============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 8.270 -5.025 4.676 -99.200 -91.000 HIS 22 0.900 8.097 5.944 11.869 -99.200 -91.000 PHE 31 1.000 2.858 6.554 -2.012 -99.200 -91.000 HIS 47 0.900 1.677 8.252 -12.729 -99.200 -91.000 PHE 50 1.000 6.003 13.104 -5.525 -99.200 -91.000 HIS 80 0.900 -5.342 8.683 -11.593 -99.200 -91.000 HIS 81 0.900 -11.400 13.814 -7.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6dA20 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.61 1x6dA20 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.64 1x6dA20 SER 2 H 0.00 0.27 0.19 -0.55 8.46 8.37 1x6dA20 SER 2 HA 0.00 0.08 0.42 -0.75 4.49 4.23 1x6dA20 SER 2 HB2 0.00 0.09 -0.40 -0.04 3.95 3.60 1x6dA20 SER 2 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.75 1x6dA20 SER 3 H 0.00 0.31 0.24 -0.55 8.46 8.47 1x6dA20 SER 3 HA 0.00 0.14 0.63 -0.75 4.49 4.50 1x6dA20 SER 3 HB2 0.00 -0.01 0.16 -0.04 3.95 4.05 1x6dA20 SER 3 HB3 0.00 0.07 -0.19 -0.04 3.93 3.77 1x6dA20 GLY 4 H 0.00 0.32 0.24 -0.55 8.43 8.45 1x6dA20 GLY 4 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 1x6dA20 GLY 4 HA3 0.00 0.10 0.42 -0.51 4.01 4.03 1x6dA20 SER 5 H 0.00 0.31 0.23 -0.55 8.46 8.45 1x6dA20 SER 5 HA 0.00 0.15 0.74 -0.75 4.49 4.63 1x6dA20 SER 5 HB2 0.00 -0.02 -0.16 -0.04 3.95 3.73 1x6dA20 SER 5 HB3 0.00 0.06 -0.08 -0.04 3.93 3.87 1x6dA20 SER 6 H 0.00 0.02 0.13 -0.55 8.46 8.07 1x6dA20 SER 6 HA -0.00 0.20 0.88 -0.75 4.49 4.81 1x6dA20 SER 6 HB2 0.00 -0.10 0.03 -0.04 3.95 3.85 1x6dA20 SER 6 HB3 0.00 0.18 0.04 -0.04 3.93 4.11 1x6dA20 GLY 7 H 0.00 0.00 0.18 -0.55 8.43 8.07 1x6dA20 GLY 7 HA2 0.00 0.00 0.40 -0.51 4.01 3.90 1x6dA20 GLY 7 HA3 0.00 0.18 0.61 -0.51 4.01 4.29 1x6dA20 ALA 8 H 0.00 0.30 0.25 -0.55 8.40 8.41 1x6dA20 ALA 8 HA 0.00 0.15 0.53 -0.75 4.34 4.27 1x6dA20 ALA 8 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.26 1x6dA20 THR 9 H 0.00 0.28 0.16 -0.55 8.28 8.17 1x6dA20 THR 9 HA 0.00 0.10 0.67 -0.75 4.39 4.40 1x6dA20 THR 9 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 1x6dA20 THR 9 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 1x6dA20 LEU 10 H 0.00 0.31 0.17 -0.55 8.37 8.30 1x6dA20 LEU 10 HA 0.00 0.11 0.67 -0.75 4.35 4.37 1x6dA20 LEU 10 HB2 0.00 -0.07 -0.17 -0.04 1.64 1.36 1x6dA20 LEU 10 HB3 0.00 0.03 -0.07 -0.04 1.64 1.57 1x6dA20 LEU 10 HG 0.00 0.21 0.22 -0.04 1.64 2.03 1x6dA20 LEU 10 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1x6dA20 LEU 10 HD23 0.00 0.00 0.06 -0.04 0.89 0.91 1x6dA20 LYS 11 H 0.00 0.26 0.21 -0.55 8.42 8.33 1x6dA20 LYS 11 HA 0.01 0.20 0.89 -0.75 4.32 4.66 1x6dA20 LYS 11 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.69 1x6dA20 LYS 11 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1x6dA20 LYS 11 HG2 0.01 0.04 0.06 -0.04 1.46 1.52 1x6dA20 LYS 11 HG3 0.01 -0.02 0.18 -0.04 1.46 1.58 1x6dA20 LYS 11 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 1x6dA20 LYS 11 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1x6dA20 LYS 11 HE2 0.02 0.02 0.05 -0.04 2.99 3.03 1x6dA20 LYS 11 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1x6dA20 GLN 12 H 0.01 0.17 0.06 -0.55 8.47 8.16 1x6dA20 GLN 12 HA 0.00 0.05 0.39 -0.75 4.36 4.05 1x6dA20 GLN 12 HB2 0.00 0.05 -0.42 -0.04 2.15 1.74 1x6dA20 GLN 12 HB3 0.00 -0.01 0.17 -0.04 2.02 2.14 1x6dA20 GLN 12 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 1x6dA20 GLN 12 HG3 0.00 0.08 0.18 -0.04 2.39 2.61 1x6dA20 GLN 12 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1x6dA20 GLN 12 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 1x6dA20 LEU 13 H 0.01 0.30 0.18 -0.55 8.37 8.31 1x6dA20 LEU 13 HA 0.00 0.03 0.48 -0.75 4.35 4.11 1x6dA20 LEU 13 HB2 0.01 -0.06 -0.39 -0.04 1.64 1.16 1x6dA20 LEU 13 HB3 0.01 0.14 0.03 -0.04 1.64 1.77 1x6dA20 LEU 13 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1x6dA20 LEU 13 HD13 0.00 -0.01 0.12 -0.04 0.93 1.00 1x6dA20 LEU 13 HD23 0.00 -0.01 0.19 -0.04 0.89 1.03 1x6dA20 ASP 14 H 0.00 0.09 0.15 -0.55 8.40 8.10 1x6dA20 ASP 14 HA 0.00 0.06 0.34 -0.75 4.63 4.28 1x6dA20 ASP 14 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1x6dA20 ASP 14 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 1x6dA20 GLY 15 H 0.01 0.11 0.13 -0.55 8.43 8.12 1x6dA20 GLY 15 HA2 0.01 0.20 0.57 -0.51 4.01 4.27 1x6dA20 GLY 15 HA3 0.01 0.00 0.46 -0.51 4.01 3.97 1x6dA20 ILE 16 H 0.02 0.59 -0.36 -0.55 8.25 7.96 1x6dA20 ILE 16 HA 0.03 0.24 0.97 -0.75 4.18 4.67 1x6dA20 ILE 16 HB 0.01 -0.01 -0.11 -0.04 1.89 1.74 1x6dA20 ILE 16 HG12 0.01 -0.19 -0.49 -0.04 1.49 0.78 1x6dA20 ILE 16 HG13 0.00 0.00 -0.17 -0.04 1.21 1.01 1x6dA20 ILE 16 HG23 0.00 0.04 -0.14 -0.04 0.93 0.79 1x6dA20 ILE 16 HD13 0.01 0.08 -0.26 -0.04 0.88 0.66 1x6dA20 HIS 17 H 0.07 0.46 0.20 -0.55 8.41 8.59 1x6dA20 HIS 17 HA -0.02 0.11 0.87 -0.75 4.63 4.84 1x6dA20 HIS 17 HB2 -0.02 0.02 -0.18 -0.04 3.26 3.05 1x6dA20 HIS 17 HB3 -0.03 0.02 0.05 -0.04 3.20 3.20 1x6dA20 HIS 17 HD2 -0.04 -0.08 -0.17 -0.04 6.97 6.64 1x6dA20 HIS 17 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1x6dA20 VAL 18 H -0.30 0.13 0.12 -0.55 8.24 7.63 1x6dA20 VAL 18 HA -0.12 0.14 0.64 -0.75 4.13 4.04 1x6dA20 VAL 18 HB -0.18 0.01 0.08 -0.04 2.12 1.99 1x6dA20 VAL 18 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 1x6dA20 VAL 18 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.79 1x6dA20 THR 19 H -0.10 0.31 0.30 -0.55 8.28 8.24 1x6dA20 THR 19 HA -0.10 0.18 0.96 -0.75 4.39 4.67 1x6dA20 THR 19 HB -0.07 0.13 0.04 -0.04 4.32 4.37 1x6dA20 THR 19 HG23 -0.10 -0.08 -0.09 -0.04 1.22 0.91 1x6dA20 ILE 20 H -0.10 0.25 0.09 -0.55 8.25 7.94 1x6dA20 ILE 20 HA -0.13 0.32 1.09 -0.75 4.18 4.71 1x6dA20 ILE 20 HB -0.09 0.01 0.12 -0.04 1.89 1.89 1x6dA20 ILE 20 HG12 -0.09 -0.09 -0.39 -0.04 1.49 0.88 1x6dA20 ILE 20 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.05 1x6dA20 ILE 20 HG23 -0.19 0.00 -0.13 -0.04 0.93 0.57 1x6dA20 ILE 20 HD13 -0.05 0.07 -0.06 -0.04 0.88 0.80 1x6dA20 LEU 21 H -0.16 0.31 0.22 -0.55 8.37 8.20 1x6dA20 LEU 21 HA -0.25 0.20 0.99 -0.75 4.35 4.53 1x6dA20 LEU 21 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.60 1x6dA20 LEU 21 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.59 1x6dA20 LEU 21 HG -0.03 -0.09 -0.14 -0.04 1.64 1.34 1x6dA20 LEU 21 HD13 -0.04 0.05 -0.07 -0.04 0.93 0.83 1x6dA20 LEU 21 HD23 -0.08 -0.02 -0.31 -0.04 0.89 0.44 1x6dA20 HIS 22 H -0.14 0.18 0.13 -0.55 8.41 8.04 1x6dA20 HIS 22 HA 0.01 0.24 1.00 -0.75 4.63 5.12 1x6dA20 HIS 22 HB2 0.01 -0.01 0.20 -0.04 3.26 3.42 1x6dA20 HIS 22 HB3 0.01 0.04 0.06 -0.04 3.20 3.26 1x6dA20 HIS 22 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 1x6dA20 HIS 22 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1x6dA20 LYS 23 H 0.05 1.04 0.39 -0.55 8.42 9.35 1x6dA20 LYS 23 HA 0.05 0.14 0.94 -0.75 4.32 4.69 1x6dA20 LYS 23 HB2 0.03 -0.07 0.14 -0.04 1.87 1.93 1x6dA20 LYS 23 HB3 0.03 -0.10 -0.09 -0.04 1.79 1.59 1x6dA20 LYS 23 HG2 0.03 0.10 -0.14 -0.04 1.46 1.41 1x6dA20 LYS 23 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.39 1x6dA20 LYS 23 HD2 0.03 0.19 -0.19 -0.04 1.69 1.68 1x6dA20 LYS 23 HD3 0.02 -0.09 -0.20 -0.04 1.68 1.36 1x6dA20 LYS 23 HE2 0.02 -0.12 -0.33 -0.04 2.99 2.53 1x6dA20 LYS 23 HE3 0.02 -0.00 -0.62 -0.04 2.99 2.34 1x6dA20 GLU 24 H 0.03 0.11 0.17 -0.55 8.60 8.36 1x6dA20 GLU 24 HA 0.03 0.16 0.85 -0.75 4.29 4.58 1x6dA20 GLU 24 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1x6dA20 GLU 24 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1x6dA20 GLU 24 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1x6dA20 GLU 24 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1x6dA20 GLU 25 H 0.02 0.07 0.13 -0.55 8.60 8.26 1x6dA20 GLU 25 HA 0.01 0.13 0.28 -0.75 4.29 3.96 1x6dA20 GLU 25 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 1x6dA20 GLU 25 HB3 0.01 0.03 0.01 -0.04 1.99 1.99 1x6dA20 GLU 25 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1x6dA20 GLU 25 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1x6dA20 GLY 26 H 0.01 0.43 0.23 -0.55 8.43 8.55 1x6dA20 GLY 26 HA2 0.01 0.19 0.35 -0.51 4.01 4.05 1x6dA20 GLY 26 HA3 0.01 -0.07 0.38 -0.51 4.01 3.82 1x6dA20 ALA 27 H 0.02 0.61 -0.08 -0.55 8.40 8.40 1x6dA20 ALA 27 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1x6dA20 ALA 27 HB3 0.03 -0.04 0.12 -0.04 1.41 1.47 1x6dA20 GLY 28 H 0.02 0.16 -0.04 -0.55 8.43 8.02 1x6dA20 GLY 28 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1x6dA20 GLY 28 HA3 0.04 0.17 0.67 -0.51 4.01 4.37 1x6dA20 LEU 29 H -0.04 0.11 0.16 -0.55 8.37 8.05 1x6dA20 LEU 29 HA 0.07 0.23 0.79 -0.75 4.35 4.68 1x6dA20 LEU 29 HB2 -0.06 -0.06 0.13 -0.04 1.64 1.60 1x6dA20 LEU 29 HB3 0.37 -0.03 0.04 -0.04 1.64 1.99 1x6dA20 LEU 29 HG -0.07 0.00 -0.02 -0.04 1.64 1.52 1x6dA20 LEU 29 HD13 -0.14 0.02 -0.07 -0.04 0.93 0.70 1x6dA20 LEU 29 HD23 0.06 0.04 -0.21 -0.04 0.89 0.74 1x6dA20 GLY 30 H -0.10 0.17 0.17 -0.55 8.43 8.12 1x6dA20 GLY 30 HA2 0.14 0.18 0.30 -0.51 4.01 4.12 1x6dA20 GLY 30 HA3 0.05 -0.03 0.88 -0.51 4.01 4.40 1x6dA20 PHE 31 H -0.15 0.04 0.05 -0.55 8.34 7.73 1x6dA20 PHE 31 HA -0.80 0.16 1.03 -0.75 4.62 4.25 1x6dA20 PHE 31 HB2 -0.18 0.19 0.09 -0.04 3.15 3.21 1x6dA20 PHE 31 HB3 -0.19 -0.06 -0.16 -0.04 3.06 2.60 1x6dA20 PHE 31 HD2 -0.11 0.03 -0.16 -0.04 7.28 7.00 1x6dA20 PHE 31 HE2 -0.05 0.00 -0.18 -0.04 7.38 7.11 1x6dA20 PHE 31 HZ -0.05 -0.00 -0.14 -0.04 7.32 7.09 1x6dA20 SER 32 H -0.10 0.51 0.30 -0.55 8.46 8.62 1x6dA20 SER 32 HA -0.42 0.22 0.97 -0.75 4.49 4.51 1x6dA20 SER 32 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1x6dA20 SER 32 HB3 -0.07 -0.00 0.17 -0.04 3.93 3.99 1x6dA20 LEU 33 H -0.08 0.14 0.18 -0.55 8.37 8.06 1x6dA20 LEU 33 HA 0.12 0.25 0.88 -0.75 4.35 4.85 1x6dA20 LEU 33 HB2 -0.06 -0.02 0.01 -0.04 1.64 1.54 1x6dA20 LEU 33 HB3 0.04 0.06 0.07 -0.04 1.64 1.77 1x6dA20 LEU 33 HG -0.11 -0.01 -0.08 -0.04 1.64 1.39 1x6dA20 LEU 33 HD13 0.00 0.03 -0.13 -0.04 0.93 0.78 1x6dA20 LEU 33 HD23 0.04 -0.02 -0.38 -0.04 0.89 0.49 1x6dA20 ALA 34 H 0.12 0.35 0.40 -0.55 8.40 8.73 1x6dA20 ALA 34 HA 0.32 0.14 0.95 -0.75 4.34 4.98 1x6dA20 ALA 34 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.24 1x6dA20 GLY 35 H 0.05 0.09 0.13 -0.55 8.43 8.15 1x6dA20 GLY 35 HA2 -0.07 -0.04 0.30 -0.51 4.01 3.70 1x6dA20 GLY 35 HA3 0.02 0.10 0.28 -0.51 4.01 3.91 1x6dA20 GLY 36 H 0.04 0.19 -0.08 -0.55 8.43 8.04 1x6dA20 GLY 36 HA2 0.10 0.23 0.33 -0.51 4.01 4.16 1x6dA20 GLY 36 HA3 0.11 -0.31 0.25 -0.51 4.01 3.56 1x6dA20 ALA 37 H 0.05 -0.17 0.16 -0.55 8.40 7.89 1x6dA20 ALA 37 HA 0.02 0.30 1.00 -0.75 4.34 4.91 1x6dA20 ALA 37 HB3 0.02 -0.09 -0.15 -0.04 1.41 1.15 1x6dA20 ASP 38 H 0.03 -0.12 0.17 -0.55 8.40 7.92 1x6dA20 ASP 38 HA 0.01 0.22 0.54 -0.75 4.63 4.65 1x6dA20 ASP 38 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 1x6dA20 ASP 38 HB3 0.02 -0.11 0.03 -0.04 2.70 2.60 1x6dA20 LEU 39 H 0.02 -0.21 -0.39 -0.55 8.37 7.25 1x6dA20 LEU 39 HA -0.01 0.09 0.37 -0.75 4.35 4.04 1x6dA20 LEU 39 HB2 0.01 -0.11 -0.05 -0.04 1.64 1.45 1x6dA20 LEU 39 HB3 -0.04 -0.07 0.11 -0.04 1.64 1.60 1x6dA20 LEU 39 HG -0.06 0.11 0.01 -0.04 1.64 1.66 1x6dA20 LEU 39 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 1x6dA20 LEU 39 HD23 -0.26 0.02 -0.12 -0.04 0.89 0.49 1x6dA20 GLU 40 H -0.03 0.03 0.12 -0.55 8.60 8.17 1x6dA20 GLU 40 HA -0.01 0.11 0.33 -0.75 4.29 3.96 1x6dA20 GLU 40 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.03 1x6dA20 GLU 40 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1x6dA20 GLU 40 HG2 -0.02 0.04 0.07 -0.04 2.34 2.39 1x6dA20 GLU 40 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.30 1x6dA20 ASN 41 H -0.01 -0.19 -0.44 -0.55 8.53 7.34 1x6dA20 ASN 41 HA -0.00 0.23 0.86 -0.75 4.76 5.10 1x6dA20 ASN 41 HB2 0.01 0.03 0.01 -0.04 2.88 2.88 1x6dA20 ASN 41 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.72 1x6dA20 ASN 41 HD21 -0.02 0.06 -0.08 -0.04 7.03 6.94 1x6dA20 ASN 41 HD22 -0.03 -0.14 -0.01 -0.04 7.74 7.52 1x6dA20 LYS 42 H 0.01 -0.05 0.16 -0.55 8.42 7.99 1x6dA20 LYS 42 HA 0.01 0.29 1.16 -0.75 4.32 5.03 1x6dA20 LYS 42 HB2 0.01 0.08 0.00 -0.04 1.87 1.92 1x6dA20 LYS 42 HB3 0.01 -0.08 0.13 -0.04 1.79 1.80 1x6dA20 LYS 42 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1x6dA20 LYS 42 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 1x6dA20 LYS 42 HD2 0.01 -0.15 0.16 -0.04 1.69 1.67 1x6dA20 LYS 42 HD3 0.01 0.39 0.28 -0.04 1.68 2.31 1x6dA20 LYS 42 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1x6dA20 LYS 42 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1x6dA20 VAL 43 H 0.01 -0.05 0.17 -0.55 8.24 7.82 1x6dA20 VAL 43 HA 0.02 0.09 0.77 -0.75 4.13 4.25 1x6dA20 VAL 43 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1x6dA20 VAL 43 HG13 0.01 -0.03 0.10 -0.04 0.97 1.01 1x6dA20 VAL 43 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1x6dA20 ILE 44 H 0.03 0.10 0.17 -0.55 8.25 8.00 1x6dA20 ILE 44 HA 0.06 0.18 0.33 -0.75 4.18 3.99 1x6dA20 ILE 44 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 1x6dA20 ILE 44 HG12 0.04 -0.10 -0.07 -0.04 1.49 1.32 1x6dA20 ILE 44 HG13 0.08 0.23 -0.21 -0.04 1.21 1.27 1x6dA20 ILE 44 HG23 0.07 -0.08 -0.05 -0.04 0.93 0.83 1x6dA20 ILE 44 HD13 0.04 0.03 -0.13 -0.04 0.88 0.78 1x6dA20 THR 45 H 0.07 0.29 0.30 -0.55 8.28 8.39 1x6dA20 THR 45 HA 0.04 0.03 0.77 -0.75 4.39 4.47 1x6dA20 THR 45 HB 0.02 0.10 -0.03 -0.04 4.32 4.37 1x6dA20 THR 45 HG23 0.01 0.09 -0.20 -0.04 1.22 1.09 1x6dA20 VAL 46 H 0.04 0.45 -0.08 -0.55 8.24 8.11 1x6dA20 VAL 46 HA 0.19 0.22 0.54 -0.75 4.13 4.33 1x6dA20 VAL 46 HB 0.02 0.01 -0.06 -0.04 2.12 2.05 1x6dA20 VAL 46 HG13 0.08 0.01 -0.47 -0.04 0.97 0.55 1x6dA20 VAL 46 HG23 -0.06 -0.00 -0.27 -0.04 0.95 0.58 1x6dA20 HIS 47 H 0.22 0.28 -0.05 -0.55 8.41 8.32 1x6dA20 HIS 47 HA 0.07 0.02 0.24 -0.75 4.63 4.20 1x6dA20 HIS 47 HB2 0.10 0.07 -0.45 -0.04 3.26 2.94 1x6dA20 HIS 47 HB3 0.08 -0.09 -0.14 -0.04 3.20 3.02 1x6dA20 HIS 47 HD2 0.07 0.03 -0.25 -0.04 6.97 6.78 1x6dA20 HIS 47 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 1x6dA20 ARG 48 H 0.16 0.17 -0.04 -0.55 8.46 8.20 1x6dA20 ARG 48 HA 0.13 0.21 0.58 -0.75 4.34 4.51 1x6dA20 ARG 48 HB2 0.04 -0.06 -0.22 -0.04 1.90 1.62 1x6dA20 ARG 48 HB3 0.16 -0.01 -0.17 -0.04 1.80 1.75 1x6dA20 ARG 48 HG2 0.11 -0.00 -0.05 -0.04 1.67 1.69 1x6dA20 ARG 48 HG3 0.12 0.04 0.13 -0.04 1.67 1.92 1x6dA20 ARG 48 HD2 0.30 0.30 -0.03 -0.04 3.22 3.75 1x6dA20 ARG 48 HD3 0.12 -0.11 -0.20 -0.04 3.22 2.98 1x6dA20 VAL 49 H 0.09 0.26 0.01 -0.55 8.24 8.05 1x6dA20 VAL 49 HA -0.04 0.06 0.98 -0.75 4.13 4.37 1x6dA20 VAL 49 HB 0.04 0.03 0.12 -0.04 2.12 2.26 1x6dA20 VAL 49 HG13 -0.00 0.05 -0.26 -0.04 0.97 0.72 1x6dA20 VAL 49 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 1x6dA20 PHE 50 H -0.21 0.27 0.17 -0.55 8.34 8.02 1x6dA20 PHE 50 HA 0.02 0.01 0.30 -0.75 4.62 4.19 1x6dA20 PHE 50 HB2 0.04 -0.02 -0.03 -0.04 3.15 3.10 1x6dA20 PHE 50 HB3 0.01 -0.06 0.02 -0.04 3.06 3.00 1x6dA20 PHE 50 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1x6dA20 PHE 50 HE2 -0.05 -0.02 -0.12 -0.04 7.38 7.15 1x6dA20 PHE 50 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.05 1x6dA20 PRO 51 HA 0.08 0.18 0.56 -0.51 4.44 4.75 1x6dA20 PRO 51 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 1x6dA20 PRO 51 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1x6dA20 PRO 51 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1x6dA20 PRO 51 HG3 0.03 0.04 0.07 -0.04 2.03 2.14 1x6dA20 PRO 51 HD2 0.07 0.06 0.20 -0.04 3.68 3.96 1x6dA20 PRO 51 HD3 0.11 0.10 0.18 -0.04 3.65 4.00 1x6dA20 ASN 52 H 0.12 0.10 -0.20 -0.55 8.53 8.00 1x6dA20 ASN 52 HA 0.06 0.26 0.97 -0.75 4.76 5.30 1x6dA20 ASN 52 HB2 0.04 -0.05 0.10 -0.04 2.88 2.92 1x6dA20 ASN 52 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 1x6dA20 ASN 52 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.88 1x6dA20 ASN 52 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 1x6dA20 GLY 53 H 0.07 0.36 -0.06 -0.55 8.43 8.26 1x6dA20 GLY 53 HA2 0.09 0.19 0.45 -0.51 4.01 4.23 1x6dA20 GLY 53 HA3 0.11 -0.06 0.30 -0.51 4.01 3.86 1x6dA20 LEU 54 H 0.06 0.58 0.28 -0.55 8.37 8.74 1x6dA20 LEU 54 HA 0.03 0.19 0.82 -0.75 4.35 4.64 1x6dA20 LEU 54 HB2 0.03 -0.00 0.18 -0.04 1.64 1.80 1x6dA20 LEU 54 HB3 0.01 -0.02 0.05 -0.04 1.64 1.65 1x6dA20 LEU 54 HG 0.05 -0.10 -0.07 -0.04 1.64 1.48 1x6dA20 LEU 54 HD13 0.04 -0.00 0.06 -0.04 0.93 0.98 1x6dA20 LEU 54 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1x6dA20 ALA 55 H 0.05 0.41 0.13 -0.55 8.40 8.44 1x6dA20 ALA 55 HA -0.08 -0.04 0.30 -0.75 4.34 3.77 1x6dA20 ALA 55 HB3 -0.10 0.05 -0.08 -0.04 1.41 1.24 1x6dA20 SER 56 H 0.02 -0.04 -0.83 -0.55 8.46 7.06 1x6dA20 SER 56 HA 0.00 0.11 0.39 -0.75 4.49 4.24 1x6dA20 SER 56 HB2 0.05 -0.07 -0.17 -0.04 3.95 3.72 1x6dA20 SER 56 HB3 0.04 0.07 -0.16 -0.04 3.93 3.83 1x6dA20 GLN 57 H 0.02 0.08 -0.19 -0.55 8.47 7.84 1x6dA20 GLN 57 HA 0.02 0.04 0.36 -0.75 4.36 4.02 1x6dA20 GLN 57 HB2 0.02 -0.04 0.34 -0.04 2.15 2.43 1x6dA20 GLN 57 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1x6dA20 GLN 57 HG2 0.02 -0.02 0.10 -0.04 2.40 2.46 1x6dA20 GLN 57 HG3 0.03 0.22 0.19 -0.04 2.39 2.78 1x6dA20 GLN 57 HE21 0.02 0.04 0.04 -0.04 6.97 7.02 1x6dA20 GLN 57 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1x6dA20 GLU 58 H -0.00 0.55 -0.16 -0.55 8.60 8.44 1x6dA20 GLU 58 HA 0.00 0.08 0.43 -0.75 4.29 4.05 1x6dA20 GLU 58 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 1x6dA20 GLU 58 HB3 -0.03 -0.24 0.06 -0.04 1.99 1.74 1x6dA20 GLU 58 HG2 -0.00 -0.08 -0.03 -0.04 2.34 2.19 1x6dA20 GLU 58 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 1x6dA20 GLY 59 H -0.03 0.42 -0.10 -0.55 8.43 8.17 1x6dA20 GLY 59 HA2 -0.02 0.07 0.21 -0.51 4.01 3.76 1x6dA20 GLY 59 HA3 -0.02 0.18 0.62 -0.51 4.01 4.28 1x6dA20 THR 60 H -0.04 -0.03 -0.15 -0.55 8.28 7.51 1x6dA20 THR 60 HA -0.03 0.17 0.46 -0.75 4.39 4.23 1x6dA20 THR 60 HB -0.03 -0.11 0.04 -0.04 4.32 4.18 1x6dA20 THR 60 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 1x6dA20 ILE 61 H -0.13 0.07 -0.07 -0.55 8.25 7.58 1x6dA20 ILE 61 HA -0.16 0.17 0.71 -0.75 4.18 4.15 1x6dA20 ILE 61 HB -0.47 -0.07 0.06 -0.04 1.89 1.37 1x6dA20 ILE 61 HG12 -0.25 0.08 -0.19 -0.04 1.49 1.08 1x6dA20 ILE 61 HG13 -0.20 -0.08 -0.10 -0.04 1.21 0.79 1x6dA20 ILE 61 HG23 -0.71 -0.00 -0.23 -0.04 0.93 -0.04 1x6dA20 ILE 61 HD13 -0.56 -0.02 -0.09 -0.04 0.88 0.17 1x6dA20 GLN 62 H -0.07 0.28 0.01 -0.55 8.47 8.14 1x6dA20 GLN 62 HA -0.04 0.17 0.81 -0.75 4.36 4.55 1x6dA20 GLN 62 HB2 -0.03 0.02 -0.01 -0.04 2.15 2.09 1x6dA20 GLN 62 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 1x6dA20 GLN 62 HG2 -0.02 -0.02 -0.09 -0.04 2.40 2.23 1x6dA20 GLN 62 HG3 -0.04 -0.02 -0.52 -0.04 2.39 1.77 1x6dA20 GLN 62 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.91 1x6dA20 GLN 62 HE22 -0.03 -0.08 0.02 -0.04 7.69 7.55 1x6dA20 LYS 63 H 0.01 0.12 0.02 -0.55 8.42 8.02 1x6dA20 LYS 63 HA 0.05 0.11 0.22 -0.75 4.32 3.95 1x6dA20 LYS 63 HB2 0.09 0.17 -0.17 -0.04 1.87 1.91 1x6dA20 LYS 63 HB3 0.05 -0.12 0.08 -0.04 1.79 1.76 1x6dA20 LYS 63 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 1x6dA20 LYS 63 HG3 0.05 0.07 -0.23 -0.04 1.46 1.31 1x6dA20 LYS 63 HD2 0.07 0.03 0.01 -0.04 1.69 1.75 1x6dA20 LYS 63 HD3 0.07 -0.10 0.05 -0.04 1.68 1.66 1x6dA20 LYS 63 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1x6dA20 LYS 63 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1x6dA20 GLY 64 H 0.04 0.47 0.21 -0.55 8.43 8.60 1x6dA20 GLY 64 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 1x6dA20 GLY 64 HA3 0.01 0.14 0.73 -0.51 4.01 4.39 1x6dA20 ASN 65 H -0.00 0.57 -0.26 -0.55 8.53 8.28 1x6dA20 ASN 65 HA -0.01 0.08 0.32 -0.75 4.76 4.40 1x6dA20 ASN 65 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 1x6dA20 ASN 65 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 1x6dA20 ASN 65 HD21 -0.02 -0.06 0.16 -0.04 7.03 7.08 1x6dA20 ASN 65 HD22 -0.02 0.08 0.09 -0.04 7.74 7.85 1x6dA20 GLU 66 H -0.01 0.16 0.22 -0.55 8.60 8.43 1x6dA20 GLU 66 HA 0.01 0.25 1.03 -0.75 4.29 4.83 1x6dA20 GLU 66 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 1x6dA20 GLU 66 HB3 -0.00 -0.11 0.18 -0.04 1.99 2.02 1x6dA20 GLU 66 HG2 0.00 -0.11 -0.19 -0.04 2.34 2.00 1x6dA20 GLU 66 HG3 0.01 0.18 -0.22 -0.04 2.34 2.26 1x6dA20 VAL 67 H 0.02 0.65 0.23 -0.55 8.24 8.59 1x6dA20 VAL 67 HA 0.00 0.13 0.83 -0.75 4.13 4.34 1x6dA20 VAL 67 HB 0.05 0.05 -0.22 -0.04 2.12 1.96 1x6dA20 VAL 67 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 1x6dA20 VAL 67 HG23 0.06 -0.03 -0.41 -0.04 0.95 0.52 1x6dA20 LEU 68 H 0.00 0.63 0.35 -0.55 8.37 8.81 1x6dA20 LEU 68 HA 0.01 0.12 0.71 -0.75 4.35 4.43 1x6dA20 LEU 68 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.69 1x6dA20 LEU 68 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 1x6dA20 LEU 68 HG 0.00 0.08 0.01 -0.04 1.64 1.69 1x6dA20 LEU 68 HD13 -0.00 -0.06 -0.23 -0.04 0.93 0.59 1x6dA20 LEU 68 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1x6dA20 SER 69 H 0.01 0.16 0.26 -0.55 8.46 8.34 1x6dA20 SER 69 HA 0.01 0.25 0.72 -0.75 4.49 4.72 1x6dA20 SER 69 HB2 0.00 0.05 -0.80 -0.04 3.95 3.17 1x6dA20 SER 69 HB3 0.00 -0.00 -0.39 -0.04 3.93 3.50 1x6dA20 ILE 70 H 0.01 0.62 0.20 -0.55 8.25 8.54 1x6dA20 ILE 70 HA 0.04 0.22 0.94 -0.75 4.18 4.63 1x6dA20 ILE 70 HB 0.04 -0.02 -0.15 -0.04 1.89 1.72 1x6dA20 ILE 70 HG12 0.16 -0.01 -0.02 -0.04 1.49 1.58 1x6dA20 ILE 70 HG13 0.12 0.10 0.03 -0.04 1.21 1.42 1x6dA20 ILE 70 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1x6dA20 ILE 70 HD13 0.17 -0.00 -0.15 -0.04 0.88 0.86 1x6dA20 ASN 71 H 0.02 0.79 0.36 -0.55 8.53 9.15 1x6dA20 ASN 71 HA 0.01 -0.11 0.50 -0.75 4.76 4.40 1x6dA20 ASN 71 HB2 0.01 -0.01 -0.29 -0.04 2.88 2.55 1x6dA20 ASN 71 HB3 0.00 0.04 0.30 -0.04 2.79 3.09 1x6dA20 ASN 71 HD21 0.00 0.03 0.10 -0.04 7.03 7.12 1x6dA20 ASN 71 HD22 0.00 -0.02 0.09 -0.04 7.74 7.77 1x6dA20 GLY 72 H 0.00 0.03 -0.53 -0.55 8.43 7.38 1x6dA20 GLY 72 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.62 1x6dA20 GLY 72 HA3 -0.00 0.23 0.73 -0.51 4.01 4.46 1x6dA20 LYS 73 H 0.00 0.28 -0.27 -0.55 8.42 7.88 1x6dA20 LYS 73 HA -0.00 0.16 0.91 -0.75 4.32 4.63 1x6dA20 LYS 73 HB2 -0.00 0.03 0.01 -0.04 1.87 1.86 1x6dA20 LYS 73 HB3 -0.00 0.14 0.15 -0.04 1.79 2.04 1x6dA20 LYS 73 HG2 -0.00 -0.02 -0.27 -0.04 1.46 1.14 1x6dA20 LYS 73 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.44 1x6dA20 LYS 73 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1x6dA20 LYS 73 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1x6dA20 LYS 73 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1x6dA20 LYS 73 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.93 1x6dA20 SER 74 H -0.00 0.17 0.13 -0.55 8.46 8.21 1x6dA20 SER 74 HA 0.00 0.13 0.58 -0.75 4.49 4.45 1x6dA20 SER 74 HB2 0.00 -0.01 -0.08 -0.04 3.95 3.82 1x6dA20 SER 74 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 1x6dA20 LEU 75 H 0.01 0.45 0.28 -0.55 8.37 8.56 1x6dA20 LEU 75 HA 0.00 0.05 0.79 -0.75 4.35 4.44 1x6dA20 LEU 75 HB2 0.01 0.07 0.29 -0.04 1.64 1.97 1x6dA20 LEU 75 HB3 0.01 -0.10 0.16 -0.04 1.64 1.67 1x6dA20 LEU 75 HG 0.01 0.24 0.11 -0.04 1.64 1.96 1x6dA20 LEU 75 HD13 0.02 -0.03 0.08 -0.04 0.93 0.96 1x6dA20 LEU 75 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1x6dA20 LYS 76 H 0.00 0.24 0.17 -0.55 8.42 8.27 1x6dA20 LYS 76 HA 0.00 0.20 0.61 -0.75 4.32 4.37 1x6dA20 LYS 76 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 1x6dA20 LYS 76 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1x6dA20 LYS 76 HG2 -0.00 -0.10 -0.08 -0.04 1.46 1.24 1x6dA20 LYS 76 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 1x6dA20 LYS 76 HD2 -0.00 0.12 0.05 -0.04 1.69 1.81 1x6dA20 LYS 76 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.68 1x6dA20 LYS 76 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1x6dA20 LYS 76 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1x6dA20 GLY 77 H 0.01 -0.11 -0.51 -0.55 8.43 7.27 1x6dA20 GLY 77 HA2 0.01 0.14 0.22 -0.51 4.01 3.87 1x6dA20 GLY 77 HA3 0.01 0.22 0.85 -0.51 4.01 4.57 1x6dA20 THR 78 H 0.01 -0.11 0.06 -0.55 8.28 7.69 1x6dA20 THR 78 HA -0.01 0.02 0.40 -0.75 4.39 4.06 1x6dA20 THR 78 HB -0.00 0.09 -0.08 -0.04 4.32 4.29 1x6dA20 THR 78 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 1x6dA20 THR 79 H 0.00 0.07 0.19 -0.55 8.28 8.00 1x6dA20 THR 79 HA 0.05 -0.08 0.64 -0.75 4.39 4.25 1x6dA20 THR 79 HB 0.08 -0.09 0.25 -0.04 4.32 4.52 1x6dA20 THR 79 HG23 0.02 0.06 0.13 -0.04 1.22 1.40 1x6dA20 HIS 80 H 0.17 0.14 0.18 -0.55 8.41 8.36 1x6dA20 HIS 80 HA 0.04 0.35 0.43 -0.75 4.63 4.70 1x6dA20 HIS 80 HB2 0.04 -0.05 0.01 -0.04 3.26 3.22 1x6dA20 HIS 80 HB3 0.06 -0.01 0.06 -0.04 3.20 3.26 1x6dA20 HIS 80 HD2 0.05 0.00 -0.07 -0.04 6.97 6.91 1x6dA20 HIS 80 HE1 0.12 -0.03 -0.02 -0.04 7.75 7.78 1x6dA20 HIS 81 H 0.19 0.05 -0.06 -0.55 8.41 8.04 1x6dA20 HIS 81 HA -0.04 0.19 0.56 -0.75 4.63 4.58 1x6dA20 HIS 81 HB2 0.03 0.09 0.08 -0.04 3.26 3.42 1x6dA20 HIS 81 HB3 0.02 -0.07 0.14 -0.04 3.20 3.26 1x6dA20 HIS 81 HD2 0.01 0.02 -0.00 -0.04 6.97 6.96 1x6dA20 HIS 81 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.69 1x6dA20 ASP 82 H -0.06 0.04 -0.06 -0.55 8.40 7.78 1x6dA20 ASP 82 HA -0.27 0.10 0.30 -0.75 4.63 4.02 1x6dA20 ASP 82 HB2 -0.05 -0.22 0.12 -0.04 2.71 2.52 1x6dA20 ASP 82 HB3 -0.07 0.10 0.05 -0.04 2.70 2.73 1x6dA20 ALA 83 H -0.02 0.13 -1.08 -0.55 8.40 6.88 1x6dA20 ALA 83 HA -0.03 0.07 0.55 -0.75 4.34 4.17 1x6dA20 ALA 83 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1x6dA20 LEU 84 H -0.08 0.59 0.09 -0.55 8.37 8.43 1x6dA20 LEU 84 HA -0.10 -0.02 0.40 -0.75 4.35 3.88 1x6dA20 LEU 84 HB2 -0.01 -0.01 0.30 -0.04 1.64 1.88 1x6dA20 LEU 84 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.59 1x6dA20 LEU 84 HG -0.16 -0.03 0.07 -0.04 1.64 1.48 1x6dA20 LEU 84 HD13 -0.35 -0.02 0.06 -0.04 0.93 0.59 1x6dA20 LEU 84 HD23 -0.44 -0.08 -0.07 -0.04 0.89 0.26 1x6dA20 ALA 85 H 0.04 0.73 -0.15 -0.55 8.40 8.48 1x6dA20 ALA 85 HA 0.02 0.06 0.40 -0.75 4.34 4.06 1x6dA20 ALA 85 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1x6dA20 ILE 86 H -0.04 0.40 -0.18 -0.55 8.25 7.89 1x6dA20 ILE 86 HA -0.02 -0.01 0.38 -0.75 4.18 3.78 1x6dA20 ILE 86 HB -0.03 0.21 0.34 -0.04 1.89 2.36 1x6dA20 ILE 86 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.49 1x6dA20 ILE 86 HG13 -0.03 -0.07 0.11 -0.04 1.21 1.18 1x6dA20 ILE 86 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 1x6dA20 ILE 86 HD13 -0.04 -0.04 0.09 -0.04 0.88 0.85 1x6dA20 LEU 87 H -0.05 0.73 -0.37 -0.55 8.37 8.14 1x6dA20 LEU 87 HA -0.06 -0.02 0.41 -0.75 4.35 3.93 1x6dA20 LEU 87 HB2 -0.10 -0.07 0.01 -0.04 1.64 1.44 1x6dA20 LEU 87 HB3 -0.10 0.16 0.15 -0.04 1.64 1.81 1x6dA20 LEU 87 HG -0.31 -0.11 -0.02 -0.04 1.64 1.16 1x6dA20 LEU 87 HD13 -0.14 0.04 -0.13 -0.04 0.93 0.66 1x6dA20 LEU 87 HD23 -0.32 -0.03 -0.00 -0.04 0.89 0.50 1x6dA20 ARG 88 H -0.04 0.48 -0.13 -0.55 8.46 8.22 1x6dA20 ARG 88 HA -0.04 0.00 0.48 -0.75 4.34 4.02 1x6dA20 ARG 88 HB2 -0.02 -0.07 0.12 -0.04 1.90 1.89 1x6dA20 ARG 88 HB3 -0.02 0.06 0.25 -0.04 1.80 2.05 1x6dA20 ARG 88 HG2 -0.01 0.16 -0.10 -0.04 1.67 1.68 1x6dA20 ARG 88 HG3 -0.01 -0.06 -0.28 -0.04 1.67 1.28 1x6dA20 ARG 88 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1x6dA20 ARG 88 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 1x6dA20 GLN 89 H -0.02 0.46 -0.20 -0.55 8.47 8.16 1x6dA20 GLN 89 HA -0.01 0.09 0.61 -0.75 4.36 4.29 1x6dA20 GLN 89 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 1x6dA20 GLN 89 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.01 1x6dA20 GLN 89 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 1x6dA20 GLN 89 HG3 -0.01 -0.02 -0.14 -0.04 2.39 2.18 1x6dA20 GLN 89 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1x6dA20 GLN 89 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1x6dA20 ALA 90 H -0.02 0.44 -0.15 -0.55 8.40 8.12 1x6dA20 ALA 90 HA -0.00 0.06 0.49 -0.75 4.34 4.13 1x6dA20 ALA 90 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1x6dA20 ARG 91 H -0.02 0.17 -0.91 -0.55 8.46 7.15 1x6dA20 ARG 91 HA -0.00 0.11 0.63 -0.75 4.34 4.33 1x6dA20 ARG 91 HB2 -0.02 0.27 0.06 -0.04 1.90 2.18 1x6dA20 ARG 91 HB3 -0.01 -0.12 0.06 -0.04 1.80 1.69 1x6dA20 ARG 91 HG2 -0.05 -0.29 0.01 -0.04 1.67 1.31 1x6dA20 ARG 91 HG3 -0.06 0.12 -0.10 -0.04 1.67 1.59 1x6dA20 ARG 91 HD2 -0.09 0.14 -0.14 -0.04 3.22 3.08 1x6dA20 ARG 91 HD3 -0.04 0.06 0.06 -0.04 3.22 3.26 1x6dA20 GLU 92 H -0.00 0.34 -0.29 -0.55 8.60 8.10 1x6dA20 GLU 92 HA 0.00 -0.02 0.47 -0.75 4.29 3.98 1x6dA20 GLU 92 HB2 0.00 0.10 0.17 -0.04 2.09 2.32 1x6dA20 GLU 92 HB3 0.00 -0.11 0.09 -0.04 1.99 1.93 1x6dA20 GLU 92 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.35 1x6dA20 GLU 92 HG3 -0.01 0.02 0.31 -0.04 2.34 2.62 1x6dA20 PRO 93 HA 0.01 0.06 0.50 -0.51 4.44 4.50 1x6dA20 PRO 93 HB2 0.01 -0.09 0.14 -0.04 2.28 2.31 1x6dA20 PRO 93 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 1x6dA20 PRO 93 HG2 0.01 0.27 0.05 -0.04 2.03 2.32 1x6dA20 PRO 93 HG3 0.00 -0.02 0.09 -0.04 2.03 2.06 1x6dA20 PRO 93 HD2 0.00 0.06 -0.88 -0.04 3.68 2.82 1x6dA20 PRO 93 HD3 0.00 0.24 0.13 -0.04 3.65 3.98 1x6dA20 ARG 94 H 0.02 0.08 0.15 -0.55 8.46 8.16 1x6dA20 ARG 94 HA 0.03 0.19 0.39 -0.75 4.34 4.19 1x6dA20 ARG 94 HB2 0.03 -0.09 0.12 -0.04 1.90 1.92 1x6dA20 ARG 94 HB3 0.05 0.08 0.12 -0.04 1.80 2.01 1x6dA20 ARG 94 HG2 0.03 0.02 0.17 -0.04 1.67 1.84 1x6dA20 ARG 94 HG3 0.02 -0.11 -0.26 -0.04 1.67 1.27 1x6dA20 ARG 94 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 1x6dA20 ARG 94 HD3 0.02 0.00 0.05 -0.04 3.22 3.24 1x6dA20 GLN 95 H 0.02 0.06 -0.03 -0.55 8.47 7.97 1x6dA20 GLN 95 HA -0.00 0.48 1.13 -0.75 4.36 5.22 1x6dA20 GLN 95 HB2 0.06 -0.04 -0.09 -0.04 2.15 2.04 1x6dA20 GLN 95 HB3 0.02 -0.05 0.01 -0.04 2.02 1.95 1x6dA20 GLN 95 HG2 -0.06 0.01 0.05 -0.04 2.40 2.36 1x6dA20 GLN 95 HG3 -0.09 0.09 -0.09 -0.04 2.39 2.25 1x6dA20 GLN 95 HE21 -0.00 -0.01 -0.20 -0.04 6.97 6.71 1x6dA20 GLN 95 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 1x6dA20 ALA 96 H -0.04 0.26 0.29 -0.55 8.40 8.38 1x6dA20 ALA 96 HA 0.01 0.23 1.01 -0.75 4.34 4.83 1x6dA20 ALA 96 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1x6dA20 VAL 97 H 0.01 0.11 0.20 -0.55 8.24 8.01 1x6dA20 VAL 97 HA -0.03 0.46 1.09 -0.75 4.13 4.89 1x6dA20 VAL 97 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1x6dA20 VAL 97 HG13 -0.02 -0.03 -0.25 -0.04 0.97 0.63 1x6dA20 VAL 97 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.77 1x6dA20 ILE 98 H -0.04 0.43 0.25 -0.55 8.25 8.34 1x6dA20 ILE 98 HA -0.00 0.27 1.02 -0.75 4.18 4.71 1x6dA20 ILE 98 HB -0.09 0.00 0.03 -0.04 1.89 1.79 1x6dA20 ILE 98 HG12 0.15 0.04 -0.10 -0.04 1.49 1.54 1x6dA20 ILE 98 HG13 0.07 -0.04 -0.38 -0.04 1.21 0.81 1x6dA20 ILE 98 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.80 1x6dA20 ILE 98 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 1x6dA20 VAL 99 H -0.01 0.29 0.20 -0.55 8.24 8.17 1x6dA20 VAL 99 HA -0.03 0.26 1.01 -0.75 4.13 4.62 1x6dA20 VAL 99 HB -0.01 -0.11 0.13 -0.04 2.12 2.09 1x6dA20 VAL 99 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.80 1x6dA20 VAL 99 HG23 -0.02 0.02 -0.29 -0.04 0.95 0.62 1x6dA20 THR 100 H -0.01 0.42 0.22 -0.55 8.28 8.36 1x6dA20 THR 100 HA -0.01 0.22 1.03 -0.75 4.39 4.87 1x6dA20 THR 100 HB -0.03 0.01 0.17 -0.04 4.32 4.44 1x6dA20 THR 100 HG23 -0.06 -0.07 -0.40 -0.04 1.22 0.65 1x6dA20 ARG 101 H -0.00 0.14 0.25 -0.55 8.46 8.30 1x6dA20 ARG 101 HA 0.01 0.23 0.96 -0.75 4.34 4.79 1x6dA20 ARG 101 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.87 1x6dA20 ARG 101 HB3 0.00 0.07 0.09 -0.04 1.80 1.92 1x6dA20 ARG 101 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 1x6dA20 ARG 101 HG3 0.00 -0.03 -0.16 -0.04 1.67 1.45 1x6dA20 ARG 101 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.07 1x6dA20 ARG 101 HD3 0.00 -0.00 0.03 -0.04 3.22 3.20 1x6dA20 LYS 102 H 0.00 0.30 0.21 -0.55 8.42 8.38 1x6dA20 LYS 102 HA -0.02 0.12 0.60 -0.75 4.32 4.28 1x6dA20 LYS 102 HB2 -0.01 -0.00 0.19 -0.04 1.87 2.01 1x6dA20 LYS 102 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 1x6dA20 LYS 102 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1x6dA20 LYS 102 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1x6dA20 LYS 102 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1x6dA20 LYS 102 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 1x6dA20 LYS 102 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 1x6dA20 LYS 102 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1x6dA20 LEU 103 H -0.01 0.28 0.28 -0.55 8.37 8.37 1x6dA20 LEU 103 HA -0.01 0.12 0.95 -0.75 4.35 4.66 1x6dA20 LEU 103 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.63 1x6dA20 LEU 103 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1x6dA20 LEU 103 HG -0.01 0.23 -0.12 -0.04 1.64 1.70 1x6dA20 LEU 103 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.87 1x6dA20 LEU 103 HD23 -0.00 0.01 -0.38 -0.04 0.89 0.47 1x6dA20 THR 104 H -0.01 0.06 0.11 -0.55 8.28 7.89 1x6dA20 THR 104 HA -0.01 0.15 0.59 -0.75 4.39 4.37 1x6dA20 THR 104 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 1x6dA20 THR 104 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.09 1x6dA20 PRO 105 HA -0.00 0.07 0.54 -0.51 4.44 4.54 1x6dA20 PRO 105 HB2 -0.00 0.14 0.01 -0.04 2.28 2.39 1x6dA20 PRO 105 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1x6dA20 PRO 105 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1x6dA20 PRO 105 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1x6dA20 PRO 105 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 1x6dA20 PRO 105 HD3 -0.01 0.13 0.22 -0.04 3.65 3.95 1x6dA20 GLU 106 H 0.00 0.10 0.14 -0.55 8.60 8.29 1x6dA20 GLU 106 HA -0.00 0.08 0.45 -0.75 4.29 4.07 1x6dA20 GLU 106 HB2 0.00 -0.12 0.07 -0.04 2.09 2.01 1x6dA20 GLU 106 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 1x6dA20 GLU 106 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1x6dA20 GLU 106 HG3 0.00 0.08 -0.35 -0.04 2.34 2.03 1x6dA20 ALA 107 H 0.00 -0.05 0.14 -0.55 8.40 7.95 1x6dA20 ALA 107 HA 0.00 0.26 0.91 -0.75 4.34 4.76 1x6dA20 ALA 107 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1x6dA20 MET 108 H 0.00 -0.04 0.12 -0.55 8.47 8.00 1x6dA20 MET 108 HA 0.00 0.01 0.42 -0.75 4.52 4.19 1x6dA20 MET 108 HB2 0.00 -0.11 -0.23 -0.04 2.15 1.78 1x6dA20 MET 108 HB3 0.00 0.19 0.15 -0.04 2.03 2.34 1x6dA20 MET 108 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 1x6dA20 MET 108 HG3 0.00 0.13 -0.09 -0.04 2.56 2.57 1x6dA20 MET 108 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1x6dA20 PRO 109 HA 0.00 0.16 0.49 -0.51 4.44 4.57 1x6dA20 PRO 109 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1x6dA20 PRO 109 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1x6dA20 PRO 109 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1x6dA20 PRO 109 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1x6dA20 PRO 109 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1x6dA20 PRO 109 HD3 -0.00 -0.01 0.18 -0.04 3.65 3.78 1x6dA20 ASP 110 H 0.00 0.26 0.07 -0.55 8.40 8.19 1x6dA20 ASP 110 HA 0.00 0.01 0.62 -0.75 4.63 4.51 1x6dA20 ASP 110 HB2 0.00 0.05 -0.09 -0.04 2.71 2.63 1x6dA20 ASP 110 HB3 0.00 0.28 -0.01 -0.04 2.70 2.94 1x6dA20 LEU 111 H 0.00 0.10 0.10 -0.55 8.37 8.02 1x6dA20 LEU 111 HA 0.00 0.03 0.36 -0.75 4.35 4.00 1x6dA20 LEU 111 HB2 0.00 -0.07 0.15 -0.04 1.64 1.68 1x6dA20 LEU 111 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 1x6dA20 LEU 111 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 1x6dA20 LEU 111 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 1x6dA20 LEU 111 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1x6dA20 ASN 112 H 0.00 -0.01 -0.07 -0.55 8.53 7.91 1x6dA20 ASN 112 HA 0.00 0.15 0.64 -0.75 4.76 4.79 1x6dA20 ASN 112 HB2 0.00 -0.07 0.06 -0.04 2.88 2.83 1x6dA20 ASN 112 HB3 0.00 0.02 -0.16 -0.04 2.79 2.61 1x6dA20 ASN 112 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1x6dA20 ASN 112 HD22 0.00 0.01 -0.02 -0.04 7.74 7.68 1x6dA20 SER 113 H 0.00 0.18 0.12 -0.55 8.46 8.21 1x6dA20 SER 113 HA 0.00 0.17 0.94 -0.75 4.49 4.86 1x6dA20 SER 113 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 1x6dA20 SER 113 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1x6dA20 SER 114 H 0.00 0.14 0.09 -0.55 8.46 8.14 1x6dA20 SER 114 HA 0.00 0.01 0.46 -0.75 4.49 4.21 1x6dA20 SER 114 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1x6dA20 SER 114 HB3 0.01 -0.04 0.09 -0.04 3.93 3.94 1x6dA20 GLY 115 H 0.00 0.09 0.18 -0.55 8.43 8.15 1x6dA20 GLY 115 HA2 0.00 0.19 0.84 -0.51 4.01 4.53 1x6dA20 GLY 115 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1x6dA20 PRO 116 HA 0.00 0.11 0.56 -0.51 4.44 4.60 1x6dA20 PRO 116 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1x6dA20 PRO 116 HB3 0.00 0.04 0.09 -0.04 2.02 2.10 1x6dA20 PRO 116 HG2 0.00 0.01 0.06 -0.04 2.03 2.07 1x6dA20 PRO 116 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1x6dA20 PRO 116 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1x6dA20 PRO 116 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1x6dA20 SER 117 H 0.00 0.29 0.21 -0.55 8.46 8.42 1x6dA20 SER 117 HA 0.00 0.08 0.71 -0.75 4.49 4.53 1x6dA20 SER 117 HB2 0.00 0.03 -0.23 -0.04 3.95 3.71 1x6dA20 SER 117 HB3 0.00 0.10 -0.01 -0.04 3.93 3.99 1x6dA20 SER 118 H 0.00 0.06 0.12 -0.55 8.46 8.10 1x6dA20 SER 118 HA 0.00 0.07 0.32 -0.75 4.49 4.12 1x6dA20 SER 118 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1x6dA20 SER 118 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1x6dA20 GLY 119 H 0.00 0.05 0.08 -0.55 8.43 8.02 1x6dA20 GLY 119 HA2 0.00 0.02 0.17 -0.51 4.01 3.70 1x6dA20 GLY 119 HA3 0.00 0.28 0.71 -0.51 4.01 4.49