============================================================================= 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 -2.251 3.891 -7.025 -99.200 -91.000 TRP6 9 1.020 -0.196 2.866 -6.539 -99.200 -91.000 TYR 18 0.840 2.915 -3.961 8.898 -99.200 -91.000 HIS 19 0.900 -4.399 0.071 8.506 -99.200 -91.000 TYR 20 0.840 -2.354 -4.255 0.889 -99.200 -91.000 TYR 21 0.840 -2.127 3.662 0.908 -99.200 -91.000 TYR 22 0.840 -4.305 -4.260 -6.571 -99.200 -91.000 TRP 31 1.040 6.216 -1.206 1.463 -99.200 -91.000 TRP6 31 1.020 4.989 -3.144 0.962 -99.200 -91.000 PHE 37 1.000 -5.601 6.086 -0.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A15 GLY 1 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 2dk1A15 GLY 1 HA3 -0.01 -0.14 0.21 -0.51 4.01 3.57 2dk1A15 SER 2 H -0.01 0.02 0.07 -0.55 8.46 7.99 2dk1A15 SER 2 HA -0.01 -0.02 0.36 -0.75 4.49 4.08 2dk1A15 SER 2 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2dk1A15 SER 2 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.95 2dk1A15 SER 3 H -0.00 0.04 0.20 -0.55 8.46 8.15 2dk1A15 SER 3 HA -0.00 0.20 0.75 -0.75 4.49 4.69 2dk1A15 SER 3 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2dk1A15 SER 3 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2dk1A15 GLY 4 H -0.00 0.23 0.14 -0.55 8.43 8.25 2dk1A15 GLY 4 HA2 0.00 0.12 0.72 -0.51 4.01 4.35 2dk1A15 GLY 4 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 2dk1A15 SER 5 H 0.01 0.08 0.13 -0.55 8.46 8.14 2dk1A15 SER 5 HA 0.02 0.05 0.48 -0.75 4.49 4.28 2dk1A15 SER 5 HB2 0.03 -0.02 0.10 -0.04 3.95 4.01 2dk1A15 SER 5 HB3 0.03 0.11 0.02 -0.04 3.93 4.05 2dk1A15 SER 6 H 0.02 0.04 0.19 -0.55 8.46 8.17 2dk1A15 SER 6 HA 0.03 0.12 0.51 -0.75 4.49 4.40 2dk1A15 SER 6 HB2 0.02 -0.07 0.18 -0.04 3.95 4.04 2dk1A15 SER 6 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 2dk1A15 GLY 7 H 0.08 0.23 0.25 -0.55 8.43 8.44 2dk1A15 GLY 7 HA2 0.21 0.07 0.85 -0.51 4.01 4.63 2dk1A15 GLY 7 HA3 0.25 0.11 0.28 -0.51 4.01 4.14 2dk1A15 ARG 8 H 0.21 0.11 0.09 -0.55 8.46 8.31 2dk1A15 ARG 8 HA 0.16 0.32 1.04 -0.75 4.34 5.11 2dk1A15 ARG 8 HB2 -0.10 -0.28 0.21 -0.04 1.90 1.69 2dk1A15 ARG 8 HB3 0.02 0.09 0.06 -0.04 1.80 1.93 2dk1A15 ARG 8 HG2 0.02 -0.05 -0.09 -0.04 1.67 1.51 2dk1A15 ARG 8 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 2dk1A15 ARG 8 HD2 0.05 0.17 -0.21 -0.04 3.22 3.18 2dk1A15 ARG 8 HD3 0.06 -0.00 -0.73 -0.04 3.22 2.50 2dk1A15 TRP 9 H 0.39 0.42 0.19 -0.55 7.97 8.42 2dk1A15 TRP 9 HA 0.11 0.29 1.03 -0.75 4.62 5.30 2dk1A15 TRP 9 HB2 0.33 0.01 -0.04 -0.04 3.23 3.49 2dk1A15 TRP 9 HB3 0.19 0.02 0.04 -0.04 3.23 3.45 2dk1A15 TRP 9 HD1 0.04 -0.05 -0.50 -0.04 7.22 6.67 2dk1A15 TRP 9 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.01 2dk1A15 TRP 9 HE3 0.09 0.06 -0.36 -0.04 7.59 7.33 2dk1A15 TRP 9 HZ2 -0.05 -0.01 -0.11 -0.04 7.44 7.23 2dk1A15 TRP 9 HZ3 -0.04 0.02 -0.31 -0.04 7.13 6.76 2dk1A15 TRP 9 HH2 -0.08 -0.01 -0.18 -0.04 7.19 6.88 2dk1A15 VAL 10 H 0.51 0.36 0.28 -0.55 8.24 8.83 2dk1A15 VAL 10 HA 0.42 0.19 0.86 -0.75 4.13 4.85 2dk1A15 VAL 10 HB 0.21 0.06 -0.08 -0.04 2.12 2.26 2dk1A15 VAL 10 HG13 0.17 0.02 -0.08 -0.04 0.97 1.04 2dk1A15 VAL 10 HG23 0.37 -0.03 -0.11 -0.04 0.95 1.14 2dk1A15 GLU 11 H 0.46 0.17 0.14 -0.55 8.60 8.82 2dk1A15 GLU 11 HA 0.18 0.27 0.86 -0.75 4.29 4.85 2dk1A15 GLU 11 HB2 0.62 -0.03 0.03 -0.04 2.09 2.67 2dk1A15 GLU 11 HB3 0.35 -0.05 0.16 -0.04 1.99 2.41 2dk1A15 GLU 11 HG2 -0.04 0.09 -0.21 -0.04 2.34 2.14 2dk1A15 GLU 11 HG3 -0.25 0.07 -0.10 -0.04 2.34 2.01 2dk1A15 GLY 12 H -0.45 0.67 0.35 -0.55 8.43 8.46 2dk1A15 GLY 12 HA2 -0.19 0.17 0.85 -0.51 4.01 4.32 2dk1A15 GLY 12 HA3 -0.41 -0.03 0.34 -0.51 4.01 3.40 2dk1A15 ILE 13 H -0.26 0.25 0.20 -0.55 8.25 7.90 2dk1A15 ILE 13 HA -0.17 0.39 0.78 -0.75 4.18 4.43 2dk1A15 ILE 13 HB -0.11 -0.04 -0.05 -0.04 1.89 1.64 2dk1A15 ILE 13 HG12 -0.35 -0.05 -0.79 -0.04 1.49 0.25 2dk1A15 ILE 13 HG13 -0.32 -0.02 -0.18 -0.04 1.21 0.65 2dk1A15 ILE 13 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2dk1A15 ILE 13 HD13 -0.78 0.03 -0.33 -0.04 0.88 -0.24 2dk1A15 THR 14 H 0.20 0.21 0.19 -0.55 8.28 8.33 2dk1A15 THR 14 HA 0.19 0.21 0.84 -0.75 4.39 4.88 2dk1A15 THR 14 HB 0.37 0.04 -0.11 -0.04 4.32 4.59 2dk1A15 THR 14 HG23 0.13 0.06 -0.02 -0.04 1.22 1.35 2dk1A15 SER 15 H 0.01 0.12 0.13 -0.55 8.46 8.19 2dk1A15 SER 15 HA 0.01 0.05 0.33 -0.75 4.49 4.13 2dk1A15 SER 15 HB2 -0.07 -0.01 0.16 -0.04 3.95 3.99 2dk1A15 SER 15 HB3 -0.08 0.04 -0.03 -0.04 3.93 3.81 2dk1A15 GLU 16 H 0.02 0.13 0.13 -0.55 8.60 8.33 2dk1A15 GLU 16 HA 0.05 0.01 0.43 -0.75 4.29 4.03 2dk1A15 GLU 16 HB2 0.02 -0.04 -0.40 -0.04 2.09 1.62 2dk1A15 GLU 16 HB3 0.27 -0.02 0.27 -0.04 1.99 2.47 2dk1A15 GLU 16 HG2 0.16 0.01 -0.03 -0.04 2.34 2.43 2dk1A15 GLU 16 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 2dk1A15 GLY 17 H 0.25 0.29 0.01 -0.55 8.43 8.43 2dk1A15 GLY 17 HA2 0.07 0.05 0.21 -0.51 4.01 3.84 2dk1A15 GLY 17 HA3 0.10 0.11 0.64 -0.51 4.01 4.35 2dk1A15 TYR 18 H 0.34 0.19 0.11 -0.55 8.29 8.37 2dk1A15 TYR 18 HA 0.11 0.14 0.70 -0.75 4.56 4.76 2dk1A15 TYR 18 HB2 0.05 -0.04 0.15 -0.04 3.06 3.17 2dk1A15 TYR 18 HB3 0.05 0.04 -0.09 -0.04 2.98 2.94 2dk1A15 TYR 18 HD2 -0.09 -0.07 -0.04 -0.04 7.15 6.91 2dk1A15 TYR 18 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 2dk1A15 HIS 19 H 0.24 0.16 0.18 -0.55 8.41 8.45 2dk1A15 HIS 19 HA -0.14 0.38 0.76 -0.75 4.63 4.87 2dk1A15 HIS 19 HB2 -0.13 -0.06 0.22 -0.04 3.26 3.26 2dk1A15 HIS 19 HB3 -0.17 0.04 0.08 -0.04 3.20 3.11 2dk1A15 HIS 19 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.88 2dk1A15 HIS 19 HE1 -0.04 0.02 0.04 -0.04 7.75 7.72 2dk1A15 TYR 20 H -0.29 0.25 0.14 -0.55 8.29 7.85 2dk1A15 TYR 20 HA -0.10 0.29 0.95 -0.75 4.56 4.94 2dk1A15 TYR 20 HB2 0.40 0.03 0.01 -0.04 3.06 3.45 2dk1A15 TYR 20 HB3 0.26 -0.05 -0.15 -0.04 2.98 2.99 2dk1A15 TYR 20 HD2 0.17 0.06 -0.49 -0.04 7.15 6.85 2dk1A15 TYR 20 HE2 0.12 0.09 -0.37 -0.04 6.85 6.65 2dk1A15 TYR 21 H 0.39 0.55 0.32 -0.55 8.29 8.99 2dk1A15 TYR 21 HA 0.27 0.29 1.08 -0.75 4.56 5.45 2dk1A15 TYR 21 HB2 0.22 0.12 0.15 -0.04 3.06 3.50 2dk1A15 TYR 21 HB3 0.32 -0.06 -0.03 -0.04 2.98 3.17 2dk1A15 TYR 21 HD2 -0.11 0.20 -0.19 -0.04 7.15 7.00 2dk1A15 TYR 21 HE2 -0.30 -0.06 -0.14 -0.04 6.85 6.30 2dk1A15 TYR 22 H 0.57 0.53 0.36 -0.55 8.29 9.20 2dk1A15 TYR 22 HA 0.17 0.21 1.01 -0.75 4.56 5.19 2dk1A15 TYR 22 HB2 0.35 -0.01 0.02 -0.04 3.06 3.39 2dk1A15 TYR 22 HB3 0.26 0.03 0.11 -0.04 2.98 3.34 2dk1A15 TYR 22 HD2 0.03 -0.03 -0.15 -0.04 7.15 6.95 2dk1A15 TYR 22 HE2 -0.03 -0.05 -0.15 -0.04 6.85 6.58 2dk1A15 ASP 23 H -1.38 0.57 0.29 -0.55 8.40 7.34 2dk1A15 ASP 23 HA -1.00 0.38 1.21 -0.75 4.63 4.47 2dk1A15 ASP 23 HB2 -0.97 0.07 0.14 -0.04 2.71 1.91 2dk1A15 ASP 23 HB3 -0.82 -0.31 0.10 -0.04 2.70 1.62 2dk1A15 LEU 24 H -0.40 0.37 0.16 -0.55 8.37 7.95 2dk1A15 LEU 24 HA 0.01 0.20 0.62 -0.75 4.35 4.43 2dk1A15 LEU 24 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 2dk1A15 LEU 24 HB3 0.26 0.02 -0.04 -0.04 1.64 1.84 2dk1A15 LEU 24 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 2dk1A15 LEU 24 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2dk1A15 LEU 24 HD23 0.13 -0.00 -0.32 -0.04 0.89 0.66 2dk1A15 ILE 25 H -0.31 0.08 0.07 -0.55 8.25 7.53 2dk1A15 ILE 25 HA -0.10 0.08 0.34 -0.75 4.18 3.76 2dk1A15 ILE 25 HB -0.27 -0.17 0.14 -0.04 1.89 1.55 2dk1A15 ILE 25 HG12 -0.07 0.08 0.07 -0.04 1.49 1.53 2dk1A15 ILE 25 HG13 -0.11 0.02 0.12 -0.04 1.21 1.19 2dk1A15 ILE 25 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 2dk1A15 ILE 25 HD13 -0.35 -0.04 0.20 -0.04 0.88 0.65 2dk1A15 SER 26 H -0.25 -0.21 -0.15 -0.55 8.46 7.31 2dk1A15 SER 26 HA -0.07 0.30 0.98 -0.75 4.49 4.95 2dk1A15 SER 26 HB2 -0.12 -0.10 -0.03 -0.04 3.95 3.66 2dk1A15 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.68 2dk1A15 GLY 27 H -0.31 -0.30 -0.01 -0.55 8.43 7.26 2dk1A15 GLY 27 HA2 -0.26 0.34 0.41 -0.51 4.01 3.99 2dk1A15 GLY 27 HA3 -0.04 0.18 0.92 -0.51 4.01 4.56 2dk1A15 ALA 28 H -0.54 -0.08 0.23 -0.55 8.40 7.47 2dk1A15 ALA 28 HA -0.17 0.24 0.84 -0.75 4.34 4.50 2dk1A15 ALA 28 HB3 -0.30 0.00 0.07 -0.04 1.41 1.15 2dk1A15 SER 29 H -0.13 0.27 0.22 -0.55 8.46 8.28 2dk1A15 SER 29 HA 0.01 0.24 0.85 -0.75 4.49 4.83 2dk1A15 SER 29 HB2 -0.12 0.02 0.05 -0.04 3.95 3.86 2dk1A15 SER 29 HB3 -0.04 0.05 -0.19 -0.04 3.93 3.71 2dk1A15 GLN 30 H 0.09 0.64 0.30 -0.55 8.47 8.95 2dk1A15 GLN 30 HA -0.75 0.02 0.55 -0.75 4.36 3.44 2dk1A15 GLN 30 HB2 -0.05 0.07 -0.00 -0.04 2.15 2.13 2dk1A15 GLN 30 HB3 0.25 0.01 -0.20 -0.04 2.02 2.04 2dk1A15 GLN 30 HG2 0.01 0.45 -0.50 -0.04 2.40 2.31 2dk1A15 GLN 30 HG3 -0.15 -0.30 0.02 -0.04 2.39 1.92 2dk1A15 GLN 30 HE21 -0.09 -0.03 -0.58 -0.04 6.97 6.23 2dk1A15 GLN 30 HE22 -0.13 0.00 -0.25 -0.04 7.69 7.27 2dk1A15 TRP 31 H -0.63 0.06 0.15 -0.55 7.97 7.00 2dk1A15 TRP 31 HA 0.13 0.08 0.65 -0.75 4.62 4.73 2dk1A15 TRP 31 HB2 0.08 -0.05 0.14 -0.04 3.23 3.36 2dk1A15 TRP 31 HB3 0.10 0.05 0.07 -0.04 3.23 3.40 2dk1A15 TRP 31 HD1 0.05 0.01 0.06 -0.04 7.22 7.30 2dk1A15 TRP 31 HE1 0.03 0.02 0.01 -0.04 10.20 10.22 2dk1A15 TRP 31 HE3 0.12 0.06 -0.18 -0.04 7.59 7.54 2dk1A15 TRP 31 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2dk1A15 TRP 31 HZ3 -0.09 0.01 -0.12 -0.04 7.13 6.89 2dk1A15 TRP 31 HH2 -0.06 0.01 -0.06 -0.04 7.19 7.04 2dk1A15 GLU 32 H 0.22 -0.04 0.08 -0.55 8.60 8.31 2dk1A15 GLU 32 HA 0.16 0.06 0.31 -0.75 4.29 4.07 2dk1A15 GLU 32 HB2 0.05 -0.07 0.07 -0.04 2.09 2.09 2dk1A15 GLU 32 HB3 -0.01 0.13 -0.04 -0.04 1.99 2.03 2dk1A15 GLU 32 HG2 0.05 0.01 0.04 -0.04 2.34 2.40 2dk1A15 GLU 32 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2dk1A15 LYS 33 H -0.02 0.07 0.12 -0.55 8.42 8.04 2dk1A15 LYS 33 HA -0.62 0.24 0.66 -0.75 4.32 3.85 2dk1A15 LYS 33 HB2 -0.12 -0.01 0.08 -0.04 1.87 1.78 2dk1A15 LYS 33 HB3 -0.19 -0.03 0.04 -0.04 1.79 1.57 2dk1A15 LYS 33 HG2 -0.57 0.07 0.00 -0.04 1.46 0.93 2dk1A15 LYS 33 HG3 -1.39 0.03 0.01 -0.04 1.46 0.07 2dk1A15 LYS 33 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 2dk1A15 LYS 33 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.61 2dk1A15 LYS 33 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 2dk1A15 LYS 33 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2dk1A15 PRO 34 HA -0.51 0.07 0.42 -0.51 4.44 3.91 2dk1A15 PRO 34 HB2 -1.36 0.04 -0.27 -0.04 2.28 0.66 2dk1A15 PRO 34 HB3 -2.00 0.03 -0.09 -0.04 2.02 -0.08 2dk1A15 PRO 34 HG2 -1.08 0.02 -0.13 -0.04 2.03 0.80 2dk1A15 PRO 34 HG3 -1.85 0.08 -0.10 -0.04 2.03 0.12 2dk1A15 PRO 34 HD2 -0.96 0.03 0.14 -0.04 3.68 2.84 2dk1A15 PRO 34 HD3 -0.80 0.33 0.18 -0.04 3.65 3.32 2dk1A15 GLU 35 H -0.25 0.14 0.05 -0.55 8.60 7.99 2dk1A15 GLU 35 HA -0.13 0.08 0.40 -0.75 4.29 3.89 2dk1A15 GLU 35 HB2 -0.10 -0.02 0.14 -0.04 2.09 2.07 2dk1A15 GLU 35 HB3 -0.08 0.02 0.21 -0.04 1.99 2.10 2dk1A15 GLU 35 HG2 -0.05 0.00 0.03 -0.04 2.34 2.29 2dk1A15 GLU 35 HG3 -0.06 0.06 -0.00 -0.04 2.34 2.29 2dk1A15 GLY 36 H -0.15 0.51 0.25 -0.55 8.43 8.49 2dk1A15 GLY 36 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 2dk1A15 GLY 36 HA3 -0.04 0.13 0.61 -0.51 4.01 4.20 2dk1A15 PHE 37 H -0.01 0.04 0.20 -0.55 8.34 8.01 2dk1A15 PHE 37 HA -0.11 0.13 0.71 -0.75 4.62 4.60 2dk1A15 PHE 37 HB2 -0.44 0.02 0.06 -0.04 3.15 2.74 2dk1A15 PHE 37 HB3 -0.25 -0.09 0.16 -0.04 3.06 2.85 2dk1A15 PHE 37 HD2 -0.08 -0.04 -0.12 -0.04 7.28 6.99 2dk1A15 PHE 37 HE2 0.15 -0.10 -0.19 -0.04 7.38 7.20 2dk1A15 PHE 37 HZ 0.21 -0.06 -0.04 -0.04 7.32 7.39 2dk1A15 GLN 38 H 0.01 -0.05 0.11 -0.55 8.47 8.00 2dk1A15 GLN 38 HA -0.07 0.02 0.43 -0.75 4.36 3.98 2dk1A15 GLN 38 HB2 -0.16 0.21 0.16 -0.04 2.15 2.32 2dk1A15 GLN 38 HB3 -0.11 0.33 0.26 -0.04 2.02 2.46 2dk1A15 GLN 38 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 2dk1A15 GLN 38 HG3 -0.05 -0.18 -0.34 -0.04 2.39 1.78 2dk1A15 GLN 38 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.80 2dk1A15 GLN 38 HE22 -0.02 -0.07 0.02 -0.04 7.69 7.58 2dk1A15 GLY 39 H -0.01 0.20 0.15 -0.55 8.43 8.22 2dk1A15 GLY 39 HA2 -0.18 0.11 0.70 -0.51 4.01 4.14 2dk1A15 GLY 39 HA3 0.04 -0.04 0.20 -0.51 4.01 3.69 2dk1A15 ASP 40 H 0.04 0.06 0.03 -0.55 8.40 7.98 2dk1A15 ASP 40 HA 0.04 -0.09 0.38 -0.75 4.63 4.20 2dk1A15 ASP 40 HB2 0.09 -0.05 -0.05 -0.04 2.71 2.66 2dk1A15 ASP 40 HB3 0.07 0.23 0.05 -0.04 2.70 3.01 2dk1A15 LEU 41 H 0.01 -0.01 -0.01 -0.55 8.37 7.81 2dk1A15 LEU 41 HA 0.00 -0.11 0.36 -0.75 4.35 3.84 2dk1A15 LEU 41 HB2 0.01 -0.07 -0.08 -0.04 1.64 1.46 2dk1A15 LEU 41 HB3 0.01 0.33 -0.01 -0.04 1.64 1.93 2dk1A15 LEU 41 HG -0.00 -0.01 -0.15 -0.04 1.64 1.45 2dk1A15 LEU 41 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2dk1A15 LEU 41 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 2dk1A15 LYS 42 H -0.01 0.02 0.04 -0.55 8.42 7.92 2dk1A15 LYS 42 HA -0.02 -0.05 0.24 -0.75 4.32 3.74 2dk1A15 LYS 42 HB2 -0.01 0.06 -0.46 -0.04 1.87 1.42 2dk1A15 LYS 42 HB3 -0.02 0.08 0.15 -0.04 1.79 1.96 2dk1A15 LYS 42 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.31 2dk1A15 LYS 42 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2dk1A15 LYS 42 HD2 -0.02 0.07 -0.11 -0.04 1.69 1.60 2dk1A15 LYS 42 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.43 2dk1A15 LYS 42 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2dk1A15 LYS 42 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2dk1A15 LYS 43 H -0.03 -0.04 -0.08 -0.55 8.42 7.72 2dk1A15 LYS 43 HA -0.09 0.23 0.22 -0.75 4.32 3.93 2dk1A15 LYS 43 HB2 -0.04 -0.14 -0.00 -0.04 1.87 1.64 2dk1A15 LYS 43 HB3 -0.04 -0.06 0.14 -0.04 1.79 1.79 2dk1A15 LYS 43 HG2 -0.10 0.13 -0.09 -0.04 1.46 1.36 2dk1A15 LYS 43 HG3 -0.12 0.03 0.07 -0.04 1.46 1.40 2dk1A15 LYS 43 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.58 2dk1A15 LYS 43 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.59 2dk1A15 LYS 43 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2dk1A15 LYS 43 HE3 -0.06 0.11 0.00 -0.04 2.99 3.00 2dk1A15 THR 44 H -0.03 0.11 0.05 -0.55 8.28 7.86 2dk1A15 THR 44 HA -0.03 0.14 0.49 -0.75 4.39 4.23 2dk1A15 THR 44 HB -0.04 0.19 -0.26 -0.04 4.32 4.16 2dk1A15 THR 44 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 2dk1A15 SER 45 H -0.01 0.35 0.14 -0.55 8.46 8.39 2dk1A15 SER 45 HA -0.01 0.16 0.61 -0.75 4.49 4.50 2dk1A15 SER 45 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.96 2dk1A15 SER 45 HB3 -0.01 0.01 -0.18 -0.04 3.93 3.71 2dk1A15 GLY 46 H -0.00 0.12 0.13 -0.55 8.43 8.13 2dk1A15 GLY 46 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.77 2dk1A15 GLY 46 HA3 -0.00 0.23 0.81 -0.51 4.01 4.53 2dk1A15 PRO 47 HA -0.00 0.07 0.51 -0.51 4.44 4.51 2dk1A15 PRO 47 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 2dk1A15 PRO 47 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2dk1A15 PRO 47 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2dk1A15 PRO 47 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2dk1A15 PRO 47 HD2 -0.00 0.21 0.26 -0.04 3.68 4.11 2dk1A15 PRO 47 HD3 -0.00 0.07 0.22 -0.04 3.65 3.90 2dk1A15 SER 48 H 0.00 0.15 -0.08 -0.55 8.46 7.98 2dk1A15 SER 48 HA 0.00 0.08 0.55 -0.75 4.49 4.36 2dk1A15 SER 48 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 2dk1A15 SER 48 HB3 -0.00 0.13 -0.25 -0.04 3.93 3.77 2dk1A15 SER 49 H 0.00 0.13 0.01 -0.55 8.46 8.05 2dk1A15 SER 49 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2dk1A15 SER 49 HB2 0.00 0.15 -0.07 -0.04 3.95 4.00 2dk1A15 SER 49 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2dk1A15 GLY 50 H 0.00 0.01 -0.09 -0.55 8.43 7.81 2dk1A15 GLY 50 HA2 0.00 0.08 0.15 -0.51 4.01 3.73 2dk1A15 GLY 50 HA3 0.00 0.22 0.31 -0.51 4.01 4.04