============================================================================= 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 -2.306 3.899 -6.977 -99.200 -91.000 TRP6 9 1.020 -0.242 2.889 -6.495 -99.200 -91.000 TYR 18 0.840 2.752 -2.781 9.698 -99.200 -91.000 HIS 19 0.900 -4.490 1.238 8.391 -99.200 -91.000 TYR 20 0.840 -2.808 -4.054 0.989 -99.200 -91.000 TYR 21 0.840 -2.241 3.583 1.002 -99.200 -91.000 TYR 22 0.840 -4.190 -4.316 -6.523 -99.200 -91.000 TRP 31 1.040 6.161 -1.549 1.566 -99.200 -91.000 TRP6 31 1.020 4.757 -3.416 1.333 -99.200 -91.000 PHE 37 1.000 -5.644 5.555 -1.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A14 GLY 1 HA2 -0.00 -0.05 0.05 -0.51 4.01 3.50 2dk1A14 GLY 1 HA3 -0.00 -0.10 0.17 -0.51 4.01 3.56 2dk1A14 SER 2 H 0.00 0.05 0.02 -0.55 8.46 7.98 2dk1A14 SER 2 HA 0.00 -0.05 0.38 -0.75 4.49 4.07 2dk1A14 SER 2 HB2 0.00 0.27 0.03 -0.04 3.95 4.21 2dk1A14 SER 2 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2dk1A14 SER 3 H 0.00 0.07 -0.01 -0.55 8.46 7.98 2dk1A14 SER 3 HA 0.01 -0.03 0.33 -0.75 4.49 4.04 2dk1A14 SER 3 HB2 0.00 -0.04 -0.43 -0.04 3.95 3.44 2dk1A14 SER 3 HB3 0.01 0.19 0.14 -0.04 3.93 4.23 2dk1A14 GLY 4 H 0.00 0.81 -0.55 -0.55 8.43 8.14 2dk1A14 GLY 4 HA2 -0.00 0.08 0.13 -0.51 4.01 3.70 2dk1A14 GLY 4 HA3 0.00 0.02 0.72 -0.51 4.01 4.24 2dk1A14 SER 5 H 0.00 0.03 0.09 -0.55 8.46 8.04 2dk1A14 SER 5 HA 0.00 0.22 0.96 -0.75 4.49 4.92 2dk1A14 SER 5 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 2dk1A14 SER 5 HB3 -0.01 0.08 -0.13 -0.04 3.93 3.83 2dk1A14 SER 6 H 0.02 -0.01 0.09 -0.55 8.46 8.01 2dk1A14 SER 6 HA 0.04 0.00 0.39 -0.75 4.49 4.18 2dk1A14 SER 6 HB2 0.03 0.03 -0.59 -0.04 3.95 3.37 2dk1A14 SER 6 HB3 0.05 0.01 -0.03 -0.04 3.93 3.92 2dk1A14 GLY 7 H 0.09 0.13 0.13 -0.55 8.43 8.24 2dk1A14 GLY 7 HA2 0.21 -0.05 0.32 -0.51 4.01 3.98 2dk1A14 GLY 7 HA3 0.27 0.23 0.52 -0.51 4.01 4.53 2dk1A14 ARG 8 H 0.19 0.13 0.09 -0.55 8.46 8.32 2dk1A14 ARG 8 HA 0.19 0.32 1.05 -0.75 4.34 5.16 2dk1A14 ARG 8 HB2 -0.10 -0.26 0.23 -0.04 1.90 1.73 2dk1A14 ARG 8 HB3 0.03 0.11 0.09 -0.04 1.80 1.99 2dk1A14 ARG 8 HG2 0.01 -0.09 -0.03 -0.04 1.67 1.52 2dk1A14 ARG 8 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.64 2dk1A14 ARG 8 HD2 0.06 0.16 -0.10 -0.04 3.22 3.30 2dk1A14 ARG 8 HD3 0.07 -0.13 -0.52 -0.04 3.22 2.61 2dk1A14 TRP 9 H 0.47 0.40 0.16 -0.55 7.97 8.46 2dk1A14 TRP 9 HA 0.04 0.30 1.05 -0.75 4.62 5.26 2dk1A14 TRP 9 HB2 0.05 0.03 -0.08 -0.04 3.23 3.19 2dk1A14 TRP 9 HB3 -0.15 0.01 0.04 -0.04 3.23 3.09 2dk1A14 TRP 9 HD1 0.04 -0.09 -0.50 -0.04 7.22 6.63 2dk1A14 TRP 9 HE1 -0.04 0.00 -0.06 -0.04 10.20 10.06 2dk1A14 TRP 9 HE3 -0.10 0.04 -0.38 -0.04 7.59 7.11 2dk1A14 TRP 9 HZ2 -0.08 0.01 -0.07 -0.04 7.44 7.26 2dk1A14 TRP 9 HZ3 -0.10 0.01 -0.29 -0.04 7.13 6.71 2dk1A14 TRP 9 HH2 -0.10 -0.01 -0.16 -0.04 7.19 6.88 2dk1A14 VAL 10 H 0.35 0.36 0.32 -0.55 8.24 8.71 2dk1A14 VAL 10 HA 0.48 0.17 0.85 -0.75 4.13 4.88 2dk1A14 VAL 10 HB 0.15 0.07 -0.05 -0.04 2.12 2.26 2dk1A14 VAL 10 HG13 0.18 0.01 -0.12 -0.04 0.97 0.99 2dk1A14 VAL 10 HG23 0.28 -0.01 -0.08 -0.04 0.95 1.10 2dk1A14 GLU 11 H 0.45 0.16 0.14 -0.55 8.60 8.81 2dk1A14 GLU 11 HA 0.07 0.29 0.93 -0.75 4.29 4.83 2dk1A14 GLU 11 HB2 0.90 0.01 0.05 -0.04 2.09 3.00 2dk1A14 GLU 11 HB3 0.37 -0.03 0.11 -0.04 1.99 2.39 2dk1A14 GLU 11 HG2 0.03 0.04 -0.13 -0.04 2.34 2.25 2dk1A14 GLU 11 HG3 -0.11 0.05 -0.03 -0.04 2.34 2.21 2dk1A14 GLY 12 H -0.41 0.58 0.25 -0.55 8.43 8.30 2dk1A14 GLY 12 HA2 -0.07 0.13 0.69 -0.51 4.01 4.25 2dk1A14 GLY 12 HA3 -0.17 -0.01 0.35 -0.51 4.01 3.67 2dk1A14 ILE 13 H 0.30 0.29 0.21 -0.55 8.25 8.50 2dk1A14 ILE 13 HA 0.20 0.28 0.70 -0.75 4.18 4.61 2dk1A14 ILE 13 HB 0.04 -0.02 -0.05 -0.04 1.89 1.82 2dk1A14 ILE 13 HG12 -0.18 -0.04 -0.69 -0.04 1.49 0.53 2dk1A14 ILE 13 HG13 -0.14 -0.01 -0.15 -0.04 1.21 0.87 2dk1A14 ILE 13 HG23 0.05 -0.04 -0.10 -0.04 0.93 0.81 2dk1A14 ILE 13 HD13 -0.35 0.01 -0.25 -0.04 0.88 0.25 2dk1A14 THR 14 H 0.19 0.06 0.18 -0.55 8.28 8.16 2dk1A14 THR 14 HA -0.07 0.26 0.83 -0.75 4.39 4.66 2dk1A14 THR 14 HB -0.07 -0.04 0.18 -0.04 4.32 4.35 2dk1A14 THR 14 HG23 0.08 0.04 -0.08 -0.04 1.22 1.22 2dk1A14 SER 15 H -0.02 0.11 0.12 -0.55 8.46 8.13 2dk1A14 SER 15 HA 0.01 0.14 0.33 -0.75 4.49 4.22 2dk1A14 SER 15 HB2 -0.02 -0.03 0.20 -0.04 3.95 4.07 2dk1A14 SER 15 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 2dk1A14 GLU 16 H 0.07 0.03 0.03 -0.55 8.60 8.19 2dk1A14 GLU 16 HA 0.04 0.09 0.34 -0.75 4.29 4.01 2dk1A14 GLU 16 HB2 0.34 -0.13 0.10 -0.04 2.09 2.36 2dk1A14 GLU 16 HB3 0.11 0.08 -0.08 -0.04 1.99 2.05 2dk1A14 GLU 16 HG2 0.16 0.01 0.02 -0.04 2.34 2.50 2dk1A14 GLU 16 HG3 0.06 0.06 0.04 -0.04 2.34 2.46 2dk1A14 GLY 17 H 0.18 -0.27 -0.24 -0.55 8.43 7.56 2dk1A14 GLY 17 HA2 0.05 0.17 0.17 -0.51 4.01 3.88 2dk1A14 GLY 17 HA3 -0.02 0.19 0.71 -0.51 4.01 4.38 2dk1A14 TYR 18 H 0.28 -0.11 0.10 -0.55 8.29 8.00 2dk1A14 TYR 18 HA 0.11 0.23 0.83 -0.75 4.56 4.98 2dk1A14 TYR 18 HB2 -0.02 -0.13 0.12 -0.04 3.06 2.99 2dk1A14 TYR 18 HB3 0.00 0.13 -0.10 -0.04 2.98 2.98 2dk1A14 TYR 18 HD2 -0.06 -0.11 -0.02 -0.04 7.15 6.92 2dk1A14 TYR 18 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.72 2dk1A14 HIS 19 H 0.30 0.16 0.15 -0.55 8.41 8.48 2dk1A14 HIS 19 HA 0.02 0.41 0.69 -0.75 4.63 4.99 2dk1A14 HIS 19 HB2 -0.03 -0.05 0.24 -0.04 3.26 3.37 2dk1A14 HIS 19 HB3 -0.09 0.05 0.12 -0.04 3.20 3.24 2dk1A14 HIS 19 HD2 0.05 -0.02 0.04 -0.04 6.97 7.00 2dk1A14 HIS 19 HE1 -0.02 0.03 0.03 -0.04 7.75 7.74 2dk1A14 TYR 20 H 0.26 0.18 0.07 -0.55 8.29 8.25 2dk1A14 TYR 20 HA -0.08 0.27 0.83 -0.75 4.56 4.83 2dk1A14 TYR 20 HB2 0.36 0.01 0.00 -0.04 3.06 3.40 2dk1A14 TYR 20 HB3 0.19 -0.05 -0.08 -0.04 2.98 3.00 2dk1A14 TYR 20 HD2 0.13 0.04 -0.33 -0.04 7.15 6.95 2dk1A14 TYR 20 HE2 0.10 0.02 -0.07 -0.04 6.85 6.86 2dk1A14 TYR 21 H 0.21 0.44 0.29 -0.55 8.29 8.68 2dk1A14 TYR 21 HA -0.17 0.41 1.13 -0.75 4.56 5.17 2dk1A14 TYR 21 HB2 0.03 0.14 0.13 -0.04 3.06 3.32 2dk1A14 TYR 21 HB3 -0.09 -0.07 -0.01 -0.04 2.98 2.77 2dk1A14 TYR 21 HD2 -0.27 0.24 -0.21 -0.04 7.15 6.87 2dk1A14 TYR 21 HE2 0.09 -0.04 -0.10 -0.04 6.85 6.76 2dk1A14 TYR 22 H 0.25 0.44 0.35 -0.55 8.29 8.78 2dk1A14 TYR 22 HA 0.10 0.20 1.07 -0.75 4.56 5.17 2dk1A14 TYR 22 HB2 0.28 -0.00 -0.02 -0.04 3.06 3.28 2dk1A14 TYR 22 HB3 0.06 0.01 0.07 -0.04 2.98 3.08 2dk1A14 TYR 22 HD2 0.02 -0.06 -0.20 -0.04 7.15 6.88 2dk1A14 TYR 22 HE2 -0.04 -0.06 -0.16 -0.04 6.85 6.55 2dk1A14 ASP 23 H -1.14 0.78 0.29 -0.55 8.40 7.79 2dk1A14 ASP 23 HA -1.06 0.37 1.17 -0.75 4.63 4.35 2dk1A14 ASP 23 HB2 -0.99 0.02 0.17 -0.04 2.71 1.88 2dk1A14 ASP 23 HB3 -0.84 -0.30 0.10 -0.04 2.70 1.62 2dk1A14 LEU 24 H -0.41 0.38 0.19 -0.55 8.37 7.99 2dk1A14 LEU 24 HA 0.03 0.20 0.62 -0.75 4.35 4.45 2dk1A14 LEU 24 HB2 0.04 0.05 -0.06 -0.04 1.64 1.63 2dk1A14 LEU 24 HB3 0.25 0.03 -0.05 -0.04 1.64 1.83 2dk1A14 LEU 24 HG -0.08 -0.04 0.03 -0.04 1.64 1.50 2dk1A14 LEU 24 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 2dk1A14 LEU 24 HD23 0.12 -0.00 -0.35 -0.04 0.89 0.62 2dk1A14 ILE 25 H -0.31 0.08 0.09 -0.55 8.25 7.55 2dk1A14 ILE 25 HA -0.10 0.08 0.35 -0.75 4.18 3.76 2dk1A14 ILE 25 HB -0.27 -0.16 0.14 -0.04 1.89 1.56 2dk1A14 ILE 25 HG12 -0.08 0.05 0.07 -0.04 1.49 1.49 2dk1A14 ILE 25 HG13 -0.12 0.02 0.14 -0.04 1.21 1.20 2dk1A14 ILE 25 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.75 2dk1A14 ILE 25 HD13 -0.34 -0.01 0.20 -0.04 0.88 0.69 2dk1A14 SER 26 H -0.25 -0.22 -0.16 -0.55 8.46 7.29 2dk1A14 SER 26 HA -0.08 0.30 0.99 -0.75 4.49 4.95 2dk1A14 SER 26 HB2 -0.12 -0.10 -0.03 -0.04 3.95 3.66 2dk1A14 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.67 2dk1A14 GLY 27 H -0.32 -0.32 -0.02 -0.55 8.43 7.22 2dk1A14 GLY 27 HA2 -0.31 0.34 0.40 -0.51 4.01 3.93 2dk1A14 GLY 27 HA3 -0.05 0.18 0.91 -0.51 4.01 4.55 2dk1A14 ALA 28 H -0.56 -0.10 0.23 -0.55 8.40 7.41 2dk1A14 ALA 28 HA -0.19 0.23 0.78 -0.75 4.34 4.41 2dk1A14 ALA 28 HB3 -0.33 0.00 0.09 -0.04 1.41 1.13 2dk1A14 SER 29 H -0.13 0.28 0.23 -0.55 8.46 8.29 2dk1A14 SER 29 HA 0.01 0.20 0.84 -0.75 4.49 4.79 2dk1A14 SER 29 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2dk1A14 SER 29 HB3 -0.01 0.05 -0.23 -0.04 3.93 3.71 2dk1A14 GLN 30 H 0.07 0.62 0.28 -0.55 8.47 8.90 2dk1A14 GLN 30 HA -0.55 0.02 0.57 -0.75 4.36 3.64 2dk1A14 GLN 30 HB2 -0.02 0.07 0.04 -0.04 2.15 2.20 2dk1A14 GLN 30 HB3 0.25 -0.01 -0.21 -0.04 2.02 2.01 2dk1A14 GLN 30 HG2 0.01 0.45 -0.50 -0.04 2.40 2.32 2dk1A14 GLN 30 HG3 -0.06 -0.29 -0.01 -0.04 2.39 1.99 2dk1A14 GLN 30 HE21 -0.05 0.00 -0.08 -0.04 6.97 6.81 2dk1A14 GLN 30 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 2dk1A14 TRP 31 H -0.48 0.07 0.16 -0.55 7.97 7.17 2dk1A14 TRP 31 HA 0.11 0.06 0.57 -0.75 4.62 4.60 2dk1A14 TRP 31 HB2 0.04 -0.05 0.14 -0.04 3.23 3.32 2dk1A14 TRP 31 HB3 0.03 0.02 0.05 -0.04 3.23 3.30 2dk1A14 TRP 31 HD1 0.01 0.01 0.06 -0.04 7.22 7.26 2dk1A14 TRP 31 HE1 -0.01 0.03 0.01 -0.04 10.20 10.19 2dk1A14 TRP 31 HE3 0.09 0.05 -0.10 -0.04 7.59 7.58 2dk1A14 TRP 31 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 2dk1A14 TRP 31 HZ3 -0.03 0.00 -0.08 -0.04 7.13 6.98 2dk1A14 TRP 31 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.08 2dk1A14 GLU 32 H 0.20 -0.05 0.05 -0.55 8.60 8.26 2dk1A14 GLU 32 HA 0.17 0.04 0.31 -0.75 4.29 4.06 2dk1A14 GLU 32 HB2 0.05 -0.08 0.07 -0.04 2.09 2.09 2dk1A14 GLU 32 HB3 -0.02 0.14 -0.09 -0.04 1.99 1.98 2dk1A14 GLU 32 HG2 0.07 0.00 0.09 -0.04 2.34 2.46 2dk1A14 GLU 32 HG3 0.09 -0.04 0.05 -0.04 2.34 2.41 2dk1A14 LYS 33 H 0.01 0.05 0.12 -0.55 8.42 8.05 2dk1A14 LYS 33 HA -0.67 0.25 0.67 -0.75 4.32 3.81 2dk1A14 LYS 33 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2dk1A14 LYS 33 HB3 -0.11 -0.07 0.06 -0.04 1.79 1.63 2dk1A14 LYS 33 HG2 -0.44 0.21 -0.12 -0.04 1.46 1.07 2dk1A14 LYS 33 HG3 -1.02 0.03 -0.00 -0.04 1.46 0.42 2dk1A14 LYS 33 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 2dk1A14 LYS 33 HD3 0.10 -0.10 -0.04 -0.04 1.68 1.61 2dk1A14 LYS 33 HE2 0.22 0.05 -0.02 -0.04 2.99 3.20 2dk1A14 LYS 33 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.03 2dk1A14 PRO 34 HA -0.64 0.04 0.43 -0.51 4.44 3.76 2dk1A14 PRO 34 HB2 -1.34 0.16 -0.16 -0.04 2.28 0.90 2dk1A14 PRO 34 HB3 -2.52 -0.01 -0.05 -0.04 2.02 -0.60 2dk1A14 PRO 34 HG2 -0.98 0.03 -0.08 -0.04 2.03 0.96 2dk1A14 PRO 34 HG3 -1.48 0.03 -0.08 -0.04 2.03 0.47 2dk1A14 PRO 34 HD2 -1.35 0.03 0.11 -0.04 3.68 2.42 2dk1A14 PRO 34 HD3 -1.08 0.29 0.17 -0.04 3.65 2.99 2dk1A14 GLU 35 H -0.30 0.09 0.08 -0.55 8.60 7.92 2dk1A14 GLU 35 HA -0.13 -0.01 0.31 -0.75 4.29 3.71 2dk1A14 GLU 35 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 2dk1A14 GLU 35 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.95 2dk1A14 GLU 35 HG2 -0.14 -0.10 0.04 -0.04 2.34 2.10 2dk1A14 GLU 35 HG3 -0.06 0.11 -0.19 -0.04 2.34 2.15 2dk1A14 GLY 36 H -0.06 0.07 0.12 -0.55 8.43 8.02 2dk1A14 GLY 36 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.72 2dk1A14 GLY 36 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 2dk1A14 PHE 37 H 0.01 0.09 -0.24 -0.55 8.34 7.66 2dk1A14 PHE 37 HA -0.15 0.12 0.26 -0.75 4.62 4.09 2dk1A14 PHE 37 HB2 -0.43 0.15 -0.03 -0.04 3.15 2.80 2dk1A14 PHE 37 HB3 -0.25 -0.15 0.03 -0.04 3.06 2.65 2dk1A14 PHE 37 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 2dk1A14 PHE 37 HE2 0.20 0.13 -0.35 -0.04 7.38 7.32 2dk1A14 PHE 37 HZ 0.20 -0.19 -0.09 -0.04 7.32 7.20 2dk1A14 GLN 38 H -0.11 -0.03 -0.12 -0.55 8.47 7.66 2dk1A14 GLN 38 HA -0.22 -0.06 0.29 -0.75 4.36 3.61 2dk1A14 GLN 38 HB2 -0.13 0.01 0.05 -0.04 2.15 2.04 2dk1A14 GLN 38 HB3 -0.10 -0.07 -0.06 -0.04 2.02 1.76 2dk1A14 GLN 38 HG2 -0.08 0.08 -0.99 -0.04 2.40 1.36 2dk1A14 GLN 38 HG3 -0.13 0.23 0.03 -0.04 2.39 2.47 2dk1A14 GLN 38 HE21 -0.06 0.03 0.04 -0.04 6.97 6.95 2dk1A14 GLN 38 HE22 -0.03 -0.06 0.01 -0.04 7.69 7.57 2dk1A14 GLY 39 H -0.57 0.06 -0.16 -0.55 8.43 7.21 2dk1A14 GLY 39 HA2 -0.32 0.12 0.55 -0.51 4.01 3.84 2dk1A14 GLY 39 HA3 -0.98 0.06 0.25 -0.51 4.01 2.84 2dk1A14 ASP 40 H -0.09 0.40 0.07 -0.55 8.40 8.23 2dk1A14 ASP 40 HA 0.06 0.12 0.52 -0.75 4.63 4.58 2dk1A14 ASP 40 HB2 0.00 -0.04 -0.22 -0.04 2.71 2.41 2dk1A14 ASP 40 HB3 0.03 -0.13 -0.04 -0.04 2.70 2.51 2dk1A14 LEU 41 H 0.04 0.17 0.12 -0.55 8.37 8.15 2dk1A14 LEU 41 HA 0.01 0.07 0.34 -0.75 4.35 4.02 2dk1A14 LEU 41 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 2dk1A14 LEU 41 HB3 0.02 0.04 0.13 -0.04 1.64 1.79 2dk1A14 LEU 41 HG 0.03 -0.14 0.05 -0.04 1.64 1.53 2dk1A14 LEU 41 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2dk1A14 LEU 41 HD23 0.05 0.02 0.08 -0.04 0.89 0.99 2dk1A14 LYS 42 H 0.02 -0.01 -0.39 -0.55 8.42 7.49 2dk1A14 LYS 42 HA 0.00 0.01 0.49 -0.75 4.32 4.07 2dk1A14 LYS 42 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 2dk1A14 LYS 42 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2dk1A14 LYS 42 HG2 0.00 0.00 -0.05 -0.04 1.46 1.38 2dk1A14 LYS 42 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 2dk1A14 LYS 42 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2dk1A14 LYS 42 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2dk1A14 LYS 42 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2dk1A14 LYS 42 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2dk1A14 LYS 43 H -0.01 0.08 0.17 -0.55 8.42 8.10 2dk1A14 LYS 43 HA -0.02 0.04 0.43 -0.75 4.32 4.01 2dk1A14 LYS 43 HB2 -0.03 0.25 -0.15 -0.04 1.87 1.89 2dk1A14 LYS 43 HB3 -0.02 -0.07 -0.08 -0.04 1.79 1.58 2dk1A14 LYS 43 HG2 -0.02 0.03 -0.30 -0.04 1.46 1.14 2dk1A14 LYS 43 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.36 2dk1A14 LYS 43 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.56 2dk1A14 LYS 43 HD3 -0.03 0.00 -0.09 -0.04 1.68 1.52 2dk1A14 LYS 43 HE2 -0.02 -0.01 -0.18 -0.04 2.99 2.75 2dk1A14 LYS 43 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 2dk1A14 THR 44 H -0.01 0.20 0.15 -0.55 8.28 8.08 2dk1A14 THR 44 HA -0.00 -0.02 0.46 -0.75 4.39 4.08 2dk1A14 THR 44 HB -0.00 0.14 -0.18 -0.04 4.32 4.24 2dk1A14 THR 44 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 2dk1A14 SER 45 H -0.00 0.25 0.15 -0.55 8.46 8.31 2dk1A14 SER 45 HA -0.00 0.06 0.42 -0.75 4.49 4.21 2dk1A14 SER 45 HB2 -0.01 0.06 -0.57 -0.04 3.95 3.38 2dk1A14 SER 45 HB3 -0.01 -0.02 -0.17 -0.04 3.93 3.69 2dk1A14 GLY 46 H -0.00 0.17 0.04 -0.55 8.43 8.09 2dk1A14 GLY 46 HA2 -0.00 0.26 0.88 -0.51 4.01 4.64 2dk1A14 GLY 46 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 2dk1A14 PRO 47 HA -0.00 0.01 0.54 -0.51 4.44 4.48 2dk1A14 PRO 47 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2dk1A14 PRO 47 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2dk1A14 PRO 47 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2dk1A14 PRO 47 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.02 2dk1A14 PRO 47 HD2 -0.00 0.13 0.13 -0.04 3.68 3.89 2dk1A14 PRO 47 HD3 -0.00 0.22 -0.39 -0.04 3.65 3.43 2dk1A14 SER 48 H -0.00 0.19 0.23 -0.55 8.46 8.34 2dk1A14 SER 48 HA 0.00 0.06 0.25 -0.75 4.49 4.05 2dk1A14 SER 48 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 2dk1A14 SER 48 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 2dk1A14 SER 49 H 0.00 -0.03 -0.19 -0.55 8.46 7.69 2dk1A14 SER 49 HA 0.00 -0.06 0.31 -0.75 4.49 3.99 2dk1A14 SER 49 HB2 0.00 0.17 -0.33 -0.04 3.95 3.75 2dk1A14 SER 49 HB3 0.00 0.06 0.20 -0.04 3.93 4.15 2dk1A14 GLY 50 H 0.00 0.13 -0.04 -0.55 8.43 7.97 2dk1A14 GLY 50 HA2 0.00 0.15 0.26 -0.51 4.01 3.91 2dk1A14 GLY 50 HA3 0.00 0.12 0.12 -0.51 4.01 3.74