============================================================================= 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 6.617 -5.097 -1.313 -99.200 -91.000 TRP6 20 1.020 6.772 -5.640 -3.603 -99.200 -91.000 TRP 22 1.040 -2.069 -2.292 -2.184 -99.200 -91.000 TRP6 22 1.020 -3.541 -3.547 -3.535 -99.200 -91.000 PHE 23 1.000 1.801 3.195 -6.937 -99.200 -91.000 TYR 24 0.840 -6.357 5.843 -7.502 -99.200 -91.000 TRP 31 1.040 -1.759 2.116 -14.025 -99.200 -91.000 TRP6 31 1.020 -3.054 0.342 -13.163 -99.200 -91.000 HIS 32 0.900 -3.275 9.750 -11.152 -99.200 -91.000 PHE 34 1.000 -5.533 2.660 -3.574 -99.200 -91.000 PHE 53 1.000 -2.579 -8.639 -2.195 -99.200 -91.000 PHE 63 1.000 -12.248 2.331 1.374 -99.200 -91.000 PHE 68 1.000 -20.290 10.609 -2.317 -99.200 -91.000 TYR 70 0.840 -15.186 5.788 -3.092 -99.200 -91.000 PHE 74 1.000 -6.958 -6.173 -1.738 -99.200 -91.000 PHE 95 1.000 5.118 3.414 -0.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk6A20 GLY 1 HA2 0.00 -0.10 0.22 -0.51 4.01 3.61 2dk6A20 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 2dk6A20 SER 2 H 0.00 0.07 0.09 -0.55 8.46 8.08 2dk6A20 SER 2 HA -0.00 0.13 0.38 -0.75 4.49 4.24 2dk6A20 SER 2 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2dk6A20 SER 2 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 2dk6A20 SER 3 H 0.00 -0.01 -0.19 -0.55 8.46 7.72 2dk6A20 SER 3 HA 0.00 -0.05 0.22 -0.75 4.49 3.90 2dk6A20 SER 3 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2dk6A20 SER 3 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2dk6A20 GLY 4 H 0.00 -0.13 -0.45 -0.55 8.43 7.31 2dk6A20 GLY 4 HA2 -0.00 0.19 0.34 -0.51 4.01 4.03 2dk6A20 GLY 4 HA3 -0.00 -0.15 0.36 -0.51 4.01 3.71 2dk6A20 SER 5 H -0.00 0.05 0.10 -0.55 8.46 8.06 2dk6A20 SER 5 HA -0.00 -0.03 0.28 -0.75 4.49 3.98 2dk6A20 SER 5 HB2 -0.00 -0.10 -0.16 -0.04 3.95 3.65 2dk6A20 SER 5 HB3 -0.00 0.30 0.01 -0.04 3.93 4.20 2dk6A20 SER 6 H -0.01 0.11 -0.09 -0.55 8.46 7.92 2dk6A20 SER 6 HA -0.01 0.09 0.49 -0.75 4.49 4.31 2dk6A20 SER 6 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.91 2dk6A20 SER 6 HB3 -0.00 0.23 -0.29 -0.04 3.93 3.83 2dk6A20 GLY 7 H -0.01 0.17 0.10 -0.55 8.43 8.15 2dk6A20 GLY 7 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 2dk6A20 GLY 7 HA3 -0.01 0.16 0.86 -0.51 4.01 4.51 2dk6A20 ASN 8 H -0.01 0.33 0.17 -0.55 8.53 8.48 2dk6A20 ASN 8 HA -0.01 0.07 0.48 -0.75 4.76 4.54 2dk6A20 ASN 8 HB2 -0.01 0.02 -0.08 -0.04 2.88 2.76 2dk6A20 ASN 8 HB3 -0.02 -0.05 0.10 -0.04 2.79 2.78 2dk6A20 ASN 8 HD21 -0.01 -0.10 0.12 -0.04 7.03 6.99 2dk6A20 ASN 8 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.72 2dk6A20 GLU 9 H -0.02 0.09 0.10 -0.55 8.60 8.22 2dk6A20 GLU 9 HA -0.03 -0.05 0.34 -0.75 4.29 3.81 2dk6A20 GLU 9 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.03 2dk6A20 GLU 9 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 2dk6A20 GLU 9 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.26 2dk6A20 GLU 9 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 2dk6A20 VAL 10 H -0.03 0.01 0.20 -0.55 8.24 7.87 2dk6A20 VAL 10 HA -0.02 0.22 0.78 -0.75 4.13 4.35 2dk6A20 VAL 10 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 2dk6A20 VAL 10 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2dk6A20 VAL 10 HG23 -0.03 0.04 0.06 -0.04 0.95 0.99 2dk6A20 ASP 11 H -0.04 -0.10 0.05 -0.55 8.40 7.76 2dk6A20 ASP 11 HA -0.05 0.02 0.37 -0.75 4.63 4.21 2dk6A20 ASP 11 HB2 -0.07 -0.03 0.09 -0.04 2.71 2.66 2dk6A20 ASP 11 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.58 2dk6A20 ASP 12 H -0.05 0.08 0.14 -0.55 8.40 8.02 2dk6A20 ASP 12 HA -0.03 0.22 0.83 -0.75 4.63 4.89 2dk6A20 ASP 12 HB2 -0.03 0.09 0.03 -0.04 2.71 2.76 2dk6A20 ASP 12 HB3 -0.03 0.01 -0.16 -0.04 2.70 2.48 2dk6A20 MET 13 H -0.02 0.14 0.12 -0.55 8.47 8.16 2dk6A20 MET 13 HA -0.02 0.15 0.53 -0.75 4.52 4.42 2dk6A20 MET 13 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 2dk6A20 MET 13 HB3 -0.02 0.02 0.07 -0.04 2.03 2.07 2dk6A20 MET 13 HG2 -0.01 0.00 0.11 -0.04 2.63 2.69 2dk6A20 MET 13 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 2dk6A20 MET 13 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2dk6A20 ASP 14 H -0.01 0.05 -0.04 -0.55 8.40 7.85 2dk6A20 ASP 14 HA -0.00 0.23 0.94 -0.75 4.63 5.04 2dk6A20 ASP 14 HB2 -0.00 -0.03 -0.01 -0.04 2.71 2.62 2dk6A20 ASP 14 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 2dk6A20 THR 15 H -0.00 0.32 0.07 -0.55 8.28 8.12 2dk6A20 THR 15 HA -0.01 0.14 0.80 -0.75 4.39 4.56 2dk6A20 THR 15 HB -0.04 -0.05 -0.13 -0.04 4.32 4.06 2dk6A20 THR 15 HG23 -0.04 0.10 -0.28 -0.04 1.22 0.95 2dk6A20 SER 16 H -0.00 0.06 0.08 -0.55 8.46 8.06 2dk6A20 SER 16 HA 0.03 0.27 0.96 -0.75 4.49 5.00 2dk6A20 SER 16 HB2 0.02 0.04 -0.05 -0.04 3.95 3.92 2dk6A20 SER 16 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 2dk6A20 ASP 17 H 0.00 0.05 0.10 -0.55 8.40 8.00 2dk6A20 ASP 17 HA 0.02 0.18 0.67 -0.75 4.63 4.75 2dk6A20 ASP 17 HB2 -0.01 -0.01 0.23 -0.04 2.71 2.88 2dk6A20 ASP 17 HB3 -0.00 0.02 0.12 -0.04 2.70 2.79 2dk6A20 THR 18 H 0.01 0.46 -0.07 -0.55 8.28 8.14 2dk6A20 THR 18 HA -0.10 0.14 0.93 -0.75 4.39 4.60 2dk6A20 THR 18 HB -0.24 0.05 -0.02 -0.04 4.32 4.08 2dk6A20 THR 18 HG23 -0.48 0.01 -0.11 -0.04 1.22 0.60 2dk6A20 GLN 19 H -0.05 0.16 0.10 -0.55 8.47 8.13 2dk6A20 GLN 19 HA 0.13 0.10 0.52 -0.75 4.36 4.36 2dk6A20 GLN 19 HB2 0.06 -0.02 0.13 -0.04 2.15 2.28 2dk6A20 GLN 19 HB3 0.28 0.03 -0.07 -0.04 2.02 2.22 2dk6A20 GLN 19 HG2 0.04 0.03 -0.01 -0.04 2.40 2.41 2dk6A20 GLN 19 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.27 2dk6A20 GLN 19 HE21 -0.10 0.03 0.01 -0.04 6.97 6.87 2dk6A20 GLN 19 HE22 -0.17 0.00 -0.00 -0.04 7.69 7.48 2dk6A20 TRP 20 H 0.41 0.17 0.14 -0.55 7.97 8.14 2dk6A20 TRP 20 HA 0.01 0.08 0.72 -0.75 4.62 4.67 2dk6A20 TRP 20 HB2 0.05 -0.04 0.09 -0.04 3.23 3.30 2dk6A20 TRP 20 HB3 -0.08 0.08 -0.13 -0.04 3.23 3.05 2dk6A20 TRP 20 HD1 0.05 -0.03 0.04 -0.04 7.22 7.24 2dk6A20 TRP 20 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2dk6A20 TRP 20 HE3 -0.16 0.01 -0.24 -0.04 7.59 7.16 2dk6A20 TRP 20 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.35 2dk6A20 TRP 20 HZ3 -0.13 0.06 0.01 -0.04 7.13 7.02 2dk6A20 TRP 20 HH2 -0.06 -0.00 -0.01 -0.04 7.19 7.07 2dk6A20 GLY 21 H -0.10 0.41 0.12 -0.55 8.43 8.31 2dk6A20 GLY 21 HA2 -0.09 0.08 0.84 -0.51 4.01 4.33 2dk6A20 GLY 21 HA3 -0.83 -0.01 0.28 -0.51 4.01 2.94 2dk6A20 TRP 22 H 0.02 0.04 0.23 -0.55 7.97 7.72 2dk6A20 TRP 22 HA 0.16 0.23 1.11 -0.75 4.62 5.36 2dk6A20 TRP 22 HB2 -0.01 -0.16 0.15 -0.04 3.23 3.16 2dk6A20 TRP 22 HB3 0.34 0.06 -0.05 -0.04 3.23 3.54 2dk6A20 TRP 22 HD1 -0.05 0.01 -0.21 -0.04 7.22 6.93 2dk6A20 TRP 22 HE1 -0.26 0.00 -0.08 -0.04 10.20 9.82 2dk6A20 TRP 22 HE3 0.40 0.06 -0.11 -0.04 7.59 7.90 2dk6A20 TRP 22 HZ2 -1.52 0.04 -0.08 -0.04 7.44 5.84 2dk6A20 TRP 22 HZ3 0.34 0.00 -0.18 -0.04 7.13 7.24 2dk6A20 TRP 22 HH2 -0.18 0.05 -0.08 -0.04 7.19 6.93 2dk6A20 PHE 23 H 0.51 0.67 0.38 -0.55 8.34 9.35 2dk6A20 PHE 23 HA 0.13 0.16 0.88 -0.75 4.62 5.03 2dk6A20 PHE 23 HB2 0.06 0.06 -0.04 -0.04 3.15 3.19 2dk6A20 PHE 23 HB3 0.14 -0.03 -0.24 -0.04 3.06 2.89 2dk6A20 PHE 23 HD2 -0.06 -0.00 -0.34 -0.04 7.28 6.84 2dk6A20 PHE 23 HE2 -0.14 0.13 -0.17 -0.04 7.38 7.16 2dk6A20 PHE 23 HZ -0.14 -0.05 -0.04 -0.04 7.32 7.05 2dk6A20 TYR 24 H -0.14 0.58 0.14 -0.55 8.29 8.32 2dk6A20 TYR 24 HA 0.35 0.14 1.01 -0.75 4.56 5.31 2dk6A20 TYR 24 HB2 -0.02 0.11 0.02 -0.04 3.06 3.12 2dk6A20 TYR 24 HB3 -0.28 -0.08 -0.16 -0.04 2.98 2.41 2dk6A20 TYR 24 HD2 -0.84 0.09 -0.22 -0.04 7.15 6.13 2dk6A20 TYR 24 HE2 -0.20 -0.03 -0.15 -0.04 6.85 6.44 2dk6A20 LEU 25 H -0.32 0.66 0.17 -0.55 8.37 8.34 2dk6A20 LEU 25 HA -1.04 -0.06 0.24 -0.75 4.35 2.74 2dk6A20 LEU 25 HB2 -3.07 -0.02 -0.02 -0.04 1.64 -1.50 2dk6A20 LEU 25 HB3 -0.78 0.01 0.08 -0.04 1.64 0.90 2dk6A20 LEU 25 HG -0.44 0.24 -0.18 -0.04 1.64 1.22 2dk6A20 LEU 25 HD13 -0.86 -0.07 -0.15 -0.04 0.93 -0.20 2dk6A20 LEU 25 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.53 2dk6A20 ALA 26 H -0.34 0.02 0.09 -0.55 8.40 7.63 2dk6A20 ALA 26 HA 0.02 0.26 0.91 -0.75 4.34 4.78 2dk6A20 ALA 26 HB3 0.08 -0.04 0.20 -0.04 1.41 1.61 2dk6A20 GLU 27 H -0.02 0.17 0.18 -0.55 8.60 8.39 2dk6A20 GLU 27 HA -0.05 0.16 0.45 -0.75 4.29 4.11 2dk6A20 GLU 27 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 2dk6A20 GLU 27 HB3 -0.02 0.03 0.15 -0.04 1.99 2.11 2dk6A20 GLU 27 HG2 -0.01 -0.19 0.20 -0.04 2.34 2.30 2dk6A20 GLU 27 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 2dk6A20 CYS 28 H -0.01 0.02 -0.04 -0.55 8.50 7.93 2dk6A20 CYS 28 HA -0.01 0.12 0.39 -0.75 4.58 4.33 2dk6A20 CYS 28 HB2 0.03 -0.08 0.01 -0.04 2.97 2.89 2dk6A20 CYS 28 HB3 0.01 0.07 -0.00 -0.04 2.97 3.01 2dk6A20 GLY 29 H -0.06 -0.14 -0.51 -0.55 8.43 7.18 2dk6A20 GLY 29 HA2 -0.12 0.10 0.20 -0.51 4.01 3.67 2dk6A20 GLY 29 HA3 -0.04 0.24 0.91 -0.51 4.01 4.61 2dk6A20 LYS 30 H -0.10 -0.05 0.10 -0.55 8.42 7.82 2dk6A20 LYS 30 HA -0.03 0.22 0.86 -0.75 4.32 4.61 2dk6A20 LYS 30 HB2 0.05 -0.09 -0.00 -0.04 1.87 1.79 2dk6A20 LYS 30 HB3 -0.27 0.08 -0.10 -0.04 1.79 1.46 2dk6A20 LYS 30 HG2 -0.02 0.13 -0.10 -0.04 1.46 1.43 2dk6A20 LYS 30 HG3 0.00 -0.05 -0.47 -0.04 1.46 0.90 2dk6A20 LYS 30 HD2 0.05 -0.04 -0.10 -0.04 1.69 1.56 2dk6A20 LYS 30 HD3 -0.05 0.02 -0.07 -0.04 1.68 1.54 2dk6A20 LYS 30 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2dk6A20 LYS 30 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 2dk6A20 TRP 31 H 0.21 0.20 0.06 -0.55 7.97 7.89 2dk6A20 TRP 31 HA -0.11 0.18 0.42 -0.75 4.62 4.35 2dk6A20 TRP 31 HB2 -0.17 0.01 0.07 -0.04 3.23 3.10 2dk6A20 TRP 31 HB3 -0.06 -0.00 -0.22 -0.04 3.23 2.91 2dk6A20 TRP 31 HD1 -0.09 0.01 -0.01 -0.04 7.22 7.09 2dk6A20 TRP 31 HE1 -0.03 0.05 -0.08 -0.04 10.20 10.10 2dk6A20 TRP 31 HE3 0.07 -0.04 -0.46 -0.04 7.59 7.12 2dk6A20 TRP 31 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.36 2dk6A20 TRP 31 HZ3 0.12 -0.11 -0.58 -0.04 7.13 6.52 2dk6A20 TRP 31 HH2 0.06 0.06 -0.23 -0.04 7.19 7.04 2dk6A20 HIS 32 H -0.30 0.63 0.28 -0.55 8.41 8.48 2dk6A20 HIS 32 HA -0.02 0.11 0.88 -0.75 4.63 4.85 2dk6A20 HIS 32 HB2 -0.72 0.04 0.10 -0.04 3.26 2.65 2dk6A20 HIS 32 HB3 -0.19 0.06 0.03 -0.04 3.20 3.05 2dk6A20 HIS 32 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 2dk6A20 HIS 32 HE1 -0.04 -0.10 -0.05 -0.04 7.75 7.53 2dk6A20 MET 33 H 0.08 0.10 0.16 -0.55 8.47 8.27 2dk6A20 MET 33 HA -0.55 0.09 0.59 -0.75 4.52 3.90 2dk6A20 MET 33 HB2 -0.31 -0.01 0.13 -0.04 2.15 1.92 2dk6A20 MET 33 HB3 -0.03 -0.02 0.14 -0.04 2.03 2.09 2dk6A20 MET 33 HG2 -0.07 -0.06 0.04 -0.04 2.63 2.50 2dk6A20 MET 33 HG3 -0.08 0.24 0.03 -0.04 2.56 2.71 2dk6A20 MET 33 HE3 -0.41 -0.04 0.04 -0.04 2.10 1.64 2dk6A20 PHE 34 H 0.06 0.34 0.32 -0.55 8.34 8.50 2dk6A20 PHE 34 HA 0.31 0.13 0.39 -0.75 4.62 4.70 2dk6A20 PHE 34 HB2 0.06 -0.15 0.15 -0.04 3.15 3.18 2dk6A20 PHE 34 HB3 0.05 0.18 0.12 -0.04 3.06 3.37 2dk6A20 PHE 34 HD2 0.16 0.09 -0.18 -0.04 7.28 7.31 2dk6A20 PHE 34 HE2 0.31 0.01 -0.19 -0.04 7.38 7.47 2dk6A20 PHE 34 HZ 0.24 -0.00 -0.15 -0.04 7.32 7.36 2dk6A20 GLN 35 H 0.30 0.36 0.08 -0.55 8.47 8.66 2dk6A20 GLN 35 HA 0.12 0.02 0.59 -0.75 4.36 4.33 2dk6A20 GLN 35 HB2 0.10 0.03 -0.05 -0.04 2.15 2.19 2dk6A20 GLN 35 HB3 0.07 0.02 0.04 -0.04 2.02 2.11 2dk6A20 GLN 35 HG2 0.11 0.18 -0.49 -0.04 2.40 2.15 2dk6A20 GLN 35 HG3 0.08 -0.10 -0.07 -0.04 2.39 2.26 2dk6A20 GLN 35 HE21 0.08 0.11 -0.04 -0.04 6.97 7.09 2dk6A20 GLN 35 HE22 0.09 -0.15 0.05 -0.04 7.69 7.64 2dk6A20 PRO 36 HA 0.00 -0.10 0.52 -0.51 4.44 4.35 2dk6A20 PRO 36 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 2dk6A20 PRO 36 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 2dk6A20 PRO 36 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 2dk6A20 PRO 36 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2dk6A20 PRO 36 HD2 0.06 0.13 0.19 -0.04 3.68 4.02 2dk6A20 PRO 36 HD3 0.06 0.06 0.15 -0.04 3.65 3.88 2dk6A20 ASP 37 H -0.01 -0.04 0.21 -0.55 8.40 8.02 2dk6A20 ASP 37 HA 0.04 -0.13 0.47 -0.75 4.63 4.26 2dk6A20 ASP 37 HB2 0.04 0.04 0.10 -0.04 2.71 2.86 2dk6A20 ASP 37 HB3 0.02 -0.00 0.13 -0.04 2.70 2.81 2dk6A20 THR 38 H 0.03 0.35 0.27 -0.55 8.28 8.38 2dk6A20 THR 38 HA 0.03 0.18 0.83 -0.75 4.39 4.68 2dk6A20 THR 38 HB 0.03 -0.18 -0.04 -0.04 4.32 4.09 2dk6A20 THR 38 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2dk6A20 ASN 39 H 0.03 0.16 0.08 -0.55 8.53 8.26 2dk6A20 ASN 39 HA 0.04 0.09 0.32 -0.75 4.76 4.46 2dk6A20 ASN 39 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 2dk6A20 ASN 39 HB3 0.03 0.07 0.02 -0.04 2.79 2.86 2dk6A20 ASN 39 HD21 0.02 -0.07 0.12 -0.04 7.03 7.06 2dk6A20 ASN 39 HD22 0.02 0.05 0.05 -0.04 7.74 7.82 2dk6A20 SER 40 H 0.03 0.01 -0.17 -0.55 8.46 7.78 2dk6A20 SER 40 HA 0.02 0.08 0.36 -0.75 4.49 4.21 2dk6A20 SER 40 HB2 0.03 -0.10 0.07 -0.04 3.95 3.91 2dk6A20 SER 40 HB3 0.02 0.07 -0.02 -0.04 3.93 3.96 2dk6A20 GLN 41 H 0.03 0.02 -0.21 -0.55 8.47 7.76 2dk6A20 GLN 41 HA 0.02 0.23 0.77 -0.75 4.36 4.63 2dk6A20 GLN 41 HB2 0.06 -0.04 0.05 -0.04 2.15 2.18 2dk6A20 GLN 41 HB3 0.07 0.02 0.01 -0.04 2.02 2.08 2dk6A20 GLN 41 HG2 0.04 0.08 -0.20 -0.04 2.40 2.28 2dk6A20 GLN 41 HG3 0.05 -0.09 -0.13 -0.04 2.39 2.18 2dk6A20 GLN 41 HE21 0.05 -0.06 -0.07 -0.04 6.97 6.85 2dk6A20 GLN 41 HE22 0.08 0.05 -0.06 -0.04 7.69 7.72 2dk6A20 CYS 42 H 0.03 0.31 -0.43 -0.55 8.50 7.85 2dk6A20 CYS 42 HA 0.04 -0.25 0.43 -0.75 4.58 4.04 2dk6A20 CYS 42 HB2 0.08 -0.14 -0.07 -0.04 2.97 2.80 2dk6A20 CYS 42 HB3 0.06 0.11 -0.03 -0.04 2.97 3.07 2dk6A20 SER 43 H 0.04 0.26 0.15 -0.55 8.46 8.36 2dk6A20 SER 43 HA 0.09 -0.05 0.30 -0.75 4.49 4.09 2dk6A20 SER 43 HB2 0.02 0.10 -0.38 -0.04 3.95 3.64 2dk6A20 SER 43 HB3 0.11 -0.08 0.08 -0.04 3.93 4.00 2dk6A20 VAL 44 H -0.04 0.08 0.10 -0.55 8.24 7.83 2dk6A20 VAL 44 HA -0.17 -0.01 0.69 -0.75 4.13 3.88 2dk6A20 VAL 44 HB -0.44 -0.07 0.06 -0.04 2.12 1.64 2dk6A20 VAL 44 HG13 -1.27 0.01 -0.03 -0.04 0.97 -0.36 2dk6A20 VAL 44 HG23 -0.55 0.00 -0.07 -0.04 0.95 0.30 2dk6A20 SER 45 H -0.10 0.05 0.11 -0.55 8.46 7.97 2dk6A20 SER 45 HA 0.08 0.17 0.22 -0.75 4.49 4.21 2dk6A20 SER 45 HB2 -0.01 -0.01 0.11 -0.04 3.95 3.99 2dk6A20 SER 45 HB3 0.05 -0.09 -0.01 -0.04 3.93 3.83 2dk6A20 SER 46 H 0.13 0.26 0.03 -0.55 8.46 8.33 2dk6A20 SER 46 HA -0.07 0.08 0.30 -0.75 4.49 4.04 2dk6A20 SER 46 HB2 0.23 0.01 0.17 -0.04 3.95 4.32 2dk6A20 SER 46 HB3 0.13 0.11 0.26 -0.04 3.93 4.39 2dk6A20 GLU 47 H 0.07 -0.01 -0.56 -0.55 8.60 7.55 2dk6A20 GLU 47 HA 0.10 0.12 0.34 -0.75 4.29 4.10 2dk6A20 GLU 47 HB2 0.07 -0.02 0.05 -0.04 2.09 2.15 2dk6A20 GLU 47 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2dk6A20 GLU 47 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 2dk6A20 GLU 47 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 2dk6A20 ASP 48 H -0.09 0.05 -0.08 -0.55 8.40 7.73 2dk6A20 ASP 48 HA -0.10 0.05 0.31 -0.75 4.63 4.15 2dk6A20 ASP 48 HB2 -0.16 -0.03 0.13 -0.04 2.71 2.61 2dk6A20 ASP 48 HB3 -0.28 -0.01 0.11 -0.04 2.70 2.48 2dk6A20 ILE 49 H -0.38 0.23 -0.21 -0.55 8.25 7.34 2dk6A20 ILE 49 HA -0.29 0.00 0.26 -0.75 4.18 3.40 2dk6A20 ILE 49 HB -0.93 0.04 -0.03 -0.04 1.89 0.93 2dk6A20 ILE 49 HG12 -0.54 0.01 -0.06 -0.04 1.49 0.86 2dk6A20 ILE 49 HG13 -0.58 -0.08 -0.06 -0.04 1.21 0.44 2dk6A20 ILE 49 HG23 -1.42 0.01 -0.24 -0.04 0.93 -0.76 2dk6A20 ILE 49 HD13 -1.64 0.00 -0.18 -0.04 0.88 -0.98 2dk6A20 GLU 50 H -0.39 0.50 -0.26 -0.55 8.60 7.90 2dk6A20 GLU 50 HA 0.09 -0.04 0.34 -0.75 4.29 3.92 2dk6A20 GLU 50 HB2 0.37 0.03 0.08 -0.04 2.09 2.53 2dk6A20 GLU 50 HB3 0.11 0.13 0.22 -0.04 1.99 2.40 2dk6A20 GLU 50 HG2 0.18 -0.02 -0.23 -0.04 2.34 2.22 2dk6A20 GLU 50 HG3 0.34 -0.04 -0.05 -0.04 2.34 2.54 2dk6A20 LYS 51 H -0.00 0.73 0.03 -0.55 8.42 8.63 2dk6A20 LYS 51 HA 0.05 -0.05 0.34 -0.75 4.32 3.90 2dk6A20 LYS 51 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 2dk6A20 LYS 51 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 2dk6A20 LYS 51 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2dk6A20 LYS 51 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 2dk6A20 LYS 51 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 2dk6A20 LYS 51 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2dk6A20 LYS 51 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2dk6A20 LYS 51 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2dk6A20 SER 52 H 0.03 0.45 -0.58 -0.55 8.46 7.81 2dk6A20 SER 52 HA 0.08 0.01 0.56 -0.75 4.49 4.39 2dk6A20 SER 52 HB2 0.25 0.18 0.13 -0.04 3.95 4.47 2dk6A20 SER 52 HB3 0.16 -0.07 -0.03 -0.04 3.93 3.95 2dk6A20 PHE 53 H 0.16 0.46 0.15 -0.55 8.34 8.56 2dk6A20 PHE 53 HA -0.22 0.21 0.25 -0.75 4.62 4.11 2dk6A20 PHE 53 HB2 -1.78 -0.07 0.03 -0.04 3.15 1.29 2dk6A20 PHE 53 HB3 -0.15 0.02 0.11 -0.04 3.06 3.00 2dk6A20 PHE 53 HD2 -0.55 -0.02 -0.14 -0.04 7.28 6.52 2dk6A20 PHE 53 HE2 -0.07 0.05 -0.00 -0.04 7.38 7.31 2dk6A20 PHE 53 HZ -0.11 -0.00 0.01 -0.04 7.32 7.18 2dk6A20 LYS 54 H 0.14 0.69 -0.28 -0.55 8.42 8.41 2dk6A20 LYS 54 HA 0.01 -0.01 0.26 -0.75 4.32 3.83 2dk6A20 LYS 54 HB2 0.04 0.12 0.04 -0.04 1.87 2.03 2dk6A20 LYS 54 HB3 0.03 -0.04 -0.05 -0.04 1.79 1.69 2dk6A20 LYS 54 HG2 0.15 -0.04 -0.07 -0.04 1.46 1.46 2dk6A20 LYS 54 HG3 0.12 0.06 -0.32 -0.04 1.46 1.29 2dk6A20 LYS 54 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 2dk6A20 LYS 54 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.63 2dk6A20 LYS 54 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 2dk6A20 LYS 54 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.90 2dk6A20 THR 55 H 0.01 0.28 -0.18 -0.55 8.28 7.84 2dk6A20 THR 55 HA -0.03 0.02 0.47 -0.75 4.39 4.10 2dk6A20 THR 55 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 2dk6A20 THR 55 HG23 0.03 0.05 0.15 -0.04 1.22 1.41 2dk6A20 ASN 56 H -0.01 0.67 -0.19 -0.55 8.53 8.45 2dk6A20 ASN 56 HA -0.06 0.18 0.90 -0.75 4.76 5.03 2dk6A20 ASN 56 HB2 0.03 0.00 -0.07 -0.04 2.88 2.80 2dk6A20 ASN 56 HB3 0.11 -0.10 0.15 -0.04 2.79 2.91 2dk6A20 ASN 56 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2dk6A20 ASN 56 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 2dk6A20 PRO 57 HA -1.54 0.08 0.48 -0.51 4.44 2.96 2dk6A20 PRO 57 HB2 -0.35 -0.03 0.02 -0.04 2.28 1.88 2dk6A20 PRO 57 HB3 -0.90 0.08 0.09 -0.04 2.02 1.26 2dk6A20 PRO 57 HG2 -0.15 -0.05 0.01 -0.04 2.03 1.80 2dk6A20 PRO 57 HG3 -0.22 0.05 0.04 -0.04 2.03 1.86 2dk6A20 PRO 57 HD2 -0.12 0.03 0.17 -0.04 3.68 3.72 2dk6A20 PRO 57 HD3 -0.24 0.37 -0.16 -0.04 3.65 3.59 2dk6A20 CYS 58 H -0.01 0.11 -0.51 -0.55 8.50 7.54 2dk6A20 CYS 58 HA 0.19 0.12 0.82 -0.75 4.58 4.95 2dk6A20 CYS 58 HB2 0.03 0.02 0.07 -0.04 2.97 3.04 2dk6A20 CYS 58 HB3 0.07 -0.02 0.22 -0.04 2.97 3.19 2dk6A20 GLY 59 H 0.30 0.35 -0.18 -0.55 8.43 8.36 2dk6A20 GLY 59 HA2 0.04 0.24 0.93 -0.51 4.01 4.71 2dk6A20 GLY 59 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 2dk6A20 SER 60 H -0.03 0.27 0.21 -0.55 8.46 8.37 2dk6A20 SER 60 HA -0.31 0.37 0.94 -0.75 4.49 4.74 2dk6A20 SER 60 HB2 -0.08 -0.04 -0.15 -0.04 3.95 3.63 2dk6A20 SER 60 HB3 -0.07 0.01 -0.17 -0.04 3.93 3.66 2dk6A20 ILE 61 H -0.21 0.38 0.20 -0.55 8.25 8.07 2dk6A20 ILE 61 HA -0.02 0.20 1.01 -0.75 4.18 4.61 2dk6A20 ILE 61 HB -0.10 0.06 -0.04 -0.04 1.89 1.77 2dk6A20 ILE 61 HG12 0.21 -0.03 -0.34 -0.04 1.49 1.28 2dk6A20 ILE 61 HG13 0.03 0.06 -0.03 -0.04 1.21 1.22 2dk6A20 ILE 61 HG23 -0.05 -0.04 0.15 -0.04 0.93 0.94 2dk6A20 ILE 61 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.59 2dk6A20 SER 62 H 0.02 0.22 0.11 -0.55 8.46 8.26 2dk6A20 SER 62 HA -0.06 0.25 0.96 -0.75 4.49 4.90 2dk6A20 SER 62 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 2dk6A20 SER 62 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 2dk6A20 PHE 63 H -0.29 0.57 0.39 -0.55 8.34 8.45 2dk6A20 PHE 63 HA 0.01 0.19 0.81 -0.75 4.62 4.87 2dk6A20 PHE 63 HB2 0.01 -0.02 0.16 -0.04 3.15 3.25 2dk6A20 PHE 63 HB3 -0.02 0.02 -0.19 -0.04 3.06 2.83 2dk6A20 PHE 63 HD2 -0.01 0.11 -0.22 -0.04 7.28 7.13 2dk6A20 PHE 63 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.14 2dk6A20 PHE 63 HZ -0.08 -0.00 -0.06 -0.04 7.32 7.14 2dk6A20 THR 64 H 0.31 0.23 0.20 -0.55 8.28 8.48 2dk6A20 THR 64 HA 0.10 0.10 0.80 -0.75 4.39 4.64 2dk6A20 THR 64 HB 0.08 0.00 0.14 -0.04 4.32 4.51 2dk6A20 THR 64 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 2dk6A20 THR 65 H 0.21 0.06 0.05 -0.55 8.28 8.05 2dk6A20 THR 65 HA 0.15 0.21 0.85 -0.75 4.39 4.84 2dk6A20 THR 65 HB 0.13 -0.00 -0.16 -0.04 4.32 4.25 2dk6A20 THR 65 HG23 0.23 0.05 -0.41 -0.04 1.22 1.05 2dk6A20 SER 66 H 0.18 0.04 0.06 -0.55 8.46 8.19 2dk6A20 SER 66 HA -0.02 0.12 0.62 -0.75 4.49 4.45 2dk6A20 SER 66 HB2 -0.05 0.04 0.01 -0.04 3.95 3.90 2dk6A20 SER 66 HB3 0.04 0.13 -0.18 -0.04 3.93 3.88 2dk6A20 LYS 67 H -0.10 0.19 0.08 -0.55 8.42 8.04 2dk6A20 LYS 67 HA -0.16 0.04 0.32 -0.75 4.32 3.77 2dk6A20 LYS 67 HB2 -0.28 0.02 0.18 -0.04 1.87 1.76 2dk6A20 LYS 67 HB3 -0.24 -0.02 0.01 -0.04 1.79 1.50 2dk6A20 LYS 67 HG2 -0.61 -0.05 -0.43 -0.04 1.46 0.34 2dk6A20 LYS 67 HG3 -1.58 0.09 -0.05 -0.04 1.46 -0.11 2dk6A20 LYS 67 HD2 -0.27 -0.01 0.04 -0.04 1.69 1.40 2dk6A20 LYS 67 HD3 -0.26 -0.02 -0.04 -0.04 1.68 1.32 2dk6A20 LYS 67 HE2 -0.87 0.01 0.02 -0.04 2.99 2.11 2dk6A20 LYS 67 HE3 -0.11 -0.00 0.02 -0.04 2.99 2.86 2dk6A20 PHE 68 H -0.02 -0.16 -0.77 -0.55 8.34 6.84 2dk6A20 PHE 68 HA -0.09 0.23 0.81 -0.75 4.62 4.81 2dk6A20 PHE 68 HB2 0.06 -0.13 0.02 -0.04 3.15 3.05 2dk6A20 PHE 68 HB3 -0.23 -0.12 0.17 -0.04 3.06 2.84 2dk6A20 PHE 68 HD2 -0.00 -0.05 0.15 -0.04 7.28 7.34 2dk6A20 PHE 68 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.36 2dk6A20 PHE 68 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 2dk6A20 SER 69 H -0.16 0.16 0.24 -0.55 8.46 8.15 2dk6A20 SER 69 HA -0.09 0.26 1.00 -0.75 4.49 4.91 2dk6A20 SER 69 HB2 -0.15 -0.06 -0.00 -0.04 3.95 3.70 2dk6A20 SER 69 HB3 -0.12 0.08 0.03 -0.04 3.93 3.88 2dk6A20 TYR 70 H -0.28 0.72 0.36 -0.55 8.29 8.54 2dk6A20 TYR 70 HA -0.23 0.02 0.95 -0.75 4.56 4.56 2dk6A20 TYR 70 HB2 -1.02 -0.00 -0.02 -0.04 3.06 1.98 2dk6A20 TYR 70 HB3 -0.39 0.05 -0.06 -0.04 2.98 2.54 2dk6A20 TYR 70 HD2 -0.14 -0.02 -0.15 -0.04 7.15 6.79 2dk6A20 TYR 70 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 2dk6A20 LYS 71 H -0.07 0.58 0.27 -0.55 8.42 8.64 2dk6A20 LYS 71 HA -0.11 0.25 1.03 -0.75 4.32 4.74 2dk6A20 LYS 71 HB2 -0.08 -0.02 -0.09 -0.04 1.87 1.64 2dk6A20 LYS 71 HB3 -0.06 0.17 0.14 -0.04 1.79 2.00 2dk6A20 LYS 71 HG2 -0.04 -0.06 -0.27 -0.04 1.46 1.04 2dk6A20 LYS 71 HG3 -0.06 -0.06 -0.18 -0.04 1.46 1.12 2dk6A20 LYS 71 HD2 -0.04 0.04 -0.09 -0.04 1.69 1.56 2dk6A20 LYS 71 HD3 -0.03 -0.00 -0.11 -0.04 1.68 1.49 2dk6A20 LYS 71 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.75 2dk6A20 LYS 71 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 2dk6A20 ILE 72 H -0.06 0.38 0.17 -0.55 8.25 8.19 2dk6A20 ILE 72 HA 0.00 0.14 1.09 -0.75 4.18 4.66 2dk6A20 ILE 72 HB -0.15 -0.02 0.19 -0.04 1.89 1.86 2dk6A20 ILE 72 HG12 0.15 0.04 -0.11 -0.04 1.49 1.53 2dk6A20 ILE 72 HG13 0.13 -0.05 -0.32 -0.04 1.21 0.92 2dk6A20 ILE 72 HG23 -0.13 0.03 -0.23 -0.04 0.93 0.57 2dk6A20 ILE 72 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 2dk6A20 ASP 73 H -0.01 0.39 0.22 -0.55 8.40 8.44 2dk6A20 ASP 73 HA -0.16 0.23 0.97 -0.75 4.63 4.92 2dk6A20 ASP 73 HB2 0.05 0.01 0.14 -0.04 2.71 2.86 2dk6A20 ASP 73 HB3 0.02 0.02 -0.01 -0.04 2.70 2.68 2dk6A20 PHE 74 H -0.16 0.72 0.30 -0.55 8.34 8.64 2dk6A20 PHE 74 HA 0.34 0.04 0.46 -0.75 4.62 4.71 2dk6A20 PHE 74 HB2 0.21 -0.17 -0.03 -0.04 3.15 3.12 2dk6A20 PHE 74 HB3 0.57 0.20 0.01 -0.04 3.06 3.80 2dk6A20 PHE 74 HD2 0.30 0.06 -0.08 -0.04 7.28 7.52 2dk6A20 PHE 74 HE2 -0.63 -0.06 -0.25 -0.04 7.38 6.40 2dk6A20 PHE 74 HZ -0.43 0.10 -0.06 -0.04 7.32 6.89 2dk6A20 ALA 75 H 0.24 0.15 -0.07 -0.55 8.40 8.18 2dk6A20 ALA 75 HA 0.17 0.13 0.41 -0.75 4.34 4.30 2dk6A20 ALA 75 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 2dk6A20 GLU 76 H 0.14 -0.02 -0.61 -0.55 8.60 7.56 2dk6A20 GLU 76 HA 0.10 0.12 0.53 -0.75 4.29 4.29 2dk6A20 GLU 76 HB2 0.09 0.01 -0.01 -0.04 2.09 2.14 2dk6A20 GLU 76 HB3 0.09 -0.00 -0.03 -0.04 1.99 2.00 2dk6A20 GLU 76 HG2 0.06 0.05 -0.06 -0.04 2.34 2.35 2dk6A20 GLU 76 HG3 0.06 -0.07 -0.10 -0.04 2.34 2.20 2dk6A20 MET 77 H 0.25 0.21 -0.33 -0.55 8.47 8.05 2dk6A20 MET 77 HA 0.35 -0.01 0.40 -0.75 4.52 4.51 2dk6A20 MET 77 HB2 0.17 0.19 -0.13 -0.04 2.15 2.33 2dk6A20 MET 77 HB3 0.21 -0.07 0.34 -0.04 2.03 2.47 2dk6A20 MET 77 HG2 0.23 0.32 0.01 -0.04 2.63 3.15 2dk6A20 MET 77 HG3 0.14 -0.05 -0.02 -0.04 2.56 2.58 2dk6A20 MET 77 HE3 0.29 0.00 0.03 -0.04 2.10 2.39 2dk6A20 LYS 78 H 0.22 0.47 0.05 -0.55 8.42 8.61 2dk6A20 LYS 78 HA 0.22 0.03 0.55 -0.75 4.32 4.38 2dk6A20 LYS 78 HB2 0.10 -0.10 -0.20 -0.04 1.87 1.63 2dk6A20 LYS 78 HB3 0.13 0.21 -0.30 -0.04 1.79 1.79 2dk6A20 LYS 78 HG2 0.10 0.07 -0.32 -0.04 1.46 1.27 2dk6A20 LYS 78 HG3 0.09 -0.09 -0.30 -0.04 1.46 1.12 2dk6A20 LYS 78 HD2 0.05 -0.03 -0.17 -0.04 1.69 1.50 2dk6A20 LYS 78 HD3 0.05 -0.04 -0.21 -0.04 1.68 1.44 2dk6A20 LYS 78 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2dk6A20 LYS 78 HE3 0.07 0.05 -0.12 -0.04 2.99 2.95 2dk6A20 GLN 79 H 0.14 0.78 0.20 -0.55 8.47 9.05 2dk6A20 GLN 79 HA 0.10 0.04 0.93 -0.75 4.36 4.68 2dk6A20 GLN 79 HB2 0.20 -0.01 0.02 -0.04 2.15 2.33 2dk6A20 GLN 79 HB3 0.09 0.04 0.18 -0.04 2.02 2.28 2dk6A20 GLN 79 HG2 0.08 -0.06 -0.33 -0.04 2.40 2.04 2dk6A20 GLN 79 HG3 0.10 0.04 -0.16 -0.04 2.39 2.33 2dk6A20 GLN 79 HE21 0.06 -0.06 -0.15 -0.04 6.97 6.78 2dk6A20 GLN 79 HE22 -0.09 0.02 -0.09 -0.04 7.69 7.48 2dk6A20 MET 80 H 0.03 0.51 0.42 -0.55 8.47 8.89 2dk6A20 MET 80 HA 0.01 0.18 0.87 -0.75 4.52 4.82 2dk6A20 MET 80 HB2 0.01 -0.03 0.03 -0.04 2.15 2.11 2dk6A20 MET 80 HB3 -0.02 -0.06 0.18 -0.04 2.03 2.09 2dk6A20 MET 80 HG2 -0.04 0.03 -0.26 -0.04 2.63 2.32 2dk6A20 MET 80 HG3 -0.02 0.07 -0.02 -0.04 2.56 2.55 2dk6A20 MET 80 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 2dk6A20 ASN 81 H -0.02 0.75 0.30 -0.55 8.53 9.02 2dk6A20 ASN 81 HA -0.08 0.01 0.69 -0.75 4.76 4.63 2dk6A20 ASN 81 HB2 -0.04 0.28 0.23 -0.04 2.88 3.31 2dk6A20 ASN 81 HB3 -0.14 -0.35 0.12 -0.04 2.79 2.37 2dk6A20 ASN 81 HD21 -0.04 -0.14 0.05 -0.04 7.03 6.86 2dk6A20 ASN 81 HD22 0.20 0.10 -0.01 -0.04 7.74 8.00 2dk6A20 LEU 82 H -0.38 0.22 0.38 -0.55 8.37 8.04 2dk6A20 LEU 82 HA -0.13 0.29 0.91 -0.75 4.35 4.66 2dk6A20 LEU 82 HB2 -0.24 0.03 0.01 -0.04 1.64 1.40 2dk6A20 LEU 82 HB3 -0.12 0.04 -0.02 -0.04 1.64 1.50 2dk6A20 LEU 82 HG -0.12 -0.02 -0.19 -0.04 1.64 1.27 2dk6A20 LEU 82 HD13 -0.08 0.03 -0.11 -0.04 0.93 0.73 2dk6A20 LEU 82 HD23 -0.16 0.04 -0.25 -0.04 0.89 0.48 2dk6A20 THR 83 H -0.47 0.15 0.34 -0.55 8.28 7.74 2dk6A20 THR 83 HA -0.15 0.15 0.52 -0.75 4.39 4.15 2dk6A20 THR 83 HB -0.45 -0.17 0.29 -0.04 4.32 3.95 2dk6A20 THR 83 HG23 -0.63 -0.01 0.14 -0.04 1.22 0.69 2dk6A20 THR 84 H -0.27 -0.14 -0.05 -0.55 8.28 7.27 2dk6A20 THR 84 HA -0.14 0.29 0.85 -0.75 4.39 4.64 2dk6A20 THR 84 HB -0.10 0.07 0.03 -0.04 4.32 4.28 2dk6A20 THR 84 HG23 -0.21 0.02 -0.11 -0.04 1.22 0.88 2dk6A20 GLY 85 H -0.14 -0.25 -0.34 -0.55 8.43 7.14 2dk6A20 GLY 85 HA2 -0.08 0.36 0.22 -0.51 4.01 4.01 2dk6A20 GLY 85 HA3 -0.06 0.16 0.55 -0.51 4.01 4.14 2dk6A20 LYS 86 H -0.07 -0.20 -0.03 -0.55 8.42 7.56 2dk6A20 LYS 86 HA -0.03 0.24 0.67 -0.75 4.32 4.44 2dk6A20 LYS 86 HB2 -0.03 -0.10 0.03 -0.04 1.87 1.73 2dk6A20 LYS 86 HB3 -0.02 0.04 0.11 -0.04 1.79 1.87 2dk6A20 LYS 86 HG2 -0.05 0.02 -0.25 -0.04 1.46 1.14 2dk6A20 LYS 86 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.32 2dk6A20 LYS 86 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 2dk6A20 LYS 86 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 2dk6A20 LYS 86 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 2dk6A20 LYS 86 HE3 -0.02 0.03 0.05 -0.04 2.99 3.00 2dk6A20 GLN 87 H -0.01 0.23 0.21 -0.55 8.47 8.34 2dk6A20 GLN 87 HA 0.01 0.38 0.92 -0.75 4.36 4.92 2dk6A20 GLN 87 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.11 2dk6A20 GLN 87 HB3 0.00 0.06 -0.19 -0.04 2.02 1.85 2dk6A20 GLN 87 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 2dk6A20 GLN 87 HG3 -0.00 -0.01 -0.12 -0.04 2.39 2.22 2dk6A20 GLN 87 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.82 2dk6A20 GLN 87 HE22 0.02 0.02 -0.05 -0.04 7.69 7.63 2dk6A20 ARG 88 H 0.04 0.33 0.18 -0.55 8.46 8.46 2dk6A20 ARG 88 HA -0.04 0.07 0.63 -0.75 4.34 4.25 2dk6A20 ARG 88 HB2 -0.03 0.30 0.03 -0.04 1.90 2.16 2dk6A20 ARG 88 HB3 -0.02 0.01 -0.13 -0.04 1.80 1.62 2dk6A20 ARG 88 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.56 2dk6A20 ARG 88 HG3 0.08 -0.06 0.08 -0.04 1.67 1.73 2dk6A20 ARG 88 HD2 -0.19 -0.07 -0.06 -0.04 3.22 2.86 2dk6A20 ARG 88 HD3 0.11 0.31 -0.00 -0.04 3.22 3.60 2dk6A20 LEU 89 H -0.05 0.12 0.14 -0.55 8.37 8.04 2dk6A20 LEU 89 HA 0.18 0.18 0.63 -0.75 4.35 4.58 2dk6A20 LEU 89 HB2 0.01 -0.11 0.09 -0.04 1.64 1.59 2dk6A20 LEU 89 HB3 0.39 0.17 0.18 -0.04 1.64 2.34 2dk6A20 LEU 89 HG 0.04 -0.09 0.11 -0.04 1.64 1.66 2dk6A20 LEU 89 HD13 0.17 0.00 0.04 -0.04 0.93 1.10 2dk6A20 LEU 89 HD23 0.13 0.06 0.08 -0.04 0.89 1.12 2dk6A20 ILE 90 H 0.39 0.60 0.19 -0.55 8.25 8.89 2dk6A20 ILE 90 HA 0.72 0.12 1.03 -0.75 4.18 5.30 2dk6A20 ILE 90 HB 0.82 0.03 0.02 -0.04 1.89 2.73 2dk6A20 ILE 90 HG12 0.40 -0.04 -0.70 -0.04 1.49 1.11 2dk6A20 ILE 90 HG13 0.50 0.06 -0.22 -0.04 1.21 1.51 2dk6A20 ILE 90 HG23 0.50 -0.02 -0.15 -0.04 0.93 1.22 2dk6A20 ILE 90 HD13 0.68 0.01 -0.23 -0.04 0.88 1.30 2dk6A20 LYS 91 H 0.49 0.67 0.27 -0.55 8.42 9.29 2dk6A20 LYS 91 HA -0.13 0.15 0.72 -0.75 4.32 4.31 2dk6A20 LYS 91 HB2 -0.39 0.05 -0.04 -0.04 1.87 1.44 2dk6A20 LYS 91 HB3 -0.54 0.07 -0.25 -0.04 1.79 1.03 2dk6A20 LYS 91 HG2 -0.05 -0.05 -0.15 -0.04 1.46 1.17 2dk6A20 LYS 91 HG3 -0.28 -0.02 -0.23 -0.04 1.46 0.88 2dk6A20 LYS 91 HD2 -2.27 0.03 -0.17 -0.04 1.69 -0.76 2dk6A20 LYS 91 HD3 -1.31 -0.05 -0.17 -0.04 1.68 0.10 2dk6A20 LYS 91 HE2 -0.83 -0.00 -0.10 -0.04 2.99 2.02 2dk6A20 LYS 91 HE3 -0.63 -0.01 -0.17 -0.04 2.99 2.14 2dk6A20 ARG 92 H -0.48 0.21 0.13 -0.55 8.46 7.77 2dk6A20 ARG 92 HA -0.78 0.11 1.02 -0.75 4.34 3.94 2dk6A20 ARG 92 HB2 -2.17 -0.04 0.03 -0.04 1.90 -0.32 2dk6A20 ARG 92 HB3 -0.82 0.00 0.18 -0.04 1.80 1.13 2dk6A20 ARG 92 HG2 -0.43 -0.04 -0.18 -0.04 1.67 0.98 2dk6A20 ARG 92 HG3 -0.77 0.25 -0.08 -0.04 1.67 1.02 2dk6A20 ARG 92 HD2 -0.32 -0.02 -0.13 -0.04 3.22 2.72 2dk6A20 ARG 92 HD3 -1.31 -0.04 -0.07 -0.04 3.22 1.76 2dk6A20 ALA 93 H 0.02 0.34 0.20 -0.55 8.40 8.42 2dk6A20 ALA 93 HA 0.09 0.18 0.82 -0.75 4.34 4.67 2dk6A20 ALA 93 HB3 -0.27 0.00 -0.10 -0.04 1.41 1.01 2dk6A20 PRO 94 HA -0.22 0.08 0.66 -0.51 4.44 4.45 2dk6A20 PRO 94 HB2 -0.25 0.02 -0.03 -0.04 2.28 1.97 2dk6A20 PRO 94 HB3 -0.79 0.09 0.04 -0.04 2.02 1.31 2dk6A20 PRO 94 HG2 -0.24 -0.01 -0.06 -0.04 2.03 1.69 2dk6A20 PRO 94 HG3 -0.48 0.07 0.01 -0.04 2.03 1.59 2dk6A20 PRO 94 HD2 -0.19 0.09 0.19 -0.04 3.68 3.73 2dk6A20 PRO 94 HD3 -0.33 0.18 0.16 -0.04 3.65 3.62 2dk6A20 PHE 95 H 0.22 0.32 0.12 -0.55 8.34 8.45 2dk6A20 PHE 95 HA 0.15 0.08 0.52 -0.75 4.62 4.62 2dk6A20 PHE 95 HB2 -0.02 -0.01 0.18 -0.04 3.15 3.27 2dk6A20 PHE 95 HB3 0.03 0.03 -0.02 -0.04 3.06 3.06 2dk6A20 PHE 95 HD2 0.01 0.08 -0.08 -0.04 7.28 7.25 2dk6A20 PHE 95 HE2 0.05 0.00 -0.25 -0.04 7.38 7.14 2dk6A20 PHE 95 HZ 0.07 -0.05 -0.10 -0.04 7.32 7.20 2dk6A20 SER 96 H 0.11 0.26 0.16 -0.55 8.46 8.44 2dk6A20 SER 96 HA -0.01 0.07 0.58 -0.75 4.49 4.38 2dk6A20 SER 96 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.04 2dk6A20 SER 96 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 2dk6A20 SER 97 H 0.02 0.30 0.27 -0.55 8.46 8.50 2dk6A20 SER 97 HA 0.03 0.13 0.77 -0.75 4.49 4.67 2dk6A20 SER 97 HB2 0.05 0.05 -0.06 -0.04 3.95 3.95 2dk6A20 SER 97 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2dk6A20 GLY 98 H 0.01 0.07 0.07 -0.55 8.43 8.03 2dk6A20 GLY 98 HA2 -0.01 0.12 0.53 -0.51 4.01 4.14 2dk6A20 GLY 98 HA3 -0.00 -0.00 0.36 -0.51 4.01 3.86 2dk6A20 PRO 99 HA -0.01 0.10 0.45 -0.51 4.44 4.46 2dk6A20 PRO 99 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 2dk6A20 PRO 99 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2dk6A20 PRO 99 HG2 -0.00 0.00 0.17 -0.04 2.03 2.16 2dk6A20 PRO 99 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 2dk6A20 PRO 99 HD2 -0.00 -0.02 0.21 -0.04 3.68 3.83 2dk6A20 PRO 99 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 2dk6A20 SER 100 H -0.01 0.28 0.24 -0.55 8.46 8.42 2dk6A20 SER 100 HA -0.01 0.10 0.80 -0.75 4.49 4.63 2dk6A20 SER 100 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 2dk6A20 SER 100 HB3 -0.01 0.00 -0.07 -0.04 3.93 3.81 2dk6A20 SER 101 H -0.01 0.17 0.09 -0.55 8.46 8.16 2dk6A20 SER 101 HA -0.01 0.09 0.46 -0.75 4.49 4.28 2dk6A20 SER 101 HB2 -0.01 0.03 0.09 -0.04 3.95 4.03 2dk6A20 SER 101 HB3 -0.01 -0.02 0.21 -0.04 3.93 4.07 2dk6A20 GLY 102 H -0.01 0.35 0.21 -0.55 8.43 8.43 2dk6A20 GLY 102 HA2 -0.01 0.24 0.74 -0.51 4.01 4.46 2dk6A20 GLY 102 HA3 -0.02 0.04 0.12 -0.51 4.01 3.65