============================================================================= 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 2.348 -8.686 2.958 -99.200 -91.000 PHE 21 1.000 -3.881 5.148 5.624 -99.200 -91.000 TYR 22 0.840 2.876 3.250 -0.509 -99.200 -91.000 TYR 23 0.840 7.036 -0.111 5.934 -99.200 -91.000 TRP 25 1.040 12.085 -2.150 1.772 -99.200 -91.000 TRP6 25 1.020 11.597 -3.184 3.882 -99.200 -91.000 PHE 33 1.000 -1.802 3.277 -2.517 -99.200 -91.000 TYR 35 0.840 -5.458 -1.136 -5.819 -99.200 -91.000 PHE 45 1.000 -0.912 -3.185 5.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA4 ALA 1 H -0.04 0.00 0.09 -0.55 8.40 7.91 1dtkA4 ALA 1 HA -0.11 0.06 0.42 -0.75 4.34 3.96 1dtkA4 ALA 1 HB3 -0.03 -0.05 0.07 -0.04 1.41 1.37 1dtkA4 ALA 2 H -0.24 0.18 0.14 -0.55 8.40 7.93 1dtkA4 ALA 2 HA -0.26 0.18 0.79 -0.75 4.34 4.29 1dtkA4 ALA 2 HB3 -0.82 0.01 -0.05 -0.04 1.41 0.51 1dtkA4 LYS 3 H -0.26 0.22 0.15 -0.55 8.42 7.97 1dtkA4 LYS 3 HA -0.24 0.14 0.36 -0.75 4.32 3.82 1dtkA4 LYS 3 HB2 -0.10 0.05 0.18 -0.04 1.87 1.96 1dtkA4 LYS 3 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.79 1dtkA4 LYS 3 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.28 1dtkA4 LYS 3 HG3 -0.12 0.04 0.05 -0.04 1.46 1.39 1dtkA4 LYS 3 HD2 -0.04 0.02 0.03 -0.04 1.69 1.65 1dtkA4 LYS 3 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1dtkA4 LYS 3 HE2 -0.06 0.01 0.00 -0.04 2.99 2.91 1dtkA4 LYS 3 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1dtkA4 TYR 4 H -0.14 0.12 -0.04 -0.55 8.29 7.68 1dtkA4 TYR 4 HA -0.09 0.08 0.34 -0.75 4.56 4.14 1dtkA4 TYR 4 HB2 -0.04 -0.06 -0.00 -0.04 3.06 2.91 1dtkA4 TYR 4 HB3 -0.05 0.02 0.09 -0.04 2.98 3.00 1dtkA4 TYR 4 HD2 -0.00 -0.01 -0.25 -0.04 7.15 6.84 1dtkA4 TYR 4 HE2 0.10 0.03 -0.04 -0.04 6.85 6.90 1dtkA4 CYS 5 H -0.41 0.21 -0.77 -0.55 8.50 6.97 1dtkA4 CYS 5 HA 0.13 -0.00 0.39 -0.75 4.58 4.34 1dtkA4 CYS 5 HB2 -0.26 -0.10 0.08 -0.04 2.97 2.65 1dtkA4 CYS 5 HB3 -0.29 0.17 0.05 -0.04 2.97 2.87 1dtkA4 LYS 6 H -0.39 0.44 -0.31 -0.55 8.42 7.60 1dtkA4 LYS 6 HA -0.81 0.01 0.50 -0.75 4.32 3.28 1dtkA4 LYS 6 HB2 -0.48 0.05 0.07 -0.04 1.87 1.47 1dtkA4 LYS 6 HB3 -0.83 -0.07 0.09 -0.04 1.79 0.95 1dtkA4 LYS 6 HG2 -3.05 -0.03 -0.02 -0.04 1.46 -1.68 1dtkA4 LYS 6 HG3 -0.95 0.13 0.11 -0.04 1.46 0.71 1dtkA4 LYS 6 HD2 -0.93 -0.02 0.01 -0.04 1.69 0.70 1dtkA4 LYS 6 HD3 -0.83 -0.01 -0.00 -0.04 1.68 0.80 1dtkA4 LYS 6 HE2 -0.35 0.00 0.01 -0.04 2.99 2.61 1dtkA4 LYS 6 HE3 -0.23 -0.03 0.00 -0.04 2.99 2.70 1dtkA4 LEU 7 H 0.00 0.48 -0.28 -0.55 8.37 8.02 1dtkA4 LEU 7 HA 0.02 0.02 0.43 -0.75 4.35 4.05 1dtkA4 LEU 7 HB2 0.09 0.05 0.17 -0.04 1.64 1.91 1dtkA4 LEU 7 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1dtkA4 LEU 7 HG 0.00 -0.04 0.09 -0.04 1.64 1.64 1dtkA4 LEU 7 HD13 0.05 -0.04 0.10 -0.04 0.93 1.00 1dtkA4 LEU 7 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1dtkA4 PRO 8 HA 0.22 0.03 0.42 -0.51 4.44 4.60 1dtkA4 PRO 8 HB2 0.06 -0.00 0.14 -0.04 2.28 2.44 1dtkA4 PRO 8 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 1dtkA4 PRO 8 HG2 0.02 0.09 -0.09 -0.04 2.03 2.01 1dtkA4 PRO 8 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1dtkA4 PRO 8 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1dtkA4 PRO 8 HD3 0.05 0.18 0.24 -0.04 3.65 4.08 1dtkA4 LEU 9 H 0.07 0.05 0.13 -0.55 8.37 8.08 1dtkA4 LEU 9 HA -0.97 0.07 0.44 -0.75 4.35 3.13 1dtkA4 LEU 9 HB2 -0.28 0.01 0.10 -0.04 1.64 1.43 1dtkA4 LEU 9 HB3 -0.15 -0.01 0.12 -0.04 1.64 1.56 1dtkA4 LEU 9 HG -0.31 -0.06 -0.18 -0.04 1.64 1.05 1dtkA4 LEU 9 HD13 -1.52 -0.01 -0.08 -0.04 0.93 -0.72 1dtkA4 LEU 9 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 1dtkA4 ARG 10 H -0.48 0.20 -0.02 -0.55 8.46 7.61 1dtkA4 ARG 10 HA -0.03 0.10 0.75 -0.75 4.34 4.41 1dtkA4 ARG 10 HB2 -0.04 0.25 -0.42 -0.04 1.90 1.65 1dtkA4 ARG 10 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.67 1dtkA4 ARG 10 HG2 0.01 0.08 -0.35 -0.04 1.67 1.36 1dtkA4 ARG 10 HG3 0.06 -0.15 -0.22 -0.04 1.67 1.32 1dtkA4 ARG 10 HD2 0.02 -0.12 -0.04 -0.04 3.22 3.04 1dtkA4 ARG 10 HD3 -0.00 0.10 -0.07 -0.04 3.22 3.20 1dtkA4 ILE 11 H 0.01 0.21 0.01 -0.55 8.25 7.93 1dtkA4 ILE 11 HA 0.41 0.08 0.38 -0.75 4.18 4.30 1dtkA4 ILE 11 HB 0.05 0.00 0.11 -0.04 1.89 2.01 1dtkA4 ILE 11 HG12 -0.00 -0.02 0.00 -0.04 1.49 1.43 1dtkA4 ILE 11 HG13 0.06 0.06 0.03 -0.04 1.21 1.33 1dtkA4 ILE 11 HG23 0.08 0.07 0.10 -0.04 0.93 1.14 1dtkA4 ILE 11 HD13 0.13 0.03 -0.08 -0.04 0.88 0.93 1dtkA4 GLY 12 H 0.06 0.06 -0.09 -0.55 8.43 7.92 1dtkA4 GLY 12 HA2 0.05 0.09 0.33 -0.51 4.01 3.97 1dtkA4 GLY 12 HA3 0.05 -0.01 0.49 -0.51 4.01 4.03 1dtkA4 PRO 13 HA -0.02 0.19 0.30 -0.51 4.44 4.39 1dtkA4 PRO 13 HB2 -0.01 0.07 0.21 -0.04 2.28 2.51 1dtkA4 PRO 13 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1dtkA4 PRO 13 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 1dtkA4 PRO 13 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1dtkA4 PRO 13 HD2 0.01 -0.12 0.23 -0.04 3.68 3.75 1dtkA4 PRO 13 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1dtkA4 CYS 14 H -0.08 0.28 -0.46 -0.55 8.50 7.68 1dtkA4 CYS 14 HA -0.05 0.19 0.71 -0.75 4.58 4.67 1dtkA4 CYS 14 HB2 -0.16 -0.32 -0.12 -0.04 2.97 2.32 1dtkA4 CYS 14 HB3 -0.13 0.11 -0.27 -0.04 2.97 2.65 1dtkA4 LYS 15 H -0.06 0.15 -0.03 -0.55 8.42 7.93 1dtkA4 LYS 15 HA -0.04 0.20 0.67 -0.75 4.32 4.39 1dtkA4 LYS 15 HB2 -0.03 0.02 0.15 -0.04 1.87 1.98 1dtkA4 LYS 15 HB3 -0.03 0.03 -0.03 -0.04 1.79 1.71 1dtkA4 LYS 15 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1dtkA4 LYS 15 HG3 -0.03 0.02 0.06 -0.04 1.46 1.46 1dtkA4 LYS 15 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1dtkA4 LYS 15 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1dtkA4 LYS 15 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1dtkA4 LYS 15 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1dtkA4 ARG 16 H -0.07 0.37 -0.22 -0.55 8.46 7.98 1dtkA4 ARG 16 HA -0.05 0.09 0.57 -0.75 4.34 4.20 1dtkA4 ARG 16 HB2 -0.10 -0.23 -0.25 -0.04 1.90 1.28 1dtkA4 ARG 16 HB3 -0.10 0.30 0.00 -0.04 1.80 1.96 1dtkA4 ARG 16 HG2 -0.05 0.14 -0.09 -0.04 1.67 1.64 1dtkA4 ARG 16 HG3 -0.06 -0.05 -0.11 -0.04 1.67 1.42 1dtkA4 ARG 16 HD2 -0.05 0.02 0.00 -0.04 3.22 3.16 1dtkA4 ARG 16 HD3 -0.05 -0.06 0.10 -0.04 3.22 3.16 1dtkA4 LYS 17 H -0.07 0.22 0.11 -0.55 8.42 8.13 1dtkA4 LYS 17 HA -0.10 0.19 0.47 -0.75 4.32 4.13 1dtkA4 LYS 17 HB2 -0.04 -0.04 0.01 -0.04 1.87 1.75 1dtkA4 LYS 17 HB3 -0.05 -0.04 -0.06 -0.04 1.79 1.59 1dtkA4 LYS 17 HG2 -0.05 0.12 0.01 -0.04 1.46 1.50 1dtkA4 LYS 17 HG3 -0.04 -0.05 -0.46 -0.04 1.46 0.86 1dtkA4 LYS 17 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1dtkA4 LYS 17 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.51 1dtkA4 LYS 17 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1dtkA4 LYS 17 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1dtkA4 ILE 18 H -0.10 0.69 0.22 -0.55 8.25 8.51 1dtkA4 ILE 18 HA -0.05 0.14 0.75 -0.75 4.18 4.27 1dtkA4 ILE 18 HB 0.01 -0.03 0.02 -0.04 1.89 1.84 1dtkA4 ILE 18 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.37 1dtkA4 ILE 18 HG13 -0.04 0.14 -0.14 -0.04 1.21 1.14 1dtkA4 ILE 18 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 1dtkA4 ILE 18 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 1dtkA4 PRO 19 HA -0.21 0.15 0.61 -0.51 4.44 4.48 1dtkA4 PRO 19 HB2 -0.10 0.03 0.07 -0.04 2.28 2.24 1dtkA4 PRO 19 HB3 -0.09 -0.01 0.12 -0.04 2.02 2.00 1dtkA4 PRO 19 HG2 -0.02 0.03 0.16 -0.04 2.03 2.15 1dtkA4 PRO 19 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 1dtkA4 PRO 19 HD2 -0.04 0.11 0.25 -0.04 3.68 3.96 1dtkA4 PRO 19 HD3 -0.05 0.12 0.14 -0.04 3.65 3.82 1dtkA4 SER 20 H -0.38 0.77 0.54 -0.55 8.46 8.84 1dtkA4 SER 20 HA 0.04 0.12 0.58 -0.75 4.49 4.48 1dtkA4 SER 20 HB2 -0.48 -0.06 -0.08 -0.04 3.95 3.28 1dtkA4 SER 20 HB3 0.05 0.02 0.12 -0.04 3.93 4.08 1dtkA4 PHE 21 H 0.45 0.72 0.34 -0.55 8.34 9.30 1dtkA4 PHE 21 HA 0.45 0.22 0.93 -0.75 4.62 5.46 1dtkA4 PHE 21 HB2 0.27 -0.05 -0.26 -0.04 3.15 3.07 1dtkA4 PHE 21 HB3 0.21 0.03 -0.14 -0.04 3.06 3.12 1dtkA4 PHE 21 HD2 0.11 0.08 -0.56 -0.04 7.28 6.87 1dtkA4 PHE 21 HE2 0.06 0.12 -0.05 -0.04 7.38 7.46 1dtkA4 PHE 21 HZ 0.05 0.04 -0.01 -0.04 7.32 7.36 1dtkA4 TYR 22 H 0.56 0.75 0.35 -0.55 8.29 9.39 1dtkA4 TYR 22 HA 0.54 0.07 0.42 -0.75 4.56 4.83 1dtkA4 TYR 22 HB2 0.12 0.17 0.10 -0.04 3.06 3.41 1dtkA4 TYR 22 HB3 0.10 0.01 -0.14 -0.04 2.98 2.91 1dtkA4 TYR 22 HD2 0.05 0.15 -0.27 -0.04 7.15 7.04 1dtkA4 TYR 22 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.61 1dtkA4 TYR 23 H 0.44 0.26 0.07 -0.55 8.29 8.52 1dtkA4 TYR 23 HA -0.13 0.15 0.76 -0.75 4.56 4.58 1dtkA4 TYR 23 HB2 0.16 -0.08 -0.05 -0.04 3.06 3.04 1dtkA4 TYR 23 HB3 0.23 0.17 0.16 -0.04 2.98 3.49 1dtkA4 TYR 23 HD2 0.16 0.01 -0.33 -0.04 7.15 6.96 1dtkA4 TYR 23 HE2 -0.06 0.01 -0.20 -0.04 6.85 6.57 1dtkA4 LYS 24 H -0.54 0.73 0.23 -0.55 8.42 8.28 1dtkA4 LYS 24 HA 0.08 0.10 0.58 -0.75 4.32 4.33 1dtkA4 LYS 24 HB2 -0.44 0.06 0.06 -0.04 1.87 1.51 1dtkA4 LYS 24 HB3 -0.24 0.02 0.20 -0.04 1.79 1.73 1dtkA4 LYS 24 HG2 0.02 -0.20 -0.06 -0.04 1.46 1.17 1dtkA4 LYS 24 HG3 0.18 -0.00 0.04 -0.04 1.46 1.63 1dtkA4 LYS 24 HD2 0.09 0.05 0.00 -0.04 1.69 1.79 1dtkA4 LYS 24 HD3 -0.03 0.02 0.00 -0.04 1.68 1.64 1dtkA4 LYS 24 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1dtkA4 LYS 24 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 1dtkA4 TRP 25 H 0.42 0.51 0.17 -0.55 7.97 8.52 1dtkA4 TRP 25 HA 0.26 0.03 0.11 -0.75 4.62 4.27 1dtkA4 TRP 25 HB2 0.17 0.30 0.15 -0.04 3.23 3.80 1dtkA4 TRP 25 HB3 0.10 -0.01 0.09 -0.04 3.23 3.37 1dtkA4 TRP 25 HD1 0.05 -0.02 -0.11 -0.04 7.22 7.10 1dtkA4 TRP 25 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 1dtkA4 TRP 25 HE3 0.09 0.12 -0.24 -0.04 7.59 7.52 1dtkA4 TRP 25 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1dtkA4 TRP 25 HZ3 -0.21 -0.01 -0.10 -0.04 7.13 6.77 1dtkA4 TRP 25 HH2 -0.04 0.00 -0.05 -0.04 7.19 7.06 1dtkA4 LYS 26 H 0.19 0.07 -0.17 -0.55 8.42 7.96 1dtkA4 LYS 26 HA 0.00 0.09 0.40 -0.75 4.32 4.06 1dtkA4 LYS 26 HB2 0.11 -0.02 0.10 -0.04 1.87 2.01 1dtkA4 LYS 26 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 1dtkA4 LYS 26 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1dtkA4 LYS 26 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 1dtkA4 LYS 26 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 1dtkA4 LYS 26 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1dtkA4 LYS 26 HE2 0.05 -0.03 0.01 -0.04 2.99 2.99 1dtkA4 LYS 26 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1dtkA4 ALA 27 H -0.09 0.27 -0.30 -0.55 8.40 7.73 1dtkA4 ALA 27 HA -0.12 0.12 0.68 -0.75 4.34 4.27 1dtkA4 ALA 27 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.28 1dtkA4 LYS 28 H -0.26 0.26 -0.11 -0.55 8.42 7.75 1dtkA4 LYS 28 HA -0.32 -0.02 0.16 -0.75 4.32 3.39 1dtkA4 LYS 28 HB2 -0.26 0.10 0.01 -0.04 1.87 1.69 1dtkA4 LYS 28 HB3 -0.26 -0.08 0.13 -0.04 1.79 1.54 1dtkA4 LYS 28 HG2 -1.03 0.05 0.03 -0.04 1.46 0.47 1dtkA4 LYS 28 HG3 -0.44 0.07 -0.27 -0.04 1.46 0.78 1dtkA4 LYS 28 HD2 -0.32 -0.01 -0.06 -0.04 1.69 1.27 1dtkA4 LYS 28 HD3 -0.31 -0.05 -0.02 -0.04 1.68 1.26 1dtkA4 LYS 28 HE2 -0.86 0.03 -0.02 -0.04 2.99 2.10 1dtkA4 LYS 28 HE3 -0.30 -0.05 -0.02 -0.04 2.99 2.58 1dtkA4 GLN 29 H -0.72 0.22 -0.10 -0.55 8.47 7.32 1dtkA4 GLN 29 HA -0.60 0.11 0.64 -0.75 4.36 3.75 1dtkA4 GLN 29 HB2 -0.21 0.00 0.03 -0.04 2.15 1.93 1dtkA4 GLN 29 HB3 -0.23 0.16 -0.21 -0.04 2.02 1.70 1dtkA4 GLN 29 HG2 -0.24 0.05 -0.38 -0.04 2.40 1.78 1dtkA4 GLN 29 HG3 -0.25 -0.07 -0.23 -0.04 2.39 1.79 1dtkA4 GLN 29 HE21 -0.11 0.05 -0.06 -0.04 6.97 6.81 1dtkA4 GLN 29 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 1dtkA4 CYS 30 H -0.22 0.15 0.13 -0.55 8.50 8.01 1dtkA4 CYS 30 HA -0.12 0.19 0.71 -0.75 4.58 4.60 1dtkA4 CYS 30 HB2 -0.03 -0.01 0.11 -0.04 2.97 3.00 1dtkA4 CYS 30 HB3 0.03 -0.01 -0.03 -0.04 2.97 2.92 1dtkA4 LEU 31 H -0.06 0.76 0.45 -0.55 8.37 8.98 1dtkA4 LEU 31 HA 0.11 0.14 0.82 -0.75 4.35 4.67 1dtkA4 LEU 31 HB2 -0.16 -0.05 0.02 -0.04 1.64 1.41 1dtkA4 LEU 31 HB3 0.08 0.11 0.08 -0.04 1.64 1.86 1dtkA4 LEU 31 HG -0.26 -0.00 -0.39 -0.04 1.64 0.95 1dtkA4 LEU 31 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1dtkA4 LEU 31 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 1dtkA4 PRO 32 HA -0.52 0.18 0.81 -0.51 4.44 4.40 1dtkA4 PRO 32 HB2 -0.26 0.05 0.06 -0.04 2.28 2.10 1dtkA4 PRO 32 HB3 -0.67 -0.03 0.12 -0.04 2.02 1.40 1dtkA4 PRO 32 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1dtkA4 PRO 32 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1dtkA4 PRO 32 HD2 0.10 0.11 0.27 -0.04 3.68 4.12 1dtkA4 PRO 32 HD3 0.21 0.11 0.18 -0.04 3.65 4.11 1dtkA4 PHE 33 H -0.10 0.78 0.44 -0.55 8.34 8.91 1dtkA4 PHE 33 HA -0.02 0.05 0.27 -0.75 4.62 4.16 1dtkA4 PHE 33 HB2 -0.04 -0.05 0.13 -0.04 3.15 3.15 1dtkA4 PHE 33 HB3 0.08 0.16 -0.14 -0.04 3.06 3.12 1dtkA4 PHE 33 HD2 0.07 0.04 -0.35 -0.04 7.28 7.00 1dtkA4 PHE 33 HE2 0.10 0.05 -0.35 -0.04 7.38 7.14 1dtkA4 PHE 33 HZ -0.08 0.06 -0.16 -0.04 7.32 7.10 1dtkA4 ASP 34 H 0.11 0.21 0.11 -0.55 8.40 8.27 1dtkA4 ASP 34 HA -0.31 0.19 0.70 -0.75 4.63 4.46 1dtkA4 ASP 34 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 1dtkA4 ASP 34 HB3 -0.08 0.04 -0.11 -0.04 2.70 2.50 1dtkA4 TYR 35 H -0.33 0.77 0.23 -0.55 8.29 8.41 1dtkA4 TYR 35 HA 0.03 0.08 0.70 -0.75 4.56 4.62 1dtkA4 TYR 35 HB2 -0.40 -0.03 -0.03 -0.04 3.06 2.56 1dtkA4 TYR 35 HB3 -0.24 0.11 0.03 -0.04 2.98 2.84 1dtkA4 TYR 35 HD2 0.06 0.05 -0.04 -0.04 7.15 7.17 1dtkA4 TYR 35 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.65 1dtkA4 SER 36 H -0.48 0.64 0.31 -0.55 8.46 8.38 1dtkA4 SER 36 HA -0.24 0.24 0.26 -0.75 4.49 4.00 1dtkA4 SER 36 HB2 -0.18 -0.10 -0.07 -0.04 3.95 3.56 1dtkA4 SER 36 HB3 -0.15 0.18 0.07 -0.04 3.93 3.99 1dtkA4 GLY 37 H -1.12 0.07 0.06 -0.55 8.43 6.89 1dtkA4 GLY 37 HA2 -0.26 0.07 0.25 -0.51 4.01 3.56 1dtkA4 GLY 37 HA3 -0.21 0.12 0.46 -0.51 4.01 3.87 1dtkA4 CYS 38 H -0.27 -0.11 -0.04 -0.55 8.50 7.53 1dtkA4 CYS 38 HA -0.01 0.24 0.58 -0.75 4.58 4.63 1dtkA4 CYS 38 HB2 -0.06 -0.13 -0.07 -0.04 2.97 2.67 1dtkA4 CYS 38 HB3 -0.01 -0.05 0.11 -0.04 2.97 2.99 1dtkA4 GLY 39 H 0.03 0.07 0.10 -0.55 8.43 8.08 1dtkA4 GLY 39 HA2 0.05 0.05 0.22 -0.51 4.01 3.82 1dtkA4 GLY 39 HA3 0.06 -0.01 0.36 -0.51 4.01 3.91 1dtkA4 GLY 40 H 0.22 -0.15 -0.15 -0.55 8.43 7.80 1dtkA4 GLY 40 HA2 0.22 0.19 0.19 -0.51 4.01 4.10 1dtkA4 GLY 40 HA3 0.06 0.10 0.39 -0.51 4.01 4.05 1dtkA4 ASN 41 H -0.13 0.27 0.14 -0.55 8.53 8.27 1dtkA4 ASN 41 HA -0.05 0.15 0.26 -0.75 4.76 4.37 1dtkA4 ASN 41 HB2 -0.03 -0.14 0.20 -0.04 2.88 2.87 1dtkA4 ASN 41 HB3 -0.01 0.16 0.04 -0.04 2.79 2.94 1dtkA4 ASN 41 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.84 1dtkA4 ASN 41 HD22 0.01 0.35 -0.13 -0.04 7.74 7.93 1dtkA4 ALA 42 H -0.11 0.16 0.13 -0.55 8.40 8.03 1dtkA4 ALA 42 HA -0.33 0.18 0.53 -0.75 4.34 3.97 1dtkA4 ALA 42 HB3 -0.55 0.00 0.11 -0.04 1.41 0.92 1dtkA4 ASN 43 H -0.07 0.06 -0.44 -0.55 8.53 7.52 1dtkA4 ASN 43 HA 0.08 0.08 0.49 -0.75 4.76 4.65 1dtkA4 ASN 43 HB2 0.19 0.12 0.07 -0.04 2.88 3.22 1dtkA4 ASN 43 HB3 0.16 0.04 0.12 -0.04 2.79 3.06 1dtkA4 ASN 43 HD21 0.30 0.54 0.16 -0.04 7.03 7.98 1dtkA4 ASN 43 HD22 0.42 0.31 0.30 -0.04 7.74 8.73 1dtkA4 ARG 44 H -0.64 0.50 -0.24 -0.55 8.46 7.53 1dtkA4 ARG 44 HA 0.13 0.27 0.81 -0.75 4.34 4.80 1dtkA4 ARG 44 HB2 -0.14 -0.00 -0.35 -0.04 1.90 1.37 1dtkA4 ARG 44 HB3 -0.27 0.03 -0.03 -0.04 1.80 1.49 1dtkA4 ARG 44 HG2 -0.12 -0.03 -0.20 -0.04 1.67 1.29 1dtkA4 ARG 44 HG3 0.12 0.03 0.00 -0.04 1.67 1.78 1dtkA4 ARG 44 HD2 -0.50 -0.01 -0.10 -0.04 3.22 2.57 1dtkA4 ARG 44 HD3 -0.47 -0.02 -0.07 -0.04 3.22 2.62 1dtkA4 PHE 45 H 0.36 0.79 0.32 -0.55 8.34 9.26 1dtkA4 PHE 45 HA 0.09 0.12 0.78 -0.75 4.62 4.86 1dtkA4 PHE 45 HB2 0.20 0.04 -0.04 -0.04 3.15 3.31 1dtkA4 PHE 45 HB3 0.09 -0.16 0.05 -0.04 3.06 3.00 1dtkA4 PHE 45 HD2 0.16 0.04 -0.24 -0.04 7.28 7.20 1dtkA4 PHE 45 HE2 0.19 0.01 -0.13 -0.04 7.38 7.41 1dtkA4 PHE 45 HZ 0.28 0.01 -0.08 -0.04 7.32 7.49 1dtkA4 LYS 46 H 0.20 0.17 0.18 -0.55 8.42 8.42 1dtkA4 LYS 46 HA 0.21 0.20 0.68 -0.75 4.32 4.66 1dtkA4 LYS 46 HB2 0.11 -0.04 0.11 -0.04 1.87 2.00 1dtkA4 LYS 46 HB3 0.11 0.04 0.13 -0.04 1.79 2.03 1dtkA4 LYS 46 HG2 0.07 0.10 0.04 -0.04 1.46 1.63 1dtkA4 LYS 46 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 1dtkA4 LYS 46 HD2 0.05 -0.03 0.03 -0.04 1.69 1.71 1dtkA4 LYS 46 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1dtkA4 LYS 46 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1dtkA4 LYS 46 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1dtkA4 THR 47 H 0.18 0.05 -0.18 -0.55 8.28 7.78 1dtkA4 THR 47 HA -0.30 0.27 0.77 -0.75 4.39 4.37 1dtkA4 THR 47 HB -0.18 -0.03 0.09 -0.04 4.32 4.17 1dtkA4 THR 47 HG23 0.03 0.07 -0.19 -0.04 1.22 1.09 1dtkA4 ILE 48 H -1.28 0.27 0.09 -0.55 8.25 6.77 1dtkA4 ILE 48 HA -0.49 0.11 0.48 -0.75 4.18 3.53 1dtkA4 ILE 48 HB -0.80 0.07 0.06 -0.04 1.89 1.19 1dtkA4 ILE 48 HG12 -0.08 0.07 -0.04 -0.04 1.49 1.40 1dtkA4 ILE 48 HG13 -0.14 -0.07 -0.04 -0.04 1.21 0.93 1dtkA4 ILE 48 HG23 -0.22 -0.00 -0.08 -0.04 0.93 0.59 1dtkA4 ILE 48 HD13 0.12 0.06 -0.17 -0.04 0.88 0.84 1dtkA4 GLU 49 H -0.26 0.10 -0.18 -0.55 8.60 7.71 1dtkA4 GLU 49 HA -0.13 0.13 0.39 -0.75 4.29 3.93 1dtkA4 GLU 49 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.98 1dtkA4 GLU 49 HB3 -0.07 0.10 -0.01 -0.04 1.99 1.97 1dtkA4 GLU 49 HG2 -0.09 0.05 -0.03 -0.04 2.34 2.23 1dtkA4 GLU 49 HG3 -0.12 -0.06 0.02 -0.04 2.34 2.14 1dtkA4 GLU 50 H -0.12 0.01 -0.30 -0.55 8.60 7.64 1dtkA4 GLU 50 HA -0.05 0.13 0.34 -0.75 4.29 3.95 1dtkA4 GLU 50 HB2 0.08 -0.07 0.13 -0.04 2.09 2.19 1dtkA4 GLU 50 HB3 0.23 0.09 0.01 -0.04 1.99 2.29 1dtkA4 GLU 50 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 1dtkA4 GLU 50 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1dtkA4 CYS 51 H -0.36 0.36 -0.30 -0.55 8.50 7.65 1dtkA4 CYS 51 HA -2.00 0.05 0.30 -0.75 4.58 2.18 1dtkA4 CYS 51 HB2 -0.35 0.00 -0.11 -0.04 2.97 2.48 1dtkA4 CYS 51 HB3 -0.21 0.07 0.06 -0.04 2.97 2.84 1dtkA4 ARG 52 H -0.21 0.71 -0.10 -0.55 8.46 8.31 1dtkA4 ARG 52 HA -0.03 -0.04 0.32 -0.75 4.34 3.83 1dtkA4 ARG 52 HB2 -0.09 0.05 0.11 -0.04 1.90 1.93 1dtkA4 ARG 52 HB3 -0.09 0.04 0.11 -0.04 1.80 1.82 1dtkA4 ARG 52 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.45 1dtkA4 ARG 52 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 1dtkA4 ARG 52 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.09 1dtkA4 ARG 52 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1dtkA4 ARG 53 H -0.13 0.65 -0.21 -0.55 8.46 8.22 1dtkA4 ARG 53 HA -0.05 -0.01 0.19 -0.75 4.34 3.72 1dtkA4 ARG 53 HB2 -0.06 0.05 0.08 -0.04 1.90 1.92 1dtkA4 ARG 53 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.67 1dtkA4 ARG 53 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.54 1dtkA4 ARG 53 HG3 -0.04 -0.12 -0.13 -0.04 1.67 1.33 1dtkA4 ARG 53 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.04 1dtkA4 ARG 53 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1dtkA4 THR 54 H -0.16 0.39 -0.33 -0.55 8.28 7.62 1dtkA4 THR 54 HA 0.01 0.04 0.48 -0.75 4.39 4.16 1dtkA4 THR 54 HB -0.13 0.01 0.12 -0.04 4.32 4.27 1dtkA4 THR 54 HG23 0.28 -0.04 -0.13 -0.04 1.22 1.30 1dtkA4 CYS 55 H -0.14 0.55 0.03 -0.55 8.50 8.40 1dtkA4 CYS 55 HA -0.16 -0.06 0.52 -0.75 4.58 4.12 1dtkA4 CYS 55 HB2 -0.26 -0.07 0.03 -0.04 2.97 2.64 1dtkA4 CYS 55 HB3 -0.33 -0.02 0.02 -0.04 2.97 2.59 1dtkA4 VAL 56 H -0.04 0.34 0.10 -0.55 8.24 8.09 1dtkA4 VAL 56 HA -0.00 0.07 0.59 -0.75 4.13 4.03 1dtkA4 VAL 56 HB -0.00 0.08 0.12 -0.04 2.12 2.27 1dtkA4 VAL 56 HG13 0.01 -0.03 0.09 -0.04 0.97 1.00 1dtkA4 VAL 56 HG23 0.13 -0.01 0.02 -0.04 0.95 1.05 1dtkA4 GLY 57 H -0.01 -0.00 0.01 -0.55 8.43 7.88 1dtkA4 GLY 57 HA2 -0.02 0.29 0.33 -0.51 4.01 4.10 1dtkA4 GLY 57 HA3 -0.01 0.03 0.18 -0.51 4.01 3.69