============================================================================= 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 -2.222 3.874 -7.016 -99.200 -91.000 TRP6 9 1.020 -0.179 2.835 -6.509 -99.200 -91.000 TYR 18 0.840 2.696 -4.886 9.084 -99.200 -91.000 HIS 19 0.900 -4.423 0.083 8.451 -99.200 -91.000 TYR 20 0.840 -2.188 -3.987 0.357 -99.200 -91.000 TYR 21 0.840 -2.258 3.690 0.915 -99.200 -91.000 TYR 22 0.840 -4.347 -4.298 -6.542 -99.200 -91.000 TRP 31 1.040 6.100 -1.592 1.562 -99.200 -91.000 TRP6 31 1.020 4.692 -3.462 1.755 -99.200 -91.000 PHE 37 1.000 -5.589 5.774 -1.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A1 GLY 1 HA2 0.00 -0.03 0.17 -0.51 4.01 3.65 2dk1A1 GLY 1 HA3 0.00 -0.10 0.18 -0.51 4.01 3.59 2dk1A1 SER 2 H 0.00 0.04 0.10 -0.55 8.46 8.05 2dk1A1 SER 2 HA -0.00 0.22 0.96 -0.75 4.49 4.92 2dk1A1 SER 2 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2dk1A1 SER 2 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 2dk1A1 SER 3 H 0.00 0.11 0.18 -0.55 8.46 8.20 2dk1A1 SER 3 HA -0.00 0.24 0.90 -0.75 4.49 4.88 2dk1A1 SER 3 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2dk1A1 SER 3 HB3 0.00 -0.00 -0.12 -0.04 3.93 3.77 2dk1A1 GLY 4 H -0.00 0.11 0.11 -0.55 8.43 8.11 2dk1A1 GLY 4 HA2 0.00 0.07 0.51 -0.51 4.01 4.08 2dk1A1 GLY 4 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2dk1A1 SER 5 H 0.01 0.12 0.23 -0.55 8.46 8.27 2dk1A1 SER 5 HA 0.02 0.10 0.77 -0.75 4.49 4.62 2dk1A1 SER 5 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2dk1A1 SER 5 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2dk1A1 SER 6 H 0.03 0.03 0.12 -0.55 8.46 8.08 2dk1A1 SER 6 HA 0.04 -0.04 0.37 -0.75 4.49 4.11 2dk1A1 SER 6 HB2 0.02 -0.10 -0.37 -0.04 3.95 3.47 2dk1A1 SER 6 HB3 0.04 0.19 0.09 -0.04 3.93 4.21 2dk1A1 GLY 7 H 0.08 0.13 0.14 -0.55 8.43 8.24 2dk1A1 GLY 7 HA2 0.20 0.07 0.57 -0.51 4.01 4.34 2dk1A1 GLY 7 HA3 0.25 0.04 0.27 -0.51 4.01 4.06 2dk1A1 ARG 8 H 0.21 0.10 0.09 -0.55 8.46 8.30 2dk1A1 ARG 8 HA 0.17 0.30 1.01 -0.75 4.34 5.07 2dk1A1 ARG 8 HB2 -0.11 -0.29 0.21 -0.04 1.90 1.67 2dk1A1 ARG 8 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 2dk1A1 ARG 8 HG2 0.01 -0.07 -0.06 -0.04 1.67 1.51 2dk1A1 ARG 8 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.55 2dk1A1 ARG 8 HD2 0.06 0.09 -0.25 -0.04 3.22 3.08 2dk1A1 ARG 8 HD3 0.06 0.17 -0.79 -0.04 3.22 2.63 2dk1A1 TRP 9 H 0.43 0.39 0.15 -0.55 7.97 8.39 2dk1A1 TRP 9 HA 0.01 0.32 1.02 -0.75 4.62 5.22 2dk1A1 TRP 9 HB2 0.06 0.00 -0.08 -0.04 3.23 3.18 2dk1A1 TRP 9 HB3 -0.12 0.03 -0.00 -0.04 3.23 3.10 2dk1A1 TRP 9 HD1 0.01 -0.09 -0.50 -0.04 7.22 6.60 2dk1A1 TRP 9 HE1 -0.04 -0.04 -0.07 -0.04 10.20 10.01 2dk1A1 TRP 9 HE3 -0.09 0.07 -0.38 -0.04 7.59 7.15 2dk1A1 TRP 9 HZ2 -0.07 -0.01 -0.07 -0.04 7.44 7.25 2dk1A1 TRP 9 HZ3 -0.09 0.03 -0.27 -0.04 7.13 6.76 2dk1A1 TRP 9 HH2 -0.09 -0.00 -0.16 -0.04 7.19 6.90 2dk1A1 VAL 10 H 0.29 0.42 0.29 -0.55 8.24 8.69 2dk1A1 VAL 10 HA 0.44 0.17 0.85 -0.75 4.13 4.83 2dk1A1 VAL 10 HB 0.15 0.08 -0.05 -0.04 2.12 2.26 2dk1A1 VAL 10 HG13 0.16 0.01 -0.13 -0.04 0.97 0.97 2dk1A1 VAL 10 HG23 0.25 -0.02 -0.09 -0.04 0.95 1.05 2dk1A1 GLU 11 H 0.43 0.18 0.17 -0.55 8.60 8.84 2dk1A1 GLU 11 HA 0.07 0.26 0.87 -0.75 4.29 4.73 2dk1A1 GLU 11 HB2 0.76 -0.03 0.08 -0.04 2.09 2.85 2dk1A1 GLU 11 HB3 0.34 -0.00 0.19 -0.04 1.99 2.47 2dk1A1 GLU 11 HG2 0.08 0.03 -0.12 -0.04 2.34 2.30 2dk1A1 GLU 11 HG3 -0.14 0.08 -0.04 -0.04 2.34 2.19 2dk1A1 GLY 12 H -0.37 0.75 0.35 -0.55 8.43 8.61 2dk1A1 GLY 12 HA2 -0.03 0.17 0.81 -0.51 4.01 4.45 2dk1A1 GLY 12 HA3 -0.07 -0.03 0.37 -0.51 4.01 3.77 2dk1A1 ILE 13 H 0.32 0.28 0.22 -0.55 8.25 8.52 2dk1A1 ILE 13 HA 0.22 0.33 0.72 -0.75 4.18 4.70 2dk1A1 ILE 13 HB 0.01 -0.03 -0.07 -0.04 1.89 1.76 2dk1A1 ILE 13 HG12 -0.15 -0.04 -0.79 -0.04 1.49 0.47 2dk1A1 ILE 13 HG13 -0.17 -0.02 -0.17 -0.04 1.21 0.81 2dk1A1 ILE 13 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2dk1A1 ILE 13 HD13 -0.45 0.02 -0.27 -0.04 0.88 0.14 2dk1A1 THR 14 H 0.11 0.20 0.19 -0.55 8.28 8.24 2dk1A1 THR 14 HA -0.06 0.22 0.84 -0.75 4.39 4.63 2dk1A1 THR 14 HB -0.00 -0.08 0.17 -0.04 4.32 4.36 2dk1A1 THR 14 HG23 -0.46 0.08 -0.23 -0.04 1.22 0.57 2dk1A1 SER 15 H 0.01 0.13 0.13 -0.55 8.46 8.19 2dk1A1 SER 15 HA -0.06 0.05 0.34 -0.75 4.49 4.07 2dk1A1 SER 15 HB2 0.02 0.03 0.16 -0.04 3.95 4.11 2dk1A1 SER 15 HB3 0.05 -0.00 0.09 -0.04 3.93 4.02 2dk1A1 GLU 16 H -0.13 0.14 0.13 -0.55 8.60 8.19 2dk1A1 GLU 16 HA -0.19 0.01 0.43 -0.75 4.29 3.79 2dk1A1 GLU 16 HB2 -0.37 -0.06 -0.33 -0.04 2.09 1.29 2dk1A1 GLU 16 HB3 -1.42 -0.01 0.38 -0.04 1.99 0.91 2dk1A1 GLU 16 HG2 -0.26 0.01 -0.05 -0.04 2.34 1.99 2dk1A1 GLU 16 HG3 -0.19 0.01 0.02 -0.04 2.34 2.14 2dk1A1 GLY 17 H -0.72 0.24 -0.12 -0.55 8.43 7.29 2dk1A1 GLY 17 HA2 -0.10 0.05 0.22 -0.51 4.01 3.67 2dk1A1 GLY 17 HA3 -0.11 0.12 0.65 -0.51 4.01 4.16 2dk1A1 TYR 18 H -0.18 0.15 0.08 -0.55 8.29 7.79 2dk1A1 TYR 18 HA 0.14 0.16 0.78 -0.75 4.56 4.88 2dk1A1 TYR 18 HB2 0.05 -0.09 0.09 -0.04 3.06 3.07 2dk1A1 TYR 18 HB3 0.01 0.07 -0.03 -0.04 2.98 2.99 2dk1A1 TYR 18 HD2 -0.06 -0.01 -0.04 -0.04 7.15 7.00 2dk1A1 TYR 18 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 2dk1A1 HIS 19 H 0.44 0.15 0.18 -0.55 8.41 8.63 2dk1A1 HIS 19 HA 0.10 0.35 0.69 -0.75 4.63 5.01 2dk1A1 HIS 19 HB2 0.00 -0.06 0.21 -0.04 3.26 3.38 2dk1A1 HIS 19 HB3 -0.03 0.05 0.08 -0.04 3.20 3.25 2dk1A1 HIS 19 HD2 0.06 -0.02 0.02 -0.04 6.97 6.99 2dk1A1 HIS 19 HE1 0.04 0.02 0.03 -0.04 7.75 7.79 2dk1A1 TYR 20 H 0.30 0.20 0.06 -0.55 8.29 8.30 2dk1A1 TYR 20 HA -0.15 0.31 0.96 -0.75 4.56 4.92 2dk1A1 TYR 20 HB2 0.24 0.03 -0.00 -0.04 3.06 3.28 2dk1A1 TYR 20 HB3 0.31 -0.02 -0.17 -0.04 2.98 3.06 2dk1A1 TYR 20 HD2 0.06 0.04 -0.29 -0.04 7.15 6.91 2dk1A1 TYR 20 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.85 2dk1A1 TYR 21 H 0.07 0.51 0.28 -0.55 8.29 8.60 2dk1A1 TYR 21 HA -0.25 0.36 1.10 -0.75 4.56 5.01 2dk1A1 TYR 21 HB2 0.00 0.09 0.14 -0.04 3.06 3.26 2dk1A1 TYR 21 HB3 -0.08 -0.06 -0.05 -0.04 2.98 2.75 2dk1A1 TYR 21 HD2 -0.31 0.22 -0.18 -0.04 7.15 6.83 2dk1A1 TYR 21 HE2 0.00 -0.03 -0.13 -0.04 6.85 6.65 2dk1A1 TYR 22 H 0.05 0.57 0.35 -0.55 8.29 8.71 2dk1A1 TYR 22 HA 0.05 0.19 0.96 -0.75 4.56 5.00 2dk1A1 TYR 22 HB2 0.16 -0.01 0.03 -0.04 3.06 3.21 2dk1A1 TYR 22 HB3 -0.09 0.03 0.11 -0.04 2.98 2.99 2dk1A1 TYR 22 HD2 0.00 -0.04 -0.17 -0.04 7.15 6.90 2dk1A1 TYR 22 HE2 -0.05 -0.05 -0.15 -0.04 6.85 6.57 2dk1A1 ASP 23 H -1.24 0.65 0.30 -0.55 8.40 7.56 2dk1A1 ASP 23 HA -1.08 0.37 1.19 -0.75 4.63 4.36 2dk1A1 ASP 23 HB2 -0.99 0.06 0.15 -0.04 2.71 1.89 2dk1A1 ASP 23 HB3 -0.84 -0.30 0.10 -0.04 2.70 1.62 2dk1A1 LEU 24 H -0.45 0.37 0.17 -0.55 8.37 7.92 2dk1A1 LEU 24 HA -0.02 0.20 0.62 -0.75 4.35 4.39 2dk1A1 LEU 24 HB2 0.03 0.06 -0.06 -0.04 1.64 1.63 2dk1A1 LEU 24 HB3 0.23 0.02 -0.04 -0.04 1.64 1.81 2dk1A1 LEU 24 HG -0.11 -0.03 0.04 -0.04 1.64 1.50 2dk1A1 LEU 24 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2dk1A1 LEU 24 HD23 0.09 -0.00 -0.33 -0.04 0.89 0.60 2dk1A1 ILE 25 H -0.33 0.07 0.07 -0.55 8.25 7.51 2dk1A1 ILE 25 HA -0.10 0.10 0.35 -0.75 4.18 3.77 2dk1A1 ILE 25 HB -0.28 -0.18 0.14 -0.04 1.89 1.53 2dk1A1 ILE 25 HG12 -0.08 0.09 0.07 -0.04 1.49 1.53 2dk1A1 ILE 25 HG13 -0.12 0.04 0.12 -0.04 1.21 1.21 2dk1A1 ILE 25 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.76 2dk1A1 ILE 25 HD13 -0.36 -0.06 0.21 -0.04 0.88 0.63 2dk1A1 SER 26 H -0.25 -0.22 -0.15 -0.55 8.46 7.29 2dk1A1 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.96 2dk1A1 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.66 2dk1A1 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.68 2dk1A1 GLY 27 H -0.32 -0.31 -0.01 -0.55 8.43 7.24 2dk1A1 GLY 27 HA2 -0.28 0.35 0.41 -0.51 4.01 3.98 2dk1A1 GLY 27 HA3 -0.04 0.19 0.92 -0.51 4.01 4.57 2dk1A1 ALA 28 H -0.54 -0.09 0.24 -0.55 8.40 7.46 2dk1A1 ALA 28 HA -0.16 0.24 0.83 -0.75 4.34 4.50 2dk1A1 ALA 28 HB3 -0.30 0.00 0.09 -0.04 1.41 1.17 2dk1A1 SER 29 H -0.10 0.27 0.24 -0.55 8.46 8.32 2dk1A1 SER 29 HA 0.02 0.23 0.82 -0.75 4.49 4.81 2dk1A1 SER 29 HB2 -0.11 0.00 0.03 -0.04 3.95 3.83 2dk1A1 SER 29 HB3 0.03 0.08 -0.14 -0.04 3.93 3.86 2dk1A1 GLN 30 H 0.06 0.55 0.27 -0.55 8.47 8.80 2dk1A1 GLN 30 HA -0.43 0.02 0.55 -0.75 4.36 3.75 2dk1A1 GLN 30 HB2 0.04 0.07 0.04 -0.04 2.15 2.26 2dk1A1 GLN 30 HB3 0.28 0.01 -0.20 -0.04 2.02 2.06 2dk1A1 GLN 30 HG2 0.03 0.45 -0.51 -0.04 2.40 2.33 2dk1A1 GLN 30 HG3 -0.00 -0.30 -0.01 -0.04 2.39 2.04 2dk1A1 GLN 30 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.79 2dk1A1 GLN 30 HE22 0.03 0.04 -0.04 -0.04 7.69 7.67 2dk1A1 TRP 31 H -0.30 0.06 0.15 -0.55 7.97 7.34 2dk1A1 TRP 31 HA 0.09 0.09 0.63 -0.75 4.62 4.67 2dk1A1 TRP 31 HB2 0.02 -0.06 0.15 -0.04 3.23 3.30 2dk1A1 TRP 31 HB3 0.01 0.05 0.06 -0.04 3.23 3.30 2dk1A1 TRP 31 HD1 0.01 0.00 0.06 -0.04 7.22 7.25 2dk1A1 TRP 31 HE1 0.01 0.02 0.00 -0.04 10.20 10.19 2dk1A1 TRP 31 HE3 0.08 0.06 -0.09 -0.04 7.59 7.60 2dk1A1 TRP 31 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 2dk1A1 TRP 31 HZ3 -0.03 -0.01 -0.09 -0.04 7.13 6.96 2dk1A1 TRP 31 HH2 -0.03 -0.01 -0.04 -0.04 7.19 7.07 2dk1A1 GLU 32 H 0.22 -0.05 0.07 -0.55 8.60 8.29 2dk1A1 GLU 32 HA 0.15 0.05 0.31 -0.75 4.29 4.05 2dk1A1 GLU 32 HB2 0.07 -0.07 0.08 -0.04 2.09 2.12 2dk1A1 GLU 32 HB3 -0.00 0.14 -0.07 -0.04 1.99 2.01 2dk1A1 GLU 32 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 2dk1A1 GLU 32 HG3 0.08 -0.02 0.06 -0.04 2.34 2.41 2dk1A1 LYS 33 H 0.03 0.05 0.13 -0.55 8.42 8.08 2dk1A1 LYS 33 HA -0.37 0.23 0.65 -0.75 4.32 4.08 2dk1A1 LYS 33 HB2 0.08 -0.00 0.08 -0.04 1.87 1.98 2dk1A1 LYS 33 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.68 2dk1A1 LYS 33 HG2 -0.35 0.15 -0.04 -0.04 1.46 1.17 2dk1A1 LYS 33 HG3 -0.90 0.04 0.02 -0.04 1.46 0.57 2dk1A1 LYS 33 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 2dk1A1 LYS 33 HD3 0.11 -0.11 -0.02 -0.04 1.68 1.63 2dk1A1 LYS 33 HE2 0.22 -0.01 -0.02 -0.04 2.99 3.14 2dk1A1 LYS 33 HE3 0.22 0.06 -0.01 -0.04 2.99 3.22 2dk1A1 PRO 34 HA -0.61 0.07 0.41 -0.51 4.44 3.80 2dk1A1 PRO 34 HB2 -1.26 0.11 -0.13 -0.04 2.28 0.95 2dk1A1 PRO 34 HB3 -2.36 0.02 -0.04 -0.04 2.02 -0.41 2dk1A1 PRO 34 HG2 -0.84 0.02 -0.10 -0.04 2.03 1.08 2dk1A1 PRO 34 HG3 -1.15 0.07 -0.07 -0.04 2.03 0.83 2dk1A1 PRO 34 HD2 -1.21 0.01 0.11 -0.04 3.68 2.55 2dk1A1 PRO 34 HD3 -0.99 0.30 0.17 -0.04 3.65 3.10 2dk1A1 GLU 35 H -0.34 0.09 0.06 -0.55 8.60 7.87 2dk1A1 GLU 35 HA -0.13 0.03 0.37 -0.75 4.29 3.81 2dk1A1 GLU 35 HB2 -0.13 -0.01 0.12 -0.04 2.09 2.03 2dk1A1 GLU 35 HB3 -0.08 0.04 -0.04 -0.04 1.99 1.86 2dk1A1 GLU 35 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 2dk1A1 GLU 35 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.25 2dk1A1 GLY 36 H -0.07 0.09 0.15 -0.55 8.43 8.05 2dk1A1 GLY 36 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 2dk1A1 GLY 36 HA3 -0.04 0.03 0.32 -0.51 4.01 3.82 2dk1A1 PHE 37 H 0.01 0.11 -0.22 -0.55 8.34 7.69 2dk1A1 PHE 37 HA -0.17 0.12 0.27 -0.75 4.62 4.09 2dk1A1 PHE 37 HB2 -0.44 0.08 -0.07 -0.04 3.15 2.68 2dk1A1 PHE 37 HB3 -0.26 -0.13 0.04 -0.04 3.06 2.67 2dk1A1 PHE 37 HD2 -0.17 -0.01 -0.11 -0.04 7.28 6.94 2dk1A1 PHE 37 HE2 0.15 0.11 -0.27 -0.04 7.38 7.34 2dk1A1 PHE 37 HZ 0.18 -0.11 -0.00 -0.04 7.32 7.35 2dk1A1 GLN 38 H -0.12 -0.02 -0.09 -0.55 8.47 7.70 2dk1A1 GLN 38 HA -0.24 -0.06 0.30 -0.75 4.36 3.60 2dk1A1 GLN 38 HB2 -0.14 -0.01 0.04 -0.04 2.15 2.00 2dk1A1 GLN 38 HB3 -0.10 -0.06 -0.05 -0.04 2.02 1.76 2dk1A1 GLN 38 HG2 -0.09 0.03 -1.03 -0.04 2.40 1.27 2dk1A1 GLN 38 HG3 -0.15 0.24 0.05 -0.04 2.39 2.50 2dk1A1 GLN 38 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 2dk1A1 GLN 38 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.57 2dk1A1 GLY 39 H -0.63 0.06 -0.16 -0.55 8.43 7.15 2dk1A1 GLY 39 HA2 -0.33 0.14 0.59 -0.51 4.01 3.90 2dk1A1 GLY 39 HA3 -0.92 0.07 0.28 -0.51 4.01 2.92 2dk1A1 ASP 40 H -0.12 0.17 -0.14 -0.55 8.40 7.76 2dk1A1 ASP 40 HA 0.02 0.08 0.38 -0.75 4.63 4.36 2dk1A1 ASP 40 HB2 0.10 0.27 0.04 -0.04 2.71 3.08 2dk1A1 ASP 40 HB3 0.02 -0.08 0.00 -0.04 2.70 2.60 2dk1A1 LEU 41 H 0.00 0.35 0.06 -0.55 8.37 8.24 2dk1A1 LEU 41 HA 0.00 0.09 0.62 -0.75 4.35 4.30 2dk1A1 LEU 41 HB2 -0.02 0.08 -0.18 -0.04 1.64 1.48 2dk1A1 LEU 41 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.55 2dk1A1 LEU 41 HG -0.00 0.00 -0.09 -0.04 1.64 1.51 2dk1A1 LEU 41 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2dk1A1 LEU 41 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 2dk1A1 LYS 42 H 0.01 0.13 0.08 -0.55 8.42 8.09 2dk1A1 LYS 42 HA 0.01 0.04 0.29 -0.75 4.32 3.91 2dk1A1 LYS 42 HB2 0.00 0.06 -0.29 -0.04 1.87 1.61 2dk1A1 LYS 42 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 2dk1A1 LYS 42 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 2dk1A1 LYS 42 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 2dk1A1 LYS 42 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2dk1A1 LYS 42 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2dk1A1 LYS 42 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2dk1A1 LYS 42 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2dk1A1 LYS 43 H 0.02 0.05 -0.10 -0.55 8.42 7.83 2dk1A1 LYS 43 HA 0.03 0.07 0.45 -0.75 4.32 4.11 2dk1A1 LYS 43 HB2 0.04 0.03 -0.00 -0.04 1.87 1.90 2dk1A1 LYS 43 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.73 2dk1A1 LYS 43 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2dk1A1 LYS 43 HG3 0.02 -0.02 0.12 -0.04 1.46 1.55 2dk1A1 LYS 43 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 2dk1A1 LYS 43 HD3 0.03 0.02 -0.12 -0.04 1.68 1.56 2dk1A1 LYS 43 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2dk1A1 LYS 43 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 2dk1A1 THR 44 H 0.02 0.11 0.21 -0.55 8.28 8.07 2dk1A1 THR 44 HA 0.01 -0.09 0.43 -0.75 4.39 3.99 2dk1A1 THR 44 HB 0.02 0.14 -0.16 -0.04 4.32 4.28 2dk1A1 THR 44 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 2dk1A1 SER 45 H 0.01 0.34 0.06 -0.55 8.46 8.32 2dk1A1 SER 45 HA 0.01 0.16 0.68 -0.75 4.49 4.58 2dk1A1 SER 45 HB2 0.01 0.05 -0.48 -0.04 3.95 3.49 2dk1A1 SER 45 HB3 0.01 0.01 -0.15 -0.04 3.93 3.75 2dk1A1 GLY 46 H 0.01 0.07 0.09 -0.55 8.43 8.04 2dk1A1 GLY 46 HA2 0.00 -0.00 0.30 -0.51 4.01 3.81 2dk1A1 GLY 46 HA3 0.00 0.09 0.47 -0.51 4.01 4.07 2dk1A1 PRO 47 HA 0.00 0.11 0.51 -0.51 4.44 4.55 2dk1A1 PRO 47 HB2 0.00 0.04 -0.01 -0.04 2.28 2.28 2dk1A1 PRO 47 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2dk1A1 PRO 47 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 2dk1A1 PRO 47 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 2dk1A1 PRO 47 HD2 0.00 0.14 0.26 -0.04 3.68 4.04 2dk1A1 PRO 47 HD3 0.00 0.07 0.21 -0.04 3.65 3.90 2dk1A1 SER 48 H 0.00 0.10 0.02 -0.55 8.46 8.03 2dk1A1 SER 48 HA 0.00 0.06 0.57 -0.75 4.49 4.37 2dk1A1 SER 48 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 2dk1A1 SER 48 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 2dk1A1 SER 49 H 0.01 0.15 0.21 -0.55 8.46 8.27 2dk1A1 SER 49 HA 0.01 0.12 0.63 -0.75 4.49 4.49 2dk1A1 SER 49 HB2 0.01 -0.06 0.02 -0.04 3.95 3.87 2dk1A1 SER 49 HB3 0.01 0.08 -0.02 -0.04 3.93 3.95 2dk1A1 GLY 50 H 0.01 0.07 0.10 -0.55 8.43 8.06 2dk1A1 GLY 50 HA2 0.01 0.01 0.22 -0.51 4.01 3.75 2dk1A1 GLY 50 HA3 0.01 0.07 0.16 -0.51 4.01 3.74