============================================================================= 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 12 1.000 -17.031 -6.502 -1.751 -99.200 -91.000 PHE 19 1.000 -24.653 3.387 -0.521 -99.200 -91.000 TYR 24 0.840 -24.260 10.596 0.690 -99.200 -91.000 HIS 27 0.900 -17.548 8.779 2.760 -99.200 -91.000 HIS 28 0.900 -21.133 1.188 1.422 -99.200 -91.000 TYR 31 0.840 -15.056 7.566 4.796 -99.200 -91.000 HIS 33 0.900 -17.873 -2.986 0.687 -99.200 -91.000 HIS 35 0.900 -8.099 -0.622 -0.138 -99.200 -91.000 PHE 39 1.000 -0.799 -0.697 -1.154 -99.200 -91.000 PHE 50 1.000 1.449 8.649 -0.750 -99.200 -91.000 PHE 52 1.000 -7.760 5.743 -4.559 -99.200 -91.000 HIS 55 0.900 -3.482 9.330 -5.374 -99.200 -91.000 HIS 59 0.900 5.815 9.557 -1.144 -99.200 -91.000 HIS 63 0.900 10.813 10.054 -0.577 -99.200 -91.000 TYR 69 0.840 1.627 20.955 -3.881 -99.200 -91.000 PHE 73 1.000 -4.558 17.989 8.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA17 GLY 1 HA2 -0.00 -0.10 0.20 -0.51 4.01 3.60 2dlkA17 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 2dlkA17 SER 2 H -0.00 0.15 0.03 -0.55 8.46 8.09 2dlkA17 SER 2 HA -0.00 0.16 0.87 -0.75 4.49 4.77 2dlkA17 SER 2 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 2dlkA17 SER 2 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 2dlkA17 SER 3 H -0.00 0.28 0.09 -0.55 8.46 8.28 2dlkA17 SER 3 HA -0.01 0.14 0.90 -0.75 4.49 4.77 2dlkA17 SER 3 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2dlkA17 SER 3 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.84 2dlkA17 GLY 4 H -0.01 0.14 -0.01 -0.55 8.43 8.00 2dlkA17 GLY 4 HA2 -0.01 0.07 0.37 -0.51 4.01 3.94 2dlkA17 GLY 4 HA3 -0.00 0.09 0.41 -0.51 4.01 4.00 2dlkA17 SER 5 H -0.01 0.16 0.11 -0.55 8.46 8.18 2dlkA17 SER 5 HA -0.01 0.15 0.88 -0.75 4.49 4.75 2dlkA17 SER 5 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.03 2dlkA17 SER 5 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 2dlkA17 SER 6 H -0.01 0.20 0.21 -0.55 8.46 8.32 2dlkA17 SER 6 HA -0.01 0.20 0.91 -0.75 4.49 4.84 2dlkA17 SER 6 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.76 2dlkA17 SER 6 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2dlkA17 GLY 7 H -0.00 0.26 0.17 -0.55 8.43 8.32 2dlkA17 GLY 7 HA2 0.00 0.11 0.59 -0.51 4.01 4.20 2dlkA17 GLY 7 HA3 -0.02 0.00 0.12 -0.51 4.01 3.60 2dlkA17 MET 8 H 0.04 0.45 0.07 -0.55 8.47 8.48 2dlkA17 MET 8 HA 0.04 0.20 0.97 -0.75 4.52 4.98 2dlkA17 MET 8 HB2 0.09 0.15 0.13 -0.04 2.15 2.48 2dlkA17 MET 8 HB3 0.09 0.02 0.02 -0.04 2.03 2.11 2dlkA17 MET 8 HG2 0.04 0.02 0.06 -0.04 2.63 2.71 2dlkA17 MET 8 HG3 0.04 -0.00 -0.28 -0.04 2.56 2.27 2dlkA17 MET 8 HE3 0.06 -0.02 -0.10 -0.04 2.10 2.00 2dlkA17 PRO 9 HA 0.02 0.18 0.60 -0.51 4.44 4.73 2dlkA17 PRO 9 HB2 0.04 0.08 -0.11 -0.04 2.28 2.26 2dlkA17 PRO 9 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2dlkA17 PRO 9 HG2 0.04 0.02 -0.02 -0.04 2.03 2.03 2dlkA17 PRO 9 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 2dlkA17 PRO 9 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 2dlkA17 PRO 9 HD3 0.02 0.16 0.07 -0.04 3.65 3.85 2dlkA17 CYS 10 H 0.10 0.51 0.32 -0.55 8.50 8.88 2dlkA17 CYS 10 HA 0.19 0.02 0.55 -0.75 4.58 4.59 2dlkA17 CYS 10 HB2 0.29 0.03 0.14 -0.04 2.97 3.39 2dlkA17 CYS 10 HB3 0.21 -0.06 0.26 -0.04 2.97 3.35 2dlkA17 ASP 11 H 0.09 0.19 0.20 -0.55 8.40 8.34 2dlkA17 ASP 11 HA 0.04 0.05 0.25 -0.75 4.63 4.21 2dlkA17 ASP 11 HB2 0.04 0.01 0.14 -0.04 2.71 2.85 2dlkA17 ASP 11 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2dlkA17 PHE 12 H 0.13 -0.11 -0.62 -0.55 8.34 7.19 2dlkA17 PHE 12 HA -0.04 0.08 0.44 -0.75 4.62 4.34 2dlkA17 PHE 12 HB2 -0.37 -0.08 0.06 -0.04 3.15 2.73 2dlkA17 PHE 12 HB3 -0.09 -0.08 0.04 -0.04 3.06 2.89 2dlkA17 PHE 12 HD2 -0.18 0.09 -0.05 -0.04 7.28 7.09 2dlkA17 PHE 12 HE2 0.06 0.03 0.03 -0.04 7.38 7.46 2dlkA17 PHE 12 HZ 0.07 -0.01 0.02 -0.04 7.32 7.35 2dlkA17 PRO 13 HA 0.12 0.05 0.47 -0.51 4.44 4.58 2dlkA17 PRO 13 HB2 0.09 0.02 0.01 -0.04 2.28 2.36 2dlkA17 PRO 13 HB3 0.05 0.05 0.14 -0.04 2.02 2.21 2dlkA17 PRO 13 HG2 0.10 0.01 0.14 -0.04 2.03 2.23 2dlkA17 PRO 13 HG3 -0.04 0.03 0.12 -0.04 2.03 2.10 2dlkA17 PRO 13 HD2 -0.46 0.03 0.26 -0.04 3.68 3.47 2dlkA17 PRO 13 HD3 -0.11 0.26 0.30 -0.04 3.65 4.06 2dlkA17 GLY 14 H 0.10 0.15 0.11 -0.55 8.43 8.25 2dlkA17 GLY 14 HA2 0.07 0.01 0.35 -0.51 4.01 3.94 2dlkA17 GLY 14 HA3 0.11 0.18 0.61 -0.51 4.01 4.40 2dlkA17 CYS 15 H 0.18 0.32 -0.83 -0.55 8.50 7.63 2dlkA17 CYS 15 HA 0.06 0.05 0.28 -0.75 4.58 4.22 2dlkA17 CYS 15 HB2 0.25 0.03 0.03 -0.04 2.97 3.24 2dlkA17 CYS 15 HB3 0.22 0.12 0.14 -0.04 2.97 3.41 2dlkA17 GLY 16 H 0.10 0.13 -0.07 -0.55 8.43 8.04 2dlkA17 GLY 16 HA2 0.02 -0.03 0.24 -0.51 4.01 3.74 2dlkA17 GLY 16 HA3 0.02 0.22 0.64 -0.51 4.01 4.38 2dlkA17 ARG 17 H 0.06 0.04 0.10 -0.55 8.46 8.10 2dlkA17 ARG 17 HA -0.21 0.25 0.93 -0.75 4.34 4.55 2dlkA17 ARG 17 HB2 0.08 -0.07 0.05 -0.04 1.90 1.92 2dlkA17 ARG 17 HB3 -0.36 0.02 -0.06 -0.04 1.80 1.36 2dlkA17 ARG 17 HG2 0.03 0.11 -0.40 -0.04 1.67 1.37 2dlkA17 ARG 17 HG3 0.20 -0.00 -0.10 -0.04 1.67 1.72 2dlkA17 ARG 17 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.03 2dlkA17 ARG 17 HD3 -0.11 0.06 0.01 -0.04 3.22 3.14 2dlkA17 ILE 18 H -0.61 0.26 0.14 -0.55 8.25 7.50 2dlkA17 ILE 18 HA -0.17 0.25 0.85 -0.75 4.18 4.35 2dlkA17 ILE 18 HB -0.22 0.02 -0.03 -0.04 1.89 1.62 2dlkA17 ILE 18 HG12 -0.06 0.00 -0.24 -0.04 1.49 1.15 2dlkA17 ILE 18 HG13 -0.12 -0.06 -0.59 -0.04 1.21 0.40 2dlkA17 ILE 18 HG23 -0.08 0.00 -0.32 -0.04 0.93 0.49 2dlkA17 ILE 18 HD13 -0.06 0.02 -0.15 -0.04 0.88 0.65 2dlkA17 PHE 19 H 0.08 0.83 0.23 -0.55 8.34 8.93 2dlkA17 PHE 19 HA -0.05 0.13 0.84 -0.75 4.62 4.78 2dlkA17 PHE 19 HB2 0.03 0.05 -0.05 -0.04 3.15 3.14 2dlkA17 PHE 19 HB3 0.01 -0.08 0.03 -0.04 3.06 2.98 2dlkA17 PHE 19 HD2 0.01 0.07 -0.12 -0.04 7.28 7.19 2dlkA17 PHE 19 HE2 -0.18 0.01 -0.14 -0.04 7.38 7.03 2dlkA17 PHE 19 HZ -1.04 0.03 -0.08 -0.04 7.32 6.19 2dlkA17 SER 20 H 0.02 0.14 0.19 -0.55 8.46 8.26 2dlkA17 SER 20 HA 0.02 0.10 0.60 -0.75 4.49 4.46 2dlkA17 SER 20 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 2dlkA17 SER 20 HB3 -0.03 0.15 0.23 -0.04 3.93 4.24 2dlkA17 ASN 21 H -0.01 0.04 0.09 -0.55 8.53 8.10 2dlkA17 ASN 21 HA 0.04 0.18 0.66 -0.75 4.76 4.89 2dlkA17 ASN 21 HB2 -0.00 0.01 0.14 -0.04 2.88 2.98 2dlkA17 ASN 21 HB3 0.13 -0.12 0.01 -0.04 2.79 2.77 2dlkA17 ASN 21 HD21 0.05 -0.09 0.08 -0.04 7.03 7.03 2dlkA17 ASN 21 HD22 0.02 0.09 0.02 -0.04 7.74 7.83 2dlkA17 ARG 22 H 0.06 0.22 0.18 -0.55 8.46 8.37 2dlkA17 ARG 22 HA 0.06 0.16 0.41 -0.75 4.34 4.22 2dlkA17 ARG 22 HB2 0.05 -0.01 0.19 -0.04 1.90 2.08 2dlkA17 ARG 22 HB3 0.04 0.02 -0.01 -0.04 1.80 1.82 2dlkA17 ARG 22 HG2 0.05 0.07 0.04 -0.04 1.67 1.79 2dlkA17 ARG 22 HG3 0.04 0.05 0.05 -0.04 1.67 1.77 2dlkA17 ARG 22 HD2 0.05 -0.05 0.04 -0.04 3.22 3.22 2dlkA17 ARG 22 HD3 0.04 0.07 0.01 -0.04 3.22 3.30 2dlkA17 GLN 23 H 0.08 0.13 -0.03 -0.55 8.47 8.10 2dlkA17 GLN 23 HA 0.04 0.08 0.32 -0.75 4.36 4.05 2dlkA17 GLN 23 HB2 0.11 -0.06 0.05 -0.04 2.15 2.22 2dlkA17 GLN 23 HB3 -0.01 0.09 -0.05 -0.04 2.02 2.01 2dlkA17 GLN 23 HG2 0.05 -0.03 0.07 -0.04 2.40 2.45 2dlkA17 GLN 23 HG3 0.03 0.07 0.03 -0.04 2.39 2.48 2dlkA17 GLN 23 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2dlkA17 GLN 23 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 2dlkA17 TYR 24 H 0.25 0.06 -0.56 -0.55 8.29 7.49 2dlkA17 TYR 24 HA -0.12 0.09 0.39 -0.75 4.56 4.16 2dlkA17 TYR 24 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 2dlkA17 TYR 24 HB3 -0.07 0.05 -0.05 -0.04 2.98 2.86 2dlkA17 TYR 24 HD2 0.01 -0.05 -0.01 -0.04 7.15 7.07 2dlkA17 TYR 24 HE2 -0.03 0.03 -0.00 -0.04 6.85 6.81 2dlkA17 LEU 25 H -0.00 0.31 -0.18 -0.55 8.37 7.95 2dlkA17 LEU 25 HA -0.71 0.04 0.37 -0.75 4.35 3.30 2dlkA17 LEU 25 HB2 0.04 0.07 0.07 -0.04 1.64 1.78 2dlkA17 LEU 25 HB3 0.01 0.09 0.26 -0.04 1.64 1.96 2dlkA17 LEU 25 HG 0.03 -0.03 -0.25 -0.04 1.64 1.35 2dlkA17 LEU 25 HD13 0.09 0.01 -0.05 -0.04 0.93 0.93 2dlkA17 LEU 25 HD23 0.08 0.03 -0.02 -0.04 0.89 0.93 2dlkA17 ASN 26 H 0.00 0.53 0.00 -0.55 8.53 8.52 2dlkA17 ASN 26 HA 0.03 0.03 0.37 -0.75 4.76 4.44 2dlkA17 ASN 26 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 2dlkA17 ASN 26 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 2dlkA17 ASN 26 HD21 0.11 0.01 -0.01 -0.04 7.03 7.10 2dlkA17 ASN 26 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.76 2dlkA17 HIS 27 H 0.05 0.49 -0.26 -0.55 8.41 8.13 2dlkA17 HIS 27 HA 0.02 0.02 0.38 -0.75 4.63 4.29 2dlkA17 HIS 27 HB2 -0.17 0.04 0.12 -0.04 3.26 3.21 2dlkA17 HIS 27 HB3 -0.28 0.06 0.12 -0.04 3.20 3.06 2dlkA17 HIS 27 HD2 -0.17 -0.02 -0.01 -0.04 6.97 6.72 2dlkA17 HIS 27 HE1 -1.37 0.02 -0.04 -0.04 7.75 6.31 2dlkA17 HIS 28 H -0.01 0.55 -0.27 -0.55 8.41 8.13 2dlkA17 HIS 28 HA 0.01 0.01 0.45 -0.75 4.63 4.35 2dlkA17 HIS 28 HB2 -0.30 -0.03 0.11 -0.04 3.26 3.00 2dlkA17 HIS 28 HB3 -0.53 0.20 0.28 -0.04 3.20 3.11 2dlkA17 HIS 28 HD2 0.10 0.01 -0.06 -0.04 6.97 6.97 2dlkA17 HIS 28 HE1 0.16 0.05 -0.05 -0.04 7.75 7.87 2dlkA17 LYS 29 H 0.03 0.53 -0.10 -0.55 8.42 8.32 2dlkA17 LYS 29 HA -0.01 -0.05 0.52 -0.75 4.32 4.03 2dlkA17 LYS 29 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 2dlkA17 LYS 29 HB3 -0.01 0.01 0.02 -0.04 1.79 1.76 2dlkA17 LYS 29 HG2 0.08 -0.05 0.02 -0.04 1.46 1.46 2dlkA17 LYS 29 HG3 0.19 0.23 0.09 -0.04 1.46 1.93 2dlkA17 LYS 29 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2dlkA17 LYS 29 HD3 0.08 -0.12 -0.01 -0.04 1.68 1.58 2dlkA17 LYS 29 HE2 0.05 0.11 -0.56 -0.04 2.99 2.54 2dlkA17 LYS 29 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 2dlkA17 LYS 30 H -0.02 0.67 -0.07 -0.55 8.42 8.45 2dlkA17 LYS 30 HA -0.13 0.01 0.31 -0.75 4.32 3.76 2dlkA17 LYS 30 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 2dlkA17 LYS 30 HB3 0.04 0.04 0.05 -0.04 1.79 1.88 2dlkA17 LYS 30 HG2 -0.11 0.05 0.04 -0.04 1.46 1.39 2dlkA17 LYS 30 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2dlkA17 LYS 30 HD2 0.11 -0.04 -0.05 -0.04 1.69 1.67 2dlkA17 LYS 30 HD3 0.06 0.03 -0.05 -0.04 1.68 1.67 2dlkA17 LYS 30 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 2dlkA17 LYS 30 HE3 0.29 -0.05 -0.01 -0.04 2.99 3.18 2dlkA17 TYR 31 H 0.03 0.22 -0.61 -0.55 8.29 7.38 2dlkA17 TYR 31 HA -0.18 0.13 0.78 -0.75 4.56 4.54 2dlkA17 TYR 31 HB2 -0.18 0.13 0.22 -0.04 3.06 3.19 2dlkA17 TYR 31 HB3 -0.10 -0.03 0.00 -0.04 2.98 2.81 2dlkA17 TYR 31 HD2 -0.31 -0.01 -0.08 -0.04 7.15 6.72 2dlkA17 TYR 31 HE2 -0.21 -0.04 -0.03 -0.04 6.85 6.53 2dlkA17 GLN 32 H -0.08 0.53 0.22 -0.55 8.47 8.59 2dlkA17 GLN 32 HA -0.12 0.07 0.53 -0.75 4.36 4.08 2dlkA17 GLN 32 HB2 -0.56 0.11 0.24 -0.04 2.15 1.90 2dlkA17 GLN 32 HB3 -0.33 -0.03 0.04 -0.04 2.02 1.66 2dlkA17 GLN 32 HG2 0.01 -0.03 0.14 -0.04 2.40 2.48 2dlkA17 GLN 32 HG3 0.08 -0.06 0.07 -0.04 2.39 2.44 2dlkA17 GLN 32 HE21 0.10 -0.03 0.01 -0.04 6.97 7.01 2dlkA17 GLN 32 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 2dlkA17 HIS 33 H -0.20 0.12 0.18 -0.55 8.41 7.97 2dlkA17 HIS 33 HA -0.19 0.07 0.49 -0.75 4.63 4.24 2dlkA17 HIS 33 HB2 -0.13 -0.05 0.22 -0.04 3.26 3.26 2dlkA17 HIS 33 HB3 -0.04 -0.06 0.17 -0.04 3.20 3.23 2dlkA17 HIS 33 HD2 -0.44 -0.03 -0.06 -0.04 6.97 6.40 2dlkA17 HIS 33 HE1 -0.86 0.01 -0.02 -0.04 7.75 6.83 2dlkA17 ILE 34 H -0.15 0.01 -1.52 -0.55 8.25 6.04 2dlkA17 ILE 34 HA -0.33 -0.12 0.28 -0.75 4.18 3.26 2dlkA17 ILE 34 HB -0.20 0.14 -0.04 -0.04 1.89 1.75 2dlkA17 ILE 34 HG12 -0.18 -0.08 0.04 -0.04 1.49 1.23 2dlkA17 ILE 34 HG13 -0.14 0.07 0.01 -0.04 1.21 1.10 2dlkA17 ILE 34 HG23 -0.14 0.02 -0.05 -0.04 0.93 0.73 2dlkA17 ILE 34 HD13 -0.20 -0.07 0.14 -0.04 0.88 0.71 2dlkA17 HIS 35 H -0.47 -0.01 0.16 -0.55 8.41 7.54 2dlkA17 HIS 35 HA -0.05 0.07 0.45 -0.75 4.63 4.34 2dlkA17 HIS 35 HB2 -0.13 0.14 0.07 -0.04 3.26 3.30 2dlkA17 HIS 35 HB3 -0.11 -0.15 0.20 -0.04 3.20 3.10 2dlkA17 HIS 35 HD2 -0.02 0.00 0.05 -0.04 6.97 6.96 2dlkA17 HIS 35 HE1 -0.27 -0.09 -0.00 -0.04 7.75 7.34 2dlkA17 GLN 36 H 0.03 0.01 0.19 -0.55 8.47 8.15 2dlkA17 GLN 36 HA -0.04 0.21 0.64 -0.75 4.36 4.41 2dlkA17 GLN 36 HB2 -0.04 0.00 0.04 -0.04 2.15 2.12 2dlkA17 GLN 36 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2dlkA17 GLN 36 HG2 -0.04 -0.13 0.22 -0.04 2.40 2.40 2dlkA17 GLN 36 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.29 2dlkA17 GLN 36 HE21 0.01 0.00 0.08 -0.04 6.97 7.02 2dlkA17 GLN 36 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2dlkA17 LYS 37 H -0.09 -0.03 0.10 -0.55 8.42 7.84 2dlkA17 LYS 37 HA -0.11 0.27 0.84 -0.75 4.32 4.57 2dlkA17 LYS 37 HB2 -0.16 -0.02 0.07 -0.04 1.87 1.72 2dlkA17 LYS 37 HB3 -0.10 0.03 -0.02 -0.04 1.79 1.65 2dlkA17 LYS 37 HG2 -0.18 -0.09 0.05 -0.04 1.46 1.20 2dlkA17 LYS 37 HG3 -0.35 -0.01 -0.22 -0.04 1.46 0.84 2dlkA17 LYS 37 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 2dlkA17 LYS 37 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2dlkA17 LYS 37 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 2dlkA17 LYS 37 HE3 -0.19 -0.02 -0.09 -0.04 2.99 2.65 2dlkA17 SER 38 H -0.17 0.22 0.05 -0.55 8.46 8.01 2dlkA17 SER 38 HA -0.34 0.12 0.76 -0.75 4.49 4.27 2dlkA17 SER 38 HB2 -0.07 -0.00 -0.17 -0.04 3.95 3.67 2dlkA17 SER 38 HB3 -0.10 0.07 -0.31 -0.04 3.93 3.54 2dlkA17 PHE 39 H -0.57 0.18 0.08 -0.55 8.34 7.48 2dlkA17 PHE 39 HA -0.00 -0.02 0.39 -0.75 4.62 4.24 2dlkA17 PHE 39 HB2 0.07 0.03 0.13 -0.04 3.15 3.34 2dlkA17 PHE 39 HB3 0.04 0.04 0.04 -0.04 3.06 3.14 2dlkA17 PHE 39 HD2 -0.01 0.15 0.05 -0.04 7.28 7.44 2dlkA17 PHE 39 HE2 -0.11 0.06 0.06 -0.04 7.38 7.35 2dlkA17 PHE 39 HZ -0.13 -0.02 0.05 -0.04 7.32 7.18 2dlkA17 SER 40 H 0.08 0.08 0.23 -0.55 8.46 8.31 2dlkA17 SER 40 HA 0.01 0.13 0.78 -0.75 4.49 4.65 2dlkA17 SER 40 HB2 -0.02 0.05 0.01 -0.04 3.95 3.95 2dlkA17 SER 40 HB3 0.01 -0.05 0.05 -0.04 3.93 3.91 2dlkA17 CYS 41 H 0.01 0.14 0.00 -0.55 8.50 8.10 2dlkA17 CYS 41 HA 0.14 0.15 0.55 -0.75 4.58 4.67 2dlkA17 CYS 41 HB2 0.19 0.22 0.18 -0.04 2.97 3.51 2dlkA17 CYS 41 HB3 0.09 -0.21 0.22 -0.04 2.97 3.02 2dlkA17 PRO 42 HA 0.01 0.10 0.34 -0.51 4.44 4.38 2dlkA17 PRO 42 HB2 -0.02 0.02 0.15 -0.04 2.28 2.39 2dlkA17 PRO 42 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 2dlkA17 PRO 42 HG2 -0.08 0.03 -0.02 -0.04 2.03 1.93 2dlkA17 PRO 42 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dlkA17 PRO 42 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2dlkA17 PRO 42 HD3 0.07 0.20 0.22 -0.04 3.65 4.09 2dlkA17 GLU 43 H 0.03 0.06 -1.20 -0.55 8.60 6.95 2dlkA17 GLU 43 HA 0.00 0.27 0.95 -0.75 4.29 4.76 2dlkA17 GLU 43 HB2 -0.10 0.10 -0.09 -0.04 2.09 1.95 2dlkA17 GLU 43 HB3 0.09 -0.10 0.05 -0.04 1.99 1.99 2dlkA17 GLU 43 HG2 0.20 0.02 -0.01 -0.04 2.34 2.51 2dlkA17 GLU 43 HG3 0.08 -0.16 -0.13 -0.04 2.34 2.08 2dlkA17 PRO 44 HA 0.02 0.14 0.41 -0.51 4.44 4.49 2dlkA17 PRO 44 HB2 0.02 0.08 -0.02 -0.04 2.28 2.31 2dlkA17 PRO 44 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2dlkA17 PRO 44 HG2 0.02 -0.08 0.15 -0.04 2.03 2.09 2dlkA17 PRO 44 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2dlkA17 PRO 44 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 2dlkA17 PRO 44 HD3 0.01 0.25 0.15 -0.04 3.65 4.02 2dlkA17 ALA 45 H 0.04 0.10 0.00 -0.55 8.40 8.00 2dlkA17 ALA 45 HA 0.03 0.11 0.35 -0.75 4.34 4.08 2dlkA17 ALA 45 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 2dlkA17 CYS 46 H 0.11 -0.06 -0.31 -0.55 8.50 7.68 2dlkA17 CYS 46 HA 0.10 0.11 0.39 -0.75 4.58 4.42 2dlkA17 CYS 46 HB2 0.26 0.05 0.02 -0.04 2.97 3.26 2dlkA17 CYS 46 HB3 0.27 -0.10 0.05 -0.04 2.97 3.15 2dlkA17 GLY 47 H 0.09 0.29 -0.11 -0.55 8.43 8.15 2dlkA17 GLY 47 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2dlkA17 GLY 47 HA3 -0.00 0.11 0.34 -0.51 4.01 3.95 2dlkA17 LYS 48 H 0.03 0.02 -0.08 -0.55 8.42 7.83 2dlkA17 LYS 48 HA -0.29 0.21 0.82 -0.75 4.32 4.30 2dlkA17 LYS 48 HB2 -0.28 -0.07 0.06 -0.04 1.87 1.54 2dlkA17 LYS 48 HB3 -0.75 -0.01 -0.09 -0.04 1.79 0.90 2dlkA17 LYS 48 HG2 0.01 0.19 -0.23 -0.04 1.46 1.38 2dlkA17 LYS 48 HG3 0.27 -0.02 -0.07 -0.04 1.46 1.60 2dlkA17 LYS 48 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.71 2dlkA17 LYS 48 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.54 2dlkA17 LYS 48 HE2 -0.12 0.16 0.02 -0.04 2.99 3.01 2dlkA17 LYS 48 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.84 2dlkA17 SER 49 H -0.46 0.25 0.17 -0.55 8.46 7.88 2dlkA17 SER 49 HA -0.25 0.28 0.98 -0.75 4.49 4.75 2dlkA17 SER 49 HB2 -0.20 -0.03 0.02 -0.04 3.95 3.71 2dlkA17 SER 49 HB3 -0.11 0.07 -0.15 -0.04 3.93 3.70 2dlkA17 PHE 50 H 0.11 0.50 0.13 -0.55 8.34 8.53 2dlkA17 PHE 50 HA 0.08 0.14 0.88 -0.75 4.62 4.97 2dlkA17 PHE 50 HB2 0.13 0.01 -0.04 -0.04 3.15 3.20 2dlkA17 PHE 50 HB3 0.19 -0.09 -0.01 -0.04 3.06 3.11 2dlkA17 PHE 50 HD2 0.05 0.00 -0.11 -0.04 7.28 7.18 2dlkA17 PHE 50 HE2 -0.39 0.04 -0.12 -0.04 7.38 6.86 2dlkA17 PHE 50 HZ -0.61 0.03 -0.11 -0.04 7.32 6.59 2dlkA17 ASN 51 H 0.21 0.16 0.11 -0.55 8.53 8.47 2dlkA17 ASN 51 HA 0.10 0.12 0.48 -0.75 4.76 4.70 2dlkA17 ASN 51 HB2 0.03 -0.07 0.10 -0.04 2.88 2.90 2dlkA17 ASN 51 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 2dlkA17 ASN 51 HD21 0.17 -0.07 0.08 -0.04 7.03 7.18 2dlkA17 ASN 51 HD22 0.04 0.07 0.04 -0.04 7.74 7.85 2dlkA17 PHE 52 H 0.35 0.05 -0.03 -0.55 8.34 8.16 2dlkA17 PHE 52 HA 0.02 0.13 0.59 -0.75 4.62 4.61 2dlkA17 PHE 52 HB2 -0.42 -0.00 0.15 -0.04 3.15 2.84 2dlkA17 PHE 52 HB3 -0.19 -0.10 0.02 -0.04 3.06 2.76 2dlkA17 PHE 52 HD2 -0.10 -0.05 0.05 -0.04 7.28 7.14 2dlkA17 PHE 52 HE2 -0.03 0.04 0.00 -0.04 7.38 7.35 2dlkA17 PHE 52 HZ -0.01 0.03 -0.01 -0.04 7.32 7.28 2dlkA17 LYS 53 H 0.00 0.24 0.22 -0.55 8.42 8.32 2dlkA17 LYS 53 HA -0.42 0.14 0.34 -0.75 4.32 3.62 2dlkA17 LYS 53 HB2 -0.11 -0.08 0.16 -0.04 1.87 1.80 2dlkA17 LYS 53 HB3 -0.31 0.05 0.03 -0.04 1.79 1.51 2dlkA17 LYS 53 HG2 -1.26 0.05 0.09 -0.04 1.46 0.30 2dlkA17 LYS 53 HG3 -0.08 0.03 0.17 -0.04 1.46 1.54 2dlkA17 LYS 53 HD2 -0.21 0.00 0.03 -0.04 1.69 1.48 2dlkA17 LYS 53 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 2dlkA17 LYS 53 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 2dlkA17 LYS 53 HE3 -0.05 -0.07 0.06 -0.04 2.99 2.90 2dlkA17 LYS 54 H 0.03 0.09 -0.13 -0.55 8.42 7.86 2dlkA17 LYS 54 HA -0.02 0.09 0.33 -0.75 4.32 3.96 2dlkA17 LYS 54 HB2 0.04 0.07 -0.01 -0.04 1.87 1.92 2dlkA17 LYS 54 HB3 0.04 0.04 0.08 -0.04 1.79 1.91 2dlkA17 LYS 54 HG2 0.13 -0.13 -0.03 -0.04 1.46 1.40 2dlkA17 LYS 54 HG3 0.17 0.06 -0.07 -0.04 1.46 1.57 2dlkA17 LYS 54 HD2 0.05 0.03 0.00 -0.04 1.69 1.74 2dlkA17 LYS 54 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2dlkA17 LYS 54 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2dlkA17 LYS 54 HE3 0.11 -0.00 -0.06 -0.04 2.99 3.00 2dlkA17 HIS 55 H 0.17 0.04 -0.37 -0.55 8.41 7.70 2dlkA17 HIS 55 HA -0.13 0.02 0.33 -0.75 4.63 4.10 2dlkA17 HIS 55 HB2 0.10 0.17 0.12 -0.04 3.26 3.61 2dlkA17 HIS 55 HB3 -0.19 0.04 -0.06 -0.04 3.20 2.95 2dlkA17 HIS 55 HD2 -0.10 -0.05 -0.05 -0.04 6.97 6.72 2dlkA17 HIS 55 HE1 -0.10 0.03 0.01 -0.04 7.75 7.64 2dlkA17 LEU 56 H 0.01 0.43 -0.17 -0.55 8.37 8.10 2dlkA17 LEU 56 HA -0.47 -0.00 0.29 -0.75 4.35 3.42 2dlkA17 LEU 56 HB2 0.23 0.01 0.04 -0.04 1.64 1.88 2dlkA17 LEU 56 HB3 -0.07 0.16 0.15 -0.04 1.64 1.84 2dlkA17 LEU 56 HG 0.02 0.00 -0.40 -0.04 1.64 1.22 2dlkA17 LEU 56 HD13 0.28 -0.00 -0.12 -0.04 0.93 1.05 2dlkA17 LEU 56 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2dlkA17 LYS 57 H -0.08 0.48 -0.20 -0.55 8.42 8.08 2dlkA17 LYS 57 HA -0.04 -0.01 0.33 -0.75 4.32 3.85 2dlkA17 LYS 57 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.82 2dlkA17 LYS 57 HB3 -0.05 0.22 0.17 -0.04 1.79 2.10 2dlkA17 LYS 57 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 2dlkA17 LYS 57 HG3 -0.04 -0.00 -0.20 -0.04 1.46 1.18 2dlkA17 LYS 57 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 2dlkA17 LYS 57 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2dlkA17 LYS 57 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2dlkA17 LYS 57 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dlkA17 GLU 58 H -0.09 0.43 -0.24 -0.55 8.60 8.15 2dlkA17 GLU 58 HA -0.06 -0.00 0.49 -0.75 4.29 3.96 2dlkA17 GLU 58 HB2 -0.17 0.10 0.19 -0.04 2.09 2.17 2dlkA17 GLU 58 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 2dlkA17 GLU 58 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 2dlkA17 GLU 58 HG3 -0.09 0.15 0.06 -0.04 2.34 2.43 2dlkA17 HIS 59 H -0.19 0.51 0.05 -0.55 8.41 8.23 2dlkA17 HIS 59 HA -0.09 -0.04 0.30 -0.75 4.63 4.05 2dlkA17 HIS 59 HB2 -0.70 -0.06 0.04 -0.04 3.26 2.51 2dlkA17 HIS 59 HB3 -0.35 0.19 0.11 -0.04 3.20 3.11 2dlkA17 HIS 59 HD2 0.28 0.03 -0.15 -0.04 6.97 7.08 2dlkA17 HIS 59 HE1 0.25 0.01 -0.04 -0.04 7.75 7.93 2dlkA17 MET 60 H -0.01 0.33 -1.00 -0.55 8.47 7.25 2dlkA17 MET 60 HA -0.03 -0.01 0.43 -0.75 4.52 4.16 2dlkA17 MET 60 HB2 -0.02 0.28 0.23 -0.04 2.15 2.61 2dlkA17 MET 60 HB3 -0.01 -0.09 0.04 -0.04 2.03 1.93 2dlkA17 MET 60 HG2 0.08 0.08 -0.03 -0.04 2.63 2.72 2dlkA17 MET 60 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 2dlkA17 MET 60 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.08 2dlkA17 LYS 61 H -0.04 0.45 0.19 -0.55 8.42 8.46 2dlkA17 LYS 61 HA -0.02 -0.03 0.43 -0.75 4.32 3.94 2dlkA17 LYS 61 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 2dlkA17 LYS 61 HB3 -0.03 0.02 0.22 -0.04 1.79 1.96 2dlkA17 LYS 61 HG2 -0.05 0.18 0.04 -0.04 1.46 1.58 2dlkA17 LYS 61 HG3 -0.04 0.02 -0.31 -0.04 1.46 1.08 2dlkA17 LYS 61 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.53 2dlkA17 LYS 61 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.57 2dlkA17 LYS 61 HE2 -0.06 -0.00 0.10 -0.04 2.99 2.98 2dlkA17 LYS 61 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.85 2dlkA17 LEU 62 H -0.08 0.29 -0.46 -0.55 8.37 7.57 2dlkA17 LEU 62 HA -0.05 0.04 0.29 -0.75 4.35 3.87 2dlkA17 LEU 62 HB2 -0.18 0.31 0.10 -0.04 1.64 1.82 2dlkA17 LEU 62 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.45 2dlkA17 LEU 62 HG -0.05 -0.05 -0.07 -0.04 1.64 1.42 2dlkA17 LEU 62 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2dlkA17 LEU 62 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 2dlkA17 HIS 63 H -0.03 0.40 -0.33 -0.55 8.41 7.90 2dlkA17 HIS 63 HA -0.06 0.03 0.46 -0.75 4.63 4.31 2dlkA17 HIS 63 HB2 -0.11 0.23 0.24 -0.04 3.26 3.58 2dlkA17 HIS 63 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.02 2dlkA17 HIS 63 HD2 -0.63 0.17 0.01 -0.04 6.97 6.48 2dlkA17 HIS 63 HE1 0.06 -0.11 -0.01 -0.04 7.75 7.64 2dlkA17 SER 64 H 0.03 0.22 -0.09 -0.55 8.46 8.08 2dlkA17 SER 64 HA 0.02 -0.03 0.44 -0.75 4.49 4.17 2dlkA17 SER 64 HB2 0.00 0.06 0.25 -0.04 3.95 4.22 2dlkA17 SER 64 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2dlkA17 ASP 65 H -0.01 0.40 0.07 -0.55 8.40 8.32 2dlkA17 ASP 65 HA -0.01 -0.05 0.41 -0.75 4.63 4.22 2dlkA17 ASP 65 HB2 -0.01 -0.16 0.11 -0.04 2.71 2.61 2dlkA17 ASP 65 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 2dlkA17 THR 66 H -0.01 -0.04 0.15 -0.55 8.28 7.84 2dlkA17 THR 66 HA -0.01 0.23 0.56 -0.75 4.39 4.42 2dlkA17 THR 66 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2dlkA17 THR 66 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2dlkA17 ARG 67 H -0.01 -0.06 0.05 -0.55 8.46 7.89 2dlkA17 ARG 67 HA -0.01 0.00 0.40 -0.75 4.34 3.99 2dlkA17 ARG 67 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 2dlkA17 ARG 67 HB3 0.00 -0.01 0.06 -0.04 1.80 1.80 2dlkA17 ARG 67 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 2dlkA17 ARG 67 HG3 0.01 0.11 -0.13 -0.04 1.67 1.62 2dlkA17 ARG 67 HD2 -0.00 0.03 0.05 -0.04 3.22 3.25 2dlkA17 ARG 67 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2dlkA17 ASP 68 H -0.00 0.13 0.24 -0.55 8.40 8.22 2dlkA17 ASP 68 HA 0.02 0.13 0.75 -0.75 4.63 4.79 2dlkA17 ASP 68 HB2 -0.00 -0.07 0.08 -0.04 2.71 2.68 2dlkA17 ASP 68 HB3 -0.03 0.28 -0.18 -0.04 2.70 2.73 2dlkA17 TYR 69 H 0.13 0.18 0.12 -0.55 8.29 8.16 2dlkA17 TYR 69 HA 0.00 0.14 0.89 -0.75 4.56 4.83 2dlkA17 TYR 69 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.97 2dlkA17 TYR 69 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 2dlkA17 TYR 69 HD2 0.01 -0.03 -0.23 -0.04 7.15 6.87 2dlkA17 TYR 69 HE2 0.01 -0.03 0.00 -0.04 6.85 6.80 2dlkA17 ILE 70 H -0.58 0.11 0.14 -0.55 8.25 7.37 2dlkA17 ILE 70 HA -0.02 0.11 0.63 -0.75 4.18 4.15 2dlkA17 ILE 70 HB -0.07 0.07 0.06 -0.04 1.89 1.91 2dlkA17 ILE 70 HG12 -0.14 0.10 -0.33 -0.04 1.49 1.08 2dlkA17 ILE 70 HG13 -0.15 -0.00 -0.03 -0.04 1.21 0.99 2dlkA17 ILE 70 HG23 -0.13 -0.01 0.00 -0.04 0.93 0.75 2dlkA17 ILE 70 HD13 -0.69 -0.03 0.10 -0.04 0.88 0.22 2dlkA17 CYS 71 H 0.06 0.13 0.16 -0.55 8.50 8.30 2dlkA17 CYS 71 HA 0.19 0.03 0.50 -0.75 4.58 4.55 2dlkA17 CYS 71 HB2 0.09 0.06 0.09 -0.04 2.97 3.16 2dlkA17 CYS 71 HB3 0.13 -0.05 0.03 -0.04 2.97 3.04 2dlkA17 GLU 72 H 0.16 0.03 0.18 -0.55 8.60 8.43 2dlkA17 GLU 72 HA 0.06 0.19 0.70 -0.75 4.29 4.48 2dlkA17 GLU 72 HB2 0.07 0.00 0.04 -0.04 2.09 2.16 2dlkA17 GLU 72 HB3 0.13 0.03 0.06 -0.04 1.99 2.17 2dlkA17 GLU 72 HG2 0.13 0.01 0.04 -0.04 2.34 2.47 2dlkA17 GLU 72 HG3 0.17 -0.13 0.18 -0.04 2.34 2.52 2dlkA17 PHE 73 H 0.24 -0.07 0.08 -0.55 8.34 8.03 2dlkA17 PHE 73 HA 0.02 0.03 0.44 -0.75 4.62 4.36 2dlkA17 PHE 73 HB2 0.03 -0.08 0.13 -0.04 3.15 3.19 2dlkA17 PHE 73 HB3 0.02 0.08 -0.05 -0.04 3.06 3.08 2dlkA17 PHE 73 HD2 0.02 0.18 0.01 -0.04 7.28 7.44 2dlkA17 PHE 73 HE2 0.01 0.01 0.03 -0.04 7.38 7.39 2dlkA17 PHE 73 HZ 0.01 -0.01 0.03 -0.04 7.32 7.31 2dlkA17 SER 74 H -0.51 0.04 0.16 -0.55 8.46 7.60 2dlkA17 SER 74 HA 0.01 0.10 0.46 -0.75 4.49 4.31 2dlkA17 SER 74 HB2 -0.17 -0.01 0.13 -0.04 3.95 3.86 2dlkA17 SER 74 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.87 2dlkA17 GLY 75 H 0.05 0.17 0.14 -0.55 8.43 8.24 2dlkA17 GLY 75 HA2 0.10 0.21 0.90 -0.51 4.01 4.71 2dlkA17 GLY 75 HA3 0.07 0.05 0.25 -0.51 4.01 3.86 2dlkA17 PRO 76 HA 0.02 0.00 0.44 -0.51 4.44 4.40 2dlkA17 PRO 76 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 2dlkA17 PRO 76 HB3 0.03 0.00 0.06 -0.04 2.02 2.06 2dlkA17 PRO 76 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 2dlkA17 PRO 76 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2dlkA17 PRO 76 HD2 0.05 0.14 0.23 -0.04 3.68 4.07 2dlkA17 PRO 76 HD3 0.07 0.13 0.10 -0.04 3.65 3.91 2dlkA17 SER 77 H 0.02 0.12 0.16 -0.55 8.46 8.21 2dlkA17 SER 77 HA 0.02 0.21 0.89 -0.75 4.49 4.85 2dlkA17 SER 77 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 2dlkA17 SER 77 HB3 0.01 -0.06 0.19 -0.04 3.93 4.03 2dlkA17 SER 78 H 0.01 0.27 0.12 -0.55 8.46 8.32 2dlkA17 SER 78 HA 0.01 0.09 0.84 -0.75 4.49 4.68 2dlkA17 SER 78 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2dlkA17 SER 78 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 2dlkA17 GLY 79 H 0.01 0.08 0.06 -0.55 8.43 8.03 2dlkA17 GLY 79 HA2 0.01 0.22 0.52 -0.51 4.01 4.25 2dlkA17 GLY 79 HA3 0.01 0.04 0.18 -0.51 4.01 3.72