============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 15 0.840 -8.029 -5.830 -4.659 -99.200 -91.000 TRP 28 1.040 -3.397 13.308 0.869 -99.200 -91.000 TRP6 28 1.020 -2.075 11.654 -0.171 -99.200 -91.000 TRP 30 1.040 0.463 12.308 3.934 -99.200 -91.000 TRP6 30 1.020 2.425 12.735 5.172 -99.200 -91.000 HIS 48 0.900 5.646 -2.489 6.896 -99.200 -91.000 TRP 51 1.040 1.997 1.640 9.572 -99.200 -91.000 TRP6 51 1.020 2.166 3.956 9.157 -99.200 -91.000 TRP 56 1.040 3.252 9.278 -3.313 -99.200 -91.000 TRP6 56 1.020 0.984 8.979 -3.892 -99.200 -91.000 TYR 64 0.840 1.454 8.281 2.208 -99.200 -91.000 PHE 72 1.000 -8.666 0.624 5.331 -99.200 -91.000 TYR 80 0.840 -4.536 -1.979 -9.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A17 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dk3A17 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 2dk3A17 SER 2 H -0.00 0.09 0.03 -0.55 8.46 8.04 2dk3A17 SER 2 HA -0.01 0.17 0.74 -0.75 4.49 4.65 2dk3A17 SER 2 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2dk3A17 SER 2 HB3 -0.00 -0.03 0.21 -0.04 3.93 4.06 2dk3A17 SER 3 H -0.01 0.39 0.17 -0.55 8.46 8.47 2dk3A17 SER 3 HA -0.01 0.15 0.80 -0.75 4.49 4.68 2dk3A17 SER 3 HB2 -0.01 0.08 -0.11 -0.04 3.95 3.87 2dk3A17 SER 3 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.79 2dk3A17 GLY 4 H -0.01 0.10 -0.00 -0.55 8.43 7.97 2dk3A17 GLY 4 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 2dk3A17 GLY 4 HA3 -0.01 0.19 0.61 -0.51 4.01 4.29 2dk3A17 SER 5 H -0.01 0.21 0.08 -0.55 8.46 8.19 2dk3A17 SER 5 HA 0.00 0.20 0.96 -0.75 4.49 4.90 2dk3A17 SER 5 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 2dk3A17 SER 5 HB3 0.01 0.02 -0.03 -0.04 3.93 3.90 2dk3A17 SER 6 H 0.01 0.22 0.02 -0.55 8.46 8.16 2dk3A17 SER 6 HA 0.02 0.06 0.41 -0.75 4.49 4.23 2dk3A17 SER 6 HB2 0.01 0.04 0.06 -0.04 3.95 4.03 2dk3A17 SER 6 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 2dk3A17 GLY 7 H 0.03 0.27 0.20 -0.55 8.43 8.38 2dk3A17 GLY 7 HA2 0.03 0.10 0.68 -0.51 4.01 4.31 2dk3A17 GLY 7 HA3 0.03 0.06 0.13 -0.51 4.01 3.72 2dk3A17 VAL 8 H 0.02 0.23 0.14 -0.55 8.24 8.08 2dk3A17 VAL 8 HA 0.01 0.11 0.31 -0.75 4.13 3.81 2dk3A17 VAL 8 HB 0.01 0.06 0.02 -0.04 2.12 2.17 2dk3A17 VAL 8 HG13 0.02 0.03 0.07 -0.04 0.97 1.04 2dk3A17 VAL 8 HG23 0.03 -0.00 0.07 -0.04 0.95 1.01 2dk3A17 ARG 9 H 0.03 -0.11 -0.18 -0.55 8.46 7.65 2dk3A17 ARG 9 HA -0.06 0.28 0.95 -0.75 4.34 4.75 2dk3A17 ARG 9 HB2 0.03 0.06 -0.07 -0.04 1.90 1.88 2dk3A17 ARG 9 HB3 0.10 -0.02 0.01 -0.04 1.80 1.85 2dk3A17 ARG 9 HG2 -0.10 -0.06 -0.04 -0.04 1.67 1.43 2dk3A17 ARG 9 HG3 -0.08 0.04 0.11 -0.04 1.67 1.70 2dk3A17 ARG 9 HD2 0.23 0.00 -0.03 -0.04 3.22 3.38 2dk3A17 ARG 9 HD3 0.34 -0.01 -0.01 -0.04 3.22 3.49 2dk3A17 SER 10 H 0.06 -0.10 -0.09 -0.55 8.46 7.78 2dk3A17 SER 10 HA 0.13 0.14 0.60 -0.75 4.49 4.60 2dk3A17 SER 10 HB2 0.11 0.05 0.18 -0.04 3.95 4.26 2dk3A17 SER 10 HB3 0.15 0.03 0.10 -0.04 3.93 4.16 2dk3A17 GLN 11 H -0.04 0.42 -0.65 -0.55 8.47 7.65 2dk3A17 GLN 11 HA 0.08 0.19 0.79 -0.75 4.36 4.66 2dk3A17 GLN 11 HB2 0.05 0.18 0.02 -0.04 2.15 2.36 2dk3A17 GLN 11 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2dk3A17 GLN 11 HG2 0.21 -0.02 -0.27 -0.04 2.40 2.28 2dk3A17 GLN 11 HG3 0.26 -0.01 -0.01 -0.04 2.39 2.59 2dk3A17 GLN 11 HE21 0.09 -0.04 -0.02 -0.04 6.97 6.96 2dk3A17 GLN 11 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 2dk3A17 VAL 12 H -0.05 0.21 0.14 -0.55 8.24 7.99 2dk3A17 VAL 12 HA 0.14 0.13 0.40 -0.75 4.13 4.05 2dk3A17 VAL 12 HB -0.14 0.06 0.19 -0.04 2.12 2.19 2dk3A17 VAL 12 HG13 -0.21 0.01 0.07 -0.04 0.97 0.79 2dk3A17 VAL 12 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.85 2dk3A17 LEU 13 H 0.08 0.07 -0.50 -0.55 8.37 7.47 2dk3A17 LEU 13 HA 0.10 0.03 0.35 -0.75 4.35 4.08 2dk3A17 LEU 13 HB2 0.09 0.14 -0.09 -0.04 1.64 1.74 2dk3A17 LEU 13 HB3 0.08 0.02 0.05 -0.04 1.64 1.75 2dk3A17 LEU 13 HG 0.26 -0.11 0.02 -0.04 1.64 1.76 2dk3A17 LEU 13 HD13 0.18 0.00 0.04 -0.04 0.93 1.11 2dk3A17 LEU 13 HD23 0.23 -0.00 0.08 -0.04 0.89 1.15 2dk3A17 LYS 14 H 0.10 0.55 -0.54 -0.55 8.42 7.97 2dk3A17 LYS 14 HA -0.06 0.06 0.47 -0.75 4.32 4.04 2dk3A17 LYS 14 HB2 -0.40 0.09 0.09 -0.04 1.87 1.61 2dk3A17 LYS 14 HB3 -0.26 -0.04 0.11 -0.04 1.79 1.55 2dk3A17 LYS 14 HG2 -0.05 -0.07 0.10 -0.04 1.46 1.40 2dk3A17 LYS 14 HG3 0.01 -0.05 0.12 -0.04 1.46 1.50 2dk3A17 LYS 14 HD2 0.02 0.03 0.22 -0.04 1.69 1.91 2dk3A17 LYS 14 HD3 0.05 0.05 0.21 -0.04 1.68 1.95 2dk3A17 LYS 14 HE2 -0.08 -0.08 0.05 -0.04 2.99 2.84 2dk3A17 LYS 14 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2dk3A17 TYR 15 H 0.28 0.49 -0.23 -0.55 8.29 8.29 2dk3A17 TYR 15 HA 0.04 0.17 0.79 -0.75 4.56 4.81 2dk3A17 TYR 15 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 2dk3A17 TYR 15 HB3 0.09 -0.05 0.15 -0.04 2.98 3.13 2dk3A17 TYR 15 HD2 0.08 0.00 0.14 -0.04 7.15 7.33 2dk3A17 TYR 15 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 2dk3A17 MET 16 H 0.09 0.21 -0.36 -0.55 8.47 7.86 2dk3A17 MET 16 HA -0.00 0.03 0.43 -0.75 4.52 4.22 2dk3A17 MET 16 HB2 0.04 0.19 0.25 -0.04 2.15 2.59 2dk3A17 MET 16 HB3 0.02 -0.10 0.12 -0.04 2.03 2.03 2dk3A17 MET 16 HG2 0.08 0.15 -0.19 -0.04 2.63 2.63 2dk3A17 MET 16 HG3 0.06 -0.08 -0.05 -0.04 2.56 2.45 2dk3A17 MET 16 HE3 -0.02 0.06 -0.24 -0.04 2.10 1.86 2dk3A17 VAL 17 H 0.00 0.55 0.21 -0.55 8.24 8.45 2dk3A17 VAL 17 HA 0.01 0.16 0.81 -0.75 4.13 4.36 2dk3A17 VAL 17 HB 0.02 0.06 -0.14 -0.04 2.12 2.02 2dk3A17 VAL 17 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2dk3A17 VAL 17 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 2dk3A17 PRO 18 HA -0.03 -0.10 -0.24 -0.51 4.44 3.57 2dk3A17 PRO 18 HB2 -0.00 0.11 -0.03 -0.04 2.28 2.32 2dk3A17 PRO 18 HB3 0.00 -0.03 -0.78 -0.04 2.02 1.18 2dk3A17 PRO 18 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2dk3A17 PRO 18 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.96 2dk3A17 PRO 18 HD2 0.01 0.12 0.05 -0.04 3.68 3.83 2dk3A17 PRO 18 HD3 0.02 0.07 -0.13 -0.04 3.65 3.56 2dk3A17 GLY 19 H -0.05 0.23 0.27 -0.55 8.43 8.34 2dk3A17 GLY 19 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2dk3A17 GLY 19 HA3 0.00 0.13 0.79 -0.51 4.01 4.42 2dk3A17 ALA 20 H -0.05 0.19 0.19 -0.55 8.40 8.19 2dk3A17 ALA 20 HA 0.09 0.18 0.73 -0.75 4.34 4.59 2dk3A17 ALA 20 HB3 -0.18 -0.02 0.15 -0.04 1.41 1.32 2dk3A17 ARG 21 H -0.68 0.14 0.19 -0.55 8.46 7.56 2dk3A17 ARG 21 HA -0.17 0.29 1.02 -0.75 4.34 4.73 2dk3A17 ARG 21 HB2 -0.13 -0.09 0.11 -0.04 1.90 1.74 2dk3A17 ARG 21 HB3 -0.06 0.04 0.07 -0.04 1.80 1.81 2dk3A17 ARG 21 HG2 0.09 -0.03 -0.16 -0.04 1.67 1.53 2dk3A17 ARG 21 HG3 0.15 -0.01 -0.03 -0.04 1.67 1.75 2dk3A17 ARG 21 HD2 -0.01 0.04 0.04 -0.04 3.22 3.26 2dk3A17 ARG 21 HD3 -0.02 0.09 -0.05 -0.04 3.22 3.20 2dk3A17 VAL 22 H -0.18 0.42 0.15 -0.55 8.24 8.09 2dk3A17 VAL 22 HA -0.14 0.21 0.62 -0.75 4.13 4.08 2dk3A17 VAL 22 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 2dk3A17 VAL 22 HG13 -0.19 -0.03 -0.45 -0.04 0.97 0.26 2dk3A17 VAL 22 HG23 -0.35 -0.05 -0.30 -0.04 0.95 0.21 2dk3A17 ILE 23 H 0.00 0.72 0.25 -0.55 8.25 8.67 2dk3A17 ILE 23 HA 0.25 0.07 0.86 -0.75 4.18 4.61 2dk3A17 ILE 23 HB -0.06 0.02 0.16 -0.04 1.89 1.97 2dk3A17 ILE 23 HG12 -0.02 -0.05 -0.29 -0.04 1.49 1.08 2dk3A17 ILE 23 HG13 -0.01 -0.00 -0.23 -0.04 1.21 0.93 2dk3A17 ILE 23 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 2dk3A17 ILE 23 HD13 -0.04 0.03 -0.05 -0.04 0.88 0.78 2dk3A17 ARG 24 H -0.27 0.16 0.20 -0.55 8.46 8.00 2dk3A17 ARG 24 HA 0.22 0.04 0.53 -0.75 4.34 4.37 2dk3A17 ARG 24 HB2 -1.32 0.08 0.09 -0.04 1.90 0.71 2dk3A17 ARG 24 HB3 -2.70 -0.09 0.16 -0.04 1.80 -0.87 2dk3A17 ARG 24 HG2 -0.86 -0.01 0.12 -0.04 1.67 0.88 2dk3A17 ARG 24 HG3 -0.44 -0.08 0.22 -0.04 1.67 1.33 2dk3A17 ARG 24 HD2 -0.22 0.23 -0.27 -0.04 3.22 2.92 2dk3A17 ARG 24 HD3 -0.41 0.01 0.03 -0.04 3.22 2.81 2dk3A17 GLY 25 H 0.46 0.58 0.27 -0.55 8.43 9.19 2dk3A17 GLY 25 HA2 0.08 0.16 0.61 -0.51 4.01 4.35 2dk3A17 GLY 25 HA3 0.19 0.01 0.19 -0.51 4.01 3.89 2dk3A17 LEU 26 H 0.14 0.18 0.14 -0.55 8.37 8.28 2dk3A17 LEU 26 HA 0.10 0.19 0.63 -0.75 4.35 4.51 2dk3A17 LEU 26 HB2 0.10 -0.04 0.17 -0.04 1.64 1.84 2dk3A17 LEU 26 HB3 0.07 0.03 0.03 -0.04 1.64 1.72 2dk3A17 LEU 26 HG 0.06 -0.02 0.03 -0.04 1.64 1.66 2dk3A17 LEU 26 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 2dk3A17 LEU 26 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2dk3A17 ASP 27 H 0.16 0.20 -0.01 -0.55 8.40 8.21 2dk3A17 ASP 27 HA 0.08 0.17 0.44 -0.75 4.63 4.57 2dk3A17 ASP 27 HB2 0.07 -0.02 -0.04 -0.04 2.71 2.68 2dk3A17 ASP 27 HB3 0.08 -0.04 -0.13 -0.04 2.70 2.57 2dk3A17 TRP 28 H 0.30 0.62 -0.86 -0.55 7.97 7.49 2dk3A17 TRP 28 HA 0.24 0.04 0.70 -0.75 4.62 4.83 2dk3A17 TRP 28 HB2 0.16 0.00 -0.06 -0.04 3.23 3.29 2dk3A17 TRP 28 HB3 0.09 0.14 0.16 -0.04 3.23 3.57 2dk3A17 TRP 28 HD1 0.10 0.11 0.12 -0.04 7.22 7.50 2dk3A17 TRP 28 HE1 0.14 0.13 -0.25 -0.04 10.20 10.18 2dk3A17 TRP 28 HE3 0.31 0.10 0.06 -0.04 7.59 8.02 2dk3A17 TRP 28 HZ2 -0.25 -0.24 -0.08 -0.04 7.44 6.83 2dk3A17 TRP 28 HZ3 0.28 0.01 -0.16 -0.04 7.13 7.22 2dk3A17 TRP 28 HH2 -0.84 -0.02 -0.09 -0.04 7.19 6.20 2dk3A17 LYS 29 H -0.40 0.26 0.04 -0.55 8.42 7.77 2dk3A17 LYS 29 HA -0.21 0.20 0.59 -0.75 4.32 4.15 2dk3A17 LYS 29 HB2 -0.46 0.01 0.17 -0.04 1.87 1.54 2dk3A17 LYS 29 HB3 -0.31 0.01 0.00 -0.04 1.79 1.46 2dk3A17 LYS 29 HG2 -0.53 0.00 0.03 -0.04 1.46 0.93 2dk3A17 LYS 29 HG3 -0.99 -0.03 0.04 -0.04 1.46 0.44 2dk3A17 LYS 29 HD2 -2.81 -0.03 -0.21 -0.04 1.69 -1.40 2dk3A17 LYS 29 HD3 -0.96 0.01 0.09 -0.04 1.68 0.78 2dk3A17 LYS 29 HE2 -0.55 0.01 0.01 -0.04 2.99 2.42 2dk3A17 LYS 29 HE3 -1.17 -0.02 -0.01 -0.04 2.99 1.75 2dk3A17 TRP 30 H -0.61 0.21 -0.77 -0.55 7.97 6.25 2dk3A17 TRP 30 HA -0.20 0.19 0.88 -0.75 4.62 4.74 2dk3A17 TRP 30 HB2 -1.41 0.01 -0.09 -0.04 3.23 1.70 2dk3A17 TRP 30 HB3 -0.29 -0.08 -0.05 -0.04 3.23 2.76 2dk3A17 TRP 30 HD1 -1.58 -0.01 -0.07 -0.04 7.22 5.51 2dk3A17 TRP 30 HE1 -0.82 -0.02 -0.03 -0.04 10.20 9.29 2dk3A17 TRP 30 HE3 -0.17 -0.05 -0.00 -0.04 7.59 7.32 2dk3A17 TRP 30 HZ2 -0.40 0.02 -0.01 -0.04 7.44 7.01 2dk3A17 TRP 30 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.97 2dk3A17 TRP 30 HH2 -0.15 0.01 -0.01 -0.04 7.19 6.99 2dk3A17 ARG 31 H 0.26 0.10 0.05 -0.55 8.46 8.31 2dk3A17 ARG 31 HA 0.25 0.25 0.73 -0.75 4.34 4.81 2dk3A17 ARG 31 HB2 0.13 -0.09 0.16 -0.04 1.90 2.06 2dk3A17 ARG 31 HB3 0.10 0.06 0.01 -0.04 1.80 1.93 2dk3A17 ARG 31 HG2 0.08 -0.01 -0.13 -0.04 1.67 1.57 2dk3A17 ARG 31 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 2dk3A17 ARG 31 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 2dk3A17 ARG 31 HD3 0.10 0.04 0.00 -0.04 3.22 3.32 2dk3A17 ASP 32 H 0.14 0.15 -0.01 -0.55 8.40 8.13 2dk3A17 ASP 32 HA 0.08 0.19 0.82 -0.75 4.63 4.96 2dk3A17 ASP 32 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 2dk3A17 ASP 32 HB3 0.04 0.07 -0.08 -0.04 2.70 2.69 2dk3A17 GLN 33 H 0.16 0.16 -0.22 -0.55 8.47 8.03 2dk3A17 GLN 33 HA -0.10 0.22 0.60 -0.75 4.36 4.33 2dk3A17 GLN 33 HB2 -0.14 -0.05 -0.01 -0.04 2.15 1.91 2dk3A17 GLN 33 HB3 -0.41 0.09 -0.12 -0.04 2.02 1.53 2dk3A17 GLN 33 HG2 -0.01 -0.09 -0.12 -0.04 2.40 2.13 2dk3A17 GLN 33 HG3 -0.92 0.00 -0.07 -0.04 2.39 1.36 2dk3A17 GLN 33 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.80 2dk3A17 GLN 33 HE22 -0.10 0.04 -0.04 -0.04 7.69 7.55 2dk3A17 ASP 34 H -0.35 0.01 -0.03 -0.55 8.40 7.48 2dk3A17 ASP 34 HA -1.00 0.05 0.38 -0.75 4.63 3.30 2dk3A17 ASP 34 HB2 -0.34 0.02 -0.16 -0.04 2.71 2.19 2dk3A17 ASP 34 HB3 -1.81 -0.04 0.02 -0.04 2.70 0.83 2dk3A17 GLY 35 H -0.14 -0.06 -0.29 -0.55 8.43 7.39 2dk3A17 GLY 35 HA2 -0.03 0.05 0.11 -0.51 4.01 3.63 2dk3A17 GLY 35 HA3 -0.01 0.23 0.71 -0.51 4.01 4.43 2dk3A17 SER 36 H -0.00 0.17 0.05 -0.55 8.46 8.13 2dk3A17 SER 36 HA -0.02 0.02 0.53 -0.75 4.49 4.26 2dk3A17 SER 36 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 2dk3A17 SER 36 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 2dk3A17 PRO 37 HA -0.01 -0.03 0.38 -0.51 4.44 4.27 2dk3A17 PRO 37 HB2 -0.01 0.11 0.03 -0.04 2.28 2.37 2dk3A17 PRO 37 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2dk3A17 PRO 37 HG2 -0.00 0.10 0.05 -0.04 2.03 2.13 2dk3A17 PRO 37 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 2dk3A17 PRO 37 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 2dk3A17 PRO 37 HD3 0.00 0.05 0.20 -0.04 3.65 3.86 2dk3A17 GLN 38 H -0.03 0.02 0.16 -0.55 8.47 8.07 2dk3A17 GLN 38 HA -0.08 0.05 0.43 -0.75 4.36 4.01 2dk3A17 GLN 38 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.17 2dk3A17 GLN 38 HB3 -0.09 0.05 0.04 -0.04 2.02 1.98 2dk3A17 GLN 38 HG2 -0.13 0.01 0.13 -0.04 2.40 2.38 2dk3A17 GLN 38 HG3 -0.06 -0.05 0.13 -0.04 2.39 2.37 2dk3A17 GLN 38 HE21 -0.16 0.01 0.08 -0.04 6.97 6.85 2dk3A17 GLN 38 HE22 -0.09 0.00 0.05 -0.04 7.69 7.61 2dk3A17 GLY 39 H -0.10 0.09 0.22 -0.55 8.43 8.10 2dk3A17 GLY 39 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 2dk3A17 GLY 39 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 2dk3A17 GLU 40 H 0.09 0.25 0.22 -0.55 8.60 8.62 2dk3A17 GLU 40 HA 0.37 0.09 1.01 -0.75 4.29 5.00 2dk3A17 GLU 40 HB2 0.07 0.22 0.16 -0.04 2.09 2.50 2dk3A17 GLU 40 HB3 0.05 -0.03 -0.08 -0.04 1.99 1.89 2dk3A17 GLU 40 HG2 0.06 -0.06 0.08 -0.04 2.34 2.38 2dk3A17 GLU 40 HG3 0.02 0.16 -0.09 -0.04 2.34 2.40 2dk3A17 GLY 41 H 0.13 0.36 0.23 -0.55 8.43 8.60 2dk3A17 GLY 41 HA2 0.09 0.14 0.92 -0.51 4.01 4.65 2dk3A17 GLY 41 HA3 -0.72 -0.08 0.25 -0.51 4.01 2.95 2dk3A17 THR 42 H -0.46 0.16 -0.19 -0.55 8.28 7.24 2dk3A17 THR 42 HA -0.21 0.18 0.85 -0.75 4.39 4.46 2dk3A17 THR 42 HB -0.11 0.01 0.06 -0.04 4.32 4.23 2dk3A17 THR 42 HG23 -0.07 0.06 -0.19 -0.04 1.22 0.98 2dk3A17 VAL 43 H -0.23 0.27 0.01 -0.55 8.24 7.75 2dk3A17 VAL 43 HA -0.22 -0.02 0.53 -0.75 4.13 3.67 2dk3A17 VAL 43 HB -0.11 0.02 0.21 -0.04 2.12 2.20 2dk3A17 VAL 43 HG13 -0.06 -0.05 -0.32 -0.04 0.97 0.50 2dk3A17 VAL 43 HG23 -0.17 -0.02 -0.16 -0.04 0.95 0.56 2dk3A17 THR 44 H -0.10 0.43 0.31 -0.55 8.28 8.38 2dk3A17 THR 44 HA -0.04 0.22 0.85 -0.75 4.39 4.67 2dk3A17 THR 44 HB -0.07 0.09 -0.04 -0.04 4.32 4.26 2dk3A17 THR 44 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.86 2dk3A17 GLY 45 H -0.02 0.27 0.21 -0.55 8.43 8.34 2dk3A17 GLY 45 HA2 0.04 0.26 0.96 -0.51 4.01 4.76 2dk3A17 GLY 45 HA3 0.07 -0.06 0.30 -0.51 4.01 3.81 2dk3A17 GLU 46 H 0.08 0.16 0.15 -0.55 8.60 8.45 2dk3A17 GLU 46 HA 0.04 0.21 0.68 -0.75 4.29 4.47 2dk3A17 GLU 46 HB2 0.07 -0.04 0.15 -0.04 2.09 2.23 2dk3A17 GLU 46 HB3 0.07 0.07 -0.06 -0.04 1.99 2.03 2dk3A17 GLU 46 HG2 0.03 0.08 0.08 -0.04 2.34 2.48 2dk3A17 GLU 46 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 2dk3A17 LEU 47 H 0.04 0.43 0.20 -0.55 8.37 8.50 2dk3A17 LEU 47 HA -0.02 0.02 -0.02 -0.75 4.35 3.57 2dk3A17 LEU 47 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 2dk3A17 LEU 47 HB3 0.03 0.13 0.20 -0.04 1.64 1.97 2dk3A17 LEU 47 HG 0.01 -0.20 -0.36 -0.04 1.64 1.05 2dk3A17 LEU 47 HD13 -0.04 -0.03 -0.27 -0.04 0.93 0.55 2dk3A17 LEU 47 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 2dk3A17 HIS 48 H -0.27 0.78 0.38 -0.55 8.41 8.76 2dk3A17 HIS 48 HA 0.07 0.14 0.96 -0.75 4.63 5.06 2dk3A17 HIS 48 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 2dk3A17 HIS 48 HB3 0.06 0.09 0.07 -0.04 3.20 3.38 2dk3A17 HIS 48 HD2 0.08 0.07 0.13 -0.04 6.97 7.20 2dk3A17 HIS 48 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 2dk3A17 ASN 49 H 0.14 0.25 0.14 -0.55 8.53 8.50 2dk3A17 ASN 49 HA 0.11 0.06 0.30 -0.75 4.76 4.48 2dk3A17 ASN 49 HB2 0.28 0.10 -0.36 -0.04 2.88 2.85 2dk3A17 ASN 49 HB3 0.21 0.01 0.21 -0.04 2.79 3.19 2dk3A17 ASN 49 HD21 0.16 -0.04 -0.12 -0.04 7.03 6.98 2dk3A17 ASN 49 HD22 0.08 0.03 -0.01 -0.04 7.74 7.80 2dk3A17 GLY 50 H 0.05 0.08 -0.65 -0.55 8.43 7.37 2dk3A17 GLY 50 HA2 -0.07 0.08 0.03 -0.51 4.01 3.54 2dk3A17 GLY 50 HA3 -0.08 0.06 0.47 -0.51 4.01 3.95 2dk3A17 TRP 51 H -0.03 0.12 -0.32 -0.55 7.97 7.19 2dk3A17 TRP 51 HA -0.09 0.15 0.78 -0.75 4.62 4.71 2dk3A17 TRP 51 HB2 -0.45 0.26 0.03 -0.04 3.23 3.03 2dk3A17 TRP 51 HB3 -0.24 -0.04 -0.09 -0.04 3.23 2.81 2dk3A17 TRP 51 HD1 -0.03 0.19 -0.34 -0.04 7.22 7.00 2dk3A17 TRP 51 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.13 2dk3A17 TRP 51 HE3 0.03 -0.07 -0.40 -0.04 7.59 7.10 2dk3A17 TRP 51 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 2dk3A17 TRP 51 HZ3 0.03 0.33 -0.27 -0.04 7.13 7.17 2dk3A17 TRP 51 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 2dk3A17 ILE 52 H 0.03 0.38 0.16 -0.55 8.25 8.28 2dk3A17 ILE 52 HA 0.03 0.21 0.72 -0.75 4.18 4.38 2dk3A17 ILE 52 HB 0.01 -0.00 -0.07 -0.04 1.89 1.79 2dk3A17 ILE 52 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 2dk3A17 ILE 52 HG13 -0.02 0.04 -0.12 -0.04 1.21 1.07 2dk3A17 ILE 52 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.84 2dk3A17 ILE 52 HD13 -0.06 -0.02 -0.45 -0.04 0.88 0.31 2dk3A17 ASP 53 H 0.07 0.15 0.03 -0.55 8.40 8.10 2dk3A17 ASP 53 HA 0.12 0.42 0.89 -0.75 4.63 5.30 2dk3A17 ASP 53 HB2 0.06 -0.05 -0.03 -0.04 2.71 2.64 2dk3A17 ASP 53 HB3 0.05 0.02 -0.15 -0.04 2.70 2.58 2dk3A17 VAL 54 H -0.06 0.48 0.24 -0.55 8.24 8.35 2dk3A17 VAL 54 HA -0.26 0.00 0.79 -0.75 4.13 3.90 2dk3A17 VAL 54 HB -0.41 0.04 -0.32 -0.04 2.12 1.39 2dk3A17 VAL 54 HG13 -0.87 0.02 -0.05 -0.04 0.97 0.04 2dk3A17 VAL 54 HG23 -0.96 0.03 -0.48 -0.04 0.95 -0.50 2dk3A17 THR 55 H -0.23 0.52 0.07 -0.55 8.28 8.09 2dk3A17 THR 55 HA -0.08 0.03 0.65 -0.75 4.39 4.23 2dk3A17 THR 55 HB -0.08 0.12 0.16 -0.04 4.32 4.47 2dk3A17 THR 55 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 2dk3A17 TRP 56 H 0.02 0.31 0.03 -0.55 7.97 7.78 2dk3A17 TRP 56 HA -0.02 -0.08 0.43 -0.75 4.62 4.20 2dk3A17 TRP 56 HB2 0.00 0.05 0.09 -0.04 3.23 3.34 2dk3A17 TRP 56 HB3 0.01 0.10 0.11 -0.04 3.23 3.40 2dk3A17 TRP 56 HD1 -0.03 0.40 0.13 -0.04 7.22 7.67 2dk3A17 TRP 56 HE1 -0.28 -0.03 -0.08 -0.04 10.20 9.77 2dk3A17 TRP 56 HE3 -0.01 0.11 -0.33 -0.04 7.59 7.31 2dk3A17 TRP 56 HZ2 -0.12 0.01 -0.17 -0.04 7.44 7.11 2dk3A17 TRP 56 HZ3 -0.07 -0.02 0.12 -0.04 7.13 7.12 2dk3A17 TRP 56 HH2 -0.00 -0.04 -0.21 -0.04 7.19 6.90 2dk3A17 ASP 57 H 0.23 0.16 0.18 -0.55 8.40 8.42 2dk3A17 ASP 57 HA 0.07 0.07 0.31 -0.75 4.63 4.33 2dk3A17 ASP 57 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 2dk3A17 ASP 57 HB3 0.12 -0.02 0.13 -0.04 2.70 2.89 2dk3A17 ALA 58 H 0.15 0.14 -0.16 -0.55 8.40 7.97 2dk3A17 ALA 58 HA 0.06 -0.01 0.31 -0.75 4.34 3.94 2dk3A17 ALA 58 HB3 0.06 -0.02 0.04 -0.04 1.41 1.44 2dk3A17 GLY 59 H 0.14 0.03 -0.32 -0.55 8.43 7.73 2dk3A17 GLY 59 HA2 0.07 0.03 0.24 -0.51 4.01 3.84 2dk3A17 GLY 59 HA3 0.05 0.16 0.86 -0.51 4.01 4.57 2dk3A17 GLY 60 H 0.13 0.18 -0.02 -0.55 8.43 8.18 2dk3A17 GLY 60 HA2 0.07 0.04 0.41 -0.51 4.01 4.02 2dk3A17 GLY 60 HA3 0.09 0.11 0.40 -0.51 4.01 4.10 2dk3A17 SER 61 H 0.06 0.16 0.12 -0.55 8.46 8.26 2dk3A17 SER 61 HA 0.08 0.33 0.85 -0.75 4.49 4.99 2dk3A17 SER 61 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.82 2dk3A17 SER 61 HB3 0.03 0.03 0.07 -0.04 3.93 4.01 2dk3A17 ASN 62 H 0.14 0.30 0.28 -0.55 8.53 8.70 2dk3A17 ASN 62 HA 0.09 0.18 0.69 -0.75 4.76 4.96 2dk3A17 ASN 62 HB2 0.19 0.01 -0.11 -0.04 2.88 2.93 2dk3A17 ASN 62 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 2dk3A17 ASN 62 HD21 -0.18 -0.02 -0.15 -0.04 7.03 6.64 2dk3A17 ASN 62 HD22 -0.06 0.02 -0.11 -0.04 7.74 7.54 2dk3A17 SER 63 H 0.15 0.19 0.10 -0.55 8.46 8.36 2dk3A17 SER 63 HA 0.34 0.22 0.73 -0.75 4.49 5.03 2dk3A17 SER 63 HB2 0.28 0.01 -0.00 -0.04 3.95 4.19 2dk3A17 SER 63 HB3 0.45 0.01 -0.17 -0.04 3.93 4.19 2dk3A17 TYR 64 H 0.44 0.59 0.26 -0.55 8.29 9.02 2dk3A17 TYR 64 HA 0.21 0.19 0.95 -0.75 4.56 5.15 2dk3A17 TYR 64 HB2 0.09 0.03 0.01 -0.04 3.06 3.15 2dk3A17 TYR 64 HB3 0.09 -0.02 -0.04 -0.04 2.98 2.97 2dk3A17 TYR 64 HD2 0.13 -0.05 -0.43 -0.04 7.15 6.75 2dk3A17 TYR 64 HE2 -0.70 -0.03 -0.16 -0.04 6.85 5.92 2dk3A17 ARG 65 H -0.28 0.17 0.18 -0.55 8.46 7.99 2dk3A17 ARG 65 HA -1.58 0.14 0.65 -0.75 4.34 2.80 2dk3A17 ARG 65 HB2 -0.33 0.03 0.25 -0.04 1.90 1.81 2dk3A17 ARG 65 HB3 -0.45 -0.00 0.15 -0.04 1.80 1.46 2dk3A17 ARG 65 HG2 -1.10 0.00 0.13 -0.04 1.67 0.66 2dk3A17 ARG 65 HG3 -0.77 0.05 0.08 -0.04 1.67 0.99 2dk3A17 ARG 65 HD2 -0.19 -0.09 0.03 -0.04 3.22 2.94 2dk3A17 ARG 65 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2dk3A17 MET 66 H -0.60 0.46 0.34 -0.55 8.47 8.12 2dk3A17 MET 66 HA -0.13 0.13 0.97 -0.75 4.52 4.73 2dk3A17 MET 66 HB2 -0.11 -0.02 -0.05 -0.04 2.15 1.92 2dk3A17 MET 66 HB3 0.05 0.00 0.16 -0.04 2.03 2.20 2dk3A17 MET 66 HG2 0.02 0.02 -0.29 -0.04 2.63 2.34 2dk3A17 MET 66 HG3 0.04 0.02 -0.07 -0.04 2.56 2.52 2dk3A17 MET 66 HE3 0.17 -0.03 -0.07 -0.04 2.10 2.13 2dk3A17 GLY 67 H -0.47 0.09 0.08 -0.55 8.43 7.58 2dk3A17 GLY 67 HA2 -0.55 -0.01 0.26 -0.51 4.01 3.20 2dk3A17 GLY 67 HA3 -0.26 0.25 0.66 -0.51 4.01 4.15 2dk3A17 ALA 68 H -0.40 0.24 0.31 -0.55 8.40 8.00 2dk3A17 ALA 68 HA 0.00 0.22 0.45 -0.75 4.34 4.26 2dk3A17 ALA 68 HB3 -0.07 0.04 0.16 -0.04 1.41 1.50 2dk3A17 GLU 69 H -0.20 -0.09 -0.21 -0.55 8.60 7.55 2dk3A17 GLU 69 HA -0.03 0.30 0.90 -0.75 4.29 4.70 2dk3A17 GLU 69 HB2 -0.07 -0.07 0.01 -0.04 2.09 1.92 2dk3A17 GLU 69 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 2dk3A17 GLU 69 HG2 0.06 0.12 -0.10 -0.04 2.34 2.37 2dk3A17 GLU 69 HG3 0.08 -0.10 -0.15 -0.04 2.34 2.13 2dk3A17 GLY 70 H -0.21 0.29 -0.42 -0.55 8.43 7.55 2dk3A17 GLY 70 HA2 -0.26 0.02 0.26 -0.51 4.01 3.52 2dk3A17 GLY 70 HA3 -0.11 0.17 0.53 -0.51 4.01 4.09 2dk3A17 LYS 71 H -0.35 -0.12 -0.19 -0.55 8.42 7.20 2dk3A17 LYS 71 HA -0.13 0.22 0.84 -0.75 4.32 4.50 2dk3A17 LYS 71 HB2 -0.17 -0.12 -0.00 -0.04 1.87 1.54 2dk3A17 LYS 71 HB3 -0.07 0.04 -0.08 -0.04 1.79 1.64 2dk3A17 LYS 71 HG2 -0.10 0.08 -0.67 -0.04 1.46 0.73 2dk3A17 LYS 71 HG3 -0.07 0.01 -0.13 -0.04 1.46 1.22 2dk3A17 LYS 71 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 2dk3A17 LYS 71 HD3 -0.03 0.08 0.03 -0.04 1.68 1.73 2dk3A17 LYS 71 HE2 -0.03 0.09 -0.06 -0.04 2.99 2.96 2dk3A17 LYS 71 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2dk3A17 PHE 72 H 0.07 0.22 0.01 -0.55 8.34 8.09 2dk3A17 PHE 72 HA -0.03 0.10 0.81 -0.75 4.62 4.75 2dk3A17 PHE 72 HB2 0.02 -0.03 0.19 -0.04 3.15 3.29 2dk3A17 PHE 72 HB3 0.02 0.18 0.08 -0.04 3.06 3.29 2dk3A17 PHE 72 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 2dk3A17 PHE 72 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 2dk3A17 PHE 72 HZ -0.00 -0.06 -0.16 -0.04 7.32 7.06 2dk3A17 ASP 73 H 0.08 0.87 0.37 -0.55 8.40 9.17 2dk3A17 ASP 73 HA 0.27 -0.02 0.40 -0.75 4.63 4.52 2dk3A17 ASP 73 HB2 0.26 -0.00 0.09 -0.04 2.71 3.02 2dk3A17 ASP 73 HB3 0.48 -0.06 -0.01 -0.04 2.70 3.07 2dk3A17 LEU 74 H 0.21 0.09 -0.01 -0.55 8.37 8.12 2dk3A17 LEU 74 HA 0.27 0.35 0.89 -0.75 4.35 5.11 2dk3A17 LEU 74 HB2 0.08 -0.03 -0.06 -0.04 1.64 1.58 2dk3A17 LEU 74 HB3 0.03 0.02 -0.08 -0.04 1.64 1.58 2dk3A17 LEU 74 HG 0.20 -0.11 -0.25 -0.04 1.64 1.44 2dk3A17 LEU 74 HD13 -0.11 0.01 -0.16 -0.04 0.93 0.62 2dk3A17 LEU 74 HD23 0.13 0.02 -0.23 -0.04 0.89 0.76 2dk3A17 LYS 75 H 0.07 0.46 0.23 -0.55 8.42 8.63 2dk3A17 LYS 75 HA -0.01 0.08 0.68 -0.75 4.32 4.31 2dk3A17 LYS 75 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 2dk3A17 LYS 75 HB3 0.04 -0.02 -0.30 -0.04 1.79 1.46 2dk3A17 LYS 75 HG2 0.03 0.08 -0.39 -0.04 1.46 1.14 2dk3A17 LYS 75 HG3 -0.02 0.12 -0.39 -0.04 1.46 1.13 2dk3A17 LYS 75 HD2 -0.03 0.06 -0.10 -0.04 1.69 1.58 2dk3A17 LYS 75 HD3 -0.01 -0.09 -0.08 -0.04 1.68 1.46 2dk3A17 LYS 75 HE2 -0.01 0.32 -0.13 -0.04 2.99 3.13 2dk3A17 LYS 75 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 2dk3A17 LEU 76 H -0.10 0.08 0.14 -0.55 8.37 7.94 2dk3A17 LEU 76 HA -0.21 0.18 0.49 -0.75 4.35 4.05 2dk3A17 LEU 76 HB2 -0.12 -0.03 0.12 -0.04 1.64 1.57 2dk3A17 LEU 76 HB3 -0.11 0.12 0.10 -0.04 1.64 1.71 2dk3A17 LEU 76 HG -0.17 -0.14 0.14 -0.04 1.64 1.42 2dk3A17 LEU 76 HD13 -0.51 0.03 0.06 -0.04 0.93 0.47 2dk3A17 LEU 76 HD23 -0.20 0.04 0.03 -0.04 0.89 0.72 2dk3A17 ALA 77 H -0.18 0.21 -0.03 -0.55 8.40 7.85 2dk3A17 ALA 77 HA -0.03 0.11 0.29 -0.75 4.34 3.96 2dk3A17 ALA 77 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 2dk3A17 PRO 78 HA -0.01 0.07 0.42 -0.51 4.44 4.42 2dk3A17 PRO 78 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 2dk3A17 PRO 78 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 2dk3A17 PRO 78 HG2 0.00 0.04 0.12 -0.04 2.03 2.14 2dk3A17 PRO 78 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2dk3A17 PRO 78 HD2 0.00 0.06 0.10 -0.04 3.68 3.80 2dk3A17 PRO 78 HD3 -0.02 0.16 0.12 -0.04 3.65 3.88 2dk3A17 GLY 79 H 0.02 0.29 0.28 -0.55 8.43 8.47 2dk3A17 GLY 79 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 2dk3A17 GLY 79 HA3 0.01 0.21 0.86 -0.51 4.01 4.59 2dk3A17 TYR 80 H 0.11 0.38 -0.03 -0.55 8.29 8.20 2dk3A17 TYR 80 HA -0.02 0.10 0.71 -0.75 4.56 4.60 2dk3A17 TYR 80 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.94 2dk3A17 TYR 80 HB3 -0.05 0.06 0.11 -0.04 2.98 3.06 2dk3A17 TYR 80 HD2 -0.05 0.06 -0.28 -0.04 7.15 6.85 2dk3A17 TYR 80 HE2 0.06 0.11 -0.09 -0.04 6.85 6.88 2dk3A17 SER 81 H -0.45 0.13 0.19 -0.55 8.46 7.77 2dk3A17 SER 81 HA -0.06 0.18 0.81 -0.75 4.49 4.67 2dk3A17 SER 81 HB2 -0.07 -0.00 -0.00 -0.04 3.95 3.83 2dk3A17 SER 81 HB3 -0.08 0.04 0.02 -0.04 3.93 3.86 2dk3A17 GLY 82 H -0.54 0.18 0.23 -0.55 8.43 7.76 2dk3A17 GLY 82 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 2dk3A17 GLY 82 HA3 0.12 0.14 0.59 -0.51 4.01 4.35 2dk3A17 PRO 83 HA -0.00 0.12 0.39 -0.51 4.44 4.44 2dk3A17 PRO 83 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 2dk3A17 PRO 83 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 2dk3A17 PRO 83 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.97 2dk3A17 PRO 83 HG3 0.04 0.10 0.04 -0.04 2.03 2.17 2dk3A17 PRO 83 HD2 0.11 0.12 0.22 -0.04 3.68 4.09 2dk3A17 PRO 83 HD3 0.19 0.16 0.18 -0.04 3.65 4.14 2dk3A17 SER 84 H -0.02 -0.05 -0.89 -0.55 8.46 6.96 2dk3A17 SER 84 HA -0.02 -0.01 0.17 -0.75 4.49 3.87 2dk3A17 SER 84 HB2 -0.02 0.22 0.25 -0.04 3.95 4.36 2dk3A17 SER 84 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 2dk3A17 SER 85 H -0.00 0.08 -0.16 -0.55 8.46 7.84 2dk3A17 SER 85 HA -0.01 0.20 0.89 -0.75 4.49 4.82 2dk3A17 SER 85 HB2 -0.01 0.07 -0.15 -0.04 3.95 3.82 2dk3A17 SER 85 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 2dk3A17 GLY 86 H -0.01 0.23 -0.07 -0.55 8.43 8.03 2dk3A17 GLY 86 HA2 -0.00 0.06 0.12 -0.51 4.01 3.68 2dk3A17 GLY 86 HA3 -0.00 0.05 0.16 -0.51 4.01 3.70