============================================================================= 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 -2.183 3.844 -6.865 -99.200 -91.000 TRP6 9 1.020 -0.157 2.776 -6.347 -99.200 -91.000 TYR 18 0.840 2.644 -4.028 8.989 -99.200 -91.000 HIS 19 0.900 -4.542 0.142 8.453 -99.200 -91.000 TYR 20 0.840 -2.574 -4.283 0.889 -99.200 -91.000 TYR 21 0.840 -1.971 3.580 0.990 -99.200 -91.000 TYR 22 0.840 -4.273 -4.259 -6.572 -99.200 -91.000 TRP 31 1.040 5.635 -1.700 1.885 -99.200 -91.000 TRP6 31 1.020 3.952 -3.331 2.022 -99.200 -91.000 PHE 37 1.000 -5.316 5.666 -1.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A11 GLY 1 HA2 -0.00 -0.09 0.12 -0.51 4.01 3.53 2dk1A11 GLY 1 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2dk1A11 SER 2 H -0.00 -0.01 0.01 -0.55 8.46 7.91 2dk1A11 SER 2 HA -0.00 0.18 0.80 -0.75 4.49 4.72 2dk1A11 SER 2 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 2dk1A11 SER 2 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.89 2dk1A11 SER 3 H -0.00 0.19 0.11 -0.55 8.46 8.22 2dk1A11 SER 3 HA -0.01 0.11 0.68 -0.75 4.49 4.52 2dk1A11 SER 3 HB2 -0.00 0.07 0.01 -0.04 3.95 3.99 2dk1A11 SER 3 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.89 2dk1A11 GLY 4 H -0.00 0.11 0.02 -0.55 8.43 8.01 2dk1A11 GLY 4 HA2 0.01 0.22 0.87 -0.51 4.01 4.61 2dk1A11 GLY 4 HA3 0.01 -0.07 0.31 -0.51 4.01 3.74 2dk1A11 SER 5 H 0.00 0.03 0.12 -0.55 8.46 8.06 2dk1A11 SER 5 HA -0.00 -0.04 0.42 -0.75 4.49 4.11 2dk1A11 SER 5 HB2 -0.00 0.14 -0.04 -0.04 3.95 4.01 2dk1A11 SER 5 HB3 -0.01 0.20 0.06 -0.04 3.93 4.14 2dk1A11 SER 6 H 0.02 -0.03 0.06 -0.55 8.46 7.97 2dk1A11 SER 6 HA 0.05 0.04 0.30 -0.75 4.49 4.13 2dk1A11 SER 6 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 2dk1A11 SER 6 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2dk1A11 GLY 7 H 0.09 0.02 0.13 -0.55 8.43 8.13 2dk1A11 GLY 7 HA2 0.22 -0.09 0.35 -0.51 4.01 3.98 2dk1A11 GLY 7 HA3 0.28 0.16 0.68 -0.51 4.01 4.62 2dk1A11 ARG 8 H 0.22 0.08 0.09 -0.55 8.46 8.30 2dk1A11 ARG 8 HA 0.21 0.36 1.02 -0.75 4.34 5.18 2dk1A11 ARG 8 HB2 -0.09 -0.27 0.23 -0.04 1.90 1.72 2dk1A11 ARG 8 HB3 0.04 0.12 0.08 -0.04 1.80 2.00 2dk1A11 ARG 8 HG2 0.03 -0.14 -0.03 -0.04 1.67 1.49 2dk1A11 ARG 8 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 2dk1A11 ARG 8 HD2 0.07 0.20 -0.13 -0.04 3.22 3.32 2dk1A11 ARG 8 HD3 0.08 -0.09 -0.50 -0.04 3.22 2.67 2dk1A11 TRP 9 H 0.51 0.39 0.15 -0.55 7.97 8.47 2dk1A11 TRP 9 HA 0.05 0.31 1.04 -0.75 4.62 5.26 2dk1A11 TRP 9 HB2 -0.01 -0.00 -0.04 -0.04 3.23 3.13 2dk1A11 TRP 9 HB3 -0.19 0.03 0.06 -0.04 3.23 3.09 2dk1A11 TRP 9 HD1 0.05 -0.08 -0.50 -0.04 7.22 6.66 2dk1A11 TRP 9 HE1 -0.03 -0.04 -0.09 -0.04 10.20 10.00 2dk1A11 TRP 9 HE3 -0.08 0.04 -0.38 -0.04 7.59 7.14 2dk1A11 TRP 9 HZ2 -0.07 -0.02 -0.09 -0.04 7.44 7.23 2dk1A11 TRP 9 HZ3 -0.09 0.01 -0.24 -0.04 7.13 6.78 2dk1A11 TRP 9 HH2 -0.09 -0.02 -0.18 -0.04 7.19 6.86 2dk1A11 VAL 10 H 0.37 0.34 0.27 -0.55 8.24 8.68 2dk1A11 VAL 10 HA 0.48 0.18 0.85 -0.75 4.13 4.89 2dk1A11 VAL 10 HB 0.19 0.06 -0.07 -0.04 2.12 2.26 2dk1A11 VAL 10 HG13 0.20 0.02 -0.17 -0.04 0.97 0.98 2dk1A11 VAL 10 HG23 0.33 -0.02 -0.08 -0.04 0.95 1.14 2dk1A11 GLU 11 H 0.46 0.18 0.13 -0.55 8.60 8.83 2dk1A11 GLU 11 HA 0.16 0.25 0.81 -0.75 4.29 4.76 2dk1A11 GLU 11 HB2 0.77 -0.01 0.04 -0.04 2.09 2.85 2dk1A11 GLU 11 HB3 0.34 -0.04 0.17 -0.04 1.99 2.42 2dk1A11 GLU 11 HG2 0.02 0.09 -0.21 -0.04 2.34 2.20 2dk1A11 GLU 11 HG3 -0.02 0.06 -0.09 -0.04 2.34 2.24 2dk1A11 GLY 12 H -0.45 0.55 0.32 -0.55 8.43 8.31 2dk1A11 GLY 12 HA2 -0.18 0.17 0.85 -0.51 4.01 4.34 2dk1A11 GLY 12 HA3 -0.40 -0.03 0.35 -0.51 4.01 3.42 2dk1A11 ILE 13 H -0.23 0.25 0.21 -0.55 8.25 7.93 2dk1A11 ILE 13 HA -0.15 0.38 0.76 -0.75 4.18 4.42 2dk1A11 ILE 13 HB -0.10 -0.04 -0.06 -0.04 1.89 1.65 2dk1A11 ILE 13 HG12 -0.33 -0.04 -0.82 -0.04 1.49 0.26 2dk1A11 ILE 13 HG13 -0.31 -0.02 -0.18 -0.04 1.21 0.65 2dk1A11 ILE 13 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.70 2dk1A11 ILE 13 HD13 -0.77 0.03 -0.32 -0.04 0.88 -0.22 2dk1A11 THR 14 H 0.23 0.22 0.20 -0.55 8.28 8.38 2dk1A11 THR 14 HA 0.21 0.21 0.84 -0.75 4.39 4.90 2dk1A11 THR 14 HB 0.41 0.04 -0.10 -0.04 4.32 4.64 2dk1A11 THR 14 HG23 0.24 0.07 -0.01 -0.04 1.22 1.48 2dk1A11 SER 15 H 0.05 0.12 0.14 -0.55 8.46 8.22 2dk1A11 SER 15 HA 0.02 0.05 0.33 -0.75 4.49 4.14 2dk1A11 SER 15 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 2dk1A11 SER 15 HB3 -0.09 0.01 0.03 -0.04 3.93 3.83 2dk1A11 GLU 16 H 0.02 0.13 0.13 -0.55 8.60 8.33 2dk1A11 GLU 16 HA 0.04 0.01 0.43 -0.75 4.29 4.02 2dk1A11 GLU 16 HB2 -0.04 0.00 -0.44 -0.04 2.09 1.58 2dk1A11 GLU 16 HB3 0.22 0.00 0.17 -0.04 1.99 2.34 2dk1A11 GLU 16 HG2 0.09 0.03 -0.01 -0.04 2.34 2.40 2dk1A11 GLU 16 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 2dk1A11 GLY 17 H 0.22 0.35 0.01 -0.55 8.43 8.45 2dk1A11 GLY 17 HA2 0.08 0.05 0.22 -0.51 4.01 3.85 2dk1A11 GLY 17 HA3 0.11 0.11 0.69 -0.51 4.01 4.41 2dk1A11 TYR 18 H 0.34 0.19 0.12 -0.55 8.29 8.39 2dk1A11 TYR 18 HA 0.11 0.14 0.71 -0.75 4.56 4.77 2dk1A11 TYR 18 HB2 0.05 -0.04 0.15 -0.04 3.06 3.19 2dk1A11 TYR 18 HB3 0.01 0.04 -0.09 -0.04 2.98 2.89 2dk1A11 TYR 18 HD2 -0.22 -0.07 -0.08 -0.04 7.15 6.74 2dk1A11 TYR 18 HE2 -0.17 -0.00 -0.04 -0.04 6.85 6.60 2dk1A11 HIS 19 H 0.24 0.16 0.18 -0.55 8.41 8.45 2dk1A11 HIS 19 HA -0.11 0.37 0.76 -0.75 4.63 4.89 2dk1A11 HIS 19 HB2 -0.10 -0.05 0.23 -0.04 3.26 3.30 2dk1A11 HIS 19 HB3 -0.12 0.05 0.08 -0.04 3.20 3.17 2dk1A11 HIS 19 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2dk1A11 HIS 19 HE1 -0.02 0.02 0.04 -0.04 7.75 7.74 2dk1A11 TYR 20 H -0.22 0.24 0.12 -0.55 8.29 7.87 2dk1A11 TYR 20 HA -0.01 0.26 0.90 -0.75 4.56 4.96 2dk1A11 TYR 20 HB2 0.39 -0.00 -0.02 -0.04 3.06 3.39 2dk1A11 TYR 20 HB3 0.54 -0.04 -0.14 -0.04 2.98 3.30 2dk1A11 TYR 20 HD2 0.18 0.05 -0.49 -0.04 7.15 6.84 2dk1A11 TYR 20 HE2 0.10 0.10 -0.35 -0.04 6.85 6.67 2dk1A11 TYR 21 H 0.32 0.45 0.27 -0.55 8.29 8.77 2dk1A11 TYR 21 HA 0.15 0.27 1.05 -0.75 4.56 5.28 2dk1A11 TYR 21 HB2 0.10 0.17 0.19 -0.04 3.06 3.48 2dk1A11 TYR 21 HB3 -0.01 -0.08 -0.01 -0.04 2.98 2.83 2dk1A11 TYR 21 HD2 -0.20 0.18 -0.18 -0.04 7.15 6.91 2dk1A11 TYR 21 HE2 0.14 -0.03 -0.12 -0.04 6.85 6.79 2dk1A11 TYR 22 H 0.47 0.45 0.33 -0.55 8.29 8.99 2dk1A11 TYR 22 HA 0.07 0.19 1.04 -0.75 4.56 5.10 2dk1A11 TYR 22 HB2 0.26 -0.01 0.02 -0.04 3.06 3.30 2dk1A11 TYR 22 HB3 0.22 0.04 0.13 -0.04 2.98 3.32 2dk1A11 TYR 22 HD2 -0.02 -0.05 -0.17 -0.04 7.15 6.87 2dk1A11 TYR 22 HE2 -0.06 -0.05 -0.15 -0.04 6.85 6.55 2dk1A11 ASP 23 H -1.33 0.72 0.35 -0.55 8.40 7.60 2dk1A11 ASP 23 HA -1.09 0.37 1.22 -0.75 4.63 4.37 2dk1A11 ASP 23 HB2 -0.99 0.08 0.18 -0.04 2.71 1.94 2dk1A11 ASP 23 HB3 -0.84 -0.32 0.10 -0.04 2.70 1.61 2dk1A11 LEU 24 H -0.42 0.37 0.18 -0.55 8.37 7.96 2dk1A11 LEU 24 HA -0.00 0.20 0.63 -0.75 4.35 4.42 2dk1A11 LEU 24 HB2 0.04 0.06 -0.05 -0.04 1.64 1.64 2dk1A11 LEU 24 HB3 0.25 0.02 -0.04 -0.04 1.64 1.84 2dk1A11 LEU 24 HG -0.09 -0.04 0.04 -0.04 1.64 1.51 2dk1A11 LEU 24 HD13 0.06 0.02 -0.07 -0.04 0.93 0.89 2dk1A11 LEU 24 HD23 0.13 0.00 -0.34 -0.04 0.89 0.64 2dk1A11 ILE 25 H -0.32 0.07 0.08 -0.55 8.25 7.53 2dk1A11 ILE 25 HA -0.10 0.09 0.35 -0.75 4.18 3.77 2dk1A11 ILE 25 HB -0.27 -0.16 0.14 -0.04 1.89 1.56 2dk1A11 ILE 25 HG12 -0.07 0.03 0.08 -0.04 1.49 1.49 2dk1A11 ILE 25 HG13 -0.11 0.04 0.13 -0.04 1.21 1.24 2dk1A11 ILE 25 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.76 2dk1A11 ILE 25 HD13 -0.35 -0.04 0.21 -0.04 0.88 0.66 2dk1A11 SER 26 H -0.25 -0.22 -0.15 -0.55 8.46 7.29 2dk1A11 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.95 2dk1A11 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.65 2dk1A11 SER 26 HB3 -0.11 0.03 -0.13 -0.04 3.93 3.68 2dk1A11 GLY 27 H -0.33 -0.33 -0.00 -0.55 8.43 7.23 2dk1A11 GLY 27 HA2 -0.28 0.33 0.40 -0.51 4.01 3.95 2dk1A11 GLY 27 HA3 -0.06 0.18 0.91 -0.51 4.01 4.53 2dk1A11 ALA 28 H -0.56 -0.10 0.24 -0.55 8.40 7.43 2dk1A11 ALA 28 HA -0.20 0.25 0.84 -0.75 4.34 4.47 2dk1A11 ALA 28 HB3 -0.31 0.00 0.07 -0.04 1.41 1.13 2dk1A11 SER 29 H -0.15 0.27 0.23 -0.55 8.46 8.27 2dk1A11 SER 29 HA -0.05 0.23 0.86 -0.75 4.49 4.77 2dk1A11 SER 29 HB2 -0.27 0.03 0.04 -0.04 3.95 3.70 2dk1A11 SER 29 HB3 -0.11 0.05 -0.17 -0.04 3.93 3.67 2dk1A11 GLN 30 H 0.09 0.73 0.32 -0.55 8.47 9.06 2dk1A11 GLN 30 HA -0.40 0.04 0.62 -0.75 4.36 3.88 2dk1A11 GLN 30 HB2 0.05 0.06 -0.00 -0.04 2.15 2.22 2dk1A11 GLN 30 HB3 0.27 0.01 -0.17 -0.04 2.02 2.09 2dk1A11 GLN 30 HG2 0.03 0.43 -0.44 -0.04 2.40 2.37 2dk1A11 GLN 30 HG3 0.02 -0.30 0.04 -0.04 2.39 2.11 2dk1A11 GLN 30 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.86 2dk1A11 GLN 30 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 2dk1A11 TRP 31 H -0.22 0.07 0.17 -0.55 7.97 7.44 2dk1A11 TRP 31 HA 0.12 0.08 0.62 -0.75 4.62 4.68 2dk1A11 TRP 31 HB2 0.08 -0.05 0.14 -0.04 3.23 3.35 2dk1A11 TRP 31 HB3 0.09 0.05 0.06 -0.04 3.23 3.39 2dk1A11 TRP 31 HD1 0.06 0.01 0.05 -0.04 7.22 7.29 2dk1A11 TRP 31 HE1 0.04 0.02 -0.00 -0.04 10.20 10.21 2dk1A11 TRP 31 HE3 0.15 0.06 -0.05 -0.04 7.59 7.71 2dk1A11 TRP 31 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.37 2dk1A11 TRP 31 HZ3 0.10 -0.01 -0.11 -0.04 7.13 7.07 2dk1A11 TRP 31 HH2 -0.07 -0.01 -0.06 -0.04 7.19 7.01 2dk1A11 GLU 32 H 0.23 -0.07 0.04 -0.55 8.60 8.26 2dk1A11 GLU 32 HA 0.18 0.10 0.33 -0.75 4.29 4.14 2dk1A11 GLU 32 HB2 0.05 -0.05 0.01 -0.04 2.09 2.05 2dk1A11 GLU 32 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 2dk1A11 GLU 32 HG2 0.07 0.04 0.05 -0.04 2.34 2.46 2dk1A11 GLU 32 HG3 0.15 -0.05 0.04 -0.04 2.34 2.44 2dk1A11 LYS 33 H -0.03 0.11 0.10 -0.55 8.42 8.05 2dk1A11 LYS 33 HA -0.57 0.28 0.82 -0.75 4.32 4.10 2dk1A11 LYS 33 HB2 -0.10 0.02 -0.00 -0.04 1.87 1.74 2dk1A11 LYS 33 HB3 -0.14 -0.05 0.02 -0.04 1.79 1.58 2dk1A11 LYS 33 HG2 -0.42 0.03 -0.08 -0.04 1.46 0.94 2dk1A11 LYS 33 HG3 -0.93 0.05 -0.10 -0.04 1.46 0.44 2dk1A11 LYS 33 HD2 -0.04 -0.05 -0.13 -0.04 1.69 1.43 2dk1A11 LYS 33 HD3 0.14 -0.13 -0.46 -0.04 1.68 1.18 2dk1A11 LYS 33 HE2 0.19 -0.02 -0.24 -0.04 2.99 2.87 2dk1A11 LYS 33 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 2dk1A11 PRO 34 HA -0.35 0.06 0.47 -0.51 4.44 4.11 2dk1A11 PRO 34 HB2 -0.75 0.07 -0.16 -0.04 2.28 1.40 2dk1A11 PRO 34 HB3 -0.88 0.03 -0.04 -0.04 2.02 1.09 2dk1A11 PRO 34 HG2 -2.41 -0.01 -0.04 -0.04 2.03 -0.47 2dk1A11 PRO 34 HG3 -4.18 0.07 -0.07 -0.04 2.03 -2.20 2dk1A11 PRO 34 HD2 -1.01 0.05 0.13 -0.04 3.68 2.82 2dk1A11 PRO 34 HD3 -0.95 0.37 0.14 -0.04 3.65 3.17 2dk1A11 GLU 35 H -0.16 0.13 0.12 -0.55 8.60 8.14 2dk1A11 GLU 35 HA -0.10 0.02 0.34 -0.75 4.29 3.80 2dk1A11 GLU 35 HB2 -0.04 0.04 0.06 -0.04 2.09 2.10 2dk1A11 GLU 35 HB3 -0.06 0.02 0.14 -0.04 1.99 2.04 2dk1A11 GLU 35 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.35 2dk1A11 GLU 35 HG3 -0.06 -0.04 0.15 -0.04 2.34 2.35 2dk1A11 GLY 36 H -0.08 0.04 0.20 -0.55 8.43 8.04 2dk1A11 GLY 36 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.73 2dk1A11 GLY 36 HA3 -0.01 0.37 0.56 -0.51 4.01 4.43 2dk1A11 PHE 37 H -0.07 0.37 0.04 -0.55 8.34 8.13 2dk1A11 PHE 37 HA -0.07 0.12 0.32 -0.75 4.62 4.24 2dk1A11 PHE 37 HB2 -0.46 0.00 0.08 -0.04 3.15 2.73 2dk1A11 PHE 37 HB3 -0.36 -0.05 -0.05 -0.04 3.06 2.57 2dk1A11 PHE 37 HD2 -0.16 -0.01 -0.18 -0.04 7.28 6.90 2dk1A11 PHE 37 HE2 0.16 0.09 -0.27 -0.04 7.38 7.32 2dk1A11 PHE 37 HZ 0.22 -0.15 -0.04 -0.04 7.32 7.31 2dk1A11 GLN 38 H -0.03 -0.02 -0.30 -0.55 8.47 7.57 2dk1A11 GLN 38 HA -0.05 -0.07 0.29 -0.75 4.36 3.78 2dk1A11 GLN 38 HB2 -0.06 -0.08 -0.06 -0.04 2.15 1.91 2dk1A11 GLN 38 HB3 -0.11 0.33 -0.23 -0.04 2.02 1.96 2dk1A11 GLN 38 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.20 2dk1A11 GLN 38 HG3 -0.10 0.08 -0.22 -0.04 2.39 2.11 2dk1A11 GLN 38 HE21 -0.04 0.01 -0.25 -0.04 6.97 6.64 2dk1A11 GLN 38 HE22 -0.02 -0.05 -0.12 -0.04 7.69 7.46 2dk1A11 GLY 39 H -0.30 0.91 0.37 -0.55 8.43 8.85 2dk1A11 GLY 39 HA2 -0.17 -0.02 0.19 -0.51 4.01 3.51 2dk1A11 GLY 39 HA3 -0.03 0.02 0.82 -0.51 4.01 4.31 2dk1A11 ASP 40 H -0.02 0.02 0.08 -0.55 8.40 7.94 2dk1A11 ASP 40 HA -0.02 -0.06 0.36 -0.75 4.63 4.16 2dk1A11 ASP 40 HB2 -0.08 0.16 -0.39 -0.04 2.71 2.36 2dk1A11 ASP 40 HB3 -0.05 0.20 0.07 -0.04 2.70 2.87 2dk1A11 LEU 41 H -0.01 0.04 0.12 -0.55 8.37 7.96 2dk1A11 LEU 41 HA -0.00 0.16 0.63 -0.75 4.35 4.39 2dk1A11 LEU 41 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 2dk1A11 LEU 41 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.61 2dk1A11 LEU 41 HG 0.01 -0.15 0.08 -0.04 1.64 1.54 2dk1A11 LEU 41 HD13 0.03 0.04 0.08 -0.04 0.93 1.04 2dk1A11 LEU 41 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 2dk1A11 LYS 42 H 0.00 0.06 0.13 -0.55 8.42 8.06 2dk1A11 LYS 42 HA -0.02 0.17 0.37 -0.75 4.32 4.08 2dk1A11 LYS 42 HB2 0.01 0.04 0.14 -0.04 1.87 2.03 2dk1A11 LYS 42 HB3 0.01 -0.13 0.19 -0.04 1.79 1.82 2dk1A11 LYS 42 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 2dk1A11 LYS 42 HG3 0.00 0.11 -0.19 -0.04 1.46 1.33 2dk1A11 LYS 42 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 2dk1A11 LYS 42 HD3 0.02 -0.03 0.03 -0.04 1.68 1.67 2dk1A11 LYS 42 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2dk1A11 LYS 42 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 2dk1A11 LYS 43 H 0.00 -0.06 -0.05 -0.55 8.42 7.76 2dk1A11 LYS 43 HA -0.00 0.13 0.42 -0.75 4.32 4.12 2dk1A11 LYS 43 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 2dk1A11 LYS 43 HB3 0.00 -0.14 0.07 -0.04 1.79 1.68 2dk1A11 LYS 43 HG2 -0.00 0.02 -0.11 -0.04 1.46 1.33 2dk1A11 LYS 43 HG3 0.00 0.06 0.00 -0.04 1.46 1.48 2dk1A11 LYS 43 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2dk1A11 LYS 43 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 2dk1A11 LYS 43 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2dk1A11 LYS 43 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2dk1A11 THR 44 H -0.00 -0.09 -0.06 -0.55 8.28 7.58 2dk1A11 THR 44 HA -0.00 -0.13 0.39 -0.75 4.39 3.89 2dk1A11 THR 44 HB -0.02 0.40 -0.08 -0.04 4.32 4.59 2dk1A11 THR 44 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.17 2dk1A11 SER 45 H -0.00 -0.05 0.09 -0.55 8.46 7.94 2dk1A11 SER 45 HA -0.00 0.21 0.48 -0.75 4.49 4.42 2dk1A11 SER 45 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2dk1A11 SER 45 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2dk1A11 GLY 46 H -0.00 0.21 0.16 -0.55 8.43 8.25 2dk1A11 GLY 46 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 2dk1A11 GLY 46 HA3 -0.00 0.15 0.41 -0.51 4.01 4.06 2dk1A11 PRO 47 HA -0.00 0.10 0.53 -0.51 4.44 4.56 2dk1A11 PRO 47 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2dk1A11 PRO 47 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2dk1A11 PRO 47 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2dk1A11 PRO 47 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2dk1A11 PRO 47 HD2 -0.00 0.14 0.18 -0.04 3.68 3.95 2dk1A11 PRO 47 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 2dk1A11 SER 48 H -0.00 0.21 0.15 -0.55 8.46 8.28 2dk1A11 SER 48 HA -0.00 0.19 0.83 -0.75 4.49 4.75 2dk1A11 SER 48 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2dk1A11 SER 48 HB3 -0.00 0.07 -0.16 -0.04 3.93 3.80 2dk1A11 SER 49 H -0.00 0.16 0.09 -0.55 8.46 8.16 2dk1A11 SER 49 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 2dk1A11 SER 49 HB2 -0.00 0.00 0.06 -0.04 3.95 3.96 2dk1A11 SER 49 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 2dk1A11 GLY 50 H -0.00 0.07 0.15 -0.55 8.43 8.10 2dk1A11 GLY 50 HA2 -0.00 0.24 0.73 -0.51 4.01 4.47 2dk1A11 GLY 50 HA3 -0.00 0.05 0.24 -0.51 4.01 3.78