============================================================================= 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 20.626 0.223 -5.252 -99.200 -91.000 HIS 4 0.900 21.144 -8.104 -6.573 -99.200 -91.000 HIS 5 0.900 18.592 -4.464 1.505 -99.200 -91.000 HIS 6 0.900 15.693 -12.213 0.458 -99.200 -91.000 HIS 7 0.900 12.589 -7.227 1.456 -99.200 -91.000 HIS 8 0.900 16.125 -5.364 -5.289 -99.200 -91.000 TRP 21 1.040 -11.590 -1.354 -4.779 -99.200 -91.000 TRP6 21 1.020 -12.168 -0.280 -2.758 -99.200 -91.000 TYR 29 0.840 -18.977 10.638 -8.078 -99.200 -91.000 HIS 33 0.900 -7.790 14.609 -13.363 -99.200 -91.000 TRP 41 1.040 -7.074 10.948 -1.120 -99.200 -91.000 TRP6 41 1.020 -8.624 9.194 -0.821 -99.200 -91.000 TYR 52 0.840 -23.897 10.276 -5.478 -99.200 -91.000 TRP 75 1.040 -23.050 18.053 4.743 -99.200 -91.000 TRP6 75 1.020 -24.593 16.742 3.532 -99.200 -91.000 TYR 107 0.840 -11.831 7.146 6.193 -99.200 -91.000 HIS 110 0.900 -13.526 0.487 9.531 -99.200 -91.000 PHE 111 1.000 -15.498 4.840 3.791 -99.200 -91.000 HIS 112 0.900 -11.359 -3.169 -0.901 -99.200 -91.000 PHE 115 1.000 -17.342 1.669 -0.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk9A16 MET -8 HA 0.01 -0.13 0.24 -0.75 4.52 3.88 2dk9A16 MET -8 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 2dk9A16 MET -8 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.04 2dk9A16 MET -8 HG2 -0.00 -0.01 -0.14 -0.04 2.63 2.44 2dk9A16 MET -8 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.47 2dk9A16 MET -8 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2dk9A16 GLY -7 H 0.02 0.03 0.07 -0.55 8.43 8.00 2dk9A16 GLY -7 HA2 0.05 -0.02 0.33 -0.51 4.01 3.87 2dk9A16 GLY -7 HA3 0.03 0.08 0.41 -0.51 4.01 4.03 2dk9A16 HIS -6 H 0.14 0.12 -0.01 -0.55 8.41 8.12 2dk9A16 HIS -6 HA 0.01 0.14 0.54 -0.75 4.63 4.57 2dk9A16 HIS -6 HB2 0.00 0.10 -0.25 -0.04 3.26 3.06 2dk9A16 HIS -6 HB3 0.01 -0.03 0.14 -0.04 3.20 3.27 2dk9A16 HIS -6 HD2 -0.16 -0.04 -0.27 -0.04 6.97 6.46 2dk9A16 HIS -6 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 2dk9A16 HIS -5 H 0.10 0.21 -0.10 -0.55 8.41 8.09 2dk9A16 HIS -5 HA 0.20 0.10 0.58 -0.75 4.63 4.76 2dk9A16 HIS -5 HB2 0.09 -0.00 -0.24 -0.04 3.26 3.07 2dk9A16 HIS -5 HB3 0.05 -0.01 0.15 -0.04 3.20 3.35 2dk9A16 HIS -5 HD2 0.09 0.09 -0.14 -0.04 6.97 6.97 2dk9A16 HIS -5 HE1 0.06 -0.03 0.02 -0.04 7.75 7.75 2dk9A16 HIS -4 H 0.17 0.08 -0.02 -0.55 8.41 8.09 2dk9A16 HIS -4 HA 0.11 0.14 0.50 -0.75 4.63 4.62 2dk9A16 HIS -4 HB2 -0.07 -0.00 0.05 -0.04 3.26 3.21 2dk9A16 HIS -4 HB3 0.06 0.05 -0.08 -0.04 3.20 3.18 2dk9A16 HIS -4 HD2 -0.02 -0.15 0.13 -0.04 6.97 6.88 2dk9A16 HIS -4 HE1 -0.05 0.04 0.01 -0.04 7.75 7.70 2dk9A16 HIS -3 H 0.40 0.09 0.13 -0.55 8.41 8.48 2dk9A16 HIS -3 HA 0.11 0.15 0.49 -0.75 4.63 4.62 2dk9A16 HIS -3 HB2 0.15 0.02 0.15 -0.04 3.26 3.54 2dk9A16 HIS -3 HB3 0.30 -0.08 0.17 -0.04 3.20 3.55 2dk9A16 HIS -3 HD2 0.07 0.01 -0.04 -0.04 6.97 6.96 2dk9A16 HIS -3 HE1 0.05 0.01 -0.00 -0.04 7.75 7.76 2dk9A16 HIS -2 H -0.09 0.09 0.06 -0.55 8.41 7.93 2dk9A16 HIS -2 HA -0.04 0.17 0.94 -0.75 4.63 4.95 2dk9A16 HIS -2 HB2 -0.03 0.10 -0.03 -0.04 3.26 3.26 2dk9A16 HIS -2 HB3 -0.11 0.03 -0.01 -0.04 3.20 3.07 2dk9A16 HIS -2 HD2 -0.02 0.03 -0.12 -0.04 6.97 6.81 2dk9A16 HIS -2 HE1 0.00 0.02 0.03 -0.04 7.75 7.77 2dk9A16 HIS -1 H -0.00 0.10 0.14 -0.55 8.41 8.10 2dk9A16 HIS -1 HA -0.04 0.21 0.89 -0.75 4.63 4.94 2dk9A16 HIS -1 HB2 0.01 -0.05 0.11 -0.04 3.26 3.28 2dk9A16 HIS -1 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2dk9A16 HIS -1 HD2 -0.01 -0.00 -0.96 -0.04 6.97 5.95 2dk9A16 HIS -1 HE1 -0.42 0.04 -0.02 -0.04 7.75 7.31 2dk9A16 MET 0 H 0.09 0.05 0.17 -0.55 8.47 8.24 2dk9A16 MET 0 HA 0.06 0.09 0.73 -0.75 4.52 4.65 2dk9A16 MET 0 HB2 0.05 0.07 0.11 -0.04 2.15 2.34 2dk9A16 MET 0 HB3 0.03 0.08 0.03 -0.04 2.03 2.14 2dk9A16 MET 0 HG2 0.03 -0.02 0.07 -0.04 2.63 2.66 2dk9A16 MET 0 HG3 0.04 -0.11 0.15 -0.04 2.56 2.60 2dk9A16 MET 0 HE3 0.03 0.00 -0.01 -0.04 2.10 2.07 2dk9A16 GLY 1 H 0.03 -0.03 0.18 -0.55 8.43 8.06 2dk9A16 GLY 1 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 2dk9A16 GLY 1 HA3 0.02 0.35 0.82 -0.51 4.01 4.69 2dk9A16 SER 2 H 0.03 0.17 0.04 -0.55 8.46 8.15 2dk9A16 SER 2 HA 0.01 0.24 0.78 -0.75 4.49 4.77 2dk9A16 SER 2 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 2dk9A16 SER 2 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 2dk9A16 ALA 3 H 0.03 0.02 0.15 -0.55 8.40 8.04 2dk9A16 ALA 3 HA 0.02 0.18 0.51 -0.75 4.34 4.30 2dk9A16 ALA 3 HB3 0.02 0.04 0.09 -0.04 1.41 1.53 2dk9A16 GLY 4 H 0.02 -0.09 -0.24 -0.55 8.43 7.57 2dk9A16 GLY 4 HA2 0.02 0.17 0.44 -0.51 4.01 4.13 2dk9A16 GLY 4 HA3 0.02 0.09 0.24 -0.51 4.01 3.84 2dk9A16 THR 5 H 0.01 0.17 -0.26 -0.55 8.28 7.66 2dk9A16 THR 5 HA 0.00 0.10 0.38 -0.75 4.39 4.12 2dk9A16 THR 5 HB -0.01 0.03 -0.04 -0.04 4.32 4.27 2dk9A16 THR 5 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 2dk9A16 GLN 6 H 0.02 0.32 -0.30 -0.55 8.47 7.97 2dk9A16 GLN 6 HA 0.04 0.05 0.39 -0.75 4.36 4.09 2dk9A16 GLN 6 HB2 0.03 0.22 0.17 -0.04 2.15 2.53 2dk9A16 GLN 6 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 2dk9A16 GLN 6 HG2 0.05 -0.02 -0.01 -0.04 2.40 2.38 2dk9A16 GLN 6 HG3 0.05 -0.02 0.07 -0.04 2.39 2.44 2dk9A16 GLN 6 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2dk9A16 GLN 6 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2dk9A16 GLU 7 H 0.04 0.27 -0.51 -0.55 8.60 7.85 2dk9A16 GLU 7 HA 0.05 0.03 0.45 -0.75 4.29 4.08 2dk9A16 GLU 7 HB2 0.03 0.13 0.28 -0.04 2.09 2.49 2dk9A16 GLU 7 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2dk9A16 GLU 7 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2dk9A16 GLU 7 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2dk9A16 GLU 8 H 0.05 0.52 -0.05 -0.55 8.60 8.57 2dk9A16 GLU 8 HA 0.08 0.05 0.43 -0.75 4.29 4.10 2dk9A16 GLU 8 HB2 0.06 0.00 0.07 -0.04 2.09 2.17 2dk9A16 GLU 8 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 2dk9A16 GLU 8 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 2dk9A16 GLU 8 HG3 0.04 0.16 0.08 -0.04 2.34 2.58 2dk9A16 LEU 9 H 0.08 0.37 -0.38 -0.55 8.37 7.90 2dk9A16 LEU 9 HA 0.18 0.08 0.43 -0.75 4.35 4.29 2dk9A16 LEU 9 HB2 0.10 0.10 0.14 -0.04 1.64 1.93 2dk9A16 LEU 9 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.69 2dk9A16 LEU 9 HG 0.03 0.18 0.05 -0.04 1.64 1.86 2dk9A16 LEU 9 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.79 2dk9A16 LEU 9 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2dk9A16 LEU 10 H 0.13 0.48 -0.15 -0.55 8.37 8.28 2dk9A16 LEU 10 HA 0.17 -0.01 0.38 -0.75 4.35 4.14 2dk9A16 LEU 10 HB2 0.10 0.19 0.16 -0.04 1.64 2.05 2dk9A16 LEU 10 HB3 0.07 0.06 -0.05 -0.04 1.64 1.68 2dk9A16 LEU 10 HG 0.15 -0.04 -0.09 -0.04 1.64 1.62 2dk9A16 LEU 10 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.74 2dk9A16 LEU 10 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 2dk9A16 ARG 11 H 0.13 0.39 -0.36 -0.55 8.46 8.06 2dk9A16 ARG 11 HA 0.06 0.04 0.42 -0.75 4.34 4.11 2dk9A16 ARG 11 HB2 0.13 0.14 0.13 -0.04 1.90 2.26 2dk9A16 ARG 11 HB3 0.09 -0.02 0.01 -0.04 1.80 1.85 2dk9A16 ARG 11 HG2 0.05 -0.06 0.02 -0.04 1.67 1.64 2dk9A16 ARG 11 HG3 0.07 0.18 0.00 -0.04 1.67 1.88 2dk9A16 ARG 11 HD2 0.06 0.01 -0.01 -0.04 3.22 3.23 2dk9A16 ARG 11 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.20 2dk9A16 TRP 12 H 0.33 0.39 -0.27 -0.55 7.97 7.87 2dk9A16 TRP 12 HA 0.06 0.06 0.45 -0.75 4.62 4.43 2dk9A16 TRP 12 HB2 0.12 0.05 0.13 -0.04 3.23 3.48 2dk9A16 TRP 12 HB3 0.12 0.10 0.14 -0.04 3.23 3.55 2dk9A16 TRP 12 HD1 0.08 -0.01 0.02 -0.04 7.22 7.28 2dk9A16 TRP 12 HE1 -0.04 0.05 -0.03 -0.04 10.20 10.15 2dk9A16 TRP 12 HE3 0.10 0.01 -0.13 -0.04 7.59 7.53 2dk9A16 TRP 12 HZ2 -0.31 0.07 -0.06 -0.04 7.44 7.10 2dk9A16 TRP 12 HZ3 -0.06 -0.04 -0.07 -0.04 7.13 6.92 2dk9A16 TRP 12 HH2 -0.50 0.01 -0.16 -0.04 7.19 6.50 2dk9A16 CYS 13 H 0.26 0.40 -0.21 -0.55 8.50 8.41 2dk9A16 CYS 13 HA -0.24 0.08 0.43 -0.75 4.58 4.11 2dk9A16 CYS 13 HB2 0.28 0.03 0.06 -0.04 2.97 3.31 2dk9A16 CYS 13 HB3 0.09 0.07 0.10 -0.04 2.97 3.20 2dk9A16 GLN 14 H -0.00 0.60 -0.09 -0.55 8.47 8.42 2dk9A16 GLN 14 HA -0.11 -0.06 0.38 -0.75 4.36 3.81 2dk9A16 GLN 14 HB2 -0.04 0.13 0.18 -0.04 2.15 2.38 2dk9A16 GLN 14 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 2dk9A16 GLN 14 HG2 -0.06 -0.05 -0.05 -0.04 2.40 2.20 2dk9A16 GLN 14 HG3 -0.09 0.03 0.10 -0.04 2.39 2.39 2dk9A16 GLN 14 HE21 -0.04 -0.00 -0.14 -0.04 6.97 6.76 2dk9A16 GLN 14 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 2dk9A16 GLU 15 H -0.07 0.42 -0.34 -0.55 8.60 8.06 2dk9A16 GLU 15 HA -0.05 0.02 0.44 -0.75 4.29 3.94 2dk9A16 GLU 15 HB2 -0.01 0.12 0.15 -0.04 2.09 2.30 2dk9A16 GLU 15 HB3 -0.13 0.08 0.11 -0.04 1.99 2.01 2dk9A16 GLU 15 HG2 -0.04 0.04 -0.08 -0.04 2.34 2.22 2dk9A16 GLU 15 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 2dk9A16 GLN 16 H -0.30 0.42 -0.17 -0.55 8.47 7.87 2dk9A16 GLN 16 HA -0.14 0.09 0.45 -0.75 4.36 4.00 2dk9A16 GLN 16 HB2 -0.43 0.01 0.10 -0.04 2.15 1.79 2dk9A16 GLN 16 HB3 -0.19 -0.03 0.06 -0.04 2.02 1.82 2dk9A16 GLN 16 HG2 -0.85 0.08 0.14 -0.04 2.40 1.73 2dk9A16 GLN 16 HG3 -1.87 -0.09 0.00 -0.04 2.39 0.40 2dk9A16 GLN 16 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 2dk9A16 GLN 16 HE22 -0.28 -0.04 -0.02 -0.04 7.69 7.31 2dk9A16 THR 17 H -0.11 0.36 -0.43 -0.55 8.28 7.55 2dk9A16 THR 17 HA 0.12 0.09 0.54 -0.75 4.39 4.39 2dk9A16 THR 17 HB -0.11 -0.01 0.01 -0.04 4.32 4.17 2dk9A16 THR 17 HG23 -0.18 -0.06 -0.00 -0.04 1.22 0.93 2dk9A16 ALA 18 H -0.01 0.32 -0.63 -0.55 8.40 7.53 2dk9A16 ALA 18 HA 0.04 -0.08 0.67 -0.75 4.34 4.22 2dk9A16 ALA 18 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 2dk9A16 GLY 19 H 0.01 0.10 0.18 -0.55 8.43 8.18 2dk9A16 GLY 19 HA2 -0.09 -0.01 0.30 -0.51 4.01 3.70 2dk9A16 GLY 19 HA3 -0.22 0.26 0.75 -0.51 4.01 4.29 2dk9A16 TYR 20 H 0.14 0.19 0.03 -0.55 8.29 8.10 2dk9A16 TYR 20 HA -0.07 0.21 0.63 -0.75 4.56 4.58 2dk9A16 TYR 20 HB2 -0.07 -0.06 -0.05 -0.04 3.06 2.83 2dk9A16 TYR 20 HB3 -0.10 0.02 -0.09 -0.04 2.98 2.77 2dk9A16 TYR 20 HD2 -0.16 0.08 -0.08 -0.04 7.15 6.95 2dk9A16 TYR 20 HE2 -0.37 0.04 -0.12 -0.04 6.85 6.36 2dk9A16 PRO 21 HA 0.01 0.08 0.38 -0.51 4.44 4.40 2dk9A16 PRO 21 HB2 -0.01 0.02 0.24 -0.04 2.28 2.49 2dk9A16 PRO 21 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2dk9A16 PRO 21 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 2dk9A16 PRO 21 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 2dk9A16 PRO 21 HD2 0.06 0.05 0.13 -0.04 3.68 3.89 2dk9A16 PRO 21 HD3 -0.02 0.23 0.21 -0.04 3.65 4.03 2dk9A16 GLY 22 H 0.04 0.60 0.21 -0.55 8.43 8.73 2dk9A16 GLY 22 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 2dk9A16 GLY 22 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 2dk9A16 VAL 23 H 0.05 0.16 0.21 -0.55 8.24 8.11 2dk9A16 VAL 23 HA -0.03 0.08 0.75 -0.75 4.13 4.19 2dk9A16 VAL 23 HB 0.10 0.01 0.18 -0.04 2.12 2.37 2dk9A16 VAL 23 HG13 0.03 -0.05 0.19 -0.04 0.97 1.10 2dk9A16 VAL 23 HG23 -0.04 -0.03 -0.15 -0.04 0.95 0.69 2dk9A16 HIS 24 H -0.00 0.20 0.05 -0.55 8.41 8.11 2dk9A16 HIS 24 HA -0.06 0.22 0.81 -0.75 4.63 4.85 2dk9A16 HIS 24 HB2 -0.06 0.06 -0.08 -0.04 3.26 3.14 2dk9A16 HIS 24 HB3 -0.07 -0.07 0.20 -0.04 3.20 3.22 2dk9A16 HIS 24 HD2 -0.03 -0.06 -0.04 -0.04 6.97 6.79 2dk9A16 HIS 24 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2dk9A16 VAL 25 H -0.13 0.29 -0.14 -0.55 8.24 7.71 2dk9A16 VAL 25 HA -0.21 0.06 0.85 -0.75 4.13 4.08 2dk9A16 VAL 25 HB -0.14 0.05 0.18 -0.04 2.12 2.17 2dk9A16 VAL 25 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.49 2dk9A16 VAL 25 HG23 -0.23 0.03 -0.13 -0.04 0.95 0.58 2dk9A16 SER 26 H -0.09 0.18 0.08 -0.55 8.46 8.09 2dk9A16 SER 26 HA -0.04 0.20 0.62 -0.75 4.49 4.52 2dk9A16 SER 26 HB2 -0.11 -0.01 -0.15 -0.04 3.95 3.64 2dk9A16 SER 26 HB3 -0.04 -0.01 0.14 -0.04 3.93 3.98 2dk9A16 ASP 27 H -0.03 0.14 0.17 -0.55 8.40 8.13 2dk9A16 ASP 27 HA 0.06 0.26 0.85 -0.75 4.63 5.04 2dk9A16 ASP 27 HB2 0.04 -0.15 0.07 -0.04 2.71 2.64 2dk9A16 ASP 27 HB3 0.07 -0.04 0.10 -0.04 2.70 2.79 2dk9A16 LEU 28 H 0.11 0.24 0.09 -0.55 8.37 8.27 2dk9A16 LEU 28 HA 0.43 0.23 0.79 -0.75 4.35 5.04 2dk9A16 LEU 28 HB2 0.08 0.02 0.16 -0.04 1.64 1.86 2dk9A16 LEU 28 HB3 0.09 0.03 0.21 -0.04 1.64 1.92 2dk9A16 LEU 28 HG 0.17 0.04 -0.17 -0.04 1.64 1.64 2dk9A16 LEU 28 HD13 0.08 0.01 -0.06 -0.04 0.93 0.91 2dk9A16 LEU 28 HD23 0.08 0.02 -0.00 -0.04 0.89 0.94 2dk9A16 SER 29 H 0.31 -0.04 -0.56 -0.55 8.46 7.62 2dk9A16 SER 29 HA 0.12 0.15 0.44 -0.75 4.49 4.44 2dk9A16 SER 29 HB2 0.05 0.26 0.14 -0.04 3.95 4.36 2dk9A16 SER 29 HB3 0.08 -0.17 -0.01 -0.04 3.93 3.79 2dk9A16 SER 30 H 0.10 0.20 0.09 -0.55 8.46 8.31 2dk9A16 SER 30 HA 0.07 0.21 0.38 -0.75 4.49 4.40 2dk9A16 SER 30 HB2 0.05 -0.05 0.13 -0.04 3.95 4.03 2dk9A16 SER 30 HB3 0.03 0.06 0.03 -0.04 3.93 4.02 2dk9A16 SER 31 H 0.13 -0.14 -0.54 -0.55 8.46 7.36 2dk9A16 SER 31 HA -0.07 0.19 0.50 -0.75 4.49 4.35 2dk9A16 SER 31 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.95 2dk9A16 SER 31 HB3 -0.56 0.05 0.01 -0.04 3.93 3.39 2dk9A16 TRP 32 H 0.38 0.46 -0.28 -0.55 7.97 7.98 2dk9A16 TRP 32 HA -0.06 -0.07 0.71 -0.75 4.62 4.45 2dk9A16 TRP 32 HB2 -0.06 0.26 0.02 -0.04 3.23 3.41 2dk9A16 TRP 32 HB3 -0.09 -0.09 0.09 -0.04 3.23 3.11 2dk9A16 TRP 32 HD1 -0.03 -0.06 -0.07 -0.04 7.22 7.02 2dk9A16 TRP 32 HE1 -0.01 0.07 0.06 -0.04 10.20 10.27 2dk9A16 TRP 32 HE3 -0.14 -0.09 -0.05 -0.04 7.59 7.27 2dk9A16 TRP 32 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.37 2dk9A16 TRP 32 HZ3 -0.15 0.05 -0.21 -0.04 7.13 6.79 2dk9A16 TRP 32 HH2 -0.02 0.08 -0.10 -0.04 7.19 7.11 2dk9A16 ALA 33 H 0.08 0.33 -0.58 -0.55 8.40 7.68 2dk9A16 ALA 33 HA 0.06 0.18 0.48 -0.75 4.34 4.31 2dk9A16 ALA 33 HB3 0.02 0.08 0.16 -0.04 1.41 1.64 2dk9A16 ASP 34 H -0.01 0.19 -0.04 -0.55 8.40 8.00 2dk9A16 ASP 34 HA -0.01 0.02 0.56 -0.75 4.63 4.44 2dk9A16 ASP 34 HB2 -0.05 0.24 0.15 -0.04 2.71 3.01 2dk9A16 ASP 34 HB3 -0.03 0.01 0.10 -0.04 2.70 2.73 2dk9A16 GLY 35 H 0.03 0.10 -0.93 -0.55 8.43 7.08 2dk9A16 GLY 35 HA2 0.08 -0.00 0.23 -0.51 4.01 3.81 2dk9A16 GLY 35 HA3 0.03 0.12 0.34 -0.51 4.01 3.99 2dk9A16 LEU 36 H -0.10 0.10 -0.17 -0.55 8.37 7.65 2dk9A16 LEU 36 HA -0.16 0.18 0.43 -0.75 4.35 4.04 2dk9A16 LEU 36 HB2 -0.16 -0.01 0.10 -0.04 1.64 1.53 2dk9A16 LEU 36 HB3 -0.24 0.03 -0.08 -0.04 1.64 1.31 2dk9A16 LEU 36 HG -0.16 0.05 -0.05 -0.04 1.64 1.44 2dk9A16 LEU 36 HD13 -0.10 0.06 0.03 -0.04 0.93 0.87 2dk9A16 LEU 36 HD23 -0.25 0.02 -0.09 -0.04 0.89 0.53 2dk9A16 ALA 37 H -0.32 0.10 -0.05 -0.55 8.40 7.58 2dk9A16 ALA 37 HA -0.36 0.17 0.34 -0.75 4.34 3.73 2dk9A16 ALA 37 HB3 -1.24 0.01 -0.03 -0.04 1.41 0.11 2dk9A16 LEU 38 H 0.04 0.02 -0.33 -0.55 8.37 7.55 2dk9A16 LEU 38 HA 0.07 0.11 0.37 -0.75 4.35 4.14 2dk9A16 LEU 38 HB2 0.15 -0.07 0.02 -0.04 1.64 1.71 2dk9A16 LEU 38 HB3 0.07 0.10 -0.03 -0.04 1.64 1.73 2dk9A16 LEU 38 HG -0.11 0.03 -0.01 -0.04 1.64 1.50 2dk9A16 LEU 38 HD13 -0.44 -0.01 -0.04 -0.04 0.93 0.39 2dk9A16 LEU 38 HD23 0.12 0.02 -0.18 -0.04 0.89 0.80 2dk9A16 CYS 39 H 0.01 0.33 -0.27 -0.55 8.50 8.02 2dk9A16 CYS 39 HA 0.14 0.03 0.40 -0.75 4.58 4.40 2dk9A16 CYS 39 HB2 0.00 0.34 0.19 -0.04 2.97 3.46 2dk9A16 CYS 39 HB3 -0.09 0.02 0.01 -0.04 2.97 2.87 2dk9A16 ALA 40 H -0.14 0.60 -0.23 -0.55 8.40 8.09 2dk9A16 ALA 40 HA -0.16 -0.01 0.33 -0.75 4.34 3.74 2dk9A16 ALA 40 HB3 -0.33 0.03 0.06 -0.04 1.41 1.13 2dk9A16 LEU 41 H 0.10 0.37 -0.29 -0.55 8.37 8.00 2dk9A16 LEU 41 HA 0.33 0.12 0.33 -0.75 4.35 4.38 2dk9A16 LEU 41 HB2 0.33 0.04 0.11 -0.04 1.64 2.07 2dk9A16 LEU 41 HB3 0.45 -0.02 -0.02 -0.04 1.64 2.00 2dk9A16 LEU 41 HG 0.02 0.13 0.07 -0.04 1.64 1.81 2dk9A16 LEU 41 HD13 0.03 -0.07 -0.11 -0.04 0.93 0.74 2dk9A16 LEU 41 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.64 2dk9A16 VAL 42 H 0.36 0.44 -0.14 -0.55 8.24 8.34 2dk9A16 VAL 42 HA 0.34 0.03 0.35 -0.75 4.13 4.10 2dk9A16 VAL 42 HB 0.27 0.03 0.08 -0.04 2.12 2.46 2dk9A16 VAL 42 HG13 0.18 0.00 -0.07 -0.04 0.97 1.04 2dk9A16 VAL 42 HG23 0.46 -0.05 0.03 -0.04 0.95 1.35 2dk9A16 TYR 43 H 0.33 0.62 -0.26 -0.55 8.29 8.43 2dk9A16 TYR 43 HA 0.12 0.10 0.04 -0.75 4.56 4.07 2dk9A16 TYR 43 HB2 0.16 -0.08 0.04 -0.04 3.06 3.15 2dk9A16 TYR 43 HB3 0.28 0.15 0.07 -0.04 2.98 3.44 2dk9A16 TYR 43 HD2 0.15 0.03 -0.19 -0.04 7.15 7.10 2dk9A16 TYR 43 HE2 0.01 0.08 -0.06 -0.04 6.85 6.84 2dk9A16 ARG 44 H 0.28 0.46 -0.37 -0.55 8.46 8.27 2dk9A16 ARG 44 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 2dk9A16 ARG 44 HB2 0.18 0.10 0.14 -0.04 1.90 2.28 2dk9A16 ARG 44 HB3 0.08 0.09 0.14 -0.04 1.80 2.08 2dk9A16 ARG 44 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.45 2dk9A16 ARG 44 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 2dk9A16 ARG 44 HD2 0.06 0.07 0.09 -0.04 3.22 3.39 2dk9A16 ARG 44 HD3 -0.00 -0.08 0.03 -0.04 3.22 3.13 2dk9A16 LEU 45 H -0.03 0.35 -0.22 -0.55 8.37 7.92 2dk9A16 LEU 45 HA -0.20 0.06 0.55 -0.75 4.35 4.01 2dk9A16 LEU 45 HB2 -0.16 0.04 0.12 -0.04 1.64 1.60 2dk9A16 LEU 45 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.34 2dk9A16 LEU 45 HG -0.98 -0.06 -0.05 -0.04 1.64 0.51 2dk9A16 LEU 45 HD13 -0.38 0.01 0.02 -0.04 0.93 0.53 2dk9A16 LEU 45 HD23 -1.07 0.05 -0.07 -0.04 0.89 -0.24 2dk9A16 GLN 46 H -0.04 0.70 -0.19 -0.55 8.47 8.38 2dk9A16 GLN 46 HA -0.10 0.10 0.68 -0.75 4.36 4.30 2dk9A16 GLN 46 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 2dk9A16 GLN 46 HB3 -0.02 -0.17 0.05 -0.04 2.02 1.83 2dk9A16 GLN 46 HG2 -0.07 0.31 -0.28 -0.04 2.40 2.32 2dk9A16 GLN 46 HG3 -0.04 -0.01 -0.15 -0.04 2.39 2.15 2dk9A16 GLN 46 HE21 -0.04 0.11 -0.00 -0.04 6.97 7.00 2dk9A16 GLN 46 HE22 -0.03 -0.06 0.02 -0.04 7.69 7.58 2dk9A16 PRO 47 HA -0.91 -0.04 0.50 -0.51 4.44 3.49 2dk9A16 PRO 47 HB2 -0.72 -0.07 -0.03 -0.04 2.28 1.42 2dk9A16 PRO 47 HB3 -1.63 0.11 0.07 -0.04 2.02 0.53 2dk9A16 PRO 47 HG2 -0.23 -0.14 0.11 -0.04 2.03 1.73 2dk9A16 PRO 47 HG3 -0.29 0.07 0.06 -0.04 2.03 1.84 2dk9A16 PRO 47 HD2 -0.16 0.03 0.06 -0.04 3.68 3.57 2dk9A16 PRO 47 HD3 -0.23 0.38 -0.20 -0.04 3.65 3.56 2dk9A16 GLY 48 H -0.14 0.20 -0.03 -0.55 8.43 7.91 2dk9A16 GLY 48 HA2 0.01 0.07 0.42 -0.51 4.01 3.99 2dk9A16 GLY 48 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2dk9A16 LEU 49 H -0.01 0.11 -0.60 -0.55 8.37 7.32 2dk9A16 LEU 49 HA 0.08 0.12 0.67 -0.75 4.35 4.47 2dk9A16 LEU 49 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 2dk9A16 LEU 49 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 2dk9A16 LEU 49 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 2dk9A16 LEU 49 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2dk9A16 LEU 49 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.60 2dk9A16 LEU 50 H 0.16 0.50 -0.57 -0.55 8.37 7.91 2dk9A16 LEU 50 HA 0.53 0.04 0.56 -0.75 4.35 4.72 2dk9A16 LEU 50 HB2 0.27 0.22 -0.07 -0.04 1.64 2.02 2dk9A16 LEU 50 HB3 0.40 -0.18 0.05 -0.04 1.64 1.87 2dk9A16 LEU 50 HG 0.31 0.03 0.10 -0.04 1.64 2.03 2dk9A16 LEU 50 HD13 0.13 0.00 -0.39 -0.04 0.93 0.63 2dk9A16 LEU 50 HD23 0.28 -0.03 -0.02 -0.04 0.89 1.07 2dk9A16 GLU 51 H 0.28 0.09 0.01 -0.55 8.60 8.43 2dk9A16 GLU 51 HA 0.14 0.19 0.58 -0.75 4.29 4.45 2dk9A16 GLU 51 HB2 -0.19 -0.03 0.04 -0.04 2.09 1.86 2dk9A16 GLU 51 HB3 -0.07 -0.14 0.19 -0.04 1.99 1.93 2dk9A16 GLU 51 HG2 0.11 0.21 0.15 -0.04 2.34 2.78 2dk9A16 GLU 51 HG3 0.13 0.01 -0.56 -0.04 2.34 1.88 2dk9A16 PRO 52 HA -0.05 0.05 0.32 -0.51 4.44 4.25 2dk9A16 PRO 52 HB2 -0.28 0.06 -0.16 -0.04 2.28 1.87 2dk9A16 PRO 52 HB3 -0.11 0.01 -0.06 -0.04 2.02 1.81 2dk9A16 PRO 52 HG2 -0.44 0.03 -0.02 -0.04 2.03 1.56 2dk9A16 PRO 52 HG3 -0.10 0.18 -0.09 -0.04 2.03 1.98 2dk9A16 PRO 52 HD2 0.15 0.26 -0.03 -0.04 3.68 4.02 2dk9A16 PRO 52 HD3 0.26 0.13 0.06 -0.04 3.65 4.06 2dk9A16 SER 53 H -0.12 0.16 -0.39 -0.55 8.46 7.56 2dk9A16 SER 53 HA -0.08 0.09 0.32 -0.75 4.49 4.07 2dk9A16 SER 53 HB2 -0.07 0.03 0.05 -0.04 3.95 3.92 2dk9A16 SER 53 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.82 2dk9A16 GLU 54 H -0.09 0.25 -0.19 -0.55 8.60 8.02 2dk9A16 GLU 54 HA -0.09 0.11 0.51 -0.75 4.29 4.07 2dk9A16 GLU 54 HB2 -0.16 0.12 0.17 -0.04 2.09 2.18 2dk9A16 GLU 54 HB3 -0.17 -0.01 -0.03 -0.04 1.99 1.74 2dk9A16 GLU 54 HG2 -0.08 0.00 0.03 -0.04 2.34 2.26 2dk9A16 GLU 54 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 2dk9A16 LEU 55 H -0.15 0.39 -0.02 -0.55 8.37 8.05 2dk9A16 LEU 55 HA -0.12 -0.01 0.42 -0.75 4.35 3.88 2dk9A16 LEU 55 HB2 -0.06 0.06 0.01 -0.04 1.64 1.60 2dk9A16 LEU 55 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.54 2dk9A16 LEU 55 HG -0.32 0.02 0.02 -0.04 1.64 1.32 2dk9A16 LEU 55 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2dk9A16 LEU 55 HD23 -0.40 0.00 -0.13 -0.04 0.89 0.33 2dk9A16 GLN 56 H -0.09 0.26 -0.75 -0.55 8.47 7.34 2dk9A16 GLN 56 HA -0.09 0.00 0.35 -0.75 4.36 3.88 2dk9A16 GLN 56 HB2 -0.11 0.10 0.04 -0.04 2.15 2.13 2dk9A16 GLN 56 HB3 -0.08 0.17 0.10 -0.04 2.02 2.17 2dk9A16 GLN 56 HG2 -0.07 -0.03 -0.21 -0.04 2.40 2.05 2dk9A16 GLN 56 HG3 -0.11 -0.09 -0.03 -0.04 2.39 2.13 2dk9A16 GLN 56 HE21 -0.10 -0.05 -0.16 -0.04 6.97 6.62 2dk9A16 GLN 56 HE22 -0.03 0.00 -0.20 -0.04 7.69 7.42 2dk9A16 GLY 57 H -0.07 0.25 -0.17 -0.55 8.43 7.90 2dk9A16 GLY 57 HA2 -0.05 0.19 0.90 -0.51 4.01 4.54 2dk9A16 GLY 57 HA3 -0.05 0.03 0.26 -0.51 4.01 3.74 2dk9A16 LEU 58 H -0.07 0.27 0.05 -0.55 8.37 8.07 2dk9A16 LEU 58 HA -0.05 0.05 0.42 -0.75 4.35 4.02 2dk9A16 LEU 58 HB2 -0.10 0.18 0.13 -0.04 1.64 1.81 2dk9A16 LEU 58 HB3 -0.08 -0.08 -0.08 -0.04 1.64 1.36 2dk9A16 LEU 58 HG -0.06 -0.01 0.08 -0.04 1.64 1.60 2dk9A16 LEU 58 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.77 2dk9A16 LEU 58 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 2dk9A16 GLY 59 H -0.04 0.29 -0.44 -0.55 8.43 7.69 2dk9A16 GLY 59 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 2dk9A16 GLY 59 HA3 -0.02 0.01 0.46 -0.51 4.01 3.95 2dk9A16 ALA 60 H -0.01 0.16 0.14 -0.55 8.40 8.15 2dk9A16 ALA 60 HA -0.00 0.26 0.65 -0.75 4.34 4.49 2dk9A16 ALA 60 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2dk9A16 LEU 61 H 0.01 0.13 0.09 -0.55 8.37 8.06 2dk9A16 LEU 61 HA 0.03 0.08 0.38 -0.75 4.35 4.07 2dk9A16 LEU 61 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 2dk9A16 LEU 61 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 2dk9A16 LEU 61 HG 0.01 0.06 0.02 -0.04 1.64 1.70 2dk9A16 LEU 61 HD13 0.02 0.00 -0.07 -0.04 0.93 0.83 2dk9A16 LEU 61 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2dk9A16 GLU 62 H 0.02 0.05 -0.41 -0.55 8.60 7.71 2dk9A16 GLU 62 HA 0.08 0.07 0.36 -0.75 4.29 4.05 2dk9A16 GLU 62 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 2dk9A16 GLU 62 HB3 -0.02 0.13 -0.13 -0.04 1.99 1.93 2dk9A16 GLU 62 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.27 2dk9A16 GLU 62 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2dk9A16 ALA 63 H 0.02 0.37 -0.34 -0.55 8.40 7.90 2dk9A16 ALA 63 HA 0.07 -0.04 0.42 -0.75 4.34 4.03 2dk9A16 ALA 63 HB3 0.00 0.07 0.15 -0.04 1.41 1.59 2dk9A16 THR 64 H 0.06 0.57 -0.18 -0.55 8.28 8.18 2dk9A16 THR 64 HA 0.07 0.03 0.46 -0.75 4.39 4.19 2dk9A16 THR 64 HB 0.04 -0.04 0.08 -0.04 4.32 4.35 2dk9A16 THR 64 HG23 -0.00 -0.04 0.04 -0.04 1.22 1.18 2dk9A16 ALA 65 H 0.09 0.64 -0.10 -0.55 8.40 8.49 2dk9A16 ALA 65 HA 0.07 -0.02 0.45 -0.75 4.34 4.09 2dk9A16 ALA 65 HB3 0.09 0.03 0.10 -0.04 1.41 1.60 2dk9A16 TRP 66 H 0.29 0.61 -0.15 -0.55 7.97 8.18 2dk9A16 TRP 66 HA 0.03 0.04 0.47 -0.75 4.62 4.41 2dk9A16 TRP 66 HB2 0.02 0.28 0.18 -0.04 3.23 3.67 2dk9A16 TRP 66 HB3 0.03 0.00 0.03 -0.04 3.23 3.25 2dk9A16 TRP 66 HD1 0.02 -0.03 -0.01 -0.04 7.22 7.17 2dk9A16 TRP 66 HE1 0.02 0.00 -0.02 -0.04 10.20 10.16 2dk9A16 TRP 66 HE3 0.05 -0.02 -0.14 -0.04 7.59 7.44 2dk9A16 TRP 66 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 2dk9A16 TRP 66 HZ3 0.06 -0.00 -0.09 -0.04 7.13 7.06 2dk9A16 TRP 66 HH2 0.04 0.06 -0.11 -0.04 7.19 7.13 2dk9A16 ALA 67 H 0.28 0.60 -0.07 -0.55 8.40 8.66 2dk9A16 ALA 67 HA 0.22 0.05 0.42 -0.75 4.34 4.28 2dk9A16 ALA 67 HB3 0.17 0.04 0.06 -0.04 1.41 1.64 2dk9A16 LEU 68 H 0.12 0.55 -0.25 -0.55 8.37 8.23 2dk9A16 LEU 68 HA 0.17 0.01 0.43 -0.75 4.35 4.21 2dk9A16 LEU 68 HB2 0.07 0.11 0.17 -0.04 1.64 1.95 2dk9A16 LEU 68 HB3 0.07 0.04 0.16 -0.04 1.64 1.86 2dk9A16 LEU 68 HG 0.14 0.01 0.06 -0.04 1.64 1.81 2dk9A16 LEU 68 HD13 0.09 -0.04 0.03 -0.04 0.93 0.97 2dk9A16 LEU 68 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2dk9A16 LYS 69 H 0.01 0.50 -0.15 -0.55 8.42 8.22 2dk9A16 LYS 69 HA -0.03 0.03 0.48 -0.75 4.32 4.05 2dk9A16 LYS 69 HB2 -0.06 0.00 0.17 -0.04 1.87 1.94 2dk9A16 LYS 69 HB3 -0.21 0.08 0.21 -0.04 1.79 1.82 2dk9A16 LYS 69 HG2 -0.18 0.02 -0.18 -0.04 1.46 1.09 2dk9A16 LYS 69 HG3 -0.08 -0.03 0.05 -0.04 1.46 1.36 2dk9A16 LYS 69 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.54 2dk9A16 LYS 69 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 2dk9A16 LYS 69 HE2 -0.22 0.02 -0.04 -0.04 2.99 2.70 2dk9A16 LYS 69 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 2dk9A16 VAL 70 H -0.16 0.64 -0.01 -0.55 8.24 8.17 2dk9A16 VAL 70 HA -0.17 0.04 0.49 -0.75 4.13 3.73 2dk9A16 VAL 70 HB -0.05 0.00 0.12 -0.04 2.12 2.15 2dk9A16 VAL 70 HG13 -0.09 0.03 0.06 -0.04 0.97 0.92 2dk9A16 VAL 70 HG23 -0.80 -0.06 0.06 -0.04 0.95 0.11 2dk9A16 ALA 71 H 0.06 0.59 -0.18 -0.55 8.40 8.32 2dk9A16 ALA 71 HA 0.10 0.04 0.41 -0.75 4.34 4.13 2dk9A16 ALA 71 HB3 0.28 -0.00 0.12 -0.04 1.41 1.77 2dk9A16 GLU 72 H 0.05 0.47 -0.23 -0.55 8.60 8.33 2dk9A16 GLU 72 HA -0.02 -0.22 0.56 -0.75 4.29 3.86 2dk9A16 GLU 72 HB2 -0.00 -0.06 -0.02 -0.04 2.09 1.96 2dk9A16 GLU 72 HB3 0.03 0.12 0.18 -0.04 1.99 2.28 2dk9A16 GLU 72 HG2 0.01 0.17 0.33 -0.04 2.34 2.81 2dk9A16 GLU 72 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 2dk9A16 ASN 73 H -0.03 0.37 -0.22 -0.55 8.53 8.11 2dk9A16 ASN 73 HA -0.04 0.03 0.45 -0.75 4.76 4.44 2dk9A16 ASN 73 HB2 -0.09 0.12 0.25 -0.04 2.88 3.12 2dk9A16 ASN 73 HB3 -0.07 -0.00 -0.02 -0.04 2.79 2.65 2dk9A16 ASN 73 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.96 2dk9A16 ASN 73 HD22 -0.05 -0.06 0.00 -0.04 7.74 7.59 2dk9A16 GLU 74 H -0.03 0.80 -0.02 -0.55 8.60 8.80 2dk9A16 GLU 74 HA -0.03 0.05 0.57 -0.75 4.29 4.13 2dk9A16 GLU 74 HB2 -0.01 0.21 0.13 -0.04 2.09 2.37 2dk9A16 GLU 74 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.84 2dk9A16 GLU 74 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2dk9A16 GLU 74 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 2dk9A16 LEU 75 H -0.03 0.51 0.02 -0.55 8.37 8.32 2dk9A16 LEU 75 HA -0.06 0.16 0.77 -0.75 4.35 4.46 2dk9A16 LEU 75 HB2 -0.13 -0.08 0.09 -0.04 1.64 1.48 2dk9A16 LEU 75 HB3 -0.13 -0.05 0.02 -0.04 1.64 1.44 2dk9A16 LEU 75 HG -0.03 0.01 0.08 -0.04 1.64 1.66 2dk9A16 LEU 75 HD13 -0.12 -0.05 -0.01 -0.04 0.93 0.71 2dk9A16 LEU 75 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 2dk9A16 GLY 76 H -0.05 0.12 0.10 -0.55 8.43 8.06 2dk9A16 GLY 76 HA2 -0.04 0.22 0.36 -0.51 4.01 4.05 2dk9A16 GLY 76 HA3 -0.04 0.11 0.72 -0.51 4.01 4.29 2dk9A16 ILE 77 H -0.09 0.06 0.04 -0.55 8.25 7.71 2dk9A16 ILE 77 HA -0.21 0.12 0.68 -0.75 4.18 4.02 2dk9A16 ILE 77 HB -0.15 -0.06 -0.06 -0.04 1.89 1.58 2dk9A16 ILE 77 HG12 -0.23 -0.03 -0.20 -0.04 1.49 0.99 2dk9A16 ILE 77 HG13 -0.56 -0.03 -0.12 -0.04 1.21 0.46 2dk9A16 ILE 77 HG23 -0.64 0.01 -0.18 -0.04 0.93 0.08 2dk9A16 ILE 77 HD13 -0.27 0.04 -0.21 -0.04 0.88 0.39 2dk9A16 THR 78 H -0.09 0.15 0.12 -0.55 8.28 7.92 2dk9A16 THR 78 HA 0.00 0.11 0.49 -0.75 4.39 4.24 2dk9A16 THR 78 HB 0.05 -0.04 0.10 -0.04 4.32 4.39 2dk9A16 THR 78 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 2dk9A16 PRO 79 HA 0.20 -0.01 0.35 -0.51 4.44 4.46 2dk9A16 PRO 79 HB2 0.08 -0.01 -0.06 -0.04 2.28 2.25 2dk9A16 PRO 79 HB3 0.12 -0.00 0.07 -0.04 2.02 2.17 2dk9A16 PRO 79 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 2dk9A16 PRO 79 HG3 0.08 0.10 0.08 -0.04 2.03 2.26 2dk9A16 PRO 79 HD2 0.04 0.06 0.18 -0.04 3.68 3.91 2dk9A16 PRO 79 HD3 0.03 0.29 0.28 -0.04 3.65 4.21 2dk9A16 VAL 80 H 0.32 0.03 0.20 -0.55 8.24 8.23 2dk9A16 VAL 80 HA 0.09 0.26 0.88 -0.75 4.13 4.60 2dk9A16 VAL 80 HB 0.29 -0.06 0.02 -0.04 2.12 2.33 2dk9A16 VAL 80 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.98 2dk9A16 VAL 80 HG23 0.05 0.05 -0.13 -0.04 0.95 0.88 2dk9A16 VAL 81 H 0.17 0.07 0.14 -0.55 8.24 8.07 2dk9A16 VAL 81 HA 0.02 0.18 0.71 -0.75 4.13 4.29 2dk9A16 VAL 81 HB -0.05 -0.03 0.00 -0.04 2.12 2.00 2dk9A16 VAL 81 HG13 0.00 -0.00 -0.27 -0.04 0.97 0.66 2dk9A16 VAL 81 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.67 2dk9A16 SER 82 H -0.00 0.15 0.11 -0.55 8.46 8.16 2dk9A16 SER 82 HA 0.01 0.19 0.53 -0.75 4.49 4.47 2dk9A16 SER 82 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2dk9A16 SER 82 HB3 0.01 0.15 0.09 -0.04 3.93 4.13 2dk9A16 ALA 83 H 0.01 0.24 0.17 -0.55 8.40 8.27 2dk9A16 ALA 83 HA -0.03 0.13 0.37 -0.75 4.34 4.06 2dk9A16 ALA 83 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2dk9A16 GLN 84 H 0.00 0.11 -0.12 -0.55 8.47 7.92 2dk9A16 GLN 84 HA 0.00 0.10 0.34 -0.75 4.36 4.05 2dk9A16 GLN 84 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 2dk9A16 GLN 84 HB3 -0.00 0.08 -0.10 -0.04 2.02 1.95 2dk9A16 GLN 84 HG2 0.00 0.06 0.00 -0.04 2.40 2.43 2dk9A16 GLN 84 HG3 0.01 -0.01 0.04 -0.04 2.39 2.38 2dk9A16 GLN 84 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 2dk9A16 GLN 84 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 2dk9A16 ALA 85 H -0.02 0.07 -0.47 -0.55 8.40 7.44 2dk9A16 ALA 85 HA -0.02 0.10 0.37 -0.75 4.34 4.04 2dk9A16 ALA 85 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 2dk9A16 VAL 86 H -0.06 0.44 -0.15 -0.55 8.24 7.93 2dk9A16 VAL 86 HA -0.13 -0.01 0.34 -0.75 4.13 3.57 2dk9A16 VAL 86 HB -0.06 0.09 0.10 -0.04 2.12 2.22 2dk9A16 VAL 86 HG13 -0.14 0.02 -0.06 -0.04 0.97 0.74 2dk9A16 VAL 86 HG23 -0.19 0.01 -0.12 -0.04 0.95 0.61 2dk9A16 VAL 87 H -0.01 0.62 -0.10 -0.55 8.24 8.21 2dk9A16 VAL 87 HA 0.04 0.15 0.38 -0.75 4.13 3.96 2dk9A16 VAL 87 HB 0.01 0.02 0.04 -0.04 2.12 2.15 2dk9A16 VAL 87 HG13 0.02 0.05 0.04 -0.04 0.97 1.04 2dk9A16 VAL 87 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 2dk9A16 ALA 88 H -0.00 0.27 -0.47 -0.55 8.40 7.64 2dk9A16 ALA 88 HA 0.01 0.10 0.56 -0.75 4.34 4.26 2dk9A16 ALA 88 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2dk9A16 GLY 89 H -0.01 0.29 -0.47 -0.55 8.43 7.70 2dk9A16 GLY 89 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 2dk9A16 GLY 89 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 2dk9A16 SER 90 H -0.03 0.34 -0.25 -0.55 8.46 7.97 2dk9A16 SER 90 HA -0.02 0.22 0.80 -0.75 4.49 4.74 2dk9A16 SER 90 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 2dk9A16 SER 90 HB3 -0.01 -0.03 0.21 -0.04 3.93 4.05 2dk9A16 ASP 91 H -0.06 0.17 -0.60 -0.55 8.40 7.37 2dk9A16 ASP 91 HA -0.04 0.15 0.50 -0.75 4.63 4.49 2dk9A16 ASP 91 HB2 -0.06 -0.03 -0.22 -0.04 2.71 2.35 2dk9A16 ASP 91 HB3 -0.06 -0.16 0.15 -0.04 2.70 2.59 2dk9A16 PRO 92 HA -0.09 0.14 0.41 -0.51 4.44 4.38 2dk9A16 PRO 92 HB2 -0.03 0.01 0.05 -0.04 2.28 2.28 2dk9A16 PRO 92 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 2dk9A16 PRO 92 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 2dk9A16 PRO 92 HG3 -0.02 0.16 0.11 -0.04 2.03 2.23 2dk9A16 PRO 92 HD2 -0.03 0.12 0.08 -0.04 3.68 3.81 2dk9A16 PRO 92 HD3 -0.03 0.16 -0.02 -0.04 3.65 3.71 2dk9A16 LEU 93 H -0.04 0.17 -0.19 -0.55 8.37 7.77 2dk9A16 LEU 93 HA -0.03 0.09 0.38 -0.75 4.35 4.04 2dk9A16 LEU 93 HB2 -0.02 0.00 0.09 -0.04 1.64 1.66 2dk9A16 LEU 93 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.58 2dk9A16 LEU 93 HG -0.02 0.05 0.00 -0.04 1.64 1.64 2dk9A16 LEU 93 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2dk9A16 LEU 93 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2dk9A16 GLY 94 H -0.05 0.13 -0.33 -0.55 8.43 7.63 2dk9A16 GLY 94 HA2 -0.01 0.09 0.38 -0.51 4.01 3.96 2dk9A16 GLY 94 HA3 -0.05 0.07 0.25 -0.51 4.01 3.77 2dk9A16 LEU 95 H -0.14 0.38 -0.25 -0.55 8.37 7.81 2dk9A16 LEU 95 HA -0.34 0.01 0.37 -0.75 4.35 3.65 2dk9A16 LEU 95 HB2 -0.24 0.16 0.19 -0.04 1.64 1.71 2dk9A16 LEU 95 HB3 -0.41 -0.01 -0.05 -0.04 1.64 1.13 2dk9A16 LEU 95 HG -0.71 0.02 -0.06 -0.04 1.64 0.85 2dk9A16 LEU 95 HD13 -1.36 -0.01 -0.02 -0.04 0.93 -0.51 2dk9A16 LEU 95 HD23 -0.31 -0.04 -0.11 -0.04 0.89 0.39 2dk9A16 ILE 96 H -0.08 0.44 -0.18 -0.55 8.25 7.88 2dk9A16 ILE 96 HA -0.00 0.03 0.41 -0.75 4.18 3.86 2dk9A16 ILE 96 HB -0.02 0.12 0.11 -0.04 1.89 2.06 2dk9A16 ILE 96 HG12 -0.04 0.29 0.12 -0.04 1.49 1.82 2dk9A16 ILE 96 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 2dk9A16 ILE 96 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.83 2dk9A16 ILE 96 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.78 2dk9A16 ALA 97 H -0.01 0.41 -0.19 -0.55 8.40 8.07 2dk9A16 ALA 97 HA 0.00 0.05 0.42 -0.75 4.34 4.06 2dk9A16 ALA 97 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 2dk9A16 TYR 98 H 0.10 0.48 -0.25 -0.55 8.29 8.06 2dk9A16 TYR 98 HA 0.08 0.06 0.42 -0.75 4.56 4.37 2dk9A16 TYR 98 HB2 -0.12 0.11 0.11 -0.04 3.06 3.13 2dk9A16 TYR 98 HB3 -0.19 0.06 0.08 -0.04 2.98 2.89 2dk9A16 TYR 98 HD2 -0.20 -0.02 -0.11 -0.04 7.15 6.78 2dk9A16 TYR 98 HE2 -0.54 -0.08 0.00 -0.04 6.85 6.20 2dk9A16 LEU 99 H 0.10 0.53 -0.12 -0.55 8.37 8.33 2dk9A16 LEU 99 HA 0.23 0.02 0.36 -0.75 4.35 4.20 2dk9A16 LEU 99 HB2 0.11 0.13 0.16 -0.04 1.64 2.00 2dk9A16 LEU 99 HB3 0.21 0.01 -0.06 -0.04 1.64 1.75 2dk9A16 LEU 99 HG 0.26 -0.04 -0.00 -0.04 1.64 1.81 2dk9A16 LEU 99 HD13 0.21 -0.01 -0.07 -0.04 0.93 1.02 2dk9A16 LEU 99 HD23 0.54 0.01 -0.03 -0.04 0.89 1.36 2dk9A16 SER 100 H 0.07 0.40 -0.36 -0.55 8.46 8.02 2dk9A16 SER 100 HA -0.01 0.01 0.38 -0.75 4.49 4.13 2dk9A16 SER 100 HB2 0.00 0.16 0.17 -0.04 3.95 4.24 2dk9A16 SER 100 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 2dk9A16 HIS 101 H 0.14 0.40 -0.26 -0.55 8.41 8.14 2dk9A16 HIS 101 HA 0.01 0.05 0.46 -0.75 4.63 4.40 2dk9A16 HIS 101 HB2 -0.05 0.09 0.16 -0.04 3.26 3.41 2dk9A16 HIS 101 HB3 -0.04 0.03 0.06 -0.04 3.20 3.21 2dk9A16 HIS 101 HD2 -0.06 0.03 -0.02 -0.04 6.97 6.88 2dk9A16 HIS 101 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 2dk9A16 PHE 102 H 0.33 0.52 -0.07 -0.55 8.34 8.57 2dk9A16 PHE 102 HA 0.05 0.06 0.41 -0.75 4.62 4.39 2dk9A16 PHE 102 HB2 0.03 0.06 0.12 -0.04 3.15 3.32 2dk9A16 PHE 102 HB3 -0.39 0.01 -0.08 -0.04 3.06 2.56 2dk9A16 PHE 102 HD2 -0.30 0.02 -0.07 -0.04 7.28 6.89 2dk9A16 PHE 102 HE2 0.07 -0.00 -0.09 -0.04 7.38 7.32 2dk9A16 PHE 102 HZ 0.22 -0.00 -0.06 -0.04 7.32 7.44 2dk9A16 HIS 103 H 0.25 0.64 -0.20 -0.55 8.41 8.56 2dk9A16 HIS 103 HA 0.21 0.02 0.36 -0.75 4.63 4.47 2dk9A16 HIS 103 HB2 -0.25 0.20 0.12 -0.04 3.26 3.29 2dk9A16 HIS 103 HB3 -0.18 0.06 0.04 -0.04 3.20 3.07 2dk9A16 HIS 103 HD2 -1.31 -0.03 -0.05 -0.04 6.97 5.53 2dk9A16 HIS 103 HE1 -0.56 0.01 -0.03 -0.04 7.75 7.12 2dk9A16 SER 104 H 0.17 0.42 -0.31 -0.55 8.46 8.18 2dk9A16 SER 104 HA 0.10 0.00 0.38 -0.75 4.49 4.22 2dk9A16 SER 104 HB2 0.13 0.19 0.19 -0.04 3.95 4.42 2dk9A16 SER 104 HB3 0.08 -0.01 -0.03 -0.04 3.93 3.93 2dk9A16 ALA 105 H 0.18 0.33 -0.27 -0.55 8.40 8.10 2dk9A16 ALA 105 HA 0.09 0.08 0.45 -0.75 4.34 4.21 2dk9A16 ALA 105 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2dk9A16 PHE 106 H 0.53 0.62 -0.08 -0.55 8.34 8.86 2dk9A16 PHE 106 HA 0.09 0.01 0.38 -0.75 4.62 4.34 2dk9A16 PHE 106 HB2 0.35 0.03 0.12 -0.04 3.15 3.61 2dk9A16 PHE 106 HB3 0.28 -0.03 -0.02 -0.04 3.06 3.26 2dk9A16 PHE 106 HD2 0.04 0.00 -0.00 -0.04 7.28 7.27 2dk9A16 PHE 106 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2dk9A16 PHE 106 HZ 0.33 -0.10 -0.36 -0.04 7.32 7.15 2dk9A16 LYS 107 H 0.28 0.49 -0.36 -0.55 8.42 8.28 2dk9A16 LYS 107 HA 0.20 0.02 0.45 -0.75 4.32 4.23 2dk9A16 LYS 107 HB2 0.20 0.25 0.17 -0.04 1.87 2.44 2dk9A16 LYS 107 HB3 0.11 -0.01 -0.04 -0.04 1.79 1.81 2dk9A16 LYS 107 HG2 0.22 -0.03 0.02 -0.04 1.46 1.63 2dk9A16 LYS 107 HG3 0.10 -0.07 -0.01 -0.04 1.46 1.44 2dk9A16 LYS 107 HD2 0.08 0.04 0.00 -0.04 1.69 1.77 2dk9A16 LYS 107 HD3 0.12 -0.00 0.07 -0.04 1.68 1.83 2dk9A16 LYS 107 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 2dk9A16 LYS 107 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 2dk9A16 SER 108 H 0.11 0.31 -0.36 -0.55 8.46 7.97 2dk9A16 SER 108 HA 0.05 0.11 0.72 -0.75 4.49 4.62 2dk9A16 SER 108 HB2 0.05 0.12 0.15 -0.04 3.95 4.23 2dk9A16 SER 108 HB3 0.03 -0.04 0.23 -0.04 3.93 4.11 2dk9A16 MET 109 H 0.06 0.28 -0.84 -0.55 8.47 7.41 2dk9A16 MET 109 HA -0.01 0.01 0.21 -0.75 4.52 3.97 2dk9A16 MET 109 HB2 -0.02 0.22 -0.36 -0.04 2.15 1.95 2dk9A16 MET 109 HB3 -0.10 -0.05 0.03 -0.04 2.03 1.87 2dk9A16 MET 109 HG2 -0.05 -0.08 0.09 -0.04 2.63 2.55 2dk9A16 MET 109 HG3 -0.02 0.09 0.30 -0.04 2.56 2.89 2dk9A16 MET 109 HE3 -0.05 -0.01 0.03 -0.04 2.10 2.02