============================================================================= 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 -8.024 -5.727 -4.884 -99.200 -91.000 TRP 28 1.040 -3.528 13.231 0.982 -99.200 -91.000 TRP6 28 1.020 -1.930 11.689 0.184 -99.200 -91.000 TRP 30 1.040 -0.252 12.603 5.061 -99.200 -91.000 TRP6 30 1.020 1.046 13.253 6.920 -99.200 -91.000 HIS 48 0.900 5.715 -2.736 6.432 -99.200 -91.000 TRP 51 1.040 2.107 1.363 9.694 -99.200 -91.000 TRP6 51 1.020 2.261 3.684 9.302 -99.200 -91.000 TRP 56 1.040 3.093 9.111 -3.632 -99.200 -91.000 TRP6 56 1.020 0.753 9.052 -3.927 -99.200 -91.000 TYR 64 0.840 1.799 8.040 2.167 -99.200 -91.000 PHE 72 1.000 -8.795 0.948 5.439 -99.200 -91.000 TYR 80 0.840 -4.430 -2.055 -9.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A9 GLY 1 HA2 -0.01 -0.08 0.23 -0.51 4.01 3.63 2dk3A9 GLY 1 HA3 -0.02 -0.03 0.14 -0.51 4.01 3.59 2dk3A9 SER 2 H -0.01 0.19 0.12 -0.55 8.46 8.21 2dk3A9 SER 2 HA -0.01 0.11 0.75 -0.75 4.49 4.59 2dk3A9 SER 2 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.83 2dk3A9 SER 2 HB3 -0.00 0.08 0.01 -0.04 3.93 3.97 2dk3A9 SER 3 H -0.01 0.12 0.13 -0.55 8.46 8.15 2dk3A9 SER 3 HA -0.01 0.05 0.45 -0.75 4.49 4.23 2dk3A9 SER 3 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 2dk3A9 SER 3 HB3 -0.01 0.02 0.08 -0.04 3.93 3.99 2dk3A9 GLY 4 H -0.00 0.08 0.02 -0.55 8.43 7.97 2dk3A9 GLY 4 HA2 0.00 0.11 0.50 -0.51 4.01 4.12 2dk3A9 GLY 4 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 2dk3A9 SER 5 H 0.00 0.20 0.13 -0.55 8.46 8.24 2dk3A9 SER 5 HA 0.01 0.19 0.91 -0.75 4.49 4.85 2dk3A9 SER 5 HB2 0.01 0.00 0.16 -0.04 3.95 4.08 2dk3A9 SER 5 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 2dk3A9 SER 6 H 0.01 0.23 0.08 -0.55 8.46 8.24 2dk3A9 SER 6 HA 0.01 0.09 0.51 -0.75 4.49 4.34 2dk3A9 SER 6 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 2dk3A9 SER 6 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2dk3A9 GLY 7 H 0.01 0.31 0.23 -0.55 8.43 8.44 2dk3A9 GLY 7 HA2 0.02 0.06 0.64 -0.51 4.01 4.23 2dk3A9 GLY 7 HA3 0.02 0.06 0.19 -0.51 4.01 3.76 2dk3A9 VAL 8 H 0.02 0.06 0.17 -0.55 8.24 7.95 2dk3A9 VAL 8 HA 0.01 0.26 0.81 -0.75 4.13 4.45 2dk3A9 VAL 8 HB 0.01 0.04 0.03 -0.04 2.12 2.16 2dk3A9 VAL 8 HG13 0.01 0.05 -0.08 -0.04 0.97 0.90 2dk3A9 VAL 8 HG23 0.02 0.00 0.06 -0.04 0.95 1.00 2dk3A9 ARG 9 H 0.04 -0.01 0.15 -0.55 8.46 8.08 2dk3A9 ARG 9 HA -0.02 0.24 0.78 -0.75 4.34 4.59 2dk3A9 ARG 9 HB2 0.20 0.05 0.04 -0.04 1.90 2.15 2dk3A9 ARG 9 HB3 0.08 0.07 0.08 -0.04 1.80 1.99 2dk3A9 ARG 9 HG2 0.07 -0.12 0.18 -0.04 1.67 1.76 2dk3A9 ARG 9 HG3 0.15 0.04 0.01 -0.04 1.67 1.82 2dk3A9 ARG 9 HD2 0.12 0.05 0.01 -0.04 3.22 3.36 2dk3A9 ARG 9 HD3 0.07 0.03 0.04 -0.04 3.22 3.32 2dk3A9 SER 10 H 0.07 0.04 0.01 -0.55 8.46 8.03 2dk3A9 SER 10 HA 0.12 0.13 0.51 -0.75 4.49 4.50 2dk3A9 SER 10 HB2 0.08 0.06 0.16 -0.04 3.95 4.21 2dk3A9 SER 10 HB3 0.12 0.04 0.09 -0.04 3.93 4.14 2dk3A9 GLN 11 H -0.03 0.45 -1.01 -0.55 8.47 7.33 2dk3A9 GLN 11 HA 0.05 0.19 0.53 -0.75 4.36 4.38 2dk3A9 GLN 11 HB2 0.03 0.16 -0.16 -0.04 2.15 2.14 2dk3A9 GLN 11 HB3 0.00 0.02 0.01 -0.04 2.02 2.00 2dk3A9 GLN 11 HG2 0.24 -0.06 -0.30 -0.04 2.40 2.23 2dk3A9 GLN 11 HG3 0.16 0.02 -0.03 -0.04 2.39 2.50 2dk3A9 GLN 11 HE21 0.05 -0.06 -0.06 -0.04 6.97 6.86 2dk3A9 GLN 11 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2dk3A9 VAL 12 H -0.06 0.24 0.07 -0.55 8.24 7.94 2dk3A9 VAL 12 HA 0.21 0.09 0.40 -0.75 4.13 4.07 2dk3A9 VAL 12 HB -0.13 0.05 0.16 -0.04 2.12 2.16 2dk3A9 VAL 12 HG13 -0.25 0.04 0.04 -0.04 0.97 0.77 2dk3A9 VAL 12 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.81 2dk3A9 LEU 13 H 0.04 0.08 -0.47 -0.55 8.37 7.48 2dk3A9 LEU 13 HA 0.07 0.02 0.33 -0.75 4.35 4.01 2dk3A9 LEU 13 HB2 0.06 0.17 -0.09 -0.04 1.64 1.74 2dk3A9 LEU 13 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 2dk3A9 LEU 13 HG 0.15 -0.13 0.01 -0.04 1.64 1.63 2dk3A9 LEU 13 HD13 0.15 -0.00 0.04 -0.04 0.93 1.07 2dk3A9 LEU 13 HD23 0.18 -0.01 0.07 -0.04 0.89 1.09 2dk3A9 LYS 14 H 0.05 0.39 -0.73 -0.55 8.42 7.58 2dk3A9 LYS 14 HA -0.07 0.08 0.43 -0.75 4.32 4.01 2dk3A9 LYS 14 HB2 -0.38 0.09 0.08 -0.04 1.87 1.63 2dk3A9 LYS 14 HB3 -0.28 -0.03 0.06 -0.04 1.79 1.50 2dk3A9 LYS 14 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 2dk3A9 LYS 14 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 2dk3A9 LYS 14 HD2 -0.00 -0.05 0.11 -0.04 1.69 1.71 2dk3A9 LYS 14 HD3 -0.02 0.06 0.13 -0.04 1.68 1.80 2dk3A9 LYS 14 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 2dk3A9 LYS 14 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 2dk3A9 TYR 15 H 0.21 0.44 -0.16 -0.55 8.29 8.23 2dk3A9 TYR 15 HA 0.06 0.18 0.71 -0.75 4.56 4.75 2dk3A9 TYR 15 HB2 0.01 0.01 0.08 -0.04 3.06 3.13 2dk3A9 TYR 15 HB3 0.16 -0.06 0.11 -0.04 2.98 3.14 2dk3A9 TYR 15 HD2 0.08 0.00 0.08 -0.04 7.15 7.27 2dk3A9 TYR 15 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 2dk3A9 MET 16 H 0.10 0.26 -0.18 -0.55 8.47 8.10 2dk3A9 MET 16 HA 0.00 -0.05 0.30 -0.75 4.52 4.02 2dk3A9 MET 16 HB2 0.04 0.20 0.22 -0.04 2.15 2.56 2dk3A9 MET 16 HB3 0.02 -0.08 0.07 -0.04 2.03 2.00 2dk3A9 MET 16 HG2 0.06 0.11 -0.28 -0.04 2.63 2.48 2dk3A9 MET 16 HG3 0.05 -0.06 -0.07 -0.04 2.56 2.43 2dk3A9 MET 16 HE3 -0.02 0.05 -0.20 -0.04 2.10 1.89 2dk3A9 VAL 17 H 0.01 0.31 0.46 -0.55 8.24 8.46 2dk3A9 VAL 17 HA 0.02 0.15 0.81 -0.75 4.13 4.36 2dk3A9 VAL 17 HB 0.03 0.04 -0.10 -0.04 2.12 2.06 2dk3A9 VAL 17 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 2dk3A9 VAL 17 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 2dk3A9 PRO 18 HA -0.01 -0.09 -0.21 -0.51 4.44 3.62 2dk3A9 PRO 18 HB2 0.01 0.11 -0.02 -0.04 2.28 2.34 2dk3A9 PRO 18 HB3 0.02 -0.02 -0.77 -0.04 2.02 1.21 2dk3A9 PRO 18 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 2dk3A9 PRO 18 HG3 0.03 -0.02 -0.03 -0.04 2.03 1.97 2dk3A9 PRO 18 HD2 0.02 0.14 0.07 -0.04 3.68 3.87 2dk3A9 PRO 18 HD3 0.03 0.06 -0.15 -0.04 3.65 3.55 2dk3A9 GLY 19 H -0.03 0.33 0.31 -0.55 8.43 8.49 2dk3A9 GLY 19 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 2dk3A9 GLY 19 HA3 0.01 0.16 0.86 -0.51 4.01 4.53 2dk3A9 ALA 20 H -0.05 0.13 0.22 -0.55 8.40 8.15 2dk3A9 ALA 20 HA 0.08 0.23 0.81 -0.75 4.34 4.71 2dk3A9 ALA 20 HB3 -0.23 -0.03 0.11 -0.04 1.41 1.23 2dk3A9 ARG 21 H -0.81 0.15 0.18 -0.55 8.46 7.43 2dk3A9 ARG 21 HA -0.19 0.31 1.06 -0.75 4.34 4.77 2dk3A9 ARG 21 HB2 -0.10 -0.09 0.11 -0.04 1.90 1.78 2dk3A9 ARG 21 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 2dk3A9 ARG 21 HG2 0.10 -0.03 -0.12 -0.04 1.67 1.57 2dk3A9 ARG 21 HG3 0.12 0.06 -0.04 -0.04 1.67 1.76 2dk3A9 ARG 21 HD2 -0.03 0.01 0.01 -0.04 3.22 3.18 2dk3A9 ARG 21 HD3 -0.03 0.08 -0.13 -0.04 3.22 3.10 2dk3A9 VAL 22 H -0.24 0.59 0.16 -0.55 8.24 8.19 2dk3A9 VAL 22 HA -0.19 0.15 0.81 -0.75 4.13 4.15 2dk3A9 VAL 22 HB -0.16 0.04 0.06 -0.04 2.12 2.02 2dk3A9 VAL 22 HG13 -0.22 0.00 -0.34 -0.04 0.97 0.38 2dk3A9 VAL 22 HG23 -0.41 -0.06 -0.29 -0.04 0.95 0.15 2dk3A9 ILE 23 H -0.07 0.72 0.14 -0.55 8.25 8.48 2dk3A9 ILE 23 HA 0.15 0.08 0.88 -0.75 4.18 4.53 2dk3A9 ILE 23 HB -0.05 0.03 0.11 -0.04 1.89 1.93 2dk3A9 ILE 23 HG12 -0.05 0.03 -0.27 -0.04 1.49 1.16 2dk3A9 ILE 23 HG13 -0.04 -0.03 -0.34 -0.04 1.21 0.75 2dk3A9 ILE 23 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2dk3A9 ILE 23 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 2dk3A9 ARG 24 H -0.18 0.17 0.14 -0.55 8.46 8.04 2dk3A9 ARG 24 HA -0.24 -0.05 0.42 -0.75 4.34 3.73 2dk3A9 ARG 24 HB2 -0.59 0.01 0.19 -0.04 1.90 1.46 2dk3A9 ARG 24 HB3 -1.20 0.12 0.07 -0.04 1.80 0.76 2dk3A9 ARG 24 HG2 -3.56 -0.07 0.04 -0.04 1.67 -1.96 2dk3A9 ARG 24 HG3 -0.94 -0.02 0.13 -0.04 1.67 0.80 2dk3A9 ARG 24 HD2 -2.01 0.09 0.03 -0.04 3.22 1.29 2dk3A9 ARG 24 HD3 -1.07 -0.06 0.03 -0.04 3.22 2.08 2dk3A9 GLY 25 H 0.31 0.40 0.42 -0.55 8.43 9.02 2dk3A9 GLY 25 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 2dk3A9 GLY 25 HA3 0.16 0.04 -0.05 -0.51 4.01 3.65 2dk3A9 LEU 26 H 0.11 0.13 0.11 -0.55 8.37 8.17 2dk3A9 LEU 26 HA 0.08 0.16 0.54 -0.75 4.35 4.38 2dk3A9 LEU 26 HB2 0.09 -0.03 0.16 -0.04 1.64 1.83 2dk3A9 LEU 26 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 2dk3A9 LEU 26 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 2dk3A9 LEU 26 HD13 0.03 -0.01 0.04 -0.04 0.93 0.96 2dk3A9 LEU 26 HD23 0.02 0.01 0.03 -0.04 0.89 0.92 2dk3A9 ASP 27 H 0.15 0.39 0.01 -0.55 8.40 8.40 2dk3A9 ASP 27 HA 0.04 0.15 0.47 -0.75 4.63 4.54 2dk3A9 ASP 27 HB2 0.09 0.01 -0.69 -0.04 2.71 2.08 2dk3A9 ASP 27 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.62 2dk3A9 TRP 28 H 0.25 0.45 -1.09 -0.55 7.97 7.04 2dk3A9 TRP 28 HA 0.10 -0.00 0.66 -0.75 4.62 4.62 2dk3A9 TRP 28 HB2 0.06 0.10 -0.04 -0.04 3.23 3.31 2dk3A9 TRP 28 HB3 0.03 0.11 0.15 -0.04 3.23 3.48 2dk3A9 TRP 28 HD1 0.05 0.19 0.05 -0.04 7.22 7.47 2dk3A9 TRP 28 HE1 0.08 0.05 -0.50 -0.04 10.20 9.78 2dk3A9 TRP 28 HE3 0.08 0.14 -0.01 -0.04 7.59 7.77 2dk3A9 TRP 28 HZ2 -0.22 -0.19 -0.11 -0.04 7.44 6.88 2dk3A9 TRP 28 HZ3 -0.08 -0.03 -0.14 -0.04 7.13 6.84 2dk3A9 TRP 28 HH2 -0.59 -0.04 -0.07 -0.04 7.19 6.44 2dk3A9 LYS 29 H -0.49 0.31 0.01 -0.55 8.42 7.69 2dk3A9 LYS 29 HA -0.20 0.17 0.49 -0.75 4.32 4.02 2dk3A9 LYS 29 HB2 -0.47 0.00 0.13 -0.04 1.87 1.49 2dk3A9 LYS 29 HB3 -0.35 0.01 0.01 -0.04 1.79 1.42 2dk3A9 LYS 29 HG2 -0.65 -0.00 0.00 -0.04 1.46 0.76 2dk3A9 LYS 29 HG3 -1.31 -0.04 0.04 -0.04 1.46 0.11 2dk3A9 LYS 29 HD2 -3.62 -0.04 -0.14 -0.04 1.69 -2.15 2dk3A9 LYS 29 HD3 -1.37 0.03 -0.31 -0.04 1.68 -0.01 2dk3A9 LYS 29 HE2 -0.57 -0.00 -0.02 -0.04 2.99 2.36 2dk3A9 LYS 29 HE3 -0.79 -0.01 -0.04 -0.04 2.99 2.11 2dk3A9 TRP 30 H -0.83 -0.05 -0.66 -0.55 7.97 5.88 2dk3A9 TRP 30 HA -0.17 0.19 0.71 -0.75 4.62 4.60 2dk3A9 TRP 30 HB2 -1.23 0.01 -0.14 -0.04 3.23 1.83 2dk3A9 TRP 30 HB3 -0.29 -0.07 -0.02 -0.04 3.23 2.81 2dk3A9 TRP 30 HD1 -1.46 0.00 -0.03 -0.04 7.22 5.69 2dk3A9 TRP 30 HE1 -0.08 -0.02 0.01 -0.04 10.20 10.06 2dk3A9 TRP 30 HE3 -0.12 0.01 -0.05 -0.04 7.59 7.39 2dk3A9 TRP 30 HZ2 -0.02 -0.02 -0.00 -0.04 7.44 7.36 2dk3A9 TRP 30 HZ3 -0.05 0.02 -0.04 -0.04 7.13 7.02 2dk3A9 TRP 30 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 2dk3A9 ARG 31 H 0.29 0.04 0.01 -0.55 8.46 8.25 2dk3A9 ARG 31 HA 0.34 0.29 0.93 -0.75 4.34 5.14 2dk3A9 ARG 31 HB2 0.14 -0.11 0.13 -0.04 1.90 2.02 2dk3A9 ARG 31 HB3 0.12 0.04 -0.00 -0.04 1.80 1.92 2dk3A9 ARG 31 HG2 0.13 0.14 -0.20 -0.04 1.67 1.69 2dk3A9 ARG 31 HG3 0.11 -0.01 -0.15 -0.04 1.67 1.58 2dk3A9 ARG 31 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2dk3A9 ARG 31 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 2dk3A9 ASP 32 H 0.15 0.14 0.03 -0.55 8.40 8.17 2dk3A9 ASP 32 HA 0.08 0.18 0.89 -0.75 4.63 5.03 2dk3A9 ASP 32 HB2 0.01 0.02 -0.11 -0.04 2.71 2.59 2dk3A9 ASP 32 HB3 0.04 0.04 -0.11 -0.04 2.70 2.63 2dk3A9 GLN 33 H 0.14 0.15 -0.09 -0.55 8.47 8.13 2dk3A9 GLN 33 HA -0.09 0.23 0.71 -0.75 4.36 4.46 2dk3A9 GLN 33 HB2 0.04 -0.07 0.04 -0.04 2.15 2.13 2dk3A9 GLN 33 HB3 -0.08 0.09 -0.08 -0.04 2.02 1.91 2dk3A9 GLN 33 HG2 -0.08 -0.16 -0.24 -0.04 2.40 1.89 2dk3A9 GLN 33 HG3 -0.73 0.01 -0.10 -0.04 2.39 1.52 2dk3A9 GLN 33 HE21 -0.11 -0.07 -0.20 -0.04 6.97 6.55 2dk3A9 GLN 33 HE22 -0.38 0.05 -0.05 -0.04 7.69 7.26 2dk3A9 ASP 34 H -0.39 -0.00 0.06 -0.55 8.40 7.52 2dk3A9 ASP 34 HA -0.28 0.15 0.42 -0.75 4.63 4.17 2dk3A9 ASP 34 HB2 -0.16 -0.08 -0.01 -0.04 2.71 2.42 2dk3A9 ASP 34 HB3 -2.06 -0.02 0.07 -0.04 2.70 0.66 2dk3A9 GLY 35 H -0.15 0.04 -0.11 -0.55 8.43 7.67 2dk3A9 GLY 35 HA2 -0.03 0.10 0.06 -0.51 4.01 3.64 2dk3A9 GLY 35 HA3 -0.02 0.18 0.39 -0.51 4.01 4.05 2dk3A9 SER 36 H -0.01 0.25 0.02 -0.55 8.46 8.18 2dk3A9 SER 36 HA -0.02 -0.05 0.72 -0.75 4.49 4.39 2dk3A9 SER 36 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.92 2dk3A9 SER 36 HB3 -0.00 -0.02 -0.14 -0.04 3.93 3.73 2dk3A9 PRO 37 HA -0.01 0.03 0.39 -0.51 4.44 4.33 2dk3A9 PRO 37 HB2 -0.01 0.12 -0.04 -0.04 2.28 2.30 2dk3A9 PRO 37 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2dk3A9 PRO 37 HG2 0.00 0.02 -0.02 -0.04 2.03 1.98 2dk3A9 PRO 37 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2dk3A9 PRO 37 HD2 0.00 0.12 0.28 -0.04 3.68 4.04 2dk3A9 PRO 37 HD3 0.00 0.08 0.20 -0.04 3.65 3.88 2dk3A9 GLN 38 H -0.04 0.09 0.21 -0.55 8.47 8.18 2dk3A9 GLN 38 HA -0.07 0.11 0.80 -0.75 4.36 4.45 2dk3A9 GLN 38 HB2 -0.22 -0.09 0.14 -0.04 2.15 1.93 2dk3A9 GLN 38 HB3 -0.10 0.17 0.20 -0.04 2.02 2.24 2dk3A9 GLN 38 HG2 -0.07 -0.08 0.20 -0.04 2.40 2.41 2dk3A9 GLN 38 HG3 -0.15 0.03 -0.04 -0.04 2.39 2.19 2dk3A9 GLN 38 HE21 0.03 0.21 0.05 -0.04 6.97 7.22 2dk3A9 GLN 38 HE22 -0.03 -0.03 0.08 -0.04 7.69 7.67 2dk3A9 GLY 39 H -0.03 0.07 0.03 -0.55 8.43 7.95 2dk3A9 GLY 39 HA2 -0.02 0.20 0.75 -0.51 4.01 4.43 2dk3A9 GLY 39 HA3 0.03 -0.00 0.36 -0.51 4.01 3.88 2dk3A9 GLU 40 H 0.08 0.15 0.18 -0.55 8.60 8.46 2dk3A9 GLU 40 HA 0.18 0.12 0.88 -0.75 4.29 4.71 2dk3A9 GLU 40 HB2 0.05 -0.00 0.12 -0.04 2.09 2.21 2dk3A9 GLU 40 HB3 0.02 0.10 0.11 -0.04 1.99 2.18 2dk3A9 GLU 40 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2dk3A9 GLU 40 HG3 0.02 0.00 -0.05 -0.04 2.34 2.28 2dk3A9 GLY 41 H -0.01 0.67 0.44 -0.55 8.43 8.98 2dk3A9 GLY 41 HA2 -0.05 0.07 0.89 -0.51 4.01 4.40 2dk3A9 GLY 41 HA3 -1.64 -0.04 0.26 -0.51 4.01 2.08 2dk3A9 THR 42 H -0.60 0.08 -0.20 -0.55 8.28 7.02 2dk3A9 THR 42 HA -0.23 0.22 0.88 -0.75 4.39 4.51 2dk3A9 THR 42 HB -0.11 0.06 0.08 -0.04 4.32 4.31 2dk3A9 THR 42 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.05 2dk3A9 VAL 43 H -0.22 0.19 -0.01 -0.55 8.24 7.64 2dk3A9 VAL 43 HA -0.14 -0.03 0.51 -0.75 4.13 3.72 2dk3A9 VAL 43 HB -0.09 0.11 0.18 -0.04 2.12 2.28 2dk3A9 VAL 43 HG13 -0.02 -0.05 -0.34 -0.04 0.97 0.51 2dk3A9 VAL 43 HG23 -0.14 -0.03 -0.12 -0.04 0.95 0.62 2dk3A9 THR 44 H -0.03 0.58 0.43 -0.55 8.28 8.71 2dk3A9 THR 44 HA -0.01 0.21 0.89 -0.75 4.39 4.73 2dk3A9 THR 44 HB -0.02 0.08 -0.02 -0.04 4.32 4.31 2dk3A9 THR 44 HG23 0.02 -0.01 -0.30 -0.04 1.22 0.89 2dk3A9 GLY 45 H 0.02 0.32 0.26 -0.55 8.43 8.48 2dk3A9 GLY 45 HA2 0.06 0.27 0.96 -0.51 4.01 4.79 2dk3A9 GLY 45 HA3 0.08 -0.06 0.32 -0.51 4.01 3.84 2dk3A9 GLU 46 H 0.10 0.17 0.16 -0.55 8.60 8.48 2dk3A9 GLU 46 HA 0.04 0.19 0.63 -0.75 4.29 4.40 2dk3A9 GLU 46 HB2 0.10 -0.04 0.12 -0.04 2.09 2.24 2dk3A9 GLU 46 HB3 0.06 0.09 -0.01 -0.04 1.99 2.09 2dk3A9 GLU 46 HG2 0.04 0.08 0.05 -0.04 2.34 2.47 2dk3A9 GLU 46 HG3 0.05 -0.06 0.01 -0.04 2.34 2.29 2dk3A9 LEU 47 H 0.02 0.37 0.16 -0.55 8.37 8.37 2dk3A9 LEU 47 HA -0.10 0.07 -0.04 -0.75 4.35 3.53 2dk3A9 LEU 47 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 2dk3A9 LEU 47 HB3 0.02 0.14 0.20 -0.04 1.64 1.96 2dk3A9 LEU 47 HG 0.01 -0.22 -0.33 -0.04 1.64 1.06 2dk3A9 LEU 47 HD13 -0.03 -0.04 -0.28 -0.04 0.93 0.54 2dk3A9 LEU 47 HD23 0.04 0.02 0.00 -0.04 0.89 0.91 2dk3A9 HIS 48 H -0.54 0.82 0.45 -0.55 8.41 8.59 2dk3A9 HIS 48 HA 0.08 0.13 0.92 -0.75 4.63 5.01 2dk3A9 HIS 48 HB2 0.07 -0.02 0.02 -0.04 3.26 3.29 2dk3A9 HIS 48 HB3 0.06 0.04 0.06 -0.04 3.20 3.32 2dk3A9 HIS 48 HD2 0.06 0.06 0.15 -0.04 6.97 7.20 2dk3A9 HIS 48 HE1 0.04 -0.07 -0.05 -0.04 7.75 7.62 2dk3A9 ASN 49 H 0.14 0.24 0.14 -0.55 8.53 8.51 2dk3A9 ASN 49 HA 0.12 0.06 0.30 -0.75 4.76 4.49 2dk3A9 ASN 49 HB2 0.26 0.13 -0.32 -0.04 2.88 2.91 2dk3A9 ASN 49 HB3 0.21 0.01 0.21 -0.04 2.79 3.18 2dk3A9 ASN 49 HD21 0.09 0.02 -0.05 -0.04 7.03 7.05 2dk3A9 ASN 49 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 2dk3A9 GLY 50 H 0.08 0.09 -0.61 -0.55 8.43 7.45 2dk3A9 GLY 50 HA2 -0.04 0.08 0.05 -0.51 4.01 3.58 2dk3A9 GLY 50 HA3 -0.05 0.07 0.47 -0.51 4.01 3.99 2dk3A9 TRP 51 H 0.03 0.10 -0.35 -0.55 7.97 7.20 2dk3A9 TRP 51 HA -0.05 0.10 0.73 -0.75 4.62 4.64 2dk3A9 TRP 51 HB2 -0.09 0.28 0.00 -0.04 3.23 3.38 2dk3A9 TRP 51 HB3 -0.10 -0.04 -0.10 -0.04 3.23 2.95 2dk3A9 TRP 51 HD1 0.03 0.18 -0.34 -0.04 7.22 7.06 2dk3A9 TRP 51 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.16 2dk3A9 TRP 51 HE3 -0.00 -0.07 -0.38 -0.04 7.59 7.09 2dk3A9 TRP 51 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2dk3A9 TRP 51 HZ3 -0.02 0.33 -0.29 -0.04 7.13 7.11 2dk3A9 TRP 51 HH2 0.05 0.02 -0.02 -0.04 7.19 7.21 2dk3A9 ILE 52 H 0.05 0.38 0.17 -0.55 8.25 8.30 2dk3A9 ILE 52 HA -0.07 0.24 0.68 -0.75 4.18 4.27 2dk3A9 ILE 52 HB -0.01 0.01 -0.13 -0.04 1.89 1.72 2dk3A9 ILE 52 HG12 0.03 0.05 -0.04 -0.04 1.49 1.49 2dk3A9 ILE 52 HG13 0.01 0.02 -0.13 -0.04 1.21 1.07 2dk3A9 ILE 52 HG23 0.03 0.00 -0.02 -0.04 0.93 0.90 2dk3A9 ILE 52 HD13 0.05 -0.03 -0.48 -0.04 0.88 0.38 2dk3A9 ASP 53 H 0.07 0.17 0.03 -0.55 8.40 8.12 2dk3A9 ASP 53 HA 0.14 0.38 0.84 -0.75 4.63 5.23 2dk3A9 ASP 53 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.70 2dk3A9 ASP 53 HB3 0.07 0.02 -0.15 -0.04 2.70 2.60 2dk3A9 VAL 54 H 0.16 0.45 0.25 -0.55 8.24 8.55 2dk3A9 VAL 54 HA -0.11 0.01 0.88 -0.75 4.13 4.15 2dk3A9 VAL 54 HB -0.16 0.02 -0.27 -0.04 2.12 1.67 2dk3A9 VAL 54 HG13 0.07 0.04 -0.00 -0.04 0.97 1.03 2dk3A9 VAL 54 HG23 -0.88 0.04 -0.49 -0.04 0.95 -0.43 2dk3A9 THR 55 H -0.13 0.55 0.07 -0.55 8.28 8.23 2dk3A9 THR 55 HA 0.09 0.10 0.72 -0.75 4.39 4.55 2dk3A9 THR 55 HB -0.01 0.11 0.14 -0.04 4.32 4.52 2dk3A9 THR 55 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.10 2dk3A9 TRP 56 H 0.32 0.33 -0.01 -0.55 7.97 8.06 2dk3A9 TRP 56 HA 0.03 -0.02 0.47 -0.75 4.62 4.35 2dk3A9 TRP 56 HB2 0.06 0.02 0.07 -0.04 3.23 3.34 2dk3A9 TRP 56 HB3 0.03 0.05 0.04 -0.04 3.23 3.31 2dk3A9 TRP 56 HD1 0.14 0.43 0.17 -0.04 7.22 7.92 2dk3A9 TRP 56 HE1 0.37 0.04 -0.03 -0.04 10.20 10.54 2dk3A9 TRP 56 HE3 -0.02 0.18 -0.56 -0.04 7.59 7.14 2dk3A9 TRP 56 HZ2 0.00 0.01 -0.14 -0.04 7.44 7.27 2dk3A9 TRP 56 HZ3 -0.15 0.06 0.02 -0.04 7.13 7.02 2dk3A9 TRP 56 HH2 -0.21 -0.04 -0.26 -0.04 7.19 6.64 2dk3A9 ASP 57 H 0.19 0.20 0.19 -0.55 8.40 8.43 2dk3A9 ASP 57 HA 0.08 0.10 0.30 -0.75 4.63 4.36 2dk3A9 ASP 57 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 2dk3A9 ASP 57 HB3 0.10 -0.05 0.07 -0.04 2.70 2.79 2dk3A9 ALA 58 H 0.18 -0.06 -0.43 -0.55 8.40 7.55 2dk3A9 ALA 58 HA 0.06 0.03 0.26 -0.75 4.34 3.94 2dk3A9 ALA 58 HB3 0.07 -0.01 -0.17 -0.04 1.41 1.25 2dk3A9 GLY 59 H 0.17 0.08 -0.29 -0.55 8.43 7.84 2dk3A9 GLY 59 HA2 0.09 -0.02 0.23 -0.51 4.01 3.80 2dk3A9 GLY 59 HA3 0.06 0.20 0.97 -0.51 4.01 4.73 2dk3A9 GLY 60 H 0.19 0.10 0.01 -0.55 8.43 8.19 2dk3A9 GLY 60 HA2 0.09 0.07 0.50 -0.51 4.01 4.16 2dk3A9 GLY 60 HA3 0.12 0.17 0.39 -0.51 4.01 4.17 2dk3A9 SER 61 H 0.09 0.16 0.11 -0.55 8.46 8.28 2dk3A9 SER 61 HA 0.20 0.37 0.80 -0.75 4.49 5.11 2dk3A9 SER 61 HB2 0.06 -0.07 -0.14 -0.04 3.95 3.76 2dk3A9 SER 61 HB3 0.07 -0.01 -0.00 -0.04 3.93 3.95 2dk3A9 ASN 62 H 0.16 0.25 0.28 -0.55 8.53 8.67 2dk3A9 ASN 62 HA -0.06 0.11 0.53 -0.75 4.76 4.59 2dk3A9 ASN 62 HB2 -0.10 0.14 -0.38 -0.04 2.88 2.49 2dk3A9 ASN 62 HB3 -0.45 -0.04 -0.15 -0.04 2.79 2.12 2dk3A9 ASN 62 HD21 -0.48 -0.02 -0.08 -0.04 7.03 6.40 2dk3A9 ASN 62 HD22 -0.36 0.00 -0.01 -0.04 7.74 7.33 2dk3A9 SER 63 H -0.10 0.19 0.10 -0.55 8.46 8.09 2dk3A9 SER 63 HA 0.15 0.17 0.59 -0.75 4.49 4.65 2dk3A9 SER 63 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 2dk3A9 SER 63 HB3 0.43 0.01 -0.15 -0.04 3.93 4.18 2dk3A9 TYR 64 H 0.30 0.59 0.30 -0.55 8.29 8.93 2dk3A9 TYR 64 HA 0.20 0.19 0.94 -0.75 4.56 5.13 2dk3A9 TYR 64 HB2 0.13 -0.00 0.04 -0.04 3.06 3.18 2dk3A9 TYR 64 HB3 0.13 -0.03 -0.03 -0.04 2.98 3.01 2dk3A9 TYR 64 HD2 0.14 0.01 -0.03 -0.04 7.15 7.24 2dk3A9 TYR 64 HE2 -0.14 0.02 -0.05 -0.04 6.85 6.63 2dk3A9 ARG 65 H -0.12 0.19 0.17 -0.55 8.46 8.14 2dk3A9 ARG 65 HA -1.52 0.12 0.61 -0.75 4.34 2.79 2dk3A9 ARG 65 HB2 -0.23 0.03 0.23 -0.04 1.90 1.89 2dk3A9 ARG 65 HB3 -0.41 -0.02 0.12 -0.04 1.80 1.45 2dk3A9 ARG 65 HG2 -1.32 0.03 0.11 -0.04 1.67 0.45 2dk3A9 ARG 65 HG3 -0.45 0.06 0.08 -0.04 1.67 1.31 2dk3A9 ARG 65 HD2 -0.17 -0.10 0.03 -0.04 3.22 2.94 2dk3A9 ARG 65 HD3 0.08 0.05 0.02 -0.04 3.22 3.34 2dk3A9 MET 66 H -0.54 0.38 0.28 -0.55 8.47 8.04 2dk3A9 MET 66 HA -0.02 0.14 1.00 -0.75 4.52 4.89 2dk3A9 MET 66 HB2 -0.06 -0.00 -0.00 -0.04 2.15 2.05 2dk3A9 MET 66 HB3 0.09 -0.00 0.17 -0.04 2.03 2.25 2dk3A9 MET 66 HG2 0.07 -0.01 -0.28 -0.04 2.63 2.36 2dk3A9 MET 66 HG3 0.07 0.02 -0.08 -0.04 2.56 2.53 2dk3A9 MET 66 HE3 0.08 -0.02 -0.12 -0.04 2.10 1.99 2dk3A9 GLY 67 H -0.40 0.14 -0.04 -0.55 8.43 7.59 2dk3A9 GLY 67 HA2 -0.45 0.00 0.24 -0.51 4.01 3.29 2dk3A9 GLY 67 HA3 -0.15 0.23 0.68 -0.51 4.01 4.25 2dk3A9 ALA 68 H -0.38 0.27 0.25 -0.55 8.40 7.98 2dk3A9 ALA 68 HA -0.00 0.19 0.45 -0.75 4.34 4.23 2dk3A9 ALA 68 HB3 -0.14 0.04 0.16 -0.04 1.41 1.42 2dk3A9 GLU 69 H -0.20 -0.04 -0.17 -0.55 8.60 7.64 2dk3A9 GLU 69 HA -0.03 0.29 0.88 -0.75 4.29 4.68 2dk3A9 GLU 69 HB2 -0.06 -0.06 0.06 -0.04 2.09 1.99 2dk3A9 GLU 69 HB3 -0.02 0.06 0.16 -0.04 1.99 2.14 2dk3A9 GLU 69 HG2 0.07 0.11 -0.09 -0.04 2.34 2.38 2dk3A9 GLU 69 HG3 0.10 -0.09 -0.11 -0.04 2.34 2.20 2dk3A9 GLY 70 H -0.18 0.64 -0.46 -0.55 8.43 7.88 2dk3A9 GLY 70 HA2 -0.29 0.01 0.25 -0.51 4.01 3.46 2dk3A9 GLY 70 HA3 -0.15 0.11 0.38 -0.51 4.01 3.84 2dk3A9 LYS 71 H -0.36 -0.11 -0.35 -0.55 8.42 7.04 2dk3A9 LYS 71 HA -0.22 0.21 0.84 -0.75 4.32 4.40 2dk3A9 LYS 71 HB2 -0.17 -0.15 -0.03 -0.04 1.87 1.48 2dk3A9 LYS 71 HB3 -0.10 0.05 -0.08 -0.04 1.79 1.62 2dk3A9 LYS 71 HG2 -0.12 0.21 -0.59 -0.04 1.46 0.92 2dk3A9 LYS 71 HG3 -0.09 -0.02 -0.10 -0.04 1.46 1.21 2dk3A9 LYS 71 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 2dk3A9 LYS 71 HD3 -0.07 0.00 0.05 -0.04 1.68 1.62 2dk3A9 LYS 71 HE2 -0.06 0.12 -0.04 -0.04 2.99 2.96 2dk3A9 LYS 71 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2dk3A9 PHE 72 H -0.06 0.22 0.02 -0.55 8.34 7.97 2dk3A9 PHE 72 HA -0.03 0.09 0.85 -0.75 4.62 4.77 2dk3A9 PHE 72 HB2 0.01 -0.04 0.20 -0.04 3.15 3.28 2dk3A9 PHE 72 HB3 0.01 0.16 0.08 -0.04 3.06 3.27 2dk3A9 PHE 72 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.21 2dk3A9 PHE 72 HE2 -0.01 0.05 -0.08 -0.04 7.38 7.30 2dk3A9 PHE 72 HZ -0.01 -0.07 -0.21 -0.04 7.32 6.99 2dk3A9 ASP 73 H 0.09 0.79 0.33 -0.55 8.40 9.05 2dk3A9 ASP 73 HA 0.21 0.07 0.33 -0.75 4.63 4.48 2dk3A9 ASP 73 HB2 0.20 -0.01 0.04 -0.04 2.71 2.90 2dk3A9 ASP 73 HB3 0.28 -0.05 -0.07 -0.04 2.70 2.82 2dk3A9 LEU 74 H 0.17 0.07 -0.01 -0.55 8.37 8.05 2dk3A9 LEU 74 HA 0.20 0.21 0.79 -0.75 4.35 4.79 2dk3A9 LEU 74 HB2 0.07 -0.02 -0.07 -0.04 1.64 1.58 2dk3A9 LEU 74 HB3 0.01 0.01 -0.00 -0.04 1.64 1.62 2dk3A9 LEU 74 HG 0.14 -0.09 -0.16 -0.04 1.64 1.49 2dk3A9 LEU 74 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 2dk3A9 LEU 74 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.64 2dk3A9 LYS 75 H 0.01 0.36 0.23 -0.55 8.42 8.47 2dk3A9 LYS 75 HA -0.04 0.05 0.53 -0.75 4.32 4.10 2dk3A9 LYS 75 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 2dk3A9 LYS 75 HB3 0.01 -0.00 -0.29 -0.04 1.79 1.47 2dk3A9 LYS 75 HG2 -0.00 0.18 -0.50 -0.04 1.46 1.09 2dk3A9 LYS 75 HG3 -0.04 0.19 -0.40 -0.04 1.46 1.16 2dk3A9 LYS 75 HD2 -0.01 -0.14 -0.09 -0.04 1.69 1.41 2dk3A9 LYS 75 HD3 -0.03 0.17 -0.19 -0.04 1.68 1.59 2dk3A9 LYS 75 HE2 -0.04 0.13 -0.08 -0.04 2.99 2.95 2dk3A9 LYS 75 HE3 -0.05 -0.10 -0.02 -0.04 2.99 2.78 2dk3A9 LEU 76 H -0.10 0.09 0.15 -0.55 8.37 7.96 2dk3A9 LEU 76 HA -0.20 0.18 0.57 -0.75 4.35 4.15 2dk3A9 LEU 76 HB2 -0.11 0.01 0.12 -0.04 1.64 1.62 2dk3A9 LEU 76 HB3 -0.09 0.01 0.15 -0.04 1.64 1.66 2dk3A9 LEU 76 HG -0.15 -0.08 0.13 -0.04 1.64 1.49 2dk3A9 LEU 76 HD13 -0.36 -0.01 0.06 -0.04 0.93 0.58 2dk3A9 LEU 76 HD23 -0.17 0.03 0.05 -0.04 0.89 0.76 2dk3A9 ALA 77 H -0.18 0.32 0.10 -0.55 8.40 8.09 2dk3A9 ALA 77 HA -0.05 0.13 0.33 -0.75 4.34 3.99 2dk3A9 ALA 77 HB3 -0.05 0.03 -0.21 -0.04 1.41 1.14 2dk3A9 PRO 78 HA -0.02 0.05 0.40 -0.51 4.44 4.36 2dk3A9 PRO 78 HB2 -0.01 0.06 0.17 -0.04 2.28 2.45 2dk3A9 PRO 78 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 2dk3A9 PRO 78 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 2dk3A9 PRO 78 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2dk3A9 PRO 78 HD2 -0.02 0.07 0.07 -0.04 3.68 3.76 2dk3A9 PRO 78 HD3 -0.03 0.15 0.12 -0.04 3.65 3.85 2dk3A9 GLY 79 H 0.01 0.19 0.32 -0.55 8.43 8.41 2dk3A9 GLY 79 HA2 -0.00 0.00 0.24 -0.51 4.01 3.74 2dk3A9 GLY 79 HA3 0.01 0.25 0.90 -0.51 4.01 4.65 2dk3A9 TYR 80 H 0.08 0.03 0.15 -0.55 8.29 8.00 2dk3A9 TYR 80 HA -0.04 0.27 0.73 -0.75 4.56 4.78 2dk3A9 TYR 80 HB2 -0.06 -0.03 0.04 -0.04 3.06 2.96 2dk3A9 TYR 80 HB3 -0.10 -0.11 0.21 -0.04 2.98 2.94 2dk3A9 TYR 80 HD2 -0.08 -0.03 0.01 -0.04 7.15 7.01 2dk3A9 TYR 80 HE2 0.06 0.07 0.05 -0.04 6.85 6.99 2dk3A9 SER 81 H 0.03 -0.03 0.13 -0.55 8.46 8.05 2dk3A9 SER 81 HA -0.11 -0.07 0.34 -0.75 4.49 3.90 2dk3A9 SER 81 HB2 -0.06 -0.10 -0.11 -0.04 3.95 3.64 2dk3A9 SER 81 HB3 -0.09 0.21 0.06 -0.04 3.93 4.06 2dk3A9 GLY 82 H -0.09 -0.13 -0.23 -0.55 8.43 7.43 2dk3A9 GLY 82 HA2 0.09 -0.03 0.31 -0.51 4.01 3.88 2dk3A9 GLY 82 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 2dk3A9 PRO 83 HA -0.26 0.10 0.46 -0.51 4.44 4.23 2dk3A9 PRO 83 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.29 2dk3A9 PRO 83 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2dk3A9 PRO 83 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2dk3A9 PRO 83 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 2dk3A9 PRO 83 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 2dk3A9 PRO 83 HD3 0.22 0.07 0.16 -0.04 3.65 4.07 2dk3A9 SER 84 H -0.04 0.12 -0.03 -0.55 8.46 7.96 2dk3A9 SER 84 HA -0.05 0.08 0.42 -0.75 4.49 4.19 2dk3A9 SER 84 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 2dk3A9 SER 84 HB3 -0.03 0.22 -0.06 -0.04 3.93 4.02 2dk3A9 SER 85 H -0.02 0.18 0.11 -0.55 8.46 8.18 2dk3A9 SER 85 HA -0.01 0.12 0.78 -0.75 4.49 4.64 2dk3A9 SER 85 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 2dk3A9 SER 85 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 2dk3A9 GLY 86 H -0.01 0.10 0.06 -0.55 8.43 8.04 2dk3A9 GLY 86 HA2 -0.01 0.26 0.73 -0.51 4.01 4.48 2dk3A9 GLY 86 HA3 -0.01 0.08 0.14 -0.51 4.01 3.71