============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 9.404 10.688 -15.615 -99.200 -91.000 HIS 4 0.900 8.966 2.129 -20.120 -99.200 -91.000 HIS 5 0.900 14.222 3.468 -13.817 -99.200 -91.000 HIS 6 0.900 6.648 -1.593 -15.410 -99.200 -91.000 HIS 7 0.900 14.857 -5.315 -11.924 -99.200 -91.000 HIS 8 0.900 13.581 -4.904 -5.279 -99.200 -91.000 TRP 21 1.040 -11.337 -1.742 -4.718 -99.200 -91.000 TRP6 21 1.020 -12.730 -0.458 -3.313 -99.200 -91.000 TYR 29 0.840 -19.032 10.419 -8.230 -99.200 -91.000 HIS 33 0.900 -10.704 13.402 -14.335 -99.200 -91.000 TRP 41 1.040 -7.044 10.798 -1.286 -99.200 -91.000 TRP6 41 1.020 -8.608 9.208 -0.513 -99.200 -91.000 TYR 52 0.840 -24.114 11.090 -5.208 -99.200 -91.000 TRP 75 1.040 -22.858 17.928 4.958 -99.200 -91.000 TRP6 75 1.020 -23.729 16.358 3.427 -99.200 -91.000 TYR 107 0.840 -12.324 6.900 6.212 -99.200 -91.000 HIS 110 0.900 -12.625 -0.497 9.606 -99.200 -91.000 PHE 111 1.000 -16.243 4.604 3.204 -99.200 -91.000 HIS 112 0.900 -11.196 -3.093 -1.196 -99.200 -91.000 PHE 115 1.000 -17.689 1.214 -0.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk9A3 MET -8 HA -0.22 -0.13 0.19 -0.75 4.52 3.61 2dk9A3 MET -8 HB2 -0.11 -0.03 -0.03 -0.04 2.15 1.93 2dk9A3 MET -8 HB3 -0.08 -0.00 0.05 -0.04 2.03 1.95 2dk9A3 MET -8 HG2 -0.07 0.01 0.14 -0.04 2.63 2.67 2dk9A3 MET -8 HG3 -0.07 -0.01 -0.05 -0.04 2.56 2.38 2dk9A3 MET -8 HE3 -0.03 0.00 0.03 -0.04 2.10 2.06 2dk9A3 GLY -7 H -0.47 0.04 -0.03 -0.55 8.43 7.43 2dk9A3 GLY -7 HA2 -0.17 -0.04 0.30 -0.51 4.01 3.60 2dk9A3 GLY -7 HA3 -0.12 0.23 0.79 -0.51 4.01 4.40 2dk9A3 HIS -6 H -0.13 0.16 0.05 -0.55 8.41 7.95 2dk9A3 HIS -6 HA -0.05 0.24 0.93 -0.75 4.63 5.00 2dk9A3 HIS -6 HB2 -0.01 -0.01 0.20 -0.04 3.26 3.40 2dk9A3 HIS -6 HB3 0.01 0.01 0.08 -0.04 3.20 3.26 2dk9A3 HIS -6 HD2 -0.01 0.18 -0.12 -0.04 6.97 6.98 2dk9A3 HIS -6 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2dk9A3 HIS -5 H -0.03 0.31 -0.10 -0.55 8.41 8.06 2dk9A3 HIS -5 HA -0.02 0.15 0.93 -0.75 4.63 4.94 2dk9A3 HIS -5 HB2 -0.04 -0.02 -0.05 -0.04 3.26 3.11 2dk9A3 HIS -5 HB3 -0.04 0.02 0.05 -0.04 3.20 3.18 2dk9A3 HIS -5 HD2 0.04 0.08 0.09 -0.04 6.97 7.14 2dk9A3 HIS -5 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2dk9A3 HIS -4 H 0.03 0.22 -0.07 -0.55 8.41 8.04 2dk9A3 HIS -4 HA 0.03 0.15 0.68 -0.75 4.63 4.74 2dk9A3 HIS -4 HB2 0.01 -0.03 -0.03 -0.04 3.26 3.17 2dk9A3 HIS -4 HB3 0.02 0.01 0.12 -0.04 3.20 3.31 2dk9A3 HIS -4 HD2 0.03 -0.03 -0.06 -0.04 6.97 6.86 2dk9A3 HIS -4 HE1 0.05 -0.01 0.03 -0.04 7.75 7.77 2dk9A3 HIS -3 H 0.11 0.21 -0.07 -0.55 8.41 8.11 2dk9A3 HIS -3 HA 0.06 0.19 0.81 -0.75 4.63 4.94 2dk9A3 HIS -3 HB2 -0.11 -0.01 0.10 -0.04 3.26 3.21 2dk9A3 HIS -3 HB3 -0.03 0.02 0.19 -0.04 3.20 3.34 2dk9A3 HIS -3 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 2dk9A3 HIS -3 HE1 0.04 0.02 -0.03 -0.04 7.75 7.75 2dk9A3 HIS -2 H 0.17 0.39 -0.27 -0.55 8.41 8.16 2dk9A3 HIS -2 HA 0.09 0.07 0.66 -0.75 4.63 4.70 2dk9A3 HIS -2 HB2 0.07 -0.01 -0.31 -0.04 3.26 2.97 2dk9A3 HIS -2 HB3 0.04 0.02 -0.02 -0.04 3.20 3.20 2dk9A3 HIS -2 HD2 0.02 0.01 -0.03 -0.04 6.97 6.91 2dk9A3 HIS -2 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2dk9A3 HIS -1 H 0.37 0.14 0.05 -0.55 8.41 8.42 2dk9A3 HIS -1 HA 0.02 -0.01 0.38 -0.75 4.63 4.26 2dk9A3 HIS -1 HB2 -0.23 -0.02 -0.25 -0.04 3.26 2.73 2dk9A3 HIS -1 HB3 -0.08 0.12 0.30 -0.04 3.20 3.50 2dk9A3 HIS -1 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.86 2dk9A3 HIS -1 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 2dk9A3 MET 0 H -0.05 0.20 0.03 -0.55 8.47 8.11 2dk9A3 MET 0 HA -0.05 0.11 0.89 -0.75 4.52 4.73 2dk9A3 MET 0 HB2 0.06 0.01 -0.20 -0.04 2.15 1.99 2dk9A3 MET 0 HB3 0.02 0.05 0.08 -0.04 2.03 2.14 2dk9A3 MET 0 HG2 0.01 -0.23 -0.10 -0.04 2.63 2.26 2dk9A3 MET 0 HG3 0.02 0.11 -0.06 -0.04 2.56 2.60 2dk9A3 MET 0 HE3 0.12 0.01 -0.07 -0.04 2.10 2.12 2dk9A3 GLY 1 H -0.10 0.07 0.07 -0.55 8.43 7.93 2dk9A3 GLY 1 HA2 -0.07 0.32 0.93 -0.51 4.01 4.68 2dk9A3 GLY 1 HA3 -0.12 0.09 0.30 -0.51 4.01 3.77 2dk9A3 SER 2 H -0.06 0.16 0.17 -0.55 8.46 8.19 2dk9A3 SER 2 HA -0.02 0.18 0.47 -0.75 4.49 4.36 2dk9A3 SER 2 HB2 -0.02 -0.04 0.22 -0.04 3.95 4.07 2dk9A3 SER 2 HB3 -0.02 0.07 0.03 -0.04 3.93 3.98 2dk9A3 ALA 3 H -0.02 0.13 0.05 -0.55 8.40 8.02 2dk9A3 ALA 3 HA 0.00 0.09 0.43 -0.75 4.34 4.11 2dk9A3 ALA 3 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2dk9A3 GLY 4 H -0.01 -0.05 -0.67 -0.55 8.43 7.16 2dk9A3 GLY 4 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 2dk9A3 GLY 4 HA3 0.01 0.14 0.06 -0.51 4.01 3.71 2dk9A3 THR 5 H 0.00 0.34 -0.52 -0.55 8.28 7.55 2dk9A3 THR 5 HA 0.02 0.14 0.61 -0.75 4.39 4.40 2dk9A3 THR 5 HB -0.00 0.03 0.15 -0.04 4.32 4.46 2dk9A3 THR 5 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 2dk9A3 GLN 6 H 0.01 0.31 0.04 -0.55 8.47 8.29 2dk9A3 GLN 6 HA 0.03 0.06 0.42 -0.75 4.36 4.12 2dk9A3 GLN 6 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 2dk9A3 GLN 6 HB3 0.03 -0.00 -0.03 -0.04 2.02 1.98 2dk9A3 GLN 6 HG2 0.01 -0.00 0.05 -0.04 2.40 2.41 2dk9A3 GLN 6 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 2dk9A3 GLN 6 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2dk9A3 GLN 6 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 2dk9A3 GLU 7 H 0.04 0.57 -0.28 -0.55 8.60 8.38 2dk9A3 GLU 7 HA 0.06 0.02 0.38 -0.75 4.29 4.00 2dk9A3 GLU 7 HB2 0.04 0.21 0.06 -0.04 2.09 2.36 2dk9A3 GLU 7 HB3 0.06 0.07 -0.04 -0.04 1.99 2.03 2dk9A3 GLU 7 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 2dk9A3 GLU 7 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.29 2dk9A3 GLU 8 H 0.06 0.32 -0.28 -0.55 8.60 8.15 2dk9A3 GLU 8 HA 0.10 0.05 0.41 -0.75 4.29 4.10 2dk9A3 GLU 8 HB2 0.09 -0.01 0.06 -0.04 2.09 2.19 2dk9A3 GLU 8 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 2dk9A3 GLU 8 HG2 0.05 0.08 0.26 -0.04 2.34 2.68 2dk9A3 GLU 8 HG3 0.06 0.02 -0.02 -0.04 2.34 2.36 2dk9A3 LEU 9 H 0.08 0.32 -0.40 -0.55 8.37 7.83 2dk9A3 LEU 9 HA 0.12 0.08 0.40 -0.75 4.35 4.20 2dk9A3 LEU 9 HB2 0.07 0.08 0.17 -0.04 1.64 1.92 2dk9A3 LEU 9 HB3 0.11 -0.04 -0.07 -0.04 1.64 1.60 2dk9A3 LEU 9 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 2dk9A3 LEU 9 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 2dk9A3 LEU 9 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2dk9A3 LEU 10 H 0.12 0.52 -0.13 -0.55 8.37 8.34 2dk9A3 LEU 10 HA 0.20 -0.02 0.34 -0.75 4.35 4.11 2dk9A3 LEU 10 HB2 0.12 0.10 0.07 -0.04 1.64 1.89 2dk9A3 LEU 10 HB3 0.10 0.11 -0.06 -0.04 1.64 1.75 2dk9A3 LEU 10 HG 0.11 0.03 -0.17 -0.04 1.64 1.57 2dk9A3 LEU 10 HD13 0.27 -0.01 -0.26 -0.04 0.93 0.89 2dk9A3 LEU 10 HD23 0.10 -0.03 -0.39 -0.04 0.89 0.52 2dk9A3 ARG 11 H 0.13 0.38 -0.38 -0.55 8.46 8.03 2dk9A3 ARG 11 HA 0.08 0.03 0.36 -0.75 4.34 4.06 2dk9A3 ARG 11 HB2 0.13 0.13 0.16 -0.04 1.90 2.28 2dk9A3 ARG 11 HB3 0.10 -0.00 -0.03 -0.04 1.80 1.83 2dk9A3 ARG 11 HG2 0.07 -0.05 0.01 -0.04 1.67 1.67 2dk9A3 ARG 11 HG3 0.08 -0.01 -0.05 -0.04 1.67 1.65 2dk9A3 ARG 11 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 2dk9A3 ARG 11 HD3 0.07 0.02 -0.02 -0.04 3.22 3.25 2dk9A3 TRP 12 H 0.29 0.43 -0.24 -0.55 7.97 7.90 2dk9A3 TRP 12 HA 0.00 0.07 0.45 -0.75 4.62 4.39 2dk9A3 TRP 12 HB2 0.00 0.06 0.12 -0.04 3.23 3.37 2dk9A3 TRP 12 HB3 -0.06 0.05 0.12 -0.04 3.23 3.29 2dk9A3 TRP 12 HD1 0.04 -0.01 -0.00 -0.04 7.22 7.20 2dk9A3 TRP 12 HE1 0.13 0.04 -0.03 -0.04 10.20 10.30 2dk9A3 TRP 12 HE3 -0.13 -0.01 -0.34 -0.04 7.59 7.06 2dk9A3 TRP 12 HZ2 0.20 0.09 -0.07 -0.04 7.44 7.63 2dk9A3 TRP 12 HZ3 -0.15 -0.03 -0.11 -0.04 7.13 6.80 2dk9A3 TRP 12 HH2 0.08 0.06 -0.07 -0.04 7.19 7.23 2dk9A3 CYS 13 H 0.34 0.49 -0.09 -0.55 8.50 8.69 2dk9A3 CYS 13 HA 0.22 0.06 0.38 -0.75 4.58 4.48 2dk9A3 CYS 13 HB2 0.32 0.09 0.08 -0.04 2.97 3.43 2dk9A3 CYS 13 HB3 0.14 0.02 0.02 -0.04 2.97 3.11 2dk9A3 GLN 14 H 0.06 0.70 -0.16 -0.55 8.47 8.51 2dk9A3 GLN 14 HA -0.05 -0.09 0.38 -0.75 4.36 3.85 2dk9A3 GLN 14 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 2dk9A3 GLN 14 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2dk9A3 GLN 14 HG2 -0.00 -0.16 0.04 -0.04 2.40 2.23 2dk9A3 GLN 14 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.33 2dk9A3 GLN 14 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.84 2dk9A3 GLN 14 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.55 2dk9A3 GLU 15 H -0.08 0.35 -0.42 -0.55 8.60 7.90 2dk9A3 GLU 15 HA -0.08 0.01 0.44 -0.75 4.29 3.91 2dk9A3 GLU 15 HB2 -0.11 0.08 0.16 -0.04 2.09 2.18 2dk9A3 GLU 15 HB3 -0.36 0.12 0.18 -0.04 1.99 1.89 2dk9A3 GLU 15 HG2 -0.16 0.03 -0.09 -0.04 2.34 2.08 2dk9A3 GLU 15 HG3 -0.08 -0.06 0.03 -0.04 2.34 2.19 2dk9A3 GLN 16 H -0.35 0.47 -0.09 -0.55 8.47 7.95 2dk9A3 GLN 16 HA -0.19 0.09 0.46 -0.75 4.36 3.95 2dk9A3 GLN 16 HB2 -0.28 0.03 0.13 -0.04 2.15 1.99 2dk9A3 GLN 16 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.92 2dk9A3 GLN 16 HG2 -1.39 0.06 0.05 -0.04 2.40 1.08 2dk9A3 GLN 16 HG3 -1.52 -0.07 -0.02 -0.04 2.39 0.74 2dk9A3 GLN 16 HE21 -0.37 -0.04 -0.12 -0.04 6.97 6.41 2dk9A3 GLN 16 HE22 -0.15 0.01 -0.01 -0.04 7.69 7.50 2dk9A3 THR 17 H -0.08 0.44 -0.28 -0.55 8.28 7.82 2dk9A3 THR 17 HA 0.14 0.10 0.50 -0.75 4.39 4.37 2dk9A3 THR 17 HB -0.11 0.01 0.05 -0.04 4.32 4.22 2dk9A3 THR 17 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.02 2dk9A3 ALA 18 H -0.00 0.27 -0.81 -0.55 8.40 7.32 2dk9A3 ALA 18 HA 0.05 -0.02 0.61 -0.75 4.34 4.23 2dk9A3 ALA 18 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2dk9A3 GLY 19 H 0.03 0.17 0.14 -0.55 8.43 8.22 2dk9A3 GLY 19 HA2 -0.06 -0.03 0.32 -0.51 4.01 3.74 2dk9A3 GLY 19 HA3 -0.15 0.26 0.82 -0.51 4.01 4.43 2dk9A3 TYR 20 H 0.15 0.25 -0.10 -0.55 8.29 8.04 2dk9A3 TYR 20 HA -0.05 0.13 0.48 -0.75 4.56 4.37 2dk9A3 TYR 20 HB2 -0.10 -0.03 0.09 -0.04 3.06 2.98 2dk9A3 TYR 20 HB3 -0.10 -0.00 -0.02 -0.04 2.98 2.82 2dk9A3 TYR 20 HD2 -0.09 0.13 -0.07 -0.04 7.15 7.08 2dk9A3 TYR 20 HE2 -0.07 0.05 -0.08 -0.04 6.85 6.71 2dk9A3 PRO 21 HA -0.01 0.07 0.49 -0.51 4.44 4.48 2dk9A3 PRO 21 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2dk9A3 PRO 21 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2dk9A3 PRO 21 HG2 -0.01 -0.00 0.18 -0.04 2.03 2.16 2dk9A3 PRO 21 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2dk9A3 PRO 21 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 2dk9A3 PRO 21 HD3 -0.02 0.25 0.26 -0.04 3.65 4.09 2dk9A3 GLY 22 H -0.13 0.27 0.17 -0.55 8.43 8.19 2dk9A3 GLY 22 HA2 -0.14 -0.01 0.31 -0.51 4.01 3.66 2dk9A3 GLY 22 HA3 -0.12 0.21 0.81 -0.51 4.01 4.40 2dk9A3 VAL 23 H -0.20 0.22 -0.50 -0.55 8.24 7.22 2dk9A3 VAL 23 HA -0.26 -0.01 0.51 -0.75 4.13 3.62 2dk9A3 VAL 23 HB -0.06 0.14 0.12 -0.04 2.12 2.27 2dk9A3 VAL 23 HG13 -0.22 -0.03 -0.11 -0.04 0.97 0.57 2dk9A3 VAL 23 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.59 2dk9A3 HIS 24 H -0.16 0.13 0.06 -0.55 8.41 7.89 2dk9A3 HIS 24 HA -0.04 0.26 0.77 -0.75 4.63 4.88 2dk9A3 HIS 24 HB2 -0.03 -0.05 0.14 -0.04 3.26 3.27 2dk9A3 HIS 24 HB3 -0.02 0.01 0.03 -0.04 3.20 3.18 2dk9A3 HIS 24 HD2 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2dk9A3 HIS 24 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 2dk9A3 VAL 25 H -0.06 0.29 -0.13 -0.55 8.24 7.79 2dk9A3 VAL 25 HA -0.14 -0.12 0.54 -0.75 4.13 3.66 2dk9A3 VAL 25 HB -0.14 0.12 0.08 -0.04 2.12 2.15 2dk9A3 VAL 25 HG13 -0.36 -0.04 -0.11 -0.04 0.97 0.42 2dk9A3 VAL 25 HG23 -0.30 0.01 -0.06 -0.04 0.95 0.56 2dk9A3 SER 26 H -0.01 0.03 0.33 -0.55 8.46 8.25 2dk9A3 SER 26 HA 0.04 0.18 0.55 -0.75 4.49 4.50 2dk9A3 SER 26 HB2 0.03 0.03 -0.04 -0.04 3.95 3.92 2dk9A3 SER 26 HB3 0.03 -0.03 0.15 -0.04 3.93 4.05 2dk9A3 ASP 27 H 0.04 0.08 0.22 -0.55 8.40 8.20 2dk9A3 ASP 27 HA 0.09 0.29 0.87 -0.75 4.63 5.13 2dk9A3 ASP 27 HB2 0.08 -0.30 0.16 -0.04 2.71 2.60 2dk9A3 ASP 27 HB3 0.09 -0.03 0.14 -0.04 2.70 2.86 2dk9A3 LEU 28 H 0.12 0.26 0.10 -0.55 8.37 8.31 2dk9A3 LEU 28 HA 0.35 0.19 0.68 -0.75 4.35 4.81 2dk9A3 LEU 28 HB2 0.07 0.01 0.12 -0.04 1.64 1.81 2dk9A3 LEU 28 HB3 0.01 0.05 0.23 -0.04 1.64 1.89 2dk9A3 LEU 28 HG 0.06 0.02 0.01 -0.04 1.64 1.69 2dk9A3 LEU 28 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.92 2dk9A3 LEU 28 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.84 2dk9A3 SER 29 H 0.29 -0.06 -0.70 -0.55 8.46 7.43 2dk9A3 SER 29 HA 0.09 0.17 0.55 -0.75 4.49 4.55 2dk9A3 SER 29 HB2 0.07 -0.15 -0.10 -0.04 3.95 3.74 2dk9A3 SER 29 HB3 0.06 0.09 -0.01 -0.04 3.93 4.03 2dk9A3 SER 30 H 0.10 0.17 0.10 -0.55 8.46 8.28 2dk9A3 SER 30 HA 0.06 0.21 0.47 -0.75 4.49 4.47 2dk9A3 SER 30 HB2 0.05 0.02 0.17 -0.04 3.95 4.15 2dk9A3 SER 30 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 2dk9A3 SER 31 H 0.09 0.01 -0.07 -0.55 8.46 7.95 2dk9A3 SER 31 HA -0.11 0.15 0.37 -0.75 4.49 4.15 2dk9A3 SER 31 HB2 -0.20 0.31 0.13 -0.04 3.95 4.15 2dk9A3 SER 31 HB3 -0.35 0.01 0.15 -0.04 3.93 3.70 2dk9A3 TRP 32 H 0.31 0.20 -0.78 -0.55 7.97 7.15 2dk9A3 TRP 32 HA -0.06 -0.09 0.82 -0.75 4.62 4.54 2dk9A3 TRP 32 HB2 -0.04 0.28 -0.03 -0.04 3.23 3.40 2dk9A3 TRP 32 HB3 -0.07 -0.06 0.06 -0.04 3.23 3.12 2dk9A3 TRP 32 HD1 -0.02 -0.16 -0.19 -0.04 7.22 6.80 2dk9A3 TRP 32 HE1 -0.01 0.10 0.02 -0.04 10.20 10.27 2dk9A3 TRP 32 HE3 -0.13 -0.04 -0.04 -0.04 7.59 7.34 2dk9A3 TRP 32 HZ2 0.01 0.05 -0.11 -0.04 7.44 7.34 2dk9A3 TRP 32 HZ3 -0.18 0.04 -0.14 -0.04 7.13 6.81 2dk9A3 TRP 32 HH2 -0.03 0.10 -0.11 -0.04 7.19 7.11 2dk9A3 ALA 33 H 0.10 0.45 -0.15 -0.55 8.40 8.25 2dk9A3 ALA 33 HA 0.07 0.12 0.46 -0.75 4.34 4.23 2dk9A3 ALA 33 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 2dk9A3 ASP 34 H -0.01 0.14 -0.17 -0.55 8.40 7.81 2dk9A3 ASP 34 HA -0.01 0.08 0.74 -0.75 4.63 4.68 2dk9A3 ASP 34 HB2 -0.05 0.23 0.09 -0.04 2.71 2.93 2dk9A3 ASP 34 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 2dk9A3 GLY 35 H 0.00 0.04 -0.54 -0.55 8.43 7.39 2dk9A3 GLY 35 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 2dk9A3 GLY 35 HA3 0.01 0.16 0.48 -0.51 4.01 4.15 2dk9A3 LEU 36 H -0.17 0.15 0.02 -0.55 8.37 7.83 2dk9A3 LEU 36 HA -0.22 0.17 0.45 -0.75 4.35 4.00 2dk9A3 LEU 36 HB2 -0.21 0.04 0.14 -0.04 1.64 1.56 2dk9A3 LEU 36 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.28 2dk9A3 LEU 36 HG -0.20 -0.01 -0.04 -0.04 1.64 1.35 2dk9A3 LEU 36 HD13 -0.30 0.02 -0.03 -0.04 0.93 0.58 2dk9A3 LEU 36 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 2dk9A3 ALA 37 H -0.52 0.17 0.00 -0.55 8.40 7.50 2dk9A3 ALA 37 HA -0.45 0.18 0.36 -0.75 4.34 3.67 2dk9A3 ALA 37 HB3 -1.62 0.01 -0.03 -0.04 1.41 -0.28 2dk9A3 LEU 38 H -0.22 0.00 -0.30 -0.55 8.37 7.31 2dk9A3 LEU 38 HA -0.12 0.13 0.38 -0.75 4.35 3.99 2dk9A3 LEU 38 HB2 -0.01 0.08 -0.03 -0.04 1.64 1.64 2dk9A3 LEU 38 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.55 2dk9A3 LEU 38 HG 0.40 -0.12 -0.04 -0.04 1.64 1.83 2dk9A3 LEU 38 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 2dk9A3 LEU 38 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.61 2dk9A3 CYS 39 H -0.10 0.30 -0.31 -0.55 8.50 7.84 2dk9A3 CYS 39 HA 0.07 0.03 0.41 -0.75 4.58 4.34 2dk9A3 CYS 39 HB2 -0.13 0.12 0.22 -0.04 2.97 3.14 2dk9A3 CYS 39 HB3 -0.09 -0.07 -0.05 -0.04 2.97 2.72 2dk9A3 ALA 40 H -0.23 0.64 -0.14 -0.55 8.40 8.13 2dk9A3 ALA 40 HA -0.35 -0.01 0.32 -0.75 4.34 3.55 2dk9A3 ALA 40 HB3 -0.41 0.04 0.08 -0.04 1.41 1.08 2dk9A3 LEU 41 H -0.00 0.31 -0.41 -0.55 8.37 7.73 2dk9A3 LEU 41 HA 0.34 0.11 0.31 -0.75 4.35 4.35 2dk9A3 LEU 41 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 2dk9A3 LEU 41 HB3 0.37 -0.01 -0.04 -0.04 1.64 1.92 2dk9A3 LEU 41 HG 0.01 0.11 0.06 -0.04 1.64 1.77 2dk9A3 LEU 41 HD13 -0.10 -0.09 -0.11 -0.04 0.93 0.59 2dk9A3 LEU 41 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2dk9A3 VAL 42 H 0.23 0.42 -0.15 -0.55 8.24 8.19 2dk9A3 VAL 42 HA 0.46 0.05 0.39 -0.75 4.13 4.27 2dk9A3 VAL 42 HB 0.26 0.01 0.13 -0.04 2.12 2.48 2dk9A3 VAL 42 HG13 0.23 0.01 -0.07 -0.04 0.97 1.10 2dk9A3 VAL 42 HG23 0.32 -0.04 0.04 -0.04 0.95 1.24 2dk9A3 TYR 43 H 0.32 0.64 -0.11 -0.55 8.29 8.59 2dk9A3 TYR 43 HA 0.15 0.06 0.08 -0.75 4.56 4.10 2dk9A3 TYR 43 HB2 0.14 -0.06 0.03 -0.04 3.06 3.14 2dk9A3 TYR 43 HB3 0.27 0.11 0.00 -0.04 2.98 3.32 2dk9A3 TYR 43 HD2 0.23 -0.00 -0.14 -0.04 7.15 7.19 2dk9A3 TYR 43 HE2 0.06 0.14 0.02 -0.04 6.85 7.03 2dk9A3 ARG 44 H 0.32 0.48 -0.41 -0.55 8.46 8.30 2dk9A3 ARG 44 HA 0.08 -0.02 0.38 -0.75 4.34 4.02 2dk9A3 ARG 44 HB2 0.26 0.16 0.14 -0.04 1.90 2.42 2dk9A3 ARG 44 HB3 0.18 0.06 0.10 -0.04 1.80 2.09 2dk9A3 ARG 44 HG2 0.06 0.03 0.05 -0.04 1.67 1.78 2dk9A3 ARG 44 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 2dk9A3 ARG 44 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 2dk9A3 ARG 44 HD3 0.08 0.05 0.04 -0.04 3.22 3.35 2dk9A3 LEU 45 H 0.12 0.35 -0.24 -0.55 8.37 8.06 2dk9A3 LEU 45 HA -0.12 0.07 0.63 -0.75 4.35 4.18 2dk9A3 LEU 45 HB2 0.09 0.06 0.16 -0.04 1.64 1.90 2dk9A3 LEU 45 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.46 2dk9A3 LEU 45 HG -0.80 -0.06 -0.01 -0.04 1.64 0.73 2dk9A3 LEU 45 HD13 -0.38 -0.00 0.03 -0.04 0.93 0.54 2dk9A3 LEU 45 HD23 -0.62 0.05 -0.09 -0.04 0.89 0.19 2dk9A3 GLN 46 H 0.04 0.74 -0.10 -0.55 8.47 8.61 2dk9A3 GLN 46 HA -0.05 0.13 0.78 -0.75 4.36 4.47 2dk9A3 GLN 46 HB2 0.06 0.03 0.04 -0.04 2.15 2.23 2dk9A3 GLN 46 HB3 0.02 -0.14 0.06 -0.04 2.02 1.91 2dk9A3 GLN 46 HG2 -0.01 0.23 -0.47 -0.04 2.40 2.10 2dk9A3 GLN 46 HG3 0.02 -0.03 -0.16 -0.04 2.39 2.17 2dk9A3 GLN 46 HE21 -0.03 0.06 0.11 -0.04 6.97 7.07 2dk9A3 GLN 46 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.59 2dk9A3 PRO 47 HA -0.96 -0.03 0.54 -0.51 4.44 3.49 2dk9A3 PRO 47 HB2 -0.64 -0.08 0.00 -0.04 2.28 1.52 2dk9A3 PRO 47 HB3 -1.13 0.13 0.10 -0.04 2.02 1.08 2dk9A3 PRO 47 HG2 -0.20 -0.10 0.05 -0.04 2.03 1.74 2dk9A3 PRO 47 HG3 -0.22 0.08 0.05 -0.04 2.03 1.89 2dk9A3 PRO 47 HD2 -0.12 0.05 -0.01 -0.04 3.68 3.55 2dk9A3 PRO 47 HD3 -0.15 0.33 -0.38 -0.04 3.65 3.40 2dk9A3 GLY 48 H -0.11 0.20 -0.14 -0.55 8.43 7.83 2dk9A3 GLY 48 HA2 -0.01 0.12 0.54 -0.51 4.01 4.15 2dk9A3 GLY 48 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2dk9A3 LEU 49 H 0.01 0.22 -0.64 -0.55 8.37 7.41 2dk9A3 LEU 49 HA 0.08 0.18 0.82 -0.75 4.35 4.67 2dk9A3 LEU 49 HB2 0.03 0.07 0.01 -0.04 1.64 1.71 2dk9A3 LEU 49 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 2dk9A3 LEU 49 HG 0.01 -0.12 -0.33 -0.04 1.64 1.16 2dk9A3 LEU 49 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2dk9A3 LEU 49 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2dk9A3 LEU 50 H 0.17 0.36 -0.21 -0.55 8.37 8.14 2dk9A3 LEU 50 HA 0.46 0.08 0.66 -0.75 4.35 4.80 2dk9A3 LEU 50 HB2 0.26 0.34 -0.13 -0.04 1.64 2.06 2dk9A3 LEU 50 HB3 0.51 -0.09 -0.04 -0.04 1.64 1.98 2dk9A3 LEU 50 HG 0.48 -0.10 0.11 -0.04 1.64 2.08 2dk9A3 LEU 50 HD13 0.11 0.10 -0.13 -0.04 0.93 0.98 2dk9A3 LEU 50 HD23 0.33 -0.03 -0.03 -0.04 0.89 1.12 2dk9A3 GLU 51 H 0.50 0.11 0.05 -0.55 8.60 8.71 2dk9A3 GLU 51 HA 0.12 0.22 0.71 -0.75 4.29 4.58 2dk9A3 GLU 51 HB2 -0.24 -0.04 0.10 -0.04 2.09 1.87 2dk9A3 GLU 51 HB3 -0.06 -0.04 0.18 -0.04 1.99 2.03 2dk9A3 GLU 51 HG2 0.14 0.21 -0.16 -0.04 2.34 2.49 2dk9A3 GLU 51 HG3 0.26 -0.09 -0.68 -0.04 2.34 1.78 2dk9A3 PRO 52 HA -0.08 0.04 0.37 -0.51 4.44 4.26 2dk9A3 PRO 52 HB2 -0.12 0.05 -0.10 -0.04 2.28 2.07 2dk9A3 PRO 52 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 2dk9A3 PRO 52 HG2 -0.28 0.08 -0.07 -0.04 2.03 1.72 2dk9A3 PRO 52 HG3 0.17 0.18 -0.00 -0.04 2.03 2.34 2dk9A3 PRO 52 HD2 0.21 0.28 -0.15 -0.04 3.68 3.99 2dk9A3 PRO 52 HD3 0.36 0.06 0.10 -0.04 3.65 4.13 2dk9A3 SER 53 H -0.21 0.15 -0.55 -0.55 8.46 7.30 2dk9A3 SER 53 HA -0.16 0.09 0.31 -0.75 4.49 3.98 2dk9A3 SER 53 HB2 -0.20 0.03 0.04 -0.04 3.95 3.79 2dk9A3 SER 53 HB3 -0.11 0.04 -0.06 -0.04 3.93 3.76 2dk9A3 GLU 54 H -0.16 0.34 -0.22 -0.55 8.60 8.01 2dk9A3 GLU 54 HA -0.11 0.12 0.51 -0.75 4.29 4.06 2dk9A3 GLU 54 HB2 -0.19 0.11 0.16 -0.04 2.09 2.13 2dk9A3 GLU 54 HB3 -0.21 -0.01 -0.02 -0.04 1.99 1.71 2dk9A3 GLU 54 HG2 -0.11 -0.01 0.02 -0.04 2.34 2.20 2dk9A3 GLU 54 HG3 -0.09 0.01 0.02 -0.04 2.34 2.24 2dk9A3 LEU 55 H -0.23 0.23 -0.07 -0.55 8.37 7.75 2dk9A3 LEU 55 HA -0.14 -0.02 0.44 -0.75 4.35 3.88 2dk9A3 LEU 55 HB2 -0.12 0.08 0.08 -0.04 1.64 1.64 2dk9A3 LEU 55 HB3 -0.09 -0.06 0.10 -0.04 1.64 1.55 2dk9A3 LEU 55 HG -0.44 -0.03 -0.01 -0.04 1.64 1.12 2dk9A3 LEU 55 HD13 -0.76 0.02 -0.10 -0.04 0.93 0.05 2dk9A3 LEU 55 HD23 -0.33 -0.02 -0.24 -0.04 0.89 0.27 2dk9A3 GLN 56 H -0.12 0.28 -0.76 -0.55 8.47 7.33 2dk9A3 GLN 56 HA -0.10 0.03 0.32 -0.75 4.36 3.85 2dk9A3 GLN 56 HB2 -0.11 0.32 0.11 -0.04 2.15 2.42 2dk9A3 GLN 56 HB3 -0.11 -0.04 -0.09 -0.04 2.02 1.74 2dk9A3 GLN 56 HG2 -0.16 -0.11 -0.07 -0.04 2.40 2.02 2dk9A3 GLN 56 HG3 -0.17 0.11 -0.21 -0.04 2.39 2.09 2dk9A3 GLN 56 HE21 -0.12 0.02 -0.08 -0.04 6.97 6.75 2dk9A3 GLN 56 HE22 -0.24 -0.08 -0.25 -0.04 7.69 7.09 2dk9A3 GLY 57 H -0.08 0.28 -0.25 -0.55 8.43 7.84 2dk9A3 GLY 57 HA2 -0.05 0.17 0.84 -0.51 4.01 4.46 2dk9A3 GLY 57 HA3 -0.05 0.03 0.25 -0.51 4.01 3.72 2dk9A3 LEU 58 H -0.08 0.15 -0.02 -0.55 8.37 7.88 2dk9A3 LEU 58 HA -0.05 0.11 0.55 -0.75 4.35 4.20 2dk9A3 LEU 58 HB2 -0.10 0.13 0.09 -0.04 1.64 1.72 2dk9A3 LEU 58 HB3 -0.08 -0.07 -0.07 -0.04 1.64 1.38 2dk9A3 LEU 58 HG -0.06 0.01 0.06 -0.04 1.64 1.60 2dk9A3 LEU 58 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.74 2dk9A3 LEU 58 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 2dk9A3 GLY 59 H -0.05 0.32 -0.20 -0.55 8.43 7.96 2dk9A3 GLY 59 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 2dk9A3 GLY 59 HA3 -0.02 0.01 0.41 -0.51 4.01 3.90 2dk9A3 ALA 60 H -0.01 0.18 0.15 -0.55 8.40 8.17 2dk9A3 ALA 60 HA -0.00 0.31 0.60 -0.75 4.34 4.50 2dk9A3 ALA 60 HB3 0.01 0.03 0.20 -0.04 1.41 1.61 2dk9A3 LEU 61 H 0.01 0.15 0.07 -0.55 8.37 8.06 2dk9A3 LEU 61 HA 0.03 0.04 0.39 -0.75 4.35 4.05 2dk9A3 LEU 61 HB2 0.02 0.02 0.07 -0.04 1.64 1.72 2dk9A3 LEU 61 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 2dk9A3 LEU 61 HG 0.01 -0.00 0.08 -0.04 1.64 1.69 2dk9A3 LEU 61 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2dk9A3 LEU 61 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2dk9A3 GLU 62 H 0.02 0.07 -0.38 -0.55 8.60 7.77 2dk9A3 GLU 62 HA 0.09 0.07 0.38 -0.75 4.29 4.06 2dk9A3 GLU 62 HB2 -0.00 0.00 -0.04 -0.04 2.09 2.01 2dk9A3 GLU 62 HB3 -0.01 0.06 -0.10 -0.04 1.99 1.89 2dk9A3 GLU 62 HG2 0.04 0.00 -0.01 -0.04 2.34 2.34 2dk9A3 GLU 62 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.25 2dk9A3 ALA 63 H 0.02 0.46 -0.23 -0.55 8.40 8.10 2dk9A3 ALA 63 HA 0.08 -0.05 0.44 -0.75 4.34 4.07 2dk9A3 ALA 63 HB3 -0.01 0.16 0.15 -0.04 1.41 1.67 2dk9A3 THR 64 H 0.06 0.66 -0.12 -0.55 8.28 8.33 2dk9A3 THR 64 HA 0.06 0.04 0.45 -0.75 4.39 4.19 2dk9A3 THR 64 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 2dk9A3 THR 64 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.12 2dk9A3 ALA 65 H 0.09 0.71 0.00 -0.55 8.40 8.66 2dk9A3 ALA 65 HA 0.07 -0.00 0.47 -0.75 4.34 4.12 2dk9A3 ALA 65 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 2dk9A3 TRP 66 H 0.27 0.64 -0.12 -0.55 7.97 8.21 2dk9A3 TRP 66 HA 0.03 0.03 0.47 -0.75 4.62 4.40 2dk9A3 TRP 66 HB2 0.02 0.06 0.16 -0.04 3.23 3.43 2dk9A3 TRP 66 HB3 0.02 -0.01 0.14 -0.04 3.23 3.33 2dk9A3 TRP 66 HD1 0.02 -0.01 0.01 -0.04 7.22 7.19 2dk9A3 TRP 66 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 2dk9A3 TRP 66 HE3 0.04 0.06 -0.28 -0.04 7.59 7.36 2dk9A3 TRP 66 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.43 2dk9A3 TRP 66 HZ3 0.07 -0.13 -0.01 -0.04 7.13 7.02 2dk9A3 TRP 66 HH2 0.06 0.04 -0.05 -0.04 7.19 7.20 2dk9A3 ALA 67 H 0.34 0.60 -0.10 -0.55 8.40 8.69 2dk9A3 ALA 67 HA 0.24 0.02 0.45 -0.75 4.34 4.29 2dk9A3 ALA 67 HB3 0.20 0.01 0.11 -0.04 1.41 1.69 2dk9A3 LEU 68 H 0.10 0.55 -0.24 -0.55 8.37 8.23 2dk9A3 LEU 68 HA 0.15 0.02 0.44 -0.75 4.35 4.19 2dk9A3 LEU 68 HB2 0.07 0.12 0.26 -0.04 1.64 2.04 2dk9A3 LEU 68 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 2dk9A3 LEU 68 HG 0.04 0.01 0.06 -0.04 1.64 1.71 2dk9A3 LEU 68 HD13 0.01 -0.06 -0.12 -0.04 0.93 0.73 2dk9A3 LEU 68 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 2dk9A3 LYS 69 H -0.02 0.52 -0.14 -0.55 8.42 8.23 2dk9A3 LYS 69 HA -0.03 0.03 0.45 -0.75 4.32 4.02 2dk9A3 LYS 69 HB2 -0.07 0.24 0.24 -0.04 1.87 2.24 2dk9A3 LYS 69 HB3 -0.23 0.03 0.08 -0.04 1.79 1.64 2dk9A3 LYS 69 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.42 2dk9A3 LYS 69 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 2dk9A3 LYS 69 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 2dk9A3 LYS 69 HD3 -0.13 0.02 -0.02 -0.04 1.68 1.51 2dk9A3 LYS 69 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 2dk9A3 LYS 69 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dk9A3 VAL 70 H -0.30 0.54 -0.08 -0.55 8.24 7.85 2dk9A3 VAL 70 HA -0.23 0.05 0.49 -0.75 4.13 3.68 2dk9A3 VAL 70 HB -0.36 0.02 0.14 -0.04 2.12 1.87 2dk9A3 VAL 70 HG13 -0.21 0.01 0.03 -0.04 0.97 0.76 2dk9A3 VAL 70 HG23 -1.46 -0.03 0.08 -0.04 0.95 -0.50 2dk9A3 ALA 71 H -0.00 0.60 -0.15 -0.55 8.40 8.30 2dk9A3 ALA 71 HA 0.12 0.03 0.41 -0.75 4.34 4.15 2dk9A3 ALA 71 HB3 0.29 0.02 0.14 -0.04 1.41 1.82 2dk9A3 GLU 72 H 0.05 0.53 -0.19 -0.55 8.60 8.44 2dk9A3 GLU 72 HA 0.02 -0.20 0.57 -0.75 4.29 3.92 2dk9A3 GLU 72 HB2 0.00 -0.07 -0.03 -0.04 2.09 1.96 2dk9A3 GLU 72 HB3 0.05 0.09 0.21 -0.04 1.99 2.30 2dk9A3 GLU 72 HG2 0.01 0.16 0.33 -0.04 2.34 2.79 2dk9A3 GLU 72 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2dk9A3 ASN 73 H -0.03 0.38 -0.21 -0.55 8.53 8.11 2dk9A3 ASN 73 HA -0.03 0.02 0.45 -0.75 4.76 4.45 2dk9A3 ASN 73 HB2 -0.09 0.13 0.27 -0.04 2.88 3.15 2dk9A3 ASN 73 HB3 -0.06 -0.00 -0.02 -0.04 2.79 2.66 2dk9A3 ASN 73 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 2dk9A3 ASN 73 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 2dk9A3 GLU 74 H -0.02 0.79 -0.02 -0.55 8.60 8.80 2dk9A3 GLU 74 HA -0.02 0.06 0.57 -0.75 4.29 4.15 2dk9A3 GLU 74 HB2 0.00 0.15 0.13 -0.04 2.09 2.34 2dk9A3 GLU 74 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 2dk9A3 GLU 74 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2dk9A3 GLU 74 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2dk9A3 LEU 75 H 0.00 0.50 0.03 -0.55 8.37 8.35 2dk9A3 LEU 75 HA -0.03 0.16 0.77 -0.75 4.35 4.50 2dk9A3 LEU 75 HB2 -0.00 0.22 0.21 -0.04 1.64 2.02 2dk9A3 LEU 75 HB3 -0.09 -0.10 -0.07 -0.04 1.64 1.33 2dk9A3 LEU 75 HG -0.04 0.02 0.02 -0.04 1.64 1.59 2dk9A3 LEU 75 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 2dk9A3 LEU 75 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2dk9A3 GLY 76 H -0.02 0.14 0.07 -0.55 8.43 8.07 2dk9A3 GLY 76 HA2 -0.04 0.21 0.35 -0.51 4.01 4.02 2dk9A3 GLY 76 HA3 -0.05 0.11 0.75 -0.51 4.01 4.32 2dk9A3 ILE 77 H -0.05 0.06 0.07 -0.55 8.25 7.78 2dk9A3 ILE 77 HA -0.17 0.12 0.68 -0.75 4.18 4.06 2dk9A3 ILE 77 HB -0.04 -0.06 -0.04 -0.04 1.89 1.71 2dk9A3 ILE 77 HG12 -0.26 0.05 -0.16 -0.04 1.49 1.08 2dk9A3 ILE 77 HG13 -0.16 -0.03 -0.25 -0.04 1.21 0.73 2dk9A3 ILE 77 HG23 -0.24 0.01 -0.18 -0.04 0.93 0.48 2dk9A3 ILE 77 HD13 -0.64 0.00 -0.09 -0.04 0.88 0.10 2dk9A3 THR 78 H -0.15 0.15 0.13 -0.55 8.28 7.86 2dk9A3 THR 78 HA -0.02 0.11 0.50 -0.75 4.39 4.23 2dk9A3 THR 78 HB -0.05 0.03 0.09 -0.04 4.32 4.35 2dk9A3 THR 78 HG23 -0.09 -0.01 0.07 -0.04 1.22 1.15 2dk9A3 PRO 79 HA 0.27 -0.01 0.35 -0.51 4.44 4.54 2dk9A3 PRO 79 HB2 0.10 -0.01 -0.00 -0.04 2.28 2.32 2dk9A3 PRO 79 HB3 0.19 -0.01 0.12 -0.04 2.02 2.28 2dk9A3 PRO 79 HG2 0.07 -0.01 0.06 -0.04 2.03 2.11 2dk9A3 PRO 79 HG3 0.12 0.11 0.09 -0.04 2.03 2.31 2dk9A3 PRO 79 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2dk9A3 PRO 79 HD3 0.04 0.35 0.35 -0.04 3.65 4.35 2dk9A3 VAL 80 H 0.42 0.05 0.19 -0.55 8.24 8.35 2dk9A3 VAL 80 HA 0.09 0.25 0.84 -0.75 4.13 4.55 2dk9A3 VAL 80 HB 0.22 -0.06 0.01 -0.04 2.12 2.25 2dk9A3 VAL 80 HG13 0.06 -0.02 0.08 -0.04 0.97 1.06 2dk9A3 VAL 80 HG23 0.06 0.05 -0.24 -0.04 0.95 0.78 2dk9A3 VAL 81 H 0.18 0.13 0.12 -0.55 8.24 8.12 2dk9A3 VAL 81 HA 0.02 0.15 0.66 -0.75 4.13 4.21 2dk9A3 VAL 81 HB -0.07 -0.04 0.01 -0.04 2.12 1.99 2dk9A3 VAL 81 HG13 0.00 0.06 -0.21 -0.04 0.97 0.78 2dk9A3 VAL 81 HG23 -0.16 -0.02 -0.17 -0.04 0.95 0.56 2dk9A3 SER 82 H -0.01 0.13 0.13 -0.55 8.46 8.15 2dk9A3 SER 82 HA 0.01 0.28 0.84 -0.75 4.49 4.87 2dk9A3 SER 82 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2dk9A3 SER 82 HB3 0.00 -0.15 0.04 -0.04 3.93 3.78 2dk9A3 ALA 83 H 0.01 0.26 0.15 -0.55 8.40 8.27 2dk9A3 ALA 83 HA 0.00 0.13 0.37 -0.75 4.34 4.09 2dk9A3 ALA 83 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2dk9A3 GLN 84 H 0.01 0.12 -0.10 -0.55 8.47 7.95 2dk9A3 GLN 84 HA 0.01 0.11 0.35 -0.75 4.36 4.07 2dk9A3 GLN 84 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2dk9A3 GLN 84 HB3 -0.00 -0.01 0.00 -0.04 2.02 1.97 2dk9A3 GLN 84 HG2 -0.00 0.02 -0.13 -0.04 2.40 2.25 2dk9A3 GLN 84 HG3 0.00 0.02 0.03 -0.04 2.39 2.41 2dk9A3 GLN 84 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2dk9A3 GLN 84 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 2dk9A3 ALA 85 H -0.01 0.05 -0.44 -0.55 8.40 7.46 2dk9A3 ALA 85 HA -0.02 0.11 0.36 -0.75 4.34 4.03 2dk9A3 ALA 85 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 2dk9A3 VAL 86 H -0.03 0.35 -0.23 -0.55 8.24 7.78 2dk9A3 VAL 86 HA -0.08 -0.00 0.39 -0.75 4.13 3.68 2dk9A3 VAL 86 HB 0.02 0.09 0.13 -0.04 2.12 2.32 2dk9A3 VAL 86 HG13 0.13 0.05 -0.04 -0.04 0.97 1.07 2dk9A3 VAL 86 HG23 -0.08 -0.03 -0.09 -0.04 0.95 0.70 2dk9A3 VAL 87 H 0.01 0.58 -0.01 -0.55 8.24 8.27 2dk9A3 VAL 87 HA 0.05 0.12 0.46 -0.75 4.13 4.00 2dk9A3 VAL 87 HB 0.01 0.01 0.04 -0.04 2.12 2.14 2dk9A3 VAL 87 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 2dk9A3 VAL 87 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2dk9A3 ALA 88 H 0.00 0.21 -0.58 -0.55 8.40 7.49 2dk9A3 ALA 88 HA 0.01 0.11 0.55 -0.75 4.34 4.25 2dk9A3 ALA 88 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2dk9A3 GLY 89 H -0.00 0.33 -0.48 -0.55 8.43 7.73 2dk9A3 GLY 89 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 2dk9A3 GLY 89 HA3 0.01 -0.05 0.37 -0.51 4.01 3.82 2dk9A3 SER 90 H -0.04 0.23 -0.43 -0.55 8.46 7.67 2dk9A3 SER 90 HA -0.04 0.21 0.90 -0.75 4.49 4.81 2dk9A3 SER 90 HB2 -0.02 0.14 -0.07 -0.04 3.95 3.95 2dk9A3 SER 90 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.96 2dk9A3 ASP 91 H -0.10 0.21 -0.39 -0.55 8.40 7.57 2dk9A3 ASP 91 HA -0.07 0.19 0.73 -0.75 4.63 4.73 2dk9A3 ASP 91 HB2 -0.08 0.05 -0.24 -0.04 2.71 2.40 2dk9A3 ASP 91 HB3 -0.14 -0.04 0.09 -0.04 2.70 2.57 2dk9A3 PRO 92 HA -0.14 0.12 0.43 -0.51 4.44 4.34 2dk9A3 PRO 92 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.22 2dk9A3 PRO 92 HB3 -0.06 0.10 0.11 -0.04 2.02 2.13 2dk9A3 PRO 92 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 2dk9A3 PRO 92 HG3 -0.04 0.13 0.06 -0.04 2.03 2.13 2dk9A3 PRO 92 HD2 -0.05 0.20 -0.06 -0.04 3.68 3.73 2dk9A3 PRO 92 HD3 -0.06 0.21 -0.04 -0.04 3.65 3.72 2dk9A3 LEU 93 H -0.06 0.20 -0.09 -0.55 8.37 7.88 2dk9A3 LEU 93 HA -0.05 0.11 0.40 -0.75 4.35 4.06 2dk9A3 LEU 93 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.63 2dk9A3 LEU 93 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 2dk9A3 LEU 93 HG -0.03 0.01 0.04 -0.04 1.64 1.61 2dk9A3 LEU 93 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 2dk9A3 LEU 93 HD23 -0.02 0.02 0.01 -0.04 0.89 0.85 2dk9A3 GLY 94 H -0.07 0.05 -0.39 -0.55 8.43 7.47 2dk9A3 GLY 94 HA2 -0.02 0.16 0.49 -0.51 4.01 4.13 2dk9A3 GLY 94 HA3 -0.06 0.06 0.26 -0.51 4.01 3.76 2dk9A3 LEU 95 H -0.18 0.49 -0.11 -0.55 8.37 8.03 2dk9A3 LEU 95 HA -0.36 0.02 0.36 -0.75 4.35 3.61 2dk9A3 LEU 95 HB2 -0.33 0.07 0.18 -0.04 1.64 1.52 2dk9A3 LEU 95 HB3 -0.55 -0.00 -0.06 -0.04 1.64 0.98 2dk9A3 LEU 95 HG -0.60 -0.05 -0.03 -0.04 1.64 0.92 2dk9A3 LEU 95 HD13 -0.48 -0.01 -0.18 -0.04 0.93 0.22 2dk9A3 LEU 95 HD23 -2.24 -0.01 -0.06 -0.04 0.89 -1.46 2dk9A3 ILE 96 H -0.11 0.49 -0.20 -0.55 8.25 7.88 2dk9A3 ILE 96 HA -0.03 0.05 0.41 -0.75 4.18 3.85 2dk9A3 ILE 96 HB -0.05 0.07 0.09 -0.04 1.89 1.96 2dk9A3 ILE 96 HG12 -0.03 -0.05 0.00 -0.04 1.49 1.37 2dk9A3 ILE 96 HG13 -0.08 0.09 0.12 -0.04 1.21 1.29 2dk9A3 ILE 96 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2dk9A3 ILE 96 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2dk9A3 ALA 97 H -0.03 0.38 -0.19 -0.55 8.40 8.01 2dk9A3 ALA 97 HA -0.05 0.05 0.41 -0.75 4.34 3.99 2dk9A3 ALA 97 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2dk9A3 TYR 98 H 0.10 0.65 -0.16 -0.55 8.29 8.33 2dk9A3 TYR 98 HA 0.09 0.06 0.41 -0.75 4.56 4.37 2dk9A3 TYR 98 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 2dk9A3 TYR 98 HB3 -0.07 0.04 0.07 -0.04 2.98 2.98 2dk9A3 TYR 98 HD2 0.02 -0.08 -0.23 -0.04 7.15 6.83 2dk9A3 TYR 98 HE2 -0.20 -0.02 -0.02 -0.04 6.85 6.57 2dk9A3 LEU 99 H 0.13 0.55 -0.19 -0.55 8.37 8.31 2dk9A3 LEU 99 HA 0.23 0.00 0.37 -0.75 4.35 4.20 2dk9A3 LEU 99 HB2 0.09 0.23 0.16 -0.04 1.64 2.08 2dk9A3 LEU 99 HB3 0.06 0.05 0.01 -0.04 1.64 1.72 2dk9A3 LEU 99 HG 0.27 -0.03 0.01 -0.04 1.64 1.85 2dk9A3 LEU 99 HD13 0.38 -0.02 -0.08 -0.04 0.93 1.17 2dk9A3 LEU 99 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 2dk9A3 SER 100 H 0.02 0.42 -0.46 -0.55 8.46 7.89 2dk9A3 SER 100 HA -0.06 0.01 0.39 -0.75 4.49 4.07 2dk9A3 SER 100 HB2 -0.07 0.19 0.19 -0.04 3.95 4.22 2dk9A3 SER 100 HB3 -0.16 0.05 0.04 -0.04 3.93 3.82 2dk9A3 HIS 101 H 0.01 0.41 -0.20 -0.55 8.41 8.09 2dk9A3 HIS 101 HA -0.06 0.04 0.46 -0.75 4.63 4.31 2dk9A3 HIS 101 HB2 -0.13 0.12 0.19 -0.04 3.26 3.40 2dk9A3 HIS 101 HB3 -0.13 0.00 -0.05 -0.04 3.20 2.98 2dk9A3 HIS 101 HD2 -0.09 0.02 -0.01 -0.04 6.97 6.84 2dk9A3 HIS 101 HE1 -0.05 -0.00 0.00 -0.04 7.75 7.66 2dk9A3 PHE 102 H 0.21 0.45 -0.10 -0.55 8.34 8.34 2dk9A3 PHE 102 HA -0.06 0.06 0.36 -0.75 4.62 4.23 2dk9A3 PHE 102 HB2 0.01 0.05 0.11 -0.04 3.15 3.29 2dk9A3 PHE 102 HB3 -0.28 0.03 -0.08 -0.04 3.06 2.69 2dk9A3 PHE 102 HD2 -0.44 0.03 -0.07 -0.04 7.28 6.76 2dk9A3 PHE 102 HE2 0.30 0.01 -0.16 -0.04 7.38 7.49 2dk9A3 PHE 102 HZ 0.22 -0.00 -0.05 -0.04 7.32 7.45 2dk9A3 HIS 103 H 0.03 0.57 -0.27 -0.55 8.41 8.20 2dk9A3 HIS 103 HA -0.35 0.05 0.43 -0.75 4.63 4.01 2dk9A3 HIS 103 HB2 -0.65 0.06 0.09 -0.04 3.26 2.71 2dk9A3 HIS 103 HB3 -0.36 0.07 0.10 -0.04 3.20 2.97 2dk9A3 HIS 103 HD2 -0.26 -0.04 0.06 -0.04 6.97 6.69 2dk9A3 HIS 103 HE1 -0.69 -0.03 -0.04 -0.04 7.75 6.95 2dk9A3 SER 104 H -0.02 0.51 -0.17 -0.55 8.46 8.24 2dk9A3 SER 104 HA -0.10 0.01 0.40 -0.75 4.49 4.05 2dk9A3 SER 104 HB2 -0.03 0.20 0.22 -0.04 3.95 4.30 2dk9A3 SER 104 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 2dk9A3 ALA 105 H 0.07 0.48 -0.22 -0.55 8.40 8.18 2dk9A3 ALA 105 HA 0.07 0.04 0.47 -0.75 4.34 4.17 2dk9A3 ALA 105 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 2dk9A3 PHE 106 H 0.44 0.31 -0.32 -0.55 8.34 8.22 2dk9A3 PHE 106 HA 0.16 0.06 0.50 -0.75 4.62 4.58 2dk9A3 PHE 106 HB2 0.50 0.02 0.21 -0.04 3.15 3.84 2dk9A3 PHE 106 HB3 0.52 -0.04 0.02 -0.04 3.06 3.52 2dk9A3 PHE 106 HD2 0.26 -0.08 -0.06 -0.04 7.28 7.35 2dk9A3 PHE 106 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.35 2dk9A3 PHE 106 HZ 0.52 -0.00 -0.17 -0.04 7.32 7.64 2dk9A3 LYS 107 H 0.28 0.42 -0.20 -0.55 8.42 8.37 2dk9A3 LYS 107 HA 0.24 0.13 0.63 -0.75 4.32 4.57 2dk9A3 LYS 107 HB2 0.09 0.09 0.08 -0.04 1.87 2.08 2dk9A3 LYS 107 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 2dk9A3 LYS 107 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 2dk9A3 LYS 107 HG3 0.22 0.02 0.04 -0.04 1.46 1.69 2dk9A3 LYS 107 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2dk9A3 LYS 107 HD3 -0.20 -0.03 -0.04 -0.04 1.68 1.37 2dk9A3 LYS 107 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 2dk9A3 LYS 107 HE3 0.16 0.00 -0.02 -0.04 2.99 3.10 2dk9A3 SER 108 H 0.10 0.41 -0.11 -0.55 8.46 8.32 2dk9A3 SER 108 HA 0.03 -0.06 0.38 -0.75 4.49 4.10 2dk9A3 SER 108 HB2 0.03 0.14 0.17 -0.04 3.95 4.25 2dk9A3 SER 108 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 2dk9A3 MET 109 H 0.08 0.22 -0.58 -0.55 8.47 7.64 2dk9A3 MET 109 HA 0.02 0.13 0.56 -0.75 4.52 4.47 2dk9A3 MET 109 HB2 0.02 0.12 0.05 -0.04 2.15 2.30 2dk9A3 MET 109 HB3 0.00 -0.05 0.05 -0.04 2.03 1.99 2dk9A3 MET 109 HG2 0.01 -0.04 -0.16 -0.04 2.63 2.40 2dk9A3 MET 109 HG3 0.01 0.14 0.01 -0.04 2.56 2.68 2dk9A3 MET 109 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03