============================================================================= 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. TYR 4 0.840 2.431 -8.180 3.067 -99.200 -91.000 PHE 21 1.000 -3.964 5.107 5.256 -99.200 -91.000 TYR 22 0.840 2.798 2.715 -0.716 -99.200 -91.000 TYR 23 0.840 6.768 -0.553 5.795 -99.200 -91.000 TRP 25 1.040 12.274 -1.975 1.730 -99.200 -91.000 TRP6 25 1.020 11.905 -3.145 3.791 -99.200 -91.000 PHE 33 1.000 -1.999 3.272 -2.093 -99.200 -91.000 TYR 35 0.840 -5.440 -1.162 -5.609 -99.200 -91.000 PHE 45 1.000 -1.257 -3.552 5.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA17 ALA 1 H -0.02 0.00 0.08 -0.55 8.40 7.91 1dtkA17 ALA 1 HA -0.06 0.06 0.22 -0.75 4.34 3.82 1dtkA17 ALA 1 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1dtkA17 ALA 2 H -0.21 0.13 0.07 -0.55 8.40 7.84 1dtkA17 ALA 2 HA -0.28 0.10 0.44 -0.75 4.34 3.84 1dtkA17 ALA 2 HB3 -0.84 0.01 0.07 -0.04 1.41 0.61 1dtkA17 LYS 3 H -0.31 0.15 0.19 -0.55 8.42 7.89 1dtkA17 LYS 3 HA -0.25 0.18 0.42 -0.75 4.32 3.91 1dtkA17 LYS 3 HB2 -0.13 -0.01 0.20 -0.04 1.87 1.89 1dtkA17 LYS 3 HB3 -0.10 0.02 0.02 -0.04 1.79 1.69 1dtkA17 LYS 3 HG2 -0.09 0.01 0.04 -0.04 1.46 1.38 1dtkA17 LYS 3 HG3 -0.14 0.02 0.07 -0.04 1.46 1.37 1dtkA17 LYS 3 HD2 -0.12 0.03 0.02 -0.04 1.69 1.59 1dtkA17 LYS 3 HD3 -0.15 0.03 0.04 -0.04 1.68 1.56 1dtkA17 LYS 3 HE2 -0.06 0.00 0.03 -0.04 2.99 2.91 1dtkA17 LYS 3 HE3 -0.07 0.04 0.03 -0.04 2.99 2.94 1dtkA17 TYR 4 H -0.34 0.10 -0.07 -0.55 8.29 7.42 1dtkA17 TYR 4 HA -0.05 0.09 0.32 -0.75 4.56 4.16 1dtkA17 TYR 4 HB2 0.00 -0.06 -0.13 -0.04 3.06 2.84 1dtkA17 TYR 4 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 1dtkA17 TYR 4 HD2 0.05 -0.02 -0.23 -0.04 7.15 6.91 1dtkA17 TYR 4 HE2 0.18 -0.00 -0.00 -0.04 6.85 6.98 1dtkA17 CYS 5 H -0.36 0.18 -0.88 -0.55 8.50 6.89 1dtkA17 CYS 5 HA 0.17 -0.00 0.37 -0.75 4.58 4.36 1dtkA17 CYS 5 HB2 -0.29 -0.15 0.04 -0.04 2.97 2.52 1dtkA17 CYS 5 HB3 -0.19 0.15 -0.09 -0.04 2.97 2.80 1dtkA17 LYS 6 H -0.28 0.47 -0.36 -0.55 8.42 7.69 1dtkA17 LYS 6 HA -0.51 0.03 0.59 -0.75 4.32 3.68 1dtkA17 LYS 6 HB2 -0.50 0.19 0.12 -0.04 1.87 1.63 1dtkA17 LYS 6 HB3 -0.48 -0.06 0.03 -0.04 1.79 1.23 1dtkA17 LYS 6 HG2 -2.56 -0.03 0.04 -0.04 1.46 -1.13 1dtkA17 LYS 6 HG3 -2.38 0.01 -0.06 -0.04 1.46 -1.01 1dtkA17 LYS 6 HD2 -1.00 -0.00 -0.01 -0.04 1.69 0.63 1dtkA17 LYS 6 HD3 -0.70 0.01 0.00 -0.04 1.68 0.96 1dtkA17 LYS 6 HE2 -0.42 -0.02 0.00 -0.04 2.99 2.52 1dtkA17 LYS 6 HE3 -0.26 -0.02 -0.01 -0.04 2.99 2.67 1dtkA17 LEU 7 H 0.07 0.51 -0.28 -0.55 8.37 8.13 1dtkA17 LEU 7 HA 0.04 0.03 0.40 -0.75 4.35 4.07 1dtkA17 LEU 7 HB2 0.13 0.06 0.18 -0.04 1.64 1.97 1dtkA17 LEU 7 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1dtkA17 LEU 7 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 1dtkA17 LEU 7 HD13 0.08 -0.05 0.06 -0.04 0.93 0.98 1dtkA17 LEU 7 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1dtkA17 PRO 8 HA 0.23 0.03 0.41 -0.51 4.44 4.60 1dtkA17 PRO 8 HB2 0.08 -0.03 0.11 -0.04 2.28 2.40 1dtkA17 PRO 8 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 1dtkA17 PRO 8 HG2 0.03 0.04 -0.14 -0.04 2.03 1.92 1dtkA17 PRO 8 HG3 0.05 0.04 0.04 -0.04 2.03 2.11 1dtkA17 PRO 8 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 1dtkA17 PRO 8 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 1dtkA17 LEU 9 H 0.09 0.09 0.10 -0.55 8.37 8.10 1dtkA17 LEU 9 HA -0.70 0.08 0.30 -0.75 4.35 3.28 1dtkA17 LEU 9 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.58 1dtkA17 LEU 9 HB3 -0.10 -0.01 0.19 -0.04 1.64 1.68 1dtkA17 LEU 9 HG -0.28 -0.05 -0.17 -0.04 1.64 1.10 1dtkA17 LEU 9 HD13 -1.45 0.01 -0.17 -0.04 0.93 -0.72 1dtkA17 LEU 9 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 1dtkA17 ARG 10 H -0.31 0.34 0.22 -0.55 8.46 8.15 1dtkA17 ARG 10 HA -0.06 0.09 0.74 -0.75 4.34 4.36 1dtkA17 ARG 10 HB2 -0.04 0.06 -0.09 -0.04 1.90 1.79 1dtkA17 ARG 10 HB3 -0.08 -0.04 0.13 -0.04 1.80 1.77 1dtkA17 ARG 10 HG2 0.00 0.03 -0.19 -0.04 1.67 1.48 1dtkA17 ARG 10 HG3 0.04 0.04 0.03 -0.04 1.67 1.74 1dtkA17 ARG 10 HD2 0.02 -0.06 0.06 -0.04 3.22 3.21 1dtkA17 ARG 10 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.13 1dtkA17 ILE 11 H -0.04 0.22 0.04 -0.55 8.25 7.92 1dtkA17 ILE 11 HA 0.29 0.04 0.65 -0.75 4.18 4.42 1dtkA17 ILE 11 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1dtkA17 ILE 11 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 1dtkA17 ILE 11 HG13 0.05 0.03 0.02 -0.04 1.21 1.27 1dtkA17 ILE 11 HG23 0.12 0.01 0.07 -0.04 0.93 1.09 1dtkA17 ILE 11 HD13 0.07 0.02 -0.17 -0.04 0.88 0.76 1dtkA17 GLY 12 H 0.05 -0.02 0.01 -0.55 8.43 7.92 1dtkA17 GLY 12 HA2 0.05 0.17 0.31 -0.51 4.01 4.03 1dtkA17 GLY 12 HA3 0.07 0.20 0.52 -0.51 4.01 4.28 1dtkA17 PRO 13 HA -0.00 0.15 0.42 -0.51 4.44 4.50 1dtkA17 PRO 13 HB2 -0.01 0.02 0.09 -0.04 2.28 2.35 1dtkA17 PRO 13 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 1dtkA17 PRO 13 HG2 -0.01 -0.00 -0.07 -0.04 2.03 1.91 1dtkA17 PRO 13 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1dtkA17 PRO 13 HD2 0.01 0.01 0.01 -0.04 3.68 3.67 1dtkA17 PRO 13 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1dtkA17 CYS 14 H -0.05 0.02 -0.50 -0.55 8.50 7.43 1dtkA17 CYS 14 HA -0.04 0.14 0.60 -0.75 4.58 4.53 1dtkA17 CYS 14 HB2 -0.11 -0.11 -0.03 -0.04 2.97 2.67 1dtkA17 CYS 14 HB3 -0.10 0.04 -0.13 -0.04 2.97 2.75 1dtkA17 LYS 15 H -0.05 0.12 0.02 -0.55 8.42 7.96 1dtkA17 LYS 15 HA -0.03 0.23 0.37 -0.75 4.32 4.14 1dtkA17 LYS 15 HB2 -0.02 0.02 0.15 -0.04 1.87 1.97 1dtkA17 LYS 15 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 1dtkA17 LYS 15 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 1dtkA17 LYS 15 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1dtkA17 LYS 15 HD2 -0.02 0.01 0.03 -0.04 1.69 1.68 1dtkA17 LYS 15 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1dtkA17 LYS 15 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1dtkA17 LYS 15 HE3 -0.02 0.03 0.09 -0.04 2.99 3.04 1dtkA17 ARG 16 H -0.07 0.28 -0.40 -0.55 8.46 7.72 1dtkA17 ARG 16 HA -0.05 0.14 0.80 -0.75 4.34 4.48 1dtkA17 ARG 16 HB2 -0.12 -0.15 -0.05 -0.04 1.90 1.53 1dtkA17 ARG 16 HB3 -0.10 0.19 0.03 -0.04 1.80 1.88 1dtkA17 ARG 16 HG2 -0.05 0.03 0.06 -0.04 1.67 1.66 1dtkA17 ARG 16 HG3 -0.06 -0.13 -0.18 -0.04 1.67 1.25 1dtkA17 ARG 16 HD2 -0.07 -0.10 -0.05 -0.04 3.22 2.95 1dtkA17 ARG 16 HD3 -0.10 0.24 0.01 -0.04 3.22 3.34 1dtkA17 LYS 17 H -0.05 0.28 0.16 -0.55 8.42 8.24 1dtkA17 LYS 17 HA -0.04 0.19 0.49 -0.75 4.32 4.20 1dtkA17 LYS 17 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.83 1dtkA17 LYS 17 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.66 1dtkA17 LYS 17 HG2 -0.02 0.20 -0.10 -0.04 1.46 1.50 1dtkA17 LYS 17 HG3 -0.02 -0.03 -0.19 -0.04 1.46 1.18 1dtkA17 LYS 17 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 1dtkA17 LYS 17 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1dtkA17 LYS 17 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1dtkA17 LYS 17 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1dtkA17 ILE 18 H -0.07 0.45 0.10 -0.55 8.25 8.18 1dtkA17 ILE 18 HA -0.05 0.11 0.52 -0.75 4.18 4.00 1dtkA17 ILE 18 HB -0.01 -0.09 -0.07 -0.04 1.89 1.69 1dtkA17 ILE 18 HG12 -0.04 0.02 0.04 -0.04 1.49 1.46 1dtkA17 ILE 18 HG13 -0.08 0.04 -0.57 -0.04 1.21 0.55 1dtkA17 ILE 18 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.83 1dtkA17 ILE 18 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.57 1dtkA17 PRO 19 HA -0.25 0.16 0.58 -0.51 4.44 4.42 1dtkA17 PRO 19 HB2 -0.09 0.03 0.07 -0.04 2.28 2.24 1dtkA17 PRO 19 HB3 -0.10 -0.00 0.14 -0.04 2.02 2.02 1dtkA17 PRO 19 HG2 -0.02 0.03 0.15 -0.04 2.03 2.14 1dtkA17 PRO 19 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 1dtkA17 PRO 19 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1dtkA17 PRO 19 HD3 -0.05 0.11 0.13 -0.04 3.65 3.80 1dtkA17 SER 20 H -0.63 0.76 0.54 -0.55 8.46 8.58 1dtkA17 SER 20 HA -0.08 0.12 0.45 -0.75 4.49 4.23 1dtkA17 SER 20 HB2 -0.74 -0.04 -0.10 -0.04 3.95 3.02 1dtkA17 SER 20 HB3 -0.06 -0.03 0.11 -0.04 3.93 3.91 1dtkA17 PHE 21 H 0.32 0.69 0.29 -0.55 8.34 9.09 1dtkA17 PHE 21 HA 0.43 0.33 0.89 -0.75 4.62 5.52 1dtkA17 PHE 21 HB2 0.24 -0.01 -0.29 -0.04 3.15 3.05 1dtkA17 PHE 21 HB3 0.19 -0.01 -0.18 -0.04 3.06 3.01 1dtkA17 PHE 21 HD2 0.10 0.08 -0.55 -0.04 7.28 6.87 1dtkA17 PHE 21 HE2 0.04 0.10 -0.06 -0.04 7.38 7.43 1dtkA17 PHE 21 HZ 0.03 0.04 -0.02 -0.04 7.32 7.34 1dtkA17 TYR 22 H 0.63 0.61 0.28 -0.55 8.29 9.26 1dtkA17 TYR 22 HA 0.48 0.05 0.44 -0.75 4.56 4.77 1dtkA17 TYR 22 HB2 0.09 0.09 0.06 -0.04 3.06 3.27 1dtkA17 TYR 22 HB3 0.01 0.04 -0.13 -0.04 2.98 2.87 1dtkA17 TYR 22 HD2 0.01 0.16 -0.16 -0.04 7.15 7.12 1dtkA17 TYR 22 HE2 -0.05 -0.02 -0.22 -0.04 6.85 6.52 1dtkA17 TYR 23 H 0.34 0.22 0.05 -0.55 8.29 8.35 1dtkA17 TYR 23 HA -0.18 0.16 0.64 -0.75 4.56 4.43 1dtkA17 TYR 23 HB2 0.14 -0.09 -0.02 -0.04 3.06 3.05 1dtkA17 TYR 23 HB3 0.18 0.17 0.16 -0.04 2.98 3.45 1dtkA17 TYR 23 HD2 0.12 0.03 -0.28 -0.04 7.15 6.98 1dtkA17 TYR 23 HE2 -0.06 0.02 -0.19 -0.04 6.85 6.58 1dtkA17 LYS 24 H -0.57 0.66 0.23 -0.55 8.42 8.19 1dtkA17 LYS 24 HA -0.03 0.14 0.66 -0.75 4.32 4.34 1dtkA17 LYS 24 HB2 -0.35 0.07 0.05 -0.04 1.87 1.60 1dtkA17 LYS 24 HB3 -0.22 0.04 0.19 -0.04 1.79 1.75 1dtkA17 LYS 24 HG2 -0.00 -0.19 -0.06 -0.04 1.46 1.16 1dtkA17 LYS 24 HG3 0.13 -0.02 0.02 -0.04 1.46 1.54 1dtkA17 LYS 24 HD2 0.17 -0.00 -0.00 -0.04 1.69 1.82 1dtkA17 LYS 24 HD3 0.08 0.06 -0.01 -0.04 1.68 1.77 1dtkA17 LYS 24 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1dtkA17 LYS 24 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 1dtkA17 TRP 25 H 0.39 0.60 0.07 -0.55 7.97 8.49 1dtkA17 TRP 25 HA 0.21 0.02 0.32 -0.75 4.62 4.42 1dtkA17 TRP 25 HB2 0.15 0.33 0.19 -0.04 3.23 3.86 1dtkA17 TRP 25 HB3 0.09 0.02 0.04 -0.04 3.23 3.34 1dtkA17 TRP 25 HD1 0.04 -0.01 -0.14 -0.04 7.22 7.07 1dtkA17 TRP 25 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 1dtkA17 TRP 25 HE3 0.03 0.16 -0.26 -0.04 7.59 7.48 1dtkA17 TRP 25 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1dtkA17 TRP 25 HZ3 -0.15 -0.02 -0.13 -0.04 7.13 6.79 1dtkA17 TRP 25 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.09 1dtkA17 LYS 26 H 0.19 0.07 -0.30 -0.55 8.42 7.82 1dtkA17 LYS 26 HA 0.06 0.09 0.38 -0.75 4.32 4.09 1dtkA17 LYS 26 HB2 0.11 -0.03 0.08 -0.04 1.87 1.99 1dtkA17 LYS 26 HB3 0.05 -0.01 -0.03 -0.04 1.79 1.76 1dtkA17 LYS 26 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.44 1dtkA17 LYS 26 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1dtkA17 LYS 26 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1dtkA17 LYS 26 HD3 0.09 0.02 0.04 -0.04 1.68 1.79 1dtkA17 LYS 26 HE2 0.08 -0.04 0.03 -0.04 2.99 3.01 1dtkA17 LYS 26 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1dtkA17 ALA 27 H -0.09 0.34 -0.41 -0.55 8.40 7.70 1dtkA17 ALA 27 HA -0.12 0.13 0.72 -0.75 4.34 4.33 1dtkA17 ALA 27 HB3 -0.12 -0.01 0.00 -0.04 1.41 1.24 1dtkA17 LYS 28 H -0.25 0.16 0.00 -0.55 8.42 7.79 1dtkA17 LYS 28 HA -0.27 -0.05 0.18 -0.75 4.32 3.43 1dtkA17 LYS 28 HB2 -0.33 0.09 0.06 -0.04 1.87 1.66 1dtkA17 LYS 28 HB3 -0.29 -0.06 0.16 -0.04 1.79 1.56 1dtkA17 LYS 28 HG2 -1.53 -0.02 0.07 -0.04 1.46 -0.06 1dtkA17 LYS 28 HG3 -0.78 0.07 -0.07 -0.04 1.46 0.65 1dtkA17 LYS 28 HD2 -0.44 -0.02 0.01 -0.04 1.69 1.19 1dtkA17 LYS 28 HD3 -1.31 -0.02 -0.02 -0.04 1.68 0.29 1dtkA17 LYS 28 HE2 -0.71 0.00 -0.02 -0.04 2.99 2.22 1dtkA17 LYS 28 HE3 -0.38 0.01 -0.03 -0.04 2.99 2.54 1dtkA17 GLN 29 H -0.69 0.24 -0.10 -0.55 8.47 7.38 1dtkA17 GLN 29 HA -0.65 0.09 0.45 -0.75 4.36 3.49 1dtkA17 GLN 29 HB2 -0.25 0.22 -0.23 -0.04 2.15 1.85 1dtkA17 GLN 29 HB3 -0.25 -0.04 -0.19 -0.04 2.02 1.49 1dtkA17 GLN 29 HG2 -0.16 0.20 -0.04 -0.04 2.40 2.36 1dtkA17 GLN 29 HG3 -0.18 -0.11 0.14 -0.04 2.39 2.21 1dtkA17 GLN 29 HE21 -0.11 -0.01 -0.08 -0.04 6.97 6.73 1dtkA17 GLN 29 HE22 -0.07 -0.03 -0.02 -0.04 7.69 7.53 1dtkA17 CYS 30 H -0.27 0.16 0.10 -0.55 8.50 7.94 1dtkA17 CYS 30 HA -0.16 0.21 0.68 -0.75 4.58 4.54 1dtkA17 CYS 30 HB2 -0.06 0.00 0.10 -0.04 2.97 2.97 1dtkA17 CYS 30 HB3 0.02 -0.03 -0.06 -0.04 2.97 2.87 1dtkA17 LEU 31 H 0.02 0.70 0.39 -0.55 8.37 8.93 1dtkA17 LEU 31 HA 0.14 0.16 0.84 -0.75 4.35 4.74 1dtkA17 LEU 31 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.55 1dtkA17 LEU 31 HB3 0.12 0.12 0.00 -0.04 1.64 1.84 1dtkA17 LEU 31 HG -0.21 0.02 -0.41 -0.04 1.64 1.01 1dtkA17 LEU 31 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1dtkA17 LEU 31 HD23 -0.03 0.06 -0.13 -0.04 0.89 0.75 1dtkA17 PRO 32 HA -0.80 0.17 0.70 -0.51 4.44 4.01 1dtkA17 PRO 32 HB2 -0.14 0.04 -0.01 -0.04 2.28 2.13 1dtkA17 PRO 32 HB3 -0.32 -0.02 0.12 -0.04 2.02 1.75 1dtkA17 PRO 32 HG2 0.07 0.04 0.09 -0.04 2.03 2.19 1dtkA17 PRO 32 HG3 0.17 0.02 0.09 -0.04 2.03 2.26 1dtkA17 PRO 32 HD2 0.14 0.11 0.26 -0.04 3.68 4.15 1dtkA17 PRO 32 HD3 0.31 0.11 0.20 -0.04 3.65 4.23 1dtkA17 PHE 33 H -0.38 0.71 0.47 -0.55 8.34 8.58 1dtkA17 PHE 33 HA -0.06 0.05 0.30 -0.75 4.62 4.16 1dtkA17 PHE 33 HB2 -0.06 -0.05 0.10 -0.04 3.15 3.10 1dtkA17 PHE 33 HB3 0.02 0.16 -0.14 -0.04 3.06 3.06 1dtkA17 PHE 33 HD2 0.03 0.08 -0.36 -0.04 7.28 7.00 1dtkA17 PHE 33 HE2 0.08 -0.03 -0.46 -0.04 7.38 6.92 1dtkA17 PHE 33 HZ -0.20 0.03 -0.15 -0.04 7.32 6.96 1dtkA17 ASP 34 H 0.12 0.21 0.09 -0.55 8.40 8.28 1dtkA17 ASP 34 HA -0.26 0.17 0.68 -0.75 4.63 4.47 1dtkA17 ASP 34 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 1dtkA17 ASP 34 HB3 -0.03 0.04 0.02 -0.04 2.70 2.68 1dtkA17 TYR 35 H -0.26 0.72 0.20 -0.55 8.29 8.40 1dtkA17 TYR 35 HA 0.18 0.12 0.70 -0.75 4.56 4.81 1dtkA17 TYR 35 HB2 -0.16 -0.02 -0.00 -0.04 3.06 2.84 1dtkA17 TYR 35 HB3 -0.13 0.07 -0.06 -0.04 2.98 2.81 1dtkA17 TYR 35 HD2 0.07 0.08 0.05 -0.04 7.15 7.31 1dtkA17 TYR 35 HE2 0.01 0.14 -0.11 -0.04 6.85 6.85 1dtkA17 SER 36 H -0.21 0.41 0.23 -0.55 8.46 8.34 1dtkA17 SER 36 HA -0.18 0.17 0.37 -0.75 4.49 4.09 1dtkA17 SER 36 HB2 -0.17 -0.21 -0.14 -0.04 3.95 3.38 1dtkA17 SER 36 HB3 -0.11 0.29 0.02 -0.04 3.93 4.09 1dtkA17 GLY 37 H -1.74 0.17 0.11 -0.55 8.43 6.43 1dtkA17 GLY 37 HA2 -0.48 0.03 0.29 -0.51 4.01 3.34 1dtkA17 GLY 37 HA3 -0.31 0.16 0.43 -0.51 4.01 3.78 1dtkA17 CYS 38 H -0.42 0.05 0.09 -0.55 8.50 7.67 1dtkA17 CYS 38 HA -0.01 0.20 0.76 -0.75 4.58 4.77 1dtkA17 CYS 38 HB2 -0.07 -0.06 -0.05 -0.04 2.97 2.75 1dtkA17 CYS 38 HB3 -0.03 -0.00 0.07 -0.04 2.97 2.97 1dtkA17 GLY 39 H 0.03 0.15 0.12 -0.55 8.43 8.18 1dtkA17 GLY 39 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 1dtkA17 GLY 39 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1dtkA17 GLY 40 H 0.16 -0.05 -0.40 -0.55 8.43 7.59 1dtkA17 GLY 40 HA2 0.13 0.24 0.48 -0.51 4.01 4.36 1dtkA17 GLY 40 HA3 0.08 -0.02 0.27 -0.51 4.01 3.83 1dtkA17 ASN 41 H -0.11 0.35 0.16 -0.55 8.53 8.39 1dtkA17 ASN 41 HA -0.02 0.10 0.34 -0.75 4.76 4.42 1dtkA17 ASN 41 HB2 -0.00 -0.15 0.18 -0.04 2.88 2.87 1dtkA17 ASN 41 HB3 -0.00 0.22 0.01 -0.04 2.79 2.97 1dtkA17 ASN 41 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1dtkA17 ASN 41 HD22 0.00 0.20 -0.05 -0.04 7.74 7.86 1dtkA17 ALA 42 H -0.05 0.18 0.11 -0.55 8.40 8.09 1dtkA17 ALA 42 HA -0.28 0.17 0.48 -0.75 4.34 3.96 1dtkA17 ALA 42 HB3 -0.22 0.01 0.14 -0.04 1.41 1.29 1dtkA17 ASN 43 H -0.10 0.12 -0.72 -0.55 8.53 7.28 1dtkA17 ASN 43 HA 0.04 0.12 0.76 -0.75 4.76 4.92 1dtkA17 ASN 43 HB2 0.18 0.06 0.03 -0.04 2.88 3.11 1dtkA17 ASN 43 HB3 0.16 0.04 0.15 -0.04 2.79 3.10 1dtkA17 ASN 43 HD21 0.31 0.42 0.17 -0.04 7.03 7.89 1dtkA17 ASN 43 HD22 0.37 0.35 0.26 -0.04 7.74 8.68 1dtkA17 ARG 44 H -0.58 0.32 -0.21 -0.55 8.46 7.44 1dtkA17 ARG 44 HA 0.16 0.25 0.64 -0.75 4.34 4.64 1dtkA17 ARG 44 HB2 -0.23 -0.01 -0.35 -0.04 1.90 1.26 1dtkA17 ARG 44 HB3 -0.23 -0.04 -0.08 -0.04 1.80 1.42 1dtkA17 ARG 44 HG2 -0.08 -0.03 -0.05 -0.04 1.67 1.47 1dtkA17 ARG 44 HG3 0.19 0.09 0.07 -0.04 1.67 1.97 1dtkA17 ARG 44 HD2 -0.86 -0.04 -0.07 -0.04 3.22 2.22 1dtkA17 ARG 44 HD3 -0.84 -0.02 -0.05 -0.04 3.22 2.27 1dtkA17 PHE 45 H 0.33 0.73 0.34 -0.55 8.34 9.19 1dtkA17 PHE 45 HA 0.07 0.09 0.79 -0.75 4.62 4.82 1dtkA17 PHE 45 HB2 0.22 0.07 0.02 -0.04 3.15 3.41 1dtkA17 PHE 45 HB3 0.10 -0.13 0.10 -0.04 3.06 3.09 1dtkA17 PHE 45 HD2 0.13 0.05 -0.17 -0.04 7.28 7.25 1dtkA17 PHE 45 HE2 0.13 -0.00 -0.10 -0.04 7.38 7.38 1dtkA17 PHE 45 HZ 0.24 0.02 -0.04 -0.04 7.32 7.50 1dtkA17 LYS 46 H 0.17 0.16 0.18 -0.55 8.42 8.38 1dtkA17 LYS 46 HA 0.17 0.20 0.62 -0.75 4.32 4.55 1dtkA17 LYS 46 HB2 0.10 -0.05 0.11 -0.04 1.87 1.98 1dtkA17 LYS 46 HB3 0.09 0.05 0.10 -0.04 1.79 1.99 1dtkA17 LYS 46 HG2 0.06 -0.05 0.05 -0.04 1.46 1.48 1dtkA17 LYS 46 HG3 0.05 0.02 0.05 -0.04 1.46 1.53 1dtkA17 LYS 46 HD2 0.06 0.09 0.07 -0.04 1.69 1.87 1dtkA17 LYS 46 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1dtkA17 LYS 46 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1dtkA17 LYS 46 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1dtkA17 THR 47 H 0.21 0.04 -0.17 -0.55 8.28 7.81 1dtkA17 THR 47 HA -0.20 0.25 0.75 -0.75 4.39 4.44 1dtkA17 THR 47 HB -0.14 -0.07 0.07 -0.04 4.32 4.14 1dtkA17 THR 47 HG23 0.02 0.06 -0.17 -0.04 1.22 1.09 1dtkA17 ILE 48 H -1.16 0.26 0.08 -0.55 8.25 6.89 1dtkA17 ILE 48 HA -0.31 0.10 0.46 -0.75 4.18 3.68 1dtkA17 ILE 48 HB -1.34 0.05 0.05 -0.04 1.89 0.61 1dtkA17 ILE 48 HG12 0.05 -0.06 -0.22 -0.04 1.49 1.22 1dtkA17 ILE 48 HG13 0.04 0.08 -0.10 -0.04 1.21 1.19 1dtkA17 ILE 48 HG23 -0.26 0.00 -0.09 -0.04 0.93 0.54 1dtkA17 ILE 48 HD13 -0.07 0.04 -0.07 -0.04 0.88 0.73 1dtkA17 GLU 49 H -0.24 0.08 -0.15 -0.55 8.60 7.74 1dtkA17 GLU 49 HA -0.11 0.15 0.37 -0.75 4.29 3.94 1dtkA17 GLU 49 HB2 -0.06 0.10 0.01 -0.04 2.09 2.09 1dtkA17 GLU 49 HB3 -0.10 0.04 0.05 -0.04 1.99 1.94 1dtkA17 GLU 49 HG2 -0.08 -0.26 0.01 -0.04 2.34 1.96 1dtkA17 GLU 49 HG3 -0.04 0.09 -0.10 -0.04 2.34 2.24 1dtkA17 GLU 50 H -0.07 0.02 -0.34 -0.55 8.60 7.67 1dtkA17 GLU 50 HA -0.01 0.13 0.33 -0.75 4.29 3.98 1dtkA17 GLU 50 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 1dtkA17 GLU 50 HB3 0.25 0.00 0.09 -0.04 1.99 2.29 1dtkA17 GLU 50 HG2 0.25 -0.00 0.03 -0.04 2.34 2.58 1dtkA17 GLU 50 HG3 0.23 0.05 -0.03 -0.04 2.34 2.55 1dtkA17 CYS 51 H -0.27 0.30 -0.24 -0.55 8.50 7.74 1dtkA17 CYS 51 HA -1.74 0.04 0.25 -0.75 4.58 2.38 1dtkA17 CYS 51 HB2 -0.47 0.02 -0.08 -0.04 2.97 2.40 1dtkA17 CYS 51 HB3 -0.18 0.09 0.03 -0.04 2.97 2.87 1dtkA17 ARG 52 H -0.17 0.68 -0.16 -0.55 8.46 8.26 1dtkA17 ARG 52 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 1dtkA17 ARG 52 HB2 -0.08 0.04 0.09 -0.04 1.90 1.91 1dtkA17 ARG 52 HB3 -0.07 0.03 0.06 -0.04 1.80 1.78 1dtkA17 ARG 52 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 1dtkA17 ARG 52 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 1dtkA17 ARG 52 HD2 -0.05 0.02 0.02 -0.04 3.22 3.17 1dtkA17 ARG 52 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.12 1dtkA17 ARG 53 H -0.09 0.59 -0.19 -0.55 8.46 8.22 1dtkA17 ARG 53 HA -0.02 0.09 0.29 -0.75 4.34 3.95 1dtkA17 ARG 53 HB2 -0.03 0.04 0.09 -0.04 1.90 1.95 1dtkA17 ARG 53 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.74 1dtkA17 ARG 53 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.53 1dtkA17 ARG 53 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 1dtkA17 ARG 53 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.13 1dtkA17 ARG 53 HD3 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1dtkA17 THR 54 H -0.10 0.44 -0.28 -0.55 8.28 7.78 1dtkA17 THR 54 HA 0.03 0.01 0.54 -0.75 4.39 4.22 1dtkA17 THR 54 HB -0.19 0.09 0.16 -0.04 4.32 4.35 1dtkA17 THR 54 HG23 0.28 -0.04 -0.10 -0.04 1.22 1.32 1dtkA17 CYS 55 H -0.05 0.47 0.01 -0.55 8.50 8.38 1dtkA17 CYS 55 HA -0.07 0.01 0.77 -0.75 4.58 4.54 1dtkA17 CYS 55 HB2 -0.12 0.04 0.03 -0.04 2.97 2.88 1dtkA17 CYS 55 HB3 -0.36 0.01 -0.05 -0.04 2.97 2.53 1dtkA17 VAL 56 H 0.03 0.46 0.13 -0.55 8.24 8.30 1dtkA17 VAL 56 HA 0.04 0.10 0.71 -0.75 4.13 4.22 1dtkA17 VAL 56 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1dtkA17 VAL 56 HG13 0.01 -0.01 0.10 -0.04 0.97 1.02 1dtkA17 VAL 56 HG23 0.16 -0.02 -0.01 -0.04 0.95 1.05 1dtkA17 GLY 57 H 0.00 0.05 0.03 -0.55 8.43 7.97 1dtkA17 GLY 57 HA2 -0.00 0.11 0.18 -0.51 4.01 3.80 1dtkA17 GLY 57 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.66