============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 18 1.040 -9.695 5.063 -6.168 -99.200 -91.000 TRP6 18 1.020 -9.950 2.769 -5.683 -99.200 -91.000 PHE 19 1.000 -5.225 -1.183 -5.601 -99.200 -91.000 PHE 20 1.000 -1.531 6.010 -4.393 -99.200 -91.000 TYR 34 0.840 2.983 16.418 -3.546 -99.200 -91.000 PHE 42 1.000 -10.682 8.785 -2.710 -99.200 -91.000 PHE 54 1.000 -7.377 -4.512 -0.906 -99.200 -91.000 HIS 66 0.900 -2.953 5.664 8.825 -99.200 -91.000 TYR 67 0.840 -11.240 6.591 8.218 -99.200 -91.000 PHE 77 1.000 -12.415 -5.763 -1.330 -99.200 -91.000 PHE 78 1.000 -16.942 -4.814 7.106 -99.200 -91.000 PHE 85 1.000 -19.236 0.525 0.050 -99.200 -91.000 PHE 91 1.000 -13.873 1.602 0.920 -99.200 -91.000 TYR 94 0.840 -22.602 4.440 0.395 -99.200 -91.000 TYR 95 0.840 -17.705 4.724 2.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlyA9 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 2dlyA9 GLY 1 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 2dlyA9 SER 2 H -0.01 0.19 0.05 -0.55 8.46 8.14 2dlyA9 SER 2 HA -0.01 0.15 0.92 -0.75 4.49 4.80 2dlyA9 SER 2 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2dlyA9 SER 2 HB3 -0.01 0.02 -0.13 -0.04 3.93 3.78 2dlyA9 SER 3 H -0.01 0.15 0.10 -0.55 8.46 8.16 2dlyA9 SER 3 HA -0.01 0.05 0.35 -0.75 4.49 4.13 2dlyA9 SER 3 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2dlyA9 SER 3 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 2dlyA9 GLY 4 H -0.00 0.16 -0.03 -0.55 8.43 8.00 2dlyA9 GLY 4 HA2 -0.01 0.10 0.28 -0.51 4.01 3.88 2dlyA9 GLY 4 HA3 -0.01 0.04 0.41 -0.51 4.01 3.95 2dlyA9 SER 5 H -0.00 0.09 0.11 -0.55 8.46 8.12 2dlyA9 SER 5 HA 0.00 0.17 0.58 -0.75 4.49 4.48 2dlyA9 SER 5 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2dlyA9 SER 5 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 2dlyA9 SER 6 H 0.02 0.22 0.05 -0.55 8.46 8.19 2dlyA9 SER 6 HA 0.01 -0.01 0.47 -0.75 4.49 4.22 2dlyA9 SER 6 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2dlyA9 SER 6 HB3 0.01 0.19 -0.16 -0.04 3.93 3.92 2dlyA9 GLY 7 H 0.02 0.11 0.05 -0.55 8.43 8.06 2dlyA9 GLY 7 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 2dlyA9 GLY 7 HA3 0.02 0.18 0.64 -0.51 4.01 4.33 2dlyA9 ALA 8 H 0.04 0.20 0.07 -0.55 8.40 8.16 2dlyA9 ALA 8 HA 0.07 0.06 0.47 -0.75 4.34 4.18 2dlyA9 ALA 8 HB3 0.07 0.03 -0.09 -0.04 1.41 1.38 2dlyA9 GLU 9 H 0.08 0.20 0.13 -0.55 8.60 8.46 2dlyA9 GLU 9 HA 0.05 0.11 0.45 -0.75 4.29 4.15 2dlyA9 GLU 9 HB2 0.06 0.05 0.12 -0.04 2.09 2.27 2dlyA9 GLU 9 HB3 0.08 0.03 0.14 -0.04 1.99 2.19 2dlyA9 GLU 9 HG2 0.13 -0.06 -0.00 -0.04 2.34 2.37 2dlyA9 GLU 9 HG3 0.09 -0.03 -0.37 -0.04 2.34 1.99 2dlyA9 ASP 10 H 0.08 0.06 -0.26 -0.55 8.40 7.73 2dlyA9 ASP 10 HA 0.01 0.12 0.89 -0.75 4.63 4.89 2dlyA9 ASP 10 HB2 -0.08 -0.03 -0.08 -0.04 2.71 2.48 2dlyA9 ASP 10 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 2dlyA9 ARG 11 H -0.01 0.08 0.15 -0.55 8.46 8.13 2dlyA9 ARG 11 HA 0.02 0.29 0.93 -0.75 4.34 4.82 2dlyA9 ARG 11 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2dlyA9 ARG 11 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.80 2dlyA9 ARG 11 HG2 0.02 0.09 -0.41 -0.04 1.67 1.33 2dlyA9 ARG 11 HG3 0.01 0.04 -0.07 -0.04 1.67 1.61 2dlyA9 ARG 11 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 2dlyA9 ARG 11 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.13 2dlyA9 SER 12 H -0.02 0.16 0.19 -0.55 8.46 8.24 2dlyA9 SER 12 HA -0.04 0.17 0.41 -0.75 4.49 4.28 2dlyA9 SER 12 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.96 2dlyA9 SER 12 HB3 -0.04 0.07 0.09 -0.04 3.93 4.01 2dlyA9 LEU 13 H -0.09 -0.06 -0.61 -0.55 8.37 7.07 2dlyA9 LEU 13 HA -0.25 0.07 0.34 -0.75 4.35 3.76 2dlyA9 LEU 13 HB2 -0.22 -0.11 -0.02 -0.04 1.64 1.25 2dlyA9 LEU 13 HB3 -0.46 0.13 -0.19 -0.04 1.64 1.07 2dlyA9 LEU 13 HG -0.32 -0.03 0.02 -0.04 1.64 1.27 2dlyA9 LEU 13 HD13 -0.44 -0.01 -0.02 -0.04 0.93 0.41 2dlyA9 LEU 13 HD23 -1.40 0.02 -0.03 -0.04 0.89 -0.57 2dlyA9 GLN 14 H -0.04 0.45 -0.47 -0.55 8.47 7.85 2dlyA9 GLN 14 HA 0.22 0.02 0.29 -0.75 4.36 4.14 2dlyA9 GLN 14 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 2dlyA9 GLN 14 HB3 -0.02 0.04 -0.01 -0.04 2.02 1.99 2dlyA9 GLN 14 HG2 0.16 -0.08 -0.01 -0.04 2.40 2.43 2dlyA9 GLN 14 HG3 0.06 0.10 0.07 -0.04 2.39 2.57 2dlyA9 GLN 14 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.94 2dlyA9 GLN 14 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2dlyA9 ALA 15 H -0.10 0.29 -0.44 -0.55 8.40 7.60 2dlyA9 ALA 15 HA -0.12 0.08 0.40 -0.75 4.34 3.95 2dlyA9 ALA 15 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 2dlyA9 GLU 16 H -0.28 0.18 -0.34 -0.55 8.60 7.61 2dlyA9 GLU 16 HA -0.41 -0.00 0.37 -0.75 4.29 3.49 2dlyA9 GLU 16 HB2 -0.85 0.21 0.15 -0.04 2.09 1.55 2dlyA9 GLU 16 HB3 -2.11 -0.17 0.03 -0.04 1.99 -0.31 2dlyA9 GLU 16 HG2 -0.42 -0.01 0.14 -0.04 2.34 2.01 2dlyA9 GLU 16 HG3 -0.85 -0.14 0.03 -0.04 2.34 1.34 2dlyA9 PRO 17 HA -0.28 0.19 0.48 -0.51 4.44 4.32 2dlyA9 PRO 17 HB2 -0.03 0.11 -0.04 -0.04 2.28 2.28 2dlyA9 PRO 17 HB3 -0.09 0.04 0.13 -0.04 2.02 2.06 2dlyA9 PRO 17 HG2 0.14 -0.09 0.16 -0.04 2.03 2.20 2dlyA9 PRO 17 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2dlyA9 PRO 17 HD2 -0.41 -0.04 0.25 -0.04 3.68 3.44 2dlyA9 PRO 17 HD3 -0.16 0.20 0.21 -0.04 3.65 3.86 2dlyA9 TRP 18 H -0.56 0.05 -0.00 -0.55 7.97 6.91 2dlyA9 TRP 18 HA 0.07 0.24 0.57 -0.75 4.62 4.74 2dlyA9 TRP 18 HB2 -0.05 -0.17 0.01 -0.04 3.23 2.98 2dlyA9 TRP 18 HB3 -0.73 0.07 0.08 -0.04 3.23 2.60 2dlyA9 TRP 18 HD1 0.01 0.07 0.06 -0.04 7.22 7.32 2dlyA9 TRP 18 HE1 0.08 0.02 0.01 -0.04 10.20 10.27 2dlyA9 TRP 18 HE3 0.15 -0.07 -0.31 -0.04 7.59 7.31 2dlyA9 TRP 18 HZ2 -0.04 -0.05 -0.10 -0.04 7.44 7.21 2dlyA9 TRP 18 HZ3 -0.21 -0.05 -0.11 -0.04 7.13 6.72 2dlyA9 TRP 18 HH2 -0.25 -0.23 -0.26 -0.04 7.19 6.40 2dlyA9 PHE 19 H -0.57 0.04 -0.73 -0.55 8.34 6.52 2dlyA9 PHE 19 HA 0.11 0.10 0.69 -0.75 4.62 4.76 2dlyA9 PHE 19 HB2 -1.07 -0.17 -0.00 -0.04 3.15 1.86 2dlyA9 PHE 19 HB3 -0.51 0.31 0.03 -0.04 3.06 2.85 2dlyA9 PHE 19 HD2 -0.05 0.09 -0.15 -0.04 7.28 7.12 2dlyA9 PHE 19 HE2 0.13 -0.00 -0.14 -0.04 7.38 7.33 2dlyA9 PHE 19 HZ 0.24 -0.00 -0.07 -0.04 7.32 7.44 2dlyA9 PHE 20 H -0.15 0.40 0.20 -0.55 8.34 8.24 2dlyA9 PHE 20 HA -0.25 0.27 0.78 -0.75 4.62 4.67 2dlyA9 PHE 20 HB2 -0.13 -0.01 -0.04 -0.04 3.15 2.93 2dlyA9 PHE 20 HB3 -0.13 -0.08 0.07 -0.04 3.06 2.87 2dlyA9 PHE 20 HD2 -0.07 -0.04 -0.39 -0.04 7.28 6.74 2dlyA9 PHE 20 HE2 -0.07 -0.08 0.03 -0.04 7.38 7.22 2dlyA9 PHE 20 HZ -0.08 0.20 -0.37 -0.04 7.32 7.03 2dlyA9 GLY 21 H -1.24 0.12 -0.13 -0.55 8.43 6.63 2dlyA9 GLY 21 HA2 -0.56 -0.01 0.30 -0.51 4.01 3.22 2dlyA9 GLY 21 HA3 -0.24 0.04 0.35 -0.51 4.01 3.66 2dlyA9 ALA 22 H -0.10 0.19 0.19 -0.55 8.40 8.13 2dlyA9 ALA 22 HA -0.07 -0.01 1.11 -0.75 4.34 4.62 2dlyA9 ALA 22 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 2dlyA9 ILE 23 H -0.03 0.14 0.14 -0.55 8.25 7.95 2dlyA9 ILE 23 HA -0.02 0.20 0.92 -0.75 4.18 4.52 2dlyA9 ILE 23 HB -0.02 -0.14 0.10 -0.04 1.89 1.78 2dlyA9 ILE 23 HG12 -0.03 0.01 -0.13 -0.04 1.49 1.30 2dlyA9 ILE 23 HG13 -0.03 -0.04 -0.49 -0.04 1.21 0.61 2dlyA9 ILE 23 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 2dlyA9 ILE 23 HD13 -0.14 0.00 -0.28 -0.04 0.88 0.43 2dlyA9 LYS 24 H -0.02 0.13 0.17 -0.55 8.42 8.15 2dlyA9 LYS 24 HA -0.02 0.26 0.84 -0.75 4.32 4.64 2dlyA9 LYS 24 HB2 -0.02 -0.19 0.08 -0.04 1.87 1.70 2dlyA9 LYS 24 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 2dlyA9 LYS 24 HG2 -0.02 0.07 -0.11 -0.04 1.46 1.36 2dlyA9 LYS 24 HG3 -0.02 0.02 0.09 -0.04 1.46 1.52 2dlyA9 LYS 24 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2dlyA9 LYS 24 HD3 -0.02 0.08 -0.00 -0.04 1.68 1.71 2dlyA9 LYS 24 HE2 -0.01 0.06 0.02 -0.04 2.99 3.01 2dlyA9 LYS 24 HE3 -0.01 -0.13 0.03 -0.04 2.99 2.83 2dlyA9 ARG 25 H -0.03 0.23 0.15 -0.55 8.46 8.25 2dlyA9 ARG 25 HA 0.06 0.14 0.31 -0.75 4.34 4.10 2dlyA9 ARG 25 HB2 -0.05 0.08 0.06 -0.04 1.90 1.95 2dlyA9 ARG 25 HB3 -0.13 0.03 0.13 -0.04 1.80 1.80 2dlyA9 ARG 25 HG2 -0.03 -0.21 0.03 -0.04 1.67 1.41 2dlyA9 ARG 25 HG3 -0.02 0.06 -0.20 -0.04 1.67 1.48 2dlyA9 ARG 25 HD2 -0.15 0.06 0.00 -0.04 3.22 3.08 2dlyA9 ARG 25 HD3 -0.11 -0.01 0.04 -0.04 3.22 3.10 2dlyA9 ALA 26 H -0.01 0.05 -0.33 -0.55 8.40 7.56 2dlyA9 ALA 26 HA 0.01 0.14 0.45 -0.75 4.34 4.18 2dlyA9 ALA 26 HB3 -0.01 0.04 0.02 -0.04 1.41 1.43 2dlyA9 ASP 27 H -0.02 0.03 -0.14 -0.55 8.40 7.73 2dlyA9 ASP 27 HA -0.02 0.11 0.43 -0.75 4.63 4.39 2dlyA9 ASP 27 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.73 2dlyA9 ASP 27 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 2dlyA9 ALA 28 H -0.04 0.38 -0.34 -0.55 8.40 7.86 2dlyA9 ALA 28 HA -0.22 0.17 0.48 -0.75 4.34 4.01 2dlyA9 ALA 28 HB3 -0.07 0.03 -0.11 -0.04 1.41 1.22 2dlyA9 GLU 29 H -0.00 0.47 -0.15 -0.55 8.60 8.37 2dlyA9 GLU 29 HA -0.03 0.05 0.40 -0.75 4.29 3.96 2dlyA9 GLU 29 HB2 0.03 0.06 0.26 -0.04 2.09 2.39 2dlyA9 GLU 29 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.91 2dlyA9 GLU 29 HG2 0.01 -0.04 0.00 -0.04 2.34 2.26 2dlyA9 GLU 29 HG3 0.15 0.08 0.07 -0.04 2.34 2.60 2dlyA9 LYS 30 H -0.01 0.57 -0.07 -0.55 8.42 8.36 2dlyA9 LYS 30 HA 0.03 0.03 0.32 -0.75 4.32 3.94 2dlyA9 LYS 30 HB2 0.04 -0.02 0.00 -0.04 1.87 1.84 2dlyA9 LYS 30 HB3 0.01 0.07 0.12 -0.04 1.79 1.94 2dlyA9 LYS 30 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2dlyA9 LYS 30 HG3 0.01 -0.00 -0.20 -0.04 1.46 1.23 2dlyA9 LYS 30 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 2dlyA9 LYS 30 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2dlyA9 LYS 30 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2dlyA9 LYS 30 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2dlyA9 GLN 31 H -0.05 0.24 -0.51 -0.55 8.47 7.61 2dlyA9 GLN 31 HA -0.03 -0.02 0.37 -0.75 4.36 3.92 2dlyA9 GLN 31 HB2 -0.22 0.10 0.01 -0.04 2.15 2.01 2dlyA9 GLN 31 HB3 -0.13 0.08 0.04 -0.04 2.02 1.97 2dlyA9 GLN 31 HG2 -0.06 -0.05 0.10 -0.04 2.40 2.35 2dlyA9 GLN 31 HG3 -0.16 0.04 0.09 -0.04 2.39 2.31 2dlyA9 GLN 31 HE21 0.23 0.11 0.07 -0.04 6.97 7.34 2dlyA9 GLN 31 HE22 0.08 -0.11 0.16 -0.04 7.69 7.78 2dlyA9 LEU 32 H -0.04 0.25 -0.50 -0.55 8.37 7.53 2dlyA9 LEU 32 HA 0.00 0.02 0.43 -0.75 4.35 4.05 2dlyA9 LEU 32 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 2dlyA9 LEU 32 HB3 -0.01 -0.08 -0.18 -0.04 1.64 1.33 2dlyA9 LEU 32 HG -0.10 0.24 -0.05 -0.04 1.64 1.69 2dlyA9 LEU 32 HD13 -0.06 -0.02 -0.45 -0.04 0.93 0.36 2dlyA9 LEU 32 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 2dlyA9 LEU 33 H 0.02 0.70 0.03 -0.55 8.37 8.57 2dlyA9 LEU 33 HA 0.02 -0.04 0.27 -0.75 4.35 3.84 2dlyA9 LEU 33 HB2 0.03 0.02 -0.02 -0.04 1.64 1.63 2dlyA9 LEU 33 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 2dlyA9 LEU 33 HG 0.01 0.09 0.01 -0.04 1.64 1.71 2dlyA9 LEU 33 HD13 0.01 -0.06 -0.16 -0.04 0.93 0.68 2dlyA9 LEU 33 HD23 0.00 -0.08 0.03 -0.04 0.89 0.79 2dlyA9 TYR 34 H 0.16 0.08 -1.08 -0.55 8.29 6.90 2dlyA9 TYR 34 HA -0.00 -0.10 0.26 -0.75 4.56 3.96 2dlyA9 TYR 34 HB2 -0.00 0.22 0.05 -0.04 3.06 3.29 2dlyA9 TYR 34 HB3 0.01 -0.07 -0.08 -0.04 2.98 2.80 2dlyA9 TYR 34 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 2dlyA9 TYR 34 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 2dlyA9 SER 35 H -0.73 -0.00 0.15 -0.55 8.46 7.33 2dlyA9 SER 35 HA -0.09 0.19 0.51 -0.75 4.49 4.35 2dlyA9 SER 35 HB2 -0.41 -0.10 0.22 -0.04 3.95 3.62 2dlyA9 SER 35 HB3 -0.13 0.03 0.04 -0.04 3.93 3.83 2dlyA9 GLU 36 H -0.10 0.01 0.06 -0.55 8.60 8.03 2dlyA9 GLU 36 HA 0.06 0.00 0.30 -0.75 4.29 3.90 2dlyA9 GLU 36 HB2 0.41 -0.04 0.03 -0.04 2.09 2.45 2dlyA9 GLU 36 HB3 0.14 0.03 -0.02 -0.04 1.99 2.10 2dlyA9 GLU 36 HG2 0.10 -0.05 0.10 -0.04 2.34 2.45 2dlyA9 GLU 36 HG3 0.25 -0.00 0.04 -0.04 2.34 2.59 2dlyA9 ASN 37 H 0.23 -0.09 -0.91 -0.55 8.53 7.22 2dlyA9 ASN 37 HA 0.09 -0.05 0.55 -0.75 4.76 4.60 2dlyA9 ASN 37 HB2 0.14 0.34 -0.00 -0.04 2.88 3.31 2dlyA9 ASN 37 HB3 0.08 -0.08 0.07 -0.04 2.79 2.82 2dlyA9 ASN 37 HD21 0.05 -0.18 0.05 -0.04 7.03 6.92 2dlyA9 ASN 37 HD22 0.09 0.09 -0.10 -0.04 7.74 7.77 2dlyA9 GLN 38 H 0.06 0.08 0.20 -0.55 8.47 8.26 2dlyA9 GLN 38 HA 0.04 0.24 0.82 -0.75 4.36 4.70 2dlyA9 GLN 38 HB2 0.03 -0.13 0.16 -0.04 2.15 2.16 2dlyA9 GLN 38 HB3 0.04 0.15 -0.14 -0.04 2.02 2.03 2dlyA9 GLN 38 HG2 0.05 0.10 -0.34 -0.04 2.40 2.17 2dlyA9 GLN 38 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.34 2dlyA9 GLN 38 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2dlyA9 GLN 38 HE22 0.06 -0.00 -0.00 -0.04 7.69 7.70 2dlyA9 THR 39 H 0.03 0.13 0.14 -0.55 8.28 8.03 2dlyA9 THR 39 HA 0.04 -0.06 0.29 -0.75 4.39 3.90 2dlyA9 THR 39 HB 0.03 0.05 0.17 -0.04 4.32 4.53 2dlyA9 THR 39 HG23 0.02 0.04 0.00 -0.04 1.22 1.25 2dlyA9 GLY 40 H 0.06 0.48 0.30 -0.55 8.43 8.72 2dlyA9 GLY 40 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 2dlyA9 GLY 40 HA3 0.09 0.17 0.99 -0.51 4.01 4.75 2dlyA9 ALA 41 H 0.10 0.60 0.11 -0.55 8.40 8.66 2dlyA9 ALA 41 HA 0.14 0.32 0.45 -0.75 4.34 4.50 2dlyA9 ALA 41 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 2dlyA9 PHE 42 H 0.14 0.33 0.42 -0.55 8.34 8.67 2dlyA9 PHE 42 HA 0.05 0.35 1.14 -0.75 4.62 5.41 2dlyA9 PHE 42 HB2 0.06 -0.10 -0.03 -0.04 3.15 3.04 2dlyA9 PHE 42 HB3 0.04 0.10 -0.02 -0.04 3.06 3.14 2dlyA9 PHE 42 HD2 0.01 0.10 -0.15 -0.04 7.28 7.20 2dlyA9 PHE 42 HE2 -0.34 -0.05 -0.40 -0.04 7.38 6.55 2dlyA9 PHE 42 HZ -0.03 0.02 -0.15 -0.04 7.32 7.11 2dlyA9 LEU 43 H 0.19 0.28 0.18 -0.55 8.37 8.47 2dlyA9 LEU 43 HA 0.23 0.02 0.70 -0.75 4.35 4.55 2dlyA9 LEU 43 HB2 -0.14 0.21 0.11 -0.04 1.64 1.77 2dlyA9 LEU 43 HB3 -0.14 0.00 -0.27 -0.04 1.64 1.19 2dlyA9 LEU 43 HG -0.10 -0.06 0.12 -0.04 1.64 1.56 2dlyA9 LEU 43 HD13 -0.29 0.01 -0.36 -0.04 0.93 0.25 2dlyA9 LEU 43 HD23 -0.44 0.02 -0.09 -0.04 0.89 0.33 2dlyA9 ILE 44 H 0.50 0.42 0.20 -0.55 8.25 8.82 2dlyA9 ILE 44 HA 0.18 0.35 1.04 -0.75 4.18 4.99 2dlyA9 ILE 44 HB 0.55 -0.04 0.01 -0.04 1.89 2.38 2dlyA9 ILE 44 HG12 -0.37 -0.04 -0.14 -0.04 1.49 0.91 2dlyA9 ILE 44 HG13 0.04 0.00 -0.17 -0.04 1.21 1.04 2dlyA9 ILE 44 HG23 0.21 -0.04 -0.13 -0.04 0.93 0.93 2dlyA9 ILE 44 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.75 2dlyA9 ARG 45 H 0.18 0.46 0.38 -0.55 8.46 8.93 2dlyA9 ARG 45 HA 0.04 0.25 0.81 -0.75 4.34 4.69 2dlyA9 ARG 45 HB2 -0.00 -0.17 0.07 -0.04 1.90 1.76 2dlyA9 ARG 45 HB3 0.01 0.07 -0.26 -0.04 1.80 1.58 2dlyA9 ARG 45 HG2 0.07 -0.01 0.05 -0.04 1.67 1.74 2dlyA9 ARG 45 HG3 0.02 0.10 -0.24 -0.04 1.67 1.51 2dlyA9 ARG 45 HD2 -0.00 -0.00 -0.43 -0.04 3.22 2.75 2dlyA9 ARG 45 HD3 -0.01 0.06 -0.23 -0.04 3.22 2.99 2dlyA9 GLU 46 H -0.03 0.63 0.47 -0.55 8.60 9.13 2dlyA9 GLU 46 HA -0.29 0.23 0.69 -0.75 4.29 4.17 2dlyA9 GLU 46 HB2 -0.09 -0.04 0.01 -0.04 2.09 1.93 2dlyA9 GLU 46 HB3 -0.17 0.02 -0.12 -0.04 1.99 1.68 2dlyA9 GLU 46 HG2 -0.68 0.12 0.00 -0.04 2.34 1.74 2dlyA9 GLU 46 HG3 0.07 -0.02 -0.07 -0.04 2.34 2.28 2dlyA9 SER 47 H -0.18 0.29 -0.11 -0.55 8.46 7.91 2dlyA9 SER 47 HA -0.04 0.11 0.61 -0.75 4.49 4.41 2dlyA9 SER 47 HB2 -0.04 0.02 -0.05 -0.04 3.95 3.85 2dlyA9 SER 47 HB3 -0.05 -0.03 0.16 -0.04 3.93 3.97 2dlyA9 GLU 48 H -0.04 0.30 0.11 -0.55 8.60 8.42 2dlyA9 GLU 48 HA -0.04 0.05 0.17 -0.75 4.29 3.71 2dlyA9 GLU 48 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.04 2dlyA9 GLU 48 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2dlyA9 GLU 48 HG2 -0.03 -0.09 0.04 -0.04 2.34 2.22 2dlyA9 GLU 48 HG3 -0.03 0.05 -0.15 -0.04 2.34 2.18 2dlyA9 SER 49 H -0.03 -0.10 -0.70 -0.55 8.46 7.08 2dlyA9 SER 49 HA -0.02 -0.00 0.30 -0.75 4.49 4.02 2dlyA9 SER 49 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2dlyA9 SER 49 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2dlyA9 GLN 50 H -0.03 0.24 0.01 -0.55 8.47 8.15 2dlyA9 GLN 50 HA -0.02 0.20 0.89 -0.75 4.36 4.68 2dlyA9 GLN 50 HB2 -0.00 0.04 -0.03 -0.04 2.15 2.11 2dlyA9 GLN 50 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 2dlyA9 GLN 50 HG2 -0.00 0.08 -0.23 -0.04 2.40 2.21 2dlyA9 GLN 50 HG3 0.00 -0.12 0.16 -0.04 2.39 2.39 2dlyA9 GLN 50 HE21 0.03 0.08 -0.02 -0.04 6.97 7.01 2dlyA9 GLN 50 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 2dlyA9 LYS 51 H -0.01 0.15 0.16 -0.55 8.42 8.16 2dlyA9 LYS 51 HA -0.06 0.11 0.64 -0.75 4.32 4.26 2dlyA9 LYS 51 HB2 -0.01 0.04 0.11 -0.04 1.87 1.98 2dlyA9 LYS 51 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 2dlyA9 LYS 51 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.46 2dlyA9 LYS 51 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2dlyA9 LYS 51 HD2 0.04 -0.01 -0.15 -0.04 1.69 1.53 2dlyA9 LYS 51 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 2dlyA9 LYS 51 HE2 0.05 0.02 0.05 -0.04 2.99 3.07 2dlyA9 LYS 51 HE3 0.04 0.06 0.02 -0.04 2.99 3.07 2dlyA9 GLY 52 H -0.12 0.19 0.13 -0.55 8.43 8.08 2dlyA9 GLY 52 HA2 0.11 -0.04 0.37 -0.51 4.01 3.95 2dlyA9 GLY 52 HA3 0.08 0.20 0.81 -0.51 4.01 4.59 2dlyA9 ASP 53 H -0.09 0.15 -0.54 -0.55 8.40 7.37 2dlyA9 ASP 53 HA 0.10 0.13 0.41 -0.75 4.63 4.51 2dlyA9 ASP 53 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2dlyA9 ASP 53 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 2dlyA9 PHE 54 H 0.15 0.35 0.31 -0.55 8.34 8.60 2dlyA9 PHE 54 HA 0.05 0.24 0.81 -0.75 4.62 4.96 2dlyA9 PHE 54 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.05 2dlyA9 PHE 54 HB3 -0.04 -0.06 -0.02 -0.04 3.06 2.90 2dlyA9 PHE 54 HD2 0.19 -0.03 -0.22 -0.04 7.28 7.19 2dlyA9 PHE 54 HE2 0.41 -0.03 -0.04 -0.04 7.38 7.68 2dlyA9 PHE 54 HZ 0.14 -0.11 -0.04 -0.04 7.32 7.27 2dlyA9 SER 55 H 0.20 0.65 0.36 -0.55 8.46 9.12 2dlyA9 SER 55 HA 0.12 0.16 1.04 -0.75 4.49 5.06 2dlyA9 SER 55 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 2dlyA9 SER 55 HB3 0.11 0.02 -0.11 -0.04 3.93 3.91 2dlyA9 LEU 56 H 0.16 0.67 0.28 -0.55 8.37 8.94 2dlyA9 LEU 56 HA 0.14 0.14 0.78 -0.75 4.35 4.65 2dlyA9 LEU 56 HB2 0.11 -0.05 -0.01 -0.04 1.64 1.64 2dlyA9 LEU 56 HB3 0.27 0.07 0.20 -0.04 1.64 2.14 2dlyA9 LEU 56 HG 0.30 0.02 -0.38 -0.04 1.64 1.55 2dlyA9 LEU 56 HD13 0.25 -0.00 -0.17 -0.04 0.93 0.96 2dlyA9 LEU 56 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 2dlyA9 SER 57 H 0.12 0.81 0.32 -0.55 8.46 9.17 2dlyA9 SER 57 HA -0.03 0.22 0.91 -0.75 4.49 4.84 2dlyA9 SER 57 HB2 -0.03 0.08 0.12 -0.04 3.95 4.08 2dlyA9 SER 57 HB3 -0.11 -0.02 -0.13 -0.04 3.93 3.63 2dlyA9 VAL 58 H 0.06 0.40 0.20 -0.55 8.24 8.35 2dlyA9 VAL 58 HA 0.14 0.43 1.10 -0.75 4.13 5.04 2dlyA9 VAL 58 HB 0.25 -0.05 0.02 -0.04 2.12 2.30 2dlyA9 VAL 58 HG13 0.10 -0.03 -0.30 -0.04 0.97 0.70 2dlyA9 VAL 58 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.89 2dlyA9 LEU 59 H 0.09 0.52 0.05 -0.55 8.37 8.47 2dlyA9 LEU 59 HA 0.00 0.41 0.86 -0.75 4.35 4.87 2dlyA9 LEU 59 HB2 0.03 0.10 -0.09 -0.04 1.64 1.63 2dlyA9 LEU 59 HB3 0.05 -0.10 0.05 -0.04 1.64 1.60 2dlyA9 LEU 59 HG 0.02 -0.33 -0.32 -0.04 1.64 0.97 2dlyA9 LEU 59 HD13 0.01 0.03 -0.37 -0.04 0.93 0.56 2dlyA9 LEU 59 HD23 0.04 0.11 -0.41 -0.04 0.89 0.59 2dlyA9 ASP 60 H 0.00 0.80 0.11 -0.55 8.40 8.77 2dlyA9 ASP 60 HA 0.03 0.12 0.84 -0.75 4.63 4.87 2dlyA9 ASP 60 HB2 0.04 0.03 -0.16 -0.04 2.71 2.58 2dlyA9 ASP 60 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.64 2dlyA9 GLU 61 H 0.02 0.13 0.02 -0.55 8.60 8.23 2dlyA9 GLU 61 HA 0.01 0.06 0.35 -0.75 4.29 3.95 2dlyA9 GLU 61 HB2 0.01 0.19 0.35 -0.04 2.09 2.60 2dlyA9 GLU 61 HB3 0.01 0.02 0.19 -0.04 1.99 2.17 2dlyA9 GLU 61 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 2dlyA9 GLU 61 HG3 0.01 0.01 -0.54 -0.04 2.34 1.78 2dlyA9 GLY 62 H 0.01 0.05 -0.11 -0.55 8.43 7.84 2dlyA9 GLY 62 HA2 0.01 0.12 0.26 -0.51 4.01 3.89 2dlyA9 GLY 62 HA3 0.00 0.17 0.57 -0.51 4.01 4.24 2dlyA9 VAL 63 H -0.00 0.09 -0.94 -0.55 8.24 6.84 2dlyA9 VAL 63 HA -0.01 0.16 0.66 -0.75 4.13 4.19 2dlyA9 VAL 63 HB -0.01 0.10 -0.03 -0.04 2.12 2.14 2dlyA9 VAL 63 HG13 -0.01 -0.11 -0.05 -0.04 0.97 0.76 2dlyA9 VAL 63 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2dlyA9 VAL 64 H -0.05 0.17 0.09 -0.55 8.24 7.89 2dlyA9 VAL 64 HA -0.12 0.42 0.97 -0.75 4.13 4.66 2dlyA9 VAL 64 HB -0.14 -0.05 0.13 -0.04 2.12 2.02 2dlyA9 VAL 64 HG13 -0.53 -0.01 -0.24 -0.04 0.97 0.15 2dlyA9 VAL 64 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 2dlyA9 LYS 65 H -0.13 0.63 0.16 -0.55 8.42 8.52 2dlyA9 LYS 65 HA -0.28 0.08 0.70 -0.75 4.32 4.06 2dlyA9 LYS 65 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 2dlyA9 LYS 65 HB3 -0.88 -0.01 -0.02 -0.04 1.79 0.84 2dlyA9 LYS 65 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2dlyA9 LYS 65 HG3 -0.15 0.03 -0.03 -0.04 1.46 1.28 2dlyA9 LYS 65 HD2 -0.04 -0.04 -0.24 -0.04 1.69 1.33 2dlyA9 LYS 65 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.55 2dlyA9 LYS 65 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2dlyA9 LYS 65 HE3 0.00 0.06 -0.07 -0.04 2.99 2.95 2dlyA9 HIS 66 H -0.22 0.20 0.19 -0.55 8.41 8.03 2dlyA9 HIS 66 HA -0.10 0.19 0.64 -0.75 4.63 4.61 2dlyA9 HIS 66 HB2 -0.10 -0.01 0.19 -0.04 3.26 3.29 2dlyA9 HIS 66 HB3 -0.05 -0.03 -0.04 -0.04 3.20 3.04 2dlyA9 HIS 66 HD2 -0.07 0.03 0.11 -0.04 6.97 6.99 2dlyA9 HIS 66 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 2dlyA9 TYR 67 H 0.09 0.77 0.34 -0.55 8.29 8.94 2dlyA9 TYR 67 HA 0.05 0.14 0.95 -0.75 4.56 4.94 2dlyA9 TYR 67 HB2 0.07 -0.04 0.22 -0.04 3.06 3.27 2dlyA9 TYR 67 HB3 0.04 0.05 0.04 -0.04 2.98 3.07 2dlyA9 TYR 67 HD2 0.01 0.08 0.02 -0.04 7.15 7.21 2dlyA9 TYR 67 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2dlyA9 ARG 68 H 0.12 0.20 0.17 -0.55 8.46 8.39 2dlyA9 ARG 68 HA 0.09 0.03 0.56 -0.75 4.34 4.26 2dlyA9 ARG 68 HB2 0.05 0.01 0.14 -0.04 1.90 2.06 2dlyA9 ARG 68 HB3 0.04 0.01 0.17 -0.04 1.80 1.98 2dlyA9 ARG 68 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2dlyA9 ARG 68 HG3 0.04 0.05 -0.17 -0.04 1.67 1.55 2dlyA9 ARG 68 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2dlyA9 ARG 68 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 2dlyA9 ILE 69 H 0.10 0.47 0.43 -0.55 8.25 8.70 2dlyA9 ILE 69 HA 0.07 0.14 0.74 -0.75 4.18 4.37 2dlyA9 ILE 69 HB 0.18 0.03 0.15 -0.04 1.89 2.21 2dlyA9 ILE 69 HG12 0.14 0.00 -0.15 -0.04 1.49 1.44 2dlyA9 ILE 69 HG13 0.12 0.07 -0.01 -0.04 1.21 1.35 2dlyA9 ILE 69 HG23 0.13 0.01 -0.20 -0.04 0.93 0.83 2dlyA9 ILE 69 HD13 -0.23 -0.05 -0.30 -0.04 0.88 0.26 2dlyA9 ARG 70 H -0.35 0.38 0.26 -0.55 8.46 8.19 2dlyA9 ARG 70 HA -0.00 0.05 0.64 -0.75 4.34 4.28 2dlyA9 ARG 70 HB2 -1.24 0.04 0.08 -0.04 1.90 0.74 2dlyA9 ARG 70 HB3 0.04 0.04 0.06 -0.04 1.80 1.90 2dlyA9 ARG 70 HG2 -0.09 -0.02 -0.12 -0.04 1.67 1.39 2dlyA9 ARG 70 HG3 -0.05 -0.01 0.00 -0.04 1.67 1.58 2dlyA9 ARG 70 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.20 2dlyA9 ARG 70 HD3 0.09 0.02 0.03 -0.04 3.22 3.32 2dlyA9 ARG 71 H 0.14 0.13 0.21 -0.55 8.46 8.38 2dlyA9 ARG 71 HA 0.21 0.22 1.10 -0.75 4.34 5.12 2dlyA9 ARG 71 HB2 0.09 -0.06 0.05 -0.04 1.90 1.94 2dlyA9 ARG 71 HB3 -0.04 0.14 0.13 -0.04 1.80 1.99 2dlyA9 ARG 71 HG2 0.10 -0.01 -0.12 -0.04 1.67 1.61 2dlyA9 ARG 71 HG3 0.30 -0.07 -0.28 -0.04 1.67 1.58 2dlyA9 ARG 71 HD2 0.43 0.15 -0.28 -0.04 3.22 3.48 2dlyA9 ARG 71 HD3 0.16 -0.06 -0.13 -0.04 3.22 3.15 2dlyA9 LEU 72 H 0.07 0.44 0.16 -0.55 8.37 8.49 2dlyA9 LEU 72 HA 0.07 0.24 0.82 -0.75 4.35 4.72 2dlyA9 LEU 72 HB2 -0.01 -0.13 0.02 -0.04 1.64 1.48 2dlyA9 LEU 72 HB3 -0.04 -0.13 0.17 -0.04 1.64 1.60 2dlyA9 LEU 72 HG -0.18 0.04 -0.06 -0.04 1.64 1.39 2dlyA9 LEU 72 HD13 -0.22 0.01 -0.45 -0.04 0.93 0.23 2dlyA9 LEU 72 HD23 0.13 -0.01 -0.21 -0.04 0.89 0.76 2dlyA9 ASP 73 H -0.01 0.10 0.14 -0.55 8.40 8.09 2dlyA9 ASP 73 HA -0.00 0.27 0.78 -0.75 4.63 4.92 2dlyA9 ASP 73 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 2dlyA9 ASP 73 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2dlyA9 GLU 74 H -0.03 -0.22 -0.04 -0.55 8.60 7.78 2dlyA9 GLU 74 HA -0.02 0.28 0.91 -0.75 4.29 4.71 2dlyA9 GLU 74 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 2dlyA9 GLU 74 HB3 -0.03 0.02 -0.08 -0.04 1.99 1.86 2dlyA9 GLU 74 HG2 -0.05 -0.26 0.12 -0.04 2.34 2.11 2dlyA9 GLU 74 HG3 -0.05 0.07 -0.11 -0.04 2.34 2.21 2dlyA9 GLY 75 H -0.04 -0.18 0.01 -0.55 8.43 7.68 2dlyA9 GLY 75 HA2 -0.02 0.16 0.53 -0.51 4.01 4.17 2dlyA9 GLY 75 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.76 2dlyA9 GLY 76 H 0.00 0.07 0.01 -0.55 8.43 7.96 2dlyA9 GLY 76 HA2 -0.27 0.13 0.53 -0.51 4.01 3.90 2dlyA9 GLY 76 HA3 -0.15 0.13 0.52 -0.51 4.01 4.00 2dlyA9 PHE 77 H 0.21 0.20 -0.15 -0.55 8.34 8.05 2dlyA9 PHE 77 HA 0.23 0.32 0.97 -0.75 4.62 5.39 2dlyA9 PHE 77 HB2 0.25 -0.13 -0.25 -0.04 3.15 2.98 2dlyA9 PHE 77 HB3 0.16 0.06 -0.14 -0.04 3.06 3.09 2dlyA9 PHE 77 HD2 0.13 -0.01 -0.33 -0.04 7.28 7.02 2dlyA9 PHE 77 HE2 0.23 0.08 0.03 -0.04 7.38 7.69 2dlyA9 PHE 77 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.35 2dlyA9 PHE 78 H 0.28 0.79 0.21 -0.55 8.34 9.07 2dlyA9 PHE 78 HA 0.30 0.02 0.71 -0.75 4.62 4.90 2dlyA9 PHE 78 HB2 -0.03 0.39 0.18 -0.04 3.15 3.65 2dlyA9 PHE 78 HB3 0.03 -0.11 -0.27 -0.04 3.06 2.67 2dlyA9 PHE 78 HD2 0.06 -0.07 -0.52 -0.04 7.28 6.71 2dlyA9 PHE 78 HE2 0.05 -0.02 -0.29 -0.04 7.38 7.08 2dlyA9 PHE 78 HZ 0.05 0.01 -0.10 -0.04 7.32 7.25 2dlyA9 LEU 79 H 0.35 0.19 0.13 -0.55 8.37 8.50 2dlyA9 LEU 79 HA 0.07 0.20 0.77 -0.75 4.35 4.63 2dlyA9 LEU 79 HB2 0.31 -0.05 0.03 -0.04 1.64 1.89 2dlyA9 LEU 79 HB3 0.03 0.04 0.01 -0.04 1.64 1.67 2dlyA9 LEU 79 HG 0.03 0.02 0.06 -0.04 1.64 1.71 2dlyA9 LEU 79 HD13 0.31 -0.04 -0.23 -0.04 0.93 0.94 2dlyA9 LEU 79 HD23 -0.36 0.00 -0.03 -0.04 0.89 0.46 2dlyA9 THR 80 H 0.34 0.20 -0.03 -0.55 8.28 8.24 2dlyA9 THR 80 HA 0.24 0.13 0.64 -0.75 4.39 4.64 2dlyA9 THR 80 HB 0.08 0.18 -0.10 -0.04 4.32 4.44 2dlyA9 THR 80 HG23 0.13 0.04 0.07 -0.04 1.22 1.42 2dlyA9 ARG 81 H 0.29 0.21 0.07 -0.55 8.46 8.48 2dlyA9 ARG 81 HA -0.30 0.05 0.22 -0.75 4.34 3.56 2dlyA9 ARG 81 HB2 0.07 -0.00 0.11 -0.04 1.90 2.04 2dlyA9 ARG 81 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.73 2dlyA9 ARG 81 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 2dlyA9 ARG 81 HG3 -0.15 0.03 0.02 -0.04 1.67 1.52 2dlyA9 ARG 81 HD2 -0.51 -0.01 -0.03 -0.04 3.22 2.64 2dlyA9 ARG 81 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.07 2dlyA9 ARG 82 H 0.04 -0.09 -0.79 -0.55 8.46 7.08 2dlyA9 ARG 82 HA -0.04 0.04 0.35 -0.75 4.34 3.93 2dlyA9 ARG 82 HB2 0.02 -0.00 0.01 -0.04 1.90 1.88 2dlyA9 ARG 82 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.76 2dlyA9 ARG 82 HG2 0.03 -0.11 -0.03 -0.04 1.67 1.52 2dlyA9 ARG 82 HG3 0.03 0.03 -0.03 -0.04 1.67 1.67 2dlyA9 ARG 82 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 2dlyA9 ARG 82 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2dlyA9 LYS 83 H -0.04 0.41 0.02 -0.55 8.42 8.26 2dlyA9 LYS 83 HA -0.30 0.18 0.91 -0.75 4.32 4.36 2dlyA9 LYS 83 HB2 -0.27 0.01 -0.10 -0.04 1.87 1.47 2dlyA9 LYS 83 HB3 -0.34 -0.07 0.03 -0.04 1.79 1.38 2dlyA9 LYS 83 HG2 -1.44 -0.03 -0.05 -0.04 1.46 -0.10 2dlyA9 LYS 83 HG3 -1.34 0.04 -0.08 -0.04 1.46 0.04 2dlyA9 LYS 83 HD2 -0.41 0.03 0.16 -0.04 1.69 1.43 2dlyA9 LYS 83 HD3 -0.40 -0.01 0.02 -0.04 1.68 1.25 2dlyA9 LYS 83 HE2 -0.84 -0.03 0.01 -0.04 2.99 2.09 2dlyA9 LYS 83 HE3 -0.68 0.13 0.07 -0.04 2.99 2.47 2dlyA9 VAL 84 H -0.55 0.24 0.18 -0.55 8.24 7.56 2dlyA9 VAL 84 HA -0.25 0.09 0.89 -0.75 4.13 4.10 2dlyA9 VAL 84 HB -0.23 -0.00 -0.04 -0.04 2.12 1.82 2dlyA9 VAL 84 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2dlyA9 VAL 84 HG23 -0.29 0.08 -0.32 -0.04 0.95 0.39 2dlyA9 PHE 85 H 0.09 0.69 0.30 -0.55 8.34 8.87 2dlyA9 PHE 85 HA -0.02 0.21 0.84 -0.75 4.62 4.89 2dlyA9 PHE 85 HB2 0.20 0.04 -0.13 -0.04 3.15 3.21 2dlyA9 PHE 85 HB3 0.05 -0.20 -0.05 -0.04 3.06 2.81 2dlyA9 PHE 85 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.09 2dlyA9 PHE 85 HE2 -0.70 -0.05 -0.03 -0.04 7.38 6.56 2dlyA9 PHE 85 HZ -1.54 -0.01 -0.03 -0.04 7.32 5.69 2dlyA9 SER 86 H 0.27 0.06 0.13 -0.55 8.46 8.38 2dlyA9 SER 86 HA 0.09 0.23 0.77 -0.75 4.49 4.83 2dlyA9 SER 86 HB2 0.11 -0.10 0.14 -0.04 3.95 4.06 2dlyA9 SER 86 HB3 0.08 0.09 -0.01 -0.04 3.93 4.05 2dlyA9 THR 87 H 0.21 0.02 0.19 -0.55 8.28 8.15 2dlyA9 THR 87 HA 0.45 0.34 0.92 -0.75 4.39 5.35 2dlyA9 THR 87 HB 0.09 -0.02 0.13 -0.04 4.32 4.49 2dlyA9 THR 87 HG23 0.12 0.09 -0.13 -0.04 1.22 1.27 2dlyA9 LEU 88 H -0.17 0.26 0.11 -0.55 8.37 8.02 2dlyA9 LEU 88 HA -0.33 0.11 0.27 -0.75 4.35 3.65 2dlyA9 LEU 88 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2dlyA9 LEU 88 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 2dlyA9 LEU 88 HG -0.98 -0.02 0.04 -0.04 1.64 0.63 2dlyA9 LEU 88 HD13 -0.67 0.03 -0.07 -0.04 0.93 0.17 2dlyA9 LEU 88 HD23 -1.32 0.02 -0.09 -0.04 0.89 -0.54 2dlyA9 ASN 89 H 0.07 0.01 -0.50 -0.55 8.53 7.57 2dlyA9 ASN 89 HA 0.16 0.15 0.42 -0.75 4.76 4.74 2dlyA9 ASN 89 HB2 0.11 -0.02 0.07 -0.04 2.88 3.01 2dlyA9 ASN 89 HB3 0.07 -0.02 0.06 -0.04 2.79 2.85 2dlyA9 ASN 89 HD21 0.40 -0.05 0.01 -0.04 7.03 7.34 2dlyA9 ASN 89 HD22 0.21 0.09 0.00 -0.04 7.74 8.00 2dlyA9 GLU 90 H 0.03 0.08 -0.02 -0.55 8.60 8.14 2dlyA9 GLU 90 HA -0.06 0.13 0.38 -0.75 4.29 3.98 2dlyA9 GLU 90 HB2 0.14 -0.10 0.07 -0.04 2.09 2.15 2dlyA9 GLU 90 HB3 0.10 0.12 0.12 -0.04 1.99 2.29 2dlyA9 GLU 90 HG2 0.05 0.07 0.06 -0.04 2.34 2.48 2dlyA9 GLU 90 HG3 0.09 -0.15 0.16 -0.04 2.34 2.40 2dlyA9 PHE 91 H -0.14 0.17 -0.83 -0.55 8.34 6.99 2dlyA9 PHE 91 HA -2.25 0.07 0.38 -0.75 4.62 2.06 2dlyA9 PHE 91 HB2 -0.16 -0.04 -0.14 -0.04 3.15 2.76 2dlyA9 PHE 91 HB3 -0.37 0.18 0.07 -0.04 3.06 2.91 2dlyA9 PHE 91 HD2 -0.05 0.03 -0.48 -0.04 7.28 6.74 2dlyA9 PHE 91 HE2 0.04 0.01 -0.18 -0.04 7.38 7.20 2dlyA9 PHE 91 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 2dlyA9 VAL 92 H -0.26 0.41 -0.07 -0.55 8.24 7.77 2dlyA9 VAL 92 HA -0.21 0.12 0.70 -0.75 4.13 3.99 2dlyA9 VAL 92 HB -0.57 0.06 0.10 -0.04 2.12 1.67 2dlyA9 VAL 92 HG13 -0.51 0.01 -0.12 -0.04 0.97 0.30 2dlyA9 VAL 92 HG23 -0.59 0.03 -0.06 -0.04 0.95 0.29 2dlyA9 ASN 93 H -0.22 0.58 0.09 -0.55 8.53 8.43 2dlyA9 ASN 93 HA -0.10 0.10 0.34 -0.75 4.76 4.35 2dlyA9 ASN 93 HB2 -0.08 -0.07 0.04 -0.04 2.88 2.73 2dlyA9 ASN 93 HB3 -0.04 0.01 0.06 -0.04 2.79 2.78 2dlyA9 ASN 93 HD21 0.02 -0.07 -0.17 -0.04 7.03 6.76 2dlyA9 ASN 93 HD22 0.06 -0.04 -0.06 -0.04 7.74 7.66 2dlyA9 TYR 94 H -0.29 0.02 -1.09 -0.55 8.29 6.38 2dlyA9 TYR 94 HA -0.15 0.17 0.76 -0.75 4.56 4.59 2dlyA9 TYR 94 HB2 -0.11 0.06 0.03 -0.04 3.06 2.99 2dlyA9 TYR 94 HB3 -0.74 0.05 0.08 -0.04 2.98 2.32 2dlyA9 TYR 94 HD2 -0.40 0.02 -0.12 -0.04 7.15 6.61 2dlyA9 TYR 94 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.67 2dlyA9 TYR 95 H -0.31 0.25 0.04 -0.55 8.29 7.73 2dlyA9 TYR 95 HA -0.08 0.10 0.52 -0.75 4.56 4.35 2dlyA9 TYR 95 HB2 -0.32 0.03 0.18 -0.04 3.06 2.91 2dlyA9 TYR 95 HB3 -0.21 -0.03 0.20 -0.04 2.98 2.90 2dlyA9 TYR 95 HD2 -0.41 0.07 0.09 -0.04 7.15 6.87 2dlyA9 TYR 95 HE2 -0.50 -0.03 0.01 -0.04 6.85 6.29 2dlyA9 THR 96 H -0.17 0.22 -0.66 -0.55 8.28 7.13 2dlyA9 THR 96 HA -0.18 0.26 0.42 -0.75 4.39 4.14 2dlyA9 THR 96 HB -0.09 -0.00 0.00 -0.04 4.32 4.19 2dlyA9 THR 96 HG23 -0.22 -0.07 -0.13 -0.04 1.22 0.75 2dlyA9 THR 97 H -0.19 0.38 -0.46 -0.55 8.28 7.46 2dlyA9 THR 97 HA -0.10 0.13 0.70 -0.75 4.39 4.36 2dlyA9 THR 97 HB -0.14 -0.07 0.07 -0.04 4.32 4.13 2dlyA9 THR 97 HG23 -0.16 -0.02 0.02 -0.04 1.22 1.02 2dlyA9 THR 98 H -0.14 0.23 -0.00 -0.55 8.28 7.82 2dlyA9 THR 98 HA -0.05 0.15 0.53 -0.75 4.39 4.26 2dlyA9 THR 98 HB -0.08 0.14 -0.16 -0.04 4.32 4.18 2dlyA9 THR 98 HG23 -0.13 -0.03 -0.09 -0.04 1.22 0.92 2dlyA9 SER 99 H -0.02 0.17 -0.02 -0.55 8.46 8.05 2dlyA9 SER 99 HA -0.01 0.24 0.80 -0.75 4.49 4.76 2dlyA9 SER 99 HB2 -0.06 0.11 -0.43 -0.04 3.95 3.52 2dlyA9 SER 99 HB3 -0.04 -0.06 -0.52 -0.04 3.93 3.26 2dlyA9 ASP 100 H 0.11 0.19 -0.40 -0.55 8.40 7.74 2dlyA9 ASP 100 HA 0.05 0.03 0.32 -0.75 4.63 4.27 2dlyA9 ASP 100 HB2 0.14 0.02 0.04 -0.04 2.71 2.87 2dlyA9 ASP 100 HB3 0.24 -0.02 0.12 -0.04 2.70 3.01 2dlyA9 GLY 101 H 0.02 0.19 0.25 -0.55 8.43 8.34 2dlyA9 GLY 101 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2dlyA9 GLY 101 HA3 0.01 0.06 0.63 -0.51 4.01 4.20 2dlyA9 LEU 102 H -0.10 0.15 -0.95 -0.55 8.37 6.92 2dlyA9 LEU 102 HA -0.21 -0.02 0.33 -0.75 4.35 3.69 2dlyA9 LEU 102 HB2 -0.25 -0.05 -0.10 -0.04 1.64 1.19 2dlyA9 LEU 102 HB3 -0.28 0.06 -0.02 -0.04 1.64 1.36 2dlyA9 LEU 102 HG -0.62 -0.01 -0.03 -0.04 1.64 0.93 2dlyA9 LEU 102 HD13 -1.09 -0.00 0.01 -0.04 0.93 -0.19 2dlyA9 LEU 102 HD23 -1.21 -0.03 0.01 -0.04 0.89 -0.38 2dlyA9 CYS 103 H 0.04 0.07 0.14 -0.55 8.50 8.20 2dlyA9 CYS 103 HA 0.03 0.11 0.40 -0.75 4.58 4.36 2dlyA9 CYS 103 HB2 0.17 -0.06 0.09 -0.04 2.97 3.13 2dlyA9 CYS 103 HB3 0.06 0.01 -0.01 -0.04 2.97 2.99 2dlyA9 VAL 104 H -0.02 0.06 -0.19 -0.55 8.24 7.54 2dlyA9 VAL 104 HA -0.01 0.19 0.69 -0.75 4.13 4.25 2dlyA9 VAL 104 HB 0.02 0.03 -0.15 -0.04 2.12 1.98 2dlyA9 VAL 104 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 2dlyA9 VAL 104 HG23 0.01 0.03 -0.11 -0.04 0.95 0.83 2dlyA9 LYS 105 H -0.02 0.15 0.02 -0.55 8.42 8.01 2dlyA9 LYS 105 HA -0.08 0.13 0.53 -0.75 4.32 4.15 2dlyA9 LYS 105 HB2 -0.04 -0.15 -0.17 -0.04 1.87 1.46 2dlyA9 LYS 105 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 2dlyA9 LYS 105 HG2 -0.08 0.22 -0.40 -0.04 1.46 1.15 2dlyA9 LYS 105 HG3 -0.06 -0.13 -0.49 -0.04 1.46 0.74 2dlyA9 LYS 105 HD2 -0.04 -0.06 -0.25 -0.04 1.69 1.30 2dlyA9 LYS 105 HD3 -0.06 0.22 -0.51 -0.04 1.68 1.29 2dlyA9 LYS 105 HE2 -0.05 0.21 -0.12 -0.04 2.99 3.00 2dlyA9 LYS 105 HE3 -0.03 -0.16 -0.11 -0.04 2.99 2.65 2dlyA9 LEU 106 H -0.16 0.22 0.00 -0.55 8.37 7.88 2dlyA9 LEU 106 HA -0.17 0.05 0.34 -0.75 4.35 3.81 2dlyA9 LEU 106 HB2 -0.48 0.02 -0.11 -0.04 1.64 1.03 2dlyA9 LEU 106 HB3 -1.38 -0.02 -0.11 -0.04 1.64 0.08 2dlyA9 LEU 106 HG -0.25 0.05 -0.01 -0.04 1.64 1.39 2dlyA9 LEU 106 HD13 -0.41 -0.01 -0.03 -0.04 0.93 0.43 2dlyA9 LEU 106 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.53 2dlyA9 GLU 107 H 0.06 0.14 0.20 -0.55 8.60 8.46 2dlyA9 GLU 107 HA 0.02 0.21 0.77 -0.75 4.29 4.54 2dlyA9 GLU 107 HB2 0.10 -0.12 0.22 -0.04 2.09 2.25 2dlyA9 GLU 107 HB3 0.07 -0.02 0.04 -0.04 1.99 2.03 2dlyA9 GLU 107 HG2 0.01 0.24 -0.03 -0.04 2.34 2.52 2dlyA9 GLU 107 HG3 0.04 0.07 0.11 -0.04 2.34 2.53 2dlyA9 LYS 108 H 0.25 0.13 0.05 -0.55 8.42 8.29 2dlyA9 LYS 108 HA 0.33 0.20 0.80 -0.75 4.32 4.90 2dlyA9 LYS 108 HB2 0.12 -0.03 -0.04 -0.04 1.87 1.88 2dlyA9 LYS 108 HB3 0.12 0.06 0.06 -0.04 1.79 1.99 2dlyA9 LYS 108 HG2 0.11 -0.15 -0.51 -0.04 1.46 0.86 2dlyA9 LYS 108 HG3 0.08 -0.01 -0.09 -0.04 1.46 1.41 2dlyA9 LYS 108 HD2 0.10 -0.03 0.02 -0.04 1.69 1.74 2dlyA9 LYS 108 HD3 0.12 0.33 -0.05 -0.04 1.68 2.04 2dlyA9 LYS 108 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.98 2dlyA9 LYS 108 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 2dlyA9 PRO 109 HA -1.03 0.14 0.56 -0.51 4.44 3.60 2dlyA9 PRO 109 HB2 -0.01 0.19 -0.23 -0.04 2.28 2.20 2dlyA9 PRO 109 HB3 -0.06 -0.12 0.09 -0.04 2.02 1.89 2dlyA9 PRO 109 HG2 0.05 0.07 0.04 -0.04 2.03 2.16 2dlyA9 PRO 109 HG3 0.19 -0.03 0.08 -0.04 2.03 2.23 2dlyA9 PRO 109 HD2 0.14 0.11 0.21 -0.04 3.68 4.10 2dlyA9 PRO 109 HD3 0.30 0.13 0.14 -0.04 3.65 4.19 2dlyA9 CYS 110 H -0.15 0.61 0.28 -0.55 8.50 8.69 2dlyA9 CYS 110 HA 0.02 -0.04 0.39 -0.75 4.58 4.19 2dlyA9 CYS 110 HB2 -0.07 -0.04 -0.14 -0.04 2.97 2.68 2dlyA9 CYS 110 HB3 -0.10 0.03 -0.05 -0.04 2.97 2.80 2dlyA9 LEU 111 H 0.02 0.07 0.13 -0.55 8.37 8.04 2dlyA9 LEU 111 HA 0.01 0.07 0.38 -0.75 4.35 4.06 2dlyA9 LEU 111 HB2 -0.10 0.01 0.10 -0.04 1.64 1.61 2dlyA9 LEU 111 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 2dlyA9 LEU 111 HG 0.02 0.07 -0.00 -0.04 1.64 1.69 2dlyA9 LEU 111 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 2dlyA9 LEU 111 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2dlyA9 LYS 112 H -0.03 0.10 0.09 -0.55 8.42 8.03 2dlyA9 LYS 112 HA 0.16 0.21 0.84 -0.75 4.32 4.78 2dlyA9 LYS 112 HB2 -0.13 -0.07 0.20 -0.04 1.87 1.83 2dlyA9 LYS 112 HB3 -0.16 -0.02 0.08 -0.04 1.79 1.65 2dlyA9 LYS 112 HG2 -0.83 -0.00 0.01 -0.04 1.46 0.60 2dlyA9 LYS 112 HG3 -0.36 0.16 -0.06 -0.04 1.46 1.15 2dlyA9 LYS 112 HD2 -0.29 -0.10 0.07 -0.04 1.69 1.33 2dlyA9 LYS 112 HD3 -0.30 -0.11 0.04 -0.04 1.68 1.27 2dlyA9 LYS 112 HE2 -0.88 -0.09 0.08 -0.04 2.99 2.07 2dlyA9 LYS 112 HE3 -0.66 0.12 0.20 -0.04 2.99 2.61 2dlyA9 ILE 113 H -0.02 0.28 0.00 -0.55 8.25 7.96 2dlyA9 ILE 113 HA -0.09 0.10 0.60 -0.75 4.18 4.04 2dlyA9 ILE 113 HB -0.11 0.02 0.05 -0.04 1.89 1.82 2dlyA9 ILE 113 HG12 -0.71 -0.00 -0.03 -0.04 1.49 0.71 2dlyA9 ILE 113 HG13 -0.35 -0.01 -0.14 -0.04 1.21 0.66 2dlyA9 ILE 113 HG23 -0.05 -0.05 -0.03 -0.04 0.93 0.76 2dlyA9 ILE 113 HD13 -0.43 0.03 -0.11 -0.04 0.88 0.34 2dlyA9 GLN 114 H -0.03 0.15 0.10 -0.55 8.47 8.13 2dlyA9 GLN 114 HA -0.02 0.26 0.80 -0.75 4.36 4.64 2dlyA9 GLN 114 HB2 -0.02 0.02 0.18 -0.04 2.15 2.30 2dlyA9 GLN 114 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 2dlyA9 GLN 114 HG2 -0.03 0.01 0.11 -0.04 2.40 2.45 2dlyA9 GLN 114 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 2dlyA9 GLN 114 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.92 2dlyA9 GLN 114 HE22 -0.01 0.00 0.02 -0.04 7.69 7.65 2dlyA9 VAL 115 H -0.01 0.20 -0.46 -0.55 8.24 7.42 2dlyA9 VAL 115 HA 0.01 0.02 0.20 -0.75 4.13 3.61 2dlyA9 VAL 115 HB 0.00 -0.01 -0.01 -0.04 2.12 2.07 2dlyA9 VAL 115 HG13 -0.00 -0.01 -0.32 -0.04 0.97 0.59 2dlyA9 VAL 115 HG23 0.01 0.00 0.06 -0.04 0.95 0.97 2dlyA9 SER 116 H 0.01 -0.07 -0.50 -0.55 8.46 7.35 2dlyA9 SER 116 HA 0.01 0.18 0.89 -0.75 4.49 4.81 2dlyA9 SER 116 HB2 0.00 0.13 0.01 -0.04 3.95 4.05 2dlyA9 SER 116 HB3 0.01 -0.12 0.10 -0.04 3.93 3.88 2dlyA9 GLY 117 H 0.01 0.30 0.05 -0.55 8.43 8.25 2dlyA9 GLY 117 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 2dlyA9 GLY 117 HA3 0.03 0.07 0.45 -0.51 4.01 4.05 2dlyA9 PRO 118 HA 0.01 0.12 0.37 -0.51 4.44 4.43 2dlyA9 PRO 118 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 2dlyA9 PRO 118 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2dlyA9 PRO 118 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 2dlyA9 PRO 118 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2dlyA9 PRO 118 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 2dlyA9 PRO 118 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2dlyA9 SER 119 H 0.02 -0.07 -0.88 -0.55 8.46 6.98 2dlyA9 SER 119 HA 0.01 -0.09 0.28 -0.75 4.49 3.93 2dlyA9 SER 119 HB2 0.02 0.08 -0.08 -0.04 3.95 3.93 2dlyA9 SER 119 HB3 0.02 0.01 -0.01 -0.04 3.93 3.90 2dlyA9 SER 120 H 0.00 -0.01 0.15 -0.55 8.46 8.06 2dlyA9 SER 120 HA 0.00 0.06 0.42 -0.75 4.49 4.21 2dlyA9 SER 120 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2dlyA9 SER 120 HB3 0.00 -0.03 0.02 -0.04 3.93 3.89 2dlyA9 GLY 121 H 0.00 0.06 0.10 -0.55 8.43 8.04 2dlyA9 GLY 121 HA2 0.00 0.01 0.14 -0.51 4.01 3.65 2dlyA9 GLY 121 HA3 0.01 0.23 0.52 -0.51 4.01 4.25