============================================================================= 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 -2.164 3.816 -6.890 -99.200 -91.000 TRP6 9 1.020 -0.154 2.725 -6.360 -99.200 -91.000 TYR 18 0.840 2.568 -4.097 9.464 -99.200 -91.000 HIS 19 0.900 -4.696 -0.011 8.400 -99.200 -91.000 TYR 20 0.840 -2.390 -4.052 0.337 -99.200 -91.000 TYR 21 0.840 -1.844 3.547 1.000 -99.200 -91.000 TYR 22 0.840 -4.426 -4.170 -6.634 -99.200 -91.000 TRP 31 1.040 5.583 -1.530 1.922 -99.200 -91.000 TRP6 31 1.020 3.935 -3.130 2.410 -99.200 -91.000 PHE 37 1.000 -4.883 5.433 -1.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk1A20 GLY 1 HA2 -0.03 -0.08 0.19 -0.51 4.01 3.59 2dk1A20 GLY 1 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.56 2dk1A20 SER 2 H -0.03 0.11 0.13 -0.55 8.46 8.13 2dk1A20 SER 2 HA -0.02 0.21 1.01 -0.75 4.49 4.93 2dk1A20 SER 2 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.78 2dk1A20 SER 2 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.88 2dk1A20 SER 3 H -0.02 0.16 0.12 -0.55 8.46 8.18 2dk1A20 SER 3 HA -0.01 0.11 0.79 -0.75 4.49 4.62 2dk1A20 SER 3 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 2dk1A20 SER 3 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 2dk1A20 GLY 4 H -0.00 0.19 0.12 -0.55 8.43 8.20 2dk1A20 GLY 4 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2dk1A20 GLY 4 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 2dk1A20 SER 5 H 0.01 0.15 -0.00 -0.55 8.46 8.07 2dk1A20 SER 5 HA 0.02 0.15 0.67 -0.75 4.49 4.58 2dk1A20 SER 5 HB2 0.01 -0.00 -0.26 -0.04 3.95 3.66 2dk1A20 SER 5 HB3 0.02 -0.02 0.15 -0.04 3.93 4.03 2dk1A20 SER 6 H 0.04 0.08 0.11 -0.55 8.46 8.14 2dk1A20 SER 6 HA 0.03 0.24 0.98 -0.75 4.49 4.99 2dk1A20 SER 6 HB2 0.04 0.01 0.03 -0.04 3.95 3.98 2dk1A20 SER 6 HB3 0.03 -0.00 0.01 -0.04 3.93 3.92 2dk1A20 GLY 7 H 0.09 -0.03 0.11 -0.55 8.43 8.05 2dk1A20 GLY 7 HA2 0.20 0.09 0.53 -0.51 4.01 4.32 2dk1A20 GLY 7 HA3 0.26 0.04 0.22 -0.51 4.01 4.02 2dk1A20 ARG 8 H 0.20 0.13 0.08 -0.55 8.46 8.31 2dk1A20 ARG 8 HA 0.18 0.27 0.95 -0.75 4.34 4.98 2dk1A20 ARG 8 HB2 -0.12 -0.26 0.20 -0.04 1.90 1.68 2dk1A20 ARG 8 HB3 0.02 0.08 0.04 -0.04 1.80 1.89 2dk1A20 ARG 8 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 2dk1A20 ARG 8 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.58 2dk1A20 ARG 8 HD2 0.06 0.07 -0.30 -0.04 3.22 3.01 2dk1A20 ARG 8 HD3 0.06 0.17 -0.85 -0.04 3.22 2.56 2dk1A20 TRP 9 H 0.44 0.31 0.11 -0.55 7.97 8.28 2dk1A20 TRP 9 HA -0.01 0.33 0.98 -0.75 4.62 5.17 2dk1A20 TRP 9 HB2 0.01 -0.06 -0.06 -0.04 3.23 3.07 2dk1A20 TRP 9 HB3 -0.27 0.05 0.09 -0.04 3.23 3.06 2dk1A20 TRP 9 HD1 0.01 -0.15 -0.53 -0.04 7.22 6.51 2dk1A20 TRP 9 HE1 -0.05 -0.03 -0.09 -0.04 10.20 9.98 2dk1A20 TRP 9 HE3 -0.18 0.04 -0.36 -0.04 7.59 7.05 2dk1A20 TRP 9 HZ2 -0.08 -0.01 -0.09 -0.04 7.44 7.22 2dk1A20 TRP 9 HZ3 -0.11 0.01 -0.25 -0.04 7.13 6.74 2dk1A20 TRP 9 HH2 -0.10 -0.01 -0.19 -0.04 7.19 6.86 2dk1A20 VAL 10 H 0.32 0.32 0.25 -0.55 8.24 8.59 2dk1A20 VAL 10 HA 0.42 0.12 0.74 -0.75 4.13 4.65 2dk1A20 VAL 10 HB 0.15 0.10 -0.07 -0.04 2.12 2.26 2dk1A20 VAL 10 HG13 0.15 0.01 -0.10 -0.04 0.97 1.00 2dk1A20 VAL 10 HG23 0.27 -0.03 -0.16 -0.04 0.95 0.99 2dk1A20 GLU 11 H 0.38 0.15 0.15 -0.55 8.60 8.74 2dk1A20 GLU 11 HA 0.30 0.29 0.83 -0.75 4.29 4.96 2dk1A20 GLU 11 HB2 0.78 -0.06 0.04 -0.04 2.09 2.80 2dk1A20 GLU 11 HB3 0.28 -0.02 0.14 -0.04 1.99 2.36 2dk1A20 GLU 11 HG2 0.16 0.06 -0.16 -0.04 2.34 2.35 2dk1A20 GLU 11 HG3 0.24 0.08 -0.04 -0.04 2.34 2.58 2dk1A20 GLY 12 H -0.21 0.55 0.25 -0.55 8.43 8.48 2dk1A20 GLY 12 HA2 -0.00 0.17 0.76 -0.51 4.01 4.43 2dk1A20 GLY 12 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.81 2dk1A20 ILE 13 H 0.36 0.30 0.21 -0.55 8.25 8.56 2dk1A20 ILE 13 HA 0.28 0.27 0.65 -0.75 4.18 4.63 2dk1A20 ILE 13 HB 0.06 -0.01 -0.08 -0.04 1.89 1.82 2dk1A20 ILE 13 HG12 -0.13 -0.01 -0.71 -0.04 1.49 0.61 2dk1A20 ILE 13 HG13 -0.11 -0.00 -0.16 -0.04 1.21 0.90 2dk1A20 ILE 13 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.82 2dk1A20 ILE 13 HD13 -0.25 0.01 -0.27 -0.04 0.88 0.32 2dk1A20 THR 14 H 0.23 0.05 0.18 -0.55 8.28 8.19 2dk1A20 THR 14 HA -0.07 0.25 0.81 -0.75 4.39 4.63 2dk1A20 THR 14 HB 0.14 -0.05 0.18 -0.04 4.32 4.55 2dk1A20 THR 14 HG23 0.35 0.00 -0.10 -0.04 1.22 1.43 2dk1A20 SER 15 H 0.06 0.11 0.12 -0.55 8.46 8.20 2dk1A20 SER 15 HA 0.03 0.15 0.34 -0.75 4.49 4.26 2dk1A20 SER 15 HB2 0.04 0.00 0.17 -0.04 3.95 4.12 2dk1A20 SER 15 HB3 0.06 -0.12 0.16 -0.04 3.93 3.99 2dk1A20 GLU 16 H 0.11 0.02 0.01 -0.55 8.60 8.20 2dk1A20 GLU 16 HA 0.01 0.10 0.35 -0.75 4.29 3.99 2dk1A20 GLU 16 HB2 0.15 -0.01 0.10 -0.04 2.09 2.29 2dk1A20 GLU 16 HB3 0.09 -0.14 0.03 -0.04 1.99 1.94 2dk1A20 GLU 16 HG2 -0.27 0.03 -0.18 -0.04 2.34 1.88 2dk1A20 GLU 16 HG3 -0.05 0.05 0.01 -0.04 2.34 2.32 2dk1A20 GLY 17 H 0.03 -0.27 -0.22 -0.55 8.43 7.42 2dk1A20 GLY 17 HA2 0.01 0.15 0.15 -0.51 4.01 3.82 2dk1A20 GLY 17 HA3 -0.09 0.20 0.71 -0.51 4.01 4.33 2dk1A20 TYR 18 H 0.21 -0.12 0.11 -0.55 8.29 7.94 2dk1A20 TYR 18 HA 0.14 0.25 0.87 -0.75 4.56 5.07 2dk1A20 TYR 18 HB2 0.04 -0.13 0.09 -0.04 3.06 3.03 2dk1A20 TYR 18 HB3 -0.01 0.13 -0.09 -0.04 2.98 2.96 2dk1A20 TYR 18 HD2 -0.07 -0.06 -0.00 -0.04 7.15 6.97 2dk1A20 TYR 18 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 2dk1A20 HIS 19 H 0.40 0.17 0.14 -0.55 8.41 8.58 2dk1A20 HIS 19 HA 0.16 0.35 0.64 -0.75 4.63 5.02 2dk1A20 HIS 19 HB2 0.07 -0.05 0.21 -0.04 3.26 3.44 2dk1A20 HIS 19 HB3 0.08 0.05 0.07 -0.04 3.20 3.35 2dk1A20 HIS 19 HD2 0.09 -0.01 0.00 -0.04 6.97 7.00 2dk1A20 HIS 19 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2dk1A20 TYR 20 H 0.40 0.16 0.04 -0.55 8.29 8.34 2dk1A20 TYR 20 HA -0.12 0.27 0.89 -0.75 4.56 4.85 2dk1A20 TYR 20 HB2 0.09 0.01 -0.00 -0.04 3.06 3.11 2dk1A20 TYR 20 HB3 0.45 -0.03 -0.14 -0.04 2.98 3.21 2dk1A20 TYR 20 HD2 0.03 0.04 -0.28 -0.04 7.15 6.90 2dk1A20 TYR 20 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 2dk1A20 TYR 21 H 0.00 0.45 0.27 -0.55 8.29 8.46 2dk1A20 TYR 21 HA -0.22 0.29 1.05 -0.75 4.56 4.93 2dk1A20 TYR 21 HB2 -0.06 0.13 0.16 -0.04 3.06 3.25 2dk1A20 TYR 21 HB3 -0.28 -0.08 -0.01 -0.04 2.98 2.57 2dk1A20 TYR 21 HD2 -0.15 0.19 -0.19 -0.04 7.15 6.95 2dk1A20 TYR 21 HE2 0.18 -0.06 -0.17 -0.04 6.85 6.77 2dk1A20 TYR 22 H 0.11 0.47 0.33 -0.55 8.29 8.64 2dk1A20 TYR 22 HA 0.05 0.23 0.99 -0.75 4.56 5.07 2dk1A20 TYR 22 HB2 0.18 0.01 0.02 -0.04 3.06 3.23 2dk1A20 TYR 22 HB3 -0.06 0.04 0.10 -0.04 2.98 3.02 2dk1A20 TYR 22 HD2 -0.00 -0.02 -0.14 -0.04 7.15 6.94 2dk1A20 TYR 22 HE2 -0.06 -0.04 -0.14 -0.04 6.85 6.58 2dk1A20 ASP 23 H -1.49 0.50 0.28 -0.55 8.40 7.14 2dk1A20 ASP 23 HA -1.14 0.37 1.20 -0.75 4.63 4.30 2dk1A20 ASP 23 HB2 -1.02 0.11 0.12 -0.04 2.71 1.89 2dk1A20 ASP 23 HB3 -0.85 -0.31 0.10 -0.04 2.70 1.59 2dk1A20 LEU 24 H -0.48 0.35 0.15 -0.55 8.37 7.85 2dk1A20 LEU 24 HA -0.05 0.21 0.62 -0.75 4.35 4.38 2dk1A20 LEU 24 HB2 0.02 0.06 -0.06 -0.04 1.64 1.62 2dk1A20 LEU 24 HB3 0.23 0.03 -0.04 -0.04 1.64 1.82 2dk1A20 LEU 24 HG -0.12 -0.04 0.03 -0.04 1.64 1.47 2dk1A20 LEU 24 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2dk1A20 LEU 24 HD23 0.08 -0.00 -0.35 -0.04 0.89 0.58 2dk1A20 ILE 25 H -0.34 0.06 0.07 -0.55 8.25 7.48 2dk1A20 ILE 25 HA -0.11 0.09 0.35 -0.75 4.18 3.76 2dk1A20 ILE 25 HB -0.28 -0.17 0.14 -0.04 1.89 1.54 2dk1A20 ILE 25 HG12 -0.08 0.08 0.09 -0.04 1.49 1.54 2dk1A20 ILE 25 HG13 -0.13 0.03 0.13 -0.04 1.21 1.20 2dk1A20 ILE 25 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2dk1A20 ILE 25 HD13 -0.37 -0.05 0.20 -0.04 0.88 0.63 2dk1A20 SER 26 H -0.26 -0.22 -0.15 -0.55 8.46 7.29 2dk1A20 SER 26 HA -0.08 0.31 0.99 -0.75 4.49 4.95 2dk1A20 SER 26 HB2 -0.12 -0.11 -0.02 -0.04 3.95 3.65 2dk1A20 SER 26 HB3 -0.10 0.03 -0.14 -0.04 3.93 3.68 2dk1A20 GLY 27 H -0.32 -0.31 -0.01 -0.55 8.43 7.25 2dk1A20 GLY 27 HA2 -0.25 0.34 0.41 -0.51 4.01 4.01 2dk1A20 GLY 27 HA3 -0.04 0.20 0.93 -0.51 4.01 4.58 2dk1A20 ALA 28 H -0.53 -0.08 0.23 -0.55 8.40 7.47 2dk1A20 ALA 28 HA -0.15 0.26 0.85 -0.75 4.34 4.55 2dk1A20 ALA 28 HB3 -0.27 0.00 0.07 -0.04 1.41 1.17 2dk1A20 SER 29 H -0.09 0.27 0.21 -0.55 8.46 8.31 2dk1A20 SER 29 HA 0.02 0.24 0.84 -0.75 4.49 4.83 2dk1A20 SER 29 HB2 -0.18 -0.00 0.01 -0.04 3.95 3.74 2dk1A20 SER 29 HB3 0.02 0.07 -0.08 -0.04 3.93 3.90 2dk1A20 GLN 30 H 0.08 0.64 0.30 -0.55 8.47 8.95 2dk1A20 GLN 30 HA -0.32 0.05 0.60 -0.75 4.36 3.93 2dk1A20 GLN 30 HB2 0.07 0.07 0.01 -0.04 2.15 2.25 2dk1A20 GLN 30 HB3 0.26 -0.00 -0.18 -0.04 2.02 2.06 2dk1A20 GLN 30 HG2 0.00 0.45 -0.45 -0.04 2.40 2.35 2dk1A20 GLN 30 HG3 0.02 -0.32 0.04 -0.04 2.39 2.09 2dk1A20 GLN 30 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.85 2dk1A20 GLN 30 HE22 0.04 0.04 -0.02 -0.04 7.69 7.70 2dk1A20 TRP 31 H -0.12 0.07 0.16 -0.55 7.97 7.53 2dk1A20 TRP 31 HA -0.00 0.09 0.68 -0.75 4.62 4.64 2dk1A20 TRP 31 HB2 0.00 -0.06 0.16 -0.04 3.23 3.29 2dk1A20 TRP 31 HB3 -0.03 0.05 0.05 -0.04 3.23 3.26 2dk1A20 TRP 31 HD1 -0.01 0.01 0.05 -0.04 7.22 7.24 2dk1A20 TRP 31 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.15 2dk1A20 TRP 31 HE3 0.02 0.08 -0.05 -0.04 7.59 7.60 2dk1A20 TRP 31 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.33 2dk1A20 TRP 31 HZ3 0.04 -0.02 -0.12 -0.04 7.13 6.99 2dk1A20 TRP 31 HH2 -0.09 -0.05 -0.03 -0.04 7.19 6.98 2dk1A20 GLU 32 H 0.22 -0.05 0.08 -0.55 8.60 8.30 2dk1A20 GLU 32 HA 0.16 0.07 0.31 -0.75 4.29 4.07 2dk1A20 GLU 32 HB2 0.04 -0.05 0.00 -0.04 2.09 2.04 2dk1A20 GLU 32 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 2dk1A20 GLU 32 HG2 0.07 0.04 0.06 -0.04 2.34 2.46 2dk1A20 GLU 32 HG3 0.12 -0.07 0.07 -0.04 2.34 2.43 2dk1A20 LYS 33 H 0.04 0.10 0.11 -0.55 8.42 8.11 2dk1A20 LYS 33 HA -0.40 0.24 0.71 -0.75 4.32 4.12 2dk1A20 LYS 33 HB2 0.07 0.00 0.05 -0.04 1.87 1.96 2dk1A20 LYS 33 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 2dk1A20 LYS 33 HG2 -0.28 0.06 -0.07 -0.04 1.46 1.13 2dk1A20 LYS 33 HG3 -0.46 0.01 -0.04 -0.04 1.46 0.93 2dk1A20 LYS 33 HD2 -0.01 -0.00 -0.12 -0.04 1.69 1.52 2dk1A20 LYS 33 HD3 0.09 -0.02 -0.21 -0.04 1.68 1.49 2dk1A20 LYS 33 HE2 0.15 0.02 -0.04 -0.04 2.99 3.08 2dk1A20 LYS 33 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 2dk1A20 PRO 34 HA -0.38 0.06 0.47 -0.51 4.44 4.08 2dk1A20 PRO 34 HB2 -0.93 0.03 -0.15 -0.04 2.28 1.18 2dk1A20 PRO 34 HB3 -1.16 0.04 -0.04 -0.04 2.02 0.82 2dk1A20 PRO 34 HG2 -1.82 -0.05 -0.03 -0.04 2.03 0.09 2dk1A20 PRO 34 HG3 -3.17 0.08 -0.06 -0.04 2.03 -1.16 2dk1A20 PRO 34 HD2 -1.05 0.02 0.14 -0.04 3.68 2.75 2dk1A20 PRO 34 HD3 -0.85 0.41 0.20 -0.04 3.65 3.37 2dk1A20 GLU 35 H -0.17 0.13 0.13 -0.55 8.60 8.14 2dk1A20 GLU 35 HA -0.09 0.06 0.35 -0.75 4.29 3.86 2dk1A20 GLU 35 HB2 -0.07 -0.01 0.18 -0.04 2.09 2.15 2dk1A20 GLU 35 HB3 -0.05 -0.01 0.17 -0.04 1.99 2.06 2dk1A20 GLU 35 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 2dk1A20 GLU 35 HG3 -0.04 0.04 0.03 -0.04 2.34 2.32 2dk1A20 GLY 36 H -0.06 0.22 0.22 -0.55 8.43 8.26 2dk1A20 GLY 36 HA2 -0.02 0.03 0.35 -0.51 4.01 3.87 2dk1A20 GLY 36 HA3 -0.02 0.02 0.71 -0.51 4.01 4.21 2dk1A20 PHE 37 H -0.06 0.51 0.03 -0.55 8.34 8.28 2dk1A20 PHE 37 HA -0.12 0.01 0.26 -0.75 4.62 4.02 2dk1A20 PHE 37 HB2 -0.47 0.08 0.10 -0.04 3.15 2.82 2dk1A20 PHE 37 HB3 -0.33 -0.01 -0.08 -0.04 3.06 2.60 2dk1A20 PHE 37 HD2 -0.30 -0.00 -0.09 -0.04 7.28 6.85 2dk1A20 PHE 37 HE2 -0.06 0.04 -0.42 -0.04 7.38 6.91 2dk1A20 PHE 37 HZ 0.12 -0.09 -0.18 -0.04 7.32 7.14 2dk1A20 GLN 38 H -1.17 0.09 -0.04 -0.55 8.47 6.80 2dk1A20 GLN 38 HA -0.21 0.08 0.44 -0.75 4.36 3.92 2dk1A20 GLN 38 HB2 -0.16 0.05 -0.26 -0.04 2.15 1.73 2dk1A20 GLN 38 HB3 -0.17 -0.05 0.06 -0.04 2.02 1.82 2dk1A20 GLN 38 HG2 -0.09 -0.02 0.04 -0.04 2.40 2.28 2dk1A20 GLN 38 HG3 -0.08 0.09 -0.05 -0.04 2.39 2.31 2dk1A20 GLN 38 HE21 -0.06 -0.02 -0.16 -0.04 6.97 6.68 2dk1A20 GLN 38 HE22 -0.05 0.05 -0.11 -0.04 7.69 7.54 2dk1A20 GLY 39 H -0.22 0.19 0.04 -0.55 8.43 7.90 2dk1A20 GLY 39 HA2 -0.22 0.15 0.87 -0.51 4.01 4.29 2dk1A20 GLY 39 HA3 -0.07 -0.00 0.30 -0.51 4.01 3.73 2dk1A20 ASP 40 H -0.06 0.28 0.19 -0.55 8.40 8.26 2dk1A20 ASP 40 HA -0.00 0.18 0.82 -0.75 4.63 4.88 2dk1A20 ASP 40 HB2 -0.05 -0.02 -0.17 -0.04 2.71 2.44 2dk1A20 ASP 40 HB3 -0.02 0.09 -0.16 -0.04 2.70 2.57 2dk1A20 LEU 41 H 0.01 0.23 0.15 -0.55 8.37 8.21 2dk1A20 LEU 41 HA 0.01 0.16 0.96 -0.75 4.35 4.73 2dk1A20 LEU 41 HB2 0.03 0.01 -0.06 -0.04 1.64 1.59 2dk1A20 LEU 41 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 2dk1A20 LEU 41 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 2dk1A20 LEU 41 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2dk1A20 LEU 41 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2dk1A20 LYS 42 H 0.01 0.11 0.11 -0.55 8.42 8.09 2dk1A20 LYS 42 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 2dk1A20 LYS 42 HB2 0.01 -0.07 -0.28 -0.04 1.87 1.49 2dk1A20 LYS 42 HB3 0.00 0.15 0.37 -0.04 1.79 2.27 2dk1A20 LYS 42 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2dk1A20 LYS 42 HG3 0.00 -0.01 0.00 -0.04 1.46 1.42 2dk1A20 LYS 42 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2dk1A20 LYS 42 HD3 0.00 0.04 0.03 -0.04 1.68 1.72 2dk1A20 LYS 42 HE2 -0.00 -0.02 -0.20 -0.04 2.99 2.72 2dk1A20 LYS 42 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2dk1A20 LYS 43 H -0.00 0.19 0.05 -0.55 8.42 8.11 2dk1A20 LYS 43 HA -0.01 0.09 0.52 -0.75 4.32 4.17 2dk1A20 LYS 43 HB2 -0.01 0.04 -0.60 -0.04 1.87 1.27 2dk1A20 LYS 43 HB3 -0.01 -0.03 -0.14 -0.04 1.79 1.57 2dk1A20 LYS 43 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 2dk1A20 LYS 43 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 2dk1A20 LYS 43 HD2 -0.01 -0.03 -0.44 -0.04 1.69 1.17 2dk1A20 LYS 43 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2dk1A20 LYS 43 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2dk1A20 LYS 43 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2dk1A20 THR 44 H -0.00 0.18 0.08 -0.55 8.28 7.99 2dk1A20 THR 44 HA -0.00 0.08 0.75 -0.75 4.39 4.47 2dk1A20 THR 44 HB -0.00 0.09 0.07 -0.04 4.32 4.43 2dk1A20 THR 44 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.16 2dk1A20 SER 45 H -0.00 0.15 0.19 -0.55 8.46 8.25 2dk1A20 SER 45 HA -0.00 0.14 0.64 -0.75 4.49 4.51 2dk1A20 SER 45 HB2 -0.00 -0.14 0.07 -0.04 3.95 3.84 2dk1A20 SER 45 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 2dk1A20 GLY 46 H -0.00 0.01 0.08 -0.55 8.43 7.97 2dk1A20 GLY 46 HA2 0.00 0.22 0.85 -0.51 4.01 4.57 2dk1A20 GLY 46 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 2dk1A20 PRO 47 HA 0.00 0.17 0.55 -0.51 4.44 4.65 2dk1A20 PRO 47 HB2 0.00 0.06 -0.10 -0.04 2.28 2.20 2dk1A20 PRO 47 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 2dk1A20 PRO 47 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 2dk1A20 PRO 47 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dk1A20 PRO 47 HD2 0.00 -0.05 0.25 -0.04 3.68 3.84 2dk1A20 PRO 47 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2dk1A20 SER 48 H 0.00 -0.03 0.02 -0.55 8.46 7.91 2dk1A20 SER 48 HA 0.01 -0.09 0.36 -0.75 4.49 4.01 2dk1A20 SER 48 HB2 0.00 -0.12 -0.18 -0.04 3.95 3.61 2dk1A20 SER 48 HB3 0.01 0.25 -0.04 -0.04 3.93 4.11 2dk1A20 SER 49 H 0.01 -0.04 0.01 -0.55 8.46 7.89 2dk1A20 SER 49 HA 0.01 -0.05 0.29 -0.75 4.49 3.99 2dk1A20 SER 49 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 2dk1A20 SER 49 HB3 0.02 -0.07 -0.17 -0.04 3.93 3.67 2dk1A20 GLY 50 H 0.01 0.04 0.02 -0.55 8.43 7.96 2dk1A20 GLY 50 HA2 0.01 0.28 0.45 -0.51 4.01 4.23 2dk1A20 GLY 50 HA3 0.01 0.03 0.11 -0.51 4.01 3.65