============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 24 0.900 -14.877 -6.446 -6.650 -99.200 -91.000 PHE 26 1.000 -8.574 0.422 -12.433 -99.200 -91.000 HIS 28 0.900 -9.005 -5.768 -19.083 -99.200 -91.000 HIS 41 0.900 -3.201 8.295 1.039 -99.200 -91.000 TYR 71 0.840 0.098 -5.486 -8.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk8A15 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.64 2dk8A15 GLY 1 HA3 0.00 -0.10 0.19 -0.51 4.01 3.60 2dk8A15 SER 2 H 0.00 0.13 -0.04 -0.55 8.46 8.00 2dk8A15 SER 2 HA 0.00 0.09 0.58 -0.75 4.49 4.41 2dk8A15 SER 2 HB2 0.00 0.13 -0.05 -0.04 3.95 3.99 2dk8A15 SER 2 HB3 0.00 -0.07 -0.03 -0.04 3.93 3.79 2dk8A15 SER 3 H 0.00 0.14 0.06 -0.55 8.46 8.12 2dk8A15 SER 3 HA 0.00 0.06 0.53 -0.75 4.49 4.33 2dk8A15 SER 3 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 2dk8A15 SER 3 HB3 0.00 -0.00 0.08 -0.04 3.93 3.96 2dk8A15 GLY 4 H 0.00 0.08 0.17 -0.55 8.43 8.14 2dk8A15 GLY 4 HA2 0.00 0.08 0.50 -0.51 4.01 4.07 2dk8A15 GLY 4 HA3 0.00 -0.00 0.34 -0.51 4.01 3.83 2dk8A15 SER 5 H 0.00 0.25 0.22 -0.55 8.46 8.39 2dk8A15 SER 5 HA 0.00 0.16 0.73 -0.75 4.49 4.63 2dk8A15 SER 5 HB2 0.00 0.08 -0.24 -0.04 3.95 3.75 2dk8A15 SER 5 HB3 0.00 0.03 -0.14 -0.04 3.93 3.78 2dk8A15 SER 6 H 0.00 0.17 0.12 -0.55 8.46 8.20 2dk8A15 SER 6 HA 0.00 0.11 0.73 -0.75 4.49 4.58 2dk8A15 SER 6 HB2 0.00 -0.01 0.15 -0.04 3.95 4.04 2dk8A15 SER 6 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2dk8A15 GLY 7 H 0.00 0.14 -0.03 -0.55 8.43 8.00 2dk8A15 GLY 7 HA2 0.00 0.10 0.54 -0.51 4.01 4.14 2dk8A15 GLY 7 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2dk8A15 PRO 8 HA 0.00 0.11 0.50 -0.51 4.44 4.55 2dk8A15 PRO 8 HB2 0.00 0.03 0.25 -0.04 2.28 2.52 2dk8A15 PRO 8 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2dk8A15 PRO 8 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2dk8A15 PRO 8 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2dk8A15 PRO 8 HD2 0.00 0.13 0.07 -0.04 3.68 3.84 2dk8A15 PRO 8 HD3 0.00 0.13 0.10 -0.04 3.65 3.85 2dk8A15 ASP 9 H 0.01 0.73 -0.18 -0.55 8.40 8.41 2dk8A15 ASP 9 HA 0.02 0.13 0.73 -0.75 4.63 4.75 2dk8A15 ASP 9 HB2 0.01 -0.14 -0.15 -0.04 2.71 2.39 2dk8A15 ASP 9 HB3 0.01 0.02 -0.14 -0.04 2.70 2.55 2dk8A15 ALA 10 H 0.04 0.15 0.05 -0.55 8.40 8.09 2dk8A15 ALA 10 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 2dk8A15 ALA 10 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 2dk8A15 ASP 11 H 0.02 0.05 0.27 -0.55 8.40 8.19 2dk8A15 ASP 11 HA 0.01 0.13 0.37 -0.75 4.63 4.39 2dk8A15 ASP 11 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 2dk8A15 ASP 11 HB3 0.01 -0.28 -0.07 -0.04 2.70 2.32 2dk8A15 PRO 12 HA -0.01 0.18 0.59 -0.51 4.44 4.70 2dk8A15 PRO 12 HB2 -0.01 0.05 0.03 -0.04 2.28 2.32 2dk8A15 PRO 12 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2dk8A15 PRO 12 HG2 -0.00 0.01 0.15 -0.04 2.03 2.15 2dk8A15 PRO 12 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 2dk8A15 PRO 12 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 2dk8A15 PRO 12 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 2dk8A15 VAL 13 H -0.00 0.20 0.08 -0.55 8.24 7.97 2dk8A15 VAL 13 HA -0.00 0.08 0.34 -0.75 4.13 3.80 2dk8A15 VAL 13 HB -0.00 0.06 0.13 -0.04 2.12 2.26 2dk8A15 VAL 13 HG13 0.00 0.00 0.03 -0.04 0.97 0.97 2dk8A15 VAL 13 HG23 0.00 0.02 -0.07 -0.04 0.95 0.87 2dk8A15 GLU 14 H 0.01 0.04 -0.43 -0.55 8.60 7.68 2dk8A15 GLU 14 HA 0.01 0.05 0.28 -0.75 4.29 3.88 2dk8A15 GLU 14 HB2 0.02 -0.06 -0.06 -0.04 2.09 1.94 2dk8A15 GLU 14 HB3 0.03 0.09 -0.12 -0.04 1.99 1.94 2dk8A15 GLU 14 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 2dk8A15 GLU 14 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2dk8A15 ILE 15 H 0.01 0.35 -0.25 -0.55 8.25 7.81 2dk8A15 ILE 15 HA 0.01 -0.00 0.34 -0.75 4.18 3.77 2dk8A15 ILE 15 HB -0.01 0.09 0.22 -0.04 1.89 2.15 2dk8A15 ILE 15 HG12 0.01 -0.10 0.02 -0.04 1.49 1.38 2dk8A15 ILE 15 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 2dk8A15 ILE 15 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2dk8A15 ILE 15 HD13 -0.00 -0.06 -0.00 -0.04 0.88 0.78 2dk8A15 GLU 16 H -0.01 0.57 -0.19 -0.55 8.60 8.42 2dk8A15 GLU 16 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 2dk8A15 GLU 16 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2dk8A15 GLU 16 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 2dk8A15 GLU 16 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 2dk8A15 GLU 16 HG3 -0.02 0.13 -0.16 -0.04 2.34 2.25 2dk8A15 ASN 17 H 0.00 0.88 0.11 -0.55 8.53 8.97 2dk8A15 ASN 17 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 2dk8A15 ASN 17 HB2 0.01 0.09 0.15 -0.04 2.88 3.10 2dk8A15 ASN 17 HB3 0.02 -0.02 -0.07 -0.04 2.79 2.68 2dk8A15 ASN 17 HD21 0.01 -0.06 -0.20 -0.04 7.03 6.74 2dk8A15 ASN 17 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2dk8A15 ARG 18 H 0.01 0.53 -0.55 -0.55 8.46 7.90 2dk8A15 ARG 18 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 2dk8A15 ARG 18 HB2 0.02 0.21 0.18 -0.04 1.90 2.26 2dk8A15 ARG 18 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 2dk8A15 ARG 18 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 2dk8A15 ARG 18 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.63 2dk8A15 ARG 18 HD2 0.05 -0.04 0.01 -0.04 3.22 3.19 2dk8A15 ARG 18 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 2dk8A15 ILE 19 H -0.01 0.47 0.09 -0.55 8.25 8.26 2dk8A15 ILE 19 HA 0.00 -0.05 0.35 -0.75 4.18 3.73 2dk8A15 ILE 19 HB -0.04 0.16 0.17 -0.04 1.89 2.14 2dk8A15 ILE 19 HG12 -0.05 -0.07 -0.00 -0.04 1.49 1.33 2dk8A15 ILE 19 HG13 -0.03 0.03 0.06 -0.04 1.21 1.22 2dk8A15 ILE 19 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 2dk8A15 ILE 19 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 2dk8A15 ILE 20 H 0.00 0.49 -0.43 -0.55 8.25 7.77 2dk8A15 ILE 20 HA -0.05 0.03 0.35 -0.75 4.18 3.75 2dk8A15 ILE 20 HB 0.03 0.21 0.18 -0.04 1.89 2.27 2dk8A15 ILE 20 HG12 -0.01 0.17 -0.21 -0.04 1.49 1.40 2dk8A15 ILE 20 HG13 -0.00 -0.06 -0.07 -0.04 1.21 1.03 2dk8A15 ILE 20 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2dk8A15 ILE 20 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 2dk8A15 GLU 21 H 0.06 0.55 0.07 -0.55 8.60 8.74 2dk8A15 GLU 21 HA 0.16 -0.01 0.34 -0.75 4.29 4.02 2dk8A15 GLU 21 HB2 0.06 0.14 0.19 -0.04 2.09 2.45 2dk8A15 GLU 21 HB3 0.08 -0.05 0.01 -0.04 1.99 1.99 2dk8A15 GLU 21 HG2 0.09 -0.03 0.07 -0.04 2.34 2.42 2dk8A15 GLU 21 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 2dk8A15 LEU 22 H 0.08 0.45 -0.58 -0.55 8.37 7.77 2dk8A15 LEU 22 HA 0.23 0.01 0.54 -0.75 4.35 4.38 2dk8A15 LEU 22 HB2 0.06 0.10 0.12 -0.04 1.64 1.88 2dk8A15 LEU 22 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 2dk8A15 LEU 22 HG 0.17 -0.00 -0.05 -0.04 1.64 1.72 2dk8A15 LEU 22 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.79 2dk8A15 LEU 22 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 2dk8A15 CYS 23 H 0.05 1.01 0.23 -0.55 8.50 9.24 2dk8A15 CYS 23 HA 0.09 -0.01 0.33 -0.75 4.58 4.24 2dk8A15 CYS 23 HB2 -0.11 0.09 0.09 -0.04 2.97 2.99 2dk8A15 CYS 23 HB3 -0.04 -0.12 -0.22 -0.04 2.97 2.54 2dk8A15 HIS 24 H 0.10 0.42 -0.72 -0.55 8.41 7.67 2dk8A15 HIS 24 HA 0.03 0.04 0.44 -0.75 4.63 4.39 2dk8A15 HIS 24 HB2 0.04 0.10 0.05 -0.04 3.26 3.41 2dk8A15 HIS 24 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.07 2dk8A15 HIS 24 HD2 0.02 -0.06 -0.14 -0.04 6.97 6.74 2dk8A15 HIS 24 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2dk8A15 GLN 25 H 0.18 0.34 0.04 -0.55 8.47 8.48 2dk8A15 GLN 25 HA -0.05 -0.03 0.42 -0.75 4.36 3.95 2dk8A15 GLN 25 HB2 0.18 0.05 0.30 -0.04 2.15 2.64 2dk8A15 GLN 25 HB3 -0.33 -0.10 0.04 -0.04 2.02 1.59 2dk8A15 GLN 25 HG2 0.03 0.08 0.10 -0.04 2.40 2.58 2dk8A15 GLN 25 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 2dk8A15 GLN 25 HE21 -0.16 -0.03 0.05 -0.04 6.97 6.79 2dk8A15 GLN 25 HE22 -0.12 -0.04 0.06 -0.04 7.69 7.54 2dk8A15 PHE 26 H 0.29 0.53 -0.50 -0.55 8.34 8.11 2dk8A15 PHE 26 HA 0.00 0.16 1.00 -0.75 4.62 5.03 2dk8A15 PHE 26 HB2 0.03 0.02 -0.01 -0.04 3.15 3.14 2dk8A15 PHE 26 HB3 0.04 -0.09 0.07 -0.04 3.06 3.03 2dk8A15 PHE 26 HD2 0.04 0.14 -0.02 -0.04 7.28 7.40 2dk8A15 PHE 26 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 2dk8A15 PHE 26 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.24 2dk8A15 PRO 27 HA 0.01 0.20 0.58 -0.51 4.44 4.72 2dk8A15 PRO 27 HB2 -0.19 -0.08 0.04 -0.04 2.28 2.01 2dk8A15 PRO 27 HB3 -0.06 0.09 0.14 -0.04 2.02 2.14 2dk8A15 PRO 27 HG2 -0.35 -0.04 0.07 -0.04 2.03 1.66 2dk8A15 PRO 27 HG3 -0.13 0.09 0.07 -0.04 2.03 2.03 2dk8A15 PRO 27 HD2 -0.08 -0.03 0.27 -0.04 3.68 3.79 2dk8A15 PRO 27 HD3 -0.10 0.40 0.10 -0.04 3.65 4.01 2dk8A15 HIS 28 H 0.05 0.07 -0.12 -0.55 8.41 7.85 2dk8A15 HIS 28 HA 0.04 0.14 0.65 -0.75 4.63 4.71 2dk8A15 HIS 28 HB2 0.09 0.01 0.08 -0.04 3.26 3.41 2dk8A15 HIS 28 HB3 0.04 -0.01 -0.03 -0.04 3.20 3.16 2dk8A15 HIS 28 HD2 0.02 0.05 -0.03 -0.04 6.97 6.96 2dk8A15 HIS 28 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2dk8A15 GLY 29 H 0.22 0.04 -0.12 -0.55 8.43 8.02 2dk8A15 GLY 29 HA2 0.07 0.22 0.17 -0.51 4.01 3.96 2dk8A15 GLY 29 HA3 0.03 0.05 0.47 -0.51 4.01 4.06 2dk8A15 ILE 30 H -0.04 0.39 0.39 -0.55 8.25 8.45 2dk8A15 ILE 30 HA -0.32 0.15 0.94 -0.75 4.18 4.20 2dk8A15 ILE 30 HB -0.31 -0.12 0.05 -0.04 1.89 1.47 2dk8A15 ILE 30 HG12 0.05 0.36 0.16 -0.04 1.49 2.02 2dk8A15 ILE 30 HG13 0.14 -0.11 -0.10 -0.04 1.21 1.09 2dk8A15 ILE 30 HG23 -0.69 0.08 -0.21 -0.04 0.93 0.06 2dk8A15 ILE 30 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 2dk8A15 THR 31 H -0.19 0.12 0.21 -0.55 8.28 7.87 2dk8A15 THR 31 HA -0.28 0.39 1.00 -0.75 4.39 4.75 2dk8A15 THR 31 HB -0.11 0.08 0.11 -0.04 4.32 4.35 2dk8A15 THR 31 HG23 -0.12 0.06 -0.07 -0.04 1.22 1.05 2dk8A15 ASP 32 H -0.06 0.32 0.17 -0.55 8.40 8.28 2dk8A15 ASP 32 HA 0.13 0.08 0.24 -0.75 4.63 4.33 2dk8A15 ASP 32 HB2 0.13 0.04 0.10 -0.04 2.71 2.94 2dk8A15 ASP 32 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 2dk8A15 GLN 33 H -0.03 0.02 -0.60 -0.55 8.47 7.32 2dk8A15 GLN 33 HA -0.01 0.09 0.36 -0.75 4.36 4.04 2dk8A15 GLN 33 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.12 2dk8A15 GLN 33 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 2dk8A15 GLN 33 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 2dk8A15 GLN 33 HG3 -0.01 0.01 0.01 -0.04 2.39 2.35 2dk8A15 GLN 33 HE21 -0.00 -0.00 -0.08 -0.04 6.97 6.84 2dk8A15 GLN 33 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 2dk8A15 VAL 34 H -0.07 0.16 0.00 -0.55 8.24 7.78 2dk8A15 VAL 34 HA -0.04 0.06 0.39 -0.75 4.13 3.78 2dk8A15 VAL 34 HB -0.18 0.02 0.23 -0.04 2.12 2.15 2dk8A15 VAL 34 HG13 -0.25 0.02 -0.08 -0.04 0.97 0.61 2dk8A15 VAL 34 HG23 -0.14 -0.04 0.13 -0.04 0.95 0.85 2dk8A15 ILE 35 H -0.05 0.28 -0.13 -0.55 8.25 7.79 2dk8A15 ILE 35 HA -0.03 0.02 0.26 -0.75 4.18 3.68 2dk8A15 ILE 35 HB -0.00 0.08 -0.06 -0.04 1.89 1.87 2dk8A15 ILE 35 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 2dk8A15 ILE 35 HG13 -0.04 -0.07 -0.04 -0.04 1.21 1.01 2dk8A15 ILE 35 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2dk8A15 ILE 35 HD13 0.11 -0.01 -0.23 -0.04 0.88 0.71 2dk8A15 GLN 36 H -0.02 0.22 -1.10 -0.55 8.47 7.03 2dk8A15 GLN 36 HA -0.03 0.03 0.31 -0.75 4.36 3.91 2dk8A15 GLN 36 HB2 -0.01 0.12 0.25 -0.04 2.15 2.47 2dk8A15 GLN 36 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2dk8A15 GLN 36 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 2dk8A15 GLN 36 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.33 2dk8A15 GLN 36 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2dk8A15 GLN 36 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.57 2dk8A15 ASN 37 H -0.01 0.53 0.22 -0.55 8.53 8.72 2dk8A15 ASN 37 HA 0.01 0.03 0.46 -0.75 4.76 4.50 2dk8A15 ASN 37 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 2dk8A15 ASN 37 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 2dk8A15 ASN 37 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2dk8A15 ASN 37 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2dk8A15 GLU 38 H -0.00 0.36 -0.48 -0.55 8.60 7.92 2dk8A15 GLU 38 HA 0.04 0.09 0.62 -0.75 4.29 4.30 2dk8A15 GLU 38 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.03 2dk8A15 GLU 38 HB3 0.04 -0.04 -0.05 -0.04 1.99 1.90 2dk8A15 GLU 38 HG2 0.01 0.12 -0.24 -0.04 2.34 2.19 2dk8A15 GLU 38 HG3 0.02 -0.08 -0.21 -0.04 2.34 2.04 2dk8A15 MET 39 H -0.04 0.85 -0.07 -0.55 8.47 8.66 2dk8A15 MET 39 HA -0.09 0.14 0.82 -0.75 4.52 4.63 2dk8A15 MET 39 HB2 -0.15 0.05 0.20 -0.04 2.15 2.21 2dk8A15 MET 39 HB3 -0.47 -0.15 0.16 -0.04 2.03 1.53 2dk8A15 MET 39 HG2 0.04 0.26 -0.27 -0.04 2.63 2.62 2dk8A15 MET 39 HG3 -0.02 -0.05 -0.30 -0.04 2.56 2.15 2dk8A15 MET 39 HE3 -0.04 0.01 0.02 -0.04 2.10 2.04 2dk8A15 PRO 40 HA -0.05 0.07 0.62 -0.51 4.44 4.57 2dk8A15 PRO 40 HB2 0.02 -0.09 0.08 -0.04 2.28 2.25 2dk8A15 PRO 40 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2dk8A15 PRO 40 HG2 0.06 -0.07 -0.01 -0.04 2.03 1.97 2dk8A15 PRO 40 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2dk8A15 PRO 40 HD2 0.13 0.01 -0.04 -0.04 3.68 3.74 2dk8A15 PRO 40 HD3 0.02 0.10 -0.65 -0.04 3.65 3.08 2dk8A15 HIS 41 H -0.24 0.04 -0.52 -0.55 8.41 7.14 2dk8A15 HIS 41 HA 0.00 0.16 0.64 -0.75 4.63 4.68 2dk8A15 HIS 41 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2dk8A15 HIS 41 HB3 0.00 0.02 0.01 -0.04 3.20 3.20 2dk8A15 HIS 41 HD2 0.00 -0.08 -0.19 -0.04 6.97 6.66 2dk8A15 HIS 41 HE1 0.01 0.10 0.06 -0.04 7.75 7.88 2dk8A15 ILE 42 H -0.33 0.35 -0.28 -0.55 8.25 7.44 2dk8A15 ILE 42 HA -0.06 -0.01 0.55 -0.75 4.18 3.91 2dk8A15 ILE 42 HB -0.16 0.23 0.11 -0.04 1.89 2.03 2dk8A15 ILE 42 HG12 -0.70 -0.11 0.00 -0.04 1.49 0.64 2dk8A15 ILE 42 HG13 -0.22 0.05 0.05 -0.04 1.21 1.05 2dk8A15 ILE 42 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2dk8A15 ILE 42 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 2dk8A15 GLU 43 H -0.02 0.04 0.18 -0.55 8.60 8.25 2dk8A15 GLU 43 HA -0.01 0.27 0.49 -0.75 4.29 4.29 2dk8A15 GLU 43 HB2 -0.01 -0.10 0.17 -0.04 2.09 2.11 2dk8A15 GLU 43 HB3 -0.01 -0.14 0.18 -0.04 1.99 1.98 2dk8A15 GLU 43 HG2 0.01 0.14 0.04 -0.04 2.34 2.49 2dk8A15 GLU 43 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2dk8A15 ALA 44 H -0.01 0.21 0.19 -0.55 8.40 8.24 2dk8A15 ALA 44 HA -0.02 0.19 0.43 -0.75 4.34 4.19 2dk8A15 ALA 44 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2dk8A15 GLN 45 H -0.01 0.08 -0.05 -0.55 8.47 7.94 2dk8A15 GLN 45 HA -0.02 0.17 0.53 -0.75 4.36 4.29 2dk8A15 GLN 45 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 2dk8A15 GLN 45 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 2dk8A15 GLN 45 HG2 -0.01 0.04 0.03 -0.04 2.40 2.41 2dk8A15 GLN 45 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.32 2dk8A15 GLN 45 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2dk8A15 GLN 45 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 2dk8A15 GLN 46 H -0.02 -0.02 -0.27 -0.55 8.47 7.62 2dk8A15 GLN 46 HA -0.02 0.08 0.38 -0.75 4.36 4.04 2dk8A15 GLN 46 HB2 -0.02 -0.09 0.16 -0.04 2.15 2.16 2dk8A15 GLN 46 HB3 -0.02 0.12 0.02 -0.04 2.02 2.10 2dk8A15 GLN 46 HG2 -0.01 -0.10 0.05 -0.04 2.40 2.30 2dk8A15 GLN 46 HG3 -0.00 0.04 0.08 -0.04 2.39 2.47 2dk8A15 GLN 46 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2dk8A15 GLN 46 HE22 0.00 0.06 -0.10 -0.04 7.69 7.61 2dk8A15 ARG 47 H -0.04 0.72 -0.25 -0.55 8.46 8.34 2dk8A15 ARG 47 HA -0.06 0.05 0.30 -0.75 4.34 3.87 2dk8A15 ARG 47 HB2 -0.04 0.20 0.08 -0.04 1.90 2.10 2dk8A15 ARG 47 HB3 -0.04 -0.03 -0.12 -0.04 1.80 1.57 2dk8A15 ARG 47 HG2 -0.07 -0.06 -0.01 -0.04 1.67 1.50 2dk8A15 ARG 47 HG3 -0.07 0.07 -0.09 -0.04 1.67 1.54 2dk8A15 ARG 47 HD2 -0.02 -0.08 -0.10 -0.04 3.22 2.98 2dk8A15 ARG 47 HD3 -0.04 -0.01 -0.20 -0.04 3.22 2.93 2dk8A15 ALA 48 H -0.04 0.34 -0.32 -0.55 8.40 7.84 2dk8A15 ALA 48 HA -0.08 0.04 0.43 -0.75 4.34 3.98 2dk8A15 ALA 48 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2dk8A15 VAL 49 H -0.04 0.92 -0.01 -0.55 8.24 8.56 2dk8A15 VAL 49 HA -0.04 -0.03 0.33 -0.75 4.13 3.65 2dk8A15 VAL 49 HB -0.03 0.07 0.25 -0.04 2.12 2.37 2dk8A15 VAL 49 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2dk8A15 VAL 49 HG23 -0.02 -0.05 -0.03 -0.04 0.95 0.81 2dk8A15 ALA 50 H -0.05 0.62 -0.11 -0.55 8.40 8.32 2dk8A15 ALA 50 HA -0.04 -0.07 0.30 -0.75 4.34 3.78 2dk8A15 ALA 50 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2dk8A15 ILE 51 H -0.11 0.41 -0.38 -0.55 8.25 7.62 2dk8A15 ILE 51 HA -0.19 -0.03 0.37 -0.75 4.18 3.57 2dk8A15 ILE 51 HB -0.18 0.10 0.29 -0.04 1.89 2.06 2dk8A15 ILE 51 HG12 -0.49 -0.06 -0.02 -0.04 1.49 0.88 2dk8A15 ILE 51 HG13 -0.19 0.01 0.05 -0.04 1.21 1.04 2dk8A15 ILE 51 HG23 -0.44 -0.03 -0.14 -0.04 0.93 0.29 2dk8A15 ILE 51 HD13 -0.17 -0.05 -0.14 -0.04 0.88 0.47 2dk8A15 ASN 52 H -0.09 0.95 0.13 -0.55 8.53 8.96 2dk8A15 ASN 52 HA -0.07 -0.04 0.32 -0.75 4.76 4.23 2dk8A15 ASN 52 HB2 -0.05 0.06 0.04 -0.04 2.88 2.89 2dk8A15 ASN 52 HB3 -0.04 0.00 0.01 -0.04 2.79 2.73 2dk8A15 ASN 52 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 2dk8A15 ASN 52 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2dk8A15 ARG 53 H -0.05 0.95 -0.12 -0.55 8.46 8.68 2dk8A15 ARG 53 HA -0.03 -0.04 0.35 -0.75 4.34 3.86 2dk8A15 ARG 53 HB2 -0.04 0.15 0.08 -0.04 1.90 2.05 2dk8A15 ARG 53 HB3 -0.03 -0.01 -0.00 -0.04 1.80 1.71 2dk8A15 ARG 53 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 2dk8A15 ARG 53 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2dk8A15 ARG 53 HD2 -0.03 0.12 -0.14 -0.04 3.22 3.14 2dk8A15 ARG 53 HD3 -0.02 -0.08 -0.08 -0.04 3.22 3.00 2dk8A15 LEU 54 H -0.06 0.78 0.03 -0.55 8.37 8.58 2dk8A15 LEU 54 HA -0.04 -0.08 0.39 -0.75 4.35 3.87 2dk8A15 LEU 54 HB2 -0.09 0.13 0.15 -0.04 1.64 1.79 2dk8A15 LEU 54 HB3 -0.05 -0.10 -0.08 -0.04 1.64 1.38 2dk8A15 LEU 54 HG -0.05 0.21 0.11 -0.04 1.64 1.87 2dk8A15 LEU 54 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 2dk8A15 LEU 54 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 2dk8A15 LEU 55 H -0.07 0.91 -0.05 -0.55 8.37 8.60 2dk8A15 LEU 55 HA -0.03 0.08 0.35 -0.75 4.35 3.99 2dk8A15 LEU 55 HB2 -0.05 0.14 0.18 -0.04 1.64 1.88 2dk8A15 LEU 55 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.53 2dk8A15 LEU 55 HG -0.14 0.19 -0.17 -0.04 1.64 1.48 2dk8A15 LEU 55 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 2dk8A15 LEU 55 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 2dk8A15 SER 56 H -0.03 0.66 -0.10 -0.55 8.46 8.45 2dk8A15 SER 56 HA -0.01 0.03 0.53 -0.75 4.49 4.28 2dk8A15 SER 56 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 2dk8A15 SER 56 HB3 -0.02 -0.01 0.19 -0.04 3.93 4.05 2dk8A15 MET 57 H -0.02 0.94 0.25 -0.55 8.47 9.10 2dk8A15 MET 57 HA -0.01 -0.06 0.34 -0.75 4.52 4.03 2dk8A15 MET 57 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 2dk8A15 MET 57 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.93 2dk8A15 MET 57 HG2 -0.01 -0.04 0.09 -0.04 2.63 2.62 2dk8A15 MET 57 HG3 -0.02 -0.06 -0.31 -0.04 2.56 2.13 2dk8A15 MET 57 HE3 -0.01 -0.03 -0.07 -0.04 2.10 1.95 2dk8A15 GLY 58 H -0.02 0.47 -0.70 -0.55 8.43 7.64 2dk8A15 GLY 58 HA2 -0.01 0.12 0.31 -0.51 4.01 3.92 2dk8A15 GLY 58 HA3 -0.01 0.06 0.70 -0.51 4.01 4.25 2dk8A15 GLN 59 H -0.02 0.24 0.04 -0.55 8.47 8.19 2dk8A15 GLN 59 HA -0.02 0.22 0.79 -0.75 4.36 4.60 2dk8A15 GLN 59 HB2 -0.03 -0.06 -0.01 -0.04 2.15 2.02 2dk8A15 GLN 59 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.97 2dk8A15 GLN 59 HG2 -0.01 0.10 -0.40 -0.04 2.40 2.05 2dk8A15 GLN 59 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.18 2dk8A15 GLN 59 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.82 2dk8A15 GLN 59 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.59 2dk8A15 LEU 60 H -0.03 0.30 -0.09 -0.55 8.37 8.01 2dk8A15 LEU 60 HA -0.02 0.25 0.93 -0.75 4.35 4.75 2dk8A15 LEU 60 HB2 -0.05 -0.01 -0.20 -0.04 1.64 1.34 2dk8A15 LEU 60 HB3 -0.06 -0.10 -0.26 -0.04 1.64 1.19 2dk8A15 LEU 60 HG -0.01 -0.01 -0.35 -0.04 1.64 1.23 2dk8A15 LEU 60 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 2dk8A15 LEU 60 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.52 2dk8A15 ASP 61 H 0.03 0.79 0.21 -0.55 8.40 8.87 2dk8A15 ASP 61 HA 0.02 0.20 1.02 -0.75 4.63 5.12 2dk8A15 ASP 61 HB2 0.02 0.08 -0.40 -0.04 2.71 2.38 2dk8A15 ASP 61 HB3 0.04 -0.03 -0.18 -0.04 2.70 2.49 2dk8A15 LEU 62 H 0.05 0.18 0.15 -0.55 8.37 8.21 2dk8A15 LEU 62 HA 0.24 0.28 0.91 -0.75 4.35 5.02 2dk8A15 LEU 62 HB2 0.08 0.00 0.09 -0.04 1.64 1.77 2dk8A15 LEU 62 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 2dk8A15 LEU 62 HG 0.38 -0.01 -0.04 -0.04 1.64 1.93 2dk8A15 LEU 62 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 2dk8A15 LEU 62 HD23 0.14 0.03 -0.07 -0.04 0.89 0.95 2dk8A15 LEU 63 H 0.02 0.94 0.35 -0.55 8.37 9.13 2dk8A15 LEU 63 HA 0.01 0.15 0.94 -0.75 4.35 4.70 2dk8A15 LEU 63 HB2 0.01 0.05 -0.12 -0.04 1.64 1.53 2dk8A15 LEU 63 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 2dk8A15 LEU 63 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 2dk8A15 LEU 63 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2dk8A15 LEU 63 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2dk8A15 ARG 64 H -0.00 0.20 0.06 -0.55 8.46 8.17 2dk8A15 ARG 64 HA -0.04 0.01 0.62 -0.75 4.34 4.18 2dk8A15 ARG 64 HB2 -0.00 0.01 0.18 -0.04 1.90 2.04 2dk8A15 ARG 64 HB3 -0.01 0.02 -0.00 -0.04 1.80 1.77 2dk8A15 ARG 64 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 2dk8A15 ARG 64 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2dk8A15 ARG 64 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2dk8A15 ARG 64 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2dk8A15 SER 65 H -0.06 0.36 0.31 -0.55 8.46 8.52 2dk8A15 SER 65 HA -0.03 0.12 0.81 -0.75 4.49 4.64 2dk8A15 SER 65 HB2 -0.05 0.03 -0.17 -0.04 3.95 3.72 2dk8A15 SER 65 HB3 -0.05 0.13 -0.02 -0.04 3.93 3.95 2dk8A15 ASN 66 H -0.03 0.06 0.10 -0.55 8.53 8.11 2dk8A15 ASN 66 HA -0.03 -0.04 0.32 -0.75 4.76 4.26 2dk8A15 ASN 66 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 2dk8A15 ASN 66 HB3 -0.03 0.04 -0.04 -0.04 2.79 2.72 2dk8A15 ASN 66 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2dk8A15 ASN 66 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 2dk8A15 THR 67 H -0.03 -0.02 0.16 -0.55 8.28 7.85 2dk8A15 THR 67 HA -0.03 -0.13 0.45 -0.75 4.39 3.93 2dk8A15 THR 67 HB -0.04 0.24 -0.19 -0.04 4.32 4.29 2dk8A15 THR 67 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 2dk8A15 GLY 68 H -0.03 -0.04 0.12 -0.55 8.43 7.94 2dk8A15 GLY 68 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.77 2dk8A15 GLY 68 HA3 -0.06 -0.04 0.38 -0.51 4.01 3.78 2dk8A15 LEU 69 H -0.09 -0.03 0.20 -0.55 8.37 7.90 2dk8A15 LEU 69 HA -0.12 0.17 0.89 -0.75 4.35 4.54 2dk8A15 LEU 69 HB2 -0.10 0.02 -0.03 -0.04 1.64 1.49 2dk8A15 LEU 69 HB3 -0.03 0.00 0.01 -0.04 1.64 1.58 2dk8A15 LEU 69 HG 0.02 -0.09 0.09 -0.04 1.64 1.62 2dk8A15 LEU 69 HD13 0.10 0.01 -0.03 -0.04 0.93 0.98 2dk8A15 LEU 69 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 2dk8A15 LEU 70 H -0.22 0.49 0.29 -0.55 8.37 8.39 2dk8A15 LEU 70 HA -0.53 0.22 0.96 -0.75 4.35 4.24 2dk8A15 LEU 70 HB2 -0.16 0.03 -0.12 -0.04 1.64 1.35 2dk8A15 LEU 70 HB3 -0.12 0.18 0.14 -0.04 1.64 1.81 2dk8A15 LEU 70 HG -0.10 -0.25 -0.06 -0.04 1.64 1.19 2dk8A15 LEU 70 HD13 -0.01 0.07 -0.31 -0.04 0.93 0.64 2dk8A15 LEU 70 HD23 -0.00 0.04 -0.19 -0.04 0.89 0.70 2dk8A15 TYR 71 H -0.21 0.27 0.32 -0.55 8.29 8.13 2dk8A15 TYR 71 HA -0.02 0.39 1.10 -0.75 4.56 5.28 2dk8A15 TYR 71 HB2 -0.05 -0.07 0.19 -0.04 3.06 3.09 2dk8A15 TYR 71 HB3 -0.03 0.02 -0.00 -0.04 2.98 2.92 2dk8A15 TYR 71 HD2 -0.04 0.05 -0.14 -0.04 7.15 6.98 2dk8A15 TYR 71 HE2 -0.03 -0.07 -0.11 -0.04 6.85 6.60 2dk8A15 ARG 72 H 0.09 0.70 0.30 -0.55 8.46 9.00 2dk8A15 ARG 72 HA 0.07 0.20 1.01 -0.75 4.34 4.86 2dk8A15 ARG 72 HB2 0.06 0.09 -0.31 -0.04 1.90 1.70 2dk8A15 ARG 72 HB3 0.06 0.05 -0.25 -0.04 1.80 1.62 2dk8A15 ARG 72 HG2 0.04 -0.16 -0.32 -0.04 1.67 1.19 2dk8A15 ARG 72 HG3 0.03 0.25 -0.22 -0.04 1.67 1.68 2dk8A15 ARG 72 HD2 0.06 0.15 -0.03 -0.04 3.22 3.36 2dk8A15 ARG 72 HD3 0.04 -0.09 -0.10 -0.04 3.22 3.03 2dk8A15 ILE 73 H 0.02 0.33 0.13 -0.55 8.25 8.19 2dk8A15 ILE 73 HA -0.07 0.05 0.55 -0.75 4.18 3.95 2dk8A15 ILE 73 HB -0.04 0.15 0.08 -0.04 1.89 2.04 2dk8A15 ILE 73 HG12 -0.28 -0.12 -0.32 -0.04 1.49 0.73 2dk8A15 ILE 73 HG13 -0.76 -0.03 -0.15 -0.04 1.21 0.23 2dk8A15 ILE 73 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 2dk8A15 ILE 73 HD13 -0.27 0.00 0.06 -0.04 0.88 0.63 2dk8A15 LYS 74 H -0.03 0.25 0.03 -0.55 8.42 8.11 2dk8A15 LYS 74 HA 0.01 0.00 0.28 -0.75 4.32 3.86 2dk8A15 LYS 74 HB2 -0.01 -0.11 -0.58 -0.04 1.87 1.14 2dk8A15 LYS 74 HB3 -0.01 0.07 -0.10 -0.04 1.79 1.71 2dk8A15 LYS 74 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 2dk8A15 LYS 74 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.34 2dk8A15 LYS 74 HD2 0.00 0.07 -0.10 -0.04 1.69 1.62 2dk8A15 LYS 74 HD3 -0.01 -0.08 -0.41 -0.04 1.68 1.15 2dk8A15 LYS 74 HE2 -0.00 0.02 0.10 -0.04 2.99 3.07 2dk8A15 LYS 74 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 2dk8A15 ASP 75 H 0.01 0.29 0.23 -0.55 8.40 8.38 2dk8A15 ASP 75 HA 0.01 0.06 0.50 -0.75 4.63 4.45 2dk8A15 ASP 75 HB2 0.02 0.16 -0.32 -0.04 2.71 2.52 2dk8A15 ASP 75 HB3 0.02 0.06 -0.12 -0.04 2.70 2.61 2dk8A15 SER 76 H 0.01 0.01 0.14 -0.55 8.46 8.08 2dk8A15 SER 76 HA 0.01 0.24 1.00 -0.75 4.49 4.99 2dk8A15 SER 76 HB2 0.01 0.03 -0.08 -0.04 3.95 3.87 2dk8A15 SER 76 HB3 0.01 -0.11 0.14 -0.04 3.93 3.92 2dk8A15 GLY 77 H 0.01 0.00 0.16 -0.55 8.43 8.05 2dk8A15 GLY 77 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 2dk8A15 GLY 77 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 2dk8A15 PRO 78 HA 0.01 0.18 0.52 -0.51 4.44 4.65 2dk8A15 PRO 78 HB2 0.01 -0.00 0.19 -0.04 2.28 2.43 2dk8A15 PRO 78 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2dk8A15 PRO 78 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 2dk8A15 PRO 78 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2dk8A15 PRO 78 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 2dk8A15 PRO 78 HD3 0.01 0.11 0.20 -0.04 3.65 3.92 2dk8A15 SER 79 H 0.01 0.56 0.16 -0.55 8.46 8.65 2dk8A15 SER 79 HA 0.01 0.17 0.93 -0.75 4.49 4.85 2dk8A15 SER 79 HB2 0.01 0.05 -0.05 -0.04 3.95 3.93 2dk8A15 SER 79 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 2dk8A15 SER 80 H 0.00 0.18 0.07 -0.55 8.46 8.17 2dk8A15 SER 80 HA 0.01 0.20 0.87 -0.75 4.49 4.81 2dk8A15 SER 80 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 2dk8A15 SER 80 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2dk8A15 GLY 81 H -0.02 0.29 0.01 -0.55 8.43 8.17 2dk8A15 GLY 81 HA2 -0.03 0.12 0.20 -0.51 4.01 3.79 2dk8A15 GLY 81 HA3 -0.06 0.05 0.17 -0.51 4.01 3.66