============================================================================= 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 2.524 -8.745 2.675 -99.200 -91.000 PHE 21 1.000 -4.066 5.038 5.484 -99.200 -91.000 TYR 22 0.840 3.115 2.979 -0.660 -99.200 -91.000 TYR 23 0.840 7.221 -0.238 5.590 -99.200 -91.000 TRP 25 1.040 12.259 -2.035 1.642 -99.200 -91.000 TRP6 25 1.020 11.904 -3.427 3.562 -99.200 -91.000 PHE 33 1.000 -1.627 3.423 -2.510 -99.200 -91.000 TYR 35 0.840 -5.563 -1.122 -5.779 -99.200 -91.000 PHE 45 1.000 -1.023 -3.410 4.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA15 ALA 1 H -0.01 0.00 0.08 -0.55 8.40 7.93 1dtkA15 ALA 1 HA -0.08 0.19 0.30 -0.75 4.34 3.99 1dtkA15 ALA 1 HB3 0.01 -0.06 0.14 -0.04 1.41 1.45 1dtkA15 ALA 2 H -0.11 0.13 0.08 -0.55 8.40 7.96 1dtkA15 ALA 2 HA -0.21 -0.05 0.39 -0.75 4.34 3.72 1dtkA15 ALA 2 HB3 -0.64 0.04 -0.02 -0.04 1.41 0.74 1dtkA15 LYS 3 H -0.17 0.12 0.13 -0.55 8.42 7.95 1dtkA15 LYS 3 HA -0.16 0.18 0.38 -0.75 4.32 3.96 1dtkA15 LYS 3 HB2 -0.04 0.02 0.15 -0.04 1.87 1.97 1dtkA15 LYS 3 HB3 0.02 -0.06 0.13 -0.04 1.79 1.83 1dtkA15 LYS 3 HG2 -0.12 0.03 0.04 -0.04 1.46 1.37 1dtkA15 LYS 3 HG3 -0.06 0.03 0.03 -0.04 1.46 1.41 1dtkA15 LYS 3 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 1dtkA15 LYS 3 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.59 1dtkA15 LYS 3 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1dtkA15 LYS 3 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1dtkA15 TYR 4 H 0.04 0.09 0.03 -0.55 8.29 7.89 1dtkA15 TYR 4 HA -0.07 0.08 0.36 -0.75 4.56 4.18 1dtkA15 TYR 4 HB2 -0.02 -0.06 0.08 -0.04 3.06 3.02 1dtkA15 TYR 4 HB3 -0.04 0.02 0.12 -0.04 2.98 3.05 1dtkA15 TYR 4 HD2 0.00 -0.03 -0.24 -0.04 7.15 6.84 1dtkA15 TYR 4 HE2 0.03 0.07 -0.05 -0.04 6.85 6.86 1dtkA15 CYS 5 H -0.36 0.12 -0.93 -0.55 8.50 6.79 1dtkA15 CYS 5 HA 0.12 -0.04 0.39 -0.75 4.58 4.30 1dtkA15 CYS 5 HB2 -0.29 -0.08 0.13 -0.04 2.97 2.69 1dtkA15 CYS 5 HB3 -0.04 0.19 0.05 -0.04 2.97 3.13 1dtkA15 LYS 6 H -0.26 0.44 -0.33 -0.55 8.42 7.71 1dtkA15 LYS 6 HA -0.57 0.02 0.58 -0.75 4.32 3.59 1dtkA15 LYS 6 HB2 -0.54 0.19 0.13 -0.04 1.87 1.61 1dtkA15 LYS 6 HB3 -0.44 -0.07 -0.05 -0.04 1.79 1.20 1dtkA15 LYS 6 HG2 -1.84 -0.04 0.07 -0.04 1.46 -0.39 1dtkA15 LYS 6 HG3 -2.95 0.04 0.03 -0.04 1.46 -1.47 1dtkA15 LYS 6 HD2 -0.77 -0.02 0.01 -0.04 1.69 0.87 1dtkA15 LYS 6 HD3 -0.77 0.03 0.03 -0.04 1.68 0.92 1dtkA15 LYS 6 HE2 -0.25 -0.03 -0.00 -0.04 2.99 2.67 1dtkA15 LYS 6 HE3 -0.33 0.01 -0.01 -0.04 2.99 2.62 1dtkA15 LEU 7 H 0.04 0.52 -0.19 -0.55 8.37 8.19 1dtkA15 LEU 7 HA 0.03 0.00 0.39 -0.75 4.35 4.01 1dtkA15 LEU 7 HB2 0.13 0.03 0.20 -0.04 1.64 1.96 1dtkA15 LEU 7 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 1dtkA15 LEU 7 HG 0.02 -0.03 0.11 -0.04 1.64 1.70 1dtkA15 LEU 7 HD13 0.06 -0.06 0.12 -0.04 0.93 1.02 1dtkA15 LEU 7 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1dtkA15 PRO 8 HA 0.22 0.08 0.41 -0.51 4.44 4.64 1dtkA15 PRO 8 HB2 0.06 -0.06 0.13 -0.04 2.28 2.37 1dtkA15 PRO 8 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 1dtkA15 PRO 8 HG2 0.03 0.02 -0.12 -0.04 2.03 1.91 1dtkA15 PRO 8 HG3 0.04 0.05 0.04 -0.04 2.03 2.11 1dtkA15 PRO 8 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 1dtkA15 PRO 8 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 1dtkA15 LEU 9 H 0.05 0.11 0.09 -0.55 8.37 8.08 1dtkA15 LEU 9 HA -0.87 0.11 0.32 -0.75 4.35 3.16 1dtkA15 LEU 9 HB2 -0.16 0.00 0.10 -0.04 1.64 1.54 1dtkA15 LEU 9 HB3 -0.12 -0.01 0.21 -0.04 1.64 1.68 1dtkA15 LEU 9 HG -0.27 -0.06 -0.06 -0.04 1.64 1.21 1dtkA15 LEU 9 HD13 -1.39 0.02 -0.16 -0.04 0.93 -0.64 1dtkA15 LEU 9 HD23 -0.09 0.01 0.01 -0.04 0.89 0.78 1dtkA15 ARG 10 H -0.23 0.51 0.29 -0.55 8.46 8.48 1dtkA15 ARG 10 HA -0.01 0.07 0.48 -0.75 4.34 4.12 1dtkA15 ARG 10 HB2 -0.00 0.09 -0.06 -0.04 1.90 1.88 1dtkA15 ARG 10 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1dtkA15 ARG 10 HG2 0.02 -0.04 -0.33 -0.04 1.67 1.28 1dtkA15 ARG 10 HG3 0.08 0.05 -0.05 -0.04 1.67 1.71 1dtkA15 ARG 10 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1dtkA15 ARG 10 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1dtkA15 ILE 11 H 0.01 0.38 0.10 -0.55 8.25 8.20 1dtkA15 ILE 11 HA 0.42 0.05 0.46 -0.75 4.18 4.35 1dtkA15 ILE 11 HB 0.06 -0.02 0.13 -0.04 1.89 2.01 1dtkA15 ILE 11 HG12 -0.00 0.11 0.06 -0.04 1.49 1.61 1dtkA15 ILE 11 HG13 0.06 -0.00 0.04 -0.04 1.21 1.26 1dtkA15 ILE 11 HG23 0.08 0.06 0.05 -0.04 0.93 1.08 1dtkA15 ILE 11 HD13 0.15 0.03 -0.12 -0.04 0.88 0.90 1dtkA15 GLY 12 H 0.08 -0.00 -0.08 -0.55 8.43 7.88 1dtkA15 GLY 12 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 1dtkA15 GLY 12 HA3 0.14 0.16 0.31 -0.51 4.01 4.11 1dtkA15 PRO 13 HA -0.01 0.13 0.34 -0.51 4.44 4.39 1dtkA15 PRO 13 HB2 -0.00 0.01 0.19 -0.04 2.28 2.44 1dtkA15 PRO 13 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1dtkA15 PRO 13 HG2 0.00 -0.01 -0.03 -0.04 2.03 1.95 1dtkA15 PRO 13 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1dtkA15 PRO 13 HD2 0.04 0.17 0.20 -0.04 3.68 4.05 1dtkA15 PRO 13 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 1dtkA15 CYS 14 H -0.07 0.58 -0.32 -0.55 8.50 8.15 1dtkA15 CYS 14 HA -0.05 0.17 0.76 -0.75 4.58 4.70 1dtkA15 CYS 14 HB2 -0.17 -0.16 0.02 -0.04 2.97 2.62 1dtkA15 CYS 14 HB3 -0.14 0.03 -0.17 -0.04 2.97 2.64 1dtkA15 LYS 15 H -0.06 0.12 -0.01 -0.55 8.42 7.92 1dtkA15 LYS 15 HA -0.04 0.22 0.74 -0.75 4.32 4.49 1dtkA15 LYS 15 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 1dtkA15 LYS 15 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.66 1dtkA15 LYS 15 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1dtkA15 LYS 15 HG3 -0.03 0.02 0.05 -0.04 1.46 1.45 1dtkA15 LYS 15 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1dtkA15 LYS 15 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 1dtkA15 LYS 15 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 1dtkA15 LYS 15 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1dtkA15 ARG 16 H -0.10 0.21 -0.23 -0.55 8.46 7.80 1dtkA15 ARG 16 HA -0.06 0.13 0.71 -0.75 4.34 4.37 1dtkA15 ARG 16 HB2 -0.13 -0.05 -0.12 -0.04 1.90 1.56 1dtkA15 ARG 16 HB3 -0.09 0.04 0.09 -0.04 1.80 1.80 1dtkA15 ARG 16 HG2 -0.05 0.03 0.02 -0.04 1.67 1.62 1dtkA15 ARG 16 HG3 -0.06 0.00 -0.42 -0.04 1.67 1.15 1dtkA15 ARG 16 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.07 1dtkA15 ARG 16 HD3 -0.08 -0.12 -0.13 -0.04 3.22 2.86 1dtkA15 LYS 17 H -0.07 0.14 0.06 -0.55 8.42 7.99 1dtkA15 LYS 17 HA -0.09 0.19 0.72 -0.75 4.32 4.38 1dtkA15 LYS 17 HB2 -0.05 0.04 -0.21 -0.04 1.87 1.62 1dtkA15 LYS 17 HB3 -0.05 -0.04 0.11 -0.04 1.79 1.78 1dtkA15 LYS 17 HG2 -0.07 0.02 -0.15 -0.04 1.46 1.21 1dtkA15 LYS 17 HG3 -0.04 -0.01 -0.04 -0.04 1.46 1.33 1dtkA15 LYS 17 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 1dtkA15 LYS 17 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1dtkA15 LYS 17 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1dtkA15 LYS 17 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1dtkA15 ILE 18 H -0.12 0.84 0.14 -0.55 8.25 8.56 1dtkA15 ILE 18 HA -0.05 0.15 0.88 -0.75 4.18 4.40 1dtkA15 ILE 18 HB -0.04 0.03 -0.09 -0.04 1.89 1.74 1dtkA15 ILE 18 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 1dtkA15 ILE 18 HG13 -0.08 -0.07 -0.34 -0.04 1.21 0.68 1dtkA15 ILE 18 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 1dtkA15 ILE 18 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1dtkA15 PRO 19 HA -0.23 0.15 0.58 -0.51 4.44 4.43 1dtkA15 PRO 19 HB2 -0.11 0.02 0.08 -0.04 2.28 2.22 1dtkA15 PRO 19 HB3 -0.11 -0.00 0.12 -0.04 2.02 1.99 1dtkA15 PRO 19 HG2 -0.02 0.01 0.16 -0.04 2.03 2.14 1dtkA15 PRO 19 HG3 -0.03 0.02 0.11 -0.04 2.03 2.08 1dtkA15 PRO 19 HD2 -0.04 0.08 0.26 -0.04 3.68 3.94 1dtkA15 PRO 19 HD3 -0.06 0.17 0.15 -0.04 3.65 3.87 1dtkA15 SER 20 H -0.42 0.75 0.50 -0.55 8.46 8.75 1dtkA15 SER 20 HA 0.04 0.13 0.58 -0.75 4.49 4.48 1dtkA15 SER 20 HB2 -0.40 -0.05 -0.10 -0.04 3.95 3.36 1dtkA15 SER 20 HB3 0.10 0.00 0.10 -0.04 3.93 4.10 1dtkA15 PHE 21 H 0.45 0.73 0.33 -0.55 8.34 9.29 1dtkA15 PHE 21 HA 0.44 0.25 0.87 -0.75 4.62 5.42 1dtkA15 PHE 21 HB2 0.24 -0.04 -0.28 -0.04 3.15 3.04 1dtkA15 PHE 21 HB3 0.20 0.01 -0.16 -0.04 3.06 3.07 1dtkA15 PHE 21 HD2 0.12 0.07 -0.58 -0.04 7.28 6.85 1dtkA15 PHE 21 HE2 0.06 0.12 -0.05 -0.04 7.38 7.48 1dtkA15 PHE 21 HZ 0.05 0.04 -0.01 -0.04 7.32 7.35 1dtkA15 TYR 22 H 0.61 0.71 0.30 -0.55 8.29 9.37 1dtkA15 TYR 22 HA 0.52 0.06 0.41 -0.75 4.56 4.80 1dtkA15 TYR 22 HB2 0.12 0.22 0.10 -0.04 3.06 3.46 1dtkA15 TYR 22 HB3 0.06 -0.01 -0.17 -0.04 2.98 2.81 1dtkA15 TYR 22 HD2 -0.00 0.16 -0.19 -0.04 7.15 7.08 1dtkA15 TYR 22 HE2 -0.06 -0.02 -0.21 -0.04 6.85 6.53 1dtkA15 TYR 23 H 0.34 0.26 0.05 -0.55 8.29 8.38 1dtkA15 TYR 23 HA -0.22 0.16 0.73 -0.75 4.56 4.47 1dtkA15 TYR 23 HB2 0.04 -0.07 -0.10 -0.04 3.06 2.89 1dtkA15 TYR 23 HB3 0.13 0.10 0.15 -0.04 2.98 3.32 1dtkA15 TYR 23 HD2 0.08 0.02 -0.29 -0.04 7.15 6.93 1dtkA15 TYR 23 HE2 -0.11 0.02 -0.21 -0.04 6.85 6.51 1dtkA15 LYS 24 H -0.67 0.60 0.21 -0.55 8.42 8.01 1dtkA15 LYS 24 HA -0.17 0.12 0.62 -0.75 4.32 4.13 1dtkA15 LYS 24 HB2 -0.34 0.06 0.07 -0.04 1.87 1.62 1dtkA15 LYS 24 HB3 -0.30 0.03 0.20 -0.04 1.79 1.69 1dtkA15 LYS 24 HG2 -0.06 -0.27 -0.12 -0.04 1.46 0.97 1dtkA15 LYS 24 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 1dtkA15 LYS 24 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.60 1dtkA15 LYS 24 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 1dtkA15 LYS 24 HE2 0.14 -0.03 -0.01 -0.04 2.99 3.05 1dtkA15 LYS 24 HE3 0.15 0.04 -0.02 -0.04 2.99 3.12 1dtkA15 TRP 25 H 0.31 0.58 0.20 -0.55 7.97 8.52 1dtkA15 TRP 25 HA 0.11 0.04 0.33 -0.75 4.62 4.35 1dtkA15 TRP 25 HB2 0.18 0.35 0.22 -0.04 3.23 3.94 1dtkA15 TRP 25 HB3 0.08 -0.00 0.10 -0.04 3.23 3.37 1dtkA15 TRP 25 HD1 0.04 -0.03 -0.14 -0.04 7.22 7.05 1dtkA15 TRP 25 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 1dtkA15 TRP 25 HE3 0.13 0.14 -0.29 -0.04 7.59 7.53 1dtkA15 TRP 25 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.37 1dtkA15 TRP 25 HZ3 -0.10 0.13 -0.06 -0.04 7.13 7.05 1dtkA15 TRP 25 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 1dtkA15 LYS 26 H 0.14 0.07 -0.28 -0.55 8.42 7.80 1dtkA15 LYS 26 HA 0.03 0.10 0.34 -0.75 4.32 4.04 1dtkA15 LYS 26 HB2 0.11 -0.04 0.08 -0.04 1.87 1.97 1dtkA15 LYS 26 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 1dtkA15 LYS 26 HG2 0.08 0.02 0.05 -0.04 1.46 1.57 1dtkA15 LYS 26 HG3 0.06 -0.02 0.03 -0.04 1.46 1.48 1dtkA15 LYS 26 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1dtkA15 LYS 26 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1dtkA15 LYS 26 HE2 0.01 0.04 0.12 -0.04 2.99 3.12 1dtkA15 LYS 26 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1dtkA15 ALA 27 H -0.19 0.34 -0.43 -0.55 8.40 7.58 1dtkA15 ALA 27 HA -0.14 0.14 0.76 -0.75 4.34 4.34 1dtkA15 ALA 27 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.22 1dtkA15 LYS 28 H -0.43 0.33 0.07 -0.55 8.42 7.84 1dtkA15 LYS 28 HA -0.72 0.01 0.21 -0.75 4.32 3.06 1dtkA15 LYS 28 HB2 -0.28 0.13 0.11 -0.04 1.87 1.79 1dtkA15 LYS 28 HB3 -0.27 -0.06 0.17 -0.04 1.79 1.59 1dtkA15 LYS 28 HG2 -0.89 0.04 0.07 -0.04 1.46 0.63 1dtkA15 LYS 28 HG3 -0.46 0.04 -0.26 -0.04 1.46 0.75 1dtkA15 LYS 28 HD2 -0.32 -0.02 -0.06 -0.04 1.69 1.25 1dtkA15 LYS 28 HD3 -0.32 -0.05 -0.00 -0.04 1.68 1.27 1dtkA15 LYS 28 HE2 -0.97 0.04 -0.01 -0.04 2.99 2.01 1dtkA15 LYS 28 HE3 -0.35 -0.05 -0.01 -0.04 2.99 2.53 1dtkA15 GLN 29 H -0.80 0.24 -0.08 -0.55 8.47 7.29 1dtkA15 GLN 29 HA -0.30 0.11 0.66 -0.75 4.36 4.08 1dtkA15 GLN 29 HB2 -0.20 0.14 -0.32 -0.04 2.15 1.73 1dtkA15 GLN 29 HB3 -0.22 -0.03 -0.15 -0.04 2.02 1.57 1dtkA15 GLN 29 HG2 -0.09 0.22 -0.05 -0.04 2.40 2.44 1dtkA15 GLN 29 HG3 -0.08 -0.10 0.12 -0.04 2.39 2.29 1dtkA15 GLN 29 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.76 1dtkA15 GLN 29 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 1dtkA15 CYS 30 H -0.06 0.14 0.10 -0.55 8.50 8.14 1dtkA15 CYS 30 HA -0.02 0.20 0.69 -0.75 4.58 4.70 1dtkA15 CYS 30 HB2 0.01 -0.02 0.09 -0.04 2.97 3.00 1dtkA15 CYS 30 HB3 0.06 -0.02 -0.07 -0.04 2.97 2.90 1dtkA15 LEU 31 H 0.08 0.75 0.42 -0.55 8.37 9.07 1dtkA15 LEU 31 HA 0.17 0.14 0.85 -0.75 4.35 4.75 1dtkA15 LEU 31 HB2 0.09 -0.03 0.02 -0.04 1.64 1.68 1dtkA15 LEU 31 HB3 0.12 0.09 0.06 -0.04 1.64 1.87 1dtkA15 LEU 31 HG -0.16 -0.02 -0.60 -0.04 1.64 0.82 1dtkA15 LEU 31 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1dtkA15 LEU 31 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.78 1dtkA15 PRO 32 HA -0.60 0.17 0.77 -0.51 4.44 4.27 1dtkA15 PRO 32 HB2 -0.20 0.06 0.03 -0.04 2.28 2.12 1dtkA15 PRO 32 HB3 -0.44 -0.03 0.12 -0.04 2.02 1.63 1dtkA15 PRO 32 HG2 0.05 0.04 0.05 -0.04 2.03 2.13 1dtkA15 PRO 32 HG3 0.08 0.02 0.08 -0.04 2.03 2.17 1dtkA15 PRO 32 HD2 0.13 0.11 0.26 -0.04 3.68 4.14 1dtkA15 PRO 32 HD3 0.27 0.10 0.19 -0.04 3.65 4.17 1dtkA15 PHE 33 H -0.17 0.79 0.43 -0.55 8.34 8.85 1dtkA15 PHE 33 HA -0.04 0.05 0.20 -0.75 4.62 4.08 1dtkA15 PHE 33 HB2 -0.05 -0.04 0.11 -0.04 3.15 3.13 1dtkA15 PHE 33 HB3 0.05 0.15 -0.16 -0.04 3.06 3.05 1dtkA15 PHE 33 HD2 0.03 0.02 -0.35 -0.04 7.28 6.94 1dtkA15 PHE 33 HE2 0.08 0.04 -0.38 -0.04 7.38 7.07 1dtkA15 PHE 33 HZ -0.04 0.05 -0.20 -0.04 7.32 7.09 1dtkA15 ASP 34 H 0.03 0.23 0.07 -0.55 8.40 8.18 1dtkA15 ASP 34 HA -0.37 0.16 0.72 -0.75 4.63 4.39 1dtkA15 ASP 34 HB2 -0.05 -0.03 0.09 -0.04 2.71 2.68 1dtkA15 ASP 34 HB3 -0.11 0.08 -0.09 -0.04 2.70 2.54 1dtkA15 TYR 35 H -0.40 0.72 0.18 -0.55 8.29 8.23 1dtkA15 TYR 35 HA -0.01 0.12 0.70 -0.75 4.56 4.62 1dtkA15 TYR 35 HB2 -0.28 -0.04 -0.02 -0.04 3.06 2.69 1dtkA15 TYR 35 HB3 -0.23 0.12 -0.02 -0.04 2.98 2.81 1dtkA15 TYR 35 HD2 0.05 0.13 -0.06 -0.04 7.15 7.23 1dtkA15 TYR 35 HE2 0.01 0.12 -0.25 -0.04 6.85 6.69 1dtkA15 SER 36 H -0.38 0.68 0.24 -0.55 8.46 8.46 1dtkA15 SER 36 HA -0.22 0.31 0.36 -0.75 4.49 4.19 1dtkA15 SER 36 HB2 -0.18 -0.21 -0.06 -0.04 3.95 3.46 1dtkA15 SER 36 HB3 -0.13 0.19 0.07 -0.04 3.93 4.02 1dtkA15 GLY 37 H -1.13 0.17 -0.01 -0.55 8.43 6.92 1dtkA15 GLY 37 HA2 -0.39 0.07 0.23 -0.51 4.01 3.41 1dtkA15 GLY 37 HA3 -0.25 0.07 0.32 -0.51 4.01 3.64 1dtkA15 CYS 38 H -0.27 0.14 0.08 -0.55 8.50 7.90 1dtkA15 CYS 38 HA 0.09 0.16 0.83 -0.75 4.58 4.91 1dtkA15 CYS 38 HB2 0.01 0.01 0.02 -0.04 2.97 2.97 1dtkA15 CYS 38 HB3 -0.02 0.05 -0.13 -0.04 2.97 2.83 1dtkA15 GLY 39 H 0.09 0.16 0.11 -0.55 8.43 8.25 1dtkA15 GLY 39 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 1dtkA15 GLY 39 HA3 0.06 0.04 0.42 -0.51 4.01 4.02 1dtkA15 GLY 40 H 0.31 -0.04 -0.32 -0.55 8.43 7.83 1dtkA15 GLY 40 HA2 0.17 0.25 0.43 -0.51 4.01 4.35 1dtkA15 GLY 40 HA3 -0.20 0.02 0.23 -0.51 4.01 3.55 1dtkA15 ASN 41 H -0.15 0.26 0.04 -0.55 8.53 8.14 1dtkA15 ASN 41 HA -0.07 0.14 0.45 -0.75 4.76 4.52 1dtkA15 ASN 41 HB2 -0.03 -0.13 0.18 -0.04 2.88 2.87 1dtkA15 ASN 41 HB3 -0.01 0.17 -0.12 -0.04 2.79 2.79 1dtkA15 ASN 41 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1dtkA15 ASN 41 HD22 0.05 0.22 -0.04 -0.04 7.74 7.93 1dtkA15 ALA 42 H -0.13 0.16 0.13 -0.55 8.40 8.02 1dtkA15 ALA 42 HA -0.35 0.16 0.51 -0.75 4.34 3.91 1dtkA15 ALA 42 HB3 -0.78 0.01 0.09 -0.04 1.41 0.69 1dtkA15 ASN 43 H 0.00 0.04 -0.30 -0.55 8.53 7.73 1dtkA15 ASN 43 HA 0.27 0.08 0.46 -0.75 4.76 4.82 1dtkA15 ASN 43 HB2 0.26 0.10 0.08 -0.04 2.88 3.28 1dtkA15 ASN 43 HB3 0.22 0.04 0.16 -0.04 2.79 3.17 1dtkA15 ASN 43 HD21 0.32 0.51 0.17 -0.04 7.03 7.98 1dtkA15 ASN 43 HD22 0.37 0.40 0.29 -0.04 7.74 8.76 1dtkA15 ARG 44 H -0.58 0.62 -0.14 -0.55 8.46 7.82 1dtkA15 ARG 44 HA 0.25 0.23 0.71 -0.75 4.34 4.78 1dtkA15 ARG 44 HB2 -0.07 0.01 -0.38 -0.04 1.90 1.42 1dtkA15 ARG 44 HB3 -0.24 0.04 -0.08 -0.04 1.80 1.48 1dtkA15 ARG 44 HG2 -0.07 -0.02 -0.22 -0.04 1.67 1.32 1dtkA15 ARG 44 HG3 0.19 0.03 -0.03 -0.04 1.67 1.83 1dtkA15 ARG 44 HD2 -0.57 0.00 -0.11 -0.04 3.22 2.50 1dtkA15 ARG 44 HD3 -0.61 0.03 -0.08 -0.04 3.22 2.52 1dtkA15 PHE 45 H 0.44 0.76 0.34 -0.55 8.34 9.32 1dtkA15 PHE 45 HA 0.10 0.12 0.80 -0.75 4.62 4.88 1dtkA15 PHE 45 HB2 0.22 0.05 -0.00 -0.04 3.15 3.38 1dtkA15 PHE 45 HB3 0.11 -0.13 0.07 -0.04 3.06 3.06 1dtkA15 PHE 45 HD2 0.17 0.05 -0.19 -0.04 7.28 7.27 1dtkA15 PHE 45 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.39 1dtkA15 PHE 45 HZ 0.19 0.01 -0.07 -0.04 7.32 7.41 1dtkA15 LYS 46 H 0.21 0.17 0.18 -0.55 8.42 8.43 1dtkA15 LYS 46 HA 0.21 0.21 0.63 -0.75 4.32 4.62 1dtkA15 LYS 46 HB2 0.10 0.06 0.13 -0.04 1.87 2.12 1dtkA15 LYS 46 HB3 0.12 -0.05 0.12 -0.04 1.79 1.95 1dtkA15 LYS 46 HG2 0.12 -0.06 -0.09 -0.04 1.46 1.39 1dtkA15 LYS 46 HG3 0.13 0.09 0.16 -0.04 1.46 1.80 1dtkA15 LYS 46 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1dtkA15 LYS 46 HD3 0.07 -0.01 0.02 -0.04 1.68 1.71 1dtkA15 LYS 46 HE2 0.06 0.06 0.05 -0.04 2.99 3.11 1dtkA15 LYS 46 HE3 0.06 0.00 0.03 -0.04 2.99 3.04 1dtkA15 THR 47 H 0.23 0.06 -0.24 -0.55 8.28 7.78 1dtkA15 THR 47 HA -0.21 0.24 0.75 -0.75 4.39 4.41 1dtkA15 THR 47 HB -0.14 -0.11 0.05 -0.04 4.32 4.08 1dtkA15 THR 47 HG23 0.04 0.05 -0.16 -0.04 1.22 1.11 1dtkA15 ILE 48 H -1.17 0.25 0.09 -0.55 8.25 6.87 1dtkA15 ILE 48 HA -0.46 0.11 0.44 -0.75 4.18 3.51 1dtkA15 ILE 48 HB -1.25 0.07 0.05 -0.04 1.89 0.72 1dtkA15 ILE 48 HG12 0.00 -0.03 -0.17 -0.04 1.49 1.25 1dtkA15 ILE 48 HG13 0.02 0.09 -0.09 -0.04 1.21 1.19 1dtkA15 ILE 48 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 1dtkA15 ILE 48 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 1dtkA15 GLU 49 H -0.28 0.09 -0.14 -0.55 8.60 7.72 1dtkA15 GLU 49 HA -0.14 0.14 0.33 -0.75 4.29 3.86 1dtkA15 GLU 49 HB2 -0.08 0.10 0.00 -0.04 2.09 2.08 1dtkA15 GLU 49 HB3 -0.10 0.05 0.04 -0.04 1.99 1.94 1dtkA15 GLU 49 HG2 -0.09 -0.13 -0.01 -0.04 2.34 2.07 1dtkA15 GLU 49 HG3 -0.06 0.10 -0.02 -0.04 2.34 2.32 1dtkA15 GLU 50 H -0.11 0.01 -0.36 -0.55 8.60 7.58 1dtkA15 GLU 50 HA -0.06 0.12 0.35 -0.75 4.29 3.94 1dtkA15 GLU 50 HB2 0.06 -0.11 0.09 -0.04 2.09 2.10 1dtkA15 GLU 50 HB3 0.20 0.06 -0.03 -0.04 1.99 2.18 1dtkA15 GLU 50 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 1dtkA15 GLU 50 HG3 0.15 -0.01 0.03 -0.04 2.34 2.47 1dtkA15 CYS 51 H -0.37 0.34 -0.26 -0.55 8.50 7.66 1dtkA15 CYS 51 HA -2.13 0.04 0.26 -0.75 4.58 1.99 1dtkA15 CYS 51 HB2 -0.37 0.01 -0.10 -0.04 2.97 2.47 1dtkA15 CYS 51 HB3 -0.21 0.06 0.03 -0.04 2.97 2.81 1dtkA15 ARG 52 H -0.23 0.73 -0.13 -0.55 8.46 8.28 1dtkA15 ARG 52 HA -0.08 -0.02 0.26 -0.75 4.34 3.75 1dtkA15 ARG 52 HB2 -0.09 0.00 0.05 -0.04 1.90 1.82 1dtkA15 ARG 52 HB3 -0.10 0.06 0.04 -0.04 1.80 1.76 1dtkA15 ARG 52 HG2 -0.05 -0.08 -0.13 -0.04 1.67 1.37 1dtkA15 ARG 52 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 1dtkA15 ARG 52 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1dtkA15 ARG 52 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.13 1dtkA15 ARG 53 H -0.15 0.57 -0.23 -0.55 8.46 8.10 1dtkA15 ARG 53 HA -0.06 0.07 0.21 -0.75 4.34 3.81 1dtkA15 ARG 53 HB2 -0.07 0.04 0.08 -0.04 1.90 1.91 1dtkA15 ARG 53 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 1dtkA15 ARG 53 HG2 -0.03 -0.09 -0.04 -0.04 1.67 1.48 1dtkA15 ARG 53 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1dtkA15 ARG 53 HD2 -0.04 0.11 -0.00 -0.04 3.22 3.25 1dtkA15 ARG 53 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1dtkA15 THR 54 H -0.18 0.39 -0.38 -0.55 8.28 7.55 1dtkA15 THR 54 HA -0.02 0.02 0.55 -0.75 4.39 4.18 1dtkA15 THR 54 HB -0.17 0.07 0.11 -0.04 4.32 4.29 1dtkA15 THR 54 HG23 0.17 -0.04 -0.12 -0.04 1.22 1.19 1dtkA15 CYS 55 H -0.19 0.49 0.01 -0.55 8.50 8.25 1dtkA15 CYS 55 HA -0.19 -0.00 0.34 -0.75 4.58 3.97 1dtkA15 CYS 55 HB2 -0.45 -0.06 -0.01 -0.04 2.97 2.41 1dtkA15 CYS 55 HB3 -0.64 0.04 0.01 -0.04 2.97 2.34 1dtkA15 VAL 56 H -0.10 0.44 0.02 -0.55 8.24 8.05 1dtkA15 VAL 56 HA -0.04 0.11 0.65 -0.75 4.13 4.09 1dtkA15 VAL 56 HB -0.03 0.04 0.10 -0.04 2.12 2.18 1dtkA15 VAL 56 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 1dtkA15 VAL 56 HG23 0.08 0.00 -0.08 -0.04 0.95 0.92 1dtkA15 GLY 57 H -0.03 0.03 0.02 -0.55 8.43 7.90 1dtkA15 GLY 57 HA2 -0.04 0.29 0.25 -0.51 4.01 4.00 1dtkA15 GLY 57 HA3 -0.03 0.01 0.20 -0.51 4.01 3.68