============================================================================= 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 -2.150 3.770 -6.850 -99.200 -91.000 TRP6 9 1.020 -0.154 2.648 -6.331 -99.200 -91.000 TYR 18 0.840 2.486 -3.473 9.707 -99.200 -91.000 HIS 19 0.900 -4.851 0.260 8.385 -99.200 -91.000 TYR 20 0.840 -2.445 -4.023 0.499 -99.200 -91.000 TYR 21 0.840 -1.946 3.667 1.028 -99.200 -91.000 TYR 22 0.840 -4.301 -4.171 -6.576 -99.200 -91.000 TRP 31 1.040 5.507 -1.649 1.888 -99.200 -91.000 TRP6 31 1.020 3.795 -3.253 1.987 -99.200 -91.000 PHE 37 1.000 -5.096 5.474 -1.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A17 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2dk1A17 GLY 1 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 2dk1A17 SER 2 H -0.01 0.13 0.14 -0.55 8.46 8.18 2dk1A17 SER 2 HA -0.00 0.24 1.04 -0.75 4.49 5.02 2dk1A17 SER 2 HB2 -0.00 -0.01 -0.04 -0.04 3.95 3.85 2dk1A17 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 2dk1A17 SER 3 H -0.00 0.31 0.22 -0.55 8.46 8.44 2dk1A17 SER 3 HA -0.01 0.11 0.60 -0.75 4.49 4.44 2dk1A17 SER 3 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 2dk1A17 SER 3 HB3 -0.02 0.10 -0.26 -0.04 3.93 3.71 2dk1A17 GLY 4 H -0.01 0.17 0.01 -0.55 8.43 8.05 2dk1A17 GLY 4 HA2 0.00 0.03 0.40 -0.51 4.01 3.94 2dk1A17 GLY 4 HA3 0.00 0.08 0.44 -0.51 4.01 4.02 2dk1A17 SER 5 H 0.01 0.28 0.12 -0.55 8.46 8.32 2dk1A17 SER 5 HA 0.00 0.13 0.99 -0.75 4.49 4.86 2dk1A17 SER 5 HB2 -0.03 -0.13 -0.08 -0.04 3.95 3.68 2dk1A17 SER 5 HB3 -0.00 0.14 -0.03 -0.04 3.93 3.99 2dk1A17 SER 6 H 0.02 0.08 0.13 -0.55 8.46 8.14 2dk1A17 SER 6 HA 0.04 -0.03 0.34 -0.75 4.49 4.09 2dk1A17 SER 6 HB2 0.02 -0.01 0.15 -0.04 3.95 4.08 2dk1A17 SER 6 HB3 0.03 0.05 0.06 -0.04 3.93 4.02 2dk1A17 GLY 7 H 0.08 -0.00 0.14 -0.55 8.43 8.11 2dk1A17 GLY 7 HA2 0.21 -0.08 0.38 -0.51 4.01 4.00 2dk1A17 GLY 7 HA3 0.25 0.19 0.64 -0.51 4.01 4.59 2dk1A17 ARG 8 H 0.21 0.11 0.09 -0.55 8.46 8.32 2dk1A17 ARG 8 HA 0.19 0.32 1.01 -0.75 4.34 5.10 2dk1A17 ARG 8 HB2 -0.12 -0.25 0.22 -0.04 1.90 1.71 2dk1A17 ARG 8 HB3 0.02 0.11 0.07 -0.04 1.80 1.96 2dk1A17 ARG 8 HG2 0.01 -0.13 -0.04 -0.04 1.67 1.48 2dk1A17 ARG 8 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 2dk1A17 ARG 8 HD2 0.06 0.17 -0.15 -0.04 3.22 3.26 2dk1A17 ARG 8 HD3 0.07 -0.09 -0.51 -0.04 3.22 2.65 2dk1A17 TRP 9 H 0.46 0.35 0.14 -0.55 7.97 8.37 2dk1A17 TRP 9 HA -0.03 0.29 0.98 -0.75 4.62 5.11 2dk1A17 TRP 9 HB2 -0.13 -0.06 -0.04 -0.04 3.23 2.96 2dk1A17 TRP 9 HB3 -0.34 0.05 0.09 -0.04 3.23 2.99 2dk1A17 TRP 9 HD1 0.01 -0.11 -0.48 -0.04 7.22 6.60 2dk1A17 TRP 9 HE1 -0.05 -0.04 -0.07 -0.04 10.20 9.99 2dk1A17 TRP 9 HE3 -0.17 0.04 -0.39 -0.04 7.59 7.02 2dk1A17 TRP 9 HZ2 -0.08 -0.02 -0.08 -0.04 7.44 7.21 2dk1A17 TRP 9 HZ3 -0.11 0.01 -0.26 -0.04 7.13 6.73 2dk1A17 TRP 9 HH2 -0.11 -0.01 -0.19 -0.04 7.19 6.83 2dk1A17 VAL 10 H 0.26 0.30 0.24 -0.55 8.24 8.49 2dk1A17 VAL 10 HA 0.44 0.15 0.83 -0.75 4.13 4.80 2dk1A17 VAL 10 HB 0.15 0.10 -0.07 -0.04 2.12 2.25 2dk1A17 VAL 10 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 2dk1A17 VAL 10 HG23 0.26 -0.03 -0.12 -0.04 0.95 1.02 2dk1A17 GLU 11 H 0.43 0.16 0.15 -0.55 8.60 8.79 2dk1A17 GLU 11 HA 0.20 0.26 0.80 -0.75 4.29 4.80 2dk1A17 GLU 11 HB2 0.81 -0.06 0.04 -0.04 2.09 2.84 2dk1A17 GLU 11 HB3 0.32 -0.01 0.14 -0.04 1.99 2.40 2dk1A17 GLU 11 HG2 0.12 0.09 -0.19 -0.04 2.34 2.31 2dk1A17 GLU 11 HG3 0.15 0.05 -0.07 -0.04 2.34 2.43 2dk1A17 GLY 12 H -0.28 0.59 0.28 -0.55 8.43 8.48 2dk1A17 GLY 12 HA2 -0.01 0.17 0.78 -0.51 4.01 4.44 2dk1A17 GLY 12 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 2dk1A17 ILE 13 H 0.35 0.29 0.22 -0.55 8.25 8.56 2dk1A17 ILE 13 HA 0.25 0.27 0.66 -0.75 4.18 4.61 2dk1A17 ILE 13 HB 0.05 -0.02 -0.07 -0.04 1.89 1.81 2dk1A17 ILE 13 HG12 -0.15 -0.02 -0.73 -0.04 1.49 0.56 2dk1A17 ILE 13 HG13 -0.13 -0.00 -0.16 -0.04 1.21 0.88 2dk1A17 ILE 13 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 2dk1A17 ILE 13 HD13 -0.32 0.01 -0.26 -0.04 0.88 0.26 2dk1A17 THR 14 H 0.18 0.09 0.16 -0.55 8.28 8.16 2dk1A17 THR 14 HA -0.06 0.25 0.86 -0.75 4.39 4.68 2dk1A17 THR 14 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 2dk1A17 THR 14 HG23 0.17 0.00 -0.15 -0.04 1.22 1.20 2dk1A17 SER 15 H 0.02 0.10 0.11 -0.55 8.46 8.15 2dk1A17 SER 15 HA 0.02 0.13 0.31 -0.75 4.49 4.19 2dk1A17 SER 15 HB2 0.03 -0.05 0.21 -0.04 3.95 4.10 2dk1A17 SER 15 HB3 0.03 0.02 0.13 -0.04 3.93 4.07 2dk1A17 GLU 16 H 0.06 0.04 0.04 -0.55 8.60 8.20 2dk1A17 GLU 16 HA -0.00 0.07 0.33 -0.75 4.29 3.94 2dk1A17 GLU 16 HB2 0.18 -0.15 0.07 -0.04 2.09 2.15 2dk1A17 GLU 16 HB3 -0.11 0.08 -0.06 -0.04 1.99 1.86 2dk1A17 GLU 16 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 2dk1A17 GLU 16 HG3 0.08 -0.05 0.08 -0.04 2.34 2.41 2dk1A17 GLY 17 H 0.02 -0.27 -0.29 -0.55 8.43 7.34 2dk1A17 GLY 17 HA2 0.01 0.18 0.18 -0.51 4.01 3.87 2dk1A17 GLY 17 HA3 -0.07 0.18 0.71 -0.51 4.01 4.32 2dk1A17 TYR 18 H 0.17 -0.10 0.06 -0.55 8.29 7.87 2dk1A17 TYR 18 HA 0.10 0.23 0.82 -0.75 4.56 4.96 2dk1A17 TYR 18 HB2 -0.10 -0.13 0.09 -0.04 3.06 2.88 2dk1A17 TYR 18 HB3 -0.10 0.13 -0.11 -0.04 2.98 2.85 2dk1A17 TYR 18 HD2 -0.11 -0.06 -0.01 -0.04 7.15 6.92 2dk1A17 TYR 18 HE2 -0.10 0.02 -0.03 -0.04 6.85 6.69 2dk1A17 HIS 19 H 0.36 0.16 0.15 -0.55 8.41 8.54 2dk1A17 HIS 19 HA 0.12 0.36 0.65 -0.75 4.63 5.00 2dk1A17 HIS 19 HB2 0.03 -0.05 0.20 -0.04 3.26 3.40 2dk1A17 HIS 19 HB3 0.03 0.04 0.07 -0.04 3.20 3.30 2dk1A17 HIS 19 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 2dk1A17 HIS 19 HE1 -0.00 0.03 0.01 -0.04 7.75 7.75 2dk1A17 TYR 20 H 0.36 0.17 0.04 -0.55 8.29 8.31 2dk1A17 TYR 20 HA -0.08 0.27 0.91 -0.75 4.56 4.90 2dk1A17 TYR 20 HB2 0.55 0.01 -0.01 -0.04 3.06 3.57 2dk1A17 TYR 20 HB3 0.44 -0.03 -0.15 -0.04 2.98 3.20 2dk1A17 TYR 20 HD2 0.11 0.05 -0.29 -0.04 7.15 6.97 2dk1A17 TYR 20 HE2 0.11 0.02 -0.05 -0.04 6.85 6.89 2dk1A17 TYR 21 H 0.09 0.45 0.28 -0.55 8.29 8.56 2dk1A17 TYR 21 HA -0.22 0.27 1.02 -0.75 4.56 4.87 2dk1A17 TYR 21 HB2 -0.05 0.15 0.15 -0.04 3.06 3.28 2dk1A17 TYR 21 HB3 -0.31 -0.07 -0.01 -0.04 2.98 2.54 2dk1A17 TYR 21 HD2 -0.18 0.19 -0.20 -0.04 7.15 6.92 2dk1A17 TYR 21 HE2 0.20 -0.05 -0.14 -0.04 6.85 6.82 2dk1A17 TYR 22 H 0.11 0.46 0.33 -0.55 8.29 8.64 2dk1A17 TYR 22 HA 0.07 0.19 0.95 -0.75 4.56 5.02 2dk1A17 TYR 22 HB2 0.16 0.01 0.03 -0.04 3.06 3.22 2dk1A17 TYR 22 HB3 -0.05 0.04 0.12 -0.04 2.98 3.04 2dk1A17 TYR 22 HD2 -0.00 -0.03 -0.12 -0.04 7.15 6.96 2dk1A17 TYR 22 HE2 -0.06 -0.03 -0.13 -0.04 6.85 6.59 2dk1A17 ASP 23 H -1.52 0.52 0.25 -0.55 8.40 7.11 2dk1A17 ASP 23 HA -1.24 0.35 1.20 -0.75 4.63 4.19 2dk1A17 ASP 23 HB2 -2.11 0.11 -0.04 -0.04 2.71 0.62 2dk1A17 ASP 23 HB3 -0.95 0.12 0.17 -0.04 2.70 1.99 2dk1A17 LEU 24 H -0.52 0.36 0.17 -0.55 8.37 7.84 2dk1A17 LEU 24 HA -0.07 0.21 0.64 -0.75 4.35 4.37 2dk1A17 LEU 24 HB2 0.01 0.06 -0.06 -0.04 1.64 1.62 2dk1A17 LEU 24 HB3 0.22 0.03 -0.04 -0.04 1.64 1.82 2dk1A17 LEU 24 HG -0.14 -0.04 0.04 -0.04 1.64 1.46 2dk1A17 LEU 24 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2dk1A17 LEU 24 HD23 0.06 0.00 -0.35 -0.04 0.89 0.56 2dk1A17 ILE 25 H -0.36 0.07 0.09 -0.55 8.25 7.50 2dk1A17 ILE 25 HA -0.11 0.08 0.35 -0.75 4.18 3.75 2dk1A17 ILE 25 HB -0.29 -0.16 0.14 -0.04 1.89 1.55 2dk1A17 ILE 25 HG12 -0.08 0.03 0.08 -0.04 1.49 1.48 2dk1A17 ILE 25 HG13 -0.13 0.04 0.13 -0.04 1.21 1.21 2dk1A17 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2dk1A17 ILE 25 HD13 -0.38 -0.05 0.22 -0.04 0.88 0.63 2dk1A17 SER 26 H -0.26 -0.23 -0.15 -0.55 8.46 7.28 2dk1A17 SER 26 HA -0.08 0.31 1.00 -0.75 4.49 4.96 2dk1A17 SER 26 HB2 -0.12 -0.10 -0.03 -0.04 3.95 3.66 2dk1A17 SER 26 HB3 -0.10 0.02 -0.13 -0.04 3.93 3.68 2dk1A17 GLY 27 H -0.31 -0.35 0.01 -0.55 8.43 7.23 2dk1A17 GLY 27 HA2 -0.20 0.33 0.41 -0.51 4.01 4.03 2dk1A17 GLY 27 HA3 -0.03 0.19 0.92 -0.51 4.01 4.57 2dk1A17 ALA 28 H -0.48 -0.18 0.20 -0.55 8.40 7.39 2dk1A17 ALA 28 HA -0.15 0.23 0.73 -0.75 4.34 4.39 2dk1A17 ALA 28 HB3 -0.25 -0.00 0.09 -0.04 1.41 1.20 2dk1A17 SER 29 H -0.10 0.27 0.22 -0.55 8.46 8.31 2dk1A17 SER 29 HA 0.00 0.19 0.80 -0.75 4.49 4.73 2dk1A17 SER 29 HB2 -0.01 0.06 -0.22 -0.04 3.95 3.74 2dk1A17 SER 29 HB3 -0.18 -0.04 -0.01 -0.04 3.93 3.67 2dk1A17 GLN 30 H 0.08 0.64 0.29 -0.55 8.47 8.93 2dk1A17 GLN 30 HA -0.40 0.03 0.56 -0.75 4.36 3.80 2dk1A17 GLN 30 HB2 0.04 0.08 0.02 -0.04 2.15 2.25 2dk1A17 GLN 30 HB3 0.24 0.00 -0.19 -0.04 2.02 2.04 2dk1A17 GLN 30 HG2 -0.02 0.44 -0.44 -0.04 2.40 2.34 2dk1A17 GLN 30 HG3 -0.01 -0.32 0.05 -0.04 2.39 2.06 2dk1A17 GLN 30 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.85 2dk1A17 GLN 30 HE22 0.02 0.05 -0.01 -0.04 7.69 7.70 2dk1A17 TRP 31 H -0.21 0.06 0.16 -0.55 7.97 7.44 2dk1A17 TRP 31 HA 0.04 0.08 0.68 -0.75 4.62 4.67 2dk1A17 TRP 31 HB2 0.01 -0.06 0.15 -0.04 3.23 3.30 2dk1A17 TRP 31 HB3 -0.01 0.05 0.05 -0.04 3.23 3.28 2dk1A17 TRP 31 HD1 -0.01 0.01 0.05 -0.04 7.22 7.23 2dk1A17 TRP 31 HE1 -0.03 0.03 -0.00 -0.04 10.20 10.15 2dk1A17 TRP 31 HE3 0.07 0.06 -0.04 -0.04 7.59 7.63 2dk1A17 TRP 31 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.34 2dk1A17 TRP 31 HZ3 -0.01 -0.01 -0.10 -0.04 7.13 6.97 2dk1A17 TRP 31 HH2 -0.12 -0.02 -0.04 -0.04 7.19 6.97 2dk1A17 GLU 32 H 0.20 -0.05 0.07 -0.55 8.60 8.27 2dk1A17 GLU 32 HA 0.17 0.08 0.31 -0.75 4.29 4.09 2dk1A17 GLU 32 HB2 0.04 -0.05 0.01 -0.04 2.09 2.04 2dk1A17 GLU 32 HB3 0.01 0.08 -0.00 -0.04 1.99 2.03 2dk1A17 GLU 32 HG2 0.07 0.04 0.05 -0.04 2.34 2.46 2dk1A17 GLU 32 HG3 0.12 -0.06 0.06 -0.04 2.34 2.42 2dk1A17 LYS 33 H 0.02 0.10 0.10 -0.55 8.42 8.08 2dk1A17 LYS 33 HA -0.45 0.25 0.73 -0.75 4.32 4.10 2dk1A17 LYS 33 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 2dk1A17 LYS 33 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 2dk1A17 LYS 33 HG2 -0.37 0.07 -0.07 -0.04 1.46 1.06 2dk1A17 LYS 33 HG3 -0.61 0.01 -0.06 -0.04 1.46 0.76 2dk1A17 LYS 33 HD2 -0.04 0.01 -0.13 -0.04 1.69 1.49 2dk1A17 LYS 33 HD3 0.06 -0.01 -0.26 -0.04 1.68 1.43 2dk1A17 LYS 33 HE2 0.12 -0.02 -0.04 -0.04 2.99 3.01 2dk1A17 LYS 33 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 2dk1A17 PRO 34 HA -0.37 0.04 0.46 -0.51 4.44 4.06 2dk1A17 PRO 34 HB2 -0.92 0.06 -0.14 -0.04 2.28 1.23 2dk1A17 PRO 34 HB3 -1.03 0.02 -0.04 -0.04 2.02 0.92 2dk1A17 PRO 34 HG2 -2.50 -0.03 -0.03 -0.04 2.03 -0.57 2dk1A17 PRO 34 HG3 -3.81 0.07 -0.07 -0.04 2.03 -1.81 2dk1A17 PRO 34 HD2 -1.02 0.02 0.13 -0.04 3.68 2.77 2dk1A17 PRO 34 HD3 -0.84 0.42 0.19 -0.04 3.65 3.38 2dk1A17 GLU 35 H -0.17 0.10 0.12 -0.55 8.60 8.11 2dk1A17 GLU 35 HA -0.10 0.03 0.31 -0.75 4.29 3.78 2dk1A17 GLU 35 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 2dk1A17 GLU 35 HB3 -0.06 -0.00 0.14 -0.04 1.99 2.03 2dk1A17 GLU 35 HG2 -0.06 -0.07 0.12 -0.04 2.34 2.29 2dk1A17 GLU 35 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2dk1A17 GLY 36 H -0.07 0.15 0.13 -0.55 8.43 8.09 2dk1A17 GLY 36 HA2 -0.02 -0.11 0.33 -0.51 4.01 3.71 2dk1A17 GLY 36 HA3 -0.01 0.33 0.71 -0.51 4.01 4.53 2dk1A17 PHE 37 H -0.07 0.36 -0.01 -0.55 8.34 8.07 2dk1A17 PHE 37 HA -0.10 0.04 0.28 -0.75 4.62 4.08 2dk1A17 PHE 37 HB2 -0.49 0.08 0.08 -0.04 3.15 2.78 2dk1A17 PHE 37 HB3 -0.37 -0.05 -0.08 -0.04 3.06 2.52 2dk1A17 PHE 37 HD2 -0.28 -0.01 -0.09 -0.04 7.28 6.86 2dk1A17 PHE 37 HE2 0.04 0.11 -0.36 -0.04 7.38 7.13 2dk1A17 PHE 37 HZ 0.16 -0.12 -0.11 -0.04 7.32 7.22 2dk1A17 GLN 38 H -0.85 0.14 0.00 -0.55 8.47 7.22 2dk1A17 GLN 38 HA -0.19 0.05 0.60 -0.75 4.36 4.08 2dk1A17 GLN 38 HB2 -0.15 0.04 -0.06 -0.04 2.15 1.93 2dk1A17 GLN 38 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.89 2dk1A17 GLN 38 HG2 -0.08 0.15 0.15 -0.04 2.40 2.58 2dk1A17 GLN 38 HG3 -0.07 0.02 -0.04 -0.04 2.39 2.26 2dk1A17 GLN 38 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.89 2dk1A17 GLN 38 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 2dk1A17 GLY 39 H -0.19 0.10 0.03 -0.55 8.43 7.82 2dk1A17 GLY 39 HA2 -0.20 0.19 0.80 -0.51 4.01 4.28 2dk1A17 GLY 39 HA3 -0.06 0.02 0.31 -0.51 4.01 3.77 2dk1A17 ASP 40 H -0.00 0.21 0.16 -0.55 8.40 8.22 2dk1A17 ASP 40 HA -0.01 0.08 0.31 -0.75 4.63 4.25 2dk1A17 ASP 40 HB2 0.02 0.26 -0.14 -0.04 2.71 2.80 2dk1A17 ASP 40 HB3 0.04 -0.02 -0.16 -0.04 2.70 2.52 2dk1A17 LEU 41 H 0.00 0.14 -0.07 -0.55 8.37 7.89 2dk1A17 LEU 41 HA 0.02 0.12 0.51 -0.75 4.35 4.24 2dk1A17 LEU 41 HB2 0.01 0.15 0.00 -0.04 1.64 1.76 2dk1A17 LEU 41 HB3 -0.00 -0.07 -0.05 -0.04 1.64 1.48 2dk1A17 LEU 41 HG 0.01 0.03 -0.26 -0.04 1.64 1.38 2dk1A17 LEU 41 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2dk1A17 LEU 41 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2dk1A17 LYS 42 H -0.00 0.22 0.12 -0.55 8.42 8.20 2dk1A17 LYS 42 HA 0.00 0.19 0.97 -0.75 4.32 4.72 2dk1A17 LYS 42 HB2 -0.00 -0.07 -0.03 -0.04 1.87 1.73 2dk1A17 LYS 42 HB3 -0.00 0.07 -0.08 -0.04 1.79 1.74 2dk1A17 LYS 42 HG2 0.00 0.07 0.04 -0.04 1.46 1.53 2dk1A17 LYS 42 HG3 0.00 0.08 0.08 -0.04 1.46 1.58 2dk1A17 LYS 42 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2dk1A17 LYS 42 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 2dk1A17 LYS 42 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2dk1A17 LYS 42 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2dk1A17 LYS 43 H 0.00 0.15 0.11 -0.55 8.42 8.13 2dk1A17 LYS 43 HA -0.00 0.11 0.64 -0.75 4.32 4.31 2dk1A17 LYS 43 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 2dk1A17 LYS 43 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 2dk1A17 LYS 43 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2dk1A17 LYS 43 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2dk1A17 LYS 43 HD2 0.00 0.02 -0.14 -0.04 1.69 1.52 2dk1A17 LYS 43 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2dk1A17 LYS 43 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2dk1A17 LYS 43 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2dk1A17 THR 44 H -0.00 0.10 0.12 -0.55 8.28 7.95 2dk1A17 THR 44 HA -0.00 0.00 0.41 -0.75 4.39 4.04 2dk1A17 THR 44 HB -0.00 0.04 -0.19 -0.04 4.32 4.12 2dk1A17 THR 44 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2dk1A17 SER 45 H -0.01 0.05 0.04 -0.55 8.46 8.00 2dk1A17 SER 45 HA -0.00 0.15 0.52 -0.75 4.49 4.40 2dk1A17 SER 45 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.96 2dk1A17 SER 45 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.82 2dk1A17 GLY 46 H -0.00 0.13 0.01 -0.55 8.43 8.02 2dk1A17 GLY 46 HA2 -0.00 0.15 0.48 -0.51 4.01 4.13 2dk1A17 GLY 46 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 2dk1A17 PRO 47 HA -0.00 0.05 0.56 -0.51 4.44 4.53 2dk1A17 PRO 47 HB2 -0.00 0.06 0.15 -0.04 2.28 2.45 2dk1A17 PRO 47 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2dk1A17 PRO 47 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 2dk1A17 PRO 47 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2dk1A17 PRO 47 HD2 -0.00 0.15 0.08 -0.04 3.68 3.87 2dk1A17 PRO 47 HD3 -0.00 0.09 0.01 -0.04 3.65 3.71 2dk1A17 SER 48 H -0.00 0.18 0.25 -0.55 8.46 8.34 2dk1A17 SER 48 HA -0.00 0.14 0.56 -0.75 4.49 4.43 2dk1A17 SER 48 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.71 2dk1A17 SER 48 HB3 -0.00 -0.10 -0.13 -0.04 3.93 3.66 2dk1A17 SER 49 H -0.00 0.17 0.14 -0.55 8.46 8.22 2dk1A17 SER 49 HA -0.00 -0.02 0.44 -0.75 4.49 4.16 2dk1A17 SER 49 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 2dk1A17 SER 49 HB3 -0.00 0.25 0.11 -0.04 3.93 4.24 2dk1A17 GLY 50 H -0.00 0.10 0.03 -0.55 8.43 8.01 2dk1A17 GLY 50 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 2dk1A17 GLY 50 HA3 -0.00 0.16 0.29 -0.51 4.01 3.95