============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 19 1.040 17.832 6.685 -1.167 -99.200 -91.000 TRP6 19 1.020 16.740 6.290 -3.220 -99.200 -91.000 PHE 33 1.000 -4.110 0.926 -2.751 -99.200 -91.000 HIS 73 0.900 7.186 3.730 -26.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dklA4 GLY 1 HA2 0.00 -0.14 0.21 -0.51 4.01 3.58 2dklA4 GLY 1 HA3 0.00 0.01 0.15 -0.51 4.01 3.67 2dklA4 SER 2 H 0.01 0.03 0.09 -0.55 8.46 8.04 2dklA4 SER 2 HA 0.01 0.16 0.59 -0.75 4.49 4.49 2dklA4 SER 2 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2dklA4 SER 2 HB3 0.01 -0.09 0.15 -0.04 3.93 3.96 2dklA4 SER 3 H 0.01 -0.02 0.06 -0.55 8.46 7.96 2dklA4 SER 3 HA 0.01 0.01 0.40 -0.75 4.49 4.15 2dklA4 SER 3 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2dklA4 SER 3 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2dklA4 GLY 4 H 0.01 0.06 0.05 -0.55 8.43 8.01 2dklA4 GLY 4 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2dklA4 GLY 4 HA3 0.01 0.18 0.46 -0.51 4.01 4.15 2dklA4 SER 5 H 0.02 0.25 0.19 -0.55 8.46 8.36 2dklA4 SER 5 HA 0.03 0.15 0.66 -0.75 4.49 4.58 2dklA4 SER 5 HB2 0.02 -0.05 -0.06 -0.04 3.95 3.81 2dklA4 SER 5 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 2dklA4 SER 6 H 0.04 0.26 0.20 -0.55 8.46 8.41 2dklA4 SER 6 HA 0.02 0.15 0.62 -0.75 4.49 4.53 2dklA4 SER 6 HB2 0.03 0.09 -0.28 -0.04 3.95 3.74 2dklA4 SER 6 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.81 2dklA4 GLY 7 H 0.02 0.18 0.10 -0.55 8.43 8.18 2dklA4 GLY 7 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 2dklA4 GLY 7 HA3 0.04 0.21 0.79 -0.51 4.01 4.54 2dklA4 GLY 8 H -0.05 -0.00 0.17 -0.55 8.43 8.00 2dklA4 GLY 8 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 2dklA4 GLY 8 HA3 -0.02 0.20 0.74 -0.51 4.01 4.42 2dklA4 MET 9 H -0.11 0.05 0.19 -0.55 8.47 8.06 2dklA4 MET 9 HA -0.06 0.24 1.00 -0.75 4.52 4.94 2dklA4 MET 9 HB2 -0.14 -0.02 0.17 -0.04 2.15 2.13 2dklA4 MET 9 HB3 -0.09 0.06 0.03 -0.04 2.03 1.99 2dklA4 MET 9 HG2 -0.05 -0.14 -0.31 -0.04 2.63 2.09 2dklA4 MET 9 HG3 -0.06 0.03 -0.03 -0.04 2.56 2.46 2dklA4 MET 9 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 2dklA4 LYS 10 H -0.06 0.23 0.06 -0.55 8.42 8.10 2dklA4 LYS 10 HA -0.10 0.14 0.52 -0.75 4.32 4.13 2dklA4 LYS 10 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 2dklA4 LYS 10 HB3 -0.05 0.02 0.24 -0.04 1.79 1.96 2dklA4 LYS 10 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 2dklA4 LYS 10 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 2dklA4 LYS 10 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.51 2dklA4 LYS 10 HD3 -0.05 -0.13 -0.13 -0.04 1.68 1.33 2dklA4 LYS 10 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 2dklA4 LYS 10 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2dklA4 THR 11 H -0.14 0.36 -0.82 -0.55 8.28 7.13 2dklA4 THR 11 HA -0.07 0.15 0.85 -0.75 4.39 4.57 2dklA4 THR 11 HB -0.12 -0.02 0.14 -0.04 4.32 4.28 2dklA4 THR 11 HG23 -0.05 0.05 -0.02 -0.04 1.22 1.16 2dklA4 SER 12 H -0.07 0.19 -0.03 -0.55 8.46 8.01 2dklA4 SER 12 HA -0.09 -0.02 0.29 -0.75 4.49 3.91 2dklA4 SER 12 HB2 -0.03 0.01 0.04 -0.04 3.95 3.92 2dklA4 SER 12 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2dklA4 GLY 13 H -0.02 0.01 0.11 -0.55 8.43 7.98 2dklA4 GLY 13 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 2dklA4 GLY 13 HA3 0.00 0.25 0.76 -0.51 4.01 4.51 2dklA4 LYS 14 H 0.13 0.14 0.11 -0.55 8.42 8.24 2dklA4 LYS 14 HA 0.60 0.06 0.69 -0.75 4.32 4.91 2dklA4 LYS 14 HB2 0.16 0.03 0.18 -0.04 1.87 2.20 2dklA4 LYS 14 HB3 0.27 0.03 0.01 -0.04 1.79 2.06 2dklA4 LYS 14 HG2 0.35 0.02 0.02 -0.04 1.46 1.81 2dklA4 LYS 14 HG3 0.27 -0.09 0.01 -0.04 1.46 1.61 2dklA4 LYS 14 HD2 0.10 0.01 0.02 -0.04 1.69 1.79 2dklA4 LYS 14 HD3 0.09 0.01 0.05 -0.04 1.68 1.80 2dklA4 LYS 14 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 2dklA4 LYS 14 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dklA4 GLN 15 H 0.26 0.21 0.23 -0.55 8.47 8.63 2dklA4 GLN 15 HA 0.10 0.17 0.62 -0.75 4.36 4.50 2dklA4 GLN 15 HB2 -0.00 -0.06 0.15 -0.04 2.15 2.20 2dklA4 GLN 15 HB3 0.06 -0.02 0.02 -0.04 2.02 2.04 2dklA4 GLN 15 HG2 0.00 -0.01 0.00 -0.04 2.40 2.35 2dklA4 GLN 15 HG3 -0.01 0.07 -0.15 -0.04 2.39 2.25 2dklA4 GLN 15 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 2dklA4 GLN 15 HE22 -0.07 -0.05 0.01 -0.04 7.69 7.54 2dklA4 ASP 16 H 0.76 0.11 0.13 -0.55 8.40 8.85 2dklA4 ASP 16 HA 0.12 0.26 0.68 -0.75 4.63 4.95 2dklA4 ASP 16 HB2 0.40 -0.06 0.01 -0.04 2.71 3.02 2dklA4 ASP 16 HB3 0.13 -0.16 0.14 -0.04 2.70 2.76 2dklA4 GLU 17 H -0.02 0.22 0.17 -0.55 8.60 8.42 2dklA4 GLU 17 HA -0.35 0.18 0.69 -0.75 4.29 4.06 2dklA4 GLU 17 HB2 -0.14 0.06 0.07 -0.04 2.09 2.05 2dklA4 GLU 17 HB3 -0.08 0.07 0.08 -0.04 1.99 2.01 2dklA4 GLU 17 HG2 -0.08 0.02 -0.17 -0.04 2.34 2.08 2dklA4 GLU 17 HG3 -0.06 0.09 -0.01 -0.04 2.34 2.32 2dklA4 ALA 18 H -0.05 0.06 0.05 -0.55 8.40 7.92 2dklA4 ALA 18 HA -0.06 0.14 0.40 -0.75 4.34 4.06 2dklA4 ALA 18 HB3 0.03 0.03 0.07 -0.04 1.41 1.51 2dklA4 TRP 19 H 0.15 0.05 -0.22 -0.55 7.97 7.40 2dklA4 TRP 19 HA 0.00 0.13 0.38 -0.75 4.62 4.38 2dklA4 TRP 19 HB2 0.00 0.04 0.09 -0.04 3.23 3.31 2dklA4 TRP 19 HB3 0.00 -0.02 0.08 -0.04 3.23 3.25 2dklA4 TRP 19 HD1 0.00 -0.15 0.08 -0.04 7.22 7.12 2dklA4 TRP 19 HE1 0.00 -0.26 0.23 -0.04 10.20 10.13 2dklA4 TRP 19 HE3 0.00 -0.04 -0.37 -0.04 7.59 7.15 2dklA4 TRP 19 HZ2 0.00 -0.04 -0.01 -0.04 7.44 7.35 2dklA4 TRP 19 HZ3 0.00 -0.00 -0.03 -0.04 7.13 7.07 2dklA4 TRP 19 HH2 0.00 0.01 -0.03 -0.04 7.19 7.14 2dklA4 ILE 20 H -1.29 0.09 -0.54 -0.55 8.25 5.97 2dklA4 ILE 20 HA -1.60 0.02 0.41 -0.75 4.18 2.26 2dklA4 ILE 20 HB -0.71 0.21 0.21 -0.04 1.89 1.56 2dklA4 ILE 20 HG12 -2.05 -0.04 0.06 -0.04 1.49 -0.57 2dklA4 ILE 20 HG13 -2.54 0.11 0.17 -0.04 1.21 -1.09 2dklA4 ILE 20 HG23 -0.41 -0.01 -0.10 -0.04 0.93 0.38 2dklA4 ILE 20 HD13 -0.32 0.01 0.02 -0.04 0.88 0.55 2dklA4 MET 21 H -0.30 0.50 -0.09 -0.55 8.47 8.03 2dklA4 MET 21 HA -0.12 -0.01 0.32 -0.75 4.52 3.96 2dklA4 MET 21 HB2 -0.09 -0.02 0.13 -0.04 2.15 2.13 2dklA4 MET 21 HB3 -0.07 0.29 0.18 -0.04 2.03 2.39 2dklA4 MET 21 HG2 -0.03 0.01 -0.01 -0.04 2.63 2.55 2dklA4 MET 21 HG3 -0.02 -0.01 -0.26 -0.04 2.56 2.23 2dklA4 MET 21 HE3 -0.04 -0.00 -0.00 -0.04 2.10 2.01 2dklA4 SER 22 H -0.02 0.31 -0.48 -0.55 8.46 7.72 2dklA4 SER 22 HA 0.03 -0.01 0.36 -0.75 4.49 4.11 2dklA4 SER 22 HB2 0.16 0.29 0.18 -0.04 3.95 4.53 2dklA4 SER 22 HB3 0.09 -0.06 0.01 -0.04 3.93 3.93 2dklA4 ARG 23 H 0.03 0.44 -0.05 -0.55 8.46 8.33 2dklA4 ARG 23 HA 0.09 -0.03 0.37 -0.75 4.34 4.02 2dklA4 ARG 23 HB2 -0.06 0.18 0.19 -0.04 1.90 2.17 2dklA4 ARG 23 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2dklA4 ARG 23 HG2 0.27 -0.04 0.09 -0.04 1.67 1.95 2dklA4 ARG 23 HG3 0.19 0.04 0.16 -0.04 1.67 2.02 2dklA4 ARG 23 HD2 0.57 -0.03 0.01 -0.04 3.22 3.73 2dklA4 ARG 23 HD3 0.09 0.00 0.03 -0.04 3.22 3.29 2dklA4 LEU 24 H -0.04 0.32 -0.17 -0.55 8.37 7.93 2dklA4 LEU 24 HA 0.00 -0.03 0.36 -0.75 4.35 3.93 2dklA4 LEU 24 HB2 -0.03 0.18 0.06 -0.04 1.64 1.81 2dklA4 LEU 24 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 2dklA4 LEU 24 HG -0.07 0.02 0.01 -0.04 1.64 1.56 2dklA4 LEU 24 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2dklA4 LEU 24 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2dklA4 ILE 25 H 0.01 0.40 -0.35 -0.55 8.25 7.76 2dklA4 ILE 25 HA 0.03 -0.00 0.43 -0.75 4.18 3.88 2dklA4 ILE 25 HB 0.03 0.11 0.20 -0.04 1.89 2.19 2dklA4 ILE 25 HG12 0.00 0.25 0.01 -0.04 1.49 1.72 2dklA4 ILE 25 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.99 2dklA4 ILE 25 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 2dklA4 ILE 25 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.58 2dklA4 LYS 26 H 0.04 0.77 0.07 -0.55 8.42 8.74 2dklA4 LYS 26 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 2dklA4 LYS 26 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 2dklA4 LYS 26 HB3 0.04 0.17 0.18 -0.04 1.79 2.15 2dklA4 LYS 26 HG2 0.03 0.02 -0.28 -0.04 1.46 1.19 2dklA4 LYS 26 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.37 2dklA4 LYS 26 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 2dklA4 LYS 26 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2dklA4 LYS 26 HE2 0.05 0.05 0.01 -0.04 2.99 3.06 2dklA4 LYS 26 HE3 0.03 0.00 -0.05 -0.04 2.99 2.94 2dklA4 GLN 27 H 0.03 0.41 -0.17 -0.55 8.47 8.20 2dklA4 GLN 27 HA 0.02 0.00 0.32 -0.75 4.36 3.95 2dklA4 GLN 27 HB2 0.03 0.18 0.10 -0.04 2.15 2.42 2dklA4 GLN 27 HB3 0.04 -0.04 -0.03 -0.04 2.02 1.94 2dklA4 GLN 27 HG2 0.03 0.02 0.04 -0.04 2.40 2.46 2dklA4 GLN 27 HG3 0.02 -0.05 0.01 -0.04 2.39 2.34 2dklA4 GLN 27 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2dklA4 GLN 27 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2dklA4 LEU 28 H 0.05 0.36 -0.43 -0.55 8.37 7.81 2dklA4 LEU 28 HA 0.13 0.01 0.58 -0.75 4.35 4.32 2dklA4 LEU 28 HB2 0.09 0.20 0.26 -0.04 1.64 2.14 2dklA4 LEU 28 HB3 0.22 -0.03 -0.01 -0.04 1.64 1.77 2dklA4 LEU 28 HG 0.23 -0.05 0.02 -0.04 1.64 1.81 2dklA4 LEU 28 HD13 0.07 0.03 -0.02 -0.04 0.93 0.96 2dklA4 LEU 28 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 2dklA4 THR 29 H 0.05 0.68 0.15 -0.55 8.28 8.62 2dklA4 THR 29 HA 0.02 0.26 0.40 -0.75 4.39 4.32 2dklA4 THR 29 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 2dklA4 THR 29 HG23 0.04 -0.04 -0.07 -0.04 1.22 1.10 2dklA4 ASP 30 H -0.00 0.52 -0.58 -0.55 8.40 7.79 2dklA4 ASP 30 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 2dklA4 ASP 30 HB2 -0.00 -0.04 -0.00 -0.04 2.71 2.62 2dklA4 ASP 30 HB3 -0.01 0.14 0.04 -0.04 2.70 2.82 2dklA4 MET 31 H -0.07 0.34 -0.03 -0.55 8.47 8.17 2dklA4 MET 31 HA -0.13 -0.01 0.42 -0.75 4.52 4.04 2dklA4 MET 31 HB2 -0.33 -0.03 0.23 -0.04 2.15 1.97 2dklA4 MET 31 HB3 -0.27 -0.04 0.02 -0.04 2.03 1.70 2dklA4 MET 31 HG2 -0.01 0.27 0.27 -0.04 2.63 3.12 2dklA4 MET 31 HG3 0.09 -0.14 0.10 -0.04 2.56 2.58 2dklA4 MET 31 HE3 0.06 -0.05 0.01 -0.04 2.10 2.08 2dklA4 GLY 32 H -0.48 0.17 -0.02 -0.55 8.43 7.55 2dklA4 GLY 32 HA2 -0.22 0.08 0.18 -0.51 4.01 3.54 2dklA4 GLY 32 HA3 -0.41 0.07 0.63 -0.51 4.01 3.79 2dklA4 PHE 33 H -0.22 0.19 0.04 -0.55 8.34 7.80 2dklA4 PHE 33 HA 0.00 0.24 0.91 -0.75 4.62 5.02 2dklA4 PHE 33 HB2 0.00 -0.07 -0.08 -0.04 3.15 2.96 2dklA4 PHE 33 HB3 0.00 0.01 0.04 -0.04 3.06 3.07 2dklA4 PHE 33 HD2 0.00 0.03 -0.07 -0.04 7.28 7.21 2dklA4 PHE 33 HE2 0.00 0.02 -0.06 -0.04 7.38 7.29 2dklA4 PHE 33 HZ 0.00 0.02 -0.06 -0.04 7.32 7.23 2dklA4 PRO 34 HA 0.05 0.11 0.45 -0.51 4.44 4.54 2dklA4 PRO 34 HB2 0.04 -0.16 0.05 -0.04 2.28 2.17 2dklA4 PRO 34 HB3 0.04 0.10 0.11 -0.04 2.02 2.24 2dklA4 PRO 34 HG2 0.06 -0.04 0.09 -0.04 2.03 2.09 2dklA4 PRO 34 HG3 0.06 0.11 0.09 -0.04 2.03 2.24 2dklA4 PRO 34 HD2 0.19 0.10 0.23 -0.04 3.68 4.16 2dklA4 PRO 34 HD3 0.12 0.24 0.16 -0.04 3.65 4.14 2dklA4 ARG 35 H 0.04 0.18 0.16 -0.55 8.46 8.29 2dklA4 ARG 35 HA 0.04 0.10 0.39 -0.75 4.34 4.12 2dklA4 ARG 35 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 2dklA4 ARG 35 HB3 0.03 0.05 0.09 -0.04 1.80 1.92 2dklA4 ARG 35 HG2 0.02 -0.11 0.11 -0.04 1.67 1.66 2dklA4 ARG 35 HG3 0.02 0.05 -0.15 -0.04 1.67 1.55 2dklA4 ARG 35 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 2dklA4 ARG 35 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2dklA4 GLU 36 H 0.03 0.02 -0.24 -0.55 8.60 7.86 2dklA4 GLU 36 HA 0.01 0.07 0.31 -0.75 4.29 3.93 2dklA4 GLU 36 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2dklA4 GLU 36 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2dklA4 GLU 36 HG2 0.01 -0.05 0.03 -0.04 2.34 2.30 2dklA4 GLU 36 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2dklA4 PRO 37 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2dklA4 PRO 37 HB2 -0.04 0.06 -0.06 -0.04 2.28 2.20 2dklA4 PRO 37 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2dklA4 PRO 37 HG2 0.03 0.13 0.06 -0.04 2.03 2.21 2dklA4 PRO 37 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2dklA4 PRO 37 HD2 0.03 0.02 -0.42 -0.04 3.68 3.28 2dklA4 PRO 37 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 2dklA4 ALA 38 H 0.02 0.42 -0.14 -0.55 8.40 8.16 2dklA4 ALA 38 HA -0.00 -0.02 0.25 -0.75 4.34 3.81 2dklA4 ALA 38 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2dklA4 GLU 39 H 0.01 0.31 -0.98 -0.55 8.60 7.39 2dklA4 GLU 39 HA -0.01 0.03 0.56 -0.75 4.29 4.13 2dklA4 GLU 39 HB2 0.00 -0.03 0.03 -0.04 2.09 2.06 2dklA4 GLU 39 HB3 0.00 0.20 0.18 -0.04 1.99 2.34 2dklA4 GLU 39 HG2 -0.01 0.00 -0.27 -0.04 2.34 2.03 2dklA4 GLU 39 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18 2dklA4 GLU 40 H -0.01 0.38 0.17 -0.55 8.60 8.60 2dklA4 GLU 40 HA -0.01 0.01 0.38 -0.75 4.29 3.91 2dklA4 GLU 40 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.21 2dklA4 GLU 40 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2dklA4 GLU 40 HG2 -0.00 0.22 0.20 -0.04 2.34 2.71 2dklA4 GLU 40 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2dklA4 ALA 41 H -0.02 0.60 -0.09 -0.55 8.40 8.34 2dklA4 ALA 41 HA -0.03 0.05 0.29 -0.75 4.34 3.90 2dklA4 ALA 41 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.29 2dklA4 LEU 42 H -0.02 0.36 -0.25 -0.55 8.37 7.91 2dklA4 LEU 42 HA -0.02 -0.07 0.32 -0.75 4.35 3.82 2dklA4 LEU 42 HB2 -0.02 0.25 0.19 -0.04 1.64 2.01 2dklA4 LEU 42 HB3 -0.03 -0.13 -0.00 -0.04 1.64 1.44 2dklA4 LEU 42 HG -0.01 0.14 0.12 -0.04 1.64 1.85 2dklA4 LEU 42 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 2dklA4 LEU 42 HD23 -0.02 -0.05 -0.15 -0.04 0.89 0.64 2dklA4 LYS 43 H -0.02 0.60 -0.33 -0.55 8.42 8.12 2dklA4 LYS 43 HA -0.03 -0.06 0.39 -0.75 4.32 3.87 2dklA4 LYS 43 HB2 -0.02 0.30 0.18 -0.04 1.87 2.29 2dklA4 LYS 43 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.71 2dklA4 LYS 43 HG2 -0.02 0.10 0.05 -0.04 1.46 1.55 2dklA4 LYS 43 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 2dklA4 LYS 43 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2dklA4 LYS 43 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.56 2dklA4 LYS 43 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2dklA4 LYS 43 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2dklA4 SER 44 H -0.02 0.60 -0.17 -0.55 8.46 8.32 2dklA4 SER 44 HA -0.02 0.09 0.77 -0.75 4.49 4.58 2dklA4 SER 44 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 2dklA4 SER 44 HB3 -0.02 -0.07 0.11 -0.04 3.93 3.91 2dklA4 ASN 45 H -0.02 0.47 -0.11 -0.55 8.53 8.32 2dklA4 ASN 45 HA -0.02 0.17 0.70 -0.75 4.76 4.86 2dklA4 ASN 45 HB2 -0.02 -0.05 -0.06 -0.04 2.88 2.70 2dklA4 ASN 45 HB3 -0.02 -0.12 0.13 -0.04 2.79 2.73 2dklA4 ASN 45 HD21 -0.03 0.06 -0.19 -0.04 7.03 6.83 2dklA4 ASN 45 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.54 2dklA4 ASN 46 H -0.02 0.22 -0.65 -0.55 8.53 7.53 2dklA4 ASN 46 HA -0.02 0.05 0.25 -0.75 4.76 4.28 2dklA4 ASN 46 HB2 -0.02 0.05 -0.02 -0.04 2.88 2.85 2dklA4 ASN 46 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.80 2dklA4 ASN 46 HD21 -0.01 -0.00 -0.25 -0.04 7.03 6.72 2dklA4 ASN 46 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 2dklA4 MET 47 H -0.03 0.64 -0.21 -0.55 8.47 8.33 2dklA4 MET 47 HA -0.03 -0.06 0.23 -0.75 4.52 3.90 2dklA4 MET 47 HB2 -0.04 0.15 -0.21 -0.04 2.15 2.01 2dklA4 MET 47 HB3 -0.05 -0.07 0.18 -0.04 2.03 2.05 2dklA4 MET 47 HG2 -0.06 -0.03 -0.06 -0.04 2.63 2.43 2dklA4 MET 47 HG3 -0.06 -0.03 -0.03 -0.04 2.56 2.40 2dklA4 MET 47 HE3 -0.04 -0.03 -0.28 -0.04 2.10 1.70 2dklA4 ASN 48 H -0.02 0.17 -0.17 -0.55 8.53 7.96 2dklA4 ASN 48 HA -0.01 0.14 0.99 -0.75 4.76 5.12 2dklA4 ASN 48 HB2 -0.02 0.17 0.14 -0.04 2.88 3.13 2dklA4 ASN 48 HB3 -0.01 -0.28 -0.01 -0.04 2.79 2.44 2dklA4 ASN 48 HD21 -0.01 -0.13 -0.02 -0.04 7.03 6.83 2dklA4 ASN 48 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2dklA4 LEU 49 H -0.01 0.23 0.13 -0.55 8.37 8.18 2dklA4 LEU 49 HA 0.00 0.14 0.47 -0.75 4.35 4.21 2dklA4 LEU 49 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 2dklA4 LEU 49 HB3 0.01 -0.09 0.18 -0.04 1.64 1.70 2dklA4 LEU 49 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 2dklA4 LEU 49 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2dklA4 LEU 49 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 2dklA4 ASP 50 H 0.00 0.14 0.07 -0.55 8.40 8.07 2dklA4 ASP 50 HA 0.01 0.07 0.35 -0.75 4.63 4.30 2dklA4 ASP 50 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.73 2dklA4 ASP 50 HB3 -0.00 0.08 -0.04 -0.04 2.70 2.70 2dklA4 GLN 51 H -0.01 0.01 -0.50 -0.55 8.47 7.42 2dklA4 GLN 51 HA -0.02 0.07 0.35 -0.75 4.36 4.01 2dklA4 GLN 51 HB2 -0.02 0.02 0.02 -0.04 2.15 2.14 2dklA4 GLN 51 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.95 2dklA4 GLN 51 HG2 -0.01 -0.11 -0.03 -0.04 2.40 2.21 2dklA4 GLN 51 HG3 -0.01 0.09 -0.02 -0.04 2.39 2.41 2dklA4 GLN 51 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 2dklA4 GLN 51 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 2dklA4 ALA 52 H -0.02 0.46 -0.15 -0.55 8.40 8.14 2dklA4 ALA 52 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 2dklA4 ALA 52 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2dklA4 MET 53 H -0.02 0.66 -0.00 -0.55 8.47 8.56 2dklA4 MET 53 HA -0.14 0.00 0.35 -0.75 4.52 3.98 2dklA4 MET 53 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 2dklA4 MET 53 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2dklA4 MET 53 HG2 0.13 0.02 0.01 -0.04 2.63 2.75 2dklA4 MET 53 HG3 0.04 0.01 0.04 -0.04 2.56 2.60 2dklA4 MET 53 HE3 0.07 0.01 0.01 -0.04 2.10 2.14 2dklA4 SER 54 H -0.03 0.48 -0.14 -0.55 8.46 8.22 2dklA4 SER 54 HA -0.04 -0.03 0.40 -0.75 4.49 4.06 2dklA4 SER 54 HB2 -0.02 -0.02 0.13 -0.04 3.95 3.99 2dklA4 SER 54 HB3 -0.03 0.14 0.09 -0.04 3.93 4.10 2dklA4 ALA 55 H -0.06 0.39 -0.55 -0.55 8.40 7.63 2dklA4 ALA 55 HA -0.05 0.01 0.47 -0.75 4.34 4.01 2dklA4 ALA 55 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2dklA4 LEU 56 H -0.15 0.52 -0.16 -0.55 8.37 8.03 2dklA4 LEU 56 HA -0.14 0.09 0.72 -0.75 4.35 4.26 2dklA4 LEU 56 HB2 -0.55 0.07 0.17 -0.04 1.64 1.28 2dklA4 LEU 56 HB3 -0.41 -0.05 0.02 -0.04 1.64 1.16 2dklA4 LEU 56 HG -0.17 0.22 -0.13 -0.04 1.64 1.51 2dklA4 LEU 56 HD13 -0.28 -0.03 -0.12 -0.04 0.93 0.46 2dklA4 LEU 56 HD23 -0.11 -0.02 -0.17 -0.04 0.89 0.55 2dklA4 LEU 57 H -0.22 0.63 0.18 -0.55 8.37 8.42 2dklA4 LEU 57 HA -0.09 0.36 0.43 -0.75 4.35 4.29 2dklA4 LEU 57 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.61 2dklA4 LEU 57 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.49 2dklA4 LEU 57 HG -0.01 0.06 0.08 -0.04 1.64 1.73 2dklA4 LEU 57 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 2dklA4 LEU 57 HD23 0.09 -0.01 0.01 -0.04 0.89 0.93 2dklA4 GLU 58 H -0.06 0.37 -0.23 -0.55 8.60 8.13 2dklA4 GLU 58 HA -0.02 -0.05 0.23 -0.75 4.29 3.70 2dklA4 GLU 58 HB2 -0.02 -0.09 0.02 -0.04 2.09 1.96 2dklA4 GLU 58 HB3 -0.03 0.23 0.15 -0.04 1.99 2.30 2dklA4 GLU 58 HG2 -0.06 0.07 -0.34 -0.04 2.34 1.97 2dklA4 GLU 58 HG3 -0.04 0.00 -0.31 -0.04 2.34 1.95 2dklA4 LYS 59 H -0.05 0.20 -1.00 -0.55 8.42 7.02 2dklA4 LYS 59 HA -0.02 0.06 0.72 -0.75 4.32 4.33 2dklA4 LYS 59 HB2 -0.04 0.17 0.15 -0.04 1.87 2.10 2dklA4 LYS 59 HB3 -0.02 -0.08 0.00 -0.04 1.79 1.65 2dklA4 LYS 59 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.23 2dklA4 LYS 59 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 2dklA4 LYS 59 HD2 -0.02 0.02 0.03 -0.04 1.69 1.69 2dklA4 LYS 59 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2dklA4 LYS 59 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.95 2dklA4 LYS 59 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 2dklA4 LYS 60 H -0.04 0.36 0.16 -0.55 8.42 8.34 2dklA4 LYS 60 HA 0.01 0.11 0.97 -0.75 4.32 4.65 2dklA4 LYS 60 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2dklA4 LYS 60 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.74 2dklA4 LYS 60 HG2 0.00 0.03 -0.17 -0.04 1.46 1.28 2dklA4 LYS 60 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.36 2dklA4 LYS 60 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2dklA4 LYS 60 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2dklA4 LYS 60 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 2dklA4 LYS 60 HE3 0.01 0.14 0.10 -0.04 2.99 3.20 2dklA4 VAL 61 H 0.02 0.19 0.08 -0.55 8.24 7.97 2dklA4 VAL 61 HA 0.04 0.12 0.91 -0.75 4.13 4.45 2dklA4 VAL 61 HB 0.01 0.11 -0.12 -0.04 2.12 2.08 2dklA4 VAL 61 HG13 0.01 -0.02 0.06 -0.04 0.97 0.98 2dklA4 VAL 61 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 2dklA4 ASP 62 H 0.07 0.28 0.16 -0.55 8.40 8.37 2dklA4 ASP 62 HA 0.03 0.13 0.70 -0.75 4.63 4.74 2dklA4 ASP 62 HB2 0.03 -0.01 -0.01 -0.04 2.71 2.68 2dklA4 ASP 62 HB3 0.04 0.05 -0.23 -0.04 2.70 2.53 2dklA4 VAL 63 H 0.02 0.14 0.09 -0.55 8.24 7.93 2dklA4 VAL 63 HA 0.02 0.09 0.58 -0.75 4.13 4.07 2dklA4 VAL 63 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 2dklA4 VAL 63 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2dklA4 VAL 63 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2dklA4 ASP 64 H 0.02 0.25 0.25 -0.55 8.40 8.37 2dklA4 ASP 64 HA -0.03 0.15 0.87 -0.75 4.63 4.87 2dklA4 ASP 64 HB2 -0.10 0.07 0.11 -0.04 2.71 2.75 2dklA4 ASP 64 HB3 -0.06 -0.01 -0.03 -0.04 2.70 2.55 2dklA4 LYS 65 H -0.05 0.16 0.17 -0.55 8.42 8.14 2dklA4 LYS 65 HA -0.02 -0.06 0.35 -0.75 4.32 3.84 2dklA4 LYS 65 HB2 -0.05 0.05 0.22 -0.04 1.87 2.05 2dklA4 LYS 65 HB3 -0.04 0.10 0.03 -0.04 1.79 1.84 2dklA4 LYS 65 HG2 -0.02 -0.15 0.15 -0.04 1.46 1.41 2dklA4 LYS 65 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.46 2dklA4 LYS 65 HD2 -0.03 0.08 0.03 -0.04 1.69 1.72 2dklA4 LYS 65 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2dklA4 LYS 65 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2dklA4 LYS 65 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 2dklA4 ARG 66 H -0.01 -0.00 0.17 -0.55 8.46 8.07 2dklA4 ARG 66 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2dklA4 ARG 66 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 2dklA4 ARG 66 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 2dklA4 ARG 66 HG2 -0.01 -0.08 0.09 -0.04 1.67 1.63 2dklA4 ARG 66 HG3 -0.00 0.18 -0.08 -0.04 1.67 1.72 2dklA4 ARG 66 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 2dklA4 ARG 66 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 2dklA4 GLY 67 H 0.01 0.01 0.15 -0.55 8.43 8.06 2dklA4 GLY 67 HA2 0.02 0.10 0.40 -0.51 4.01 4.02 2dklA4 GLY 67 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 2dklA4 LEU 68 H 0.02 0.08 0.16 -0.55 8.37 8.08 2dklA4 LEU 68 HA 0.01 0.18 0.77 -0.75 4.35 4.56 2dklA4 LEU 68 HB2 0.02 0.09 0.05 -0.04 1.64 1.75 2dklA4 LEU 68 HB3 0.02 -0.07 0.10 -0.04 1.64 1.65 2dklA4 LEU 68 HG 0.02 0.00 -0.27 -0.04 1.64 1.34 2dklA4 LEU 68 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 2dklA4 LEU 68 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2dklA4 GLY 69 H 0.01 0.25 0.15 -0.55 8.43 8.29 2dklA4 GLY 69 HA2 0.01 0.13 0.92 -0.51 4.01 4.56 2dklA4 GLY 69 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 2dklA4 VAL 70 H 0.01 0.11 0.13 -0.55 8.24 7.94 2dklA4 VAL 70 HA 0.02 0.02 0.36 -0.75 4.13 3.77 2dklA4 VAL 70 HB 0.01 0.04 0.16 -0.04 2.12 2.29 2dklA4 VAL 70 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 2dklA4 VAL 70 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2dklA4 THR 71 H 0.02 0.14 0.12 -0.55 8.28 8.02 2dklA4 THR 71 HA 0.04 0.18 0.92 -0.75 4.39 4.78 2dklA4 THR 71 HB 0.02 0.08 0.08 -0.04 4.32 4.46 2dklA4 THR 71 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2dklA4 ASP 72 H 0.04 0.10 -0.29 -0.55 8.40 7.70 2dklA4 ASP 72 HA 0.03 0.09 0.21 -0.75 4.63 4.21 2dklA4 ASP 72 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 2dklA4 ASP 72 HB3 0.05 -0.04 0.00 -0.04 2.70 2.67 2dklA4 HIS 73 H 0.13 0.02 -0.36 -0.55 8.41 7.65 2dklA4 HIS 73 HA 0.00 0.01 0.28 -0.75 4.63 4.17 2dklA4 HIS 73 HB2 0.00 -0.02 0.05 -0.04 3.26 3.26 2dklA4 HIS 73 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 2dklA4 HIS 73 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 2dklA4 HIS 73 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 2dklA4 ASN 74 H 0.13 0.10 -0.17 -0.55 8.53 8.04 2dklA4 ASN 74 HA 0.03 0.05 0.86 -0.75 4.76 4.94 2dklA4 ASN 74 HB2 0.12 -0.05 0.04 -0.04 2.88 2.95 2dklA4 ASN 74 HB3 0.06 0.02 0.16 -0.04 2.79 2.99 2dklA4 ASN 74 HD21 0.07 -0.01 0.00 -0.04 7.03 7.06 2dklA4 ASN 74 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2dklA4 GLY 75 H 0.00 0.01 0.20 -0.55 8.43 8.09 2dklA4 GLY 75 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 2dklA4 GLY 75 HA3 0.02 0.19 0.88 -0.51 4.01 4.59 2dklA4 MET 76 H -0.01 -0.01 0.23 -0.55 8.47 8.13 2dklA4 MET 76 HA -0.00 0.23 0.93 -0.75 4.52 4.92 2dklA4 MET 76 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 2dklA4 MET 76 HB3 -0.02 0.15 -0.04 -0.04 2.03 2.07 2dklA4 MET 76 HG2 -0.03 -0.12 0.09 -0.04 2.63 2.53 2dklA4 MET 76 HG3 -0.03 -0.05 -0.20 -0.04 2.56 2.24 2dklA4 MET 76 HE3 -0.09 -0.02 0.03 -0.04 2.10 1.98 2dklA4 ALA 77 H -0.01 0.20 0.12 -0.55 8.40 8.17 2dklA4 ALA 77 HA -0.01 0.17 1.00 -0.75 4.34 4.75 2dklA4 ALA 77 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2dklA4 ALA 78 H -0.01 0.17 0.12 -0.55 8.40 8.14 2dklA4 ALA 78 HA -0.01 0.19 0.87 -0.75 4.34 4.63 2dklA4 ALA 78 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2dklA4 LYS 79 H -0.01 0.14 0.12 -0.55 8.42 8.12 2dklA4 LYS 79 HA -0.00 0.13 0.66 -0.75 4.32 4.35 2dklA4 LYS 79 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 2dklA4 LYS 79 HB3 -0.00 -0.01 0.22 -0.04 1.79 1.95 2dklA4 LYS 79 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 2dklA4 LYS 79 HG3 -0.00 0.04 -0.15 -0.04 1.46 1.30 2dklA4 LYS 79 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 2dklA4 LYS 79 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2dklA4 LYS 79 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dklA4 LYS 79 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 2dklA4 SER 80 H -0.00 0.36 0.27 -0.55 8.46 8.54 2dklA4 SER 80 HA -0.00 0.13 0.65 -0.75 4.49 4.51 2dklA4 SER 80 HB2 -0.01 0.02 -0.11 -0.04 3.95 3.81 2dklA4 SER 80 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2dklA4 GLY 81 H -0.00 0.10 0.00 -0.55 8.43 7.98 2dklA4 GLY 81 HA2 -0.00 0.07 0.42 -0.51 4.01 3.98 2dklA4 GLY 81 HA3 -0.00 0.07 0.47 -0.51 4.01 4.04 2dklA4 PRO 82 HA -0.00 0.07 0.45 -0.51 4.44 4.45 2dklA4 PRO 82 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 2dklA4 PRO 82 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2dklA4 PRO 82 HG2 -0.00 0.05 0.02 -0.04 2.03 2.05 2dklA4 PRO 82 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2dklA4 PRO 82 HD2 -0.00 0.15 0.16 -0.04 3.68 3.94 2dklA4 PRO 82 HD3 -0.00 0.05 0.13 -0.04 3.65 3.79 2dklA4 SER 83 H -0.00 0.15 0.09 -0.55 8.46 8.15 2dklA4 SER 83 HA -0.00 0.10 0.65 -0.75 4.49 4.48 2dklA4 SER 83 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2dklA4 SER 83 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2dklA4 SER 84 H -0.00 0.20 0.11 -0.55 8.46 8.21 2dklA4 SER 84 HA -0.00 0.15 0.90 -0.75 4.49 4.78 2dklA4 SER 84 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2dklA4 SER 84 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 2dklA4 GLY 85 H -0.00 0.14 0.08 -0.55 8.43 8.10 2dklA4 GLY 85 HA2 -0.00 0.26 0.71 -0.51 4.01 4.47 2dklA4 GLY 85 HA3 -0.00 0.06 0.17 -0.51 4.01 3.72