 0.02 -0.04 -0.16 -0.04 2.97 2.75 2dmcA1 CYS 24 HB3 0.02 0.05 0.00 -0.04 2.97 3.00 2dmcA1 SER 25 H 0.03 0.06 0.12 -0.55 8.46 8.13 2dmcA1 SER 25 HA 0.04 0.16 0.66 -0.75 4.49 4.60 2dmcA1 SER 25 HB2 0.08 0.01 0.11 -0.04 3.95 4.11 2dmcA1 SER 25 HB3 0.09 0.05 0.09 -0.04 3.93 4.12 2dmcA1 GLN 26 H 0.03 0.19 0.18 -0.55 8.47 8.32 2dmcA1 GLN 26 HA 0.03 0.12 0.94 -0.75 4.36 4.69 2dmcA1 GLN 26 HB2 0.01 0.04 -0.11 -0.04 2.15 2.05 2dmcA1 GLN 26 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2dmcA1 GLN 26 HG2 -0.01 -0.04 -0.21 -0.04 2.40 2.10 2dmcA1 GLN 26 HG3 0.00 0.05 -0.04 -0.04 2.39 2.36 2dmcA1 GLN 26 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 2dmcA1 GLN 26 HE22 -0.00 0.06 0.01 -0.04 7.69 7.71 2dmcA1 VAL 27 H 0.02 0.16 0.26 -0.55 8.24 8.13 2dmcA1 VAL 27 HA -0.05 0.20 0.93 -0.75 4.13 4.46 2dmcA1 VAL 27 HB 0.05 -0.11 0.02 -0.04 2.12 2.04 2dmcA1 VAL 27 HG13 -0.06 0.02 -0.00 -0.04 0.97 0.89 2dmcA1 VAL 27 HG23 0.23 -0.01 -0.28 -0.04 0.95 0.85 2dmcA1 LYS 28 H -0.10 0.18 0.13 -0.55 8.42 8.09 2dmcA1 LYS 28 HA -0.04 0.04 0.80 -0.75 4.32 4.37 2dmcA1 LYS 28 HB2 -0.09 0.05 0.14 -0.04 1.87 1.94 2dmcA1 LYS 28 HB3 -0.05 0.06 0.00 -0.04 1.79 1.75 2dmcA1 LYS 28 HG2 -0.07 -0.06 -0.00 -0.04 1.46 1.29 2dmcA1 LYS 28 HG3 -0.06 0.03 0.00 -0.04 1.46 1.39 2dmcA1 LYS 28 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 2dmcA1 LYS 28 HD3 -0.04 -0.01 -0.11 -0.04 1.68 1.49 2dmcA1 LYS 28 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2dmcA1 LYS 28 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.90 2dmcA1 LEU 29 H -0.03 0.10 0.21 -0.55 8.37 8.10 2dmcA1 LEU 29 HA -0.06 0.11 0.42 -0.75 4.35 4.07 2dmcA1 LEU 29 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 2dmcA1 LEU 29 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 2dmcA1 LEU 29 HG -0.00 0.11 -0.06 -0.04 1.64 1.65 2dmcA1 LEU 29 HD13 -0.01 -0.04 -0.67 -0.04 0.93 0.18 2dmcA1 LEU 29 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.71 2dmcA1 GLY 30 H -0.06 0.57 0.24 -0.55 8.43 8.63 2dmcA1 GLY 30 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 2dmcA1 GLY 30 HA3 -0.02 0.09 0.60 -0.51 4.01 4.17 2dmcA1 SER 31 H -0.09 0.30 -0.08 -0.55 8.46 8.04 2dmcA1 SER 31 HA -0.06 0.05 0.67 -0.75 4.49 4.40 2dmcA1 SER 31 HB2 -0.07 0.03 -0.21 -0.04 3.95 3.66 2dmcA1 SER 31 HB3 -0.07 0.02 -0.13 -0.04 3.93 3.71 2dmcA1 ALA 32 H -0.06 0.11 0.03 -0.55 8.40 7.93 2dmcA1 ALA 32 HA -0.14 0.16 0.11 -0.75 4.34 3.72 2dmcA1 ALA 32 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.29 2dmcA1 ALA 33 H -0.24 0.45 0.40 -0.55 8.40 8.46 2dmcA1 ALA 33 HA -0.21 0.12 1.00 -0.75 4.34 4.49 2dmcA1 ALA 33 HB3 -0.38 0.03 0.14 -0.04 1.41 1.16 2dmcA1 ASP 34 H -0.24 0.11 0.17 -0.55 8.40 7.89 2dmcA1 ASP 34 HA -0.07 0.30 0.72 -0.75 4.63 4.82 2dmcA1 ASP 34 HB2 -0.03 -0.00 -0.05 -0.04 2.71 2.59 2dmcA1 ASP 34 HB3 -0.07 -0.00 0.02 -0.04 2.70 2.60 2dmcA1 PHE 35 H 0.13 0.41 0.24 -0.55 8.34 8.57 2dmcA1 PHE 35 HA 0.02 0.16 0.92 -0.75 4.62 4.96 2dmcA1 PHE 35 HB2 0.07 -0.09 0.14 -0.04 3.15 3.23 2dmcA1 PHE 35 HB3 0.04 0.02 -0.05 -0.04 3.06 3.03 2dmcA1 PHE 35 HD2 0.11 0.02 -0.05 -0.04 7.28 7.32 2dmcA1 PHE 35 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2dmcA1 PHE 35 HZ -0.04 -0.05 -0.10 -0.04 7.32 7.09 2dmcA1 LEU 36 H 0.09 0.20 0.09 -0.55 8.37 8.20 2dmcA1 LEU 36 HA 0.05 0.14 0.74 -0.75 4.35 4.52 2dmcA1 LEU 36 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2dmcA1 LEU 36 HB3 -0.01 0.00 0.15 -0.04 1.64 1.74 2dmcA1 LEU 36 HG -0.09 0.06 -0.11 -0.04 1.64 1.45 2dmcA1 LEU 36 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 2dmcA1 LEU 36 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.63 2dmcA1 LEU 37 H 0.04 0.37 0.30 -0.55 8.37 8.54 2dmcA1 LEU 37 HA 0.02 0.16 0.97 -0.75 4.35 4.75 2dmcA1 LEU 37 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 2dmcA1 LEU 37 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.51 2dmcA1 LEU 37 HG 0.02 -0.02 -0.26 -0.04 1.64 1.33 2dmcA1 LEU 37 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2dmcA1 LEU 37 HD23 0.05 0.06 0.24 -0.04 0.89 1.19 2dmcA1 ASP 38 H -0.00 0.15 0.13 -0.55 8.40 8.13 2dmcA1 ASP 38 HA -0.01 0.13 0.68 -0.75 4.63 4.68 2dmcA1 ASP 38 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 2dmcA1 ASP 38 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.86 2dmcA1 ILE 39 H 0.02 0.35 0.28 -0.55 8.25 8.35 2dmcA1 ILE 39 HA 0.01 0.16 0.93 -0.75 4.18 4.53 2dmcA1 ILE 39 HB 0.02 -0.06 -0.03 -0.04 1.89 1.77 2dmcA1 ILE 39 HG12 0.02 0.14 0.01 -0.04 1.49 1.62 2dmcA1 ILE 39 HG13 0.03 -0.02 0.21 -0.04 1.21 1.38 2dmcA1 ILE 39 HG23 0.01 0.04 -0.19 -0.04 0.93 0.76 2dmcA1 ILE 39 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 2dmcA1 SER 40 H 0.01 0.18 0.06 -0.55 8.46 8.17 2dmcA1 SER 40 HA 0.02 0.16 0.52 -0.75 4.49 4.44 2dmcA1 SER 40 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2dmcA1 SER 40 HB3 0.01 -0.00 0.21 -0.04 3.93 4.11 2dmcA1 GLU 41 H 0.02 0.37 -0.96 -0.55 8.60 7.48 2dmcA1 GLU 41 HA 0.01 0.08 0.86 -0.75 4.29 4.49 2dmcA1 GLU 41 HB2 0.01 0.02 -0.05 -0.04 2.09 2.02 2dmcA1 GLU 41 HB3 0.01 0.07 -0.15 -0.04 1.99 1.89 2dmcA1 GLU 41 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.19 2dmcA1 GLU 41 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 2dmcA1 THR 42 H 0.01 0.08 0.04 -0.55 8.28 7.87 2dmcA1 THR 42 HA 0.02 0.21 0.59 -0.75 4.39 4.46 2dmcA1 THR 42 HB 0.01 -0.11 0.13 -0.04 4.32 4.31 2dmcA1 THR 42 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2dmcA1 ASP 43 H 0.01 0.02 0.05 -0.55 8.40 7.93 2dmcA1 ASP 43 HA 0.01 -0.05 0.33 -0.75 4.63 4.17 2dmcA1 ASP 43 HB2 0.00 0.06 -0.01 -0.04 2.71 2.73 2dmcA1 ASP 43 HB3 0.00 -0.10 -0.02 -0.04 2.70 2.54 2dmcA1 LEU 44 H 0.01 0.01 0.17 -0.55 8.37 8.01 2dmcA1 LEU 44 HA 0.01 0.26 0.61 -0.75 4.35 4.47 2dmcA1 LEU 44 HB2 0.01 -0.11 0.17 -0.04 1.64 1.67 2dmcA1 LEU 44 HB3 0.01 0.07 -0.07 -0.04 1.64 1.61 2dmcA1 LEU 44 HG 0.02 0.20 -0.09 -0.04 1.64 1.72 2dmcA1 LEU 44 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 2dmcA1 LEU 44 HD23 0.02 0.01 -0.32 -0.04 0.89 0.57 2dmcA1 SER 45 H 0.01 0.05 0.12 -0.55 8.46 8.09 2dmcA1 SER 45 HA 0.00 0.16 0.40 -0.75 4.49 4.30 2dmcA1 SER 45 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 2dmcA1 SER 45 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 2dmcA1 SER 46 H 0.00 -0.05 -0.31 -0.55 8.46 7.55 2dmcA1 SER 46 HA -0.00 0.03 0.28 -0.75 4.49 4.03 2dmcA1 SER 46 HB2 0.00 0.02 -0.17 -0.04 3.95 3.76 2dmcA1 SER 46 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 2dmcA1 LEU 47 H -0.00 0.29 -1.06 -0.55 8.37 7.05 2dmcA1 LEU 47 HA -0.02 0.14 0.95 -0.75 4.35 4.68 2dmcA1 LEU 47 HB2 -0.00 0.17 0.04 -0.04 1.64 1.80 2dmcA1 LEU 47 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 2dmcA1 LEU 47 HG 0.00 0.03 -0.22 -0.04 1.64 1.41 2dmcA1 LEU 47 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 2dmcA1 LEU 47 HD23 -0.01 -0.04 -0.24 -0.04 0.89 0.56 2dmcA1 THR 48 H -0.04 0.44 0.37 -0.55 8.28 8.51 2dmcA1 THR 48 HA -0.02 0.22 0.96 -0.75 4.39 4.80 2dmcA1 THR 48 HB -0.08 -0.14 0.02 -0.04 4.32 4.08 2dmcA1 THR 48 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.14 2dmcA1 ALA 49 H -0.02 0.20 0.15 -0.55 8.40 8.18 2dmcA1 ALA 49 HA -0.03 0.17 0.92 -0.75 4.34 4.65 2dmcA1 ALA 49 HB3 0.01 0.01 -0.08 -0.04 1.41 1.30 2dmcA1 SER 50 H -0.06 0.31 0.11 -0.55 8.46 8.28 2dmcA1 SER 50 HA -0.04 0.14 0.79 -0.75 4.49 4.63 2dmcA1 SER 50 HB2 -0.06 0.10 0.01 -0.04 3.95 3.96 2dmcA1 SER 50 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.82 2dmcA1 ILE 51 H -0.06 0.29 0.25 -0.55 8.25 8.17 2dmcA1 ILE 51 HA -0.14 0.30 0.90 -0.75 4.18 4.48 2dmcA1 ILE 51 HB -0.24 0.04 -0.07 -0.04 1.89 1.59 2dmcA1 ILE 51 HG12 -0.30 0.10 -0.14 -0.04 1.49 1.11 2dmcA1 ILE 51 HG13 -0.24 -0.10 -0.55 -0.04 1.21 0.28 2dmcA1 ILE 51 HG23 -0.38 0.00 -0.26 -0.04 0.93 0.25 2dmcA1 ILE 51 HD13 -1.16 -0.00 -0.25 -0.04 0.88 -0.58 2dmcA1 LYS 52 H -0.12 0.37 0.09 -0.55 8.42 8.20 2dmcA1 LYS 52 HA -0.06 0.07 0.65 -0.75 4.32 4.23 2dmcA1 LYS 52 HB2 -0.05 0.01 -0.19 -0.04 1.87 1.60 2dmcA1 LYS 52 HB3 -0.08 0.03 0.09 -0.04 1.79 1.80 2dmcA1 LYS 52 HG2 -0.05 0.01 -0.08 -0.04 1.46 1.30 2dmcA1 LYS 52 HG3 -0.08 0.08 -0.32 -0.04 1.46 1.11 2dmcA1 LYS 52 HD2 -0.03 -0.10 -0.52 -0.04 1.69 1.00 2dmcA1 LYS 52 HD3 -0.03 -0.00 -0.09 -0.04 1.68 1.52 2dmcA1 LYS 52 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2dmcA1 LYS 52 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2dmcA1 ALA 53 H -0.07 0.49 0.02 -0.55 8.40 8.30 2dmcA1 ALA 53 HA -1.43 0.07 0.28 -0.75 4.34 2.50 2dmcA1 ALA 53 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2dmcA1 PRO 54 HA -0.12 0.21 0.49 -0.51 4.44 4.51 2dmcA1 PRO 54 HB2 -0.03 0.05 0.02 -0.04 2.28 2.27 2dmcA1 PRO 54 HB3 -0.05 0.13 0.12 -0.04 2.02 2.18 2dmcA1 PRO 54 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.98 2dmcA1 PRO 54 HG3 0.05 0.04 -0.18 -0.04 2.03 1.90 2dmcA1 PRO 54 HD2 -0.13 0.01 0.08 -0.04 3.68 3.60 2dmcA1 PRO 54 HD3 -0.63 0.17 -0.10 -0.04 3.65 3.04 2dmcA1 SER 55 H -0.07 0.02 -0.31 -0.55 8.46 7.56 2dmcA1 SER 55 HA -0.02 0.23 0.66 -0.75 4.49 4.61 2dmcA1 SER 55 HB2 -0.00 -0.08 -0.00 -0.04 3.95 3.83 2dmcA1 SER 55 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2dmcA1 GLY 56 H -0.07 0.29 -0.66 -0.55 8.43 7.45 2dmcA1 GLY 56 HA2 -0.04 0.09 0.14 -0.51 4.01 3.69 2dmcA1 GLY 56 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 2dmcA1 ARG 57 H -0.03 -0.06 -0.24 -0.55 8.46 7.56 2dmcA1 ARG 57 HA 0.01 0.20 0.84 -0.75 4.34 4.64 2dmcA1 ARG 57 HB2 0.04 -0.15 0.09 -0.04 1.90 1.83 2dmcA1 ARG 57 HB3 0.03 0.12 0.00 -0.04 1.80 1.92 2dmcA1 ARG 57 HG2 0.01 0.11 -0.16 -0.04 1.67 1.59 2dmcA1 ARG 57 HG3 0.00 -0.08 -0.35 -0.04 1.67 1.20 2dmcA1 ARG 57 HD2 0.04 -0.10 -0.06 -0.04 3.22 3.05 2dmcA1 ARG 57 HD3 0.03 0.04 -0.05 -0.04 3.22 3.21 2dmcA1 ASP 58 H 0.01 0.20 0.14 -0.55 8.40 8.20 2dmcA1 ASP 58 HA 0.00 0.11 0.52 -0.75 4.63 4.51 2dmcA1 ASP 58 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 2dmcA1 ASP 58 HB3 0.02 -0.02 0.13 -0.04 2.70 2.78 2dmcA1 GLU 59 H 0.03 0.36 0.22 -0.55 8.60 8.67 2dmcA1 GLU 59 HA 0.12 0.25 0.86 -0.75 4.29 4.77 2dmcA1 GLU 59 HB2 0.19 -0.10 -0.15 -0.04 2.09 1.98 2dmcA1 GLU 59 HB3 0.39 0.15 -0.14 -0.04 1.99 2.35 2dmcA1 GLU 59 HG2 0.16 0.03 -0.29 -0.04 2.34 2.20 2dmcA1 GLU 59 HG3 0.42 -0.14 -0.08 -0.04 2.34 2.49 2dmcA1 PRO 60 HA 0.07 0.08 0.48 -0.51 4.44 4.56 2dmcA1 PRO 60 HB2 0.07 0.05 0.07 -0.04 2.28 2.43 2dmcA1 PRO 60 HB3 0.06 0.05 0.11 -0.04 2.02 2.19 2dmcA1 PRO 60 HG2 0.09 -0.13 0.22 -0.04 2.03 2.17 2dmcA1 PRO 60 HG3 0.06 0.08 0.11 -0.04 2.03 2.24 2dmcA1 PRO 60 HD2 0.15 0.23 0.24 -0.04 3.68 4.26 2dmcA1 PRO 60 HD3 0.08 0.17 0.17 -0.04 3.65 4.03 2dmcA1 CYS 61 H 0.07 0.22 0.29 -0.55 8.50 8.53 2dmcA1 CYS 61 HA 0.24 0.18 0.86 -0.75 4.58 5.10 2dmcA1 CYS 61 HB2 0.05 -0.04 -0.22 -0.04 2.97 2.72 2dmcA1 CYS 61 HB3 -0.01 -0.02 -0.23 -0.04 2.97 2.68 2dmcA1 LEU 62 H 0.14 0.44 0.09 -0.55 8.37 8.49 2dmcA1 LEU 62 HA 0.05 0.11 0.84 -0.75 4.35 4.59 2dmcA1 LEU 62 HB2 0.06 -0.00 -0.20 -0.04 1.64 1.45 2dmcA1 LEU 62 HB3 0.06 0.00 0.08 -0.04 1.64 1.74 2dmcA1 LEU 62 HG 0.03 -0.03 -0.05 -0.04 1.64 1.54 2dmcA1 LEU 62 HD13 0.03 -0.06 -0.22 -0.04 0.93 0.64 2dmcA1 LEU 62 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 2dmcA1 LEU 63 H 0.04 0.17 0.10 -0.55 8.37 8.14 2dmcA1 LEU 63 HA 0.06 0.10 0.82 -0.75 4.35 4.57 2dmcA1 LEU 63 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 2dmcA1 LEU 63 HB3 0.03 0.06 -0.11 -0.04 1.64 1.58 2dmcA1 LEU 63 HG 0.03 -0.13 -0.16 -0.04 1.64 1.34 2dmcA1 LEU 63 HD13 0.00 0.03 -0.25 -0.04 0.93 0.68 2dmcA1 LEU 63 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 2dmcA1 LYS 64 H 0.05 0.54 0.36 -0.55 8.42 8.81 2dmcA1 LYS 64 HA 0.02 0.12 0.82 -0.75 4.32 4.53 2dmcA1 LYS 64 HB2 0.02 -0.00 0.03 -0.04 1.87 1.88 2dmcA1 LYS 64 HB3 0.03 0.03 -0.17 -0.04 1.79 1.64 2dmcA1 LYS 64 HG2 0.04 0.06 0.00 -0.04 1.46 1.52 2dmcA1 LYS 64 HG3 0.03 -0.02 -0.24 -0.04 1.46 1.18 2dmcA1 LYS 64 HD2 0.02 -0.03 -0.14 -0.04 1.69 1.50 2dmcA1 LYS 64 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 2dmcA1 LYS 64 HE2 0.03 0.00 -0.20 -0.04 2.99 2.78 2dmcA1 LYS 64 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.86 2dmcA1 ARG 65 H 0.02 0.12 0.15 -0.55 8.46 8.20 2dmcA1 ARG 65 HA 0.03 0.12 0.85 -0.75 4.34 4.59 2dmcA1 ARG 65 HB2 0.01 -0.08 0.13 -0.04 1.90 1.93 2dmcA1 ARG 65 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 2dmcA1 ARG 65 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 2dmcA1 ARG 65 HG3 0.01 -0.09 0.01 -0.04 1.67 1.56 2dmcA1 ARG 65 HD2 0.01 -0.06 -0.33 -0.04 3.22 2.80 2dmcA1 ARG 65 HD3 0.02 0.27 0.16 -0.04 3.22 3.64 2dmcA1 LEU 66 H 0.05 0.23 0.49 -0.55 8.37 8.59 2dmcA1 LEU 66 HA 0.03 0.08 0.66 -0.75 4.35 4.37 2dmcA1 LEU 66 HB2 0.10 -0.04 -0.54 -0.04 1.64 1.13 2dmcA1 LEU 66 HB3 0.08 0.03 -0.06 -0.04 1.64 1.64 2dmcA1 LEU 66 HG 0.05 -0.06 -0.06 -0.04 1.64 1.52 2dmcA1 LEU 66 HD13 0.06 -0.02 -0.27 -0.04 0.93 0.66 2dmcA1 LEU 66 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 2dmcA1 PRO 67 HA -0.03 0.06 0.42 -0.51 4.44 4.39 2dmcA1 PRO 67 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.31 2dmcA1 PRO 67 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2dmcA1 PRO 67 HG2 0.02 0.05 -0.05 -0.04 2.03 2.01 2dmcA1 PRO 67 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2dmcA1 PRO 67 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 2dmcA1 PRO 67 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2dmcA1 ASN 68 H -0.07 0.13 0.14 -0.55 8.53 8.18 2dmcA1 ASN 68 HA -0.14 0.01 0.31 -0.75 4.76 4.18 2dmcA1 ASN 68 HB2 -0.14 0.19 -0.17 -0.04 2.88 2.72 2dmcA1 ASN 68 HB3 -0.17 0.01 0.14 -0.04 2.79 2.73 2dmcA1 ASN 68 HD21 0.08 0.06 -0.17 -0.04 7.03 6.96 2dmcA1 ASN 68 HD22 0.02 -0.00 -0.08 -0.04 7.74 7.64 2dmcA1 ASN 69 H -0.15 -0.04 -0.38 -0.55 8.53 7.41 2dmcA1 ASN 69 HA -0.09 -0.00 0.26 -0.75 4.76 4.17 2dmcA1 ASN 69 HB2 -0.20 0.15 -0.27 -0.04 2.88 2.52 2dmcA1 ASN 69 HB3 -0.07 -0.01 0.23 -0.04 2.79 2.90 2dmcA1 ASN 69 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 2dmcA1 ASN 69 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 2dmcA1 HIS 70 H -0.06 0.41 -0.14 -0.55 8.41 8.07 2dmcA1 HIS 70 HA 0.01 0.15 0.82 -0.75 4.63 4.86 2dmcA1 HIS 70 HB2 0.01 0.06 -0.16 -0.04 3.26 3.13 2dmcA1 HIS 70 HB3 0.02 -0.09 0.01 -0.04 3.20 3.08 2dmcA1 HIS 70 HD2 0.01 -0.10 -0.14 -0.04 6.97 6.70 2dmcA1 HIS 70 HE1 0.01 -0.11 0.01 -0.04 7.75 7.62 2dmcA1 ILE 71 H 0.11 0.27 0.23 -0.55 8.25 8.32 2dmcA1 ILE 71 HA 0.06 -0.11 1.01 -0.75 4.18 4.39 2dmcA1 ILE 71 HB 0.05 0.04 0.14 -0.04 1.89 2.08 2dmcA1 ILE 71 HG12 0.04 -0.05 0.12 -0.04 1.49 1.56 2dmcA1 ILE 71 HG13 0.05 -0.08 -0.50 -0.04 1.21 0.64 2dmcA1 ILE 71 HG23 0.04 0.02 -0.02 -0.04 0.93 0.92 2dmcA1 ILE 71 HD13 0.03 -0.02 0.01 -0.04 0.88 0.85 2dmcA1 GLY 72 H 0.06 0.34 0.32 -0.55 8.43 8.61 2dmcA1 GLY 72 HA2 0.08 0.12 0.97 -0.51 4.01 4.67 2dmcA1 GLY 72 HA3 0.08 0.13 0.42 -0.51 4.01 4.14 2dmcA1 ILE 73 H 0.17 0.25 0.30 -0.55 8.25 8.42 2dmcA1 ILE 73 HA 0.11 0.15 0.90 -0.75 4.18 4.58 2dmcA1 ILE 73 HB 0.08 0.03 -0.02 -0.04 1.89 1.93 2dmcA1 ILE 73 HG12 0.21 -0.02 -0.28 -0.04 1.49 1.36 2dmcA1 ILE 73 HG13 0.10 0.00 -0.30 -0.04 1.21 0.97 2dmcA1 ILE 73 HG23 0.21 -0.01 -0.04 -0.04 0.93 1.05 2dmcA1 ILE 73 HD13 -0.00 0.00 -0.20 -0.04 0.88 0.63 2dmcA1 SER 74 H 0.15 0.49 0.17 -0.55 8.46 8.73 2dmcA1 SER 74 HA 0.18 0.35 0.86 -0.75 4.49 5.13 2dmcA1 SER 74 HB2 0.05 -0.03 -0.21 -0.04 3.95 3.71 2dmcA1 SER 74 HB3 0.07 0.05 0.12 -0.04 3.93 4.12 2dmcA1 PHE 75 H 0.28 0.42 0.18 -0.55 8.34 8.67 2dmcA1 PHE 75 HA 0.05 0.39 1.00 -0.75 4.62 5.31 2dmcA1 PHE 75 HB2 0.06 0.10 -0.43 -0.04 3.15 2.84 2dmcA1 PHE 75 HB3 0.08 -0.16 -0.25 -0.04 3.06 2.68 2dmcA1 PHE 75 HD2 0.15 0.01 -0.35 -0.04 7.28 7.04 2dmcA1 PHE 75 HE2 -0.21 -0.04 -0.19 -0.04 7.38 6.91 2dmcA1 PHE 75 HZ -0.28 -0.00 -0.17 -0.04 7.32 6.82 2dmcA1 ILE 76 H 0.14 0.43 0.08 -0.55 8.25 8.36 2dmcA1 ILE 76 HA -0.25 0.25 0.67 -0.75 4.18 4.09 2dmcA1 ILE 76 HB 0.03 -0.00 0.16 -0.04 1.89 2.03 2dmcA1 ILE 76 HG12 -0.05 -0.11 -0.16 -0.04 1.49 1.13 2dmcA1 ILE 76 HG13 -0.03 -0.05 -0.25 -0.04 1.21 0.84 2dmcA1 ILE 76 HG23 -0.03 -0.00 -0.33 -0.04 0.93 0.52 2dmcA1 ILE 76 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2dmcA1 PRO 77 HA 0.28 -0.02 0.38 -0.51 4.44 4.57 2dmcA1 PRO 77 HB2 -0.12 0.09 -0.13 -0.04 2.28 2.09 2dmcA1 PRO 77 HB3 -0.07 0.00 -0.04 -0.04 2.02 1.87 2dmcA1 PRO 77 HG2 -0.20 -0.02 0.01 -0.04 2.03 1.78 2dmcA1 PRO 77 HG3 -0.36 0.05 -0.04 -0.04 2.03 1.65 2dmcA1 PRO 77 HD2 -0.40 0.22 0.25 -0.04 3.68 3.71 2dmcA1 PRO 77 HD3 -1.50 0.25 -0.11 -0.04 3.65 2.26 2dmcA1 ARG 78 H 0.18 0.08 0.20 -0.55 8.46 8.37 2dmcA1 ARG 78 HA 0.03 0.16 0.79 -0.75 4.34 4.57 2dmcA1 ARG 78 HB2 0.10 -0.04 0.09 -0.04 1.90 2.01 2dmcA1 ARG 78 HB3 0.05 0.01 0.04 -0.04 1.80 1.87 2dmcA1 ARG 78 HG2 0.08 0.10 -0.06 -0.04 1.67 1.74 2dmcA1 ARG 78 HG3 0.07 0.04 0.03 -0.04 1.67 1.77 2dmcA1 ARG 78 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 2dmcA1 ARG 78 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2dmcA1 GLU 79 H 0.20 -0.04 0.11 -0.55 8.60 8.33 2dmcA1 GLU 79 HA 0.08 0.24 0.86 -0.75 4.29 4.72 2dmcA1 GLU 79 HB2 0.09 0.03 0.00 -0.04 2.09 2.18 2dmcA1 GLU 79 HB3 0.21 -0.10 0.05 -0.04 1.99 2.11 2dmcA1 GLU 79 HG2 0.06 -0.11 -0.02 -0.04 2.34 2.23 2dmcA1 GLU 79 HG3 0.13 0.21 -0.13 -0.04 2.34 2.50 2dmcA1 VAL 80 H 0.08 0.16 0.13 -0.55 8.24 8.07 2dmcA1 VAL 80 HA 0.07 0.11 0.74 -0.75 4.13 4.30 2dmcA1 VAL 80 HB 0.04 0.24 0.09 -0.04 2.12 2.45 2dmcA1 VAL 80 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 2dmcA1 VAL 80 HG23 0.04 -0.01 0.07 -0.04 0.95 1.00 2dmcA1 GLY 81 H 0.09 0.35 0.37 -0.55 8.43 8.70 2dmcA1 GLY 81 HA2 0.06 0.05 0.35 -0.51 4.01 3.96 2dmcA1 GLY 81 HA3 0.09 0.11 0.81 -0.51 4.01 4.50 2dmcA1 GLU 82 H 0.06 0.17 0.13 -0.55 8.60 8.41 2dmcA1 GLU 82 HA 0.07 0.24 0.96 -0.75 4.29 4.80 2dmcA1 GLU 82 HB2 0.02 -0.02 0.05 -0.04 2.09 2.11 2dmcA1 GLU 82 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 2dmcA1 GLU 82 HG2 -0.00 0.03 -0.29 -0.04 2.34 2.04 2dmcA1 GLU 82 HG3 0.01 0.01 -0.05 -0.04 2.34 2.28 2dmcA1 HIS 83 H 0.16 0.70 0.32 -0.55 8.41 9.05 2dmcA1 HIS 83 HA -0.04 0.14 0.67 -0.75 4.63 4.64 2dmcA1 HIS 83 HB2 -0.04 0.09 0.01 -0.04 3.26 3.29 2dmcA1 HIS 83 HB3 -0.17 -0.02 -0.19 -0.04 3.20 2.78 2dmcA1 HIS 83 HD2 -0.08 -0.02 -0.22 -0.04 6.97 6.61 2dmcA1 HIS 83 HE1 0.07 0.02 -0.29 -0.04 7.75 7.50 2dmcA1 LEU 84 H -0.11 0.27 0.08 -0.55 8.37 8.06 2dmcA1 LEU 84 HA -0.05 0.24 0.88 -0.75 4.35 4.67 2dmcA1 LEU 84 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 2dmcA1 LEU 84 HB3 -0.04 -0.01 -0.13 -0.04 1.64 1.42 2dmcA1 LEU 84 HG -0.04 0.00 -0.30 -0.04 1.64 1.26 2dmcA1 LEU 84 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2dmcA1 LEU 84 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 2dmcA1 VAL 85 H -0.08 0.82 0.13 -0.55 8.24 8.56 2dmcA1 VAL 85 HA -0.13 0.21 1.00 -0.75 4.13 4.45 2dmcA1 VAL 85 HB -0.10 -0.09 0.20 -0.04 2.12 2.10 2dmcA1 VAL 85 HG13 -0.11 0.03 -0.10 -0.04 0.97 0.75 2dmcA1 VAL 85 HG23 -0.25 -0.01 -0.19 -0.04 0.95 0.46 2dmcA1 SER 86 H -0.07 0.63 0.22 -0.55 8.46 8.69 2dmcA1 SER 86 HA 0.02 0.04 0.66 -0.75 4.49 4.47 2dmcA1 SER 86 HB2 -0.06 -0.05 0.08 -0.04 3.95 3.87 2dmcA1 SER 86 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.85 2dmcA1 ILE 87 H -0.02 0.18 0.19 -0.55 8.25 8.04 2dmcA1 ILE 87 HA -0.07 0.36 0.97 -0.75 4.18 4.69 2dmcA1 ILE 87 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 2dmcA1 ILE 87 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.23 2dmcA1 ILE 87 HG13 -0.02 0.03 -0.06 -0.04 1.21 1.13 2dmcA1 ILE 87 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.82 2dmcA1 ILE 87 HD13 -0.04 0.09 -0.22 -0.04 0.88 0.67 2dmcA1 LYS 88 H -0.11 0.24 0.15 -0.55 8.42 8.14 2dmcA1 LYS 88 HA -0.10 0.17 0.76 -0.75 4.32 4.39 2dmcA1 LYS 88 HB2 -0.15 -0.07 -0.28 -0.04 1.87 1.33 2dmcA1 LYS 88 HB3 -0.18 -0.07 -0.73 -0.04 1.79 0.77 2dmcA1 LYS 88 HG2 -1.18 0.05 -0.39 -0.04 1.46 -0.09 2dmcA1 LYS 88 HG3 -0.38 -0.04 -0.55 -0.04 1.46 0.46 2dmcA1 LYS 88 HD2 -0.19 -0.01 -0.22 -0.04 1.69 1.23 2dmcA1 LYS 88 HD3 -0.31 0.03 -0.24 -0.04 1.68 1.12 2dmcA1 LYS 88 HE2 -0.09 0.05 -0.14 -0.04 2.99 2.76 2dmcA1 LYS 88 HE3 -0.54 -0.02 -0.22 -0.04 2.99 2.16 2dmcA1 LYS 89 H -0.04 0.70 -0.03 -0.55 8.42 8.51 2dmcA1 LYS 89 HA -0.02 0.39 1.14 -0.75 4.32 5.07 2dmcA1 LYS 89 HB2 -0.01 -0.04 -0.12 -0.04 1.87 1.67 2dmcA1 LYS 89 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 2dmcA1 LYS 89 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.18 2dmcA1 LYS 89 HG3 -0.01 0.18 -0.10 -0.04 1.46 1.49 2dmcA1 LYS 89 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2dmcA1 LYS 89 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2dmcA1 LYS 89 HE2 0.00 -0.04 -0.15 -0.04 2.99 2.76 2dmcA1 LYS 89 HE3 0.00 0.02 -0.12 -0.04 2.99 2.85 2dmcA1 ASN 90 H -0.02 0.37 0.07 -0.55 8.53 8.40 2dmcA1 ASN 90 HA -0.01 0.05 0.28 -0.75 4.76 4.32 2dmcA1 ASN 90 HB2 -0.01 0.16 -0.32 -0.04 2.88 2.68 2dmcA1 ASN 90 HB3 -0.01 -0.01 0.23 -0.04 2.79 2.97 2dmcA1 ASN 90 HD21 -0.01 0.02 -0.14 -0.04 7.03 6.87 2dmcA1 ASN 90 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 2dmcA1 GLY 91 H -0.04 -0.00 -0.45 -0.55 8.43 7.40 2dmcA1 GLY 91 HA2 -0.04 -0.02 0.15 -0.51 4.01 3.59 2dmcA1 GLY 91 HA3 -0.01 0.20 0.63 -0.51 4.01 4.32 2dmcA1 ASN 92 H -0.03 -0.00 -0.46 -0.55 8.53 7.49 2dmcA1 ASN 92 HA 0.03 0.16 0.89 -0.75 4.76 5.09 2dmcA1 ASN 92 HB2 0.00 0.25 0.10 -0.04 2.88 3.19 2dmcA1 ASN 92 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 2dmcA1 ASN 92 HD21 0.00 0.11 -0.23 -0.04 7.03 6.87 2dmcA1 ASN 92 HD22 0.01 -0.04 -0.11 -0.04 7.74 7.56 2dmcA1 HIS 93 H 0.14 0.16 0.00 -0.55 8.41 8.16 2dmcA1 HIS 93 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 2dmcA1 HIS 93 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 2dmcA1 HIS 93 HB3 -0.01 0.19 -0.04 -0.04 3.20 3.29 2dmcA1 HIS 93 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.88 2dmcA1 HIS 93 HE1 -0.02 -0.03 -0.11 -0.04 7.75 7.54 2dmcA1 VAL 94 H 0.03 0.52 0.39 -0.55 8.24 8.63 2dmcA1 VAL 94 HA 0.03 0.18 0.84 -0.75 4.13 4.43 2dmcA1 VAL 94 HB 0.01 -0.12 0.10 -0.04 2.12 2.06 2dmcA1 VAL 94 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 2dmcA1 VAL 94 HG23 0.01 0.01 -0.24 -0.04 0.95 0.68 2dmcA1 ALA 95 H 0.02 0.09 0.11 -0.55 8.40 8.07 2dmcA1 ALA 95 HA 0.02 0.07 0.50 -0.75 4.34 4.17 2dmcA1 ALA 95 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2dmcA1 ASN 96 H 0.01 0.14 0.19 -0.55 8.53 8.32 2dmcA1 ASN 96 HA 0.00 0.02 0.31 -0.75 4.76 4.34 2dmcA1 ASN 96 HB2 0.01 0.22 0.18 -0.04 2.88 3.24 2dmcA1 ASN 96 HB3 0.00 -0.03 0.18 -0.04 2.79 2.91 2dmcA1 ASN 96 HD21 0.01 0.08 0.03 -0.04 7.03 7.11 2dmcA1 ASN 96 HD22 0.01 -0.04 0.04 -0.04 7.74 7.70 2dmcA1 SER 97 H 0.03 0.18 -0.16 -0.55 8.46 7.96 2dmcA1 SER 97 HA 0.03 0.01 0.63 -0.75 4.49 4.41 2dmcA1 SER 97 HB2 0.03 0.01 -0.09 -0.04 3.95 3.86 2dmcA1 SER 97 HB3 0.11 0.26 0.05 -0.04 3.93 4.31 2dmcA1 PRO 98 HA 0.05 -0.03 0.59 -0.51 4.44 4.54 2dmcA1 PRO 98 HB2 -0.01 -0.03 -0.31 -0.04 2.28 1.89 2dmcA1 PRO 98 HB3 0.07 -0.10 -0.19 -0.04 2.02 1.76 2dmcA1 PRO 98 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 2dmcA1 PRO 98 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 2dmcA1 PRO 98 HD2 -0.03 0.10 0.27 -0.04 3.68 3.98 2dmcA1 PRO 98 HD3 -0.02 0.05 0.17 -0.04 3.65 3.80 2dmcA1 VAL 99 H -0.02 0.34 0.35 -0.55 8.24 8.36 2dmcA1 VAL 99 HA -0.02 0.17 0.66 -0.75 4.13 4.19 2dmcA1 VAL 99 HB -0.06 -0.12 0.13 -0.04 2.12 2.02 2dmcA1 VAL 99 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2dmcA1 VAL 99 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 2dmcA1 SER 100 H -0.03 0.16 0.24 -0.55 8.46 8.28 2dmcA1 SER 100 HA -0.04 0.25 0.81 -0.75 4.49 4.75 2dmcA1 SER 100 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 2dmcA1 SER 100 HB3 -0.02 0.04 0.08 -0.04 3.93 3.98 2dmcA1 ILE 101 H -0.04 0.63 0.32 -0.55 8.25 8.61 2dmcA1 ILE 101 HA -0.07 0.14 0.84 -0.75 4.18 4.34 2dmcA1 ILE 101 HB -0.21 -0.07 -0.08 -0.04 1.89 1.49 2dmcA1 ILE 101 HG12 -0.25 0.11 -0.25 -0.04 1.49 1.05 2dmcA1 ILE 101 HG13 -0.21 0.01 -0.67 -0.04 1.21 0.31 2dmcA1 ILE 101 HG23 -0.44 -0.02 -0.10 -0.04 0.93 0.32 2dmcA1 ILE 101 HD13 -0.74 -0.01 -0.17 -0.04 0.88 -0.08 2dmcA1 MET 102 H 0.01 0.17 0.14 -0.55 8.47 8.24 2dmcA1 MET 102 HA 0.05 0.31 1.05 -0.75 4.52 5.17 2dmcA1 MET 102 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2dmcA1 MET 102 HB3 0.05 -0.06 0.17 -0.04 2.03 2.15 2dmcA1 MET 102 HG2 0.03 -0.06 -0.02 -0.04 2.63 2.55 2dmcA1 MET 102 HG3 0.04 0.07 -0.16 -0.04 2.56 2.47 2dmcA1 MET 102 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 2dmcA1 VAL 103 H 0.06 0.68 0.38 -0.55 8.24 8.81 2dmcA1 VAL 103 HA 0.05 0.17 0.92 -0.75 4.13 4.52 2dmcA1 VAL 103 HB -0.03 -0.16 0.22 -0.04 2.12 2.11 2dmcA1 VAL 103 HG13 -0.04 0.06 -0.24 -0.04 0.97 0.71 2dmcA1 VAL 103 HG23 -0.17 0.01 -0.21 -0.04 0.95 0.54 2dmcA1 VAL 104 H 0.03 0.19 0.21 -0.55 8.24 8.12 2dmcA1 VAL 104 HA 0.02 0.08 0.87 -0.75 4.13 4.35 2dmcA1 VAL 104 HB 0.02 0.05 0.03 -0.04 2.12 2.18 2dmcA1 VAL 104 HG13 0.03 0.02 -0.23 -0.04 0.97 0.75 2dmcA1 VAL 104 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2dmcA1 GLN 105 H 0.01 0.10 0.12 -0.55 8.47 8.16 2dmcA1 GLN 105 HA -0.00 0.01 0.57 -0.75 4.36 4.18 2dmcA1 GLN 105 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 2dmcA1 GLN 105 HB3 0.00 0.10 -0.09 -0.04 2.02 1.99 2dmcA1 GLN 105 HG2 0.00 0.06 0.06 -0.04 2.40 2.49 2dmcA1 GLN 105 HG3 0.01 -0.07 -0.00 -0.04 2.39 2.29 2dmcA1 GLN 105 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 2dmcA1 GLN 105 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 2dmcA1 SER 106 H -0.01 0.07 0.31 -0.55 8.46 8.28 2dmcA1 SER 106 HA -0.01 0.11 0.49 -0.75 4.49 4.33 2dmcA1 SER 106 HB2 -0.01 0.02 0.02 -0.04 3.95 3.93 2dmcA1 SER 106 HB3 -0.02 0.05 0.09 -0.04 3.93 4.02 2dmcA1 GLU 107 H -0.01 0.09 0.11 -0.55 8.60 8.24 2dmcA1 GLU 107 HA -0.00 0.24 0.91 -0.75 4.29 4.68 2dmcA1 GLU 107 HB2 -0.01 0.06 -0.09 -0.04 2.09 2.01 2dmcA1 GLU 107 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 2dmcA1 GLU 107 HG2 -0.00 0.05 -0.36 -0.04 2.34 1.99 2dmcA1 GLU 107 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2dmcA1 ILE 108 H -0.00 0.18 0.09 -0.55 8.25 7.97 2dmcA1 ILE 108 HA 0.00 0.04 0.52 -0.75 4.18 3.99 2dmcA1 ILE 108 HB 0.00 0.01 0.21 -0.04 1.89 2.06 2dmcA1 ILE 108 HG12 0.00 0.00 -0.00 -0.04 1.49 1.45 2dmcA1 ILE 108 HG13 0.00 0.00 0.01 -0.04 1.21 1.19 2dmcA1 ILE 108 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 2dmcA1 ILE 108 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2dmcA1 GLY 109 H 0.00 0.29 0.23 -0.55 8.43 8.41 2dmcA1 GLY 109 HA2 0.00 0.04 0.43 -0.51 4.01 3.97 2dmcA1 GLY 109 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74 2dmcA1 ASP 110 H 0.00 0.21 0.08 -0.55 8.40 8.14 2dmcA1 ASP 110 HA 0.00 0.07 0.73 -0.75 4.63 4.68 2dmcA1 ASP 110 HB2 0.00 -0.06 0.11 -0.04 2.71 2.72 2dmcA1 ASP 110 HB3 0.00 0.12 0.22 -0.04 2.70 3.01 2dmcA1 SER 111 H 0.00 0.23 0.19 -0.55 8.46 8.34 2dmcA1 SER 111 HA -0.00 0.02 0.32 -0.75 4.49 4.06 2dmcA1 SER 111 HB2 0.00 -0.08 -0.06 -0.04 3.95 3.77 2dmcA1 SER 111 HB3 0.00 0.26 0.06 -0.04 3.93 4.21 2dmcA1 GLY 112 H -0.00 0.02 -0.35 -0.55 8.43 7.56 2dmcA1 GLY 112 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.67 2dmcA1 GLY 112 HA3 -0.00 0.15 0.45 -0.51 4.01 4.09 2dmcA1 PRO 113 HA -0.00 0.01 0.42 -0.51 4.44 4.36 2dmcA1 PRO 113 HB2 -0.00 -0.00 0.08 -0.04 2.28 2.31 2dmcA1 PRO 113 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2dmcA1 PRO 113 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 2dmcA1 PRO 113 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2dmcA1 PRO 113 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 2dmcA1 PRO 113 HD3 -0.00 0.10 0.13 -0.04 3.65 3.83 2dmcA1 SER 114 H 0.00 0.26 0.24 -0.55 8.46 8.41 2dmcA1 SER 114 HA 0.00 -0.04 0.56 -0.75 4.49 4.26 2dmcA1 SER 114 HB2 0.00 -0.09 0.04 -0.04 3.95 3.86 2dmcA1 SER 114 HB3 0.00 0.11 -0.22 -0.04 3.93 3.78 2dmcA1 SER 115 H 0.00 0.07 0.11 -0.55 8.46 8.10 2dmcA1 SER 115 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2dmcA1 SER 115 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2dmcA1 SER 115 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 2dmcA1 GLY 116 H 0.00 0.09 0.09 -0.55 8.43 8.06 2dmcA1 GLY 116 HA2 0.00 0.24 0.44 -0.51 4.01 4.19 2dmcA1 GLY 116 HA3 0.00 0.01 0.22 -0.51 4.01 3.73