============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 20 1.040 5.892 -5.847 -1.069 -99.200 -91.000 TRP6 20 1.020 6.268 -6.456 -3.317 -99.200 -91.000 TRP 22 1.040 -2.077 -2.312 -2.029 -99.200 -91.000 TRP6 22 1.020 -3.749 -3.490 -3.205 -99.200 -91.000 PHE 23 1.000 1.540 2.861 -6.565 -99.200 -91.000 TYR 24 0.840 -7.137 5.706 -7.300 -99.200 -91.000 TRP 31 1.040 -2.013 2.759 -13.644 -99.200 -91.000 TRP6 31 1.020 -3.217 0.894 -12.845 -99.200 -91.000 HIS 32 0.900 -3.009 10.548 -10.028 -99.200 -91.000 PHE 34 1.000 -5.619 2.401 -3.615 -99.200 -91.000 PHE 53 1.000 -3.168 -9.379 -1.978 -99.200 -91.000 PHE 63 1.000 -12.411 2.597 0.445 -99.200 -91.000 PHE 68 1.000 -18.527 11.337 -2.310 -99.200 -91.000 TYR 70 0.840 -14.999 5.889 -3.387 -99.200 -91.000 PHE 74 1.000 -7.599 -6.050 -1.393 -99.200 -91.000 PHE 95 1.000 4.944 2.605 -0.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk6A5 GLY 1 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 2dk6A5 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 2dk6A5 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.07 2dk6A5 SER 2 HA -0.00 0.13 0.75 -0.75 4.49 4.61 2dk6A5 SER 2 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2dk6A5 SER 2 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2dk6A5 SER 3 H -0.00 0.20 0.19 -0.55 8.46 8.30 2dk6A5 SER 3 HA -0.01 0.18 0.81 -0.75 4.49 4.72 2dk6A5 SER 3 HB2 -0.00 0.06 -0.23 -0.04 3.95 3.73 2dk6A5 SER 3 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 2dk6A5 GLY 4 H -0.01 0.15 0.07 -0.55 8.43 8.10 2dk6A5 GLY 4 HA2 -0.01 0.20 0.95 -0.51 4.01 4.64 2dk6A5 GLY 4 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2dk6A5 SER 5 H -0.01 0.29 0.17 -0.55 8.46 8.37 2dk6A5 SER 5 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2dk6A5 SER 5 HB2 -0.01 0.01 -0.29 -0.04 3.95 3.63 2dk6A5 SER 5 HB3 -0.01 0.11 -0.12 -0.04 3.93 3.88 2dk6A5 SER 6 H -0.01 0.10 0.09 -0.55 8.46 8.09 2dk6A5 SER 6 HA -0.01 -0.04 0.36 -0.75 4.49 4.05 2dk6A5 SER 6 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 2dk6A5 SER 6 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 2dk6A5 GLY 7 H -0.01 0.03 0.19 -0.55 8.43 8.09 2dk6A5 GLY 7 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 2dk6A5 GLY 7 HA3 -0.01 -0.06 0.43 -0.51 4.01 3.85 2dk6A5 ASN 8 H -0.02 -0.06 0.20 -0.55 8.53 8.11 2dk6A5 ASN 8 HA -0.02 0.27 0.93 -0.75 4.76 5.19 2dk6A5 ASN 8 HB2 -0.02 -0.11 0.14 -0.04 2.88 2.85 2dk6A5 ASN 8 HB3 -0.02 0.02 -0.03 -0.04 2.79 2.72 2dk6A5 ASN 8 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 2dk6A5 ASN 8 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2dk6A5 GLU 9 H -0.02 -0.02 0.17 -0.55 8.60 8.18 2dk6A5 GLU 9 HA -0.03 -0.01 0.29 -0.75 4.29 3.78 2dk6A5 GLU 9 HB2 -0.02 0.25 -0.33 -0.04 2.09 1.95 2dk6A5 GLU 9 HB3 -0.02 0.01 0.18 -0.04 1.99 2.12 2dk6A5 GLU 9 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.30 2dk6A5 GLU 9 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.24 2dk6A5 VAL 10 H -0.03 0.01 -0.15 -0.55 8.24 7.51 2dk6A5 VAL 10 HA -0.04 0.18 0.31 -0.75 4.13 3.83 2dk6A5 VAL 10 HB -0.05 -0.08 0.03 -0.04 2.12 1.97 2dk6A5 VAL 10 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.83 2dk6A5 VAL 10 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 2dk6A5 ASP 11 H -0.05 -0.02 -0.30 -0.55 8.40 7.49 2dk6A5 ASP 11 HA -0.06 0.26 0.78 -0.75 4.63 4.86 2dk6A5 ASP 11 HB2 -0.05 -0.06 0.09 -0.04 2.71 2.66 2dk6A5 ASP 11 HB3 -0.05 0.04 0.18 -0.04 2.70 2.83 2dk6A5 ASP 12 H -0.04 0.45 -0.63 -0.55 8.40 7.63 2dk6A5 ASP 12 HA -0.02 0.16 0.80 -0.75 4.63 4.81 2dk6A5 ASP 12 HB2 -0.03 -0.18 -0.13 -0.04 2.71 2.33 2dk6A5 ASP 12 HB3 -0.02 0.12 0.14 -0.04 2.70 2.90 2dk6A5 MET 13 H -0.03 0.25 -0.08 -0.55 8.47 8.05 2dk6A5 MET 13 HA -0.02 0.06 0.52 -0.75 4.52 4.33 2dk6A5 MET 13 HB2 -0.02 0.10 -0.32 -0.04 2.15 1.87 2dk6A5 MET 13 HB3 -0.03 0.03 -0.11 -0.04 2.03 1.88 2dk6A5 MET 13 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.58 2dk6A5 MET 13 HG3 -0.01 0.01 0.13 -0.04 2.56 2.64 2dk6A5 MET 13 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.04 2dk6A5 ASP 14 H -0.01 0.17 0.12 -0.55 8.40 8.12 2dk6A5 ASP 14 HA -0.02 0.19 0.93 -0.75 4.63 4.99 2dk6A5 ASP 14 HB2 -0.00 0.01 -0.04 -0.04 2.71 2.64 2dk6A5 ASP 14 HB3 -0.00 0.03 -0.00 -0.04 2.70 2.68 2dk6A5 THR 15 H -0.02 0.33 0.15 -0.55 8.28 8.20 2dk6A5 THR 15 HA -0.01 0.07 0.62 -0.75 4.39 4.33 2dk6A5 THR 15 HB -0.02 -0.12 0.03 -0.04 4.32 4.17 2dk6A5 THR 15 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 2dk6A5 SER 16 H 0.00 0.10 0.12 -0.55 8.46 8.14 2dk6A5 SER 16 HA 0.03 0.15 0.55 -0.75 4.49 4.46 2dk6A5 SER 16 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 2dk6A5 SER 16 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 2dk6A5 ASP 17 H -0.00 -0.00 0.03 -0.55 8.40 7.88 2dk6A5 ASP 17 HA 0.01 0.01 0.38 -0.75 4.63 4.28 2dk6A5 ASP 17 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 2dk6A5 ASP 17 HB3 -0.01 0.02 0.13 -0.04 2.70 2.79 2dk6A5 THR 18 H -0.01 0.21 0.26 -0.55 8.28 8.19 2dk6A5 THR 18 HA -0.14 0.06 0.60 -0.75 4.39 4.15 2dk6A5 THR 18 HB -0.18 0.02 -0.01 -0.04 4.32 4.10 2dk6A5 THR 18 HG23 -0.66 -0.00 -0.14 -0.04 1.22 0.37 2dk6A5 GLN 19 H -0.17 0.20 0.12 -0.55 8.47 8.07 2dk6A5 GLN 19 HA 0.00 0.17 0.90 -0.75 4.36 4.68 2dk6A5 GLN 19 HB2 0.17 0.01 0.12 -0.04 2.15 2.41 2dk6A5 GLN 19 HB3 0.34 0.01 -0.06 -0.04 2.02 2.27 2dk6A5 GLN 19 HG2 0.13 0.04 -0.03 -0.04 2.40 2.50 2dk6A5 GLN 19 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.25 2dk6A5 GLN 19 HE21 0.10 0.01 -0.04 -0.04 6.97 7.00 2dk6A5 GLN 19 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.67 2dk6A5 TRP 20 H 0.13 0.20 0.13 -0.55 7.97 7.88 2dk6A5 TRP 20 HA -0.32 0.08 0.71 -0.75 4.62 4.33 2dk6A5 TRP 20 HB2 -0.10 -0.02 0.07 -0.04 3.23 3.14 2dk6A5 TRP 20 HB3 -0.23 0.06 -0.16 -0.04 3.23 2.87 2dk6A5 TRP 20 HD1 -0.04 0.01 -0.01 -0.04 7.22 7.13 2dk6A5 TRP 20 HE1 -0.04 0.04 -0.05 -0.04 10.20 10.10 2dk6A5 TRP 20 HE3 -0.23 -0.01 -0.21 -0.04 7.59 7.11 2dk6A5 TRP 20 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.31 2dk6A5 TRP 20 HZ3 -0.16 0.03 0.02 -0.04 7.13 6.98 2dk6A5 TRP 20 HH2 -0.09 -0.01 -0.01 -0.04 7.19 7.04 2dk6A5 GLY 21 H -0.39 0.35 0.03 -0.55 8.43 7.88 2dk6A5 GLY 21 HA2 -0.24 0.08 0.88 -0.51 4.01 4.22 2dk6A5 GLY 21 HA3 -0.71 0.00 0.33 -0.51 4.01 3.12 2dk6A5 TRP 22 H 0.16 0.05 0.24 -0.55 7.97 7.87 2dk6A5 TRP 22 HA 0.12 0.28 1.12 -0.75 4.62 5.38 2dk6A5 TRP 22 HB2 -0.09 -0.10 0.17 -0.04 3.23 3.17 2dk6A5 TRP 22 HB3 0.05 0.01 0.07 -0.04 3.23 3.32 2dk6A5 TRP 22 HD1 -0.08 0.04 -0.17 -0.04 7.22 6.96 2dk6A5 TRP 22 HE1 -0.25 0.03 -0.10 -0.04 10.20 9.84 2dk6A5 TRP 22 HE3 0.25 0.02 -0.02 -0.04 7.59 7.80 2dk6A5 TRP 22 HZ2 -0.78 0.04 -0.10 -0.04 7.44 6.57 2dk6A5 TRP 22 HZ3 0.35 -0.02 -0.17 -0.04 7.13 7.26 2dk6A5 TRP 22 HH2 0.03 0.03 -0.09 -0.04 7.19 7.12 2dk6A5 PHE 23 H 0.75 0.61 0.41 -0.55 8.34 9.56 2dk6A5 PHE 23 HA 0.38 0.06 0.63 -0.75 4.62 4.94 2dk6A5 PHE 23 HB2 0.16 0.00 -0.16 -0.04 3.15 3.11 2dk6A5 PHE 23 HB3 0.26 -0.06 -0.17 -0.04 3.06 3.04 2dk6A5 PHE 23 HD2 0.08 -0.04 -0.36 -0.04 7.28 6.91 2dk6A5 PHE 23 HE2 0.06 0.14 -0.15 -0.04 7.38 7.38 2dk6A5 PHE 23 HZ 0.18 -0.03 -0.16 -0.04 7.32 7.27 2dk6A5 TYR 24 H 0.11 0.41 0.12 -0.55 8.29 8.38 2dk6A5 TYR 24 HA 0.44 0.15 1.00 -0.75 4.56 5.38 2dk6A5 TYR 24 HB2 0.04 0.09 0.05 -0.04 3.06 3.20 2dk6A5 TYR 24 HB3 -0.35 -0.08 -0.19 -0.04 2.98 2.31 2dk6A5 TYR 24 HD2 -0.75 0.11 -0.15 -0.04 7.15 6.32 2dk6A5 TYR 24 HE2 -0.17 -0.03 -0.06 -0.04 6.85 6.55 2dk6A5 LEU 25 H -0.42 0.44 0.17 -0.55 8.37 8.01 2dk6A5 LEU 25 HA -1.24 -0.04 0.33 -0.75 4.35 2.64 2dk6A5 LEU 25 HB2 -2.28 -0.01 0.08 -0.04 1.64 -0.60 2dk6A5 LEU 25 HB3 -0.64 -0.17 0.21 -0.04 1.64 1.01 2dk6A5 LEU 25 HG -0.42 0.13 -0.23 -0.04 1.64 1.08 2dk6A5 LEU 25 HD13 -0.76 -0.04 -0.06 -0.04 0.93 0.02 2dk6A5 LEU 25 HD23 -0.31 -0.02 0.02 -0.04 0.89 0.54 2dk6A5 ALA 26 H -0.48 0.49 0.22 -0.55 8.40 8.08 2dk6A5 ALA 26 HA -0.03 0.22 0.91 -0.75 4.34 4.69 2dk6A5 ALA 26 HB3 -0.10 -0.04 0.08 -0.04 1.41 1.31 2dk6A5 GLU 27 H 0.00 0.18 0.17 -0.55 8.60 8.40 2dk6A5 GLU 27 HA -0.05 0.18 0.54 -0.75 4.29 4.20 2dk6A5 GLU 27 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 2dk6A5 GLU 27 HB3 -0.00 0.03 0.12 -0.04 1.99 2.09 2dk6A5 GLU 27 HG2 0.02 -0.11 0.11 -0.04 2.34 2.32 2dk6A5 GLU 27 HG3 0.01 0.04 -0.15 -0.04 2.34 2.19 2dk6A5 CYS 28 H -0.04 0.03 -0.22 -0.55 8.50 7.72 2dk6A5 CYS 28 HA -0.02 0.17 0.50 -0.75 4.58 4.47 2dk6A5 CYS 28 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.93 2dk6A5 CYS 28 HB3 -0.02 0.01 0.11 -0.04 2.97 3.03 2dk6A5 GLY 29 H -0.11 0.22 -0.82 -0.55 8.43 7.17 2dk6A5 GLY 29 HA2 -0.11 0.05 0.30 -0.51 4.01 3.75 2dk6A5 GLY 29 HA3 -0.06 0.16 0.69 -0.51 4.01 4.29 2dk6A5 LYS 30 H -0.12 0.14 -0.61 -0.55 8.42 7.28 2dk6A5 LYS 30 HA 0.04 0.15 0.55 -0.75 4.32 4.30 2dk6A5 LYS 30 HB2 -0.16 -0.02 -0.04 -0.04 1.87 1.60 2dk6A5 LYS 30 HB3 -0.06 0.02 0.09 -0.04 1.79 1.81 2dk6A5 LYS 30 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2dk6A5 LYS 30 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 2dk6A5 LYS 30 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2dk6A5 LYS 30 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2dk6A5 LYS 30 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2dk6A5 LYS 30 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2dk6A5 TRP 31 H 0.27 0.14 0.12 -0.55 7.97 7.95 2dk6A5 TRP 31 HA -0.23 0.11 0.71 -0.75 4.62 4.45 2dk6A5 TRP 31 HB2 -0.14 0.02 -0.04 -0.04 3.23 3.02 2dk6A5 TRP 31 HB3 -0.05 -0.04 -0.21 -0.04 3.23 2.88 2dk6A5 TRP 31 HD1 -0.10 -0.06 0.02 -0.04 7.22 7.03 2dk6A5 TRP 31 HE1 -0.05 0.06 -0.03 -0.04 10.20 10.14 2dk6A5 TRP 31 HE3 0.09 -0.08 -0.44 -0.04 7.59 7.12 2dk6A5 TRP 31 HZ2 0.00 0.04 -0.06 -0.04 7.44 7.39 2dk6A5 TRP 31 HZ3 0.15 -0.08 -0.53 -0.04 7.13 6.63 2dk6A5 TRP 31 HH2 0.06 0.09 -0.19 -0.04 7.19 7.11 2dk6A5 HIS 32 H -0.22 0.47 0.09 -0.55 8.41 8.21 2dk6A5 HIS 32 HA 0.04 0.14 0.93 -0.75 4.63 4.99 2dk6A5 HIS 32 HB2 -0.53 0.04 0.06 -0.04 3.26 2.80 2dk6A5 HIS 32 HB3 -0.16 0.10 -0.05 -0.04 3.20 3.05 2dk6A5 HIS 32 HD2 -0.10 -0.07 -0.06 -0.04 6.97 6.70 2dk6A5 HIS 32 HE1 0.00 0.00 -0.05 -0.04 7.75 7.67 2dk6A5 MET 33 H 0.31 0.13 0.10 -0.55 8.47 8.46 2dk6A5 MET 33 HA 0.05 0.10 0.53 -0.75 4.52 4.44 2dk6A5 MET 33 HB2 0.36 -0.00 0.13 -0.04 2.15 2.60 2dk6A5 MET 33 HB3 0.15 -0.02 0.10 -0.04 2.03 2.22 2dk6A5 MET 33 HG2 0.05 0.19 -0.09 -0.04 2.63 2.74 2dk6A5 MET 33 HG3 -0.18 0.02 0.13 -0.04 2.56 2.49 2dk6A5 MET 33 HE3 -0.08 -0.02 0.04 -0.04 2.10 2.00 2dk6A5 PHE 34 H 0.22 0.25 0.17 -0.55 8.34 8.43 2dk6A5 PHE 34 HA 0.27 0.09 0.39 -0.75 4.62 4.62 2dk6A5 PHE 34 HB2 0.09 -0.06 0.13 -0.04 3.15 3.27 2dk6A5 PHE 34 HB3 0.03 -0.02 -0.07 -0.04 3.06 2.95 2dk6A5 PHE 34 HD2 0.15 0.02 -0.29 -0.04 7.28 7.12 2dk6A5 PHE 34 HE2 0.34 0.09 -0.14 -0.04 7.38 7.62 2dk6A5 PHE 34 HZ 0.31 0.00 -0.14 -0.04 7.32 7.46 2dk6A5 GLN 35 H 0.17 0.24 0.18 -0.55 8.47 8.52 2dk6A5 GLN 35 HA 0.07 0.03 0.63 -0.75 4.36 4.33 2dk6A5 GLN 35 HB2 0.05 0.00 -0.09 -0.04 2.15 2.07 2dk6A5 GLN 35 HB3 0.03 0.08 -0.03 -0.04 2.02 2.06 2dk6A5 GLN 35 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 2dk6A5 GLN 35 HG3 0.07 0.15 -0.66 -0.04 2.39 1.91 2dk6A5 GLN 35 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2dk6A5 GLN 35 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2dk6A5 PRO 36 HA -0.02 -0.00 0.26 -0.51 4.44 4.17 2dk6A5 PRO 36 HB2 0.00 0.04 -0.14 -0.04 2.28 2.15 2dk6A5 PRO 36 HB3 -0.01 0.08 -0.03 -0.04 2.02 2.02 2dk6A5 PRO 36 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2dk6A5 PRO 36 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 2dk6A5 PRO 36 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 2dk6A5 PRO 36 HD3 0.01 0.04 0.11 -0.04 3.65 3.76 2dk6A5 ASP 37 H 0.01 -0.02 0.22 -0.55 8.40 8.06 2dk6A5 ASP 37 HA 0.03 0.10 0.34 -0.75 4.63 4.35 2dk6A5 ASP 37 HB2 0.08 -0.03 0.21 -0.04 2.71 2.93 2dk6A5 ASP 37 HB3 0.10 -0.06 0.18 -0.04 2.70 2.88 2dk6A5 THR 38 H 0.05 0.10 0.04 -0.55 8.28 7.92 2dk6A5 THR 38 HA 0.03 0.22 0.54 -0.75 4.39 4.43 2dk6A5 THR 38 HB 0.03 -0.16 0.14 -0.04 4.32 4.29 2dk6A5 THR 38 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 2dk6A5 ASN 39 H 0.02 0.16 0.12 -0.55 8.53 8.28 2dk6A5 ASN 39 HA 0.01 0.09 0.38 -0.75 4.76 4.48 2dk6A5 ASN 39 HB2 0.01 -0.05 0.17 -0.04 2.88 2.96 2dk6A5 ASN 39 HB3 0.01 0.03 0.01 -0.04 2.79 2.81 2dk6A5 ASN 39 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2dk6A5 ASN 39 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2dk6A5 SER 40 H 0.02 0.04 -0.09 -0.55 8.46 7.88 2dk6A5 SER 40 HA 0.01 0.05 0.44 -0.75 4.49 4.24 2dk6A5 SER 40 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 2dk6A5 SER 40 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 2dk6A5 GLN 41 H 0.02 0.14 0.20 -0.55 8.47 8.27 2dk6A5 GLN 41 HA 0.03 0.07 0.35 -0.75 4.36 4.06 2dk6A5 GLN 41 HB2 0.04 -0.10 -0.38 -0.04 2.15 1.67 2dk6A5 GLN 41 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 2dk6A5 GLN 41 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 2dk6A5 GLN 41 HG3 0.02 -0.02 -0.11 -0.04 2.39 2.24 2dk6A5 GLN 41 HE21 0.02 -0.04 0.08 -0.04 6.97 7.00 2dk6A5 GLN 41 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 2dk6A5 CYS 42 H 0.03 0.18 -0.52 -0.55 8.50 7.64 2dk6A5 CYS 42 HA 0.04 -0.18 0.38 -0.75 4.58 4.07 2dk6A5 CYS 42 HB2 0.01 -0.17 0.01 -0.04 2.97 2.77 2dk6A5 CYS 42 HB3 0.01 0.16 0.15 -0.04 2.97 3.25 2dk6A5 SER 43 H 0.03 -0.22 0.26 -0.55 8.46 7.98 2dk6A5 SER 43 HA 0.01 0.23 0.42 -0.75 4.49 4.39 2dk6A5 SER 43 HB2 0.04 -0.06 0.21 -0.04 3.95 4.09 2dk6A5 SER 43 HB3 -0.10 0.11 0.03 -0.04 3.93 3.94 2dk6A5 VAL 44 H -0.77 0.11 0.07 -0.55 8.24 7.10 2dk6A5 VAL 44 HA -0.21 0.12 0.60 -0.75 4.13 3.90 2dk6A5 VAL 44 HB -0.33 -0.07 -0.05 -0.04 2.12 1.62 2dk6A5 VAL 44 HG13 -0.27 0.03 -0.05 -0.04 0.97 0.64 2dk6A5 VAL 44 HG23 -1.03 -0.01 0.01 -0.04 0.95 -0.12 2dk6A5 SER 45 H -0.11 0.16 0.13 -0.55 8.46 8.09 2dk6A5 SER 45 HA -0.00 0.17 0.30 -0.75 4.49 4.21 2dk6A5 SER 45 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 2dk6A5 SER 45 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 2dk6A5 SER 46 H 0.08 0.35 -0.02 -0.55 8.46 8.32 2dk6A5 SER 46 HA -0.10 0.03 0.29 -0.75 4.49 3.96 2dk6A5 SER 46 HB2 0.28 -0.05 0.13 -0.04 3.95 4.27 2dk6A5 SER 46 HB3 0.21 0.12 0.22 -0.04 3.93 4.43 2dk6A5 GLU 47 H 0.02 -0.00 -0.62 -0.55 8.60 7.44 2dk6A5 GLU 47 HA 0.07 0.12 0.37 -0.75 4.29 4.10 2dk6A5 GLU 47 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2dk6A5 GLU 47 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2dk6A5 GLU 47 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 2dk6A5 GLU 47 HG3 0.07 0.03 0.01 -0.04 2.34 2.42 2dk6A5 ASP 48 H -0.09 0.08 -0.06 -0.55 8.40 7.79 2dk6A5 ASP 48 HA -0.08 0.06 0.32 -0.75 4.63 4.18 2dk6A5 ASP 48 HB2 -0.18 0.00 0.10 -0.04 2.71 2.60 2dk6A5 ASP 48 HB3 -0.16 0.04 -0.06 -0.04 2.70 2.48 2dk6A5 ILE 49 H -0.35 0.28 -0.28 -0.55 8.25 7.34 2dk6A5 ILE 49 HA -0.28 -0.00 0.28 -0.75 4.18 3.42 2dk6A5 ILE 49 HB -1.21 0.07 -0.01 -0.04 1.89 0.70 2dk6A5 ILE 49 HG12 -1.07 0.01 -0.10 -0.04 1.49 0.29 2dk6A5 ILE 49 HG13 -0.50 -0.05 -0.07 -0.04 1.21 0.55 2dk6A5 ILE 49 HG23 -1.64 -0.01 -0.14 -0.04 0.93 -0.90 2dk6A5 ILE 49 HD13 -0.55 -0.02 -0.47 -0.04 0.88 -0.20 2dk6A5 GLU 50 H -0.50 0.48 -0.24 -0.55 8.60 7.79 2dk6A5 GLU 50 HA 0.11 -0.02 0.32 -0.75 4.29 3.95 2dk6A5 GLU 50 HB2 0.41 -0.02 0.06 -0.04 2.09 2.50 2dk6A5 GLU 50 HB3 0.07 0.13 0.19 -0.04 1.99 2.34 2dk6A5 GLU 50 HG2 0.12 -0.00 -0.34 -0.04 2.34 2.07 2dk6A5 GLU 50 HG3 0.23 -0.03 -0.04 -0.04 2.34 2.45 2dk6A5 LYS 51 H -0.07 0.71 -0.11 -0.55 8.42 8.40 2dk6A5 LYS 51 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 2dk6A5 LYS 51 HB2 -0.03 0.17 0.18 -0.04 1.87 2.15 2dk6A5 LYS 51 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 2dk6A5 LYS 51 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2dk6A5 LYS 51 HG3 0.00 0.17 -0.05 -0.04 1.46 1.54 2dk6A5 LYS 51 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 2dk6A5 LYS 51 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2dk6A5 LYS 51 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2dk6A5 LYS 51 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2dk6A5 SER 52 H -0.06 0.49 -0.40 -0.55 8.46 7.94 2dk6A5 SER 52 HA 0.05 0.04 0.54 -0.75 4.49 4.36 2dk6A5 SER 52 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 2dk6A5 SER 52 HB3 0.26 0.07 0.19 -0.04 3.93 4.41 2dk6A5 PHE 53 H -0.21 0.50 0.09 -0.55 8.34 8.17 2dk6A5 PHE 53 HA -0.29 0.19 0.04 -0.75 4.62 3.81 2dk6A5 PHE 53 HB2 -1.46 -0.06 0.05 -0.04 3.15 1.63 2dk6A5 PHE 53 HB3 -0.20 0.08 0.01 -0.04 3.06 2.91 2dk6A5 PHE 53 HD2 -0.22 0.00 -0.27 -0.04 7.28 6.75 2dk6A5 PHE 53 HE2 -0.06 0.06 0.01 -0.04 7.38 7.35 2dk6A5 PHE 53 HZ -0.09 -0.00 0.00 -0.04 7.32 7.19 2dk6A5 LYS 54 H 0.07 0.26 -1.01 -0.55 8.42 7.19 2dk6A5 LYS 54 HA 0.11 -0.02 0.29 -0.75 4.32 3.95 2dk6A5 LYS 54 HB2 0.03 0.31 0.05 -0.04 1.87 2.22 2dk6A5 LYS 54 HB3 0.03 -0.07 -0.05 -0.04 1.79 1.66 2dk6A5 LYS 54 HG2 0.09 0.06 -0.02 -0.04 1.46 1.54 2dk6A5 LYS 54 HG3 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dk6A5 LYS 54 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2dk6A5 LYS 54 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.61 2dk6A5 LYS 54 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2dk6A5 LYS 54 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2dk6A5 THR 55 H -0.01 0.42 -0.05 -0.55 8.28 8.09 2dk6A5 THR 55 HA -0.03 0.09 0.66 -0.75 4.39 4.35 2dk6A5 THR 55 HB -0.00 0.01 0.13 -0.04 4.32 4.41 2dk6A5 THR 55 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 2dk6A5 ASN 56 H -0.05 0.47 -0.12 -0.55 8.53 8.28 2dk6A5 ASN 56 HA -0.10 0.21 0.90 -0.75 4.76 5.02 2dk6A5 ASN 56 HB2 0.01 -0.09 0.05 -0.04 2.88 2.81 2dk6A5 ASN 56 HB3 0.01 0.04 -0.06 -0.04 2.79 2.73 2dk6A5 ASN 56 HD21 0.08 -0.11 0.12 -0.04 7.03 7.08 2dk6A5 ASN 56 HD22 0.18 0.05 -0.09 -0.04 7.74 7.85 2dk6A5 PRO 57 HA -2.68 0.05 0.47 -0.51 4.44 1.77 2dk6A5 PRO 57 HB2 -0.62 -0.03 -0.03 -0.04 2.28 1.57 2dk6A5 PRO 57 HB3 -1.26 0.13 0.07 -0.04 2.02 0.92 2dk6A5 PRO 57 HG2 -0.24 -0.06 0.01 -0.04 2.03 1.70 2dk6A5 PRO 57 HG3 -0.24 0.07 0.02 -0.04 2.03 1.84 2dk6A5 PRO 57 HD2 -0.19 0.06 0.11 -0.04 3.68 3.63 2dk6A5 PRO 57 HD3 -0.27 0.34 -0.42 -0.04 3.65 3.26 2dk6A5 CYS 58 H -0.17 0.15 -0.33 -0.55 8.50 7.60 2dk6A5 CYS 58 HA 0.07 0.22 0.82 -0.75 4.58 4.93 2dk6A5 CYS 58 HB2 -0.04 0.02 -0.04 -0.04 2.97 2.87 2dk6A5 CYS 58 HB3 -0.02 -0.00 0.11 -0.04 2.97 3.02 2dk6A5 GLY 59 H 0.14 0.32 -0.45 -0.55 8.43 7.89 2dk6A5 GLY 59 HA2 0.04 0.26 0.90 -0.51 4.01 4.70 2dk6A5 GLY 59 HA3 0.06 0.03 0.36 -0.51 4.01 3.96 2dk6A5 SER 60 H 0.00 0.31 0.19 -0.55 8.46 8.42 2dk6A5 SER 60 HA -0.46 0.00 0.71 -0.75 4.49 3.99 2dk6A5 SER 60 HB2 -0.13 0.01 -0.19 -0.04 3.95 3.60 2dk6A5 SER 60 HB3 -0.09 0.05 -0.01 -0.04 3.93 3.84 2dk6A5 ILE 61 H -0.49 0.60 0.17 -0.55 8.25 7.98 2dk6A5 ILE 61 HA -0.05 0.19 1.00 -0.75 4.18 4.56 2dk6A5 ILE 61 HB -0.04 0.03 0.00 -0.04 1.89 1.84 2dk6A5 ILE 61 HG12 0.16 -0.04 -0.35 -0.04 1.49 1.22 2dk6A5 ILE 61 HG13 0.04 0.06 -0.04 -0.04 1.21 1.24 2dk6A5 ILE 61 HG23 -0.21 0.05 0.17 -0.04 0.93 0.91 2dk6A5 ILE 61 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2dk6A5 SER 62 H -0.01 0.23 0.12 -0.55 8.46 8.26 2dk6A5 SER 62 HA -0.10 0.17 1.01 -0.75 4.49 4.82 2dk6A5 SER 62 HB2 -0.06 0.04 0.02 -0.04 3.95 3.91 2dk6A5 SER 62 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.82 2dk6A5 PHE 63 H -0.33 0.59 0.40 -0.55 8.34 8.45 2dk6A5 PHE 63 HA 0.01 0.19 0.92 -0.75 4.62 4.99 2dk6A5 PHE 63 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 2dk6A5 PHE 63 HB3 -0.01 -0.02 -0.16 -0.04 3.06 2.83 2dk6A5 PHE 63 HD2 0.04 0.09 -0.26 -0.04 7.28 7.10 2dk6A5 PHE 63 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 2dk6A5 PHE 63 HZ -0.12 0.02 -0.09 -0.04 7.32 7.09 2dk6A5 THR 64 H 0.24 0.22 0.22 -0.55 8.28 8.41 2dk6A5 THR 64 HA 0.08 0.10 1.04 -0.75 4.39 4.85 2dk6A5 THR 64 HB 0.05 0.13 0.16 -0.04 4.32 4.62 2dk6A5 THR 64 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 2dk6A5 THR 65 H 0.19 0.53 0.16 -0.55 8.28 8.62 2dk6A5 THR 65 HA 0.16 0.47 0.80 -0.75 4.39 5.07 2dk6A5 THR 65 HB 0.25 -0.13 0.11 -0.04 4.32 4.50 2dk6A5 THR 65 HG23 0.31 0.03 -0.29 -0.04 1.22 1.23 2dk6A5 SER 66 H 0.13 0.24 0.01 -0.55 8.46 8.29 2dk6A5 SER 66 HA -0.03 -0.04 0.26 -0.75 4.49 3.93 2dk6A5 SER 66 HB2 0.13 -0.02 0.07 -0.04 3.95 4.09 2dk6A5 SER 66 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.84 2dk6A5 LYS 67 H -0.12 0.04 0.20 -0.55 8.42 7.99 2dk6A5 LYS 67 HA -0.17 -0.01 0.39 -0.75 4.32 3.78 2dk6A5 LYS 67 HB2 -0.27 0.01 0.19 -0.04 1.87 1.75 2dk6A5 LYS 67 HB3 -0.22 -0.05 0.06 -0.04 1.79 1.53 2dk6A5 LYS 67 HG2 -0.43 -0.11 -0.35 -0.04 1.46 0.53 2dk6A5 LYS 67 HG3 -1.35 0.28 -0.01 -0.04 1.46 0.34 2dk6A5 LYS 67 HD2 -0.27 -0.00 0.07 -0.04 1.69 1.45 2dk6A5 LYS 67 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.37 2dk6A5 LYS 67 HE2 -0.92 0.04 0.04 -0.04 2.99 2.11 2dk6A5 LYS 67 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.89 2dk6A5 PHE 68 H -0.01 0.65 -0.10 -0.55 8.34 8.32 2dk6A5 PHE 68 HA -0.11 0.12 0.71 -0.75 4.62 4.58 2dk6A5 PHE 68 HB2 0.13 -0.10 -0.30 -0.04 3.15 2.84 2dk6A5 PHE 68 HB3 -0.14 -0.11 0.04 -0.04 3.06 2.81 2dk6A5 PHE 68 HD2 0.03 -0.14 0.08 -0.04 7.28 7.21 2dk6A5 PHE 68 HE2 0.03 -0.06 0.01 -0.04 7.38 7.32 2dk6A5 PHE 68 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.25 2dk6A5 SER 69 H -0.29 0.13 0.26 -0.55 8.46 8.02 2dk6A5 SER 69 HA -0.16 0.23 1.04 -0.75 4.49 4.84 2dk6A5 SER 69 HB2 -0.18 -0.08 0.03 -0.04 3.95 3.68 2dk6A5 SER 69 HB3 -0.19 0.06 0.01 -0.04 3.93 3.77 2dk6A5 TYR 70 H -0.38 0.64 0.36 -0.55 8.29 8.35 2dk6A5 TYR 70 HA -0.26 0.05 0.81 -0.75 4.56 4.41 2dk6A5 TYR 70 HB2 -1.54 -0.00 -0.02 -0.04 3.06 1.45 2dk6A5 TYR 70 HB3 -0.35 0.02 -0.04 -0.04 2.98 2.57 2dk6A5 TYR 70 HD2 -0.03 0.00 -0.15 -0.04 7.15 6.93 2dk6A5 TYR 70 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2dk6A5 LYS 71 H -0.09 0.72 0.23 -0.55 8.42 8.73 2dk6A5 LYS 71 HA -0.18 0.23 1.08 -0.75 4.32 4.70 2dk6A5 LYS 71 HB2 -0.12 -0.00 -0.06 -0.04 1.87 1.65 2dk6A5 LYS 71 HB3 -0.08 0.09 0.15 -0.04 1.79 1.91 2dk6A5 LYS 71 HG2 -0.06 -0.06 -0.12 -0.04 1.46 1.19 2dk6A5 LYS 71 HG3 -0.09 -0.01 -0.29 -0.04 1.46 1.03 2dk6A5 LYS 71 HD2 -0.06 -0.01 -0.13 -0.04 1.69 1.45 2dk6A5 LYS 71 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 2dk6A5 LYS 71 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 2dk6A5 LYS 71 HE3 -0.05 -0.04 -0.12 -0.04 2.99 2.74 2dk6A5 ILE 72 H -0.05 0.54 0.20 -0.55 8.25 8.40 2dk6A5 ILE 72 HA 0.05 0.11 0.90 -0.75 4.18 4.48 2dk6A5 ILE 72 HB -0.10 -0.01 0.22 -0.04 1.89 1.95 2dk6A5 ILE 72 HG12 0.28 0.02 -0.11 -0.04 1.49 1.64 2dk6A5 ILE 72 HG13 0.29 -0.05 -0.14 -0.04 1.21 1.27 2dk6A5 ILE 72 HG23 0.14 0.03 -0.25 -0.04 0.93 0.81 2dk6A5 ILE 72 HD13 0.27 0.00 -0.07 -0.04 0.88 1.04 2dk6A5 ASP 73 H -0.01 0.42 0.32 -0.55 8.40 8.59 2dk6A5 ASP 73 HA -0.18 -0.01 0.78 -0.75 4.63 4.46 2dk6A5 ASP 73 HB2 0.03 0.11 0.22 -0.04 2.71 3.03 2dk6A5 ASP 73 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 2dk6A5 PHE 74 H -0.23 0.26 0.23 -0.55 8.34 8.04 2dk6A5 PHE 74 HA 0.35 0.05 0.45 -0.75 4.62 4.72 2dk6A5 PHE 74 HB2 0.15 -0.12 -0.10 -0.04 3.15 3.04 2dk6A5 PHE 74 HB3 0.56 0.19 0.02 -0.04 3.06 3.79 2dk6A5 PHE 74 HD2 0.31 0.06 -0.13 -0.04 7.28 7.48 2dk6A5 PHE 74 HE2 -0.41 -0.05 -0.13 -0.04 7.38 6.75 2dk6A5 PHE 74 HZ -0.34 -0.03 0.04 -0.04 7.32 6.96 2dk6A5 ALA 75 H 0.20 0.46 -0.05 -0.55 8.40 8.46 2dk6A5 ALA 75 HA 0.15 0.10 0.41 -0.75 4.34 4.24 2dk6A5 ALA 75 HB3 0.07 0.03 -0.08 -0.04 1.41 1.39 2dk6A5 GLU 76 H 0.13 0.01 -0.62 -0.55 8.60 7.57 2dk6A5 GLU 76 HA 0.09 0.17 0.67 -0.75 4.29 4.47 2dk6A5 GLU 76 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.11 2dk6A5 GLU 76 HB3 0.08 0.01 0.06 -0.04 1.99 2.09 2dk6A5 GLU 76 HG2 0.06 -0.06 -0.18 -0.04 2.34 2.12 2dk6A5 GLU 76 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 2dk6A5 MET 77 H 0.23 0.29 -0.46 -0.55 8.47 7.98 2dk6A5 MET 77 HA 0.33 -0.04 0.39 -0.75 4.52 4.46 2dk6A5 MET 77 HB2 0.15 0.05 -0.29 -0.04 2.15 2.02 2dk6A5 MET 77 HB3 0.18 -0.05 0.31 -0.04 2.03 2.43 2dk6A5 MET 77 HG2 0.23 0.30 0.10 -0.04 2.63 3.21 2dk6A5 MET 77 HG3 0.12 -0.05 0.01 -0.04 2.56 2.60 2dk6A5 MET 77 HE3 0.24 -0.00 -0.01 -0.04 2.10 2.28 2dk6A5 LYS 78 H 0.21 0.53 0.00 -0.55 8.42 8.61 2dk6A5 LYS 78 HA 0.22 -0.08 0.74 -0.75 4.32 4.44 2dk6A5 LYS 78 HB2 0.10 0.14 0.14 -0.04 1.87 2.22 2dk6A5 LYS 78 HB3 0.13 0.20 -0.16 -0.04 1.79 1.92 2dk6A5 LYS 78 HG2 0.10 -0.09 -0.13 -0.04 1.46 1.30 2dk6A5 LYS 78 HG3 0.07 -0.10 -0.22 -0.04 1.46 1.18 2dk6A5 LYS 78 HD2 0.08 0.17 -0.06 -0.04 1.69 1.84 2dk6A5 LYS 78 HD3 0.06 -0.08 -0.05 -0.04 1.68 1.57 2dk6A5 LYS 78 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 2dk6A5 LYS 78 HE3 0.06 0.02 -0.06 -0.04 2.99 2.97 2dk6A5 GLN 79 H 0.16 0.53 0.02 -0.55 8.47 8.63 2dk6A5 GLN 79 HA 0.13 0.03 0.84 -0.75 4.36 4.60 2dk6A5 GLN 79 HB2 0.25 -0.01 -0.10 -0.04 2.15 2.24 2dk6A5 GLN 79 HB3 0.12 0.01 0.00 -0.04 2.02 2.11 2dk6A5 GLN 79 HG2 0.07 -0.03 -0.37 -0.04 2.40 2.03 2dk6A5 GLN 79 HG3 0.12 -0.03 -0.27 -0.04 2.39 2.18 2dk6A5 GLN 79 HE21 -0.87 0.02 -0.09 -0.04 6.97 5.99 2dk6A5 GLN 79 HE22 0.10 0.00 -0.11 -0.04 7.69 7.64 2dk6A5 MET 80 H 0.04 0.52 0.42 -0.55 8.47 8.90 2dk6A5 MET 80 HA 0.02 0.07 0.67 -0.75 4.52 4.53 2dk6A5 MET 80 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 2dk6A5 MET 80 HB3 -0.02 -0.01 0.29 -0.04 2.03 2.25 2dk6A5 MET 80 HG2 -0.02 -0.05 -0.03 -0.04 2.63 2.48 2dk6A5 MET 80 HG3 -0.03 0.08 -0.24 -0.04 2.56 2.33 2dk6A5 MET 80 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2dk6A5 ASN 81 H 0.01 0.56 0.38 -0.55 8.53 8.93 2dk6A5 ASN 81 HA 0.01 0.00 0.73 -0.75 4.76 4.74 2dk6A5 ASN 81 HB2 0.04 0.12 -0.01 -0.04 2.88 2.99 2dk6A5 ASN 81 HB3 -0.02 -0.20 0.14 -0.04 2.79 2.68 2dk6A5 ASN 81 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2dk6A5 ASN 81 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 2dk6A5 LEU 82 H -0.28 0.24 0.27 -0.55 8.37 8.06 2dk6A5 LEU 82 HA -0.09 0.30 0.92 -0.75 4.35 4.72 2dk6A5 LEU 82 HB2 -0.22 -0.08 -0.00 -0.04 1.64 1.30 2dk6A5 LEU 82 HB3 -0.11 0.06 -0.05 -0.04 1.64 1.51 2dk6A5 LEU 82 HG -0.13 -0.00 -0.17 -0.04 1.64 1.30 2dk6A5 LEU 82 HD13 -0.07 0.04 -0.15 -0.04 0.93 0.71 2dk6A5 LEU 82 HD23 -0.16 0.03 -0.33 -0.04 0.89 0.39 2dk6A5 THR 83 H -0.36 0.26 0.30 -0.55 8.28 7.93 2dk6A5 THR 83 HA -0.05 0.10 0.41 -0.75 4.39 4.10 2dk6A5 THR 83 HB -0.15 -0.18 0.31 -0.04 4.32 4.26 2dk6A5 THR 83 HG23 -0.41 -0.02 0.13 -0.04 1.22 0.88 2dk6A5 THR 84 H -0.12 -0.19 -0.38 -0.55 8.28 7.05 2dk6A5 THR 84 HA -0.03 0.27 0.92 -0.75 4.39 4.80 2dk6A5 THR 84 HB -0.03 0.06 0.04 -0.04 4.32 4.36 2dk6A5 THR 84 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.93 2dk6A5 GLY 85 H -0.07 -0.27 -0.40 -0.55 8.43 7.15 2dk6A5 GLY 85 HA2 -0.04 0.25 0.33 -0.51 4.01 4.03 2dk6A5 GLY 85 HA3 -0.03 0.15 0.66 -0.51 4.01 4.28 2dk6A5 LYS 86 H -0.03 -0.20 -0.11 -0.55 8.42 7.53 2dk6A5 LYS 86 HA -0.01 0.20 0.64 -0.75 4.32 4.39 2dk6A5 LYS 86 HB2 -0.00 -0.12 0.03 -0.04 1.87 1.74 2dk6A5 LYS 86 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 2dk6A5 LYS 86 HG2 -0.01 0.02 -0.20 -0.04 1.46 1.23 2dk6A5 LYS 86 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2dk6A5 LYS 86 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 2dk6A5 LYS 86 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2dk6A5 LYS 86 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dk6A5 LYS 86 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 2dk6A5 GLN 87 H 0.00 0.18 0.21 -0.55 8.47 8.31 2dk6A5 GLN 87 HA 0.02 0.18 1.05 -0.75 4.36 4.85 2dk6A5 GLN 87 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 2dk6A5 GLN 87 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 2dk6A5 GLN 87 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 2dk6A5 GLN 87 HG3 0.01 0.03 -0.02 -0.04 2.39 2.36 2dk6A5 GLN 87 HE21 -0.00 0.01 0.05 -0.04 6.97 6.98 2dk6A5 GLN 87 HE22 -0.00 0.03 0.06 -0.04 7.69 7.73 2dk6A5 ARG 88 H 0.04 0.33 0.23 -0.55 8.46 8.51 2dk6A5 ARG 88 HA -0.01 0.12 0.64 -0.75 4.34 4.34 2dk6A5 ARG 88 HB2 0.06 -0.02 0.00 -0.04 1.90 1.90 2dk6A5 ARG 88 HB3 0.04 0.12 0.12 -0.04 1.80 2.03 2dk6A5 ARG 88 HG2 -0.00 0.14 0.03 -0.04 1.67 1.80 2dk6A5 ARG 88 HG3 0.02 -0.13 -0.60 -0.04 1.67 0.93 2dk6A5 ARG 88 HD2 0.13 0.29 0.01 -0.04 3.22 3.60 2dk6A5 ARG 88 HD3 0.04 -0.09 -0.05 -0.04 3.22 3.08 2dk6A5 LEU 89 H -0.08 0.17 0.22 -0.55 8.37 8.12 2dk6A5 LEU 89 HA 0.17 0.25 1.04 -0.75 4.35 5.06 2dk6A5 LEU 89 HB2 -0.14 -0.07 0.16 -0.04 1.64 1.54 2dk6A5 LEU 89 HB3 0.35 0.12 0.11 -0.04 1.64 2.17 2dk6A5 LEU 89 HG 0.14 0.02 0.05 -0.04 1.64 1.80 2dk6A5 LEU 89 HD13 0.14 0.06 0.13 -0.04 0.93 1.21 2dk6A5 LEU 89 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2dk6A5 ILE 90 H 0.37 0.51 0.20 -0.55 8.25 8.79 2dk6A5 ILE 90 HA 0.73 0.13 1.06 -0.75 4.18 5.35 2dk6A5 ILE 90 HB 0.82 0.06 0.04 -0.04 1.89 2.77 2dk6A5 ILE 90 HG12 0.38 -0.01 -0.62 -0.04 1.49 1.20 2dk6A5 ILE 90 HG13 0.45 0.08 -0.27 -0.04 1.21 1.43 2dk6A5 ILE 90 HG23 0.59 -0.00 -0.25 -0.04 0.93 1.23 2dk6A5 ILE 90 HD13 0.61 0.02 -0.28 -0.04 0.88 1.19 2dk6A5 LYS 91 H 0.56 0.72 0.33 -0.55 8.42 9.48 2dk6A5 LYS 91 HA -0.07 0.18 0.71 -0.75 4.32 4.39 2dk6A5 LYS 91 HB2 -0.33 0.03 -0.03 -0.04 1.87 1.50 2dk6A5 LYS 91 HB3 -0.42 0.08 -0.23 -0.04 1.79 1.18 2dk6A5 LYS 91 HG2 0.12 -0.07 -0.21 -0.04 1.46 1.25 2dk6A5 LYS 91 HG3 -0.11 -0.01 -0.30 -0.04 1.46 1.01 2dk6A5 LYS 91 HD2 -2.32 0.05 -0.18 -0.04 1.69 -0.80 2dk6A5 LYS 91 HD3 -1.37 -0.08 -0.21 -0.04 1.68 -0.02 2dk6A5 LYS 91 HE2 -0.91 -0.01 -0.13 -0.04 2.99 1.90 2dk6A5 LYS 91 HE3 -0.63 -0.00 -0.21 -0.04 2.99 2.11 2dk6A5 ARG 92 H -0.35 0.23 0.10 -0.55 8.46 7.89 2dk6A5 ARG 92 HA -0.59 0.18 1.13 -0.75 4.34 4.31 2dk6A5 ARG 92 HB2 -1.78 -0.05 -0.06 -0.04 1.90 -0.03 2dk6A5 ARG 92 HB3 -0.74 0.01 0.16 -0.04 1.80 1.19 2dk6A5 ARG 92 HG2 -0.52 -0.02 -0.19 -0.04 1.67 0.90 2dk6A5 ARG 92 HG3 -1.00 0.13 -0.17 -0.04 1.67 0.59 2dk6A5 ARG 92 HD2 -0.32 -0.01 -0.14 -0.04 3.22 2.71 2dk6A5 ARG 92 HD3 -1.56 -0.04 -0.09 -0.04 3.22 1.49 2dk6A5 ALA 93 H 0.15 0.43 0.17 -0.55 8.40 8.60 2dk6A5 ALA 93 HA 0.07 0.20 0.90 -0.75 4.34 4.75 2dk6A5 ALA 93 HB3 -0.16 -0.02 -0.10 -0.04 1.41 1.08 2dk6A5 PRO 94 HA -0.49 -0.01 0.74 -0.51 4.44 4.18 2dk6A5 PRO 94 HB2 -0.38 0.10 -0.01 -0.04 2.28 1.95 2dk6A5 PRO 94 HB3 -0.93 0.04 0.08 -0.04 2.02 1.17 2dk6A5 PRO 94 HG2 -0.24 0.00 0.03 -0.04 2.03 1.79 2dk6A5 PRO 94 HG3 -0.49 0.06 0.05 -0.04 2.03 1.61 2dk6A5 PRO 94 HD2 -0.12 0.07 0.22 -0.04 3.68 3.81 2dk6A5 PRO 94 HD3 -0.11 0.17 0.18 -0.04 3.65 3.85 2dk6A5 PHE 95 H -0.56 0.24 0.16 -0.55 8.34 7.62 2dk6A5 PHE 95 HA 0.13 0.01 0.40 -0.75 4.62 4.41 2dk6A5 PHE 95 HB2 -0.01 0.00 0.07 -0.04 3.15 3.18 2dk6A5 PHE 95 HB3 0.04 0.02 -0.04 -0.04 3.06 3.04 2dk6A5 PHE 95 HD2 0.07 0.02 -0.04 -0.04 7.28 7.29 2dk6A5 PHE 95 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2dk6A5 PHE 95 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.26 2dk6A5 SER 96 H 0.18 0.10 0.13 -0.55 8.46 8.32 2dk6A5 SER 96 HA 0.00 0.15 0.58 -0.75 4.49 4.47 2dk6A5 SER 96 HB2 -0.02 0.03 0.08 -0.04 3.95 4.01 2dk6A5 SER 96 HB3 0.04 -0.05 0.21 -0.04 3.93 4.09 2dk6A5 SER 97 H 0.03 0.39 0.14 -0.55 8.46 8.47 2dk6A5 SER 97 HA 0.02 0.15 0.87 -0.75 4.49 4.77 2dk6A5 SER 97 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2dk6A5 SER 97 HB3 0.05 -0.08 -0.13 -0.04 3.93 3.73 2dk6A5 GLY 98 H 0.00 0.07 0.13 -0.55 8.43 8.09 2dk6A5 GLY 98 HA2 -0.01 0.07 0.39 -0.51 4.01 3.95 2dk6A5 GLY 98 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 2dk6A5 PRO 99 HA -0.02 0.13 0.40 -0.51 4.44 4.44 2dk6A5 PRO 99 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 2dk6A5 PRO 99 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 2dk6A5 PRO 99 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 2dk6A5 PRO 99 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2dk6A5 PRO 99 HD2 -0.01 0.07 0.19 -0.04 3.68 3.90 2dk6A5 PRO 99 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 2dk6A5 SER 100 H -0.01 0.11 -0.44 -0.55 8.46 7.57 2dk6A5 SER 100 HA -0.01 0.17 0.62 -0.75 4.49 4.52 2dk6A5 SER 100 HB2 -0.01 0.07 -0.29 -0.04 3.95 3.68 2dk6A5 SER 100 HB3 -0.01 0.02 -0.18 -0.04 3.93 3.72 2dk6A5 SER 101 H -0.00 0.04 0.10 -0.55 8.46 8.05 2dk6A5 SER 101 HA -0.00 0.21 0.88 -0.75 4.49 4.82 2dk6A5 SER 101 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 2dk6A5 SER 101 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 2dk6A5 GLY 102 H -0.00 -0.04 0.05 -0.55 8.43 7.88 2dk6A5 GLY 102 HA2 -0.00 0.05 0.15 -0.51 4.01 3.71 2dk6A5 GLY 102 HA3 -0.00 0.26 0.56 -0.51 4.01 4.32