============================================================================= 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 2.304 -8.335 2.909 -99.200 -91.000 PHE 21 1.000 -3.947 5.103 5.176 -99.200 -91.000 TYR 22 0.840 2.902 2.742 -0.765 -99.200 -91.000 TYR 23 0.840 6.922 -0.285 5.805 -99.200 -91.000 TRP 25 1.040 12.225 -2.363 2.327 -99.200 -91.000 TRP6 25 1.020 11.835 -3.815 4.195 -99.200 -91.000 PHE 33 1.000 -2.094 3.297 -2.106 -99.200 -91.000 TYR 35 0.840 -5.518 -1.215 -5.603 -99.200 -91.000 PHE 45 1.000 -1.159 -3.293 5.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA19 ALA 1 H -0.02 0.00 0.14 -0.55 8.40 7.97 1dtkA19 ALA 1 HA -0.08 0.14 0.34 -0.75 4.34 3.99 1dtkA19 ALA 1 HB3 0.11 -0.03 0.05 -0.04 1.41 1.50 1dtkA19 ALA 2 H -0.15 0.09 0.09 -0.55 8.40 7.88 1dtkA19 ALA 2 HA -0.28 0.22 0.79 -0.75 4.34 4.32 1dtkA19 ALA 2 HB3 -0.83 -0.02 -0.01 -0.04 1.41 0.51 1dtkA19 LYS 3 H -0.38 0.19 0.16 -0.55 8.42 7.84 1dtkA19 LYS 3 HA -0.24 0.19 0.48 -0.75 4.32 4.00 1dtkA19 LYS 3 HB2 -0.11 -0.01 0.21 -0.04 1.87 1.92 1dtkA19 LYS 3 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 1dtkA19 LYS 3 HG2 -0.07 0.01 0.03 -0.04 1.46 1.40 1dtkA19 LYS 3 HG3 -0.13 0.04 0.05 -0.04 1.46 1.37 1dtkA19 LYS 3 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 1dtkA19 LYS 3 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 1dtkA19 LYS 3 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 1dtkA19 LYS 3 HE3 -0.13 -0.00 -0.13 -0.04 2.99 2.69 1dtkA19 TYR 4 H -0.29 0.11 0.04 -0.55 8.29 7.61 1dtkA19 TYR 4 HA -0.03 0.10 0.29 -0.75 4.56 4.17 1dtkA19 TYR 4 HB2 0.02 -0.05 -0.13 -0.04 3.06 2.85 1dtkA19 TYR 4 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.02 1dtkA19 TYR 4 HD2 0.07 -0.03 -0.21 -0.04 7.15 6.93 1dtkA19 TYR 4 HE2 0.19 -0.00 0.01 -0.04 6.85 7.01 1dtkA19 CYS 5 H -0.37 0.03 -1.05 -0.55 8.50 6.56 1dtkA19 CYS 5 HA 0.29 0.03 0.44 -0.75 4.58 4.59 1dtkA19 CYS 5 HB2 -0.20 -0.17 0.06 -0.04 2.97 2.62 1dtkA19 CYS 5 HB3 0.06 0.16 -0.01 -0.04 2.97 3.13 1dtkA19 LYS 6 H -0.20 0.51 -0.30 -0.55 8.42 7.87 1dtkA19 LYS 6 HA -0.25 -0.00 0.48 -0.75 4.32 3.80 1dtkA19 LYS 6 HB2 -0.46 0.21 0.14 -0.04 1.87 1.71 1dtkA19 LYS 6 HB3 -0.49 -0.06 0.08 -0.04 1.79 1.28 1dtkA19 LYS 6 HG2 -2.57 -0.02 0.03 -0.04 1.46 -1.15 1dtkA19 LYS 6 HG3 -2.30 -0.02 -0.02 -0.04 1.46 -0.93 1dtkA19 LYS 6 HD2 -0.62 -0.02 0.03 -0.04 1.69 1.03 1dtkA19 LYS 6 HD3 -1.02 -0.02 0.00 -0.04 1.68 0.60 1dtkA19 LYS 6 HE2 -0.86 -0.01 -0.02 -0.04 2.99 2.05 1dtkA19 LYS 6 HE3 -0.89 0.09 0.03 -0.04 2.99 2.17 1dtkA19 LEU 7 H 0.12 0.49 -0.51 -0.55 8.37 7.93 1dtkA19 LEU 7 HA 0.04 0.05 0.47 -0.75 4.35 4.16 1dtkA19 LEU 7 HB2 0.16 0.07 0.15 -0.04 1.64 1.98 1dtkA19 LEU 7 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 1dtkA19 LEU 7 HG 0.07 -0.06 0.03 -0.04 1.64 1.64 1dtkA19 LEU 7 HD13 0.09 -0.05 0.04 -0.04 0.93 0.97 1dtkA19 LEU 7 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1dtkA19 PRO 8 HA 0.22 0.01 0.43 -0.51 4.44 4.60 1dtkA19 PRO 8 HB2 0.03 0.03 0.08 -0.04 2.28 2.37 1dtkA19 PRO 8 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 1dtkA19 PRO 8 HG2 0.01 0.05 -0.06 -0.04 2.03 1.99 1dtkA19 PRO 8 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1dtkA19 PRO 8 HD2 0.03 0.04 0.16 -0.04 3.68 3.86 1dtkA19 PRO 8 HD3 0.04 0.26 0.28 -0.04 3.65 4.19 1dtkA19 LEU 9 H 0.00 0.08 0.10 -0.55 8.37 8.00 1dtkA19 LEU 9 HA -1.30 0.05 0.33 -0.75 4.35 2.68 1dtkA19 LEU 9 HB2 -0.31 0.00 0.10 -0.04 1.64 1.39 1dtkA19 LEU 9 HB3 -0.18 -0.00 0.17 -0.04 1.64 1.58 1dtkA19 LEU 9 HG -0.28 -0.06 -0.16 -0.04 1.64 1.10 1dtkA19 LEU 9 HD13 -1.16 0.01 -0.16 -0.04 0.93 -0.43 1dtkA19 LEU 9 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.76 1dtkA19 ARG 10 H -0.49 0.24 0.11 -0.55 8.46 7.76 1dtkA19 ARG 10 HA -0.09 0.14 0.85 -0.75 4.34 4.48 1dtkA19 ARG 10 HB2 -0.07 0.08 -0.17 -0.04 1.90 1.70 1dtkA19 ARG 10 HB3 -0.09 -0.07 0.10 -0.04 1.80 1.70 1dtkA19 ARG 10 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1dtkA19 ARG 10 HG3 0.05 0.06 -0.00 -0.04 1.67 1.74 1dtkA19 ARG 10 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1dtkA19 ARG 10 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1dtkA19 ILE 11 H -0.05 0.19 -0.05 -0.55 8.25 7.79 1dtkA19 ILE 11 HA 0.41 0.02 0.61 -0.75 4.18 4.47 1dtkA19 ILE 11 HB 0.05 0.01 0.14 -0.04 1.89 2.05 1dtkA19 ILE 11 HG12 0.24 0.18 0.07 -0.04 1.49 1.93 1dtkA19 ILE 11 HG13 0.09 -0.11 -0.09 -0.04 1.21 1.06 1dtkA19 ILE 11 HG23 0.10 0.01 -0.03 -0.04 0.93 0.97 1dtkA19 ILE 11 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.81 1dtkA19 GLY 12 H 0.05 0.05 0.05 -0.55 8.43 8.04 1dtkA19 GLY 12 HA2 0.05 0.27 0.37 -0.51 4.01 4.19 1dtkA19 GLY 12 HA3 0.01 0.18 0.84 -0.51 4.01 4.53 1dtkA19 PRO 13 HA -0.01 0.15 0.65 -0.51 4.44 4.73 1dtkA19 PRO 13 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 1dtkA19 PRO 13 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1dtkA19 PRO 13 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 1dtkA19 PRO 13 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1dtkA19 PRO 13 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 1dtkA19 PRO 13 HD3 0.01 0.18 0.25 -0.04 3.65 4.06 1dtkA19 CYS 14 H -0.04 0.05 -0.29 -0.55 8.50 7.67 1dtkA19 CYS 14 HA -0.04 0.13 0.54 -0.75 4.58 4.45 1dtkA19 CYS 14 HB2 -0.11 -0.03 0.08 -0.04 2.97 2.87 1dtkA19 CYS 14 HB3 -0.10 -0.03 -0.03 -0.04 2.97 2.77 1dtkA19 LYS 15 H -0.05 0.10 -0.00 -0.55 8.42 7.92 1dtkA19 LYS 15 HA -0.03 0.25 0.70 -0.75 4.32 4.48 1dtkA19 LYS 15 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.87 1dtkA19 LYS 15 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 1dtkA19 LYS 15 HG2 -0.02 0.08 -0.13 -0.04 1.46 1.36 1dtkA19 LYS 15 HG3 -0.02 -0.01 -0.34 -0.04 1.46 1.05 1dtkA19 LYS 15 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 1dtkA19 LYS 15 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 1dtkA19 LYS 15 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1dtkA19 LYS 15 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dtkA19 ARG 16 H -0.07 0.15 -0.21 -0.55 8.46 7.78 1dtkA19 ARG 16 HA -0.05 0.16 0.75 -0.75 4.34 4.45 1dtkA19 ARG 16 HB2 -0.14 -0.24 -0.03 -0.04 1.90 1.46 1dtkA19 ARG 16 HB3 -0.11 0.23 0.09 -0.04 1.80 1.97 1dtkA19 ARG 16 HG2 -0.06 -0.01 -0.14 -0.04 1.67 1.42 1dtkA19 ARG 16 HG3 -0.09 -0.06 -0.11 -0.04 1.67 1.38 1dtkA19 ARG 16 HD2 -0.05 0.02 0.04 -0.04 3.22 3.19 1dtkA19 ARG 16 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 1dtkA19 LYS 17 H -0.05 0.19 0.06 -0.55 8.42 8.06 1dtkA19 LYS 17 HA -0.04 0.13 0.56 -0.75 4.32 4.22 1dtkA19 LYS 17 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 1dtkA19 LYS 17 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.71 1dtkA19 LYS 17 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 1dtkA19 LYS 17 HG3 -0.02 0.15 0.03 -0.04 1.46 1.58 1dtkA19 LYS 17 HD2 -0.02 -0.06 -0.36 -0.04 1.69 1.21 1dtkA19 LYS 17 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 1dtkA19 LYS 17 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1dtkA19 LYS 17 HE3 -0.02 0.17 -0.25 -0.04 2.99 2.85 1dtkA19 ILE 18 H -0.05 0.55 0.14 -0.55 8.25 8.34 1dtkA19 ILE 18 HA -0.03 0.16 0.82 -0.75 4.18 4.38 1dtkA19 ILE 18 HB 0.05 -0.08 -0.04 -0.04 1.89 1.77 1dtkA19 ILE 18 HG12 -0.03 0.06 -0.16 -0.04 1.49 1.32 1dtkA19 ILE 18 HG13 -0.07 0.07 -0.32 -0.04 1.21 0.86 1dtkA19 ILE 18 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 1dtkA19 ILE 18 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1dtkA19 PRO 19 HA -0.19 0.13 0.47 -0.51 4.44 4.34 1dtkA19 PRO 19 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 1dtkA19 PRO 19 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1dtkA19 PRO 19 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 1dtkA19 PRO 19 HG3 -0.00 0.03 0.11 -0.04 2.03 2.12 1dtkA19 PRO 19 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1dtkA19 PRO 19 HD3 -0.03 0.16 0.16 -0.04 3.65 3.90 1dtkA19 SER 20 H -0.52 0.72 0.54 -0.55 8.46 8.65 1dtkA19 SER 20 HA 0.08 0.15 0.69 -0.75 4.49 4.66 1dtkA19 SER 20 HB2 -0.72 -0.04 -0.06 -0.04 3.95 3.09 1dtkA19 SER 20 HB3 0.01 -0.06 0.14 -0.04 3.93 3.99 1dtkA19 PHE 21 H 0.42 0.58 0.34 -0.55 8.34 9.13 1dtkA19 PHE 21 HA 0.46 0.24 0.79 -0.75 4.62 5.36 1dtkA19 PHE 21 HB2 0.26 -0.02 -0.20 -0.04 3.15 3.14 1dtkA19 PHE 21 HB3 0.19 -0.03 -0.24 -0.04 3.06 2.94 1dtkA19 PHE 21 HD2 0.09 0.06 -0.44 -0.04 7.28 6.96 1dtkA19 PHE 21 HE2 0.04 0.08 -0.11 -0.04 7.38 7.34 1dtkA19 PHE 21 HZ 0.04 0.04 -0.04 -0.04 7.32 7.31 1dtkA19 TYR 22 H 0.46 0.57 0.26 -0.55 8.29 9.02 1dtkA19 TYR 22 HA 0.50 0.06 0.52 -0.75 4.56 4.88 1dtkA19 TYR 22 HB2 0.07 0.15 0.08 -0.04 3.06 3.32 1dtkA19 TYR 22 HB3 -0.08 0.01 -0.12 -0.04 2.98 2.75 1dtkA19 TYR 22 HD2 -0.10 0.20 -0.19 -0.04 7.15 7.01 1dtkA19 TYR 22 HE2 -0.07 -0.02 -0.16 -0.04 6.85 6.56 1dtkA19 TYR 23 H 0.41 0.21 0.07 -0.55 8.29 8.43 1dtkA19 TYR 23 HA -0.17 0.09 0.63 -0.75 4.56 4.35 1dtkA19 TYR 23 HB2 0.07 -0.07 -0.01 -0.04 3.06 3.01 1dtkA19 TYR 23 HB3 0.19 0.14 0.20 -0.04 2.98 3.48 1dtkA19 TYR 23 HD2 0.11 0.06 -0.26 -0.04 7.15 7.02 1dtkA19 TYR 23 HE2 -0.10 0.03 -0.19 -0.04 6.85 6.55 1dtkA19 LYS 24 H -0.62 0.66 0.31 -0.55 8.42 8.21 1dtkA19 LYS 24 HA 0.11 0.16 0.69 -0.75 4.32 4.53 1dtkA19 LYS 24 HB2 -0.33 0.07 0.11 -0.04 1.87 1.67 1dtkA19 LYS 24 HB3 -0.26 0.02 0.25 -0.04 1.79 1.76 1dtkA19 LYS 24 HG2 -0.01 -0.21 -0.01 -0.04 1.46 1.20 1dtkA19 LYS 24 HG3 0.15 -0.00 0.05 -0.04 1.46 1.61 1dtkA19 LYS 24 HD2 0.18 -0.01 0.02 -0.04 1.69 1.85 1dtkA19 LYS 24 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 1dtkA19 LYS 24 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1dtkA19 LYS 24 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.97 1dtkA19 TRP 25 H 0.42 0.68 0.04 -0.55 7.97 8.56 1dtkA19 TRP 25 HA 0.15 -0.01 0.33 -0.75 4.62 4.34 1dtkA19 TRP 25 HB2 0.25 0.30 0.07 -0.04 3.23 3.80 1dtkA19 TRP 25 HB3 0.11 0.06 0.01 -0.04 3.23 3.37 1dtkA19 TRP 25 HD1 0.05 0.00 -0.24 -0.04 7.22 6.99 1dtkA19 TRP 25 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1dtkA19 TRP 25 HE3 0.07 0.03 -0.29 -0.04 7.59 7.35 1dtkA19 TRP 25 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.38 1dtkA19 TRP 25 HZ3 -0.11 -0.03 -0.06 -0.04 7.13 6.89 1dtkA19 TRP 25 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.09 1dtkA19 LYS 26 H 0.21 0.05 -0.41 -0.55 8.42 7.72 1dtkA19 LYS 26 HA 0.14 0.10 0.42 -0.75 4.32 4.23 1dtkA19 LYS 26 HB2 0.13 -0.05 0.06 -0.04 1.87 1.97 1dtkA19 LYS 26 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 1dtkA19 LYS 26 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 1dtkA19 LYS 26 HG3 0.06 0.04 0.08 -0.04 1.46 1.60 1dtkA19 LYS 26 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 1dtkA19 LYS 26 HD3 0.15 0.01 -0.00 -0.04 1.68 1.80 1dtkA19 LYS 26 HE2 0.10 -0.04 0.03 -0.04 2.99 3.03 1dtkA19 LYS 26 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1dtkA19 ALA 27 H -0.09 0.34 -0.31 -0.55 8.40 7.80 1dtkA19 ALA 27 HA -0.09 0.14 0.72 -0.75 4.34 4.36 1dtkA19 ALA 27 HB3 -0.12 -0.03 -0.01 -0.04 1.41 1.21 1dtkA19 LYS 28 H -0.30 0.48 0.17 -0.55 8.42 8.22 1dtkA19 LYS 28 HA -0.46 -0.03 0.21 -0.75 4.32 3.28 1dtkA19 LYS 28 HB2 -0.22 0.08 0.32 -0.04 1.87 2.01 1dtkA19 LYS 28 HB3 -0.29 -0.07 0.12 -0.04 1.79 1.51 1dtkA19 LYS 28 HG2 -0.44 0.23 -0.27 -0.04 1.46 0.94 1dtkA19 LYS 28 HG3 -0.25 0.11 -0.46 -0.04 1.46 0.83 1dtkA19 LYS 28 HD2 -0.42 -0.06 -0.02 -0.04 1.69 1.15 1dtkA19 LYS 28 HD3 -0.90 -0.00 -0.03 -0.04 1.68 0.71 1dtkA19 LYS 28 HE2 -0.18 -0.01 -0.05 -0.04 2.99 2.71 1dtkA19 LYS 28 HE3 -0.21 -0.06 -0.03 -0.04 2.99 2.65 1dtkA19 GLN 29 H -0.84 0.26 0.05 -0.55 8.47 7.40 1dtkA19 GLN 29 HA -0.36 0.08 0.42 -0.75 4.36 3.75 1dtkA19 GLN 29 HB2 -0.22 -0.02 -0.30 -0.04 2.15 1.57 1dtkA19 GLN 29 HB3 -0.17 0.07 -0.05 -0.04 2.02 1.84 1dtkA19 GLN 29 HG2 -0.09 -0.04 0.18 -0.04 2.40 2.40 1dtkA19 GLN 29 HG3 -0.13 0.16 -0.10 -0.04 2.39 2.28 1dtkA19 GLN 29 HE21 -0.09 0.01 -0.09 -0.04 6.97 6.76 1dtkA19 GLN 29 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.55 1dtkA19 CYS 30 H -0.11 0.16 0.11 -0.55 8.50 8.12 1dtkA19 CYS 30 HA -0.14 0.19 0.67 -0.75 4.58 4.54 1dtkA19 CYS 30 HB2 0.03 0.00 0.10 -0.04 2.97 3.06 1dtkA19 CYS 30 HB3 0.11 -0.02 -0.10 -0.04 2.97 2.92 1dtkA19 LEU 31 H -0.20 0.70 0.38 -0.55 8.37 8.71 1dtkA19 LEU 31 HA 0.04 0.18 0.92 -0.75 4.35 4.75 1dtkA19 LEU 31 HB2 -0.13 -0.04 0.09 -0.04 1.64 1.52 1dtkA19 LEU 31 HB3 0.04 0.09 0.07 -0.04 1.64 1.80 1dtkA19 LEU 31 HG -0.25 -0.03 -0.34 -0.04 1.64 0.98 1dtkA19 LEU 31 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1dtkA19 LEU 31 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 1dtkA19 PRO 32 HA -0.78 0.15 0.73 -0.51 4.44 4.03 1dtkA19 PRO 32 HB2 -0.30 0.05 -0.00 -0.04 2.28 1.99 1dtkA19 PRO 32 HB3 -1.06 -0.02 0.10 -0.04 2.02 1.00 1dtkA19 PRO 32 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1dtkA19 PRO 32 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 1dtkA19 PRO 32 HD2 0.04 0.11 0.26 -0.04 3.68 4.05 1dtkA19 PRO 32 HD3 0.14 0.13 0.18 -0.04 3.65 4.06 1dtkA19 PHE 33 H -0.37 0.75 0.45 -0.55 8.34 8.62 1dtkA19 PHE 33 HA -0.05 0.07 0.43 -0.75 4.62 4.32 1dtkA19 PHE 33 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 1dtkA19 PHE 33 HB3 0.07 0.15 -0.29 -0.04 3.06 2.95 1dtkA19 PHE 33 HD2 0.07 0.10 -0.29 -0.04 7.28 7.12 1dtkA19 PHE 33 HE2 0.16 -0.05 -0.46 -0.04 7.38 7.00 1dtkA19 PHE 33 HZ -0.09 0.02 -0.15 -0.04 7.32 7.05 1dtkA19 ASP 34 H 0.11 0.21 0.09 -0.55 8.40 8.27 1dtkA19 ASP 34 HA -0.25 0.17 0.72 -0.75 4.63 4.52 1dtkA19 ASP 34 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 1dtkA19 ASP 34 HB3 -0.02 0.08 0.03 -0.04 2.70 2.75 1dtkA19 TYR 35 H -0.22 0.75 0.25 -0.55 8.29 8.52 1dtkA19 TYR 35 HA 0.20 0.11 0.74 -0.75 4.56 4.86 1dtkA19 TYR 35 HB2 -0.07 -0.02 0.01 -0.04 3.06 2.93 1dtkA19 TYR 35 HB3 -0.10 0.07 -0.04 -0.04 2.98 2.88 1dtkA19 TYR 35 HD2 0.10 0.06 0.01 -0.04 7.15 7.29 1dtkA19 TYR 35 HE2 0.02 0.10 -0.16 -0.04 6.85 6.77 1dtkA19 SER 36 H -0.32 0.55 0.20 -0.55 8.46 8.35 1dtkA19 SER 36 HA -0.19 0.10 0.49 -0.75 4.49 4.13 1dtkA19 SER 36 HB2 -0.18 -0.21 -0.13 -0.04 3.95 3.39 1dtkA19 SER 36 HB3 -0.13 0.24 -0.11 -0.04 3.93 3.89 1dtkA19 GLY 37 H -1.24 0.16 0.13 -0.55 8.43 6.93 1dtkA19 GLY 37 HA2 -0.37 0.05 0.33 -0.51 4.01 3.51 1dtkA19 GLY 37 HA3 -0.26 0.13 0.29 -0.51 4.01 3.65 1dtkA19 CYS 38 H -0.31 0.10 0.16 -0.55 8.50 7.90 1dtkA19 CYS 38 HA 0.01 0.16 0.85 -0.75 4.58 4.85 1dtkA19 CYS 38 HB2 -0.04 0.02 -0.06 -0.04 2.97 2.85 1dtkA19 CYS 38 HB3 -0.02 0.07 0.03 -0.04 2.97 3.00 1dtkA19 GLY 39 H 0.04 0.16 0.14 -0.55 8.43 8.23 1dtkA19 GLY 39 HA2 0.04 0.07 0.36 -0.51 4.01 3.97 1dtkA19 GLY 39 HA3 0.03 0.03 0.51 -0.51 4.01 4.08 1dtkA19 GLY 40 H 0.16 -0.03 -0.18 -0.55 8.43 7.82 1dtkA19 GLY 40 HA2 0.18 0.30 0.55 -0.51 4.01 4.53 1dtkA19 GLY 40 HA3 0.15 -0.01 0.25 -0.51 4.01 3.89 1dtkA19 ASN 41 H -0.10 0.34 0.15 -0.55 8.53 8.37 1dtkA19 ASN 41 HA -0.03 0.12 0.47 -0.75 4.76 4.57 1dtkA19 ASN 41 HB2 0.00 -0.12 0.14 -0.04 2.88 2.86 1dtkA19 ASN 41 HB3 -0.00 0.18 -0.14 -0.04 2.79 2.78 1dtkA19 ASN 41 HD21 -0.00 -0.00 -0.11 -0.04 7.03 6.87 1dtkA19 ASN 41 HD22 -0.03 0.22 -0.07 -0.04 7.74 7.82 1dtkA19 ALA 42 H -0.05 0.19 0.10 -0.55 8.40 8.09 1dtkA19 ALA 42 HA -0.29 0.16 0.38 -0.75 4.34 3.84 1dtkA19 ALA 42 HB3 -0.30 0.00 0.14 -0.04 1.41 1.22 1dtkA19 ASN 43 H -0.10 0.19 -0.86 -0.55 8.53 7.22 1dtkA19 ASN 43 HA 0.12 0.12 0.76 -0.75 4.76 5.01 1dtkA19 ASN 43 HB2 0.23 0.06 -0.03 -0.04 2.88 3.09 1dtkA19 ASN 43 HB3 0.18 0.04 0.14 -0.04 2.79 3.10 1dtkA19 ASN 43 HD21 0.36 0.41 0.17 -0.04 7.03 7.92 1dtkA19 ASN 43 HD22 0.44 0.38 0.29 -0.04 7.74 8.81 1dtkA19 ARG 44 H -0.53 0.30 -0.16 -0.55 8.46 7.51 1dtkA19 ARG 44 HA 0.19 0.29 0.70 -0.75 4.34 4.77 1dtkA19 ARG 44 HB2 -0.24 -0.00 -0.12 -0.04 1.90 1.49 1dtkA19 ARG 44 HB3 -0.20 -0.03 -0.08 -0.04 1.80 1.44 1dtkA19 ARG 44 HG2 -0.09 -0.02 -0.04 -0.04 1.67 1.49 1dtkA19 ARG 44 HG3 0.22 0.07 0.07 -0.04 1.67 1.99 1dtkA19 ARG 44 HD2 -0.86 -0.03 -0.06 -0.04 3.22 2.23 1dtkA19 ARG 44 HD3 -1.07 -0.02 -0.05 -0.04 3.22 2.04 1dtkA19 PHE 45 H 0.37 0.64 0.36 -0.55 8.34 9.15 1dtkA19 PHE 45 HA 0.07 0.11 0.80 -0.75 4.62 4.84 1dtkA19 PHE 45 HB2 0.23 0.06 -0.03 -0.04 3.15 3.37 1dtkA19 PHE 45 HB3 0.08 -0.12 0.09 -0.04 3.06 3.06 1dtkA19 PHE 45 HD2 0.14 0.05 -0.22 -0.04 7.28 7.20 1dtkA19 PHE 45 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 1dtkA19 PHE 45 HZ 0.32 0.02 -0.05 -0.04 7.32 7.57 1dtkA19 LYS 46 H 0.16 0.15 0.19 -0.55 8.42 8.37 1dtkA19 LYS 46 HA 0.19 0.24 0.73 -0.75 4.32 4.73 1dtkA19 LYS 46 HB2 0.07 -0.05 0.13 -0.04 1.87 1.99 1dtkA19 LYS 46 HB3 0.07 0.03 0.09 -0.04 1.79 1.93 1dtkA19 LYS 46 HG2 0.07 -0.00 -0.04 -0.04 1.46 1.44 1dtkA19 LYS 46 HG3 0.04 0.00 0.03 -0.04 1.46 1.50 1dtkA19 LYS 46 HD2 0.06 -0.03 0.07 -0.04 1.69 1.74 1dtkA19 LYS 46 HD3 0.07 0.16 0.10 -0.04 1.68 1.97 1dtkA19 LYS 46 HE2 0.04 0.02 0.03 -0.04 2.99 3.03 1dtkA19 LYS 46 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 1dtkA19 THR 47 H 0.10 0.06 -0.06 -0.55 8.28 7.83 1dtkA19 THR 47 HA -0.48 0.27 0.72 -0.75 4.39 4.15 1dtkA19 THR 47 HB -0.17 -0.02 0.10 -0.04 4.32 4.18 1dtkA19 THR 47 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.03 1dtkA19 ILE 48 H -0.81 0.28 0.08 -0.55 8.25 7.25 1dtkA19 ILE 48 HA -0.29 0.11 0.49 -0.75 4.18 3.73 1dtkA19 ILE 48 HB -0.44 0.07 0.06 -0.04 1.89 1.55 1dtkA19 ILE 48 HG12 0.00 0.08 -0.03 -0.04 1.49 1.50 1dtkA19 ILE 48 HG13 -0.04 -0.08 0.01 -0.04 1.21 1.05 1dtkA19 ILE 48 HG23 -0.14 -0.00 -0.07 -0.04 0.93 0.68 1dtkA19 ILE 48 HD13 0.26 0.06 -0.13 -0.04 0.88 1.03 1dtkA19 GLU 49 H -0.19 0.08 -0.19 -0.55 8.60 7.75 1dtkA19 GLU 49 HA -0.09 0.15 0.40 -0.75 4.29 3.99 1dtkA19 GLU 49 HB2 -0.08 -0.01 0.06 -0.04 2.09 2.02 1dtkA19 GLU 49 HB3 -0.05 0.06 -0.08 -0.04 1.99 1.87 1dtkA19 GLU 49 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 1dtkA19 GLU 49 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.26 1dtkA19 GLU 50 H -0.07 0.02 -0.29 -0.55 8.60 7.71 1dtkA19 GLU 50 HA 0.01 0.14 0.35 -0.75 4.29 4.03 1dtkA19 GLU 50 HB2 0.08 -0.02 0.09 -0.04 2.09 2.21 1dtkA19 GLU 50 HB3 0.26 -0.05 0.13 -0.04 1.99 2.29 1dtkA19 GLU 50 HG2 0.42 0.07 -0.02 -0.04 2.34 2.76 1dtkA19 GLU 50 HG3 0.14 0.05 0.03 -0.04 2.34 2.52 1dtkA19 CYS 51 H -0.30 0.29 -0.29 -0.55 8.50 7.65 1dtkA19 CYS 51 HA -2.03 0.05 0.24 -0.75 4.58 2.09 1dtkA19 CYS 51 HB2 -0.60 0.01 -0.13 -0.04 2.97 2.21 1dtkA19 CYS 51 HB3 -0.22 0.06 0.02 -0.04 2.97 2.79 1dtkA19 ARG 52 H -0.18 0.71 -0.08 -0.55 8.46 8.36 1dtkA19 ARG 52 HA -0.03 -0.05 0.35 -0.75 4.34 3.85 1dtkA19 ARG 52 HB2 -0.05 0.02 0.11 -0.04 1.90 1.94 1dtkA19 ARG 52 HB3 -0.07 0.01 0.07 -0.04 1.80 1.77 1dtkA19 ARG 52 HG2 -0.03 0.09 -0.08 -0.04 1.67 1.60 1dtkA19 ARG 52 HG3 0.01 -0.06 0.07 -0.04 1.67 1.65 1dtkA19 ARG 52 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1dtkA19 ARG 52 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1dtkA19 ARG 53 H -0.11 0.60 -0.29 -0.55 8.46 8.11 1dtkA19 ARG 53 HA -0.04 -0.05 0.24 -0.75 4.34 3.74 1dtkA19 ARG 53 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.82 1dtkA19 ARG 53 HB3 -0.03 0.05 0.08 -0.04 1.80 1.86 1dtkA19 ARG 53 HG2 0.00 -0.07 -0.06 -0.04 1.67 1.50 1dtkA19 ARG 53 HG3 -0.00 0.06 -0.10 -0.04 1.67 1.59 1dtkA19 ARG 53 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1dtkA19 ARG 53 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.09 1dtkA19 THR 54 H -0.12 0.40 -0.22 -0.55 8.28 7.79 1dtkA19 THR 54 HA 0.03 0.02 0.53 -0.75 4.39 4.22 1dtkA19 THR 54 HB -0.10 0.04 0.15 -0.04 4.32 4.37 1dtkA19 THR 54 HG23 0.29 -0.04 -0.09 -0.04 1.22 1.34 1dtkA19 CYS 55 H -0.17 0.53 -0.03 -0.55 8.50 8.28 1dtkA19 CYS 55 HA -0.20 -0.06 0.63 -0.75 4.58 4.20 1dtkA19 CYS 55 HB2 -0.59 -0.01 0.05 -0.04 2.97 2.37 1dtkA19 CYS 55 HB3 -0.65 0.02 -0.06 -0.04 2.97 2.24 1dtkA19 VAL 56 H -0.09 0.30 0.13 -0.55 8.24 8.03 1dtkA19 VAL 56 HA -0.04 0.05 0.56 -0.75 4.13 3.95 1dtkA19 VAL 56 HB -0.01 0.08 0.12 -0.04 2.12 2.26 1dtkA19 VAL 56 HG13 -0.01 0.03 0.08 -0.04 0.97 1.03 1dtkA19 VAL 56 HG23 0.09 -0.03 0.01 -0.04 0.95 0.98 1dtkA19 GLY 57 H -0.02 0.08 0.03 -0.55 8.43 7.97 1dtkA19 GLY 57 HA2 -0.02 0.25 0.54 -0.51 4.01 4.28 1dtkA19 GLY 57 HA3 -0.02 -0.01 0.18 -0.51 4.01 3.66