============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 9 1.040 -2.303 3.875 -6.933 -99.200 -91.000 TRP6 9 1.020 -0.254 2.832 -6.459 -99.200 -91.000 TYR 18 0.840 3.013 -3.425 8.739 -99.200 -91.000 HIS 19 0.900 -4.345 0.338 8.476 -99.200 -91.000 TYR 20 0.840 -2.455 -4.174 1.030 -99.200 -91.000 TYR 21 0.840 -1.925 3.658 0.959 -99.200 -91.000 TYR 22 0.840 -4.180 -4.265 -6.560 -99.200 -91.000 TRP 31 1.040 5.565 -1.676 1.987 -99.200 -91.000 TRP6 31 1.020 3.953 -3.251 2.646 -99.200 -91.000 PHE 37 1.000 -5.441 5.712 -1.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A13 GLY 1 HA2 -0.01 -0.09 0.23 -0.51 4.01 3.63 2dk1A13 GLY 1 HA3 -0.01 0.01 0.14 -0.51 4.01 3.64 2dk1A13 SER 2 H -0.01 0.12 0.13 -0.55 8.46 8.15 2dk1A13 SER 2 HA -0.01 0.20 1.02 -0.75 4.49 4.95 2dk1A13 SER 2 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 2dk1A13 SER 2 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.95 2dk1A13 SER 3 H -0.00 0.12 0.17 -0.55 8.46 8.20 2dk1A13 SER 3 HA -0.00 0.15 0.71 -0.75 4.49 4.60 2dk1A13 SER 3 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2dk1A13 SER 3 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 2dk1A13 GLY 4 H -0.00 0.05 0.04 -0.55 8.43 7.97 2dk1A13 GLY 4 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2dk1A13 GLY 4 HA3 -0.00 0.22 0.87 -0.51 4.01 4.58 2dk1A13 SER 5 H 0.01 0.18 0.21 -0.55 8.46 8.32 2dk1A13 SER 5 HA 0.00 0.29 0.83 -0.75 4.49 4.86 2dk1A13 SER 5 HB2 0.01 -0.07 -0.16 -0.04 3.95 3.68 2dk1A13 SER 5 HB3 0.02 -0.03 -0.08 -0.04 3.93 3.80 2dk1A13 SER 6 H 0.03 0.32 0.08 -0.55 8.46 8.35 2dk1A13 SER 6 HA 0.05 0.02 0.60 -0.75 4.49 4.40 2dk1A13 SER 6 HB2 0.02 0.02 -0.33 -0.04 3.95 3.62 2dk1A13 SER 6 HB3 0.03 0.06 0.05 -0.04 3.93 4.03 2dk1A13 GLY 7 H 0.09 0.09 0.06 -0.55 8.43 8.12 2dk1A13 GLY 7 HA2 0.22 -0.03 0.34 -0.51 4.01 4.04 2dk1A13 GLY 7 HA3 0.28 0.19 0.67 -0.51 4.01 4.64 2dk1A13 ARG 8 H 0.21 0.14 0.07 -0.55 8.46 8.32 2dk1A13 ARG 8 HA 0.20 0.30 1.00 -0.75 4.34 5.08 2dk1A13 ARG 8 HB2 -0.09 -0.24 0.22 -0.04 1.90 1.74 2dk1A13 ARG 8 HB3 0.04 0.12 0.07 -0.04 1.80 1.98 2dk1A13 ARG 8 HG2 0.02 -0.12 -0.04 -0.04 1.67 1.49 2dk1A13 ARG 8 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 2dk1A13 ARG 8 HD2 0.07 0.16 -0.18 -0.04 3.22 3.22 2dk1A13 ARG 8 HD3 0.08 -0.13 -0.56 -0.04 3.22 2.57 2dk1A13 TRP 9 H 0.49 0.33 0.14 -0.55 7.97 8.38 2dk1A13 TRP 9 HA 0.06 0.32 1.04 -0.75 4.62 5.29 2dk1A13 TRP 9 HB2 0.10 -0.05 -0.03 -0.04 3.23 3.21 2dk1A13 TRP 9 HB3 -0.12 0.07 0.09 -0.04 3.23 3.23 2dk1A13 TRP 9 HD1 0.06 -0.12 -0.49 -0.04 7.22 6.64 2dk1A13 TRP 9 HE1 -0.02 -0.03 -0.09 -0.04 10.20 10.03 2dk1A13 TRP 9 HE3 -0.05 0.04 -0.39 -0.04 7.59 7.15 2dk1A13 TRP 9 HZ2 -0.05 -0.01 -0.08 -0.04 7.44 7.26 2dk1A13 TRP 9 HZ3 -0.07 0.04 -0.25 -0.04 7.13 6.81 2dk1A13 TRP 9 HH2 -0.07 0.00 -0.16 -0.04 7.19 6.92 2dk1A13 VAL 10 H 0.38 0.37 0.30 -0.55 8.24 8.74 2dk1A13 VAL 10 HA 0.45 0.15 0.85 -0.75 4.13 4.82 2dk1A13 VAL 10 HB 0.19 0.06 -0.08 -0.04 2.12 2.25 2dk1A13 VAL 10 HG13 0.19 0.01 -0.07 -0.04 0.97 1.06 2dk1A13 VAL 10 HG23 0.34 -0.03 -0.11 -0.04 0.95 1.10 2dk1A13 GLU 11 H 0.41 0.16 0.16 -0.55 8.60 8.78 2dk1A13 GLU 11 HA 0.18 0.31 0.93 -0.75 4.29 4.96 2dk1A13 GLU 11 HB2 0.69 -0.06 0.07 -0.04 2.09 2.75 2dk1A13 GLU 11 HB3 0.33 -0.06 0.20 -0.04 1.99 2.42 2dk1A13 GLU 11 HG2 0.06 0.11 -0.17 -0.04 2.34 2.31 2dk1A13 GLU 11 HG3 0.12 0.09 -0.05 -0.04 2.34 2.47 2dk1A13 GLY 12 H -0.43 0.52 0.28 -0.55 8.43 8.26 2dk1A13 GLY 12 HA2 -0.18 0.18 0.85 -0.51 4.01 4.35 2dk1A13 GLY 12 HA3 -0.38 -0.02 0.34 -0.51 4.01 3.44 2dk1A13 ILE 13 H -0.24 0.26 0.21 -0.55 8.25 7.92 2dk1A13 ILE 13 HA -0.17 0.38 0.77 -0.75 4.18 4.41 2dk1A13 ILE 13 HB -0.10 -0.04 -0.06 -0.04 1.89 1.66 2dk1A13 ILE 13 HG12 -0.32 -0.08 -0.80 -0.04 1.49 0.24 2dk1A13 ILE 13 HG13 -0.31 -0.01 -0.17 -0.04 1.21 0.67 2dk1A13 ILE 13 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 2dk1A13 ILE 13 HD13 -0.84 0.03 -0.28 -0.04 0.88 -0.25 2dk1A13 THR 14 H 0.25 0.20 0.20 -0.55 8.28 8.38 2dk1A13 THR 14 HA 0.23 0.22 0.84 -0.75 4.39 4.93 2dk1A13 THR 14 HB 0.48 0.03 -0.10 -0.04 4.32 4.69 2dk1A13 THR 14 HG23 0.41 0.07 -0.01 -0.04 1.22 1.65 2dk1A13 SER 15 H 0.11 0.13 0.14 -0.55 8.46 8.29 2dk1A13 SER 15 HA 0.07 0.05 0.34 -0.75 4.49 4.20 2dk1A13 SER 15 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 2dk1A13 SER 15 HB3 0.03 0.05 -0.02 -0.04 3.93 3.95 2dk1A13 GLU 16 H 0.07 0.13 0.13 -0.55 8.60 8.39 2dk1A13 GLU 16 HA 0.07 0.02 0.43 -0.75 4.29 4.06 2dk1A13 GLU 16 HB2 0.12 -0.06 -0.35 -0.04 2.09 1.76 2dk1A13 GLU 16 HB3 0.29 -0.03 0.35 -0.04 1.99 2.57 2dk1A13 GLU 16 HG2 0.15 -0.00 -0.02 -0.04 2.34 2.42 2dk1A13 GLU 16 HG3 0.09 0.03 -0.05 -0.04 2.34 2.37 2dk1A13 GLY 17 H 0.26 0.25 -0.03 -0.55 8.43 8.36 2dk1A13 GLY 17 HA2 0.07 0.05 0.22 -0.51 4.01 3.85 2dk1A13 GLY 17 HA3 0.08 0.11 0.64 -0.51 4.01 4.33 2dk1A13 TYR 18 H 0.37 0.17 0.10 -0.55 8.29 8.38 2dk1A13 TYR 18 HA 0.15 0.15 0.71 -0.75 4.56 4.82 2dk1A13 TYR 18 HB2 0.16 -0.02 0.15 -0.04 3.06 3.31 2dk1A13 TYR 18 HB3 0.23 0.02 -0.08 -0.04 2.98 3.12 2dk1A13 TYR 18 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 2dk1A13 TYR 18 HE2 -0.20 -0.00 -0.02 -0.04 6.85 6.58 2dk1A13 HIS 19 H 0.29 0.17 0.18 -0.55 8.41 8.51 2dk1A13 HIS 19 HA -0.11 0.38 0.79 -0.75 4.63 4.93 2dk1A13 HIS 19 HB2 -0.07 -0.05 0.25 -0.04 3.26 3.35 2dk1A13 HIS 19 HB3 -0.09 0.03 0.11 -0.04 3.20 3.20 2dk1A13 HIS 19 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 2dk1A13 HIS 19 HE1 -0.03 0.03 0.04 -0.04 7.75 7.74 2dk1A13 TYR 20 H -0.24 0.22 0.11 -0.55 8.29 7.83 2dk1A13 TYR 20 HA -0.11 0.26 0.89 -0.75 4.56 4.85 2dk1A13 TYR 20 HB2 -0.13 0.01 0.01 -0.04 3.06 2.91 2dk1A13 TYR 20 HB3 0.46 -0.04 -0.12 -0.04 2.98 3.24 2dk1A13 TYR 20 HD2 0.12 0.04 -0.47 -0.04 7.15 6.81 2dk1A13 TYR 20 HE2 0.06 0.09 -0.37 -0.04 6.85 6.60 2dk1A13 TYR 21 H 0.17 0.52 0.31 -0.55 8.29 8.74 2dk1A13 TYR 21 HA 0.12 0.30 1.11 -0.75 4.56 5.34 2dk1A13 TYR 21 HB2 0.06 0.14 0.18 -0.04 3.06 3.39 2dk1A13 TYR 21 HB3 -0.04 -0.09 0.01 -0.04 2.98 2.82 2dk1A13 TYR 21 HD2 -0.23 0.18 -0.18 -0.04 7.15 6.89 2dk1A13 TYR 21 HE2 0.05 -0.06 -0.10 -0.04 6.85 6.70 2dk1A13 TYR 22 H 0.46 0.44 0.35 -0.55 8.29 8.99 2dk1A13 TYR 22 HA 0.05 0.21 1.05 -0.75 4.56 5.12 2dk1A13 TYR 22 HB2 0.18 0.00 0.03 -0.04 3.06 3.23 2dk1A13 TYR 22 HB3 0.19 0.01 0.12 -0.04 2.98 3.25 2dk1A13 TYR 22 HD2 -0.04 -0.06 -0.18 -0.04 7.15 6.83 2dk1A13 TYR 22 HE2 -0.07 -0.05 -0.16 -0.04 6.85 6.53 2dk1A13 ASP 23 H -1.39 0.73 0.35 -0.55 8.40 7.55 2dk1A13 ASP 23 HA -1.07 0.35 1.23 -0.75 4.63 4.39 2dk1A13 ASP 23 HB2 -1.03 0.08 0.18 -0.04 2.71 1.90 2dk1A13 ASP 23 HB3 -0.85 -0.31 0.11 -0.04 2.70 1.61 2dk1A13 LEU 24 H -0.40 0.36 0.18 -0.55 8.37 7.96 2dk1A13 LEU 24 HA 0.02 0.21 0.63 -0.75 4.35 4.45 2dk1A13 LEU 24 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 2dk1A13 LEU 24 HB3 0.24 0.03 -0.04 -0.04 1.64 1.83 2dk1A13 LEU 24 HG -0.08 -0.05 0.04 -0.04 1.64 1.50 2dk1A13 LEU 24 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 2dk1A13 LEU 24 HD23 0.13 -0.00 -0.35 -0.04 0.89 0.63 2dk1A13 ILE 25 H -0.32 0.06 0.08 -0.55 8.25 7.52 2dk1A13 ILE 25 HA -0.10 0.09 0.35 -0.75 4.18 3.76 2dk1A13 ILE 25 HB -0.27 -0.16 0.14 -0.04 1.89 1.56 2dk1A13 ILE 25 HG12 -0.08 0.04 0.07 -0.04 1.49 1.49 2dk1A13 ILE 25 HG13 -0.11 0.03 0.13 -0.04 1.21 1.21 2dk1A13 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2dk1A13 ILE 25 HD13 -0.35 -0.04 0.21 -0.04 0.88 0.65 2dk1A13 SER 26 H -0.26 -0.22 -0.15 -0.55 8.46 7.28 2dk1A13 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.95 2dk1A13 SER 26 HB2 -0.13 -0.11 -0.02 -0.04 3.95 3.65 2dk1A13 SER 26 HB3 -0.11 0.04 -0.14 -0.04 3.93 3.68 2dk1A13 GLY 27 H -0.33 -0.32 -0.01 -0.55 8.43 7.22 2dk1A13 GLY 27 HA2 -0.32 0.33 0.41 -0.51 4.01 3.92 2dk1A13 GLY 27 HA3 -0.07 0.19 0.91 -0.51 4.01 4.54 2dk1A13 ALA 28 H -0.59 -0.09 0.25 -0.55 8.40 7.42 2dk1A13 ALA 28 HA -0.20 0.26 0.86 -0.75 4.34 4.50 2dk1A13 ALA 28 HB3 -0.31 0.00 0.07 -0.04 1.41 1.14 2dk1A13 SER 29 H -0.12 0.28 0.23 -0.55 8.46 8.31 2dk1A13 SER 29 HA -0.05 0.23 0.88 -0.75 4.49 4.79 2dk1A13 SER 29 HB2 -0.31 0.02 0.04 -0.04 3.95 3.65 2dk1A13 SER 29 HB3 -0.12 0.05 -0.15 -0.04 3.93 3.67 2dk1A13 GLN 30 H 0.03 0.69 0.34 -0.55 8.47 8.98 2dk1A13 GLN 30 HA -0.31 0.05 0.58 -0.75 4.36 3.92 2dk1A13 GLN 30 HB2 0.07 0.08 0.03 -0.04 2.15 2.29 2dk1A13 GLN 30 HB3 0.25 -0.00 -0.17 -0.04 2.02 2.05 2dk1A13 GLN 30 HG2 0.08 0.43 -0.43 -0.04 2.40 2.43 2dk1A13 GLN 30 HG3 0.07 -0.31 0.09 -0.04 2.39 2.20 2dk1A13 GLN 30 HE21 0.03 0.00 -0.07 -0.04 6.97 6.90 2dk1A13 GLN 30 HE22 0.06 0.03 -0.01 -0.04 7.69 7.74 2dk1A13 TRP 31 H -0.06 0.07 0.18 -0.55 7.97 7.61 2dk1A13 TRP 31 HA 0.08 0.08 0.67 -0.75 4.62 4.70 2dk1A13 TRP 31 HB2 0.07 -0.05 0.15 -0.04 3.23 3.36 2dk1A13 TRP 31 HB3 0.09 0.05 0.05 -0.04 3.23 3.38 2dk1A13 TRP 31 HD1 0.04 0.01 0.06 -0.04 7.22 7.29 2dk1A13 TRP 31 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.17 2dk1A13 TRP 31 HE3 0.14 0.06 -0.07 -0.04 7.59 7.69 2dk1A13 TRP 31 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.30 2dk1A13 TRP 31 HZ3 0.16 -0.01 -0.11 -0.04 7.13 7.13 2dk1A13 TRP 31 HH2 -0.11 -0.02 -0.04 -0.04 7.19 6.98 2dk1A13 GLU 32 H 0.26 -0.06 0.08 -0.55 8.60 8.33 2dk1A13 GLU 32 HA 0.19 0.09 0.34 -0.75 4.29 4.15 2dk1A13 GLU 32 HB2 0.08 -0.05 0.01 -0.04 2.09 2.09 2dk1A13 GLU 32 HB3 0.04 0.09 0.03 -0.04 1.99 2.10 2dk1A13 GLU 32 HG2 0.08 0.05 0.05 -0.04 2.34 2.48 2dk1A13 GLU 32 HG3 0.16 -0.05 0.05 -0.04 2.34 2.45 2dk1A13 LYS 33 H 0.02 0.11 0.12 -0.55 8.42 8.12 2dk1A13 LYS 33 HA -0.42 0.22 0.78 -0.75 4.32 4.14 2dk1A13 LYS 33 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2dk1A13 LYS 33 HB3 -0.11 -0.00 0.04 -0.04 1.79 1.68 2dk1A13 LYS 33 HG2 -0.35 0.08 -0.02 -0.04 1.46 1.13 2dk1A13 LYS 33 HG3 -0.89 -0.01 0.00 -0.04 1.46 0.52 2dk1A13 LYS 33 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.56 2dk1A13 LYS 33 HD3 0.09 -0.06 -0.18 -0.04 1.68 1.49 2dk1A13 LYS 33 HE2 0.09 -0.04 -0.03 -0.04 2.99 2.97 2dk1A13 LYS 33 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 2dk1A13 PRO 34 HA -0.35 0.10 0.46 -0.51 4.44 4.14 2dk1A13 PRO 34 HB2 -0.84 0.03 -0.14 -0.04 2.28 1.29 2dk1A13 PRO 34 HB3 -1.05 0.04 -0.02 -0.04 2.02 0.94 2dk1A13 PRO 34 HG2 -2.06 -0.07 -0.01 -0.04 2.03 -0.15 2dk1A13 PRO 34 HG3 -3.76 0.08 -0.05 -0.04 2.03 -1.74 2dk1A13 PRO 34 HD2 -0.89 0.03 0.18 -0.04 3.68 2.96 2dk1A13 PRO 34 HD3 -0.82 0.37 0.20 -0.04 3.65 3.36 2dk1A13 GLU 35 H -0.15 0.12 0.08 -0.55 8.60 8.10 2dk1A13 GLU 35 HA -0.09 0.13 0.39 -0.75 4.29 3.96 2dk1A13 GLU 35 HB2 -0.06 -0.03 0.15 -0.04 2.09 2.12 2dk1A13 GLU 35 HB3 -0.04 -0.02 0.22 -0.04 1.99 2.12 2dk1A13 GLU 35 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 2dk1A13 GLU 35 HG3 -0.04 0.08 -0.02 -0.04 2.34 2.32 2dk1A13 GLY 36 H -0.13 0.60 0.28 -0.55 8.43 8.64 2dk1A13 GLY 36 HA2 -0.02 0.04 0.50 -0.51 4.01 4.02 2dk1A13 GLY 36 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 2dk1A13 PHE 37 H -0.12 0.06 0.07 -0.55 8.34 7.79 2dk1A13 PHE 37 HA -0.09 0.03 0.28 -0.75 4.62 4.08 2dk1A13 PHE 37 HB2 -0.49 -0.01 0.14 -0.04 3.15 2.74 2dk1A13 PHE 37 HB3 -0.35 0.04 -0.04 -0.04 3.06 2.66 2dk1A13 PHE 37 HD2 -0.17 0.00 -0.04 -0.04 7.28 7.03 2dk1A13 PHE 37 HE2 0.11 0.09 -0.21 -0.04 7.38 7.32 2dk1A13 PHE 37 HZ 0.16 -0.10 -0.01 -0.04 7.32 7.32 2dk1A13 GLN 38 H -0.92 0.03 0.00 -0.55 8.47 7.04 2dk1A13 GLN 38 HA -0.12 0.04 0.38 -0.75 4.36 3.91 2dk1A13 GLN 38 HB2 -0.13 0.04 -0.22 -0.04 2.15 1.79 2dk1A13 GLN 38 HB3 -0.12 -0.03 0.15 -0.04 2.02 1.99 2dk1A13 GLN 38 HG2 -0.06 -0.08 0.21 -0.04 2.40 2.43 2dk1A13 GLN 38 HG3 -0.06 0.17 0.08 -0.04 2.39 2.54 2dk1A13 GLN 38 HE21 -0.04 0.04 0.00 -0.04 6.97 6.93 2dk1A13 GLN 38 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.57 2dk1A13 GLY 39 H -0.20 0.08 0.11 -0.55 8.43 7.88 2dk1A13 GLY 39 HA2 -0.20 0.18 0.67 -0.51 4.01 4.15 2dk1A13 GLY 39 HA3 -0.09 -0.03 0.31 -0.51 4.01 3.68 2dk1A13 ASP 40 H -0.03 0.07 -0.16 -0.55 8.40 7.73 2dk1A13 ASP 40 HA 0.01 0.00 0.37 -0.75 4.63 4.26 2dk1A13 ASP 40 HB2 -0.03 0.02 -0.29 -0.04 2.71 2.37 2dk1A13 ASP 40 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 2dk1A13 LEU 41 H 0.03 0.08 0.04 -0.55 8.37 7.98 2dk1A13 LEU 41 HA 0.03 -0.05 0.39 -0.75 4.35 3.96 2dk1A13 LEU 41 HB2 0.01 -0.04 0.02 -0.04 1.64 1.60 2dk1A13 LEU 41 HB3 0.01 0.16 -0.18 -0.04 1.64 1.58 2dk1A13 LEU 41 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2dk1A13 LEU 41 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2dk1A13 LEU 41 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2dk1A13 LYS 42 H 0.03 0.01 0.03 -0.55 8.42 7.94 2dk1A13 LYS 42 HA 0.02 -0.06 0.35 -0.75 4.32 3.88 2dk1A13 LYS 42 HB2 0.01 -0.01 -0.27 -0.04 1.87 1.56 2dk1A13 LYS 42 HB3 0.01 0.06 0.15 -0.04 1.79 1.96 2dk1A13 LYS 42 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 2dk1A13 LYS 42 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 2dk1A13 LYS 42 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 2dk1A13 LYS 42 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2dk1A13 LYS 42 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2dk1A13 LYS 42 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2dk1A13 LYS 43 H -0.01 0.06 -0.03 -0.55 8.42 7.88 2dk1A13 LYS 43 HA -0.03 0.28 0.94 -0.75 4.32 4.76 2dk1A13 LYS 43 HB2 -0.07 -0.46 0.05 -0.04 1.87 1.35 2dk1A13 LYS 43 HB3 -0.10 0.15 0.06 -0.04 1.79 1.86 2dk1A13 LYS 43 HG2 -0.03 0.37 -0.26 -0.04 1.46 1.51 2dk1A13 LYS 43 HG3 -0.05 -0.05 -0.10 -0.04 1.46 1.22 2dk1A13 LYS 43 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 2dk1A13 LYS 43 HD3 -0.03 0.00 0.13 -0.04 1.68 1.73 2dk1A13 LYS 43 HE2 -0.02 0.05 0.02 -0.04 2.99 2.99 2dk1A13 LYS 43 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2dk1A13 THR 44 H -0.02 0.24 0.09 -0.55 8.28 8.04 2dk1A13 THR 44 HA -0.02 0.14 0.89 -0.75 4.39 4.66 2dk1A13 THR 44 HB 0.00 -0.04 -0.07 -0.04 4.32 4.18 2dk1A13 THR 44 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2dk1A13 SER 45 H -0.00 0.15 0.11 -0.55 8.46 8.17 2dk1A13 SER 45 HA -0.01 0.26 0.96 -0.75 4.49 4.93 2dk1A13 SER 45 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 2dk1A13 SER 45 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2dk1A13 GLY 46 H -0.00 0.34 0.00 -0.55 8.43 8.22 2dk1A13 GLY 46 HA2 0.01 0.14 0.81 -0.51 4.01 4.45 2dk1A13 GLY 46 HA3 0.00 0.00 0.22 -0.51 4.01 3.72 2dk1A13 PRO 47 HA 0.00 0.15 0.50 -0.51 4.44 4.58 2dk1A13 PRO 47 HB2 0.00 0.12 -0.05 -0.04 2.28 2.32 2dk1A13 PRO 47 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2dk1A13 PRO 47 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 2dk1A13 PRO 47 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 2dk1A13 PRO 47 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 2dk1A13 PRO 47 HD3 0.01 0.18 0.01 -0.04 3.65 3.80 2dk1A13 SER 48 H 0.00 -0.01 -0.05 -0.55 8.46 7.85 2dk1A13 SER 48 HA 0.00 -0.06 0.29 -0.75 4.49 3.96 2dk1A13 SER 48 HB2 0.00 0.25 -0.44 -0.04 3.95 3.73 2dk1A13 SER 48 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2dk1A13 SER 49 H 0.00 0.03 0.10 -0.55 8.46 8.05 2dk1A13 SER 49 HA 0.00 -0.02 0.30 -0.75 4.49 4.01 2dk1A13 SER 49 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2dk1A13 SER 49 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 2dk1A13 GLY 50 H 0.00 0.05 0.07 -0.55 8.43 8.01 2dk1A13 GLY 50 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 2dk1A13 GLY 50 HA3 0.00 0.11 0.25 -0.51 4.01 3.86