============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 4.645 2.253 7.358 -99.200 -91.000 PHE 36 1.000 2.628 -0.463 -4.324 -99.200 -91.000 PHE 39 1.000 -3.081 -0.460 -8.735 -99.200 -91.000 TYR 51 0.840 8.387 0.057 8.115 -99.200 -91.000 PHE 53 1.000 9.184 4.340 4.959 -99.200 -91.000 HIS 55 0.900 9.030 8.970 -1.621 -99.200 -91.000 PHE 56 1.000 2.606 5.252 -5.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk2A4 GLY 1 HA2 -0.01 -0.03 0.10 -0.51 4.01 3.57 2dk2A4 GLY 1 HA3 -0.01 -0.12 0.14 -0.51 4.01 3.51 2dk2A4 SER 2 H -0.01 0.02 0.05 -0.55 8.46 7.98 2dk2A4 SER 2 HA -0.00 0.23 0.86 -0.75 4.49 4.83 2dk2A4 SER 2 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.88 2dk2A4 SER 2 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2dk2A4 SER 3 H -0.00 0.05 -0.04 -0.55 8.46 7.92 2dk2A4 SER 3 HA -0.00 0.13 0.67 -0.75 4.49 4.53 2dk2A4 SER 3 HB2 -0.00 -0.09 -0.11 -0.04 3.95 3.71 2dk2A4 SER 3 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2dk2A4 GLY 4 H -0.00 0.17 -0.02 -0.55 8.43 8.03 2dk2A4 GLY 4 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2dk2A4 GLY 4 HA3 -0.00 0.03 0.58 -0.51 4.01 4.12 2dk2A4 SER 5 H -0.00 0.07 0.17 -0.55 8.46 8.15 2dk2A4 SER 5 HA -0.00 0.07 0.34 -0.75 4.49 4.14 2dk2A4 SER 5 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2dk2A4 SER 5 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.02 2dk2A4 SER 6 H -0.01 0.14 0.07 -0.55 8.46 8.12 2dk2A4 SER 6 HA -0.01 0.12 0.82 -0.75 4.49 4.67 2dk2A4 SER 6 HB2 -0.01 -0.02 0.24 -0.04 3.95 4.11 2dk2A4 SER 6 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 2dk2A4 GLY 7 H -0.01 0.29 -0.30 -0.55 8.43 7.87 2dk2A4 GLY 7 HA2 -0.01 0.09 0.47 -0.51 4.01 4.04 2dk2A4 GLY 7 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 2dk2A4 ASP 8 H -0.01 0.16 0.13 -0.55 8.40 8.14 2dk2A4 ASP 8 HA -0.01 0.32 0.95 -0.75 4.63 5.14 2dk2A4 ASP 8 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 2dk2A4 ASP 8 HB3 -0.01 -0.17 0.06 -0.04 2.70 2.53 2dk2A4 PRO 9 HA -0.01 0.14 0.45 -0.51 4.44 4.51 2dk2A4 PRO 9 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 2dk2A4 PRO 9 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2dk2A4 PRO 9 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 2dk2A4 PRO 9 HG3 -0.01 0.12 0.09 -0.04 2.03 2.20 2dk2A4 PRO 9 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 2dk2A4 PRO 9 HD3 -0.01 0.24 0.21 -0.04 3.65 4.06 2dk2A4 GLU 10 H -0.01 0.17 -0.06 -0.55 8.60 8.15 2dk2A4 GLU 10 HA -0.01 0.13 0.36 -0.75 4.29 4.02 2dk2A4 GLU 10 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2dk2A4 GLU 10 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 2dk2A4 GLU 10 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2dk2A4 GLU 10 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 2dk2A4 VAL 11 H -0.01 0.04 -0.55 -0.55 8.24 7.17 2dk2A4 VAL 11 HA -0.01 0.12 0.43 -0.75 4.13 3.91 2dk2A4 VAL 11 HB -0.01 0.10 0.16 -0.04 2.12 2.32 2dk2A4 VAL 11 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 2dk2A4 VAL 11 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 2dk2A4 MET 12 H -0.02 0.31 0.01 -0.55 8.47 8.22 2dk2A4 MET 12 HA -0.02 0.07 0.34 -0.75 4.52 4.15 2dk2A4 MET 12 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 2dk2A4 MET 12 HB3 -0.02 0.01 0.02 -0.04 2.03 2.00 2dk2A4 MET 12 HG2 -0.02 -0.07 0.05 -0.04 2.63 2.56 2dk2A4 MET 12 HG3 -0.02 0.02 0.03 -0.04 2.56 2.56 2dk2A4 MET 12 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 2dk2A4 ALA 13 H -0.02 0.24 -0.63 -0.55 8.40 7.44 2dk2A4 ALA 13 HA -0.04 0.06 0.47 -0.75 4.34 4.08 2dk2A4 ALA 13 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.34 2dk2A4 LYS 14 H -0.02 0.30 -0.34 -0.55 8.42 7.81 2dk2A4 LYS 14 HA -0.02 -0.09 0.37 -0.75 4.32 3.84 2dk2A4 LYS 14 HB2 -0.01 0.07 0.27 -0.04 1.87 2.15 2dk2A4 LYS 14 HB3 -0.02 0.04 0.08 -0.04 1.79 1.86 2dk2A4 LYS 14 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 2dk2A4 LYS 14 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.42 2dk2A4 LYS 14 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2dk2A4 LYS 14 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2dk2A4 LYS 14 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2dk2A4 LYS 14 HE3 -0.01 0.07 -0.23 -0.04 2.99 2.78 2dk2A4 VAL 15 H -0.03 0.16 -0.63 -0.55 8.24 7.19 2dk2A4 VAL 15 HA -0.02 -0.02 0.32 -0.75 4.13 3.67 2dk2A4 VAL 15 HB -0.03 -0.09 0.16 -0.04 2.12 2.12 2dk2A4 VAL 15 HG13 -0.03 0.06 0.04 -0.04 0.97 1.01 2dk2A4 VAL 15 HG23 -0.04 -0.04 -0.06 -0.04 0.95 0.78 2dk2A4 LYS 16 H -0.02 0.14 0.12 -0.55 8.42 8.10 2dk2A4 LYS 16 HA -0.04 0.21 0.85 -0.75 4.32 4.59 2dk2A4 LYS 16 HB2 0.07 0.01 0.12 -0.04 1.87 2.03 2dk2A4 LYS 16 HB3 0.02 -0.01 -0.16 -0.04 1.79 1.60 2dk2A4 LYS 16 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2dk2A4 LYS 16 HG3 0.03 0.00 -0.06 -0.04 1.46 1.40 2dk2A4 LYS 16 HD2 0.08 0.06 -0.01 -0.04 1.69 1.78 2dk2A4 LYS 16 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2dk2A4 LYS 16 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 2dk2A4 LYS 16 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2dk2A4 VAL 17 H -0.04 0.19 -0.12 -0.55 8.24 7.72 2dk2A4 VAL 17 HA -0.05 0.25 0.95 -0.75 4.13 4.52 2dk2A4 VAL 17 HB -0.03 0.03 0.11 -0.04 2.12 2.19 2dk2A4 VAL 17 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 2dk2A4 VAL 17 HG23 -0.16 -0.01 -0.19 -0.04 0.95 0.54 2dk2A4 LEU 18 H 0.02 0.28 0.13 -0.55 8.37 8.26 2dk2A4 LEU 18 HA 0.01 0.10 0.78 -0.75 4.35 4.50 2dk2A4 LEU 18 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.60 2dk2A4 LEU 18 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 2dk2A4 LEU 18 HG -0.19 -0.05 -0.12 -0.04 1.64 1.24 2dk2A4 LEU 18 HD13 -0.30 0.02 0.01 -0.04 0.93 0.62 2dk2A4 LEU 18 HD23 -0.14 0.04 -0.24 -0.04 0.89 0.50 2dk2A4 PHE 19 H 0.15 0.46 0.21 -0.55 8.34 8.60 2dk2A4 PHE 19 HA -0.06 0.17 0.78 -0.75 4.62 4.76 2dk2A4 PHE 19 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 2dk2A4 PHE 19 HB3 -0.06 0.03 0.25 -0.04 3.06 3.24 2dk2A4 PHE 19 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.07 2dk2A4 PHE 19 HE2 -0.77 -0.02 -0.08 -0.04 7.38 6.47 2dk2A4 PHE 19 HZ -1.81 -0.04 -0.06 -0.04 7.32 5.37 2dk2A4 VAL 20 H -0.21 0.37 0.26 -0.55 8.24 8.11 2dk2A4 VAL 20 HA -0.06 0.29 0.88 -0.75 4.13 4.48 2dk2A4 VAL 20 HB -0.05 -0.11 0.18 -0.04 2.12 2.10 2dk2A4 VAL 20 HG13 0.06 0.06 -0.09 -0.04 0.97 0.96 2dk2A4 VAL 20 HG23 0.14 0.02 -0.07 -0.04 0.95 0.99 2dk2A4 ARG 21 H -0.11 0.41 0.17 -0.55 8.46 8.38 2dk2A4 ARG 21 HA -0.17 0.10 0.76 -0.75 4.34 4.28 2dk2A4 ARG 21 HB2 -0.05 0.03 -0.01 -0.04 1.90 1.82 2dk2A4 ARG 21 HB3 -0.02 0.01 -0.03 -0.04 1.80 1.72 2dk2A4 ARG 21 HG2 -0.45 0.01 -0.18 -0.04 1.67 1.01 2dk2A4 ARG 21 HG3 0.09 0.02 -0.06 -0.04 1.67 1.68 2dk2A4 ARG 21 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.13 2dk2A4 ARG 21 HD3 0.24 -0.00 -0.04 -0.04 3.22 3.38 2dk2A4 ASN 22 H -0.02 0.03 0.03 -0.55 8.53 8.02 2dk2A4 ASN 22 HA -0.02 -0.04 0.43 -0.75 4.76 4.38 2dk2A4 ASN 22 HB2 -0.01 -0.01 -0.03 -0.04 2.88 2.79 2dk2A4 ASN 22 HB3 -0.01 0.21 0.27 -0.04 2.79 3.22 2dk2A4 ASN 22 HD21 -0.00 0.10 0.05 -0.04 7.03 7.14 2dk2A4 ASN 22 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 2dk2A4 LEU 23 H -0.04 0.26 0.17 -0.55 8.37 8.21 2dk2A4 LEU 23 HA -0.02 0.18 0.76 -0.75 4.35 4.52 2dk2A4 LEU 23 HB2 -0.06 0.27 -0.02 -0.04 1.64 1.79 2dk2A4 LEU 23 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 2dk2A4 LEU 23 HG -0.00 -0.09 -0.10 -0.04 1.64 1.41 2dk2A4 LEU 23 HD13 -0.05 0.07 -0.49 -0.04 0.93 0.42 2dk2A4 LEU 23 HD23 -0.04 -0.02 -0.30 -0.04 0.89 0.49 2dk2A4 ALA 24 H -0.02 0.10 0.08 -0.55 8.40 8.02 2dk2A4 ALA 24 HA -0.02 0.20 0.80 -0.75 4.34 4.57 2dk2A4 ALA 24 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 2dk2A4 THR 25 H -0.02 0.17 0.17 -0.55 8.28 8.06 2dk2A4 THR 25 HA -0.02 0.20 0.58 -0.75 4.39 4.40 2dk2A4 THR 25 HB -0.01 0.00 0.00 -0.04 4.32 4.27 2dk2A4 THR 25 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2dk2A4 THR 26 H -0.01 -0.02 -0.00 -0.55 8.28 7.69 2dk2A4 THR 26 HA -0.01 0.15 0.54 -0.75 4.39 4.32 2dk2A4 THR 26 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2dk2A4 THR 26 HG23 -0.01 0.01 0.01 -0.04 1.22 1.20 2dk2A4 VAL 27 H -0.01 -0.08 -0.33 -0.55 8.24 7.27 2dk2A4 VAL 27 HA -0.00 0.04 0.39 -0.75 4.13 3.80 2dk2A4 VAL 27 HB 0.00 -0.08 0.06 -0.04 2.12 2.06 2dk2A4 VAL 27 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2dk2A4 VAL 27 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.78 2dk2A4 THR 28 H 0.01 0.05 0.20 -0.55 8.28 7.98 2dk2A4 THR 28 HA 0.00 0.35 0.86 -0.75 4.39 4.85 2dk2A4 THR 28 HB 0.00 0.23 -0.06 -0.04 4.32 4.46 2dk2A4 THR 28 HG23 0.01 -0.05 0.04 -0.04 1.22 1.17 2dk2A4 GLU 29 H 0.01 0.29 0.14 -0.55 8.60 8.50 2dk2A4 GLU 29 HA 0.03 0.08 0.32 -0.75 4.29 3.96 2dk2A4 GLU 29 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 2dk2A4 GLU 29 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 2dk2A4 GLU 29 HG2 0.03 0.01 -0.12 -0.04 2.34 2.21 2dk2A4 GLU 29 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2dk2A4 GLU 30 H 0.01 0.06 -0.41 -0.55 8.60 7.72 2dk2A4 GLU 30 HA 0.02 0.13 0.40 -0.75 4.29 4.09 2dk2A4 GLU 30 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 2dk2A4 GLU 30 HB3 0.01 0.05 -0.08 -0.04 1.99 1.93 2dk2A4 GLU 30 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2dk2A4 GLU 30 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2dk2A4 ILE 31 H 0.02 0.19 -0.20 -0.55 8.25 7.70 2dk2A4 ILE 31 HA 0.01 0.15 0.53 -0.75 4.18 4.12 2dk2A4 ILE 31 HB 0.01 -0.01 0.19 -0.04 1.89 2.05 2dk2A4 ILE 31 HG12 0.00 0.09 0.01 -0.04 1.49 1.55 2dk2A4 ILE 31 HG13 0.01 -0.09 0.04 -0.04 1.21 1.13 2dk2A4 ILE 31 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 2dk2A4 ILE 31 HD13 0.00 0.03 0.06 -0.04 0.88 0.93 2dk2A4 LEU 32 H 0.04 0.46 0.03 -0.55 8.37 8.35 2dk2A4 LEU 32 HA 0.07 0.07 0.32 -0.75 4.35 4.05 2dk2A4 LEU 32 HB2 0.08 -0.00 0.02 -0.04 1.64 1.70 2dk2A4 LEU 32 HB3 0.18 0.03 -0.09 -0.04 1.64 1.72 2dk2A4 LEU 32 HG 0.04 -0.07 -0.04 -0.04 1.64 1.53 2dk2A4 LEU 32 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 2dk2A4 LEU 32 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 2dk2A4 GLU 33 H 0.07 0.41 -0.43 -0.55 8.60 8.11 2dk2A4 GLU 33 HA 0.12 0.02 0.41 -0.75 4.29 4.09 2dk2A4 GLU 33 HB2 0.04 0.18 0.14 -0.04 2.09 2.42 2dk2A4 GLU 33 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 2dk2A4 GLU 33 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2dk2A4 GLU 33 HG3 0.04 -0.06 0.03 -0.04 2.34 2.31 2dk2A4 LYS 34 H 0.05 0.31 -0.32 -0.55 8.42 7.90 2dk2A4 LYS 34 HA 0.04 0.04 0.49 -0.75 4.32 4.14 2dk2A4 LYS 34 HB2 0.02 0.19 0.26 -0.04 1.87 2.30 2dk2A4 LYS 34 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 2dk2A4 LYS 34 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2dk2A4 LYS 34 HG3 0.02 -0.02 0.07 -0.04 1.46 1.48 2dk2A4 LYS 34 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2dk2A4 LYS 34 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2dk2A4 LYS 34 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dk2A4 LYS 34 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2dk2A4 SER 35 H 0.04 0.39 -0.31 -0.55 8.46 8.04 2dk2A4 SER 35 HA -0.03 0.06 0.42 -0.75 4.49 4.19 2dk2A4 SER 35 HB2 -0.31 0.08 0.02 -0.04 3.95 3.70 2dk2A4 SER 35 HB3 -0.16 -0.02 0.03 -0.04 3.93 3.73 2dk2A4 PHE 36 H 0.19 0.30 -0.24 -0.55 8.34 8.04 2dk2A4 PHE 36 HA 0.34 0.16 0.73 -0.75 4.62 5.09 2dk2A4 PHE 36 HB2 0.04 0.05 0.10 -0.04 3.15 3.29 2dk2A4 PHE 36 HB3 0.18 -0.00 -0.01 -0.04 3.06 3.19 2dk2A4 PHE 36 HD2 0.15 0.10 -0.02 -0.04 7.28 7.47 2dk2A4 PHE 36 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.21 2dk2A4 PHE 36 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 2dk2A4 SER 37 H 0.18 0.46 -0.03 -0.55 8.46 8.52 2dk2A4 SER 37 HA 0.11 0.13 0.39 -0.75 4.49 4.36 2dk2A4 SER 37 HB2 0.05 -0.05 0.12 -0.04 3.95 4.03 2dk2A4 SER 37 HB3 0.06 -0.00 0.20 -0.04 3.93 4.15 2dk2A4 GLU 38 H 0.11 0.18 -0.74 -0.55 8.60 7.61 2dk2A4 GLU 38 HA -0.01 0.03 0.36 -0.75 4.29 3.91 2dk2A4 GLU 38 HB2 -0.14 -0.05 0.02 -0.04 2.09 1.88 2dk2A4 GLU 38 HB3 -0.04 0.04 0.04 -0.04 1.99 2.00 2dk2A4 GLU 38 HG2 -0.02 0.08 0.03 -0.04 2.34 2.38 2dk2A4 GLU 38 HG3 0.05 -0.10 -0.12 -0.04 2.34 2.13 2dk2A4 PHE 39 H 0.31 0.37 -0.38 -0.55 8.34 8.09 2dk2A4 PHE 39 HA 0.07 0.07 0.59 -0.75 4.62 4.59 2dk2A4 PHE 39 HB2 0.25 0.15 0.21 -0.04 3.15 3.72 2dk2A4 PHE 39 HB3 0.16 -0.05 -0.05 -0.04 3.06 3.08 2dk2A4 PHE 39 HD2 0.05 0.04 0.02 -0.04 7.28 7.35 2dk2A4 PHE 39 HE2 -0.03 0.01 0.02 -0.04 7.38 7.35 2dk2A4 PHE 39 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.20 2dk2A4 GLY 40 H 0.35 0.48 0.06 -0.55 8.43 8.78 2dk2A4 GLY 40 HA2 0.15 0.09 0.45 -0.51 4.01 4.19 2dk2A4 GLY 40 HA3 0.25 -0.05 0.25 -0.51 4.01 3.95 2dk2A4 LYS 41 H 0.11 0.09 0.12 -0.55 8.42 8.18 2dk2A4 LYS 41 HA 0.04 0.04 0.45 -0.75 4.32 4.10 2dk2A4 LYS 41 HB2 0.07 -0.09 0.19 -0.04 1.87 2.00 2dk2A4 LYS 41 HB3 0.03 0.11 0.04 -0.04 1.79 1.93 2dk2A4 LYS 41 HG2 0.05 0.01 0.09 -0.04 1.46 1.57 2dk2A4 LYS 41 HG3 0.04 -0.01 0.07 -0.04 1.46 1.51 2dk2A4 LYS 41 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2dk2A4 LYS 41 HD3 0.02 0.02 0.08 -0.04 1.68 1.76 2dk2A4 LYS 41 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2dk2A4 LYS 41 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2dk2A4 LEU 42 H -0.03 0.08 0.25 -0.55 8.37 8.13 2dk2A4 LEU 42 HA -0.39 0.14 0.74 -0.75 4.35 4.09 2dk2A4 LEU 42 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.53 2dk2A4 LEU 42 HB3 -0.26 -0.09 0.12 -0.04 1.64 1.37 2dk2A4 LEU 42 HG -0.05 0.16 -0.03 -0.04 1.64 1.68 2dk2A4 LEU 42 HD13 0.03 -0.06 0.07 -0.04 0.93 0.93 2dk2A4 LEU 42 HD23 -0.74 0.04 -0.09 -0.04 0.89 0.05 2dk2A4 GLU 43 H -0.20 0.58 0.23 -0.55 8.60 8.66 2dk2A4 GLU 43 HA -0.03 0.21 0.84 -0.75 4.29 4.55 2dk2A4 GLU 43 HB2 0.04 -0.08 -0.56 -0.04 2.09 1.45 2dk2A4 GLU 43 HB3 0.01 0.02 -0.11 -0.04 1.99 1.87 2dk2A4 GLU 43 HG2 -0.02 -0.00 -0.05 -0.04 2.34 2.23 2dk2A4 GLU 43 HG3 0.02 -0.00 -0.27 -0.04 2.34 2.05 2dk2A4 ARG 44 H -0.03 0.10 0.25 -0.55 8.46 8.22 2dk2A4 ARG 44 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2dk2A4 ARG 44 HB2 -0.05 0.25 0.11 -0.04 1.90 2.18 2dk2A4 ARG 44 HB3 -0.08 -0.06 -0.15 -0.04 1.80 1.47 2dk2A4 ARG 44 HG2 0.00 -0.04 0.09 -0.04 1.67 1.69 2dk2A4 ARG 44 HG3 -0.03 0.00 -0.01 -0.04 1.67 1.59 2dk2A4 ARG 44 HD2 0.07 -0.05 -0.49 -0.04 3.22 2.72 2dk2A4 ARG 44 HD3 0.05 0.06 -0.36 -0.04 3.22 2.93 2dk2A4 VAL 45 H 0.01 0.19 0.21 -0.55 8.24 8.11 2dk2A4 VAL 45 HA 0.07 0.43 1.17 -0.75 4.13 5.04 2dk2A4 VAL 45 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 2dk2A4 VAL 45 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.83 2dk2A4 VAL 45 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 2dk2A4 LYS 46 H 0.11 0.36 0.24 -0.55 8.42 8.58 2dk2A4 LYS 46 HA 0.06 0.10 0.81 -0.75 4.32 4.54 2dk2A4 LYS 46 HB2 0.13 0.05 -0.20 -0.04 1.87 1.81 2dk2A4 LYS 46 HB3 0.22 -0.04 -0.00 -0.04 1.79 1.93 2dk2A4 LYS 46 HG2 0.10 0.01 -0.05 -0.04 1.46 1.48 2dk2A4 LYS 46 HG3 0.08 0.01 -0.04 -0.04 1.46 1.47 2dk2A4 LYS 46 HD2 0.04 -0.06 0.13 -0.04 1.69 1.77 2dk2A4 LYS 46 HD3 0.05 0.13 0.07 -0.04 1.68 1.89 2dk2A4 LYS 46 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2dk2A4 LYS 46 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2dk2A4 LYS 47 H 0.03 0.16 0.12 -0.55 8.42 8.18 2dk2A4 LYS 47 HA -0.03 0.16 0.76 -0.75 4.32 4.46 2dk2A4 LYS 47 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 2dk2A4 LYS 47 HB3 -0.02 0.01 0.21 -0.04 1.79 1.94 2dk2A4 LYS 47 HG2 -0.05 0.04 -0.08 -0.04 1.46 1.34 2dk2A4 LYS 47 HG3 -0.05 0.10 -0.04 -0.04 1.46 1.44 2dk2A4 LYS 47 HD2 -0.01 -0.16 -0.11 -0.04 1.69 1.38 2dk2A4 LYS 47 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 2dk2A4 LYS 47 HE2 -0.04 0.07 -0.10 -0.04 2.99 2.88 2dk2A4 LYS 47 HE3 -0.01 -0.08 -0.18 -0.04 2.99 2.68 2dk2A4 LEU 48 H -0.11 0.36 0.23 -0.55 8.37 8.30 2dk2A4 LEU 48 HA -0.07 0.10 0.95 -0.75 4.35 4.57 2dk2A4 LEU 48 HB2 0.11 -0.01 -0.00 -0.04 1.64 1.69 2dk2A4 LEU 48 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.61 2dk2A4 LEU 48 HG 0.36 0.00 -0.10 -0.04 1.64 1.86 2dk2A4 LEU 48 HD13 0.08 0.03 -0.00 -0.04 0.93 0.99 2dk2A4 LEU 48 HD23 0.16 0.06 -0.50 -0.04 0.89 0.57 2dk2A4 LYS 49 H -0.18 0.11 0.08 -0.55 8.42 7.87 2dk2A4 LYS 49 HA -0.21 0.03 0.32 -0.75 4.32 3.71 2dk2A4 LYS 49 HB2 -0.59 0.01 -0.37 -0.04 1.87 0.88 2dk2A4 LYS 49 HB3 -1.15 -0.06 0.23 -0.04 1.79 0.77 2dk2A4 LYS 49 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 2dk2A4 LYS 49 HG3 -0.12 -0.07 0.16 -0.04 1.46 1.39 2dk2A4 LYS 49 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.60 2dk2A4 LYS 49 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2dk2A4 LYS 49 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.96 2dk2A4 LYS 49 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2dk2A4 ASP 50 H -0.23 0.11 0.18 -0.55 8.40 7.91 2dk2A4 ASP 50 HA -0.12 0.10 0.38 -0.75 4.63 4.23 2dk2A4 ASP 50 HB2 -0.03 -0.01 0.19 -0.04 2.71 2.82 2dk2A4 ASP 50 HB3 -0.02 -0.10 0.07 -0.04 2.70 2.62 2dk2A4 TYR 51 H -0.74 0.00 -0.46 -0.55 8.29 6.54 2dk2A4 TYR 51 HA -0.28 0.24 0.95 -0.75 4.56 4.71 2dk2A4 TYR 51 HB2 -1.03 0.01 0.09 -0.04 3.06 2.10 2dk2A4 TYR 51 HB3 -0.59 -0.18 -0.01 -0.04 2.98 2.15 2dk2A4 TYR 51 HD2 -0.42 -0.06 -0.16 -0.04 7.15 6.48 2dk2A4 TYR 51 HE2 0.00 -0.06 -0.07 -0.04 6.85 6.68 2dk2A4 ALA 52 H -0.27 0.41 0.32 -0.55 8.40 8.31 2dk2A4 ALA 52 HA -0.13 0.06 0.93 -0.75 4.34 4.44 2dk2A4 ALA 52 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 2dk2A4 PHE 53 H 0.10 0.57 0.33 -0.55 8.34 8.78 2dk2A4 PHE 53 HA 0.07 0.22 1.07 -0.75 4.62 5.23 2dk2A4 PHE 53 HB2 0.12 -0.04 0.16 -0.04 3.15 3.36 2dk2A4 PHE 53 HB3 0.12 0.03 -0.00 -0.04 3.06 3.17 2dk2A4 PHE 53 HD2 0.16 0.01 -0.03 -0.04 7.28 7.38 2dk2A4 PHE 53 HE2 0.25 -0.01 -0.08 -0.04 7.38 7.50 2dk2A4 PHE 53 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.31 2dk2A4 VAL 54 H 0.08 0.32 0.22 -0.55 8.24 8.31 2dk2A4 VAL 54 HA 0.04 0.34 1.23 -0.75 4.13 4.98 2dk2A4 VAL 54 HB -0.25 0.02 0.09 -0.04 2.12 1.95 2dk2A4 VAL 54 HG13 -0.44 -0.03 -0.03 -0.04 0.97 0.44 2dk2A4 VAL 54 HG23 -0.11 -0.03 -0.20 -0.04 0.95 0.56 2dk2A4 HIS 55 H 0.03 0.36 0.39 -0.55 8.41 8.64 2dk2A4 HIS 55 HA 0.10 0.31 1.07 -0.75 4.63 5.36 2dk2A4 HIS 55 HB2 -0.04 -0.13 0.15 -0.04 3.26 3.21 2dk2A4 HIS 55 HB3 0.01 0.09 0.06 -0.04 3.20 3.31 2dk2A4 HIS 55 HD2 0.03 0.08 -0.25 -0.04 6.97 6.79 2dk2A4 HIS 55 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.62 2dk2A4 PHE 56 H 0.26 0.39 0.27 -0.55 8.34 8.70 2dk2A4 PHE 56 HA 0.04 0.15 0.97 -0.75 4.62 5.02 2dk2A4 PHE 56 HB2 -0.01 0.15 0.08 -0.04 3.15 3.32 2dk2A4 PHE 56 HB3 0.02 -0.15 0.01 -0.04 3.06 2.90 2dk2A4 PHE 56 HD2 -0.03 -0.01 -0.30 -0.04 7.28 6.90 2dk2A4 PHE 56 HE2 -0.12 0.02 -0.13 -0.04 7.38 7.10 2dk2A4 PHE 56 HZ -0.19 -0.03 -0.07 -0.04 7.32 6.98 2dk2A4 GLU 57 H 0.15 0.45 0.14 -0.55 8.60 8.79 2dk2A4 GLU 57 HA 0.07 0.07 0.34 -0.75 4.29 4.02 2dk2A4 GLU 57 HB2 0.09 0.15 0.13 -0.04 2.09 2.42 2dk2A4 GLU 57 HB3 0.08 -0.06 -0.04 -0.04 1.99 1.93 2dk2A4 GLU 57 HG2 0.04 0.01 0.10 -0.04 2.34 2.44 2dk2A4 GLU 57 HG3 0.04 0.05 0.01 -0.04 2.34 2.39 2dk2A4 ASP 58 H 0.17 0.06 -0.39 -0.55 8.40 7.69 2dk2A4 ASP 58 HA 0.06 0.23 0.48 -0.75 4.63 4.65 2dk2A4 ASP 58 HB2 0.06 0.02 -0.32 -0.04 2.71 2.43 2dk2A4 ASP 58 HB3 0.04 -0.24 0.07 -0.04 2.70 2.53 2dk2A4 ARG 59 H 0.02 0.18 0.17 -0.55 8.46 8.28 2dk2A4 ARG 59 HA -0.04 0.24 0.68 -0.75 4.34 4.46 2dk2A4 ARG 59 HB2 -0.01 0.24 0.09 -0.04 1.90 2.18 2dk2A4 ARG 59 HB3 -0.01 -0.15 0.17 -0.04 1.80 1.77 2dk2A4 ARG 59 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.59 2dk2A4 ARG 59 HG3 -0.03 0.15 0.11 -0.04 1.67 1.86 2dk2A4 ARG 59 HD2 -0.03 -0.14 -0.40 -0.04 3.22 2.61 2dk2A4 ARG 59 HD3 -0.03 -0.01 -0.20 -0.04 3.22 2.94 2dk2A4 GLY 60 H -0.00 0.11 0.05 -0.55 8.43 8.04 2dk2A4 GLY 60 HA2 -0.02 0.10 0.37 -0.51 4.01 3.95 2dk2A4 GLY 60 HA3 0.00 0.10 0.29 -0.51 4.01 3.88 2dk2A4 ALA 61 H 0.01 0.04 -0.56 -0.55 8.40 7.34 2dk2A4 ALA 61 HA 0.05 0.15 0.35 -0.75 4.34 4.15 2dk2A4 ALA 61 HB3 0.26 0.02 -0.05 -0.04 1.41 1.59 2dk2A4 ALA 62 H -0.23 0.23 -0.43 -0.55 8.40 7.41 2dk2A4 ALA 62 HA -1.34 0.07 0.53 -0.75 4.34 2.84 2dk2A4 ALA 62 HB3 -0.35 0.06 0.03 -0.04 1.41 1.11 2dk2A4 VAL 63 H -0.17 0.73 0.08 -0.55 8.24 8.33 2dk2A4 VAL 63 HA -0.12 0.05 0.38 -0.75 4.13 3.69 2dk2A4 VAL 63 HB -0.06 -0.05 0.10 -0.04 2.12 2.07 2dk2A4 VAL 63 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2dk2A4 VAL 63 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 2dk2A4 LYS 64 H -0.08 0.43 -0.07 -0.55 8.42 8.15 2dk2A4 LYS 64 HA -0.02 0.02 0.32 -0.75 4.32 3.89 2dk2A4 LYS 64 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2dk2A4 LYS 64 HB3 0.04 0.06 -0.01 -0.04 1.79 1.84 2dk2A4 LYS 64 HG2 0.10 -0.03 0.09 -0.04 1.46 1.58 2dk2A4 LYS 64 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 2dk2A4 LYS 64 HD2 0.15 0.02 -0.05 -0.04 1.69 1.77 2dk2A4 LYS 64 HD3 0.34 0.01 -0.20 -0.04 1.68 1.80 2dk2A4 LYS 64 HE2 0.15 0.06 0.01 -0.04 2.99 3.17 2dk2A4 LYS 64 HE3 0.15 -0.04 0.00 -0.04 2.99 3.06 2dk2A4 ALA 65 H -0.21 0.11 -0.94 -0.55 8.40 6.81 2dk2A4 ALA 65 HA -1.09 0.08 0.51 -0.75 4.34 3.09 2dk2A4 ALA 65 HB3 -0.21 0.03 0.10 -0.04 1.41 1.29 2dk2A4 MET 66 H -0.25 0.74 0.09 -0.55 8.47 8.51 2dk2A4 MET 66 HA -0.07 -0.05 0.28 -0.75 4.52 3.93 2dk2A4 MET 66 HB2 -0.09 -0.06 0.03 -0.04 2.15 1.99 2dk2A4 MET 66 HB3 -0.12 0.12 0.06 -0.04 2.03 2.05 2dk2A4 MET 66 HG2 -0.03 -0.04 -0.03 -0.04 2.63 2.49 2dk2A4 MET 66 HG3 -0.03 -0.10 -0.19 -0.04 2.56 2.21 2dk2A4 MET 66 HE3 -0.05 -0.02 -0.11 -0.04 2.10 1.88 2dk2A4 ASP 67 H -0.14 0.48 -0.63 -0.55 8.40 7.57 2dk2A4 ASP 67 HA -0.04 -0.03 0.31 -0.75 4.63 4.12 2dk2A4 ASP 67 HB2 -0.05 0.12 0.03 -0.04 2.71 2.77 2dk2A4 ASP 67 HB3 -0.01 -0.03 -0.09 -0.04 2.70 2.54 2dk2A4 GLU 68 H -0.12 0.32 -0.18 -0.55 8.60 8.08 2dk2A4 GLU 68 HA 0.03 0.14 0.68 -0.75 4.29 4.40 2dk2A4 GLU 68 HB2 0.28 0.04 0.11 -0.04 2.09 2.49 2dk2A4 GLU 68 HB3 0.20 -0.04 -0.01 -0.04 1.99 2.10 2dk2A4 GLU 68 HG2 0.09 -0.04 -0.12 -0.04 2.34 2.23 2dk2A4 GLU 68 HG3 0.26 0.09 0.05 -0.04 2.34 2.70 2dk2A4 MET 69 H -0.26 0.65 0.06 -0.55 8.47 8.37 2dk2A4 MET 69 HA -0.03 -0.03 0.24 -0.75 4.52 3.95 2dk2A4 MET 69 HB2 -0.08 -0.06 -0.11 -0.04 2.15 1.86 2dk2A4 MET 69 HB3 -0.08 -0.09 -0.12 -0.04 2.03 1.70 2dk2A4 MET 69 HG2 -0.72 0.04 0.03 -0.04 2.63 1.94 2dk2A4 MET 69 HG3 -0.35 -0.13 -0.29 -0.04 2.56 1.74 2dk2A4 MET 69 HE3 -0.09 -0.02 -0.06 -0.04 2.10 1.89 2dk2A4 ASN 70 H -0.04 0.45 -0.46 -0.55 8.53 7.93 2dk2A4 ASN 70 HA 0.00 -0.17 0.35 -0.75 4.76 4.19 2dk2A4 ASN 70 HB2 -0.01 -0.08 0.10 -0.04 2.88 2.84 2dk2A4 ASN 70 HB3 -0.02 0.21 0.09 -0.04 2.79 3.04 2dk2A4 ASN 70 HD21 -0.00 0.12 0.02 -0.04 7.03 7.13 2dk2A4 ASN 70 HD22 -0.00 -0.10 -0.05 -0.04 7.74 7.55 2dk2A4 GLY 71 H 0.00 0.10 0.35 -0.55 8.43 8.33 2dk2A4 GLY 71 HA2 0.00 -0.04 0.40 -0.51 4.01 3.86 2dk2A4 GLY 71 HA3 0.00 0.10 0.76 -0.51 4.01 4.36 2dk2A4 LYS 72 H -0.00 0.16 0.29 -0.55 8.42 8.32 2dk2A4 LYS 72 HA 0.00 0.19 0.92 -0.75 4.32 4.68 2dk2A4 LYS 72 HB2 -0.02 0.14 0.11 -0.04 1.87 2.06 2dk2A4 LYS 72 HB3 -0.01 -0.14 -0.02 -0.04 1.79 1.58 2dk2A4 LYS 72 HG2 0.02 0.29 -0.28 -0.04 1.46 1.44 2dk2A4 LYS 72 HG3 0.03 -0.10 -0.08 -0.04 1.46 1.27 2dk2A4 LYS 72 HD2 0.01 -0.16 0.12 -0.04 1.69 1.61 2dk2A4 LYS 72 HD3 0.03 0.08 -0.03 -0.04 1.68 1.71 2dk2A4 LYS 72 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 2dk2A4 LYS 72 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2dk2A4 GLU 73 H -0.01 0.20 0.10 -0.55 8.60 8.35 2dk2A4 GLU 73 HA -0.01 0.22 0.88 -0.75 4.29 4.63 2dk2A4 GLU 73 HB2 -0.00 0.07 -0.09 -0.04 2.09 2.03 2dk2A4 GLU 73 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 2dk2A4 GLU 73 HG2 -0.01 -0.17 -0.27 -0.04 2.34 1.86 2dk2A4 GLU 73 HG3 -0.01 -0.00 -0.26 -0.04 2.34 2.03 2dk2A4 ILE 74 H -0.01 0.58 0.14 -0.55 8.25 8.42 2dk2A4 ILE 74 HA -0.02 0.15 0.95 -0.75 4.18 4.51 2dk2A4 ILE 74 HB -0.02 0.10 0.14 -0.04 1.89 2.07 2dk2A4 ILE 74 HG12 -0.05 0.03 -0.12 -0.04 1.49 1.31 2dk2A4 ILE 74 HG13 -0.03 -0.00 -0.25 -0.04 1.21 0.88 2dk2A4 ILE 74 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2dk2A4 ILE 74 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.72 2dk2A4 GLU 75 H -0.01 0.25 0.13 -0.55 8.60 8.42 2dk2A4 GLU 75 HA -0.01 0.06 0.30 -0.75 4.29 3.89 2dk2A4 GLU 75 HB2 -0.01 -0.06 -0.35 -0.04 2.09 1.63 2dk2A4 GLU 75 HB3 -0.01 0.05 0.18 -0.04 1.99 2.18 2dk2A4 GLU 75 HG2 -0.01 -0.09 -0.03 -0.04 2.34 2.18 2dk2A4 GLU 75 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 2dk2A4 GLY 76 H -0.01 0.07 -0.55 -0.55 8.43 7.39 2dk2A4 GLY 76 HA2 -0.01 0.01 0.14 -0.51 4.01 3.65 2dk2A4 GLY 76 HA3 -0.01 0.10 0.40 -0.51 4.01 4.00 2dk2A4 GLU 77 H -0.01 0.31 -0.50 -0.55 8.60 7.85 2dk2A4 GLU 77 HA -0.01 0.13 0.90 -0.75 4.29 4.56 2dk2A4 GLU 77 HB2 -0.01 0.12 0.00 -0.04 2.09 2.16 2dk2A4 GLU 77 HB3 -0.01 0.10 -0.22 -0.04 1.99 1.82 2dk2A4 GLU 77 HG2 -0.01 0.09 -0.40 -0.04 2.34 1.98 2dk2A4 GLU 77 HG3 -0.01 -0.15 -0.09 -0.04 2.34 2.05 2dk2A4 GLU 78 H -0.00 0.13 0.07 -0.55 8.60 8.25 2dk2A4 GLU 78 HA -0.00 0.09 0.50 -0.75 4.29 4.12 2dk2A4 GLU 78 HB2 -0.00 -0.05 0.17 -0.04 2.09 2.17 2dk2A4 GLU 78 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 2dk2A4 GLU 78 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.23 2dk2A4 GLU 78 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 2dk2A4 ILE 79 H -0.01 0.32 0.45 -0.55 8.25 8.47 2dk2A4 ILE 79 HA -0.01 0.51 1.03 -0.75 4.18 4.97 2dk2A4 ILE 79 HB 0.01 0.02 0.03 -0.04 1.89 1.90 2dk2A4 ILE 79 HG12 -0.02 -0.14 -0.02 -0.04 1.49 1.26 2dk2A4 ILE 79 HG13 -0.01 0.09 0.34 -0.04 1.21 1.59 2dk2A4 ILE 79 HG23 -0.01 0.02 0.04 -0.04 0.93 0.93 2dk2A4 ILE 79 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 2dk2A4 GLU 80 H -0.01 0.73 0.34 -0.55 8.60 9.12 2dk2A4 GLU 80 HA 0.00 0.13 0.93 -0.75 4.29 4.60 2dk2A4 GLU 80 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 2dk2A4 GLU 80 HB3 0.00 -0.08 -0.05 -0.04 1.99 1.82 2dk2A4 GLU 80 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 2dk2A4 GLU 80 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2dk2A4 ILE 81 H 0.01 0.22 0.18 -0.55 8.25 8.12 2dk2A4 ILE 81 HA 0.02 0.25 0.84 -0.75 4.18 4.54 2dk2A4 ILE 81 HB 0.02 0.02 0.02 -0.04 1.89 1.91 2dk2A4 ILE 81 HG12 0.09 0.06 -0.25 -0.04 1.49 1.35 2dk2A4 ILE 81 HG13 0.03 -0.08 -0.74 -0.04 1.21 0.39 2dk2A4 ILE 81 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 2dk2A4 ILE 81 HD13 0.09 0.03 -0.39 -0.04 0.88 0.57 2dk2A4 VAL 82 H 0.08 0.61 0.22 -0.55 8.24 8.59 2dk2A4 VAL 82 HA 0.03 0.13 0.85 -0.75 4.13 4.38 2dk2A4 VAL 82 HB 0.04 0.04 0.04 -0.04 2.12 2.20 2dk2A4 VAL 82 HG13 0.05 0.00 -0.20 -0.04 0.97 0.78 2dk2A4 VAL 82 HG23 0.20 0.05 -0.02 -0.04 0.95 1.14 2dk2A4 LEU 83 H 0.01 0.13 0.11 -0.55 8.37 8.08 2dk2A4 LEU 83 HA 0.00 0.03 0.47 -0.75 4.35 4.10 2dk2A4 LEU 83 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 2dk2A4 LEU 83 HB3 -0.02 0.22 -0.00 -0.04 1.64 1.79 2dk2A4 LEU 83 HG -0.02 -0.08 0.01 -0.04 1.64 1.51 2dk2A4 LEU 83 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.63 2dk2A4 LEU 83 HD23 -0.04 0.05 -0.06 -0.04 0.89 0.81 2dk2A4 ALA 84 H 0.01 0.36 0.36 -0.55 8.40 8.59 2dk2A4 ALA 84 HA -0.10 0.05 0.76 -0.75 4.34 4.30 2dk2A4 ALA 84 HB3 -0.01 0.04 0.04 -0.04 1.41 1.45 2dk2A4 LYS 85 H -0.09 0.09 0.18 -0.55 8.42 8.05 2dk2A4 LYS 85 HA -0.04 0.08 0.48 -0.75 4.32 4.09 2dk2A4 LYS 85 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 2dk2A4 LYS 85 HB3 -0.05 -0.03 0.11 -0.04 1.79 1.78 2dk2A4 LYS 85 HG2 -0.09 -0.08 0.09 -0.04 1.46 1.34 2dk2A4 LYS 85 HG3 -0.06 0.09 -0.06 -0.04 1.46 1.39 2dk2A4 LYS 85 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.63 2dk2A4 LYS 85 HD3 -0.09 -0.01 0.07 -0.04 1.68 1.61 2dk2A4 LYS 85 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.85 2dk2A4 LYS 85 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 2dk2A4 PRO 86 HA -0.04 0.09 0.38 -0.51 4.44 4.37 2dk2A4 PRO 86 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.24 2dk2A4 PRO 86 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.03 2dk2A4 PRO 86 HG2 -0.02 0.00 -0.06 -0.04 2.03 1.90 2dk2A4 PRO 86 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 2dk2A4 PRO 86 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 2dk2A4 PRO 86 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 2dk2A4 PRO 87 HA -0.04 0.03 0.43 -0.51 4.44 4.36 2dk2A4 PRO 87 HB2 -0.02 0.08 0.08 -0.04 2.28 2.37 2dk2A4 PRO 87 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 2dk2A4 PRO 87 HG2 -0.02 0.02 0.12 -0.04 2.03 2.11 2dk2A4 PRO 87 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dk2A4 PRO 87 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 2dk2A4 PRO 87 HD3 -0.04 0.13 0.16 -0.04 3.65 3.86 2dk2A4 ASP 88 H -0.03 0.15 0.20 -0.55 8.40 8.17 2dk2A4 ASP 88 HA -0.02 0.01 0.28 -0.75 4.63 4.15 2dk2A4 ASP 88 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 2dk2A4 ASP 88 HB3 -0.02 0.09 -0.07 -0.04 2.70 2.67 2dk2A4 LYS 89 H -0.01 0.05 0.12 -0.55 8.42 8.02 2dk2A4 LYS 89 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2dk2A4 LYS 89 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.92 2dk2A4 LYS 89 HB3 -0.01 0.12 -0.00 -0.04 1.79 1.86 2dk2A4 LYS 89 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 2dk2A4 LYS 89 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 2dk2A4 LYS 89 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2dk2A4 LYS 89 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 2dk2A4 LYS 89 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2dk2A4 LYS 89 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 2dk2A4 LYS 90 H -0.01 0.05 0.21 -0.55 8.42 8.12 2dk2A4 LYS 90 HA -0.01 0.02 0.37 -0.75 4.32 3.94 2dk2A4 LYS 90 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.97 2dk2A4 LYS 90 HB3 -0.01 0.12 0.01 -0.04 1.79 1.88 2dk2A4 LYS 90 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.48 2dk2A4 LYS 90 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 2dk2A4 LYS 90 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2dk2A4 LYS 90 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 2dk2A4 LYS 90 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2dk2A4 LYS 90 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 2dk2A4 ARG 91 H -0.01 0.02 0.14 -0.55 8.46 8.06 2dk2A4 ARG 91 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2dk2A4 ARG 91 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.92 2dk2A4 ARG 91 HB3 -0.00 0.08 0.02 -0.04 1.80 1.86 2dk2A4 ARG 91 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 2dk2A4 ARG 91 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 2dk2A4 ARG 91 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 2dk2A4 ARG 91 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2dk2A4 SER 92 H -0.00 0.12 0.19 -0.55 8.46 8.22 2dk2A4 SER 92 HA -0.00 0.22 0.95 -0.75 4.49 4.89 2dk2A4 SER 92 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 2dk2A4 SER 92 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 2dk2A4 GLY 93 H -0.00 0.21 0.19 -0.55 8.43 8.27 2dk2A4 GLY 93 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 2dk2A4 GLY 93 HA3 -0.00 0.18 0.72 -0.51 4.01 4.39 2dk2A4 PRO 94 HA -0.00 0.05 0.43 -0.51 4.44 4.41 2dk2A4 PRO 94 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.29 2dk2A4 PRO 94 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dk2A4 PRO 94 HG2 -0.00 0.07 -0.03 -0.04 2.03 2.03 2dk2A4 PRO 94 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2dk2A4 PRO 94 HD2 -0.00 0.16 0.20 -0.04 3.68 4.00 2dk2A4 PRO 94 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2dk2A4 SER 95 H -0.00 -0.03 0.15 -0.55 8.46 8.03 2dk2A4 SER 95 HA -0.00 0.07 0.40 -0.75 4.49 4.20 2dk2A4 SER 95 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2dk2A4 SER 95 HB3 -0.00 0.23 0.04 -0.04 3.93 4.16 2dk2A4 SER 96 H -0.00 -0.02 0.16 -0.55 8.46 8.05 2dk2A4 SER 96 HA -0.00 0.00 0.34 -0.75 4.49 4.08 2dk2A4 SER 96 HB2 -0.00 -0.06 -0.34 -0.04 3.95 3.51 2dk2A4 SER 96 HB3 -0.00 0.15 0.11 -0.04 3.93 4.15 2dk2A4 GLY 97 H -0.00 0.11 0.08 -0.55 8.43 8.07 2dk2A4 GLY 97 HA2 -0.00 0.11 0.16 -0.51 4.01 3.77 2dk2A4 GLY 97 HA3 -0.00 0.18 0.40 -0.51 4.01 4.08