============================================================================= 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 -21.472 13.989 -5.631 -99.200 -91.000 PHE 19 1.000 -19.272 1.979 -5.328 -99.200 -91.000 TYR 24 0.840 -15.456 -2.602 -1.095 -99.200 -91.000 HIS 27 0.900 -13.208 3.576 2.884 -99.200 -91.000 HIS 28 0.900 -17.392 6.095 -4.707 -99.200 -91.000 TYR 31 0.840 -11.108 6.461 2.428 -99.200 -91.000 HIS 33 0.900 -18.958 11.086 -5.034 -99.200 -91.000 HIS 35 0.900 -14.607 20.001 -2.189 -99.200 -91.000 PHE 39 1.000 -4.075 10.389 -6.418 -99.200 -91.000 PHE 50 1.000 0.947 7.679 0.722 -99.200 -91.000 PHE 52 1.000 -2.786 18.079 -2.073 -99.200 -91.000 HIS 55 0.900 2.618 14.259 1.052 -99.200 -91.000 HIS 59 0.900 3.837 4.117 -0.866 -99.200 -91.000 HIS 63 0.900 5.322 0.002 -2.840 -99.200 -91.000 TYR 69 0.840 6.437 -12.863 3.369 -99.200 -91.000 PHE 73 1.000 12.611 -25.355 1.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA9 GLY 1 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.62 2dlkA9 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.59 2dlkA9 SER 2 H -0.01 0.11 0.10 -0.55 8.46 8.11 2dlkA9 SER 2 HA -0.02 0.14 0.89 -0.75 4.49 4.74 2dlkA9 SER 2 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.98 2dlkA9 SER 2 HB3 -0.02 0.08 0.01 -0.04 3.93 3.96 2dlkA9 SER 3 H -0.02 0.13 0.17 -0.55 8.46 8.19 2dlkA9 SER 3 HA -0.01 0.19 0.75 -0.75 4.49 4.66 2dlkA9 SER 3 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2dlkA9 SER 3 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.86 2dlkA9 GLY 4 H -0.01 0.15 0.08 -0.55 8.43 8.11 2dlkA9 GLY 4 HA2 -0.01 0.17 0.53 -0.51 4.01 4.19 2dlkA9 GLY 4 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2dlkA9 SER 5 H -0.01 0.58 -0.14 -0.55 8.46 8.35 2dlkA9 SER 5 HA -0.00 0.19 0.91 -0.75 4.49 4.83 2dlkA9 SER 5 HB2 -0.00 0.02 -0.15 -0.04 3.95 3.78 2dlkA9 SER 5 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.79 2dlkA9 SER 6 H -0.00 0.12 0.16 -0.55 8.46 8.19 2dlkA9 SER 6 HA -0.02 0.20 0.80 -0.75 4.49 4.72 2dlkA9 SER 6 HB2 -0.01 0.03 0.03 -0.04 3.95 3.95 2dlkA9 SER 6 HB3 -0.01 0.00 0.02 -0.04 3.93 3.91 2dlkA9 GLY 7 H -0.00 -0.03 0.06 -0.55 8.43 7.91 2dlkA9 GLY 7 HA2 0.00 -0.05 0.04 -0.51 4.01 3.49 2dlkA9 GLY 7 HA3 -0.02 0.24 0.67 -0.51 4.01 4.39 2dlkA9 MET 8 H 0.05 0.20 -0.11 -0.55 8.47 8.06 2dlkA9 MET 8 HA 0.04 0.23 0.94 -0.75 4.52 4.98 2dlkA9 MET 8 HB2 0.10 0.16 0.14 -0.04 2.15 2.51 2dlkA9 MET 8 HB3 0.08 0.07 -0.00 -0.04 2.03 2.14 2dlkA9 MET 8 HG2 0.04 0.05 0.04 -0.04 2.63 2.71 2dlkA9 MET 8 HG3 0.04 -0.10 -0.28 -0.04 2.56 2.18 2dlkA9 MET 8 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.06 2dlkA9 PRO 9 HA 0.06 0.22 0.61 -0.51 4.44 4.82 2dlkA9 PRO 9 HB2 0.05 0.18 0.00 -0.04 2.28 2.47 2dlkA9 PRO 9 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 2dlkA9 PRO 9 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 2dlkA9 PRO 9 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2dlkA9 PRO 9 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 2dlkA9 PRO 9 HD3 0.02 0.15 0.09 -0.04 3.65 3.87 2dlkA9 CYS 10 H 0.16 0.56 0.34 -0.55 8.50 9.01 2dlkA9 CYS 10 HA 0.21 0.04 0.44 -0.75 4.58 4.52 2dlkA9 CYS 10 HB2 0.43 0.04 0.07 -0.04 2.97 3.47 2dlkA9 CYS 10 HB3 0.28 -0.01 0.02 -0.04 2.97 3.23 2dlkA9 ASP 11 H 0.09 0.05 0.14 -0.55 8.40 8.14 2dlkA9 ASP 11 HA -0.01 0.15 0.45 -0.75 4.63 4.46 2dlkA9 ASP 11 HB2 -0.04 0.00 0.13 -0.04 2.71 2.77 2dlkA9 ASP 11 HB3 -0.18 -0.06 0.12 -0.04 2.70 2.53 2dlkA9 PHE 12 H 0.02 -0.02 0.02 -0.55 8.34 7.81 2dlkA9 PHE 12 HA -0.07 0.11 0.39 -0.75 4.62 4.30 2dlkA9 PHE 12 HB2 -0.22 -0.03 0.11 -0.04 3.15 2.97 2dlkA9 PHE 12 HB3 0.04 -0.20 -0.03 -0.04 3.06 2.83 2dlkA9 PHE 12 HD2 -0.77 -0.05 0.09 -0.04 7.28 6.51 2dlkA9 PHE 12 HE2 -0.11 0.06 0.07 -0.04 7.38 7.35 2dlkA9 PHE 12 HZ -0.04 0.05 0.05 -0.04 7.32 7.33 2dlkA9 PRO 13 HA 0.07 0.19 0.44 -0.51 4.44 4.62 2dlkA9 PRO 13 HB2 0.06 0.05 0.01 -0.04 2.28 2.35 2dlkA9 PRO 13 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 2dlkA9 PRO 13 HG2 0.13 -0.10 0.17 -0.04 2.03 2.18 2dlkA9 PRO 13 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 2dlkA9 PRO 13 HD2 0.28 0.03 0.25 -0.04 3.68 4.19 2dlkA9 PRO 13 HD3 -0.04 0.24 0.22 -0.04 3.65 4.03 2dlkA9 GLY 14 H 0.16 0.10 0.02 -0.55 8.43 8.17 2dlkA9 GLY 14 HA2 0.07 0.12 0.37 -0.51 4.01 4.06 2dlkA9 GLY 14 HA3 0.08 0.01 0.26 -0.51 4.01 3.85 2dlkA9 CYS 15 H 0.20 -0.05 -0.37 -0.55 8.50 7.73 2dlkA9 CYS 15 HA 0.13 0.04 0.23 -0.75 4.58 4.23 2dlkA9 CYS 15 HB2 0.43 -0.05 0.02 -0.04 2.97 3.33 2dlkA9 CYS 15 HB3 0.31 0.14 -0.06 -0.04 2.97 3.32 2dlkA9 GLY 16 H 0.13 0.23 -0.44 -0.55 8.43 7.80 2dlkA9 GLY 16 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 2dlkA9 GLY 16 HA3 0.04 0.09 0.34 -0.51 4.01 3.97 2dlkA9 ARG 17 H 0.11 0.05 -0.05 -0.55 8.46 8.01 2dlkA9 ARG 17 HA -0.13 0.25 0.92 -0.75 4.34 4.62 2dlkA9 ARG 17 HB2 0.20 -0.12 -0.06 -0.04 1.90 1.88 2dlkA9 ARG 17 HB3 -0.39 0.01 -0.04 -0.04 1.80 1.34 2dlkA9 ARG 17 HG2 -0.05 0.11 -0.06 -0.04 1.67 1.62 2dlkA9 ARG 17 HG3 0.09 0.12 -0.34 -0.04 1.67 1.50 2dlkA9 ARG 17 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.08 2dlkA9 ARG 17 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2dlkA9 ILE 18 H -0.49 0.25 0.14 -0.55 8.25 7.60 2dlkA9 ILE 18 HA -0.06 0.35 0.83 -0.75 4.18 4.54 2dlkA9 ILE 18 HB -0.17 0.01 -0.03 -0.04 1.89 1.66 2dlkA9 ILE 18 HG12 -0.02 0.02 -0.31 -0.04 1.49 1.13 2dlkA9 ILE 18 HG13 -0.08 -0.07 -0.61 -0.04 1.21 0.42 2dlkA9 ILE 18 HG23 -0.05 -0.00 -0.31 -0.04 0.93 0.53 2dlkA9 ILE 18 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 2dlkA9 PHE 19 H 0.16 0.82 0.24 -0.55 8.34 9.00 2dlkA9 PHE 19 HA -0.04 0.14 0.87 -0.75 4.62 4.83 2dlkA9 PHE 19 HB2 0.04 0.04 -0.03 -0.04 3.15 3.17 2dlkA9 PHE 19 HB3 0.04 -0.06 -0.04 -0.04 3.06 2.96 2dlkA9 PHE 19 HD2 0.04 0.05 -0.15 -0.04 7.28 7.19 2dlkA9 PHE 19 HE2 -0.14 -0.01 -0.14 -0.04 7.38 7.05 2dlkA9 PHE 19 HZ -0.90 0.02 -0.09 -0.04 7.32 6.31 2dlkA9 SER 20 H 0.00 0.20 0.10 -0.55 8.46 8.22 2dlkA9 SER 20 HA 0.02 -0.00 0.43 -0.75 4.49 4.18 2dlkA9 SER 20 HB2 -0.06 -0.03 0.13 -0.04 3.95 3.95 2dlkA9 SER 20 HB3 -0.02 0.01 -0.07 -0.04 3.93 3.80 2dlkA9 ASN 21 H -0.03 0.07 0.02 -0.55 8.53 8.04 2dlkA9 ASN 21 HA 0.03 0.12 0.53 -0.75 4.76 4.70 2dlkA9 ASN 21 HB2 0.10 -0.08 0.04 -0.04 2.88 2.90 2dlkA9 ASN 21 HB3 0.08 0.00 0.06 -0.04 2.79 2.90 2dlkA9 ASN 21 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2dlkA9 ASN 21 HD22 -0.05 0.11 0.02 -0.04 7.74 7.78 2dlkA9 ARG 22 H 0.05 0.19 0.17 -0.55 8.46 8.33 2dlkA9 ARG 22 HA 0.06 0.17 0.39 -0.75 4.34 4.21 2dlkA9 ARG 22 HB2 0.04 -0.04 0.18 -0.04 1.90 2.03 2dlkA9 ARG 22 HB3 0.03 0.03 -0.00 -0.04 1.80 1.82 2dlkA9 ARG 22 HG2 0.04 0.06 0.04 -0.04 1.67 1.77 2dlkA9 ARG 22 HG3 0.03 0.03 0.09 -0.04 1.67 1.79 2dlkA9 ARG 22 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 2dlkA9 ARG 22 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2dlkA9 GLN 23 H 0.06 0.13 -0.03 -0.55 8.47 8.09 2dlkA9 GLN 23 HA 0.02 0.08 0.31 -0.75 4.36 4.01 2dlkA9 GLN 23 HB2 0.03 0.03 0.10 -0.04 2.15 2.26 2dlkA9 GLN 23 HB3 0.08 -0.02 0.00 -0.04 2.02 2.04 2dlkA9 GLN 23 HG2 -0.09 0.06 -0.04 -0.04 2.40 2.29 2dlkA9 GLN 23 HG3 -0.18 0.02 -0.15 -0.04 2.39 2.04 2dlkA9 GLN 23 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 2dlkA9 GLN 23 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 2dlkA9 TYR 24 H 0.28 0.05 -0.48 -0.55 8.29 7.58 2dlkA9 TYR 24 HA -0.06 0.07 0.32 -0.75 4.56 4.13 2dlkA9 TYR 24 HB2 0.05 0.06 0.02 -0.04 3.06 3.15 2dlkA9 TYR 24 HB3 0.05 0.04 -0.07 -0.04 2.98 2.96 2dlkA9 TYR 24 HD2 0.06 -0.05 -0.01 -0.04 7.15 7.10 2dlkA9 TYR 24 HE2 0.01 0.04 -0.01 -0.04 6.85 6.84 2dlkA9 LEU 25 H 0.05 0.35 -0.31 -0.55 8.37 7.91 2dlkA9 LEU 25 HA -0.55 0.03 0.40 -0.75 4.35 3.48 2dlkA9 LEU 25 HB2 0.06 0.06 0.06 -0.04 1.64 1.78 2dlkA9 LEU 25 HB3 0.03 0.09 0.25 -0.04 1.64 1.96 2dlkA9 LEU 25 HG 0.03 -0.04 -0.26 -0.04 1.64 1.33 2dlkA9 LEU 25 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2dlkA9 LEU 25 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 2dlkA9 ASN 26 H 0.01 0.52 0.05 -0.55 8.53 8.55 2dlkA9 ASN 26 HA 0.02 0.02 0.36 -0.75 4.76 4.40 2dlkA9 ASN 26 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 2dlkA9 ASN 26 HB3 0.03 0.04 0.02 -0.04 2.79 2.83 2dlkA9 ASN 26 HD21 0.03 0.03 -0.26 -0.04 7.03 6.79 2dlkA9 ASN 26 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 2dlkA9 HIS 27 H 0.04 0.68 -0.19 -0.55 8.41 8.39 2dlkA9 HIS 27 HA -0.08 0.04 0.36 -0.75 4.63 4.19 2dlkA9 HIS 27 HB2 -0.21 0.11 0.07 -0.04 3.26 3.19 2dlkA9 HIS 27 HB3 -0.31 0.02 0.01 -0.04 3.20 2.88 2dlkA9 HIS 27 HD2 -0.16 -0.03 -0.04 -0.04 6.97 6.70 2dlkA9 HIS 27 HE1 -1.26 0.03 -0.07 -0.04 7.75 6.41 2dlkA9 HIS 28 H -0.04 0.56 -0.24 -0.55 8.41 8.14 2dlkA9 HIS 28 HA -0.10 0.03 0.44 -0.75 4.63 4.25 2dlkA9 HIS 28 HB2 -0.31 -0.02 0.14 -0.04 3.26 3.03 2dlkA9 HIS 28 HB3 -0.54 0.22 0.32 -0.04 3.20 3.15 2dlkA9 HIS 28 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.88 2dlkA9 HIS 28 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 2dlkA9 LYS 29 H -0.03 0.61 -0.18 -0.55 8.42 8.28 2dlkA9 LYS 29 HA -0.03 -0.08 0.61 -0.75 4.32 4.06 2dlkA9 LYS 29 HB2 0.04 0.14 0.07 -0.04 1.87 2.08 2dlkA9 LYS 29 HB3 0.10 -0.03 0.10 -0.04 1.79 1.92 2dlkA9 LYS 29 HG2 0.30 -0.11 0.05 -0.04 1.46 1.66 2dlkA9 LYS 29 HG3 0.16 0.34 0.09 -0.04 1.46 2.01 2dlkA9 LYS 29 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 2dlkA9 LYS 29 HD3 0.11 -0.18 0.04 -0.04 1.68 1.62 2dlkA9 LYS 29 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.88 2dlkA9 LYS 29 HE3 0.04 0.10 -0.50 -0.04 2.99 2.60 2dlkA9 LYS 30 H -0.04 0.35 -0.38 -0.55 8.42 7.79 2dlkA9 LYS 30 HA -0.00 0.11 0.59 -0.75 4.32 4.26 2dlkA9 LYS 30 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 2dlkA9 LYS 30 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2dlkA9 LYS 30 HG2 -0.02 0.01 0.13 -0.04 1.46 1.54 2dlkA9 LYS 30 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2dlkA9 LYS 30 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2dlkA9 LYS 30 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 2dlkA9 LYS 30 HE2 0.15 -0.04 -0.05 -0.04 2.99 3.01 2dlkA9 LYS 30 HE3 0.17 0.07 -0.09 -0.04 2.99 3.10 2dlkA9 TYR 31 H -0.02 0.06 -0.41 -0.55 8.29 7.37 2dlkA9 TYR 31 HA -0.19 0.17 0.87 -0.75 4.56 4.65 2dlkA9 TYR 31 HB2 -0.25 0.12 0.11 -0.04 3.06 3.01 2dlkA9 TYR 31 HB3 -0.15 0.03 -0.03 -0.04 2.98 2.78 2dlkA9 TYR 31 HD2 -0.29 -0.01 -0.28 -0.04 7.15 6.53 2dlkA9 TYR 31 HE2 -0.16 -0.03 -0.06 -0.04 6.85 6.55 2dlkA9 GLN 32 H -0.18 0.47 0.17 -0.55 8.47 8.38 2dlkA9 GLN 32 HA -0.19 0.32 0.87 -0.75 4.36 4.60 2dlkA9 GLN 32 HB2 -0.68 0.14 0.27 -0.04 2.15 1.84 2dlkA9 GLN 32 HB3 -0.40 -0.06 0.05 -0.04 2.02 1.57 2dlkA9 GLN 32 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.30 2dlkA9 GLN 32 HG3 0.08 -0.06 0.05 -0.04 2.39 2.43 2dlkA9 GLN 32 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 2dlkA9 GLN 32 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 2dlkA9 HIS 33 H -0.29 0.21 0.22 -0.55 8.41 8.00 2dlkA9 HIS 33 HA -0.20 0.07 0.59 -0.75 4.63 4.34 2dlkA9 HIS 33 HB2 -0.03 0.11 0.31 -0.04 3.26 3.61 2dlkA9 HIS 33 HB3 0.22 -0.03 0.26 -0.04 3.20 3.62 2dlkA9 HIS 33 HD2 -0.18 -0.00 0.01 -0.04 6.97 6.75 2dlkA9 HIS 33 HE1 -0.48 -0.05 0.01 -0.04 7.75 7.18 2dlkA9 ILE 34 H -0.08 0.08 -1.26 -0.55 8.25 6.44 2dlkA9 ILE 34 HA 0.02 0.13 0.48 -0.75 4.18 4.07 2dlkA9 ILE 34 HB -0.07 0.02 -0.51 -0.04 1.89 1.29 2dlkA9 ILE 34 HG12 -0.07 -0.07 0.03 -0.04 1.49 1.34 2dlkA9 ILE 34 HG13 -0.03 -0.05 0.07 -0.04 1.21 1.16 2dlkA9 ILE 34 HG23 -0.14 -0.02 -0.38 -0.04 0.93 0.35 2dlkA9 ILE 34 HD13 -0.13 -0.00 0.06 -0.04 0.88 0.77 2dlkA9 HIS 35 H -0.01 0.11 -0.66 -0.55 8.41 7.30 2dlkA9 HIS 35 HA -0.06 -0.01 0.24 -0.75 4.63 4.04 2dlkA9 HIS 35 HB2 -0.01 -0.01 -0.32 -0.04 3.26 2.89 2dlkA9 HIS 35 HB3 -0.04 0.12 0.26 -0.04 3.20 3.50 2dlkA9 HIS 35 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2dlkA9 HIS 35 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2dlkA9 GLN 36 H -0.07 0.30 -0.12 -0.55 8.47 8.04 2dlkA9 GLN 36 HA -0.11 0.03 0.51 -0.75 4.36 4.04 2dlkA9 GLN 36 HB2 -0.16 0.08 -0.25 -0.04 2.15 1.78 2dlkA9 GLN 36 HB3 -0.22 -0.17 0.09 -0.04 2.02 1.68 2dlkA9 GLN 36 HG2 -0.14 -0.01 0.17 -0.04 2.40 2.38 2dlkA9 GLN 36 HG3 -0.08 0.19 -0.58 -0.04 2.39 1.88 2dlkA9 GLN 36 HE21 -0.11 0.04 0.03 -0.04 6.97 6.87 2dlkA9 GLN 36 HE22 -0.10 -0.06 0.01 -0.04 7.69 7.49 2dlkA9 LYS 37 H -0.28 0.09 0.19 -0.55 8.42 7.87 2dlkA9 LYS 37 HA -0.36 0.12 0.56 -0.75 4.32 3.89 2dlkA9 LYS 37 HB2 -0.37 0.16 0.28 -0.04 1.87 1.90 2dlkA9 LYS 37 HB3 -1.08 -0.03 0.06 -0.04 1.79 0.70 2dlkA9 LYS 37 HG2 -0.21 -0.02 0.13 -0.04 1.46 1.32 2dlkA9 LYS 37 HG3 -0.08 -0.11 0.12 -0.04 1.46 1.35 2dlkA9 LYS 37 HD2 -0.29 0.10 0.02 -0.04 1.69 1.48 2dlkA9 LYS 37 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 2dlkA9 LYS 37 HE2 -0.30 -0.04 0.03 -0.04 2.99 2.65 2dlkA9 LYS 37 HE3 -0.05 0.04 0.02 -0.04 2.99 2.96 2dlkA9 SER 38 H -0.25 0.08 0.17 -0.55 8.46 7.91 2dlkA9 SER 38 HA -0.14 0.11 0.40 -0.75 4.49 4.10 2dlkA9 SER 38 HB2 -0.32 -0.09 0.14 -0.04 3.95 3.64 2dlkA9 SER 38 HB3 -0.25 0.02 -0.19 -0.04 3.93 3.46 2dlkA9 PHE 39 H -0.03 -0.01 -0.27 -0.55 8.34 7.48 2dlkA9 PHE 39 HA 0.09 0.06 0.30 -0.75 4.62 4.31 2dlkA9 PHE 39 HB2 0.13 -0.07 -0.22 -0.04 3.15 2.94 2dlkA9 PHE 39 HB3 0.16 0.03 -0.17 -0.04 3.06 3.04 2dlkA9 PHE 39 HD2 0.07 -0.03 -0.17 -0.04 7.28 7.11 2dlkA9 PHE 39 HE2 0.05 -0.03 0.01 -0.04 7.38 7.36 2dlkA9 PHE 39 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2dlkA9 SER 40 H 0.30 0.15 0.24 -0.55 8.46 8.60 2dlkA9 SER 40 HA 0.20 0.15 1.07 -0.75 4.49 5.15 2dlkA9 SER 40 HB2 0.18 0.11 -0.01 -0.04 3.95 4.18 2dlkA9 SER 40 HB3 0.16 -0.02 -0.02 -0.04 3.93 4.02 2dlkA9 CYS 41 H 0.16 0.59 0.26 -0.55 8.50 8.97 2dlkA9 CYS 41 HA 0.25 0.09 0.57 -0.75 4.58 4.73 2dlkA9 CYS 41 HB2 0.41 0.10 0.14 -0.04 2.97 3.57 2dlkA9 CYS 41 HB3 0.20 -0.26 0.18 -0.04 2.97 3.06 2dlkA9 PRO 42 HA 0.08 0.10 0.39 -0.51 4.44 4.51 2dlkA9 PRO 42 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 2dlkA9 PRO 42 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 2dlkA9 PRO 42 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 2dlkA9 PRO 42 HG3 0.06 0.05 0.09 -0.04 2.03 2.20 2dlkA9 PRO 42 HD2 0.16 0.06 0.25 -0.04 3.68 4.11 2dlkA9 PRO 42 HD3 0.14 0.23 0.26 -0.04 3.65 4.24 2dlkA9 GLU 43 H 0.06 0.08 -0.08 -0.55 8.60 8.12 2dlkA9 GLU 43 HA 0.01 0.12 0.44 -0.75 4.29 4.11 2dlkA9 GLU 43 HB2 -0.10 0.06 0.11 -0.04 2.09 2.12 2dlkA9 GLU 43 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2dlkA9 GLU 43 HG2 0.00 -0.27 -0.09 -0.04 2.34 1.94 2dlkA9 GLU 43 HG3 -0.03 0.06 0.07 -0.04 2.34 2.40 2dlkA9 PRO 44 HA 0.03 0.15 0.41 -0.51 4.44 4.53 2dlkA9 PRO 44 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2dlkA9 PRO 44 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2dlkA9 PRO 44 HG2 0.02 -0.10 0.17 -0.04 2.03 2.07 2dlkA9 PRO 44 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 2dlkA9 PRO 44 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2dlkA9 PRO 44 HD3 0.02 0.29 0.28 -0.04 3.65 4.19 2dlkA9 ALA 45 H 0.03 0.11 0.01 -0.55 8.40 8.01 2dlkA9 ALA 45 HA 0.05 0.07 0.31 -0.75 4.34 4.01 2dlkA9 ALA 45 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 2dlkA9 CYS 46 H 0.07 -0.09 -0.59 -0.55 8.50 7.34 2dlkA9 CYS 46 HA 0.13 0.10 0.42 -0.75 4.58 4.47 2dlkA9 CYS 46 HB2 0.22 -0.01 -0.02 -0.04 2.97 3.13 2dlkA9 CYS 46 HB3 0.16 -0.04 -0.00 -0.04 2.97 3.06 2dlkA9 GLY 47 H 0.09 0.40 -0.10 -0.55 8.43 8.27 2dlkA9 GLY 47 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2dlkA9 GLY 47 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 2dlkA9 LYS 48 H 0.06 0.12 0.05 -0.55 8.42 8.10 2dlkA9 LYS 48 HA -0.21 0.18 0.88 -0.75 4.32 4.41 2dlkA9 LYS 48 HB2 -0.06 -0.09 -0.04 -0.04 1.87 1.63 2dlkA9 LYS 48 HB3 -0.52 0.02 -0.08 -0.04 1.79 1.17 2dlkA9 LYS 48 HG2 -0.12 0.10 0.01 -0.04 1.46 1.41 2dlkA9 LYS 48 HG3 0.04 0.07 -0.40 -0.04 1.46 1.13 2dlkA9 LYS 48 HD2 0.05 0.02 -0.05 -0.04 1.69 1.66 2dlkA9 LYS 48 HD3 -0.32 -0.05 -0.08 -0.04 1.68 1.19 2dlkA9 LYS 48 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2dlkA9 LYS 48 HE3 -0.28 0.03 -0.00 -0.04 2.99 2.70 2dlkA9 SER 49 H -0.42 0.18 0.14 -0.55 8.46 7.81 2dlkA9 SER 49 HA -0.15 0.19 1.01 -0.75 4.49 4.79 2dlkA9 SER 49 HB2 -0.16 -0.03 0.03 -0.04 3.95 3.75 2dlkA9 SER 49 HB3 -0.11 0.06 -0.01 -0.04 3.93 3.83 2dlkA9 PHE 50 H 0.06 0.60 0.15 -0.55 8.34 8.60 2dlkA9 PHE 50 HA 0.02 0.08 0.60 -0.75 4.62 4.57 2dlkA9 PHE 50 HB2 0.16 0.07 -0.14 -0.04 3.15 3.20 2dlkA9 PHE 50 HB3 0.17 -0.20 0.07 -0.04 3.06 3.06 2dlkA9 PHE 50 HD2 0.02 0.01 -0.18 -0.04 7.28 7.09 2dlkA9 PHE 50 HE2 -0.14 0.00 -0.17 -0.04 7.38 7.04 2dlkA9 PHE 50 HZ -0.89 0.01 -0.14 -0.04 7.32 6.25 2dlkA9 ASN 51 H 0.30 0.09 0.16 -0.55 8.53 8.53 2dlkA9 ASN 51 HA -0.08 0.16 0.75 -0.75 4.76 4.85 2dlkA9 ASN 51 HB2 0.05 0.07 0.11 -0.04 2.88 3.07 2dlkA9 ASN 51 HB3 0.18 -0.10 0.19 -0.04 2.79 3.02 2dlkA9 ASN 51 HD21 -0.15 0.05 0.03 -0.04 7.03 6.91 2dlkA9 ASN 51 HD22 -0.07 0.03 0.02 -0.04 7.74 7.69 2dlkA9 PHE 52 H 0.37 0.05 0.16 -0.55 8.34 8.38 2dlkA9 PHE 52 HA 0.16 0.26 0.93 -0.75 4.62 5.22 2dlkA9 PHE 52 HB2 -0.07 -0.00 0.12 -0.04 3.15 3.15 2dlkA9 PHE 52 HB3 -0.01 -0.12 0.14 -0.04 3.06 3.03 2dlkA9 PHE 52 HD2 0.04 -0.04 0.07 -0.04 7.28 7.30 2dlkA9 PHE 52 HE2 0.01 0.05 0.02 -0.04 7.38 7.42 2dlkA9 PHE 52 HZ -0.00 0.06 0.02 -0.04 7.32 7.36 2dlkA9 LYS 53 H 0.42 0.22 0.17 -0.55 8.42 8.68 2dlkA9 LYS 53 HA -0.07 0.17 0.43 -0.75 4.32 4.10 2dlkA9 LYS 53 HB2 -0.06 0.10 0.10 -0.04 1.87 1.96 2dlkA9 LYS 53 HB3 0.09 -0.02 0.15 -0.04 1.79 1.97 2dlkA9 LYS 53 HG2 -0.13 0.07 -0.04 -0.04 1.46 1.32 2dlkA9 LYS 53 HG3 -0.14 -0.05 -0.32 -0.04 1.46 0.92 2dlkA9 LYS 53 HD2 -0.30 0.04 -0.06 -0.04 1.69 1.33 2dlkA9 LYS 53 HD3 -0.58 -0.04 0.02 -0.04 1.68 1.04 2dlkA9 LYS 53 HE2 -2.08 -0.01 -0.01 -0.04 2.99 0.85 2dlkA9 LYS 53 HE3 -0.36 0.02 -0.01 -0.04 2.99 2.60 2dlkA9 LYS 54 H 0.04 0.10 -0.04 -0.55 8.42 7.97 2dlkA9 LYS 54 HA -0.08 0.10 0.34 -0.75 4.32 3.93 2dlkA9 LYS 54 HB2 -0.15 0.09 0.01 -0.04 1.87 1.78 2dlkA9 LYS 54 HB3 -0.12 0.05 0.11 -0.04 1.79 1.79 2dlkA9 LYS 54 HG2 -0.14 -0.21 -0.04 -0.04 1.46 1.04 2dlkA9 LYS 54 HG3 -0.61 0.09 -0.07 -0.04 1.46 0.83 2dlkA9 LYS 54 HD2 -0.27 0.04 0.03 -0.04 1.69 1.45 2dlkA9 LYS 54 HD3 -0.40 -0.00 0.02 -0.04 1.68 1.26 2dlkA9 LYS 54 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.51 2dlkA9 LYS 54 HE3 -0.19 0.03 -0.01 -0.04 2.99 2.78 2dlkA9 HIS 55 H -0.10 0.05 -0.45 -0.55 8.41 7.37 2dlkA9 HIS 55 HA -0.09 0.08 0.40 -0.75 4.63 4.27 2dlkA9 HIS 55 HB2 0.05 0.06 0.07 -0.04 3.26 3.40 2dlkA9 HIS 55 HB3 -0.06 0.10 -0.02 -0.04 3.20 3.17 2dlkA9 HIS 55 HD2 0.02 0.04 -0.02 -0.04 6.97 6.96 2dlkA9 HIS 55 HE1 0.14 0.03 0.03 -0.04 7.75 7.91 2dlkA9 LEU 56 H -0.13 0.20 -0.23 -0.55 8.37 7.66 2dlkA9 LEU 56 HA -0.78 0.09 0.32 -0.75 4.35 3.22 2dlkA9 LEU 56 HB2 -0.08 0.04 -0.03 -0.04 1.64 1.52 2dlkA9 LEU 56 HB3 -0.21 0.05 0.16 -0.04 1.64 1.60 2dlkA9 LEU 56 HG -0.12 -0.03 -0.30 -0.04 1.64 1.15 2dlkA9 LEU 56 HD13 0.19 0.01 -0.13 -0.04 0.93 0.96 2dlkA9 LEU 56 HD23 -0.31 -0.00 -0.10 -0.04 0.89 0.44 2dlkA9 LYS 57 H -0.14 0.57 -0.23 -0.55 8.42 8.07 2dlkA9 LYS 57 HA -0.09 0.05 0.41 -0.75 4.32 3.93 2dlkA9 LYS 57 HB2 -0.09 -0.00 0.06 -0.04 1.87 1.79 2dlkA9 LYS 57 HB3 -0.07 0.05 0.14 -0.04 1.79 1.87 2dlkA9 LYS 57 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 2dlkA9 LYS 57 HG3 -0.06 -0.02 -0.04 -0.04 1.46 1.30 2dlkA9 LYS 57 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.56 2dlkA9 LYS 57 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.50 2dlkA9 LYS 57 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2dlkA9 LYS 57 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2dlkA9 GLU 58 H -0.07 0.44 -0.00 -0.55 8.60 8.42 2dlkA9 GLU 58 HA -0.04 0.01 0.35 -0.75 4.29 3.85 2dlkA9 GLU 58 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2dlkA9 GLU 58 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2dlkA9 GLU 58 HG2 -0.00 0.06 0.14 -0.04 2.34 2.50 2dlkA9 GLU 58 HG3 -0.01 0.10 -0.30 -0.04 2.34 2.08 2dlkA9 HIS 59 H -0.08 0.19 -0.90 -0.55 8.41 7.08 2dlkA9 HIS 59 HA -0.12 0.08 0.61 -0.75 4.63 4.45 2dlkA9 HIS 59 HB2 -0.16 -0.03 0.00 -0.04 3.26 3.04 2dlkA9 HIS 59 HB3 -0.42 0.09 0.09 -0.04 3.20 2.91 2dlkA9 HIS 59 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 2dlkA9 HIS 59 HE1 0.41 -0.07 -0.07 -0.04 7.75 7.97 2dlkA9 MET 60 H -0.12 0.45 0.01 -0.55 8.47 8.26 2dlkA9 MET 60 HA -0.18 0.04 0.47 -0.75 4.52 4.10 2dlkA9 MET 60 HB2 -0.08 0.08 0.30 -0.04 2.15 2.41 2dlkA9 MET 60 HB3 -0.04 -0.05 -0.02 -0.04 2.03 1.88 2dlkA9 MET 60 HG2 0.04 -0.03 0.03 -0.04 2.63 2.62 2dlkA9 MET 60 HG3 -0.03 0.13 -0.05 -0.04 2.56 2.57 2dlkA9 MET 60 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2dlkA9 LYS 61 H -0.10 0.52 -0.03 -0.55 8.42 8.26 2dlkA9 LYS 61 HA -0.04 0.04 0.33 -0.75 4.32 3.89 2dlkA9 LYS 61 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 2dlkA9 LYS 61 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.75 2dlkA9 LYS 61 HG2 -0.06 0.04 0.03 -0.04 1.46 1.43 2dlkA9 LYS 61 HG3 -0.07 0.07 -0.14 -0.04 1.46 1.28 2dlkA9 LYS 61 HD2 -0.03 0.03 0.01 -0.04 1.69 1.65 2dlkA9 LYS 61 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 2dlkA9 LYS 61 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2dlkA9 LYS 61 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2dlkA9 LEU 62 H -0.17 0.21 -0.67 -0.55 8.37 7.19 2dlkA9 LEU 62 HA -0.07 -0.00 0.38 -0.75 4.35 3.90 2dlkA9 LEU 62 HB2 -0.32 0.32 0.09 -0.04 1.64 1.68 2dlkA9 LEU 62 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 2dlkA9 LEU 62 HG -0.07 0.13 0.12 -0.04 1.64 1.78 2dlkA9 LEU 62 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2dlkA9 LEU 62 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 2dlkA9 HIS 63 H -0.19 0.49 -0.51 -0.55 8.41 7.66 2dlkA9 HIS 63 HA -0.05 0.08 0.46 -0.75 4.63 4.37 2dlkA9 HIS 63 HB2 -0.10 0.26 0.13 -0.04 3.26 3.51 2dlkA9 HIS 63 HB3 -0.05 -0.05 0.09 -0.04 3.20 3.14 2dlkA9 HIS 63 HD2 -0.18 -0.06 0.03 -0.04 6.97 6.72 2dlkA9 HIS 63 HE1 0.09 -0.03 -0.05 -0.04 7.75 7.72 2dlkA9 SER 64 H -0.00 0.40 -0.72 -0.55 8.46 7.58 2dlkA9 SER 64 HA 0.01 -0.05 0.27 -0.75 4.49 3.98 2dlkA9 SER 64 HB2 -0.01 0.28 0.18 -0.04 3.95 4.36 2dlkA9 SER 64 HB3 0.00 -0.09 0.06 -0.04 3.93 3.86 2dlkA9 ASP 65 H 0.02 0.15 -0.26 -0.55 8.40 7.76 2dlkA9 ASP 65 HA 0.02 -0.12 0.38 -0.75 4.63 4.16 2dlkA9 ASP 65 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2dlkA9 ASP 65 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 2dlkA9 THR 66 H 0.01 0.02 0.24 -0.55 8.28 8.01 2dlkA9 THR 66 HA 0.01 0.18 0.45 -0.75 4.39 4.27 2dlkA9 THR 66 HB 0.01 -0.03 0.05 -0.04 4.32 4.30 2dlkA9 THR 66 HG23 0.01 0.05 0.10 -0.04 1.22 1.33 2dlkA9 ARG 67 H 0.02 -0.00 -0.06 -0.55 8.46 7.86 2dlkA9 ARG 67 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 2dlkA9 ARG 67 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 2dlkA9 ARG 67 HB3 0.01 0.03 0.05 -0.04 1.80 1.86 2dlkA9 ARG 67 HG2 0.02 0.02 -0.32 -0.04 1.67 1.35 2dlkA9 ARG 67 HG3 0.03 0.00 -0.04 -0.04 1.67 1.63 2dlkA9 ARG 67 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2dlkA9 ARG 67 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 2dlkA9 ASP 68 H 0.05 0.07 0.29 -0.55 8.40 8.26 2dlkA9 ASP 68 HA 0.05 0.21 0.74 -0.75 4.63 4.87 2dlkA9 ASP 68 HB2 0.07 -0.09 0.15 -0.04 2.71 2.80 2dlkA9 ASP 68 HB3 0.07 -0.05 0.04 -0.04 2.70 2.72 2dlkA9 TYR 69 H 0.13 0.09 0.14 -0.55 8.29 8.10 2dlkA9 TYR 69 HA 0.02 0.17 0.80 -0.75 4.56 4.80 2dlkA9 TYR 69 HB2 0.01 -0.02 -0.16 -0.04 3.06 2.85 2dlkA9 TYR 69 HB3 0.01 0.02 -0.04 -0.04 2.98 2.93 2dlkA9 TYR 69 HD2 0.02 0.18 -0.03 -0.04 7.15 7.28 2dlkA9 TYR 69 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 2dlkA9 ILE 70 H -0.16 0.13 0.09 -0.55 8.25 7.76 2dlkA9 ILE 70 HA 0.07 0.02 0.42 -0.75 4.18 3.93 2dlkA9 ILE 70 HB 0.08 -0.01 0.06 -0.04 1.89 1.97 2dlkA9 ILE 70 HG12 -0.12 -0.01 0.05 -0.04 1.49 1.36 2dlkA9 ILE 70 HG13 -0.03 0.02 0.02 -0.04 1.21 1.17 2dlkA9 ILE 70 HG23 0.07 0.01 -0.06 -0.04 0.93 0.90 2dlkA9 ILE 70 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2dlkA9 CYS 71 H 0.08 0.09 0.19 -0.55 8.50 8.31 2dlkA9 CYS 71 HA 0.07 0.15 0.80 -0.75 4.58 4.85 2dlkA9 CYS 71 HB2 0.05 0.00 0.10 -0.04 2.97 3.09 2dlkA9 CYS 71 HB3 0.05 0.03 0.03 -0.04 2.97 3.04 2dlkA9 GLU 72 H 0.01 0.10 0.13 -0.55 8.60 8.29 2dlkA9 GLU 72 HA 0.05 0.08 0.46 -0.75 4.29 4.13 2dlkA9 GLU 72 HB2 -0.12 0.00 0.02 -0.04 2.09 1.96 2dlkA9 GLU 72 HB3 -0.30 0.04 0.08 -0.04 1.99 1.77 2dlkA9 GLU 72 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 2dlkA9 GLU 72 HG3 -0.09 0.02 0.03 -0.04 2.34 2.27 2dlkA9 PHE 73 H -0.19 0.11 0.14 -0.55 8.34 7.85 2dlkA9 PHE 73 HA 0.01 0.10 0.64 -0.75 4.62 4.62 2dlkA9 PHE 73 HB2 0.01 -0.06 -0.01 -0.04 3.15 3.05 2dlkA9 PHE 73 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 2dlkA9 PHE 73 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 2dlkA9 PHE 73 HE2 0.01 0.01 0.00 -0.04 7.38 7.37 2dlkA9 PHE 73 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2dlkA9 SER 74 H 0.10 0.13 0.15 -0.55 8.46 8.29 2dlkA9 SER 74 HA -0.03 0.11 0.45 -0.75 4.49 4.25 2dlkA9 SER 74 HB2 0.05 -0.06 0.16 -0.04 3.95 4.06 2dlkA9 SER 74 HB3 0.03 0.07 -0.01 -0.04 3.93 3.98 2dlkA9 GLY 75 H 0.14 -0.00 -0.08 -0.55 8.43 7.94 2dlkA9 GLY 75 HA2 0.20 0.05 0.32 -0.51 4.01 4.07 2dlkA9 GLY 75 HA3 0.10 0.24 0.90 -0.51 4.01 4.73 2dlkA9 PRO 76 HA 0.03 0.13 0.38 -0.51 4.44 4.47 2dlkA9 PRO 76 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 2dlkA9 PRO 76 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 2dlkA9 PRO 76 HG2 0.02 0.07 -0.03 -0.04 2.03 2.05 2dlkA9 PRO 76 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2dlkA9 PRO 76 HD2 0.09 0.13 0.17 -0.04 3.68 4.03 2dlkA9 PRO 76 HD3 0.07 0.09 0.14 -0.04 3.65 3.90 2dlkA9 SER 77 H 0.04 -0.03 -0.83 -0.55 8.46 7.10 2dlkA9 SER 77 HA 0.02 0.00 0.29 -0.75 4.49 4.05 2dlkA9 SER 77 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 2dlkA9 SER 77 HB3 0.03 -0.02 0.05 -0.04 3.93 3.96 2dlkA9 SER 78 H 0.02 0.17 -0.17 -0.55 8.46 7.94 2dlkA9 SER 78 HA 0.01 0.22 0.86 -0.75 4.49 4.83 2dlkA9 SER 78 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2dlkA9 SER 78 HB3 0.01 0.04 -0.09 -0.04 3.93 3.84 2dlkA9 GLY 79 H 0.01 0.15 0.04 -0.55 8.43 8.09 2dlkA9 GLY 79 HA2 0.01 0.22 0.51 -0.51 4.01 4.24 2dlkA9 GLY 79 HA3 0.01 0.04 0.18 -0.51 4.01 3.73