============================================================================= 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 -8.321 -5.767 -4.679 -99.200 -91.000 TRP 28 1.040 -3.170 13.370 1.319 -99.200 -91.000 TRP6 28 1.020 -1.766 11.781 0.284 -99.200 -91.000 TRP 30 1.040 0.085 11.704 4.538 -99.200 -91.000 TRP6 30 1.020 2.045 11.617 5.848 -99.200 -91.000 HIS 48 0.900 5.576 -2.605 6.263 -99.200 -91.000 TRP 51 1.040 2.225 1.440 9.735 -99.200 -91.000 TRP6 51 1.020 2.252 3.760 9.305 -99.200 -91.000 TRP 56 1.040 3.228 9.279 -3.335 -99.200 -91.000 TRP6 56 1.020 0.921 8.907 -3.659 -99.200 -91.000 TYR 64 0.840 1.595 8.151 2.408 -99.200 -91.000 PHE 72 1.000 -8.632 0.877 5.428 -99.200 -91.000 TYR 80 0.840 -4.483 -1.931 -9.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A16 GLY 1 HA2 0.00 -0.12 0.21 -0.51 4.01 3.60 2dk3A16 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 2dk3A16 SER 2 H 0.00 0.09 0.06 -0.55 8.46 8.06 2dk3A16 SER 2 HA 0.00 0.09 0.27 -0.75 4.49 4.10 2dk3A16 SER 2 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 2dk3A16 SER 2 HB3 -0.00 -0.09 -0.07 -0.04 3.93 3.73 2dk3A16 SER 3 H 0.00 -0.02 -0.31 -0.55 8.46 7.59 2dk3A16 SER 3 HA 0.00 -0.07 0.25 -0.75 4.49 3.92 2dk3A16 SER 3 HB2 0.00 -0.07 0.18 -0.04 3.95 4.02 2dk3A16 SER 3 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 2dk3A16 GLY 4 H 0.00 -0.14 -0.59 -0.55 8.43 7.16 2dk3A16 GLY 4 HA2 0.00 -0.11 0.32 -0.51 4.01 3.71 2dk3A16 GLY 4 HA3 0.00 0.15 0.66 -0.51 4.01 4.31 2dk3A16 SER 5 H -0.00 0.11 0.10 -0.55 8.46 8.12 2dk3A16 SER 5 HA 0.00 0.23 0.99 -0.75 4.49 4.97 2dk3A16 SER 5 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2dk3A16 SER 5 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2dk3A16 SER 6 H 0.01 0.22 0.15 -0.55 8.46 8.30 2dk3A16 SER 6 HA 0.01 0.22 0.93 -0.75 4.49 4.89 2dk3A16 SER 6 HB2 0.01 0.04 -0.10 -0.04 3.95 3.86 2dk3A16 SER 6 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2dk3A16 GLY 7 H 0.01 0.24 0.11 -0.55 8.43 8.24 2dk3A16 GLY 7 HA2 0.02 -0.03 0.40 -0.51 4.01 3.90 2dk3A16 GLY 7 HA3 0.02 0.15 0.28 -0.51 4.01 3.94 2dk3A16 VAL 8 H 0.03 -0.04 0.17 -0.55 8.24 7.85 2dk3A16 VAL 8 HA 0.02 0.29 0.94 -0.75 4.13 4.62 2dk3A16 VAL 8 HB 0.02 0.05 -0.04 -0.04 2.12 2.11 2dk3A16 VAL 8 HG13 0.02 -0.02 0.03 -0.04 0.97 0.97 2dk3A16 VAL 8 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2dk3A16 ARG 9 H 0.04 -0.09 0.21 -0.55 8.46 8.06 2dk3A16 ARG 9 HA -0.00 0.28 0.92 -0.75 4.34 4.78 2dk3A16 ARG 9 HB2 0.13 0.05 0.07 -0.04 1.90 2.12 2dk3A16 ARG 9 HB3 0.06 0.07 0.05 -0.04 1.80 1.94 2dk3A16 ARG 9 HG2 0.06 -0.05 0.12 -0.04 1.67 1.76 2dk3A16 ARG 9 HG3 0.12 -0.02 0.03 -0.04 1.67 1.75 2dk3A16 ARG 9 HD2 0.15 0.02 -0.03 -0.04 3.22 3.32 2dk3A16 ARG 9 HD3 0.08 0.04 0.02 -0.04 3.22 3.31 2dk3A16 SER 10 H 0.05 -0.05 0.06 -0.55 8.46 7.97 2dk3A16 SER 10 HA 0.04 0.18 0.73 -0.75 4.49 4.68 2dk3A16 SER 10 HB2 0.08 -0.01 0.17 -0.04 3.95 4.15 2dk3A16 SER 10 HB3 0.09 0.06 0.20 -0.04 3.93 4.24 2dk3A16 GLN 11 H -0.05 0.31 -0.70 -0.55 8.47 7.49 2dk3A16 GLN 11 HA 0.06 0.22 0.49 -0.75 4.36 4.37 2dk3A16 GLN 11 HB2 0.04 0.09 -0.18 -0.04 2.15 2.07 2dk3A16 GLN 11 HB3 0.01 0.00 -0.02 -0.04 2.02 1.97 2dk3A16 GLN 11 HG2 0.22 -0.04 -0.26 -0.04 2.40 2.28 2dk3A16 GLN 11 HG3 0.28 0.02 -0.08 -0.04 2.39 2.56 2dk3A16 GLN 11 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 2dk3A16 GLN 11 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2dk3A16 VAL 12 H -0.07 0.18 0.03 -0.55 8.24 7.83 2dk3A16 VAL 12 HA 0.14 0.10 0.38 -0.75 4.13 4.00 2dk3A16 VAL 12 HB -0.15 0.05 0.15 -0.04 2.12 2.14 2dk3A16 VAL 12 HG13 -0.33 0.03 0.04 -0.04 0.97 0.67 2dk3A16 VAL 12 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.79 2dk3A16 LEU 13 H 0.00 0.08 -0.49 -0.55 8.37 7.41 2dk3A16 LEU 13 HA 0.05 0.02 0.33 -0.75 4.35 4.00 2dk3A16 LEU 13 HB2 0.06 0.17 -0.08 -0.04 1.64 1.75 2dk3A16 LEU 13 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 2dk3A16 LEU 13 HG 0.13 -0.14 0.02 -0.04 1.64 1.60 2dk3A16 LEU 13 HD13 0.20 0.02 0.07 -0.04 0.93 1.18 2dk3A16 LEU 13 HD23 0.20 -0.03 0.08 -0.04 0.89 1.11 2dk3A16 LYS 14 H 0.07 0.44 -0.74 -0.55 8.42 7.64 2dk3A16 LYS 14 HA -0.07 0.09 0.45 -0.75 4.32 4.03 2dk3A16 LYS 14 HB2 -0.34 0.13 0.08 -0.04 1.87 1.69 2dk3A16 LYS 14 HB3 -0.29 -0.04 0.05 -0.04 1.79 1.47 2dk3A16 LYS 14 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 2dk3A16 LYS 14 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 2dk3A16 LYS 14 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2dk3A16 LYS 14 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.69 2dk3A16 LYS 14 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2dk3A16 LYS 14 HE3 -0.15 0.00 -0.02 -0.04 2.99 2.79 2dk3A16 TYR 15 H 0.24 0.47 -0.16 -0.55 8.29 8.28 2dk3A16 TYR 15 HA 0.04 0.19 0.74 -0.75 4.56 4.78 2dk3A16 TYR 15 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 2dk3A16 TYR 15 HB3 0.12 -0.06 0.13 -0.04 2.98 3.13 2dk3A16 TYR 15 HD2 0.06 0.01 0.11 -0.04 7.15 7.28 2dk3A16 TYR 15 HE2 0.01 -0.00 -0.15 -0.04 6.85 6.67 2dk3A16 MET 16 H 0.08 0.22 -0.21 -0.55 8.47 8.02 2dk3A16 MET 16 HA -0.02 -0.03 0.33 -0.75 4.52 4.04 2dk3A16 MET 16 HB2 0.02 0.18 0.21 -0.04 2.15 2.53 2dk3A16 MET 16 HB3 -0.01 -0.07 0.06 -0.04 2.03 1.97 2dk3A16 MET 16 HG2 0.04 0.13 -0.23 -0.04 2.63 2.52 2dk3A16 MET 16 HG3 0.03 -0.06 -0.08 -0.04 2.56 2.41 2dk3A16 MET 16 HE3 -0.05 0.05 -0.19 -0.04 2.10 1.87 2dk3A16 VAL 17 H -0.02 0.29 0.40 -0.55 8.24 8.37 2dk3A16 VAL 17 HA 0.00 0.16 0.81 -0.75 4.13 4.35 2dk3A16 VAL 17 HB 0.02 0.05 -0.11 -0.04 2.12 2.03 2dk3A16 VAL 17 HG13 0.01 0.00 -0.26 -0.04 0.97 0.68 2dk3A16 VAL 17 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 2dk3A16 PRO 18 HA -0.03 -0.06 -0.23 -0.51 4.44 3.61 2dk3A16 PRO 18 HB2 -0.00 0.12 -0.02 -0.04 2.28 2.33 2dk3A16 PRO 18 HB3 0.00 -0.04 -0.76 -0.04 2.02 1.18 2dk3A16 PRO 18 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2dk3A16 PRO 18 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.96 2dk3A16 PRO 18 HD2 0.01 0.13 0.06 -0.04 3.68 3.85 2dk3A16 PRO 18 HD3 0.01 0.06 -0.13 -0.04 3.65 3.55 2dk3A16 GLY 19 H -0.05 0.35 0.35 -0.55 8.43 8.53 2dk3A16 GLY 19 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 2dk3A16 GLY 19 HA3 0.00 0.12 0.77 -0.51 4.01 4.40 2dk3A16 ALA 20 H -0.05 0.24 0.18 -0.55 8.40 8.23 2dk3A16 ALA 20 HA 0.11 0.18 0.67 -0.75 4.34 4.55 2dk3A16 ALA 20 HB3 -0.24 -0.03 0.13 -0.04 1.41 1.24 2dk3A16 ARG 21 H -0.77 0.14 0.17 -0.55 8.46 7.45 2dk3A16 ARG 21 HA -0.16 0.30 1.01 -0.75 4.34 4.74 2dk3A16 ARG 21 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.87 2dk3A16 ARG 21 HB3 -0.04 0.02 0.01 -0.04 1.80 1.75 2dk3A16 ARG 21 HG2 0.09 -0.02 -0.17 -0.04 1.67 1.54 2dk3A16 ARG 21 HG3 0.14 0.03 -0.04 -0.04 1.67 1.77 2dk3A16 ARG 21 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 2dk3A16 ARG 21 HD3 -0.02 0.09 -0.02 -0.04 3.22 3.23 2dk3A16 VAL 22 H -0.20 0.45 0.05 -0.55 8.24 8.00 2dk3A16 VAL 22 HA -0.16 0.13 0.73 -0.75 4.13 4.08 2dk3A16 VAL 22 HB -0.12 0.03 -0.05 -0.04 2.12 1.93 2dk3A16 VAL 22 HG13 -0.22 0.01 -0.38 -0.04 0.97 0.34 2dk3A16 VAL 22 HG23 -0.40 -0.03 -0.30 -0.04 0.95 0.18 2dk3A16 ILE 23 H -0.01 0.81 0.21 -0.55 8.25 8.72 2dk3A16 ILE 23 HA 0.27 0.06 0.86 -0.75 4.18 4.62 2dk3A16 ILE 23 HB -0.01 -0.00 0.23 -0.04 1.89 2.07 2dk3A16 ILE 23 HG12 -0.01 0.05 -0.19 -0.04 1.49 1.30 2dk3A16 ILE 23 HG13 0.01 0.06 -0.32 -0.04 1.21 0.93 2dk3A16 ILE 23 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.73 2dk3A16 ILE 23 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.82 2dk3A16 ARG 24 H -0.12 0.16 0.15 -0.55 8.46 8.10 2dk3A16 ARG 24 HA 0.05 0.00 0.43 -0.75 4.34 4.07 2dk3A16 ARG 24 HB2 -0.45 0.01 0.13 -0.04 1.90 1.55 2dk3A16 ARG 24 HB3 -0.64 0.12 0.00 -0.04 1.80 1.24 2dk3A16 ARG 24 HG2 -3.60 -0.04 0.03 -0.04 1.67 -1.98 2dk3A16 ARG 24 HG3 -1.06 -0.04 0.07 -0.04 1.67 0.61 2dk3A16 ARG 24 HD2 -1.78 -0.07 -0.01 -0.04 3.22 1.32 2dk3A16 ARG 24 HD3 -0.83 0.01 0.02 -0.04 3.22 2.39 2dk3A16 GLY 25 H 0.57 0.44 0.32 -0.55 8.43 9.22 2dk3A16 GLY 25 HA2 0.13 0.12 0.63 -0.51 4.01 4.38 2dk3A16 GLY 25 HA3 0.25 0.03 -0.20 -0.51 4.01 3.58 2dk3A16 LEU 26 H 0.12 0.15 0.08 -0.55 8.37 8.17 2dk3A16 LEU 26 HA 0.11 0.08 0.35 -0.75 4.35 4.13 2dk3A16 LEU 26 HB2 0.11 -0.03 0.14 -0.04 1.64 1.82 2dk3A16 LEU 26 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 2dk3A16 LEU 26 HG 0.05 0.00 0.06 -0.04 1.64 1.72 2dk3A16 LEU 26 HD13 0.04 0.01 0.04 -0.04 0.93 0.99 2dk3A16 LEU 26 HD23 0.05 0.00 0.06 -0.04 0.89 0.95 2dk3A16 ASP 27 H 0.19 0.25 -0.35 -0.55 8.40 7.94 2dk3A16 ASP 27 HA 0.10 0.16 0.54 -0.75 4.63 4.67 2dk3A16 ASP 27 HB2 0.13 0.09 -0.45 -0.04 2.71 2.44 2dk3A16 ASP 27 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 2dk3A16 TRP 28 H 0.34 0.49 -0.63 -0.55 7.97 7.63 2dk3A16 TRP 28 HA 0.33 -0.01 0.62 -0.75 4.62 4.81 2dk3A16 TRP 28 HB2 0.16 0.18 0.15 -0.04 3.23 3.67 2dk3A16 TRP 28 HB3 0.11 0.04 0.22 -0.04 3.23 3.56 2dk3A16 TRP 28 HD1 0.12 0.18 0.14 -0.04 7.22 7.61 2dk3A16 TRP 28 HE1 0.14 0.04 -0.41 -0.04 10.20 9.93 2dk3A16 TRP 28 HE3 0.25 0.11 0.12 -0.04 7.59 8.04 2dk3A16 TRP 28 HZ2 -0.22 -0.33 -0.10 -0.04 7.44 6.75 2dk3A16 TRP 28 HZ3 0.08 0.02 -0.14 -0.04 7.13 7.05 2dk3A16 TRP 28 HH2 -0.80 -0.00 -0.14 -0.04 7.19 6.21 2dk3A16 LYS 29 H -0.23 0.36 0.10 -0.55 8.42 8.10 2dk3A16 LYS 29 HA -0.21 0.16 0.48 -0.75 4.32 4.00 2dk3A16 LYS 29 HB2 -0.47 -0.00 0.18 -0.04 1.87 1.54 2dk3A16 LYS 29 HB3 -0.27 0.02 0.04 -0.04 1.79 1.53 2dk3A16 LYS 29 HG2 -0.43 -0.01 0.07 -0.04 1.46 1.04 2dk3A16 LYS 29 HG3 -0.77 -0.01 0.09 -0.04 1.46 0.73 2dk3A16 LYS 29 HD2 -2.86 -0.03 -0.09 -0.04 1.69 -1.33 2dk3A16 LYS 29 HD3 -0.97 0.02 0.12 -0.04 1.68 0.82 2dk3A16 LYS 29 HE2 -0.42 0.00 0.04 -0.04 2.99 2.57 2dk3A16 LYS 29 HE3 -0.69 -0.04 0.03 -0.04 2.99 2.25 2dk3A16 TRP 30 H -0.41 0.49 -0.80 -0.55 7.97 6.71 2dk3A16 TRP 30 HA -0.21 0.20 0.82 -0.75 4.62 4.67 2dk3A16 TRP 30 HB2 -1.44 0.02 -0.14 -0.04 3.23 1.62 2dk3A16 TRP 30 HB3 -0.30 -0.16 0.02 -0.04 3.23 2.75 2dk3A16 TRP 30 HD1 -1.63 -0.01 -0.14 -0.04 7.22 5.40 2dk3A16 TRP 30 HE1 -0.30 -0.04 -0.04 -0.04 10.20 9.78 2dk3A16 TRP 30 HE3 -0.19 -0.07 0.02 -0.04 7.59 7.31 2dk3A16 TRP 30 HZ2 -0.42 -0.01 0.03 -0.04 7.44 7.00 2dk3A16 TRP 30 HZ3 -0.15 0.01 -0.00 -0.04 7.13 6.95 2dk3A16 TRP 30 HH2 -0.19 0.02 0.01 -0.04 7.19 6.99 2dk3A16 ARG 31 H 0.30 0.05 0.07 -0.55 8.46 8.32 2dk3A16 ARG 31 HA 0.25 0.30 0.89 -0.75 4.34 5.03 2dk3A16 ARG 31 HB2 0.14 -0.15 0.16 -0.04 1.90 2.01 2dk3A16 ARG 31 HB3 0.11 0.07 0.02 -0.04 1.80 1.97 2dk3A16 ARG 31 HG2 0.09 0.09 -0.10 -0.04 1.67 1.70 2dk3A16 ARG 31 HG3 0.09 -0.04 -0.10 -0.04 1.67 1.57 2dk3A16 ARG 31 HD2 0.06 0.01 -0.01 -0.04 3.22 3.23 2dk3A16 ARG 31 HD3 0.04 0.03 -0.04 -0.04 3.22 3.22 2dk3A16 ASP 32 H 0.17 0.14 0.02 -0.55 8.40 8.18 2dk3A16 ASP 32 HA 0.12 0.22 0.76 -0.75 4.63 4.97 2dk3A16 ASP 32 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 2dk3A16 ASP 32 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 2dk3A16 GLN 33 H 0.27 0.15 -0.16 -0.55 8.47 8.18 2dk3A16 GLN 33 HA -0.01 0.22 0.60 -0.75 4.36 4.42 2dk3A16 GLN 33 HB2 -0.20 -0.00 -0.05 -0.04 2.15 1.86 2dk3A16 GLN 33 HB3 -0.23 0.07 -0.04 -0.04 2.02 1.78 2dk3A16 GLN 33 HG2 0.17 -0.23 -0.05 -0.04 2.40 2.25 2dk3A16 GLN 33 HG3 -0.12 0.06 -0.03 -0.04 2.39 2.26 2dk3A16 GLN 33 HE21 0.12 -0.13 -0.13 -0.04 6.97 6.79 2dk3A16 GLN 33 HE22 0.08 0.07 -0.04 -0.04 7.69 7.77 2dk3A16 ASP 34 H -0.01 0.04 -0.11 -0.55 8.40 7.77 2dk3A16 ASP 34 HA -1.78 0.06 0.35 -0.75 4.63 2.50 2dk3A16 ASP 34 HB2 -1.73 -0.01 -0.01 -0.04 2.71 0.92 2dk3A16 ASP 34 HB3 -0.58 0.02 0.02 -0.04 2.70 2.13 2dk3A16 GLY 35 H -0.14 -0.07 -0.62 -0.55 8.43 7.05 2dk3A16 GLY 35 HA2 -0.03 0.07 0.04 -0.51 4.01 3.58 2dk3A16 GLY 35 HA3 -0.04 0.16 0.46 -0.51 4.01 4.08 2dk3A16 SER 36 H -0.01 0.23 -0.01 -0.55 8.46 8.13 2dk3A16 SER 36 HA -0.03 -0.05 0.73 -0.75 4.49 4.38 2dk3A16 SER 36 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.79 2dk3A16 SER 36 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2dk3A16 PRO 37 HA -0.03 0.00 0.37 -0.51 4.44 4.28 2dk3A16 PRO 37 HB2 -0.02 0.15 0.03 -0.04 2.28 2.40 2dk3A16 PRO 37 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2dk3A16 PRO 37 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2dk3A16 PRO 37 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2dk3A16 PRO 37 HD2 -0.00 0.14 0.28 -0.04 3.68 4.05 2dk3A16 PRO 37 HD3 -0.00 0.06 0.20 -0.04 3.65 3.87 2dk3A16 GLN 38 H -0.06 0.04 0.17 -0.55 8.47 8.06 2dk3A16 GLN 38 HA -0.11 0.24 0.68 -0.75 4.36 4.42 2dk3A16 GLN 38 HB2 -0.26 -0.11 0.07 -0.04 2.15 1.82 2dk3A16 GLN 38 HB3 -0.17 0.07 0.05 -0.04 2.02 1.93 2dk3A16 GLN 38 HG2 -0.10 -0.04 0.09 -0.04 2.40 2.31 2dk3A16 GLN 38 HG3 -0.11 0.03 -0.10 -0.04 2.39 2.16 2dk3A16 GLN 38 HE21 -0.21 0.04 -0.06 -0.04 6.97 6.70 2dk3A16 GLN 38 HE22 -0.28 0.00 0.00 -0.04 7.69 7.37 2dk3A16 GLY 39 H -0.11 0.08 -0.05 -0.55 8.43 7.80 2dk3A16 GLY 39 HA2 -0.05 0.09 0.44 -0.51 4.01 3.98 2dk3A16 GLY 39 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 2dk3A16 GLU 40 H 0.07 0.25 0.17 -0.55 8.60 8.55 2dk3A16 GLU 40 HA 0.17 0.12 1.02 -0.75 4.29 4.84 2dk3A16 GLU 40 HB2 0.04 0.02 0.06 -0.04 2.09 2.18 2dk3A16 GLU 40 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 2dk3A16 GLU 40 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.24 2dk3A16 GLU 40 HG3 0.02 -0.12 -0.56 -0.04 2.34 1.64 2dk3A16 GLY 41 H 0.13 0.64 0.36 -0.55 8.43 9.02 2dk3A16 GLY 41 HA2 0.07 0.11 0.92 -0.51 4.01 4.60 2dk3A16 GLY 41 HA3 -0.85 -0.07 0.27 -0.51 4.01 2.84 2dk3A16 THR 42 H -0.55 0.12 -0.16 -0.55 8.28 7.14 2dk3A16 THR 42 HA -0.21 0.15 0.79 -0.75 4.39 4.36 2dk3A16 THR 42 HB -0.13 0.06 0.08 -0.04 4.32 4.30 2dk3A16 THR 42 HG23 -0.08 0.04 -0.16 -0.04 1.22 0.99 2dk3A16 VAL 43 H -0.24 0.17 -0.01 -0.55 8.24 7.62 2dk3A16 VAL 43 HA -0.22 -0.02 0.54 -0.75 4.13 3.68 2dk3A16 VAL 43 HB -0.12 0.12 0.17 -0.04 2.12 2.25 2dk3A16 VAL 43 HG13 -0.07 -0.01 -0.33 -0.04 0.97 0.51 2dk3A16 VAL 43 HG23 -0.18 -0.04 -0.13 -0.04 0.95 0.56 2dk3A16 THR 44 H -0.10 0.40 0.27 -0.55 8.28 8.30 2dk3A16 THR 44 HA -0.04 0.22 0.86 -0.75 4.39 4.68 2dk3A16 THR 44 HB -0.06 0.13 -0.02 -0.04 4.32 4.32 2dk3A16 THR 44 HG23 -0.05 -0.06 -0.24 -0.04 1.22 0.83 2dk3A16 GLY 45 H -0.03 0.29 0.17 -0.55 8.43 8.32 2dk3A16 GLY 45 HA2 0.04 0.26 0.94 -0.51 4.01 4.73 2dk3A16 GLY 45 HA3 0.06 -0.07 0.29 -0.51 4.01 3.78 2dk3A16 GLU 46 H 0.08 0.17 0.14 -0.55 8.60 8.44 2dk3A16 GLU 46 HA 0.01 0.17 0.62 -0.75 4.29 4.34 2dk3A16 GLU 46 HB2 0.07 -0.04 0.15 -0.04 2.09 2.23 2dk3A16 GLU 46 HB3 0.05 0.09 -0.05 -0.04 1.99 2.04 2dk3A16 GLU 46 HG2 0.02 0.08 0.07 -0.04 2.34 2.48 2dk3A16 GLU 46 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2dk3A16 LEU 47 H -0.01 0.34 0.15 -0.55 8.37 8.31 2dk3A16 LEU 47 HA -0.13 -0.01 -0.03 -0.75 4.35 3.42 2dk3A16 LEU 47 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2dk3A16 LEU 47 HB3 0.01 0.14 0.18 -0.04 1.64 1.93 2dk3A16 LEU 47 HG 0.00 -0.22 -0.36 -0.04 1.64 1.03 2dk3A16 LEU 47 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.62 2dk3A16 LEU 47 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2dk3A16 HIS 48 H -0.55 0.74 0.27 -0.55 8.41 8.33 2dk3A16 HIS 48 HA 0.08 0.15 0.98 -0.75 4.63 5.08 2dk3A16 HIS 48 HB2 0.08 -0.03 0.04 -0.04 3.26 3.32 2dk3A16 HIS 48 HB3 0.07 0.06 0.06 -0.04 3.20 3.34 2dk3A16 HIS 48 HD2 0.06 0.02 0.10 -0.04 6.97 7.10 2dk3A16 HIS 48 HE1 0.11 -0.10 -0.05 -0.04 7.75 7.65 2dk3A16 ASN 49 H 0.14 0.26 0.10 -0.55 8.53 8.49 2dk3A16 ASN 49 HA 0.12 0.07 0.30 -0.75 4.76 4.49 2dk3A16 ASN 49 HB2 0.29 0.22 -0.17 -0.04 2.88 3.17 2dk3A16 ASN 49 HB3 0.22 0.01 0.22 -0.04 2.79 3.20 2dk3A16 ASN 49 HD21 0.14 0.01 -0.22 -0.04 7.03 6.92 2dk3A16 ASN 49 HD22 0.08 0.03 -0.04 -0.04 7.74 7.76 2dk3A16 GLY 50 H 0.07 0.12 -0.38 -0.55 8.43 7.69 2dk3A16 GLY 50 HA2 -0.07 0.10 0.05 -0.51 4.01 3.59 2dk3A16 GLY 50 HA3 -0.12 0.03 0.45 -0.51 4.01 3.85 2dk3A16 TRP 51 H 0.06 0.08 -0.48 -0.55 7.97 7.08 2dk3A16 TRP 51 HA -0.01 0.21 0.78 -0.75 4.62 4.84 2dk3A16 TRP 51 HB2 0.11 0.30 0.03 -0.04 3.23 3.62 2dk3A16 TRP 51 HB3 0.05 -0.05 -0.08 -0.04 3.23 3.11 2dk3A16 TRP 51 HD1 0.07 0.21 -0.22 -0.04 7.22 7.25 2dk3A16 TRP 51 HE1 0.03 0.00 -0.02 -0.04 10.20 10.17 2dk3A16 TRP 51 HE3 0.08 -0.08 -0.40 -0.04 7.59 7.15 2dk3A16 TRP 51 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2dk3A16 TRP 51 HZ3 0.08 0.28 -0.32 -0.04 7.13 7.13 2dk3A16 TRP 51 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 2dk3A16 ILE 52 H 0.06 0.38 0.14 -0.55 8.25 8.28 2dk3A16 ILE 52 HA -0.15 0.22 0.70 -0.75 4.18 4.19 2dk3A16 ILE 52 HB -0.04 -0.02 -0.08 -0.04 1.89 1.70 2dk3A16 ILE 52 HG12 -0.03 0.08 -0.06 -0.04 1.49 1.44 2dk3A16 ILE 52 HG13 -0.04 0.01 -0.12 -0.04 1.21 1.03 2dk3A16 ILE 52 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 2dk3A16 ILE 52 HD13 -0.06 -0.02 -0.43 -0.04 0.88 0.34 2dk3A16 ASP 53 H 0.02 0.15 0.01 -0.55 8.40 8.04 2dk3A16 ASP 53 HA 0.13 0.30 0.69 -0.75 4.63 4.99 2dk3A16 ASP 53 HB2 0.05 -0.04 -0.05 -0.04 2.71 2.64 2dk3A16 ASP 53 HB3 0.06 0.03 -0.12 -0.04 2.70 2.62 2dk3A16 VAL 54 H -0.01 0.38 0.21 -0.55 8.24 8.27 2dk3A16 VAL 54 HA -0.25 -0.01 0.77 -0.75 4.13 3.89 2dk3A16 VAL 54 HB -0.37 0.03 -0.29 -0.04 2.12 1.44 2dk3A16 VAL 54 HG13 -0.56 0.04 -0.06 -0.04 0.97 0.35 2dk3A16 VAL 54 HG23 -1.07 0.03 -0.43 -0.04 0.95 -0.56 2dk3A16 THR 55 H -0.26 0.53 0.11 -0.55 8.28 8.11 2dk3A16 THR 55 HA -0.08 0.31 1.04 -0.75 4.39 4.90 2dk3A16 THR 55 HB -0.08 0.05 0.14 -0.04 4.32 4.39 2dk3A16 THR 55 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 2dk3A16 TRP 56 H 0.07 0.50 0.20 -0.55 7.97 8.18 2dk3A16 TRP 56 HA -0.02 -0.07 0.56 -0.75 4.62 4.33 2dk3A16 TRP 56 HB2 0.01 -0.03 0.07 -0.04 3.23 3.24 2dk3A16 TRP 56 HB3 -0.01 -0.00 0.15 -0.04 3.23 3.33 2dk3A16 TRP 56 HD1 0.02 0.11 -0.10 -0.04 7.22 7.21 2dk3A16 TRP 56 HE1 -0.10 -0.02 -0.17 -0.04 10.20 9.88 2dk3A16 TRP 56 HE3 -0.05 0.10 -0.32 -0.04 7.59 7.28 2dk3A16 TRP 56 HZ2 -0.27 0.01 -0.20 -0.04 7.44 6.94 2dk3A16 TRP 56 HZ3 -0.12 -0.00 -0.05 -0.04 7.13 6.91 2dk3A16 TRP 56 HH2 -0.04 -0.01 -0.37 -0.04 7.19 6.73 2dk3A16 ASP 57 H 0.20 0.18 0.24 -0.55 8.40 8.47 2dk3A16 ASP 57 HA 0.07 0.16 0.48 -0.75 4.63 4.58 2dk3A16 ASP 57 HB2 0.08 -0.01 0.07 -0.04 2.71 2.80 2dk3A16 ASP 57 HB3 0.05 0.01 0.09 -0.04 2.70 2.81 2dk3A16 ALA 58 H 0.18 -0.08 -0.14 -0.55 8.40 7.82 2dk3A16 ALA 58 HA 0.05 0.17 0.73 -0.75 4.34 4.54 2dk3A16 ALA 58 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.28 2dk3A16 GLY 59 H 0.19 -0.06 -0.11 -0.55 8.43 7.91 2dk3A16 GLY 59 HA2 0.06 0.14 0.73 -0.51 4.01 4.43 2dk3A16 GLY 59 HA3 0.07 0.01 0.13 -0.51 4.01 3.70 2dk3A16 GLY 60 H 0.17 0.12 0.03 -0.55 8.43 8.20 2dk3A16 GLY 60 HA2 0.11 0.31 0.90 -0.51 4.01 4.82 2dk3A16 GLY 60 HA3 0.10 -0.06 0.40 -0.51 4.01 3.94 2dk3A16 SER 61 H 0.10 0.22 0.20 -0.55 8.46 8.44 2dk3A16 SER 61 HA 0.12 0.41 0.96 -0.75 4.49 5.23 2dk3A16 SER 61 HB2 0.03 -0.09 -0.13 -0.04 3.95 3.72 2dk3A16 SER 61 HB3 0.03 0.07 -0.20 -0.04 3.93 3.78 2dk3A16 ASN 62 H 0.16 0.34 0.26 -0.55 8.53 8.75 2dk3A16 ASN 62 HA 0.07 0.10 0.49 -0.75 4.76 4.67 2dk3A16 ASN 62 HB2 0.03 0.06 -0.37 -0.04 2.88 2.56 2dk3A16 ASN 62 HB3 -0.04 -0.01 -0.17 -0.04 2.79 2.54 2dk3A16 ASN 62 HD21 0.00 0.18 0.21 -0.04 7.03 7.38 2dk3A16 ASN 62 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2dk3A16 SER 63 H 0.09 0.17 0.11 -0.55 8.46 8.28 2dk3A16 SER 63 HA 0.34 0.22 0.62 -0.75 4.49 4.91 2dk3A16 SER 63 HB2 0.14 0.01 0.03 -0.04 3.95 4.09 2dk3A16 SER 63 HB3 0.52 0.01 -0.16 -0.04 3.93 4.27 2dk3A16 TYR 64 H 0.48 0.53 0.26 -0.55 8.29 9.00 2dk3A16 TYR 64 HA 0.38 0.19 0.93 -0.75 4.56 5.31 2dk3A16 TYR 64 HB2 0.12 0.02 -0.01 -0.04 3.06 3.14 2dk3A16 TYR 64 HB3 0.16 -0.03 -0.05 -0.04 2.98 3.02 2dk3A16 TYR 64 HD2 0.12 0.03 -0.29 -0.04 7.15 6.98 2dk3A16 TYR 64 HE2 -1.04 -0.03 -0.18 -0.04 6.85 5.55 2dk3A16 ARG 65 H -0.09 0.17 0.17 -0.55 8.46 8.16 2dk3A16 ARG 65 HA -1.36 0.19 0.66 -0.75 4.34 3.07 2dk3A16 ARG 65 HB2 -0.26 0.02 0.23 -0.04 1.90 1.85 2dk3A16 ARG 65 HB3 -0.40 -0.00 0.14 -0.04 1.80 1.49 2dk3A16 ARG 65 HG2 -1.17 0.03 0.13 -0.04 1.67 0.62 2dk3A16 ARG 65 HG3 -0.63 0.05 0.08 -0.04 1.67 1.13 2dk3A16 ARG 65 HD2 -0.22 -0.12 0.03 -0.04 3.22 2.87 2dk3A16 ARG 65 HD3 -0.04 0.06 0.02 -0.04 3.22 3.22 2dk3A16 MET 66 H -0.49 0.51 0.32 -0.55 8.47 8.26 2dk3A16 MET 66 HA 0.04 0.14 0.98 -0.75 4.52 4.92 2dk3A16 MET 66 HB2 -0.05 -0.02 -0.06 -0.04 2.15 1.98 2dk3A16 MET 66 HB3 0.12 -0.00 0.17 -0.04 2.03 2.27 2dk3A16 MET 66 HG2 0.07 0.02 -0.32 -0.04 2.63 2.36 2dk3A16 MET 66 HG3 0.06 0.01 -0.09 -0.04 2.56 2.50 2dk3A16 MET 66 HE3 0.07 -0.03 -0.10 -0.04 2.10 2.00 2dk3A16 GLY 67 H -0.41 0.16 0.04 -0.55 8.43 7.67 2dk3A16 GLY 67 HA2 -0.51 0.00 0.26 -0.51 4.01 3.25 2dk3A16 GLY 67 HA3 -0.17 0.27 0.73 -0.51 4.01 4.33 2dk3A16 ALA 68 H -0.37 0.18 0.25 -0.55 8.40 7.91 2dk3A16 ALA 68 HA -0.05 0.19 0.39 -0.75 4.34 4.11 2dk3A16 ALA 68 HB3 -0.26 0.06 0.17 -0.04 1.41 1.33 2dk3A16 GLU 69 H -0.22 -0.10 -0.21 -0.55 8.60 7.52 2dk3A16 GLU 69 HA -0.05 0.30 0.90 -0.75 4.29 4.68 2dk3A16 GLU 69 HB2 -0.10 -0.07 0.01 -0.04 2.09 1.90 2dk3A16 GLU 69 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 2dk3A16 GLU 69 HG2 0.02 0.12 -0.09 -0.04 2.34 2.35 2dk3A16 GLU 69 HG3 0.02 -0.10 -0.15 -0.04 2.34 2.07 2dk3A16 GLY 70 H -0.23 0.28 -0.39 -0.55 8.43 7.55 2dk3A16 GLY 70 HA2 -0.30 0.02 0.26 -0.51 4.01 3.49 2dk3A16 GLY 70 HA3 -0.15 0.18 0.57 -0.51 4.01 4.10 2dk3A16 LYS 71 H -0.36 -0.13 -0.17 -0.55 8.42 7.20 2dk3A16 LYS 71 HA -0.21 0.23 0.87 -0.75 4.32 4.46 2dk3A16 LYS 71 HB2 -0.19 -0.13 -0.00 -0.04 1.87 1.51 2dk3A16 LYS 71 HB3 -0.10 0.07 -0.08 -0.04 1.79 1.64 2dk3A16 LYS 71 HG2 -0.13 0.07 -0.60 -0.04 1.46 0.76 2dk3A16 LYS 71 HG3 -0.10 0.01 -0.12 -0.04 1.46 1.21 2dk3A16 LYS 71 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 2dk3A16 LYS 71 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 2dk3A16 LYS 71 HE2 -0.06 0.09 -0.08 -0.04 2.99 2.90 2dk3A16 LYS 71 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.82 2dk3A16 PHE 72 H -0.02 0.23 0.03 -0.55 8.34 8.02 2dk3A16 PHE 72 HA -0.01 0.14 0.93 -0.75 4.62 4.92 2dk3A16 PHE 72 HB2 0.03 -0.03 0.18 -0.04 3.15 3.29 2dk3A16 PHE 72 HB3 0.03 0.17 0.09 -0.04 3.06 3.31 2dk3A16 PHE 72 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2dk3A16 PHE 72 HE2 -0.01 0.09 -0.06 -0.04 7.38 7.36 2dk3A16 PHE 72 HZ -0.00 -0.05 -0.14 -0.04 7.32 7.09 2dk3A16 ASP 73 H 0.13 0.85 0.30 -0.55 8.40 9.13 2dk3A16 ASP 73 HA 0.30 0.12 0.31 -0.75 4.63 4.60 2dk3A16 ASP 73 HB2 0.35 -0.02 0.08 -0.04 2.71 3.07 2dk3A16 ASP 73 HB3 0.59 -0.07 0.01 -0.04 2.70 3.18 2dk3A16 LEU 74 H 0.23 0.08 -0.06 -0.55 8.37 8.07 2dk3A16 LEU 74 HA 0.26 0.30 0.87 -0.75 4.35 5.03 2dk3A16 LEU 74 HB2 0.07 -0.03 -0.11 -0.04 1.64 1.53 2dk3A16 LEU 74 HB3 0.03 0.02 -0.06 -0.04 1.64 1.58 2dk3A16 LEU 74 HG 0.17 -0.11 -0.26 -0.04 1.64 1.40 2dk3A16 LEU 74 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 2dk3A16 LEU 74 HD23 -0.05 0.04 -0.24 -0.04 0.89 0.59 2dk3A16 LYS 75 H 0.07 0.48 0.15 -0.55 8.42 8.57 2dk3A16 LYS 75 HA -0.03 0.03 0.57 -0.75 4.32 4.14 2dk3A16 LYS 75 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2dk3A16 LYS 75 HB3 0.05 -0.03 -0.36 -0.04 1.79 1.40 2dk3A16 LYS 75 HG2 0.03 0.10 -0.30 -0.04 1.46 1.25 2dk3A16 LYS 75 HG3 -0.02 0.29 -0.35 -0.04 1.46 1.33 2dk3A16 LYS 75 HD2 -0.00 -0.08 -0.03 -0.04 1.69 1.54 2dk3A16 LYS 75 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 2dk3A16 LYS 75 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2dk3A16 LYS 75 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 2dk3A16 LEU 76 H -0.10 0.06 0.13 -0.55 8.37 7.92 2dk3A16 LEU 76 HA -0.19 0.16 0.49 -0.75 4.35 4.05 2dk3A16 LEU 76 HB2 -0.11 0.00 0.09 -0.04 1.64 1.59 2dk3A16 LEU 76 HB3 -0.10 0.01 0.15 -0.04 1.64 1.66 2dk3A16 LEU 76 HG -0.16 -0.09 0.15 -0.04 1.64 1.50 2dk3A16 LEU 76 HD13 -0.43 -0.00 0.06 -0.04 0.93 0.52 2dk3A16 LEU 76 HD23 -0.16 0.03 0.04 -0.04 0.89 0.77 2dk3A16 ALA 77 H -0.16 0.30 0.10 -0.55 8.40 8.10 2dk3A16 ALA 77 HA -0.03 0.15 0.39 -0.75 4.34 4.10 2dk3A16 ALA 77 HB3 -0.02 0.03 -0.19 -0.04 1.41 1.18 2dk3A16 PRO 78 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2dk3A16 PRO 78 HB2 -0.01 0.05 0.16 -0.04 2.28 2.44 2dk3A16 PRO 78 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dk3A16 PRO 78 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2dk3A16 PRO 78 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 2dk3A16 PRO 78 HD2 -0.00 0.07 0.09 -0.04 3.68 3.81 2dk3A16 PRO 78 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2dk3A16 GLY 79 H 0.02 0.14 0.33 -0.55 8.43 8.38 2dk3A16 GLY 79 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2dk3A16 GLY 79 HA3 0.01 0.25 0.86 -0.51 4.01 4.62 2dk3A16 TYR 80 H 0.10 0.11 0.15 -0.55 8.29 8.10 2dk3A16 TYR 80 HA -0.03 0.20 0.59 -0.75 4.56 4.56 2dk3A16 TYR 80 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.02 2dk3A16 TYR 80 HB3 -0.08 -0.14 0.21 -0.04 2.98 2.93 2dk3A16 TYR 80 HD2 -0.06 -0.10 0.01 -0.04 7.15 6.97 2dk3A16 TYR 80 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 2dk3A16 SER 81 H 0.05 -0.04 0.12 -0.55 8.46 8.04 2dk3A16 SER 81 HA -0.06 -0.07 0.33 -0.75 4.49 3.94 2dk3A16 SER 81 HB2 -0.06 -0.09 -0.32 -0.04 3.95 3.44 2dk3A16 SER 81 HB3 -0.12 0.24 0.23 -0.04 3.93 4.24 2dk3A16 GLY 82 H 0.08 -0.14 -0.05 -0.55 8.43 7.78 2dk3A16 GLY 82 HA2 0.43 -0.07 0.33 -0.51 4.01 4.20 2dk3A16 GLY 82 HA3 0.17 0.07 0.33 -0.51 4.01 4.08 2dk3A16 PRO 83 HA -0.14 0.07 0.39 -0.51 4.44 4.24 2dk3A16 PRO 83 HB2 0.05 0.08 -0.04 -0.04 2.28 2.33 2dk3A16 PRO 83 HB3 0.18 0.01 0.07 -0.04 2.02 2.24 2dk3A16 PRO 83 HG2 0.06 0.04 -0.08 -0.04 2.03 2.01 2dk3A16 PRO 83 HG3 0.12 0.07 0.04 -0.04 2.03 2.22 2dk3A16 PRO 83 HD2 0.29 0.08 0.17 -0.04 3.68 4.18 2dk3A16 PRO 83 HD3 0.50 0.07 0.18 -0.04 3.65 4.35 2dk3A16 SER 84 H -0.03 0.08 0.11 -0.55 8.46 8.07 2dk3A16 SER 84 HA -0.06 0.10 0.47 -0.75 4.49 4.25 2dk3A16 SER 84 HB2 -0.03 0.01 0.15 -0.04 3.95 4.03 2dk3A16 SER 84 HB3 -0.01 -0.04 0.18 -0.04 3.93 4.02 2dk3A16 SER 85 H -0.03 0.25 0.30 -0.55 8.46 8.43 2dk3A16 SER 85 HA -0.01 0.15 0.85 -0.75 4.49 4.73 2dk3A16 SER 85 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 2dk3A16 SER 85 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.92 2dk3A16 GLY 86 H -0.01 0.16 0.05 -0.55 8.43 8.08 2dk3A16 GLY 86 HA2 -0.01 0.03 0.18 -0.51 4.01 3.70 2dk3A16 GLY 86 HA3 -0.01 0.26 0.70 -0.51 4.01 4.45