============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 14 0.900 -11.716 -1.230 2.142 -99.200 -91.000 HIS 17 0.900 -7.970 -13.950 1.164 -99.200 -91.000 HIS 24 0.900 -1.764 -6.625 -6.922 -99.200 -91.000 PHE 36 1.000 12.096 8.072 -5.181 -99.200 -91.000 TYR 44 0.840 5.562 10.398 1.109 -99.200 -91.000 HIS 54 0.900 -10.602 0.122 9.497 -99.200 -91.000 TYR 69 0.840 6.570 -8.234 2.726 -99.200 -91.000 HIS 73 0.900 11.742 -7.808 3.043 -99.200 -91.000 PHE 75 1.000 10.451 -2.535 2.916 -99.200 -91.000 PHE 77 1.000 5.091 0.413 10.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9iA17 GLY 1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2d9iA17 GLY 1 HA3 0.00 -0.00 0.10 -0.51 4.01 3.59 2d9iA17 SER 2 H 0.00 0.07 0.07 -0.55 8.46 8.05 2d9iA17 SER 2 HA 0.00 0.09 0.59 -0.75 4.49 4.42 2d9iA17 SER 2 HB2 0.00 -0.02 0.12 -0.04 3.95 4.00 2d9iA17 SER 2 HB3 0.00 0.03 -0.08 -0.04 3.93 3.84 2d9iA17 SER 3 H 0.00 0.19 0.18 -0.55 8.46 8.30 2d9iA17 SER 3 HA 0.00 0.17 0.93 -0.75 4.49 4.83 2d9iA17 SER 3 HB2 0.00 0.09 -0.10 -0.04 3.95 3.90 2d9iA17 SER 3 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2d9iA17 GLY 4 H 0.00 0.18 0.12 -0.55 8.43 8.18 2d9iA17 GLY 4 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 2d9iA17 GLY 4 HA3 0.00 0.15 0.81 -0.51 4.01 4.46 2d9iA17 SER 5 H 0.01 0.16 0.17 -0.55 8.46 8.24 2d9iA17 SER 5 HA 0.01 0.01 0.33 -0.75 4.49 4.08 2d9iA17 SER 5 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2d9iA17 SER 5 HB3 0.00 0.00 -0.17 -0.04 3.93 3.72 2d9iA17 SER 6 H 0.00 0.04 -0.20 -0.55 8.46 7.76 2d9iA17 SER 6 HA 0.00 0.24 0.84 -0.75 4.49 4.81 2d9iA17 SER 6 HB2 0.00 0.22 -0.20 -0.04 3.95 3.94 2d9iA17 SER 6 HB3 -0.00 -0.11 -0.06 -0.04 3.93 3.72 2d9iA17 GLY 7 H -0.00 0.23 0.05 -0.55 8.43 8.17 2d9iA17 GLY 7 HA2 0.00 0.17 0.86 -0.51 4.01 4.54 2d9iA17 GLY 7 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 2d9iA17 GLN 8 H -0.00 0.16 -0.29 -0.55 8.47 7.79 2d9iA17 GLN 8 HA -0.01 0.21 0.67 -0.75 4.36 4.48 2d9iA17 GLN 8 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.15 2d9iA17 GLN 8 HB3 -0.00 0.07 0.02 -0.04 2.02 2.06 2d9iA17 GLN 8 HG2 -0.00 -0.08 -0.04 -0.04 2.40 2.23 2d9iA17 GLN 8 HG3 -0.00 0.07 -0.00 -0.04 2.39 2.42 2d9iA17 GLN 8 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 2d9iA17 GLN 8 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 2d9iA17 ASN 9 H -0.01 0.06 0.03 -0.55 8.53 8.06 2d9iA17 ASN 9 HA -0.03 0.20 0.57 -0.75 4.76 4.74 2d9iA17 ASN 9 HB2 -0.04 -0.04 0.15 -0.04 2.88 2.91 2d9iA17 ASN 9 HB3 -0.08 0.15 0.31 -0.04 2.79 3.13 2d9iA17 ASN 9 HD21 -0.07 0.11 0.07 -0.04 7.03 7.10 2d9iA17 ASN 9 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 2d9iA17 VAL 10 H -0.01 0.19 -1.12 -0.55 8.24 6.76 2d9iA17 VAL 10 HA 0.01 0.13 0.99 -0.75 4.13 4.51 2d9iA17 VAL 10 HB 0.02 -0.05 -0.08 -0.04 2.12 1.98 2d9iA17 VAL 10 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2d9iA17 VAL 10 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 2d9iA17 LEU 11 H -0.01 0.63 0.22 -0.55 8.37 8.67 2d9iA17 LEU 11 HA -0.03 0.20 0.99 -0.75 4.35 4.76 2d9iA17 LEU 11 HB2 -0.03 0.07 -0.09 -0.04 1.64 1.55 2d9iA17 LEU 11 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.55 2d9iA17 LEU 11 HG -0.04 -0.03 -0.57 -0.04 1.64 0.96 2d9iA17 LEU 11 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 2d9iA17 LEU 11 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 2d9iA17 ASP 12 H -0.02 0.24 0.16 -0.55 8.40 8.23 2d9iA17 ASP 12 HA 0.02 0.11 1.03 -0.75 4.63 5.03 2d9iA17 ASP 12 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 2d9iA17 ASP 12 HB3 0.01 0.02 0.08 -0.04 2.70 2.76 2d9iA17 LEU 13 H 0.02 0.70 0.26 -0.55 8.37 8.80 2d9iA17 LEU 13 HA 0.02 0.17 0.76 -0.75 4.35 4.54 2d9iA17 LEU 13 HB2 -0.00 0.00 -0.05 -0.04 1.64 1.55 2d9iA17 LEU 13 HB3 0.01 -0.12 0.08 -0.04 1.64 1.57 2d9iA17 LEU 13 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 2d9iA17 LEU 13 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 2d9iA17 LEU 13 HD23 0.02 0.04 -0.07 -0.04 0.89 0.83 2d9iA17 HIS 14 H 0.12 0.10 -0.08 -0.55 8.41 8.00 2d9iA17 HIS 14 HA 0.01 0.13 0.61 -0.75 4.63 4.64 2d9iA17 HIS 14 HB2 0.02 0.01 -0.13 -0.04 3.26 3.12 2d9iA17 HIS 14 HB3 0.01 -0.03 0.02 -0.04 3.20 3.15 2d9iA17 HIS 14 HD2 0.01 -0.08 0.06 -0.04 6.97 6.92 2d9iA17 HIS 14 HE1 -0.03 0.04 0.06 -0.04 7.75 7.77 2d9iA17 GLY 15 H 0.27 0.16 0.21 -0.55 8.43 8.52 2d9iA17 GLY 15 HA2 0.13 -0.01 0.41 -0.51 4.01 4.02 2d9iA17 GLY 15 HA3 0.07 0.20 0.84 -0.51 4.01 4.61 2d9iA17 LEU 16 H 0.08 0.26 -0.49 -0.55 8.37 7.67 2d9iA17 LEU 16 HA 0.08 0.09 0.42 -0.75 4.35 4.19 2d9iA17 LEU 16 HB2 0.07 0.13 0.01 -0.04 1.64 1.82 2d9iA17 LEU 16 HB3 0.10 -0.19 0.11 -0.04 1.64 1.62 2d9iA17 LEU 16 HG 0.05 0.05 -0.07 -0.04 1.64 1.64 2d9iA17 LEU 16 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 2d9iA17 LEU 16 HD23 0.10 -0.01 0.00 -0.04 0.89 0.94 2d9iA17 HIS 17 H 0.15 0.11 0.18 -0.55 8.41 8.31 2d9iA17 HIS 17 HA 0.02 0.22 0.76 -0.75 4.63 4.87 2d9iA17 HIS 17 HB2 0.01 0.14 0.14 -0.04 3.26 3.51 2d9iA17 HIS 17 HB3 0.01 -0.17 0.15 -0.04 3.20 3.15 2d9iA17 HIS 17 HD2 0.01 0.10 0.06 -0.04 6.97 7.09 2d9iA17 HIS 17 HE1 0.00 0.07 0.02 -0.04 7.75 7.80 2d9iA17 VAL 18 H -0.41 0.24 0.15 -0.55 8.24 7.67 2d9iA17 VAL 18 HA -0.10 0.04 0.30 -0.75 4.13 3.61 2d9iA17 VAL 18 HB -0.32 -0.03 0.09 -0.04 2.12 1.82 2d9iA17 VAL 18 HG13 -0.08 0.04 -0.04 -0.04 0.97 0.85 2d9iA17 VAL 18 HG23 -0.15 0.07 -0.17 -0.04 0.95 0.66 2d9iA17 ASP 19 H -0.13 0.04 -0.39 -0.55 8.40 7.37 2d9iA17 ASP 19 HA -0.00 0.10 0.40 -0.75 4.63 4.38 2d9iA17 ASP 19 HB2 0.14 0.01 0.07 -0.04 2.71 2.89 2d9iA17 ASP 19 HB3 0.18 -0.03 0.04 -0.04 2.70 2.85 2d9iA17 GLU 20 H 0.10 0.09 -0.07 -0.55 8.60 8.16 2d9iA17 GLU 20 HA -0.03 0.07 0.45 -0.75 4.29 4.03 2d9iA17 GLU 20 HB2 0.10 -0.10 0.28 -0.04 2.09 2.33 2d9iA17 GLU 20 HB3 0.09 0.05 0.01 -0.04 1.99 2.10 2d9iA17 GLU 20 HG2 0.05 0.05 0.07 -0.04 2.34 2.46 2d9iA17 GLU 20 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 2d9iA17 ALA 21 H 0.04 0.47 -0.12 -0.55 8.40 8.25 2d9iA17 ALA 21 HA 0.09 0.03 0.28 -0.75 4.34 3.98 2d9iA17 ALA 21 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 2d9iA17 LEU 22 H -0.04 0.43 -0.48 -0.55 8.37 7.73 2d9iA17 LEU 22 HA -0.16 -0.01 0.35 -0.75 4.35 3.77 2d9iA17 LEU 22 HB2 -0.07 0.23 0.19 -0.04 1.64 1.95 2d9iA17 LEU 22 HB3 -0.15 -0.01 -0.03 -0.04 1.64 1.42 2d9iA17 LEU 22 HG -0.07 0.07 0.05 -0.04 1.64 1.65 2d9iA17 LEU 22 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 2d9iA17 LEU 22 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 2d9iA17 GLU 23 H -0.08 0.46 0.03 -0.55 8.60 8.46 2d9iA17 GLU 23 HA -0.09 0.01 0.38 -0.75 4.29 3.83 2d9iA17 GLU 23 HB2 -0.16 0.13 0.22 -0.04 2.09 2.24 2d9iA17 GLU 23 HB3 -0.16 -0.04 0.03 -0.04 1.99 1.78 2d9iA17 GLU 23 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.30 2d9iA17 GLU 23 HG3 -0.05 0.13 0.13 -0.04 2.34 2.50 2d9iA17 HIS 24 H -0.05 0.52 -0.32 -0.55 8.41 8.02 2d9iA17 HIS 24 HA -0.03 0.01 0.47 -0.75 4.63 4.32 2d9iA17 HIS 24 HB2 -0.03 0.10 0.08 -0.04 3.26 3.37 2d9iA17 HIS 24 HB3 -0.03 -0.02 -0.08 -0.04 3.20 3.03 2d9iA17 HIS 24 HD2 -0.00 -0.07 -0.15 -0.04 6.97 6.70 2d9iA17 HIS 24 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.69 2d9iA17 LEU 25 H -0.01 0.76 0.03 -0.55 8.37 8.60 2d9iA17 LEU 25 HA -0.05 -0.03 0.31 -0.75 4.35 3.82 2d9iA17 LEU 25 HB2 -0.09 -0.05 0.06 -0.04 1.64 1.51 2d9iA17 LEU 25 HB3 -0.20 0.17 0.17 -0.04 1.64 1.75 2d9iA17 LEU 25 HG -0.17 0.01 -0.20 -0.04 1.64 1.24 2d9iA17 LEU 25 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.72 2d9iA17 LEU 25 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.50 2d9iA17 MET 26 H -0.12 0.45 -0.49 -0.55 8.47 7.77 2d9iA17 MET 26 HA -0.03 0.07 0.51 -0.75 4.52 4.32 2d9iA17 MET 26 HB2 -0.04 0.13 0.15 -0.04 2.15 2.35 2d9iA17 MET 26 HB3 0.04 -0.02 0.00 -0.04 2.03 2.01 2d9iA17 MET 26 HG2 -0.13 -0.02 -0.04 -0.04 2.63 2.40 2d9iA17 MET 26 HG3 -0.38 0.13 -0.01 -0.04 2.56 2.26 2d9iA17 MET 26 HE3 -0.23 -0.04 -0.36 -0.04 2.10 1.43 2d9iA17 ARG 27 H -0.01 0.52 0.09 -0.55 8.46 8.51 2d9iA17 ARG 27 HA 0.02 0.03 0.41 -0.75 4.34 4.05 2d9iA17 ARG 27 HB2 0.05 0.09 0.25 -0.04 1.90 2.25 2d9iA17 ARG 27 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 2d9iA17 ARG 27 HG2 0.01 -0.02 0.08 -0.04 1.67 1.70 2d9iA17 ARG 27 HG3 -0.02 0.09 0.09 -0.04 1.67 1.79 2d9iA17 ARG 27 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 2d9iA17 ARG 27 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2d9iA17 VAL 28 H 0.02 0.79 -0.18 -0.55 8.24 8.33 2d9iA17 VAL 28 HA 0.01 -0.01 0.51 -0.75 4.13 3.89 2d9iA17 VAL 28 HB -0.01 -0.03 -0.01 -0.04 2.12 2.02 2d9iA17 VAL 28 HG13 0.01 0.04 -0.04 -0.04 0.97 0.94 2d9iA17 VAL 28 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2d9iA17 LEU 29 H -0.03 0.35 -0.36 -0.55 8.37 7.79 2d9iA17 LEU 29 HA -0.06 -0.02 0.38 -0.75 4.35 3.89 2d9iA17 LEU 29 HB2 -0.04 0.13 0.33 -0.04 1.64 2.02 2d9iA17 LEU 29 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.48 2d9iA17 LEU 29 HG -0.14 0.05 0.11 -0.04 1.64 1.62 2d9iA17 LEU 29 HD13 -0.17 -0.05 -0.11 -0.04 0.93 0.55 2d9iA17 LEU 29 HD23 -0.40 -0.03 -0.01 -0.04 0.89 0.41 2d9iA17 GLU 30 H 0.02 0.39 -0.31 -0.55 8.60 8.15 2d9iA17 GLU 30 HA 0.04 0.16 0.70 -0.75 4.29 4.44 2d9iA17 GLU 30 HB2 0.03 0.05 0.08 -0.04 2.09 2.22 2d9iA17 GLU 30 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.95 2d9iA17 GLU 30 HG2 0.06 0.03 -0.06 -0.04 2.34 2.33 2d9iA17 GLU 30 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 2d9iA17 LYS 31 H 0.02 0.46 -0.02 -0.55 8.42 8.33 2d9iA17 LYS 31 HA 0.02 0.06 0.51 -0.75 4.32 4.17 2d9iA17 LYS 31 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2d9iA17 LYS 31 HB3 0.02 -0.02 0.25 -0.04 1.79 2.00 2d9iA17 LYS 31 HG2 0.02 -0.00 -0.32 -0.04 1.46 1.11 2d9iA17 LYS 31 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 2d9iA17 LYS 31 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2d9iA17 LYS 31 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 2d9iA17 LYS 31 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2d9iA17 LYS 31 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2d9iA17 LYS 32 H 0.01 0.49 0.11 -0.55 8.42 8.48 2d9iA17 LYS 32 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 2d9iA17 LYS 32 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 2d9iA17 LYS 32 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.68 2d9iA17 LYS 32 HG2 -0.00 -0.12 0.19 -0.04 1.46 1.49 2d9iA17 LYS 32 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.27 2d9iA17 LYS 32 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2d9iA17 LYS 32 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 2d9iA17 LYS 32 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.84 2d9iA17 LYS 32 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.76 2d9iA17 THR 33 H 0.04 0.33 -0.27 -0.55 8.28 7.83 2d9iA17 THR 33 HA 0.22 0.00 0.25 -0.75 4.39 4.11 2d9iA17 THR 33 HB 0.08 0.03 0.07 -0.04 4.32 4.46 2d9iA17 THR 33 HG23 0.08 0.07 -0.06 -0.04 1.22 1.26 2d9iA17 GLU 34 H 0.06 0.24 -1.06 -0.55 8.60 7.29 2d9iA17 GLU 34 HA 0.03 0.02 0.40 -0.75 4.29 3.98 2d9iA17 GLU 34 HB2 0.03 0.17 0.27 -0.04 2.09 2.51 2d9iA17 GLU 34 HB3 0.02 0.04 0.16 -0.04 1.99 2.17 2d9iA17 GLU 34 HG2 0.01 -0.03 0.09 -0.04 2.34 2.38 2d9iA17 GLU 34 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 2d9iA17 GLU 35 H 0.05 0.60 0.01 -0.55 8.60 8.71 2d9iA17 GLU 35 HA 0.01 0.02 0.59 -0.75 4.29 4.16 2d9iA17 GLU 35 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 2d9iA17 GLU 35 HB3 0.02 0.03 0.11 -0.04 1.99 2.10 2d9iA17 GLU 35 HG2 0.04 0.22 0.13 -0.04 2.34 2.70 2d9iA17 GLU 35 HG3 0.07 0.00 -0.30 -0.04 2.34 2.07 2d9iA17 PHE 36 H 0.16 0.41 -0.24 -0.55 8.34 8.12 2d9iA17 PHE 36 HA -0.03 -0.12 0.21 -0.75 4.62 3.93 2d9iA17 PHE 36 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.96 2d9iA17 PHE 36 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 2d9iA17 PHE 36 HD2 -0.03 -0.09 -0.05 -0.04 7.28 7.07 2d9iA17 PHE 36 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 2d9iA17 PHE 36 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.20 2d9iA17 LYS 37 H -0.11 0.32 -0.46 -0.55 8.42 7.61 2d9iA17 LYS 37 HA -0.62 0.12 0.63 -0.75 4.32 3.70 2d9iA17 LYS 37 HB2 -0.12 0.06 0.10 -0.04 1.87 1.86 2d9iA17 LYS 37 HB3 -0.19 -0.04 -0.02 -0.04 1.79 1.51 2d9iA17 LYS 37 HG2 -0.33 -0.04 -0.02 -0.04 1.46 1.03 2d9iA17 LYS 37 HG3 -0.40 -0.04 -0.10 -0.04 1.46 0.88 2d9iA17 LYS 37 HD2 0.09 0.02 -0.02 -0.04 1.69 1.75 2d9iA17 LYS 37 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2d9iA17 LYS 37 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2d9iA17 LYS 37 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2d9iA17 GLN 38 H -0.08 0.37 -0.01 -0.55 8.47 8.20 2d9iA17 GLN 38 HA -0.06 0.03 0.46 -0.75 4.36 4.03 2d9iA17 GLN 38 HB2 -0.03 0.09 0.29 -0.04 2.15 2.46 2d9iA17 GLN 38 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 2d9iA17 GLN 38 HG2 -0.04 -0.01 0.07 -0.04 2.40 2.38 2d9iA17 GLN 38 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 2d9iA17 GLN 38 HE21 -0.04 0.07 0.04 -0.04 6.97 7.00 2d9iA17 GLN 38 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 2d9iA17 ASN 39 H -0.03 0.26 0.07 -0.55 8.53 8.28 2d9iA17 ASN 39 HA -0.03 0.09 0.74 -0.75 4.76 4.81 2d9iA17 ASN 39 HB2 -0.00 -0.01 0.20 -0.04 2.88 3.02 2d9iA17 ASN 39 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 2d9iA17 ASN 39 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 2d9iA17 ASN 39 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.64 2d9iA17 GLY 40 H 0.00 0.38 0.02 -0.55 8.43 8.29 2d9iA17 GLY 40 HA2 -0.02 0.32 0.38 -0.51 4.01 4.18 2d9iA17 GLY 40 HA3 -0.00 0.12 0.75 -0.51 4.01 4.37 2d9iA17 GLY 41 H 0.33 0.39 0.21 -0.55 8.43 8.81 2d9iA17 GLY 41 HA2 0.04 0.08 0.51 -0.51 4.01 4.12 2d9iA17 GLY 41 HA3 0.07 -0.02 0.31 -0.51 4.01 3.86 2d9iA17 LYS 42 H -0.11 0.04 0.17 -0.55 8.42 7.96 2d9iA17 LYS 42 HA -0.32 0.13 0.53 -0.75 4.32 3.90 2d9iA17 LYS 42 HB2 -0.41 0.16 0.22 -0.04 1.87 1.80 2d9iA17 LYS 42 HB3 -1.09 -0.02 0.12 -0.04 1.79 0.76 2d9iA17 LYS 42 HG2 -0.14 -0.07 0.14 -0.04 1.46 1.34 2d9iA17 LYS 42 HG3 -0.15 -0.04 0.09 -0.04 1.46 1.32 2d9iA17 LYS 42 HD2 -0.24 0.07 0.05 -0.04 1.69 1.53 2d9iA17 LYS 42 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 2d9iA17 LYS 42 HE2 -0.07 0.00 0.00 -0.04 2.99 2.89 2d9iA17 LYS 42 HE3 0.12 0.02 0.01 -0.04 2.99 3.10 2d9iA17 PRO 43 HA -1.08 0.14 0.41 -0.51 4.44 3.39 2d9iA17 PRO 43 HB2 -0.08 0.00 0.12 -0.04 2.28 2.28 2d9iA17 PRO 43 HB3 -0.16 0.06 0.15 -0.04 2.02 2.03 2d9iA17 PRO 43 HG2 0.03 -0.01 0.00 -0.04 2.03 2.01 2d9iA17 PRO 43 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2d9iA17 PRO 43 HD2 -0.66 0.01 0.24 -0.04 3.68 3.23 2d9iA17 PRO 43 HD3 -0.20 0.22 0.26 -0.04 3.65 3.88 2d9iA17 TYR 44 H -0.80 -0.00 -0.76 -0.55 8.29 6.18 2d9iA17 TYR 44 HA -0.12 0.17 0.94 -0.75 4.56 4.79 2d9iA17 TYR 44 HB2 -0.04 -0.09 0.02 -0.04 3.06 2.91 2d9iA17 TYR 44 HB3 -0.05 0.04 -0.17 -0.04 2.98 2.75 2d9iA17 TYR 44 HD2 -0.05 0.03 -0.28 -0.04 7.15 6.81 2d9iA17 TYR 44 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 2d9iA17 LEU 45 H 0.11 0.38 0.29 -0.55 8.37 8.60 2d9iA17 LEU 45 HA 0.02 0.36 1.01 -0.75 4.35 4.99 2d9iA17 LEU 45 HB2 -0.04 0.05 -0.16 -0.04 1.64 1.45 2d9iA17 LEU 45 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.59 2d9iA17 LEU 45 HG -0.01 -0.03 -0.32 -0.04 1.64 1.24 2d9iA17 LEU 45 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 2d9iA17 LEU 45 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2d9iA17 SER 46 H 0.06 0.75 0.40 -0.55 8.46 9.12 2d9iA17 SER 46 HA 0.04 0.20 0.79 -0.75 4.49 4.77 2d9iA17 SER 46 HB2 0.05 0.00 0.20 -0.04 3.95 4.16 2d9iA17 SER 46 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.87 2d9iA17 VAL 47 H 0.01 0.65 0.41 -0.55 8.24 8.75 2d9iA17 VAL 47 HA -0.01 0.39 1.02 -0.75 4.13 4.77 2d9iA17 VAL 47 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 2d9iA17 VAL 47 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.64 2d9iA17 VAL 47 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 2d9iA17 ILE 48 H 0.01 0.72 0.32 -0.55 8.25 8.74 2d9iA17 ILE 48 HA 0.01 0.23 0.88 -0.75 4.18 4.55 2d9iA17 ILE 48 HB 0.04 -0.10 0.19 -0.04 1.89 1.98 2d9iA17 ILE 48 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 2d9iA17 ILE 48 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.12 2d9iA17 ILE 48 HG23 0.08 0.07 -0.09 -0.04 0.93 0.95 2d9iA17 ILE 48 HD13 0.02 0.02 -0.17 -0.04 0.88 0.70 2d9iA17 THR 49 H -0.01 0.23 0.03 -0.55 8.28 7.98 2d9iA17 THR 49 HA -0.03 0.04 0.51 -0.75 4.39 4.16 2d9iA17 THR 49 HB -0.06 -0.19 -0.04 -0.04 4.32 3.99 2d9iA17 THR 49 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.94 2d9iA17 GLY 50 H -0.02 0.12 0.15 -0.55 8.43 8.13 2d9iA17 GLY 50 HA2 -0.84 0.18 0.79 -0.51 4.01 3.63 2d9iA17 GLY 50 HA3 -0.02 0.06 0.30 -0.51 4.01 3.83 2d9iA17 ARG 51 H 0.05 0.29 0.16 -0.55 8.46 8.41 2d9iA17 ARG 51 HA 0.18 0.10 0.56 -0.75 4.34 4.43 2d9iA17 ARG 51 HB2 0.20 0.03 -0.33 -0.04 1.90 1.76 2d9iA17 ARG 51 HB3 0.12 0.02 -0.09 -0.04 1.80 1.81 2d9iA17 ARG 51 HG2 0.05 -0.02 0.03 -0.04 1.67 1.70 2d9iA17 ARG 51 HG3 0.08 -0.00 0.14 -0.04 1.67 1.85 2d9iA17 ARG 51 HD2 0.08 0.04 -0.05 -0.04 3.22 3.25 2d9iA17 ARG 51 HD3 0.04 0.00 -0.04 -0.04 3.22 3.18 2d9iA17 GLY 52 H 0.06 0.08 0.11 -0.55 8.43 8.13 2d9iA17 GLY 52 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 2d9iA17 GLY 52 HA3 -0.03 0.18 0.58 -0.51 4.01 4.23 2d9iA17 ASN 53 H -0.03 0.16 0.14 -0.55 8.53 8.25 2d9iA17 ASN 53 HA 0.03 -0.04 0.52 -0.75 4.76 4.52 2d9iA17 ASN 53 HB2 -0.00 -0.04 0.14 -0.04 2.88 2.94 2d9iA17 ASN 53 HB3 -0.01 0.26 0.19 -0.04 2.79 3.18 2d9iA17 ASN 53 HD21 0.00 0.04 0.01 -0.04 7.03 7.05 2d9iA17 ASN 53 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2d9iA17 HIS 54 H 0.15 0.12 0.19 -0.55 8.41 8.32 2d9iA17 HIS 54 HA 0.00 0.33 0.45 -0.75 4.63 4.66 2d9iA17 HIS 54 HB2 -0.00 -0.10 0.13 -0.04 3.26 3.25 2d9iA17 HIS 54 HB3 -0.01 -0.05 -0.06 -0.04 3.20 3.04 2d9iA17 HIS 54 HD2 -0.00 0.06 -0.13 -0.04 6.97 6.85 2d9iA17 HIS 54 HE1 -0.11 -0.21 -0.06 -0.04 7.75 7.34 2d9iA17 SER 55 H 0.10 0.04 0.01 -0.55 8.46 8.06 2d9iA17 SER 55 HA 0.04 0.04 0.29 -0.75 4.49 4.11 2d9iA17 SER 55 HB2 0.03 -0.05 0.04 -0.04 3.95 3.94 2d9iA17 SER 55 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 2d9iA17 GLN 56 H 0.02 0.08 -0.61 -0.55 8.47 7.41 2d9iA17 GLN 56 HA 0.01 0.13 0.85 -0.75 4.36 4.59 2d9iA17 GLN 56 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 2d9iA17 GLN 56 HB3 0.00 0.02 -0.07 -0.04 2.02 1.93 2d9iA17 GLN 56 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 2d9iA17 GLN 56 HG3 0.01 -0.06 -0.31 -0.04 2.39 2.00 2d9iA17 GLN 56 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2d9iA17 GLN 56 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2d9iA17 GLY 57 H 0.00 0.11 0.09 -0.55 8.43 8.08 2d9iA17 GLY 57 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 2d9iA17 GLY 57 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 2d9iA17 GLY 58 H -0.01 -0.06 -0.07 -0.55 8.43 7.74 2d9iA17 GLY 58 HA2 -0.08 -0.00 0.31 -0.51 4.01 3.72 2d9iA17 GLY 58 HA3 -0.16 0.33 0.40 -0.51 4.01 4.07 2d9iA17 VAL 59 H -0.00 -0.01 0.13 -0.55 8.24 7.81 2d9iA17 VAL 59 HA 0.08 0.12 0.48 -0.75 4.13 4.05 2d9iA17 VAL 59 HB 0.01 -0.03 0.08 -0.04 2.12 2.15 2d9iA17 VAL 59 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 2d9iA17 VAL 59 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 2d9iA17 ALA 60 H 0.08 0.23 0.18 -0.55 8.40 8.34 2d9iA17 ALA 60 HA 0.01 0.16 0.95 -0.75 4.34 4.71 2d9iA17 ALA 60 HB3 0.09 0.03 0.01 -0.04 1.41 1.49 2d9iA17 ARG 61 H -0.03 0.20 0.15 -0.55 8.46 8.24 2d9iA17 ARG 61 HA -0.02 0.26 0.84 -0.75 4.34 4.66 2d9iA17 ARG 61 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 2d9iA17 ARG 61 HB3 -0.05 0.01 0.13 -0.04 1.80 1.85 2d9iA17 ARG 61 HG2 -0.01 0.07 -0.12 -0.04 1.67 1.57 2d9iA17 ARG 61 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.52 2d9iA17 ARG 61 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2d9iA17 ARG 61 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 2d9iA17 ILE 62 H -0.05 0.02 0.00 -0.55 8.25 7.68 2d9iA17 ILE 62 HA -0.06 0.10 0.58 -0.75 4.18 4.05 2d9iA17 ILE 62 HB -0.06 -0.05 0.07 -0.04 1.89 1.80 2d9iA17 ILE 62 HG12 -0.05 -0.04 -0.09 -0.04 1.49 1.26 2d9iA17 ILE 62 HG13 -0.06 -0.16 0.04 -0.04 1.21 0.99 2d9iA17 ILE 62 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 2d9iA17 ILE 62 HD13 -0.03 0.14 0.01 -0.04 0.88 0.96 2d9iA17 LYS 63 H -0.05 0.04 -0.10 -0.55 8.42 7.75 2d9iA17 LYS 63 HA -0.05 0.02 0.23 -0.75 4.32 3.77 2d9iA17 LYS 63 HB2 -0.07 -0.07 0.04 -0.04 1.87 1.72 2d9iA17 LYS 63 HB3 -0.06 0.13 -0.07 -0.04 1.79 1.74 2d9iA17 LYS 63 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.30 2d9iA17 LYS 63 HG3 -0.09 0.04 -0.07 -0.04 1.46 1.30 2d9iA17 LYS 63 HD2 -0.02 -0.01 -0.29 -0.04 1.69 1.32 2d9iA17 LYS 63 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 2d9iA17 LYS 63 HE2 -0.08 0.04 -0.06 -0.04 2.99 2.85 2d9iA17 LYS 63 HE3 -0.07 0.00 -0.08 -0.04 2.99 2.79 2d9iA17 PRO 64 HA -0.01 0.07 0.27 -0.51 4.44 4.25 2d9iA17 PRO 64 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 2d9iA17 PRO 64 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 2d9iA17 PRO 64 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 2d9iA17 PRO 64 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 2d9iA17 PRO 64 HD2 -0.04 -0.22 -1.28 -0.04 3.68 2.11 2d9iA17 PRO 64 HD3 -0.04 0.12 -0.17 -0.04 3.65 3.52 2d9iA17 ALA 65 H -0.03 0.29 -0.13 -0.55 8.40 7.99 2d9iA17 ALA 65 HA -0.00 0.03 0.36 -0.75 4.34 3.97 2d9iA17 ALA 65 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2d9iA17 VAL 66 H -0.04 0.42 -0.12 -0.55 8.24 7.95 2d9iA17 VAL 66 HA -0.04 -0.01 0.30 -0.75 4.13 3.63 2d9iA17 VAL 66 HB -0.07 0.14 0.05 -0.04 2.12 2.20 2d9iA17 VAL 66 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.67 2d9iA17 VAL 66 HG23 -0.06 -0.04 -0.13 -0.04 0.95 0.68 2d9iA17 ILE 67 H -0.07 0.57 -0.21 -0.55 8.25 7.99 2d9iA17 ILE 67 HA -0.36 -0.02 0.38 -0.75 4.18 3.43 2d9iA17 ILE 67 HB -0.02 0.18 0.13 -0.04 1.89 2.14 2d9iA17 ILE 67 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 2d9iA17 ILE 67 HG13 -0.05 0.16 0.04 -0.04 1.21 1.31 2d9iA17 ILE 67 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 2d9iA17 ILE 67 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 2d9iA17 LYS 68 H -0.02 0.54 -0.10 -0.55 8.42 8.30 2d9iA17 LYS 68 HA -0.01 -0.00 0.46 -0.75 4.32 4.02 2d9iA17 LYS 68 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2d9iA17 LYS 68 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2d9iA17 LYS 68 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.35 2d9iA17 LYS 68 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2d9iA17 LYS 68 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2d9iA17 LYS 68 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2d9iA17 LYS 68 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2d9iA17 LYS 68 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 2d9iA17 TYR 69 H 0.10 0.68 -0.08 -0.55 8.29 8.43 2d9iA17 TYR 69 HA -0.05 0.02 0.44 -0.75 4.56 4.22 2d9iA17 TYR 69 HB2 -0.03 -0.07 0.00 -0.04 3.06 2.92 2d9iA17 TYR 69 HB3 -0.03 0.11 0.09 -0.04 2.98 3.11 2d9iA17 TYR 69 HD2 0.04 0.02 -0.20 -0.04 7.15 6.97 2d9iA17 TYR 69 HE2 0.19 0.01 -0.07 -0.04 6.85 6.93 2d9iA17 LEU 70 H 0.07 0.66 -0.07 -0.55 8.37 8.49 2d9iA17 LEU 70 HA 0.38 0.00 0.37 -0.75 4.35 4.34 2d9iA17 LEU 70 HB2 -0.30 0.10 0.16 -0.04 1.64 1.56 2d9iA17 LEU 70 HB3 -0.04 0.14 0.01 -0.04 1.64 1.71 2d9iA17 LEU 70 HG -0.06 0.21 -0.01 -0.04 1.64 1.74 2d9iA17 LEU 70 HD13 -0.56 -0.02 -0.17 -0.04 0.93 0.14 2d9iA17 LEU 70 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2d9iA17 ILE 71 H -0.04 0.52 -0.12 -0.55 8.25 8.06 2d9iA17 ILE 71 HA 0.05 0.00 0.32 -0.75 4.18 3.80 2d9iA17 ILE 71 HB -0.02 0.13 0.10 -0.04 1.89 2.06 2d9iA17 ILE 71 HG12 0.13 -0.06 0.04 -0.04 1.49 1.56 2d9iA17 ILE 71 HG13 0.03 0.18 0.16 -0.04 1.21 1.54 2d9iA17 ILE 71 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2d9iA17 ILE 71 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 2d9iA17 SER 72 H -0.14 0.32 -0.47 -0.55 8.46 7.63 2d9iA17 SER 72 HA -0.16 -0.01 0.37 -0.75 4.49 3.93 2d9iA17 SER 72 HB2 -0.28 0.01 0.16 -0.04 3.95 3.80 2d9iA17 SER 72 HB3 -0.64 0.21 0.17 -0.04 3.93 3.63 2d9iA17 HIS 73 H -0.26 0.38 -0.14 -0.55 8.41 7.85 2d9iA17 HIS 73 HA -0.24 0.11 0.69 -0.75 4.63 4.43 2d9iA17 HIS 73 HB2 -0.46 0.04 0.10 -0.04 3.26 2.90 2d9iA17 HIS 73 HB3 -0.81 -0.03 0.16 -0.04 3.20 2.47 2d9iA17 HIS 73 HD2 -0.15 0.04 -0.03 -0.04 6.97 6.78 2d9iA17 HIS 73 HE1 0.04 -0.04 -0.03 -0.04 7.75 7.67 2d9iA17 SER 74 H -0.09 0.47 -0.69 -0.55 8.46 7.61 2d9iA17 SER 74 HA 0.01 0.01 0.27 -0.75 4.49 4.03 2d9iA17 SER 74 HB2 -0.09 0.13 -0.19 -0.04 3.95 3.76 2d9iA17 SER 74 HB3 -0.02 -0.10 0.21 -0.04 3.93 3.98 2d9iA17 PHE 75 H 0.08 0.59 -0.30 -0.55 8.34 8.16 2d9iA17 PHE 75 HA 0.08 0.09 0.50 -0.75 4.62 4.53 2d9iA17 PHE 75 HB2 0.03 -0.08 0.12 -0.04 3.15 3.17 2d9iA17 PHE 75 HB3 0.05 -0.02 -0.06 -0.04 3.06 2.99 2d9iA17 PHE 75 HD2 0.11 0.03 0.03 -0.04 7.28 7.40 2d9iA17 PHE 75 HE2 0.15 -0.05 0.01 -0.04 7.38 7.45 2d9iA17 PHE 75 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2d9iA17 ARG 76 H 0.24 0.21 0.27 -0.55 8.46 8.62 2d9iA17 ARG 76 HA 0.27 0.04 0.42 -0.75 4.34 4.32 2d9iA17 ARG 76 HB2 0.11 0.08 0.19 -0.04 1.90 2.24 2d9iA17 ARG 76 HB3 0.13 -0.05 0.11 -0.04 1.80 1.95 2d9iA17 ARG 76 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 2d9iA17 ARG 76 HG3 0.03 0.00 0.04 -0.04 1.67 1.70 2d9iA17 ARG 76 HD2 0.06 0.01 0.05 -0.04 3.22 3.30 2d9iA17 ARG 76 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 2d9iA17 PHE 77 H 0.08 0.23 0.26 -0.55 8.34 8.36 2d9iA17 PHE 77 HA 0.01 0.34 0.74 -0.75 4.62 4.96 2d9iA17 PHE 77 HB2 0.00 -0.15 -0.08 -0.04 3.15 2.88 2d9iA17 PHE 77 HB3 0.03 0.10 -0.27 -0.04 3.06 2.89 2d9iA17 PHE 77 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 2d9iA17 PHE 77 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2d9iA17 PHE 77 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2d9iA17 SER 78 H 0.06 0.34 0.20 -0.55 8.46 8.52 2d9iA17 SER 78 HA -0.21 0.16 0.90 -0.75 4.49 4.58 2d9iA17 SER 78 HB2 -0.10 0.07 -0.09 -0.04 3.95 3.79 2d9iA17 SER 78 HB3 -0.08 -0.02 0.12 -0.04 3.93 3.91 2d9iA17 GLU 79 H -0.12 0.21 0.08 -0.55 8.60 8.22 2d9iA17 GLU 79 HA 0.02 0.07 0.67 -0.75 4.29 4.30 2d9iA17 GLU 79 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2d9iA17 GLU 79 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 2d9iA17 GLU 79 HG2 -0.00 0.12 0.02 -0.04 2.34 2.44 2d9iA17 GLU 79 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 2d9iA17 ILE 80 H -0.02 0.17 0.33 -0.55 8.25 8.18 2d9iA17 ILE 80 HA -0.03 0.20 0.79 -0.75 4.18 4.39 2d9iA17 ILE 80 HB -0.03 0.00 0.06 -0.04 1.89 1.88 2d9iA17 ILE 80 HG12 -0.03 0.03 0.08 -0.04 1.49 1.52 2d9iA17 ILE 80 HG13 -0.02 -0.01 -0.11 -0.04 1.21 1.03 2d9iA17 ILE 80 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.70 2d9iA17 ILE 80 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 2d9iA17 LYS 81 H -0.01 0.12 0.19 -0.55 8.42 8.16 2d9iA17 LYS 81 HA -0.01 0.30 0.87 -0.75 4.32 4.73 2d9iA17 LYS 81 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 2d9iA17 LYS 81 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2d9iA17 LYS 81 HG2 -0.01 -0.02 -0.64 -0.04 1.46 0.75 2d9iA17 LYS 81 HG3 0.00 -0.00 -0.12 -0.04 1.46 1.30 2d9iA17 LYS 81 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2d9iA17 LYS 81 HD3 0.00 0.14 0.01 -0.04 1.68 1.79 2d9iA17 LYS 81 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 2d9iA17 LYS 81 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2d9iA17 PRO 82 HA -0.09 0.12 0.40 -0.51 4.44 4.36 2d9iA17 PRO 82 HB2 -0.03 0.03 0.09 -0.04 2.28 2.33 2d9iA17 PRO 82 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2d9iA17 PRO 82 HG2 0.06 0.05 -0.01 -0.04 2.03 2.08 2d9iA17 PRO 82 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2d9iA17 PRO 82 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2d9iA17 PRO 82 HD3 -0.00 0.21 0.16 -0.04 3.65 3.98 2d9iA17 GLY 83 H -0.01 -0.02 -0.84 -0.55 8.43 7.00 2d9iA17 GLY 83 HA2 -0.06 0.02 0.65 -0.51 4.01 4.10 2d9iA17 GLY 83 HA3 0.06 0.19 0.30 -0.51 4.01 4.06 2d9iA17 CYS 84 H -0.02 0.43 0.05 -0.55 8.50 8.42 2d9iA17 CYS 84 HA 0.01 0.23 0.71 -0.75 4.58 4.77 2d9iA17 CYS 84 HB2 0.01 0.02 -0.29 -0.04 2.97 2.68 2d9iA17 CYS 84 HB3 0.00 -0.08 -0.01 -0.04 2.97 2.83 2d9iA17 LEU 85 H 0.01 0.30 0.20 -0.55 8.37 8.34 2d9iA17 LEU 85 HA 0.06 0.12 0.91 -0.75 4.35 4.69 2d9iA17 LEU 85 HB2 -0.00 0.01 0.17 -0.04 1.64 1.77 2d9iA17 LEU 85 HB3 0.05 0.04 -0.05 -0.04 1.64 1.64 2d9iA17 LEU 85 HG 0.00 -0.09 -0.42 -0.04 1.64 1.09 2d9iA17 LEU 85 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.74 2d9iA17 LEU 85 HD23 0.11 0.02 -0.00 -0.04 0.89 0.98 2d9iA17 LYS 86 H 0.05 0.24 0.12 -0.55 8.42 8.28 2d9iA17 LYS 86 HA 0.01 0.26 0.92 -0.75 4.32 4.75 2d9iA17 LYS 86 HB2 -0.09 -0.03 0.06 -0.04 1.87 1.77 2d9iA17 LYS 86 HB3 -0.08 -0.03 0.24 -0.04 1.79 1.88 2d9iA17 LYS 86 HG2 -0.19 0.01 -0.09 -0.04 1.46 1.15 2d9iA17 LYS 86 HG3 -0.48 -0.01 -0.06 -0.04 1.46 0.87 2d9iA17 LYS 86 HD2 -0.09 -0.00 -0.49 -0.04 1.69 1.07 2d9iA17 LYS 86 HD3 -0.42 0.02 -0.22 -0.04 1.68 1.02 2d9iA17 LYS 86 HE2 -0.25 0.04 -0.12 -0.04 2.99 2.61 2d9iA17 LYS 86 HE3 -0.42 -0.01 -0.07 -0.04 2.99 2.45 2d9iA17 VAL 87 H 0.04 0.43 0.28 -0.55 8.24 8.44 2d9iA17 VAL 87 HA 0.12 0.33 0.99 -0.75 4.13 4.82 2d9iA17 VAL 87 HB -0.06 -0.04 0.09 -0.04 2.12 2.07 2d9iA17 VAL 87 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.71 2d9iA17 VAL 87 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 2d9iA17 MET 88 H 0.13 0.50 0.19 -0.55 8.47 8.73 2d9iA17 MET 88 HA 0.09 0.15 0.83 -0.75 4.52 4.84 2d9iA17 MET 88 HB2 0.12 -0.03 0.18 -0.04 2.15 2.38 2d9iA17 MET 88 HB3 0.09 0.08 0.02 -0.04 2.03 2.17 2d9iA17 MET 88 HG2 0.06 -0.06 -0.18 -0.04 2.63 2.41 2d9iA17 MET 88 HG3 0.06 -0.04 -0.04 -0.04 2.56 2.50 2d9iA17 MET 88 HE3 0.05 -0.03 -0.11 -0.04 2.10 1.97 2d9iA17 LEU 89 H -0.02 0.33 0.28 -0.55 8.37 8.42 2d9iA17 LEU 89 HA 0.05 -0.03 0.40 -0.75 4.35 4.02 2d9iA17 LEU 89 HB2 -0.13 0.06 0.02 -0.04 1.64 1.55 2d9iA17 LEU 89 HB3 0.03 0.06 -0.01 -0.04 1.64 1.67 2d9iA17 LEU 89 HG -0.08 -0.03 -0.05 -0.04 1.64 1.44 2d9iA17 LEU 89 HD13 -0.13 0.01 -0.15 -0.04 0.93 0.62 2d9iA17 LEU 89 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2d9iA17 LYS 90 H 0.21 0.09 0.18 -0.55 8.42 8.34 2d9iA17 LYS 90 HA 0.12 0.00 0.51 -0.75 4.32 4.19 2d9iA17 LYS 90 HB2 0.14 -0.01 0.15 -0.04 1.87 2.10 2d9iA17 LYS 90 HB3 0.08 0.06 0.02 -0.04 1.79 1.91 2d9iA17 LYS 90 HG2 0.09 0.02 0.10 -0.04 1.46 1.62 2d9iA17 LYS 90 HG3 0.36 0.01 0.15 -0.04 1.46 1.94 2d9iA17 LYS 90 HD2 0.19 -0.03 0.05 -0.04 1.69 1.86 2d9iA17 LYS 90 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 2d9iA17 LYS 90 HE2 -0.21 0.01 0.06 -0.04 2.99 2.81 2d9iA17 LYS 90 HE3 -0.89 -0.00 0.02 -0.04 2.99 2.08 2d9iA17 SER 91 H 0.10 0.09 0.26 -0.55 8.46 8.36 2d9iA17 SER 91 HA 0.18 0.16 0.63 -0.75 4.49 4.71 2d9iA17 SER 91 HB2 0.21 0.07 0.09 -0.04 3.95 4.28 2d9iA17 SER 91 HB3 0.11 -0.08 0.15 -0.04 3.93 4.06 2d9iA17 GLY 92 H 0.07 0.01 0.12 -0.55 8.43 8.07 2d9iA17 GLY 92 HA2 0.03 0.27 0.88 -0.51 4.01 4.69 2d9iA17 GLY 92 HA3 0.03 -0.00 0.24 -0.51 4.01 3.77 2d9iA17 PRO 93 HA 0.01 0.03 0.40 -0.51 4.44 4.37 2d9iA17 PRO 93 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2d9iA17 PRO 93 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2d9iA17 PRO 93 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2d9iA17 PRO 93 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 2d9iA17 PRO 93 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 2d9iA17 PRO 93 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 2d9iA17 SER 94 H 0.00 0.20 0.28 -0.55 8.46 8.39 2d9iA17 SER 94 HA 0.00 0.08 0.45 -0.75 4.49 4.27 2d9iA17 SER 94 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2d9iA17 SER 94 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 2d9iA17 SER 95 H -0.02 0.05 0.08 -0.55 8.46 8.03 2d9iA17 SER 95 HA -0.01 0.15 0.70 -0.75 4.49 4.58 2d9iA17 SER 95 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 2d9iA17 SER 95 HB3 -0.03 0.03 0.05 -0.04 3.93 3.95 2d9iA17 GLY 96 H -0.01 0.15 0.05 -0.55 8.43 8.08 2d9iA17 GLY 96 HA2 -0.01 0.20 0.50 -0.51 4.01 4.20 2d9iA17 GLY 96 HA3 -0.00 0.10 0.10 -0.51 4.01 3.69