============================================================================= 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 -2.175 3.864 -6.878 -99.200 -91.000 TRP6 9 1.020 -0.161 2.760 -6.389 -99.200 -91.000 TYR 18 0.840 2.686 -3.626 9.495 -99.200 -91.000 HIS 19 0.900 -4.552 0.345 8.398 -99.200 -91.000 TYR 20 0.840 -2.467 -4.167 0.491 -99.200 -91.000 TYR 21 0.840 -2.052 3.570 1.029 -99.200 -91.000 TYR 22 0.840 -4.348 -4.226 -6.600 -99.200 -91.000 TRP 31 1.040 5.788 -1.591 1.786 -99.200 -91.000 TRP6 31 1.020 4.207 -3.296 2.110 -99.200 -91.000 PHE 37 1.000 -5.384 5.587 -1.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A18 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2dk1A18 GLY 1 HA3 -0.00 -0.08 0.12 -0.51 4.01 3.54 2dk1A18 SER 2 H -0.00 0.18 0.03 -0.55 8.46 8.12 2dk1A18 SER 2 HA -0.01 -0.01 0.58 -0.75 4.49 4.29 2dk1A18 SER 2 HB2 -0.01 0.02 -0.30 -0.04 3.95 3.62 2dk1A18 SER 2 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2dk1A18 SER 3 H -0.02 0.05 0.11 -0.55 8.46 8.06 2dk1A18 SER 3 HA -0.01 -0.02 0.38 -0.75 4.49 4.10 2dk1A18 SER 3 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.99 2dk1A18 SER 3 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.86 2dk1A18 GLY 4 H -0.00 -0.01 0.17 -0.55 8.43 8.04 2dk1A18 GLY 4 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 2dk1A18 GLY 4 HA3 -0.00 0.06 0.44 -0.51 4.01 4.00 2dk1A18 SER 5 H 0.01 0.02 -0.00 -0.55 8.46 7.94 2dk1A18 SER 5 HA 0.03 0.15 0.39 -0.75 4.49 4.30 2dk1A18 SER 5 HB2 0.01 -0.11 -0.27 -0.04 3.95 3.53 2dk1A18 SER 5 HB3 0.02 -0.04 0.11 -0.04 3.93 3.97 2dk1A18 SER 6 H 0.05 0.17 0.18 -0.55 8.46 8.31 2dk1A18 SER 6 HA 0.04 0.23 0.97 -0.75 4.49 4.97 2dk1A18 SER 6 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.80 2dk1A18 SER 6 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 2dk1A18 GLY 7 H 0.10 0.17 0.22 -0.55 8.43 8.37 2dk1A18 GLY 7 HA2 0.21 0.14 0.91 -0.51 4.01 4.76 2dk1A18 GLY 7 HA3 0.28 0.07 0.25 -0.51 4.01 4.11 2dk1A18 ARG 8 H 0.16 0.11 0.11 -0.55 8.46 8.29 2dk1A18 ARG 8 HA 0.18 0.35 1.09 -0.75 4.34 5.21 2dk1A18 ARG 8 HB2 -0.11 -0.26 0.21 -0.04 1.90 1.70 2dk1A18 ARG 8 HB3 0.02 0.13 0.06 -0.04 1.80 1.96 2dk1A18 ARG 8 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.54 2dk1A18 ARG 8 HG3 -0.03 0.02 -0.03 -0.04 1.67 1.59 2dk1A18 ARG 8 HD2 0.05 0.11 -0.18 -0.04 3.22 3.16 2dk1A18 ARG 8 HD3 0.07 -0.06 -0.87 -0.04 3.22 2.32 2dk1A18 TRP 9 H 0.46 0.43 0.17 -0.55 7.97 8.48 2dk1A18 TRP 9 HA 0.02 0.29 1.03 -0.75 4.62 5.21 2dk1A18 TRP 9 HB2 0.06 0.01 -0.08 -0.04 3.23 3.18 2dk1A18 TRP 9 HB3 -0.14 0.01 0.05 -0.04 3.23 3.11 2dk1A18 TRP 9 HD1 0.03 -0.08 -0.55 -0.04 7.22 6.58 2dk1A18 TRP 9 HE1 -0.04 -0.04 -0.07 -0.04 10.20 10.00 2dk1A18 TRP 9 HE3 -0.11 0.06 -0.40 -0.04 7.59 7.09 2dk1A18 TRP 9 HZ2 -0.07 -0.02 -0.08 -0.04 7.44 7.23 2dk1A18 TRP 9 HZ3 -0.10 0.01 -0.26 -0.04 7.13 6.74 2dk1A18 TRP 9 HH2 -0.09 -0.02 -0.18 -0.04 7.19 6.86 2dk1A18 VAL 10 H 0.35 0.33 0.27 -0.55 8.24 8.64 2dk1A18 VAL 10 HA 0.46 0.17 0.79 -0.75 4.13 4.80 2dk1A18 VAL 10 HB 0.15 0.08 -0.05 -0.04 2.12 2.26 2dk1A18 VAL 10 HG13 0.16 0.02 -0.08 -0.04 0.97 1.04 2dk1A18 VAL 10 HG23 0.27 -0.03 -0.11 -0.04 0.95 1.04 2dk1A18 GLU 11 H 0.47 0.17 0.14 -0.55 8.60 8.83 2dk1A18 GLU 11 HA 0.16 0.24 0.79 -0.75 4.29 4.73 2dk1A18 GLU 11 HB2 0.86 -0.06 0.02 -0.04 2.09 2.87 2dk1A18 GLU 11 HB3 0.33 -0.01 0.12 -0.04 1.99 2.38 2dk1A18 GLU 11 HG2 0.08 0.07 -0.15 -0.04 2.34 2.31 2dk1A18 GLU 11 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.26 2dk1A18 GLY 12 H -0.28 0.59 0.27 -0.55 8.43 8.46 2dk1A18 GLY 12 HA2 -0.02 0.16 0.74 -0.51 4.01 4.39 2dk1A18 GLY 12 HA3 -0.06 -0.02 0.37 -0.51 4.01 3.80 2dk1A18 ILE 13 H 0.35 0.30 0.22 -0.55 8.25 8.57 2dk1A18 ILE 13 HA 0.28 0.27 0.68 -0.75 4.18 4.65 2dk1A18 ILE 13 HB 0.07 -0.02 -0.07 -0.04 1.89 1.84 2dk1A18 ILE 13 HG12 -0.12 -0.01 -0.70 -0.04 1.49 0.63 2dk1A18 ILE 13 HG13 -0.08 -0.01 -0.15 -0.04 1.21 0.93 2dk1A18 ILE 13 HG23 0.11 -0.03 -0.11 -0.04 0.93 0.86 2dk1A18 ILE 13 HD13 -0.19 0.01 -0.26 -0.04 0.88 0.40 2dk1A18 THR 14 H 0.22 0.07 0.18 -0.55 8.28 8.20 2dk1A18 THR 14 HA -0.10 0.26 0.83 -0.75 4.39 4.63 2dk1A18 THR 14 HB -0.00 -0.05 0.17 -0.04 4.32 4.40 2dk1A18 THR 14 HG23 0.21 0.01 -0.12 -0.04 1.22 1.28 2dk1A18 SER 15 H -0.01 0.11 0.12 -0.55 8.46 8.12 2dk1A18 SER 15 HA 0.01 0.14 0.33 -0.75 4.49 4.22 2dk1A18 SER 15 HB2 -0.02 -0.03 0.20 -0.04 3.95 4.06 2dk1A18 SER 15 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 2dk1A18 GLU 16 H 0.01 0.03 0.03 -0.55 8.60 8.12 2dk1A18 GLU 16 HA 0.06 0.09 0.34 -0.75 4.29 4.03 2dk1A18 GLU 16 HB2 0.05 -0.11 0.10 -0.04 2.09 2.09 2dk1A18 GLU 16 HB3 0.34 0.06 -0.09 -0.04 1.99 2.26 2dk1A18 GLU 16 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 2dk1A18 GLU 16 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2dk1A18 GLY 17 H 0.30 -0.27 -0.25 -0.55 8.43 7.67 2dk1A18 GLY 17 HA2 0.13 0.17 0.16 -0.51 4.01 3.96 2dk1A18 GLY 17 HA3 0.10 0.19 0.72 -0.51 4.01 4.51 2dk1A18 TYR 18 H 0.38 -0.11 0.09 -0.55 8.29 8.10 2dk1A18 TYR 18 HA 0.11 0.24 0.84 -0.75 4.56 5.00 2dk1A18 TYR 18 HB2 0.00 -0.13 0.10 -0.04 3.06 2.99 2dk1A18 TYR 18 HB3 -0.01 0.12 -0.11 -0.04 2.98 2.95 2dk1A18 TYR 18 HD2 -0.11 -0.15 -0.10 -0.04 7.15 6.75 2dk1A18 TYR 18 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 2dk1A18 HIS 19 H 0.25 0.16 0.15 -0.55 8.41 8.42 2dk1A18 HIS 19 HA 0.09 0.37 0.65 -0.75 4.63 4.98 2dk1A18 HIS 19 HB2 -0.02 -0.06 0.22 -0.04 3.26 3.36 2dk1A18 HIS 19 HB3 -0.03 0.04 0.08 -0.04 3.20 3.25 2dk1A18 HIS 19 HD2 0.05 -0.02 0.03 -0.04 6.97 6.99 2dk1A18 HIS 19 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 2dk1A18 TYR 20 H 0.36 0.19 0.05 -0.55 8.29 8.34 2dk1A18 TYR 20 HA -0.07 0.27 0.91 -0.75 4.56 4.91 2dk1A18 TYR 20 HB2 0.28 0.01 -0.03 -0.04 3.06 3.29 2dk1A18 TYR 20 HB3 0.38 -0.04 -0.14 -0.04 2.98 3.14 2dk1A18 TYR 20 HD2 0.07 0.03 -0.29 -0.04 7.15 6.91 2dk1A18 TYR 20 HE2 0.09 0.02 -0.05 -0.04 6.85 6.88 2dk1A18 TYR 21 H 0.06 0.47 0.28 -0.55 8.29 8.54 2dk1A18 TYR 21 HA -0.19 0.32 1.04 -0.75 4.56 4.97 2dk1A18 TYR 21 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 2dk1A18 TYR 21 HB3 -0.16 -0.06 -0.03 -0.04 2.98 2.69 2dk1A18 TYR 21 HD2 -0.23 0.21 -0.19 -0.04 7.15 6.91 2dk1A18 TYR 21 HE2 0.10 -0.06 -0.14 -0.04 6.85 6.71 2dk1A18 TYR 22 H 0.13 0.51 0.34 -0.55 8.29 8.72 2dk1A18 TYR 22 HA 0.07 0.20 0.99 -0.75 4.56 5.06 2dk1A18 TYR 22 HB2 0.17 -0.01 0.02 -0.04 3.06 3.20 2dk1A18 TYR 22 HB3 -0.05 0.05 0.11 -0.04 2.98 3.04 2dk1A18 TYR 22 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.92 2dk1A18 TYR 22 HE2 -0.05 -0.04 -0.14 -0.04 6.85 6.57 2dk1A18 ASP 23 H -1.32 0.57 0.29 -0.55 8.40 7.39 2dk1A18 ASP 23 HA -1.09 0.38 1.21 -0.75 4.63 4.37 2dk1A18 ASP 23 HB2 -1.01 0.08 0.15 -0.04 2.71 1.90 2dk1A18 ASP 23 HB3 -0.85 -0.31 0.10 -0.04 2.70 1.60 2dk1A18 LEU 24 H -0.45 0.37 0.17 -0.55 8.37 7.91 2dk1A18 LEU 24 HA -0.03 0.20 0.62 -0.75 4.35 4.39 2dk1A18 LEU 24 HB2 0.02 0.06 -0.06 -0.04 1.64 1.62 2dk1A18 LEU 24 HB3 0.24 0.03 -0.04 -0.04 1.64 1.82 2dk1A18 LEU 24 HG -0.11 -0.04 0.04 -0.04 1.64 1.48 2dk1A18 LEU 24 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2dk1A18 LEU 24 HD23 0.09 -0.00 -0.33 -0.04 0.89 0.61 2dk1A18 ILE 25 H -0.34 0.07 0.08 -0.55 8.25 7.51 2dk1A18 ILE 25 HA -0.11 0.09 0.35 -0.75 4.18 3.76 2dk1A18 ILE 25 HB -0.28 -0.17 0.14 -0.04 1.89 1.54 2dk1A18 ILE 25 HG12 -0.09 0.07 0.09 -0.04 1.49 1.52 2dk1A18 ILE 25 HG13 -0.13 0.04 0.13 -0.04 1.21 1.21 2dk1A18 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2dk1A18 ILE 25 HD13 -0.38 -0.04 0.22 -0.04 0.88 0.64 2dk1A18 SER 26 H -0.26 -0.22 -0.15 -0.55 8.46 7.29 2dk1A18 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.95 2dk1A18 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.66 2dk1A18 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.68 2dk1A18 GLY 27 H -0.32 -0.31 -0.01 -0.55 8.43 7.24 2dk1A18 GLY 27 HA2 -0.27 0.35 0.41 -0.51 4.01 3.99 2dk1A18 GLY 27 HA3 -0.04 0.19 0.92 -0.51 4.01 4.57 2dk1A18 ALA 28 H -0.53 -0.08 0.23 -0.55 8.40 7.47 2dk1A18 ALA 28 HA -0.15 0.25 0.83 -0.75 4.34 4.51 2dk1A18 ALA 28 HB3 -0.28 0.00 0.07 -0.04 1.41 1.16 2dk1A18 SER 29 H -0.09 0.26 0.21 -0.55 8.46 8.29 2dk1A18 SER 29 HA 0.03 0.24 0.87 -0.75 4.49 4.87 2dk1A18 SER 29 HB2 -0.07 0.03 0.05 -0.04 3.95 3.91 2dk1A18 SER 29 HB3 -0.01 0.05 -0.21 -0.04 3.93 3.71 2dk1A18 GLN 30 H 0.10 0.65 0.28 -0.55 8.47 8.95 2dk1A18 GLN 30 HA -0.33 0.05 0.64 -0.75 4.36 3.96 2dk1A18 GLN 30 HB2 0.06 0.05 -0.01 -0.04 2.15 2.21 2dk1A18 GLN 30 HB3 0.29 -0.00 -0.18 -0.04 2.02 2.09 2dk1A18 GLN 30 HG2 -0.01 0.45 -0.50 -0.04 2.40 2.31 2dk1A18 GLN 30 HG3 0.02 -0.30 -0.05 -0.04 2.39 2.03 2dk1A18 GLN 30 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.79 2dk1A18 GLN 30 HE22 0.04 0.03 -0.05 -0.04 7.69 7.66 2dk1A18 TRP 31 H -0.16 0.07 0.15 -0.55 7.97 7.48 2dk1A18 TRP 31 HA 0.10 0.08 0.62 -0.75 4.62 4.67 2dk1A18 TRP 31 HB2 0.06 -0.08 0.17 -0.04 3.23 3.34 2dk1A18 TRP 31 HB3 0.07 0.04 0.04 -0.04 3.23 3.34 2dk1A18 TRP 31 HD1 0.03 0.01 0.05 -0.04 7.22 7.27 2dk1A18 TRP 31 HE1 0.00 0.03 -0.00 -0.04 10.20 10.18 2dk1A18 TRP 31 HE3 0.10 0.06 -0.06 -0.04 7.59 7.66 2dk1A18 TRP 31 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.34 2dk1A18 TRP 31 HZ3 0.00 -0.02 -0.10 -0.04 7.13 6.97 2dk1A18 TRP 31 HH2 -0.11 -0.02 -0.04 -0.04 7.19 6.98 2dk1A18 GLU 32 H 0.25 -0.04 0.07 -0.55 8.60 8.33 2dk1A18 GLU 32 HA 0.17 0.04 0.31 -0.75 4.29 4.05 2dk1A18 GLU 32 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.03 2dk1A18 GLU 32 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 2dk1A18 GLU 32 HG2 0.07 0.03 0.06 -0.04 2.34 2.46 2dk1A18 GLU 32 HG3 0.14 -0.06 0.08 -0.04 2.34 2.46 2dk1A18 LYS 33 H 0.02 0.05 0.13 -0.55 8.42 8.06 2dk1A18 LYS 33 HA -0.65 0.24 0.65 -0.75 4.32 3.81 2dk1A18 LYS 33 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 2dk1A18 LYS 33 HB3 -0.12 -0.05 0.05 -0.04 1.79 1.63 2dk1A18 LYS 33 HG2 -0.42 0.14 -0.04 -0.04 1.46 1.10 2dk1A18 LYS 33 HG3 -0.97 0.03 0.00 -0.04 1.46 0.48 2dk1A18 LYS 33 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dk1A18 LYS 33 HD3 0.14 -0.10 -0.02 -0.04 1.68 1.66 2dk1A18 LYS 33 HE2 0.22 -0.00 -0.01 -0.04 2.99 3.15 2dk1A18 LYS 33 HE3 0.16 0.04 -0.00 -0.04 2.99 3.14 2dk1A18 PRO 34 HA -0.57 0.06 0.42 -0.51 4.44 3.84 2dk1A18 PRO 34 HB2 -1.19 0.11 -0.14 -0.04 2.28 1.02 2dk1A18 PRO 34 HB3 -2.13 0.01 -0.04 -0.04 2.02 -0.18 2dk1A18 PRO 34 HG2 -1.06 0.03 -0.08 -0.04 2.03 0.88 2dk1A18 PRO 34 HG3 -1.81 0.07 -0.07 -0.04 2.03 0.18 2dk1A18 PRO 34 HD2 -1.32 0.01 0.11 -0.04 3.68 2.45 2dk1A18 PRO 34 HD3 -1.09 0.32 0.19 -0.04 3.65 3.03 2dk1A18 GLU 35 H -0.27 0.09 0.07 -0.55 8.60 7.94 2dk1A18 GLU 35 HA -0.11 0.03 0.34 -0.75 4.29 3.80 2dk1A18 GLU 35 HB2 -0.05 0.00 0.01 -0.04 2.09 2.02 2dk1A18 GLU 35 HB3 -0.08 0.02 0.09 -0.04 1.99 1.98 2dk1A18 GLU 35 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.19 2dk1A18 GLU 35 HG3 -0.04 0.04 -0.18 -0.04 2.34 2.12 2dk1A18 GLY 36 H -0.05 0.09 0.13 -0.55 8.43 8.06 2dk1A18 GLY 36 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.75 2dk1A18 GLY 36 HA3 -0.02 0.00 0.31 -0.51 4.01 3.80 2dk1A18 PHE 37 H 0.03 0.10 -0.27 -0.55 8.34 7.65 2dk1A18 PHE 37 HA -0.14 0.10 0.28 -0.75 4.62 4.10 2dk1A18 PHE 37 HB2 -0.41 0.14 -0.04 -0.04 3.15 2.79 2dk1A18 PHE 37 HB3 -0.24 -0.17 0.05 -0.04 3.06 2.66 2dk1A18 PHE 37 HD2 -0.17 -0.01 -0.11 -0.04 7.28 6.95 2dk1A18 PHE 37 HE2 0.15 0.05 -0.43 -0.04 7.38 7.10 2dk1A18 PHE 37 HZ 0.19 -0.17 -0.12 -0.04 7.32 7.19 2dk1A18 GLN 38 H -0.13 -0.05 -0.09 -0.55 8.47 7.66 2dk1A18 GLN 38 HA -0.23 -0.13 0.30 -0.75 4.36 3.55 2dk1A18 GLN 38 HB2 -0.13 0.28 -0.17 -0.04 2.15 2.09 2dk1A18 GLN 38 HB3 -0.13 0.02 -0.02 -0.04 2.02 1.85 2dk1A18 GLN 38 HG2 -0.07 -0.02 -0.06 -0.04 2.40 2.21 2dk1A18 GLN 38 HG3 -0.07 -0.18 -0.23 -0.04 2.39 1.87 2dk1A18 GLN 38 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.79 2dk1A18 GLN 38 HE22 -0.03 -0.00 -0.11 -0.04 7.69 7.51 2dk1A18 GLY 39 H -0.43 -0.05 0.00 -0.55 8.43 7.41 2dk1A18 GLY 39 HA2 -0.48 0.31 0.87 -0.51 4.01 4.19 2dk1A18 GLY 39 HA3 -0.47 -0.05 0.29 -0.51 4.01 3.27 2dk1A18 ASP 40 H -0.08 0.10 0.05 -0.55 8.40 7.92 2dk1A18 ASP 40 HA -0.05 0.15 0.59 -0.75 4.63 4.56 2dk1A18 ASP 40 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 2dk1A18 ASP 40 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 2dk1A18 LEU 41 H -0.03 0.20 0.05 -0.55 8.37 8.04 2dk1A18 LEU 41 HA 0.00 0.14 0.63 -0.75 4.35 4.37 2dk1A18 LEU 41 HB2 0.00 0.09 -0.03 -0.04 1.64 1.67 2dk1A18 LEU 41 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.51 2dk1A18 LEU 41 HG -0.00 0.05 -0.24 -0.04 1.64 1.41 2dk1A18 LEU 41 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2dk1A18 LEU 41 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2dk1A18 LYS 42 H -0.02 0.21 0.22 -0.55 8.42 8.27 2dk1A18 LYS 42 HA -0.01 0.17 0.73 -0.75 4.32 4.46 2dk1A18 LYS 42 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 2dk1A18 LYS 42 HB3 -0.01 0.04 -0.13 -0.04 1.79 1.65 2dk1A18 LYS 42 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2dk1A18 LYS 42 HG3 -0.02 -0.14 -0.02 -0.04 1.46 1.24 2dk1A18 LYS 42 HD2 -0.02 -0.07 -0.22 -0.04 1.69 1.35 2dk1A18 LYS 42 HD3 -0.01 0.16 -0.16 -0.04 1.68 1.63 2dk1A18 LYS 42 HE2 -0.01 0.28 0.06 -0.04 2.99 3.28 2dk1A18 LYS 42 HE3 -0.01 -0.10 -0.00 -0.04 2.99 2.84 2dk1A18 LYS 43 H -0.01 0.28 0.24 -0.55 8.42 8.37 2dk1A18 LYS 43 HA -0.02 0.13 0.84 -0.75 4.32 4.52 2dk1A18 LYS 43 HB2 -0.01 -0.04 -0.14 -0.04 1.87 1.64 2dk1A18 LYS 43 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 2dk1A18 LYS 43 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.41 2dk1A18 LYS 43 HG3 -0.02 0.06 0.17 -0.04 1.46 1.62 2dk1A18 LYS 43 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2dk1A18 LYS 43 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2dk1A18 LYS 43 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.90 2dk1A18 LYS 43 HE3 -0.02 0.06 0.05 -0.04 2.99 3.03 2dk1A18 THR 44 H -0.01 0.06 0.09 -0.55 8.28 7.86 2dk1A18 THR 44 HA -0.01 -0.03 0.34 -0.75 4.39 3.94 2dk1A18 THR 44 HB -0.01 0.11 -0.45 -0.04 4.32 3.94 2dk1A18 THR 44 HG23 -0.01 -0.04 -0.03 -0.04 1.22 1.11 2dk1A18 SER 45 H -0.01 0.04 0.09 -0.55 8.46 8.04 2dk1A18 SER 45 HA -0.01 -0.05 0.42 -0.75 4.49 4.10 2dk1A18 SER 45 HB2 -0.01 0.23 -0.30 -0.04 3.95 3.83 2dk1A18 SER 45 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 2dk1A18 GLY 46 H -0.01 0.18 0.13 -0.55 8.43 8.19 2dk1A18 GLY 46 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 2dk1A18 GLY 46 HA3 -0.01 0.17 0.44 -0.51 4.01 4.10 2dk1A18 PRO 47 HA -0.01 0.10 0.55 -0.51 4.44 4.57 2dk1A18 PRO 47 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 2dk1A18 PRO 47 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 2dk1A18 PRO 47 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 2dk1A18 PRO 47 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 2dk1A18 PRO 47 HD2 -0.01 0.13 0.18 -0.04 3.68 3.93 2dk1A18 PRO 47 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2dk1A18 SER 48 H -0.00 0.24 0.11 -0.55 8.46 8.25 2dk1A18 SER 48 HA -0.00 0.13 0.95 -0.75 4.49 4.81 2dk1A18 SER 48 HB2 -0.00 0.04 -0.09 -0.04 3.95 3.86 2dk1A18 SER 48 HB3 -0.00 0.02 0.20 -0.04 3.93 4.11 2dk1A18 SER 49 H -0.00 0.09 -0.02 -0.55 8.46 7.99 2dk1A18 SER 49 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 2dk1A18 SER 49 HB2 0.00 -0.05 -0.19 -0.04 3.95 3.67 2dk1A18 SER 49 HB3 -0.00 0.19 0.04 -0.04 3.93 4.11 2dk1A18 GLY 50 H -0.00 0.15 0.04 -0.55 8.43 8.08 2dk1A18 GLY 50 HA2 -0.00 0.13 0.18 -0.51 4.01 3.81 2dk1A18 GLY 50 HA3 -0.00 0.13 0.26 -0.51 4.01 3.88