============================================================================= 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 2.282 -8.590 2.933 -99.200 -91.000 PHE 21 1.000 -4.001 5.061 5.325 -99.200 -91.000 TYR 22 0.840 2.734 3.372 -0.635 -99.200 -91.000 TYR 23 0.840 6.952 -0.092 5.898 -99.200 -91.000 TRP 25 1.040 12.199 -2.357 2.072 -99.200 -91.000 TRP6 25 1.020 11.667 -3.169 4.266 -99.200 -91.000 PHE 33 1.000 -1.895 3.236 -2.816 -99.200 -91.000 TYR 35 0.840 -5.429 -1.248 -5.798 -99.200 -91.000 PHE 45 1.000 -0.803 -3.103 4.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA12 ALA 1 H -0.05 0.00 0.04 -0.55 8.40 7.84 1dtkA12 ALA 1 HA -0.10 0.08 0.37 -0.75 4.34 3.94 1dtkA12 ALA 1 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 1dtkA12 ALA 2 H -0.25 0.12 0.07 -0.55 8.40 7.79 1dtkA12 ALA 2 HA -0.27 0.13 0.50 -0.75 4.34 3.94 1dtkA12 ALA 2 HB3 -0.88 -0.02 0.06 -0.04 1.41 0.54 1dtkA12 LYS 3 H -0.30 0.11 0.18 -0.55 8.42 7.85 1dtkA12 LYS 3 HA -0.26 0.23 0.68 -0.75 4.32 4.22 1dtkA12 LYS 3 HB2 -0.07 -0.01 0.20 -0.04 1.87 1.95 1dtkA12 LYS 3 HB3 -0.05 0.01 0.04 -0.04 1.79 1.74 1dtkA12 LYS 3 HG2 -0.06 0.01 0.04 -0.04 1.46 1.40 1dtkA12 LYS 3 HG3 -0.13 0.04 0.07 -0.04 1.46 1.39 1dtkA12 LYS 3 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1dtkA12 LYS 3 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 1dtkA12 LYS 3 HE2 -0.14 0.04 -0.05 -0.04 2.99 2.80 1dtkA12 LYS 3 HE3 -0.15 -0.11 -0.19 -0.04 2.99 2.50 1dtkA12 TYR 4 H -0.08 0.11 0.07 -0.55 8.29 7.84 1dtkA12 TYR 4 HA -0.07 0.09 0.30 -0.75 4.56 4.13 1dtkA12 TYR 4 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.94 1dtkA12 TYR 4 HB3 -0.04 0.04 0.11 -0.04 2.98 3.04 1dtkA12 TYR 4 HD2 -0.00 -0.00 -0.16 -0.04 7.15 6.95 1dtkA12 TYR 4 HE2 0.08 0.05 -0.01 -0.04 6.85 6.92 1dtkA12 CYS 5 H -0.38 -0.01 -0.87 -0.55 8.50 6.69 1dtkA12 CYS 5 HA 0.12 0.01 0.35 -0.75 4.58 4.31 1dtkA12 CYS 5 HB2 -0.29 -0.16 -0.04 -0.04 2.97 2.44 1dtkA12 CYS 5 HB3 -0.33 0.27 -0.12 -0.04 2.97 2.74 1dtkA12 LYS 6 H -0.35 0.53 -0.32 -0.55 8.42 7.72 1dtkA12 LYS 6 HA -0.70 0.00 0.53 -0.75 4.32 3.40 1dtkA12 LYS 6 HB2 -0.32 0.10 0.07 -0.04 1.87 1.68 1dtkA12 LYS 6 HB3 -0.31 -0.07 -0.06 -0.04 1.79 1.31 1dtkA12 LYS 6 HG2 -0.52 -0.05 0.03 -0.04 1.46 0.88 1dtkA12 LYS 6 HG3 -1.25 -0.03 0.03 -0.04 1.46 0.17 1dtkA12 LYS 6 HD2 -2.42 -0.05 -0.11 -0.04 1.69 -0.94 1dtkA12 LYS 6 HD3 -0.80 0.19 0.11 -0.04 1.68 1.14 1dtkA12 LYS 6 HE2 -0.52 -0.05 0.02 -0.04 2.99 2.40 1dtkA12 LYS 6 HE3 -0.98 -0.03 -0.01 -0.04 2.99 1.93 1dtkA12 LEU 7 H 0.04 0.42 -0.18 -0.55 8.37 8.10 1dtkA12 LEU 7 HA 0.05 0.01 0.33 -0.75 4.35 3.98 1dtkA12 LEU 7 HB2 0.11 0.03 0.18 -0.04 1.64 1.91 1dtkA12 LEU 7 HB3 0.05 0.02 0.08 -0.04 1.64 1.75 1dtkA12 LEU 7 HG 0.03 -0.04 0.12 -0.04 1.64 1.71 1dtkA12 LEU 7 HD13 0.06 -0.04 0.12 -0.04 0.93 1.03 1dtkA12 LEU 7 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1dtkA12 PRO 8 HA 0.20 0.02 0.42 -0.51 4.44 4.57 1dtkA12 PRO 8 HB2 0.05 -0.01 0.15 -0.04 2.28 2.42 1dtkA12 PRO 8 HB3 0.10 0.02 0.14 -0.04 2.02 2.25 1dtkA12 PRO 8 HG2 0.02 0.10 -0.09 -0.04 2.03 2.02 1dtkA12 PRO 8 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1dtkA12 PRO 8 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 1dtkA12 PRO 8 HD3 0.07 0.16 0.22 -0.04 3.65 4.06 1dtkA12 LEU 9 H 0.05 0.06 0.13 -0.55 8.37 8.05 1dtkA12 LEU 9 HA -0.93 0.05 0.42 -0.75 4.35 3.13 1dtkA12 LEU 9 HB2 -0.28 0.01 0.10 -0.04 1.64 1.42 1dtkA12 LEU 9 HB3 -0.17 -0.01 0.12 -0.04 1.64 1.55 1dtkA12 LEU 9 HG -0.37 -0.05 -0.23 -0.04 1.64 0.95 1dtkA12 LEU 9 HD13 -1.65 -0.01 -0.11 -0.04 0.93 -0.89 1dtkA12 LEU 9 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.68 1dtkA12 ARG 10 H -0.57 0.20 0.03 -0.55 8.46 7.56 1dtkA12 ARG 10 HA -0.06 0.12 0.78 -0.75 4.34 4.41 1dtkA12 ARG 10 HB2 -0.04 0.18 -0.27 -0.04 1.90 1.73 1dtkA12 ARG 10 HB3 -0.07 -0.02 0.09 -0.04 1.80 1.76 1dtkA12 ARG 10 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 1dtkA12 ARG 10 HG3 0.06 -0.13 -0.10 -0.04 1.67 1.46 1dtkA12 ARG 10 HD2 0.04 -0.12 -0.07 -0.04 3.22 3.03 1dtkA12 ARG 10 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1dtkA12 ILE 11 H -0.02 0.20 0.02 -0.55 8.25 7.90 1dtkA12 ILE 11 HA 0.45 0.04 0.55 -0.75 4.18 4.47 1dtkA12 ILE 11 HB 0.05 0.06 0.12 -0.04 1.89 2.08 1dtkA12 ILE 11 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.34 1dtkA12 ILE 11 HG13 0.03 0.05 0.01 -0.04 1.21 1.26 1dtkA12 ILE 11 HG23 0.11 0.07 0.06 -0.04 0.93 1.14 1dtkA12 ILE 11 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 1dtkA12 GLY 12 H 0.08 -0.02 -0.04 -0.55 8.43 7.90 1dtkA12 GLY 12 HA2 0.07 0.12 0.25 -0.51 4.01 3.94 1dtkA12 GLY 12 HA3 0.11 0.26 0.50 -0.51 4.01 4.37 1dtkA12 PRO 13 HA -0.00 0.10 0.22 -0.51 4.44 4.24 1dtkA12 PRO 13 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1dtkA12 PRO 13 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1dtkA12 PRO 13 HG2 -0.01 0.01 -0.10 -0.04 2.03 1.88 1dtkA12 PRO 13 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1dtkA12 PRO 13 HD2 0.01 0.14 -0.08 -0.04 3.68 3.71 1dtkA12 PRO 13 HD3 0.02 0.15 0.14 -0.04 3.65 3.93 1dtkA12 CYS 14 H -0.07 0.03 -0.46 -0.55 8.50 7.46 1dtkA12 CYS 14 HA -0.04 0.11 0.57 -0.75 4.58 4.46 1dtkA12 CYS 14 HB2 -0.13 -0.07 -0.12 -0.04 2.97 2.61 1dtkA12 CYS 14 HB3 -0.10 0.06 0.06 -0.04 2.97 2.94 1dtkA12 LYS 15 H -0.06 0.12 0.02 -0.55 8.42 7.94 1dtkA12 LYS 15 HA -0.05 0.22 0.72 -0.75 4.32 4.46 1dtkA12 LYS 15 HB2 -0.03 0.06 -0.21 -0.04 1.87 1.65 1dtkA12 LYS 15 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 1dtkA12 LYS 15 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1dtkA12 LYS 15 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1dtkA12 LYS 15 HD2 -0.02 -0.02 0.09 -0.04 1.69 1.70 1dtkA12 LYS 15 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1dtkA12 LYS 15 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1dtkA12 LYS 15 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1dtkA12 ARG 16 H -0.10 0.16 0.00 -0.55 8.46 7.97 1dtkA12 ARG 16 HA -0.06 0.14 0.75 -0.75 4.34 4.42 1dtkA12 ARG 16 HB2 -0.15 0.09 -0.16 -0.04 1.90 1.64 1dtkA12 ARG 16 HB3 -0.08 -0.10 0.00 -0.04 1.80 1.58 1dtkA12 ARG 16 HG2 -0.06 -0.02 0.00 -0.04 1.67 1.56 1dtkA12 ARG 16 HG3 -0.08 -0.13 -0.11 -0.04 1.67 1.32 1dtkA12 ARG 16 HD2 -0.11 0.10 0.04 -0.04 3.22 3.20 1dtkA12 ARG 16 HD3 -0.12 -0.06 -0.07 -0.04 3.22 2.93 1dtkA12 LYS 17 H -0.06 0.14 -0.05 -0.55 8.42 7.90 1dtkA12 LYS 17 HA -0.06 0.15 0.64 -0.75 4.32 4.30 1dtkA12 LYS 17 HB2 -0.03 0.05 -0.13 -0.04 1.87 1.71 1dtkA12 LYS 17 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.86 1dtkA12 LYS 17 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1dtkA12 LYS 17 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 1dtkA12 LYS 17 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1dtkA12 LYS 17 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 1dtkA12 LYS 17 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1dtkA12 LYS 17 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.96 1dtkA12 ILE 18 H -0.09 0.56 -0.10 -0.55 8.25 8.06 1dtkA12 ILE 18 HA -0.04 0.20 0.83 -0.75 4.18 4.42 1dtkA12 ILE 18 HB -0.03 0.00 0.08 -0.04 1.89 1.90 1dtkA12 ILE 18 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 1dtkA12 ILE 18 HG13 -0.06 -0.12 -0.30 -0.04 1.21 0.68 1dtkA12 ILE 18 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 1dtkA12 ILE 18 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 1dtkA12 PRO 19 HA -0.20 0.14 0.51 -0.51 4.44 4.38 1dtkA12 PRO 19 HB2 -0.11 0.02 0.07 -0.04 2.28 2.21 1dtkA12 PRO 19 HB3 -0.09 -0.00 0.09 -0.04 2.02 1.97 1dtkA12 PRO 19 HG2 -0.03 0.01 0.18 -0.04 2.03 2.15 1dtkA12 PRO 19 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1dtkA12 PRO 19 HD2 -0.04 0.09 0.27 -0.04 3.68 3.96 1dtkA12 PRO 19 HD3 -0.05 0.19 0.03 -0.04 3.65 3.77 1dtkA12 SER 20 H -0.42 0.73 0.53 -0.55 8.46 8.75 1dtkA12 SER 20 HA 0.01 0.16 0.77 -0.75 4.49 4.67 1dtkA12 SER 20 HB2 -0.53 -0.04 -0.05 -0.04 3.95 3.29 1dtkA12 SER 20 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 1dtkA12 PHE 21 H 0.41 0.65 0.37 -0.55 8.34 9.22 1dtkA12 PHE 21 HA 0.44 0.25 0.93 -0.75 4.62 5.48 1dtkA12 PHE 21 HB2 0.26 -0.06 -0.22 -0.04 3.15 3.09 1dtkA12 PHE 21 HB3 0.19 0.02 -0.13 -0.04 3.06 3.10 1dtkA12 PHE 21 HD2 0.11 0.08 -0.50 -0.04 7.28 6.92 1dtkA12 PHE 21 HE2 0.05 0.13 -0.08 -0.04 7.38 7.44 1dtkA12 PHE 21 HZ 0.04 0.05 -0.03 -0.04 7.32 7.34 1dtkA12 TYR 22 H 0.51 0.74 0.35 -0.55 8.29 9.34 1dtkA12 TYR 22 HA 0.57 0.07 0.41 -0.75 4.56 4.86 1dtkA12 TYR 22 HB2 0.16 0.14 0.08 -0.04 3.06 3.40 1dtkA12 TYR 22 HB3 0.22 0.02 -0.10 -0.04 2.98 3.08 1dtkA12 TYR 22 HD2 0.12 0.12 -0.30 -0.04 7.15 7.05 1dtkA12 TYR 22 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.64 1dtkA12 TYR 23 H 0.49 0.25 0.03 -0.55 8.29 8.52 1dtkA12 TYR 23 HA -0.11 0.17 0.73 -0.75 4.56 4.59 1dtkA12 TYR 23 HB2 0.15 -0.08 -0.10 -0.04 3.06 2.99 1dtkA12 TYR 23 HB3 0.25 0.10 0.12 -0.04 2.98 3.41 1dtkA12 TYR 23 HD2 0.15 0.03 -0.35 -0.04 7.15 6.94 1dtkA12 TYR 23 HE2 -0.03 0.03 -0.21 -0.04 6.85 6.59 1dtkA12 LYS 24 H -0.49 0.62 0.22 -0.55 8.42 8.22 1dtkA12 LYS 24 HA 0.20 0.13 0.62 -0.75 4.32 4.53 1dtkA12 LYS 24 HB2 -0.16 0.07 0.09 -0.04 1.87 1.82 1dtkA12 LYS 24 HB3 -0.17 -0.03 0.22 -0.04 1.79 1.78 1dtkA12 LYS 24 HG2 0.06 -0.21 -0.05 -0.04 1.46 1.23 1dtkA12 LYS 24 HG3 0.21 -0.00 0.07 -0.04 1.46 1.70 1dtkA12 LYS 24 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1dtkA12 LYS 24 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1dtkA12 LYS 24 HE2 0.18 -0.02 0.02 -0.04 2.99 3.13 1dtkA12 LYS 24 HE3 0.12 0.04 0.01 -0.04 2.99 3.11 1dtkA12 TRP 25 H 0.44 0.54 0.18 -0.55 7.97 8.58 1dtkA12 TRP 25 HA 0.24 0.02 0.22 -0.75 4.62 4.34 1dtkA12 TRP 25 HB2 0.17 0.36 0.24 -0.04 3.23 3.97 1dtkA12 TRP 25 HB3 0.10 0.01 0.07 -0.04 3.23 3.37 1dtkA12 TRP 25 HD1 0.05 -0.01 -0.09 -0.04 7.22 7.13 1dtkA12 TRP 25 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.14 1dtkA12 TRP 25 HE3 0.15 0.13 -0.25 -0.04 7.59 7.58 1dtkA12 TRP 25 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.37 1dtkA12 TRP 25 HZ3 -0.14 -0.02 -0.11 -0.04 7.13 6.81 1dtkA12 TRP 25 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 1dtkA12 LYS 26 H 0.14 0.03 -0.32 -0.55 8.42 7.72 1dtkA12 LYS 26 HA -0.04 0.10 0.48 -0.75 4.32 4.11 1dtkA12 LYS 26 HB2 0.07 -0.02 0.09 -0.04 1.87 1.98 1dtkA12 LYS 26 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1dtkA12 LYS 26 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 1dtkA12 LYS 26 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 1dtkA12 LYS 26 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1dtkA12 LYS 26 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1dtkA12 LYS 26 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1dtkA12 LYS 26 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1dtkA12 ALA 27 H -0.12 0.28 -0.18 -0.55 8.40 7.82 1dtkA12 ALA 27 HA -0.14 0.11 0.53 -0.75 4.34 4.09 1dtkA12 ALA 27 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.25 1dtkA12 LYS 28 H -0.33 0.41 -0.03 -0.55 8.42 7.91 1dtkA12 LYS 28 HA -0.44 -0.00 0.13 -0.75 4.32 3.26 1dtkA12 LYS 28 HB2 -0.27 0.16 0.11 -0.04 1.87 1.83 1dtkA12 LYS 28 HB3 -0.21 -0.08 0.17 -0.04 1.79 1.63 1dtkA12 LYS 28 HG2 -0.90 -0.07 -0.01 -0.04 1.46 0.44 1dtkA12 LYS 28 HG3 -0.83 0.25 -0.05 -0.04 1.46 0.79 1dtkA12 LYS 28 HD2 -0.32 0.05 -0.21 -0.04 1.69 1.18 1dtkA12 LYS 28 HD3 -0.32 -0.08 -0.04 -0.04 1.68 1.20 1dtkA12 LYS 28 HE2 -0.27 -0.08 -0.02 -0.04 2.99 2.59 1dtkA12 LYS 28 HE3 -0.65 -0.06 -0.02 -0.04 2.99 2.21 1dtkA12 GLN 29 H -0.73 0.21 -0.07 -0.55 8.47 7.33 1dtkA12 GLN 29 HA -0.44 0.12 0.69 -0.75 4.36 3.98 1dtkA12 GLN 29 HB2 -0.25 -0.05 -0.14 -0.04 2.15 1.67 1dtkA12 GLN 29 HB3 -0.19 0.05 0.01 -0.04 2.02 1.85 1dtkA12 GLN 29 HG2 -0.15 0.04 -0.03 -0.04 2.40 2.22 1dtkA12 GLN 29 HG3 -0.21 0.13 -0.62 -0.04 2.39 1.65 1dtkA12 GLN 29 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 1dtkA12 GLN 29 HE22 -0.10 0.07 -0.05 -0.04 7.69 7.58 1dtkA12 CYS 30 H -0.17 0.15 0.12 -0.55 8.50 8.06 1dtkA12 CYS 30 HA -0.10 0.20 0.69 -0.75 4.58 4.62 1dtkA12 CYS 30 HB2 -0.04 -0.01 0.11 -0.04 2.97 2.99 1dtkA12 CYS 30 HB3 0.00 -0.02 -0.03 -0.04 2.97 2.88 1dtkA12 LEU 31 H -0.11 0.75 0.44 -0.55 8.37 8.90 1dtkA12 LEU 31 HA 0.10 0.13 0.80 -0.75 4.35 4.63 1dtkA12 LEU 31 HB2 -0.33 -0.04 0.04 -0.04 1.64 1.26 1dtkA12 LEU 31 HB3 0.05 0.10 0.08 -0.04 1.64 1.82 1dtkA12 LEU 31 HG -0.28 -0.02 -0.53 -0.04 1.64 0.77 1dtkA12 LEU 31 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1dtkA12 LEU 31 HD23 -0.06 0.05 -0.06 -0.04 0.89 0.78 1dtkA12 PRO 32 HA -0.37 0.18 0.79 -0.51 4.44 4.53 1dtkA12 PRO 32 HB2 -0.22 0.05 0.04 -0.04 2.28 2.12 1dtkA12 PRO 32 HB3 -0.57 -0.04 0.10 -0.04 2.02 1.47 1dtkA12 PRO 32 HG2 0.05 0.04 0.04 -0.04 2.03 2.11 1dtkA12 PRO 32 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1dtkA12 PRO 32 HD2 0.11 0.11 0.26 -0.04 3.68 4.12 1dtkA12 PRO 32 HD3 0.23 0.10 0.17 -0.04 3.65 4.11 1dtkA12 PHE 33 H -0.07 0.78 0.43 -0.55 8.34 8.93 1dtkA12 PHE 33 HA -0.01 0.06 0.25 -0.75 4.62 4.17 1dtkA12 PHE 33 HB2 -0.01 -0.04 0.11 -0.04 3.15 3.16 1dtkA12 PHE 33 HB3 0.11 0.16 -0.11 -0.04 3.06 3.18 1dtkA12 PHE 33 HD2 0.11 0.07 -0.38 -0.04 7.28 7.04 1dtkA12 PHE 33 HE2 0.13 0.05 -0.30 -0.04 7.38 7.22 1dtkA12 PHE 33 HZ -0.10 0.07 -0.11 -0.04 7.32 7.14 1dtkA12 ASP 34 H 0.18 0.22 0.07 -0.55 8.40 8.32 1dtkA12 ASP 34 HA -0.25 0.12 0.67 -0.75 4.63 4.42 1dtkA12 ASP 34 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 1dtkA12 ASP 34 HB3 -0.03 0.12 -0.02 -0.04 2.70 2.72 1dtkA12 TYR 35 H -0.30 0.71 0.16 -0.55 8.29 8.31 1dtkA12 TYR 35 HA 0.02 0.15 0.67 -0.75 4.56 4.64 1dtkA12 TYR 35 HB2 -0.54 0.01 0.04 -0.04 3.06 2.53 1dtkA12 TYR 35 HB3 -0.25 0.11 0.12 -0.04 2.98 2.92 1dtkA12 TYR 35 HD2 0.07 0.13 0.08 -0.04 7.15 7.39 1dtkA12 TYR 35 HE2 0.01 0.09 -0.12 -0.04 6.85 6.80 1dtkA12 SER 36 H -0.34 0.67 0.32 -0.55 8.46 8.56 1dtkA12 SER 36 HA -0.20 0.09 0.29 -0.75 4.49 3.91 1dtkA12 SER 36 HB2 -0.15 -0.23 -0.28 -0.04 3.95 3.26 1dtkA12 SER 36 HB3 -0.10 0.23 -0.13 -0.04 3.93 3.90 1dtkA12 GLY 37 H -2.07 0.10 -0.27 -0.55 8.43 5.65 1dtkA12 GLY 37 HA2 -0.38 0.01 0.21 -0.51 4.01 3.34 1dtkA12 GLY 37 HA3 -0.26 0.09 0.36 -0.51 4.01 3.69 1dtkA12 CYS 38 H -0.53 0.23 -0.23 -0.55 8.50 7.42 1dtkA12 CYS 38 HA -0.01 0.10 0.44 -0.75 4.58 4.35 1dtkA12 CYS 38 HB2 -0.08 -0.09 -0.13 -0.04 2.97 2.64 1dtkA12 CYS 38 HB3 -0.03 0.00 0.02 -0.04 2.97 2.92 1dtkA12 GLY 39 H 0.05 0.17 0.08 -0.55 8.43 8.19 1dtkA12 GLY 39 HA2 0.05 0.06 0.32 -0.51 4.01 3.94 1dtkA12 GLY 39 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 1dtkA12 GLY 40 H 0.31 -0.06 -0.45 -0.55 8.43 7.68 1dtkA12 GLY 40 HA2 0.22 0.12 0.35 -0.51 4.01 4.19 1dtkA12 GLY 40 HA3 0.07 0.00 0.26 -0.51 4.01 3.84 1dtkA12 ASN 41 H -0.10 0.21 0.06 -0.55 8.53 8.15 1dtkA12 ASN 41 HA -0.05 0.18 0.51 -0.75 4.76 4.65 1dtkA12 ASN 41 HB2 -0.03 -0.12 0.20 -0.04 2.88 2.89 1dtkA12 ASN 41 HB3 -0.01 0.13 -0.05 -0.04 2.79 2.83 1dtkA12 ASN 41 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.94 1dtkA12 ASN 41 HD22 0.03 0.30 -0.09 -0.04 7.74 7.94 1dtkA12 ALA 42 H -0.11 0.16 0.13 -0.55 8.40 8.04 1dtkA12 ALA 42 HA -0.32 0.18 0.56 -0.75 4.34 4.01 1dtkA12 ALA 42 HB3 -0.54 0.01 0.09 -0.04 1.41 0.93 1dtkA12 ASN 43 H -0.05 0.06 -0.23 -0.55 8.53 7.76 1dtkA12 ASN 43 HA 0.14 0.05 0.42 -0.75 4.76 4.62 1dtkA12 ASN 43 HB2 0.21 0.13 0.08 -0.04 2.88 3.26 1dtkA12 ASN 43 HB3 0.17 0.04 0.13 -0.04 2.79 3.10 1dtkA12 ASN 43 HD21 0.31 0.51 0.13 -0.04 7.03 7.93 1dtkA12 ASN 43 HD22 0.45 0.38 0.25 -0.04 7.74 8.79 1dtkA12 ARG 44 H -0.71 0.64 -0.01 -0.55 8.46 7.83 1dtkA12 ARG 44 HA 0.14 0.29 0.86 -0.75 4.34 4.87 1dtkA12 ARG 44 HB2 -0.15 -0.00 -0.53 -0.04 1.90 1.18 1dtkA12 ARG 44 HB3 -0.28 0.02 -0.10 -0.04 1.80 1.40 1dtkA12 ARG 44 HG2 -0.16 -0.03 -0.16 -0.04 1.67 1.28 1dtkA12 ARG 44 HG3 0.06 0.04 0.01 -0.04 1.67 1.74 1dtkA12 ARG 44 HD2 -0.95 -0.04 -0.06 -0.04 3.22 2.12 1dtkA12 ARG 44 HD3 -0.62 0.05 -0.04 -0.04 3.22 2.56 1dtkA12 PHE 45 H 0.33 0.75 0.36 -0.55 8.34 9.23 1dtkA12 PHE 45 HA 0.09 0.10 0.78 -0.75 4.62 4.83 1dtkA12 PHE 45 HB2 0.22 0.02 -0.06 -0.04 3.15 3.29 1dtkA12 PHE 45 HB3 0.09 -0.12 0.02 -0.04 3.06 3.02 1dtkA12 PHE 45 HD2 0.17 0.04 -0.26 -0.04 7.28 7.19 1dtkA12 PHE 45 HE2 0.20 -0.00 -0.13 -0.04 7.38 7.41 1dtkA12 PHE 45 HZ 0.26 -0.01 -0.08 -0.04 7.32 7.46 1dtkA12 LYS 46 H 0.21 0.17 0.19 -0.55 8.42 8.44 1dtkA12 LYS 46 HA 0.21 0.22 0.71 -0.75 4.32 4.70 1dtkA12 LYS 46 HB2 0.11 0.06 0.17 -0.04 1.87 2.17 1dtkA12 LYS 46 HB3 0.09 0.04 0.12 -0.04 1.79 2.01 1dtkA12 LYS 46 HG2 0.10 -0.06 -0.06 -0.04 1.46 1.40 1dtkA12 LYS 46 HG3 0.07 0.04 0.01 -0.04 1.46 1.55 1dtkA12 LYS 46 HD2 0.07 0.05 0.06 -0.04 1.69 1.83 1dtkA12 LYS 46 HD3 0.12 -0.08 0.13 -0.04 1.68 1.80 1dtkA12 LYS 46 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 1dtkA12 LYS 46 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1dtkA12 THR 47 H 0.18 0.06 -0.16 -0.55 8.28 7.82 1dtkA12 THR 47 HA -0.21 0.25 0.68 -0.75 4.39 4.35 1dtkA12 THR 47 HB -0.15 -0.04 0.10 -0.04 4.32 4.18 1dtkA12 THR 47 HG23 0.03 0.07 -0.15 -0.04 1.22 1.13 1dtkA12 ILE 48 H -1.20 0.28 0.08 -0.55 8.25 6.86 1dtkA12 ILE 48 HA -0.58 0.11 0.44 -0.75 4.18 3.39 1dtkA12 ILE 48 HB -0.84 0.08 0.07 -0.04 1.89 1.15 1dtkA12 ILE 48 HG12 -0.11 0.08 -0.04 -0.04 1.49 1.38 1dtkA12 ILE 48 HG13 -0.16 -0.07 -0.03 -0.04 1.21 0.91 1dtkA12 ILE 48 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1dtkA12 ILE 48 HD13 0.05 0.05 -0.17 -0.04 0.88 0.77 1dtkA12 GLU 49 H -0.25 0.11 -0.19 -0.55 8.60 7.72 1dtkA12 GLU 49 HA -0.13 0.13 0.35 -0.75 4.29 3.89 1dtkA12 GLU 49 HB2 -0.10 -0.02 0.06 -0.04 2.09 1.98 1dtkA12 GLU 49 HB3 -0.07 0.08 -0.10 -0.04 1.99 1.85 1dtkA12 GLU 49 HG2 -0.05 0.05 -0.02 -0.04 2.34 2.28 1dtkA12 GLU 49 HG3 -0.06 0.04 0.00 -0.04 2.34 2.28 1dtkA12 GLU 50 H -0.12 0.02 -0.32 -0.55 8.60 7.64 1dtkA12 GLU 50 HA -0.05 0.14 0.43 -0.75 4.29 4.06 1dtkA12 GLU 50 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 1dtkA12 GLU 50 HB3 0.14 -0.01 0.08 -0.04 1.99 2.16 1dtkA12 GLU 50 HG2 0.31 0.03 0.00 -0.04 2.34 2.65 1dtkA12 GLU 50 HG3 0.11 0.06 0.04 -0.04 2.34 2.51 1dtkA12 CYS 51 H -0.36 0.37 -0.25 -0.55 8.50 7.71 1dtkA12 CYS 51 HA -2.12 0.04 0.28 -0.75 4.58 2.03 1dtkA12 CYS 51 HB2 -0.49 -0.00 -0.11 -0.04 2.97 2.32 1dtkA12 CYS 51 HB3 -0.28 0.08 0.07 -0.04 2.97 2.81 1dtkA12 ARG 52 H -0.23 0.71 -0.08 -0.55 8.46 8.31 1dtkA12 ARG 52 HA -0.04 -0.03 0.33 -0.75 4.34 3.83 1dtkA12 ARG 52 HB2 -0.10 0.05 0.09 -0.04 1.90 1.90 1dtkA12 ARG 52 HB3 -0.10 0.02 0.12 -0.04 1.80 1.80 1dtkA12 ARG 52 HG2 -0.04 0.03 -0.17 -0.04 1.67 1.45 1dtkA12 ARG 52 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.59 1dtkA12 ARG 52 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1dtkA12 ARG 52 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1dtkA12 ARG 53 H -0.13 0.56 -0.27 -0.55 8.46 8.07 1dtkA12 ARG 53 HA -0.05 0.09 0.17 -0.75 4.34 3.79 1dtkA12 ARG 53 HB2 -0.06 -0.06 0.07 -0.04 1.90 1.81 1dtkA12 ARG 53 HB3 -0.05 -0.00 0.08 -0.04 1.80 1.78 1dtkA12 ARG 53 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.56 1dtkA12 ARG 53 HG3 -0.03 0.06 0.09 -0.04 1.67 1.76 1dtkA12 ARG 53 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.16 1dtkA12 ARG 53 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1dtkA12 THR 54 H -0.16 0.40 -0.29 -0.55 8.28 7.68 1dtkA12 THR 54 HA -0.00 0.02 0.64 -0.75 4.39 4.30 1dtkA12 THR 54 HB -0.15 0.06 0.14 -0.04 4.32 4.33 1dtkA12 THR 54 HG23 0.23 -0.05 -0.08 -0.04 1.22 1.28 1dtkA12 CYS 55 H -0.16 0.49 0.00 -0.55 8.50 8.29 1dtkA12 CYS 55 HA -0.17 -0.09 0.72 -0.75 4.58 4.28 1dtkA12 CYS 55 HB2 -0.33 -0.09 -0.01 -0.04 2.97 2.50 1dtkA12 CYS 55 HB3 -0.55 0.02 -0.00 -0.04 2.97 2.39 1dtkA12 VAL 56 H -0.08 0.47 0.21 -0.55 8.24 8.29 1dtkA12 VAL 56 HA -0.00 0.07 0.68 -0.75 4.13 4.12 1dtkA12 VAL 56 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1dtkA12 VAL 56 HG13 0.01 -0.02 0.07 -0.04 0.97 0.99 1dtkA12 VAL 56 HG23 0.14 -0.01 0.01 -0.04 0.95 1.04 1dtkA12 GLY 57 H -0.01 0.08 0.02 -0.55 8.43 7.98 1dtkA12 GLY 57 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 1dtkA12 GLY 57 HA3 -0.02 0.21 0.48 -0.51 4.01 4.16