============================================================================= 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 -2.267 3.851 -6.854 -99.200 -91.000 TRP6 9 1.020 -0.238 2.776 -6.364 -99.200 -91.000 TYR 18 0.840 2.383 -4.298 9.425 -99.200 -91.000 HIS 19 0.900 -4.715 0.147 8.441 -99.200 -91.000 TYR 20 0.840 -2.393 -4.011 0.400 -99.200 -91.000 TYR 21 0.840 -1.902 3.608 0.984 -99.200 -91.000 TYR 22 0.840 -4.331 -4.154 -6.617 -99.200 -91.000 TRP 31 1.040 5.588 -1.551 2.037 -99.200 -91.000 TRP6 31 1.020 3.960 -3.148 2.595 -99.200 -91.000 PHE 37 1.000 -5.175 5.570 -1.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A16 GLY 1 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 2dk1A16 GLY 1 HA3 -0.00 -0.11 0.17 -0.51 4.01 3.55 2dk1A16 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.02 2dk1A16 SER 2 HA 0.00 0.01 0.36 -0.75 4.49 4.10 2dk1A16 SER 2 HB2 0.00 -0.03 0.11 -0.04 3.95 4.00 2dk1A16 SER 2 HB3 0.00 0.02 0.02 -0.04 3.93 3.92 2dk1A16 SER 3 H 0.01 0.01 0.07 -0.55 8.46 8.00 2dk1A16 SER 3 HA 0.01 -0.06 0.39 -0.75 4.49 4.07 2dk1A16 SER 3 HB2 0.00 0.27 -0.09 -0.04 3.95 4.09 2dk1A16 SER 3 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2dk1A16 GLY 4 H 0.01 0.17 0.12 -0.55 8.43 8.19 2dk1A16 GLY 4 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 2dk1A16 GLY 4 HA3 0.01 0.22 0.72 -0.51 4.01 4.44 2dk1A16 SER 5 H 0.01 0.22 0.07 -0.55 8.46 8.21 2dk1A16 SER 5 HA 0.02 0.13 0.76 -0.75 4.49 4.65 2dk1A16 SER 5 HB2 0.02 0.02 0.19 -0.04 3.95 4.13 2dk1A16 SER 5 HB3 0.02 0.00 0.02 -0.04 3.93 3.94 2dk1A16 SER 6 H 0.03 0.30 0.19 -0.55 8.46 8.43 2dk1A16 SER 6 HA 0.04 0.20 0.96 -0.75 4.49 4.93 2dk1A16 SER 6 HB2 0.03 0.01 -0.18 -0.04 3.95 3.77 2dk1A16 SER 6 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.91 2dk1A16 GLY 7 H 0.10 0.14 0.12 -0.55 8.43 8.24 2dk1A16 GLY 7 HA2 0.21 0.07 0.52 -0.51 4.01 4.30 2dk1A16 GLY 7 HA3 0.28 0.06 0.27 -0.51 4.01 4.10 2dk1A16 ARG 8 H 0.18 0.13 0.11 -0.55 8.46 8.33 2dk1A16 ARG 8 HA 0.19 0.26 1.00 -0.75 4.34 5.03 2dk1A16 ARG 8 HB2 -0.12 -0.26 0.23 -0.04 1.90 1.71 2dk1A16 ARG 8 HB3 0.02 0.10 0.07 -0.04 1.80 1.94 2dk1A16 ARG 8 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 2dk1A16 ARG 8 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2dk1A16 ARG 8 HD2 0.06 0.06 -0.21 -0.04 3.22 3.09 2dk1A16 ARG 8 HD3 0.07 0.17 -0.75 -0.04 3.22 2.66 2dk1A16 TRP 9 H 0.47 0.30 0.15 -0.55 7.97 8.33 2dk1A16 TRP 9 HA -0.03 0.32 1.00 -0.75 4.62 5.16 2dk1A16 TRP 9 HB2 -0.16 -0.08 -0.03 -0.04 3.23 2.91 2dk1A16 TRP 9 HB3 -0.33 0.06 0.11 -0.04 3.23 3.02 2dk1A16 TRP 9 HD1 0.02 -0.14 -0.49 -0.04 7.22 6.57 2dk1A16 TRP 9 HE1 -0.05 -0.02 -0.07 -0.04 10.20 10.02 2dk1A16 TRP 9 HE3 -0.18 0.03 -0.36 -0.04 7.59 7.03 2dk1A16 TRP 9 HZ2 -0.08 -0.01 -0.08 -0.04 7.44 7.23 2dk1A16 TRP 9 HZ3 -0.11 0.01 -0.27 -0.04 7.13 6.73 2dk1A16 TRP 9 HH2 -0.09 -0.01 -0.18 -0.04 7.19 6.87 2dk1A16 VAL 10 H 0.26 0.29 0.24 -0.55 8.24 8.48 2dk1A16 VAL 10 HA 0.42 0.12 0.81 -0.75 4.13 4.73 2dk1A16 VAL 10 HB 0.14 0.09 -0.07 -0.04 2.12 2.24 2dk1A16 VAL 10 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 2dk1A16 VAL 10 HG23 0.25 -0.03 -0.11 -0.04 0.95 1.02 2dk1A16 GLU 11 H 0.45 0.15 0.16 -0.55 8.60 8.82 2dk1A16 GLU 11 HA 0.15 0.28 0.83 -0.75 4.29 4.80 2dk1A16 GLU 11 HB2 0.84 -0.06 0.04 -0.04 2.09 2.87 2dk1A16 GLU 11 HB3 0.36 -0.02 0.17 -0.04 1.99 2.45 2dk1A16 GLU 11 HG2 0.14 0.06 -0.19 -0.04 2.34 2.31 2dk1A16 GLU 11 HG3 0.08 0.09 -0.07 -0.04 2.34 2.40 2dk1A16 GLY 12 H -0.28 0.49 0.25 -0.55 8.43 8.34 2dk1A16 GLY 12 HA2 -0.02 0.17 0.80 -0.51 4.01 4.45 2dk1A16 GLY 12 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.81 2dk1A16 ILE 13 H 0.24 0.28 0.23 -0.55 8.25 8.45 2dk1A16 ILE 13 HA 0.23 0.32 0.68 -0.75 4.18 4.66 2dk1A16 ILE 13 HB 0.03 -0.02 -0.07 -0.04 1.89 1.79 2dk1A16 ILE 13 HG12 -0.17 -0.03 -0.77 -0.04 1.49 0.48 2dk1A16 ILE 13 HG13 -0.17 -0.01 -0.16 -0.04 1.21 0.83 2dk1A16 ILE 13 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2dk1A16 ILE 13 HD13 -0.45 0.02 -0.28 -0.04 0.88 0.13 2dk1A16 THR 14 H 0.19 0.03 0.15 -0.55 8.28 8.10 2dk1A16 THR 14 HA -0.00 0.27 0.89 -0.75 4.39 4.79 2dk1A16 THR 14 HB 0.07 -0.11 0.17 -0.04 4.32 4.41 2dk1A16 THR 14 HG23 -0.14 0.05 -0.14 -0.04 1.22 0.95 2dk1A16 SER 15 H 0.05 0.12 0.11 -0.55 8.46 8.19 2dk1A16 SER 15 HA 0.03 0.13 0.32 -0.75 4.49 4.21 2dk1A16 SER 15 HB2 0.06 -0.04 0.21 -0.04 3.95 4.13 2dk1A16 SER 15 HB3 0.06 0.00 0.14 -0.04 3.93 4.08 2dk1A16 GLU 16 H 0.12 0.04 0.03 -0.55 8.60 8.25 2dk1A16 GLU 16 HA 0.02 0.07 0.34 -0.75 4.29 3.97 2dk1A16 GLU 16 HB2 0.36 -0.14 0.08 -0.04 2.09 2.35 2dk1A16 GLU 16 HB3 -0.13 0.08 -0.07 -0.04 1.99 1.83 2dk1A16 GLU 16 HG2 0.23 0.02 0.02 -0.04 2.34 2.57 2dk1A16 GLU 16 HG3 0.06 0.06 0.05 -0.04 2.34 2.47 2dk1A16 GLY 17 H 0.07 -0.27 -0.27 -0.55 8.43 7.41 2dk1A16 GLY 17 HA2 0.01 0.16 0.21 -0.51 4.01 3.88 2dk1A16 GLY 17 HA3 -0.08 0.20 0.78 -0.51 4.01 4.40 2dk1A16 TYR 18 H 0.25 -0.12 0.09 -0.55 8.29 7.96 2dk1A16 TYR 18 HA 0.16 0.23 0.82 -0.75 4.56 5.02 2dk1A16 TYR 18 HB2 0.09 -0.11 0.07 -0.04 3.06 3.08 2dk1A16 TYR 18 HB3 0.03 0.12 -0.09 -0.04 2.98 2.99 2dk1A16 TYR 18 HD2 -0.05 -0.07 -0.01 -0.04 7.15 6.98 2dk1A16 TYR 18 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 2dk1A16 HIS 19 H 0.42 0.16 0.14 -0.55 8.41 8.59 2dk1A16 HIS 19 HA 0.12 0.37 0.70 -0.75 4.63 5.07 2dk1A16 HIS 19 HB2 0.03 -0.05 0.22 -0.04 3.26 3.42 2dk1A16 HIS 19 HB3 0.02 0.05 0.08 -0.04 3.20 3.31 2dk1A16 HIS 19 HD2 0.07 -0.01 0.01 -0.04 6.97 7.00 2dk1A16 HIS 19 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 2dk1A16 TYR 20 H 0.37 0.19 0.07 -0.55 8.29 8.37 2dk1A16 TYR 20 HA -0.10 0.26 0.88 -0.75 4.56 4.85 2dk1A16 TYR 20 HB2 0.06 0.01 0.00 -0.04 3.06 3.09 2dk1A16 TYR 20 HB3 0.41 -0.05 -0.14 -0.04 2.98 3.16 2dk1A16 TYR 20 HD2 0.02 0.06 -0.24 -0.04 7.15 6.95 2dk1A16 TYR 20 HE2 0.07 0.08 -0.07 -0.04 6.85 6.88 2dk1A16 TYR 21 H 0.04 0.45 0.28 -0.55 8.29 8.50 2dk1A16 TYR 21 HA -0.26 0.23 1.00 -0.75 4.56 4.77 2dk1A16 TYR 21 HB2 -0.04 0.17 0.14 -0.04 3.06 3.28 2dk1A16 TYR 21 HB3 -0.22 -0.09 -0.01 -0.04 2.98 2.62 2dk1A16 TYR 21 HD2 -0.20 0.18 -0.20 -0.04 7.15 6.89 2dk1A16 TYR 21 HE2 0.17 -0.05 -0.15 -0.04 6.85 6.78 2dk1A16 TYR 22 H 0.10 0.36 0.31 -0.55 8.29 8.51 2dk1A16 TYR 22 HA 0.06 0.24 1.03 -0.75 4.56 5.12 2dk1A16 TYR 22 HB2 0.16 0.01 0.03 -0.04 3.06 3.22 2dk1A16 TYR 22 HB3 -0.07 0.05 0.13 -0.04 2.98 3.04 2dk1A16 TYR 22 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.95 2dk1A16 TYR 22 HE2 -0.06 -0.04 -0.13 -0.04 6.85 6.58 2dk1A16 ASP 23 H -1.54 0.51 0.28 -0.55 8.40 7.11 2dk1A16 ASP 23 HA -1.16 0.37 1.21 -0.75 4.63 4.30 2dk1A16 ASP 23 HB2 -1.02 0.09 0.13 -0.04 2.71 1.88 2dk1A16 ASP 23 HB3 -0.86 -0.30 0.11 -0.04 2.70 1.60 2dk1A16 LEU 24 H -0.48 0.36 0.18 -0.55 8.37 7.88 2dk1A16 LEU 24 HA -0.04 0.21 0.64 -0.75 4.35 4.40 2dk1A16 LEU 24 HB2 0.02 0.07 -0.04 -0.04 1.64 1.64 2dk1A16 LEU 24 HB3 0.23 0.03 -0.03 -0.04 1.64 1.83 2dk1A16 LEU 24 HG -0.12 -0.04 0.05 -0.04 1.64 1.49 2dk1A16 LEU 24 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2dk1A16 LEU 24 HD23 0.08 -0.01 -0.34 -0.04 0.89 0.58 2dk1A16 ILE 25 H -0.35 0.05 0.08 -0.55 8.25 7.49 2dk1A16 ILE 25 HA -0.11 0.10 0.36 -0.75 4.18 3.77 2dk1A16 ILE 25 HB -0.29 -0.17 0.15 -0.04 1.89 1.54 2dk1A16 ILE 25 HG12 -0.09 0.08 0.10 -0.04 1.49 1.54 2dk1A16 ILE 25 HG13 -0.13 0.03 0.15 -0.04 1.21 1.22 2dk1A16 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2dk1A16 ILE 25 HD13 -0.38 -0.05 0.22 -0.04 0.88 0.64 2dk1A16 SER 26 H -0.26 -0.22 -0.14 -0.55 8.46 7.29 2dk1A16 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.95 2dk1A16 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.66 2dk1A16 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.69 2dk1A16 GLY 27 H -0.32 -0.31 -0.00 -0.55 8.43 7.25 2dk1A16 GLY 27 HA2 -0.25 0.34 0.42 -0.51 4.01 4.01 2dk1A16 GLY 27 HA3 -0.04 0.19 0.93 -0.51 4.01 4.58 2dk1A16 ALA 28 H -0.54 -0.09 0.23 -0.55 8.40 7.46 2dk1A16 ALA 28 HA -0.15 0.25 0.83 -0.75 4.34 4.52 2dk1A16 ALA 28 HB3 -0.27 0.00 0.07 -0.04 1.41 1.16 2dk1A16 SER 29 H -0.08 0.27 0.21 -0.55 8.46 8.32 2dk1A16 SER 29 HA 0.03 0.22 0.83 -0.75 4.49 4.82 2dk1A16 SER 29 HB2 -0.09 0.02 0.06 -0.04 3.95 3.89 2dk1A16 SER 29 HB3 0.01 0.07 -0.19 -0.04 3.93 3.78 2dk1A16 GLN 30 H 0.09 0.65 0.30 -0.55 8.47 8.96 2dk1A16 GLN 30 HA -0.30 0.04 0.58 -0.75 4.36 3.93 2dk1A16 GLN 30 HB2 0.07 0.08 0.01 -0.04 2.15 2.27 2dk1A16 GLN 30 HB3 0.24 -0.00 -0.19 -0.04 2.02 2.03 2dk1A16 GLN 30 HG2 0.03 0.43 -0.45 -0.04 2.40 2.38 2dk1A16 GLN 30 HG3 0.05 -0.32 0.06 -0.04 2.39 2.14 2dk1A16 GLN 30 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2dk1A16 GLN 30 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 2dk1A16 TRP 31 H -0.09 0.07 0.16 -0.55 7.97 7.56 2dk1A16 TRP 31 HA 0.06 0.08 0.65 -0.75 4.62 4.66 2dk1A16 TRP 31 HB2 0.03 -0.06 0.15 -0.04 3.23 3.31 2dk1A16 TRP 31 HB3 0.01 0.05 0.04 -0.04 3.23 3.30 2dk1A16 TRP 31 HD1 0.00 0.01 0.05 -0.04 7.22 7.25 2dk1A16 TRP 31 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.15 2dk1A16 TRP 31 HE3 0.04 0.07 -0.05 -0.04 7.59 7.61 2dk1A16 TRP 31 HZ2 -0.07 0.02 -0.03 -0.04 7.44 7.31 2dk1A16 TRP 31 HZ3 0.02 -0.02 -0.13 -0.04 7.13 6.97 2dk1A16 TRP 31 HH2 -0.12 -0.04 -0.04 -0.04 7.19 6.95 2dk1A16 GLU 32 H 0.24 -0.05 0.06 -0.55 8.60 8.30 2dk1A16 GLU 32 HA 0.18 0.08 0.31 -0.75 4.29 4.09 2dk1A16 GLU 32 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.05 2dk1A16 GLU 32 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 2dk1A16 GLU 32 HG2 0.07 0.04 0.04 -0.04 2.34 2.45 2dk1A16 GLU 32 HG3 0.13 -0.05 0.05 -0.04 2.34 2.43 2dk1A16 LYS 33 H 0.00 0.10 0.09 -0.55 8.42 8.06 2dk1A16 LYS 33 HA -0.56 0.24 0.72 -0.75 4.32 3.97 2dk1A16 LYS 33 HB2 -0.04 -0.00 0.01 -0.04 1.87 1.80 2dk1A16 LYS 33 HB3 -0.12 -0.03 -0.01 -0.04 1.79 1.59 2dk1A16 LYS 33 HG2 -0.43 0.06 -0.12 -0.04 1.46 0.93 2dk1A16 LYS 33 HG3 -0.80 0.01 -0.10 -0.04 1.46 0.53 2dk1A16 LYS 33 HD2 -0.04 -0.01 -0.19 -0.04 1.69 1.41 2dk1A16 LYS 33 HD3 0.12 -0.05 -0.39 -0.04 1.68 1.31 2dk1A16 LYS 33 HE2 0.17 -0.00 -0.14 -0.04 2.99 2.98 2dk1A16 LYS 33 HE3 0.08 -0.03 -0.08 -0.04 2.99 2.93 2dk1A16 PRO 34 HA -0.38 0.05 0.46 -0.51 4.44 4.06 2dk1A16 PRO 34 HB2 -0.91 0.06 -0.12 -0.04 2.28 1.26 2dk1A16 PRO 34 HB3 -1.00 0.02 -0.03 -0.04 2.02 0.97 2dk1A16 PRO 34 HG2 -2.78 -0.05 -0.04 -0.04 2.03 -0.89 2dk1A16 PRO 34 HG3 -4.16 0.07 -0.07 -0.04 2.03 -2.18 2dk1A16 PRO 34 HD2 -1.14 0.02 0.11 -0.04 3.68 2.63 2dk1A16 PRO 34 HD3 -0.93 0.40 0.17 -0.04 3.65 3.25 2dk1A16 GLU 35 H -0.17 0.10 0.12 -0.55 8.60 8.11 2dk1A16 GLU 35 HA -0.10 0.05 0.32 -0.75 4.29 3.80 2dk1A16 GLU 35 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 2dk1A16 GLU 35 HB3 -0.06 0.02 0.13 -0.04 1.99 2.04 2dk1A16 GLU 35 HG2 -0.06 -0.08 0.12 -0.04 2.34 2.27 2dk1A16 GLU 35 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2dk1A16 GLY 36 H -0.06 0.19 0.11 -0.55 8.43 8.11 2dk1A16 GLY 36 HA2 -0.02 0.00 0.38 -0.51 4.01 3.87 2dk1A16 GLY 36 HA3 -0.01 0.08 0.85 -0.51 4.01 4.43 2dk1A16 PHE 37 H -0.06 0.36 -0.14 -0.55 8.34 7.94 2dk1A16 PHE 37 HA -0.10 -0.02 0.26 -0.75 4.62 4.01 2dk1A16 PHE 37 HB2 -0.50 0.06 0.04 -0.04 3.15 2.72 2dk1A16 PHE 37 HB3 -0.38 0.03 -0.14 -0.04 3.06 2.54 2dk1A16 PHE 37 HD2 -0.24 0.03 -0.14 -0.04 7.28 6.90 2dk1A16 PHE 37 HE2 0.05 0.13 -0.35 -0.04 7.38 7.18 2dk1A16 PHE 37 HZ 0.16 -0.11 -0.04 -0.04 7.32 7.28 2dk1A16 GLN 38 H -1.18 -0.02 0.07 -0.55 8.47 6.79 2dk1A16 GLN 38 HA -0.17 0.19 0.62 -0.75 4.36 4.25 2dk1A16 GLN 38 HB2 -0.19 0.07 -0.20 -0.04 2.15 1.80 2dk1A16 GLN 38 HB3 -0.19 -0.15 -0.10 -0.04 2.02 1.54 2dk1A16 GLN 38 HG2 -0.08 -0.03 -0.04 -0.04 2.40 2.20 2dk1A16 GLN 38 HG3 -0.09 0.09 0.14 -0.04 2.39 2.49 2dk1A16 GLN 38 HE21 -0.05 0.08 0.03 -0.04 6.97 6.98 2dk1A16 GLN 38 HE22 -0.04 -0.04 0.00 -0.04 7.69 7.57 2dk1A16 GLY 39 H -0.59 0.12 0.04 -0.55 8.43 7.45 2dk1A16 GLY 39 HA2 -0.35 0.01 0.38 -0.51 4.01 3.54 2dk1A16 GLY 39 HA3 -0.14 0.27 0.87 -0.51 4.01 4.50 2dk1A16 ASP 40 H -0.11 0.27 -0.28 -0.55 8.40 7.74 2dk1A16 ASP 40 HA -0.06 0.06 0.55 -0.75 4.63 4.42 2dk1A16 ASP 40 HB2 -0.02 -0.01 -0.09 -0.04 2.71 2.54 2dk1A16 ASP 40 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 2dk1A16 LEU 41 H -0.05 0.07 -0.03 -0.55 8.37 7.81 2dk1A16 LEU 41 HA -0.03 0.24 0.90 -0.75 4.35 4.70 2dk1A16 LEU 41 HB2 -0.06 0.05 -0.09 -0.04 1.64 1.51 2dk1A16 LEU 41 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.55 2dk1A16 LEU 41 HG -0.03 0.02 -0.28 -0.04 1.64 1.31 2dk1A16 LEU 41 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2dk1A16 LEU 41 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2dk1A16 LYS 42 H -0.03 0.19 0.08 -0.55 8.42 8.10 2dk1A16 LYS 42 HA -0.01 0.10 0.79 -0.75 4.32 4.45 2dk1A16 LYS 42 HB2 -0.02 -0.04 -0.05 -0.04 1.87 1.72 2dk1A16 LYS 42 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 2dk1A16 LYS 42 HG2 -0.01 0.14 0.12 -0.04 1.46 1.66 2dk1A16 LYS 42 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.34 2dk1A16 LYS 42 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.56 2dk1A16 LYS 42 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2dk1A16 LYS 42 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2dk1A16 LYS 42 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dk1A16 LYS 43 H -0.01 0.05 0.04 -0.55 8.42 7.95 2dk1A16 LYS 43 HA -0.01 0.27 0.92 -0.75 4.32 4.75 2dk1A16 LYS 43 HB2 -0.01 -0.05 -0.05 -0.04 1.87 1.72 2dk1A16 LYS 43 HB3 -0.00 -0.09 -0.02 -0.04 1.79 1.64 2dk1A16 LYS 43 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 2dk1A16 LYS 43 HG3 0.00 0.11 -0.02 -0.04 1.46 1.51 2dk1A16 LYS 43 HD2 -0.02 -0.10 -0.11 -0.04 1.69 1.43 2dk1A16 LYS 43 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2dk1A16 LYS 43 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2dk1A16 LYS 43 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2dk1A16 THR 44 H -0.00 -0.01 0.07 -0.55 8.28 7.78 2dk1A16 THR 44 HA -0.00 -0.07 0.40 -0.75 4.39 3.97 2dk1A16 THR 44 HB -0.00 0.22 -0.20 -0.04 4.32 4.29 2dk1A16 THR 44 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2dk1A16 SER 45 H 0.00 0.01 0.07 -0.55 8.46 8.00 2dk1A16 SER 45 HA 0.00 -0.02 0.40 -0.75 4.49 4.11 2dk1A16 SER 45 HB2 0.00 -0.09 -0.08 -0.04 3.95 3.74 2dk1A16 SER 45 HB3 0.00 0.25 0.23 -0.04 3.93 4.37 2dk1A16 GLY 46 H 0.00 -0.01 -0.03 -0.55 8.43 7.85 2dk1A16 GLY 46 HA2 0.01 0.23 0.44 -0.51 4.01 4.18 2dk1A16 GLY 46 HA3 0.01 0.00 0.20 -0.51 4.01 3.72 2dk1A16 PRO 47 HA 0.01 0.07 0.52 -0.51 4.44 4.53 2dk1A16 PRO 47 HB2 0.01 0.05 0.11 -0.04 2.28 2.41 2dk1A16 PRO 47 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2dk1A16 PRO 47 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2dk1A16 PRO 47 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2dk1A16 PRO 47 HD2 0.01 0.07 0.07 -0.04 3.68 3.79 2dk1A16 PRO 47 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2dk1A16 SER 48 H 0.01 0.25 0.18 -0.55 8.46 8.35 2dk1A16 SER 48 HA 0.00 -0.02 0.33 -0.75 4.49 4.05 2dk1A16 SER 48 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2dk1A16 SER 48 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2dk1A16 SER 49 H 0.00 0.18 -0.13 -0.55 8.46 7.97 2dk1A16 SER 49 HA 0.01 0.11 0.55 -0.75 4.49 4.40 2dk1A16 SER 49 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.87 2dk1A16 SER 49 HB3 0.01 0.26 -0.39 -0.04 3.93 3.76 2dk1A16 GLY 50 H 0.00 0.22 -0.01 -0.55 8.43 8.10 2dk1A16 GLY 50 HA2 0.00 0.17 0.49 -0.51 4.01 4.17 2dk1A16 GLY 50 HA3 0.00 0.07 0.14 -0.51 4.01 3.72