============================================================================= 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 2.382 -8.283 2.703 -99.200 -91.000 PHE 21 1.000 -3.881 5.450 5.270 -99.200 -91.000 TYR 22 0.840 2.599 3.024 -0.490 -99.200 -91.000 TYR 23 0.840 6.807 -0.137 5.945 -99.200 -91.000 TRP 25 1.040 12.262 -2.269 2.238 -99.200 -91.000 TRP6 25 1.020 11.536 -3.228 4.311 -99.200 -91.000 PHE 33 1.000 -2.063 2.970 -2.137 -99.200 -91.000 TYR 35 0.840 -5.609 -1.272 -5.524 -99.200 -91.000 PHE 45 1.000 -1.216 -3.204 5.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA13 ALA 1 H -0.06 0.00 0.17 -0.55 8.40 7.96 1dtkA13 ALA 1 HA -0.13 -0.17 0.29 -0.75 4.34 3.57 1dtkA13 ALA 1 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1dtkA13 ALA 2 H -0.29 0.20 0.12 -0.55 8.40 7.89 1dtkA13 ALA 2 HA -0.29 0.18 0.73 -0.75 4.34 4.20 1dtkA13 ALA 2 HB3 -0.91 0.02 -0.04 -0.04 1.41 0.44 1dtkA13 LYS 3 H -0.29 0.22 0.15 -0.55 8.42 7.95 1dtkA13 LYS 3 HA -0.28 0.13 0.36 -0.75 4.32 3.77 1dtkA13 LYS 3 HB2 -0.12 0.01 0.19 -0.04 1.87 1.90 1dtkA13 LYS 3 HB3 -0.09 0.04 0.00 -0.04 1.79 1.70 1dtkA13 LYS 3 HG2 -0.14 0.02 0.06 -0.04 1.46 1.36 1dtkA13 LYS 3 HG3 -0.14 0.02 0.05 -0.04 1.46 1.35 1dtkA13 LYS 3 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 1dtkA13 LYS 3 HD3 -0.06 0.00 0.04 -0.04 1.68 1.62 1dtkA13 LYS 3 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.88 1dtkA13 LYS 3 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.89 1dtkA13 TYR 4 H -0.30 0.11 -0.12 -0.55 8.29 7.42 1dtkA13 TYR 4 HA -0.06 0.08 0.34 -0.75 4.56 4.17 1dtkA13 TYR 4 HB2 -0.01 -0.09 -0.06 -0.04 3.06 2.86 1dtkA13 TYR 4 HB3 -0.03 0.00 0.08 -0.04 2.98 2.99 1dtkA13 TYR 4 HD2 0.04 -0.03 -0.24 -0.04 7.15 6.87 1dtkA13 TYR 4 HE2 0.17 -0.00 -0.01 -0.04 6.85 6.96 1dtkA13 CYS 5 H -0.42 0.29 -0.63 -0.55 8.50 7.20 1dtkA13 CYS 5 HA 0.20 0.03 0.42 -0.75 4.58 4.47 1dtkA13 CYS 5 HB2 -0.26 -0.12 0.11 -0.04 2.97 2.66 1dtkA13 CYS 5 HB3 -0.32 0.12 0.06 -0.04 2.97 2.78 1dtkA13 LYS 6 H -0.35 0.40 -0.33 -0.55 8.42 7.60 1dtkA13 LYS 6 HA -0.48 0.01 0.58 -0.75 4.32 3.67 1dtkA13 LYS 6 HB2 -0.46 0.23 0.16 -0.04 1.87 1.76 1dtkA13 LYS 6 HB3 -0.42 -0.06 0.07 -0.04 1.79 1.34 1dtkA13 LYS 6 HG2 -2.06 -0.03 0.04 -0.04 1.46 -0.63 1dtkA13 LYS 6 HG3 -2.44 -0.02 -0.05 -0.04 1.46 -1.10 1dtkA13 LYS 6 HD2 -0.94 -0.00 -0.02 -0.04 1.69 0.69 1dtkA13 LYS 6 HD3 -0.72 0.01 0.02 -0.04 1.68 0.94 1dtkA13 LYS 6 HE2 -0.29 -0.01 0.01 -0.04 2.99 2.65 1dtkA13 LYS 6 HE3 -0.24 -0.02 -0.00 -0.04 2.99 2.69 1dtkA13 LEU 7 H 0.05 0.51 -0.27 -0.55 8.37 8.11 1dtkA13 LEU 7 HA 0.04 0.03 0.50 -0.75 4.35 4.17 1dtkA13 LEU 7 HB2 0.11 0.08 0.19 -0.04 1.64 1.98 1dtkA13 LEU 7 HB3 0.05 -0.00 0.09 -0.04 1.64 1.74 1dtkA13 LEU 7 HG 0.03 -0.03 0.08 -0.04 1.64 1.68 1dtkA13 LEU 7 HD13 0.07 -0.04 0.09 -0.04 0.93 1.01 1dtkA13 LEU 7 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1dtkA13 PRO 8 HA 0.20 0.04 0.38 -0.51 4.44 4.55 1dtkA13 PRO 8 HB2 0.04 -0.03 0.12 -0.04 2.28 2.37 1dtkA13 PRO 8 HB3 0.09 0.03 0.13 -0.04 2.02 2.24 1dtkA13 PRO 8 HG2 0.01 0.04 -0.14 -0.04 2.03 1.89 1dtkA13 PRO 8 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 1dtkA13 PRO 8 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 1dtkA13 PRO 8 HD3 0.06 0.19 0.25 -0.04 3.65 4.11 1dtkA13 LEU 9 H 0.00 0.09 0.10 -0.55 8.37 8.02 1dtkA13 LEU 9 HA -1.24 0.08 0.34 -0.75 4.35 2.78 1dtkA13 LEU 9 HB2 -0.33 0.02 0.09 -0.04 1.64 1.38 1dtkA13 LEU 9 HB3 -0.17 -0.01 0.19 -0.04 1.64 1.61 1dtkA13 LEU 9 HG -0.25 -0.06 -0.09 -0.04 1.64 1.20 1dtkA13 LEU 9 HD13 -1.24 0.02 -0.22 -0.04 0.93 -0.55 1dtkA13 LEU 9 HD23 -0.09 0.01 -0.00 -0.04 0.89 0.76 1dtkA13 ARG 10 H -0.40 0.34 0.24 -0.55 8.46 8.09 1dtkA13 ARG 10 HA -0.05 0.11 0.65 -0.75 4.34 4.30 1dtkA13 ARG 10 HB2 -0.05 0.13 -0.01 -0.04 1.90 1.94 1dtkA13 ARG 10 HB3 -0.06 -0.02 0.20 -0.04 1.80 1.88 1dtkA13 ARG 10 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 1dtkA13 ARG 10 HG3 0.02 -0.22 0.06 -0.04 1.67 1.49 1dtkA13 ARG 10 HD2 0.14 -0.02 -0.54 -0.04 3.22 2.76 1dtkA13 ARG 10 HD3 0.04 -0.06 -0.12 -0.04 3.22 3.04 1dtkA13 ILE 11 H 0.00 0.29 -0.03 -0.55 8.25 7.96 1dtkA13 ILE 11 HA 0.44 0.04 0.58 -0.75 4.18 4.48 1dtkA13 ILE 11 HB 0.06 -0.03 0.14 -0.04 1.89 2.02 1dtkA13 ILE 11 HG12 0.27 0.22 0.05 -0.04 1.49 1.99 1dtkA13 ILE 11 HG13 0.05 -0.11 -0.10 -0.04 1.21 1.01 1dtkA13 ILE 11 HG23 0.06 0.05 -0.03 -0.04 0.93 0.97 1dtkA13 ILE 11 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1dtkA13 GLY 12 H 0.07 0.04 -0.02 -0.55 8.43 7.97 1dtkA13 GLY 12 HA2 0.06 0.05 0.23 -0.51 4.01 3.84 1dtkA13 GLY 12 HA3 0.08 0.23 0.64 -0.51 4.01 4.45 1dtkA13 PRO 13 HA -0.00 0.14 0.43 -0.51 4.44 4.49 1dtkA13 PRO 13 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1dtkA13 PRO 13 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1dtkA13 PRO 13 HG2 -0.01 -0.01 -0.08 -0.04 2.03 1.89 1dtkA13 PRO 13 HG3 0.00 0.04 0.02 -0.04 2.03 2.06 1dtkA13 PRO 13 HD2 0.02 0.14 0.04 -0.04 3.68 3.84 1dtkA13 PRO 13 HD3 0.02 0.13 0.13 -0.04 3.65 3.88 1dtkA13 CYS 14 H -0.05 0.05 -0.37 -0.55 8.50 7.58 1dtkA13 CYS 14 HA -0.04 0.15 0.66 -0.75 4.58 4.60 1dtkA13 CYS 14 HB2 -0.11 -0.14 0.10 -0.04 2.97 2.77 1dtkA13 CYS 14 HB3 -0.11 0.02 -0.06 -0.04 2.97 2.79 1dtkA13 LYS 15 H -0.05 0.11 0.07 -0.55 8.42 7.99 1dtkA13 LYS 15 HA -0.04 0.25 0.26 -0.75 4.32 4.03 1dtkA13 LYS 15 HB2 -0.03 0.02 0.14 -0.04 1.87 1.97 1dtkA13 LYS 15 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 1dtkA13 LYS 15 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.41 1dtkA13 LYS 15 HG3 -0.04 -0.00 -0.07 -0.04 1.46 1.31 1dtkA13 LYS 15 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1dtkA13 LYS 15 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1dtkA13 LYS 15 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 1dtkA13 LYS 15 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dtkA13 ARG 16 H -0.10 0.12 -0.49 -0.55 8.46 7.45 1dtkA13 ARG 16 HA -0.07 0.11 0.66 -0.75 4.34 4.29 1dtkA13 ARG 16 HB2 -0.18 -0.21 -0.04 -0.04 1.90 1.43 1dtkA13 ARG 16 HB3 -0.14 0.15 0.08 -0.04 1.80 1.85 1dtkA13 ARG 16 HG2 -0.09 -0.12 -0.13 -0.04 1.67 1.30 1dtkA13 ARG 16 HG3 -0.13 -0.02 -0.12 -0.04 1.67 1.36 1dtkA13 ARG 16 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.05 1dtkA13 ARG 16 HD3 -0.08 0.08 0.01 -0.04 3.22 3.19 1dtkA13 LYS 17 H -0.08 0.18 0.00 -0.55 8.42 7.97 1dtkA13 LYS 17 HA -0.07 0.16 0.46 -0.75 4.32 4.11 1dtkA13 LYS 17 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 1dtkA13 LYS 17 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 1dtkA13 LYS 17 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.29 1dtkA13 LYS 17 HG3 -0.04 0.17 0.03 -0.04 1.46 1.59 1dtkA13 LYS 17 HD2 -0.03 0.01 -0.20 -0.04 1.69 1.44 1dtkA13 LYS 17 HD3 -0.04 -0.07 -0.65 -0.04 1.68 0.88 1dtkA13 LYS 17 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1dtkA13 LYS 17 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 1dtkA13 ILE 18 H -0.11 0.60 0.09 -0.55 8.25 8.28 1dtkA13 ILE 18 HA -0.06 0.17 0.84 -0.75 4.18 4.38 1dtkA13 ILE 18 HB -0.05 -0.06 -0.01 -0.04 1.89 1.74 1dtkA13 ILE 18 HG12 -0.06 0.02 -0.06 -0.04 1.49 1.36 1dtkA13 ILE 18 HG13 -0.11 -0.04 -0.32 -0.04 1.21 0.71 1dtkA13 ILE 18 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 1dtkA13 ILE 18 HD13 -0.08 -0.04 -0.06 -0.04 0.88 0.67 1dtkA13 PRO 19 HA -0.19 0.16 0.54 -0.51 4.44 4.44 1dtkA13 PRO 19 HB2 -0.06 0.02 0.08 -0.04 2.28 2.28 1dtkA13 PRO 19 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.03 1dtkA13 PRO 19 HG2 -0.01 0.02 0.18 -0.04 2.03 2.18 1dtkA13 PRO 19 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 1dtkA13 PRO 19 HD2 -0.04 0.10 0.23 -0.04 3.68 3.92 1dtkA13 PRO 19 HD3 -0.05 0.14 0.11 -0.04 3.65 3.80 1dtkA13 SER 20 H -0.43 0.74 0.52 -0.55 8.46 8.74 1dtkA13 SER 20 HA 0.02 0.16 0.75 -0.75 4.49 4.66 1dtkA13 SER 20 HB2 -0.88 -0.05 -0.07 -0.04 3.95 2.91 1dtkA13 SER 20 HB3 -0.04 0.01 0.15 -0.04 3.93 4.01 1dtkA13 PHE 21 H 0.41 0.68 0.30 -0.55 8.34 9.18 1dtkA13 PHE 21 HA 0.50 0.26 0.85 -0.75 4.62 5.47 1dtkA13 PHE 21 HB2 0.28 -0.02 -0.33 -0.04 3.15 3.04 1dtkA13 PHE 21 HB3 0.22 -0.02 -0.21 -0.04 3.06 3.02 1dtkA13 PHE 21 HD2 0.12 0.09 -0.56 -0.04 7.28 6.89 1dtkA13 PHE 21 HE2 0.06 0.08 -0.08 -0.04 7.38 7.40 1dtkA13 PHE 21 HZ 0.06 0.02 -0.04 -0.04 7.32 7.32 1dtkA13 TYR 22 H 0.37 0.70 0.30 -0.55 8.29 9.10 1dtkA13 TYR 22 HA 0.51 0.05 0.44 -0.75 4.56 4.80 1dtkA13 TYR 22 HB2 0.02 0.09 0.04 -0.04 3.06 3.17 1dtkA13 TYR 22 HB3 -0.20 0.05 -0.23 -0.04 2.98 2.56 1dtkA13 TYR 22 HD2 -0.15 0.15 -0.27 -0.04 7.15 6.83 1dtkA13 TYR 22 HE2 -0.09 0.02 -0.24 -0.04 6.85 6.51 1dtkA13 TYR 23 H 0.39 0.21 0.08 -0.55 8.29 8.42 1dtkA13 TYR 23 HA -0.17 0.14 0.80 -0.75 4.56 4.58 1dtkA13 TYR 23 HB2 0.12 -0.08 -0.03 -0.04 3.06 3.03 1dtkA13 TYR 23 HB3 0.21 0.13 0.14 -0.04 2.98 3.42 1dtkA13 TYR 23 HD2 0.15 0.02 -0.37 -0.04 7.15 6.91 1dtkA13 TYR 23 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.60 1dtkA13 LYS 24 H -0.54 0.68 0.30 -0.55 8.42 8.31 1dtkA13 LYS 24 HA 0.18 0.14 0.79 -0.75 4.32 4.68 1dtkA13 LYS 24 HB2 -0.15 0.07 0.07 -0.04 1.87 1.81 1dtkA13 LYS 24 HB3 -0.19 0.03 0.17 -0.04 1.79 1.76 1dtkA13 LYS 24 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1dtkA13 LYS 24 HG3 0.10 -0.19 -0.06 -0.04 1.46 1.26 1dtkA13 LYS 24 HD2 0.30 -0.04 0.06 -0.04 1.69 1.97 1dtkA13 LYS 24 HD3 0.20 0.08 0.01 -0.04 1.68 1.92 1dtkA13 LYS 24 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 1dtkA13 LYS 24 HE3 0.11 -0.04 0.04 -0.04 2.99 3.06 1dtkA13 TRP 25 H 0.40 0.37 0.11 -0.55 7.97 8.30 1dtkA13 TRP 25 HA 0.21 0.08 0.45 -0.75 4.62 4.61 1dtkA13 TRP 25 HB2 0.16 0.29 0.17 -0.04 3.23 3.81 1dtkA13 TRP 25 HB3 0.09 0.02 0.08 -0.04 3.23 3.38 1dtkA13 TRP 25 HD1 0.04 -0.00 -0.08 -0.04 7.22 7.14 1dtkA13 TRP 25 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 1dtkA13 TRP 25 HE3 0.11 0.14 -0.23 -0.04 7.59 7.57 1dtkA13 TRP 25 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1dtkA13 TRP 25 HZ3 -0.24 -0.01 -0.09 -0.04 7.13 6.76 1dtkA13 TRP 25 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.07 1dtkA13 LYS 26 H 0.21 0.07 -0.03 -0.55 8.42 8.11 1dtkA13 LYS 26 HA 0.05 0.12 0.43 -0.75 4.32 4.17 1dtkA13 LYS 26 HB2 0.11 -0.02 0.11 -0.04 1.87 2.03 1dtkA13 LYS 26 HB3 0.05 -0.01 -0.03 -0.04 1.79 1.76 1dtkA13 LYS 26 HG2 0.03 0.05 0.10 -0.04 1.46 1.60 1dtkA13 LYS 26 HG3 0.06 -0.00 0.04 -0.04 1.46 1.52 1dtkA13 LYS 26 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1dtkA13 LYS 26 HD3 0.02 0.02 -0.10 -0.04 1.68 1.58 1dtkA13 LYS 26 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1dtkA13 LYS 26 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1dtkA13 ALA 27 H -0.05 -0.04 -0.60 -0.55 8.40 7.16 1dtkA13 ALA 27 HA -0.09 0.16 0.69 -0.75 4.34 4.34 1dtkA13 ALA 27 HB3 -0.11 -0.00 -0.03 -0.04 1.41 1.23 1dtkA13 LYS 28 H -0.21 0.15 -0.02 -0.55 8.42 7.78 1dtkA13 LYS 28 HA -0.27 -0.01 0.33 -0.75 4.32 3.61 1dtkA13 LYS 28 HB2 -0.27 0.11 -0.02 -0.04 1.87 1.66 1dtkA13 LYS 28 HB3 -0.25 -0.07 0.20 -0.04 1.79 1.62 1dtkA13 LYS 28 HG2 -0.89 -0.07 0.02 -0.04 1.46 0.48 1dtkA13 LYS 28 HG3 -0.96 0.08 0.12 -0.04 1.46 0.66 1dtkA13 LYS 28 HD2 -0.39 0.08 -0.16 -0.04 1.69 1.18 1dtkA13 LYS 28 HD3 -0.36 -0.06 -0.04 -0.04 1.68 1.18 1dtkA13 LYS 28 HE2 -0.64 -0.06 -0.01 -0.04 2.99 2.23 1dtkA13 LYS 28 HE3 -1.44 0.03 0.01 -0.04 2.99 1.55 1dtkA13 GLN 29 H -0.79 0.42 0.10 -0.55 8.47 7.66 1dtkA13 GLN 29 HA -0.51 0.06 0.40 -0.75 4.36 3.55 1dtkA13 GLN 29 HB2 -0.21 0.23 -0.14 -0.04 2.15 1.98 1dtkA13 GLN 29 HB3 -0.25 -0.05 -0.20 -0.04 2.02 1.48 1dtkA13 GLN 29 HG2 -0.15 0.26 -0.03 -0.04 2.40 2.44 1dtkA13 GLN 29 HG3 -0.14 -0.12 0.16 -0.04 2.39 2.24 1dtkA13 GLN 29 HE21 -0.10 -0.01 -0.08 -0.04 6.97 6.73 1dtkA13 GLN 29 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54 1dtkA13 CYS 30 H -0.22 0.14 0.12 -0.55 8.50 7.99 1dtkA13 CYS 30 HA -0.19 0.18 0.72 -0.75 4.58 4.54 1dtkA13 CYS 30 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1dtkA13 CYS 30 HB3 0.04 -0.01 -0.04 -0.04 2.97 2.92 1dtkA13 LEU 31 H -0.19 0.74 0.42 -0.55 8.37 8.79 1dtkA13 LEU 31 HA 0.07 0.15 0.85 -0.75 4.35 4.67 1dtkA13 LEU 31 HB2 -0.32 -0.04 0.02 -0.04 1.64 1.26 1dtkA13 LEU 31 HB3 0.04 0.10 0.05 -0.04 1.64 1.79 1dtkA13 LEU 31 HG -0.28 0.02 -0.41 -0.04 1.64 0.92 1dtkA13 LEU 31 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1dtkA13 LEU 31 HD23 -0.06 0.06 -0.11 -0.04 0.89 0.73 1dtkA13 PRO 32 HA -0.60 0.19 0.75 -0.51 4.44 4.27 1dtkA13 PRO 32 HB2 -0.18 0.05 0.03 -0.04 2.28 2.13 1dtkA13 PRO 32 HB3 -0.52 -0.02 0.11 -0.04 2.02 1.55 1dtkA13 PRO 32 HG2 0.04 0.03 0.05 -0.04 2.03 2.12 1dtkA13 PRO 32 HG3 0.09 0.02 0.07 -0.04 2.03 2.17 1dtkA13 PRO 32 HD2 0.09 0.10 0.25 -0.04 3.68 4.09 1dtkA13 PRO 32 HD3 0.23 0.11 0.17 -0.04 3.65 4.12 1dtkA13 PHE 33 H -0.06 0.72 0.41 -0.55 8.34 8.86 1dtkA13 PHE 33 HA -0.03 0.06 0.28 -0.75 4.62 4.17 1dtkA13 PHE 33 HB2 -0.06 -0.04 0.05 -0.04 3.15 3.05 1dtkA13 PHE 33 HB3 0.03 0.14 -0.15 -0.04 3.06 3.05 1dtkA13 PHE 33 HD2 0.04 0.09 -0.46 -0.04 7.28 6.91 1dtkA13 PHE 33 HE2 0.09 0.08 -0.47 -0.04 7.38 7.03 1dtkA13 PHE 33 HZ -0.14 0.08 -0.10 -0.04 7.32 7.11 1dtkA13 ASP 34 H 0.13 0.22 0.07 -0.55 8.40 8.27 1dtkA13 ASP 34 HA -0.25 0.15 0.58 -0.75 4.63 4.35 1dtkA13 ASP 34 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1dtkA13 ASP 34 HB3 -0.06 0.07 -0.00 -0.04 2.70 2.67 1dtkA13 TYR 35 H -0.38 0.74 0.15 -0.55 8.29 8.26 1dtkA13 TYR 35 HA -0.03 0.11 0.70 -0.75 4.56 4.59 1dtkA13 TYR 35 HB2 -0.56 -0.02 0.00 -0.04 3.06 2.44 1dtkA13 TYR 35 HB3 -0.29 0.08 -0.02 -0.04 2.98 2.72 1dtkA13 TYR 35 HD2 0.03 0.11 0.03 -0.04 7.15 7.28 1dtkA13 TYR 35 HE2 -0.00 0.05 -0.07 -0.04 6.85 6.78 1dtkA13 SER 36 H -0.35 0.54 0.24 -0.55 8.46 8.34 1dtkA13 SER 36 HA -0.25 0.12 0.53 -0.75 4.49 4.13 1dtkA13 SER 36 HB2 -0.21 -0.27 -0.13 -0.04 3.95 3.29 1dtkA13 SER 36 HB3 -0.14 0.31 -0.02 -0.04 3.93 4.03 1dtkA13 GLY 37 H -1.25 0.22 0.08 -0.55 8.43 6.93 1dtkA13 GLY 37 HA2 -0.42 0.07 0.41 -0.51 4.01 3.56 1dtkA13 GLY 37 HA3 -0.30 0.08 0.22 -0.51 4.01 3.50 1dtkA13 CYS 38 H -0.24 0.06 0.12 -0.55 8.50 7.89 1dtkA13 CYS 38 HA 0.01 0.21 0.61 -0.75 4.58 4.65 1dtkA13 CYS 38 HB2 -0.04 -0.03 -0.01 -0.04 2.97 2.85 1dtkA13 CYS 38 HB3 -0.02 0.05 0.07 -0.04 2.97 3.04 1dtkA13 GLY 39 H 0.04 0.18 0.17 -0.55 8.43 8.27 1dtkA13 GLY 39 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 1dtkA13 GLY 39 HA3 0.04 0.00 0.31 -0.51 4.01 3.85 1dtkA13 GLY 40 H 0.25 0.02 -0.96 -0.55 8.43 7.19 1dtkA13 GLY 40 HA2 0.16 0.06 0.28 -0.51 4.01 4.00 1dtkA13 GLY 40 HA3 0.13 0.05 0.16 -0.51 4.01 3.83 1dtkA13 ASN 41 H -0.07 0.11 0.05 -0.55 8.53 8.08 1dtkA13 ASN 41 HA -0.03 0.20 0.62 -0.75 4.76 4.80 1dtkA13 ASN 41 HB2 -0.01 -0.10 0.19 -0.04 2.88 2.93 1dtkA13 ASN 41 HB3 -0.00 0.09 0.03 -0.04 2.79 2.87 1dtkA13 ASN 41 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 1dtkA13 ASN 41 HD22 0.01 0.23 0.02 -0.04 7.74 7.96 1dtkA13 ALA 42 H -0.06 0.15 0.12 -0.55 8.40 8.06 1dtkA13 ALA 42 HA -0.31 0.23 0.69 -0.75 4.34 4.20 1dtkA13 ALA 42 HB3 -0.30 0.00 0.11 -0.04 1.41 1.18 1dtkA13 ASN 43 H -0.12 0.08 -0.41 -0.55 8.53 7.53 1dtkA13 ASN 43 HA -0.02 0.15 0.73 -0.75 4.76 4.86 1dtkA13 ASN 43 HB2 0.19 0.07 0.03 -0.04 2.88 3.13 1dtkA13 ASN 43 HB3 0.13 0.03 0.18 -0.04 2.79 3.09 1dtkA13 ASN 43 HD21 0.30 0.38 0.18 -0.04 7.03 7.85 1dtkA13 ASN 43 HD22 0.41 0.38 0.29 -0.04 7.74 8.78 1dtkA13 ARG 44 H -0.60 0.36 -0.17 -0.55 8.46 7.49 1dtkA13 ARG 44 HA 0.06 0.22 0.43 -0.75 4.34 4.30 1dtkA13 ARG 44 HB2 -0.32 -0.01 -0.09 -0.04 1.90 1.44 1dtkA13 ARG 44 HB3 -0.25 -0.03 -0.20 -0.04 1.80 1.27 1dtkA13 ARG 44 HG2 -0.28 -0.02 -0.08 -0.04 1.67 1.25 1dtkA13 ARG 44 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 1dtkA13 ARG 44 HD2 -1.09 -0.04 -0.05 -0.04 3.22 2.01 1dtkA13 ARG 44 HD3 -0.21 0.09 -0.02 -0.04 3.22 3.04 1dtkA13 PHE 45 H 0.22 0.67 0.30 -0.55 8.34 8.98 1dtkA13 PHE 45 HA 0.08 0.08 0.65 -0.75 4.62 4.67 1dtkA13 PHE 45 HB2 0.24 0.06 -0.09 -0.04 3.15 3.32 1dtkA13 PHE 45 HB3 0.11 -0.19 0.04 -0.04 3.06 2.97 1dtkA13 PHE 45 HD2 0.14 -0.02 -0.26 -0.04 7.28 7.11 1dtkA13 PHE 45 HE2 0.15 -0.03 -0.08 -0.04 7.38 7.39 1dtkA13 PHE 45 HZ 0.26 0.01 -0.02 -0.04 7.32 7.52 1dtkA13 LYS 46 H 0.19 0.13 0.17 -0.55 8.42 8.35 1dtkA13 LYS 46 HA 0.18 0.21 0.69 -0.75 4.32 4.65 1dtkA13 LYS 46 HB2 0.08 0.05 0.11 -0.04 1.87 2.08 1dtkA13 LYS 46 HB3 0.10 -0.07 0.11 -0.04 1.79 1.90 1dtkA13 LYS 46 HG2 0.09 -0.05 -0.12 -0.04 1.46 1.34 1dtkA13 LYS 46 HG3 0.11 0.10 0.15 -0.04 1.46 1.78 1dtkA13 LYS 46 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1dtkA13 LYS 46 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1dtkA13 LYS 46 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1dtkA13 LYS 46 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 1dtkA13 THR 47 H 0.20 -0.00 -0.07 -0.55 8.28 7.87 1dtkA13 THR 47 HA -0.24 0.29 0.77 -0.75 4.39 4.45 1dtkA13 THR 47 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 1dtkA13 THR 47 HG23 0.02 0.06 -0.15 -0.04 1.22 1.11 1dtkA13 ILE 48 H -0.84 0.26 0.10 -0.55 8.25 7.22 1dtkA13 ILE 48 HA -0.34 0.14 0.53 -0.75 4.18 3.75 1dtkA13 ILE 48 HB -0.76 0.07 0.06 -0.04 1.89 1.22 1dtkA13 ILE 48 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.40 1dtkA13 ILE 48 HG13 -0.11 -0.07 -0.01 -0.04 1.21 0.97 1dtkA13 ILE 48 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.61 1dtkA13 ILE 48 HD13 0.11 0.06 -0.17 -0.04 0.88 0.84 1dtkA13 GLU 49 H -0.19 0.08 -0.14 -0.55 8.60 7.81 1dtkA13 GLU 49 HA -0.10 0.14 0.42 -0.75 4.29 4.00 1dtkA13 GLU 49 HB2 -0.05 0.09 0.02 -0.04 2.09 2.10 1dtkA13 GLU 49 HB3 -0.07 0.05 0.05 -0.04 1.99 1.97 1dtkA13 GLU 49 HG2 -0.04 0.09 -0.01 -0.04 2.34 2.34 1dtkA13 GLU 49 HG3 -0.07 -0.11 0.04 -0.04 2.34 2.16 1dtkA13 GLU 50 H -0.05 -0.01 -0.30 -0.55 8.60 7.69 1dtkA13 GLU 50 HA -0.02 0.15 0.26 -0.75 4.29 3.93 1dtkA13 GLU 50 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 1dtkA13 GLU 50 HB3 0.22 -0.07 0.10 -0.04 1.99 2.21 1dtkA13 GLU 50 HG2 0.40 0.10 0.01 -0.04 2.34 2.80 1dtkA13 GLU 50 HG3 0.14 0.05 0.03 -0.04 2.34 2.52 1dtkA13 CYS 51 H -0.22 0.22 -0.40 -0.55 8.50 7.56 1dtkA13 CYS 51 HA -1.97 0.09 0.45 -0.75 4.58 2.40 1dtkA13 CYS 51 HB2 -0.14 0.02 -0.14 -0.04 2.97 2.67 1dtkA13 CYS 51 HB3 -0.13 0.07 0.05 -0.04 2.97 2.92 1dtkA13 ARG 52 H -0.16 0.69 -0.05 -0.55 8.46 8.39 1dtkA13 ARG 52 HA -0.01 -0.03 0.31 -0.75 4.34 3.85 1dtkA13 ARG 52 HB2 -0.06 0.05 0.11 -0.04 1.90 1.96 1dtkA13 ARG 52 HB3 -0.07 0.00 0.11 -0.04 1.80 1.80 1dtkA13 ARG 52 HG2 -0.03 0.02 -0.16 -0.04 1.67 1.46 1dtkA13 ARG 52 HG3 0.00 -0.03 0.04 -0.04 1.67 1.63 1dtkA13 ARG 52 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1dtkA13 ARG 52 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1dtkA13 ARG 53 H -0.11 0.63 -0.23 -0.55 8.46 8.20 1dtkA13 ARG 53 HA -0.04 0.03 0.17 -0.75 4.34 3.74 1dtkA13 ARG 53 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.82 1dtkA13 ARG 53 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 1dtkA13 ARG 53 HG2 -0.07 0.11 0.04 -0.04 1.67 1.71 1dtkA13 ARG 53 HG3 -0.01 0.04 -0.29 -0.04 1.67 1.36 1dtkA13 ARG 53 HD2 -0.01 -0.08 -0.18 -0.04 3.22 2.90 1dtkA13 ARG 53 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 1dtkA13 THR 54 H -0.17 0.22 -0.48 -0.55 8.28 7.31 1dtkA13 THR 54 HA 0.00 0.03 0.64 -0.75 4.39 4.30 1dtkA13 THR 54 HB -0.26 0.09 0.20 -0.04 4.32 4.31 1dtkA13 THR 54 HG23 0.25 -0.04 -0.14 -0.04 1.22 1.25 1dtkA13 CYS 55 H -0.14 0.42 0.02 -0.55 8.50 8.25 1dtkA13 CYS 55 HA -0.15 0.02 0.60 -0.75 4.58 4.30 1dtkA13 CYS 55 HB2 -0.37 -0.06 0.04 -0.04 2.97 2.53 1dtkA13 CYS 55 HB3 -0.52 -0.01 -0.02 -0.04 2.97 2.38 1dtkA13 VAL 56 H -0.05 0.47 0.13 -0.55 8.24 8.24 1dtkA13 VAL 56 HA -0.01 0.09 0.61 -0.75 4.13 4.07 1dtkA13 VAL 56 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1dtkA13 VAL 56 HG13 0.01 -0.02 0.06 -0.04 0.97 0.97 1dtkA13 VAL 56 HG23 0.12 -0.02 -0.02 -0.04 0.95 0.99 1dtkA13 GLY 57 H -0.01 0.04 0.01 -0.55 8.43 7.92 1dtkA13 GLY 57 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.62 1dtkA13 GLY 57 HA3 -0.02 0.13 0.26 -0.51 4.01 3.87