============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 25 0.840 -7.698 4.895 3.794 -99.200 -91.000 HIS 60 0.900 -1.652 10.064 -7.379 -99.200 -91.000 PHE 61 1.000 -0.832 2.495 -4.330 -99.200 -91.000 PHE 78 1.000 -5.464 10.634 3.039 -99.200 -91.000 PHE 79 1.000 -4.701 18.925 0.626 -99.200 -91.000 HIS 82 0.900 5.851 11.746 -0.703 -99.200 -91.000 TYR 83 0.840 2.604 7.632 4.442 -99.200 -91.000 PHE 90 1.000 5.797 -8.087 3.844 -99.200 -91.000 TRP 100 1.040 -13.976 -3.009 0.242 -99.200 -91.000 TRP6 100 1.020 -14.695 -3.154 2.484 -99.200 -91.000 PHE 111 1.000 -3.214 -2.389 -2.866 -99.200 -91.000 PHE 113 1.000 1.025 1.316 1.758 -99.200 -91.000 TRP 122 1.040 8.239 4.786 18.628 -99.200 -91.000 TRP6 122 1.020 9.203 6.935 18.776 -99.200 -91.000 HIS 127 0.900 -0.786 3.759 5.767 -99.200 -91.000 PHE 129 1.000 -4.500 2.428 0.246 -99.200 -91.000 PHE 144 1.000 6.628 0.460 -10.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkqA17 GLY 1 HA2 0.02 -0.15 0.21 -0.51 4.01 3.59 2dkqA17 GLY 1 HA3 0.03 0.03 0.11 -0.51 4.01 3.67 2dkqA17 SER 2 H 0.03 0.05 0.07 -0.55 8.46 8.05 2dkqA17 SER 2 HA 0.02 0.07 0.35 -0.75 4.49 4.18 2dkqA17 SER 2 HB2 0.03 -0.09 0.15 -0.04 3.95 4.01 2dkqA17 SER 2 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 2dkqA17 SER 3 H 0.04 -0.02 -0.09 -0.55 8.46 7.85 2dkqA17 SER 3 HA 0.03 -0.00 0.42 -0.75 4.49 4.18 2dkqA17 SER 3 HB2 0.05 -0.00 0.08 -0.04 3.95 4.04 2dkqA17 SER 3 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 2dkqA17 GLY 4 H 0.02 0.11 0.28 -0.55 8.43 8.29 2dkqA17 GLY 4 HA2 0.02 0.22 0.91 -0.51 4.01 4.64 2dkqA17 GLY 4 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 2dkqA17 SER 5 H 0.01 0.22 0.05 -0.55 8.46 8.20 2dkqA17 SER 5 HA 0.01 0.01 0.52 -0.75 4.49 4.27 2dkqA17 SER 5 HB2 0.01 -0.04 -0.22 -0.04 3.95 3.66 2dkqA17 SER 5 HB3 0.00 0.07 -0.10 -0.04 3.93 3.86 2dkqA17 SER 6 H 0.00 0.13 0.13 -0.55 8.46 8.18 2dkqA17 SER 6 HA 0.00 0.15 0.83 -0.75 4.49 4.72 2dkqA17 SER 6 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2dkqA17 SER 6 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 2dkqA17 GLY 7 H 0.00 0.06 0.07 -0.55 8.43 8.02 2dkqA17 GLY 7 HA2 0.00 -0.09 0.41 -0.51 4.01 3.81 2dkqA17 GLY 7 HA3 0.00 0.24 0.87 -0.51 4.01 4.61 2dkqA17 MET 8 H -0.00 0.02 0.13 -0.55 8.47 8.08 2dkqA17 MET 8 HA -0.00 0.12 0.38 -0.75 4.52 4.26 2dkqA17 MET 8 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 2dkqA17 MET 8 HB3 -0.00 -0.01 0.12 -0.04 2.03 2.10 2dkqA17 MET 8 HG2 -0.00 0.01 -0.36 -0.04 2.63 2.24 2dkqA17 MET 8 HG3 -0.00 0.01 -0.06 -0.04 2.56 2.46 2dkqA17 MET 8 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2dkqA17 SER 9 H -0.01 0.18 0.07 -0.55 8.46 8.15 2dkqA17 SER 9 HA -0.01 0.08 0.70 -0.75 4.49 4.51 2dkqA17 SER 9 HB2 -0.02 0.01 0.01 -0.04 3.95 3.92 2dkqA17 SER 9 HB3 -0.01 0.01 -0.06 -0.04 3.93 3.82 2dkqA17 THR 10 H -0.01 0.16 0.06 -0.55 8.28 7.94 2dkqA17 THR 10 HA -0.01 0.05 0.48 -0.75 4.39 4.15 2dkqA17 THR 10 HB -0.01 -0.08 0.04 -0.04 4.32 4.24 2dkqA17 THR 10 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 2dkqA17 ALA 11 H -0.03 0.21 0.32 -0.55 8.40 8.35 2dkqA17 ALA 11 HA -0.07 0.13 0.48 -0.75 4.34 4.12 2dkqA17 ALA 11 HB3 -0.06 0.08 0.16 -0.04 1.41 1.55 2dkqA17 ALA 12 H -0.02 0.23 0.11 -0.55 8.40 8.17 2dkqA17 ALA 12 HA -0.02 0.07 0.37 -0.75 4.34 4.01 2dkqA17 ALA 12 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2dkqA17 ASP 13 H -0.01 0.03 -0.67 -0.55 8.40 7.20 2dkqA17 ASP 13 HA 0.01 0.08 0.45 -0.75 4.63 4.42 2dkqA17 ASP 13 HB2 0.00 -0.06 0.03 -0.04 2.71 2.64 2dkqA17 ASP 13 HB3 0.00 0.17 0.05 -0.04 2.70 2.88 2dkqA17 LEU 14 H -0.01 0.28 -0.13 -0.55 8.37 7.98 2dkqA17 LEU 14 HA 0.11 0.01 0.36 -0.75 4.35 4.08 2dkqA17 LEU 14 HB2 -0.12 0.17 0.27 -0.04 1.64 1.91 2dkqA17 LEU 14 HB3 -0.16 -0.01 0.02 -0.04 1.64 1.44 2dkqA17 LEU 14 HG -0.04 0.14 0.01 -0.04 1.64 1.71 2dkqA17 LEU 14 HD13 -0.18 0.00 -0.06 -0.04 0.93 0.65 2dkqA17 LEU 14 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 2dkqA17 LEU 15 H -0.02 0.41 -0.04 -0.55 8.37 8.18 2dkqA17 LEU 15 HA 0.18 -0.01 0.34 -0.75 4.35 4.12 2dkqA17 LEU 15 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 2dkqA17 LEU 15 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.61 2dkqA17 LEU 15 HG -0.06 0.07 0.06 -0.04 1.64 1.66 2dkqA17 LEU 15 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2dkqA17 LEU 15 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2dkqA17 ARG 16 H 0.04 0.23 -0.41 -0.55 8.46 7.77 2dkqA17 ARG 16 HA 0.03 -0.06 0.32 -0.75 4.34 3.88 2dkqA17 ARG 16 HB2 0.03 0.28 0.15 -0.04 1.90 2.32 2dkqA17 ARG 16 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2dkqA17 ARG 16 HG2 0.02 -0.08 0.07 -0.04 1.67 1.64 2dkqA17 ARG 16 HG3 0.02 0.25 0.17 -0.04 1.67 2.07 2dkqA17 ARG 16 HD2 0.01 -0.04 0.06 -0.04 3.22 3.22 2dkqA17 ARG 16 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 2dkqA17 GLN 17 H 0.09 0.49 -0.19 -0.55 8.47 8.31 2dkqA17 GLN 17 HA 0.02 -0.05 0.46 -0.75 4.36 4.03 2dkqA17 GLN 17 HB2 0.13 0.05 0.14 -0.04 2.15 2.43 2dkqA17 GLN 17 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.90 2dkqA17 GLN 17 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 2dkqA17 GLN 17 HG3 0.07 0.14 0.10 -0.04 2.39 2.66 2dkqA17 GLN 17 HE21 0.14 0.04 0.00 -0.04 6.97 7.11 2dkqA17 GLN 17 HE22 0.06 -0.05 -0.03 -0.04 7.69 7.62 2dkqA17 GLY 18 H 0.16 0.24 -0.06 -0.55 8.43 8.22 2dkqA17 GLY 18 HA2 0.02 -0.08 0.44 -0.51 4.01 3.88 2dkqA17 GLY 18 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2dkqA17 ALA 19 H -0.63 0.14 0.14 -0.55 8.40 7.50 2dkqA17 ALA 19 HA -0.25 0.21 0.93 -0.75 4.34 4.48 2dkqA17 ALA 19 HB3 -0.64 -0.00 -0.00 -0.04 1.41 0.73 2dkqA17 ALA 20 H -0.11 0.29 0.15 -0.55 8.40 8.18 2dkqA17 ALA 20 HA -0.09 0.28 1.03 -0.75 4.34 4.81 2dkqA17 ALA 20 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2dkqA17 CYS 21 H -0.07 0.74 0.39 -0.55 8.50 9.01 2dkqA17 CYS 21 HA 0.01 0.09 0.58 -0.75 4.58 4.51 2dkqA17 CYS 21 HB2 -0.07 0.05 -0.36 -0.04 2.97 2.56 2dkqA17 CYS 21 HB3 -0.07 -0.02 -0.12 -0.04 2.97 2.71 2dkqA17 SER 22 H 0.03 0.16 0.20 -0.55 8.46 8.30 2dkqA17 SER 22 HA 0.09 0.21 1.03 -0.75 4.49 5.06 2dkqA17 SER 22 HB2 0.06 -0.04 0.20 -0.04 3.95 4.13 2dkqA17 SER 22 HB3 0.09 0.07 0.07 -0.04 3.93 4.12 2dkqA17 VAL 23 H 0.15 0.32 0.27 -0.55 8.24 8.43 2dkqA17 VAL 23 HA 0.09 0.07 0.95 -0.75 4.13 4.48 2dkqA17 VAL 23 HB 0.23 -0.09 0.08 -0.04 2.12 2.30 2dkqA17 VAL 23 HG13 -0.26 0.03 -0.16 -0.04 0.97 0.53 2dkqA17 VAL 23 HG23 0.25 0.01 -0.20 -0.04 0.95 0.97 2dkqA17 LEU 24 H 0.28 0.30 0.21 -0.55 8.37 8.61 2dkqA17 LEU 24 HA 0.23 0.18 0.91 -0.75 4.35 4.91 2dkqA17 LEU 24 HB2 0.18 0.00 -0.02 -0.04 1.64 1.76 2dkqA17 LEU 24 HB3 0.19 0.05 0.19 -0.04 1.64 2.03 2dkqA17 LEU 24 HG 0.28 0.01 -0.14 -0.04 1.64 1.75 2dkqA17 LEU 24 HD13 0.00 -0.00 -0.55 -0.04 0.93 0.34 2dkqA17 LEU 24 HD23 0.18 0.02 -0.23 -0.04 0.89 0.82 2dkqA17 TYR 25 H 0.31 0.74 0.28 -0.55 8.29 9.08 2dkqA17 TYR 25 HA -0.54 0.08 0.64 -0.75 4.56 3.99 2dkqA17 TYR 25 HB2 0.23 -0.06 0.02 -0.04 3.06 3.21 2dkqA17 TYR 25 HB3 0.09 0.11 0.24 -0.04 2.98 3.37 2dkqA17 TYR 25 HD2 -0.62 0.02 -0.05 -0.04 7.15 6.46 2dkqA17 TYR 25 HE2 -0.13 -0.00 -0.18 -0.04 6.85 6.50 2dkqA17 LEU 26 H -0.63 0.23 0.11 -0.55 8.37 7.53 2dkqA17 LEU 26 HA -0.61 0.09 0.39 -0.75 4.35 3.47 2dkqA17 LEU 26 HB2 -0.63 -0.12 -0.05 -0.04 1.64 0.79 2dkqA17 LEU 26 HB3 -0.92 0.06 -0.10 -0.04 1.64 0.63 2dkqA17 LEU 26 HG -0.47 0.01 -0.21 -0.04 1.64 0.93 2dkqA17 LEU 26 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.31 2dkqA17 LEU 26 HD23 -1.84 0.01 -0.17 -0.04 0.89 -1.15 2dkqA17 THR 27 H -0.76 0.20 0.07 -0.55 8.28 7.25 2dkqA17 THR 27 HA -0.76 0.11 0.32 -0.75 4.39 3.30 2dkqA17 THR 27 HB -0.35 0.25 -0.18 -0.04 4.32 3.99 2dkqA17 THR 27 HG23 -0.30 -0.02 -0.29 -0.04 1.22 0.57 2dkqA17 SER 28 H -0.16 0.26 0.13 -0.55 8.46 8.14 2dkqA17 SER 28 HA -0.19 0.15 1.11 -0.75 4.49 4.81 2dkqA17 SER 28 HB2 0.15 -0.02 -0.12 -0.04 3.95 3.92 2dkqA17 SER 28 HB3 -0.01 -0.00 0.00 -0.04 3.93 3.88 2dkqA17 VAL 29 H -0.20 0.50 0.26 -0.55 8.24 8.26 2dkqA17 VAL 29 HA -0.10 0.20 0.96 -0.75 4.13 4.44 2dkqA17 VAL 29 HB -0.12 -0.04 0.06 -0.04 2.12 1.98 2dkqA17 VAL 29 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 2dkqA17 VAL 29 HG23 -0.10 0.04 -0.15 -0.04 0.95 0.70 2dkqA17 GLU 30 H -0.08 0.19 0.14 -0.55 8.60 8.30 2dkqA17 GLU 30 HA -0.12 0.10 0.65 -0.75 4.29 4.17 2dkqA17 GLU 30 HB2 -0.05 0.02 0.22 -0.04 2.09 2.24 2dkqA17 GLU 30 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 2dkqA17 GLU 30 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 2dkqA17 GLU 30 HG3 -0.08 0.01 -0.04 -0.04 2.34 2.19 2dkqA17 THR 31 H -0.11 0.43 0.35 -0.55 8.28 8.40 2dkqA17 THR 31 HA -0.05 0.09 0.93 -0.75 4.39 4.61 2dkqA17 THR 31 HB -0.05 0.06 0.15 -0.04 4.32 4.44 2dkqA17 THR 31 HG23 -0.08 -0.03 -0.21 -0.04 1.22 0.85 2dkqA17 GLU 32 H -0.04 0.11 -0.20 -0.55 8.60 7.93 2dkqA17 GLU 32 HA -0.01 -0.11 0.49 -0.75 4.29 3.91 2dkqA17 GLU 32 HB2 0.06 0.09 0.03 -0.04 2.09 2.22 2dkqA17 GLU 32 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 2dkqA17 GLU 32 HG2 -0.00 -0.25 0.06 -0.04 2.34 2.11 2dkqA17 GLU 32 HG3 0.02 0.05 0.00 -0.04 2.34 2.38 2dkqA17 SER 33 H -0.01 -0.07 -0.31 -0.55 8.46 7.53 2dkqA17 SER 33 HA 0.01 0.23 0.80 -0.75 4.49 4.76 2dkqA17 SER 33 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2dkqA17 SER 33 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.82 2dkqA17 LEU 34 H -0.02 -0.16 -0.13 -0.55 8.37 7.51 2dkqA17 LEU 34 HA -0.03 0.05 0.48 -0.75 4.35 4.09 2dkqA17 LEU 34 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.66 2dkqA17 LEU 34 HB3 -0.04 -0.10 -0.08 -0.04 1.64 1.38 2dkqA17 LEU 34 HG -0.03 0.03 -0.03 -0.04 1.64 1.56 2dkqA17 LEU 34 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.69 2dkqA17 LEU 34 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 2dkqA17 THR 35 H -0.05 0.17 0.19 -0.55 8.28 8.04 2dkqA17 THR 35 HA -0.04 0.06 0.58 -0.75 4.39 4.24 2dkqA17 THR 35 HB -0.04 -0.02 -0.02 -0.04 4.32 4.20 2dkqA17 THR 35 HG23 -0.01 0.03 -0.34 -0.04 1.22 0.86 2dkqA17 GLY 36 H -0.07 0.19 0.11 -0.55 8.43 8.11 2dkqA17 GLY 36 HA2 -1.11 0.11 0.31 -0.51 4.01 2.82 2dkqA17 GLY 36 HA3 -0.48 0.27 0.89 -0.51 4.01 4.18 2dkqA17 PRO 37 HA 0.27 0.13 0.39 -0.51 4.44 4.72 2dkqA17 PRO 37 HB2 0.04 0.04 0.01 -0.04 2.28 2.34 2dkqA17 PRO 37 HB3 0.16 0.08 0.10 -0.04 2.02 2.32 2dkqA17 PRO 37 HG2 -0.10 0.04 0.06 -0.04 2.03 1.98 2dkqA17 PRO 37 HG3 -0.09 0.11 0.09 -0.04 2.03 2.09 2dkqA17 PRO 37 HD2 -0.37 0.20 0.31 -0.04 3.68 3.78 2dkqA17 PRO 37 HD3 -0.89 0.18 0.20 -0.04 3.65 3.11 2dkqA17 GLN 38 H -0.11 0.19 -0.41 -0.55 8.47 7.60 2dkqA17 GLN 38 HA -0.01 0.14 0.51 -0.75 4.36 4.25 2dkqA17 GLN 38 HB2 -0.05 0.07 0.05 -0.04 2.15 2.18 2dkqA17 GLN 38 HB3 -0.05 -0.00 -0.04 -0.04 2.02 1.88 2dkqA17 GLN 38 HG2 -0.03 -0.02 -0.10 -0.04 2.40 2.22 2dkqA17 GLN 38 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 2dkqA17 GLN 38 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2dkqA17 GLN 38 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.66 2dkqA17 ALA 39 H -0.05 0.15 -0.44 -0.55 8.40 7.51 2dkqA17 ALA 39 HA -0.03 0.05 0.22 -0.75 4.34 3.82 2dkqA17 ALA 39 HB3 -0.03 0.02 -0.25 -0.04 1.41 1.11 2dkqA17 VAL 40 H 0.05 0.24 -0.51 -0.55 8.24 7.48 2dkqA17 VAL 40 HA 0.00 0.04 0.19 -0.75 4.13 3.61 2dkqA17 VAL 40 HB 0.11 0.10 -0.04 -0.04 2.12 2.26 2dkqA17 VAL 40 HG13 0.08 0.01 -0.16 -0.04 0.97 0.85 2dkqA17 VAL 40 HG23 0.21 0.05 -0.15 -0.04 0.95 1.02 2dkqA17 ALA 41 H 0.03 0.28 -0.35 -0.55 8.40 7.82 2dkqA17 ALA 41 HA 0.02 -0.05 0.41 -0.75 4.34 3.96 2dkqA17 ALA 41 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 2dkqA17 ARG 42 H -0.01 0.57 -0.11 -0.55 8.46 8.34 2dkqA17 ARG 42 HA -0.02 0.00 0.30 -0.75 4.34 3.87 2dkqA17 ARG 42 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 2dkqA17 ARG 42 HB3 -0.04 0.14 0.11 -0.04 1.80 1.97 2dkqA17 ARG 42 HG2 -0.05 0.01 -0.23 -0.04 1.67 1.36 2dkqA17 ARG 42 HG3 -0.03 -0.04 -0.15 -0.04 1.67 1.41 2dkqA17 ARG 42 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2dkqA17 ARG 42 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 2dkqA17 ALA 43 H -0.06 0.42 -0.20 -0.55 8.40 8.02 2dkqA17 ALA 43 HA -0.09 -0.01 0.24 -0.75 4.34 3.73 2dkqA17 ALA 43 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.26 2dkqA17 SER 44 H -0.05 0.36 -0.38 -0.55 8.46 7.84 2dkqA17 SER 44 HA -0.09 0.01 0.39 -0.75 4.49 4.05 2dkqA17 SER 44 HB2 -0.01 0.14 0.23 -0.04 3.95 4.27 2dkqA17 SER 44 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 2dkqA17 SER 45 H -0.01 0.65 0.09 -0.55 8.46 8.64 2dkqA17 SER 45 HA 0.01 -0.02 0.36 -0.75 4.49 4.09 2dkqA17 SER 45 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 2dkqA17 SER 45 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 2dkqA17 ALA 46 H -0.03 0.61 -0.26 -0.55 8.40 8.18 2dkqA17 ALA 46 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 2dkqA17 ALA 46 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2dkqA17 ALA 47 H -0.05 0.38 -0.27 -0.55 8.40 7.91 2dkqA17 ALA 47 HA -0.07 -0.00 0.36 -0.75 4.34 3.87 2dkqA17 ALA 47 HB3 -0.15 -0.03 0.09 -0.04 1.41 1.28 2dkqA17 LEU 48 H 0.05 0.38 -0.12 -0.55 8.37 8.12 2dkqA17 LEU 48 HA 0.16 0.12 0.60 -0.75 4.35 4.48 2dkqA17 LEU 48 HB2 0.06 0.01 0.08 -0.04 1.64 1.76 2dkqA17 LEU 48 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2dkqA17 LEU 48 HG 0.23 0.02 -0.03 -0.04 1.64 1.82 2dkqA17 LEU 48 HD13 0.12 0.03 -0.09 -0.04 0.93 0.96 2dkqA17 LEU 48 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 2dkqA17 SER 49 H 0.03 0.43 -0.01 -0.55 8.46 8.36 2dkqA17 SER 49 HA 0.02 -0.03 0.41 -0.75 4.49 4.14 2dkqA17 SER 49 HB2 0.01 0.10 0.13 -0.04 3.95 4.15 2dkqA17 SER 49 HB3 0.01 -0.08 0.12 -0.04 3.93 3.94 2dkqA17 CYS 50 H 0.01 0.49 -0.03 -0.55 8.50 8.42 2dkqA17 CYS 50 HA 0.01 -0.11 0.35 -0.75 4.58 4.08 2dkqA17 CYS 50 HB2 0.00 -0.11 0.05 -0.04 2.97 2.87 2dkqA17 CYS 50 HB3 -0.00 0.04 0.14 -0.04 2.97 3.10 2dkqA17 SER 51 H 0.01 0.12 0.18 -0.55 8.46 8.23 2dkqA17 SER 51 HA 0.03 0.09 0.29 -0.75 4.49 4.15 2dkqA17 SER 51 HB2 0.02 -0.10 0.05 -0.04 3.95 3.87 2dkqA17 SER 51 HB3 0.02 0.20 -0.13 -0.04 3.93 3.97 2dkqA17 PRO 52 HA 0.02 0.04 0.36 -0.51 4.44 4.35 2dkqA17 PRO 52 HB2 0.02 0.12 0.03 -0.04 2.28 2.41 2dkqA17 PRO 52 HB3 0.01 -0.03 0.12 -0.04 2.02 2.09 2dkqA17 PRO 52 HG2 0.02 0.09 0.00 -0.04 2.03 2.11 2dkqA17 PRO 52 HG3 0.02 -0.02 0.08 -0.04 2.03 2.06 2dkqA17 PRO 52 HD2 0.02 0.09 0.30 -0.04 3.68 4.05 2dkqA17 PRO 52 HD3 0.01 0.03 0.21 -0.04 3.65 3.87 2dkqA17 ARG 53 H 0.03 0.00 0.14 -0.55 8.46 8.08 2dkqA17 ARG 53 HA 0.12 0.23 0.39 -0.75 4.34 4.33 2dkqA17 ARG 53 HB2 0.02 -0.13 0.15 -0.04 1.90 1.90 2dkqA17 ARG 53 HB3 0.08 0.13 0.02 -0.04 1.80 1.99 2dkqA17 ARG 53 HG2 0.07 0.15 0.13 -0.04 1.67 1.99 2dkqA17 ARG 53 HG3 -0.01 -0.09 0.12 -0.04 1.67 1.65 2dkqA17 ARG 53 HD2 -0.17 -0.01 0.04 -0.04 3.22 3.03 2dkqA17 ARG 53 HD3 -0.33 0.02 0.05 -0.04 3.22 2.91 2dkqA17 PRO 54 HA 0.06 0.04 0.42 -0.51 4.44 4.46 2dkqA17 PRO 54 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.20 2dkqA17 PRO 54 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2dkqA17 PRO 54 HG2 0.21 -0.05 -0.00 -0.04 2.03 2.15 2dkqA17 PRO 54 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 2dkqA17 PRO 54 HD2 0.43 0.01 0.23 -0.04 3.68 4.30 2dkqA17 PRO 54 HD3 0.14 0.32 0.16 -0.04 3.65 4.23 2dkqA17 THR 55 H 0.05 0.09 0.10 -0.55 8.28 7.97 2dkqA17 THR 55 HA 0.13 0.21 0.88 -0.75 4.39 4.85 2dkqA17 THR 55 HB 0.06 -0.07 0.20 -0.04 4.32 4.48 2dkqA17 THR 55 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.22 2dkqA17 PRO 56 HA -0.04 0.31 0.56 -0.51 4.44 4.75 2dkqA17 PRO 56 HB2 0.13 -0.10 -0.19 -0.04 2.28 2.08 2dkqA17 PRO 56 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.86 2dkqA17 PRO 56 HG2 0.28 -0.07 0.02 -0.04 2.03 2.22 2dkqA17 PRO 56 HG3 0.75 0.01 -0.03 -0.04 2.03 2.72 2dkqA17 PRO 56 HD2 0.22 0.05 0.28 -0.04 3.68 4.19 2dkqA17 PRO 56 HD3 0.38 0.32 -0.09 -0.04 3.65 4.23 2dkqA17 ALA 57 H 0.17 0.51 0.32 -0.55 8.40 8.85 2dkqA17 ALA 57 HA 0.14 0.16 0.86 -0.75 4.34 4.74 2dkqA17 ALA 57 HB3 0.18 0.02 0.02 -0.04 1.41 1.59 2dkqA17 VAL 58 H 0.12 0.13 0.20 -0.55 8.24 8.14 2dkqA17 VAL 58 HA 0.19 0.24 0.88 -0.75 4.13 4.69 2dkqA17 VAL 58 HB 0.11 0.07 0.08 -0.04 2.12 2.33 2dkqA17 VAL 58 HG13 0.11 0.01 0.00 -0.04 0.97 1.05 2dkqA17 VAL 58 HG23 0.07 -0.02 0.06 -0.04 0.95 1.02 2dkqA17 VAL 59 H 0.22 0.45 0.34 -0.55 8.24 8.70 2dkqA17 VAL 59 HA 0.09 0.17 0.88 -0.75 4.13 4.52 2dkqA17 VAL 59 HB 0.19 0.04 0.22 -0.04 2.12 2.52 2dkqA17 VAL 59 HG13 0.19 0.00 -0.26 -0.04 0.97 0.86 2dkqA17 VAL 59 HG23 0.44 0.00 -0.17 -0.04 0.95 1.18 2dkqA17 HIS 60 H 0.13 0.40 0.35 -0.55 8.41 8.76 2dkqA17 HIS 60 HA 0.05 0.08 0.70 -0.75 4.63 4.70 2dkqA17 HIS 60 HB2 -0.03 0.02 0.02 -0.04 3.26 3.24 2dkqA17 HIS 60 HB3 -0.06 -0.15 0.17 -0.04 3.20 3.11 2dkqA17 HIS 60 HD2 -0.13 -0.04 -0.36 -0.04 6.97 6.40 2dkqA17 HIS 60 HE1 -0.04 0.02 -0.15 -0.04 7.75 7.54 2dkqA17 PHE 61 H -0.25 0.43 0.29 -0.55 8.34 8.26 2dkqA17 PHE 61 HA -0.32 0.22 1.09 -0.75 4.62 4.85 2dkqA17 PHE 61 HB2 -0.17 -0.15 0.04 -0.04 3.15 2.83 2dkqA17 PHE 61 HB3 -0.21 0.02 0.20 -0.04 3.06 3.03 2dkqA17 PHE 61 HD2 -0.36 -0.01 -0.22 -0.04 7.28 6.66 2dkqA17 PHE 61 HE2 -0.38 0.01 -0.16 -0.04 7.38 6.82 2dkqA17 PHE 61 HZ -0.16 -0.04 -0.16 -0.04 7.32 6.91 2dkqA17 LYS 62 H -0.67 0.37 0.31 -0.55 8.42 7.88 2dkqA17 LYS 62 HA -0.15 0.27 0.90 -0.75 4.32 4.59 2dkqA17 LYS 62 HB2 -0.28 -0.04 -0.28 -0.04 1.87 1.23 2dkqA17 LYS 62 HB3 -0.13 -0.06 -0.06 -0.04 1.79 1.51 2dkqA17 LYS 62 HG2 -0.06 0.10 0.07 -0.04 1.46 1.52 2dkqA17 LYS 62 HG3 0.09 -0.03 -0.08 -0.04 1.46 1.40 2dkqA17 LYS 62 HD2 0.01 -0.05 -0.16 -0.04 1.69 1.45 2dkqA17 LYS 62 HD3 -0.04 -0.03 -0.35 -0.04 1.68 1.22 2dkqA17 LYS 62 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 2dkqA17 LYS 62 HE3 -0.00 0.00 -0.13 -0.04 2.99 2.82 2dkqA17 VAL 63 H -0.05 0.36 0.21 -0.55 8.24 8.21 2dkqA17 VAL 63 HA -0.08 0.24 1.10 -0.75 4.13 4.63 2dkqA17 VAL 63 HB 0.37 -0.01 0.14 -0.04 2.12 2.57 2dkqA17 VAL 63 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 2dkqA17 VAL 63 HG23 0.10 0.02 -0.18 -0.04 0.95 0.84 2dkqA17 SER 64 H -0.00 0.74 0.32 -0.55 8.46 8.97 2dkqA17 SER 64 HA 0.07 0.23 0.88 -0.75 4.49 4.92 2dkqA17 SER 64 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 2dkqA17 SER 64 HB3 0.03 0.07 -0.18 -0.04 3.93 3.81 2dkqA17 ALA 65 H 0.03 0.20 0.15 -0.55 8.40 8.23 2dkqA17 ALA 65 HA -0.00 0.15 0.37 -0.75 4.34 4.10 2dkqA17 ALA 65 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 2dkqA17 GLN 66 H 0.04 -0.03 -0.58 -0.55 8.47 7.35 2dkqA17 GLN 66 HA 0.02 0.08 0.58 -0.75 4.36 4.28 2dkqA17 GLN 66 HB2 0.08 -0.03 -0.06 -0.04 2.15 2.10 2dkqA17 GLN 66 HB3 0.03 0.04 -0.07 -0.04 2.02 1.99 2dkqA17 GLN 66 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 2dkqA17 GLN 66 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 2dkqA17 GLN 66 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.87 2dkqA17 GLN 66 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 2dkqA17 GLY 67 H 0.04 0.45 -0.26 -0.55 8.43 8.12 2dkqA17 GLY 67 HA2 0.03 0.03 0.16 -0.51 4.01 3.72 2dkqA17 GLY 67 HA3 0.09 0.38 0.66 -0.51 4.01 4.63 2dkqA17 ILE 68 H 0.05 0.26 0.13 -0.55 8.25 8.15 2dkqA17 ILE 68 HA -0.26 0.26 1.04 -0.75 4.18 4.47 2dkqA17 ILE 68 HB 0.01 -0.04 0.09 -0.04 1.89 1.92 2dkqA17 ILE 68 HG12 -0.13 -0.04 -0.13 -0.04 1.49 1.15 2dkqA17 ILE 68 HG13 -0.53 -0.04 -0.05 -0.04 1.21 0.55 2dkqA17 ILE 68 HG23 -0.64 -0.00 -0.05 -0.04 0.93 0.21 2dkqA17 ILE 68 HD13 -0.42 0.04 -0.04 -0.04 0.88 0.42 2dkqA17 THR 69 H -0.40 0.51 0.29 -0.55 8.28 8.14 2dkqA17 THR 69 HA -0.65 0.17 1.07 -0.75 4.39 4.22 2dkqA17 THR 69 HB -0.23 -0.04 0.01 -0.04 4.32 4.02 2dkqA17 THR 69 HG23 -0.28 -0.01 -0.14 -0.04 1.22 0.75 2dkqA17 LEU 70 H -0.33 0.47 0.30 -0.55 8.37 8.27 2dkqA17 LEU 70 HA -0.07 0.49 1.07 -0.75 4.35 5.09 2dkqA17 LEU 70 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 2dkqA17 LEU 70 HB3 0.15 -0.03 0.06 -0.04 1.64 1.78 2dkqA17 LEU 70 HG -0.26 -0.07 -0.39 -0.04 1.64 0.88 2dkqA17 LEU 70 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2dkqA17 LEU 70 HD23 -0.28 0.05 -0.02 -0.04 0.89 0.60 2dkqA17 THR 71 H 0.07 0.18 0.34 -0.55 8.28 8.33 2dkqA17 THR 71 HA -0.18 0.19 0.99 -0.75 4.39 4.63 2dkqA17 THR 71 HB -0.06 -0.08 0.03 -0.04 4.32 4.16 2dkqA17 THR 71 HG23 -0.21 0.02 0.03 -0.04 1.22 1.02 2dkqA17 ASP 72 H -0.29 0.54 0.40 -0.55 8.40 8.50 2dkqA17 ASP 72 HA -0.16 0.11 0.99 -0.75 4.63 4.81 2dkqA17 ASP 72 HB2 -1.05 -0.07 -0.21 -0.04 2.71 1.34 2dkqA17 ASP 72 HB3 -0.33 0.10 0.25 -0.04 2.70 2.68 2dkqA17 ASN 73 H -0.04 0.08 0.26 -0.55 8.53 8.28 2dkqA17 ASN 73 HA 0.06 0.29 1.02 -0.75 4.76 5.37 2dkqA17 ASN 73 HB2 0.01 0.06 0.02 -0.04 2.88 2.93 2dkqA17 ASN 73 HB3 0.01 0.04 -0.01 -0.04 2.79 2.79 2dkqA17 ASN 73 HD21 -0.00 -0.05 0.06 -0.04 7.03 6.99 2dkqA17 ASN 73 HD22 0.02 0.10 0.09 -0.04 7.74 7.91 2dkqA17 GLN 74 H -0.01 0.06 0.22 -0.55 8.47 8.20 2dkqA17 GLN 74 HA 0.00 0.16 0.40 -0.75 4.36 4.17 2dkqA17 GLN 74 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 2dkqA17 GLN 74 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 2dkqA17 GLN 74 HG2 0.03 0.07 0.08 -0.04 2.40 2.53 2dkqA17 GLN 74 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 2dkqA17 GLN 74 HE21 0.03 0.05 0.06 -0.04 6.97 7.07 2dkqA17 GLN 74 HE22 0.04 0.03 0.09 -0.04 7.69 7.81 2dkqA17 ARG 75 H -0.02 -0.08 -0.85 -0.55 8.46 6.96 2dkqA17 ARG 75 HA -0.03 0.09 -0.01 -0.75 4.34 3.64 2dkqA17 ARG 75 HB2 -0.04 0.11 -0.32 -0.04 1.90 1.61 2dkqA17 ARG 75 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 2dkqA17 ARG 75 HG2 0.08 -0.07 -0.10 -0.04 1.67 1.55 2dkqA17 ARG 75 HG3 -0.01 0.17 -0.14 -0.04 1.67 1.65 2dkqA17 ARG 75 HD2 -0.50 0.00 -0.02 -0.04 3.22 2.66 2dkqA17 ARG 75 HD3 -0.18 0.02 -0.05 -0.04 3.22 2.96 2dkqA17 LYS 76 H -0.01 -0.11 -0.46 -0.55 8.42 7.29 2dkqA17 LYS 76 HA 0.03 0.20 0.51 -0.75 4.32 4.31 2dkqA17 LYS 76 HB2 0.05 -0.15 0.07 -0.04 1.87 1.80 2dkqA17 LYS 76 HB3 0.06 0.07 -0.06 -0.04 1.79 1.83 2dkqA17 LYS 76 HG2 0.03 0.09 -0.00 -0.04 1.46 1.54 2dkqA17 LYS 76 HG3 0.03 -0.09 -0.03 -0.04 1.46 1.33 2dkqA17 LYS 76 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 2dkqA17 LYS 76 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 2dkqA17 LYS 76 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2dkqA17 LYS 76 HE3 0.03 -0.05 0.02 -0.04 2.99 2.96 2dkqA17 LEU 77 H 0.07 -0.06 -0.01 -0.55 8.37 7.83 2dkqA17 LEU 77 HA 0.12 0.25 0.79 -0.75 4.35 4.76 2dkqA17 LEU 77 HB2 0.37 -0.08 0.04 -0.04 1.64 1.93 2dkqA17 LEU 77 HB3 0.22 0.03 -0.02 -0.04 1.64 1.83 2dkqA17 LEU 77 HG 0.16 -0.11 -0.08 -0.04 1.64 1.57 2dkqA17 LEU 77 HD13 0.36 0.01 -0.05 -0.04 0.93 1.21 2dkqA17 LEU 77 HD23 0.13 0.03 -0.06 -0.04 0.89 0.94 2dkqA17 PHE 78 H 0.08 0.05 0.03 -0.55 8.34 7.94 2dkqA17 PHE 78 HA 0.06 0.22 0.60 -0.75 4.62 4.75 2dkqA17 PHE 78 HB2 0.02 -0.01 -0.04 -0.04 3.15 3.08 2dkqA17 PHE 78 HB3 0.00 0.09 -0.30 -0.04 3.06 2.80 2dkqA17 PHE 78 HD2 -0.08 -0.04 -0.34 -0.04 7.28 6.77 2dkqA17 PHE 78 HE2 -0.25 -0.00 -0.28 -0.04 7.38 6.81 2dkqA17 PHE 78 HZ -0.12 0.01 -0.21 -0.04 7.32 6.96 2dkqA17 PHE 79 H 0.25 0.17 0.08 -0.55 8.34 8.29 2dkqA17 PHE 79 HA -0.19 0.11 0.64 -0.75 4.62 4.43 2dkqA17 PHE 79 HB2 -0.03 0.05 0.05 -0.04 3.15 3.18 2dkqA17 PHE 79 HB3 0.00 -0.02 0.18 -0.04 3.06 3.18 2dkqA17 PHE 79 HD2 -0.05 0.01 0.06 -0.04 7.28 7.25 2dkqA17 PHE 79 HE2 -0.04 0.02 0.04 -0.04 7.38 7.36 2dkqA17 PHE 79 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 2dkqA17 ARG 80 H 0.11 0.18 0.15 -0.55 8.46 8.34 2dkqA17 ARG 80 HA -0.09 0.11 0.53 -0.75 4.34 4.13 2dkqA17 ARG 80 HB2 -0.27 0.10 0.13 -0.04 1.90 1.81 2dkqA17 ARG 80 HB3 -0.80 0.07 -0.12 -0.04 1.80 0.90 2dkqA17 ARG 80 HG2 -0.49 -0.04 -0.07 -0.04 1.67 1.03 2dkqA17 ARG 80 HG3 -0.11 -0.00 -0.11 -0.04 1.67 1.40 2dkqA17 ARG 80 HD2 -0.16 0.03 -0.09 -0.04 3.22 2.96 2dkqA17 ARG 80 HD3 -0.28 0.01 -0.05 -0.04 3.22 2.86 2dkqA17 ARG 81 H -0.03 0.55 0.15 -0.55 8.46 8.58 2dkqA17 ARG 81 HA -0.09 0.10 0.74 -0.75 4.34 4.34 2dkqA17 ARG 81 HB2 -0.21 -0.05 -0.09 -0.04 1.90 1.51 2dkqA17 ARG 81 HB3 -0.44 0.04 -0.10 -0.04 1.80 1.26 2dkqA17 ARG 81 HG2 0.08 0.07 -0.36 -0.04 1.67 1.42 2dkqA17 ARG 81 HG3 -0.19 -0.02 -0.14 -0.04 1.67 1.27 2dkqA17 ARG 81 HD2 0.06 -0.03 0.00 -0.04 3.22 3.21 2dkqA17 ARG 81 HD3 0.11 0.01 0.02 -0.04 3.22 3.32 2dkqA17 HIS 82 H -0.14 0.20 0.14 -0.55 8.41 8.07 2dkqA17 HIS 82 HA -0.41 0.22 1.10 -0.75 4.63 4.80 2dkqA17 HIS 82 HB2 -0.15 -0.06 -0.04 -0.04 3.26 2.97 2dkqA17 HIS 82 HB3 -0.11 0.01 0.03 -0.04 3.20 3.08 2dkqA17 HIS 82 HD2 -0.08 -0.03 -0.08 -0.04 6.97 6.73 2dkqA17 HIS 82 HE1 -0.05 -0.03 -0.38 -0.04 7.75 7.24 2dkqA17 TYR 83 H -0.07 0.55 0.27 -0.55 8.29 8.49 2dkqA17 TYR 83 HA 0.07 0.20 1.00 -0.75 4.56 5.07 2dkqA17 TYR 83 HB2 0.06 -0.09 0.11 -0.04 3.06 3.11 2dkqA17 TYR 83 HB3 0.07 0.05 0.08 -0.04 2.98 3.13 2dkqA17 TYR 83 HD2 0.04 0.05 -0.11 -0.04 7.15 7.09 2dkqA17 TYR 83 HE2 -0.19 -0.03 -0.12 -0.04 6.85 6.47 2dkqA17 PRO 84 HA 0.05 0.29 0.57 -0.51 4.44 4.84 2dkqA17 PRO 84 HB2 0.04 -0.19 0.15 -0.04 2.28 2.24 2dkqA17 PRO 84 HB3 0.02 0.08 0.17 -0.04 2.02 2.25 2dkqA17 PRO 84 HG2 0.06 -0.22 0.09 -0.04 2.03 1.92 2dkqA17 PRO 84 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 2dkqA17 PRO 84 HD2 0.18 0.11 0.24 -0.04 3.68 4.17 2dkqA17 PRO 84 HD3 0.11 0.21 0.22 -0.04 3.65 4.15 2dkqA17 VAL 85 H 0.04 0.12 0.19 -0.55 8.24 8.04 2dkqA17 VAL 85 HA 0.05 0.04 0.35 -0.75 4.13 3.81 2dkqA17 VAL 85 HB 0.02 0.19 -0.03 -0.04 2.12 2.26 2dkqA17 VAL 85 HG13 0.02 -0.06 0.02 -0.04 0.97 0.90 2dkqA17 VAL 85 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 2dkqA17 ASN 86 H 0.04 -0.04 -0.16 -0.55 8.53 7.82 2dkqA17 ASN 86 HA 0.03 0.20 0.44 -0.75 4.76 4.67 2dkqA17 ASN 86 HB2 0.02 -0.03 0.08 -0.04 2.88 2.92 2dkqA17 ASN 86 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 2dkqA17 ASN 86 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.97 2dkqA17 ASN 86 HD22 0.03 0.01 -0.03 -0.04 7.74 7.70 2dkqA17 SER 87 H 0.05 0.01 -0.17 -0.55 8.46 7.81 2dkqA17 SER 87 HA 0.02 0.04 0.33 -0.75 4.49 4.12 2dkqA17 SER 87 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 2dkqA17 SER 87 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 2dkqA17 ILE 88 H 0.08 0.18 -0.55 -0.55 8.25 7.41 2dkqA17 ILE 88 HA 0.12 -0.06 0.53 -0.75 4.18 4.03 2dkqA17 ILE 88 HB 0.07 0.18 0.07 -0.04 1.89 2.16 2dkqA17 ILE 88 HG12 0.21 -0.08 -0.07 -0.04 1.49 1.52 2dkqA17 ILE 88 HG13 0.14 -0.04 -0.02 -0.04 1.21 1.25 2dkqA17 ILE 88 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.76 2dkqA17 ILE 88 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.84 2dkqA17 THR 89 H 0.11 0.32 0.52 -0.55 8.28 8.68 2dkqA17 THR 89 HA 0.08 0.25 0.89 -0.75 4.39 4.86 2dkqA17 THR 89 HB 0.09 -0.07 0.06 -0.04 4.32 4.35 2dkqA17 THR 89 HG23 0.05 0.06 -0.04 -0.04 1.22 1.25 2dkqA17 PHE 90 H 0.20 0.31 0.33 -0.55 8.34 8.63 2dkqA17 PHE 90 HA 0.05 0.27 0.84 -0.75 4.62 5.03 2dkqA17 PHE 90 HB2 0.03 0.08 -0.07 -0.04 3.15 3.15 2dkqA17 PHE 90 HB3 0.04 -0.09 0.07 -0.04 3.06 3.05 2dkqA17 PHE 90 HD2 0.04 0.10 -0.06 -0.04 7.28 7.32 2dkqA17 PHE 90 HE2 0.04 0.06 -0.16 -0.04 7.38 7.27 2dkqA17 PHE 90 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 2dkqA17 SER 91 H -1.72 0.25 0.10 -0.55 8.46 6.54 2dkqA17 SER 91 HA -0.11 -0.02 0.56 -0.75 4.49 4.17 2dkqA17 SER 91 HB2 -0.12 0.02 -0.28 -0.04 3.95 3.52 2dkqA17 SER 91 HB3 -0.06 -0.04 -0.05 -0.04 3.93 3.74 2dkqA17 SER 92 H -0.03 0.43 0.23 -0.55 8.46 8.55 2dkqA17 SER 92 HA -0.06 -0.01 0.45 -0.75 4.49 4.12 2dkqA17 SER 92 HB2 -0.26 0.21 0.04 -0.04 3.95 3.90 2dkqA17 SER 92 HB3 0.07 -0.07 -0.10 -0.04 3.93 3.79 2dkqA17 THR 93 H 0.06 0.09 0.12 -0.55 8.28 8.00 2dkqA17 THR 93 HA 0.24 -0.08 0.49 -0.75 4.39 4.28 2dkqA17 THR 93 HB 0.10 0.13 0.16 -0.04 4.32 4.67 2dkqA17 THR 93 HG23 0.03 -0.04 -0.07 -0.04 1.22 1.10 2dkqA17 ASP 94 H 0.16 0.40 0.39 -0.55 8.40 8.80 2dkqA17 ASP 94 HA 0.09 0.09 0.37 -0.75 4.63 4.42 2dkqA17 ASP 94 HB2 0.08 -0.06 -0.20 -0.04 2.71 2.50 2dkqA17 ASP 94 HB3 0.09 0.10 0.20 -0.04 2.70 3.05 2dkqA17 PRO 95 HA 0.06 0.14 0.43 -0.51 4.44 4.57 2dkqA17 PRO 95 HB2 0.04 0.05 -0.01 -0.04 2.28 2.33 2dkqA17 PRO 95 HB3 0.07 0.06 0.12 -0.04 2.02 2.22 2dkqA17 PRO 95 HG2 0.04 -0.09 0.16 -0.04 2.03 2.10 2dkqA17 PRO 95 HG3 0.06 0.17 0.14 -0.04 2.03 2.36 2dkqA17 PRO 95 HD2 0.06 0.03 0.14 -0.04 3.68 3.87 2dkqA17 PRO 95 HD3 0.09 0.27 0.18 -0.04 3.65 4.15 2dkqA17 GLN 96 H 0.04 0.11 0.01 -0.55 8.47 8.09 2dkqA17 GLN 96 HA 0.03 0.11 0.33 -0.75 4.36 4.08 2dkqA17 GLN 96 HB2 0.04 -0.08 0.05 -0.04 2.15 2.11 2dkqA17 GLN 96 HB3 0.04 0.06 0.00 -0.04 2.02 2.08 2dkqA17 GLN 96 HG2 0.03 0.04 0.02 -0.04 2.40 2.44 2dkqA17 GLN 96 HG3 0.03 0.05 0.04 -0.04 2.39 2.47 2dkqA17 GLN 96 HE21 0.02 0.07 -0.02 -0.04 6.97 7.00 2dkqA17 GLN 96 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 2dkqA17 ASP 97 H 0.06 -0.01 -0.83 -0.55 8.40 7.07 2dkqA17 ASP 97 HA 0.06 0.02 0.25 -0.75 4.63 4.21 2dkqA17 ASP 97 HB2 0.04 0.13 -0.25 -0.04 2.71 2.59 2dkqA17 ASP 97 HB3 0.04 0.10 0.20 -0.04 2.70 3.00 2dkqA17 ARG 98 H 0.06 -0.11 -0.29 -0.55 8.46 7.58 2dkqA17 ARG 98 HA 0.06 0.17 0.54 -0.75 4.34 4.36 2dkqA17 ARG 98 HB2 0.06 -0.06 -0.06 -0.04 1.90 1.81 2dkqA17 ARG 98 HB3 0.09 -0.01 -0.12 -0.04 1.80 1.72 2dkqA17 ARG 98 HG2 0.08 0.04 -0.02 -0.04 1.67 1.72 2dkqA17 ARG 98 HG3 0.07 -0.10 0.13 -0.04 1.67 1.73 2dkqA17 ARG 98 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2dkqA17 ARG 98 HD3 0.04 0.06 -0.03 -0.04 3.22 3.25 2dkqA17 ARG 99 H 0.07 0.15 0.16 -0.55 8.46 8.29 2dkqA17 ARG 99 HA 0.12 0.33 0.99 -0.75 4.34 5.03 2dkqA17 ARG 99 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 2dkqA17 ARG 99 HB3 0.06 -0.08 -0.01 -0.04 1.80 1.73 2dkqA17 ARG 99 HG2 0.05 0.02 -0.17 -0.04 1.67 1.53 2dkqA17 ARG 99 HG3 0.03 -0.00 -0.05 -0.04 1.67 1.61 2dkqA17 ARG 99 HD2 0.05 -0.06 -0.24 -0.04 3.22 2.93 2dkqA17 ARG 99 HD3 0.07 0.06 -0.34 -0.04 3.22 2.97 2dkqA17 TRP 100 H 0.26 0.70 0.26 -0.55 7.97 8.64 2dkqA17 TRP 100 HA 0.01 0.16 0.81 -0.75 4.62 4.85 2dkqA17 TRP 100 HB2 0.02 -0.02 -0.11 -0.04 3.23 3.08 2dkqA17 TRP 100 HB3 0.03 -0.02 0.01 -0.04 3.23 3.21 2dkqA17 TRP 100 HD1 0.03 -0.05 -0.21 -0.04 7.22 6.95 2dkqA17 TRP 100 HE1 0.00 -0.02 -0.18 -0.04 10.20 9.97 2dkqA17 TRP 100 HE3 -0.01 -0.04 -0.08 -0.04 7.59 7.42 2dkqA17 TRP 100 HZ2 -0.03 0.11 -0.06 -0.04 7.44 7.41 2dkqA17 TRP 100 HZ3 -0.03 0.08 -0.11 -0.04 7.13 7.03 2dkqA17 TRP 100 HH2 -0.03 0.11 -0.00 -0.04 7.19 7.22 2dkqA17 THR 101 H -0.50 0.21 0.09 -0.55 8.28 7.53 2dkqA17 THR 101 HA -0.24 0.13 0.55 -0.75 4.39 4.07 2dkqA17 THR 101 HB -0.45 0.02 0.19 -0.04 4.32 4.04 2dkqA17 THR 101 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.91 2dkqA17 ASN 102 H -0.18 0.57 0.41 -0.55 8.53 8.77 2dkqA17 ASN 102 HA -0.14 0.11 0.32 -0.75 4.76 4.30 2dkqA17 ASN 102 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2dkqA17 ASN 102 HB3 0.05 -0.15 0.03 -0.04 2.79 2.68 2dkqA17 ASN 102 HD21 0.12 0.02 -0.13 -0.04 7.03 7.00 2dkqA17 ASN 102 HD22 0.24 0.00 -0.12 -0.04 7.74 7.81 2dkqA17 PRO 103 HA -0.06 0.14 0.44 -0.51 4.44 4.46 2dkqA17 PRO 103 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 2dkqA17 PRO 103 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 2dkqA17 PRO 103 HG2 0.07 -0.01 -0.01 -0.04 2.03 2.04 2dkqA17 PRO 103 HG3 0.11 0.13 0.06 -0.04 2.03 2.29 2dkqA17 PRO 103 HD2 0.12 0.04 0.17 -0.04 3.68 3.97 2dkqA17 PRO 103 HD3 0.14 0.23 0.17 -0.04 3.65 4.15 2dkqA17 ASP 104 H -0.00 0.03 -0.68 -0.55 8.40 7.20 2dkqA17 ASP 104 HA 0.00 0.19 0.65 -0.75 4.63 4.72 2dkqA17 ASP 104 HB2 0.02 0.00 -0.09 -0.04 2.71 2.60 2dkqA17 ASP 104 HB3 0.02 0.02 0.08 -0.04 2.70 2.77 2dkqA17 GLY 105 H -0.05 0.30 -0.44 -0.55 8.43 7.69 2dkqA17 GLY 105 HA2 -0.05 0.04 0.24 -0.51 4.01 3.73 2dkqA17 GLY 105 HA3 -0.03 0.07 0.46 -0.51 4.01 4.01 2dkqA17 THR 106 H -0.06 0.27 0.02 -0.55 8.28 7.96 2dkqA17 THR 106 HA -0.02 0.10 0.60 -0.75 4.39 4.32 2dkqA17 THR 106 HB 0.01 0.07 0.02 -0.04 4.32 4.37 2dkqA17 THR 106 HG23 -0.00 0.03 -0.25 -0.04 1.22 0.96 2dkqA17 THR 107 H -0.01 0.14 0.14 -0.55 8.28 8.01 2dkqA17 THR 107 HA -0.02 0.24 0.75 -0.75 4.39 4.60 2dkqA17 THR 107 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 2dkqA17 THR 107 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.02 2dkqA17 SER 108 H 0.09 0.19 0.20 -0.55 8.46 8.40 2dkqA17 SER 108 HA 0.07 0.11 0.62 -0.75 4.49 4.54 2dkqA17 SER 108 HB2 0.22 -0.01 -0.06 -0.04 3.95 4.06 2dkqA17 SER 108 HB3 0.13 0.02 0.09 -0.04 3.93 4.14 2dkqA17 LYS 109 H 0.09 0.15 0.20 -0.55 8.42 8.31 2dkqA17 LYS 109 HA 0.11 0.26 0.73 -0.75 4.32 4.66 2dkqA17 LYS 109 HB2 0.05 0.05 0.15 -0.04 1.87 2.07 2dkqA17 LYS 109 HB3 0.06 -0.18 0.15 -0.04 1.79 1.77 2dkqA17 LYS 109 HG2 0.10 0.13 0.09 -0.04 1.46 1.73 2dkqA17 LYS 109 HG3 0.07 0.13 0.10 -0.04 1.46 1.71 2dkqA17 LYS 109 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 2dkqA17 LYS 109 HD3 0.02 -0.22 0.07 -0.04 1.68 1.52 2dkqA17 LYS 109 HE2 0.04 0.10 0.05 -0.04 2.99 3.15 2dkqA17 LYS 109 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 2dkqA17 ILE 110 H 0.12 0.29 0.29 -0.55 8.25 8.40 2dkqA17 ILE 110 HA 0.15 0.28 1.08 -0.75 4.18 4.93 2dkqA17 ILE 110 HB 0.09 -0.10 0.14 -0.04 1.89 1.98 2dkqA17 ILE 110 HG12 0.09 0.04 -0.11 -0.04 1.49 1.47 2dkqA17 ILE 110 HG13 0.17 0.05 -0.12 -0.04 1.21 1.26 2dkqA17 ILE 110 HG23 -0.03 0.03 0.04 -0.04 0.93 0.93 2dkqA17 ILE 110 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.73 2dkqA17 PHE 111 H 0.11 0.95 0.46 -0.55 8.34 9.30 2dkqA17 PHE 111 HA 0.07 -0.06 0.70 -0.75 4.62 4.58 2dkqA17 PHE 111 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 2dkqA17 PHE 111 HB3 0.04 -0.05 -0.34 -0.04 3.06 2.67 2dkqA17 PHE 111 HD2 0.07 -0.02 -0.25 -0.04 7.28 7.05 2dkqA17 PHE 111 HE2 -0.04 -0.01 -0.24 -0.04 7.38 7.04 2dkqA17 PHE 111 HZ -0.82 0.04 -0.15 -0.04 7.32 6.35 2dkqA17 GLY 112 H 0.20 0.34 0.18 -0.55 8.43 8.60 2dkqA17 GLY 112 HA2 0.05 0.20 0.61 -0.51 4.01 4.37 2dkqA17 GLY 112 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 2dkqA17 PHE 113 H -0.01 0.40 0.25 -0.55 8.34 8.42 2dkqA17 PHE 113 HA 0.07 0.10 0.92 -0.75 4.62 4.96 2dkqA17 PHE 113 HB2 0.09 0.12 0.09 -0.04 3.15 3.41 2dkqA17 PHE 113 HB3 0.12 -0.02 -0.03 -0.04 3.06 3.09 2dkqA17 PHE 113 HD2 0.14 -0.06 -0.10 -0.04 7.28 7.22 2dkqA17 PHE 113 HE2 0.17 0.04 -0.07 -0.04 7.38 7.48 2dkqA17 PHE 113 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 2dkqA17 VAL 114 H 0.23 0.44 0.06 -0.55 8.24 8.42 2dkqA17 VAL 114 HA -0.08 0.18 0.90 -0.75 4.13 4.38 2dkqA17 VAL 114 HB 0.20 -0.07 0.18 -0.04 2.12 2.39 2dkqA17 VAL 114 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2dkqA17 VAL 114 HG23 0.18 -0.02 -0.25 -0.04 0.95 0.83 2dkqA17 ALA 115 H -0.09 0.36 0.10 -0.55 8.40 8.22 2dkqA17 ALA 115 HA 0.06 0.33 0.88 -0.75 4.34 4.85 2dkqA17 ALA 115 HB3 0.10 0.02 -0.19 -0.04 1.41 1.30 2dkqA17 LYS 116 H -0.01 0.24 0.13 -0.55 8.42 8.23 2dkqA17 LYS 116 HA -0.08 0.03 0.52 -0.75 4.32 4.04 2dkqA17 LYS 116 HB2 -0.03 -0.11 0.08 -0.04 1.87 1.77 2dkqA17 LYS 116 HB3 -0.07 0.05 0.03 -0.04 1.79 1.76 2dkqA17 LYS 116 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 2dkqA17 LYS 116 HG3 0.01 0.30 0.16 -0.04 1.46 1.89 2dkqA17 LYS 116 HD2 0.01 -0.12 -0.08 -0.04 1.69 1.46 2dkqA17 LYS 116 HD3 0.02 0.20 0.04 -0.04 1.68 1.89 2dkqA17 LYS 116 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2dkqA17 LYS 116 HE3 0.03 0.13 -0.13 -0.04 2.99 2.98 2dkqA17 LYS 117 H -0.16 0.58 0.33 -0.55 8.42 8.61 2dkqA17 LYS 117 HA -0.17 0.06 0.44 -0.75 4.32 3.90 2dkqA17 LYS 117 HB2 -0.26 0.30 0.40 -0.04 1.87 2.27 2dkqA17 LYS 117 HB3 -0.19 -0.41 0.13 -0.04 1.79 1.28 2dkqA17 LYS 117 HG2 -0.15 -0.01 0.03 -0.04 1.46 1.29 2dkqA17 LYS 117 HG3 -0.17 0.16 -0.05 -0.04 1.46 1.36 2dkqA17 LYS 117 HD2 -0.13 -0.02 -0.04 -0.04 1.69 1.47 2dkqA17 LYS 117 HD3 -0.20 -0.07 0.06 -0.04 1.68 1.42 2dkqA17 LYS 117 HE2 -0.09 0.05 0.01 -0.04 2.99 2.92 2dkqA17 LYS 117 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.88 2dkqA17 PRO 118 HA 0.03 0.13 0.43 -0.51 4.44 4.51 2dkqA17 PRO 118 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 2dkqA17 PRO 118 HB3 0.20 0.10 0.14 -0.04 2.02 2.42 2dkqA17 PRO 118 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 2dkqA17 PRO 118 HG3 0.14 0.05 0.06 -0.04 2.03 2.25 2dkqA17 PRO 118 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 2dkqA17 PRO 118 HD3 -0.09 0.21 0.18 -0.04 3.65 3.90 2dkqA17 GLY 119 H -0.11 -0.01 -0.21 -0.55 8.43 7.55 2dkqA17 GLY 119 HA2 -0.08 0.24 0.86 -0.51 4.01 4.52 2dkqA17 GLY 119 HA3 -0.10 -0.01 0.25 -0.51 4.01 3.64 2dkqA17 SER 120 H -0.29 -0.04 -0.11 -0.55 8.46 7.47 2dkqA17 SER 120 HA -0.98 0.30 0.97 -0.75 4.49 4.02 2dkqA17 SER 120 HB2 -0.56 -0.02 0.15 -0.04 3.95 3.48 2dkqA17 SER 120 HB3 -1.51 -0.13 0.07 -0.04 3.93 2.31 2dkqA17 PRO 121 HA -0.10 0.16 0.36 -0.51 4.44 4.35 2dkqA17 PRO 121 HB2 0.09 0.03 0.03 -0.04 2.28 2.40 2dkqA17 PRO 121 HB3 0.00 0.05 0.05 -0.04 2.02 2.09 2dkqA17 PRO 121 HG2 0.39 0.01 -0.02 -0.04 2.03 2.38 2dkqA17 PRO 121 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 2dkqA17 PRO 121 HD2 -0.77 0.06 0.23 -0.04 3.68 3.17 2dkqA17 PRO 121 HD3 -0.21 0.29 -0.01 -0.04 3.65 3.67 2dkqA17 TRP 122 H -0.65 -0.02 -0.65 -0.55 7.97 6.10 2dkqA17 TRP 122 HA -0.01 0.26 0.84 -0.75 4.62 4.96 2dkqA17 TRP 122 HB2 -0.01 0.03 0.12 -0.04 3.23 3.33 2dkqA17 TRP 122 HB3 -0.01 0.01 -0.05 -0.04 3.23 3.14 2dkqA17 TRP 122 HD1 -0.01 0.01 -0.23 -0.04 7.22 6.95 2dkqA17 TRP 122 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 2dkqA17 TRP 122 HE3 -0.00 0.01 -0.05 -0.04 7.59 7.51 2dkqA17 TRP 122 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2dkqA17 TRP 122 HZ3 0.00 0.03 0.03 -0.04 7.13 7.16 2dkqA17 TRP 122 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 2dkqA17 GLU 123 H -0.41 0.33 -0.20 -0.55 8.60 7.77 2dkqA17 GLU 123 HA -0.03 0.19 0.99 -0.75 4.29 4.70 2dkqA17 GLU 123 HB2 -0.44 -0.03 0.21 -0.04 2.09 1.79 2dkqA17 GLU 123 HB3 -0.17 0.00 0.02 -0.04 1.99 1.80 2dkqA17 GLU 123 HG2 -0.11 0.01 -0.20 -0.04 2.34 1.99 2dkqA17 GLU 123 HG3 -0.17 -0.02 -0.01 -0.04 2.34 2.10 2dkqA17 ASN 124 H -0.04 0.27 0.06 -0.55 8.53 8.28 2dkqA17 ASN 124 HA -0.10 0.16 0.71 -0.75 4.76 4.78 2dkqA17 ASN 124 HB2 -0.05 0.22 -0.11 -0.04 2.88 2.90 2dkqA17 ASN 124 HB3 -0.05 -0.04 -0.14 -0.04 2.79 2.52 2dkqA17 ASN 124 HD21 0.02 0.07 -0.21 -0.04 7.03 6.87 2dkqA17 ASN 124 HD22 -0.03 -0.05 -0.36 -0.04 7.74 7.26 2dkqA17 VAL 125 H -0.18 0.74 0.22 -0.55 8.24 8.46 2dkqA17 VAL 125 HA -0.22 -0.06 0.96 -0.75 4.13 4.06 2dkqA17 VAL 125 HB -0.36 0.04 0.01 -0.04 2.12 1.77 2dkqA17 VAL 125 HG13 -0.39 0.03 -0.26 -0.04 0.97 0.31 2dkqA17 VAL 125 HG23 -0.16 0.04 -0.31 -0.04 0.95 0.48 2dkqA17 CYS 126 H -0.24 0.27 0.19 -0.55 8.50 8.16 2dkqA17 CYS 126 HA -0.34 0.26 0.88 -0.75 4.58 4.62 2dkqA17 CYS 126 HB2 -0.13 0.03 -0.17 -0.04 2.97 2.65 2dkqA17 CYS 126 HB3 -0.12 -0.08 -0.08 -0.04 2.97 2.65 2dkqA17 HIS 127 H -0.63 0.38 0.30 -0.55 8.41 7.92 2dkqA17 HIS 127 HA -0.21 0.10 0.88 -0.75 4.63 4.64 2dkqA17 HIS 127 HB2 -0.96 -0.09 0.18 -0.04 3.26 2.35 2dkqA17 HIS 127 HB3 0.13 0.06 -0.01 -0.04 3.20 3.33 2dkqA17 HIS 127 HD2 -0.76 -0.06 0.01 -0.04 6.97 6.11 2dkqA17 HIS 127 HE1 -0.16 -0.02 -0.13 -0.04 7.75 7.39 2dkqA17 LEU 128 H -0.25 0.47 0.41 -0.55 8.37 8.46 2dkqA17 LEU 128 HA -0.17 0.02 0.59 -0.75 4.35 4.04 2dkqA17 LEU 128 HB2 -0.26 0.00 0.09 -0.04 1.64 1.43 2dkqA17 LEU 128 HB3 -0.44 -0.21 0.15 -0.04 1.64 1.10 2dkqA17 LEU 128 HG -0.29 0.03 0.03 -0.04 1.64 1.37 2dkqA17 LEU 128 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 2dkqA17 LEU 128 HD23 -0.26 -0.00 -0.22 -0.04 0.89 0.36 2dkqA17 PHE 129 H -0.23 0.42 0.46 -0.55 8.34 8.44 2dkqA17 PHE 129 HA -0.17 0.04 0.85 -0.75 4.62 4.59 2dkqA17 PHE 129 HB2 -1.24 0.07 -0.04 -0.04 3.15 1.90 2dkqA17 PHE 129 HB3 -0.22 -0.13 0.03 -0.04 3.06 2.70 2dkqA17 PHE 129 HD2 0.16 0.04 -0.39 -0.04 7.28 7.05 2dkqA17 PHE 129 HE2 0.36 -0.05 -0.16 -0.04 7.38 7.50 2dkqA17 PHE 129 HZ 0.16 -0.02 -0.12 -0.04 7.32 7.30 2dkqA17 ALA 130 H 0.29 0.45 0.30 -0.55 8.40 8.89 2dkqA17 ALA 130 HA 0.30 0.15 0.99 -0.75 4.34 5.02 2dkqA17 ALA 130 HB3 0.10 0.02 -0.08 -0.04 1.41 1.40 2dkqA17 GLU 131 H 0.24 0.24 0.13 -0.55 8.60 8.66 2dkqA17 GLU 131 HA 0.00 -0.04 0.34 -0.75 4.29 3.83 2dkqA17 GLU 131 HB2 -0.03 0.34 -0.01 -0.04 2.09 2.35 2dkqA17 GLU 131 HB3 -0.12 -0.14 -0.03 -0.04 1.99 1.67 2dkqA17 GLU 131 HG2 0.07 0.05 0.22 -0.04 2.34 2.63 2dkqA17 GLU 131 HG3 0.08 0.06 0.20 -0.04 2.34 2.65 2dkqA17 LEU 132 H 0.06 -0.02 0.33 -0.55 8.37 8.19 2dkqA17 LEU 132 HA 0.11 0.10 0.49 -0.75 4.35 4.30 2dkqA17 LEU 132 HB2 0.13 -0.20 0.01 -0.04 1.64 1.53 2dkqA17 LEU 132 HB3 0.06 0.20 0.34 -0.04 1.64 2.19 2dkqA17 LEU 132 HG 0.10 -0.02 -0.05 -0.04 1.64 1.63 2dkqA17 LEU 132 HD13 0.11 0.01 -0.26 -0.04 0.93 0.74 2dkqA17 LEU 132 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 2dkqA17 ASP 133 H -0.00 0.05 0.08 -0.55 8.40 7.98 2dkqA17 ASP 133 HA 0.01 0.18 0.65 -0.75 4.63 4.72 2dkqA17 ASP 133 HB2 -0.02 -0.13 0.02 -0.04 2.71 2.53 2dkqA17 ASP 133 HB3 -0.01 0.05 0.10 -0.04 2.70 2.81 2dkqA17 PRO 134 HA -0.00 0.11 0.32 -0.51 4.44 4.36 2dkqA17 PRO 134 HB2 -0.00 0.03 -0.05 -0.04 2.28 2.22 2dkqA17 PRO 134 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2dkqA17 PRO 134 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.05 2dkqA17 PRO 134 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 2dkqA17 PRO 134 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 2dkqA17 PRO 134 HD3 0.01 0.30 0.25 -0.04 3.65 4.17 2dkqA17 ASP 135 H -0.02 0.11 -0.10 -0.55 8.40 7.84 2dkqA17 ASP 135 HA -0.02 0.07 0.35 -0.75 4.63 4.28 2dkqA17 ASP 135 HB2 -0.03 -0.01 -0.02 -0.04 2.71 2.61 2dkqA17 ASP 135 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 2dkqA17 GLN 136 H -0.05 0.04 -0.58 -0.55 8.47 7.33 2dkqA17 GLN 136 HA -0.08 0.20 0.89 -0.75 4.36 4.62 2dkqA17 GLN 136 HB2 -0.09 -0.09 0.03 -0.04 2.15 1.96 2dkqA17 GLN 136 HB3 -0.14 0.02 -0.07 -0.04 2.02 1.78 2dkqA17 GLN 136 HG2 -0.07 -0.02 -0.29 -0.04 2.40 1.98 2dkqA17 GLN 136 HG3 -0.10 -0.01 -0.11 -0.04 2.39 2.14 2dkqA17 GLN 136 HE21 -0.06 0.13 -0.04 -0.04 6.97 6.96 2dkqA17 GLN 136 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 2dkqA17 PRO 137 HA -0.08 0.17 0.40 -0.51 4.44 4.42 2dkqA17 PRO 137 HB2 -0.07 -0.21 0.10 -0.04 2.28 2.05 2dkqA17 PRO 137 HB3 -0.04 0.16 0.11 -0.04 2.02 2.21 2dkqA17 PRO 137 HG2 -0.08 -0.25 0.00 -0.04 2.03 1.66 2dkqA17 PRO 137 HG3 -0.05 0.13 0.06 -0.04 2.03 2.13 2dkqA17 PRO 137 HD2 -0.08 0.07 0.21 -0.04 3.68 3.84 2dkqA17 PRO 137 HD3 -0.05 0.38 -0.03 -0.04 3.65 3.91 2dkqA17 ALA 138 H -0.11 0.17 0.15 -0.55 8.40 8.07 2dkqA17 ALA 138 HA -0.73 0.13 0.37 -0.75 4.34 3.35 2dkqA17 ALA 138 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 2dkqA17 GLY 139 H -0.11 0.13 -0.08 -0.55 8.43 7.83 2dkqA17 GLY 139 HA2 -0.08 -0.00 0.35 -0.51 4.01 3.77 2dkqA17 GLY 139 HA3 -0.06 0.14 0.26 -0.51 4.01 3.83 2dkqA17 ALA 140 H -0.12 0.11 -0.34 -0.55 8.40 7.50 2dkqA17 ALA 140 HA -0.05 0.03 0.22 -0.75 4.34 3.79 2dkqA17 ALA 140 HB3 -0.11 0.05 -0.05 -0.04 1.41 1.25 2dkqA17 ILE 141 H -0.29 0.27 -0.92 -0.55 8.25 6.75 2dkqA17 ILE 141 HA -0.17 0.10 0.42 -0.75 4.18 3.78 2dkqA17 ILE 141 HB -0.79 0.07 0.16 -0.04 1.89 1.28 2dkqA17 ILE 141 HG12 -0.62 -0.01 -0.14 -0.04 1.49 0.68 2dkqA17 ILE 141 HG13 -0.49 0.10 -0.12 -0.04 1.21 0.66 2dkqA17 ILE 141 HG23 -0.42 -0.02 -0.20 -0.04 0.93 0.25 2dkqA17 ILE 141 HD13 -1.23 -0.02 -0.12 -0.04 0.88 -0.52 2dkqA17 VAL 142 H -0.19 0.32 0.06 -0.55 8.24 7.87 2dkqA17 VAL 142 HA 0.07 0.01 0.27 -0.75 4.13 3.72 2dkqA17 VAL 142 HB 0.01 0.03 -0.16 -0.04 2.12 1.95 2dkqA17 VAL 142 HG13 0.22 -0.01 -0.17 -0.04 0.97 0.98 2dkqA17 VAL 142 HG23 -0.03 0.05 0.09 -0.04 0.95 1.02 2dkqA17 THR 143 H -0.03 0.54 -0.16 -0.55 8.28 8.09 2dkqA17 THR 143 HA -0.01 0.00 0.23 -0.75 4.39 3.86 2dkqA17 THR 143 HB 0.01 0.07 -0.12 -0.04 4.32 4.24 2dkqA17 THR 143 HG23 0.01 0.00 -0.20 -0.04 1.22 0.99 2dkqA17 PHE 144 H 0.13 0.37 -0.44 -0.55 8.34 7.84 2dkqA17 PHE 144 HA -0.03 -0.01 0.34 -0.75 4.62 4.17 2dkqA17 PHE 144 HB2 -0.04 0.09 0.14 -0.04 3.15 3.29 2dkqA17 PHE 144 HB3 -0.03 0.14 0.10 -0.04 3.06 3.23 2dkqA17 PHE 144 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 2dkqA17 PHE 144 HE2 -0.02 0.09 -0.06 -0.04 7.38 7.35 2dkqA17 PHE 144 HZ -0.02 0.04 -0.04 -0.04 7.32 7.25 2dkqA17 ILE 145 H 0.08 0.46 -0.37 -0.55 8.25 7.87 2dkqA17 ILE 145 HA -0.04 0.03 0.49 -0.75 4.18 3.91 2dkqA17 ILE 145 HB 0.01 0.01 0.21 -0.04 1.89 2.07 2dkqA17 ILE 145 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.41 2dkqA17 ILE 145 HG13 0.14 0.24 -0.08 -0.04 1.21 1.47 2dkqA17 ILE 145 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2dkqA17 ILE 145 HD13 0.06 -0.05 -0.18 -0.04 0.88 0.67 2dkqA17 THR 146 H -0.04 0.39 0.04 -0.55 8.28 8.12 2dkqA17 THR 146 HA -0.05 -0.08 0.25 -0.75 4.39 3.76 2dkqA17 THR 146 HB -0.06 0.03 0.06 -0.04 4.32 4.30 2dkqA17 THR 146 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.05 2dkqA17 LYS 147 H -0.09 0.22 -1.05 -0.55 8.42 6.95 2dkqA17 LYS 147 HA -0.07 0.02 0.32 -0.75 4.32 3.84 2dkqA17 LYS 147 HB2 -0.20 0.08 0.07 -0.04 1.87 1.78 2dkqA17 LYS 147 HB3 -0.15 -0.09 -0.08 -0.04 1.79 1.42 2dkqA17 LYS 147 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.27 2dkqA17 LYS 147 HG3 -0.04 -0.11 -0.23 -0.04 1.46 1.04 2dkqA17 LYS 147 HD2 -0.03 -0.06 -0.11 -0.04 1.69 1.44 2dkqA17 LYS 147 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 2dkqA17 LYS 147 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 2dkqA17 LYS 147 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.83 2dkqA17 VAL 148 H -0.26 0.37 0.02 -0.55 8.24 7.83 2dkqA17 VAL 148 HA -0.13 0.14 0.74 -0.75 4.13 4.12 2dkqA17 VAL 148 HB -0.36 -0.08 0.11 -0.04 2.12 1.76 2dkqA17 VAL 148 HG13 -0.30 0.05 0.12 -0.04 0.97 0.80 2dkqA17 VAL 148 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.74 2dkqA17 LEU 149 H -0.12 0.48 0.14 -0.55 8.37 8.32 2dkqA17 LEU 149 HA -0.03 0.03 0.36 -0.75 4.35 3.96 2dkqA17 LEU 149 HB2 -0.04 0.02 -0.19 -0.04 1.64 1.38 2dkqA17 LEU 149 HB3 -0.01 0.07 -0.18 -0.04 1.64 1.48 2dkqA17 LEU 149 HG -0.01 -0.09 -0.08 -0.04 1.64 1.41 2dkqA17 LEU 149 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2dkqA17 LEU 149 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 2dkqA17 LEU 150 H -0.04 0.08 -0.25 -0.55 8.37 7.61 2dkqA17 LEU 150 HA 0.01 0.10 0.50 -0.75 4.35 4.20 2dkqA17 LEU 150 HB2 -0.02 0.06 0.21 -0.04 1.64 1.84 2dkqA17 LEU 150 HB3 0.01 -0.05 0.24 -0.04 1.64 1.80 2dkqA17 LEU 150 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 2dkqA17 LEU 150 HD13 -0.06 -0.08 -0.01 -0.04 0.93 0.74 2dkqA17 LEU 150 HD23 0.08 0.02 0.07 -0.04 0.89 1.02 2dkqA17 GLY 151 H -0.03 0.40 -1.39 -0.55 8.43 6.86 2dkqA17 GLY 151 HA2 -0.02 -0.08 0.52 -0.51 4.01 3.92 2dkqA17 GLY 151 HA3 -0.03 0.18 0.28 -0.51 4.01 3.93 2dkqA17 GLN 152 H -0.01 0.15 0.07 -0.55 8.47 8.12 2dkqA17 GLN 152 HA -0.02 0.20 0.99 -0.75 4.36 4.77 2dkqA17 GLN 152 HB2 -0.01 -0.03 0.23 -0.04 2.15 2.30 2dkqA17 GLN 152 HB3 -0.01 -0.05 0.07 -0.04 2.02 2.00 2dkqA17 GLN 152 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 2dkqA17 GLN 152 HG3 -0.01 0.17 -0.10 -0.04 2.39 2.40 2dkqA17 GLN 152 HE21 -0.01 0.16 0.01 -0.04 6.97 7.09 2dkqA17 GLN 152 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 2dkqA17 ARG 153 H -0.03 0.26 0.05 -0.55 8.46 8.19 2dkqA17 ARG 153 HA -0.01 0.22 0.99 -0.75 4.34 4.79 2dkqA17 ARG 153 HB2 -0.02 -0.16 0.26 -0.04 1.90 1.94 2dkqA17 ARG 153 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.82 2dkqA17 ARG 153 HG2 -0.01 0.14 -0.20 -0.04 1.67 1.56 2dkqA17 ARG 153 HG3 -0.02 0.08 -0.19 -0.04 1.67 1.50 2dkqA17 ARG 153 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.15 2dkqA17 ARG 153 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2dkqA17 LYS 154 H -0.01 0.38 0.10 -0.55 8.42 8.33 2dkqA17 LYS 154 HA -0.01 0.04 0.56 -0.75 4.32 4.16 2dkqA17 LYS 154 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 2dkqA17 LYS 154 HB3 -0.01 0.06 -0.20 -0.04 1.79 1.60 2dkqA17 LYS 154 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.33 2dkqA17 LYS 154 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2dkqA17 LYS 154 HD2 -0.00 -0.02 -0.55 -0.04 1.69 1.07 2dkqA17 LYS 154 HD3 -0.00 -0.01 -0.22 -0.04 1.68 1.41 2dkqA17 LYS 154 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 2dkqA17 LYS 154 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2dkqA17 SER 155 H -0.00 0.19 0.08 -0.55 8.46 8.17 2dkqA17 SER 155 HA -0.00 0.16 0.83 -0.75 4.49 4.72 2dkqA17 SER 155 HB2 -0.00 -0.00 -0.17 -0.04 3.95 3.74 2dkqA17 SER 155 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2dkqA17 GLY 156 H -0.00 0.25 0.11 -0.55 8.43 8.25 2dkqA17 GLY 156 HA2 -0.00 0.17 0.78 -0.51 4.01 4.45 2dkqA17 GLY 156 HA3 -0.00 0.04 0.27 -0.51 4.01 3.80 2dkqA17 PRO 157 HA -0.00 0.05 0.47 -0.51 4.44 4.45 2dkqA17 PRO 157 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 2dkqA17 PRO 157 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dkqA17 PRO 157 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2dkqA17 PRO 157 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dkqA17 PRO 157 HD2 -0.00 0.09 0.23 -0.04 3.68 3.97 2dkqA17 PRO 157 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 2dkqA17 SER 158 H -0.00 0.17 0.20 -0.55 8.46 8.29 2dkqA17 SER 158 HA -0.00 0.14 0.95 -0.75 4.49 4.83 2dkqA17 SER 158 HB2 -0.00 0.03 -0.03 -0.04 3.95 3.91 2dkqA17 SER 158 HB3 0.00 -0.02 0.12 -0.04 3.93 3.98 2dkqA17 SER 159 H -0.00 0.11 0.12 -0.55 8.46 8.15 2dkqA17 SER 159 HA 0.00 0.03 0.38 -0.75 4.49 4.14 2dkqA17 SER 159 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2dkqA17 SER 159 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2dkqA17 GLY 160 H 0.00 0.09 0.08 -0.55 8.43 8.05 2dkqA17 GLY 160 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 2dkqA17 GLY 160 HA3 0.00 0.21 0.40 -0.51 4.01 4.10