============================================================================= 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 -2.405 3.842 -6.862 -99.200 -91.000 TRP6 9 1.020 -0.347 2.815 -6.391 -99.200 -91.000 TYR 18 0.840 2.286 -3.506 9.889 -99.200 -91.000 HIS 19 0.900 -4.636 1.145 8.393 -99.200 -91.000 TYR 20 0.840 -2.985 -3.896 0.904 -99.200 -91.000 TYR 21 0.840 -1.789 3.528 0.975 -99.200 -91.000 TYR 22 0.840 -4.224 -4.136 -6.634 -99.200 -91.000 TRP 31 1.040 5.714 -1.746 2.007 -99.200 -91.000 TRP6 31 1.020 4.036 -3.381 2.164 -99.200 -91.000 PHE 37 1.000 -5.478 5.665 -1.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A7 GLY 1 HA2 -0.01 -0.16 0.19 -0.51 4.01 3.52 2dk1A7 GLY 1 HA3 -0.01 -0.03 0.14 -0.51 4.01 3.61 2dk1A7 SER 2 H -0.01 -0.01 0.02 -0.55 8.46 7.93 2dk1A7 SER 2 HA -0.01 -0.14 0.38 -0.75 4.49 3.98 2dk1A7 SER 2 HB2 -0.01 0.31 0.12 -0.04 3.95 4.33 2dk1A7 SER 2 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.88 2dk1A7 SER 3 H -0.01 -0.09 0.07 -0.55 8.46 7.88 2dk1A7 SER 3 HA -0.02 0.27 0.74 -0.75 4.49 4.73 2dk1A7 SER 3 HB2 -0.01 -0.12 -0.16 -0.04 3.95 3.62 2dk1A7 SER 3 HB3 -0.02 -0.02 -0.17 -0.04 3.93 3.68 2dk1A7 GLY 4 H -0.01 -0.02 0.09 -0.55 8.43 7.95 2dk1A7 GLY 4 HA2 -0.00 -0.06 0.40 -0.51 4.01 3.84 2dk1A7 GLY 4 HA3 -0.00 0.11 0.37 -0.51 4.01 3.98 2dk1A7 SER 5 H -0.00 0.07 0.10 -0.55 8.46 8.08 2dk1A7 SER 5 HA -0.01 0.24 0.72 -0.75 4.49 4.69 2dk1A7 SER 5 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2dk1A7 SER 5 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2dk1A7 SER 6 H 0.02 0.37 0.13 -0.55 8.46 8.43 2dk1A7 SER 6 HA 0.04 0.05 0.66 -0.75 4.49 4.49 2dk1A7 SER 6 HB2 0.02 0.09 -0.03 -0.04 3.95 3.99 2dk1A7 SER 6 HB3 0.04 -0.04 -0.03 -0.04 3.93 3.86 2dk1A7 GLY 7 H 0.09 0.14 0.06 -0.55 8.43 8.16 2dk1A7 GLY 7 HA2 0.22 -0.02 0.32 -0.51 4.01 4.03 2dk1A7 GLY 7 HA3 0.27 0.20 0.76 -0.51 4.01 4.73 2dk1A7 ARG 8 H 0.19 0.16 0.08 -0.55 8.46 8.34 2dk1A7 ARG 8 HA 0.19 0.27 1.02 -0.75 4.34 5.07 2dk1A7 ARG 8 HB2 -0.11 -0.23 0.23 -0.04 1.90 1.75 2dk1A7 ARG 8 HB3 0.02 0.12 0.08 -0.04 1.80 1.98 2dk1A7 ARG 8 HG2 0.01 -0.11 -0.06 -0.04 1.67 1.47 2dk1A7 ARG 8 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.66 2dk1A7 ARG 8 HD2 0.06 0.15 -0.14 -0.04 3.22 3.25 2dk1A7 ARG 8 HD3 0.07 -0.15 -0.45 -0.04 3.22 2.65 2dk1A7 TRP 9 H 0.47 0.28 0.15 -0.55 7.97 8.32 2dk1A7 TRP 9 HA 0.04 0.31 1.00 -0.75 4.62 5.21 2dk1A7 TRP 9 HB2 0.12 -0.07 -0.01 -0.04 3.23 3.22 2dk1A7 TRP 9 HB3 -0.14 0.05 0.19 -0.04 3.23 3.29 2dk1A7 TRP 9 HD1 0.05 -0.14 -0.48 -0.04 7.22 6.60 2dk1A7 TRP 9 HE1 -0.03 -0.01 -0.07 -0.04 10.20 10.04 2dk1A7 TRP 9 HE3 -0.10 0.02 -0.29 -0.04 7.59 7.18 2dk1A7 TRP 9 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.25 2dk1A7 TRP 9 HZ3 -0.08 0.01 -0.32 -0.04 7.13 6.69 2dk1A7 TRP 9 HH2 -0.09 0.01 -0.18 -0.04 7.19 6.88 2dk1A7 VAL 10 H 0.33 0.24 0.23 -0.55 8.24 8.49 2dk1A7 VAL 10 HA 0.41 0.09 0.77 -0.75 4.13 4.64 2dk1A7 VAL 10 HB 0.14 0.09 -0.07 -0.04 2.12 2.24 2dk1A7 VAL 10 HG13 0.17 0.01 -0.05 -0.04 0.97 1.06 2dk1A7 VAL 10 HG23 0.28 -0.03 -0.13 -0.04 0.95 1.03 2dk1A7 GLU 11 H 0.45 0.11 0.16 -0.55 8.60 8.77 2dk1A7 GLU 11 HA 0.01 0.31 0.85 -0.75 4.29 4.70 2dk1A7 GLU 11 HB2 0.61 -0.05 0.07 -0.04 2.09 2.67 2dk1A7 GLU 11 HB3 0.40 -0.05 0.15 -0.04 1.99 2.44 2dk1A7 GLU 11 HG2 0.06 0.08 -0.19 -0.04 2.34 2.25 2dk1A7 GLU 11 HG3 0.02 0.11 -0.01 -0.04 2.34 2.42 2dk1A7 GLY 12 H -0.47 0.44 0.21 -0.55 8.43 8.06 2dk1A7 GLY 12 HA2 -0.06 0.16 0.74 -0.51 4.01 4.34 2dk1A7 GLY 12 HA3 -0.10 -0.02 0.35 -0.51 4.01 3.72 2dk1A7 ILE 13 H 0.30 0.28 0.22 -0.55 8.25 8.50 2dk1A7 ILE 13 HA 0.21 0.33 0.70 -0.75 4.18 4.67 2dk1A7 ILE 13 HB 0.03 -0.02 -0.07 -0.04 1.89 1.79 2dk1A7 ILE 13 HG12 -0.18 -0.05 -0.75 -0.04 1.49 0.47 2dk1A7 ILE 13 HG13 -0.16 -0.00 -0.16 -0.04 1.21 0.85 2dk1A7 ILE 13 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 2dk1A7 ILE 13 HD13 -0.36 0.02 -0.28 -0.04 0.88 0.22 2dk1A7 THR 14 H 0.14 0.04 0.16 -0.55 8.28 8.08 2dk1A7 THR 14 HA -0.01 0.26 0.89 -0.75 4.39 4.78 2dk1A7 THR 14 HB 0.06 -0.14 0.18 -0.04 4.32 4.38 2dk1A7 THR 14 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.97 2dk1A7 SER 15 H 0.02 0.11 0.11 -0.55 8.46 8.16 2dk1A7 SER 15 HA -0.01 0.13 0.31 -0.75 4.49 4.17 2dk1A7 SER 15 HB2 0.02 -0.04 0.21 -0.04 3.95 4.09 2dk1A7 SER 15 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2dk1A7 GLU 16 H -0.01 0.04 0.03 -0.55 8.60 8.12 2dk1A7 GLU 16 HA -0.10 0.07 0.34 -0.75 4.29 3.84 2dk1A7 GLU 16 HB2 -0.17 -0.13 0.09 -0.04 2.09 1.84 2dk1A7 GLU 16 HB3 -0.59 0.08 -0.08 -0.04 1.99 1.36 2dk1A7 GLU 16 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 2dk1A7 GLU 16 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2dk1A7 GLY 17 H -0.26 -0.28 -0.26 -0.55 8.43 7.08 2dk1A7 GLY 17 HA2 -0.06 0.16 0.21 -0.51 4.01 3.81 2dk1A7 GLY 17 HA3 -0.14 0.19 0.78 -0.51 4.01 4.33 2dk1A7 TYR 18 H 0.04 -0.12 0.09 -0.55 8.29 7.75 2dk1A7 TYR 18 HA 0.12 0.24 0.83 -0.75 4.56 4.99 2dk1A7 TYR 18 HB2 -0.03 -0.10 0.07 -0.04 3.06 2.96 2dk1A7 TYR 18 HB3 -0.05 0.12 -0.08 -0.04 2.98 2.94 2dk1A7 TYR 18 HD2 -0.09 -0.01 -0.01 -0.04 7.15 6.99 2dk1A7 TYR 18 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.71 2dk1A7 HIS 19 H 0.37 0.17 0.15 -0.55 8.41 8.55 2dk1A7 HIS 19 HA 0.05 0.38 0.71 -0.75 4.63 5.01 2dk1A7 HIS 19 HB2 -0.01 -0.04 0.23 -0.04 3.26 3.39 2dk1A7 HIS 19 HB3 -0.04 0.05 0.10 -0.04 3.20 3.27 2dk1A7 HIS 19 HD2 0.07 -0.01 0.02 -0.04 6.97 7.00 2dk1A7 HIS 19 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2dk1A7 TYR 20 H 0.28 0.17 0.06 -0.55 8.29 8.25 2dk1A7 TYR 20 HA -0.08 0.25 0.79 -0.75 4.56 4.76 2dk1A7 TYR 20 HB2 0.38 0.00 0.04 -0.04 3.06 3.44 2dk1A7 TYR 20 HB3 0.33 -0.04 -0.08 -0.04 2.98 3.15 2dk1A7 TYR 20 HD2 0.10 0.08 -0.28 -0.04 7.15 7.01 2dk1A7 TYR 20 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 2dk1A7 TYR 21 H 0.21 0.37 0.28 -0.55 8.29 8.61 2dk1A7 TYR 21 HA -0.21 0.22 0.96 -0.75 4.56 4.78 2dk1A7 TYR 21 HB2 0.03 0.20 0.13 -0.04 3.06 3.37 2dk1A7 TYR 21 HB3 -0.05 -0.10 0.02 -0.04 2.98 2.80 2dk1A7 TYR 21 HD2 -0.30 0.16 -0.17 -0.04 7.15 6.80 2dk1A7 TYR 21 HE2 -0.02 -0.06 -0.12 -0.04 6.85 6.61 2dk1A7 TYR 22 H 0.29 0.19 0.30 -0.55 8.29 8.53 2dk1A7 TYR 22 HA 0.11 0.25 1.10 -0.75 4.56 5.27 2dk1A7 TYR 22 HB2 0.29 0.02 -0.01 -0.04 3.06 3.32 2dk1A7 TYR 22 HB3 0.08 0.03 0.09 -0.04 2.98 3.14 2dk1A7 TYR 22 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.93 2dk1A7 TYR 22 HE2 -0.05 -0.04 -0.15 -0.04 6.85 6.57 2dk1A7 ASP 23 H -1.51 0.59 0.31 -0.55 8.40 7.24 2dk1A7 ASP 23 HA -1.15 0.36 1.23 -0.75 4.63 4.32 2dk1A7 ASP 23 HB2 -1.03 0.09 0.15 -0.04 2.71 1.88 2dk1A7 ASP 23 HB3 -0.85 -0.30 0.11 -0.04 2.70 1.61 2dk1A7 LEU 24 H -0.44 0.36 0.18 -0.55 8.37 7.93 2dk1A7 LEU 24 HA -0.00 0.21 0.63 -0.75 4.35 4.44 2dk1A7 LEU 24 HB2 0.03 0.07 -0.05 -0.04 1.64 1.65 2dk1A7 LEU 24 HB3 0.24 0.04 -0.03 -0.04 1.64 1.85 2dk1A7 LEU 24 HG -0.10 -0.05 0.05 -0.04 1.64 1.49 2dk1A7 LEU 24 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 2dk1A7 LEU 24 HD23 0.11 -0.00 -0.36 -0.04 0.89 0.60 2dk1A7 ILE 25 H -0.33 0.04 0.08 -0.55 8.25 7.49 2dk1A7 ILE 25 HA -0.11 0.09 0.35 -0.75 4.18 3.76 2dk1A7 ILE 25 HB -0.28 -0.16 0.14 -0.04 1.89 1.55 2dk1A7 ILE 25 HG12 -0.09 0.04 0.07 -0.04 1.49 1.48 2dk1A7 ILE 25 HG13 -0.12 0.03 0.13 -0.04 1.21 1.20 2dk1A7 ILE 25 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.76 2dk1A7 ILE 25 HD13 -0.36 -0.06 0.21 -0.04 0.88 0.63 2dk1A7 SER 26 H -0.26 -0.22 -0.15 -0.55 8.46 7.29 2dk1A7 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.96 2dk1A7 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.65 2dk1A7 SER 26 HB3 -0.10 0.04 -0.14 -0.04 3.93 3.69 2dk1A7 GLY 27 H -0.32 -0.32 -0.01 -0.55 8.43 7.24 2dk1A7 GLY 27 HA2 -0.27 0.33 0.41 -0.51 4.01 3.97 2dk1A7 GLY 27 HA3 -0.05 0.19 0.92 -0.51 4.01 4.57 2dk1A7 ALA 28 H -0.56 -0.09 0.24 -0.55 8.40 7.45 2dk1A7 ALA 28 HA -0.17 0.26 0.84 -0.75 4.34 4.52 2dk1A7 ALA 28 HB3 -0.29 0.00 0.06 -0.04 1.41 1.14 2dk1A7 SER 29 H -0.09 0.28 0.22 -0.55 8.46 8.33 2dk1A7 SER 29 HA 0.05 0.19 0.82 -0.75 4.49 4.80 2dk1A7 SER 29 HB2 -0.07 0.05 0.11 -0.04 3.95 3.99 2dk1A7 SER 29 HB3 0.02 0.05 -0.17 -0.04 3.93 3.78 2dk1A7 GLN 30 H 0.08 0.63 0.29 -0.55 8.47 8.92 2dk1A7 GLN 30 HA -0.41 0.04 0.56 -0.75 4.36 3.80 2dk1A7 GLN 30 HB2 0.02 0.09 0.02 -0.04 2.15 2.23 2dk1A7 GLN 30 HB3 0.20 -0.02 -0.22 -0.04 2.02 1.93 2dk1A7 GLN 30 HG2 0.04 0.43 -0.46 -0.04 2.40 2.37 2dk1A7 GLN 30 HG3 -0.00 -0.30 0.07 -0.04 2.39 2.11 2dk1A7 GLN 30 HE21 0.01 0.01 -0.07 -0.04 6.97 6.87 2dk1A7 GLN 30 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 2dk1A7 TRP 31 H -0.22 0.07 0.16 -0.55 7.97 7.44 2dk1A7 TRP 31 HA 0.06 0.08 0.64 -0.75 4.62 4.64 2dk1A7 TRP 31 HB2 0.02 -0.05 0.15 -0.04 3.23 3.30 2dk1A7 TRP 31 HB3 -0.01 0.04 0.05 -0.04 3.23 3.27 2dk1A7 TRP 31 HD1 -0.00 0.02 0.05 -0.04 7.22 7.24 2dk1A7 TRP 31 HE1 -0.01 0.02 0.00 -0.04 10.20 10.18 2dk1A7 TRP 31 HE3 0.06 0.06 -0.04 -0.04 7.59 7.62 2dk1A7 TRP 31 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 2dk1A7 TRP 31 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.03 2dk1A7 TRP 31 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.06 2dk1A7 GLU 32 H 0.21 -0.06 0.06 -0.55 8.60 8.26 2dk1A7 GLU 32 HA 0.17 0.09 0.33 -0.75 4.29 4.12 2dk1A7 GLU 32 HB2 0.05 -0.06 0.01 -0.04 2.09 2.05 2dk1A7 GLU 32 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2dk1A7 GLU 32 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 2dk1A7 GLU 32 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 2dk1A7 LYS 33 H -0.01 0.11 0.11 -0.55 8.42 8.08 2dk1A7 LYS 33 HA -0.58 0.21 0.74 -0.75 4.32 3.94 2dk1A7 LYS 33 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.79 2dk1A7 LYS 33 HB3 -0.15 0.02 0.02 -0.04 1.79 1.64 2dk1A7 LYS 33 HG2 -0.45 0.03 0.01 -0.04 1.46 1.01 2dk1A7 LYS 33 HG3 -1.02 -0.01 -0.03 -0.04 1.46 0.36 2dk1A7 LYS 33 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2dk1A7 LYS 33 HD3 0.08 0.04 -0.19 -0.04 1.68 1.58 2dk1A7 LYS 33 HE2 0.09 -0.04 -0.09 -0.04 2.99 2.91 2dk1A7 LYS 33 HE3 0.11 -0.02 -0.05 -0.04 2.99 2.99 2dk1A7 PRO 34 HA -0.37 0.10 0.46 -0.51 4.44 4.12 2dk1A7 PRO 34 HB2 -0.88 0.03 -0.12 -0.04 2.28 1.27 2dk1A7 PRO 34 HB3 -1.11 0.04 -0.02 -0.04 2.02 0.88 2dk1A7 PRO 34 HG2 -2.12 -0.10 -0.00 -0.04 2.03 -0.23 2dk1A7 PRO 34 HG3 -3.81 0.07 -0.05 -0.04 2.03 -1.80 2dk1A7 PRO 34 HD2 -0.98 0.04 0.18 -0.04 3.68 2.88 2dk1A7 PRO 34 HD3 -0.95 0.35 0.19 -0.04 3.65 3.20 2dk1A7 GLU 35 H -0.17 0.11 0.08 -0.55 8.60 8.08 2dk1A7 GLU 35 HA -0.11 0.14 0.40 -0.75 4.29 3.98 2dk1A7 GLU 35 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.11 2dk1A7 GLU 35 HB3 -0.04 -0.02 0.24 -0.04 1.99 2.12 2dk1A7 GLU 35 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 2dk1A7 GLU 35 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2dk1A7 GLY 36 H -0.15 0.68 0.23 -0.55 8.43 8.63 2dk1A7 GLY 36 HA2 -0.03 0.13 0.53 -0.51 4.01 4.12 2dk1A7 GLY 36 HA3 -0.03 0.04 0.33 -0.51 4.01 3.85 2dk1A7 PHE 37 H -0.16 0.08 0.04 -0.55 8.34 7.74 2dk1A7 PHE 37 HA -0.11 -0.10 0.32 -0.75 4.62 3.97 2dk1A7 PHE 37 HB2 -0.55 -0.01 0.13 -0.04 3.15 2.68 2dk1A7 PHE 37 HB3 -0.37 0.10 -0.02 -0.04 3.06 2.72 2dk1A7 PHE 37 HD2 -0.16 0.03 -0.11 -0.04 7.28 7.00 2dk1A7 PHE 37 HE2 0.12 0.08 -0.22 -0.04 7.38 7.32 2dk1A7 PHE 37 HZ 0.13 -0.12 0.04 -0.04 7.32 7.33 2dk1A7 GLN 38 H -0.50 -0.18 0.20 -0.55 8.47 7.45 2dk1A7 GLN 38 HA -0.11 0.31 0.97 -0.75 4.36 4.78 2dk1A7 GLN 38 HB2 -0.10 0.05 -0.07 -0.04 2.15 1.99 2dk1A7 GLN 38 HB3 -0.10 0.15 -0.06 -0.04 2.02 1.97 2dk1A7 GLN 38 HG2 -0.26 -0.29 0.11 -0.04 2.40 1.91 2dk1A7 GLN 38 HG3 -0.15 0.02 -0.45 -0.04 2.39 1.78 2dk1A7 GLN 38 HE21 -0.11 -0.05 -0.01 -0.04 6.97 6.76 2dk1A7 GLN 38 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.57 2dk1A7 GLY 39 H -0.61 -0.18 0.13 -0.55 8.43 7.22 2dk1A7 GLY 39 HA2 -0.38 -0.05 0.33 -0.51 4.01 3.40 2dk1A7 GLY 39 HA3 -0.13 0.24 0.72 -0.51 4.01 4.32 2dk1A7 ASP 40 H -0.23 -0.06 0.10 -0.55 8.40 7.66 2dk1A7 ASP 40 HA -0.08 -0.07 0.39 -0.75 4.63 4.12 2dk1A7 ASP 40 HB2 -0.04 0.26 -0.15 -0.04 2.71 2.74 2dk1A7 ASP 40 HB3 -0.03 0.01 0.01 -0.04 2.70 2.65 2dk1A7 LEU 41 H -0.06 0.10 0.03 -0.55 8.37 7.89 2dk1A7 LEU 41 HA -0.03 0.09 0.40 -0.75 4.35 4.05 2dk1A7 LEU 41 HB2 -0.05 0.38 -0.23 -0.04 1.64 1.69 2dk1A7 LEU 41 HB3 -0.06 -0.10 -0.19 -0.04 1.64 1.25 2dk1A7 LEU 41 HG -0.03 -0.05 -0.21 -0.04 1.64 1.30 2dk1A7 LEU 41 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 2dk1A7 LEU 41 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2dk1A7 LYS 42 H -0.02 0.23 0.01 -0.55 8.42 8.09 2dk1A7 LYS 42 HA -0.01 0.06 0.35 -0.75 4.32 3.97 2dk1A7 LYS 42 HB2 -0.02 -0.01 -0.40 -0.04 1.87 1.40 2dk1A7 LYS 42 HB3 -0.02 -0.01 0.31 -0.04 1.79 2.03 2dk1A7 LYS 42 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.41 2dk1A7 LYS 42 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 2dk1A7 LYS 42 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2dk1A7 LYS 42 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 2dk1A7 LYS 42 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2dk1A7 LYS 42 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2dk1A7 LYS 43 H -0.02 0.44 -0.18 -0.55 8.42 8.11 2dk1A7 LYS 43 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 2dk1A7 LYS 43 HB2 -0.01 -0.04 -0.45 -0.04 1.87 1.33 2dk1A7 LYS 43 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 2dk1A7 LYS 43 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.40 2dk1A7 LYS 43 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 2dk1A7 LYS 43 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2dk1A7 LYS 43 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 2dk1A7 LYS 43 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2dk1A7 LYS 43 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 2dk1A7 THR 44 H -0.01 0.07 0.04 -0.55 8.28 7.83 2dk1A7 THR 44 HA -0.00 0.18 0.73 -0.75 4.39 4.54 2dk1A7 THR 44 HB -0.00 -0.02 -0.04 -0.04 4.32 4.21 2dk1A7 THR 44 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 2dk1A7 SER 45 H -0.00 0.11 0.13 -0.55 8.46 8.15 2dk1A7 SER 45 HA 0.00 0.03 0.34 -0.75 4.49 4.11 2dk1A7 SER 45 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2dk1A7 SER 45 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 2dk1A7 GLY 46 H 0.00 0.15 0.07 -0.55 8.43 8.11 2dk1A7 GLY 46 HA2 0.00 0.14 0.70 -0.51 4.01 4.34 2dk1A7 GLY 46 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 2dk1A7 PRO 47 HA 0.01 0.12 0.57 -0.51 4.44 4.62 2dk1A7 PRO 47 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2dk1A7 PRO 47 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2dk1A7 PRO 47 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 2dk1A7 PRO 47 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2dk1A7 PRO 47 HD2 0.00 0.14 0.16 -0.04 3.68 3.94 2dk1A7 PRO 47 HD3 0.00 0.13 -0.08 -0.04 3.65 3.66 2dk1A7 SER 48 H 0.00 0.23 0.00 -0.55 8.46 8.15 2dk1A7 SER 48 HA 0.01 0.09 0.31 -0.75 4.49 4.14 2dk1A7 SER 48 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2dk1A7 SER 48 HB3 0.00 0.27 -0.08 -0.04 3.93 4.09 2dk1A7 SER 49 H 0.01 0.26 0.08 -0.55 8.46 8.26 2dk1A7 SER 49 HA 0.00 0.17 1.02 -0.75 4.49 4.92 2dk1A7 SER 49 HB2 0.01 0.01 -0.09 -0.04 3.95 3.84 2dk1A7 SER 49 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 2dk1A7 GLY 50 H 0.00 0.13 0.02 -0.55 8.43 8.03 2dk1A7 GLY 50 HA2 0.00 0.17 0.37 -0.51 4.01 4.04 2dk1A7 GLY 50 HA3 0.00 0.09 0.13 -0.51 4.01 3.72