============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 5.073 16.341 3.971 -99.200 -91.000 TRP 11 1.040 7.680 16.584 -2.842 -99.200 -91.000 TRP6 11 1.020 7.201 15.201 -4.746 -99.200 -91.000 TYR 30 0.840 0.603 8.269 -15.356 -99.200 -91.000 HIS 43 0.900 20.462 4.055 3.856 -99.200 -91.000 PHE 50 1.000 8.533 6.132 -1.183 -99.200 -91.000 PHE 53 1.000 5.504 9.510 4.817 -99.200 -91.000 TYR 75 0.840 2.520 -2.050 -10.175 -99.200 -91.000 PHE 84 1.000 7.230 -1.568 0.026 -99.200 -91.000 PHE 99 1.000 -7.410 -10.228 5.313 -99.200 -91.000 HIS 100 0.900 -13.345 -10.213 8.598 -99.200 -91.000 TYR 101 0.840 -14.323 0.022 5.711 -99.200 -91.000 HIS 104 0.900 -22.147 5.377 8.096 -99.200 -91.000 HIS 122 0.900 -10.106 -11.408 1.966 -99.200 -91.000 PHE 129 1.000 2.957 -11.633 6.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcpA12 GLY 1 HA2 0.01 -0.06 0.11 -0.51 4.01 3.56 2dcpA12 GLY 1 HA3 0.01 -0.04 0.14 -0.51 4.01 3.60 2dcpA12 SER 2 H 0.01 0.05 0.07 -0.55 8.46 8.05 2dcpA12 SER 2 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 2dcpA12 SER 2 HB2 0.01 -0.05 -0.07 -0.04 3.95 3.80 2dcpA12 SER 2 HB3 0.01 0.18 0.12 -0.04 3.93 4.20 2dcpA12 SER 3 H 0.01 0.23 0.11 -0.55 8.46 8.26 2dcpA12 SER 3 HA 0.01 0.12 0.47 -0.75 4.49 4.34 2dcpA12 SER 3 HB2 0.02 0.22 -0.36 -0.04 3.95 3.78 2dcpA12 SER 3 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.73 2dcpA12 GLY 4 H -0.00 0.10 -0.06 -0.55 8.43 7.93 2dcpA12 GLY 4 HA2 -0.01 0.00 0.40 -0.51 4.01 3.89 2dcpA12 GLY 4 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 2dcpA12 SER 5 H -0.02 0.30 0.21 -0.55 8.46 8.40 2dcpA12 SER 5 HA -0.08 0.12 0.42 -0.75 4.49 4.19 2dcpA12 SER 5 HB2 -0.15 0.08 -0.14 -0.04 3.95 3.69 2dcpA12 SER 5 HB3 -0.05 0.05 -0.00 -0.04 3.93 3.89 2dcpA12 SER 6 H -0.05 0.10 0.16 -0.55 8.46 8.11 2dcpA12 SER 6 HA 0.01 0.04 0.62 -0.75 4.49 4.40 2dcpA12 SER 6 HB2 0.03 -0.00 0.07 -0.04 3.95 4.01 2dcpA12 SER 6 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 2dcpA12 GLY 7 H 0.03 0.07 0.17 -0.55 8.43 8.16 2dcpA12 GLY 7 HA2 0.05 0.09 0.54 -0.51 4.01 4.18 2dcpA12 GLY 7 HA3 0.05 0.03 0.38 -0.51 4.01 3.96 2dcpA12 GLU 8 H 0.07 0.07 0.12 -0.55 8.60 8.31 2dcpA12 GLU 8 HA 0.10 0.13 0.54 -0.75 4.29 4.31 2dcpA12 GLU 8 HB2 0.11 -0.10 0.12 -0.04 2.09 2.18 2dcpA12 GLU 8 HB3 0.07 0.11 0.14 -0.04 1.99 2.27 2dcpA12 GLU 8 HG2 0.07 -0.00 0.10 -0.04 2.34 2.47 2dcpA12 GLU 8 HG3 0.09 -0.04 -0.12 -0.04 2.34 2.23 2dcpA12 SER 9 H 0.14 0.18 0.07 -0.55 8.46 8.31 2dcpA12 SER 9 HA 0.15 0.10 0.39 -0.75 4.49 4.37 2dcpA12 SER 9 HB2 0.13 0.00 0.04 -0.04 3.95 4.09 2dcpA12 SER 9 HB3 0.17 -0.12 -0.02 -0.04 3.93 3.92 2dcpA12 TYR 10 H 0.25 0.25 0.08 -0.55 8.29 8.32 2dcpA12 TYR 10 HA -0.00 0.09 0.35 -0.75 4.56 4.24 2dcpA12 TYR 10 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 2dcpA12 TYR 10 HB3 0.04 0.00 0.12 -0.04 2.98 3.10 2dcpA12 TYR 10 HD2 -0.06 -0.00 -0.08 -0.04 7.15 6.96 2dcpA12 TYR 10 HE2 -0.15 0.04 -0.05 -0.04 6.85 6.66 2dcpA12 TRP 11 H 0.29 0.08 -0.31 -0.55 7.97 7.49 2dcpA12 TRP 11 HA -0.21 0.07 0.28 -0.75 4.62 4.00 2dcpA12 TRP 11 HB2 0.02 -0.01 0.06 -0.04 3.23 3.25 2dcpA12 TRP 11 HB3 -0.03 0.06 -0.05 -0.04 3.23 3.16 2dcpA12 TRP 11 HD1 0.04 -0.02 -0.01 -0.04 7.22 7.20 2dcpA12 TRP 11 HE1 0.00 0.03 -0.02 -0.04 10.20 10.18 2dcpA12 TRP 11 HE3 -0.05 0.00 -0.25 -0.04 7.59 7.25 2dcpA12 TRP 11 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 2dcpA12 TRP 11 HZ3 -0.00 0.03 -0.07 -0.04 7.13 7.04 2dcpA12 TRP 11 HH2 -0.00 0.03 -0.05 -0.04 7.19 7.13 2dcpA12 ARG 12 H 0.04 0.42 -0.32 -0.55 8.46 8.05 2dcpA12 ARG 12 HA -0.15 0.05 0.39 -0.75 4.34 3.88 2dcpA12 ARG 12 HB2 -0.08 0.03 0.05 -0.04 1.90 1.86 2dcpA12 ARG 12 HB3 -1.14 0.01 0.01 -0.04 1.80 0.64 2dcpA12 ARG 12 HG2 0.07 0.03 0.11 -0.04 1.67 1.84 2dcpA12 ARG 12 HG3 0.03 -0.03 0.05 -0.04 1.67 1.68 2dcpA12 ARG 12 HD2 0.30 0.01 -0.03 -0.04 3.22 3.47 2dcpA12 ARG 12 HD3 0.14 0.02 0.01 -0.04 3.22 3.35 2dcpA12 SER 13 H -0.69 0.42 -0.20 -0.55 8.46 7.44 2dcpA12 SER 13 HA -0.73 0.04 0.35 -0.75 4.49 3.40 2dcpA12 SER 13 HB2 -2.21 -0.03 0.17 -0.04 3.95 1.84 2dcpA12 SER 13 HB3 -1.37 0.04 0.11 -0.04 3.93 2.67 2dcpA12 ARG 14 H -0.84 0.27 -0.23 -0.55 8.46 7.11 2dcpA12 ARG 14 HA -0.55 -0.00 0.25 -0.75 4.34 3.29 2dcpA12 ARG 14 HB2 -1.65 0.18 0.05 -0.04 1.90 0.44 2dcpA12 ARG 14 HB3 -0.93 -0.02 0.05 -0.04 1.80 0.85 2dcpA12 ARG 14 HG2 -1.03 0.00 0.06 -0.04 1.67 0.66 2dcpA12 ARG 14 HG3 -1.04 -0.03 0.01 -0.04 1.67 0.58 2dcpA12 ARG 14 HD2 -0.77 -0.06 -0.09 -0.04 3.22 2.26 2dcpA12 ARG 14 HD3 -0.48 -0.02 -0.06 -0.04 3.22 2.62 2dcpA12 MET 15 H -0.41 0.38 -0.50 -0.55 8.47 7.39 2dcpA12 MET 15 HA -0.15 0.05 0.48 -0.75 4.52 4.14 2dcpA12 MET 15 HB2 0.04 0.08 0.11 -0.04 2.15 2.34 2dcpA12 MET 15 HB3 0.09 -0.01 -0.02 -0.04 2.03 2.06 2dcpA12 MET 15 HG2 -0.01 -0.05 -0.02 -0.04 2.63 2.51 2dcpA12 MET 15 HG3 0.09 0.04 0.10 -0.04 2.56 2.75 2dcpA12 MET 15 HE3 0.32 0.04 -0.17 -0.04 2.10 2.25 2dcpA12 ILE 16 H -0.14 0.27 -0.04 -0.55 8.25 7.78 2dcpA12 ILE 16 HA 0.01 0.06 0.33 -0.75 4.18 3.82 2dcpA12 ILE 16 HB -0.05 0.07 0.09 -0.04 1.89 1.96 2dcpA12 ILE 16 HG12 -0.03 0.05 0.06 -0.04 1.49 1.54 2dcpA12 ILE 16 HG13 0.17 0.01 -0.12 -0.04 1.21 1.23 2dcpA12 ILE 16 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 2dcpA12 ILE 16 HD13 0.29 -0.01 -0.04 -0.04 0.88 1.08 2dcpA12 ASP 17 H -0.21 0.59 -0.07 -0.55 8.40 8.16 2dcpA12 ASP 17 HA -0.10 0.06 0.25 -0.75 4.63 4.09 2dcpA12 ASP 17 HB2 -0.28 0.01 0.03 -0.04 2.71 2.43 2dcpA12 ASP 17 HB3 -0.17 -0.02 -0.09 -0.04 2.70 2.38 2dcpA12 ALA 18 H -0.18 0.45 -0.32 -0.55 8.40 7.81 2dcpA12 ALA 18 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 2dcpA12 ALA 18 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 2dcpA12 VAL 19 H -0.07 0.44 -0.48 -0.55 8.24 7.59 2dcpA12 VAL 19 HA -0.06 0.08 0.85 -0.75 4.13 4.25 2dcpA12 VAL 19 HB -0.03 -0.05 0.09 -0.04 2.12 2.09 2dcpA12 VAL 19 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.64 2dcpA12 VAL 19 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.92 2dcpA12 THR 20 H -0.05 0.40 -0.20 -0.55 8.28 7.88 2dcpA12 THR 20 HA -0.03 0.11 0.68 -0.75 4.39 4.40 2dcpA12 THR 20 HB -0.02 0.01 0.15 -0.04 4.32 4.41 2dcpA12 THR 20 HG23 -0.00 -0.01 -0.30 -0.04 1.22 0.86 2dcpA12 SER 21 H -0.05 0.12 -0.23 -0.55 8.46 7.76 2dcpA12 SER 21 HA -0.04 -0.00 0.43 -0.75 4.49 4.12 2dcpA12 SER 21 HB2 -0.05 0.08 0.05 -0.04 3.95 3.99 2dcpA12 SER 21 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 2dcpA12 ASP 22 H -0.03 0.13 0.13 -0.55 8.40 8.08 2dcpA12 ASP 22 HA -0.02 -0.02 0.42 -0.75 4.63 4.25 2dcpA12 ASP 22 HB2 -0.02 -0.07 0.11 -0.04 2.71 2.69 2dcpA12 ASP 22 HB3 -0.02 0.04 0.14 -0.04 2.70 2.81 2dcpA12 GLU 23 H -0.02 0.47 0.22 -0.55 8.60 8.72 2dcpA12 GLU 23 HA -0.01 0.03 0.62 -0.75 4.29 4.18 2dcpA12 GLU 23 HB2 -0.02 0.26 -0.09 -0.04 2.09 2.20 2dcpA12 GLU 23 HB3 -0.02 -0.17 -0.01 -0.04 1.99 1.76 2dcpA12 GLU 23 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.19 2dcpA12 GLU 23 HG3 -0.02 -0.08 -0.81 -0.04 2.34 1.39 2dcpA12 ASP 24 H -0.01 0.14 0.10 -0.55 8.40 8.09 2dcpA12 ASP 24 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2dcpA12 ASP 24 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.75 2dcpA12 ASP 24 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.75 2dcpA12 LYS 25 H -0.01 -0.02 -0.36 -0.55 8.42 7.46 2dcpA12 LYS 25 HA -0.01 0.01 0.55 -0.75 4.32 4.12 2dcpA12 LYS 25 HB2 -0.01 -0.08 0.04 -0.04 1.87 1.78 2dcpA12 LYS 25 HB3 -0.02 0.00 0.02 -0.04 1.79 1.76 2dcpA12 LYS 25 HG2 -0.02 0.21 -0.21 -0.04 1.46 1.40 2dcpA12 LYS 25 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 2dcpA12 LYS 25 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2dcpA12 LYS 25 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2dcpA12 LYS 25 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2dcpA12 LYS 25 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2dcpA12 VAL 26 H -0.02 0.06 0.19 -0.55 8.24 7.92 2dcpA12 VAL 26 HA -0.03 0.10 0.51 -0.75 4.13 3.96 2dcpA12 VAL 26 HB -0.03 0.09 0.06 -0.04 2.12 2.20 2dcpA12 VAL 26 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 2dcpA12 VAL 26 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.87 2dcpA12 ALA 27 H -0.05 0.13 0.15 -0.55 8.40 8.09 2dcpA12 ALA 27 HA -0.08 0.08 0.61 -0.75 4.34 4.20 2dcpA12 ALA 27 HB3 -0.08 0.02 0.12 -0.04 1.41 1.44 2dcpA12 PRO 28 HA -0.06 0.14 0.47 -0.51 4.44 4.48 2dcpA12 PRO 28 HB2 -0.16 -0.19 0.06 -0.04 2.28 1.95 2dcpA12 PRO 28 HB3 -0.04 0.11 0.11 -0.04 2.02 2.16 2dcpA12 PRO 28 HG2 -0.84 -0.21 0.03 -0.04 2.03 0.96 2dcpA12 PRO 28 HG3 -0.66 0.09 0.07 -0.04 2.03 1.49 2dcpA12 PRO 28 HD2 -0.23 0.15 0.22 -0.04 3.68 3.78 2dcpA12 PRO 28 HD3 -0.14 0.20 0.20 -0.04 3.65 3.87 2dcpA12 VAL 29 H -0.02 0.16 0.17 -0.55 8.24 8.00 2dcpA12 VAL 29 HA -0.04 0.18 0.48 -0.75 4.13 4.00 2dcpA12 VAL 29 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 2dcpA12 VAL 29 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2dcpA12 VAL 29 HG23 -0.15 0.04 0.05 -0.04 0.95 0.84 2dcpA12 TYR 30 H 0.17 0.11 -0.08 -0.55 8.29 7.94 2dcpA12 TYR 30 HA 0.06 0.07 0.22 -0.75 4.56 4.16 2dcpA12 TYR 30 HB2 0.03 0.05 0.05 -0.04 3.06 3.15 2dcpA12 TYR 30 HB3 0.03 0.02 0.09 -0.04 2.98 3.07 2dcpA12 TYR 30 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.01 2dcpA12 TYR 30 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 2dcpA12 LYS 31 H -0.55 0.13 -0.36 -0.55 8.42 7.08 2dcpA12 LYS 31 HA -0.01 0.05 0.50 -0.75 4.32 4.10 2dcpA12 LYS 31 HB2 -0.25 0.15 0.01 -0.04 1.87 1.74 2dcpA12 LYS 31 HB3 -0.11 0.05 -0.01 -0.04 1.79 1.68 2dcpA12 LYS 31 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.25 2dcpA12 LYS 31 HG3 -1.03 -0.10 0.00 -0.04 1.46 0.29 2dcpA12 LYS 31 HD2 -0.23 0.04 0.04 -0.04 1.69 1.49 2dcpA12 LYS 31 HD3 -0.11 0.07 -0.03 -0.04 1.68 1.57 2dcpA12 LYS 31 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2dcpA12 LYS 31 HE3 -0.07 -0.06 0.00 -0.04 2.99 2.82 2dcpA12 LEU 32 H 0.01 0.34 -0.30 -0.55 8.37 7.87 2dcpA12 LEU 32 HA 0.05 0.09 0.56 -0.75 4.35 4.29 2dcpA12 LEU 32 HB2 0.31 0.05 0.10 -0.04 1.64 2.06 2dcpA12 LEU 32 HB3 0.25 -0.02 0.06 -0.04 1.64 1.89 2dcpA12 LEU 32 HG -0.00 0.12 0.02 -0.04 1.64 1.74 2dcpA12 LEU 32 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2dcpA12 LEU 32 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 2dcpA12 GLU 33 H 0.15 0.47 -0.06 -0.55 8.60 8.62 2dcpA12 GLU 33 HA -0.16 0.09 0.35 -0.75 4.29 3.81 2dcpA12 GLU 33 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.08 2dcpA12 GLU 33 HB3 0.20 0.04 0.05 -0.04 1.99 2.24 2dcpA12 GLU 33 HG2 0.15 0.04 0.11 -0.04 2.34 2.60 2dcpA12 GLU 33 HG3 0.07 0.01 -0.07 -0.04 2.34 2.32 2dcpA12 GLU 34 H 0.06 0.36 -0.34 -0.55 8.60 8.13 2dcpA12 GLU 34 HA 0.02 -0.01 0.35 -0.75 4.29 3.90 2dcpA12 GLU 34 HB2 0.09 0.02 0.09 -0.04 2.09 2.26 2dcpA12 GLU 34 HB3 0.08 0.26 0.06 -0.04 1.99 2.34 2dcpA12 GLU 34 HG2 0.13 0.02 -0.20 -0.04 2.34 2.26 2dcpA12 GLU 34 HG3 0.10 -0.08 0.01 -0.04 2.34 2.33 2dcpA12 ILE 35 H -0.01 0.41 -0.44 -0.55 8.25 7.66 2dcpA12 ILE 35 HA 0.04 0.01 0.49 -0.75 4.18 3.96 2dcpA12 ILE 35 HB -0.04 0.28 0.12 -0.04 1.89 2.21 2dcpA12 ILE 35 HG12 0.13 0.01 -0.08 -0.04 1.49 1.51 2dcpA12 ILE 35 HG13 0.28 -0.10 -0.05 -0.04 1.21 1.29 2dcpA12 ILE 35 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 2dcpA12 ILE 35 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2dcpA12 CYS 36 H -0.19 0.33 -0.22 -0.55 8.50 7.88 2dcpA12 CYS 36 HA -0.41 0.02 0.53 -0.75 4.58 3.97 2dcpA12 CYS 36 HB2 -0.35 0.01 0.11 -0.04 2.97 2.70 2dcpA12 CYS 36 HB3 -0.24 0.15 0.14 -0.04 2.97 2.98 2dcpA12 ASP 37 H -0.13 0.50 -0.11 -0.55 8.40 8.11 2dcpA12 ASP 37 HA -0.09 0.04 0.29 -0.75 4.63 4.12 2dcpA12 ASP 37 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 2dcpA12 ASP 37 HB3 -0.02 0.13 0.16 -0.04 2.70 2.93 2dcpA12 LEU 38 H -0.09 0.51 -0.19 -0.55 8.37 8.05 2dcpA12 LEU 38 HA -0.01 0.01 0.41 -0.75 4.35 4.00 2dcpA12 LEU 38 HB2 -0.07 0.14 0.14 -0.04 1.64 1.80 2dcpA12 LEU 38 HB3 0.18 -0.07 -0.03 -0.04 1.64 1.68 2dcpA12 LEU 38 HG 0.13 0.17 0.07 -0.04 1.64 1.97 2dcpA12 LEU 38 HD13 0.35 -0.02 -0.02 -0.04 0.93 1.20 2dcpA12 LEU 38 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.86 2dcpA12 LEU 39 H -0.50 0.50 -0.14 -0.55 8.37 7.68 2dcpA12 LEU 39 HA -0.27 -0.08 0.33 -0.75 4.35 3.57 2dcpA12 LEU 39 HB2 -0.51 0.14 0.18 -0.04 1.64 1.42 2dcpA12 LEU 39 HB3 -0.34 -0.12 0.07 -0.04 1.64 1.21 2dcpA12 LEU 39 HG -1.45 0.03 0.06 -0.04 1.64 0.25 2dcpA12 LEU 39 HD13 -1.09 -0.01 -0.08 -0.04 0.93 -0.28 2dcpA12 LEU 39 HD23 -0.17 -0.04 0.02 -0.04 0.89 0.65 2dcpA12 ARG 40 H -0.17 0.37 -0.45 -0.55 8.46 7.67 2dcpA12 ARG 40 HA -0.07 0.24 0.76 -0.75 4.34 4.52 2dcpA12 ARG 40 HB2 -0.11 0.04 0.06 -0.04 1.90 1.85 2dcpA12 ARG 40 HB3 -0.07 0.01 0.13 -0.04 1.80 1.84 2dcpA12 ARG 40 HG2 -0.05 0.14 0.06 -0.04 1.67 1.78 2dcpA12 ARG 40 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.47 2dcpA12 ARG 40 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.03 2dcpA12 ARG 40 HD3 -0.03 0.03 -0.26 -0.04 3.22 2.92 2dcpA12 SER 41 H -0.05 0.52 0.10 -0.55 8.46 8.47 2dcpA12 SER 41 HA -0.01 0.02 0.43 -0.75 4.49 4.18 2dcpA12 SER 41 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 2dcpA12 SER 41 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2dcpA12 SER 42 H -0.02 0.33 -0.31 -0.55 8.46 7.93 2dcpA12 SER 42 HA 0.07 0.02 0.52 -0.75 4.49 4.34 2dcpA12 SER 42 HB2 0.03 0.02 -0.06 -0.04 3.95 3.90 2dcpA12 SER 42 HB3 0.12 -0.15 0.02 -0.04 3.93 3.87 2dcpA12 HIS 43 H 0.17 0.08 0.16 -0.55 8.41 8.27 2dcpA12 HIS 43 HA 0.02 0.18 0.59 -0.75 4.63 4.66 2dcpA12 HIS 43 HB2 0.02 0.11 0.17 -0.04 3.26 3.52 2dcpA12 HIS 43 HB3 0.04 -0.03 0.08 -0.04 3.20 3.24 2dcpA12 HIS 43 HD2 0.01 0.11 0.11 -0.04 6.97 7.16 2dcpA12 HIS 43 HE1 0.02 0.07 0.02 -0.04 7.75 7.82 2dcpA12 VAL 44 H -0.70 0.23 0.18 -0.55 8.24 7.41 2dcpA12 VAL 44 HA -0.10 0.09 0.35 -0.75 4.13 3.71 2dcpA12 VAL 44 HB -0.24 0.08 0.17 -0.04 2.12 2.09 2dcpA12 VAL 44 HG13 -0.49 0.02 0.04 -0.04 0.97 0.50 2dcpA12 VAL 44 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2dcpA12 SER 45 H -0.27 0.14 -0.21 -0.55 8.46 7.57 2dcpA12 SER 45 HA 0.01 0.07 0.28 -0.75 4.49 4.10 2dcpA12 SER 45 HB2 0.21 0.07 -0.12 -0.04 3.95 4.06 2dcpA12 SER 45 HB3 0.11 0.02 0.00 -0.04 3.93 4.01 2dcpA12 ILE 46 H 0.07 0.46 -0.54 -0.55 8.25 7.69 2dcpA12 ILE 46 HA 0.13 0.03 0.74 -0.75 4.18 4.33 2dcpA12 ILE 46 HB 0.18 0.15 -0.05 -0.04 1.89 2.13 2dcpA12 ILE 46 HG12 0.16 -0.02 -0.02 -0.04 1.49 1.56 2dcpA12 ILE 46 HG13 0.14 0.00 0.00 -0.04 1.21 1.32 2dcpA12 ILE 46 HG23 0.29 -0.02 -0.02 -0.04 0.93 1.14 2dcpA12 ILE 46 HD13 0.12 -0.02 -0.21 -0.04 0.88 0.74 2dcpA12 VAL 47 H 0.07 0.32 -0.03 -0.55 8.24 8.04 2dcpA12 VAL 47 HA 0.15 0.06 0.46 -0.75 4.13 4.04 2dcpA12 VAL 47 HB 0.02 0.12 0.16 -0.04 2.12 2.39 2dcpA12 VAL 47 HG13 0.15 -0.03 -0.20 -0.04 0.97 0.85 2dcpA12 VAL 47 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 2dcpA12 LYS 48 H 0.03 0.55 -0.18 -0.55 8.42 8.27 2dcpA12 LYS 48 HA -0.01 0.04 0.28 -0.75 4.32 3.88 2dcpA12 LYS 48 HB2 -0.00 0.11 0.02 -0.04 1.87 1.96 2dcpA12 LYS 48 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.69 2dcpA12 LYS 48 HG2 -0.03 -0.00 -0.01 -0.04 1.46 1.38 2dcpA12 LYS 48 HG3 -0.02 0.11 -0.03 -0.04 1.46 1.48 2dcpA12 LYS 48 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.48 2dcpA12 LYS 48 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 2dcpA12 LYS 48 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 2dcpA12 LYS 48 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2dcpA12 GLU 49 H -0.01 0.24 -0.25 -0.55 8.60 8.03 2dcpA12 GLU 49 HA -0.44 0.03 0.38 -0.75 4.29 3.51 2dcpA12 GLU 49 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 2dcpA12 GLU 49 HB3 -0.20 -0.02 -0.04 -0.04 1.99 1.69 2dcpA12 GLU 49 HG2 -0.08 0.02 0.06 -0.04 2.34 2.29 2dcpA12 GLU 49 HG3 0.03 0.01 0.13 -0.04 2.34 2.47 2dcpA12 PHE 50 H 0.17 0.57 -0.17 -0.55 8.34 8.35 2dcpA12 PHE 50 HA 0.13 -0.03 0.32 -0.75 4.62 4.28 2dcpA12 PHE 50 HB2 0.05 0.13 0.19 -0.04 3.15 3.48 2dcpA12 PHE 50 HB3 0.07 0.01 -0.12 -0.04 3.06 2.98 2dcpA12 PHE 50 HD2 0.04 0.07 -0.08 -0.04 7.28 7.26 2dcpA12 PHE 50 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.32 2dcpA12 PHE 50 HZ 0.06 -0.01 0.03 -0.04 7.32 7.36 2dcpA12 SER 51 H 0.18 0.69 -0.14 -0.55 8.46 8.64 2dcpA12 SER 51 HA 0.26 0.03 0.41 -0.75 4.49 4.44 2dcpA12 SER 51 HB2 0.01 0.13 0.11 -0.04 3.95 4.15 2dcpA12 SER 51 HB3 -0.05 -0.03 -0.07 -0.04 3.93 3.75 2dcpA12 GLU 52 H -0.12 0.52 -0.11 -0.55 8.60 8.34 2dcpA12 GLU 52 HA -0.06 -0.02 0.45 -0.75 4.29 3.90 2dcpA12 GLU 52 HB2 -0.46 0.08 0.19 -0.04 2.09 1.85 2dcpA12 GLU 52 HB3 -0.17 -0.04 0.05 -0.04 1.99 1.79 2dcpA12 GLU 52 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.20 2dcpA12 GLU 52 HG3 -0.13 0.20 0.05 -0.04 2.34 2.42 2dcpA12 PHE 53 H -0.44 0.66 -0.05 -0.55 8.34 7.96 2dcpA12 PHE 53 HA -0.03 -0.02 0.23 -0.75 4.62 4.05 2dcpA12 PHE 53 HB2 -0.10 0.11 0.08 -0.04 3.15 3.20 2dcpA12 PHE 53 HB3 -0.12 -0.03 0.13 -0.04 3.06 2.99 2dcpA12 PHE 53 HD2 -0.19 0.01 -0.18 -0.04 7.28 6.88 2dcpA12 PHE 53 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.17 2dcpA12 PHE 53 HZ -0.00 -0.08 -0.04 -0.04 7.32 7.16 2dcpA12 ILE 54 H 0.12 0.37 -0.56 -0.55 8.25 7.64 2dcpA12 ILE 54 HA 0.10 0.08 0.70 -0.75 4.18 4.30 2dcpA12 ILE 54 HB 0.16 0.12 0.17 -0.04 1.89 2.30 2dcpA12 ILE 54 HG12 0.16 -0.02 -0.02 -0.04 1.49 1.56 2dcpA12 ILE 54 HG13 0.22 0.05 -0.04 -0.04 1.21 1.40 2dcpA12 ILE 54 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.91 2dcpA12 ILE 54 HD13 0.32 -0.03 -0.15 -0.04 0.88 0.98 2dcpA12 LEU 55 H 0.05 0.72 0.18 -0.55 8.37 8.77 2dcpA12 LEU 55 HA 0.03 0.03 0.37 -0.75 4.35 4.02 2dcpA12 LEU 55 HB2 0.00 -0.00 0.16 -0.04 1.64 1.75 2dcpA12 LEU 55 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 2dcpA12 LEU 55 HG 0.01 0.12 0.03 -0.04 1.64 1.76 2dcpA12 LEU 55 HD13 -0.04 -0.03 -0.26 -0.04 0.93 0.56 2dcpA12 LEU 55 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 2dcpA12 LYS 56 H 0.04 0.72 0.00 -0.55 8.42 8.63 2dcpA12 LYS 56 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 2dcpA12 LYS 56 HB2 0.09 0.09 -0.05 -0.04 1.87 1.96 2dcpA12 LYS 56 HB3 0.06 -0.05 0.00 -0.04 1.79 1.76 2dcpA12 LYS 56 HG2 0.02 0.06 0.08 -0.04 1.46 1.59 2dcpA12 LYS 56 HG3 0.08 -0.08 -0.10 -0.04 1.46 1.32 2dcpA12 LYS 56 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.66 2dcpA12 LYS 56 HD3 0.03 0.00 -0.00 -0.04 1.68 1.66 2dcpA12 LYS 56 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2dcpA12 LYS 56 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2dcpA12 ARG 57 H 0.04 0.36 -0.78 -0.55 8.46 7.53 2dcpA12 ARG 57 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2dcpA12 ARG 57 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 2dcpA12 ARG 57 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 2dcpA12 ARG 57 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.67 2dcpA12 ARG 57 HG3 -0.02 0.07 0.01 -0.04 1.67 1.70 2dcpA12 ARG 57 HD2 -0.02 0.04 0.02 -0.04 3.22 3.21 2dcpA12 ARG 57 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.09 2dcpA12 LEU 58 H 0.01 0.46 -0.25 -0.55 8.37 8.04 2dcpA12 LEU 58 HA -0.03 0.05 0.51 -0.75 4.35 4.12 2dcpA12 LEU 58 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2dcpA12 LEU 58 HB3 0.01 0.11 0.03 -0.04 1.64 1.75 2dcpA12 LEU 58 HG 0.03 -0.11 -0.41 -0.04 1.64 1.11 2dcpA12 LEU 58 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2dcpA12 LEU 58 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2dcpA12 ASP 59 H 0.01 0.16 -0.27 -0.55 8.40 7.76 2dcpA12 ASP 59 HA 0.01 0.02 0.25 -0.75 4.63 4.15 2dcpA12 ASP 59 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 2dcpA12 ASP 59 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 2dcpA12 ASN 60 H -0.01 0.25 -0.74 -0.55 8.53 7.48 2dcpA12 ASN 60 HA -0.00 0.00 0.50 -0.75 4.76 4.50 2dcpA12 ASN 60 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2dcpA12 ASN 60 HB3 -0.03 0.09 -0.06 -0.04 2.79 2.76 2dcpA12 ASN 60 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 2dcpA12 ASN 60 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 2dcpA12 LYS 61 H -0.00 0.09 0.13 -0.55 8.42 8.09 2dcpA12 LYS 61 HA 0.01 0.13 0.65 -0.75 4.32 4.36 2dcpA12 LYS 61 HB2 0.01 -0.03 0.21 -0.04 1.87 2.02 2dcpA12 LYS 61 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 2dcpA12 LYS 61 HG2 0.05 0.04 -0.02 -0.04 1.46 1.50 2dcpA12 LYS 61 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 2dcpA12 LYS 61 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2dcpA12 LYS 61 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2dcpA12 LYS 61 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2dcpA12 LYS 61 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 2dcpA12 SER 62 H -0.04 0.44 0.15 -0.55 8.46 8.46 2dcpA12 SER 62 HA 0.01 0.05 0.35 -0.75 4.49 4.15 2dcpA12 SER 62 HB2 -0.02 0.25 0.33 -0.04 3.95 4.47 2dcpA12 SER 62 HB3 -0.03 0.03 -0.15 -0.04 3.93 3.74 2dcpA12 PRO 63 HA -0.20 0.24 0.73 -0.51 4.44 4.71 2dcpA12 PRO 63 HB2 0.07 0.08 -0.32 -0.04 2.28 2.08 2dcpA12 PRO 63 HB3 0.27 0.08 -0.01 -0.04 2.02 2.31 2dcpA12 PRO 63 HG2 0.04 -0.01 0.02 -0.04 2.03 2.05 2dcpA12 PRO 63 HG3 0.11 0.11 0.03 -0.04 2.03 2.23 2dcpA12 PRO 63 HD2 0.02 0.04 0.22 -0.04 3.68 3.93 2dcpA12 PRO 63 HD3 0.09 0.19 0.16 -0.04 3.65 4.04 2dcpA12 ILE 64 H -0.01 0.13 -0.06 -0.55 8.25 7.75 2dcpA12 ILE 64 HA -0.02 0.10 0.23 -0.75 4.18 3.73 2dcpA12 ILE 64 HB -0.02 -0.07 0.08 -0.04 1.89 1.84 2dcpA12 ILE 64 HG12 -0.01 0.09 -0.10 -0.04 1.49 1.44 2dcpA12 ILE 64 HG13 0.00 -0.11 -0.02 -0.04 1.21 1.04 2dcpA12 ILE 64 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.82 2dcpA12 ILE 64 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2dcpA12 VAL 65 H -0.04 0.00 -0.17 -0.55 8.24 7.49 2dcpA12 VAL 65 HA -0.03 0.22 0.24 -0.75 4.13 3.80 2dcpA12 VAL 65 HB -0.03 -0.14 0.01 -0.04 2.12 1.91 2dcpA12 VAL 65 HG13 -0.05 0.07 -0.26 -0.04 0.97 0.68 2dcpA12 VAL 65 HG23 -0.03 0.01 0.04 -0.04 0.95 0.94 2dcpA12 LYS 66 H -0.08 0.02 -0.86 -0.55 8.42 6.94 2dcpA12 LYS 66 HA -0.06 0.17 0.46 -0.75 4.32 4.14 2dcpA12 LYS 66 HB2 -0.21 0.03 0.19 -0.04 1.87 1.84 2dcpA12 LYS 66 HB3 -0.13 -0.05 0.02 -0.04 1.79 1.59 2dcpA12 LYS 66 HG2 -0.09 -0.10 0.11 -0.04 1.46 1.34 2dcpA12 LYS 66 HG3 -0.13 0.15 0.09 -0.04 1.46 1.54 2dcpA12 LYS 66 HD2 -0.26 -0.08 0.08 -0.04 1.69 1.39 2dcpA12 LYS 66 HD3 -0.17 0.22 0.16 -0.04 1.68 1.85 2dcpA12 LYS 66 HE2 -0.75 -0.10 0.12 -0.04 2.99 2.22 2dcpA12 LYS 66 HE3 -1.00 -0.13 0.05 -0.04 2.99 1.87 2dcpA12 GLN 67 H -0.06 0.59 0.09 -0.55 8.47 8.54 2dcpA12 GLN 67 HA -0.04 -0.00 0.26 -0.75 4.36 3.83 2dcpA12 GLN 67 HB2 -0.04 0.07 0.06 -0.04 2.15 2.20 2dcpA12 GLN 67 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 2dcpA12 GLN 67 HG2 -0.04 0.06 -0.08 -0.04 2.40 2.30 2dcpA12 GLN 67 HG3 -0.03 -0.06 -0.09 -0.04 2.39 2.17 2dcpA12 GLN 67 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 2dcpA12 GLN 67 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2dcpA12 LYS 68 H -0.03 0.60 -0.25 -0.55 8.42 8.18 2dcpA12 LYS 68 HA -0.02 -0.05 0.35 -0.75 4.32 3.85 2dcpA12 LYS 68 HB2 -0.03 0.09 0.02 -0.04 1.87 1.92 2dcpA12 LYS 68 HB3 -0.02 0.21 0.13 -0.04 1.79 2.07 2dcpA12 LYS 68 HG2 -0.03 -0.12 0.05 -0.04 1.46 1.32 2dcpA12 LYS 68 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2dcpA12 LYS 68 HD2 -0.03 0.03 -0.34 -0.04 1.69 1.31 2dcpA12 LYS 68 HD3 -0.03 0.07 -0.18 -0.04 1.68 1.49 2dcpA12 LYS 68 HE2 -0.03 -0.29 0.08 -0.04 2.99 2.71 2dcpA12 LYS 68 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 2dcpA12 ALA 69 H -0.01 0.49 -0.20 -0.55 8.40 8.13 2dcpA12 ALA 69 HA 0.03 0.03 0.56 -0.75 4.34 4.20 2dcpA12 ALA 69 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 2dcpA12 LEU 70 H 0.00 0.52 -0.13 -0.55 8.37 8.21 2dcpA12 LEU 70 HA 0.03 -0.04 0.29 -0.75 4.35 3.88 2dcpA12 LEU 70 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 2dcpA12 LEU 70 HB3 0.00 0.02 -0.13 -0.04 1.64 1.49 2dcpA12 LEU 70 HG -0.01 0.23 -0.06 -0.04 1.64 1.77 2dcpA12 LEU 70 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2dcpA12 LEU 70 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2dcpA12 ARG 71 H 0.00 0.53 -0.06 -0.55 8.46 8.38 2dcpA12 ARG 71 HA 0.01 0.02 0.32 -0.75 4.34 3.94 2dcpA12 ARG 71 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.84 2dcpA12 ARG 71 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.77 2dcpA12 ARG 71 HG2 -0.01 0.17 0.02 -0.04 1.67 1.81 2dcpA12 ARG 71 HG3 -0.01 0.07 -0.25 -0.04 1.67 1.44 2dcpA12 ARG 71 HD2 -0.04 -0.06 -0.04 -0.04 3.22 3.05 2dcpA12 ARG 71 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2dcpA12 LEU 72 H 0.05 0.35 -0.70 -0.55 8.37 7.52 2dcpA12 LEU 72 HA 0.16 0.02 0.71 -0.75 4.35 4.48 2dcpA12 LEU 72 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2dcpA12 LEU 72 HB3 0.05 0.23 0.22 -0.04 1.64 2.09 2dcpA12 LEU 72 HG 0.07 -0.04 -0.24 -0.04 1.64 1.40 2dcpA12 LEU 72 HD13 0.05 -0.05 0.07 -0.04 0.93 0.95 2dcpA12 LEU 72 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 2dcpA12 ILE 73 H 0.08 0.60 0.06 -0.55 8.25 8.44 2dcpA12 ILE 73 HA 0.18 -0.01 0.37 -0.75 4.18 3.96 2dcpA12 ILE 73 HB 0.08 0.11 0.26 -0.04 1.89 2.29 2dcpA12 ILE 73 HG12 0.12 -0.08 -0.02 -0.04 1.49 1.48 2dcpA12 ILE 73 HG13 0.10 0.14 0.02 -0.04 1.21 1.43 2dcpA12 ILE 73 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 2dcpA12 ILE 73 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 2dcpA12 LYS 74 H 0.08 0.34 0.09 -0.55 8.42 8.38 2dcpA12 LYS 74 HA 0.08 0.00 0.31 -0.75 4.32 3.96 2dcpA12 LYS 74 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2dcpA12 LYS 74 HB3 0.06 -0.02 0.13 -0.04 1.79 1.92 2dcpA12 LYS 74 HG2 0.04 0.06 -0.09 -0.04 1.46 1.43 2dcpA12 LYS 74 HG3 0.08 0.04 -0.21 -0.04 1.46 1.32 2dcpA12 LYS 74 HD2 0.05 0.02 -0.19 -0.04 1.69 1.53 2dcpA12 LYS 74 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.51 2dcpA12 LYS 74 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.82 2dcpA12 LYS 74 HE3 0.01 0.11 -0.06 -0.04 2.99 3.00 2dcpA12 TYR 75 H 0.18 0.08 -1.19 -0.55 8.29 6.81 2dcpA12 TYR 75 HA 0.01 0.10 0.78 -0.75 4.56 4.70 2dcpA12 TYR 75 HB2 0.00 0.10 0.09 -0.04 3.06 3.21 2dcpA12 TYR 75 HB3 -0.00 0.10 0.14 -0.04 2.98 3.18 2dcpA12 TYR 75 HD2 -0.01 0.04 0.01 -0.04 7.15 7.15 2dcpA12 TYR 75 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.71 2dcpA12 ALA 76 H 0.03 0.59 0.15 -0.55 8.40 8.62 2dcpA12 ALA 76 HA -0.30 -0.03 0.42 -0.75 4.34 3.69 2dcpA12 ALA 76 HB3 -0.30 -0.01 0.08 -0.04 1.41 1.14 2dcpA12 VAL 77 H 0.14 0.80 -0.02 -0.55 8.24 8.62 2dcpA12 VAL 77 HA 0.23 -0.13 0.52 -0.75 4.13 3.99 2dcpA12 VAL 77 HB 0.09 0.02 -0.11 -0.04 2.12 2.08 2dcpA12 VAL 77 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.59 2dcpA12 VAL 77 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2dcpA12 GLY 78 H 0.07 0.02 0.16 -0.55 8.43 8.13 2dcpA12 GLY 78 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 2dcpA12 GLY 78 HA3 0.03 0.24 0.67 -0.51 4.01 4.44 2dcpA12 LYS 79 H -0.01 0.39 0.00 -0.55 8.42 8.25 2dcpA12 LYS 79 HA -0.04 0.16 0.81 -0.75 4.32 4.50 2dcpA12 LYS 79 HB2 -0.17 0.05 0.14 -0.04 1.87 1.85 2dcpA12 LYS 79 HB3 -0.13 -0.07 -0.03 -0.04 1.79 1.52 2dcpA12 LYS 79 HG2 -0.06 -0.03 -0.15 -0.04 1.46 1.18 2dcpA12 LYS 79 HG3 -0.09 0.21 -0.25 -0.04 1.46 1.29 2dcpA12 LYS 79 HD2 -0.51 0.13 -0.12 -0.04 1.69 1.15 2dcpA12 LYS 79 HD3 -0.28 -0.12 -0.05 -0.04 1.68 1.18 2dcpA12 LYS 79 HE2 0.02 0.07 -0.04 -0.04 2.99 3.00 2dcpA12 LYS 79 HE3 -0.20 -0.08 -0.05 -0.04 2.99 2.62 2dcpA12 SER 80 H -0.06 0.37 0.25 -0.55 8.46 8.47 2dcpA12 SER 80 HA -0.15 0.07 0.19 -0.75 4.49 3.84 2dcpA12 SER 80 HB2 -0.11 -0.03 -0.00 -0.04 3.95 3.76 2dcpA12 SER 80 HB3 -0.21 0.10 0.12 -0.04 3.93 3.89 2dcpA12 GLY 81 H 0.00 0.06 -0.33 -0.55 8.43 7.62 2dcpA12 GLY 81 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 2dcpA12 GLY 81 HA3 -0.01 0.22 0.67 -0.51 4.01 4.39 2dcpA12 SER 82 H -0.00 0.24 0.11 -0.55 8.46 8.27 2dcpA12 SER 82 HA -0.00 0.11 0.08 -0.75 4.49 3.93 2dcpA12 SER 82 HB2 -0.01 0.01 0.08 -0.04 3.95 4.00 2dcpA12 SER 82 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 2dcpA12 GLU 83 H 0.01 0.14 -0.35 -0.55 8.60 7.85 2dcpA12 GLU 83 HA -0.02 0.14 0.45 -0.75 4.29 4.10 2dcpA12 GLU 83 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 2dcpA12 GLU 83 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 2dcpA12 GLU 83 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 2dcpA12 GLU 83 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 2dcpA12 PHE 84 H 0.12 0.22 -0.03 -0.55 8.34 8.09 2dcpA12 PHE 84 HA -0.06 0.01 0.27 -0.75 4.62 4.09 2dcpA12 PHE 84 HB2 -0.09 0.04 0.08 -0.04 3.15 3.14 2dcpA12 PHE 84 HB3 -0.08 0.07 0.05 -0.04 3.06 3.05 2dcpA12 PHE 84 HD2 -0.06 -0.01 -0.12 -0.04 7.28 7.05 2dcpA12 PHE 84 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.18 2dcpA12 PHE 84 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 2dcpA12 ARG 85 H 0.01 0.22 -0.37 -0.55 8.46 7.77 2dcpA12 ARG 85 HA -0.29 0.04 0.34 -0.75 4.34 3.68 2dcpA12 ARG 85 HB2 -0.10 0.17 0.04 -0.04 1.90 1.97 2dcpA12 ARG 85 HB3 -0.01 -0.09 0.06 -0.04 1.80 1.72 2dcpA12 ARG 85 HG2 -0.03 -0.05 -0.11 -0.04 1.67 1.45 2dcpA12 ARG 85 HG3 -0.07 0.06 -0.08 -0.04 1.67 1.54 2dcpA12 ARG 85 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.03 2dcpA12 ARG 85 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2dcpA12 ARG 86 H -0.12 0.30 -0.27 -0.55 8.46 7.82 2dcpA12 ARG 86 HA -0.15 0.10 0.44 -0.75 4.34 3.97 2dcpA12 ARG 86 HB2 -0.08 0.10 0.15 -0.04 1.90 2.02 2dcpA12 ARG 86 HB3 -0.07 -0.05 0.07 -0.04 1.80 1.71 2dcpA12 ARG 86 HG2 -0.06 0.24 0.17 -0.04 1.67 1.98 2dcpA12 ARG 86 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 2dcpA12 ARG 86 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 2dcpA12 ARG 86 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.09 2dcpA12 GLU 87 H -0.22 0.32 -0.21 -0.55 8.60 7.94 2dcpA12 GLU 87 HA -0.13 0.01 0.38 -0.75 4.29 3.80 2dcpA12 GLU 87 HB2 -0.16 0.02 0.06 -0.04 2.09 1.97 2dcpA12 GLU 87 HB3 -0.26 0.06 0.00 -0.04 1.99 1.75 2dcpA12 GLU 87 HG2 -0.04 -0.01 -0.10 -0.04 2.34 2.15 2dcpA12 GLU 87 HG3 -0.08 -0.01 0.00 -0.04 2.34 2.21 2dcpA12 MET 88 H -0.49 0.46 -0.16 -0.55 8.47 7.74 2dcpA12 MET 88 HA -0.23 -0.01 0.37 -0.75 4.52 3.90 2dcpA12 MET 88 HB2 -0.42 0.24 0.15 -0.04 2.15 2.07 2dcpA12 MET 88 HB3 -0.25 -0.04 0.02 -0.04 2.03 1.72 2dcpA12 MET 88 HG2 -1.12 0.02 0.04 -0.04 2.63 1.53 2dcpA12 MET 88 HG3 -0.59 -0.01 -0.02 -0.04 2.56 1.90 2dcpA12 MET 88 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 2dcpA12 GLN 89 H -0.30 0.35 -0.30 -0.55 8.47 7.67 2dcpA12 GLN 89 HA -0.42 -0.01 0.45 -0.75 4.36 3.63 2dcpA12 GLN 89 HB2 -0.15 0.15 0.17 -0.04 2.15 2.27 2dcpA12 GLN 89 HB3 -0.11 -0.07 0.03 -0.04 2.02 1.83 2dcpA12 GLN 89 HG2 -1.06 -0.01 -0.06 -0.04 2.40 1.22 2dcpA12 GLN 89 HG3 -0.42 0.22 0.15 -0.04 2.39 2.31 2dcpA12 GLN 89 HE21 -0.22 0.39 0.12 -0.04 6.97 7.22 2dcpA12 GLN 89 HE22 -0.05 -0.09 0.01 -0.04 7.69 7.52 2dcpA12 ARG 90 H -0.12 0.48 -0.07 -0.55 8.46 8.20 2dcpA12 ARG 90 HA -0.01 0.00 0.32 -0.75 4.34 3.90 2dcpA12 ARG 90 HB2 -0.06 0.07 0.14 -0.04 1.90 2.01 2dcpA12 ARG 90 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.75 2dcpA12 ARG 90 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 2dcpA12 ARG 90 HG3 -0.08 0.13 0.01 -0.04 1.67 1.69 2dcpA12 ARG 90 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2dcpA12 ARG 90 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 2dcpA12 ASN 91 H -0.07 0.42 -0.31 -0.55 8.53 8.03 2dcpA12 ASN 91 HA -0.01 0.12 0.67 -0.75 4.76 4.78 2dcpA12 ASN 91 HB2 -0.04 0.10 0.04 -0.04 2.88 2.94 2dcpA12 ASN 91 HB3 -0.02 -0.07 0.15 -0.04 2.79 2.81 2dcpA12 ASN 91 HD21 -0.05 0.06 -0.05 -0.04 7.03 6.94 2dcpA12 ASN 91 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 2dcpA12 SER 92 H 0.01 0.56 -0.26 -0.55 8.46 8.22 2dcpA12 SER 92 HA 0.01 0.05 0.30 -0.75 4.49 4.10 2dcpA12 SER 92 HB2 0.23 -0.11 0.09 -0.04 3.95 4.12 2dcpA12 SER 92 HB3 -0.02 0.14 0.20 -0.04 3.93 4.21 2dcpA12 VAL 93 H 0.03 0.20 -0.41 -0.55 8.24 7.51 2dcpA12 VAL 93 HA -0.00 0.02 0.43 -0.75 4.13 3.82 2dcpA12 VAL 93 HB 0.01 0.04 0.07 -0.04 2.12 2.20 2dcpA12 VAL 93 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2dcpA12 VAL 93 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 2dcpA12 ALA 94 H 0.02 0.54 -0.19 -0.55 8.40 8.22 2dcpA12 ALA 94 HA 0.03 0.04 0.34 -0.75 4.34 4.00 2dcpA12 ALA 94 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2dcpA12 VAL 95 H 0.05 0.27 -0.27 -0.55 8.24 7.75 2dcpA12 VAL 95 HA 0.09 0.12 0.64 -0.75 4.13 4.22 2dcpA12 VAL 95 HB 0.11 0.13 0.18 -0.04 2.12 2.50 2dcpA12 VAL 95 HG13 0.19 -0.01 -0.02 -0.04 0.97 1.08 2dcpA12 VAL 95 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 2dcpA12 ARG 96 H 0.05 0.51 0.11 -0.55 8.46 8.57 2dcpA12 ARG 96 HA -0.40 0.04 0.32 -0.75 4.34 3.54 2dcpA12 ARG 96 HB2 -0.10 -0.02 0.13 -0.04 1.90 1.87 2dcpA12 ARG 96 HB3 -0.37 -0.01 -0.00 -0.04 1.80 1.38 2dcpA12 ARG 96 HG2 -0.37 -0.01 0.02 -0.04 1.67 1.27 2dcpA12 ARG 96 HG3 0.01 0.08 0.03 -0.04 1.67 1.75 2dcpA12 ARG 96 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.10 2dcpA12 ARG 96 HD3 0.00 -0.04 -0.17 -0.04 3.22 2.97 2dcpA12 ASN 97 H 0.02 0.60 -0.22 -0.55 8.53 8.38 2dcpA12 ASN 97 HA 0.04 -0.01 0.33 -0.75 4.76 4.37 2dcpA12 ASN 97 HB2 0.03 0.06 0.10 -0.04 2.88 3.03 2dcpA12 ASN 97 HB3 0.06 0.10 -0.01 -0.04 2.79 2.89 2dcpA12 ASN 97 HD21 0.03 -0.02 0.02 -0.04 7.03 7.01 2dcpA12 ASN 97 HD22 0.05 -0.04 0.02 -0.04 7.74 7.72 2dcpA12 LEU 98 H 0.15 0.39 -0.52 -0.55 8.37 7.85 2dcpA12 LEU 98 HA 0.18 0.05 0.31 -0.75 4.35 4.13 2dcpA12 LEU 98 HB2 0.11 0.20 0.15 -0.04 1.64 2.06 2dcpA12 LEU 98 HB3 0.07 -0.04 0.07 -0.04 1.64 1.70 2dcpA12 LEU 98 HG -0.02 0.04 0.07 -0.04 1.64 1.69 2dcpA12 LEU 98 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 2dcpA12 LEU 98 HD23 0.06 0.07 -0.11 -0.04 0.89 0.87 2dcpA12 PHE 99 H 0.37 0.43 -0.41 -0.55 8.34 8.18 2dcpA12 PHE 99 HA -0.00 0.05 0.48 -0.75 4.62 4.39 2dcpA12 PHE 99 HB2 -0.13 0.15 0.08 -0.04 3.15 3.21 2dcpA12 PHE 99 HB3 -0.40 -0.08 0.04 -0.04 3.06 2.57 2dcpA12 PHE 99 HD2 -0.07 0.03 0.01 -0.04 7.28 7.21 2dcpA12 PHE 99 HE2 -0.07 -0.01 -0.14 -0.04 7.38 7.13 2dcpA12 PHE 99 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 2dcpA12 HIS 100 H 0.11 0.23 -0.69 -0.55 8.41 7.51 2dcpA12 HIS 100 HA 0.12 0.14 0.79 -0.75 4.63 4.93 2dcpA12 HIS 100 HB2 0.10 0.03 0.13 -0.04 3.26 3.48 2dcpA12 HIS 100 HB3 0.07 -0.04 0.09 -0.04 3.20 3.27 2dcpA12 HIS 100 HD2 0.11 0.08 -0.09 -0.04 6.97 7.03 2dcpA12 HIS 100 HE1 0.14 -0.04 -0.05 -0.04 7.75 7.76 2dcpA12 TYR 101 H 0.14 0.25 -0.10 -0.55 8.29 8.03 2dcpA12 TYR 101 HA 0.06 0.08 0.89 -0.75 4.56 4.84 2dcpA12 TYR 101 HB2 0.04 0.14 0.07 -0.04 3.06 3.27 2dcpA12 TYR 101 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 2dcpA12 TYR 101 HD2 0.03 0.10 -0.01 -0.04 7.15 7.23 2dcpA12 TYR 101 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.76 2dcpA12 LYS 102 H -1.07 0.04 0.11 -0.55 8.42 6.94 2dcpA12 LYS 102 HA -0.22 0.09 0.59 -0.75 4.32 4.03 2dcpA12 LYS 102 HB2 -0.12 -0.01 -0.04 -0.04 1.87 1.66 2dcpA12 LYS 102 HB3 -0.10 0.10 -0.32 -0.04 1.79 1.43 2dcpA12 LYS 102 HG2 -0.18 -0.02 0.00 -0.04 1.46 1.23 2dcpA12 LYS 102 HG3 -0.15 0.10 -0.01 -0.04 1.46 1.35 2dcpA12 LYS 102 HD2 -0.03 0.03 -0.12 -0.04 1.69 1.53 2dcpA12 LYS 102 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2dcpA12 LYS 102 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.87 2dcpA12 LYS 102 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2dcpA12 GLY 103 H -0.52 0.06 0.15 -0.55 8.43 7.57 2dcpA12 GLY 103 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 2dcpA12 GLY 103 HA3 -0.10 -0.01 0.41 -0.51 4.01 3.80 2dcpA12 HIS 104 H 0.15 0.16 0.27 -0.55 8.41 8.45 2dcpA12 HIS 104 HA -0.03 0.17 0.74 -0.75 4.63 4.75 2dcpA12 HIS 104 HB2 0.01 -0.07 0.06 -0.04 3.26 3.23 2dcpA12 HIS 104 HB3 -0.00 0.12 0.06 -0.04 3.20 3.35 2dcpA12 HIS 104 HD2 -0.01 -0.14 -0.47 -0.04 6.97 6.31 2dcpA12 HIS 104 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2dcpA12 PRO 105 HA 0.03 0.11 0.49 -0.51 4.44 4.57 2dcpA12 PRO 105 HB2 0.02 0.04 -0.09 -0.04 2.28 2.21 2dcpA12 PRO 105 HB3 0.00 -0.03 -0.08 -0.04 2.02 1.87 2dcpA12 PRO 105 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 2dcpA12 PRO 105 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 2dcpA12 PRO 105 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2dcpA12 PRO 105 HD3 -0.04 0.16 0.11 -0.04 3.65 3.85 2dcpA12 ASP 106 H 0.03 0.55 0.23 -0.55 8.40 8.66 2dcpA12 ASP 106 HA 0.03 0.21 0.57 -0.75 4.63 4.69 2dcpA12 ASP 106 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2dcpA12 ASP 106 HB3 0.02 -0.33 0.06 -0.04 2.70 2.40 2dcpA12 PRO 107 HA 0.01 0.15 0.42 -0.51 4.44 4.51 2dcpA12 PRO 107 HB2 0.01 0.06 0.04 -0.04 2.28 2.34 2dcpA12 PRO 107 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 2dcpA12 PRO 107 HG2 0.01 -0.07 0.16 -0.04 2.03 2.09 2dcpA12 PRO 107 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 2dcpA12 PRO 107 HD2 0.02 0.05 0.27 -0.04 3.68 3.97 2dcpA12 PRO 107 HD3 0.02 0.24 0.22 -0.04 3.65 4.08 2dcpA12 LEU 108 H 0.01 0.02 -0.01 -0.55 8.37 7.84 2dcpA12 LEU 108 HA 0.01 0.27 0.82 -0.75 4.35 4.69 2dcpA12 LEU 108 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 2dcpA12 LEU 108 HB3 0.00 0.07 -0.00 -0.04 1.64 1.67 2dcpA12 LEU 108 HG 0.01 -0.08 0.08 -0.04 1.64 1.60 2dcpA12 LEU 108 HD13 0.00 -0.04 0.02 -0.04 0.93 0.88 2dcpA12 LEU 108 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2dcpA12 LYS 109 H 0.01 -0.02 0.05 -0.55 8.42 7.91 2dcpA12 LYS 109 HA 0.01 0.22 0.51 -0.75 4.32 4.30 2dcpA12 LYS 109 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 2dcpA12 LYS 109 HB3 0.01 -0.13 0.12 -0.04 1.79 1.75 2dcpA12 LYS 109 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 2dcpA12 LYS 109 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2dcpA12 LYS 109 HD2 0.00 0.07 0.01 -0.04 1.69 1.72 2dcpA12 LYS 109 HD3 0.00 0.05 0.00 -0.04 1.68 1.69 2dcpA12 LYS 109 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2dcpA12 LYS 109 HE3 0.00 -0.07 0.05 -0.04 2.99 2.93 2dcpA12 GLY 110 H 0.01 0.14 -0.49 -0.55 8.43 7.54 2dcpA12 GLY 110 HA2 0.01 0.23 0.30 -0.51 4.01 4.04 2dcpA12 GLY 110 HA3 0.01 0.08 0.45 -0.51 4.01 4.03 2dcpA12 ASP 111 H 0.00 0.22 0.20 -0.55 8.40 8.28 2dcpA12 ASP 111 HA 0.01 0.14 0.65 -0.75 4.63 4.68 2dcpA12 ASP 111 HB2 -0.01 0.06 0.17 -0.04 2.71 2.89 2dcpA12 ASP 111 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 2dcpA12 ALA 112 H 0.01 0.47 -0.30 -0.55 8.40 8.03 2dcpA12 ALA 112 HA 0.00 0.11 0.44 -0.75 4.34 4.14 2dcpA12 ALA 112 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2dcpA12 LEU 113 H 0.02 0.15 -0.03 -0.55 8.37 7.97 2dcpA12 LEU 113 HA 0.01 0.11 0.34 -0.75 4.35 4.06 2dcpA12 LEU 113 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2dcpA12 LEU 113 HB3 0.05 0.03 -0.00 -0.04 1.64 1.68 2dcpA12 LEU 113 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2dcpA12 LEU 113 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 2dcpA12 LEU 113 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2dcpA12 ASN 114 H 0.07 0.09 -0.28 -0.55 8.53 7.86 2dcpA12 ASN 114 HA 0.27 0.04 0.38 -0.75 4.76 4.70 2dcpA12 ASN 114 HB2 0.02 0.11 -0.16 -0.04 2.88 2.81 2dcpA12 ASN 114 HB3 0.17 -0.06 -0.15 -0.04 2.79 2.71 2dcpA12 ASN 114 HD21 0.17 -0.15 0.02 -0.04 7.03 7.04 2dcpA12 ASN 114 HD22 0.07 0.36 0.12 -0.04 7.74 8.25 2dcpA12 LYS 115 H 0.03 0.21 -0.33 -0.55 8.42 7.79 2dcpA12 LYS 115 HA 0.01 0.12 0.51 -0.75 4.32 4.21 2dcpA12 LYS 115 HB2 0.00 0.12 0.22 -0.04 1.87 2.18 2dcpA12 LYS 115 HB3 -0.01 0.09 0.21 -0.04 1.79 2.05 2dcpA12 LYS 115 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.36 2dcpA12 LYS 115 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 2dcpA12 LYS 115 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2dcpA12 LYS 115 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2dcpA12 LYS 115 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.97 2dcpA12 LYS 115 HE3 -0.05 -0.06 -0.11 -0.04 2.99 2.74 2dcpA12 ALA 116 H 0.00 0.44 -0.19 -0.55 8.40 8.11 2dcpA12 ALA 116 HA -0.06 -0.04 0.36 -0.75 4.34 3.84 2dcpA12 ALA 116 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2dcpA12 VAL 117 H 0.04 0.34 -0.39 -0.55 8.24 7.67 2dcpA12 VAL 117 HA -0.05 -0.02 0.45 -0.75 4.13 3.76 2dcpA12 VAL 117 HB 0.17 0.21 0.14 -0.04 2.12 2.60 2dcpA12 VAL 117 HG13 -0.23 0.01 -0.01 -0.04 0.97 0.70 2dcpA12 VAL 117 HG23 -0.10 -0.02 0.15 -0.04 0.95 0.94 2dcpA12 ARG 118 H -0.02 0.38 -0.16 -0.55 8.46 8.11 2dcpA12 ARG 118 HA -0.10 0.20 0.56 -0.75 4.34 4.24 2dcpA12 ARG 118 HB2 -0.03 -0.06 0.12 -0.04 1.90 1.89 2dcpA12 ARG 118 HB3 -0.08 0.15 0.31 -0.04 1.80 2.15 2dcpA12 ARG 118 HG2 -0.37 -0.14 -0.00 -0.04 1.67 1.11 2dcpA12 ARG 118 HG3 -0.24 0.05 0.07 -0.04 1.67 1.51 2dcpA12 ARG 118 HD2 0.01 0.10 0.19 -0.04 3.22 3.48 2dcpA12 ARG 118 HD3 -0.03 -0.06 0.12 -0.04 3.22 3.21 2dcpA12 GLU 119 H -0.26 0.38 0.08 -0.55 8.60 8.25 2dcpA12 GLU 119 HA -1.07 0.04 0.19 -0.75 4.29 2.69 2dcpA12 GLU 119 HB2 -0.18 0.02 0.12 -0.04 2.09 2.02 2dcpA12 GLU 119 HB3 -0.22 -0.02 0.06 -0.04 1.99 1.77 2dcpA12 GLU 119 HG2 -0.26 0.00 0.06 -0.04 2.34 2.10 2dcpA12 GLU 119 HG3 -0.17 0.14 0.10 -0.04 2.34 2.37 2dcpA12 THR 120 H -0.16 0.51 -0.06 -0.55 8.28 8.01 2dcpA12 THR 120 HA -0.08 -0.02 0.35 -0.75 4.39 3.88 2dcpA12 THR 120 HB -0.06 0.09 0.06 -0.04 4.32 4.37 2dcpA12 THR 120 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.12 2dcpA12 ALA 121 H -0.17 0.45 -0.51 -0.55 8.40 7.62 2dcpA12 ALA 121 HA 0.03 -0.03 0.55 -0.75 4.34 4.14 2dcpA12 ALA 121 HB3 0.07 0.07 0.06 -0.04 1.41 1.57 2dcpA12 HIS 122 H -0.40 0.44 -0.11 -0.55 8.41 7.79 2dcpA12 HIS 122 HA -0.55 0.01 0.46 -0.75 4.63 3.79 2dcpA12 HIS 122 HB2 -0.23 0.09 0.19 -0.04 3.26 3.27 2dcpA12 HIS 122 HB3 -0.21 -0.06 0.05 -0.04 3.20 2.95 2dcpA12 HIS 122 HD2 -2.04 -0.01 0.03 -0.04 6.97 4.90 2dcpA12 HIS 122 HE1 -0.10 -0.03 0.01 -0.04 7.75 7.58 2dcpA12 GLU 123 H -0.04 0.52 -0.06 -0.55 8.60 8.47 2dcpA12 GLU 123 HA 0.04 -0.01 0.36 -0.75 4.29 3.93 2dcpA12 GLU 123 HB2 -0.02 0.12 0.12 -0.04 2.09 2.27 2dcpA12 GLU 123 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.94 2dcpA12 GLU 123 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2dcpA12 GLU 123 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2dcpA12 THR 124 H 0.03 0.38 -0.46 -0.55 8.28 7.68 2dcpA12 THR 124 HA 0.06 -0.01 0.53 -0.75 4.39 4.21 2dcpA12 THR 124 HB 0.10 0.16 0.22 -0.04 4.32 4.76 2dcpA12 THR 124 HG23 0.06 -0.06 0.01 -0.04 1.22 1.20 2dcpA12 ILE 125 H 0.20 0.62 -0.03 -0.55 8.25 8.48 2dcpA12 ILE 125 HA 0.21 -0.04 0.40 -0.75 4.18 3.99 2dcpA12 ILE 125 HB 0.38 0.14 0.16 -0.04 1.89 2.53 2dcpA12 ILE 125 HG12 0.50 0.29 0.07 -0.04 1.49 2.30 2dcpA12 ILE 125 HG13 0.32 -0.04 0.00 -0.04 1.21 1.45 2dcpA12 ILE 125 HG23 0.29 -0.02 -0.06 -0.04 0.93 1.10 2dcpA12 ILE 125 HD13 0.22 -0.04 -0.01 -0.04 0.88 1.01 2dcpA12 SER 126 H 0.14 0.45 -0.27 -0.55 8.46 8.23 2dcpA12 SER 126 HA 0.13 -0.00 0.31 -0.75 4.49 4.17 2dcpA12 SER 126 HB2 0.07 0.22 0.09 -0.04 3.95 4.29 2dcpA12 SER 126 HB3 0.07 -0.06 0.02 -0.04 3.93 3.91 2dcpA12 ALA 127 H 0.07 0.38 -0.31 -0.55 8.40 8.00 2dcpA12 ALA 127 HA 0.04 0.02 0.54 -0.75 4.34 4.19 2dcpA12 ALA 127 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2dcpA12 ILE 128 H 0.01 0.56 0.04 -0.55 8.25 8.31 2dcpA12 ILE 128 HA -0.23 -0.05 0.31 -0.75 4.18 3.46 2dcpA12 ILE 128 HB -0.15 0.07 0.12 -0.04 1.89 1.89 2dcpA12 ILE 128 HG12 -0.13 -0.08 -0.03 -0.04 1.49 1.20 2dcpA12 ILE 128 HG13 -0.01 0.21 -0.08 -0.04 1.21 1.29 2dcpA12 ILE 128 HG23 -0.91 -0.01 -0.24 -0.04 0.93 -0.28 2dcpA12 ILE 128 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 2dcpA12 PHE 129 H 0.10 0.54 -0.32 -0.55 8.34 8.11 2dcpA12 PHE 129 HA -0.01 0.12 0.64 -0.75 4.62 4.62 2dcpA12 PHE 129 HB2 0.01 0.08 0.00 -0.04 3.15 3.21 2dcpA12 PHE 129 HB3 0.00 -0.06 0.10 -0.04 3.06 3.06 2dcpA12 PHE 129 HD2 0.00 0.07 -0.00 -0.04 7.28 7.31 2dcpA12 PHE 129 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.26 2dcpA12 PHE 129 HZ -0.03 0.03 0.02 -0.04 7.32 7.30 2dcpA12 SER 130 H 0.03 0.44 -0.41 -0.55 8.46 7.98 2dcpA12 SER 130 HA 0.06 0.01 0.42 -0.75 4.49 4.22 2dcpA12 SER 130 HB2 0.04 0.10 0.24 -0.04 3.95 4.28 2dcpA12 SER 130 HB3 0.01 0.09 0.13 -0.04 3.93 4.13 2dcpA12 GLU 131 H 0.04 0.11 0.18 -0.55 8.60 8.39 2dcpA12 GLU 131 HA 0.04 0.15 0.37 -0.75 4.29 4.10 2dcpA12 GLU 131 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 2dcpA12 GLU 131 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 2dcpA12 GLU 131 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 2dcpA12 GLU 131 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2dcpA12 GLU 132 H 0.03 0.01 -0.40 -0.55 8.60 7.69 2dcpA12 GLU 132 HA 0.02 -0.02 0.23 -0.75 4.29 3.76 2dcpA12 GLU 132 HB2 0.02 -0.00 0.06 -0.04 2.09 2.12 2dcpA12 GLU 132 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2dcpA12 GLU 132 HG2 0.01 0.00 -0.14 -0.04 2.34 2.18 2dcpA12 GLU 132 HG3 0.01 -0.02 0.02 -0.04 2.34 2.32 2dcpA12 ASN 133 H 0.01 0.25 0.04 -0.55 8.53 8.29 2dcpA12 ASN 133 HA 0.01 0.15 0.55 -0.75 4.76 4.72 2dcpA12 ASN 133 HB2 0.01 -0.07 -0.02 -0.04 2.88 2.75 2dcpA12 ASN 133 HB3 0.01 -0.00 0.11 -0.04 2.79 2.86 2dcpA12 ASN 133 HD21 0.01 -0.02 0.19 -0.04 7.03 7.17 2dcpA12 ASN 133 HD22 0.01 -0.04 0.08 -0.04 7.74 7.76 2dcpA12 GLY 134 H 0.01 0.30 0.23 -0.55 8.43 8.43 2dcpA12 GLY 134 HA2 0.01 0.11 0.46 -0.51 4.01 4.08 2dcpA12 GLY 134 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 2dcpA12 SER 135 H 0.01 0.07 0.18 -0.55 8.46 8.17 2dcpA12 SER 135 HA 0.01 0.17 0.71 -0.75 4.49 4.62 2dcpA12 SER 135 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2dcpA12 SER 135 HB3 0.00 0.09 -0.13 -0.04 3.93 3.85 2dcpA12 GLY 136 H 0.01 -0.03 0.14 -0.55 8.43 8.00 2dcpA12 GLY 136 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 2dcpA12 GLY 136 HA3 0.01 0.08 0.30 -0.51 4.01 3.88 2dcpA12 PRO 137 HA 0.00 0.14 0.25 -0.51 4.44 4.32 2dcpA12 PRO 137 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2dcpA12 PRO 137 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2dcpA12 PRO 137 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2dcpA12 PRO 137 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 2dcpA12 PRO 137 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2dcpA12 PRO 137 HD3 0.01 0.02 0.01 -0.04 3.65 3.65 2dcpA12 SER 138 H 0.00 -0.02 -0.37 -0.55 8.46 7.53 2dcpA12 SER 138 HA 0.00 0.03 0.26 -0.75 4.49 4.02 2dcpA12 SER 138 HB2 0.01 -0.06 0.03 -0.04 3.95 3.89 2dcpA12 SER 138 HB3 0.00 0.05 -0.14 -0.04 3.93 3.81 2dcpA12 SER 139 H 0.00 0.08 0.15 -0.55 8.46 8.15 2dcpA12 SER 139 HA 0.00 0.03 0.61 -0.75 4.49 4.37 2dcpA12 SER 139 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.92 2dcpA12 SER 139 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 2dcpA12 GLY 140 H -0.00 0.10 0.06 -0.55 8.43 8.04 2dcpA12 GLY 140 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 2dcpA12 GLY 140 HA3 -0.00 0.14 0.10 -0.51 4.01 3.74