============================================================================= 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 -8.297 -5.493 -4.554 -99.200 -91.000 TRP 28 1.040 -3.156 13.326 1.325 -99.200 -91.000 TRP6 28 1.020 -1.901 11.623 0.280 -99.200 -91.000 TRP 30 1.040 -0.062 12.004 6.050 -99.200 -91.000 TRP6 30 1.020 0.880 12.481 8.159 -99.200 -91.000 HIS 48 0.900 5.625 -2.865 6.442 -99.200 -91.000 TRP 51 1.040 1.977 1.619 9.604 -99.200 -91.000 TRP6 51 1.020 2.212 3.920 9.140 -99.200 -91.000 TRP 56 1.040 2.989 9.208 -3.363 -99.200 -91.000 TRP6 56 1.020 0.725 8.851 -3.921 -99.200 -91.000 TYR 64 0.840 1.535 8.206 2.362 -99.200 -91.000 PHE 72 1.000 -8.606 0.729 5.331 -99.200 -91.000 TYR 80 0.840 -4.681 -1.727 -9.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A1 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 2dk3A1 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2dk3A1 SER 2 H 0.00 0.14 0.12 -0.55 8.46 8.17 2dk3A1 SER 2 HA 0.00 0.21 0.96 -0.75 4.49 4.91 2dk3A1 SER 2 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 2dk3A1 SER 2 HB3 0.00 0.01 -0.03 -0.04 3.93 3.86 2dk3A1 SER 3 H 0.00 0.28 0.20 -0.55 8.46 8.39 2dk3A1 SER 3 HA 0.00 0.11 0.60 -0.75 4.49 4.45 2dk3A1 SER 3 HB2 0.00 0.05 -0.31 -0.04 3.95 3.65 2dk3A1 SER 3 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 2dk3A1 GLY 4 H 0.01 0.19 0.04 -0.55 8.43 8.11 2dk3A1 GLY 4 HA2 0.00 0.14 0.52 -0.51 4.01 4.16 2dk3A1 GLY 4 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2dk3A1 SER 5 H 0.01 0.12 0.12 -0.55 8.46 8.16 2dk3A1 SER 5 HA 0.01 0.04 0.50 -0.75 4.49 4.28 2dk3A1 SER 5 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 2dk3A1 SER 5 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 2dk3A1 SER 6 H 0.01 0.12 0.25 -0.55 8.46 8.29 2dk3A1 SER 6 HA 0.01 0.12 0.71 -0.75 4.49 4.57 2dk3A1 SER 6 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 2dk3A1 SER 6 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 2dk3A1 GLY 7 H 0.01 0.12 0.03 -0.55 8.43 8.05 2dk3A1 GLY 7 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 2dk3A1 GLY 7 HA3 0.01 0.14 0.56 -0.51 4.01 4.22 2dk3A1 VAL 8 H 0.02 0.21 0.18 -0.55 8.24 8.10 2dk3A1 VAL 8 HA 0.02 0.13 0.76 -0.75 4.13 4.29 2dk3A1 VAL 8 HB 0.02 0.04 -0.14 -0.04 2.12 2.00 2dk3A1 VAL 8 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2dk3A1 VAL 8 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 2dk3A1 ARG 9 H 0.04 0.15 0.12 -0.55 8.46 8.22 2dk3A1 ARG 9 HA 0.04 0.06 0.48 -0.75 4.34 4.16 2dk3A1 ARG 9 HB2 0.17 -0.10 0.20 -0.04 1.90 2.12 2dk3A1 ARG 9 HB3 0.08 0.07 0.13 -0.04 1.80 2.04 2dk3A1 ARG 9 HG2 0.06 0.00 0.04 -0.04 1.67 1.73 2dk3A1 ARG 9 HG3 0.10 0.04 -0.23 -0.04 1.67 1.53 2dk3A1 ARG 9 HD2 0.09 -0.01 0.01 -0.04 3.22 3.27 2dk3A1 ARG 9 HD3 0.06 0.02 0.03 -0.04 3.22 3.30 2dk3A1 SER 10 H 0.16 0.14 0.17 -0.55 8.46 8.37 2dk3A1 SER 10 HA 0.11 -0.02 0.35 -0.75 4.49 4.17 2dk3A1 SER 10 HB2 0.09 0.02 0.19 -0.04 3.95 4.20 2dk3A1 SER 10 HB3 0.15 -0.00 0.01 -0.04 3.93 4.04 2dk3A1 GLN 11 H -0.06 -0.01 -0.38 -0.55 8.47 7.47 2dk3A1 GLN 11 HA 0.04 0.23 0.59 -0.75 4.36 4.47 2dk3A1 GLN 11 HB2 0.04 0.25 0.09 -0.04 2.15 2.49 2dk3A1 GLN 11 HB3 -0.01 -0.12 0.15 -0.04 2.02 2.00 2dk3A1 GLN 11 HG2 0.19 -0.05 -0.23 -0.04 2.40 2.27 2dk3A1 GLN 11 HG3 0.23 0.02 -0.01 -0.04 2.39 2.59 2dk3A1 GLN 11 HE21 0.21 0.01 -0.02 -0.04 6.97 7.14 2dk3A1 GLN 11 HE22 0.07 0.01 -0.00 -0.04 7.69 7.72 2dk3A1 VAL 12 H -0.12 0.09 0.07 -0.55 8.24 7.73 2dk3A1 VAL 12 HA 0.13 0.12 0.38 -0.75 4.13 4.00 2dk3A1 VAL 12 HB -0.19 0.04 0.15 -0.04 2.12 2.08 2dk3A1 VAL 12 HG13 -0.50 0.01 0.04 -0.04 0.97 0.48 2dk3A1 VAL 12 HG23 -0.09 -0.02 -0.06 -0.04 0.95 0.74 2dk3A1 LEU 13 H -0.06 0.02 -0.58 -0.55 8.37 7.21 2dk3A1 LEU 13 HA 0.02 0.02 0.35 -0.75 4.35 3.98 2dk3A1 LEU 13 HB2 0.03 0.23 -0.06 -0.04 1.64 1.81 2dk3A1 LEU 13 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 2dk3A1 LEU 13 HG 0.01 -0.22 -0.03 -0.04 1.64 1.36 2dk3A1 LEU 13 HD13 0.17 0.00 0.07 -0.04 0.93 1.14 2dk3A1 LEU 13 HD23 0.17 -0.00 0.07 -0.04 0.89 1.08 2dk3A1 LYS 14 H 0.03 0.53 -0.56 -0.55 8.42 7.87 2dk3A1 LYS 14 HA -0.10 0.07 0.44 -0.75 4.32 3.98 2dk3A1 LYS 14 HB2 -0.53 0.05 0.08 -0.04 1.87 1.42 2dk3A1 LYS 14 HB3 -0.32 -0.04 0.10 -0.04 1.79 1.49 2dk3A1 LYS 14 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 2dk3A1 LYS 14 HG3 -0.03 0.12 0.24 -0.04 1.46 1.74 2dk3A1 LYS 14 HD2 -0.10 -0.04 0.06 -0.04 1.69 1.58 2dk3A1 LYS 14 HD3 -0.09 -0.03 0.04 -0.04 1.68 1.56 2dk3A1 LYS 14 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 2dk3A1 LYS 14 HE3 0.02 -0.08 0.05 -0.04 2.99 2.93 2dk3A1 TYR 15 H 0.21 0.49 -0.26 -0.55 8.29 8.17 2dk3A1 TYR 15 HA 0.02 0.21 0.81 -0.75 4.56 4.85 2dk3A1 TYR 15 HB2 -0.04 0.01 0.04 -0.04 3.06 3.03 2dk3A1 TYR 15 HB3 0.08 -0.04 0.11 -0.04 2.98 3.09 2dk3A1 TYR 15 HD2 0.05 0.02 0.10 -0.04 7.15 7.27 2dk3A1 TYR 15 HE2 0.00 -0.03 -0.12 -0.04 6.85 6.66 2dk3A1 MET 16 H 0.07 0.18 -0.22 -0.55 8.47 7.95 2dk3A1 MET 16 HA -0.02 -0.00 0.35 -0.75 4.52 4.10 2dk3A1 MET 16 HB2 0.02 0.18 0.25 -0.04 2.15 2.56 2dk3A1 MET 16 HB3 -0.00 -0.09 0.10 -0.04 2.03 2.00 2dk3A1 MET 16 HG2 0.01 0.11 -0.27 -0.04 2.63 2.45 2dk3A1 MET 16 HG3 0.01 -0.08 -0.07 -0.04 2.56 2.39 2dk3A1 MET 16 HE3 -0.06 0.04 -0.25 -0.04 2.10 1.79 2dk3A1 VAL 17 H -0.01 0.46 0.40 -0.55 8.24 8.54 2dk3A1 VAL 17 HA 0.01 0.15 0.83 -0.75 4.13 4.36 2dk3A1 VAL 17 HB 0.02 0.06 -0.10 -0.04 2.12 2.05 2dk3A1 VAL 17 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 2dk3A1 VAL 17 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 2dk3A1 PRO 18 HA -0.02 -0.09 -0.20 -0.51 4.44 3.62 2dk3A1 PRO 18 HB2 0.01 0.11 -0.06 -0.04 2.28 2.30 2dk3A1 PRO 18 HB3 0.01 -0.03 -0.80 -0.04 2.02 1.15 2dk3A1 PRO 18 HG2 0.01 0.07 0.06 -0.04 2.03 2.12 2dk3A1 PRO 18 HG3 0.02 -0.02 -0.04 -0.04 2.03 1.95 2dk3A1 PRO 18 HD2 0.01 0.13 0.08 -0.04 3.68 3.86 2dk3A1 PRO 18 HD3 0.01 0.06 -0.14 -0.04 3.65 3.54 2dk3A1 GLY 19 H -0.04 0.28 0.24 -0.55 8.43 8.37 2dk3A1 GLY 19 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2dk3A1 GLY 19 HA3 0.01 0.14 0.83 -0.51 4.01 4.49 2dk3A1 ALA 20 H -0.03 0.26 0.11 -0.55 8.40 8.20 2dk3A1 ALA 20 HA 0.10 0.17 0.63 -0.75 4.34 4.48 2dk3A1 ALA 20 HB3 -0.18 -0.02 0.15 -0.04 1.41 1.32 2dk3A1 ARG 21 H -0.72 0.15 0.19 -0.55 8.46 7.52 2dk3A1 ARG 21 HA -0.15 0.30 1.04 -0.75 4.34 4.78 2dk3A1 ARG 21 HB2 -0.06 -0.09 0.14 -0.04 1.90 1.85 2dk3A1 ARG 21 HB3 -0.03 0.01 0.06 -0.04 1.80 1.80 2dk3A1 ARG 21 HG2 0.11 -0.01 -0.17 -0.04 1.67 1.56 2dk3A1 ARG 21 HG3 0.19 -0.01 -0.01 -0.04 1.67 1.79 2dk3A1 ARG 21 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 2dk3A1 ARG 21 HD3 -0.00 0.12 0.01 -0.04 3.22 3.31 2dk3A1 VAL 22 H -0.18 0.41 0.12 -0.55 8.24 8.03 2dk3A1 VAL 22 HA -0.14 0.16 0.78 -0.75 4.13 4.17 2dk3A1 VAL 22 HB -0.10 0.05 -0.01 -0.04 2.12 2.01 2dk3A1 VAL 22 HG13 -0.19 -0.03 -0.49 -0.04 0.97 0.21 2dk3A1 VAL 22 HG23 -0.35 -0.03 -0.25 -0.04 0.95 0.28 2dk3A1 ILE 23 H 0.01 0.73 0.17 -0.55 8.25 8.62 2dk3A1 ILE 23 HA 0.41 0.13 0.89 -0.75 4.18 4.86 2dk3A1 ILE 23 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2dk3A1 ILE 23 HG12 -0.00 0.01 -0.28 -0.04 1.49 1.18 2dk3A1 ILE 23 HG13 0.01 0.10 -0.29 -0.04 1.21 0.99 2dk3A1 ILE 23 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 2dk3A1 ILE 23 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.77 2dk3A1 ARG 24 H -0.13 0.14 0.16 -0.55 8.46 8.07 2dk3A1 ARG 24 HA 0.16 0.02 0.45 -0.75 4.34 4.21 2dk3A1 ARG 24 HB2 -0.92 0.12 0.08 -0.04 1.90 1.13 2dk3A1 ARG 24 HB3 -1.87 -0.04 0.16 -0.04 1.80 0.01 2dk3A1 ARG 24 HG2 -0.49 -0.02 0.12 -0.04 1.67 1.23 2dk3A1 ARG 24 HG3 -0.27 -0.01 0.03 -0.04 1.67 1.39 2dk3A1 ARG 24 HD2 -0.52 0.10 -0.03 -0.04 3.22 2.73 2dk3A1 ARG 24 HD3 -0.64 -0.04 0.03 -0.04 3.22 2.53 2dk3A1 GLY 25 H 0.56 0.38 0.30 -0.55 8.43 9.13 2dk3A1 GLY 25 HA2 0.10 0.17 0.63 -0.51 4.01 4.40 2dk3A1 GLY 25 HA3 0.19 0.02 0.02 -0.51 4.01 3.74 2dk3A1 LEU 26 H 0.10 0.17 0.12 -0.55 8.37 8.21 2dk3A1 LEU 26 HA 0.07 0.16 0.49 -0.75 4.35 4.31 2dk3A1 LEU 26 HB2 0.07 -0.02 0.08 -0.04 1.64 1.74 2dk3A1 LEU 26 HB3 0.04 0.04 0.09 -0.04 1.64 1.77 2dk3A1 LEU 26 HG 0.05 -0.04 0.07 -0.04 1.64 1.68 2dk3A1 LEU 26 HD13 0.04 0.00 0.03 -0.04 0.93 0.95 2dk3A1 LEU 26 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2dk3A1 ASP 27 H 0.13 0.19 -0.18 -0.55 8.40 8.00 2dk3A1 ASP 27 HA 0.02 0.21 0.55 -0.75 4.63 4.66 2dk3A1 ASP 27 HB2 0.07 0.13 -0.32 -0.04 2.71 2.55 2dk3A1 ASP 27 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 2dk3A1 TRP 28 H 0.25 0.32 -0.93 -0.55 7.97 7.06 2dk3A1 TRP 28 HA 0.05 -0.04 0.61 -0.75 4.62 4.48 2dk3A1 TRP 28 HB2 0.02 0.09 0.12 -0.04 3.23 3.42 2dk3A1 TRP 28 HB3 -0.01 0.06 0.18 -0.04 3.23 3.42 2dk3A1 TRP 28 HD1 0.01 0.05 -0.11 -0.04 7.22 7.13 2dk3A1 TRP 28 HE1 0.06 0.20 -0.28 -0.04 10.20 10.13 2dk3A1 TRP 28 HE3 0.03 -0.02 0.19 -0.04 7.59 7.75 2dk3A1 TRP 28 HZ2 -0.18 -0.12 0.06 -0.04 7.44 7.15 2dk3A1 TRP 28 HZ3 -0.02 0.00 -0.08 -0.04 7.13 6.99 2dk3A1 TRP 28 HH2 -0.54 -0.03 -0.03 -0.04 7.19 6.55 2dk3A1 LYS 29 H -0.57 0.23 0.24 -0.55 8.42 7.76 2dk3A1 LYS 29 HA -0.17 0.21 0.71 -0.75 4.32 4.32 2dk3A1 LYS 29 HB2 -0.44 -0.01 0.11 -0.04 1.87 1.49 2dk3A1 LYS 29 HB3 -0.36 0.02 -0.03 -0.04 1.79 1.38 2dk3A1 LYS 29 HG2 -0.79 -0.01 0.01 -0.04 1.46 0.64 2dk3A1 LYS 29 HG3 -1.59 -0.05 0.08 -0.04 1.46 -0.14 2dk3A1 LYS 29 HD2 -4.14 -0.04 -0.13 -0.04 1.69 -2.66 2dk3A1 LYS 29 HD3 -1.13 0.03 -0.37 -0.04 1.68 0.16 2dk3A1 LYS 29 HE2 -0.64 -0.00 -0.02 -0.04 2.99 2.29 2dk3A1 LYS 29 HE3 -0.72 -0.02 -0.03 -0.04 2.99 2.18 2dk3A1 TRP 30 H -0.74 -0.04 -0.07 -0.55 7.97 6.56 2dk3A1 TRP 30 HA -0.08 0.15 0.71 -0.75 4.62 4.65 2dk3A1 TRP 30 HB2 -0.63 0.05 0.02 -0.04 3.23 2.62 2dk3A1 TRP 30 HB3 -0.14 -0.02 0.10 -0.04 3.23 3.13 2dk3A1 TRP 30 HD1 -0.72 0.00 0.06 -0.04 7.22 6.52 2dk3A1 TRP 30 HE1 -0.07 -0.05 0.07 -0.04 10.20 10.11 2dk3A1 TRP 30 HE3 -0.06 0.02 -0.01 -0.04 7.59 7.50 2dk3A1 TRP 30 HZ2 0.01 -0.03 0.03 -0.04 7.44 7.41 2dk3A1 TRP 30 HZ3 -0.03 0.02 -0.01 -0.04 7.13 7.07 2dk3A1 TRP 30 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2dk3A1 ARG 31 H 0.29 0.07 0.08 -0.55 8.46 8.35 2dk3A1 ARG 31 HA 0.25 0.17 0.40 -0.75 4.34 4.41 2dk3A1 ARG 31 HB2 0.16 0.00 0.00 -0.04 1.90 2.02 2dk3A1 ARG 31 HB3 0.13 -0.07 0.08 -0.04 1.80 1.89 2dk3A1 ARG 31 HG2 0.13 0.02 -0.02 -0.04 1.67 1.76 2dk3A1 ARG 31 HG3 0.10 0.02 0.01 -0.04 1.67 1.76 2dk3A1 ARG 31 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 2dk3A1 ARG 31 HD3 0.08 -0.03 0.02 -0.04 3.22 3.25 2dk3A1 ASP 32 H 0.13 0.15 0.02 -0.55 8.40 8.16 2dk3A1 ASP 32 HA 0.09 0.08 0.42 -0.75 4.63 4.46 2dk3A1 ASP 32 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2dk3A1 ASP 32 HB3 -0.06 0.21 -0.17 -0.04 2.70 2.63 2dk3A1 GLN 33 H 0.28 0.42 0.20 -0.55 8.47 8.81 2dk3A1 GLN 33 HA 0.06 0.10 0.36 -0.75 4.36 4.12 2dk3A1 GLN 33 HB2 0.16 -0.01 0.07 -0.04 2.15 2.33 2dk3A1 GLN 33 HB3 0.09 0.02 -0.11 -0.04 2.02 1.98 2dk3A1 GLN 33 HG2 0.05 -0.01 -0.06 -0.04 2.40 2.33 2dk3A1 GLN 33 HG3 0.05 0.02 -0.06 -0.04 2.39 2.36 2dk3A1 GLN 33 HE21 0.10 0.04 -0.18 -0.04 6.97 6.89 2dk3A1 GLN 33 HE22 0.22 -0.27 -0.08 -0.04 7.69 7.52 2dk3A1 ASP 34 H -0.32 0.07 -0.15 -0.55 8.40 7.45 2dk3A1 ASP 34 HA -0.07 0.10 0.50 -0.75 4.63 4.42 2dk3A1 ASP 34 HB2 -0.06 -0.11 0.12 -0.04 2.71 2.61 2dk3A1 ASP 34 HB3 -1.42 -0.04 0.04 -0.04 2.70 1.24 2dk3A1 GLY 35 H -0.04 0.29 -1.02 -0.55 8.43 7.11 2dk3A1 GLY 35 HA2 -0.01 0.05 0.22 -0.51 4.01 3.75 2dk3A1 GLY 35 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 2dk3A1 SER 36 H -0.02 0.18 0.13 -0.55 8.46 8.20 2dk3A1 SER 36 HA -0.07 0.13 0.46 -0.75 4.49 4.25 2dk3A1 SER 36 HB2 -0.02 -0.01 -0.01 -0.04 3.95 3.87 2dk3A1 SER 36 HB3 -0.03 0.01 0.02 -0.04 3.93 3.88 2dk3A1 PRO 37 HA -0.05 -0.01 0.36 -0.51 4.44 4.22 2dk3A1 PRO 37 HB2 -0.05 0.09 0.04 -0.04 2.28 2.32 2dk3A1 PRO 37 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.06 2dk3A1 PRO 37 HG2 -0.03 0.10 0.04 -0.04 2.03 2.10 2dk3A1 PRO 37 HG3 -0.02 0.00 0.09 -0.04 2.03 2.06 2dk3A1 PRO 37 HD2 -0.02 0.13 0.30 -0.04 3.68 4.05 2dk3A1 PRO 37 HD3 -0.02 0.05 0.21 -0.04 3.65 3.85 2dk3A1 GLN 38 H -0.10 0.03 0.14 -0.55 8.47 7.99 2dk3A1 GLN 38 HA -0.21 0.05 0.39 -0.75 4.36 3.84 2dk3A1 GLN 38 HB2 -0.20 0.04 0.01 -0.04 2.15 1.96 2dk3A1 GLN 38 HB3 -0.23 -0.01 0.15 -0.04 2.02 1.88 2dk3A1 GLN 38 HG2 -0.10 -0.05 0.12 -0.04 2.40 2.33 2dk3A1 GLN 38 HG3 -0.09 0.02 0.02 -0.04 2.39 2.30 2dk3A1 GLN 38 HE21 -0.12 0.02 -0.08 -0.04 6.97 6.75 2dk3A1 GLN 38 HE22 -0.10 0.01 -0.03 -0.04 7.69 7.53 2dk3A1 GLY 39 H -0.21 0.10 0.24 -0.55 8.43 8.02 2dk3A1 GLY 39 HA2 -0.02 0.16 0.84 -0.51 4.01 4.47 2dk3A1 GLY 39 HA3 -0.01 0.10 0.36 -0.51 4.01 3.96 2dk3A1 GLU 40 H 0.07 0.15 0.20 -0.55 8.60 8.48 2dk3A1 GLU 40 HA 0.22 0.09 0.78 -0.75 4.29 4.63 2dk3A1 GLU 40 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 2dk3A1 GLU 40 HB3 0.07 0.04 0.12 -0.04 1.99 2.18 2dk3A1 GLU 40 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2dk3A1 GLU 40 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 2dk3A1 GLY 41 H 0.16 0.48 0.36 -0.55 8.43 8.89 2dk3A1 GLY 41 HA2 0.15 0.10 0.95 -0.51 4.01 4.70 2dk3A1 GLY 41 HA3 -0.77 -0.04 0.30 -0.51 4.01 2.99 2dk3A1 THR 42 H -0.41 0.13 -0.18 -0.55 8.28 7.28 2dk3A1 THR 42 HA -0.17 0.23 0.87 -0.75 4.39 4.57 2dk3A1 THR 42 HB -0.07 0.05 0.09 -0.04 4.32 4.34 2dk3A1 THR 42 HG23 -0.04 0.05 -0.11 -0.04 1.22 1.07 2dk3A1 VAL 43 H -0.19 0.28 0.03 -0.55 8.24 7.81 2dk3A1 VAL 43 HA -0.17 -0.04 0.54 -0.75 4.13 3.70 2dk3A1 VAL 43 HB -0.09 0.07 0.20 -0.04 2.12 2.26 2dk3A1 VAL 43 HG13 -0.05 -0.10 -0.28 -0.04 0.97 0.50 2dk3A1 VAL 43 HG23 -0.16 -0.03 -0.13 -0.04 0.95 0.59 2dk3A1 THR 44 H -0.06 0.31 0.28 -0.55 8.28 8.27 2dk3A1 THR 44 HA -0.02 0.24 0.88 -0.75 4.39 4.73 2dk3A1 THR 44 HB -0.03 0.10 -0.04 -0.04 4.32 4.31 2dk3A1 THR 44 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 2dk3A1 GLY 45 H -0.01 0.25 0.19 -0.55 8.43 8.32 2dk3A1 GLY 45 HA2 0.04 0.27 0.96 -0.51 4.01 4.77 2dk3A1 GLY 45 HA3 0.05 -0.06 0.31 -0.51 4.01 3.80 2dk3A1 GLU 46 H 0.08 0.16 0.16 -0.55 8.60 8.45 2dk3A1 GLU 46 HA 0.02 0.21 0.69 -0.75 4.29 4.45 2dk3A1 GLU 46 HB2 0.09 -0.04 0.07 -0.04 2.09 2.18 2dk3A1 GLU 46 HB3 0.04 0.10 0.04 -0.04 1.99 2.14 2dk3A1 GLU 46 HG2 0.03 0.07 0.04 -0.04 2.34 2.43 2dk3A1 GLU 46 HG3 0.04 -0.09 0.02 -0.04 2.34 2.27 2dk3A1 LEU 47 H 0.00 0.41 0.17 -0.55 8.37 8.41 2dk3A1 LEU 47 HA -0.10 0.03 0.04 -0.75 4.35 3.57 2dk3A1 LEU 47 HB2 -0.00 0.00 0.07 -0.04 1.64 1.67 2dk3A1 LEU 47 HB3 0.02 0.14 0.21 -0.04 1.64 1.97 2dk3A1 LEU 47 HG 0.02 -0.17 -0.35 -0.04 1.64 1.10 2dk3A1 LEU 47 HD13 -0.02 -0.04 -0.28 -0.04 0.93 0.55 2dk3A1 LEU 47 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 2dk3A1 HIS 48 H -0.49 0.82 0.41 -0.55 8.41 8.61 2dk3A1 HIS 48 HA 0.07 0.15 0.97 -0.75 4.63 5.07 2dk3A1 HIS 48 HB2 0.06 -0.02 0.03 -0.04 3.26 3.29 2dk3A1 HIS 48 HB3 0.05 0.05 0.03 -0.04 3.20 3.29 2dk3A1 HIS 48 HD2 0.05 0.01 0.13 -0.04 6.97 7.12 2dk3A1 HIS 48 HE1 0.04 -0.07 -0.04 -0.04 7.75 7.63 2dk3A1 ASN 49 H 0.16 0.24 0.14 -0.55 8.53 8.52 2dk3A1 ASN 49 HA 0.13 0.07 0.31 -0.75 4.76 4.51 2dk3A1 ASN 49 HB2 0.28 0.15 -0.24 -0.04 2.88 3.03 2dk3A1 ASN 49 HB3 0.20 0.01 0.21 -0.04 2.79 3.17 2dk3A1 ASN 49 HD21 0.09 0.03 -0.12 -0.04 7.03 6.98 2dk3A1 ASN 49 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 2dk3A1 GLY 50 H 0.11 0.09 -0.59 -0.55 8.43 7.49 2dk3A1 GLY 50 HA2 0.00 0.08 0.05 -0.51 4.01 3.63 2dk3A1 GLY 50 HA3 0.01 0.06 0.45 -0.51 4.01 4.01 2dk3A1 TRP 51 H 0.08 0.16 -0.34 -0.55 7.97 7.32 2dk3A1 TRP 51 HA -0.04 0.12 0.75 -0.75 4.62 4.69 2dk3A1 TRP 51 HB2 -0.02 0.26 0.00 -0.04 3.23 3.42 2dk3A1 TRP 51 HB3 -0.08 -0.05 -0.10 -0.04 3.23 2.96 2dk3A1 TRP 51 HD1 0.04 0.22 -0.32 -0.04 7.22 7.11 2dk3A1 TRP 51 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.17 2dk3A1 TRP 51 HE3 -0.04 -0.08 -0.35 -0.04 7.59 7.07 2dk3A1 TRP 51 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 2dk3A1 TRP 51 HZ3 -0.14 0.30 -0.35 -0.04 7.13 6.90 2dk3A1 TRP 51 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 2dk3A1 ILE 52 H 0.03 0.37 0.17 -0.55 8.25 8.27 2dk3A1 ILE 52 HA -0.12 0.24 0.71 -0.75 4.18 4.26 2dk3A1 ILE 52 HB -0.03 -0.01 -0.15 -0.04 1.89 1.67 2dk3A1 ILE 52 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.39 2dk3A1 ILE 52 HG13 -0.02 0.04 -0.14 -0.04 1.21 1.04 2dk3A1 ILE 52 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2dk3A1 ILE 52 HD13 -0.00 -0.02 -0.42 -0.04 0.88 0.40 2dk3A1 ASP 53 H 0.02 0.15 -0.00 -0.55 8.40 8.03 2dk3A1 ASP 53 HA 0.10 0.33 0.72 -0.75 4.63 5.03 2dk3A1 ASP 53 HB2 0.05 -0.04 -0.03 -0.04 2.71 2.65 2dk3A1 ASP 53 HB3 0.05 0.02 -0.12 -0.04 2.70 2.60 2dk3A1 VAL 54 H 0.05 0.38 0.22 -0.55 8.24 8.35 2dk3A1 VAL 54 HA -0.15 -0.05 0.76 -0.75 4.13 3.94 2dk3A1 VAL 54 HB -0.23 0.05 -0.28 -0.04 2.12 1.62 2dk3A1 VAL 54 HG13 -0.25 0.03 -0.04 -0.04 0.97 0.67 2dk3A1 VAL 54 HG23 -0.82 0.04 -0.48 -0.04 0.95 -0.35 2dk3A1 THR 55 H -0.16 0.53 0.11 -0.55 8.28 8.22 2dk3A1 THR 55 HA 0.01 0.11 0.81 -0.75 4.39 4.57 2dk3A1 THR 55 HB -0.03 0.10 0.17 -0.04 4.32 4.52 2dk3A1 THR 55 HG23 0.04 0.05 -0.14 -0.04 1.22 1.14 2dk3A1 TRP 56 H 0.12 0.44 0.20 -0.55 7.97 8.18 2dk3A1 TRP 56 HA 0.04 -0.06 0.44 -0.75 4.62 4.29 2dk3A1 TRP 56 HB2 0.08 0.05 0.04 -0.04 3.23 3.36 2dk3A1 TRP 56 HB3 0.06 -0.02 0.10 -0.04 3.23 3.33 2dk3A1 TRP 56 HD1 0.18 0.26 0.04 -0.04 7.22 7.65 2dk3A1 TRP 56 HE1 0.36 -0.01 -0.07 -0.04 10.20 10.44 2dk3A1 TRP 56 HE3 0.01 0.12 -0.37 -0.04 7.59 7.31 2dk3A1 TRP 56 HZ2 0.08 -0.00 -0.15 -0.04 7.44 7.32 2dk3A1 TRP 56 HZ3 -0.06 0.05 0.15 -0.04 7.13 7.23 2dk3A1 TRP 56 HH2 -0.03 -0.12 -0.27 -0.04 7.19 6.73 2dk3A1 ASP 57 H 0.31 0.24 0.23 -0.55 8.40 8.63 2dk3A1 ASP 57 HA 0.11 0.15 0.48 -0.75 4.63 4.61 2dk3A1 ASP 57 HB2 0.10 0.05 0.14 -0.04 2.71 2.95 2dk3A1 ASP 57 HB3 0.12 -0.01 0.15 -0.04 2.70 2.92 2dk3A1 ALA 58 H 0.17 0.07 -0.05 -0.55 8.40 8.04 2dk3A1 ALA 58 HA 0.06 0.05 0.23 -0.75 4.34 3.94 2dk3A1 ALA 58 HB3 0.06 0.05 -0.26 -0.04 1.41 1.21 2dk3A1 GLY 59 H 0.17 -0.06 -0.78 -0.55 8.43 7.21 2dk3A1 GLY 59 HA2 0.09 0.05 0.21 -0.51 4.01 3.84 2dk3A1 GLY 59 HA3 0.07 0.19 0.93 -0.51 4.01 4.69 2dk3A1 GLY 60 H 0.17 0.26 -0.01 -0.55 8.43 8.30 2dk3A1 GLY 60 HA2 0.10 0.02 0.39 -0.51 4.01 4.02 2dk3A1 GLY 60 HA3 0.15 0.13 0.36 -0.51 4.01 4.14 2dk3A1 SER 61 H 0.10 0.23 0.17 -0.55 8.46 8.41 2dk3A1 SER 61 HA 0.19 0.39 1.16 -0.75 4.49 5.48 2dk3A1 SER 61 HB2 0.06 -0.02 -0.10 -0.04 3.95 3.85 2dk3A1 SER 61 HB3 0.05 0.01 -0.01 -0.04 3.93 3.93 2dk3A1 ASN 62 H 0.16 0.36 0.29 -0.55 8.53 8.79 2dk3A1 ASN 62 HA -0.03 0.10 0.51 -0.75 4.76 4.58 2dk3A1 ASN 62 HB2 -0.05 0.11 -0.31 -0.04 2.88 2.59 2dk3A1 ASN 62 HB3 -0.27 -0.00 -0.14 -0.04 2.79 2.34 2dk3A1 ASN 62 HD21 -0.11 0.09 0.09 -0.04 7.03 7.06 2dk3A1 ASN 62 HD22 -0.19 -0.01 0.06 -0.04 7.74 7.56 2dk3A1 SER 63 H -0.10 0.17 0.12 -0.55 8.46 8.10 2dk3A1 SER 63 HA 0.16 0.22 0.61 -0.75 4.49 4.72 2dk3A1 SER 63 HB2 0.42 0.00 -0.16 -0.04 3.95 4.17 2dk3A1 SER 63 HB3 0.07 -0.01 -0.03 -0.04 3.93 3.92 2dk3A1 TYR 64 H 0.27 0.54 0.27 -0.55 8.29 8.81 2dk3A1 TYR 64 HA 0.04 0.18 0.94 -0.75 4.56 4.97 2dk3A1 TYR 64 HB2 0.06 0.03 0.01 -0.04 3.06 3.11 2dk3A1 TYR 64 HB3 0.03 -0.04 -0.07 -0.04 2.98 2.85 2dk3A1 TYR 64 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 2dk3A1 TYR 64 HE2 -0.08 0.00 -0.07 -0.04 6.85 6.66 2dk3A1 ARG 65 H -0.30 0.18 0.17 -0.55 8.46 7.96 2dk3A1 ARG 65 HA -1.61 0.14 0.61 -0.75 4.34 2.73 2dk3A1 ARG 65 HB2 -0.23 0.02 0.25 -0.04 1.90 1.90 2dk3A1 ARG 65 HB3 -0.37 -0.02 0.16 -0.04 1.80 1.53 2dk3A1 ARG 65 HG2 -0.94 0.01 0.13 -0.04 1.67 0.84 2dk3A1 ARG 65 HG3 -0.63 0.05 0.09 -0.04 1.67 1.14 2dk3A1 ARG 65 HD2 -0.10 -0.08 0.04 -0.04 3.22 3.03 2dk3A1 ARG 65 HD3 0.13 0.05 0.02 -0.04 3.22 3.38 2dk3A1 MET 66 H -0.52 0.47 0.33 -0.55 8.47 8.20 2dk3A1 MET 66 HA 0.10 0.12 0.99 -0.75 4.52 4.97 2dk3A1 MET 66 HB2 -0.05 -0.01 -0.02 -0.04 2.15 2.03 2dk3A1 MET 66 HB3 0.14 -0.01 0.18 -0.04 2.03 2.29 2dk3A1 MET 66 HG2 0.03 0.06 -0.32 -0.04 2.63 2.36 2dk3A1 MET 66 HG3 0.04 0.03 -0.07 -0.04 2.56 2.52 2dk3A1 MET 66 HE3 -0.02 -0.03 -0.09 -0.04 2.10 1.92 2dk3A1 GLY 67 H -0.32 0.13 0.01 -0.55 8.43 7.71 2dk3A1 GLY 67 HA2 -0.41 -0.02 0.28 -0.51 4.01 3.34 2dk3A1 GLY 67 HA3 -0.08 0.28 0.74 -0.51 4.01 4.44 2dk3A1 ALA 68 H -0.29 0.22 0.26 -0.55 8.40 8.05 2dk3A1 ALA 68 HA 0.05 0.19 0.43 -0.75 4.34 4.25 2dk3A1 ALA 68 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 2dk3A1 GLU 69 H -0.14 -0.12 -0.23 -0.55 8.60 7.56 2dk3A1 GLU 69 HA -0.01 0.30 0.90 -0.75 4.29 4.73 2dk3A1 GLU 69 HB2 -0.04 -0.07 0.00 -0.04 2.09 1.94 2dk3A1 GLU 69 HB3 -0.01 0.06 0.14 -0.04 1.99 2.14 2dk3A1 GLU 69 HG2 0.08 0.13 -0.10 -0.04 2.34 2.41 2dk3A1 GLU 69 HG3 0.12 -0.11 -0.15 -0.04 2.34 2.16 2dk3A1 GLY 70 H -0.18 0.13 -0.38 -0.55 8.43 7.45 2dk3A1 GLY 70 HA2 -0.29 0.01 0.28 -0.51 4.01 3.51 2dk3A1 GLY 70 HA3 -0.15 0.20 0.61 -0.51 4.01 4.17 2dk3A1 LYS 71 H -0.32 -0.13 -0.14 -0.55 8.42 7.27 2dk3A1 LYS 71 HA -0.25 0.22 0.85 -0.75 4.32 4.39 2dk3A1 LYS 71 HB2 -0.14 -0.11 0.01 -0.04 1.87 1.58 2dk3A1 LYS 71 HB3 -0.10 0.07 -0.07 -0.04 1.79 1.64 2dk3A1 LYS 71 HG2 -0.12 0.02 -0.65 -0.04 1.46 0.67 2dk3A1 LYS 71 HG3 -0.08 0.02 -0.13 -0.04 1.46 1.23 2dk3A1 LYS 71 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 2dk3A1 LYS 71 HD3 -0.10 0.06 0.05 -0.04 1.68 1.64 2dk3A1 LYS 71 HE2 -0.08 0.11 -0.12 -0.04 2.99 2.86 2dk3A1 LYS 71 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.81 2dk3A1 PHE 72 H -0.13 0.22 0.03 -0.55 8.34 7.91 2dk3A1 PHE 72 HA -0.04 0.11 0.85 -0.75 4.62 4.79 2dk3A1 PHE 72 HB2 0.01 -0.02 0.20 -0.04 3.15 3.29 2dk3A1 PHE 72 HB3 0.00 0.19 0.10 -0.04 3.06 3.32 2dk3A1 PHE 72 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 2dk3A1 PHE 72 HE2 -0.01 0.15 0.01 -0.04 7.38 7.49 2dk3A1 PHE 72 HZ -0.00 -0.05 0.05 -0.04 7.32 7.28 2dk3A1 ASP 73 H 0.08 0.84 0.34 -0.55 8.40 9.11 2dk3A1 ASP 73 HA 0.17 -0.00 0.41 -0.75 4.63 4.45 2dk3A1 ASP 73 HB2 0.16 0.07 0.08 -0.04 2.71 2.97 2dk3A1 ASP 73 HB3 0.18 -0.04 -0.02 -0.04 2.70 2.78 2dk3A1 LEU 74 H 0.15 0.08 -0.07 -0.55 8.37 7.99 2dk3A1 LEU 74 HA 0.21 0.31 0.86 -0.75 4.35 4.98 2dk3A1 LEU 74 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.53 2dk3A1 LEU 74 HB3 0.04 0.05 -0.07 -0.04 1.64 1.61 2dk3A1 LEU 74 HG 0.10 -0.13 -0.28 -0.04 1.64 1.29 2dk3A1 LEU 74 HD13 0.10 0.01 -0.15 -0.04 0.93 0.86 2dk3A1 LEU 74 HD23 0.02 0.03 -0.22 -0.04 0.89 0.68 2dk3A1 LYS 75 H 0.06 0.54 0.18 -0.55 8.42 8.65 2dk3A1 LYS 75 HA -0.05 0.05 0.65 -0.75 4.32 4.22 2dk3A1 LYS 75 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 2dk3A1 LYS 75 HB3 0.02 -0.05 -0.27 -0.04 1.79 1.45 2dk3A1 LYS 75 HG2 0.04 0.20 -0.33 -0.04 1.46 1.33 2dk3A1 LYS 75 HG3 -0.01 0.15 -0.38 -0.04 1.46 1.17 2dk3A1 LYS 75 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 2dk3A1 LYS 75 HD3 0.01 -0.14 -0.04 -0.04 1.68 1.46 2dk3A1 LYS 75 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2dk3A1 LYS 75 HE3 -0.01 0.05 -0.10 -0.04 2.99 2.88 2dk3A1 LEU 76 H -0.11 0.06 0.14 -0.55 8.37 7.92 2dk3A1 LEU 76 HA -0.20 0.17 0.54 -0.75 4.35 4.11 2dk3A1 LEU 76 HB2 -0.11 0.00 0.11 -0.04 1.64 1.60 2dk3A1 LEU 76 HB3 -0.10 0.11 0.11 -0.04 1.64 1.71 2dk3A1 LEU 76 HG -0.20 -0.14 0.13 -0.04 1.64 1.39 2dk3A1 LEU 76 HD13 -0.50 0.02 0.04 -0.04 0.93 0.45 2dk3A1 LEU 76 HD23 -0.20 0.03 0.00 -0.04 0.89 0.68 2dk3A1 ALA 77 H -0.17 0.31 0.06 -0.55 8.40 8.05 2dk3A1 ALA 77 HA -0.01 0.09 0.26 -0.75 4.34 3.92 2dk3A1 ALA 77 HB3 0.01 -0.01 -0.15 -0.04 1.41 1.22 2dk3A1 PRO 78 HA -0.00 0.09 0.42 -0.51 4.44 4.43 2dk3A1 PRO 78 HB2 -0.00 0.05 0.16 -0.04 2.28 2.45 2dk3A1 PRO 78 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2dk3A1 PRO 78 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2dk3A1 PRO 78 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dk3A1 PRO 78 HD2 0.02 0.05 0.10 -0.04 3.68 3.81 2dk3A1 PRO 78 HD3 -0.00 0.15 0.12 -0.04 3.65 3.87 2dk3A1 GLY 79 H 0.02 0.36 0.31 -0.55 8.43 8.58 2dk3A1 GLY 79 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 2dk3A1 GLY 79 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 2dk3A1 TYR 80 H 0.11 0.33 -0.04 -0.55 8.29 8.14 2dk3A1 TYR 80 HA -0.02 0.14 0.66 -0.75 4.56 4.57 2dk3A1 TYR 80 HB2 -0.03 -0.02 0.00 -0.04 3.06 2.97 2dk3A1 TYR 80 HB3 -0.05 -0.00 0.12 -0.04 2.98 3.01 2dk3A1 TYR 80 HD2 -0.05 -0.02 -0.25 -0.04 7.15 6.79 2dk3A1 TYR 80 HE2 0.03 0.01 -0.10 -0.04 6.85 6.75 2dk3A1 SER 81 H -0.59 0.22 0.18 -0.55 8.46 7.72 2dk3A1 SER 81 HA -0.08 0.10 0.95 -0.75 4.49 4.71 2dk3A1 SER 81 HB2 -0.16 0.01 0.09 -0.04 3.95 3.85 2dk3A1 SER 81 HB3 -0.09 0.07 -0.01 -0.04 3.93 3.86 2dk3A1 GLY 82 H 0.06 0.06 0.10 -0.55 8.43 8.10 2dk3A1 GLY 82 HA2 0.45 0.04 0.32 -0.51 4.01 4.31 2dk3A1 GLY 82 HA3 0.38 0.01 0.27 -0.51 4.01 4.16 2dk3A1 PRO 83 HA -0.02 0.04 0.52 -0.51 4.44 4.46 2dk3A1 PRO 83 HB2 0.02 0.11 0.00 -0.04 2.28 2.37 2dk3A1 PRO 83 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 2dk3A1 PRO 83 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2dk3A1 PRO 83 HG3 0.08 0.05 0.08 -0.04 2.03 2.19 2dk3A1 PRO 83 HD2 0.16 0.05 0.20 -0.04 3.68 4.05 2dk3A1 PRO 83 HD3 0.26 0.11 0.18 -0.04 3.65 4.16 2dk3A1 SER 84 H -0.02 0.12 0.20 -0.55 8.46 8.21 2dk3A1 SER 84 HA -0.00 -0.03 0.32 -0.75 4.49 4.02 2dk3A1 SER 84 HB2 -0.02 0.04 0.13 -0.04 3.95 4.05 2dk3A1 SER 84 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2dk3A1 SER 85 H -0.00 0.00 0.15 -0.55 8.46 8.06 2dk3A1 SER 85 HA -0.00 0.25 0.84 -0.75 4.49 4.82 2dk3A1 SER 85 HB2 -0.01 -0.13 0.16 -0.04 3.95 3.93 2dk3A1 SER 85 HB3 -0.01 0.00 0.01 -0.04 3.93 3.90 2dk3A1 GLY 86 H -0.00 0.05 0.06 -0.55 8.43 7.99 2dk3A1 GLY 86 HA2 -0.00 0.04 0.12 -0.51 4.01 3.66 2dk3A1 GLY 86 HA3 -0.00 0.29 0.71 -0.51 4.01 4.50