============================================================================= 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 -14.875 -6.291 -6.426 -99.200 -91.000 PHE 26 1.000 -8.710 0.454 -12.505 -99.200 -91.000 HIS 28 0.900 -9.813 -5.405 -18.624 -99.200 -91.000 HIS 41 0.900 -2.704 8.682 0.898 -99.200 -91.000 TYR 71 0.840 0.170 -5.519 -8.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk8A12 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2dk8A12 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.62 2dk8A12 SER 2 H -0.00 0.10 0.11 -0.55 8.46 8.12 2dk8A12 SER 2 HA -0.00 0.24 0.95 -0.75 4.49 4.93 2dk8A12 SER 2 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 2dk8A12 SER 2 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.82 2dk8A12 SER 3 H -0.00 0.31 0.16 -0.55 8.46 8.38 2dk8A12 SER 3 HA -0.00 0.07 0.65 -0.75 4.49 4.45 2dk8A12 SER 3 HB2 -0.00 0.10 -0.10 -0.04 3.95 3.90 2dk8A12 SER 3 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2dk8A12 GLY 4 H -0.00 0.08 0.04 -0.55 8.43 8.00 2dk8A12 GLY 4 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2dk8A12 GLY 4 HA3 -0.00 0.26 0.93 -0.51 4.01 4.68 2dk8A12 SER 5 H -0.00 0.16 0.07 -0.55 8.46 8.15 2dk8A12 SER 5 HA -0.01 0.16 0.84 -0.75 4.49 4.73 2dk8A12 SER 5 HB2 -0.00 0.03 0.22 -0.04 3.95 4.15 2dk8A12 SER 5 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2dk8A12 SER 6 H -0.00 0.35 -0.17 -0.55 8.46 8.10 2dk8A12 SER 6 HA -0.00 -0.04 0.39 -0.75 4.49 4.08 2dk8A12 SER 6 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 2dk8A12 SER 6 HB3 -0.00 0.14 -0.23 -0.04 3.93 3.80 2dk8A12 GLY 7 H -0.00 0.05 0.03 -0.55 8.43 7.97 2dk8A12 GLY 7 HA2 0.00 0.15 0.61 -0.51 4.01 4.26 2dk8A12 GLY 7 HA3 0.00 -0.06 0.37 -0.51 4.01 3.81 2dk8A12 PRO 8 HA 0.01 0.18 0.56 -0.51 4.44 4.68 2dk8A12 PRO 8 HB2 0.02 0.07 0.08 -0.04 2.28 2.42 2dk8A12 PRO 8 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2dk8A12 PRO 8 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2dk8A12 PRO 8 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 2dk8A12 PRO 8 HD2 0.02 0.02 0.17 -0.04 3.68 3.84 2dk8A12 PRO 8 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 2dk8A12 ASP 9 H 0.03 0.14 -0.07 -0.55 8.40 7.95 2dk8A12 ASP 9 HA 0.01 0.08 0.42 -0.75 4.63 4.40 2dk8A12 ASP 9 HB2 0.01 0.13 -0.26 -0.04 2.71 2.55 2dk8A12 ASP 9 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2dk8A12 ALA 10 H 0.01 0.18 -0.12 -0.55 8.40 7.93 2dk8A12 ALA 10 HA 0.03 0.11 0.63 -0.75 4.34 4.36 2dk8A12 ALA 10 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 2dk8A12 ASP 11 H 0.01 0.15 0.06 -0.55 8.40 8.07 2dk8A12 ASP 11 HA 0.00 0.10 0.33 -0.75 4.63 4.31 2dk8A12 ASP 11 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 2dk8A12 ASP 11 HB3 0.01 -0.23 -0.09 -0.04 2.70 2.35 2dk8A12 PRO 12 HA -0.01 0.18 0.61 -0.51 4.44 4.71 2dk8A12 PRO 12 HB2 -0.01 0.07 0.04 -0.04 2.28 2.33 2dk8A12 PRO 12 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2dk8A12 PRO 12 HG2 -0.00 0.03 0.15 -0.04 2.03 2.17 2dk8A12 PRO 12 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 2dk8A12 PRO 12 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 2dk8A12 PRO 12 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 2dk8A12 VAL 13 H -0.00 0.19 0.08 -0.55 8.24 7.96 2dk8A12 VAL 13 HA -0.00 0.09 0.33 -0.75 4.13 3.79 2dk8A12 VAL 13 HB -0.00 0.06 0.12 -0.04 2.12 2.26 2dk8A12 VAL 13 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 2dk8A12 VAL 13 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 2dk8A12 GLU 14 H 0.01 0.02 -0.45 -0.55 8.60 7.63 2dk8A12 GLU 14 HA 0.01 0.06 0.28 -0.75 4.29 3.89 2dk8A12 GLU 14 HB2 0.01 -0.06 -0.07 -0.04 2.09 1.93 2dk8A12 GLU 14 HB3 0.02 0.09 -0.11 -0.04 1.99 1.95 2dk8A12 GLU 14 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2dk8A12 GLU 14 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 2dk8A12 ILE 15 H 0.00 0.33 -0.21 -0.55 8.25 7.83 2dk8A12 ILE 15 HA 0.00 0.00 0.34 -0.75 4.18 3.77 2dk8A12 ILE 15 HB -0.01 0.06 0.25 -0.04 1.89 2.14 2dk8A12 ILE 15 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.39 2dk8A12 ILE 15 HG13 0.01 0.08 0.07 -0.04 1.21 1.32 2dk8A12 ILE 15 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 2dk8A12 ILE 15 HD13 -0.01 -0.05 0.03 -0.04 0.88 0.81 2dk8A12 GLU 16 H -0.01 0.62 -0.15 -0.55 8.60 8.51 2dk8A12 GLU 16 HA -0.03 -0.02 0.35 -0.75 4.29 3.84 2dk8A12 GLU 16 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 2dk8A12 GLU 16 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 2dk8A12 GLU 16 HG2 -0.03 -0.09 0.07 -0.04 2.34 2.25 2dk8A12 GLU 16 HG3 -0.02 0.14 -0.15 -0.04 2.34 2.27 2dk8A12 ASN 17 H 0.00 0.89 0.10 -0.55 8.53 8.98 2dk8A12 ASN 17 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 2dk8A12 ASN 17 HB2 0.01 0.12 0.17 -0.04 2.88 3.14 2dk8A12 ASN 17 HB3 0.02 -0.02 -0.07 -0.04 2.79 2.68 2dk8A12 ASN 17 HD21 0.01 0.05 -0.25 -0.04 7.03 6.79 2dk8A12 ASN 17 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.62 2dk8A12 ARG 18 H 0.01 0.57 -0.48 -0.55 8.46 8.01 2dk8A12 ARG 18 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 2dk8A12 ARG 18 HB2 0.02 0.14 0.18 -0.04 1.90 2.20 2dk8A12 ARG 18 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2dk8A12 ARG 18 HG2 0.04 -0.04 0.01 -0.04 1.67 1.63 2dk8A12 ARG 18 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.63 2dk8A12 ARG 18 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 2dk8A12 ARG 18 HD3 0.05 -0.04 0.02 -0.04 3.22 3.22 2dk8A12 ILE 19 H -0.00 0.49 0.08 -0.55 8.25 8.26 2dk8A12 ILE 19 HA 0.01 -0.04 0.37 -0.75 4.18 3.77 2dk8A12 ILE 19 HB -0.03 0.15 0.15 -0.04 1.89 2.13 2dk8A12 ILE 19 HG12 -0.05 -0.05 -0.03 -0.04 1.49 1.32 2dk8A12 ILE 19 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2dk8A12 ILE 19 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 2dk8A12 ILE 19 HD13 -0.05 0.06 -0.15 -0.04 0.88 0.70 2dk8A12 ILE 20 H 0.01 0.51 -0.33 -0.55 8.25 7.88 2dk8A12 ILE 20 HA -0.05 0.02 0.32 -0.75 4.18 3.72 2dk8A12 ILE 20 HB 0.03 0.22 0.17 -0.04 1.89 2.27 2dk8A12 ILE 20 HG12 -0.00 0.08 -0.28 -0.04 1.49 1.25 2dk8A12 ILE 20 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.05 2dk8A12 ILE 20 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2dk8A12 ILE 20 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 2dk8A12 GLU 21 H 0.06 0.59 -0.01 -0.55 8.60 8.70 2dk8A12 GLU 21 HA 0.15 0.00 0.35 -0.75 4.29 4.03 2dk8A12 GLU 21 HB2 0.06 0.15 0.21 -0.04 2.09 2.47 2dk8A12 GLU 21 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.97 2dk8A12 GLU 21 HG2 0.08 -0.02 0.05 -0.04 2.34 2.40 2dk8A12 GLU 21 HG3 0.05 0.00 0.02 -0.04 2.34 2.38 2dk8A12 LEU 22 H 0.08 0.44 -0.40 -0.55 8.37 7.95 2dk8A12 LEU 22 HA 0.24 0.02 0.54 -0.75 4.35 4.40 2dk8A12 LEU 22 HB2 0.07 0.10 0.16 -0.04 1.64 1.94 2dk8A12 LEU 22 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 2dk8A12 LEU 22 HG 0.18 0.00 -0.03 -0.04 1.64 1.76 2dk8A12 LEU 22 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 2dk8A12 LEU 22 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2dk8A12 CYS 23 H 0.06 1.02 0.16 -0.55 8.50 9.20 2dk8A12 CYS 23 HA 0.09 -0.00 0.30 -0.75 4.58 4.22 2dk8A12 CYS 23 HB2 -0.09 0.09 0.03 -0.04 2.97 2.95 2dk8A12 CYS 23 HB3 -0.04 -0.10 -0.24 -0.04 2.97 2.55 2dk8A12 HIS 24 H 0.12 0.32 -0.87 -0.55 8.41 7.43 2dk8A12 HIS 24 HA 0.02 0.04 0.48 -0.75 4.63 4.42 2dk8A12 HIS 24 HB2 0.03 0.11 0.09 -0.04 3.26 3.45 2dk8A12 HIS 24 HB3 0.00 -0.06 -0.05 -0.04 3.20 3.05 2dk8A12 HIS 24 HD2 0.01 -0.06 -0.15 -0.04 6.97 6.73 2dk8A12 HIS 24 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 2dk8A12 GLN 25 H 0.16 0.34 0.06 -0.55 8.47 8.48 2dk8A12 GLN 25 HA -0.09 -0.03 0.43 -0.75 4.36 3.92 2dk8A12 GLN 25 HB2 0.14 0.04 0.31 -0.04 2.15 2.60 2dk8A12 GLN 25 HB3 -0.50 -0.10 0.02 -0.04 2.02 1.40 2dk8A12 GLN 25 HG2 0.01 0.08 0.09 -0.04 2.40 2.54 2dk8A12 GLN 25 HG3 -0.02 -0.08 0.04 -0.04 2.39 2.29 2dk8A12 GLN 25 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.91 2dk8A12 GLN 25 HE22 -0.07 -0.05 0.03 -0.04 7.69 7.56 2dk8A12 PHE 26 H 0.30 0.62 -0.31 -0.55 8.34 8.39 2dk8A12 PHE 26 HA -0.04 0.17 0.99 -0.75 4.62 4.99 2dk8A12 PHE 26 HB2 0.02 -0.00 0.01 -0.04 3.15 3.13 2dk8A12 PHE 26 HB3 0.02 -0.04 0.09 -0.04 3.06 3.09 2dk8A12 PHE 26 HD2 0.03 0.14 0.00 -0.04 7.28 7.42 2dk8A12 PHE 26 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2dk8A12 PHE 26 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.25 2dk8A12 PRO 27 HA -0.01 0.20 0.55 -0.51 4.44 4.67 2dk8A12 PRO 27 HB2 -0.16 -0.02 0.03 -0.04 2.28 2.09 2dk8A12 PRO 27 HB3 -0.07 0.06 0.10 -0.04 2.02 2.07 2dk8A12 PRO 27 HG2 -0.50 -0.04 0.06 -0.04 2.03 1.51 2dk8A12 PRO 27 HG3 -0.16 0.06 0.07 -0.04 2.03 1.95 2dk8A12 PRO 27 HD2 -0.28 -0.03 0.26 -0.04 3.68 3.59 2dk8A12 PRO 27 HD3 -0.15 0.43 0.08 -0.04 3.65 3.96 2dk8A12 HIS 28 H -0.08 0.04 -0.21 -0.55 8.41 7.61 2dk8A12 HIS 28 HA 0.04 0.16 0.66 -0.75 4.63 4.73 2dk8A12 HIS 28 HB2 0.09 0.02 0.05 -0.04 3.26 3.38 2dk8A12 HIS 28 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 2dk8A12 HIS 28 HD2 0.03 0.06 -0.09 -0.04 6.97 6.92 2dk8A12 HIS 28 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2dk8A12 GLY 29 H 0.18 0.04 -0.12 -0.55 8.43 7.99 2dk8A12 GLY 29 HA2 0.06 0.18 0.21 -0.51 4.01 3.95 2dk8A12 GLY 29 HA3 0.03 0.08 0.54 -0.51 4.01 4.14 2dk8A12 ILE 30 H -0.06 0.39 0.41 -0.55 8.25 8.44 2dk8A12 ILE 30 HA -0.29 0.17 0.91 -0.75 4.18 4.21 2dk8A12 ILE 30 HB -0.30 -0.13 0.12 -0.04 1.89 1.55 2dk8A12 ILE 30 HG12 0.06 0.34 0.11 -0.04 1.49 1.96 2dk8A12 ILE 30 HG13 0.12 -0.10 -0.22 -0.04 1.21 0.97 2dk8A12 ILE 30 HG23 -0.49 0.07 -0.21 -0.04 0.93 0.26 2dk8A12 ILE 30 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2dk8A12 THR 31 H -0.19 0.13 0.23 -0.55 8.28 7.89 2dk8A12 THR 31 HA -0.29 0.36 1.05 -0.75 4.39 4.76 2dk8A12 THR 31 HB -0.11 0.03 0.12 -0.04 4.32 4.32 2dk8A12 THR 31 HG23 -0.13 0.03 -0.23 -0.04 1.22 0.85 2dk8A12 ASP 32 H -0.06 0.31 0.18 -0.55 8.40 8.28 2dk8A12 ASP 32 HA 0.11 0.08 0.27 -0.75 4.63 4.33 2dk8A12 ASP 32 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 2dk8A12 ASP 32 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 2dk8A12 GLN 33 H -0.03 0.07 -0.36 -0.55 8.47 7.60 2dk8A12 GLN 33 HA -0.01 0.10 0.34 -0.75 4.36 4.03 2dk8A12 GLN 33 HB2 -0.03 0.02 0.08 -0.04 2.15 2.19 2dk8A12 GLN 33 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 2dk8A12 GLN 33 HG2 -0.01 0.01 -0.09 -0.04 2.40 2.26 2dk8A12 GLN 33 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 2dk8A12 GLN 33 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2dk8A12 GLN 33 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2dk8A12 VAL 34 H -0.07 0.08 -0.06 -0.55 8.24 7.64 2dk8A12 VAL 34 HA -0.05 0.06 0.37 -0.75 4.13 3.75 2dk8A12 VAL 34 HB -0.17 0.04 0.26 -0.04 2.12 2.22 2dk8A12 VAL 34 HG13 -0.28 0.02 -0.08 -0.04 0.97 0.60 2dk8A12 VAL 34 HG23 -0.19 -0.02 0.12 -0.04 0.95 0.81 2dk8A12 ILE 35 H -0.04 0.29 -0.10 -0.55 8.25 7.85 2dk8A12 ILE 35 HA -0.02 0.01 0.29 -0.75 4.18 3.71 2dk8A12 ILE 35 HB 0.01 0.10 -0.00 -0.04 1.89 1.96 2dk8A12 ILE 35 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 2dk8A12 ILE 35 HG13 -0.02 -0.06 -0.01 -0.04 1.21 1.08 2dk8A12 ILE 35 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2dk8A12 ILE 35 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.73 2dk8A12 GLN 36 H -0.02 0.33 -0.84 -0.55 8.47 7.40 2dk8A12 GLN 36 HA -0.02 0.03 0.30 -0.75 4.36 3.91 2dk8A12 GLN 36 HB2 -0.01 0.07 0.20 -0.04 2.15 2.38 2dk8A12 GLN 36 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 2dk8A12 GLN 36 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 2dk8A12 GLN 36 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2dk8A12 GLN 36 HE21 -0.00 0.07 -0.16 -0.04 6.97 6.84 2dk8A12 GLN 36 HE22 -0.00 -0.06 -0.08 -0.04 7.69 7.50 2dk8A12 ASN 37 H -0.00 0.57 0.22 -0.55 8.53 8.76 2dk8A12 ASN 37 HA 0.02 0.01 0.43 -0.75 4.76 4.47 2dk8A12 ASN 37 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 2dk8A12 ASN 37 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.72 2dk8A12 ASN 37 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 2dk8A12 ASN 37 HD22 0.01 -0.03 0.00 -0.04 7.74 7.69 2dk8A12 GLU 38 H 0.01 0.32 -0.57 -0.55 8.60 7.81 2dk8A12 GLU 38 HA 0.05 0.10 0.68 -0.75 4.29 4.36 2dk8A12 GLU 38 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2dk8A12 GLU 38 HB3 0.04 -0.05 -0.04 -0.04 1.99 1.91 2dk8A12 GLU 38 HG2 0.02 0.10 -0.23 -0.04 2.34 2.18 2dk8A12 GLU 38 HG3 0.05 -0.07 -0.16 -0.04 2.34 2.11 2dk8A12 MET 39 H -0.02 0.82 -0.03 -0.55 8.47 8.69 2dk8A12 MET 39 HA 0.02 0.13 0.79 -0.75 4.52 4.70 2dk8A12 MET 39 HB2 -0.17 -0.01 0.24 -0.04 2.15 2.17 2dk8A12 MET 39 HB3 -0.45 -0.12 0.15 -0.04 2.03 1.57 2dk8A12 MET 39 HG2 0.04 0.29 -0.60 -0.04 2.63 2.32 2dk8A12 MET 39 HG3 -0.02 -0.00 -0.22 -0.04 2.56 2.28 2dk8A12 MET 39 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 2dk8A12 PRO 40 HA -0.03 0.07 0.60 -0.51 4.44 4.57 2dk8A12 PRO 40 HB2 0.03 -0.07 0.08 -0.04 2.28 2.28 2dk8A12 PRO 40 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 2dk8A12 PRO 40 HG2 0.07 -0.07 -0.01 -0.04 2.03 1.99 2dk8A12 PRO 40 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 2dk8A12 PRO 40 HD2 0.19 0.00 -0.00 -0.04 3.68 3.83 2dk8A12 PRO 40 HD3 0.05 0.14 -0.48 -0.04 3.65 3.33 2dk8A12 HIS 41 H -0.16 0.00 -0.56 -0.55 8.41 7.15 2dk8A12 HIS 41 HA 0.00 0.18 0.69 -0.75 4.63 4.75 2dk8A12 HIS 41 HB2 0.00 -0.03 0.05 -0.04 3.26 3.24 2dk8A12 HIS 41 HB3 0.00 0.03 0.00 -0.04 3.20 3.19 2dk8A12 HIS 41 HD2 0.00 -0.06 -0.16 -0.04 6.97 6.71 2dk8A12 HIS 41 HE1 0.01 0.13 0.08 -0.04 7.75 7.93 2dk8A12 ILE 42 H -0.44 0.26 -0.20 -0.55 8.25 7.32 2dk8A12 ILE 42 HA -0.11 -0.05 0.45 -0.75 4.18 3.72 2dk8A12 ILE 42 HB -0.17 0.21 0.08 -0.04 1.89 1.98 2dk8A12 ILE 42 HG12 -0.83 -0.12 0.04 -0.04 1.49 0.53 2dk8A12 ILE 42 HG13 -0.26 0.08 0.07 -0.04 1.21 1.06 2dk8A12 ILE 42 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2dk8A12 ILE 42 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.73 2dk8A12 GLU 43 H -0.03 0.01 0.19 -0.55 8.60 8.22 2dk8A12 GLU 43 HA -0.01 0.27 0.47 -0.75 4.29 4.25 2dk8A12 GLU 43 HB2 -0.01 -0.05 0.21 -0.04 2.09 2.20 2dk8A12 GLU 43 HB3 -0.01 -0.21 0.10 -0.04 1.99 1.82 2dk8A12 GLU 43 HG2 0.00 0.15 0.09 -0.04 2.34 2.54 2dk8A12 GLU 43 HG3 0.00 0.02 0.13 -0.04 2.34 2.45 2dk8A12 ALA 44 H -0.01 0.23 0.18 -0.55 8.40 8.25 2dk8A12 ALA 44 HA -0.02 0.17 0.38 -0.75 4.34 4.12 2dk8A12 ALA 44 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2dk8A12 GLN 45 H -0.01 0.09 -0.16 -0.55 8.47 7.84 2dk8A12 GLN 45 HA -0.02 0.17 0.52 -0.75 4.36 4.27 2dk8A12 GLN 45 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 2dk8A12 GLN 45 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.89 2dk8A12 GLN 45 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 2dk8A12 GLN 45 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.29 2dk8A12 GLN 45 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2dk8A12 GLN 45 HE22 -0.00 0.07 -0.09 -0.04 7.69 7.62 2dk8A12 GLN 46 H -0.02 0.02 -0.20 -0.55 8.47 7.73 2dk8A12 GLN 46 HA -0.02 0.05 0.36 -0.75 4.36 3.99 2dk8A12 GLN 46 HB2 -0.03 -0.07 0.16 -0.04 2.15 2.17 2dk8A12 GLN 46 HB3 -0.03 0.10 0.04 -0.04 2.02 2.09 2dk8A12 GLN 46 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 2dk8A12 GLN 46 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.43 2dk8A12 GLN 46 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 2dk8A12 GLN 46 HE22 -0.01 0.09 -0.02 -0.04 7.69 7.72 2dk8A12 ARG 47 H -0.04 0.66 -0.41 -0.55 8.46 8.12 2dk8A12 ARG 47 HA -0.06 0.05 0.37 -0.75 4.34 3.95 2dk8A12 ARG 47 HB2 -0.04 0.19 0.02 -0.04 1.90 2.03 2dk8A12 ARG 47 HB3 -0.04 -0.03 -0.14 -0.04 1.80 1.56 2dk8A12 ARG 47 HG2 -0.06 -0.06 -0.02 -0.04 1.67 1.48 2dk8A12 ARG 47 HG3 -0.07 0.03 -0.13 -0.04 1.67 1.45 2dk8A12 ARG 47 HD2 -0.02 -0.08 -0.11 -0.04 3.22 2.97 2dk8A12 ARG 47 HD3 -0.04 0.00 -0.19 -0.04 3.22 2.95 2dk8A12 ALA 48 H -0.04 0.35 -0.24 -0.55 8.40 7.93 2dk8A12 ALA 48 HA -0.08 0.05 0.46 -0.75 4.34 4.01 2dk8A12 ALA 48 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 2dk8A12 VAL 49 H -0.04 0.98 -0.02 -0.55 8.24 8.60 2dk8A12 VAL 49 HA -0.04 0.00 0.33 -0.75 4.13 3.67 2dk8A12 VAL 49 HB -0.03 0.05 0.18 -0.04 2.12 2.28 2dk8A12 VAL 49 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2dk8A12 VAL 49 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.77 2dk8A12 ALA 50 H -0.05 0.50 -0.12 -0.55 8.40 8.18 2dk8A12 ALA 50 HA -0.04 -0.05 0.30 -0.75 4.34 3.79 2dk8A12 ALA 50 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.34 2dk8A12 ILE 51 H -0.10 0.37 -0.50 -0.55 8.25 7.47 2dk8A12 ILE 51 HA -0.18 -0.02 0.34 -0.75 4.18 3.56 2dk8A12 ILE 51 HB -0.18 0.09 0.25 -0.04 1.89 2.01 2dk8A12 ILE 51 HG12 -0.42 -0.07 -0.04 -0.04 1.49 0.92 2dk8A12 ILE 51 HG13 -0.17 0.02 0.04 -0.04 1.21 1.06 2dk8A12 ILE 51 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.24 2dk8A12 ILE 51 HD13 -0.18 -0.06 -0.13 -0.04 0.88 0.48 2dk8A12 ASN 52 H -0.10 1.05 0.14 -0.55 8.53 9.08 2dk8A12 ASN 52 HA -0.07 -0.03 0.33 -0.75 4.76 4.23 2dk8A12 ASN 52 HB2 -0.05 0.10 0.09 -0.04 2.88 2.97 2dk8A12 ASN 52 HB3 -0.04 -0.01 0.02 -0.04 2.79 2.71 2dk8A12 ASN 52 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.89 2dk8A12 ASN 52 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 2dk8A12 ARG 53 H -0.05 0.95 -0.11 -0.55 8.46 8.69 2dk8A12 ARG 53 HA -0.03 -0.03 0.35 -0.75 4.34 3.88 2dk8A12 ARG 53 HB2 -0.04 0.13 0.06 -0.04 1.90 2.01 2dk8A12 ARG 53 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 2dk8A12 ARG 53 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 2dk8A12 ARG 53 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2dk8A12 ARG 53 HD2 -0.03 0.12 -0.15 -0.04 3.22 3.11 2dk8A12 ARG 53 HD3 -0.02 -0.08 -0.08 -0.04 3.22 2.99 2dk8A12 LEU 54 H -0.06 0.83 0.01 -0.55 8.37 8.61 2dk8A12 LEU 54 HA -0.03 -0.07 0.40 -0.75 4.35 3.89 2dk8A12 LEU 54 HB2 -0.08 0.15 0.14 -0.04 1.64 1.81 2dk8A12 LEU 54 HB3 -0.05 -0.10 -0.04 -0.04 1.64 1.41 2dk8A12 LEU 54 HG -0.05 0.18 0.11 -0.04 1.64 1.84 2dk8A12 LEU 54 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 2dk8A12 LEU 54 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 2dk8A12 LEU 55 H -0.07 0.83 -0.11 -0.55 8.37 8.48 2dk8A12 LEU 55 HA -0.03 0.11 0.37 -0.75 4.35 4.05 2dk8A12 LEU 55 HB2 -0.05 0.13 0.19 -0.04 1.64 1.87 2dk8A12 LEU 55 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2dk8A12 LEU 55 HG -0.14 0.19 -0.14 -0.04 1.64 1.51 2dk8A12 LEU 55 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 2dk8A12 LEU 55 HD23 -0.02 -0.03 -0.19 -0.04 0.89 0.61 2dk8A12 SER 56 H -0.03 0.64 -0.10 -0.55 8.46 8.42 2dk8A12 SER 56 HA -0.01 0.04 0.53 -0.75 4.49 4.29 2dk8A12 SER 56 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2dk8A12 SER 56 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.00 2dk8A12 MET 57 H -0.02 0.90 0.24 -0.55 8.47 9.04 2dk8A12 MET 57 HA -0.01 -0.05 0.34 -0.75 4.52 4.04 2dk8A12 MET 57 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.14 2dk8A12 MET 57 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.95 2dk8A12 MET 57 HG2 -0.02 -0.03 0.09 -0.04 2.63 2.64 2dk8A12 MET 57 HG3 -0.02 -0.06 -0.31 -0.04 2.56 2.13 2dk8A12 MET 57 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.95 2dk8A12 GLY 58 H -0.02 0.42 -0.64 -0.55 8.43 7.65 2dk8A12 GLY 58 HA2 -0.01 0.12 0.27 -0.51 4.01 3.89 2dk8A12 GLY 58 HA3 -0.01 0.08 0.72 -0.51 4.01 4.29 2dk8A12 GLN 59 H -0.02 0.25 0.09 -0.55 8.47 8.25 2dk8A12 GLN 59 HA -0.02 0.21 0.79 -0.75 4.36 4.58 2dk8A12 GLN 59 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.03 2dk8A12 GLN 59 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2dk8A12 GLN 59 HG2 -0.01 0.09 -0.39 -0.04 2.40 2.05 2dk8A12 GLN 59 HG3 -0.01 -0.06 -0.10 -0.04 2.39 2.18 2dk8A12 GLN 59 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.82 2dk8A12 GLN 59 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.58 2dk8A12 LEU 60 H -0.03 0.31 -0.07 -0.55 8.37 8.04 2dk8A12 LEU 60 HA -0.02 0.27 0.93 -0.75 4.35 4.77 2dk8A12 LEU 60 HB2 -0.04 -0.03 -0.17 -0.04 1.64 1.35 2dk8A12 LEU 60 HB3 -0.05 -0.09 -0.25 -0.04 1.64 1.20 2dk8A12 LEU 60 HG -0.01 -0.00 -0.37 -0.04 1.64 1.23 2dk8A12 LEU 60 HD13 0.05 0.03 -0.07 -0.04 0.93 0.90 2dk8A12 LEU 60 HD23 -0.18 -0.03 -0.11 -0.04 0.89 0.53 2dk8A12 ASP 61 H 0.03 0.83 0.24 -0.55 8.40 8.95 2dk8A12 ASP 61 HA 0.02 0.19 0.99 -0.75 4.63 5.09 2dk8A12 ASP 61 HB2 0.02 0.09 -0.39 -0.04 2.71 2.39 2dk8A12 ASP 61 HB3 0.03 -0.01 -0.19 -0.04 2.70 2.49 2dk8A12 LEU 62 H 0.05 0.17 0.16 -0.55 8.37 8.20 2dk8A12 LEU 62 HA 0.22 0.27 0.87 -0.75 4.35 4.96 2dk8A12 LEU 62 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2dk8A12 LEU 62 HB3 0.07 -0.02 0.05 -0.04 1.64 1.69 2dk8A12 LEU 62 HG 0.37 0.02 -0.01 -0.04 1.64 1.98 2dk8A12 LEU 62 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 2dk8A12 LEU 62 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 2dk8A12 LEU 63 H 0.03 0.73 0.27 -0.55 8.37 8.85 2dk8A12 LEU 63 HA 0.01 0.14 0.84 -0.75 4.35 4.59 2dk8A12 LEU 63 HB2 0.01 0.03 -0.23 -0.04 1.64 1.40 2dk8A12 LEU 63 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.52 2dk8A12 LEU 63 HG 0.01 0.06 0.05 -0.04 1.64 1.73 2dk8A12 LEU 63 HD13 0.02 0.01 -0.09 -0.04 0.93 0.84 2dk8A12 LEU 63 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2dk8A12 ARG 64 H 0.00 0.20 0.09 -0.55 8.46 8.20 2dk8A12 ARG 64 HA -0.03 -0.04 0.65 -0.75 4.34 4.16 2dk8A12 ARG 64 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 2dk8A12 ARG 64 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2dk8A12 ARG 64 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 2dk8A12 ARG 64 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 2dk8A12 ARG 64 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2dk8A12 ARG 64 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 2dk8A12 SER 65 H -0.05 0.21 0.24 -0.55 8.46 8.32 2dk8A12 SER 65 HA -0.02 0.23 0.99 -0.75 4.49 4.93 2dk8A12 SER 65 HB2 -0.04 0.06 -0.11 -0.04 3.95 3.81 2dk8A12 SER 65 HB3 -0.06 -0.03 0.14 -0.04 3.93 3.95 2dk8A12 ASN 66 H -0.04 0.37 0.23 -0.55 8.53 8.55 2dk8A12 ASN 66 HA -0.02 0.07 0.52 -0.75 4.76 4.58 2dk8A12 ASN 66 HB2 -0.02 -0.01 -0.30 -0.04 2.88 2.51 2dk8A12 ASN 66 HB3 -0.02 0.00 -0.08 -0.04 2.79 2.65 2dk8A12 ASN 66 HD21 -0.01 -0.06 0.11 -0.04 7.03 7.02 2dk8A12 ASN 66 HD22 -0.02 0.58 0.52 -0.04 7.74 8.78 2dk8A12 THR 67 H -0.02 0.16 0.16 -0.55 8.28 8.03 2dk8A12 THR 67 HA -0.02 0.02 0.35 -0.75 4.39 3.98 2dk8A12 THR 67 HB -0.03 0.08 -0.28 -0.04 4.32 4.06 2dk8A12 THR 67 HG23 -0.02 -0.01 0.14 -0.04 1.22 1.29 2dk8A12 GLY 68 H -0.03 0.00 -0.56 -0.55 8.43 7.30 2dk8A12 GLY 68 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 2dk8A12 GLY 68 HA3 -0.04 0.19 0.86 -0.51 4.01 4.50 2dk8A12 LEU 69 H -0.07 0.11 0.19 -0.55 8.37 8.05 2dk8A12 LEU 69 HA -0.10 0.11 1.00 -0.75 4.35 4.61 2dk8A12 LEU 69 HB2 0.05 0.06 -0.03 -0.04 1.64 1.67 2dk8A12 LEU 69 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2dk8A12 LEU 69 HG 0.05 -0.04 0.02 -0.04 1.64 1.63 2dk8A12 LEU 69 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 2dk8A12 LEU 69 HD23 -0.00 0.01 -0.28 -0.04 0.89 0.57 2dk8A12 LEU 70 H -0.20 0.45 0.25 -0.55 8.37 8.33 2dk8A12 LEU 70 HA -0.65 0.29 1.11 -0.75 4.35 4.35 2dk8A12 LEU 70 HB2 -0.18 -0.07 -0.08 -0.04 1.64 1.27 2dk8A12 LEU 70 HB3 -0.13 0.24 0.15 -0.04 1.64 1.86 2dk8A12 LEU 70 HG -0.14 -0.11 0.06 -0.04 1.64 1.41 2dk8A12 LEU 70 HD13 -0.03 0.06 -0.24 -0.04 0.93 0.67 2dk8A12 LEU 70 HD23 -0.02 -0.02 -0.29 -0.04 0.89 0.52 2dk8A12 TYR 71 H -0.25 0.38 0.39 -0.55 8.29 8.26 2dk8A12 TYR 71 HA -0.02 0.42 1.03 -0.75 4.56 5.24 2dk8A12 TYR 71 HB2 -0.04 -0.07 0.06 -0.04 3.06 2.96 2dk8A12 TYR 71 HB3 -0.03 0.04 -0.04 -0.04 2.98 2.91 2dk8A12 TYR 71 HD2 -0.04 0.07 -0.19 -0.04 7.15 6.95 2dk8A12 TYR 71 HE2 -0.03 -0.06 -0.15 -0.04 6.85 6.56 2dk8A12 ARG 72 H 0.09 0.74 0.31 -0.55 8.46 9.05 2dk8A12 ARG 72 HA 0.06 0.18 0.94 -0.75 4.34 4.76 2dk8A12 ARG 72 HB2 0.06 0.08 -0.31 -0.04 1.90 1.69 2dk8A12 ARG 72 HB3 0.05 -0.01 -0.31 -0.04 1.80 1.50 2dk8A12 ARG 72 HG2 0.03 -0.17 -0.34 -0.04 1.67 1.16 2dk8A12 ARG 72 HG3 0.03 0.27 -0.23 -0.04 1.67 1.69 2dk8A12 ARG 72 HD2 0.05 0.15 -0.09 -0.04 3.22 3.30 2dk8A12 ARG 72 HD3 0.04 -0.11 -0.12 -0.04 3.22 2.99 2dk8A12 ILE 73 H 0.01 0.34 0.15 -0.55 8.25 8.20 2dk8A12 ILE 73 HA -0.07 0.04 0.57 -0.75 4.18 3.97 2dk8A12 ILE 73 HB -0.05 0.17 0.11 -0.04 1.89 2.08 2dk8A12 ILE 73 HG12 -0.26 -0.15 -0.38 -0.04 1.49 0.66 2dk8A12 ILE 73 HG13 -0.71 -0.03 -0.17 -0.04 1.21 0.26 2dk8A12 ILE 73 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2dk8A12 ILE 73 HD13 -0.27 -0.01 0.05 -0.04 0.88 0.61 2dk8A12 LYS 74 H -0.04 0.32 0.10 -0.55 8.42 8.25 2dk8A12 LYS 74 HA 0.00 0.02 0.29 -0.75 4.32 3.88 2dk8A12 LYS 74 HB2 -0.01 -0.07 -0.56 -0.04 1.87 1.19 2dk8A12 LYS 74 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 2dk8A12 LYS 74 HG2 0.00 -0.06 -0.15 -0.04 1.46 1.21 2dk8A12 LYS 74 HG3 0.00 -0.06 -0.09 -0.04 1.46 1.28 2dk8A12 LYS 74 HD2 0.00 0.04 -0.17 -0.04 1.69 1.52 2dk8A12 LYS 74 HD3 -0.01 0.05 -0.39 -0.04 1.68 1.30 2dk8A12 LYS 74 HE2 -0.00 0.01 0.06 -0.04 2.99 3.02 2dk8A12 LYS 74 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2dk8A12 ASP 75 H 0.01 0.25 0.05 -0.55 8.40 8.17 2dk8A12 ASP 75 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2dk8A12 ASP 75 HB2 0.01 0.22 -0.12 -0.04 2.71 2.78 2dk8A12 ASP 75 HB3 0.02 0.06 -0.12 -0.04 2.70 2.61 2dk8A12 SER 76 H 0.01 0.10 0.10 -0.55 8.46 8.12 2dk8A12 SER 76 HA 0.01 -0.02 0.40 -0.75 4.49 4.12 2dk8A12 SER 76 HB2 0.01 -0.04 -0.11 -0.04 3.95 3.78 2dk8A12 SER 76 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 2dk8A12 GLY 77 H 0.01 0.09 0.04 -0.55 8.43 8.02 2dk8A12 GLY 77 HA2 0.01 0.24 0.92 -0.51 4.01 4.67 2dk8A12 GLY 77 HA3 0.01 0.03 0.24 -0.51 4.01 3.77 2dk8A12 PRO 78 HA 0.01 0.09 0.52 -0.51 4.44 4.54 2dk8A12 PRO 78 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 2dk8A12 PRO 78 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2dk8A12 PRO 78 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 2dk8A12 PRO 78 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dk8A12 PRO 78 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2dk8A12 PRO 78 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 2dk8A12 SER 79 H 0.00 0.17 0.14 -0.55 8.46 8.23 2dk8A12 SER 79 HA 0.00 0.24 0.99 -0.75 4.49 4.97 2dk8A12 SER 79 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2dk8A12 SER 79 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.79 2dk8A12 SER 80 H 0.00 0.24 0.04 -0.55 8.46 8.19 2dk8A12 SER 80 HA 0.00 0.11 0.59 -0.75 4.49 4.44 2dk8A12 SER 80 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 2dk8A12 SER 80 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 2dk8A12 GLY 81 H 0.00 0.38 0.09 -0.55 8.43 8.35 2dk8A12 GLY 81 HA2 0.00 0.09 0.13 -0.51 4.01 3.72 2dk8A12 GLY 81 HA3 0.00 0.05 0.17 -0.51 4.01 3.72