============================================================================= 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 4.693 2.412 7.306 -99.200 -91.000 PHE 36 1.000 2.384 -0.604 -4.212 -99.200 -91.000 PHE 39 1.000 -3.148 -0.435 -8.846 -99.200 -91.000 TYR 51 0.840 8.414 0.178 8.085 -99.200 -91.000 PHE 53 1.000 9.166 4.497 4.857 -99.200 -91.000 HIS 55 0.900 8.912 8.990 -1.691 -99.200 -91.000 PHE 56 1.000 2.488 5.231 -6.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk2A12 GLY 1 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2dk2A12 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.57 2dk2A12 SER 2 H -0.00 0.16 0.09 -0.55 8.46 8.16 2dk2A12 SER 2 HA -0.00 -0.22 0.36 -0.75 4.49 3.87 2dk2A12 SER 2 HB2 -0.00 0.28 0.15 -0.04 3.95 4.34 2dk2A12 SER 2 HB3 -0.00 -0.10 0.21 -0.04 3.93 4.00 2dk2A12 SER 3 H -0.00 0.06 -0.16 -0.55 8.46 7.82 2dk2A12 SER 3 HA -0.00 0.19 0.41 -0.75 4.49 4.33 2dk2A12 SER 3 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 2dk2A12 SER 3 HB3 -0.00 0.06 0.01 -0.04 3.93 3.95 2dk2A12 GLY 4 H -0.00 -0.04 -0.31 -0.55 8.43 7.53 2dk2A12 GLY 4 HA2 -0.00 0.21 0.61 -0.51 4.01 4.32 2dk2A12 GLY 4 HA3 -0.00 0.05 0.27 -0.51 4.01 3.81 2dk2A12 SER 5 H -0.00 0.22 -0.20 -0.55 8.46 7.93 2dk2A12 SER 5 HA -0.00 -0.02 0.30 -0.75 4.49 4.01 2dk2A12 SER 5 HB2 -0.00 0.09 -0.40 -0.04 3.95 3.60 2dk2A12 SER 5 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 2dk2A12 SER 6 H -0.00 -0.01 0.06 -0.55 8.46 7.96 2dk2A12 SER 6 HA -0.01 0.31 0.91 -0.75 4.49 4.95 2dk2A12 SER 6 HB2 -0.00 -0.21 0.09 -0.04 3.95 3.78 2dk2A12 SER 6 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.94 2dk2A12 GLY 7 H -0.01 0.03 0.15 -0.55 8.43 8.06 2dk2A12 GLY 7 HA2 -0.01 0.16 0.80 -0.51 4.01 4.45 2dk2A12 GLY 7 HA3 -0.01 0.09 0.27 -0.51 4.01 3.84 2dk2A12 ASP 8 H -0.01 0.16 0.13 -0.55 8.40 8.13 2dk2A12 ASP 8 HA -0.01 0.28 0.81 -0.75 4.63 4.95 2dk2A12 ASP 8 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 2dk2A12 ASP 8 HB3 -0.01 -0.18 0.10 -0.04 2.70 2.58 2dk2A12 PRO 9 HA -0.01 0.15 0.41 -0.51 4.44 4.48 2dk2A12 PRO 9 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 2dk2A12 PRO 9 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 2dk2A12 PRO 9 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 2dk2A12 PRO 9 HG3 -0.00 0.12 0.09 -0.04 2.03 2.19 2dk2A12 PRO 9 HD2 -0.00 0.07 0.26 -0.04 3.68 3.97 2dk2A12 PRO 9 HD3 -0.01 0.25 0.23 -0.04 3.65 4.09 2dk2A12 GLU 10 H -0.01 0.11 -0.19 -0.55 8.60 7.97 2dk2A12 GLU 10 HA -0.00 0.18 0.55 -0.75 4.29 4.26 2dk2A12 GLU 10 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 2dk2A12 GLU 10 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 2dk2A12 GLU 10 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.22 2dk2A12 GLU 10 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2dk2A12 VAL 11 H -0.01 0.03 -0.20 -0.55 8.24 7.51 2dk2A12 VAL 11 HA -0.01 0.16 0.55 -0.75 4.13 4.08 2dk2A12 VAL 11 HB -0.01 -0.01 0.08 -0.04 2.12 2.15 2dk2A12 VAL 11 HG13 -0.01 0.00 0.06 -0.04 0.97 0.99 2dk2A12 VAL 11 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2dk2A12 MET 12 H -0.01 0.21 -0.26 -0.55 8.47 7.87 2dk2A12 MET 12 HA -0.02 0.13 0.60 -0.75 4.52 4.48 2dk2A12 MET 12 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 2dk2A12 MET 12 HB3 -0.02 0.01 -0.02 -0.04 2.03 1.96 2dk2A12 MET 12 HG2 -0.01 -0.09 -0.10 -0.04 2.63 2.39 2dk2A12 MET 12 HG3 -0.01 0.01 -0.16 -0.04 2.56 2.36 2dk2A12 MET 12 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 2dk2A12 ALA 13 H -0.01 0.13 -0.40 -0.55 8.40 7.57 2dk2A12 ALA 13 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2dk2A12 ALA 13 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 2dk2A12 LYS 14 H -0.01 0.08 -0.58 -0.55 8.42 7.36 2dk2A12 LYS 14 HA -0.00 0.00 0.34 -0.75 4.32 3.91 2dk2A12 LYS 14 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 2dk2A12 LYS 14 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.80 2dk2A12 LYS 14 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.40 2dk2A12 LYS 14 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2dk2A12 LYS 14 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2dk2A12 LYS 14 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 2dk2A12 LYS 14 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2dk2A12 LYS 14 HE3 -0.01 0.01 -0.20 -0.04 2.99 2.75 2dk2A12 VAL 15 H -0.01 0.12 -0.13 -0.55 8.24 7.66 2dk2A12 VAL 15 HA -0.02 -0.02 0.42 -0.75 4.13 3.76 2dk2A12 VAL 15 HB -0.02 0.01 0.12 -0.04 2.12 2.18 2dk2A12 VAL 15 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 2dk2A12 VAL 15 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.84 2dk2A12 LYS 16 H -0.02 0.10 0.18 -0.55 8.42 8.13 2dk2A12 LYS 16 HA -0.03 0.15 0.71 -0.75 4.32 4.40 2dk2A12 LYS 16 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2dk2A12 LYS 16 HB3 0.01 0.13 -0.19 -0.04 1.79 1.70 2dk2A12 LYS 16 HG2 0.02 0.10 0.01 -0.04 1.46 1.55 2dk2A12 LYS 16 HG3 0.03 -0.04 -0.10 -0.04 1.46 1.31 2dk2A12 LYS 16 HD2 0.10 -0.03 -0.02 -0.04 1.69 1.70 2dk2A12 LYS 16 HD3 0.08 -0.00 -0.10 -0.04 1.68 1.62 2dk2A12 LYS 16 HE2 0.03 0.14 -0.02 -0.04 2.99 3.10 2dk2A12 LYS 16 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2dk2A12 VAL 17 H -0.03 0.15 0.07 -0.55 8.24 7.88 2dk2A12 VAL 17 HA -0.06 0.25 1.08 -0.75 4.13 4.65 2dk2A12 VAL 17 HB -0.03 0.02 0.17 -0.04 2.12 2.24 2dk2A12 VAL 17 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 2dk2A12 VAL 17 HG23 -0.19 0.00 -0.09 -0.04 0.95 0.63 2dk2A12 LEU 18 H 0.03 0.28 0.17 -0.55 8.37 8.30 2dk2A12 LEU 18 HA 0.03 0.08 0.75 -0.75 4.35 4.45 2dk2A12 LEU 18 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.66 2dk2A12 LEU 18 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 2dk2A12 LEU 18 HG -0.09 -0.01 -0.06 -0.04 1.64 1.43 2dk2A12 LEU 18 HD13 -0.17 0.02 0.02 -0.04 0.93 0.77 2dk2A12 LEU 18 HD23 -0.10 0.03 -0.23 -0.04 0.89 0.55 2dk2A12 PHE 19 H 0.15 0.51 0.33 -0.55 8.34 8.78 2dk2A12 PHE 19 HA -0.07 0.19 0.86 -0.75 4.62 4.84 2dk2A12 PHE 19 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.15 2dk2A12 PHE 19 HB3 -0.06 -0.01 0.20 -0.04 3.06 3.14 2dk2A12 PHE 19 HD2 -0.16 0.00 -0.04 -0.04 7.28 7.04 2dk2A12 PHE 19 HE2 -0.80 -0.02 -0.08 -0.04 7.38 6.44 2dk2A12 PHE 19 HZ -1.85 -0.03 -0.07 -0.04 7.32 5.33 2dk2A12 VAL 20 H -0.22 0.37 0.25 -0.55 8.24 8.10 2dk2A12 VAL 20 HA -0.06 0.24 0.94 -0.75 4.13 4.49 2dk2A12 VAL 20 HB -0.07 -0.10 0.19 -0.04 2.12 2.10 2dk2A12 VAL 20 HG13 0.08 0.06 -0.05 -0.04 0.97 1.03 2dk2A12 VAL 20 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 2dk2A12 ARG 21 H -0.11 0.39 0.18 -0.55 8.46 8.38 2dk2A12 ARG 21 HA -0.16 0.11 0.79 -0.75 4.34 4.33 2dk2A12 ARG 21 HB2 -0.07 0.03 -0.03 -0.04 1.90 1.79 2dk2A12 ARG 21 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.72 2dk2A12 ARG 21 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 2dk2A12 ARG 21 HG3 -0.33 0.02 -0.15 -0.04 1.67 1.16 2dk2A12 ARG 21 HD2 0.19 0.01 -0.05 -0.04 3.22 3.32 2dk2A12 ARG 21 HD3 0.07 0.03 -0.06 -0.04 3.22 3.22 2dk2A12 ASN 22 H -0.03 0.03 0.04 -0.55 8.53 8.03 2dk2A12 ASN 22 HA -0.02 -0.03 0.42 -0.75 4.76 4.38 2dk2A12 ASN 22 HB2 -0.01 0.00 -0.04 -0.04 2.88 2.79 2dk2A12 ASN 22 HB3 -0.01 0.24 0.27 -0.04 2.79 3.25 2dk2A12 ASN 22 HD21 -0.00 -0.09 -0.25 -0.04 7.03 6.64 2dk2A12 ASN 22 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 2dk2A12 LEU 23 H -0.04 0.28 0.16 -0.55 8.37 8.21 2dk2A12 LEU 23 HA -0.01 0.17 0.74 -0.75 4.35 4.49 2dk2A12 LEU 23 HB2 -0.06 0.26 -0.02 -0.04 1.64 1.78 2dk2A12 LEU 23 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 2dk2A12 LEU 23 HG 0.00 -0.09 -0.10 -0.04 1.64 1.42 2dk2A12 LEU 23 HD13 -0.05 0.07 -0.47 -0.04 0.93 0.44 2dk2A12 LEU 23 HD23 -0.05 -0.03 -0.30 -0.04 0.89 0.47 2dk2A12 ALA 24 H -0.01 0.11 0.09 -0.55 8.40 8.04 2dk2A12 ALA 24 HA -0.01 0.21 0.87 -0.75 4.34 4.65 2dk2A12 ALA 24 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 2dk2A12 THR 25 H -0.01 0.17 0.17 -0.55 8.28 8.06 2dk2A12 THR 25 HA -0.02 0.20 0.58 -0.75 4.39 4.40 2dk2A12 THR 25 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 2dk2A12 THR 25 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2dk2A12 THR 26 H -0.01 -0.01 -0.01 -0.55 8.28 7.70 2dk2A12 THR 26 HA -0.00 0.12 0.47 -0.75 4.39 4.23 2dk2A12 THR 26 HB -0.00 0.01 -0.02 -0.04 4.32 4.27 2dk2A12 THR 26 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 2dk2A12 VAL 27 H -0.00 -0.05 -0.41 -0.55 8.24 7.23 2dk2A12 VAL 27 HA 0.00 0.05 0.45 -0.75 4.13 3.88 2dk2A12 VAL 27 HB 0.01 -0.09 0.06 -0.04 2.12 2.06 2dk2A12 VAL 27 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2dk2A12 VAL 27 HG23 0.00 0.01 -0.11 -0.04 0.95 0.80 2dk2A12 THR 28 H 0.01 0.05 0.20 -0.55 8.28 7.99 2dk2A12 THR 28 HA 0.00 0.36 0.90 -0.75 4.39 4.90 2dk2A12 THR 28 HB 0.00 0.22 -0.03 -0.04 4.32 4.47 2dk2A12 THR 28 HG23 0.01 -0.07 0.03 -0.04 1.22 1.14 2dk2A12 GLU 29 H 0.01 0.29 0.15 -0.55 8.60 8.49 2dk2A12 GLU 29 HA 0.02 0.08 0.30 -0.75 4.29 3.94 2dk2A12 GLU 29 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2dk2A12 GLU 29 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 2dk2A12 GLU 29 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 2dk2A12 GLU 29 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2dk2A12 GLU 30 H 0.01 0.05 -0.43 -0.55 8.60 7.69 2dk2A12 GLU 30 HA 0.02 0.14 0.41 -0.75 4.29 4.11 2dk2A12 GLU 30 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2dk2A12 GLU 30 HB3 0.01 0.07 -0.09 -0.04 1.99 1.94 2dk2A12 GLU 30 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 2dk2A12 GLU 30 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2dk2A12 ILE 31 H 0.02 0.18 -0.18 -0.55 8.25 7.73 2dk2A12 ILE 31 HA 0.03 0.14 0.48 -0.75 4.18 4.07 2dk2A12 ILE 31 HB 0.02 0.04 0.19 -0.04 1.89 2.11 2dk2A12 ILE 31 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 2dk2A12 ILE 31 HG13 0.01 -0.08 0.09 -0.04 1.21 1.19 2dk2A12 ILE 31 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 2dk2A12 ILE 31 HD13 0.01 0.03 0.08 -0.04 0.88 0.96 2dk2A12 LEU 32 H 0.05 0.43 -0.02 -0.55 8.37 8.28 2dk2A12 LEU 32 HA 0.14 0.05 0.34 -0.75 4.35 4.13 2dk2A12 LEU 32 HB2 0.07 0.04 0.00 -0.04 1.64 1.72 2dk2A12 LEU 32 HB3 0.16 0.02 -0.04 -0.04 1.64 1.75 2dk2A12 LEU 32 HG 0.06 -0.07 -0.03 -0.04 1.64 1.56 2dk2A12 LEU 32 HD13 0.03 0.01 -0.21 -0.04 0.93 0.71 2dk2A12 LEU 32 HD23 0.13 0.02 -0.06 -0.04 0.89 0.94 2dk2A12 GLU 33 H 0.06 0.30 -0.64 -0.55 8.60 7.78 2dk2A12 GLU 33 HA 0.07 0.02 0.43 -0.75 4.29 4.06 2dk2A12 GLU 33 HB2 0.03 0.16 0.16 -0.04 2.09 2.40 2dk2A12 GLU 33 HB3 0.03 0.00 -0.03 -0.04 1.99 1.95 2dk2A12 GLU 33 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2dk2A12 GLU 33 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2dk2A12 LYS 34 H 0.07 0.39 -0.32 -0.55 8.42 8.00 2dk2A12 LYS 34 HA 0.05 0.11 0.72 -0.75 4.32 4.44 2dk2A12 LYS 34 HB2 0.03 0.12 0.22 -0.04 1.87 2.20 2dk2A12 LYS 34 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 2dk2A12 LYS 34 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2dk2A12 LYS 34 HG3 0.02 -0.00 0.01 -0.04 1.46 1.46 2dk2A12 LYS 34 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2dk2A12 LYS 34 HD3 0.02 0.09 0.01 -0.04 1.68 1.76 2dk2A12 LYS 34 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2dk2A12 LYS 34 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2dk2A12 SER 35 H 0.09 0.41 -0.06 -0.55 8.46 8.35 2dk2A12 SER 35 HA 0.00 0.08 0.41 -0.75 4.49 4.23 2dk2A12 SER 35 HB2 -0.05 0.06 0.01 -0.04 3.95 3.92 2dk2A12 SER 35 HB3 -0.08 -0.01 0.03 -0.04 3.93 3.84 2dk2A12 PHE 36 H 0.29 0.27 -0.27 -0.55 8.34 8.07 2dk2A12 PHE 36 HA 0.34 0.18 0.71 -0.75 4.62 5.09 2dk2A12 PHE 36 HB2 0.05 0.07 0.08 -0.04 3.15 3.32 2dk2A12 PHE 36 HB3 0.22 0.00 -0.02 -0.04 3.06 3.22 2dk2A12 PHE 36 HD2 0.18 0.13 0.01 -0.04 7.28 7.56 2dk2A12 PHE 36 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 2dk2A12 PHE 36 HZ 0.02 0.01 -0.11 -0.04 7.32 7.20 2dk2A12 SER 37 H 0.19 0.17 -0.26 -0.55 8.46 8.02 2dk2A12 SER 37 HA 0.12 0.18 0.40 -0.75 4.49 4.44 2dk2A12 SER 37 HB2 0.05 0.09 0.25 -0.04 3.95 4.31 2dk2A12 SER 37 HB3 0.07 -0.01 0.23 -0.04 3.93 4.17 2dk2A12 GLU 38 H 0.10 0.20 -0.73 -0.55 8.60 7.63 2dk2A12 GLU 38 HA -0.02 0.01 0.28 -0.75 4.29 3.80 2dk2A12 GLU 38 HB2 -0.14 0.09 -0.07 -0.04 2.09 1.93 2dk2A12 GLU 38 HB3 -0.19 -0.04 0.02 -0.04 1.99 1.73 2dk2A12 GLU 38 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2dk2A12 GLU 38 HG3 -0.01 0.15 0.07 -0.04 2.34 2.50 2dk2A12 PHE 39 H 0.32 0.48 -0.47 -0.55 8.34 8.12 2dk2A12 PHE 39 HA 0.06 0.09 0.65 -0.75 4.62 4.67 2dk2A12 PHE 39 HB2 0.23 0.15 0.18 -0.04 3.15 3.67 2dk2A12 PHE 39 HB3 0.12 -0.06 -0.06 -0.04 3.06 3.02 2dk2A12 PHE 39 HD2 0.03 0.03 0.02 -0.04 7.28 7.31 2dk2A12 PHE 39 HE2 -0.06 0.01 0.02 -0.04 7.38 7.31 2dk2A12 PHE 39 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 2dk2A12 GLY 40 H 0.37 0.37 0.07 -0.55 8.43 8.69 2dk2A12 GLY 40 HA2 0.16 0.10 0.55 -0.51 4.01 4.30 2dk2A12 GLY 40 HA3 0.27 -0.06 0.23 -0.51 4.01 3.94 2dk2A12 LYS 41 H 0.10 0.11 0.11 -0.55 8.42 8.19 2dk2A12 LYS 41 HA 0.04 0.03 0.45 -0.75 4.32 4.09 2dk2A12 LYS 41 HB2 0.06 -0.08 0.21 -0.04 1.87 2.02 2dk2A12 LYS 41 HB3 0.03 0.11 0.08 -0.04 1.79 1.96 2dk2A12 LYS 41 HG2 0.04 0.01 0.09 -0.04 1.46 1.56 2dk2A12 LYS 41 HG3 0.03 -0.02 0.07 -0.04 1.46 1.51 2dk2A12 LYS 41 HD2 0.02 0.05 0.07 -0.04 1.69 1.79 2dk2A12 LYS 41 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2dk2A12 LYS 41 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2dk2A12 LYS 41 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2dk2A12 LEU 42 H -0.03 0.09 0.33 -0.55 8.37 8.21 2dk2A12 LEU 42 HA -0.44 0.06 0.48 -0.75 4.35 3.69 2dk2A12 LEU 42 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 2dk2A12 LEU 42 HB3 -0.24 -0.11 0.10 -0.04 1.64 1.36 2dk2A12 LEU 42 HG -0.03 0.09 0.05 -0.04 1.64 1.70 2dk2A12 LEU 42 HD13 0.01 -0.07 0.09 -0.04 0.93 0.92 2dk2A12 LEU 42 HD23 -0.69 0.04 -0.06 -0.04 0.89 0.14 2dk2A12 GLU 43 H -0.23 0.59 0.30 -0.55 8.60 8.72 2dk2A12 GLU 43 HA -0.03 0.20 0.81 -0.75 4.29 4.52 2dk2A12 GLU 43 HB2 0.01 -0.05 -0.60 -0.04 2.09 1.41 2dk2A12 GLU 43 HB3 0.02 -0.01 -0.15 -0.04 1.99 1.82 2dk2A12 GLU 43 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 2dk2A12 GLU 43 HG3 0.05 0.08 -0.34 -0.04 2.34 2.08 2dk2A12 ARG 44 H -0.05 0.12 0.24 -0.55 8.46 8.21 2dk2A12 ARG 44 HA -0.03 0.05 0.43 -0.75 4.34 4.04 2dk2A12 ARG 44 HB2 -0.06 0.01 -0.48 -0.04 1.90 1.33 2dk2A12 ARG 44 HB3 -0.03 -0.00 -0.10 -0.04 1.80 1.63 2dk2A12 ARG 44 HG2 -0.02 -0.04 0.13 -0.04 1.67 1.70 2dk2A12 ARG 44 HG3 -0.03 0.16 0.21 -0.04 1.67 1.96 2dk2A12 ARG 44 HD2 -0.06 -0.03 -0.05 -0.04 3.22 3.03 2dk2A12 ARG 44 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2dk2A12 VAL 45 H 0.00 0.20 0.20 -0.55 8.24 8.10 2dk2A12 VAL 45 HA 0.05 0.41 1.16 -0.75 4.13 4.99 2dk2A12 VAL 45 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 2dk2A12 VAL 45 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2dk2A12 VAL 45 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2dk2A12 LYS 46 H 0.09 0.36 0.24 -0.55 8.42 8.56 2dk2A12 LYS 46 HA 0.05 0.10 0.82 -0.75 4.32 4.54 2dk2A12 LYS 46 HB2 0.12 0.05 -0.19 -0.04 1.87 1.81 2dk2A12 LYS 46 HB3 0.21 -0.04 -0.00 -0.04 1.79 1.91 2dk2A12 LYS 46 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 2dk2A12 LYS 46 HG3 0.07 0.01 -0.04 -0.04 1.46 1.46 2dk2A12 LYS 46 HD2 0.04 -0.06 0.14 -0.04 1.69 1.76 2dk2A12 LYS 46 HD3 0.04 0.13 0.06 -0.04 1.68 1.87 2dk2A12 LYS 46 HE2 0.04 -0.00 0.00 -0.04 2.99 2.98 2dk2A12 LYS 46 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2dk2A12 LYS 47 H 0.03 0.16 0.12 -0.55 8.42 8.18 2dk2A12 LYS 47 HA -0.03 0.17 0.77 -0.75 4.32 4.47 2dk2A12 LYS 47 HB2 -0.00 -0.11 0.12 -0.04 1.87 1.83 2dk2A12 LYS 47 HB3 -0.02 0.01 0.20 -0.04 1.79 1.94 2dk2A12 LYS 47 HG2 -0.05 0.05 -0.08 -0.04 1.46 1.34 2dk2A12 LYS 47 HG3 -0.05 0.09 -0.04 -0.04 1.46 1.42 2dk2A12 LYS 47 HD2 -0.01 -0.17 -0.10 -0.04 1.69 1.37 2dk2A12 LYS 47 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2dk2A12 LYS 47 HE2 -0.04 0.06 -0.11 -0.04 2.99 2.87 2dk2A12 LYS 47 HE3 -0.01 -0.11 -0.19 -0.04 2.99 2.63 2dk2A12 LEU 48 H -0.11 0.36 0.23 -0.55 8.37 8.30 2dk2A12 LEU 48 HA -0.07 0.10 0.95 -0.75 4.35 4.57 2dk2A12 LEU 48 HB2 0.11 -0.01 -0.00 -0.04 1.64 1.69 2dk2A12 LEU 48 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.59 2dk2A12 LEU 48 HG 0.35 0.00 -0.10 -0.04 1.64 1.84 2dk2A12 LEU 48 HD13 0.08 0.03 -0.00 -0.04 0.93 0.99 2dk2A12 LEU 48 HD23 0.15 0.06 -0.50 -0.04 0.89 0.56 2dk2A12 LYS 49 H -0.19 0.11 0.07 -0.55 8.42 7.86 2dk2A12 LYS 49 HA -0.21 0.04 0.32 -0.75 4.32 3.71 2dk2A12 LYS 49 HB2 -1.53 0.14 0.15 -0.04 1.87 0.60 2dk2A12 LYS 49 HB3 -0.31 -0.10 0.21 -0.04 1.79 1.55 2dk2A12 LYS 49 HG2 -0.28 -0.07 -0.48 -0.04 1.46 0.58 2dk2A12 LYS 49 HG3 -0.06 0.03 -0.09 -0.04 1.46 1.31 2dk2A12 LYS 49 HD2 -0.10 0.00 0.06 -0.04 1.69 1.61 2dk2A12 LYS 49 HD3 -0.07 0.00 0.01 -0.04 1.68 1.58 2dk2A12 LYS 49 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2dk2A12 LYS 49 HE3 0.07 0.02 -0.03 -0.04 2.99 3.00 2dk2A12 ASP 50 H -0.24 0.11 0.18 -0.55 8.40 7.90 2dk2A12 ASP 50 HA -0.12 0.09 0.38 -0.75 4.63 4.23 2dk2A12 ASP 50 HB2 -0.02 -0.00 0.14 -0.04 2.71 2.79 2dk2A12 ASP 50 HB3 -0.04 -0.07 0.18 -0.04 2.70 2.73 2dk2A12 TYR 51 H -0.75 0.00 -0.45 -0.55 8.29 6.54 2dk2A12 TYR 51 HA -0.28 0.23 0.97 -0.75 4.56 4.72 2dk2A12 TYR 51 HB2 -1.03 0.02 0.10 -0.04 3.06 2.11 2dk2A12 TYR 51 HB3 -0.59 -0.18 -0.02 -0.04 2.98 2.16 2dk2A12 TYR 51 HD2 -0.41 -0.05 -0.16 -0.04 7.15 6.49 2dk2A12 TYR 51 HE2 -0.02 -0.06 -0.08 -0.04 6.85 6.65 2dk2A12 ALA 52 H -0.27 0.43 0.34 -0.55 8.40 8.35 2dk2A12 ALA 52 HA -0.12 0.06 0.93 -0.75 4.34 4.45 2dk2A12 ALA 52 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 2dk2A12 PHE 53 H 0.10 0.57 0.33 -0.55 8.34 8.78 2dk2A12 PHE 53 HA 0.07 0.23 1.08 -0.75 4.62 5.24 2dk2A12 PHE 53 HB2 0.12 -0.04 0.16 -0.04 3.15 3.35 2dk2A12 PHE 53 HB3 0.13 0.03 0.00 -0.04 3.06 3.18 2dk2A12 PHE 53 HD2 0.16 0.01 -0.02 -0.04 7.28 7.39 2dk2A12 PHE 53 HE2 0.22 -0.01 -0.08 -0.04 7.38 7.48 2dk2A12 PHE 53 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.28 2dk2A12 VAL 54 H 0.07 0.33 0.24 -0.55 8.24 8.33 2dk2A12 VAL 54 HA 0.03 0.35 1.24 -0.75 4.13 4.98 2dk2A12 VAL 54 HB -0.24 0.02 0.11 -0.04 2.12 1.96 2dk2A12 VAL 54 HG13 -0.40 -0.02 -0.03 -0.04 0.97 0.48 2dk2A12 VAL 54 HG23 -0.20 -0.03 -0.18 -0.04 0.95 0.50 2dk2A12 HIS 55 H 0.03 0.40 0.40 -0.55 8.41 8.70 2dk2A12 HIS 55 HA 0.09 0.26 1.06 -0.75 4.63 5.30 2dk2A12 HIS 55 HB2 -0.04 -0.07 0.12 -0.04 3.26 3.25 2dk2A12 HIS 55 HB3 0.01 0.09 0.03 -0.04 3.20 3.28 2dk2A12 HIS 55 HD2 0.02 0.06 -0.28 -0.04 6.97 6.72 2dk2A12 HIS 55 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 2dk2A12 PHE 56 H 0.25 0.35 0.25 -0.55 8.34 8.64 2dk2A12 PHE 56 HA 0.05 0.14 0.94 -0.75 4.62 4.99 2dk2A12 PHE 56 HB2 0.01 0.19 0.09 -0.04 3.15 3.40 2dk2A12 PHE 56 HB3 0.03 -0.18 -0.03 -0.04 3.06 2.84 2dk2A12 PHE 56 HD2 -0.00 -0.04 -0.28 -0.04 7.28 6.92 2dk2A12 PHE 56 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 2dk2A12 PHE 56 HZ 0.17 -0.03 -0.05 -0.04 7.32 7.37 2dk2A12 GLU 57 H 0.16 0.31 0.10 -0.55 8.60 8.63 2dk2A12 GLU 57 HA 0.07 0.08 0.36 -0.75 4.29 4.05 2dk2A12 GLU 57 HB2 0.10 0.04 0.15 -0.04 2.09 2.34 2dk2A12 GLU 57 HB3 0.07 -0.04 -0.03 -0.04 1.99 1.96 2dk2A12 GLU 57 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 2dk2A12 GLU 57 HG3 0.05 0.07 0.05 -0.04 2.34 2.47 2dk2A12 ASP 58 H 0.17 0.03 -0.41 -0.55 8.40 7.65 2dk2A12 ASP 58 HA 0.06 0.26 0.52 -0.75 4.63 4.72 2dk2A12 ASP 58 HB2 0.06 0.04 -0.31 -0.04 2.71 2.46 2dk2A12 ASP 58 HB3 0.04 -0.24 0.03 -0.04 2.70 2.50 2dk2A12 ARG 59 H 0.02 0.18 0.17 -0.55 8.46 8.28 2dk2A12 ARG 59 HA -0.03 0.20 0.64 -0.75 4.34 4.40 2dk2A12 ARG 59 HB2 -0.01 0.32 0.12 -0.04 1.90 2.30 2dk2A12 ARG 59 HB3 -0.01 -0.14 0.21 -0.04 1.80 1.82 2dk2A12 ARG 59 HG2 -0.05 -0.14 0.02 -0.04 1.67 1.47 2dk2A12 ARG 59 HG3 -0.02 0.31 0.09 -0.04 1.67 2.01 2dk2A12 ARG 59 HD2 -0.03 -0.13 -0.35 -0.04 3.22 2.67 2dk2A12 ARG 59 HD3 -0.03 0.01 -0.14 -0.04 3.22 3.02 2dk2A12 GLY 60 H -0.00 0.13 0.06 -0.55 8.43 8.07 2dk2A12 GLY 60 HA2 -0.03 0.09 0.39 -0.51 4.01 3.94 2dk2A12 GLY 60 HA3 -0.00 0.11 0.30 -0.51 4.01 3.90 2dk2A12 ALA 61 H 0.02 0.06 -0.36 -0.55 8.40 7.57 2dk2A12 ALA 61 HA 0.04 0.12 0.23 -0.75 4.34 3.98 2dk2A12 ALA 61 HB3 0.25 0.02 -0.06 -0.04 1.41 1.58 2dk2A12 ALA 62 H -0.24 0.22 -0.76 -0.55 8.40 7.07 2dk2A12 ALA 62 HA -1.53 0.08 0.55 -0.75 4.34 2.69 2dk2A12 ALA 62 HB3 -0.33 0.04 0.02 -0.04 1.41 1.10 2dk2A12 VAL 63 H -0.18 0.65 0.11 -0.55 8.24 8.27 2dk2A12 VAL 63 HA -0.12 0.04 0.38 -0.75 4.13 3.67 2dk2A12 VAL 63 HB -0.07 -0.04 0.13 -0.04 2.12 2.10 2dk2A12 VAL 63 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 2dk2A12 VAL 63 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 2dk2A12 LYS 64 H -0.09 0.62 0.04 -0.55 8.42 8.44 2dk2A12 LYS 64 HA -0.03 0.03 0.31 -0.75 4.32 3.86 2dk2A12 LYS 64 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 2dk2A12 LYS 64 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 2dk2A12 LYS 64 HG2 0.09 -0.01 0.07 -0.04 1.46 1.56 2dk2A12 LYS 64 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.44 2dk2A12 LYS 64 HD2 0.16 0.01 -0.13 -0.04 1.69 1.68 2dk2A12 LYS 64 HD3 0.29 0.02 -0.44 -0.04 1.68 1.51 2dk2A12 LYS 64 HE2 0.28 0.08 -0.01 -0.04 2.99 3.31 2dk2A12 LYS 64 HE3 0.24 -0.03 -0.02 -0.04 2.99 3.13 2dk2A12 ALA 65 H -0.24 0.12 -0.98 -0.55 8.40 6.76 2dk2A12 ALA 65 HA -1.09 0.09 0.55 -0.75 4.34 3.13 2dk2A12 ALA 65 HB3 -0.25 0.06 0.11 -0.04 1.41 1.28 2dk2A12 MET 66 H -0.23 0.73 0.11 -0.55 8.47 8.53 2dk2A12 MET 66 HA -0.06 -0.06 0.29 -0.75 4.52 3.94 2dk2A12 MET 66 HB2 -0.05 -0.05 0.03 -0.04 2.15 2.03 2dk2A12 MET 66 HB3 -0.10 0.10 0.06 -0.04 2.03 2.05 2dk2A12 MET 66 HG2 -0.04 0.08 -0.31 -0.04 2.63 2.33 2dk2A12 MET 66 HG3 -0.01 -0.07 -0.09 -0.04 2.56 2.35 2dk2A12 MET 66 HE3 -0.05 0.02 -0.13 -0.04 2.10 1.90 2dk2A12 ASP 67 H -0.14 0.51 -0.57 -0.55 8.40 7.65 2dk2A12 ASP 67 HA -0.05 -0.02 0.30 -0.75 4.63 4.11 2dk2A12 ASP 67 HB2 -0.06 0.14 -0.01 -0.04 2.71 2.73 2dk2A12 ASP 67 HB3 -0.02 -0.03 -0.08 -0.04 2.70 2.53 2dk2A12 GLU 68 H -0.15 0.31 -0.22 -0.55 8.60 7.99 2dk2A12 GLU 68 HA 0.01 0.15 0.68 -0.75 4.29 4.38 2dk2A12 GLU 68 HB2 0.18 0.03 0.10 -0.04 2.09 2.36 2dk2A12 GLU 68 HB3 0.17 -0.04 -0.01 -0.04 1.99 2.07 2dk2A12 GLU 68 HG2 0.07 -0.06 -0.13 -0.04 2.34 2.18 2dk2A12 GLU 68 HG3 0.28 0.06 0.04 -0.04 2.34 2.68 2dk2A12 MET 69 H -0.29 0.64 0.06 -0.55 8.47 8.33 2dk2A12 MET 69 HA -0.08 -0.03 0.23 -0.75 4.52 3.90 2dk2A12 MET 69 HB2 -0.11 -0.06 -0.10 -0.04 2.15 1.84 2dk2A12 MET 69 HB3 -0.19 -0.09 -0.11 -0.04 2.03 1.59 2dk2A12 MET 69 HG2 -0.74 0.05 0.02 -0.04 2.63 1.92 2dk2A12 MET 69 HG3 -0.44 -0.13 -0.31 -0.04 2.56 1.63 2dk2A12 MET 69 HE3 -0.18 -0.02 -0.07 -0.04 2.10 1.80 2dk2A12 ASN 70 H -0.06 0.50 -0.45 -0.55 8.53 7.98 2dk2A12 ASN 70 HA -0.00 -0.19 0.34 -0.75 4.76 4.16 2dk2A12 ASN 70 HB2 -0.01 -0.11 0.07 -0.04 2.88 2.79 2dk2A12 ASN 70 HB3 -0.02 0.23 0.09 -0.04 2.79 3.04 2dk2A12 ASN 70 HD21 0.00 -0.15 0.11 -0.04 7.03 6.96 2dk2A12 ASN 70 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.64 2dk2A12 GLY 71 H -0.00 0.03 0.30 -0.55 8.43 8.21 2dk2A12 GLY 71 HA2 -0.00 -0.01 0.41 -0.51 4.01 3.90 2dk2A12 GLY 71 HA3 -0.00 0.12 0.77 -0.51 4.01 4.38 2dk2A12 LYS 72 H -0.01 0.08 0.22 -0.55 8.42 8.16 2dk2A12 LYS 72 HA -0.00 0.20 0.88 -0.75 4.32 4.64 2dk2A12 LYS 72 HB2 -0.03 0.16 0.10 -0.04 1.87 2.06 2dk2A12 LYS 72 HB3 -0.02 -0.15 -0.02 -0.04 1.79 1.56 2dk2A12 LYS 72 HG2 0.00 0.28 -0.26 -0.04 1.46 1.45 2dk2A12 LYS 72 HG3 0.00 -0.09 -0.08 -0.04 1.46 1.25 2dk2A12 LYS 72 HD2 0.00 -0.12 0.11 -0.04 1.69 1.63 2dk2A12 LYS 72 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 2dk2A12 LYS 72 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2dk2A12 LYS 72 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 2dk2A12 GLU 73 H -0.01 0.19 0.09 -0.55 8.60 8.32 2dk2A12 GLU 73 HA -0.01 0.25 0.95 -0.75 4.29 4.72 2dk2A12 GLU 73 HB2 -0.00 0.08 -0.10 -0.04 2.09 2.02 2dk2A12 GLU 73 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2dk2A12 GLU 73 HG2 -0.01 -0.17 -0.25 -0.04 2.34 1.87 2dk2A12 GLU 73 HG3 -0.00 0.03 -0.29 -0.04 2.34 2.03 2dk2A12 ILE 74 H -0.01 0.48 0.14 -0.55 8.25 8.31 2dk2A12 ILE 74 HA -0.01 0.14 0.93 -0.75 4.18 4.49 2dk2A12 ILE 74 HB -0.00 0.08 0.10 -0.04 1.89 2.03 2dk2A12 ILE 74 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 2dk2A12 ILE 74 HG13 -0.03 -0.03 -0.27 -0.04 1.21 0.84 2dk2A12 ILE 74 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.76 2dk2A12 ILE 74 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 2dk2A12 GLU 75 H -0.00 0.22 0.15 -0.55 8.60 8.42 2dk2A12 GLU 75 HA -0.00 0.06 0.30 -0.75 4.29 3.90 2dk2A12 GLU 75 HB2 0.00 -0.07 -0.26 -0.04 2.09 1.72 2dk2A12 GLU 75 HB3 -0.00 0.09 0.18 -0.04 1.99 2.22 2dk2A12 GLU 75 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 2dk2A12 GLU 75 HG3 -0.00 -0.11 -0.02 -0.04 2.34 2.16 2dk2A12 GLY 76 H -0.00 0.10 -0.42 -0.55 8.43 7.56 2dk2A12 GLY 76 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 2dk2A12 GLY 76 HA3 -0.00 0.06 0.31 -0.51 4.01 3.86 2dk2A12 GLU 77 H -0.00 0.32 -0.70 -0.55 8.60 7.67 2dk2A12 GLU 77 HA -0.00 0.13 0.90 -0.75 4.29 4.56 2dk2A12 GLU 77 HB2 -0.00 0.11 -0.00 -0.04 2.09 2.15 2dk2A12 GLU 77 HB3 -0.01 0.09 -0.23 -0.04 1.99 1.80 2dk2A12 GLU 77 HG2 -0.00 0.10 -0.22 -0.04 2.34 2.17 2dk2A12 GLU 77 HG3 -0.01 -0.16 -0.06 -0.04 2.34 2.07 2dk2A12 GLU 78 H -0.00 0.12 0.08 -0.55 8.60 8.25 2dk2A12 GLU 78 HA -0.00 0.06 0.49 -0.75 4.29 4.09 2dk2A12 GLU 78 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.19 2dk2A12 GLU 78 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 2dk2A12 GLU 78 HG2 -0.00 0.06 0.00 -0.04 2.34 2.36 2dk2A12 GLU 78 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 2dk2A12 ILE 79 H -0.00 0.26 0.46 -0.55 8.25 8.42 2dk2A12 ILE 79 HA -0.00 0.50 0.97 -0.75 4.18 4.89 2dk2A12 ILE 79 HB 0.01 0.01 0.08 -0.04 1.89 1.95 2dk2A12 ILE 79 HG12 -0.01 -0.19 -0.05 -0.04 1.49 1.21 2dk2A12 ILE 79 HG13 -0.00 0.07 0.23 -0.04 1.21 1.46 2dk2A12 ILE 79 HG23 0.00 0.06 0.07 -0.04 0.93 1.02 2dk2A12 ILE 79 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.68 2dk2A12 GLU 80 H -0.01 0.69 0.34 -0.55 8.60 9.08 2dk2A12 GLU 80 HA 0.01 0.14 0.98 -0.75 4.29 4.66 2dk2A12 GLU 80 HB2 0.00 0.05 -0.14 -0.04 2.09 1.96 2dk2A12 GLU 80 HB3 -0.00 -0.10 -0.07 -0.04 1.99 1.78 2dk2A12 GLU 80 HG2 0.01 -0.00 0.02 -0.04 2.34 2.34 2dk2A12 GLU 80 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 2dk2A12 ILE 81 H 0.02 0.24 0.20 -0.55 8.25 8.15 2dk2A12 ILE 81 HA 0.02 0.23 0.90 -0.75 4.18 4.58 2dk2A12 ILE 81 HB 0.03 0.02 -0.00 -0.04 1.89 1.89 2dk2A12 ILE 81 HG12 0.11 0.08 -0.24 -0.04 1.49 1.40 2dk2A12 ILE 81 HG13 0.04 -0.12 -0.66 -0.04 1.21 0.43 2dk2A12 ILE 81 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 2dk2A12 ILE 81 HD13 0.10 0.02 -0.35 -0.04 0.88 0.61 2dk2A12 VAL 82 H 0.07 0.61 0.27 -0.55 8.24 8.64 2dk2A12 VAL 82 HA 0.03 0.15 0.80 -0.75 4.13 4.37 2dk2A12 VAL 82 HB 0.05 0.02 0.05 -0.04 2.12 2.20 2dk2A12 VAL 82 HG13 0.05 0.03 -0.18 -0.04 0.97 0.82 2dk2A12 VAL 82 HG23 0.19 0.02 -0.09 -0.04 0.95 1.04 2dk2A12 LEU 83 H 0.02 0.16 0.12 -0.55 8.37 8.13 2dk2A12 LEU 83 HA 0.01 0.04 0.51 -0.75 4.35 4.15 2dk2A12 LEU 83 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 2dk2A12 LEU 83 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.58 2dk2A12 LEU 83 HG -0.01 -0.03 -0.03 -0.04 1.64 1.52 2dk2A12 LEU 83 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2dk2A12 LEU 83 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 2dk2A12 ALA 84 H 0.03 0.30 0.37 -0.55 8.40 8.55 2dk2A12 ALA 84 HA -0.13 0.03 0.53 -0.75 4.34 4.02 2dk2A12 ALA 84 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2dk2A12 LYS 85 H -0.10 0.18 0.27 -0.55 8.42 8.22 2dk2A12 LYS 85 HA -0.05 0.13 0.76 -0.75 4.32 4.41 2dk2A12 LYS 85 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 2dk2A12 LYS 85 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.72 2dk2A12 LYS 85 HG2 -0.08 -0.06 0.09 -0.04 1.46 1.37 2dk2A12 LYS 85 HG3 -0.05 -0.00 -0.02 -0.04 1.46 1.35 2dk2A12 LYS 85 HD2 -0.04 -0.04 0.04 -0.04 1.69 1.61 2dk2A12 LYS 85 HD3 -0.05 0.17 0.12 -0.04 1.68 1.88 2dk2A12 LYS 85 HE2 -0.10 -0.04 0.07 -0.04 2.99 2.88 2dk2A12 LYS 85 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.88 2dk2A12 PRO 86 HA -0.05 0.07 0.40 -0.51 4.44 4.34 2dk2A12 PRO 86 HB2 -0.03 0.14 0.03 -0.04 2.28 2.38 2dk2A12 PRO 86 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.04 2dk2A12 PRO 86 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 2dk2A12 PRO 86 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2dk2A12 PRO 86 HD2 -0.03 0.06 0.21 -0.04 3.68 3.87 2dk2A12 PRO 86 HD3 -0.04 0.15 0.21 -0.04 3.65 3.94 2dk2A12 PRO 87 HA -0.04 0.00 0.44 -0.51 4.44 4.33 2dk2A12 PRO 87 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.23 2dk2A12 PRO 87 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2dk2A12 PRO 87 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 2dk2A12 PRO 87 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 2dk2A12 PRO 87 HD2 -0.03 0.08 0.22 -0.04 3.68 3.90 2dk2A12 PRO 87 HD3 -0.05 0.13 0.18 -0.04 3.65 3.88 2dk2A12 ASP 88 H -0.03 0.04 0.07 -0.55 8.40 7.94 2dk2A12 ASP 88 HA -0.02 0.11 0.56 -0.75 4.63 4.52 2dk2A12 ASP 88 HB2 -0.02 0.12 -0.10 -0.04 2.71 2.67 2dk2A12 ASP 88 HB3 -0.02 -0.11 0.02 -0.04 2.70 2.55 2dk2A12 LYS 89 H -0.02 0.10 0.14 -0.55 8.42 8.09 2dk2A12 LYS 89 HA -0.01 0.03 0.38 -0.75 4.32 3.96 2dk2A12 LYS 89 HB2 -0.01 -0.00 -0.45 -0.04 1.87 1.36 2dk2A12 LYS 89 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.83 2dk2A12 LYS 89 HG2 -0.01 0.02 0.14 -0.04 1.46 1.57 2dk2A12 LYS 89 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 2dk2A12 LYS 89 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 2dk2A12 LYS 89 HD3 -0.01 -0.07 0.13 -0.04 1.68 1.69 2dk2A12 LYS 89 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2dk2A12 LYS 89 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2dk2A12 LYS 90 H -0.01 0.05 0.21 -0.55 8.42 8.11 2dk2A12 LYS 90 HA -0.01 0.18 0.77 -0.75 4.32 4.51 2dk2A12 LYS 90 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 2dk2A12 LYS 90 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 2dk2A12 LYS 90 HG2 -0.01 -0.20 0.15 -0.04 1.46 1.36 2dk2A12 LYS 90 HG3 -0.00 0.33 -0.10 -0.04 1.46 1.64 2dk2A12 LYS 90 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2dk2A12 LYS 90 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.61 2dk2A12 LYS 90 HE2 -0.00 0.09 -0.01 -0.04 2.99 3.02 2dk2A12 LYS 90 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2dk2A12 ARG 91 H -0.01 -0.15 0.10 -0.55 8.46 7.85 2dk2A12 ARG 91 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 2dk2A12 ARG 91 HB2 -0.01 0.07 -0.47 -0.04 1.90 1.45 2dk2A12 ARG 91 HB3 -0.00 0.07 0.09 -0.04 1.80 1.91 2dk2A12 ARG 91 HG2 -0.00 0.02 0.02 -0.04 1.67 1.66 2dk2A12 ARG 91 HG3 -0.00 -0.14 0.13 -0.04 1.67 1.62 2dk2A12 ARG 91 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2dk2A12 ARG 91 HD3 -0.01 0.07 -0.04 -0.04 3.22 3.20 2dk2A12 SER 92 H -0.00 0.01 0.13 -0.55 8.46 8.06 2dk2A12 SER 92 HA -0.00 0.00 0.36 -0.75 4.49 4.09 2dk2A12 SER 92 HB2 -0.00 0.03 -0.29 -0.04 3.95 3.65 2dk2A12 SER 92 HB3 -0.00 0.09 0.05 -0.04 3.93 4.03 2dk2A12 GLY 93 H -0.00 0.09 0.14 -0.55 8.43 8.11 2dk2A12 GLY 93 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 2dk2A12 GLY 93 HA3 -0.00 0.21 0.75 -0.51 4.01 4.45 2dk2A12 PRO 94 HA -0.00 0.04 0.46 -0.51 4.44 4.43 2dk2A12 PRO 94 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.17 2dk2A12 PRO 94 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2dk2A12 PRO 94 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2dk2A12 PRO 94 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2dk2A12 PRO 94 HD2 -0.00 0.14 0.22 -0.04 3.68 3.99 2dk2A12 PRO 94 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 2dk2A12 SER 95 H -0.00 0.18 0.14 -0.55 8.46 8.23 2dk2A12 SER 95 HA 0.00 0.12 0.94 -0.75 4.49 4.80 2dk2A12 SER 95 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dk2A12 SER 95 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 2dk2A12 SER 96 H 0.00 0.14 0.04 -0.55 8.46 8.09 2dk2A12 SER 96 HA 0.00 0.15 0.49 -0.75 4.49 4.38 2dk2A12 SER 96 HB2 0.00 -0.00 -0.38 -0.04 3.95 3.53 2dk2A12 SER 96 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2dk2A12 GLY 97 H 0.00 0.07 0.03 -0.55 8.43 7.98 2dk2A12 GLY 97 HA2 0.00 0.10 0.16 -0.51 4.01 3.76 2dk2A12 GLY 97 HA3 0.00 0.18 0.35 -0.51 4.01 4.03