============================================================================= 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 -8.151 -5.751 -4.711 -99.200 -91.000 TRP 28 1.040 -3.587 13.159 1.002 -99.200 -91.000 TRP6 28 1.020 -1.978 11.612 0.239 -99.200 -91.000 TRP 30 1.040 -0.304 12.586 4.563 -99.200 -91.000 TRP6 30 1.020 1.337 13.148 6.163 -99.200 -91.000 HIS 48 0.900 5.731 -2.873 7.687 -99.200 -91.000 TRP 51 1.040 2.029 1.558 9.669 -99.200 -91.000 TRP6 51 1.020 2.230 3.886 9.344 -99.200 -91.000 TRP 56 1.040 3.283 9.376 -3.195 -99.200 -91.000 TRP6 56 1.020 0.969 8.993 -3.449 -99.200 -91.000 TYR 64 0.840 1.538 8.050 2.178 -99.200 -91.000 PHE 72 1.000 -8.516 0.594 5.599 -99.200 -91.000 TYR 80 0.840 -4.253 -1.813 -9.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A18 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.63 2dk3A18 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 2dk3A18 SER 2 H 0.00 0.21 0.08 -0.55 8.46 8.20 2dk3A18 SER 2 HA 0.00 0.04 0.61 -0.75 4.49 4.39 2dk3A18 SER 2 HB2 0.00 0.11 -0.12 -0.04 3.95 3.90 2dk3A18 SER 2 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 2dk3A18 SER 3 H 0.00 0.08 0.11 -0.55 8.46 8.11 2dk3A18 SER 3 HA 0.00 0.10 0.38 -0.75 4.49 4.22 2dk3A18 SER 3 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 2dk3A18 SER 3 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2dk3A18 GLY 4 H 0.00 0.09 0.16 -0.55 8.43 8.14 2dk3A18 GLY 4 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 2dk3A18 GLY 4 HA3 0.00 0.21 0.89 -0.51 4.01 4.61 2dk3A18 SER 5 H 0.00 0.11 0.16 -0.55 8.46 8.18 2dk3A18 SER 5 HA -0.01 0.01 0.34 -0.75 4.49 4.09 2dk3A18 SER 5 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.77 2dk3A18 SER 5 HB3 -0.00 0.22 0.25 -0.04 3.93 4.35 2dk3A18 SER 6 H 0.01 0.13 0.03 -0.55 8.46 8.08 2dk3A18 SER 6 HA 0.01 0.13 0.58 -0.75 4.49 4.46 2dk3A18 SER 6 HB2 0.01 0.21 -0.27 -0.04 3.95 3.86 2dk3A18 SER 6 HB3 0.01 -0.07 -0.12 -0.04 3.93 3.71 2dk3A18 GLY 7 H 0.01 0.30 0.06 -0.55 8.43 8.26 2dk3A18 GLY 7 HA2 0.02 0.04 0.47 -0.51 4.01 4.03 2dk3A18 GLY 7 HA3 0.02 0.07 0.19 -0.51 4.01 3.78 2dk3A18 VAL 8 H 0.02 0.13 0.14 -0.55 8.24 7.98 2dk3A18 VAL 8 HA -0.00 0.24 0.73 -0.75 4.13 4.35 2dk3A18 VAL 8 HB 0.00 0.06 0.06 -0.04 2.12 2.20 2dk3A18 VAL 8 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2dk3A18 VAL 8 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2dk3A18 ARG 9 H 0.01 -0.13 0.05 -0.55 8.46 7.85 2dk3A18 ARG 9 HA -0.11 0.29 0.95 -0.75 4.34 4.72 2dk3A18 ARG 9 HB2 0.03 0.05 -0.06 -0.04 1.90 1.88 2dk3A18 ARG 9 HB3 0.11 -0.01 0.06 -0.04 1.80 1.92 2dk3A18 ARG 9 HG2 0.22 -0.03 -0.07 -0.04 1.67 1.74 2dk3A18 ARG 9 HG3 -0.18 0.03 0.11 -0.04 1.67 1.59 2dk3A18 ARG 9 HD2 0.15 0.01 -0.01 -0.04 3.22 3.32 2dk3A18 ARG 9 HD3 0.33 0.02 -0.02 -0.04 3.22 3.51 2dk3A18 SER 10 H 0.05 0.01 0.08 -0.55 8.46 8.05 2dk3A18 SER 10 HA 0.14 0.11 0.50 -0.75 4.49 4.49 2dk3A18 SER 10 HB2 0.09 0.06 0.16 -0.04 3.95 4.22 2dk3A18 SER 10 HB3 0.11 0.03 0.14 -0.04 3.93 4.16 2dk3A18 GLN 11 H -0.04 0.57 -0.73 -0.55 8.47 7.72 2dk3A18 GLN 11 HA 0.07 0.22 0.64 -0.75 4.36 4.54 2dk3A18 GLN 11 HB2 0.11 0.03 -0.09 -0.04 2.15 2.16 2dk3A18 GLN 11 HB3 0.03 0.14 -0.15 -0.04 2.02 2.01 2dk3A18 GLN 11 HG2 -0.06 -0.02 -0.28 -0.04 2.40 2.00 2dk3A18 GLN 11 HG3 -0.06 -0.15 0.05 -0.04 2.39 2.19 2dk3A18 GLN 11 HE21 -0.08 0.12 -0.03 -0.04 6.97 6.94 2dk3A18 GLN 11 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.62 2dk3A18 VAL 12 H -0.03 0.22 0.13 -0.55 8.24 8.01 2dk3A18 VAL 12 HA 0.22 0.13 0.48 -0.75 4.13 4.21 2dk3A18 VAL 12 HB -0.08 0.06 0.16 -0.04 2.12 2.21 2dk3A18 VAL 12 HG13 -0.06 0.01 0.04 -0.04 0.97 0.92 2dk3A18 VAL 12 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.90 2dk3A18 LEU 13 H 0.11 0.09 -0.24 -0.55 8.37 7.79 2dk3A18 LEU 13 HA 0.11 0.05 0.33 -0.75 4.35 4.09 2dk3A18 LEU 13 HB2 0.10 0.08 -0.10 -0.04 1.64 1.68 2dk3A18 LEU 13 HB3 0.09 0.05 0.05 -0.04 1.64 1.79 2dk3A18 LEU 13 HG 0.31 -0.11 0.07 -0.04 1.64 1.87 2dk3A18 LEU 13 HD13 0.18 -0.00 0.04 -0.04 0.93 1.11 2dk3A18 LEU 13 HD23 0.22 -0.01 0.08 -0.04 0.89 1.14 2dk3A18 LYS 14 H 0.08 0.17 -0.95 -0.55 8.42 7.18 2dk3A18 LYS 14 HA -0.06 0.10 0.41 -0.75 4.32 4.01 2dk3A18 LYS 14 HB2 -0.40 0.14 0.05 -0.04 1.87 1.62 2dk3A18 LYS 14 HB3 -0.28 -0.00 0.05 -0.04 1.79 1.52 2dk3A18 LYS 14 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.34 2dk3A18 LYS 14 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.29 2dk3A18 LYS 14 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2dk3A18 LYS 14 HD3 0.01 0.13 0.13 -0.04 1.68 1.90 2dk3A18 LYS 14 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2dk3A18 LYS 14 HE3 -0.15 0.02 -0.00 -0.04 2.99 2.82 2dk3A18 TYR 15 H 0.24 0.47 -0.18 -0.55 8.29 8.27 2dk3A18 TYR 15 HA 0.04 0.19 0.74 -0.75 4.56 4.77 2dk3A18 TYR 15 HB2 -0.01 0.01 0.09 -0.04 3.06 3.10 2dk3A18 TYR 15 HB3 0.07 -0.06 0.17 -0.04 2.98 3.11 2dk3A18 TYR 15 HD2 0.07 -0.02 0.18 -0.04 7.15 7.34 2dk3A18 TYR 15 HE2 0.02 0.03 -0.06 -0.04 6.85 6.81 2dk3A18 MET 16 H 0.09 0.18 -0.40 -0.55 8.47 7.80 2dk3A18 MET 16 HA 0.01 0.01 0.41 -0.75 4.52 4.19 2dk3A18 MET 16 HB2 0.06 0.19 0.24 -0.04 2.15 2.59 2dk3A18 MET 16 HB3 0.04 -0.07 0.07 -0.04 2.03 2.03 2dk3A18 MET 16 HG2 0.09 0.13 -0.24 -0.04 2.63 2.58 2dk3A18 MET 16 HG3 0.08 -0.07 -0.08 -0.04 2.56 2.46 2dk3A18 MET 16 HE3 -0.01 -0.04 -0.33 -0.04 2.10 1.68 2dk3A18 VAL 17 H 0.00 0.39 0.28 -0.55 8.24 8.37 2dk3A18 VAL 17 HA 0.02 0.15 0.79 -0.75 4.13 4.34 2dk3A18 VAL 17 HB 0.03 0.07 -0.14 -0.04 2.12 2.04 2dk3A18 VAL 17 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 2dk3A18 VAL 17 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.86 2dk3A18 PRO 18 HA -0.02 -0.07 -0.23 -0.51 4.44 3.62 2dk3A18 PRO 18 HB2 0.00 0.11 -0.02 -0.04 2.28 2.34 2dk3A18 PRO 18 HB3 0.01 -0.01 -0.78 -0.04 2.02 1.19 2dk3A18 PRO 18 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 2dk3A18 PRO 18 HG3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2dk3A18 PRO 18 HD2 0.02 0.14 0.06 -0.04 3.68 3.86 2dk3A18 PRO 18 HD3 0.02 0.05 -0.13 -0.04 3.65 3.55 2dk3A18 GLY 19 H -0.03 0.39 0.32 -0.55 8.43 8.56 2dk3A18 GLY 19 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2dk3A18 GLY 19 HA3 0.02 0.14 0.80 -0.51 4.01 4.45 2dk3A18 ALA 20 H -0.03 0.23 0.16 -0.55 8.40 8.22 2dk3A18 ALA 20 HA 0.15 0.20 0.69 -0.75 4.34 4.62 2dk3A18 ALA 20 HB3 -0.20 -0.03 0.14 -0.04 1.41 1.28 2dk3A18 ARG 21 H -0.83 0.14 0.19 -0.55 8.46 7.41 2dk3A18 ARG 21 HA -0.14 0.28 1.01 -0.75 4.34 4.74 2dk3A18 ARG 21 HB2 -0.02 -0.11 0.10 -0.04 1.90 1.83 2dk3A18 ARG 21 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 2dk3A18 ARG 21 HG2 0.19 -0.03 -0.15 -0.04 1.67 1.64 2dk3A18 ARG 21 HG3 0.25 0.04 -0.03 -0.04 1.67 1.89 2dk3A18 ARG 21 HD2 -0.00 0.12 0.03 -0.04 3.22 3.33 2dk3A18 ARG 21 HD3 0.06 0.03 -0.05 -0.04 3.22 3.21 2dk3A18 VAL 22 H -0.17 0.43 0.11 -0.55 8.24 8.06 2dk3A18 VAL 22 HA -0.15 0.16 0.76 -0.75 4.13 4.15 2dk3A18 VAL 22 HB -0.12 -0.03 0.07 -0.04 2.12 2.00 2dk3A18 VAL 22 HG13 -0.17 0.01 -0.28 -0.04 0.97 0.48 2dk3A18 VAL 22 HG23 -0.36 -0.04 -0.27 -0.04 0.95 0.24 2dk3A18 ILE 23 H -0.04 0.67 0.21 -0.55 8.25 8.55 2dk3A18 ILE 23 HA 0.15 0.08 0.78 -0.75 4.18 4.44 2dk3A18 ILE 23 HB -0.07 0.00 0.18 -0.04 1.89 1.95 2dk3A18 ILE 23 HG12 -0.04 0.04 -0.32 -0.04 1.49 1.14 2dk3A18 ILE 23 HG13 -0.04 -0.05 -0.43 -0.04 1.21 0.65 2dk3A18 ILE 23 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 2dk3A18 ILE 23 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.72 2dk3A18 ARG 24 H -0.27 0.20 0.16 -0.55 8.46 8.00 2dk3A18 ARG 24 HA -0.25 0.00 0.50 -0.75 4.34 3.84 2dk3A18 ARG 24 HB2 -0.61 0.04 0.23 -0.04 1.90 1.52 2dk3A18 ARG 24 HB3 -1.26 0.07 0.07 -0.04 1.80 0.63 2dk3A18 ARG 24 HG2 -3.18 -0.07 0.01 -0.04 1.67 -1.61 2dk3A18 ARG 24 HG3 -0.93 0.01 0.14 -0.04 1.67 0.84 2dk3A18 ARG 24 HD2 -1.92 0.10 0.03 -0.04 3.22 1.39 2dk3A18 ARG 24 HD3 -1.22 -0.13 -0.00 -0.04 3.22 1.83 2dk3A18 GLY 25 H 0.25 0.54 0.36 -0.55 8.43 9.04 2dk3A18 GLY 25 HA2 0.05 0.04 0.23 -0.51 4.01 3.82 2dk3A18 GLY 25 HA3 0.15 0.01 0.09 -0.51 4.01 3.75 2dk3A18 LEU 26 H 0.13 0.16 0.13 -0.55 8.37 8.24 2dk3A18 LEU 26 HA 0.09 0.24 0.76 -0.75 4.35 4.68 2dk3A18 LEU 26 HB2 0.08 -0.03 0.18 -0.04 1.64 1.83 2dk3A18 LEU 26 HB3 0.07 0.02 -0.00 -0.04 1.64 1.68 2dk3A18 LEU 26 HG 0.03 0.00 -0.05 -0.04 1.64 1.59 2dk3A18 LEU 26 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 2dk3A18 LEU 26 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 2dk3A18 ASP 27 H 0.15 0.23 0.06 -0.55 8.40 8.30 2dk3A18 ASP 27 HA 0.07 0.16 0.43 -0.75 4.63 4.54 2dk3A18 ASP 27 HB2 0.09 -0.03 -0.01 -0.04 2.71 2.72 2dk3A18 ASP 27 HB3 0.09 -0.05 -0.19 -0.04 2.70 2.51 2dk3A18 TRP 28 H 0.28 0.66 -0.90 -0.55 7.97 7.46 2dk3A18 TRP 28 HA 0.20 0.06 0.68 -0.75 4.62 4.81 2dk3A18 TRP 28 HB2 0.13 0.01 -0.17 -0.04 3.23 3.16 2dk3A18 TRP 28 HB3 0.07 0.16 0.07 -0.04 3.23 3.49 2dk3A18 TRP 28 HD1 0.09 0.16 0.11 -0.04 7.22 7.54 2dk3A18 TRP 28 HE1 0.12 0.08 -0.39 -0.04 10.20 9.97 2dk3A18 TRP 28 HE3 0.22 0.14 -0.06 -0.04 7.59 7.84 2dk3A18 TRP 28 HZ2 -0.26 -0.22 -0.13 -0.04 7.44 6.79 2dk3A18 TRP 28 HZ3 -0.03 -0.01 -0.18 -0.04 7.13 6.87 2dk3A18 TRP 28 HH2 -0.78 -0.02 -0.13 -0.04 7.19 6.21 2dk3A18 LYS 29 H -0.41 0.29 -0.10 -0.55 8.42 7.64 2dk3A18 LYS 29 HA -0.20 0.18 0.50 -0.75 4.32 4.05 2dk3A18 LYS 29 HB2 -0.43 0.01 0.16 -0.04 1.87 1.57 2dk3A18 LYS 29 HB3 -0.29 0.00 0.01 -0.04 1.79 1.47 2dk3A18 LYS 29 HG2 -0.49 -0.00 0.02 -0.04 1.46 0.95 2dk3A18 LYS 29 HG3 -0.97 -0.02 0.02 -0.04 1.46 0.45 2dk3A18 LYS 29 HD2 -2.48 -0.02 -0.16 -0.04 1.69 -1.01 2dk3A18 LYS 29 HD3 -0.82 0.02 0.09 -0.04 1.68 0.92 2dk3A18 LYS 29 HE2 -0.97 -0.00 -0.00 -0.04 2.99 1.97 2dk3A18 LYS 29 HE3 -0.48 0.01 0.01 -0.04 2.99 2.48 2dk3A18 TRP 30 H -0.48 0.33 -0.92 -0.55 7.97 6.35 2dk3A18 TRP 30 HA -0.20 0.20 0.84 -0.75 4.62 4.71 2dk3A18 TRP 30 HB2 -1.48 0.01 -0.18 -0.04 3.23 1.55 2dk3A18 TRP 30 HB3 -0.32 -0.09 -0.08 -0.04 3.23 2.69 2dk3A18 TRP 30 HD1 -1.86 -0.01 -0.13 -0.04 7.22 5.19 2dk3A18 TRP 30 HE1 -0.25 -0.03 -0.04 -0.04 10.20 9.84 2dk3A18 TRP 30 HE3 -0.16 -0.04 -0.00 -0.04 7.59 7.34 2dk3A18 TRP 30 HZ2 -0.17 -0.02 -0.01 -0.04 7.44 7.19 2dk3A18 TRP 30 HZ3 -0.10 0.01 -0.02 -0.04 7.13 6.98 2dk3A18 TRP 30 HH2 -0.10 0.01 -0.02 -0.04 7.19 7.04 2dk3A18 ARG 31 H 0.29 0.07 0.02 -0.55 8.46 8.29 2dk3A18 ARG 31 HA 0.23 0.26 0.82 -0.75 4.34 4.89 2dk3A18 ARG 31 HB2 0.12 -0.12 0.15 -0.04 1.90 2.01 2dk3A18 ARG 31 HB3 0.10 0.05 0.02 -0.04 1.80 1.93 2dk3A18 ARG 31 HG2 0.07 0.04 -0.03 -0.04 1.67 1.71 2dk3A18 ARG 31 HG3 0.09 0.05 -0.22 -0.04 1.67 1.55 2dk3A18 ARG 31 HD2 0.18 -0.11 0.06 -0.04 3.22 3.31 2dk3A18 ARG 31 HD3 0.10 0.03 0.01 -0.04 3.22 3.32 2dk3A18 ASP 32 H 0.14 0.14 -0.00 -0.55 8.40 8.13 2dk3A18 ASP 32 HA 0.09 0.17 0.75 -0.75 4.63 4.89 2dk3A18 ASP 32 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 2dk3A18 ASP 32 HB3 0.01 0.03 -0.24 -0.04 2.70 2.45 2dk3A18 GLN 33 H 0.10 0.17 -0.09 -0.55 8.47 8.11 2dk3A18 GLN 33 HA -0.13 0.22 0.72 -0.75 4.36 4.42 2dk3A18 GLN 33 HB2 -0.14 -0.02 -0.02 -0.04 2.15 1.93 2dk3A18 GLN 33 HB3 -0.25 0.06 -0.07 -0.04 2.02 1.72 2dk3A18 GLN 33 HG2 0.07 -0.05 -0.21 -0.04 2.40 2.18 2dk3A18 GLN 33 HG3 -0.79 0.04 -0.12 -0.04 2.39 1.48 2dk3A18 GLN 33 HE21 -0.40 0.01 -0.05 -0.04 6.97 6.48 2dk3A18 GLN 33 HE22 -0.38 0.04 -0.05 -0.04 7.69 7.26 2dk3A18 ASP 34 H -0.40 0.04 -0.06 -0.55 8.40 7.43 2dk3A18 ASP 34 HA -0.15 0.17 0.69 -0.75 4.63 4.58 2dk3A18 ASP 34 HB2 0.05 0.03 0.11 -0.04 2.71 2.85 2dk3A18 ASP 34 HB3 -0.68 -0.04 -0.05 -0.04 2.70 1.89 2dk3A18 GLY 35 H -0.07 0.18 -0.81 -0.55 8.43 7.19 2dk3A18 GLY 35 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 2dk3A18 GLY 35 HA3 -0.00 0.12 0.19 -0.51 4.01 3.81 2dk3A18 SER 36 H -0.00 0.13 0.04 -0.55 8.46 8.08 2dk3A18 SER 36 HA -0.02 -0.00 0.55 -0.75 4.49 4.27 2dk3A18 SER 36 HB2 0.00 -0.06 -0.07 -0.04 3.95 3.78 2dk3A18 SER 36 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2dk3A18 PRO 37 HA -0.01 -0.05 0.39 -0.51 4.44 4.26 2dk3A18 PRO 37 HB2 -0.02 0.14 0.04 -0.04 2.28 2.40 2dk3A18 PRO 37 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 2dk3A18 PRO 37 HG2 -0.01 0.10 0.08 -0.04 2.03 2.15 2dk3A18 PRO 37 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.08 2dk3A18 PRO 37 HD2 -0.00 0.12 0.29 -0.04 3.68 4.05 2dk3A18 PRO 37 HD3 -0.00 0.04 0.21 -0.04 3.65 3.86 2dk3A18 GLN 38 H -0.04 -0.01 0.16 -0.55 8.47 8.04 2dk3A18 GLN 38 HA -0.10 0.26 0.39 -0.75 4.36 4.15 2dk3A18 GLN 38 HB2 -0.11 0.01 0.10 -0.04 2.15 2.10 2dk3A18 GLN 38 HB3 -0.22 -0.08 0.19 -0.04 2.02 1.87 2dk3A18 GLN 38 HG2 -0.09 -0.13 0.09 -0.04 2.40 2.23 2dk3A18 GLN 38 HG3 -0.04 -0.08 0.12 -0.04 2.39 2.34 2dk3A18 GLN 38 HE21 -0.02 0.02 0.07 -0.04 6.97 6.99 2dk3A18 GLN 38 HE22 -0.03 -0.08 0.08 -0.04 7.69 7.62 2dk3A18 GLY 39 H -0.14 0.04 0.13 -0.55 8.43 7.91 2dk3A18 GLY 39 HA2 -0.04 0.09 0.45 -0.51 4.01 4.01 2dk3A18 GLY 39 HA3 0.00 0.08 0.45 -0.51 4.01 4.03 2dk3A18 GLU 40 H 0.07 0.23 0.23 -0.55 8.60 8.58 2dk3A18 GLU 40 HA 0.15 0.14 1.11 -0.75 4.29 4.93 2dk3A18 GLU 40 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 2dk3A18 GLU 40 HB3 0.04 0.08 0.14 -0.04 1.99 2.20 2dk3A18 GLU 40 HG2 0.01 0.00 -0.03 -0.04 2.34 2.27 2dk3A18 GLU 40 HG3 0.01 -0.09 -0.23 -0.04 2.34 2.00 2dk3A18 GLY 41 H 0.14 0.48 0.30 -0.55 8.43 8.81 2dk3A18 GLY 41 HA2 0.12 0.09 0.94 -0.51 4.01 4.65 2dk3A18 GLY 41 HA3 -0.66 -0.07 0.26 -0.51 4.01 3.03 2dk3A18 THR 42 H -0.53 0.08 -0.19 -0.55 8.28 7.09 2dk3A18 THR 42 HA -0.19 0.12 0.74 -0.75 4.39 4.30 2dk3A18 THR 42 HB -0.10 0.03 0.04 -0.04 4.32 4.25 2dk3A18 THR 42 HG23 -0.06 0.05 -0.15 -0.04 1.22 1.02 2dk3A18 VAL 43 H -0.21 0.21 0.00 -0.55 8.24 7.69 2dk3A18 VAL 43 HA -0.18 0.00 0.56 -0.75 4.13 3.76 2dk3A18 VAL 43 HB -0.09 0.15 0.15 -0.04 2.12 2.29 2dk3A18 VAL 43 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 2dk3A18 VAL 43 HG23 -0.14 -0.03 -0.12 -0.04 0.95 0.61 2dk3A18 THR 44 H -0.06 0.49 0.28 -0.55 8.28 8.43 2dk3A18 THR 44 HA -0.03 0.21 0.85 -0.75 4.39 4.67 2dk3A18 THR 44 HB -0.04 0.11 -0.05 -0.04 4.32 4.29 2dk3A18 THR 44 HG23 -0.03 -0.04 -0.27 -0.04 1.22 0.84 2dk3A18 GLY 45 H 0.00 0.28 0.18 -0.55 8.43 8.35 2dk3A18 GLY 45 HA2 0.03 0.25 0.94 -0.51 4.01 4.73 2dk3A18 GLY 45 HA3 0.06 -0.06 0.30 -0.51 4.01 3.80 2dk3A18 GLU 46 H 0.05 0.17 0.14 -0.55 8.60 8.42 2dk3A18 GLU 46 HA 0.05 0.16 0.55 -0.75 4.29 4.30 2dk3A18 GLU 46 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 2dk3A18 GLU 46 HB3 0.06 0.09 -0.01 -0.04 1.99 2.08 2dk3A18 GLU 46 HG2 0.03 0.07 0.06 -0.04 2.34 2.46 2dk3A18 GLU 46 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 2dk3A18 LEU 47 H 0.06 0.38 0.18 -0.55 8.37 8.45 2dk3A18 LEU 47 HA 0.09 0.02 -0.00 -0.75 4.35 3.71 2dk3A18 LEU 47 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 2dk3A18 LEU 47 HB3 0.05 0.14 0.21 -0.04 1.64 1.99 2dk3A18 LEU 47 HG 0.02 -0.18 -0.35 -0.04 1.64 1.09 2dk3A18 LEU 47 HD13 -0.03 -0.03 -0.27 -0.04 0.93 0.55 2dk3A18 LEU 47 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 2dk3A18 HIS 48 H 0.13 0.77 0.40 -0.55 8.41 9.17 2dk3A18 HIS 48 HA 0.07 0.14 0.95 -0.75 4.63 5.04 2dk3A18 HIS 48 HB2 0.06 -0.02 0.07 -0.04 3.26 3.33 2dk3A18 HIS 48 HB3 0.06 0.14 0.10 -0.04 3.20 3.46 2dk3A18 HIS 48 HD2 0.11 0.09 0.14 -0.04 6.97 7.25 2dk3A18 HIS 48 HE1 -0.07 -0.00 -0.04 -0.04 7.75 7.59 2dk3A18 ASN 49 H 0.11 0.24 0.14 -0.55 8.53 8.48 2dk3A18 ASN 49 HA 0.07 0.06 0.31 -0.75 4.76 4.45 2dk3A18 ASN 49 HB2 0.08 0.17 -0.10 -0.04 2.88 2.99 2dk3A18 ASN 49 HB3 0.11 0.02 0.18 -0.04 2.79 3.06 2dk3A18 ASN 49 HD21 0.08 0.01 0.04 -0.04 7.03 7.12 2dk3A18 ASN 49 HD22 0.08 0.02 0.01 -0.04 7.74 7.81 2dk3A18 GLY 50 H 0.02 0.09 -0.63 -0.55 8.43 7.36 2dk3A18 GLY 50 HA2 -0.09 0.07 0.05 -0.51 4.01 3.52 2dk3A18 GLY 50 HA3 -0.11 0.06 0.47 -0.51 4.01 3.92 2dk3A18 TRP 51 H -0.02 0.16 -0.34 -0.55 7.97 7.22 2dk3A18 TRP 51 HA -0.06 0.15 0.80 -0.75 4.62 4.76 2dk3A18 TRP 51 HB2 -0.67 0.26 0.03 -0.04 3.23 2.80 2dk3A18 TRP 51 HB3 -0.17 -0.05 -0.09 -0.04 3.23 2.88 2dk3A18 TRP 51 HD1 -0.16 0.22 -0.35 -0.04 7.22 6.88 2dk3A18 TRP 51 HE1 -0.05 -0.00 -0.02 -0.04 10.20 10.08 2dk3A18 TRP 51 HE3 -0.01 -0.07 -0.34 -0.04 7.59 7.12 2dk3A18 TRP 51 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.38 2dk3A18 TRP 51 HZ3 -0.04 0.19 -0.26 -0.04 7.13 6.98 2dk3A18 TRP 51 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 2dk3A18 ILE 52 H 0.10 0.37 0.19 -0.55 8.25 8.36 2dk3A18 ILE 52 HA 0.17 0.23 0.73 -0.75 4.18 4.56 2dk3A18 ILE 52 HB 0.07 -0.00 -0.07 -0.04 1.89 1.85 2dk3A18 ILE 52 HG12 0.06 0.10 -0.02 -0.04 1.49 1.59 2dk3A18 ILE 52 HG13 0.02 0.00 -0.11 -0.04 1.21 1.08 2dk3A18 ILE 52 HG23 0.05 -0.03 -0.02 -0.04 0.93 0.89 2dk3A18 ILE 52 HD13 0.01 -0.02 -0.39 -0.04 0.88 0.43 2dk3A18 ASP 53 H 0.12 0.17 0.05 -0.55 8.40 8.20 2dk3A18 ASP 53 HA 0.18 0.32 0.70 -0.75 4.63 5.09 2dk3A18 ASP 53 HB2 0.07 -0.03 -0.05 -0.04 2.71 2.66 2dk3A18 ASP 53 HB3 0.07 0.02 -0.15 -0.04 2.70 2.60 2dk3A18 VAL 54 H 0.07 0.47 0.25 -0.55 8.24 8.48 2dk3A18 VAL 54 HA -0.20 0.01 0.80 -0.75 4.13 3.98 2dk3A18 VAL 54 HB -0.33 0.03 -0.29 -0.04 2.12 1.49 2dk3A18 VAL 54 HG13 -0.56 0.02 -0.03 -0.04 0.97 0.36 2dk3A18 VAL 54 HG23 -1.04 0.05 -0.45 -0.04 0.95 -0.53 2dk3A18 THR 55 H -0.22 0.62 0.13 -0.55 8.28 8.26 2dk3A18 THR 55 HA -0.04 0.25 0.86 -0.75 4.39 4.70 2dk3A18 THR 55 HB -0.06 0.09 0.13 -0.04 4.32 4.44 2dk3A18 THR 55 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 2dk3A18 TRP 56 H 0.04 0.47 0.19 -0.55 7.97 8.12 2dk3A18 TRP 56 HA 0.01 -0.04 0.49 -0.75 4.62 4.32 2dk3A18 TRP 56 HB2 0.04 0.01 0.06 -0.04 3.23 3.30 2dk3A18 TRP 56 HB3 0.02 0.02 0.04 -0.04 3.23 3.27 2dk3A18 TRP 56 HD1 0.09 0.24 0.04 -0.04 7.22 7.55 2dk3A18 TRP 56 HE1 0.26 0.01 -0.10 -0.04 10.20 10.33 2dk3A18 TRP 56 HE3 -0.04 0.11 -0.35 -0.04 7.59 7.27 2dk3A18 TRP 56 HZ2 -0.37 0.01 -0.18 -0.04 7.44 6.86 2dk3A18 TRP 56 HZ3 -0.16 0.02 -0.07 -0.04 7.13 6.88 2dk3A18 TRP 56 HH2 -0.17 0.01 -0.30 -0.04 7.19 6.68 2dk3A18 ASP 57 H 0.20 0.23 0.23 -0.55 8.40 8.52 2dk3A18 ASP 57 HA 0.08 0.09 0.31 -0.75 4.63 4.35 2dk3A18 ASP 57 HB2 0.07 0.04 0.15 -0.04 2.71 2.94 2dk3A18 ASP 57 HB3 0.10 -0.02 0.14 -0.04 2.70 2.88 2dk3A18 ALA 58 H 0.16 0.04 -0.32 -0.55 8.40 7.73 2dk3A18 ALA 58 HA 0.06 0.04 0.21 -0.75 4.34 3.90 2dk3A18 ALA 58 HB3 0.07 0.02 -0.29 -0.04 1.41 1.17 2dk3A18 GLY 59 H 0.15 0.11 -0.39 -0.55 8.43 7.76 2dk3A18 GLY 59 HA2 0.07 0.03 0.23 -0.51 4.01 3.84 2dk3A18 GLY 59 HA3 0.06 0.17 0.92 -0.51 4.01 4.65 2dk3A18 GLY 60 H 0.15 0.29 0.08 -0.55 8.43 8.40 2dk3A18 GLY 60 HA2 0.09 0.05 0.48 -0.51 4.01 4.11 2dk3A18 GLY 60 HA3 0.13 0.09 0.32 -0.51 4.01 4.04 2dk3A18 SER 61 H 0.08 0.21 0.15 -0.55 8.46 8.36 2dk3A18 SER 61 HA 0.11 0.39 1.05 -0.75 4.49 5.28 2dk3A18 SER 61 HB2 0.03 -0.07 -0.14 -0.04 3.95 3.74 2dk3A18 SER 61 HB3 0.04 0.01 -0.09 -0.04 3.93 3.85 2dk3A18 ASN 62 H 0.19 0.36 0.27 -0.55 8.53 8.80 2dk3A18 ASN 62 HA 0.04 0.12 0.61 -0.75 4.76 4.78 2dk3A18 ASN 62 HB2 -0.00 0.11 -0.20 -0.04 2.88 2.75 2dk3A18 ASN 62 HB3 0.09 -0.02 -0.11 -0.04 2.79 2.71 2dk3A18 ASN 62 HD21 -0.09 0.06 0.08 -0.04 7.03 7.04 2dk3A18 ASN 62 HD22 -0.15 0.01 0.05 -0.04 7.74 7.61 2dk3A18 SER 63 H 0.03 0.17 0.12 -0.55 8.46 8.23 2dk3A18 SER 63 HA 0.29 0.22 0.63 -0.75 4.49 4.88 2dk3A18 SER 63 HB2 0.46 -0.00 -0.19 -0.04 3.95 4.17 2dk3A18 SER 63 HB3 0.17 -0.01 -0.05 -0.04 3.93 4.00 2dk3A18 TYR 64 H 0.38 0.56 0.28 -0.55 8.29 8.97 2dk3A18 TYR 64 HA 0.14 0.20 0.93 -0.75 4.56 5.07 2dk3A18 TYR 64 HB2 0.11 0.01 0.00 -0.04 3.06 3.14 2dk3A18 TYR 64 HB3 0.12 -0.04 -0.03 -0.04 2.98 2.98 2dk3A18 TYR 64 HD2 0.15 0.04 -0.15 -0.04 7.15 7.14 2dk3A18 TYR 64 HE2 -0.38 0.01 -0.13 -0.04 6.85 6.32 2dk3A18 ARG 65 H -0.23 0.19 0.17 -0.55 8.46 8.04 2dk3A18 ARG 65 HA -1.46 0.14 0.67 -0.75 4.34 2.94 2dk3A18 ARG 65 HB2 -0.29 0.03 0.26 -0.04 1.90 1.86 2dk3A18 ARG 65 HB3 -0.43 0.00 0.17 -0.04 1.80 1.50 2dk3A18 ARG 65 HG2 -1.13 0.00 0.12 -0.04 1.67 0.63 2dk3A18 ARG 65 HG3 -0.76 0.05 0.08 -0.04 1.67 0.99 2dk3A18 ARG 65 HD2 -0.18 -0.09 0.03 -0.04 3.22 2.94 2dk3A18 ARG 65 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 2dk3A18 MET 66 H -0.58 0.47 0.33 -0.55 8.47 8.14 2dk3A18 MET 66 HA -0.21 0.12 0.99 -0.75 4.52 4.67 2dk3A18 MET 66 HB2 -0.11 -0.00 -0.02 -0.04 2.15 1.97 2dk3A18 MET 66 HB3 0.02 -0.01 0.17 -0.04 2.03 2.17 2dk3A18 MET 66 HG2 0.02 0.02 -0.28 -0.04 2.63 2.35 2dk3A18 MET 66 HG3 0.06 0.02 -0.07 -0.04 2.56 2.53 2dk3A18 MET 66 HE3 0.20 -0.02 -0.11 -0.04 2.10 2.13 2dk3A18 GLY 67 H -0.54 0.13 -0.02 -0.55 8.43 7.46 2dk3A18 GLY 67 HA2 -0.67 -0.01 0.24 -0.51 4.01 3.06 2dk3A18 GLY 67 HA3 -0.35 0.25 0.70 -0.51 4.01 4.10 2dk3A18 ALA 68 H -0.43 0.23 0.26 -0.55 8.40 7.91 2dk3A18 ALA 68 HA -0.03 0.19 0.43 -0.75 4.34 4.18 2dk3A18 ALA 68 HB3 -0.13 0.06 0.17 -0.04 1.41 1.47 2dk3A18 GLU 69 H -0.21 -0.06 -0.15 -0.55 8.60 7.63 2dk3A18 GLU 69 HA -0.03 0.29 0.87 -0.75 4.29 4.67 2dk3A18 GLU 69 HB2 -0.07 -0.06 0.02 -0.04 2.09 1.94 2dk3A18 GLU 69 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 2dk3A18 GLU 69 HG2 0.06 0.11 -0.09 -0.04 2.34 2.39 2dk3A18 GLU 69 HG3 0.09 -0.10 -0.10 -0.04 2.34 2.19 2dk3A18 GLY 70 H -0.20 0.33 -0.53 -0.55 8.43 7.49 2dk3A18 GLY 70 HA2 -0.19 0.02 0.26 -0.51 4.01 3.58 2dk3A18 GLY 70 HA3 -0.07 0.16 0.50 -0.51 4.01 4.09 2dk3A18 LYS 71 H -0.34 -0.12 -0.21 -0.55 8.42 7.20 2dk3A18 LYS 71 HA -0.06 0.20 0.81 -0.75 4.32 4.52 2dk3A18 LYS 71 HB2 -0.15 -0.12 -0.01 -0.04 1.87 1.55 2dk3A18 LYS 71 HB3 -0.06 0.05 -0.06 -0.04 1.79 1.68 2dk3A18 LYS 71 HG2 -0.08 0.09 -0.70 -0.04 1.46 0.73 2dk3A18 LYS 71 HG3 -0.06 0.01 -0.13 -0.04 1.46 1.24 2dk3A18 LYS 71 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2dk3A18 LYS 71 HD3 -0.00 0.09 0.10 -0.04 1.68 1.83 2dk3A18 LYS 71 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.01 2dk3A18 LYS 71 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2dk3A18 PHE 72 H 0.20 0.22 0.03 -0.55 8.34 8.23 2dk3A18 PHE 72 HA -0.02 0.12 0.89 -0.75 4.62 4.85 2dk3A18 PHE 72 HB2 0.02 -0.03 0.22 -0.04 3.15 3.32 2dk3A18 PHE 72 HB3 0.01 0.17 0.11 -0.04 3.06 3.31 2dk3A18 PHE 72 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 2dk3A18 PHE 72 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.29 2dk3A18 PHE 72 HZ -0.00 -0.06 -0.17 -0.04 7.32 7.04 2dk3A18 ASP 73 H 0.07 0.87 0.34 -0.55 8.40 9.14 2dk3A18 ASP 73 HA 0.27 0.00 0.32 -0.75 4.63 4.47 2dk3A18 ASP 73 HB2 0.28 -0.04 0.09 -0.04 2.71 2.99 2dk3A18 ASP 73 HB3 0.49 -0.05 -0.05 -0.04 2.70 3.05 2dk3A18 LEU 74 H 0.19 0.07 -0.03 -0.55 8.37 8.05 2dk3A18 LEU 74 HA 0.21 0.29 0.85 -0.75 4.35 4.94 2dk3A18 LEU 74 HB2 0.07 -0.03 -0.07 -0.04 1.64 1.57 2dk3A18 LEU 74 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2dk3A18 LEU 74 HG 0.15 -0.11 -0.17 -0.04 1.64 1.48 2dk3A18 LEU 74 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2dk3A18 LEU 74 HD23 -0.13 0.03 -0.21 -0.04 0.89 0.54 2dk3A18 LYS 75 H 0.03 0.35 0.25 -0.55 8.42 8.49 2dk3A18 LYS 75 HA 0.00 0.04 0.49 -0.75 4.32 4.10 2dk3A18 LYS 75 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 2dk3A18 LYS 75 HB3 0.03 0.05 -0.33 -0.04 1.79 1.50 2dk3A18 LYS 75 HG2 0.01 0.04 -0.46 -0.04 1.46 1.01 2dk3A18 LYS 75 HG3 -0.03 0.23 -0.43 -0.04 1.46 1.19 2dk3A18 LYS 75 HD2 0.00 -0.11 -0.12 -0.04 1.69 1.42 2dk3A18 LYS 75 HD3 -0.02 0.18 -0.22 -0.04 1.68 1.58 2dk3A18 LYS 75 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 2dk3A18 LYS 75 HE3 -0.04 0.18 -0.10 -0.04 2.99 2.99 2dk3A18 LEU 76 H -0.08 0.08 0.13 -0.55 8.37 7.96 2dk3A18 LEU 76 HA -0.19 0.21 0.54 -0.75 4.35 4.15 2dk3A18 LEU 76 HB2 -0.11 0.01 0.10 -0.04 1.64 1.60 2dk3A18 LEU 76 HB3 -0.11 -0.00 0.14 -0.04 1.64 1.63 2dk3A18 LEU 76 HG -0.15 -0.08 0.14 -0.04 1.64 1.51 2dk3A18 LEU 76 HD13 -0.44 -0.01 0.07 -0.04 0.93 0.50 2dk3A18 LEU 76 HD23 -0.18 0.04 0.06 -0.04 0.89 0.77 2dk3A18 ALA 77 H -0.16 0.27 -0.01 -0.55 8.40 7.96 2dk3A18 ALA 77 HA -0.04 0.14 0.31 -0.75 4.34 4.00 2dk3A18 ALA 77 HB3 -0.01 0.03 -0.16 -0.04 1.41 1.23 2dk3A18 PRO 78 HA -0.01 0.04 0.41 -0.51 4.44 4.37 2dk3A18 PRO 78 HB2 -0.01 0.06 0.15 -0.04 2.28 2.44 2dk3A18 PRO 78 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2dk3A18 PRO 78 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 2dk3A18 PRO 78 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2dk3A18 PRO 78 HD2 -0.01 0.08 0.09 -0.04 3.68 3.79 2dk3A18 PRO 78 HD3 -0.03 0.16 0.12 -0.04 3.65 3.87 2dk3A18 GLY 79 H 0.02 0.14 0.33 -0.55 8.43 8.37 2dk3A18 GLY 79 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2dk3A18 GLY 79 HA3 0.01 0.25 0.85 -0.51 4.01 4.61 2dk3A18 TYR 80 H 0.11 0.13 0.14 -0.55 8.29 8.11 2dk3A18 TYR 80 HA -0.02 0.21 0.59 -0.75 4.56 4.58 2dk3A18 TYR 80 HB2 -0.04 -0.04 0.08 -0.04 3.06 3.02 2dk3A18 TYR 80 HB3 -0.06 -0.16 0.20 -0.04 2.98 2.92 2dk3A18 TYR 80 HD2 -0.04 -0.13 -0.01 -0.04 7.15 6.93 2dk3A18 TYR 80 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 2dk3A18 SER 81 H 0.08 -0.02 0.12 -0.55 8.46 8.10 2dk3A18 SER 81 HA -0.03 -0.06 0.34 -0.75 4.49 3.98 2dk3A18 SER 81 HB2 -0.09 0.28 -0.38 -0.04 3.95 3.72 2dk3A18 SER 81 HB3 -0.06 -0.00 0.25 -0.04 3.93 4.08 2dk3A18 GLY 82 H 0.16 -0.08 0.01 -0.55 8.43 7.97 2dk3A18 GLY 82 HA2 0.49 0.02 0.35 -0.51 4.01 4.37 2dk3A18 GLY 82 HA3 0.26 0.02 0.32 -0.51 4.01 4.10 2dk3A18 PRO 83 HA -0.09 0.12 0.37 -0.51 4.44 4.34 2dk3A18 PRO 83 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 2dk3A18 PRO 83 HB3 0.17 0.03 0.09 -0.04 2.02 2.26 2dk3A18 PRO 83 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 2dk3A18 PRO 83 HG3 0.10 0.10 0.07 -0.04 2.03 2.27 2dk3A18 PRO 83 HD2 0.36 0.06 0.20 -0.04 3.68 4.27 2dk3A18 PRO 83 HD3 0.52 0.10 0.20 -0.04 3.65 4.43 2dk3A18 SER 84 H 0.01 0.01 -0.74 -0.55 8.46 7.19 2dk3A18 SER 84 HA -0.01 -0.01 0.24 -0.75 4.49 3.96 2dk3A18 SER 84 HB2 -0.09 0.12 -0.13 -0.04 3.95 3.81 2dk3A18 SER 84 HB3 -0.05 0.18 0.21 -0.04 3.93 4.23 2dk3A18 SER 85 H 0.03 0.06 -0.25 -0.55 8.46 7.76 2dk3A18 SER 85 HA 0.00 0.09 0.59 -0.75 4.49 4.42 2dk3A18 SER 85 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.84 2dk3A18 SER 85 HB3 0.00 0.19 -0.18 -0.04 3.93 3.90 2dk3A18 GLY 86 H 0.00 0.19 -0.03 -0.55 8.43 8.04 2dk3A18 GLY 86 HA2 0.00 0.05 0.12 -0.51 4.01 3.67 2dk3A18 GLY 86 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73