============================================================================= 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 21.746 -13.742 -13.107 -99.200 -91.000 HIS 4 0.900 19.221 -8.741 -15.040 -99.200 -91.000 HIS 5 0.900 22.765 -10.463 -6.486 -99.200 -91.000 HIS 6 0.900 21.728 -4.546 -6.696 -99.200 -91.000 HIS 7 0.900 12.418 -7.843 -5.695 -99.200 -91.000 HIS 8 0.900 15.381 -0.939 -4.180 -99.200 -91.000 TRP 21 1.040 -11.374 -2.088 -5.018 -99.200 -91.000 TRP6 21 1.020 -12.648 -0.887 -3.437 -99.200 -91.000 TYR 29 0.840 -19.405 10.141 -8.761 -99.200 -91.000 HIS 33 0.900 -9.139 12.399 -14.492 -99.200 -91.000 TRP 41 1.040 -7.385 11.025 -1.103 -99.200 -91.000 TRP6 41 1.020 -9.140 9.503 -0.687 -99.200 -91.000 TYR 52 0.840 -24.540 10.883 -5.574 -99.200 -91.000 TRP 75 1.040 -22.553 17.657 5.127 -99.200 -91.000 TRP6 75 1.020 -23.430 16.346 3.372 -99.200 -91.000 TYR 107 0.840 -12.145 6.930 6.994 -99.200 -91.000 HIS 110 0.900 -14.692 0.419 8.600 -99.200 -91.000 PHE 111 1.000 -14.905 5.152 3.878 -99.200 -91.000 HIS 112 0.900 -11.032 -3.067 -1.287 -99.200 -91.000 PHE 115 1.000 -17.419 1.533 0.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk9A7 MET -8 HA 0.05 -0.07 0.19 -0.75 4.52 3.94 2dk9A7 MET -8 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 2dk9A7 MET -8 HB3 0.05 -0.02 0.12 -0.04 2.03 2.14 2dk9A7 MET -8 HG2 0.04 -0.00 0.01 -0.04 2.63 2.63 2dk9A7 MET -8 HG3 0.03 -0.00 -0.00 -0.04 2.56 2.54 2dk9A7 MET -8 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 2dk9A7 GLY -7 H 0.08 0.19 0.08 -0.55 8.43 8.24 2dk9A7 GLY -7 HA2 0.08 0.13 0.82 -0.51 4.01 4.53 2dk9A7 GLY -7 HA3 0.17 0.02 0.22 -0.51 4.01 3.92 2dk9A7 HIS -6 H -0.27 0.20 0.12 -0.55 8.41 7.92 2dk9A7 HIS -6 HA 0.04 0.18 0.94 -0.75 4.63 5.04 2dk9A7 HIS -6 HB2 -0.27 0.02 0.01 -0.04 3.26 2.98 2dk9A7 HIS -6 HB3 -0.07 0.03 -0.03 -0.04 3.20 3.09 2dk9A7 HIS -6 HD2 -0.04 0.03 -0.01 -0.04 6.97 6.91 2dk9A7 HIS -6 HE1 -0.08 0.01 0.03 -0.04 7.75 7.66 2dk9A7 HIS -5 H 0.29 0.16 0.10 -0.55 8.41 8.41 2dk9A7 HIS -5 HA 0.08 0.01 0.40 -0.75 4.63 4.37 2dk9A7 HIS -5 HB2 0.03 0.11 0.06 -0.04 3.26 3.42 2dk9A7 HIS -5 HB3 0.05 0.12 0.11 -0.04 3.20 3.44 2dk9A7 HIS -5 HD2 0.06 0.02 -0.01 -0.04 6.97 6.99 2dk9A7 HIS -5 HE1 0.05 0.00 0.01 -0.04 7.75 7.76 2dk9A7 HIS -4 H 0.05 0.33 0.44 -0.55 8.41 8.68 2dk9A7 HIS -4 HA -0.01 0.00 0.36 -0.75 4.63 4.23 2dk9A7 HIS -4 HB2 0.06 -0.04 -0.66 -0.04 3.26 2.58 2dk9A7 HIS -4 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 2dk9A7 HIS -4 HD2 -0.12 -0.10 0.09 -0.04 6.97 6.80 2dk9A7 HIS -4 HE1 -0.06 0.05 -0.01 -0.04 7.75 7.69 2dk9A7 HIS -3 H 0.17 0.02 0.11 -0.55 8.41 8.17 2dk9A7 HIS -3 HA 0.10 -0.02 0.37 -0.75 4.63 4.32 2dk9A7 HIS -3 HB2 0.10 0.27 -0.07 -0.04 3.26 3.52 2dk9A7 HIS -3 HB3 0.14 -0.11 0.07 -0.04 3.20 3.26 2dk9A7 HIS -3 HD2 0.08 -0.03 0.01 -0.04 6.97 6.99 2dk9A7 HIS -3 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 2dk9A7 HIS -2 H 0.13 0.16 0.08 -0.55 8.41 8.23 2dk9A7 HIS -2 HA 0.07 0.10 0.48 -0.75 4.63 4.53 2dk9A7 HIS -2 HB2 0.02 0.14 -0.37 -0.04 3.26 3.01 2dk9A7 HIS -2 HB3 -0.04 -0.05 -0.02 -0.04 3.20 3.05 2dk9A7 HIS -2 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 2dk9A7 HIS -2 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.65 2dk9A7 HIS -1 H 0.13 0.26 0.03 -0.55 8.41 8.29 2dk9A7 HIS -1 HA 0.14 0.12 0.87 -0.75 4.63 5.01 2dk9A7 HIS -1 HB2 0.04 0.04 0.11 -0.04 3.26 3.41 2dk9A7 HIS -1 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 2dk9A7 HIS -1 HD2 0.07 -0.01 -0.19 -0.04 6.97 6.80 2dk9A7 HIS -1 HE1 0.04 0.00 0.01 -0.04 7.75 7.76 2dk9A7 MET 0 H 0.15 0.21 -0.08 -0.55 8.47 8.20 2dk9A7 MET 0 HA 0.11 -0.05 0.46 -0.75 4.52 4.28 2dk9A7 MET 0 HB2 0.28 -0.01 -0.36 -0.04 2.15 2.01 2dk9A7 MET 0 HB3 0.16 0.02 0.11 -0.04 2.03 2.29 2dk9A7 MET 0 HG2 0.08 -0.16 0.12 -0.04 2.63 2.63 2dk9A7 MET 0 HG3 0.08 0.24 0.19 -0.04 2.56 3.03 2dk9A7 MET 0 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 2dk9A7 GLY 1 H 0.07 0.01 0.13 -0.55 8.43 8.09 2dk9A7 GLY 1 HA2 0.02 0.28 0.80 -0.51 4.01 4.61 2dk9A7 GLY 1 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 2dk9A7 SER 2 H 0.04 0.19 0.17 -0.55 8.46 8.32 2dk9A7 SER 2 HA 0.03 0.21 0.75 -0.75 4.49 4.72 2dk9A7 SER 2 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2dk9A7 SER 2 HB3 0.02 0.06 0.19 -0.04 3.93 4.16 2dk9A7 ALA 3 H 0.05 -0.14 -0.40 -0.55 8.40 7.36 2dk9A7 ALA 3 HA 0.04 0.30 0.94 -0.75 4.34 4.86 2dk9A7 ALA 3 HB3 0.05 0.04 0.00 -0.04 1.41 1.45 2dk9A7 GLY 4 H 0.05 -0.06 -0.03 -0.55 8.43 7.83 2dk9A7 GLY 4 HA2 0.04 0.21 0.57 -0.51 4.01 4.32 2dk9A7 GLY 4 HA3 0.05 0.13 0.26 -0.51 4.01 3.94 2dk9A7 THR 5 H 0.04 0.07 -0.14 -0.55 8.28 7.70 2dk9A7 THR 5 HA 0.04 0.19 0.51 -0.75 4.39 4.37 2dk9A7 THR 5 HB 0.02 0.06 -0.00 -0.04 4.32 4.35 2dk9A7 THR 5 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 2dk9A7 GLN 6 H 0.04 0.07 -0.29 -0.55 8.47 7.74 2dk9A7 GLN 6 HA 0.05 0.10 0.35 -0.75 4.36 4.11 2dk9A7 GLN 6 HB2 0.04 0.07 -0.02 -0.04 2.15 2.20 2dk9A7 GLN 6 HB3 0.06 0.02 -0.05 -0.04 2.02 2.01 2dk9A7 GLN 6 HG2 0.04 0.00 0.01 -0.04 2.40 2.41 2dk9A7 GLN 6 HG3 0.03 -0.05 -0.00 -0.04 2.39 2.33 2dk9A7 GLN 6 HE21 0.02 -0.03 0.02 -0.04 6.97 6.93 2dk9A7 GLN 6 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2dk9A7 GLU 7 H 0.05 0.15 -0.60 -0.55 8.60 7.66 2dk9A7 GLU 7 HA 0.06 0.05 0.37 -0.75 4.29 4.02 2dk9A7 GLU 7 HB2 0.05 0.30 0.18 -0.04 2.09 2.58 2dk9A7 GLU 7 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 2dk9A7 GLU 7 HG2 0.04 0.01 0.00 -0.04 2.34 2.35 2dk9A7 GLU 7 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.31 2dk9A7 GLU 8 H 0.06 0.33 -0.26 -0.55 8.60 8.19 2dk9A7 GLU 8 HA 0.09 0.06 0.39 -0.75 4.29 4.08 2dk9A7 GLU 8 HB2 0.08 0.00 0.05 -0.04 2.09 2.19 2dk9A7 GLU 8 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 2dk9A7 GLU 8 HG2 0.05 0.02 0.23 -0.04 2.34 2.61 2dk9A7 GLU 8 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 2dk9A7 LEU 9 H 0.09 0.26 -0.46 -0.55 8.37 7.71 2dk9A7 LEU 9 HA 0.12 0.10 0.44 -0.75 4.35 4.26 2dk9A7 LEU 9 HB2 0.10 0.08 0.12 -0.04 1.64 1.90 2dk9A7 LEU 9 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 2dk9A7 LEU 9 HG 0.06 0.26 0.04 -0.04 1.64 1.96 2dk9A7 LEU 9 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 2dk9A7 LEU 9 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2dk9A7 LEU 10 H 0.12 0.55 -0.06 -0.55 8.37 8.44 2dk9A7 LEU 10 HA 0.19 -0.00 0.35 -0.75 4.35 4.14 2dk9A7 LEU 10 HB2 0.11 0.15 0.11 -0.04 1.64 1.97 2dk9A7 LEU 10 HB3 0.09 0.07 -0.06 -0.04 1.64 1.70 2dk9A7 LEU 10 HG 0.20 -0.04 -0.13 -0.04 1.64 1.64 2dk9A7 LEU 10 HD13 0.11 -0.02 -0.22 -0.04 0.93 0.77 2dk9A7 LEU 10 HD23 0.08 -0.04 -0.22 -0.04 0.89 0.67 2dk9A7 ARG 11 H 0.11 0.53 -0.23 -0.55 8.46 8.32 2dk9A7 ARG 11 HA 0.05 0.04 0.38 -0.75 4.34 4.05 2dk9A7 ARG 11 HB2 0.11 0.07 0.13 -0.04 1.90 2.17 2dk9A7 ARG 11 HB3 0.08 -0.01 -0.03 -0.04 1.80 1.80 2dk9A7 ARG 11 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 2dk9A7 ARG 11 HG3 0.06 0.18 0.01 -0.04 1.67 1.88 2dk9A7 ARG 11 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.12 2dk9A7 ARG 11 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2dk9A7 TRP 12 H 0.27 0.40 -0.30 -0.55 7.97 7.79 2dk9A7 TRP 12 HA -0.02 0.05 0.43 -0.75 4.62 4.33 2dk9A7 TRP 12 HB2 -0.05 0.08 0.14 -0.04 3.23 3.35 2dk9A7 TRP 12 HB3 -0.12 0.07 0.13 -0.04 3.23 3.26 2dk9A7 TRP 12 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.17 2dk9A7 TRP 12 HE1 0.08 0.04 -0.02 -0.04 10.20 10.27 2dk9A7 TRP 12 HE3 -0.12 0.01 -0.26 -0.04 7.59 7.18 2dk9A7 TRP 12 HZ2 0.24 0.08 -0.06 -0.04 7.44 7.66 2dk9A7 TRP 12 HZ3 0.23 -0.03 -0.10 -0.04 7.13 7.19 2dk9A7 TRP 12 HH2 0.52 0.06 -0.01 -0.04 7.19 7.72 2dk9A7 CYS 13 H 0.31 0.46 -0.19 -0.55 8.50 8.53 2dk9A7 CYS 13 HA 0.16 0.05 0.38 -0.75 4.58 4.41 2dk9A7 CYS 13 HB2 0.32 0.13 0.12 -0.04 2.97 3.50 2dk9A7 CYS 13 HB3 0.16 0.03 0.00 -0.04 2.97 3.12 2dk9A7 GLN 14 H 0.03 0.59 -0.17 -0.55 8.47 8.37 2dk9A7 GLN 14 HA -0.06 -0.08 0.37 -0.75 4.36 3.84 2dk9A7 GLN 14 HB2 -0.02 0.20 0.18 -0.04 2.15 2.47 2dk9A7 GLN 14 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 2dk9A7 GLN 14 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.16 2dk9A7 GLN 14 HG3 -0.06 -0.15 0.03 -0.04 2.39 2.18 2dk9A7 GLN 14 HE21 -0.04 0.07 -0.04 -0.04 6.97 6.93 2dk9A7 GLN 14 HE22 -0.05 -0.07 -0.04 -0.04 7.69 7.49 2dk9A7 GLU 15 H -0.13 0.36 -0.39 -0.55 8.60 7.89 2dk9A7 GLU 15 HA -0.12 0.01 0.45 -0.75 4.29 3.88 2dk9A7 GLU 15 HB2 -0.20 0.12 0.21 -0.04 2.09 2.18 2dk9A7 GLU 15 HB3 -0.38 0.04 0.02 -0.04 1.99 1.64 2dk9A7 GLU 15 HG2 -0.11 -0.03 0.01 -0.04 2.34 2.17 2dk9A7 GLU 15 HG3 -0.11 -0.00 0.06 -0.04 2.34 2.24 2dk9A7 GLN 16 H -0.45 0.46 -0.08 -0.55 8.47 7.86 2dk9A7 GLN 16 HA -0.30 0.09 0.46 -0.75 4.36 3.87 2dk9A7 GLN 16 HB2 -0.43 0.03 0.13 -0.04 2.15 1.84 2dk9A7 GLN 16 HB3 -0.29 -0.02 0.02 -0.04 2.02 1.69 2dk9A7 GLN 16 HG2 -1.58 0.05 0.05 -0.04 2.40 0.88 2dk9A7 GLN 16 HG3 -1.63 -0.06 -0.02 -0.04 2.39 0.64 2dk9A7 GLN 16 HE21 -0.37 -0.05 -0.05 -0.04 6.97 6.46 2dk9A7 GLN 16 HE22 -0.05 0.06 -0.04 -0.04 7.69 7.62 2dk9A7 THR 17 H -0.12 0.40 -0.34 -0.55 8.28 7.67 2dk9A7 THR 17 HA 0.08 0.13 0.59 -0.75 4.39 4.44 2dk9A7 THR 17 HB -0.06 0.01 0.03 -0.04 4.32 4.25 2dk9A7 THR 17 HG23 -0.09 -0.06 0.05 -0.04 1.22 1.07 2dk9A7 ALA 18 H -0.05 0.27 -0.65 -0.55 8.40 7.43 2dk9A7 ALA 18 HA 0.03 -0.06 0.65 -0.75 4.34 4.21 2dk9A7 ALA 18 HB3 -0.05 0.07 0.13 -0.04 1.41 1.52 2dk9A7 GLY 19 H 0.03 0.13 0.16 -0.55 8.43 8.21 2dk9A7 GLY 19 HA2 -0.09 -0.02 0.30 -0.51 4.01 3.69 2dk9A7 GLY 19 HA3 -0.22 0.22 0.63 -0.51 4.01 4.13 2dk9A7 TYR 20 H 0.19 0.23 0.07 -0.55 8.29 8.24 2dk9A7 TYR 20 HA -0.01 0.20 0.72 -0.75 4.56 4.71 2dk9A7 TYR 20 HB2 -0.03 -0.06 0.13 -0.04 3.06 3.06 2dk9A7 TYR 20 HB3 -0.04 0.02 0.01 -0.04 2.98 2.92 2dk9A7 TYR 20 HD2 -0.04 0.09 -0.03 -0.04 7.15 7.13 2dk9A7 TYR 20 HE2 0.05 0.05 -0.09 -0.04 6.85 6.83 2dk9A7 PRO 21 HA 0.01 0.02 0.41 -0.51 4.44 4.36 2dk9A7 PRO 21 HB2 -0.01 0.00 0.10 -0.04 2.28 2.34 2dk9A7 PRO 21 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2dk9A7 PRO 21 HG2 -0.01 0.02 0.11 -0.04 2.03 2.12 2dk9A7 PRO 21 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2dk9A7 PRO 21 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2dk9A7 PRO 21 HD3 -0.02 0.37 0.39 -0.04 3.65 4.35 2dk9A7 GLY 22 H -0.05 0.19 0.15 -0.55 8.43 8.17 2dk9A7 GLY 22 HA2 -0.16 -0.01 0.33 -0.51 4.01 3.66 2dk9A7 GLY 22 HA3 -0.07 0.20 0.80 -0.51 4.01 4.44 2dk9A7 VAL 23 H 0.01 0.40 -0.36 -0.55 8.24 7.73 2dk9A7 VAL 23 HA -0.05 -0.01 0.54 -0.75 4.13 3.85 2dk9A7 VAL 23 HB 0.07 0.15 0.18 -0.04 2.12 2.48 2dk9A7 VAL 23 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 2dk9A7 VAL 23 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 2dk9A7 HIS 24 H 0.02 0.14 0.09 -0.55 8.41 8.12 2dk9A7 HIS 24 HA -0.04 0.27 0.83 -0.75 4.63 4.94 2dk9A7 HIS 24 HB2 -0.04 0.03 0.09 -0.04 3.26 3.30 2dk9A7 HIS 24 HB3 -0.03 -0.05 0.12 -0.04 3.20 3.19 2dk9A7 HIS 24 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.84 2dk9A7 HIS 24 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 2dk9A7 VAL 25 H -0.03 0.31 -0.18 -0.55 8.24 7.79 2dk9A7 VAL 25 HA -0.18 -0.09 0.44 -0.75 4.13 3.55 2dk9A7 VAL 25 HB -0.09 0.07 0.13 -0.04 2.12 2.19 2dk9A7 VAL 25 HG13 -0.23 -0.02 -0.17 -0.04 0.97 0.51 2dk9A7 VAL 25 HG23 -0.18 0.03 -0.06 -0.04 0.95 0.70 2dk9A7 SER 26 H -0.05 0.13 0.40 -0.55 8.46 8.40 2dk9A7 SER 26 HA 0.01 0.16 0.56 -0.75 4.49 4.48 2dk9A7 SER 26 HB2 -0.05 0.04 -0.39 -0.04 3.95 3.50 2dk9A7 SER 26 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.89 2dk9A7 ASP 27 H -0.00 0.12 0.20 -0.55 8.40 8.16 2dk9A7 ASP 27 HA 0.09 0.26 0.88 -0.75 4.63 5.11 2dk9A7 ASP 27 HB2 0.04 -0.22 0.16 -0.04 2.71 2.65 2dk9A7 ASP 27 HB3 0.09 -0.05 0.12 -0.04 2.70 2.82 2dk9A7 LEU 28 H 0.15 0.25 0.09 -0.55 8.37 8.32 2dk9A7 LEU 28 HA 0.54 0.20 0.71 -0.75 4.35 5.05 2dk9A7 LEU 28 HB2 0.11 0.02 0.14 -0.04 1.64 1.87 2dk9A7 LEU 28 HB3 0.06 0.02 0.24 -0.04 1.64 1.92 2dk9A7 LEU 28 HG 0.23 -0.01 -0.17 -0.04 1.64 1.64 2dk9A7 LEU 28 HD13 0.08 0.01 -0.02 -0.04 0.93 0.97 2dk9A7 LEU 28 HD23 0.09 0.01 -0.03 -0.04 0.89 0.92 2dk9A7 SER 29 H 0.35 -0.05 -0.69 -0.55 8.46 7.52 2dk9A7 SER 29 HA 0.16 0.21 0.48 -0.75 4.49 4.59 2dk9A7 SER 29 HB2 0.10 -0.19 -0.00 -0.04 3.95 3.81 2dk9A7 SER 29 HB3 0.08 0.16 -0.05 -0.04 3.93 4.08 2dk9A7 SER 30 H 0.11 0.17 0.09 -0.55 8.46 8.28 2dk9A7 SER 30 HA 0.07 0.21 0.44 -0.75 4.49 4.46 2dk9A7 SER 30 HB2 0.05 -0.06 0.17 -0.04 3.95 4.08 2dk9A7 SER 30 HB3 0.03 0.07 -0.01 -0.04 3.93 3.98 2dk9A7 SER 31 H 0.07 -0.00 -0.14 -0.55 8.46 7.84 2dk9A7 SER 31 HA -0.09 0.13 0.39 -0.75 4.49 4.16 2dk9A7 SER 31 HB2 -0.11 0.12 0.20 -0.04 3.95 4.12 2dk9A7 SER 31 HB3 -0.50 0.02 0.02 -0.04 3.93 3.43 2dk9A7 TRP 32 H 0.26 0.23 -0.66 -0.55 7.97 7.25 2dk9A7 TRP 32 HA 0.01 -0.08 0.67 -0.75 4.62 4.46 2dk9A7 TRP 32 HB2 0.00 0.34 -0.04 -0.04 3.23 3.49 2dk9A7 TRP 32 HB3 0.00 -0.06 0.03 -0.04 3.23 3.15 2dk9A7 TRP 32 HD1 0.01 -0.18 -0.19 -0.04 7.22 6.83 2dk9A7 TRP 32 HE1 0.03 0.05 0.07 -0.04 10.20 10.31 2dk9A7 TRP 32 HE3 0.01 -0.05 -0.04 -0.04 7.59 7.47 2dk9A7 TRP 32 HZ2 0.05 0.03 -0.09 -0.04 7.44 7.39 2dk9A7 TRP 32 HZ3 -0.01 0.04 -0.16 -0.04 7.13 6.96 2dk9A7 TRP 32 HH2 0.04 0.08 -0.12 -0.04 7.19 7.15 2dk9A7 ALA 33 H 0.11 0.50 -0.31 -0.55 8.40 8.16 2dk9A7 ALA 33 HA 0.09 0.11 0.49 -0.75 4.34 4.27 2dk9A7 ALA 33 HB3 0.04 -0.03 0.23 -0.04 1.41 1.60 2dk9A7 ASP 34 H 0.02 0.19 -0.03 -0.55 8.40 8.03 2dk9A7 ASP 34 HA 0.02 0.02 0.56 -0.75 4.63 4.48 2dk9A7 ASP 34 HB2 -0.02 0.28 0.14 -0.04 2.71 3.07 2dk9A7 ASP 34 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.72 2dk9A7 GLY 35 H 0.07 0.08 -0.92 -0.55 8.43 7.11 2dk9A7 GLY 35 HA2 0.16 -0.01 0.23 -0.51 4.01 3.89 2dk9A7 GLY 35 HA3 0.10 0.13 0.35 -0.51 4.01 4.08 2dk9A7 LEU 36 H -0.07 0.15 -0.10 -0.55 8.37 7.80 2dk9A7 LEU 36 HA -0.11 0.16 0.38 -0.75 4.35 4.03 2dk9A7 LEU 36 HB2 -0.12 0.03 0.11 -0.04 1.64 1.61 2dk9A7 LEU 36 HB3 -0.18 0.01 -0.05 -0.04 1.64 1.37 2dk9A7 LEU 36 HG -0.11 0.01 -0.06 -0.04 1.64 1.44 2dk9A7 LEU 36 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 2dk9A7 LEU 36 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.71 2dk9A7 ALA 37 H -0.35 0.16 -0.04 -0.55 8.40 7.62 2dk9A7 ALA 37 HA -0.28 0.15 0.35 -0.75 4.34 3.81 2dk9A7 ALA 37 HB3 -1.12 0.01 -0.03 -0.04 1.41 0.22 2dk9A7 LEU 38 H 0.06 0.01 -0.34 -0.55 8.37 7.56 2dk9A7 LEU 38 HA 0.30 0.10 0.35 -0.75 4.35 4.34 2dk9A7 LEU 38 HB2 0.38 -0.09 0.03 -0.04 1.64 1.92 2dk9A7 LEU 38 HB3 0.23 0.12 -0.06 -0.04 1.64 1.89 2dk9A7 LEU 38 HG 0.34 0.05 -0.06 -0.04 1.64 1.93 2dk9A7 LEU 38 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.03 2dk9A7 LEU 38 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 2dk9A7 CYS 39 H 0.06 0.40 -0.25 -0.55 8.50 8.17 2dk9A7 CYS 39 HA 0.15 0.04 0.41 -0.75 4.58 4.42 2dk9A7 CYS 39 HB2 0.00 0.33 0.21 -0.04 2.97 3.47 2dk9A7 CYS 39 HB3 -0.05 -0.07 -0.03 -0.04 2.97 2.77 2dk9A7 ALA 40 H -0.13 0.65 -0.13 -0.55 8.40 8.24 2dk9A7 ALA 40 HA -0.45 -0.02 0.36 -0.75 4.34 3.47 2dk9A7 ALA 40 HB3 -0.48 0.06 0.09 -0.04 1.41 1.03 2dk9A7 LEU 41 H 0.05 0.43 -0.25 -0.55 8.37 8.05 2dk9A7 LEU 41 HA 0.01 0.12 0.33 -0.75 4.35 4.06 2dk9A7 LEU 41 HB2 0.29 0.08 0.15 -0.04 1.64 2.11 2dk9A7 LEU 41 HB3 0.35 -0.01 -0.07 -0.04 1.64 1.86 2dk9A7 LEU 41 HG 0.12 0.02 -0.03 -0.04 1.64 1.71 2dk9A7 LEU 41 HD13 0.52 -0.04 -0.08 -0.04 0.93 1.30 2dk9A7 LEU 41 HD23 0.03 0.02 -0.08 -0.04 0.89 0.83 2dk9A7 VAL 42 H 0.19 0.45 -0.14 -0.55 8.24 8.20 2dk9A7 VAL 42 HA 0.10 0.04 0.35 -0.75 4.13 3.86 2dk9A7 VAL 42 HB 0.18 0.04 0.08 -0.04 2.12 2.38 2dk9A7 VAL 42 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 2dk9A7 VAL 42 HG23 0.27 -0.04 0.06 -0.04 0.95 1.20 2dk9A7 TYR 43 H 0.21 0.53 -0.33 -0.55 8.29 8.14 2dk9A7 TYR 43 HA 0.07 0.03 0.15 -0.75 4.56 4.06 2dk9A7 TYR 43 HB2 0.05 -0.01 0.07 -0.04 3.06 3.13 2dk9A7 TYR 43 HB3 0.14 0.17 0.09 -0.04 2.98 3.33 2dk9A7 TYR 43 HD2 0.25 0.00 -0.07 -0.04 7.15 7.29 2dk9A7 TYR 43 HE2 0.09 0.12 0.03 -0.04 6.85 7.05 2dk9A7 ARG 44 H 0.13 0.47 -0.21 -0.55 8.46 8.31 2dk9A7 ARG 44 HA -0.08 -0.02 0.39 -0.75 4.34 3.87 2dk9A7 ARG 44 HB2 0.05 0.10 0.16 -0.04 1.90 2.18 2dk9A7 ARG 44 HB3 -0.12 0.03 0.01 -0.04 1.80 1.68 2dk9A7 ARG 44 HG2 -0.07 0.02 0.04 -0.04 1.67 1.62 2dk9A7 ARG 44 HG3 -0.07 -0.05 0.09 -0.04 1.67 1.61 2dk9A7 ARG 44 HD2 0.14 0.05 0.01 -0.04 3.22 3.38 2dk9A7 ARG 44 HD3 -0.04 0.02 0.02 -0.04 3.22 3.17 2dk9A7 LEU 45 H -0.08 0.31 -0.34 -0.55 8.37 7.72 2dk9A7 LEU 45 HA -0.09 0.06 0.55 -0.75 4.35 4.12 2dk9A7 LEU 45 HB2 -0.06 0.03 0.13 -0.04 1.64 1.69 2dk9A7 LEU 45 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 2dk9A7 LEU 45 HG -0.13 -0.08 -0.04 -0.04 1.64 1.36 2dk9A7 LEU 45 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2dk9A7 LEU 45 HD23 -0.66 0.02 -0.09 -0.04 0.89 0.13 2dk9A7 GLN 46 H -0.03 0.71 -0.13 -0.55 8.47 8.48 2dk9A7 GLN 46 HA -0.04 0.14 0.78 -0.75 4.36 4.48 2dk9A7 GLN 46 HB2 0.01 0.03 0.01 -0.04 2.15 2.17 2dk9A7 GLN 46 HB3 0.01 -0.16 0.06 -0.04 2.02 1.89 2dk9A7 GLN 46 HG2 -0.01 0.07 -0.39 -0.04 2.40 2.03 2dk9A7 GLN 46 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.22 2dk9A7 GLN 46 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2dk9A7 GLN 46 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 2dk9A7 PRO 47 HA -0.65 -0.01 0.52 -0.51 4.44 3.78 2dk9A7 PRO 47 HB2 -0.41 -0.08 -0.01 -0.04 2.28 1.75 2dk9A7 PRO 47 HB3 -0.86 0.07 0.08 -0.04 2.02 1.27 2dk9A7 PRO 47 HG2 -0.15 -0.09 0.05 -0.04 2.03 1.79 2dk9A7 PRO 47 HG3 -0.21 0.07 0.05 -0.04 2.03 1.90 2dk9A7 PRO 47 HD2 -0.10 0.07 -0.04 -0.04 3.68 3.57 2dk9A7 PRO 47 HD3 -0.17 0.32 -0.38 -0.04 3.65 3.39 2dk9A7 GLY 48 H -0.07 0.19 -0.21 -0.55 8.43 7.80 2dk9A7 GLY 48 HA2 0.02 0.12 0.56 -0.51 4.01 4.19 2dk9A7 GLY 48 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 2dk9A7 LEU 49 H 0.04 0.29 -0.62 -0.55 8.37 7.52 2dk9A7 LEU 49 HA 0.08 0.15 0.74 -0.75 4.35 4.57 2dk9A7 LEU 49 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.56 2dk9A7 LEU 49 HB3 0.02 -0.02 0.18 -0.04 1.64 1.77 2dk9A7 LEU 49 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 2dk9A7 LEU 49 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2dk9A7 LEU 49 HD23 0.04 -0.00 0.06 -0.04 0.89 0.95 2dk9A7 LEU 50 H 0.19 0.31 -0.12 -0.55 8.37 8.21 2dk9A7 LEU 50 HA 0.35 0.10 0.73 -0.75 4.35 4.77 2dk9A7 LEU 50 HB2 0.29 0.32 -0.01 -0.04 1.64 2.20 2dk9A7 LEU 50 HB3 0.44 -0.13 -0.05 -0.04 1.64 1.85 2dk9A7 LEU 50 HG 0.20 -0.08 -0.32 -0.04 1.64 1.41 2dk9A7 LEU 50 HD13 0.22 -0.04 0.03 -0.04 0.93 1.09 2dk9A7 LEU 50 HD23 0.05 0.03 -0.27 -0.04 0.89 0.66 2dk9A7 GLU 51 H 0.48 0.14 -0.02 -0.55 8.60 8.65 2dk9A7 GLU 51 HA 0.05 0.22 0.71 -0.75 4.29 4.51 2dk9A7 GLU 51 HB2 -0.12 -0.00 0.07 -0.04 2.09 2.00 2dk9A7 GLU 51 HB3 -0.09 -0.11 0.14 -0.04 1.99 1.89 2dk9A7 GLU 51 HG2 0.13 0.36 -0.12 -0.04 2.34 2.68 2dk9A7 GLU 51 HG3 0.18 0.00 -0.33 -0.04 2.34 2.15 2dk9A7 PRO 52 HA -0.01 0.08 0.37 -0.51 4.44 4.37 2dk9A7 PRO 52 HB2 -0.25 0.06 -0.11 -0.04 2.28 1.93 2dk9A7 PRO 52 HB3 -0.12 0.07 -0.10 -0.04 2.02 1.83 2dk9A7 PRO 52 HG2 -0.69 -0.04 0.06 -0.04 2.03 1.32 2dk9A7 PRO 52 HG3 -0.65 0.17 -0.02 -0.04 2.03 1.49 2dk9A7 PRO 52 HD2 -0.31 0.26 -0.06 -0.04 3.68 3.53 2dk9A7 PRO 52 HD3 0.11 0.15 -0.03 -0.04 3.65 3.84 2dk9A7 SER 53 H -0.22 0.23 -0.10 -0.55 8.46 7.83 2dk9A7 SER 53 HA -0.11 0.07 0.33 -0.75 4.49 4.03 2dk9A7 SER 53 HB2 -0.10 0.01 0.01 -0.04 3.95 3.83 2dk9A7 SER 53 HB3 -0.07 0.04 0.01 -0.04 3.93 3.86 2dk9A7 GLU 54 H -0.13 0.14 -0.65 -0.55 8.60 7.41 2dk9A7 GLU 54 HA -0.12 0.09 0.49 -0.75 4.29 4.00 2dk9A7 GLU 54 HB2 -0.14 -0.03 0.07 -0.04 2.09 1.95 2dk9A7 GLU 54 HB3 -0.29 0.16 0.14 -0.04 1.99 1.95 2dk9A7 GLU 54 HG2 -0.29 -0.01 -0.09 -0.04 2.34 1.91 2dk9A7 GLU 54 HG3 -0.15 -0.03 0.05 -0.04 2.34 2.17 2dk9A7 LEU 55 H -0.20 0.42 0.06 -0.55 8.37 8.10 2dk9A7 LEU 55 HA -0.17 0.03 0.59 -0.75 4.35 4.05 2dk9A7 LEU 55 HB2 -0.08 0.07 0.11 -0.04 1.64 1.69 2dk9A7 LEU 55 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.62 2dk9A7 LEU 55 HG -0.31 0.00 -0.04 -0.04 1.64 1.25 2dk9A7 LEU 55 HD13 -0.35 -0.01 -0.13 -0.04 0.93 0.40 2dk9A7 LEU 55 HD23 -1.04 0.02 -0.05 -0.04 0.89 -0.22 2dk9A7 GLN 56 H -0.10 0.39 -0.35 -0.55 8.47 7.86 2dk9A7 GLN 56 HA -0.05 0.07 0.33 -0.75 4.36 3.95 2dk9A7 GLN 56 HB2 -0.09 0.07 0.09 -0.04 2.15 2.17 2dk9A7 GLN 56 HB3 -0.07 -0.03 -0.11 -0.04 2.02 1.77 2dk9A7 GLN 56 HG2 -0.10 -0.09 -0.08 -0.04 2.40 2.09 2dk9A7 GLN 56 HG3 -0.11 0.07 -0.19 -0.04 2.39 2.12 2dk9A7 GLN 56 HE21 -0.08 0.01 -0.09 -0.04 6.97 6.77 2dk9A7 GLN 56 HE22 -0.06 0.03 -0.07 -0.04 7.69 7.54 2dk9A7 GLY 57 H -0.07 0.17 -0.29 -0.55 8.43 7.70 2dk9A7 GLY 57 HA2 -0.04 0.19 0.87 -0.51 4.01 4.52 2dk9A7 GLY 57 HA3 -0.05 0.03 0.22 -0.51 4.01 3.71 2dk9A7 LEU 58 H -0.08 0.19 -0.00 -0.55 8.37 7.94 2dk9A7 LEU 58 HA -0.06 0.03 0.38 -0.75 4.35 3.95 2dk9A7 LEU 58 HB2 -0.12 0.20 0.31 -0.04 1.64 1.99 2dk9A7 LEU 58 HB3 -0.10 -0.08 -0.04 -0.04 1.64 1.38 2dk9A7 LEU 58 HG -0.08 -0.05 0.09 -0.04 1.64 1.57 2dk9A7 LEU 58 HD13 -0.09 -0.05 0.13 -0.04 0.93 0.88 2dk9A7 LEU 58 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.64 2dk9A7 GLY 59 H -0.04 0.31 -0.48 -0.55 8.43 7.67 2dk9A7 GLY 59 HA2 -0.02 0.08 0.32 -0.51 4.01 3.89 2dk9A7 GLY 59 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 2dk9A7 ALA 60 H 0.00 0.15 0.14 -0.55 8.40 8.15 2dk9A7 ALA 60 HA 0.02 0.26 0.66 -0.75 4.34 4.53 2dk9A7 ALA 60 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2dk9A7 LEU 61 H 0.02 0.13 0.11 -0.55 8.37 8.09 2dk9A7 LEU 61 HA 0.04 0.07 0.39 -0.75 4.35 4.10 2dk9A7 LEU 61 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 2dk9A7 LEU 61 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2dk9A7 LEU 61 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2dk9A7 LEU 61 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2dk9A7 LEU 61 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 2dk9A7 GLU 62 H 0.03 0.06 -0.42 -0.55 8.60 7.72 2dk9A7 GLU 62 HA 0.08 0.06 0.40 -0.75 4.29 4.08 2dk9A7 GLU 62 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.00 2dk9A7 GLU 62 HB3 -0.02 0.14 -0.13 -0.04 1.99 1.95 2dk9A7 GLU 62 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 2dk9A7 GLU 62 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 2dk9A7 ALA 63 H 0.04 0.31 -0.38 -0.55 8.40 7.83 2dk9A7 ALA 63 HA 0.13 -0.03 0.42 -0.75 4.34 4.12 2dk9A7 ALA 63 HB3 0.05 0.14 0.16 -0.04 1.41 1.72 2dk9A7 THR 64 H 0.10 0.57 -0.18 -0.55 8.28 8.22 2dk9A7 THR 64 HA 0.14 0.04 0.44 -0.75 4.39 4.26 2dk9A7 THR 64 HB 0.06 -0.05 0.14 -0.04 4.32 4.43 2dk9A7 THR 64 HG23 0.05 -0.02 -0.00 -0.04 1.22 1.20 2dk9A7 ALA 65 H 0.10 0.59 -0.04 -0.55 8.40 8.50 2dk9A7 ALA 65 HA 0.06 -0.00 0.45 -0.75 4.34 4.10 2dk9A7 ALA 65 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 2dk9A7 TRP 66 H 0.29 0.65 -0.16 -0.55 7.97 8.20 2dk9A7 TRP 66 HA 0.03 0.02 0.46 -0.75 4.62 4.38 2dk9A7 TRP 66 HB2 0.02 0.09 0.14 -0.04 3.23 3.45 2dk9A7 TRP 66 HB3 0.03 0.03 0.09 -0.04 3.23 3.34 2dk9A7 TRP 66 HD1 0.02 -0.02 0.01 -0.04 7.22 7.19 2dk9A7 TRP 66 HE1 0.02 0.01 -0.02 -0.04 10.20 10.18 2dk9A7 TRP 66 HE3 0.04 0.05 -0.19 -0.04 7.59 7.44 2dk9A7 TRP 66 HZ2 0.03 0.04 -0.05 -0.04 7.44 7.41 2dk9A7 TRP 66 HZ3 0.04 -0.16 -0.07 -0.04 7.13 6.90 2dk9A7 TRP 66 HH2 0.04 0.01 -0.08 -0.04 7.19 7.13 2dk9A7 ALA 67 H 0.29 0.55 -0.24 -0.55 8.40 8.45 2dk9A7 ALA 67 HA 0.11 0.02 0.45 -0.75 4.34 4.16 2dk9A7 ALA 67 HB3 0.22 0.00 0.07 -0.04 1.41 1.66 2dk9A7 LEU 68 H 0.11 0.57 -0.18 -0.55 8.37 8.31 2dk9A7 LEU 68 HA 0.18 0.03 0.43 -0.75 4.35 4.24 2dk9A7 LEU 68 HB2 0.05 0.07 0.20 -0.04 1.64 1.92 2dk9A7 LEU 68 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 2dk9A7 LEU 68 HG 0.08 0.08 0.08 -0.04 1.64 1.84 2dk9A7 LEU 68 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.65 2dk9A7 LEU 68 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 2dk9A7 LYS 69 H -0.03 0.47 -0.16 -0.55 8.42 8.14 2dk9A7 LYS 69 HA -0.04 0.06 0.48 -0.75 4.32 4.06 2dk9A7 LYS 69 HB2 -0.05 0.04 0.16 -0.04 1.87 1.98 2dk9A7 LYS 69 HB3 -0.21 0.05 0.15 -0.04 1.79 1.75 2dk9A7 LYS 69 HG2 -0.12 0.02 -0.10 -0.04 1.46 1.21 2dk9A7 LYS 69 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 2dk9A7 LYS 69 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2dk9A7 LYS 69 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2dk9A7 LYS 69 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dk9A7 LYS 69 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 2dk9A7 VAL 70 H -0.33 0.57 -0.05 -0.55 8.24 7.89 2dk9A7 VAL 70 HA -0.27 0.05 0.48 -0.75 4.13 3.63 2dk9A7 VAL 70 HB -1.06 -0.00 0.14 -0.04 2.12 1.16 2dk9A7 VAL 70 HG13 -0.36 -0.04 0.10 -0.04 0.97 0.63 2dk9A7 VAL 70 HG23 -0.30 -0.02 0.03 -0.04 0.95 0.62 2dk9A7 ALA 71 H -0.06 0.60 -0.16 -0.55 8.40 8.24 2dk9A7 ALA 71 HA 0.00 0.03 0.41 -0.75 4.34 4.02 2dk9A7 ALA 71 HB3 0.15 0.00 0.13 -0.04 1.41 1.65 2dk9A7 GLU 72 H -0.01 0.44 -0.31 -0.55 8.60 8.18 2dk9A7 GLU 72 HA -0.05 -0.27 0.51 -0.75 4.29 3.72 2dk9A7 GLU 72 HB2 0.03 0.24 0.17 -0.04 2.09 2.49 2dk9A7 GLU 72 HB3 -0.02 0.07 0.10 -0.04 1.99 2.11 2dk9A7 GLU 72 HG2 -0.02 -0.14 -0.33 -0.04 2.34 1.81 2dk9A7 GLU 72 HG3 0.01 -0.04 -0.40 -0.04 2.34 1.87 2dk9A7 ASN 73 H -0.07 0.36 -0.23 -0.55 8.53 8.05 2dk9A7 ASN 73 HA -0.04 0.03 0.43 -0.75 4.76 4.42 2dk9A7 ASN 73 HB2 -0.11 0.08 0.25 -0.04 2.88 3.06 2dk9A7 ASN 73 HB3 -0.07 -0.00 -0.03 -0.04 2.79 2.64 2dk9A7 ASN 73 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.92 2dk9A7 ASN 73 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.59 2dk9A7 GLU 74 H -0.07 0.78 -0.03 -0.55 8.60 8.74 2dk9A7 GLU 74 HA -0.03 0.06 0.56 -0.75 4.29 4.13 2dk9A7 GLU 74 HB2 -0.05 0.13 0.11 -0.04 2.09 2.25 2dk9A7 GLU 74 HB3 -0.02 -0.01 -0.09 -0.04 1.99 1.83 2dk9A7 GLU 74 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2dk9A7 GLU 74 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2dk9A7 LEU 75 H -0.05 0.49 0.01 -0.55 8.37 8.28 2dk9A7 LEU 75 HA -0.03 0.17 0.82 -0.75 4.35 4.56 2dk9A7 LEU 75 HB2 -0.14 0.06 0.17 -0.04 1.64 1.69 2dk9A7 LEU 75 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.43 2dk9A7 LEU 75 HG 0.00 0.07 -0.14 -0.04 1.64 1.52 2dk9A7 LEU 75 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 2dk9A7 LEU 75 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 2dk9A7 GLY 76 H -0.07 0.09 0.21 -0.55 8.43 8.12 2dk9A7 GLY 76 HA2 -0.04 0.24 0.35 -0.51 4.01 4.06 2dk9A7 GLY 76 HA3 -0.04 0.15 0.89 -0.51 4.01 4.50 2dk9A7 ILE 77 H -0.15 0.07 0.04 -0.55 8.25 7.65 2dk9A7 ILE 77 HA -0.28 0.10 0.61 -0.75 4.18 3.86 2dk9A7 ILE 77 HB -0.29 -0.05 -0.02 -0.04 1.89 1.49 2dk9A7 ILE 77 HG12 -0.78 0.06 -0.16 -0.04 1.49 0.56 2dk9A7 ILE 77 HG13 -0.37 -0.02 -0.18 -0.04 1.21 0.59 2dk9A7 ILE 77 HG23 -0.73 0.00 -0.19 -0.04 0.93 -0.02 2dk9A7 ILE 77 HD13 -1.17 0.00 -0.11 -0.04 0.88 -0.43 2dk9A7 THR 78 H 0.01 0.17 0.15 -0.55 8.28 8.06 2dk9A7 THR 78 HA 0.05 0.11 0.49 -0.75 4.39 4.29 2dk9A7 THR 78 HB 0.09 -0.05 0.08 -0.04 4.32 4.40 2dk9A7 THR 78 HG23 0.04 0.02 -0.03 -0.04 1.22 1.22 2dk9A7 PRO 79 HA 0.16 -0.03 0.37 -0.51 4.44 4.43 2dk9A7 PRO 79 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 2dk9A7 PRO 79 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 2dk9A7 PRO 79 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 2dk9A7 PRO 79 HG3 0.07 0.10 0.05 -0.04 2.03 2.22 2dk9A7 PRO 79 HD2 0.05 0.06 0.18 -0.04 3.68 3.92 2dk9A7 PRO 79 HD3 0.06 0.29 0.28 -0.04 3.65 4.24 2dk9A7 VAL 80 H -0.19 0.01 0.21 -0.55 8.24 7.72 2dk9A7 VAL 80 HA 0.03 0.25 0.89 -0.75 4.13 4.54 2dk9A7 VAL 80 HB 0.12 -0.07 0.01 -0.04 2.12 2.14 2dk9A7 VAL 80 HG13 0.05 -0.01 0.04 -0.04 0.97 1.01 2dk9A7 VAL 80 HG23 0.31 0.05 -0.12 -0.04 0.95 1.15 2dk9A7 VAL 81 H -0.32 0.03 0.15 -0.55 8.24 7.55 2dk9A7 VAL 81 HA -0.10 0.21 0.86 -0.75 4.13 4.34 2dk9A7 VAL 81 HB -0.30 0.02 -0.08 -0.04 2.12 1.72 2dk9A7 VAL 81 HG13 -0.13 0.04 -0.00 -0.04 0.97 0.84 2dk9A7 VAL 81 HG23 -0.15 0.03 -0.28 -0.04 0.95 0.50 2dk9A7 SER 82 H -0.09 0.11 0.11 -0.55 8.46 8.05 2dk9A7 SER 82 HA -0.06 0.23 0.60 -0.75 4.49 4.51 2dk9A7 SER 82 HB2 -0.04 0.12 0.10 -0.04 3.95 4.09 2dk9A7 SER 82 HB3 -0.04 -0.23 0.01 -0.04 3.93 3.63 2dk9A7 ALA 83 H -0.03 0.23 0.16 -0.55 8.40 8.22 2dk9A7 ALA 83 HA -0.02 0.15 0.41 -0.75 4.34 4.13 2dk9A7 ALA 83 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 2dk9A7 GLN 84 H -0.01 0.12 -0.05 -0.55 8.47 7.98 2dk9A7 GLN 84 HA 0.00 0.11 0.36 -0.75 4.36 4.08 2dk9A7 GLN 84 HB2 -0.00 0.09 -0.01 -0.04 2.15 2.18 2dk9A7 GLN 84 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2dk9A7 GLN 84 HG2 -0.02 -0.26 0.02 -0.04 2.40 2.10 2dk9A7 GLN 84 HG3 -0.02 0.09 -0.08 -0.04 2.39 2.35 2dk9A7 GLN 84 HE21 -0.01 0.06 0.00 -0.04 6.97 6.98 2dk9A7 GLN 84 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 2dk9A7 ALA 85 H -0.03 0.05 -0.37 -0.55 8.40 7.50 2dk9A7 ALA 85 HA -0.03 0.09 0.31 -0.75 4.34 3.95 2dk9A7 ALA 85 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 2dk9A7 VAL 86 H -0.06 0.32 -0.36 -0.55 8.24 7.60 2dk9A7 VAL 86 HA -0.13 0.02 0.41 -0.75 4.13 3.68 2dk9A7 VAL 86 HB -0.02 0.08 0.14 -0.04 2.12 2.28 2dk9A7 VAL 86 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 2dk9A7 VAL 86 HG23 -0.18 -0.03 -0.09 -0.04 0.95 0.62 2dk9A7 VAL 87 H 0.01 0.69 0.03 -0.55 8.24 8.43 2dk9A7 VAL 87 HA 0.09 0.13 0.28 -0.75 4.13 3.88 2dk9A7 VAL 87 HB 0.03 -0.02 0.06 -0.04 2.12 2.14 2dk9A7 VAL 87 HG13 0.04 0.00 0.04 -0.04 0.97 1.01 2dk9A7 VAL 87 HG23 0.05 -0.03 -0.05 -0.04 0.95 0.88 2dk9A7 ALA 88 H 0.01 0.42 -0.35 -0.55 8.40 7.93 2dk9A7 ALA 88 HA 0.02 0.10 0.54 -0.75 4.34 4.24 2dk9A7 ALA 88 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2dk9A7 GLY 89 H 0.01 0.24 -0.58 -0.55 8.43 7.55 2dk9A7 GLY 89 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 2dk9A7 GLY 89 HA3 0.03 -0.08 0.42 -0.51 4.01 3.88 2dk9A7 SER 90 H -0.02 0.30 -0.26 -0.55 8.46 7.93 2dk9A7 SER 90 HA -0.01 0.21 0.79 -0.75 4.49 4.73 2dk9A7 SER 90 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 2dk9A7 SER 90 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 2dk9A7 ASP 91 H -0.05 0.22 -0.62 -0.55 8.40 7.41 2dk9A7 ASP 91 HA -0.04 0.13 0.51 -0.75 4.63 4.48 2dk9A7 ASP 91 HB2 -0.06 0.09 -0.37 -0.04 2.71 2.33 2dk9A7 ASP 91 HB3 -0.09 -0.07 0.07 -0.04 2.70 2.58 2dk9A7 PRO 92 HA -0.06 0.14 0.45 -0.51 4.44 4.46 2dk9A7 PRO 92 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 2dk9A7 PRO 92 HB3 -0.01 0.11 0.14 -0.04 2.02 2.22 2dk9A7 PRO 92 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.06 2dk9A7 PRO 92 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 2dk9A7 PRO 92 HD2 -0.02 0.15 0.10 -0.04 3.68 3.86 2dk9A7 PRO 92 HD3 -0.02 0.25 0.07 -0.04 3.65 3.91 2dk9A7 LEU 93 H -0.03 0.19 -0.08 -0.55 8.37 7.91 2dk9A7 LEU 93 HA -0.02 0.10 0.39 -0.75 4.35 4.06 2dk9A7 LEU 93 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 2dk9A7 LEU 93 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 2dk9A7 LEU 93 HG -0.01 0.03 0.04 -0.04 1.64 1.66 2dk9A7 LEU 93 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2dk9A7 LEU 93 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2dk9A7 GLY 94 H -0.06 0.07 -0.38 -0.55 8.43 7.52 2dk9A7 GLY 94 HA2 -0.04 0.12 0.43 -0.51 4.01 4.01 2dk9A7 GLY 94 HA3 -0.08 0.06 0.23 -0.51 4.01 3.72 2dk9A7 LEU 95 H -0.13 0.45 -0.14 -0.55 8.37 8.01 2dk9A7 LEU 95 HA -0.29 0.02 0.36 -0.75 4.35 3.68 2dk9A7 LEU 95 HB2 -0.25 0.14 0.13 -0.04 1.64 1.62 2dk9A7 LEU 95 HB3 -0.21 0.05 0.07 -0.04 1.64 1.51 2dk9A7 LEU 95 HG -0.69 0.02 -0.04 -0.04 1.64 0.89 2dk9A7 LEU 95 HD13 -0.92 -0.01 -0.10 -0.04 0.93 -0.13 2dk9A7 LEU 95 HD23 -0.82 -0.00 -0.02 -0.04 0.89 -0.00 2dk9A7 ILE 96 H -0.07 0.50 -0.22 -0.55 8.25 7.91 2dk9A7 ILE 96 HA -0.01 0.04 0.41 -0.75 4.18 3.86 2dk9A7 ILE 96 HB -0.01 0.10 0.08 -0.04 1.89 2.01 2dk9A7 ILE 96 HG12 0.01 -0.06 0.00 -0.04 1.49 1.41 2dk9A7 ILE 96 HG13 -0.03 0.12 0.11 -0.04 1.21 1.37 2dk9A7 ILE 96 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2dk9A7 ILE 96 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.71 2dk9A7 ALA 97 H -0.02 0.37 -0.23 -0.55 8.40 7.97 2dk9A7 ALA 97 HA 0.01 0.04 0.38 -0.75 4.34 4.01 2dk9A7 ALA 97 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2dk9A7 TYR 98 H 0.08 0.50 -0.22 -0.55 8.29 8.10 2dk9A7 TYR 98 HA 0.04 0.07 0.43 -0.75 4.56 4.34 2dk9A7 TYR 98 HB2 -0.14 0.06 0.10 -0.04 3.06 3.04 2dk9A7 TYR 98 HB3 -0.27 0.06 0.02 -0.04 2.98 2.75 2dk9A7 TYR 98 HD2 -0.23 0.02 -0.04 -0.04 7.15 6.87 2dk9A7 TYR 98 HE2 -0.01 0.13 -0.07 -0.04 6.85 6.86 2dk9A7 LEU 99 H -0.00 0.44 -0.22 -0.55 8.37 8.04 2dk9A7 LEU 99 HA 0.00 0.01 0.36 -0.75 4.35 3.97 2dk9A7 LEU 99 HB2 0.01 0.17 0.17 -0.04 1.64 1.95 2dk9A7 LEU 99 HB3 0.08 0.05 -0.02 -0.04 1.64 1.70 2dk9A7 LEU 99 HG 0.27 -0.01 0.01 -0.04 1.64 1.88 2dk9A7 LEU 99 HD13 0.30 -0.00 -0.04 -0.04 0.93 1.15 2dk9A7 LEU 99 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.98 2dk9A7 SER 100 H 0.02 0.42 -0.45 -0.55 8.46 7.91 2dk9A7 SER 100 HA -0.03 0.00 0.40 -0.75 4.49 4.11 2dk9A7 SER 100 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 2dk9A7 SER 100 HB3 -0.02 0.15 0.11 -0.04 3.93 4.13 2dk9A7 HIS 101 H 0.08 0.36 -0.15 -0.55 8.41 8.15 2dk9A7 HIS 101 HA -0.10 0.05 0.39 -0.75 4.63 4.21 2dk9A7 HIS 101 HB2 -0.04 0.02 0.13 -0.04 3.26 3.33 2dk9A7 HIS 101 HB3 -0.05 0.06 0.07 -0.04 3.20 3.24 2dk9A7 HIS 101 HD2 -0.01 0.02 -0.00 -0.04 6.97 6.94 2dk9A7 HIS 101 HE1 -0.11 0.06 -0.06 -0.04 7.75 7.59 2dk9A7 PHE 102 H 0.26 0.42 -0.17 -0.55 8.34 8.29 2dk9A7 PHE 102 HA -0.70 0.09 0.40 -0.75 4.62 3.65 2dk9A7 PHE 102 HB2 -0.02 0.02 0.11 -0.04 3.15 3.23 2dk9A7 PHE 102 HB3 0.02 0.01 -0.05 -0.04 3.06 2.99 2dk9A7 PHE 102 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 2dk9A7 PHE 102 HE2 -0.56 0.00 -0.07 -0.04 7.38 6.72 2dk9A7 PHE 102 HZ 0.10 -0.00 -0.07 -0.04 7.32 7.31 2dk9A7 HIS 103 H 0.10 0.69 -0.08 -0.55 8.41 8.57 2dk9A7 HIS 103 HA -0.08 0.05 0.43 -0.75 4.63 4.27 2dk9A7 HIS 103 HB2 -0.37 0.00 0.10 -0.04 3.26 2.96 2dk9A7 HIS 103 HB3 -0.32 0.02 0.18 -0.04 3.20 3.04 2dk9A7 HIS 103 HD2 -0.49 -0.05 -0.05 -0.04 6.97 6.34 2dk9A7 HIS 103 HE1 -0.79 0.02 -0.04 -0.04 7.75 6.90 2dk9A7 SER 104 H -0.16 0.75 -0.02 -0.55 8.46 8.49 2dk9A7 SER 104 HA -0.28 -0.01 0.39 -0.75 4.49 3.84 2dk9A7 SER 104 HB2 -0.20 0.15 0.16 -0.04 3.95 4.02 2dk9A7 SER 104 HB3 -0.15 0.04 -0.00 -0.04 3.93 3.78 2dk9A7 ALA 105 H -0.19 0.29 -0.57 -0.55 8.40 7.39 2dk9A7 ALA 105 HA -0.04 0.04 0.53 -0.75 4.34 4.12 2dk9A7 ALA 105 HB3 -0.25 0.01 0.09 -0.04 1.41 1.22 2dk9A7 PHE 106 H -0.17 0.47 -0.08 -0.55 8.34 8.01 2dk9A7 PHE 106 HA 0.13 0.10 0.59 -0.75 4.62 4.68 2dk9A7 PHE 106 HB2 0.63 -0.01 0.13 -0.04 3.15 3.85 2dk9A7 PHE 106 HB3 0.28 -0.00 0.05 -0.04 3.06 3.34 2dk9A7 PHE 106 HD2 0.35 -0.03 -0.15 -0.04 7.28 7.41 2dk9A7 PHE 106 HE2 0.20 -0.07 -0.09 -0.04 7.38 7.38 2dk9A7 PHE 106 HZ -0.03 -0.08 -0.09 -0.04 7.32 7.08 2dk9A7 LYS 107 H 0.26 0.73 0.01 -0.55 8.42 8.87 2dk9A7 LYS 107 HA 0.35 0.03 0.36 -0.75 4.32 4.30 2dk9A7 LYS 107 HB2 0.01 0.16 0.09 -0.04 1.87 2.09 2dk9A7 LYS 107 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.70 2dk9A7 LYS 107 HG2 0.15 0.02 0.05 -0.04 1.46 1.65 2dk9A7 LYS 107 HG3 0.17 -0.06 0.00 -0.04 1.46 1.53 2dk9A7 LYS 107 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.34 2dk9A7 LYS 107 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2dk9A7 LYS 107 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2dk9A7 LYS 107 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 2dk9A7 SER 108 H 0.08 0.23 -0.54 -0.55 8.46 7.69 2dk9A7 SER 108 HA 0.04 -0.02 0.38 -0.75 4.49 4.13 2dk9A7 SER 108 HB2 0.04 0.16 0.02 -0.04 3.95 4.14 2dk9A7 SER 108 HB3 0.02 -0.10 0.04 -0.04 3.93 3.86 2dk9A7 MET 109 H 0.15 0.25 -0.56 -0.55 8.47 7.77 2dk9A7 MET 109 HA 0.07 0.06 0.37 -0.75 4.52 4.26 2dk9A7 MET 109 HB2 0.14 0.06 0.11 -0.04 2.15 2.41 2dk9A7 MET 109 HB3 0.13 0.06 0.12 -0.04 2.03 2.29 2dk9A7 MET 109 HG2 0.06 -0.00 0.06 -0.04 2.63 2.70 2dk9A7 MET 109 HG3 0.05 -0.04 0.07 -0.04 2.56 2.60 2dk9A7 MET 109 HE3 0.08 0.03 0.03 -0.04 2.10 2.20