============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 29.441 39.039 27.825 -99.200 -91.000 PHE 31 1.000 33.824 30.488 12.744 -99.200 -91.000 HIS 35 0.900 34.289 27.553 8.569 -99.200 -91.000 PHE 38 1.000 27.855 23.565 16.559 -99.200 -91.000 TYR 48 0.840 31.660 28.289 18.316 -99.200 -91.000 PHE 78 1.000 26.810 29.353 16.723 -99.200 -91.000 PHE 84 1.000 24.620 25.946 29.477 -99.200 -91.000 TRP 112 1.040 34.041 34.361 32.683 -99.200 -91.000 TRP6 112 1.020 33.310 35.575 30.785 -99.200 -91.000 PHE 143 1.000 -3.286 20.628 16.782 -99.200 -91.000 PHE 161 1.000 18.000 37.687 12.022 -99.200 -91.000 HIS 173 0.900 15.310 35.948 3.686 -99.200 -91.000 PHE 198 1.000 1.424 34.129 2.478 -99.200 -91.000 HIS 200 0.900 -1.923 37.656 -7.887 -99.200 -91.000 TRP 203 1.040 -1.518 40.250 1.895 -99.200 -91.000 TRP6 203 1.020 -2.255 38.166 2.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d0sA1 MET 1 HA 0.01 -0.03 0.24 -0.75 4.52 3.99 3d0sA1 MET 1 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 3d0sA1 MET 1 HB3 0.01 -0.12 0.07 -0.04 2.03 1.95 3d0sA1 MET 1 HG2 0.02 0.04 0.05 -0.04 2.63 2.70 3d0sA1 MET 1 HG3 0.01 0.04 0.04 -0.04 2.56 2.61 3d0sA1 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 3d0sA1 ASP 2 H -0.01 0.16 0.12 -0.55 8.40 8.11 3d0sA1 ASP 2 HA -0.06 0.13 0.55 -0.75 4.63 4.49 3d0sA1 ASP 2 HB2 -0.04 0.00 0.07 -0.04 2.71 2.70 3d0sA1 ASP 2 HB3 -0.10 0.03 0.06 -0.04 2.70 2.65 3d0sA1 GLU 3 H -0.01 0.05 -0.22 -0.55 8.60 7.87 3d0sA1 GLU 3 HA -0.02 0.11 0.42 -0.75 4.29 4.04 3d0sA1 GLU 3 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 3d0sA1 GLU 3 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 3d0sA1 GLU 3 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 3d0sA1 GLU 3 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 3d0sA1 ILE 4 H 0.02 0.09 -0.19 -0.55 8.25 7.62 3d0sA1 ILE 4 HA 0.04 0.11 0.53 -0.75 4.18 4.12 3d0sA1 ILE 4 HB 0.05 0.14 0.19 -0.04 1.89 2.22 3d0sA1 ILE 4 HG12 0.05 0.07 0.09 -0.04 1.49 1.66 3d0sA1 ILE 4 HG13 0.03 -0.13 0.01 -0.04 1.21 1.08 3d0sA1 ILE 4 HG23 0.08 0.06 0.04 -0.04 0.93 1.08 3d0sA1 ILE 4 HD13 0.04 0.00 0.07 -0.04 0.88 0.95 3d0sA1 LEU 5 H 0.01 0.28 -0.12 -0.55 8.37 8.00 3d0sA1 LEU 5 HA 0.15 0.05 0.35 -0.75 4.35 4.14 3d0sA1 LEU 5 HB2 -0.06 -0.00 0.19 -0.04 1.64 1.73 3d0sA1 LEU 5 HB3 -0.35 0.01 -0.02 -0.04 1.64 1.24 3d0sA1 LEU 5 HG 0.41 -0.04 -0.01 -0.04 1.64 1.97 3d0sA1 LEU 5 HD13 0.16 0.02 -0.09 -0.04 0.93 0.97 3d0sA1 LEU 5 HD23 0.10 0.01 -0.04 -0.04 0.89 0.91 3d0sA1 ALA 6 H -0.10 0.53 -0.15 -0.55 8.40 8.14 3d0sA1 ALA 6 HA -0.15 0.28 0.64 -0.75 4.34 4.36 3d0sA1 ALA 6 HB3 -0.09 -0.05 0.16 -0.04 1.41 1.39 3d0sA1 ARG 7 H 0.04 0.35 -0.59 -0.55 8.46 7.70 3d0sA1 ARG 7 HA 0.06 0.09 0.75 -0.75 4.34 4.48 3d0sA1 ARG 7 HB2 0.05 0.20 0.15 -0.04 1.90 2.26 3d0sA1 ARG 7 HB3 0.06 -0.05 0.08 -0.04 1.80 1.85 3d0sA1 ARG 7 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 3d0sA1 ARG 7 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.56 3d0sA1 ARG 7 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 3d0sA1 ARG 7 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.14 3d0sA1 ALA 8 H 0.18 0.50 -0.27 -0.55 8.40 8.27 3d0sA1 ALA 8 HA 0.14 0.17 0.59 -0.75 4.34 4.49 3d0sA1 ALA 8 HB3 0.32 -0.03 0.08 -0.04 1.41 1.74 3d0sA1 GLY 9 H 0.11 0.16 0.14 -0.55 8.43 8.30 3d0sA1 GLY 9 HA2 0.08 0.09 0.28 -0.51 4.01 3.94 3d0sA1 GLY 9 HA3 0.08 -0.05 0.31 -0.51 4.01 3.83 3d0sA1 ILE 10 H 0.04 0.01 -0.17 -0.55 8.25 7.57 3d0sA1 ILE 10 HA 0.04 0.03 0.30 -0.75 4.18 3.79 3d0sA1 ILE 10 HB -0.02 -0.01 0.02 -0.04 1.89 1.84 3d0sA1 ILE 10 HG12 -0.70 -0.02 -0.13 -0.04 1.49 0.60 3d0sA1 ILE 10 HG13 -0.01 0.01 -0.26 -0.04 1.21 0.91 3d0sA1 ILE 10 HG23 -0.19 -0.01 -0.06 -0.04 0.93 0.63 3d0sA1 ILE 10 HD13 0.15 -0.00 -0.08 -0.04 0.88 0.91 3d0sA1 PHE 11 H 0.17 0.12 -0.20 -0.55 8.34 7.88 3d0sA1 PHE 11 HA 0.04 0.16 0.99 -0.75 4.62 5.06 3d0sA1 PHE 11 HB2 0.01 -0.11 0.12 -0.04 3.15 3.12 3d0sA1 PHE 11 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 3d0sA1 PHE 11 HD2 0.03 0.11 -0.01 -0.04 7.28 7.37 3d0sA1 PHE 11 HE2 0.21 0.02 -0.05 -0.04 7.38 7.52 3d0sA1 PHE 11 HZ 0.16 -0.01 -0.05 -0.04 7.32 7.38 3d0sA1 GLN 12 H 0.14 0.25 -0.14 -0.55 8.47 8.17 3d0sA1 GLN 12 HA 0.11 0.42 0.78 -0.75 4.36 4.92 3d0sA1 GLN 12 HB2 0.12 0.25 -0.26 -0.04 2.15 2.22 3d0sA1 GLN 12 HB3 0.07 -0.11 0.10 -0.04 2.02 2.04 3d0sA1 GLN 12 HG2 0.06 -0.04 -0.11 -0.04 2.40 2.27 3d0sA1 GLN 12 HG3 0.09 -0.05 -0.46 -0.04 2.39 1.93 3d0sA1 GLN 12 HE21 0.05 -0.14 -0.04 -0.04 6.97 6.80 3d0sA1 GLN 12 HE22 0.07 0.65 -0.06 -0.04 7.69 8.30 3d0sA1 GLY 13 H 0.03 0.23 0.17 -0.55 8.43 8.31 3d0sA1 GLY 13 HA2 0.00 -0.04 0.29 -0.51 4.01 3.75 3d0sA1 GLY 13 HA3 0.02 0.10 0.53 -0.51 4.01 4.14 3d0sA1 VAL 14 H 0.01 -0.01 -0.05 -0.55 8.24 7.64 3d0sA1 VAL 14 HA 0.01 0.26 0.86 -0.75 4.13 4.51 3d0sA1 VAL 14 HB 0.03 -0.08 -0.01 -0.04 2.12 2.02 3d0sA1 VAL 14 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 3d0sA1 VAL 14 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 3d0sA1 GLU 15 H -0.02 0.10 0.06 -0.55 8.60 8.19 3d0sA1 GLU 15 HA -0.03 0.29 0.86 -0.75 4.29 4.66 3d0sA1 GLU 15 HB2 -0.05 0.05 -0.03 -0.04 2.09 2.01 3d0sA1 GLU 15 HB3 -0.06 -0.27 -0.25 -0.04 1.99 1.37 3d0sA1 GLU 15 HG2 -0.04 0.11 -0.15 -0.04 2.34 2.22 3d0sA1 GLU 15 HG3 -0.07 0.09 -0.18 -0.04 2.34 2.15 3d0sA1 PRO 16 HA -0.03 0.14 0.39 -0.51 4.44 4.43 3d0sA1 PRO 16 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 3d0sA1 PRO 16 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 3d0sA1 PRO 16 HG2 -0.02 -0.10 0.12 -0.04 2.03 1.99 3d0sA1 PRO 16 HG3 -0.02 0.11 0.09 -0.04 2.03 2.16 3d0sA1 PRO 16 HD2 -0.03 0.05 0.26 -0.04 3.68 3.93 3d0sA1 PRO 16 HD3 -0.02 0.31 0.16 -0.04 3.65 4.06 3d0sA1 SER 17 H -0.03 -0.07 -0.08 -0.55 8.46 7.73 3d0sA1 SER 17 HA -0.04 0.28 0.91 -0.75 4.49 4.89 3d0sA1 SER 17 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.89 3d0sA1 SER 17 HB3 -0.02 0.02 0.02 -0.04 3.93 3.90 3d0sA1 ALA 18 H -0.04 0.08 0.05 -0.55 8.40 7.95 3d0sA1 ALA 18 HA -0.04 0.11 0.64 -0.75 4.34 4.30 3d0sA1 ALA 18 HB3 -0.05 0.05 0.13 -0.04 1.41 1.49 3d0sA1 ILE 19 H -0.07 0.18 -0.80 -0.55 8.25 7.01 3d0sA1 ILE 19 HA -0.11 0.12 0.57 -0.75 4.18 4.01 3d0sA1 ILE 19 HB -0.09 0.15 0.04 -0.04 1.89 1.94 3d0sA1 ILE 19 HG12 -0.30 0.08 0.05 -0.04 1.49 1.27 3d0sA1 ILE 19 HG13 -0.29 -0.03 0.14 -0.04 1.21 0.99 3d0sA1 ILE 19 HG23 -0.11 0.01 -0.17 -0.04 0.93 0.62 3d0sA1 ILE 19 HD13 -0.07 0.02 0.07 -0.04 0.88 0.86 3d0sA1 ALA 20 H -0.06 0.08 -0.33 -0.55 8.40 7.55 3d0sA1 ALA 20 HA -0.04 0.15 0.40 -0.75 4.34 4.10 3d0sA1 ALA 20 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 3d0sA1 ALA 21 H -0.03 0.14 -0.02 -0.55 8.40 7.94 3d0sA1 ALA 21 HA 0.02 0.11 0.42 -0.75 4.34 4.14 3d0sA1 ALA 21 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3d0sA1 LEU 22 H -0.01 0.01 -0.91 -0.55 8.37 6.91 3d0sA1 LEU 22 HA 0.18 0.20 0.78 -0.75 4.35 4.76 3d0sA1 LEU 22 HB2 -0.21 0.10 -0.07 -0.04 1.64 1.42 3d0sA1 LEU 22 HB3 -1.05 0.04 -0.05 -0.04 1.64 0.53 3d0sA1 LEU 22 HG -0.25 -0.09 -0.26 -0.04 1.64 1.01 3d0sA1 LEU 22 HD13 -0.55 0.01 -0.05 -0.04 0.93 0.30 3d0sA1 LEU 22 HD23 -0.70 0.02 -0.06 -0.04 0.89 0.12 3d0sA1 THR 23 H 0.12 0.18 0.04 -0.55 8.28 8.07 3d0sA1 THR 23 HA 0.38 0.09 0.54 -0.75 4.39 4.65 3d0sA1 THR 23 HB 0.05 0.05 0.20 -0.04 4.32 4.58 3d0sA1 THR 23 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.18 3d0sA1 LYS 24 H 0.10 0.33 -0.12 -0.55 8.42 8.18 3d0sA1 LYS 24 HA 0.07 0.19 0.54 -0.75 4.32 4.37 3d0sA1 LYS 24 HB2 0.06 -0.02 0.02 -0.04 1.87 1.88 3d0sA1 LYS 24 HB3 0.05 -0.00 0.01 -0.04 1.79 1.81 3d0sA1 LYS 24 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 3d0sA1 LYS 24 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 3d0sA1 LYS 24 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 3d0sA1 LYS 24 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 3d0sA1 LYS 24 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 3d0sA1 LYS 24 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3d0sA1 GLN 25 H 0.22 0.14 -0.78 -0.55 8.47 7.51 3d0sA1 GLN 25 HA 0.11 0.05 0.54 -0.75 4.36 4.31 3d0sA1 GLN 25 HB2 0.54 0.25 0.09 -0.04 2.15 2.98 3d0sA1 GLN 25 HB3 0.22 -0.09 0.15 -0.04 2.02 2.27 3d0sA1 GLN 25 HG2 0.15 -0.04 -0.01 -0.04 2.40 2.46 3d0sA1 GLN 25 HG3 0.23 0.16 0.20 -0.04 2.39 2.95 3d0sA1 GLN 25 HE21 0.17 -0.05 0.02 -0.04 6.97 7.08 3d0sA1 GLN 25 HE22 0.13 0.00 0.05 -0.04 7.69 7.83 3d0sA1 LEU 26 H 0.12 0.34 -0.73 -0.55 8.37 7.55 3d0sA1 LEU 26 HA -0.02 0.07 0.79 -0.75 4.35 4.43 3d0sA1 LEU 26 HB2 0.06 -0.04 0.03 -0.04 1.64 1.65 3d0sA1 LEU 26 HB3 -0.05 0.21 0.15 -0.04 1.64 1.91 3d0sA1 LEU 26 HG 0.22 0.06 -0.05 -0.04 1.64 1.83 3d0sA1 LEU 26 HD13 0.25 -0.03 -0.05 -0.04 0.93 1.06 3d0sA1 LEU 26 HD23 -0.28 0.00 -0.22 -0.04 0.89 0.35 3d0sA1 GLN 27 H -0.01 0.08 0.09 -0.55 8.47 8.08 3d0sA1 GLN 27 HA 0.01 0.14 0.81 -0.75 4.36 4.57 3d0sA1 GLN 27 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 3d0sA1 GLN 27 HB3 -0.01 -0.07 0.15 -0.04 2.02 2.05 3d0sA1 GLN 27 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 3d0sA1 GLN 27 HG3 -0.02 0.30 -0.09 -0.04 2.39 2.54 3d0sA1 GLN 27 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.88 3d0sA1 GLN 27 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 3d0sA1 PRO 28 HA 0.01 0.15 0.69 -0.51 4.44 4.78 3d0sA1 PRO 28 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.16 3d0sA1 PRO 28 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 3d0sA1 PRO 28 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 3d0sA1 PRO 28 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 3d0sA1 PRO 28 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 3d0sA1 PRO 28 HD3 0.02 0.25 0.34 -0.04 3.65 4.22 3d0sA1 VAL 29 H -0.03 0.66 0.30 -0.55 8.24 8.62 3d0sA1 VAL 29 HA -0.19 0.14 0.79 -0.75 4.13 4.11 3d0sA1 VAL 29 HB -0.28 -0.09 -0.10 -0.04 2.12 1.61 3d0sA1 VAL 29 HG13 -0.50 0.02 -0.08 -0.04 0.97 0.37 3d0sA1 VAL 29 HG23 0.05 0.03 -0.34 -0.04 0.95 0.66 3d0sA1 ASP 30 H -0.28 0.20 0.14 -0.55 8.40 7.91 3d0sA1 ASP 30 HA -0.15 0.29 1.12 -0.75 4.63 5.14 3d0sA1 ASP 30 HB2 -0.12 -0.03 0.13 -0.04 2.71 2.65 3d0sA1 ASP 30 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 3d0sA1 PHE 31 H 0.02 0.83 0.40 -0.55 8.34 9.03 3d0sA1 PHE 31 HA -0.25 0.18 0.90 -0.75 4.62 4.69 3d0sA1 PHE 31 HB2 -0.07 -0.06 0.12 -0.04 3.15 3.10 3d0sA1 PHE 31 HB3 -0.22 0.07 0.04 -0.04 3.06 2.92 3d0sA1 PHE 31 HD2 -0.41 0.02 -0.11 -0.04 7.28 6.73 3d0sA1 PHE 31 HE2 0.05 0.00 -0.14 -0.04 7.38 7.25 3d0sA1 PHE 31 HZ 0.13 0.00 -0.13 -0.04 7.32 7.28 3d0sA1 PRO 32 HA 0.03 0.01 0.58 -0.51 4.44 4.55 3d0sA1 PRO 32 HB2 0.06 0.19 -0.04 -0.04 2.28 2.45 3d0sA1 PRO 32 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 3d0sA1 PRO 32 HG2 0.18 0.02 -0.08 -0.04 2.03 2.10 3d0sA1 PRO 32 HG3 0.10 0.04 0.02 -0.04 2.03 2.15 3d0sA1 PRO 32 HD2 -0.18 0.09 0.23 -0.04 3.68 3.78 3d0sA1 PRO 32 HD3 -0.04 0.16 0.11 -0.04 3.65 3.84 3d0sA1 ARG 33 H 0.03 0.04 0.02 -0.55 8.46 8.00 3d0sA1 ARG 33 HA 0.02 0.22 0.16 -0.75 4.34 3.98 3d0sA1 ARG 33 HB2 0.01 -0.11 -0.13 -0.04 1.90 1.62 3d0sA1 ARG 33 HB3 0.01 0.00 -0.06 -0.04 1.80 1.71 3d0sA1 ARG 33 HG2 -0.01 0.06 -0.29 -0.04 1.67 1.39 3d0sA1 ARG 33 HG3 -0.01 0.01 -0.66 -0.04 1.67 0.96 3d0sA1 ARG 33 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3d0sA1 ARG 33 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.05 3d0sA1 GLY 34 H -0.01 0.31 -0.06 -0.55 8.43 8.13 3d0sA1 GLY 34 HA2 -0.03 0.16 0.32 -0.51 4.01 3.95 3d0sA1 GLY 34 HA3 -0.01 -0.00 0.39 -0.51 4.01 3.88 3d0sA1 HIS 35 H 0.06 0.13 -0.02 -0.55 8.41 8.04 3d0sA1 HIS 35 HA -0.04 0.13 0.61 -0.75 4.63 4.58 3d0sA1 HIS 35 HB2 0.03 0.11 -0.13 -0.04 3.26 3.23 3d0sA1 HIS 35 HB3 -0.08 -0.06 0.06 -0.04 3.20 3.08 3d0sA1 HIS 35 HD2 -0.41 -0.11 -0.55 -0.04 6.97 5.86 3d0sA1 HIS 35 HE1 0.12 -0.02 -0.01 -0.04 7.75 7.79 3d0sA1 THR 36 H -0.46 0.19 0.12 -0.55 8.28 7.58 3d0sA1 THR 36 HA -0.23 0.09 0.75 -0.75 4.39 4.24 3d0sA1 THR 36 HB -0.21 0.01 0.14 -0.04 4.32 4.21 3d0sA1 THR 36 HG23 -0.12 -0.01 -0.24 -0.04 1.22 0.81 3d0sA1 VAL 37 H -0.34 0.41 0.39 -0.55 8.24 8.15 3d0sA1 VAL 37 HA -0.24 0.06 0.45 -0.75 4.13 3.65 3d0sA1 VAL 37 HB -0.55 -0.03 0.03 -0.04 2.12 1.53 3d0sA1 VAL 37 HG13 -0.64 -0.01 -0.14 -0.04 0.97 0.15 3d0sA1 VAL 37 HG23 -0.83 -0.00 -0.09 -0.04 0.95 -0.01 3d0sA1 PHE 38 H -0.44 0.35 0.20 -0.55 8.34 7.90 3d0sA1 PHE 38 HA -0.02 0.13 0.27 -0.75 4.62 4.25 3d0sA1 PHE 38 HB2 0.03 0.06 0.14 -0.04 3.15 3.33 3d0sA1 PHE 38 HB3 0.05 0.15 0.15 -0.04 3.06 3.37 3d0sA1 PHE 38 HD2 0.06 0.13 -0.27 -0.04 7.28 7.16 3d0sA1 PHE 38 HE2 0.19 0.03 -0.23 -0.04 7.38 7.33 3d0sA1 PHE 38 HZ 0.27 -0.17 -0.07 -0.04 7.32 7.31 3d0sA1 ALA 39 H 0.18 0.22 0.16 -0.55 8.40 8.41 3d0sA1 ALA 39 HA 0.05 0.07 0.90 -0.75 4.34 4.61 3d0sA1 ALA 39 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 3d0sA1 GLU 40 H 0.05 0.05 -0.02 -0.55 8.60 8.14 3d0sA1 GLU 40 HA 0.08 0.04 0.08 -0.75 4.29 3.74 3d0sA1 GLU 40 HB2 0.02 -0.06 0.04 -0.04 2.09 2.06 3d0sA1 GLU 40 HB3 0.03 0.09 -0.17 -0.04 1.99 1.90 3d0sA1 GLU 40 HG2 0.04 0.22 -0.25 -0.04 2.34 2.30 3d0sA1 GLU 40 HG3 0.05 -0.17 -0.22 -0.04 2.34 1.96 3d0sA1 GLY 41 H 0.03 0.67 0.16 -0.55 8.43 8.74 3d0sA1 GLY 41 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 3d0sA1 GLY 41 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 3d0sA1 GLU 42 H 0.03 0.38 -0.21 -0.55 8.60 8.26 3d0sA1 GLU 42 HA 0.01 0.13 0.72 -0.75 4.29 4.39 3d0sA1 GLU 42 HB2 0.06 0.00 0.18 -0.04 2.09 2.29 3d0sA1 GLU 42 HB3 0.03 0.12 0.13 -0.04 1.99 2.22 3d0sA1 GLU 42 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 3d0sA1 GLU 42 HG3 0.03 0.04 -0.08 -0.04 2.34 2.29 3d0sA1 PRO 43 HA -0.04 0.08 0.59 -0.51 4.44 4.55 3d0sA1 PRO 43 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.17 3d0sA1 PRO 43 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 3d0sA1 PRO 43 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 3d0sA1 PRO 43 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3d0sA1 PRO 43 HD2 0.00 0.06 0.29 -0.04 3.68 3.99 3d0sA1 PRO 43 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 3d0sA1 GLY 44 H -0.08 0.34 0.20 -0.55 8.43 8.34 3d0sA1 GLY 44 HA2 -0.06 0.02 0.28 -0.51 4.01 3.73 3d0sA1 GLY 44 HA3 -0.15 0.07 0.49 -0.51 4.01 3.92 3d0sA1 ASP 45 H -0.09 0.14 0.13 -0.55 8.40 8.03 3d0sA1 ASP 45 HA -0.14 0.31 0.60 -0.75 4.63 4.65 3d0sA1 ASP 45 HB2 -0.11 -0.22 0.31 -0.04 2.71 2.66 3d0sA1 ASP 45 HB3 -0.08 0.14 0.07 -0.04 2.70 2.79 3d0sA1 ARG 46 H -0.14 0.14 0.10 -0.55 8.46 8.01 3d0sA1 ARG 46 HA -0.26 0.31 0.98 -0.75 4.34 4.61 3d0sA1 ARG 46 HB2 -0.12 -0.11 0.00 -0.04 1.90 1.63 3d0sA1 ARG 46 HB3 -0.09 0.01 0.10 -0.04 1.80 1.77 3d0sA1 ARG 46 HG2 -1.06 0.02 -0.16 -0.04 1.67 0.43 3d0sA1 ARG 46 HG3 -0.48 0.06 0.02 -0.04 1.67 1.23 3d0sA1 ARG 46 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.01 3d0sA1 ARG 46 HD3 -0.02 0.04 -0.07 -0.04 3.22 3.13 3d0sA1 LEU 47 H -0.34 0.49 0.29 -0.55 8.37 8.27 3d0sA1 LEU 47 HA -0.17 0.23 0.86 -0.75 4.35 4.52 3d0sA1 LEU 47 HB2 -0.16 0.02 -0.08 -0.04 1.64 1.38 3d0sA1 LEU 47 HB3 -0.25 -0.02 -0.18 -0.04 1.64 1.15 3d0sA1 LEU 47 HG -0.20 -0.03 -0.15 -0.04 1.64 1.22 3d0sA1 LEU 47 HD13 -0.29 0.05 -0.11 -0.04 0.93 0.54 3d0sA1 LEU 47 HD23 -0.19 -0.01 -0.37 -0.04 0.89 0.28 3d0sA1 TYR 48 H -0.21 0.62 0.31 -0.55 8.29 8.46 3d0sA1 TYR 48 HA -0.17 0.32 1.03 -0.75 4.56 4.99 3d0sA1 TYR 48 HB2 -1.57 -0.10 -0.04 -0.04 3.06 1.31 3d0sA1 TYR 48 HB3 -0.33 0.03 -0.10 -0.04 2.98 2.55 3d0sA1 TYR 48 HD2 -0.11 0.04 -0.21 -0.04 7.15 6.83 3d0sA1 TYR 48 HE2 0.23 0.03 -0.15 -0.04 6.85 6.92 3d0sA1 ILE 49 H 0.04 0.73 0.31 -0.55 8.25 8.78 3d0sA1 ILE 49 HA 0.10 0.28 0.80 -0.75 4.18 4.60 3d0sA1 ILE 49 HB 0.09 -0.04 0.02 -0.04 1.89 1.92 3d0sA1 ILE 49 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 3d0sA1 ILE 49 HG13 -0.04 -0.09 -0.51 -0.04 1.21 0.53 3d0sA1 ILE 49 HG23 0.17 0.04 -0.27 -0.04 0.93 0.83 3d0sA1 ILE 49 HD13 -0.04 -0.00 -0.14 -0.04 0.88 0.66 3d0sA1 ILE 50 H 0.20 0.66 0.06 -0.55 8.25 8.62 3d0sA1 ILE 50 HA 0.20 0.04 0.52 -0.75 4.18 4.19 3d0sA1 ILE 50 HB 0.19 0.15 -0.20 -0.04 1.89 2.00 3d0sA1 ILE 50 HG12 0.40 -0.06 -0.27 -0.04 1.49 1.51 3d0sA1 ILE 50 HG13 0.41 0.11 -0.15 -0.04 1.21 1.54 3d0sA1 ILE 50 HG23 0.14 0.05 -0.47 -0.04 0.93 0.60 3d0sA1 ILE 50 HD13 0.15 -0.01 -0.42 -0.04 0.88 0.56 3d0sA1 ILE 51 H 0.13 0.69 0.49 -0.55 8.25 9.00 3d0sA1 ILE 51 HA 0.10 0.08 0.85 -0.75 4.18 4.45 3d0sA1 ILE 51 HB 0.07 -0.01 0.04 -0.04 1.89 1.96 3d0sA1 ILE 51 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 3d0sA1 ILE 51 HG13 0.11 -0.02 -0.22 -0.04 1.21 1.04 3d0sA1 ILE 51 HG23 0.05 -0.00 -0.03 -0.04 0.93 0.90 3d0sA1 ILE 51 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 3d0sA1 SER 52 H 0.09 0.46 0.39 -0.55 8.46 8.85 3d0sA1 SER 52 HA 0.07 0.16 0.59 -0.75 4.49 4.56 3d0sA1 SER 52 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 3d0sA1 SER 52 HB3 0.05 0.10 -0.06 -0.04 3.93 3.98 3d0sA1 GLY 53 H 0.04 0.12 0.16 -0.55 8.43 8.20 3d0sA1 GLY 53 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 3d0sA1 GLY 53 HA3 0.04 0.21 0.81 -0.51 4.01 4.56 3d0sA1 LYS 54 H -0.03 0.10 0.15 -0.55 8.42 8.09 3d0sA1 LYS 54 HA -0.01 0.45 1.03 -0.75 4.32 5.03 3d0sA1 LYS 54 HB2 -0.12 -0.12 -0.04 -0.04 1.87 1.55 3d0sA1 LYS 54 HB3 -0.11 0.04 -0.03 -0.04 1.79 1.65 3d0sA1 LYS 54 HG2 -0.26 0.14 -0.08 -0.04 1.46 1.22 3d0sA1 LYS 54 HG3 -0.21 -0.15 -0.26 -0.04 1.46 0.80 3d0sA1 LYS 54 HD2 -0.31 -0.01 -0.17 -0.04 1.69 1.16 3d0sA1 LYS 54 HD3 -0.54 0.01 -0.09 -0.04 1.68 1.02 3d0sA1 LYS 54 HE2 -1.03 0.07 0.00 -0.04 2.99 1.99 3d0sA1 LYS 54 HE3 -1.76 0.00 -0.07 -0.04 2.99 1.12 3d0sA1 VAL 55 H -0.08 0.64 0.22 -0.55 8.24 8.47 3d0sA1 VAL 55 HA -0.21 0.14 0.80 -0.75 4.13 4.10 3d0sA1 VAL 55 HB -0.42 -0.00 -0.05 -0.04 2.12 1.61 3d0sA1 VAL 55 HG13 -1.00 -0.02 -0.33 -0.04 0.97 -0.42 3d0sA1 VAL 55 HG23 -0.16 -0.00 -0.39 -0.04 0.95 0.36 3d0sA1 LYS 56 H -0.18 0.67 0.31 -0.55 8.42 8.67 3d0sA1 LYS 56 HA -0.10 0.20 1.11 -0.75 4.32 4.78 3d0sA1 LYS 56 HB2 -0.07 0.03 0.01 -0.04 1.87 1.80 3d0sA1 LYS 56 HB3 -0.07 -0.01 0.06 -0.04 1.79 1.73 3d0sA1 LYS 56 HG2 -0.13 0.24 0.12 -0.04 1.46 1.66 3d0sA1 LYS 56 HG3 -0.12 -0.08 -0.08 -0.04 1.46 1.14 3d0sA1 LYS 56 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.48 3d0sA1 LYS 56 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.53 3d0sA1 LYS 56 HE2 -0.07 0.06 -0.10 -0.04 2.99 2.83 3d0sA1 LYS 56 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 3d0sA1 ILE 57 H -0.08 0.64 0.37 -0.55 8.25 8.63 3d0sA1 ILE 57 HA -0.16 0.30 0.96 -0.75 4.18 4.53 3d0sA1 ILE 57 HB -0.03 -0.04 0.21 -0.04 1.89 1.99 3d0sA1 ILE 57 HG12 -0.17 0.04 -0.19 -0.04 1.49 1.13 3d0sA1 ILE 57 HG13 -0.03 -0.00 -0.09 -0.04 1.21 1.04 3d0sA1 ILE 57 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.80 3d0sA1 ILE 57 HD13 -0.33 -0.01 -0.14 -0.04 0.88 0.35 3d0sA1 GLY 58 H -0.06 0.61 0.43 -0.55 8.43 8.87 3d0sA1 GLY 58 HA2 -0.02 0.23 1.11 -0.51 4.01 4.82 3d0sA1 GLY 58 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.69 3d0sA1 ARG 59 H -0.01 0.69 0.43 -0.55 8.46 9.02 3d0sA1 ARG 59 HA 0.01 0.12 0.83 -0.75 4.34 4.54 3d0sA1 ARG 59 HB2 0.00 -0.04 0.03 -0.04 1.90 1.86 3d0sA1 ARG 59 HB3 0.01 0.06 0.02 -0.04 1.80 1.84 3d0sA1 ARG 59 HG2 0.01 -0.09 -0.18 -0.04 1.67 1.37 3d0sA1 ARG 59 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 3d0sA1 ARG 59 HD2 0.02 0.03 0.15 -0.04 3.22 3.38 3d0sA1 ARG 59 HD3 0.03 0.01 0.28 -0.04 3.22 3.49 3d0sA1 ARG 60 H 0.00 0.26 0.16 -0.55 8.46 8.33 3d0sA1 ARG 60 HA -0.01 0.26 0.99 -0.75 4.34 4.83 3d0sA1 ARG 60 HB2 -0.01 -0.09 -0.10 -0.04 1.90 1.66 3d0sA1 ARG 60 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 3d0sA1 ARG 60 HG2 -0.01 0.11 -0.12 -0.04 1.67 1.61 3d0sA1 ARG 60 HG3 -0.01 0.07 -0.13 -0.04 1.67 1.55 3d0sA1 ARG 60 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 3d0sA1 ARG 60 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 3d0sA1 ALA 61 H -0.01 0.75 0.18 -0.55 8.40 8.77 3d0sA1 ALA 61 HA -0.00 0.18 0.66 -0.75 4.34 4.42 3d0sA1 ALA 61 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.37 3d0sA1 PRO 62 HA -0.00 0.10 0.45 -0.51 4.44 4.48 3d0sA1 PRO 62 HB2 -0.00 -0.05 0.06 -0.04 2.28 2.25 3d0sA1 PRO 62 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 3d0sA1 PRO 62 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 3d0sA1 PRO 62 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 3d0sA1 PRO 62 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 3d0sA1 PRO 62 HD3 -0.00 0.22 0.18 -0.04 3.65 4.01 3d0sA1 ASP 63 H -0.01 0.04 -0.36 -0.55 8.40 7.53 3d0sA1 ASP 63 HA -0.01 0.22 0.71 -0.75 4.63 4.80 3d0sA1 ASP 63 HB2 -0.01 0.02 0.16 -0.04 2.71 2.85 3d0sA1 ASP 63 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 3d0sA1 GLY 64 H -0.01 0.71 -0.28 -0.55 8.43 8.30 3d0sA1 GLY 64 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 3d0sA1 GLY 64 HA3 -0.01 0.07 0.25 -0.51 4.01 3.80 3d0sA1 ARG 65 H -0.01 0.02 -0.38 -0.55 8.46 7.53 3d0sA1 ARG 65 HA -0.01 0.06 0.58 -0.75 4.34 4.22 3d0sA1 ARG 65 HB2 -0.01 -0.08 -0.02 -0.04 1.90 1.76 3d0sA1 ARG 65 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 3d0sA1 ARG 65 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 3d0sA1 ARG 65 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 3d0sA1 ARG 65 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.17 3d0sA1 ARG 65 HD3 -0.01 -0.10 -0.06 -0.04 3.22 3.01 3d0sA1 GLU 66 H -0.01 0.15 0.21 -0.55 8.60 8.41 3d0sA1 GLU 66 HA -0.01 0.29 1.09 -0.75 4.29 4.90 3d0sA1 GLU 66 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 3d0sA1 GLU 66 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.87 3d0sA1 GLU 66 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.16 3d0sA1 GLU 66 HG3 -0.02 0.06 -0.15 -0.04 2.34 2.19 3d0sA1 ASN 67 H -0.01 0.74 0.40 -0.55 8.53 9.11 3d0sA1 ASN 67 HA -0.01 0.22 0.86 -0.75 4.76 5.08 3d0sA1 ASN 67 HB2 -0.01 -0.00 -0.04 -0.04 2.88 2.79 3d0sA1 ASN 67 HB3 -0.00 -0.08 0.06 -0.04 2.79 2.73 3d0sA1 ASN 67 HD21 -0.00 0.14 -0.07 -0.04 7.03 7.06 3d0sA1 ASN 67 HD22 -0.01 0.12 0.19 -0.04 7.74 8.01 3d0sA1 LEU 68 H -0.01 0.66 -0.11 -0.55 8.37 8.37 3d0sA1 LEU 68 HA -0.02 0.15 1.08 -0.75 4.35 4.80 3d0sA1 LEU 68 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.47 3d0sA1 LEU 68 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 3d0sA1 LEU 68 HG -0.02 -0.09 -0.36 -0.04 1.64 1.12 3d0sA1 LEU 68 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 3d0sA1 LEU 68 HD23 -0.05 0.00 -0.22 -0.04 0.89 0.59 3d0sA1 LEU 69 H -0.01 0.44 0.30 -0.55 8.37 8.56 3d0sA1 LEU 69 HA 0.01 0.12 0.51 -0.75 4.35 4.24 3d0sA1 LEU 69 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 3d0sA1 LEU 69 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 3d0sA1 LEU 69 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 3d0sA1 LEU 69 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 3d0sA1 LEU 69 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.76 3d0sA1 THR 70 H -0.00 0.27 0.18 -0.55 8.28 8.18 3d0sA1 THR 70 HA 0.02 0.16 0.48 -0.75 4.39 4.30 3d0sA1 THR 70 HB 0.03 0.15 -0.30 -0.04 4.32 4.16 3d0sA1 THR 70 HG23 0.03 -0.04 -0.20 -0.04 1.22 0.96 3d0sA1 ILE 71 H 0.07 0.28 0.14 -0.55 8.25 8.18 3d0sA1 ILE 71 HA 0.01 0.12 0.98 -0.75 4.18 4.53 3d0sA1 ILE 71 HB 0.28 0.02 0.09 -0.04 1.89 2.24 3d0sA1 ILE 71 HG12 0.08 -0.00 -0.10 -0.04 1.49 1.42 3d0sA1 ILE 71 HG13 0.07 0.03 -0.07 -0.04 1.21 1.21 3d0sA1 ILE 71 HG23 0.05 0.03 -0.16 -0.04 0.93 0.81 3d0sA1 ILE 71 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 3d0sA1 MET 72 H -0.02 0.78 0.32 -0.55 8.47 9.01 3d0sA1 MET 72 HA 0.13 0.15 0.72 -0.75 4.52 4.77 3d0sA1 MET 72 HB2 -0.10 -0.06 0.01 -0.04 2.15 1.96 3d0sA1 MET 72 HB3 0.15 0.05 -0.08 -0.04 2.03 2.10 3d0sA1 MET 72 HG2 -0.04 -0.05 -0.20 -0.04 2.63 2.31 3d0sA1 MET 72 HG3 -0.10 -0.08 -0.16 -0.04 2.56 2.18 3d0sA1 MET 72 HE3 0.10 -0.01 -0.05 -0.04 2.10 2.09 3d0sA1 GLY 73 H 0.19 0.17 0.16 -0.55 8.43 8.40 3d0sA1 GLY 73 HA2 0.18 0.28 0.81 -0.51 4.01 4.77 3d0sA1 GLY 73 HA3 0.46 0.08 0.26 -0.51 4.01 4.30 3d0sA1 PRO 74 HA 0.13 0.02 0.11 -0.51 4.44 4.20 3d0sA1 PRO 74 HB2 0.12 0.03 0.08 -0.04 2.28 2.46 3d0sA1 PRO 74 HB3 0.09 0.15 0.09 -0.04 2.02 2.32 3d0sA1 PRO 74 HG2 0.11 0.02 0.12 -0.04 2.03 2.23 3d0sA1 PRO 74 HG3 0.09 -0.09 0.10 -0.04 2.03 2.09 3d0sA1 PRO 74 HD2 0.26 0.13 0.18 -0.04 3.68 4.21 3d0sA1 PRO 74 HD3 0.12 0.26 0.18 -0.04 3.65 4.17 3d0sA1 SER 75 H 0.13 0.64 0.21 -0.55 8.46 8.89 3d0sA1 SER 75 HA 0.14 -0.00 0.28 -0.75 4.49 4.15 3d0sA1 SER 75 HB2 0.09 0.14 0.05 -0.04 3.95 4.18 3d0sA1 SER 75 HB3 0.11 -0.04 -0.25 -0.04 3.93 3.71 3d0sA1 ASP 76 H 0.15 0.64 -0.39 -0.55 8.40 8.25 3d0sA1 ASP 76 HA 0.13 0.05 0.58 -0.75 4.63 4.63 3d0sA1 ASP 76 HB2 0.18 0.01 0.13 -0.04 2.71 2.99 3d0sA1 ASP 76 HB3 0.17 0.02 -0.02 -0.04 2.70 2.83 3d0sA1 MET 77 H 0.14 0.13 0.26 -0.55 8.47 8.46 3d0sA1 MET 77 HA 0.10 0.41 1.03 -0.75 4.52 5.31 3d0sA1 MET 77 HB2 0.08 -0.01 0.08 -0.04 2.15 2.26 3d0sA1 MET 77 HB3 0.11 -0.05 0.17 -0.04 2.03 2.21 3d0sA1 MET 77 HG2 0.05 -0.08 -0.20 -0.04 2.63 2.36 3d0sA1 MET 77 HG3 -0.02 0.06 -0.06 -0.04 2.56 2.50 3d0sA1 MET 77 HE3 0.16 -0.01 -0.05 -0.04 2.10 2.16 3d0sA1 PHE 78 H -0.09 0.64 0.35 -0.55 8.34 8.69 3d0sA1 PHE 78 HA 0.13 0.07 0.49 -0.75 4.62 4.56 3d0sA1 PHE 78 HB2 0.15 -0.10 0.08 -0.04 3.15 3.24 3d0sA1 PHE 78 HB3 0.10 0.13 -0.20 -0.04 3.06 3.05 3d0sA1 PHE 78 HD2 0.17 0.01 -0.28 -0.04 7.28 7.14 3d0sA1 PHE 78 HE2 -0.27 0.02 -0.23 -0.04 7.38 6.86 3d0sA1 PHE 78 HZ -0.39 0.02 -0.21 -0.04 7.32 6.70 3d0sA1 GLY 79 H 0.49 0.15 0.12 -0.55 8.43 8.65 3d0sA1 GLY 79 HA2 0.07 -0.00 0.32 -0.51 4.01 3.89 3d0sA1 GLY 79 HA3 0.20 0.25 0.63 -0.51 4.01 4.57 3d0sA1 GLU 80 H 0.08 0.09 -0.15 -0.55 8.60 8.07 3d0sA1 GLU 80 HA -0.28 0.19 0.30 -0.75 4.29 3.75 3d0sA1 GLU 80 HB2 -0.11 0.05 -0.03 -0.04 2.09 1.97 3d0sA1 GLU 80 HB3 0.02 0.02 -0.16 -0.04 1.99 1.83 3d0sA1 GLU 80 HG2 0.19 0.03 -0.35 -0.04 2.34 2.16 3d0sA1 GLU 80 HG3 0.27 0.07 -0.11 -0.04 2.34 2.52 3d0sA1 LEU 81 H -0.01 0.01 -0.21 -0.55 8.37 7.62 3d0sA1 LEU 81 HA 0.09 0.13 0.27 -0.75 4.35 4.08 3d0sA1 LEU 81 HB2 0.01 -0.05 0.03 -0.04 1.64 1.58 3d0sA1 LEU 81 HB3 0.03 0.14 -0.03 -0.04 1.64 1.74 3d0sA1 LEU 81 HG 0.09 -0.14 0.01 -0.04 1.64 1.55 3d0sA1 LEU 81 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 3d0sA1 LEU 81 HD23 0.12 0.02 -0.08 -0.04 0.89 0.91 3d0sA1 SER 82 H -0.12 0.05 -0.28 -0.55 8.46 7.57 3d0sA1 SER 82 HA -0.07 0.35 0.27 -0.75 4.49 4.29 3d0sA1 SER 82 HB2 -0.17 -0.07 -0.14 -0.04 3.95 3.53 3d0sA1 SER 82 HB3 -0.12 0.17 0.15 -0.04 3.93 4.10 3d0sA1 ILE 83 H -0.29 0.14 -0.81 -0.55 8.25 6.74 3d0sA1 ILE 83 HA -0.23 0.06 0.64 -0.75 4.18 3.89 3d0sA1 ILE 83 HB -1.04 0.18 0.01 -0.04 1.89 1.01 3d0sA1 ILE 83 HG12 -0.35 0.11 -0.16 -0.04 1.49 1.04 3d0sA1 ILE 83 HG13 -0.39 -0.04 -0.19 -0.04 1.21 0.54 3d0sA1 ILE 83 HG23 -0.39 -0.03 -0.17 -0.04 0.93 0.30 3d0sA1 ILE 83 HD13 -0.24 -0.06 -0.51 -0.04 0.88 0.03 3d0sA1 PHE 84 H -0.22 0.30 -0.14 -0.55 8.34 7.73 3d0sA1 PHE 84 HA -0.02 0.11 0.39 -0.75 4.62 4.35 3d0sA1 PHE 84 HB2 -0.01 0.03 0.02 -0.04 3.15 3.15 3d0sA1 PHE 84 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.03 3d0sA1 PHE 84 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.10 3d0sA1 PHE 84 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 3d0sA1 PHE 84 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.15 3d0sA1 ASP 85 H 0.02 0.28 -0.33 -0.55 8.40 7.82 3d0sA1 ASP 85 HA 0.04 0.13 0.74 -0.75 4.63 4.78 3d0sA1 ASP 85 HB2 0.07 -0.05 -0.15 -0.04 2.71 2.54 3d0sA1 ASP 85 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 3d0sA1 PRO 86 HA -0.05 0.16 0.46 -0.51 4.44 4.50 3d0sA1 PRO 86 HB2 -0.01 -0.04 0.06 -0.04 2.28 2.25 3d0sA1 PRO 86 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 3d0sA1 PRO 86 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.96 3d0sA1 PRO 86 HG3 -0.03 0.09 0.01 -0.04 2.03 2.06 3d0sA1 PRO 86 HD2 0.01 0.07 0.02 -0.04 3.68 3.74 3d0sA1 PRO 86 HD3 0.01 0.18 -0.58 -0.04 3.65 3.22 3d0sA1 GLY 87 H -0.05 0.30 0.34 -0.55 8.43 8.48 3d0sA1 GLY 87 HA2 -0.02 -0.05 0.25 -0.51 4.01 3.68 3d0sA1 GLY 87 HA3 -0.02 0.16 0.65 -0.51 4.01 4.29 3d0sA1 PRO 88 HA -0.05 0.05 0.40 -0.51 4.44 4.34 3d0sA1 PRO 88 HB2 -0.01 0.06 -0.16 -0.04 2.28 2.13 3d0sA1 PRO 88 HB3 -0.02 0.02 -0.11 -0.04 2.02 1.87 3d0sA1 PRO 88 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 3d0sA1 PRO 88 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 3d0sA1 PRO 88 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 3d0sA1 PRO 88 HD3 -0.02 0.08 0.16 -0.04 3.65 3.83 3d0sA1 ARG 89 H -0.07 0.78 0.22 -0.55 8.46 8.83 3d0sA1 ARG 89 HA -0.10 -0.06 0.56 -0.75 4.34 3.99 3d0sA1 ARG 89 HB2 0.01 -0.05 0.18 -0.04 1.90 2.00 3d0sA1 ARG 89 HB3 -0.00 0.06 0.07 -0.04 1.80 1.88 3d0sA1 ARG 89 HG2 -0.17 0.34 0.01 -0.04 1.67 1.80 3d0sA1 ARG 89 HG3 -0.24 -0.05 0.00 -0.04 1.67 1.35 3d0sA1 ARG 89 HD2 -1.06 -0.10 0.01 -0.04 3.22 2.03 3d0sA1 ARG 89 HD3 -0.38 -0.01 -0.03 -0.04 3.22 2.76 3d0sA1 THR 90 H 0.01 0.08 0.20 -0.55 8.28 8.03 3d0sA1 THR 90 HA 0.02 0.18 0.83 -0.75 4.39 4.66 3d0sA1 THR 90 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 3d0sA1 THR 90 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 3d0sA1 SER 91 H 0.11 0.08 0.03 -0.55 8.46 8.13 3d0sA1 SER 91 HA 0.07 0.29 0.90 -0.75 4.49 4.99 3d0sA1 SER 91 HB2 0.17 -0.15 -0.03 -0.04 3.95 3.90 3d0sA1 SER 91 HB3 0.12 0.08 -0.05 -0.04 3.93 4.04 3d0sA1 SER 92 H 0.03 0.61 0.34 -0.55 8.46 8.89 3d0sA1 SER 92 HA 0.09 0.24 0.80 -0.75 4.49 4.86 3d0sA1 SER 92 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 3d0sA1 SER 92 HB3 -0.10 0.09 0.04 -0.04 3.93 3.92 3d0sA1 ALA 93 H -0.61 0.60 0.27 -0.55 8.40 8.11 3d0sA1 ALA 93 HA -0.47 0.30 0.86 -0.75 4.34 4.27 3d0sA1 ALA 93 HB3 -1.18 -0.03 -0.01 -0.04 1.41 0.16 3d0sA1 THR 94 H -0.32 0.67 0.24 -0.55 8.28 8.32 3d0sA1 THR 94 HA -0.26 0.20 1.03 -0.75 4.39 4.61 3d0sA1 THR 94 HB -0.15 -0.03 0.01 -0.04 4.32 4.12 3d0sA1 THR 94 HG23 -0.11 0.04 -0.29 -0.04 1.22 0.81 3d0sA1 THR 95 H -0.17 0.61 0.30 -0.55 8.28 8.48 3d0sA1 THR 95 HA -0.13 0.15 0.71 -0.75 4.39 4.37 3d0sA1 THR 95 HB -0.04 -0.03 0.36 -0.04 4.32 4.56 3d0sA1 THR 95 HG23 0.02 0.16 0.14 -0.04 1.22 1.50 3d0sA1 ILE 96 H -0.08 0.65 0.41 -0.55 8.25 8.68 3d0sA1 ILE 96 HA -0.05 0.13 1.03 -0.75 4.18 4.54 3d0sA1 ILE 96 HB -0.05 0.11 0.19 -0.04 1.89 2.10 3d0sA1 ILE 96 HG12 -0.08 0.01 -0.31 -0.04 1.49 1.06 3d0sA1 ILE 96 HG13 -0.08 0.00 -0.17 -0.04 1.21 0.92 3d0sA1 ILE 96 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 3d0sA1 ILE 96 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 3d0sA1 THR 97 H -0.03 0.29 0.25 -0.55 8.28 8.24 3d0sA1 THR 97 HA -0.02 0.14 0.65 -0.75 4.39 4.40 3d0sA1 THR 97 HB -0.02 -0.01 0.22 -0.04 4.32 4.47 3d0sA1 THR 97 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 3d0sA1 GLU 98 H 0.00 0.10 0.14 -0.55 8.60 8.30 3d0sA1 GLU 98 HA 0.04 0.13 0.50 -0.75 4.29 4.21 3d0sA1 GLU 98 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3d0sA1 GLU 98 HB3 0.02 0.10 0.02 -0.04 1.99 2.09 3d0sA1 GLU 98 HG2 0.01 -0.09 0.11 -0.04 2.34 2.34 3d0sA1 GLU 98 HG3 0.01 -0.05 0.11 -0.04 2.34 2.36 3d0sA1 VAL 99 H 0.09 0.73 0.30 -0.55 8.24 8.81 3d0sA1 VAL 99 HA 0.08 0.29 1.00 -0.75 4.13 4.74 3d0sA1 VAL 99 HB 0.21 -0.04 0.07 -0.04 2.12 2.32 3d0sA1 VAL 99 HG13 0.24 0.02 -0.31 -0.04 0.97 0.87 3d0sA1 VAL 99 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 3d0sA1 ARG 100 H 0.08 0.39 0.28 -0.55 8.46 8.65 3d0sA1 ARG 100 HA 0.02 0.21 0.98 -0.75 4.34 4.80 3d0sA1 ARG 100 HB2 0.05 -0.12 0.21 -0.04 1.90 2.00 3d0sA1 ARG 100 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 3d0sA1 ARG 100 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 3d0sA1 ARG 100 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 3d0sA1 ARG 100 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 3d0sA1 ARG 100 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3d0sA1 ALA 101 H 0.06 0.79 0.39 -0.55 8.40 9.09 3d0sA1 ALA 101 HA 0.15 0.07 1.06 -0.75 4.34 4.87 3d0sA1 ALA 101 HB3 0.32 0.00 -0.12 -0.04 1.41 1.56 3d0sA1 VAL 102 H 0.13 0.64 0.39 -0.55 8.24 8.84 3d0sA1 VAL 102 HA 0.04 0.16 0.71 -0.75 4.13 4.28 3d0sA1 VAL 102 HB 0.10 -0.03 -0.14 -0.04 2.12 2.01 3d0sA1 VAL 102 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 3d0sA1 VAL 102 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 3d0sA1 SER 103 H -0.05 0.39 0.18 -0.55 8.46 8.44 3d0sA1 SER 103 HA -0.32 0.29 0.90 -0.75 4.49 4.61 3d0sA1 SER 103 HB2 -0.02 -0.04 -0.26 -0.04 3.95 3.59 3d0sA1 SER 103 HB3 -0.10 0.07 -0.02 -0.04 3.93 3.84 3d0sA1 MET 104 H -0.37 0.44 0.31 -0.55 8.47 8.30 3d0sA1 MET 104 HA -0.25 0.09 0.77 -0.75 4.52 4.38 3d0sA1 MET 104 HB2 -0.30 0.01 -0.43 -0.04 2.15 1.39 3d0sA1 MET 104 HB3 -0.33 -0.04 -0.07 -0.04 2.03 1.54 3d0sA1 MET 104 HG2 -0.48 -0.10 0.00 -0.04 2.63 2.02 3d0sA1 MET 104 HG3 -0.53 0.12 -0.01 -0.04 2.56 2.10 3d0sA1 MET 104 HE3 -0.33 0.00 -0.19 -0.04 2.10 1.54 3d0sA1 ASP 105 H -0.22 0.09 0.21 -0.55 8.40 7.93 3d0sA1 ASP 105 HA -0.21 0.46 1.28 -0.75 4.63 5.40 3d0sA1 ASP 105 HB2 -0.13 0.05 0.25 -0.04 2.71 2.85 3d0sA1 ASP 105 HB3 -0.14 0.03 0.06 -0.04 2.70 2.61 3d0sA1 ARG 106 H -0.14 0.32 0.30 -0.55 8.46 8.38 3d0sA1 ARG 106 HA -0.17 0.08 0.24 -0.75 4.34 3.74 3d0sA1 ARG 106 HB2 -0.14 0.10 0.21 -0.04 1.90 2.03 3d0sA1 ARG 106 HB3 -0.09 -0.07 0.20 -0.04 1.80 1.80 3d0sA1 ARG 106 HG2 -0.05 -0.09 -0.23 -0.04 1.67 1.25 3d0sA1 ARG 106 HG3 -0.08 0.07 0.06 -0.04 1.67 1.67 3d0sA1 ARG 106 HD2 -0.04 -0.09 0.01 -0.04 3.22 3.05 3d0sA1 ARG 106 HD3 -0.02 0.05 0.02 -0.04 3.22 3.22 3d0sA1 ASP 107 H -0.10 0.07 -0.07 -0.55 8.40 7.76 3d0sA1 ASP 107 HA -0.05 0.12 0.37 -0.75 4.63 4.32 3d0sA1 ASP 107 HB2 -0.06 -0.05 0.12 -0.04 2.71 2.68 3d0sA1 ASP 107 HB3 -0.04 0.06 0.02 -0.04 2.70 2.69 3d0sA1 ALA 108 H -0.14 0.02 -0.17 -0.55 8.40 7.56 3d0sA1 ALA 108 HA -0.15 0.06 0.47 -0.75 4.34 3.97 3d0sA1 ALA 108 HB3 -0.29 0.03 0.12 -0.04 1.41 1.23 3d0sA1 LEU 109 H -0.28 0.51 -0.09 -0.55 8.37 7.97 3d0sA1 LEU 109 HA -0.35 0.03 0.44 -0.75 4.35 3.71 3d0sA1 LEU 109 HB2 -0.26 -0.03 -0.03 -0.04 1.64 1.28 3d0sA1 LEU 109 HB3 -0.15 0.08 0.03 -0.04 1.64 1.56 3d0sA1 LEU 109 HG 0.04 0.04 -0.34 -0.04 1.64 1.33 3d0sA1 LEU 109 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 3d0sA1 LEU 109 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3d0sA1 ARG 110 H -0.06 0.74 -0.10 -0.55 8.46 8.49 3d0sA1 ARG 110 HA 0.04 0.01 0.39 -0.75 4.34 4.03 3d0sA1 ARG 110 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 3d0sA1 ARG 110 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 3d0sA1 ARG 110 HG2 0.03 -0.06 0.04 -0.04 1.67 1.65 3d0sA1 ARG 110 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 3d0sA1 ARG 110 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 3d0sA1 ARG 110 HD3 0.02 0.00 -0.01 -0.04 3.22 3.18 3d0sA1 SER 111 H -0.01 0.46 -0.22 -0.55 8.46 8.15 3d0sA1 SER 111 HA 0.08 -0.02 0.52 -0.75 4.49 4.32 3d0sA1 SER 111 HB2 0.05 0.19 0.24 -0.04 3.95 4.40 3d0sA1 SER 111 HB3 0.18 -0.07 0.03 -0.04 3.93 4.04 3d0sA1 TRP 112 H 0.24 0.49 -0.14 -0.55 7.97 8.01 3d0sA1 TRP 112 HA 0.00 0.01 0.59 -0.75 4.62 4.47 3d0sA1 TRP 112 HB2 -0.03 0.14 0.16 -0.04 3.23 3.46 3d0sA1 TRP 112 HB3 -0.02 -0.06 0.22 -0.04 3.23 3.34 3d0sA1 TRP 112 HD1 -0.00 -0.07 -0.14 -0.04 7.22 6.97 3d0sA1 TRP 112 HE1 0.01 -0.00 -0.01 -0.04 10.20 10.15 3d0sA1 TRP 112 HE3 -0.12 -0.00 -0.04 -0.04 7.59 7.38 3d0sA1 TRP 112 HZ2 0.05 0.15 0.03 -0.04 7.44 7.62 3d0sA1 TRP 112 HZ3 -0.39 -0.03 -0.12 -0.04 7.13 6.55 3d0sA1 TRP 112 HH2 0.16 0.05 -0.32 -0.04 7.19 7.05 3d0sA1 ILE 113 H 0.14 0.07 -0.43 -0.55 8.25 7.48 3d0sA1 ILE 113 HA 0.09 0.20 0.56 -0.75 4.18 4.28 3d0sA1 ILE 113 HB 0.08 0.15 0.01 -0.04 1.89 2.08 3d0sA1 ILE 113 HG12 0.09 -0.14 0.03 -0.04 1.49 1.43 3d0sA1 ILE 113 HG13 0.14 0.28 -0.49 -0.04 1.21 1.10 3d0sA1 ILE 113 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 3d0sA1 ILE 113 HD13 0.09 -0.03 -0.16 -0.04 0.88 0.74 3d0sA1 ALA 114 H 0.08 0.21 0.16 -0.55 8.40 8.30 3d0sA1 ALA 114 HA 0.03 0.09 0.32 -0.75 4.34 4.03 3d0sA1 ALA 114 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 3d0sA1 ASP 115 H 0.04 0.07 -0.22 -0.55 8.40 7.76 3d0sA1 ASP 115 HA 0.01 0.17 0.81 -0.75 4.63 4.87 3d0sA1 ASP 115 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.61 3d0sA1 ASP 115 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 3d0sA1 ARG 116 H 0.03 0.38 -0.55 -0.55 8.46 7.77 3d0sA1 ARG 116 HA 0.01 0.21 0.89 -0.75 4.34 4.70 3d0sA1 ARG 116 HB2 0.01 -0.08 0.06 -0.04 1.90 1.85 3d0sA1 ARG 116 HB3 -0.01 0.07 -0.22 -0.04 1.80 1.60 3d0sA1 ARG 116 HG2 0.01 -0.23 -0.24 -0.04 1.67 1.17 3d0sA1 ARG 116 HG3 0.06 0.20 -0.31 -0.04 1.67 1.57 3d0sA1 ARG 116 HD2 -0.13 0.02 -0.08 -0.04 3.22 2.99 3d0sA1 ARG 116 HD3 -0.08 0.02 -0.08 -0.04 3.22 3.04 3d0sA1 PRO 117 HA 0.02 0.07 0.58 -0.51 4.44 4.60 3d0sA1 PRO 117 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 3d0sA1 PRO 117 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 3d0sA1 PRO 117 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3d0sA1 PRO 117 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 3d0sA1 PRO 117 HD2 0.01 0.22 0.22 -0.04 3.68 4.09 3d0sA1 PRO 117 HD3 0.01 0.21 -0.08 -0.04 3.65 3.75 3d0sA1 GLU 118 H 0.01 0.16 -0.25 -0.55 8.60 7.97 3d0sA1 GLU 118 HA 0.01 0.06 0.49 -0.75 4.29 4.09 3d0sA1 GLU 118 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 3d0sA1 GLU 118 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 3d0sA1 GLU 118 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3d0sA1 GLU 118 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3d0sA1 ILE 119 H 0.03 0.33 -0.26 -0.55 8.25 7.80 3d0sA1 ILE 119 HA 0.05 0.26 0.63 -0.75 4.18 4.37 3d0sA1 ILE 119 HB 0.07 0.22 0.24 -0.04 1.89 2.38 3d0sA1 ILE 119 HG12 0.08 0.29 0.05 -0.04 1.49 1.88 3d0sA1 ILE 119 HG13 0.05 -0.15 0.02 -0.04 1.21 1.09 3d0sA1 ILE 119 HG23 0.10 -0.00 -0.12 -0.04 0.93 0.86 3d0sA1 ILE 119 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 3d0sA1 SER 120 H 0.02 0.21 -0.04 -0.55 8.46 8.11 3d0sA1 SER 120 HA -0.03 0.03 0.53 -0.75 4.49 4.27 3d0sA1 SER 120 HB2 -0.01 0.20 0.22 -0.04 3.95 4.33 3d0sA1 SER 120 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.82 3d0sA1 GLU 121 H -0.00 0.49 -0.12 -0.55 8.60 8.42 3d0sA1 GLU 121 HA -0.02 -0.00 0.47 -0.75 4.29 3.98 3d0sA1 GLU 121 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 3d0sA1 GLU 121 HB3 0.01 0.26 0.11 -0.04 1.99 2.32 3d0sA1 GLU 121 HG2 0.00 0.02 -0.11 -0.04 2.34 2.21 3d0sA1 GLU 121 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 3d0sA1 GLN 122 H 0.01 0.37 -0.38 -0.55 8.47 7.92 3d0sA1 GLN 122 HA 0.02 0.02 0.42 -0.75 4.36 4.07 3d0sA1 GLN 122 HB2 0.04 0.13 0.17 -0.04 2.15 2.45 3d0sA1 GLN 122 HB3 0.05 0.02 -0.03 -0.04 2.02 2.02 3d0sA1 GLN 122 HG2 0.04 -0.07 0.06 -0.04 2.40 2.38 3d0sA1 GLN 122 HG3 0.03 0.04 0.10 -0.04 2.39 2.52 3d0sA1 GLN 122 HE21 0.08 -0.26 -0.02 -0.04 6.97 6.73 3d0sA1 GLN 122 HE22 0.05 0.03 0.07 -0.04 7.69 7.80 3d0sA1 LEU 123 H -0.01 0.47 -0.16 -0.55 8.37 8.13 3d0sA1 LEU 123 HA 0.03 -0.00 0.50 -0.75 4.35 4.12 3d0sA1 LEU 123 HB2 -0.12 0.09 0.14 -0.04 1.64 1.71 3d0sA1 LEU 123 HB3 -0.11 -0.07 0.03 -0.04 1.64 1.45 3d0sA1 LEU 123 HG 0.04 0.23 0.04 -0.04 1.64 1.91 3d0sA1 LEU 123 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.94 3d0sA1 LEU 123 HD23 0.14 -0.04 -0.05 -0.04 0.89 0.90 3d0sA1 LEU 124 H -0.07 0.62 -0.12 -0.55 8.37 8.25 3d0sA1 LEU 124 HA -0.10 0.00 0.50 -0.75 4.35 4.00 3d0sA1 LEU 124 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 3d0sA1 LEU 124 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 3d0sA1 LEU 124 HG -0.13 0.07 0.03 -0.04 1.64 1.57 3d0sA1 LEU 124 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3d0sA1 LEU 124 HD23 -0.12 -0.02 -0.01 -0.04 0.89 0.71 3d0sA1 ARG 125 H -0.01 0.47 -0.25 -0.55 8.46 8.11 3d0sA1 ARG 125 HA -0.00 0.02 0.53 -0.75 4.34 4.13 3d0sA1 ARG 125 HB2 0.01 0.11 0.16 -0.04 1.90 2.13 3d0sA1 ARG 125 HB3 0.02 0.14 0.15 -0.04 1.80 2.07 3d0sA1 ARG 125 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 3d0sA1 ARG 125 HG3 0.01 -0.04 0.06 -0.04 1.67 1.65 3d0sA1 ARG 125 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 3d0sA1 ARG 125 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3d0sA1 VAL 126 H 0.02 0.46 -0.15 -0.55 8.24 8.01 3d0sA1 VAL 126 HA 0.04 0.04 0.33 -0.75 4.13 3.78 3d0sA1 VAL 126 HB 0.06 0.11 0.20 -0.04 2.12 2.45 3d0sA1 VAL 126 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.91 3d0sA1 VAL 126 HG23 0.06 0.06 0.11 -0.04 0.95 1.14 3d0sA1 LEU 127 H 0.01 0.58 -0.08 -0.55 8.37 8.33 3d0sA1 LEU 127 HA 0.05 -0.02 0.46 -0.75 4.35 4.09 3d0sA1 LEU 127 HB2 -0.03 0.09 0.10 -0.04 1.64 1.77 3d0sA1 LEU 127 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 3d0sA1 LEU 127 HG 0.01 0.19 0.06 -0.04 1.64 1.85 3d0sA1 LEU 127 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 3d0sA1 LEU 127 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93 3d0sA1 ALA 128 H -0.00 0.57 -0.24 -0.55 8.40 8.19 3d0sA1 ALA 128 HA 0.01 -0.01 0.56 -0.75 4.34 4.14 3d0sA1 ALA 128 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 3d0sA1 ARG 129 H 0.02 0.65 -0.08 -0.55 8.46 8.49 3d0sA1 ARG 129 HA 0.01 0.01 0.49 -0.75 4.34 4.10 3d0sA1 ARG 129 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 3d0sA1 ARG 129 HB3 0.03 0.09 0.13 -0.04 1.80 2.00 3d0sA1 ARG 129 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.53 3d0sA1 ARG 129 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3d0sA1 ARG 129 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3d0sA1 ARG 129 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 3d0sA1 ARG 130 H 0.03 0.58 -0.06 -0.55 8.46 8.46 3d0sA1 ARG 130 HA 0.03 0.02 0.60 -0.75 4.34 4.24 3d0sA1 ARG 130 HB2 0.05 0.08 0.18 -0.04 1.90 2.17 3d0sA1 ARG 130 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 3d0sA1 ARG 130 HG2 0.05 -0.03 0.04 -0.04 1.67 1.70 3d0sA1 ARG 130 HG3 0.05 0.10 0.09 -0.04 1.67 1.86 3d0sA1 ARG 130 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 3d0sA1 ARG 130 HD3 0.09 -0.08 -0.01 -0.04 3.22 3.18 3d0sA1 LEU 131 H 0.03 0.64 -0.08 -0.55 8.37 8.41 3d0sA1 LEU 131 HA 0.02 -0.00 0.51 -0.75 4.35 4.13 3d0sA1 LEU 131 HB2 0.01 0.11 0.23 -0.04 1.64 1.94 3d0sA1 LEU 131 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.57 3d0sA1 LEU 131 HG 0.02 0.07 0.07 -0.04 1.64 1.76 3d0sA1 LEU 131 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3d0sA1 LEU 131 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3d0sA1 ARG 132 H 0.02 0.66 -0.10 -0.55 8.46 8.48 3d0sA1 ARG 132 HA 0.02 -0.01 0.49 -0.75 4.34 4.08 3d0sA1 ARG 132 HB2 0.01 0.08 0.17 -0.04 1.90 2.11 3d0sA1 ARG 132 HB3 0.01 0.14 0.15 -0.04 1.80 2.06 3d0sA1 ARG 132 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 3d0sA1 ARG 132 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 3d0sA1 ARG 132 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 3d0sA1 ARG 132 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3d0sA1 ARG 133 H 0.02 0.54 -0.12 -0.55 8.46 8.34 3d0sA1 ARG 133 HA 0.02 0.01 0.48 -0.75 4.34 4.09 3d0sA1 ARG 133 HB2 0.01 0.01 0.13 -0.04 1.90 2.02 3d0sA1 ARG 133 HB3 0.02 0.09 0.22 -0.04 1.80 2.09 3d0sA1 ARG 133 HG2 0.02 0.03 -0.21 -0.04 1.67 1.47 3d0sA1 ARG 133 HG3 0.01 -0.05 0.03 -0.04 1.67 1.63 3d0sA1 ARG 133 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3d0sA1 ARG 133 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 3d0sA1 THR 134 H 0.02 0.57 -0.13 -0.55 8.28 8.19 3d0sA1 THR 134 HA 0.02 0.04 0.42 -0.75 4.39 4.12 3d0sA1 THR 134 HB 0.02 0.11 0.19 -0.04 4.32 4.59 3d0sA1 THR 134 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3d0sA1 ASN 135 H 0.02 0.50 -0.21 -0.55 8.53 8.30 3d0sA1 ASN 135 HA 0.02 -0.01 0.41 -0.75 4.76 4.43 3d0sA1 ASN 135 HB2 0.02 0.15 0.21 -0.04 2.88 3.22 3d0sA1 ASN 135 HB3 0.02 -0.06 -0.00 -0.04 2.79 2.71 3d0sA1 ASN 135 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 3d0sA1 ASN 135 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.64 3d0sA1 ASN 136 H 0.02 0.68 -0.04 -0.55 8.53 8.65 3d0sA1 ASN 136 HA 0.03 -0.01 0.58 -0.75 4.76 4.61 3d0sA1 ASN 136 HB2 0.02 0.11 0.23 -0.04 2.88 3.19 3d0sA1 ASN 136 HB3 0.02 -0.05 0.02 -0.04 2.79 2.75 3d0sA1 ASN 136 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 3d0sA1 ASN 136 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 3d0sA1 ASN 137 H 0.02 0.78 -0.01 -0.55 8.53 8.78 3d0sA1 ASN 137 HA 0.02 0.00 0.59 -0.75 4.76 4.63 3d0sA1 ASN 137 HB2 0.02 0.08 0.18 -0.04 2.88 3.11 3d0sA1 ASN 137 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 3d0sA1 ASN 137 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3d0sA1 ASN 137 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 3d0sA1 LEU 138 H 0.02 0.53 -0.15 -0.55 8.37 8.23 3d0sA1 LEU 138 HA -0.00 0.01 0.49 -0.75 4.35 4.10 3d0sA1 LEU 138 HB2 0.02 0.15 0.21 -0.04 1.64 1.97 3d0sA1 LEU 138 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 3d0sA1 LEU 138 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 3d0sA1 LEU 138 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3d0sA1 LEU 138 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.87 3d0sA1 ALA 139 H 0.05 0.57 -0.08 -0.55 8.40 8.39 3d0sA1 ALA 139 HA 0.14 -0.02 0.49 -0.75 4.34 4.19 3d0sA1 ALA 139 HB3 0.11 0.03 0.15 -0.04 1.41 1.66 3d0sA1 ASP 140 H 0.05 0.48 -0.20 -0.55 8.40 8.18 3d0sA1 ASP 140 HA 0.08 -0.02 0.31 -0.75 4.63 4.24 3d0sA1 ASP 140 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 3d0sA1 ASP 140 HB3 0.04 -0.06 -0.01 -0.04 2.70 2.62 3d0sA1 LEU 141 H 0.00 0.57 -0.11 -0.55 8.37 8.29 3d0sA1 LEU 141 HA -0.01 0.02 0.46 -0.75 4.35 4.06 3d0sA1 LEU 141 HB2 -0.01 0.09 0.19 -0.04 1.64 1.86 3d0sA1 LEU 141 HB3 -0.04 0.10 0.18 -0.04 1.64 1.83 3d0sA1 LEU 141 HG -0.05 -0.04 -0.12 -0.04 1.64 1.38 3d0sA1 LEU 141 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.95 3d0sA1 LEU 141 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 3d0sA1 ILE 142 H -0.14 0.39 -0.19 -0.55 8.25 7.77 3d0sA1 ILE 142 HA -0.25 0.03 0.53 -0.75 4.18 3.74 3d0sA1 ILE 142 HB -0.91 0.06 0.13 -0.04 1.89 1.13 3d0sA1 ILE 142 HG12 -0.18 0.23 0.09 -0.04 1.49 1.59 3d0sA1 ILE 142 HG13 -0.24 -0.07 0.02 -0.04 1.21 0.88 3d0sA1 ILE 142 HG23 -0.77 -0.03 0.01 -0.04 0.93 0.09 3d0sA1 ILE 142 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 3d0sA1 PHE 143 H 0.01 0.40 -0.08 -0.55 8.34 8.12 3d0sA1 PHE 143 HA 0.01 0.16 0.66 -0.75 4.62 4.70 3d0sA1 PHE 143 HB2 0.01 0.13 0.06 -0.04 3.15 3.31 3d0sA1 PHE 143 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 3d0sA1 PHE 143 HD2 0.01 0.07 0.01 -0.04 7.28 7.32 3d0sA1 PHE 143 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.30 3d0sA1 PHE 143 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.23 3d0sA1 THR 144 H 0.07 0.69 0.08 -0.55 8.28 8.57 3d0sA1 THR 144 HA 0.09 0.07 0.93 -0.75 4.39 4.73 3d0sA1 THR 144 HB 0.06 0.12 0.11 -0.04 4.32 4.57 3d0sA1 THR 144 HG23 0.07 0.03 -0.08 -0.04 1.22 1.19 3d0sA1 ASP 145 H 0.07 0.08 0.13 -0.55 8.40 8.12 3d0sA1 ASP 145 HA 0.03 0.21 0.54 -0.75 4.63 4.66 3d0sA1 ASP 145 HB2 0.04 -0.09 0.17 -0.04 2.71 2.79 3d0sA1 ASP 145 HB3 0.05 0.10 0.10 -0.04 2.70 2.91 3d0sA1 VAL 146 H 0.02 0.13 0.15 -0.55 8.24 7.99 3d0sA1 VAL 146 HA 0.03 0.18 0.26 -0.75 4.13 3.85 3d0sA1 VAL 146 HB -0.00 -0.00 0.11 -0.04 2.12 2.19 3d0sA1 VAL 146 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 3d0sA1 VAL 146 HG23 0.00 0.02 0.05 -0.04 0.95 0.99 3d0sA1 PRO 147 HA 0.06 0.02 0.50 -0.51 4.44 4.50 3d0sA1 PRO 147 HB2 0.19 0.10 -0.02 -0.04 2.28 2.51 3d0sA1 PRO 147 HB3 0.05 0.03 0.08 -0.04 2.02 2.13 3d0sA1 PRO 147 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 3d0sA1 PRO 147 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 3d0sA1 PRO 147 HD2 0.05 0.07 -0.01 -0.04 3.68 3.74 3d0sA1 PRO 147 HD3 0.01 0.06 0.13 -0.04 3.65 3.81 3d0sA1 GLY 148 H 0.12 0.13 -0.35 -0.55 8.43 7.78 3d0sA1 GLY 148 HA2 0.15 0.07 0.29 -0.51 4.01 4.01 3d0sA1 GLY 148 HA3 0.10 0.11 0.29 -0.51 4.01 4.01 3d0sA1 ARG 149 H 0.08 0.47 -0.22 -0.55 8.46 8.24 3d0sA1 ARG 149 HA 0.06 0.05 0.49 -0.75 4.34 4.18 3d0sA1 ARG 149 HB2 0.04 0.00 0.07 -0.04 1.90 1.97 3d0sA1 ARG 149 HB3 0.04 0.03 -0.01 -0.04 1.80 1.81 3d0sA1 ARG 149 HG2 0.04 -0.06 -0.11 -0.04 1.67 1.50 3d0sA1 ARG 149 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.48 3d0sA1 ARG 149 HD2 0.02 0.26 -0.20 -0.04 3.22 3.26 3d0sA1 ARG 149 HD3 0.02 -0.12 -0.30 -0.04 3.22 2.78 3d0sA1 VAL 150 H 0.11 0.56 -0.07 -0.55 8.24 8.28 3d0sA1 VAL 150 HA 0.08 0.01 0.44 -0.75 4.13 3.91 3d0sA1 VAL 150 HB 0.24 0.11 0.15 -0.04 2.12 2.57 3d0sA1 VAL 150 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.92 3d0sA1 VAL 150 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 3d0sA1 ALA 151 H 0.28 0.65 -0.16 -0.55 8.40 8.63 3d0sA1 ALA 151 HA 0.10 -0.08 0.27 -0.75 4.34 3.88 3d0sA1 ALA 151 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 3d0sA1 LYS 152 H 0.07 0.64 -0.09 -0.55 8.42 8.48 3d0sA1 LYS 152 HA 0.02 -0.02 0.43 -0.75 4.32 3.99 3d0sA1 LYS 152 HB2 0.04 0.11 0.21 -0.04 1.87 2.19 3d0sA1 LYS 152 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 3d0sA1 LYS 152 HG2 0.02 -0.08 0.03 -0.04 1.46 1.39 3d0sA1 LYS 152 HG3 0.03 0.07 0.13 -0.04 1.46 1.65 3d0sA1 LYS 152 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 3d0sA1 LYS 152 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 3d0sA1 LYS 152 HE2 0.04 0.45 0.14 -0.04 2.99 3.58 3d0sA1 LYS 152 HE3 0.05 -0.09 0.01 -0.04 2.99 2.92 3d0sA1 GLN 153 H 0.05 0.70 -0.09 -0.55 8.47 8.58 3d0sA1 GLN 153 HA 0.03 0.03 0.48 -0.75 4.36 4.15 3d0sA1 GLN 153 HB2 0.04 0.06 0.14 -0.04 2.15 2.34 3d0sA1 GLN 153 HB3 0.02 -0.10 -0.04 -0.04 2.02 1.86 3d0sA1 GLN 153 HG2 0.03 0.15 0.06 -0.04 2.40 2.60 3d0sA1 GLN 153 HG3 0.02 -0.02 -0.14 -0.04 2.39 2.20 3d0sA1 GLN 153 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 3d0sA1 GLN 153 HE22 0.02 -0.10 -0.07 -0.04 7.69 7.50 3d0sA1 LEU 154 H 0.07 0.66 -0.13 -0.55 8.37 8.41 3d0sA1 LEU 154 HA 0.06 -0.03 0.42 -0.75 4.35 4.05 3d0sA1 LEU 154 HB2 0.07 0.17 0.08 -0.04 1.64 1.93 3d0sA1 LEU 154 HB3 0.08 -0.09 -0.07 -0.04 1.64 1.52 3d0sA1 LEU 154 HG 0.12 0.24 -0.02 -0.04 1.64 1.93 3d0sA1 LEU 154 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 3d0sA1 LEU 154 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 3d0sA1 LEU 155 H 0.02 0.61 -0.10 -0.55 8.37 8.36 3d0sA1 LEU 155 HA 0.01 -0.03 0.59 -0.75 4.35 4.17 3d0sA1 LEU 155 HB2 -0.00 0.14 0.12 -0.04 1.64 1.85 3d0sA1 LEU 155 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 3d0sA1 LEU 155 HG -0.03 0.06 -0.02 -0.04 1.64 1.60 3d0sA1 LEU 155 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3d0sA1 LEU 155 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.77 3d0sA1 GLN 156 H 0.02 0.68 -0.11 -0.55 8.47 8.52 3d0sA1 GLN 156 HA -0.01 0.03 0.54 -0.75 4.36 4.17 3d0sA1 GLN 156 HB2 0.02 0.09 0.20 -0.04 2.15 2.41 3d0sA1 GLN 156 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 3d0sA1 GLN 156 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.32 3d0sA1 GLN 156 HG3 0.01 0.06 0.02 -0.04 2.39 2.44 3d0sA1 GLN 156 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 3d0sA1 GLN 156 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.59 3d0sA1 LEU 157 H 0.05 0.75 -0.03 -0.55 8.37 8.58 3d0sA1 LEU 157 HA 0.09 0.04 0.50 -0.75 4.35 4.23 3d0sA1 LEU 157 HB2 0.10 0.13 0.18 -0.04 1.64 2.00 3d0sA1 LEU 157 HB3 0.21 -0.09 -0.06 -0.04 1.64 1.66 3d0sA1 LEU 157 HG 0.08 0.14 0.02 -0.04 1.64 1.84 3d0sA1 LEU 157 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 3d0sA1 LEU 157 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.06 3d0sA1 ALA 158 H 0.06 0.55 -0.20 -0.55 8.40 8.25 3d0sA1 ALA 158 HA 0.08 -0.06 0.35 -0.75 4.34 3.96 3d0sA1 ALA 158 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3d0sA1 GLN 159 H -0.01 0.38 -0.42 -0.55 8.47 7.88 3d0sA1 GLN 159 HA -0.02 0.00 0.37 -0.75 4.36 3.96 3d0sA1 GLN 159 HB2 -0.04 0.18 0.18 -0.04 2.15 2.43 3d0sA1 GLN 159 HB3 -0.04 -0.05 0.00 -0.04 2.02 1.89 3d0sA1 GLN 159 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.30 3d0sA1 GLN 159 HG3 -0.02 0.13 0.06 -0.04 2.39 2.52 3d0sA1 GLN 159 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3d0sA1 GLN 159 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 3d0sA1 ARG 160 H -0.13 0.29 -0.31 -0.55 8.46 7.76 3d0sA1 ARG 160 HA -0.22 0.11 0.64 -0.75 4.34 4.11 3d0sA1 ARG 160 HB2 -0.31 -0.04 0.05 -0.04 1.90 1.56 3d0sA1 ARG 160 HB3 -0.57 0.05 0.17 -0.04 1.80 1.42 3d0sA1 ARG 160 HG2 -1.06 -0.01 -0.01 -0.04 1.67 0.55 3d0sA1 ARG 160 HG3 -1.75 0.01 -0.15 -0.04 1.67 -0.26 3d0sA1 ARG 160 HD2 -0.25 0.04 0.07 -0.04 3.22 3.04 3d0sA1 ARG 160 HD3 -0.22 -0.04 0.03 -0.04 3.22 2.95 3d0sA1 PHE 161 H -0.02 0.45 0.10 -0.55 8.34 8.33 3d0sA1 PHE 161 HA 0.03 0.21 0.79 -0.75 4.62 4.89 3d0sA1 PHE 161 HB2 0.05 -0.02 -0.07 -0.04 3.15 3.06 3d0sA1 PHE 161 HB3 0.03 -0.03 0.04 -0.04 3.06 3.06 3d0sA1 PHE 161 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.22 3d0sA1 PHE 161 HE2 0.03 -0.05 -0.08 -0.04 7.38 7.24 3d0sA1 PHE 161 HZ 0.02 -0.03 -0.44 -0.04 7.32 6.84 3d0sA1 GLY 162 H 0.07 0.36 0.00 -0.55 8.43 8.32 3d0sA1 GLY 162 HA2 0.09 0.15 0.43 -0.51 4.01 4.16 3d0sA1 GLY 162 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 3d0sA1 THR 163 H 0.04 0.55 0.39 -0.55 8.28 8.72 3d0sA1 THR 163 HA 0.03 0.15 0.80 -0.75 4.39 4.61 3d0sA1 THR 163 HB 0.02 0.02 0.05 -0.04 4.32 4.37 3d0sA1 THR 163 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 3d0sA1 GLN 164 H 0.02 0.13 0.16 -0.55 8.47 8.23 3d0sA1 GLN 164 HA 0.02 0.15 0.58 -0.75 4.36 4.35 3d0sA1 GLN 164 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 3d0sA1 GLN 164 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 3d0sA1 GLN 164 HG2 0.01 -0.06 0.03 -0.04 2.40 2.33 3d0sA1 GLN 164 HG3 0.01 0.09 -0.00 -0.04 2.39 2.44 3d0sA1 GLN 164 HE21 0.00 -0.12 -0.35 -0.04 6.97 6.46 3d0sA1 GLN 164 HE22 0.01 0.37 0.01 -0.04 7.69 8.03 3d0sA1 GLU 165 H 0.01 0.94 0.15 -0.55 8.60 9.15 3d0sA1 GLU 165 HA 0.01 0.09 0.66 -0.75 4.29 4.30 3d0sA1 GLU 165 HB2 0.02 0.06 -0.09 -0.04 2.09 2.04 3d0sA1 GLU 165 HB3 0.02 -0.06 0.02 -0.04 1.99 1.92 3d0sA1 GLU 165 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.19 3d0sA1 GLU 165 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 3d0sA1 GLY 166 H 0.01 0.16 -0.02 -0.55 8.43 8.04 3d0sA1 GLY 166 HA2 0.01 0.05 0.33 -0.51 4.01 3.88 3d0sA1 GLY 166 HA3 0.01 0.02 0.43 -0.51 4.01 3.96 3d0sA1 GLY 167 H 0.01 0.13 0.18 -0.55 8.43 8.19 3d0sA1 GLY 167 HA2 0.00 0.14 0.66 -0.51 4.01 4.30 3d0sA1 GLY 167 HA3 0.00 -0.01 0.42 -0.51 4.01 3.91 3d0sA1 ALA 168 H 0.01 0.33 -0.63 -0.55 8.40 7.57 3d0sA1 ALA 168 HA 0.01 0.24 0.80 -0.75 4.34 4.63 3d0sA1 ALA 168 HB3 0.02 0.01 -0.15 -0.04 1.41 1.25 3d0sA1 LEU 169 H 0.02 0.53 0.20 -0.55 8.37 8.57 3d0sA1 LEU 169 HA 0.02 0.20 0.88 -0.75 4.35 4.70 3d0sA1 LEU 169 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.56 3d0sA1 LEU 169 HB3 0.03 -0.09 0.18 -0.04 1.64 1.71 3d0sA1 LEU 169 HG 0.03 0.00 -0.14 -0.04 1.64 1.50 3d0sA1 LEU 169 HD13 0.02 0.04 -0.24 -0.04 0.93 0.71 3d0sA1 LEU 169 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 3d0sA1 ARG 170 H 0.03 0.71 0.27 -0.55 8.46 8.91 3d0sA1 ARG 170 HA 0.04 0.08 0.81 -0.75 4.34 4.52 3d0sA1 ARG 170 HB2 0.02 -0.02 0.04 -0.04 1.90 1.89 3d0sA1 ARG 170 HB3 0.03 0.08 0.16 -0.04 1.80 2.03 3d0sA1 ARG 170 HG2 0.01 0.01 -0.10 -0.04 1.67 1.55 3d0sA1 ARG 170 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.36 3d0sA1 ARG 170 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.14 3d0sA1 ARG 170 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 3d0sA1 VAL 171 H 0.05 0.66 0.27 -0.55 8.24 8.68 3d0sA1 VAL 171 HA 0.10 0.24 0.74 -0.75 4.13 4.45 3d0sA1 VAL 171 HB 0.15 -0.12 0.21 -0.04 2.12 2.32 3d0sA1 VAL 171 HG13 0.19 0.01 -0.33 -0.04 0.97 0.81 3d0sA1 VAL 171 HG23 0.08 0.05 -0.18 -0.04 0.95 0.86 3d0sA1 THR 172 H 0.03 0.38 -0.04 -0.55 8.28 8.10 3d0sA1 THR 172 HA -0.17 0.06 0.87 -0.75 4.39 4.38 3d0sA1 THR 172 HB -0.05 0.10 0.19 -0.04 4.32 4.51 3d0sA1 THR 172 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 3d0sA1 HIS 173 H -0.62 0.27 0.22 -0.55 8.41 7.74 3d0sA1 HIS 173 HA -0.15 0.20 0.49 -0.75 4.63 4.42 3d0sA1 HIS 173 HB2 0.01 -0.02 -0.01 -0.04 3.26 3.21 3d0sA1 HIS 173 HB3 0.06 0.03 -0.07 -0.04 3.20 3.17 3d0sA1 HIS 173 HD2 0.04 0.04 -0.06 -0.04 6.97 6.95 3d0sA1 HIS 173 HE1 0.00 0.25 -0.06 -0.04 7.75 7.90 3d0sA1 ASP 174 H -0.35 0.46 0.09 -0.55 8.40 8.06 3d0sA1 ASP 174 HA -0.11 -0.03 0.32 -0.75 4.63 4.06 3d0sA1 ASP 174 HB2 -0.13 0.18 -0.10 -0.04 2.71 2.62 3d0sA1 ASP 174 HB3 -0.07 0.01 0.18 -0.04 2.70 2.78 3d0sA1 LEU 175 H 0.62 0.07 -0.31 -0.55 8.37 8.20 3d0sA1 LEU 175 HA 0.06 0.21 0.94 -0.75 4.35 4.80 3d0sA1 LEU 175 HB2 0.01 -0.02 -0.15 -0.04 1.64 1.43 3d0sA1 LEU 175 HB3 0.01 -0.12 -0.09 -0.04 1.64 1.40 3d0sA1 LEU 175 HG 0.11 0.21 -0.28 -0.04 1.64 1.64 3d0sA1 LEU 175 HD13 -0.06 -0.00 -0.20 -0.04 0.93 0.63 3d0sA1 LEU 175 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 3d0sA1 THR 176 H 0.02 0.10 0.15 -0.55 8.28 8.00 3d0sA1 THR 176 HA 0.04 0.16 0.42 -0.75 4.39 4.26 3d0sA1 THR 176 HB 0.00 0.10 0.17 -0.04 4.32 4.56 3d0sA1 THR 176 HG23 -0.00 -0.26 -0.03 -0.04 1.22 0.89 3d0sA1 GLN 177 H 0.02 0.21 0.14 -0.55 8.47 8.29 3d0sA1 GLN 177 HA -0.00 0.14 0.43 -0.75 4.36 4.18 3d0sA1 GLN 177 HB2 0.00 -0.04 0.15 -0.04 2.15 2.21 3d0sA1 GLN 177 HB3 -0.01 0.03 -0.07 -0.04 2.02 1.93 3d0sA1 GLN 177 HG2 0.00 0.03 0.04 -0.04 2.40 2.44 3d0sA1 GLN 177 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 3d0sA1 GLN 177 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.95 3d0sA1 GLN 177 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 3d0sA1 GLU 178 H -0.01 0.10 -0.13 -0.55 8.60 8.01 3d0sA1 GLU 178 HA -0.02 0.08 0.43 -0.75 4.29 4.03 3d0sA1 GLU 178 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 3d0sA1 GLU 178 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 3d0sA1 GLU 178 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 3d0sA1 GLU 178 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3d0sA1 GLU 179 H -0.01 0.02 -0.28 -0.55 8.60 7.78 3d0sA1 GLU 179 HA -0.02 0.09 0.39 -0.75 4.29 3.99 3d0sA1 GLU 179 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.08 3d0sA1 GLU 179 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 3d0sA1 GLU 179 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.33 3d0sA1 GLU 179 HG3 -0.02 -0.11 0.01 -0.04 2.34 2.18 3d0sA1 ILE 180 H -0.04 0.53 -0.23 -0.55 8.25 7.96 3d0sA1 ILE 180 HA -0.07 0.08 0.42 -0.75 4.18 3.85 3d0sA1 ILE 180 HB -0.06 0.12 0.07 -0.04 1.89 1.98 3d0sA1 ILE 180 HG12 -0.33 0.01 -0.08 -0.04 1.49 1.04 3d0sA1 ILE 180 HG13 -0.18 -0.04 -0.14 -0.04 1.21 0.81 3d0sA1 ILE 180 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 3d0sA1 ILE 180 HD13 -0.15 -0.02 -0.18 -0.04 0.88 0.49 3d0sA1 ALA 181 H -0.03 0.30 -0.31 -0.55 8.40 7.82 3d0sA1 ALA 181 HA -0.02 0.03 0.36 -0.75 4.34 3.96 3d0sA1 ALA 181 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 3d0sA1 GLN 182 H -0.02 0.44 -0.06 -0.55 8.47 8.29 3d0sA1 GLN 182 HA -0.01 0.10 0.55 -0.75 4.36 4.24 3d0sA1 GLN 182 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 3d0sA1 GLN 182 HB3 -0.02 -0.10 -0.18 -0.04 2.02 1.68 3d0sA1 GLN 182 HG2 -0.02 0.21 0.01 -0.04 2.40 2.56 3d0sA1 GLN 182 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 3d0sA1 GLN 182 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 3d0sA1 GLN 182 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3d0sA1 LEU 183 H -0.02 0.48 -0.26 -0.55 8.37 8.02 3d0sA1 LEU 183 HA -0.00 0.19 0.55 -0.75 4.35 4.33 3d0sA1 LEU 183 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 3d0sA1 LEU 183 HB3 -0.02 0.06 0.13 -0.04 1.64 1.77 3d0sA1 LEU 183 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 3d0sA1 LEU 183 HD13 0.01 0.04 -0.17 -0.04 0.93 0.78 3d0sA1 LEU 183 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.75 3d0sA1 VAL 184 H -0.01 0.46 -0.06 -0.55 8.24 8.08 3d0sA1 VAL 184 HA 0.01 0.08 0.45 -0.75 4.13 3.91 3d0sA1 VAL 184 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 3d0sA1 VAL 184 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.70 3d0sA1 VAL 184 HG23 0.01 0.06 0.01 -0.04 0.95 0.99 3d0sA1 GLY 185 H -0.01 0.42 -0.20 -0.55 8.43 8.09 3d0sA1 GLY 185 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 3d0sA1 GLY 185 HA3 -0.00 0.13 0.52 -0.51 4.01 4.14 3d0sA1 ALA 186 H -0.01 0.46 0.16 -0.55 8.40 8.47 3d0sA1 ALA 186 HA -0.01 0.15 0.70 -0.75 4.34 4.42 3d0sA1 ALA 186 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.26 3d0sA1 SER 187 H -0.01 0.14 0.13 -0.55 8.46 8.16 3d0sA1 SER 187 HA -0.02 0.13 0.33 -0.75 4.49 4.19 3d0sA1 SER 187 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 3d0sA1 SER 187 HB3 -0.02 0.14 0.16 -0.04 3.93 4.18 3d0sA1 ARG 188 H -0.02 0.20 0.20 -0.55 8.46 8.29 3d0sA1 ARG 188 HA -0.02 0.13 0.43 -0.75 4.34 4.13 3d0sA1 ARG 188 HB2 -0.02 -0.02 0.20 -0.04 1.90 2.03 3d0sA1 ARG 188 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 3d0sA1 ARG 188 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 3d0sA1 ARG 188 HG3 -0.02 0.07 0.11 -0.04 1.67 1.79 3d0sA1 ARG 188 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3d0sA1 ARG 188 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 3d0sA1 GLU 189 H -0.02 0.10 -0.08 -0.55 8.60 8.05 3d0sA1 GLU 189 HA -0.03 0.10 0.42 -0.75 4.29 4.02 3d0sA1 GLU 189 HB2 -0.02 0.07 0.09 -0.04 2.09 2.18 3d0sA1 GLU 189 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.00 3d0sA1 GLU 189 HG2 -0.03 -0.00 -0.23 -0.04 2.34 2.04 3d0sA1 GLU 189 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.18 3d0sA1 THR 190 H -0.03 0.08 -0.30 -0.55 8.28 7.48 3d0sA1 THR 190 HA -0.05 0.11 0.39 -0.75 4.39 4.09 3d0sA1 THR 190 HB -0.03 0.02 0.04 -0.04 4.32 4.31 3d0sA1 THR 190 HG23 -0.02 0.00 0.01 -0.04 1.22 1.17 3d0sA1 VAL 191 H -0.03 0.62 -0.12 -0.55 8.24 8.16 3d0sA1 VAL 191 HA -0.05 0.05 0.50 -0.75 4.13 3.88 3d0sA1 VAL 191 HB -0.03 0.06 0.09 -0.04 2.12 2.19 3d0sA1 VAL 191 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 3d0sA1 VAL 191 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 3d0sA1 ASN 192 H -0.04 0.67 -0.12 -0.55 8.53 8.50 3d0sA1 ASN 192 HA -0.05 0.01 0.41 -0.75 4.76 4.39 3d0sA1 ASN 192 HB2 -0.04 0.08 0.13 -0.04 2.88 3.01 3d0sA1 ASN 192 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.68 3d0sA1 ASN 192 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.82 3d0sA1 ASN 192 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.60 3d0sA1 LYS 193 H -0.07 0.50 -0.14 -0.55 8.42 8.16 3d0sA1 LYS 193 HA -0.10 0.01 0.46 -0.75 4.32 3.94 3d0sA1 LYS 193 HB2 -0.07 0.25 0.25 -0.04 1.87 2.26 3d0sA1 LYS 193 HB3 -0.09 0.04 0.04 -0.04 1.79 1.73 3d0sA1 LYS 193 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 3d0sA1 LYS 193 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 3d0sA1 LYS 193 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.53 3d0sA1 LYS 193 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.57 3d0sA1 LYS 193 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 3d0sA1 LYS 193 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3d0sA1 ALA 194 H -0.16 0.51 -0.15 -0.55 8.40 8.05 3d0sA1 ALA 194 HA -0.46 0.02 0.58 -0.75 4.34 3.73 3d0sA1 ALA 194 HB3 -0.35 0.02 0.08 -0.04 1.41 1.13 3d0sA1 LEU 195 H -0.19 0.63 -0.05 -0.55 8.37 8.22 3d0sA1 LEU 195 HA -0.07 -0.00 0.42 -0.75 4.35 3.95 3d0sA1 LEU 195 HB2 -0.05 0.10 0.14 -0.04 1.64 1.78 3d0sA1 LEU 195 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 3d0sA1 LEU 195 HG -0.04 0.18 0.07 -0.04 1.64 1.81 3d0sA1 LEU 195 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3d0sA1 LEU 195 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 3d0sA1 ALA 196 H -0.13 0.61 -0.21 -0.55 8.40 8.13 3d0sA1 ALA 196 HA -0.03 0.00 0.50 -0.75 4.34 4.05 3d0sA1 ALA 196 HB3 -0.08 0.03 0.08 -0.04 1.41 1.41 3d0sA1 ASP 197 H -0.21 0.50 -0.08 -0.55 8.40 8.06 3d0sA1 ASP 197 HA -0.10 0.03 0.59 -0.75 4.63 4.39 3d0sA1 ASP 197 HB2 -0.37 0.13 0.22 -0.04 2.71 2.64 3d0sA1 ASP 197 HB3 -0.15 -0.04 0.02 -0.04 2.70 2.50 3d0sA1 PHE 198 H -0.27 0.57 -0.11 -0.55 8.34 7.98 3d0sA1 PHE 198 HA -0.53 0.03 0.42 -0.75 4.62 3.78 3d0sA1 PHE 198 HB2 0.04 0.11 0.09 -0.04 3.15 3.35 3d0sA1 PHE 198 HB3 0.19 -0.09 -0.04 -0.04 3.06 3.07 3d0sA1 PHE 198 HD2 -0.09 -0.05 -0.13 -0.04 7.28 6.98 3d0sA1 PHE 198 HE2 0.12 -0.03 -0.09 -0.04 7.38 7.34 3d0sA1 PHE 198 HZ 0.14 0.09 -0.08 -0.04 7.32 7.43 3d0sA1 ALA 199 H 0.07 0.57 -0.11 -0.55 8.40 8.38 3d0sA1 ALA 199 HA 0.07 0.27 0.71 -0.75 4.34 4.62 3d0sA1 ALA 199 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 3d0sA1 HIS 200 H 0.04 0.55 -0.13 -0.55 8.41 8.33 3d0sA1 HIS 200 HA -0.06 0.03 0.53 -0.75 4.63 4.38 3d0sA1 HIS 200 HB2 -0.08 0.02 0.17 -0.04 3.26 3.33 3d0sA1 HIS 200 HB3 -0.12 0.07 0.25 -0.04 3.20 3.35 3d0sA1 HIS 200 HD2 -0.09 -0.00 -0.06 -0.04 6.97 6.77 3d0sA1 HIS 200 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66 3d0sA1 ARG 201 H -0.22 0.59 -0.01 -0.55 8.46 8.27 3d0sA1 ARG 201 HA -0.28 0.04 0.47 -0.75 4.34 3.82 3d0sA1 ARG 201 HB2 -0.99 0.10 0.17 -0.04 1.90 1.13 3d0sA1 ARG 201 HB3 -1.49 -0.06 0.03 -0.04 1.80 0.24 3d0sA1 ARG 201 HG2 -0.37 -0.04 0.04 -0.04 1.67 1.26 3d0sA1 ARG 201 HG3 -0.25 -0.01 0.05 -0.04 1.67 1.41 3d0sA1 ARG 201 HD2 -0.43 0.22 -0.06 -0.04 3.22 2.92 3d0sA1 ARG 201 HD3 -0.83 -0.05 -0.05 -0.04 3.22 2.25 3d0sA1 GLY 202 H -0.12 0.19 -0.90 -0.55 8.43 7.05 3d0sA1 GLY 202 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 3d0sA1 GLY 202 HA3 0.03 0.05 0.39 -0.51 4.01 3.97 3d0sA1 TRP 203 H 0.07 0.55 0.02 -0.55 7.97 8.06 3d0sA1 TRP 203 HA -0.01 0.07 0.58 -0.75 4.62 4.50 3d0sA1 TRP 203 HB2 0.01 0.06 0.01 -0.04 3.23 3.27 3d0sA1 TRP 203 HB3 -0.07 -0.09 -0.01 -0.04 3.23 3.02 3d0sA1 TRP 203 HD1 -0.01 0.10 -0.35 -0.04 7.22 6.92 3d0sA1 TRP 203 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.16 3d0sA1 TRP 203 HE3 -0.56 -0.03 -0.07 -0.04 7.59 6.88 3d0sA1 TRP 203 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 3d0sA1 TRP 203 HZ3 -0.37 -0.00 -0.07 -0.04 7.13 6.65 3d0sA1 TRP 203 HH2 0.01 0.00 -0.05 -0.04 7.19 7.12 3d0sA1 ILE 204 H 0.19 0.36 0.00 -0.55 8.25 8.25 3d0sA1 ILE 204 HA 0.13 0.26 0.90 -0.75 4.18 4.71 3d0sA1 ILE 204 HB 0.14 0.00 -0.08 -0.04 1.89 1.92 3d0sA1 ILE 204 HG12 0.25 -0.09 -0.43 -0.04 1.49 1.18 3d0sA1 ILE 204 HG13 0.14 -0.00 -0.45 -0.04 1.21 0.86 3d0sA1 ILE 204 HG23 0.19 -0.02 -0.29 -0.04 0.93 0.77 3d0sA1 ILE 204 HD13 0.23 0.03 -0.11 -0.04 0.88 0.99 3d0sA1 ARG 205 H 0.09 0.52 0.29 -0.55 8.46 8.81 3d0sA1 ARG 205 HA 0.06 0.16 0.71 -0.75 4.34 4.52 3d0sA1 ARG 205 HB2 0.05 0.06 -0.04 -0.04 1.90 1.92 3d0sA1 ARG 205 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 3d0sA1 ARG 205 HG2 0.04 0.06 -0.13 -0.04 1.67 1.60 3d0sA1 ARG 205 HG3 0.04 0.04 0.10 -0.04 1.67 1.81 3d0sA1 ARG 205 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 3d0sA1 ARG 205 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 3d0sA1 LEU 206 H 0.05 0.20 0.12 -0.55 8.37 8.19 3d0sA1 LEU 206 HA 0.08 0.13 0.76 -0.75 4.35 4.58 3d0sA1 LEU 206 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 3d0sA1 LEU 206 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 3d0sA1 LEU 206 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 3d0sA1 LEU 206 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3d0sA1 LEU 206 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 3d0sA1 GLU 207 H 0.05 0.77 0.24 -0.55 8.60 9.11 3d0sA1 GLU 207 HA 0.02 0.12 0.89 -0.75 4.29 4.57 3d0sA1 GLU 207 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 3d0sA1 GLU 207 HB3 0.01 -0.00 -0.01 -0.04 1.99 1.95 3d0sA1 GLU 207 HG2 0.03 0.07 -0.72 -0.04 2.34 1.68 3d0sA1 GLU 207 HG3 0.03 0.05 -0.31 -0.04 2.34 2.07 3d0sA1 GLY 208 H 0.02 0.15 0.06 -0.55 8.43 8.12 3d0sA1 GLY 208 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 3d0sA1 GLY 208 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 3d0sA1 LYS 209 H -0.06 0.16 0.14 -0.55 8.42 8.10 3d0sA1 LYS 209 HA -0.01 0.31 0.82 -0.75 4.32 4.68 3d0sA1 LYS 209 HB2 -0.11 0.03 0.13 -0.04 1.87 1.88 3d0sA1 LYS 209 HB3 -0.12 -0.20 0.13 -0.04 1.79 1.56 3d0sA1 LYS 209 HG2 0.03 0.13 -0.29 -0.04 1.46 1.29 3d0sA1 LYS 209 HG3 -0.02 -0.06 -0.14 -0.04 1.46 1.20 3d0sA1 LYS 209 HD2 -0.03 0.02 -0.09 -0.04 1.69 1.56 3d0sA1 LYS 209 HD3 -0.01 0.02 -0.54 -0.04 1.68 1.11 3d0sA1 LYS 209 HE2 0.00 0.03 -0.23 -0.04 2.99 2.75 3d0sA1 LYS 209 HE3 0.01 -0.09 -0.27 -0.04 2.99 2.60 3d0sA1 SER 210 H -0.09 0.37 -0.61 -0.55 8.46 7.57 3d0sA1 SER 210 HA -0.40 0.14 0.84 -0.75 4.49 4.32 3d0sA1 SER 210 HB2 -0.07 0.03 -0.11 -0.04 3.95 3.76 3d0sA1 SER 210 HB3 -0.13 -0.06 -0.11 -0.04 3.93 3.58 3d0sA1 VAL 211 H 0.08 0.63 0.34 -0.55 8.24 8.74 3d0sA1 VAL 211 HA 0.10 0.23 0.99 -0.75 4.13 4.69 3d0sA1 VAL 211 HB 0.18 -0.02 -0.03 -0.04 2.12 2.21 3d0sA1 VAL 211 HG13 0.21 0.01 0.02 -0.04 0.97 1.17 3d0sA1 VAL 211 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.80 3d0sA1 LEU 212 H 0.07 0.67 0.29 -0.55 8.37 8.85 3d0sA1 LEU 212 HA 0.05 0.28 1.03 -0.75 4.35 4.95 3d0sA1 LEU 212 HB2 0.04 -0.00 -0.00 -0.04 1.64 1.63 3d0sA1 LEU 212 HB3 0.05 -0.06 0.16 -0.04 1.64 1.75 3d0sA1 LEU 212 HG 0.04 -0.01 -0.35 -0.04 1.64 1.28 3d0sA1 LEU 212 HD13 0.03 0.05 -0.26 -0.04 0.93 0.70 3d0sA1 LEU 212 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 3d0sA1 ILE 213 H 0.05 0.80 0.25 -0.55 8.25 8.80 3d0sA1 ILE 213 HA 0.08 0.19 1.03 -0.75 4.18 4.73 3d0sA1 ILE 213 HB 0.03 -0.01 0.18 -0.04 1.89 2.04 3d0sA1 ILE 213 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.37 3d0sA1 ILE 213 HG13 0.07 0.00 -0.16 -0.04 1.21 1.08 3d0sA1 ILE 213 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 3d0sA1 ILE 213 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 3d0sA1 SER 214 H 0.08 0.61 0.22 -0.55 8.46 8.82 3d0sA1 SER 214 HA 0.03 0.10 0.59 -0.75 4.49 4.46 3d0sA1 SER 214 HB2 0.09 0.19 -0.02 -0.04 3.95 4.18 3d0sA1 SER 214 HB3 0.05 -0.01 0.07 -0.04 3.93 4.00 3d0sA1 ASP 215 H 0.03 0.32 0.02 -0.55 8.40 8.22 3d0sA1 ASP 215 HA -0.08 0.16 0.76 -0.75 4.63 4.71 3d0sA1 ASP 215 HB2 0.02 0.19 -0.09 -0.04 2.71 2.79 3d0sA1 ASP 215 HB3 -0.27 -0.05 0.22 -0.04 2.70 2.57 3d0sA1 SER 216 H -0.07 0.32 -0.07 -0.55 8.46 8.08 3d0sA1 SER 216 HA -0.12 0.08 0.44 -0.75 4.49 4.14 3d0sA1 SER 216 HB2 -0.07 0.03 0.02 -0.04 3.95 3.89 3d0sA1 SER 216 HB3 -0.07 0.05 0.01 -0.04 3.93 3.89 3d0sA1 GLU 217 H -0.16 0.09 -0.29 -0.55 8.60 7.70 3d0sA1 GLU 217 HA -0.15 0.12 0.38 -0.75 4.29 3.89 3d0sA1 GLU 217 HB2 -0.11 0.04 0.07 -0.04 2.09 2.05 3d0sA1 GLU 217 HB3 -0.17 -0.04 0.08 -0.04 1.99 1.83 3d0sA1 GLU 217 HG2 -0.15 0.00 -0.27 -0.04 2.34 1.88 3d0sA1 GLU 217 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.21 3d0sA1 ARG 218 H -0.46 0.15 -0.07 -0.55 8.46 7.52 3d0sA1 ARG 218 HA -0.45 0.10 0.52 -0.75 4.34 3.76 3d0sA1 ARG 218 HB2 -1.41 0.05 0.08 -0.04 1.90 0.58 3d0sA1 ARG 218 HB3 -1.39 0.03 0.02 -0.04 1.80 0.43 3d0sA1 ARG 218 HG2 -0.23 0.02 0.01 -0.04 1.67 1.43 3d0sA1 ARG 218 HG3 -0.29 -0.07 -0.00 -0.04 1.67 1.26 3d0sA1 ARG 218 HD2 -0.13 0.03 0.02 -0.04 3.22 3.09 3d0sA1 ARG 218 HD3 0.12 0.03 0.00 -0.04 3.22 3.33 3d0sA1 LEU 219 H -0.62 0.39 -0.25 -0.55 8.37 7.34 3d0sA1 LEU 219 HA -0.56 0.04 0.47 -0.75 4.35 3.54 3d0sA1 LEU 219 HB2 -0.29 0.08 0.06 -0.04 1.64 1.45 3d0sA1 LEU 219 HB3 -0.21 0.09 0.06 -0.04 1.64 1.53 3d0sA1 LEU 219 HG -0.16 0.03 -0.07 -0.04 1.64 1.40 3d0sA1 LEU 219 HD13 -0.38 -0.02 -0.04 -0.04 0.93 0.46 3d0sA1 LEU 219 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3d0sA1 ALA 220 H -0.25 0.42 -0.27 -0.55 8.40 7.76 3d0sA1 ALA 220 HA -0.10 0.05 0.30 -0.75 4.34 3.84 3d0sA1 ALA 220 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 3d0sA1 ARG 221 H -0.21 0.34 -0.19 -0.55 8.46 7.85 3d0sA1 ARG 221 HA -0.07 0.05 0.40 -0.75 4.34 3.96 3d0sA1 ARG 221 HB2 -0.17 0.10 0.17 -0.04 1.90 1.96 3d0sA1 ARG 221 HB3 -0.13 0.05 -0.00 -0.04 1.80 1.67 3d0sA1 ARG 221 HG2 -0.05 0.00 0.08 -0.04 1.67 1.67 3d0sA1 ARG 221 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.57 3d0sA1 ARG 221 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.08 3d0sA1 ARG 221 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.10 3d0sA1 ARG 222 H -0.17 0.34 -0.41 -0.55 8.46 7.66 3d0sA1 ARG 222 HA 0.06 0.04 0.47 -0.75 4.34 4.15 3d0sA1 ARG 222 HB2 0.08 0.04 0.09 -0.04 1.90 2.07 3d0sA1 ARG 222 HB3 -0.05 0.18 0.08 -0.04 1.80 1.97 3d0sA1 ARG 222 HG2 0.45 -0.05 -0.07 -0.04 1.67 1.96 3d0sA1 ARG 222 HG3 0.25 -0.03 -0.24 -0.04 1.67 1.60 3d0sA1 ARG 222 HD2 0.15 0.04 0.12 -0.04 3.22 3.49 3d0sA1 ARG 222 HD3 0.27 0.01 0.01 -0.04 3.22 3.47 3d0sA1 ALA 223 H -0.05 0.30 -0.32 -0.55 8.40 7.79 3d0sA1 ALA 223 HA 0.05 0.02 0.59 -0.75 4.34 4.25 3d0sA1 ALA 223 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3d0sA1 ARG 224 H -0.00 0.24 -0.70 -0.55 8.46 7.45 3d0sA1 ARG 224 HA 0.00 0.05 0.16 -0.75 4.34 3.80 3d0sA1 ARG 224 HB2 -0.00 0.42 0.11 -0.04 1.90 2.39 3d0sA1 ARG 224 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 3d0sA1 ARG 224 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.57 3d0sA1 ARG 224 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.66 3d0sA1 ARG 224 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.08 3d0sA1 ARG 224 HD3 -0.03 0.02 0.12 -0.04 3.22 3.29