============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 17.654 -2.930 -4.637 -99.200 -91.000 TRP 39 1.040 1.799 -3.018 0.197 -99.200 -91.000 TRP6 39 1.020 1.817 -0.681 -0.126 -99.200 -91.000 HIS 49 0.900 0.875 -12.710 -4.025 -99.200 -91.000 HIS 53 0.900 -7.448 -7.095 5.655 -99.200 -91.000 PHE 66 1.000 -5.819 -0.054 1.475 -99.200 -91.000 HIS 68 0.900 -15.073 -2.177 3.242 -99.200 -91.000 TYR 77 0.840 -2.468 2.225 5.071 -99.200 -91.000 TYR 93 0.840 -2.218 10.533 6.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl9A2 GLY 1 HA2 -0.00 -0.11 0.23 -0.51 4.01 3.62 2dl9A2 GLY 1 HA3 -0.00 0.00 0.13 -0.51 4.01 3.63 2dl9A2 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.09 2dl9A2 SER 2 HA -0.00 0.00 0.32 -0.75 4.49 4.06 2dl9A2 SER 2 HB2 -0.00 -0.07 -0.09 -0.04 3.95 3.74 2dl9A2 SER 2 HB3 -0.00 0.17 0.08 -0.04 3.93 4.14 2dl9A2 SER 3 H -0.00 -0.00 -0.21 -0.55 8.46 7.69 2dl9A2 SER 3 HA -0.01 0.19 0.72 -0.75 4.49 4.64 2dl9A2 SER 3 HB2 -0.00 0.13 -0.07 -0.04 3.95 3.96 2dl9A2 SER 3 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.81 2dl9A2 GLY 4 H -0.01 0.27 0.14 -0.55 8.43 8.29 2dl9A2 GLY 4 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2dl9A2 GLY 4 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 2dl9A2 SER 5 H -0.01 0.13 0.10 -0.55 8.46 8.13 2dl9A2 SER 5 HA -0.02 -0.02 0.33 -0.75 4.49 4.03 2dl9A2 SER 5 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2dl9A2 SER 5 HB3 -0.02 -0.00 0.12 -0.04 3.93 3.99 2dl9A2 SER 6 H -0.04 0.04 0.18 -0.55 8.46 8.10 2dl9A2 SER 6 HA -0.04 0.04 0.53 -0.75 4.49 4.27 2dl9A2 SER 6 HB2 -0.04 0.00 0.06 -0.04 3.95 3.94 2dl9A2 SER 6 HB3 -0.03 0.02 0.17 -0.04 3.93 4.04 2dl9A2 GLY 7 H -0.05 0.14 0.23 -0.55 8.43 8.21 2dl9A2 GLY 7 HA2 -0.06 0.03 0.40 -0.51 4.01 3.86 2dl9A2 GLY 7 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.77 2dl9A2 PRO 8 HA -0.24 0.09 0.26 -0.51 4.44 4.04 2dl9A2 PRO 8 HB2 0.00 -0.06 -0.03 -0.04 2.28 2.16 2dl9A2 PRO 8 HB3 -0.03 0.03 0.05 -0.04 2.02 2.02 2dl9A2 PRO 8 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.93 2dl9A2 PRO 8 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 2dl9A2 PRO 8 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 2dl9A2 PRO 8 HD3 -0.05 0.32 0.08 -0.04 3.65 3.96 2dl9A2 PHE 9 H 0.08 0.09 -0.01 -0.55 8.34 7.95 2dl9A2 PHE 9 HA -0.01 0.16 0.43 -0.75 4.62 4.45 2dl9A2 PHE 9 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.15 2dl9A2 PHE 9 HB3 -0.02 0.03 0.15 -0.04 3.06 3.17 2dl9A2 PHE 9 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 2dl9A2 PHE 9 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 2dl9A2 PHE 9 HZ -0.01 0.06 -0.17 -0.04 7.32 7.16 2dl9A2 ILE 10 H -0.00 0.57 -0.95 -0.55 8.25 7.32 2dl9A2 ILE 10 HA 0.04 0.30 0.91 -0.75 4.18 4.67 2dl9A2 ILE 10 HB 0.00 -0.05 -0.10 -0.04 1.89 1.70 2dl9A2 ILE 10 HG12 -0.01 0.13 -0.18 -0.04 1.49 1.39 2dl9A2 ILE 10 HG13 0.04 -0.19 -0.77 -0.04 1.21 0.26 2dl9A2 ILE 10 HG23 0.01 -0.05 -0.28 -0.04 0.93 0.56 2dl9A2 ILE 10 HD13 -0.04 -0.02 -0.31 -0.04 0.88 0.47 2dl9A2 MET 11 H 0.03 0.20 -0.09 -0.55 8.47 8.06 2dl9A2 MET 11 HA 0.01 0.04 0.29 -0.75 4.52 4.10 2dl9A2 MET 11 HB2 0.03 -0.04 -0.07 -0.04 2.15 2.02 2dl9A2 MET 11 HB3 0.02 -0.01 -0.04 -0.04 2.03 1.95 2dl9A2 MET 11 HG2 0.03 0.02 -0.10 -0.04 2.63 2.54 2dl9A2 MET 11 HG3 0.02 -0.01 -0.09 -0.04 2.56 2.44 2dl9A2 MET 11 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.03 2dl9A2 ASP 12 H 0.03 0.22 -0.34 -0.55 8.40 7.76 2dl9A2 ASP 12 HA 0.02 0.17 0.83 -0.75 4.63 4.91 2dl9A2 ASP 12 HB2 0.03 -0.04 -0.25 -0.04 2.71 2.41 2dl9A2 ASP 12 HB3 0.05 -0.12 -0.17 -0.04 2.70 2.41 2dl9A2 ALA 13 H 0.03 0.15 0.11 -0.55 8.40 8.14 2dl9A2 ALA 13 HA 0.03 0.14 0.92 -0.75 4.34 4.68 2dl9A2 ALA 13 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2dl9A2 PRO 14 HA 0.12 0.08 0.50 -0.51 4.44 4.62 2dl9A2 PRO 14 HB2 0.22 -0.01 -0.14 -0.04 2.28 2.31 2dl9A2 PRO 14 HB3 0.34 -0.03 -0.18 -0.04 2.02 2.11 2dl9A2 PRO 14 HG2 0.12 0.03 -0.12 -0.04 2.03 2.02 2dl9A2 PRO 14 HG3 0.20 -0.02 -0.09 -0.04 2.03 2.07 2dl9A2 PRO 14 HD2 0.03 -0.03 0.25 -0.04 3.68 3.89 2dl9A2 PRO 14 HD3 0.09 0.17 0.23 -0.04 3.65 4.10 2dl9A2 ARG 15 H 0.08 0.13 0.23 -0.55 8.46 8.35 2dl9A2 ARG 15 HA 0.07 0.19 0.90 -0.75 4.34 4.75 2dl9A2 ARG 15 HB2 0.04 -0.03 0.06 -0.04 1.90 1.94 2dl9A2 ARG 15 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 2dl9A2 ARG 15 HG2 0.04 -0.03 0.12 -0.04 1.67 1.76 2dl9A2 ARG 15 HG3 0.04 0.16 -0.28 -0.04 1.67 1.55 2dl9A2 ARG 15 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2dl9A2 ARG 15 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 2dl9A2 ASP 16 H 0.06 0.11 0.21 -0.55 8.40 8.23 2dl9A2 ASP 16 HA 0.11 0.06 0.52 -0.75 4.63 4.57 2dl9A2 ASP 16 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 2dl9A2 ASP 16 HB3 0.06 -0.05 0.22 -0.04 2.70 2.89 2dl9A2 LEU 17 H 0.08 0.63 0.42 -0.55 8.37 8.95 2dl9A2 LEU 17 HA 0.01 0.14 0.93 -0.75 4.35 4.68 2dl9A2 LEU 17 HB2 -0.01 0.14 0.00 -0.04 1.64 1.73 2dl9A2 LEU 17 HB3 -0.05 -0.05 0.09 -0.04 1.64 1.58 2dl9A2 LEU 17 HG -0.05 -0.05 -0.32 -0.04 1.64 1.18 2dl9A2 LEU 17 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.92 2dl9A2 LEU 17 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.74 2dl9A2 ASN 18 H 0.00 0.22 0.13 -0.55 8.53 8.34 2dl9A2 ASN 18 HA 0.02 0.14 1.11 -0.75 4.76 5.27 2dl9A2 ASN 18 HB2 0.01 0.03 -0.01 -0.04 2.88 2.87 2dl9A2 ASN 18 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 2dl9A2 ASN 18 HD21 0.00 0.01 0.07 -0.04 7.03 7.07 2dl9A2 ASN 18 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 2dl9A2 ILE 19 H -0.03 0.57 0.26 -0.55 8.25 8.50 2dl9A2 ILE 19 HA -0.02 0.17 0.94 -0.75 4.18 4.52 2dl9A2 ILE 19 HB -0.05 -0.02 -0.12 -0.04 1.89 1.65 2dl9A2 ILE 19 HG12 -0.03 0.25 -0.15 -0.04 1.49 1.52 2dl9A2 ILE 19 HG13 -0.02 -0.12 0.10 -0.04 1.21 1.14 2dl9A2 ILE 19 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.59 2dl9A2 ILE 19 HD13 -0.03 -0.03 -0.37 -0.04 0.88 0.41 2dl9A2 SER 20 H -0.01 0.13 0.11 -0.55 8.46 8.14 2dl9A2 SER 20 HA 0.00 0.03 0.67 -0.75 4.49 4.44 2dl9A2 SER 20 HB2 0.00 -0.03 0.03 -0.04 3.95 3.92 2dl9A2 SER 20 HB3 0.01 0.11 0.02 -0.04 3.93 4.03 2dl9A2 GLU 21 H 0.01 0.72 0.14 -0.55 8.60 8.93 2dl9A2 GLU 21 HA 0.01 -0.01 0.21 -0.75 4.29 3.75 2dl9A2 GLU 21 HB2 0.02 -0.09 -0.23 -0.04 2.09 1.75 2dl9A2 GLU 21 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2dl9A2 GLU 21 HG2 0.04 0.16 -0.24 -0.04 2.34 2.27 2dl9A2 GLU 21 HG3 0.04 -0.17 0.05 -0.04 2.34 2.21 2dl9A2 GLY 22 H 0.06 0.44 0.18 -0.55 8.43 8.55 2dl9A2 GLY 22 HA2 0.12 0.02 0.33 -0.51 4.01 3.97 2dl9A2 GLY 22 HA3 0.05 0.05 0.54 -0.51 4.01 4.14 2dl9A2 ARG 23 H 0.05 0.02 0.11 -0.55 8.46 8.08 2dl9A2 ARG 23 HA 0.03 0.19 0.87 -0.75 4.34 4.67 2dl9A2 ARG 23 HB2 0.00 0.13 -0.06 -0.04 1.90 1.93 2dl9A2 ARG 23 HB3 0.01 -0.03 0.07 -0.04 1.80 1.82 2dl9A2 ARG 23 HG2 0.01 0.14 -0.20 -0.04 1.67 1.59 2dl9A2 ARG 23 HG3 0.01 0.06 -0.54 -0.04 1.67 1.16 2dl9A2 ARG 23 HD2 0.00 -0.13 0.00 -0.04 3.22 3.06 2dl9A2 ARG 23 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2dl9A2 MET 24 H 0.02 0.10 0.16 -0.55 8.47 8.20 2dl9A2 MET 24 HA 0.05 0.38 0.67 -0.75 4.52 4.86 2dl9A2 MET 24 HB2 0.02 0.00 0.13 -0.04 2.15 2.27 2dl9A2 MET 24 HB3 0.01 -0.05 0.09 -0.04 2.03 2.05 2dl9A2 MET 24 HG2 0.01 -0.01 -0.14 -0.04 2.63 2.46 2dl9A2 MET 24 HG3 0.03 0.03 -0.07 -0.04 2.56 2.51 2dl9A2 MET 24 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2dl9A2 ALA 25 H 0.06 0.37 0.23 -0.55 8.40 8.51 2dl9A2 ALA 25 HA -0.03 0.22 0.88 -0.75 4.34 4.66 2dl9A2 ALA 25 HB3 -0.15 -0.01 -0.07 -0.04 1.41 1.14 2dl9A2 GLU 26 H -0.05 0.25 0.13 -0.55 8.60 8.39 2dl9A2 GLU 26 HA 0.01 0.37 0.60 -0.75 4.29 4.52 2dl9A2 GLU 26 HB2 -0.01 -0.02 -0.14 -0.04 2.09 1.88 2dl9A2 GLU 26 HB3 -0.02 -0.01 -0.16 -0.04 1.99 1.75 2dl9A2 GLU 26 HG2 -0.01 0.06 0.08 -0.04 2.34 2.42 2dl9A2 GLU 26 HG3 -0.00 -0.06 -0.68 -0.04 2.34 1.56 2dl9A2 LEU 27 H -0.11 0.29 0.08 -0.55 8.37 8.09 2dl9A2 LEU 27 HA 0.00 0.17 0.93 -0.75 4.35 4.70 2dl9A2 LEU 27 HB2 -0.39 -0.09 0.14 -0.04 1.64 1.27 2dl9A2 LEU 27 HB3 0.23 0.07 -0.11 -0.04 1.64 1.80 2dl9A2 LEU 27 HG -0.19 -0.03 -0.27 -0.04 1.64 1.11 2dl9A2 LEU 27 HD13 -0.39 0.01 -0.13 -0.04 0.93 0.37 2dl9A2 LEU 27 HD23 0.08 0.03 -0.12 -0.04 0.89 0.83 2dl9A2 LYS 28 H 0.06 0.18 0.07 -0.55 8.42 8.18 2dl9A2 LYS 28 HA 0.07 -0.01 0.31 -0.75 4.32 3.94 2dl9A2 LYS 28 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 2dl9A2 LYS 28 HB3 0.06 0.05 -0.14 -0.04 1.79 1.72 2dl9A2 LYS 28 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.35 2dl9A2 LYS 28 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 2dl9A2 LYS 28 HD2 0.04 0.03 -0.11 -0.04 1.69 1.60 2dl9A2 LYS 28 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 2dl9A2 LYS 28 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2dl9A2 LYS 28 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2dl9A2 CYS 29 H 0.14 0.16 0.14 -0.55 8.50 8.38 2dl9A2 CYS 29 HA 0.12 0.31 0.63 -0.75 4.58 4.88 2dl9A2 CYS 29 HB2 0.37 -0.07 -0.14 -0.04 2.97 3.09 2dl9A2 CYS 29 HB3 0.53 0.12 0.15 -0.04 2.97 3.73 2dl9A2 ARG 30 H 0.06 0.76 0.23 -0.55 8.46 8.96 2dl9A2 ARG 30 HA 0.06 0.24 0.92 -0.75 4.34 4.81 2dl9A2 ARG 30 HB2 0.04 -0.18 0.04 -0.04 1.90 1.76 2dl9A2 ARG 30 HB3 0.03 0.03 -0.08 -0.04 1.80 1.75 2dl9A2 ARG 30 HG2 0.05 -0.02 -0.47 -0.04 1.67 1.20 2dl9A2 ARG 30 HG3 0.03 -0.01 -0.18 -0.04 1.67 1.47 2dl9A2 ARG 30 HD2 0.04 0.10 -0.03 -0.04 3.22 3.28 2dl9A2 ARG 30 HD3 0.03 -0.05 -0.12 -0.04 3.22 3.05 2dl9A2 THR 31 H 0.04 0.38 0.22 -0.55 8.28 8.37 2dl9A2 THR 31 HA 0.03 0.18 1.01 -0.75 4.39 4.86 2dl9A2 THR 31 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2dl9A2 THR 31 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 2dl9A2 PRO 32 HA 0.02 0.03 0.42 -0.51 4.44 4.41 2dl9A2 PRO 32 HB2 0.04 0.12 0.05 -0.04 2.28 2.44 2dl9A2 PRO 32 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 2dl9A2 PRO 32 HG2 0.03 0.02 -0.01 -0.04 2.03 2.03 2dl9A2 PRO 32 HG3 0.15 -0.03 0.05 -0.04 2.03 2.16 2dl9A2 PRO 32 HD2 0.04 0.13 0.26 -0.04 3.68 4.08 2dl9A2 PRO 32 HD3 0.07 0.05 0.11 -0.04 3.65 3.84 2dl9A2 PRO 33 HA -0.01 0.08 0.48 -0.51 4.44 4.48 2dl9A2 PRO 33 HB2 -0.01 0.01 0.02 -0.04 2.28 2.27 2dl9A2 PRO 33 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2dl9A2 PRO 33 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 2dl9A2 PRO 33 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2dl9A2 PRO 33 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2dl9A2 PRO 33 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 2dl9A2 MET 34 H -0.02 0.12 0.19 -0.55 8.47 8.22 2dl9A2 MET 34 HA -0.02 0.00 0.35 -0.75 4.52 4.09 2dl9A2 MET 34 HB2 -0.03 0.21 0.17 -0.04 2.15 2.46 2dl9A2 MET 34 HB3 -0.03 -0.05 0.22 -0.04 2.03 2.14 2dl9A2 MET 34 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.56 2dl9A2 MET 34 HG3 -0.01 -0.01 -0.35 -0.04 2.56 2.15 2dl9A2 MET 34 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2dl9A2 SER 35 H -0.03 0.12 -0.11 -0.55 8.46 7.90 2dl9A2 SER 35 HA -0.06 0.22 0.98 -0.75 4.49 4.88 2dl9A2 SER 35 HB2 -0.03 0.25 -0.09 -0.04 3.95 4.04 2dl9A2 SER 35 HB3 -0.05 -0.03 -0.09 -0.04 3.93 3.72 2dl9A2 SER 36 H -0.04 0.57 0.30 -0.55 8.46 8.75 2dl9A2 SER 36 HA -0.01 0.08 0.79 -0.75 4.49 4.59 2dl9A2 SER 36 HB2 -0.02 0.05 0.22 -0.04 3.95 4.16 2dl9A2 SER 36 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.87 2dl9A2 VAL 37 H 0.02 0.10 0.24 -0.55 8.24 8.05 2dl9A2 VAL 37 HA -0.02 0.25 0.86 -0.75 4.13 4.46 2dl9A2 VAL 37 HB 0.11 -0.14 0.15 -0.04 2.12 2.20 2dl9A2 VAL 37 HG13 0.22 -0.01 -0.12 -0.04 0.97 1.02 2dl9A2 VAL 37 HG23 0.01 0.04 -0.04 -0.04 0.95 0.92 2dl9A2 LYS 38 H -0.13 0.50 0.37 -0.55 8.42 8.60 2dl9A2 LYS 38 HA 0.10 0.14 0.95 -0.75 4.32 4.76 2dl9A2 LYS 38 HB2 -0.06 0.06 -0.03 -0.04 1.87 1.80 2dl9A2 LYS 38 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 2dl9A2 LYS 38 HG2 0.03 0.11 -0.19 -0.04 1.46 1.38 2dl9A2 LYS 38 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.23 2dl9A2 LYS 38 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.54 2dl9A2 LYS 38 HD3 0.06 0.21 -0.09 -0.04 1.68 1.83 2dl9A2 LYS 38 HE2 0.04 -0.01 -0.15 -0.04 2.99 2.83 2dl9A2 LYS 38 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.88 2dl9A2 TRP 39 H 0.21 0.82 0.26 -0.55 7.97 8.71 2dl9A2 TRP 39 HA 0.05 0.18 0.96 -0.75 4.62 5.06 2dl9A2 TRP 39 HB2 0.02 -0.06 -0.07 -0.04 3.23 3.09 2dl9A2 TRP 39 HB3 0.09 0.02 -0.12 -0.04 3.23 3.18 2dl9A2 TRP 39 HD1 0.02 -0.07 -0.46 -0.04 7.22 6.66 2dl9A2 TRP 39 HE1 0.02 0.06 -0.36 -0.04 10.20 9.87 2dl9A2 TRP 39 HE3 0.17 0.04 -0.25 -0.04 7.59 7.50 2dl9A2 TRP 39 HZ2 0.03 0.20 -0.06 -0.04 7.44 7.56 2dl9A2 TRP 39 HZ3 0.09 0.02 -0.24 -0.04 7.13 6.96 2dl9A2 TRP 39 HH2 0.04 0.01 -0.18 -0.04 7.19 7.02 2dl9A2 LEU 40 H 0.09 0.62 0.28 -0.55 8.37 8.81 2dl9A2 LEU 40 HA 0.09 0.02 0.85 -0.75 4.35 4.56 2dl9A2 LEU 40 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2dl9A2 LEU 40 HB3 0.03 -0.04 0.11 -0.04 1.64 1.70 2dl9A2 LEU 40 HG 0.02 0.02 0.02 -0.04 1.64 1.66 2dl9A2 LEU 40 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2dl9A2 LEU 40 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.74 2dl9A2 LEU 41 H 0.04 0.76 0.36 -0.55 8.37 8.99 2dl9A2 LEU 41 HA -0.13 0.23 0.82 -0.75 4.35 4.52 2dl9A2 LEU 41 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.56 2dl9A2 LEU 41 HB3 -0.08 0.01 0.07 -0.04 1.64 1.60 2dl9A2 LEU 41 HG 0.04 -0.05 -0.09 -0.04 1.64 1.50 2dl9A2 LEU 41 HD13 0.20 0.03 -0.15 -0.04 0.93 0.98 2dl9A2 LEU 41 HD23 0.09 0.10 -0.26 -0.04 0.89 0.79 2dl9A2 PRO 42 HA -0.11 0.12 0.46 -0.51 4.44 4.40 2dl9A2 PRO 42 HB2 -0.15 0.04 0.18 -0.04 2.28 2.32 2dl9A2 PRO 42 HB3 -0.22 0.02 0.32 -0.04 2.02 2.10 2dl9A2 PRO 42 HG2 -0.26 0.07 -0.04 -0.04 2.03 1.76 2dl9A2 PRO 42 HG3 -0.54 -0.04 -0.03 -0.04 2.03 1.38 2dl9A2 PRO 42 HD2 -0.44 0.01 0.17 -0.04 3.68 3.38 2dl9A2 PRO 42 HD3 -0.87 0.27 0.14 -0.04 3.65 3.16 2dl9A2 ASN 43 H -0.08 -0.04 -0.81 -0.55 8.53 7.05 2dl9A2 ASN 43 HA -0.03 0.24 0.81 -0.75 4.76 5.02 2dl9A2 ASN 43 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 2dl9A2 ASN 43 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.76 2dl9A2 ASN 43 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 2dl9A2 ASN 43 HD22 -0.05 0.07 -0.05 -0.04 7.74 7.68 2dl9A2 GLY 44 H -0.03 0.39 -0.11 -0.55 8.43 8.13 2dl9A2 GLY 44 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2dl9A2 GLY 44 HA3 -0.00 0.19 0.90 -0.51 4.01 4.58 2dl9A2 THR 45 H 0.00 0.01 -0.20 -0.55 8.28 7.55 2dl9A2 THR 45 HA 0.02 0.14 0.46 -0.75 4.39 4.26 2dl9A2 THR 45 HB 0.03 -0.03 -0.03 -0.04 4.32 4.25 2dl9A2 THR 45 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 2dl9A2 VAL 46 H 0.04 0.20 0.18 -0.55 8.24 8.12 2dl9A2 VAL 46 HA 0.08 0.12 0.83 -0.75 4.13 4.41 2dl9A2 VAL 46 HB 0.04 0.10 -0.11 -0.04 2.12 2.11 2dl9A2 VAL 46 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 2dl9A2 VAL 46 HG23 0.07 0.04 -0.25 -0.04 0.95 0.78 2dl9A2 LEU 47 H 0.13 0.70 0.31 -0.55 8.37 8.97 2dl9A2 LEU 47 HA 0.07 0.14 0.96 -0.75 4.35 4.76 2dl9A2 LEU 47 HB2 0.06 0.07 0.04 -0.04 1.64 1.76 2dl9A2 LEU 47 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 2dl9A2 LEU 47 HG 0.03 -0.07 -0.14 -0.04 1.64 1.43 2dl9A2 LEU 47 HD13 -0.23 0.04 -0.02 -0.04 0.93 0.67 2dl9A2 LEU 47 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.95 2dl9A2 SER 48 H 0.07 0.17 0.25 -0.55 8.46 8.41 2dl9A2 SER 48 HA 0.18 0.17 0.57 -0.75 4.49 4.66 2dl9A2 SER 48 HB2 0.10 0.27 0.35 -0.04 3.95 4.64 2dl9A2 SER 48 HB3 0.08 0.07 -0.15 -0.04 3.93 3.89 2dl9A2 HIS 49 H 0.19 0.36 0.22 -0.55 8.41 8.64 2dl9A2 HIS 49 HA 0.04 0.18 0.41 -0.75 4.63 4.51 2dl9A2 HIS 49 HB2 0.05 0.05 0.19 -0.04 3.26 3.50 2dl9A2 HIS 49 HB3 0.03 -0.07 0.14 -0.04 3.20 3.25 2dl9A2 HIS 49 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.86 2dl9A2 HIS 49 HE1 0.01 -0.10 0.06 -0.04 7.75 7.68 2dl9A2 ALA 50 H 0.07 -0.06 -0.32 -0.55 8.40 7.54 2dl9A2 ALA 50 HA -0.09 0.10 0.47 -0.75 4.34 4.07 2dl9A2 ALA 50 HB3 0.01 -0.02 0.05 -0.04 1.41 1.42 2dl9A2 SER 51 H 0.02 -0.11 -0.05 -0.55 8.46 7.78 2dl9A2 SER 51 HA 0.01 -0.04 0.36 -0.75 4.49 4.07 2dl9A2 SER 51 HB2 0.06 -0.05 0.17 -0.04 3.95 4.08 2dl9A2 SER 51 HB3 0.04 -0.12 0.26 -0.04 3.93 4.08 2dl9A2 ARG 52 H 0.00 0.03 0.16 -0.55 8.46 8.10 2dl9A2 ARG 52 HA -0.03 0.32 0.86 -0.75 4.34 4.74 2dl9A2 ARG 52 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.86 2dl9A2 ARG 52 HB3 -0.03 -0.03 0.18 -0.04 1.80 1.88 2dl9A2 ARG 52 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 2dl9A2 ARG 52 HG3 -0.04 0.18 -0.07 -0.04 1.67 1.69 2dl9A2 ARG 52 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 2dl9A2 ARG 52 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 2dl9A2 HIS 53 H 0.08 -0.00 -0.26 -0.55 8.41 7.68 2dl9A2 HIS 53 HA -0.03 0.00 0.34 -0.75 4.63 4.19 2dl9A2 HIS 53 HB2 -0.04 -0.08 0.09 -0.04 3.26 3.19 2dl9A2 HIS 53 HB3 -0.09 0.41 -0.03 -0.04 3.20 3.44 2dl9A2 HIS 53 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 2dl9A2 HIS 53 HE1 -0.04 0.01 0.03 -0.04 7.75 7.72 2dl9A2 PRO 54 HA 0.00 0.16 0.40 -0.51 4.44 4.49 2dl9A2 PRO 54 HB2 0.03 0.01 -0.02 -0.04 2.28 2.27 2dl9A2 PRO 54 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 2dl9A2 PRO 54 HG2 -0.08 -0.13 0.14 -0.04 2.03 1.91 2dl9A2 PRO 54 HG3 -0.11 0.07 0.09 -0.04 2.03 2.04 2dl9A2 PRO 54 HD2 -0.89 0.00 0.20 -0.04 3.68 2.96 2dl9A2 PRO 54 HD3 -0.22 0.21 0.18 -0.04 3.65 3.78 2dl9A2 ARG 55 H 0.23 0.07 -0.04 -0.55 8.46 8.17 2dl9A2 ARG 55 HA -0.01 0.01 0.49 -0.75 4.34 4.08 2dl9A2 ARG 55 HB2 0.20 -0.04 0.12 -0.04 1.90 2.14 2dl9A2 ARG 55 HB3 -0.07 0.03 -0.06 -0.04 1.80 1.66 2dl9A2 ARG 55 HG2 -0.34 -0.12 -0.02 -0.04 1.67 1.15 2dl9A2 ARG 55 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.61 2dl9A2 ARG 55 HD2 -1.28 0.29 0.05 -0.04 3.22 2.24 2dl9A2 ARG 55 HD3 -0.16 -0.05 -0.00 -0.04 3.22 2.96 2dl9A2 ILE 56 H -0.23 -0.01 -0.10 -0.55 8.25 7.35 2dl9A2 ILE 56 HA -0.98 0.27 0.46 -0.75 4.18 3.17 2dl9A2 ILE 56 HB -0.72 -0.08 0.09 -0.04 1.89 1.14 2dl9A2 ILE 56 HG12 -0.46 0.07 -0.09 -0.04 1.49 0.96 2dl9A2 ILE 56 HG13 -0.60 -0.12 0.00 -0.04 1.21 0.45 2dl9A2 ILE 56 HG23 -0.43 0.02 -0.20 -0.04 0.93 0.28 2dl9A2 ILE 56 HD13 -0.22 0.00 -0.06 -0.04 0.88 0.56 2dl9A2 SER 57 H -0.46 0.72 0.35 -0.55 8.46 8.53 2dl9A2 SER 57 HA -0.13 0.22 0.72 -0.75 4.49 4.55 2dl9A2 SER 57 HB2 -0.16 -0.08 0.12 -0.04 3.95 3.78 2dl9A2 SER 57 HB3 -0.09 -0.07 -0.07 -0.04 3.93 3.66 2dl9A2 VAL 58 H -0.06 0.29 -0.00 -0.55 8.24 7.91 2dl9A2 VAL 58 HA -0.12 0.25 0.78 -0.75 4.13 4.29 2dl9A2 VAL 58 HB 0.10 0.08 -0.12 -0.04 2.12 2.14 2dl9A2 VAL 58 HG13 0.25 -0.00 -0.28 -0.04 0.97 0.90 2dl9A2 VAL 58 HG23 0.02 -0.02 -0.39 -0.04 0.95 0.51 2dl9A2 LEU 59 H -0.04 0.59 0.15 -0.55 8.37 8.53 2dl9A2 LEU 59 HA 0.05 0.05 0.36 -0.75 4.35 4.05 2dl9A2 LEU 59 HB2 0.02 -0.20 0.14 -0.04 1.64 1.56 2dl9A2 LEU 59 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 2dl9A2 LEU 59 HG -0.05 0.18 0.06 -0.04 1.64 1.79 2dl9A2 LEU 59 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2dl9A2 LEU 59 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 2dl9A2 ASN 60 H 0.07 0.11 0.19 -0.55 8.53 8.35 2dl9A2 ASN 60 HA -0.15 0.13 0.40 -0.75 4.76 4.38 2dl9A2 ASN 60 HB2 -0.05 0.06 0.02 -0.04 2.88 2.87 2dl9A2 ASN 60 HB3 0.00 0.05 0.16 -0.04 2.79 2.96 2dl9A2 ASN 60 HD21 0.07 0.07 0.15 -0.04 7.03 7.27 2dl9A2 ASN 60 HD22 0.03 0.02 0.09 -0.04 7.74 7.84 2dl9A2 ASP 61 H 0.01 0.00 -0.11 -0.55 8.40 7.76 2dl9A2 ASP 61 HA 0.01 0.06 0.35 -0.75 4.63 4.29 2dl9A2 ASP 61 HB2 0.03 -0.12 0.02 -0.04 2.71 2.60 2dl9A2 ASP 61 HB3 0.04 0.10 -0.07 -0.04 2.70 2.72 2dl9A2 GLY 62 H 0.07 -0.11 -0.49 -0.55 8.43 7.35 2dl9A2 GLY 62 HA2 0.18 0.05 0.16 -0.51 4.01 3.89 2dl9A2 GLY 62 HA3 0.13 0.16 0.90 -0.51 4.01 4.69 2dl9A2 THR 63 H 0.08 0.00 0.09 -0.55 8.28 7.91 2dl9A2 THR 63 HA 0.14 0.35 1.01 -0.75 4.39 5.13 2dl9A2 THR 63 HB -0.00 -0.12 0.05 -0.04 4.32 4.20 2dl9A2 THR 63 HG23 -0.03 0.07 -0.23 -0.04 1.22 0.99 2dl9A2 LEU 64 H -0.36 0.28 0.15 -0.55 8.37 7.89 2dl9A2 LEU 64 HA -0.62 0.35 0.82 -0.75 4.35 4.16 2dl9A2 LEU 64 HB2 -2.67 0.03 -0.03 -0.04 1.64 -1.08 2dl9A2 LEU 64 HB3 -0.85 -0.08 0.10 -0.04 1.64 0.77 2dl9A2 LEU 64 HG -1.05 0.03 -0.25 -0.04 1.64 0.32 2dl9A2 LEU 64 HD13 -0.83 0.03 -0.33 -0.04 0.93 -0.24 2dl9A2 LEU 64 HD23 -0.46 -0.01 -0.17 -0.04 0.89 0.20 2dl9A2 ASN 65 H -0.34 0.80 0.36 -0.55 8.53 8.81 2dl9A2 ASN 65 HA -0.05 0.24 0.83 -0.75 4.76 5.02 2dl9A2 ASN 65 HB2 -0.09 -0.05 0.04 -0.04 2.88 2.74 2dl9A2 ASN 65 HB3 -0.15 0.01 0.15 -0.04 2.79 2.75 2dl9A2 ASN 65 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2dl9A2 ASN 65 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 2dl9A2 PHE 66 H 0.10 0.55 0.17 -0.55 8.34 8.60 2dl9A2 PHE 66 HA -0.14 0.32 0.75 -0.75 4.62 4.80 2dl9A2 PHE 66 HB2 -0.15 -0.08 0.07 -0.04 3.15 2.95 2dl9A2 PHE 66 HB3 -0.16 -0.07 -0.14 -0.04 3.06 2.65 2dl9A2 PHE 66 HD2 -0.23 -0.01 -0.36 -0.04 7.28 6.64 2dl9A2 PHE 66 HE2 -0.38 0.03 -0.20 -0.04 7.38 6.79 2dl9A2 PHE 66 HZ -0.72 0.01 -0.19 -0.04 7.32 6.38 2dl9A2 SER 67 H -0.03 0.45 0.08 -0.55 8.46 8.42 2dl9A2 SER 67 HA 0.05 0.01 0.33 -0.75 4.49 4.14 2dl9A2 SER 67 HB2 0.06 0.14 0.13 -0.04 3.95 4.24 2dl9A2 SER 67 HB3 0.20 -0.09 0.03 -0.04 3.93 4.03 2dl9A2 HIS 68 H -0.04 -0.01 -0.51 -0.55 8.41 7.31 2dl9A2 HIS 68 HA 0.03 0.34 0.57 -0.75 4.63 4.81 2dl9A2 HIS 68 HB2 0.02 -0.05 0.01 -0.04 3.26 3.21 2dl9A2 HIS 68 HB3 0.02 0.11 -0.30 -0.04 3.20 2.99 2dl9A2 HIS 68 HD2 0.03 -0.04 -0.17 -0.04 6.97 6.74 2dl9A2 HIS 68 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2dl9A2 VAL 69 H 0.03 0.43 0.17 -0.55 8.24 8.32 2dl9A2 VAL 69 HA -0.04 0.06 0.42 -0.75 4.13 3.82 2dl9A2 VAL 69 HB -0.10 -0.01 -0.05 -0.04 2.12 1.91 2dl9A2 VAL 69 HG13 -0.23 0.04 -0.08 -0.04 0.97 0.65 2dl9A2 VAL 69 HG23 -0.04 -0.05 -0.16 -0.04 0.95 0.66 2dl9A2 LEU 70 H -0.02 0.21 0.16 -0.55 8.37 8.17 2dl9A2 LEU 70 HA 0.03 0.19 0.82 -0.75 4.35 4.64 2dl9A2 LEU 70 HB2 0.02 -0.14 0.04 -0.04 1.64 1.52 2dl9A2 LEU 70 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 2dl9A2 LEU 70 HG -0.03 -0.02 -0.41 -0.04 1.64 1.14 2dl9A2 LEU 70 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 2dl9A2 LEU 70 HD23 0.17 0.05 -0.10 -0.04 0.89 0.97 2dl9A2 LEU 71 H 0.02 0.23 0.11 -0.55 8.37 8.18 2dl9A2 LEU 71 HA 0.01 0.13 0.31 -0.75 4.35 4.05 2dl9A2 LEU 71 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 2dl9A2 LEU 71 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 2dl9A2 LEU 71 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 2dl9A2 LEU 71 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2dl9A2 LEU 71 HD23 0.02 -0.04 -0.11 -0.04 0.89 0.71 2dl9A2 SER 72 H 0.02 -0.05 -0.45 -0.55 8.46 7.43 2dl9A2 SER 72 HA 0.01 0.21 0.56 -0.75 4.49 4.51 2dl9A2 SER 72 HB2 0.02 -0.09 0.02 -0.04 3.95 3.87 2dl9A2 SER 72 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94 2dl9A2 ASP 73 H 0.01 0.05 -0.22 -0.55 8.40 7.70 2dl9A2 ASP 73 HA 0.04 0.05 0.32 -0.75 4.63 4.29 2dl9A2 ASP 73 HB2 -0.02 0.03 0.11 -0.04 2.71 2.80 2dl9A2 ASP 73 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 2dl9A2 THR 74 H -0.01 0.09 -0.76 -0.55 8.28 7.05 2dl9A2 THR 74 HA -0.09 0.03 0.35 -0.75 4.39 3.92 2dl9A2 THR 74 HB -0.00 0.12 0.16 -0.04 4.32 4.55 2dl9A2 THR 74 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 2dl9A2 GLY 75 H -0.36 0.29 0.39 -0.55 8.43 8.20 2dl9A2 GLY 75 HA2 -0.35 0.03 0.38 -0.51 4.01 3.55 2dl9A2 GLY 75 HA3 -0.28 0.09 0.50 -0.51 4.01 3.81 2dl9A2 VAL 76 H -0.24 0.20 0.21 -0.55 8.24 7.86 2dl9A2 VAL 76 HA -0.05 0.13 1.03 -0.75 4.13 4.49 2dl9A2 VAL 76 HB -0.02 0.01 0.13 -0.04 2.12 2.20 2dl9A2 VAL 76 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.69 2dl9A2 VAL 76 HG23 0.21 -0.00 -0.08 -0.04 0.95 1.03 2dl9A2 TYR 77 H 0.25 0.73 0.31 -0.55 8.29 9.03 2dl9A2 TYR 77 HA 0.12 0.25 0.99 -0.75 4.56 5.17 2dl9A2 TYR 77 HB2 0.19 0.06 0.11 -0.04 3.06 3.38 2dl9A2 TYR 77 HB3 0.42 0.00 -0.08 -0.04 2.98 3.29 2dl9A2 TYR 77 HD2 0.07 0.05 -0.10 -0.04 7.15 7.13 2dl9A2 TYR 77 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.68 2dl9A2 THR 78 H 0.16 0.44 0.18 -0.55 8.28 8.51 2dl9A2 THR 78 HA 0.04 0.27 1.17 -0.75 4.39 5.12 2dl9A2 THR 78 HB 0.01 -0.07 0.09 -0.04 4.32 4.31 2dl9A2 THR 78 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2dl9A2 CYS 79 H -0.23 0.36 0.15 -0.55 8.50 8.23 2dl9A2 CYS 79 HA -0.87 0.15 0.87 -0.75 4.58 3.97 2dl9A2 CYS 79 HB2 -2.08 -0.00 0.02 -0.04 2.97 0.87 2dl9A2 CYS 79 HB3 -0.56 -0.13 0.13 -0.04 2.97 2.37 2dl9A2 MET 80 H -0.43 0.70 0.36 -0.55 8.47 8.54 2dl9A2 MET 80 HA -0.14 0.21 1.10 -0.75 4.52 4.94 2dl9A2 MET 80 HB2 -0.10 -0.08 0.03 -0.04 2.15 1.95 2dl9A2 MET 80 HB3 -0.07 0.01 -0.02 -0.04 2.03 1.90 2dl9A2 MET 80 HG2 -0.08 0.08 -0.24 -0.04 2.63 2.35 2dl9A2 MET 80 HG3 -0.09 -0.03 -0.22 -0.04 2.56 2.18 2dl9A2 MET 80 HE3 -0.00 -0.02 -0.12 -0.04 2.10 1.93 2dl9A2 VAL 81 H -0.07 0.61 0.33 -0.55 8.24 8.56 2dl9A2 VAL 81 HA -0.07 0.32 1.06 -0.75 4.13 4.67 2dl9A2 VAL 81 HB -0.01 -0.19 0.18 -0.04 2.12 2.07 2dl9A2 VAL 81 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2dl9A2 VAL 81 HG23 -0.08 0.03 -0.28 -0.04 0.95 0.58 2dl9A2 THR 82 H -0.06 0.42 0.22 -0.55 8.28 8.31 2dl9A2 THR 82 HA -0.08 0.16 1.05 -0.75 4.39 4.78 2dl9A2 THR 82 HB -0.05 0.03 0.01 -0.04 4.32 4.27 2dl9A2 THR 82 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 2dl9A2 ASN 83 H -0.15 0.49 0.36 -0.55 8.53 8.68 2dl9A2 ASN 83 HA -0.12 0.25 1.01 -0.75 4.76 5.15 2dl9A2 ASN 83 HB2 -0.46 -0.12 0.12 -0.04 2.88 2.38 2dl9A2 ASN 83 HB3 -0.22 -0.01 0.21 -0.04 2.79 2.73 2dl9A2 ASN 83 HD21 -0.52 -0.09 -0.02 -0.04 7.03 6.36 2dl9A2 ASN 83 HD22 -0.08 0.10 -0.06 -0.04 7.74 7.66 2dl9A2 VAL 84 H -0.12 0.24 0.23 -0.55 8.24 8.03 2dl9A2 VAL 84 HA -0.07 0.13 0.52 -0.75 4.13 3.95 2dl9A2 VAL 84 HB -0.05 0.02 0.14 -0.04 2.12 2.18 2dl9A2 VAL 84 HG13 -0.06 0.01 0.03 -0.04 0.97 0.91 2dl9A2 VAL 84 HG23 -0.04 0.00 0.06 -0.04 0.95 0.93 2dl9A2 ALA 85 H -0.23 -0.01 -0.07 -0.55 8.40 7.55 2dl9A2 ALA 85 HA -0.06 0.13 0.60 -0.75 4.34 4.25 2dl9A2 ALA 85 HB3 -0.20 -0.00 0.06 -0.04 1.41 1.23 2dl9A2 GLY 86 H -0.61 0.05 -0.02 -0.55 8.43 7.31 2dl9A2 GLY 86 HA2 -0.07 0.18 0.48 -0.51 4.01 4.10 2dl9A2 GLY 86 HA3 0.01 0.01 0.28 -0.51 4.01 3.81 2dl9A2 ASN 87 H 0.05 0.20 0.16 -0.55 8.53 8.39 2dl9A2 ASN 87 HA -0.06 0.35 1.15 -0.75 4.76 5.45 2dl9A2 ASN 87 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.93 2dl9A2 ASN 87 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 2dl9A2 ASN 87 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2dl9A2 ASN 87 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 2dl9A2 SER 88 H 0.03 0.48 0.33 -0.55 8.46 8.76 2dl9A2 SER 88 HA 0.05 0.20 1.00 -0.75 4.49 4.99 2dl9A2 SER 88 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 2dl9A2 SER 88 HB3 0.24 -0.12 -0.04 -0.04 3.93 3.96 2dl9A2 ASN 89 H -0.01 0.23 0.21 -0.55 8.53 8.42 2dl9A2 ASN 89 HA -0.10 0.14 0.69 -0.75 4.76 4.74 2dl9A2 ASN 89 HB2 -0.08 0.18 0.11 -0.04 2.88 3.05 2dl9A2 ASN 89 HB3 -0.06 -0.08 -0.00 -0.04 2.79 2.61 2dl9A2 ASN 89 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.85 2dl9A2 ASN 89 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.60 2dl9A2 ALA 90 H -0.16 0.37 0.30 -0.55 8.40 8.37 2dl9A2 ALA 90 HA -0.03 0.21 0.99 -0.75 4.34 4.76 2dl9A2 ALA 90 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2dl9A2 SER 91 H 0.02 0.28 0.25 -0.55 8.46 8.47 2dl9A2 SER 91 HA 0.07 0.29 1.00 -0.75 4.49 5.11 2dl9A2 SER 91 HB2 0.05 -0.01 0.00 -0.04 3.95 3.95 2dl9A2 SER 91 HB3 0.07 -0.05 -0.01 -0.04 3.93 3.90 2dl9A2 ALA 92 H 0.16 0.40 0.18 -0.55 8.40 8.59 2dl9A2 ALA 92 HA 0.14 -0.02 0.42 -0.75 4.34 4.12 2dl9A2 ALA 92 HB3 0.17 0.05 -0.38 -0.04 1.41 1.21 2dl9A2 TYR 93 H 0.21 0.10 0.14 -0.55 8.29 8.20 2dl9A2 TYR 93 HA 0.12 0.21 1.01 -0.75 4.56 5.14 2dl9A2 TYR 93 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 2dl9A2 TYR 93 HB3 0.03 -0.06 0.15 -0.04 2.98 3.06 2dl9A2 TYR 93 HD2 0.02 -0.08 -0.40 -0.04 7.15 6.65 2dl9A2 TYR 93 HE2 0.01 -0.05 -0.13 -0.04 6.85 6.64 2dl9A2 LEU 94 H -0.28 0.66 0.43 -0.55 8.37 8.63 2dl9A2 LEU 94 HA -0.00 0.26 1.03 -0.75 4.35 4.88 2dl9A2 LEU 94 HB2 -0.27 0.01 -0.04 -0.04 1.64 1.29 2dl9A2 LEU 94 HB3 -0.02 0.01 0.12 -0.04 1.64 1.70 2dl9A2 LEU 94 HG -0.15 0.01 -0.44 -0.04 1.64 1.03 2dl9A2 LEU 94 HD13 -0.31 0.01 -0.11 -0.04 0.93 0.48 2dl9A2 LEU 94 HD23 -0.47 -0.00 -0.23 -0.04 0.89 0.14 2dl9A2 ASN 95 H 0.04 0.64 0.42 -0.55 8.53 9.09 2dl9A2 ASN 95 HA 0.17 0.14 0.98 -0.75 4.76 5.29 2dl9A2 ASN 95 HB2 0.18 0.02 -0.01 -0.04 2.88 3.03 2dl9A2 ASN 95 HB3 0.09 0.04 0.22 -0.04 2.79 3.09 2dl9A2 ASN 95 HD21 0.02 0.01 -0.17 -0.04 7.03 6.84 2dl9A2 ASN 95 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2dl9A2 VAL 96 H 0.04 0.22 0.14 -0.55 8.24 8.09 2dl9A2 VAL 96 HA -0.01 0.52 0.94 -0.75 4.13 4.83 2dl9A2 VAL 96 HB -0.00 0.00 -0.06 -0.04 2.12 2.02 2dl9A2 VAL 96 HG13 -0.01 -0.06 -0.50 -0.04 0.97 0.36 2dl9A2 VAL 96 HG23 -0.06 0.04 -0.37 -0.04 0.95 0.52 2dl9A2 SER 97 H 0.00 0.32 0.19 -0.55 8.46 8.42 2dl9A2 SER 97 HA 0.01 0.16 0.98 -0.75 4.49 4.89 2dl9A2 SER 97 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2dl9A2 SER 97 HB3 0.01 0.13 -0.05 -0.04 3.93 3.98 2dl9A2 SER 98 H 0.01 0.14 0.13 -0.55 8.46 8.20 2dl9A2 SER 98 HA 0.01 -0.07 0.41 -0.75 4.49 4.09 2dl9A2 SER 98 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 2dl9A2 SER 98 HB3 0.01 -0.05 0.15 -0.04 3.93 4.01 2dl9A2 GLY 99 H 0.01 0.04 0.18 -0.55 8.43 8.12 2dl9A2 GLY 99 HA2 0.01 0.13 0.60 -0.51 4.01 4.24 2dl9A2 GLY 99 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 2dl9A2 PRO 100 HA 0.00 0.10 0.42 -0.51 4.44 4.45 2dl9A2 PRO 100 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2dl9A2 PRO 100 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dl9A2 PRO 100 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2dl9A2 PRO 100 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2dl9A2 PRO 100 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2dl9A2 PRO 100 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 2dl9A2 SER 101 H 0.00 0.02 -0.17 -0.55 8.46 7.76 2dl9A2 SER 101 HA 0.00 0.06 0.39 -0.75 4.49 4.19 2dl9A2 SER 101 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 2dl9A2 SER 101 HB3 0.00 0.02 0.08 -0.04 3.93 3.98 2dl9A2 SER 102 H 0.00 0.07 0.13 -0.55 8.46 8.12 2dl9A2 SER 102 HA 0.00 0.17 0.52 -0.75 4.49 4.43 2dl9A2 SER 102 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2dl9A2 SER 102 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 2dl9A2 GLY 103 H 0.00 0.14 -0.06 -0.55 8.43 7.97 2dl9A2 GLY 103 HA2 0.00 0.12 0.08 -0.51 4.01 3.70 2dl9A2 GLY 103 HA3 -0.00 0.14 0.25 -0.51 4.01 3.89