============================================================================= 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 17.737 6.960 -1.154 -99.200 -91.000 TRP6 19 1.020 16.641 6.717 -3.230 -99.200 -91.000 PHE 33 1.000 -4.275 0.823 -2.635 -99.200 -91.000 HIS 73 0.900 4.442 -7.658 -25.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dklA3 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2dklA3 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dklA3 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.24 2dklA3 SER 2 HA -0.00 0.11 0.59 -0.75 4.49 4.44 2dklA3 SER 2 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.75 2dklA3 SER 2 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.80 2dklA3 SER 3 H -0.00 0.24 0.07 -0.55 8.46 8.22 2dklA3 SER 3 HA -0.00 0.03 0.51 -0.75 4.49 4.27 2dklA3 SER 3 HB2 -0.00 0.10 -0.32 -0.04 3.95 3.69 2dklA3 SER 3 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dklA3 GLY 4 H -0.00 0.13 0.00 -0.55 8.43 8.02 2dklA3 GLY 4 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 2dklA3 GLY 4 HA3 0.00 0.17 0.66 -0.51 4.01 4.33 2dklA3 SER 5 H 0.00 0.24 0.19 -0.55 8.46 8.34 2dklA3 SER 5 HA 0.00 0.16 0.73 -0.75 4.49 4.63 2dklA3 SER 5 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.81 2dklA3 SER 5 HB3 0.00 0.09 0.06 -0.04 3.93 4.04 2dklA3 SER 6 H 0.01 0.15 0.17 -0.55 8.46 8.24 2dklA3 SER 6 HA 0.01 0.22 0.91 -0.75 4.49 4.88 2dklA3 SER 6 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2dklA3 SER 6 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2dklA3 GLY 7 H 0.02 0.17 0.01 -0.55 8.43 8.08 2dklA3 GLY 7 HA2 0.04 -0.00 0.39 -0.51 4.01 3.93 2dklA3 GLY 7 HA3 0.02 0.10 0.33 -0.51 4.01 3.96 2dklA3 GLY 8 H 0.04 0.18 0.09 -0.55 8.43 8.19 2dklA3 GLY 8 HA2 0.02 0.20 0.97 -0.51 4.01 4.69 2dklA3 GLY 8 HA3 0.03 0.05 0.24 -0.51 4.01 3.81 2dklA3 MET 9 H 0.02 0.15 0.10 -0.55 8.47 8.20 2dklA3 MET 9 HA 0.04 0.03 0.38 -0.75 4.52 4.21 2dklA3 MET 9 HB2 0.02 0.01 0.16 -0.04 2.15 2.29 2dklA3 MET 9 HB3 0.01 0.01 0.18 -0.04 2.03 2.20 2dklA3 MET 9 HG2 0.02 0.00 0.02 -0.04 2.63 2.63 2dklA3 MET 9 HG3 0.02 0.01 0.01 -0.04 2.56 2.56 2dklA3 MET 9 HE3 0.01 0.00 -0.05 -0.04 2.10 2.03 2dklA3 LYS 10 H 0.05 0.27 0.32 -0.55 8.42 8.51 2dklA3 LYS 10 HA -0.00 -0.00 0.44 -0.75 4.32 4.00 2dklA3 LYS 10 HB2 0.01 0.12 -0.46 -0.04 1.87 1.50 2dklA3 LYS 10 HB3 0.02 -0.00 -0.16 -0.04 1.79 1.60 2dklA3 LYS 10 HG2 -0.04 -0.05 -0.18 -0.04 1.46 1.16 2dklA3 LYS 10 HG3 -0.02 0.00 0.10 -0.04 1.46 1.50 2dklA3 LYS 10 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2dklA3 LYS 10 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.48 2dklA3 LYS 10 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2dklA3 LYS 10 HE3 -0.04 0.20 -0.02 -0.04 2.99 3.09 2dklA3 THR 11 H -0.05 0.05 0.12 -0.55 8.28 7.85 2dklA3 THR 11 HA -0.13 0.24 0.97 -0.75 4.39 4.71 2dklA3 THR 11 HB -0.10 -0.05 0.11 -0.04 4.32 4.24 2dklA3 THR 11 HG23 -0.26 0.01 -0.05 -0.04 1.22 0.88 2dklA3 SER 12 H -0.11 0.01 0.14 -0.55 8.46 7.95 2dklA3 SER 12 HA -0.20 0.09 0.46 -0.75 4.49 4.08 2dklA3 SER 12 HB2 -0.09 -0.03 0.18 -0.04 3.95 3.98 2dklA3 SER 12 HB3 -0.08 0.01 0.24 -0.04 3.93 4.07 2dklA3 GLY 13 H -0.30 0.46 0.44 -0.55 8.43 8.48 2dklA3 GLY 13 HA2 -0.08 0.05 0.53 -0.51 4.01 4.01 2dklA3 GLY 13 HA3 -0.09 0.02 0.22 -0.51 4.01 3.65 2dklA3 LYS 14 H -0.02 0.08 0.10 -0.55 8.42 8.03 2dklA3 LYS 14 HA -0.00 0.05 0.35 -0.75 4.32 3.96 2dklA3 LYS 14 HB2 0.04 -0.01 0.02 -0.04 1.87 1.88 2dklA3 LYS 14 HB3 0.04 0.03 0.05 -0.04 1.79 1.88 2dklA3 LYS 14 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 2dklA3 LYS 14 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 2dklA3 LYS 14 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2dklA3 LYS 14 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2dklA3 LYS 14 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2dklA3 LYS 14 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2dklA3 GLN 15 H 0.08 0.10 0.15 -0.55 8.47 8.25 2dklA3 GLN 15 HA 0.44 0.09 0.49 -0.75 4.36 4.62 2dklA3 GLN 15 HB2 0.13 0.02 0.16 -0.04 2.15 2.42 2dklA3 GLN 15 HB3 0.11 -0.01 0.21 -0.04 2.02 2.29 2dklA3 GLN 15 HG2 0.11 0.01 -0.00 -0.04 2.40 2.47 2dklA3 GLN 15 HG3 0.19 -0.04 -0.16 -0.04 2.39 2.34 2dklA3 GLN 15 HE21 0.10 -0.01 -0.02 -0.04 6.97 7.01 2dklA3 GLN 15 HE22 0.19 0.02 -0.01 -0.04 7.69 7.85 2dklA3 ASP 16 H 0.80 0.30 0.23 -0.55 8.40 9.18 2dklA3 ASP 16 HA 0.10 0.17 0.87 -0.75 4.63 5.02 2dklA3 ASP 16 HB2 0.36 -0.04 0.12 -0.04 2.71 3.11 2dklA3 ASP 16 HB3 0.12 -0.05 0.05 -0.04 2.70 2.78 2dklA3 GLU 17 H -0.05 0.27 0.11 -0.55 8.60 8.39 2dklA3 GLU 17 HA -0.34 0.07 0.35 -0.75 4.29 3.61 2dklA3 GLU 17 HB2 -0.08 0.01 0.09 -0.04 2.09 2.07 2dklA3 GLU 17 HB3 -0.13 0.06 0.05 -0.04 1.99 1.92 2dklA3 GLU 17 HG2 -0.11 0.03 0.05 -0.04 2.34 2.27 2dklA3 GLU 17 HG3 -0.06 -0.02 0.09 -0.04 2.34 2.31 2dklA3 ALA 18 H -0.05 0.02 -0.54 -0.55 8.40 7.29 2dklA3 ALA 18 HA -0.05 0.10 0.37 -0.75 4.34 4.01 2dklA3 ALA 18 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 2dklA3 TRP 19 H 0.16 0.21 -0.01 -0.55 7.97 7.79 2dklA3 TRP 19 HA 0.00 0.07 0.46 -0.75 4.62 4.40 2dklA3 TRP 19 HB2 0.00 0.08 0.20 -0.04 3.23 3.47 2dklA3 TRP 19 HB3 0.00 -0.03 0.16 -0.04 3.23 3.32 2dklA3 TRP 19 HD1 0.00 -0.06 0.24 -0.04 7.22 7.36 2dklA3 TRP 19 HE1 0.00 -0.21 0.10 -0.04 10.20 10.06 2dklA3 TRP 19 HE3 0.00 -0.04 -0.21 -0.04 7.59 7.31 2dklA3 TRP 19 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.37 2dklA3 TRP 19 HZ3 0.00 -0.03 -0.01 -0.04 7.13 7.06 2dklA3 TRP 19 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2dklA3 ILE 20 H -1.09 0.26 -0.40 -0.55 8.25 6.47 2dklA3 ILE 20 HA -1.36 0.02 0.47 -0.75 4.18 2.56 2dklA3 ILE 20 HB -0.70 0.11 0.17 -0.04 1.89 1.43 2dklA3 ILE 20 HG12 -2.01 0.00 0.01 -0.04 1.49 -0.55 2dklA3 ILE 20 HG13 -2.47 0.03 -0.06 -0.04 1.21 -1.34 2dklA3 ILE 20 HG23 -0.38 -0.01 -0.09 -0.04 0.93 0.40 2dklA3 ILE 20 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.47 2dklA3 MET 21 H -0.28 0.69 -0.04 -0.55 8.47 8.30 2dklA3 MET 21 HA -0.12 -0.02 0.33 -0.75 4.52 3.95 2dklA3 MET 21 HB2 -0.09 0.00 0.16 -0.04 2.15 2.18 2dklA3 MET 21 HB3 -0.05 0.17 0.14 -0.04 2.03 2.25 2dklA3 MET 21 HG2 -0.03 -0.00 -0.03 -0.04 2.63 2.53 2dklA3 MET 21 HG3 -0.04 -0.05 -0.10 -0.04 2.56 2.33 2dklA3 MET 21 HE3 -0.04 -0.03 0.04 -0.04 2.10 2.03 2dklA3 SER 22 H -0.03 0.31 -0.57 -0.55 8.46 7.62 2dklA3 SER 22 HA 0.02 0.01 0.40 -0.75 4.49 4.16 2dklA3 SER 22 HB2 0.13 0.24 0.15 -0.04 3.95 4.43 2dklA3 SER 22 HB3 0.08 -0.07 0.01 -0.04 3.93 3.90 2dklA3 ARG 23 H -0.01 0.37 -0.02 -0.55 8.46 8.24 2dklA3 ARG 23 HA 0.07 -0.02 0.37 -0.75 4.34 4.01 2dklA3 ARG 23 HB2 -0.12 0.17 0.20 -0.04 1.90 2.11 2dklA3 ARG 23 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 2dklA3 ARG 23 HG2 0.25 -0.04 0.11 -0.04 1.67 1.94 2dklA3 ARG 23 HG3 -0.12 0.06 0.22 -0.04 1.67 1.79 2dklA3 ARG 23 HD2 0.20 -0.02 0.03 -0.04 3.22 3.39 2dklA3 ARG 23 HD3 0.11 -0.02 0.03 -0.04 3.22 3.30 2dklA3 LEU 24 H -0.05 0.33 -0.22 -0.55 8.37 7.88 2dklA3 LEU 24 HA -0.01 -0.02 0.36 -0.75 4.35 3.93 2dklA3 LEU 24 HB2 -0.03 0.16 0.00 -0.04 1.64 1.73 2dklA3 LEU 24 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.50 2dklA3 LEU 24 HG -0.08 0.05 0.00 -0.04 1.64 1.57 2dklA3 LEU 24 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 2dklA3 LEU 24 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2dklA3 ILE 25 H 0.00 0.37 -0.38 -0.55 8.25 7.69 2dklA3 ILE 25 HA 0.03 -0.00 0.48 -0.75 4.18 3.93 2dklA3 ILE 25 HB 0.03 0.07 0.19 -0.04 1.89 2.14 2dklA3 ILE 25 HG12 -0.00 0.22 0.13 -0.04 1.49 1.80 2dklA3 ILE 25 HG13 0.01 -0.09 -0.06 -0.04 1.21 1.03 2dklA3 ILE 25 HG23 0.03 -0.04 -0.05 -0.04 0.93 0.84 2dklA3 ILE 25 HD13 0.01 0.00 -0.29 -0.04 0.88 0.56 2dklA3 LYS 26 H 0.03 0.76 0.04 -0.55 8.42 8.70 2dklA3 LYS 26 HA 0.03 -0.03 0.32 -0.75 4.32 3.89 2dklA3 LYS 26 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 2dklA3 LYS 26 HB3 0.04 0.11 0.09 -0.04 1.79 1.99 2dklA3 LYS 26 HG2 0.03 0.00 -0.13 -0.04 1.46 1.32 2dklA3 LYS 26 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2dklA3 LYS 26 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2dklA3 LYS 26 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 2dklA3 LYS 26 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.96 2dklA3 LYS 26 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2dklA3 GLN 27 H 0.03 0.37 -0.42 -0.55 8.47 7.91 2dklA3 GLN 27 HA 0.02 0.01 0.35 -0.75 4.36 3.99 2dklA3 GLN 27 HB2 0.03 0.26 0.11 -0.04 2.15 2.51 2dklA3 GLN 27 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.94 2dklA3 GLN 27 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 2dklA3 GLN 27 HG3 0.02 -0.04 0.03 -0.04 2.39 2.36 2dklA3 GLN 27 HE21 0.03 0.02 -0.01 -0.04 6.97 6.98 2dklA3 GLN 27 HE22 0.03 -0.06 -0.05 -0.04 7.69 7.57 2dklA3 LEU 28 H 0.05 0.44 -0.21 -0.55 8.37 8.10 2dklA3 LEU 28 HA 0.12 0.03 0.64 -0.75 4.35 4.39 2dklA3 LEU 28 HB2 0.09 0.14 0.27 -0.04 1.64 2.09 2dklA3 LEU 28 HB3 0.20 -0.00 -0.02 -0.04 1.64 1.78 2dklA3 LEU 28 HG 0.26 -0.04 0.03 -0.04 1.64 1.85 2dklA3 LEU 28 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2dklA3 LEU 28 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2dklA3 THR 29 H 0.05 0.65 0.10 -0.55 8.28 8.54 2dklA3 THR 29 HA 0.03 0.30 0.40 -0.75 4.39 4.36 2dklA3 THR 29 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 2dklA3 THR 29 HG23 0.04 -0.04 -0.06 -0.04 1.22 1.11 2dklA3 ASP 30 H 0.01 0.39 -0.61 -0.55 8.40 7.64 2dklA3 ASP 30 HA -0.02 0.05 0.51 -0.75 4.63 4.41 2dklA3 ASP 30 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2dklA3 ASP 30 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2dklA3 MET 31 H -0.04 0.25 -0.23 -0.55 8.47 7.91 2dklA3 MET 31 HA -0.09 0.02 0.50 -0.75 4.52 4.20 2dklA3 MET 31 HB2 -0.05 0.06 0.38 -0.04 2.15 2.49 2dklA3 MET 31 HB3 -0.23 -0.06 -0.00 -0.04 2.03 1.70 2dklA3 MET 31 HG2 -0.01 -0.11 0.04 -0.04 2.63 2.51 2dklA3 MET 31 HG3 -0.01 0.06 0.10 -0.04 2.56 2.67 2dklA3 MET 31 HE3 0.24 -0.02 -0.03 -0.04 2.10 2.25 2dklA3 GLY 32 H -0.37 0.23 0.09 -0.55 8.43 7.83 2dklA3 GLY 32 HA2 -0.24 0.08 0.18 -0.51 4.01 3.53 2dklA3 GLY 32 HA3 -0.49 0.06 0.48 -0.51 4.01 3.55 2dklA3 PHE 33 H -0.14 0.27 0.06 -0.55 8.34 7.97 2dklA3 PHE 33 HA 0.00 0.22 0.81 -0.75 4.62 4.90 2dklA3 PHE 33 HB2 0.00 -0.09 -0.08 -0.04 3.15 2.94 2dklA3 PHE 33 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 2dklA3 PHE 33 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.23 2dklA3 PHE 33 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 2dklA3 PHE 33 HZ -0.00 -0.01 -0.14 -0.04 7.32 7.12 2dklA3 PRO 34 HA 0.05 0.12 0.45 -0.51 4.44 4.55 2dklA3 PRO 34 HB2 0.04 -0.15 0.05 -0.04 2.28 2.18 2dklA3 PRO 34 HB3 0.04 0.11 0.12 -0.04 2.02 2.25 2dklA3 PRO 34 HG2 0.06 -0.04 0.08 -0.04 2.03 2.08 2dklA3 PRO 34 HG3 0.06 0.11 0.08 -0.04 2.03 2.24 2dklA3 PRO 34 HD2 0.20 0.11 0.22 -0.04 3.68 4.17 2dklA3 PRO 34 HD3 0.13 0.23 0.15 -0.04 3.65 4.12 2dklA3 ARG 35 H 0.04 0.19 0.16 -0.55 8.46 8.30 2dklA3 ARG 35 HA 0.04 0.10 0.40 -0.75 4.34 4.11 2dklA3 ARG 35 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 2dklA3 ARG 35 HB3 0.03 0.05 0.08 -0.04 1.80 1.92 2dklA3 ARG 35 HG2 0.02 -0.03 0.11 -0.04 1.67 1.73 2dklA3 ARG 35 HG3 0.02 0.04 -0.13 -0.04 1.67 1.55 2dklA3 ARG 35 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2dklA3 ARG 35 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 2dklA3 GLU 36 H 0.03 0.03 -0.21 -0.55 8.60 7.90 2dklA3 GLU 36 HA 0.01 0.06 0.30 -0.75 4.29 3.90 2dklA3 GLU 36 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2dklA3 GLU 36 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2dklA3 GLU 36 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 2dklA3 GLU 36 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2dklA3 PRO 37 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2dklA3 PRO 37 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.18 2dklA3 PRO 37 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 2dklA3 PRO 37 HG2 0.03 0.13 0.05 -0.04 2.03 2.20 2dklA3 PRO 37 HG3 0.02 0.09 0.05 -0.04 2.03 2.14 2dklA3 PRO 37 HD2 0.03 0.01 -0.47 -0.04 3.68 3.21 2dklA3 PRO 37 HD3 0.02 0.12 0.04 -0.04 3.65 3.79 2dklA3 ALA 38 H 0.02 0.43 -0.13 -0.55 8.40 8.17 2dklA3 ALA 38 HA -0.01 -0.03 0.27 -0.75 4.34 3.82 2dklA3 ALA 38 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2dklA3 GLU 39 H 0.00 0.32 -0.95 -0.55 8.60 7.42 2dklA3 GLU 39 HA -0.01 0.05 0.59 -0.75 4.29 4.17 2dklA3 GLU 39 HB2 0.00 -0.04 0.00 -0.04 2.09 2.02 2dklA3 GLU 39 HB3 -0.00 0.20 0.12 -0.04 1.99 2.27 2dklA3 GLU 39 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 2dklA3 GLU 39 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 2dklA3 GLU 40 H -0.01 0.32 0.15 -0.55 8.60 8.51 2dklA3 GLU 40 HA -0.01 0.02 0.41 -0.75 4.29 3.95 2dklA3 GLU 40 HB2 -0.02 -0.03 0.21 -0.04 2.09 2.21 2dklA3 GLU 40 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 2dklA3 GLU 40 HG2 -0.01 0.13 0.15 -0.04 2.34 2.57 2dklA3 GLU 40 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2dklA3 ALA 41 H -0.03 0.65 -0.05 -0.55 8.40 8.43 2dklA3 ALA 41 HA -0.03 0.06 0.30 -0.75 4.34 3.91 2dklA3 ALA 41 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 2dklA3 LEU 42 H -0.03 0.32 -0.19 -0.55 8.37 7.92 2dklA3 LEU 42 HA -0.03 -0.03 0.34 -0.75 4.35 3.87 2dklA3 LEU 42 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 2dklA3 LEU 42 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.47 2dklA3 LEU 42 HG -0.02 0.09 0.13 -0.04 1.64 1.80 2dklA3 LEU 42 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.83 2dklA3 LEU 42 HD23 -0.02 -0.07 -0.11 -0.04 0.89 0.66 2dklA3 LYS 43 H -0.02 0.48 -0.21 -0.55 8.42 8.11 2dklA3 LYS 43 HA -0.03 -0.07 0.32 -0.75 4.32 3.79 2dklA3 LYS 43 HB2 -0.02 0.27 0.15 -0.04 1.87 2.22 2dklA3 LYS 43 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 2dklA3 LYS 43 HG2 -0.02 0.03 0.11 -0.04 1.46 1.53 2dklA3 LYS 43 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.37 2dklA3 LYS 43 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2dklA3 LYS 43 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.60 2dklA3 LYS 43 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2dklA3 LYS 43 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dklA3 SER 44 H -0.02 0.56 -0.35 -0.55 8.46 8.10 2dklA3 SER 44 HA -0.02 0.04 0.67 -0.75 4.49 4.43 2dklA3 SER 44 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2dklA3 SER 44 HB3 -0.02 0.07 0.13 -0.04 3.93 4.06 2dklA3 ASN 45 H -0.02 0.61 0.07 -0.55 8.53 8.64 2dklA3 ASN 45 HA -0.02 0.12 0.53 -0.75 4.76 4.63 2dklA3 ASN 45 HB2 -0.03 -0.03 0.03 -0.04 2.88 2.82 2dklA3 ASN 45 HB3 -0.02 -0.19 0.08 -0.04 2.79 2.62 2dklA3 ASN 45 HD21 -0.03 0.13 -0.50 -0.04 7.03 6.58 2dklA3 ASN 45 HD22 -0.04 0.04 -0.11 -0.04 7.74 7.59 2dklA3 ASN 46 H -0.02 0.35 -0.99 -0.55 8.53 7.32 2dklA3 ASN 46 HA -0.02 0.07 0.21 -0.75 4.76 4.27 2dklA3 ASN 46 HB2 -0.02 0.03 -0.07 -0.04 2.88 2.78 2dklA3 ASN 46 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.68 2dklA3 ASN 46 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 2dklA3 ASN 46 HD22 -0.02 0.05 0.20 -0.04 7.74 7.92 2dklA3 MET 47 H -0.03 0.49 -0.59 -0.55 8.47 7.79 2dklA3 MET 47 HA -0.03 -0.08 0.14 -0.75 4.52 3.79 2dklA3 MET 47 HB2 -0.04 0.23 0.18 -0.04 2.15 2.48 2dklA3 MET 47 HB3 -0.05 -0.08 0.11 -0.04 2.03 1.96 2dklA3 MET 47 HG2 -0.04 -0.03 -0.41 -0.04 2.63 2.11 2dklA3 MET 47 HG3 -0.05 -0.00 -0.17 -0.04 2.56 2.30 2dklA3 MET 47 HE3 -0.04 0.00 -0.16 -0.04 2.10 1.87 2dklA3 ASN 48 H -0.02 0.15 -0.05 -0.55 8.53 8.06 2dklA3 ASN 48 HA -0.02 0.18 0.96 -0.75 4.76 5.13 2dklA3 ASN 48 HB2 -0.02 0.18 0.11 -0.04 2.88 3.11 2dklA3 ASN 48 HB3 -0.02 -0.36 0.01 -0.04 2.79 2.38 2dklA3 ASN 48 HD21 -0.02 -0.06 -0.12 -0.04 7.03 6.80 2dklA3 ASN 48 HD22 -0.02 0.69 -0.14 -0.04 7.74 8.23 2dklA3 LEU 49 H -0.01 0.19 0.17 -0.55 8.37 8.18 2dklA3 LEU 49 HA -0.00 0.20 0.69 -0.75 4.35 4.49 2dklA3 LEU 49 HB2 -0.00 0.06 0.13 -0.04 1.64 1.79 2dklA3 LEU 49 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 2dklA3 LEU 49 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 2dklA3 LEU 49 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 2dklA3 LEU 49 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2dklA3 ASP 50 H -0.00 0.13 0.13 -0.55 8.40 8.11 2dklA3 ASP 50 HA 0.00 0.11 0.40 -0.75 4.63 4.39 2dklA3 ASP 50 HB2 -0.00 0.09 -0.01 -0.04 2.71 2.74 2dklA3 ASP 50 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 2dklA3 GLN 51 H -0.01 0.01 -0.28 -0.55 8.47 7.64 2dklA3 GLN 51 HA -0.02 0.12 0.37 -0.75 4.36 4.08 2dklA3 GLN 51 HB2 -0.02 -0.03 -0.01 -0.04 2.15 2.05 2dklA3 GLN 51 HB3 -0.02 0.08 -0.07 -0.04 2.02 1.97 2dklA3 GLN 51 HG2 -0.01 0.02 -0.04 -0.04 2.40 2.33 2dklA3 GLN 51 HG3 -0.01 -0.06 -0.01 -0.04 2.39 2.26 2dklA3 GLN 51 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2dklA3 GLN 51 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2dklA3 ALA 52 H -0.02 0.08 -0.56 -0.55 8.40 7.36 2dklA3 ALA 52 HA -0.04 0.06 0.32 -0.75 4.34 3.92 2dklA3 ALA 52 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2dklA3 MET 53 H -0.03 0.69 0.00 -0.55 8.47 8.59 2dklA3 MET 53 HA -0.13 -0.00 0.33 -0.75 4.52 3.96 2dklA3 MET 53 HB2 -0.00 0.10 0.16 -0.04 2.15 2.36 2dklA3 MET 53 HB3 -0.00 0.00 -0.03 -0.04 2.03 1.96 2dklA3 MET 53 HG2 0.12 -0.01 0.01 -0.04 2.63 2.70 2dklA3 MET 53 HG3 0.03 -0.00 0.08 -0.04 2.56 2.62 2dklA3 MET 53 HE3 0.08 -0.00 -0.03 -0.04 2.10 2.10 2dklA3 SER 54 H -0.03 0.40 -0.23 -0.55 8.46 8.05 2dklA3 SER 54 HA -0.04 -0.03 0.35 -0.75 4.49 4.02 2dklA3 SER 54 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 2dklA3 SER 54 HB3 -0.03 0.17 0.04 -0.04 3.93 4.07 2dklA3 ALA 55 H -0.06 0.39 -0.56 -0.55 8.40 7.63 2dklA3 ALA 55 HA -0.05 -0.00 0.41 -0.75 4.34 3.95 2dklA3 ALA 55 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.39 2dklA3 LEU 56 H -0.15 0.56 -0.08 -0.55 8.37 8.15 2dklA3 LEU 56 HA -0.15 0.06 0.60 -0.75 4.35 4.10 2dklA3 LEU 56 HB2 -0.56 0.05 0.08 -0.04 1.64 1.18 2dklA3 LEU 56 HB3 -0.43 -0.05 0.02 -0.04 1.64 1.14 2dklA3 LEU 56 HG -0.18 0.14 -0.11 -0.04 1.64 1.45 2dklA3 LEU 56 HD13 -0.32 -0.04 -0.11 -0.04 0.93 0.42 2dklA3 LEU 56 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.54 2dklA3 LEU 57 H -0.17 0.57 0.03 -0.55 8.37 8.25 2dklA3 LEU 57 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2dklA3 LEU 57 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.58 2dklA3 LEU 57 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 2dklA3 LEU 57 HG -0.06 -0.03 -0.07 -0.04 1.64 1.43 2dklA3 LEU 57 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 2dklA3 LEU 57 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 2dklA3 GLU 58 H -0.05 0.53 0.01 -0.55 8.60 8.54 2dklA3 GLU 58 HA -0.02 -0.06 0.24 -0.75 4.29 3.70 2dklA3 GLU 58 HB2 -0.02 -0.08 -0.01 -0.04 2.09 1.94 2dklA3 GLU 58 HB3 -0.03 0.10 0.13 -0.04 1.99 2.15 2dklA3 GLU 58 HG2 -0.05 0.11 -0.08 -0.04 2.34 2.28 2dklA3 GLU 58 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.11 2dklA3 LYS 59 H -0.05 0.15 -0.64 -0.55 8.42 7.33 2dklA3 LYS 59 HA -0.02 -0.08 0.31 -0.75 4.32 3.77 2dklA3 LYS 59 HB2 -0.04 0.22 0.13 -0.04 1.87 2.14 2dklA3 LYS 59 HB3 -0.02 -0.10 0.02 -0.04 1.79 1.64 2dklA3 LYS 59 HG2 -0.03 -0.11 0.06 -0.04 1.46 1.34 2dklA3 LYS 59 HG3 -0.05 0.14 0.10 -0.04 1.46 1.61 2dklA3 LYS 59 HD2 -0.07 -0.02 0.11 -0.04 1.69 1.68 2dklA3 LYS 59 HD3 -0.08 0.23 0.19 -0.04 1.68 1.98 2dklA3 LYS 59 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 2dklA3 LYS 59 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 2dklA3 LYS 60 H -0.02 0.31 -0.03 -0.55 8.42 8.12 2dklA3 LYS 60 HA -0.00 0.12 0.99 -0.75 4.32 4.67 2dklA3 LYS 60 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 2dklA3 LYS 60 HB3 0.00 -0.05 -0.05 -0.04 1.79 1.65 2dklA3 LYS 60 HG2 0.01 0.03 0.05 -0.04 1.46 1.52 2dklA3 LYS 60 HG3 0.03 -0.01 -0.25 -0.04 1.46 1.19 2dklA3 LYS 60 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2dklA3 LYS 60 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 2dklA3 LYS 60 HE2 0.04 -0.02 -0.23 -0.04 2.99 2.74 2dklA3 LYS 60 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 2dklA3 VAL 61 H 0.01 0.09 0.14 -0.55 8.24 7.92 2dklA3 VAL 61 HA 0.01 0.12 0.62 -0.75 4.13 4.12 2dklA3 VAL 61 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 2dklA3 VAL 61 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2dklA3 VAL 61 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2dklA3 ASP 62 H 0.02 0.26 0.23 -0.55 8.40 8.36 2dklA3 ASP 62 HA 0.02 0.15 0.73 -0.75 4.63 4.78 2dklA3 ASP 62 HB2 0.04 -0.03 0.06 -0.04 2.71 2.74 2dklA3 ASP 62 HB3 0.05 0.06 -0.31 -0.04 2.70 2.45 2dklA3 VAL 63 H 0.02 0.20 0.10 -0.55 8.24 8.01 2dklA3 VAL 63 HA 0.02 0.17 0.99 -0.75 4.13 4.57 2dklA3 VAL 63 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2dklA3 VAL 63 HG13 0.01 -0.01 0.11 -0.04 0.97 1.04 2dklA3 VAL 63 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2dklA3 ASP 64 H 0.03 0.24 0.14 -0.55 8.40 8.26 2dklA3 ASP 64 HA 0.01 0.20 0.81 -0.75 4.63 4.90 2dklA3 ASP 64 HB2 0.00 0.02 -0.04 -0.04 2.71 2.65 2dklA3 ASP 64 HB3 0.01 0.08 -0.10 -0.04 2.70 2.65 2dklA3 LYS 65 H -0.01 0.25 0.12 -0.55 8.42 8.23 2dklA3 LYS 65 HA 0.01 0.10 0.95 -0.75 4.32 4.63 2dklA3 LYS 65 HB2 0.00 -0.02 -0.10 -0.04 1.87 1.71 2dklA3 LYS 65 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 2dklA3 LYS 65 HG2 0.00 0.29 -0.09 -0.04 1.46 1.62 2dklA3 LYS 65 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 2dklA3 LYS 65 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 2dklA3 LYS 65 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2dklA3 LYS 65 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2dklA3 LYS 65 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2dklA3 ARG 66 H 0.02 0.09 0.10 -0.55 8.46 8.12 2dklA3 ARG 66 HA 0.00 0.14 0.48 -0.75 4.34 4.20 2dklA3 ARG 66 HB2 0.02 -0.13 0.15 -0.04 1.90 1.90 2dklA3 ARG 66 HB3 0.03 0.02 0.08 -0.04 1.80 1.88 2dklA3 ARG 66 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 2dklA3 ARG 66 HG3 0.01 -0.02 0.07 -0.04 1.67 1.70 2dklA3 ARG 66 HD2 0.01 0.07 -0.62 -0.04 3.22 2.64 2dklA3 ARG 66 HD3 0.01 -0.11 -0.12 -0.04 3.22 2.96 2dklA3 GLY 67 H 0.01 0.02 0.12 -0.55 8.43 8.03 2dklA3 GLY 67 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 2dklA3 GLY 67 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 2dklA3 LEU 68 H 0.01 0.02 0.13 -0.55 8.37 7.98 2dklA3 LEU 68 HA 0.01 0.12 0.69 -0.75 4.35 4.41 2dklA3 LEU 68 HB2 0.01 0.03 0.11 -0.04 1.64 1.76 2dklA3 LEU 68 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2dklA3 LEU 68 HG 0.01 0.00 -0.25 -0.04 1.64 1.37 2dklA3 LEU 68 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 2dklA3 LEU 68 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2dklA3 GLY 69 H 0.01 0.13 0.19 -0.55 8.43 8.21 2dklA3 GLY 69 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 2dklA3 GLY 69 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 2dklA3 VAL 70 H 0.01 -0.01 0.14 -0.55 8.24 7.83 2dklA3 VAL 70 HA 0.01 0.30 0.86 -0.75 4.13 4.55 2dklA3 VAL 70 HB 0.01 -0.10 0.16 -0.04 2.12 2.16 2dklA3 VAL 70 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.88 2dklA3 VAL 70 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 2dklA3 THR 71 H 0.02 0.01 0.15 -0.55 8.28 7.90 2dklA3 THR 71 HA 0.03 0.03 0.31 -0.75 4.39 4.00 2dklA3 THR 71 HB 0.01 0.02 0.14 -0.04 4.32 4.44 2dklA3 THR 71 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 2dklA3 ASP 72 H 0.03 -0.07 -0.41 -0.55 8.40 7.40 2dklA3 ASP 72 HA 0.05 0.11 0.44 -0.75 4.63 4.48 2dklA3 ASP 72 HB2 0.02 -0.06 0.07 -0.04 2.71 2.70 2dklA3 ASP 72 HB3 0.02 -0.01 -0.08 -0.04 2.70 2.59 2dklA3 HIS 73 H 0.12 0.18 0.14 -0.55 8.41 8.30 2dklA3 HIS 73 HA 0.00 0.18 0.81 -0.75 4.63 4.87 2dklA3 HIS 73 HB2 0.00 0.09 0.08 -0.04 3.26 3.40 2dklA3 HIS 73 HB3 0.00 -0.03 0.24 -0.04 3.20 3.38 2dklA3 HIS 73 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2dklA3 HIS 73 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2dklA3 ASN 74 H -0.05 0.36 -0.05 -0.55 8.53 8.24 2dklA3 ASN 74 HA -0.10 0.16 0.87 -0.75 4.76 4.95 2dklA3 ASN 74 HB2 -0.02 0.02 -0.07 -0.04 2.88 2.77 2dklA3 ASN 74 HB3 -0.03 -0.02 0.00 -0.04 2.79 2.70 2dklA3 ASN 74 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 2dklA3 ASN 74 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 2dklA3 GLY 75 H -0.07 0.13 0.10 -0.55 8.43 8.04 2dklA3 GLY 75 HA2 -0.05 0.01 0.30 -0.51 4.01 3.77 2dklA3 GLY 75 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 2dklA3 MET 76 H -0.11 0.07 -0.10 -0.55 8.47 7.78 2dklA3 MET 76 HA -0.10 0.20 0.64 -0.75 4.52 4.51 2dklA3 MET 76 HB2 -0.06 0.02 0.07 -0.04 2.15 2.13 2dklA3 MET 76 HB3 -0.33 0.03 -0.07 -0.04 2.03 1.62 2dklA3 MET 76 HG2 -0.15 -0.01 0.01 -0.04 2.63 2.44 2dklA3 MET 76 HG3 -0.06 -0.02 0.14 -0.04 2.56 2.57 2dklA3 MET 76 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2dklA3 ALA 77 H -0.03 0.53 0.10 -0.55 8.40 8.44 2dklA3 ALA 77 HA -0.01 0.08 0.41 -0.75 4.34 4.07 2dklA3 ALA 77 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 2dklA3 ALA 78 H -0.01 0.26 0.16 -0.55 8.40 8.26 2dklA3 ALA 78 HA -0.01 0.08 0.50 -0.75 4.34 4.16 2dklA3 ALA 78 HB3 -0.00 0.05 -0.07 -0.04 1.41 1.34 2dklA3 LYS 79 H -0.00 0.23 0.12 -0.55 8.42 8.21 2dklA3 LYS 79 HA -0.00 0.17 0.95 -0.75 4.32 4.69 2dklA3 LYS 79 HB2 -0.00 0.00 -0.11 -0.04 1.87 1.72 2dklA3 LYS 79 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2dklA3 LYS 79 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 2dklA3 LYS 79 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2dklA3 LYS 79 HD2 -0.00 -0.04 -0.27 -0.04 1.69 1.34 2dklA3 LYS 79 HD3 -0.00 0.00 -0.91 -0.04 1.68 0.73 2dklA3 LYS 79 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 2dklA3 LYS 79 HE3 -0.00 0.04 -0.16 -0.04 2.99 2.82 2dklA3 SER 80 H -0.00 0.21 0.12 -0.55 8.46 8.24 2dklA3 SER 80 HA -0.00 0.14 0.92 -0.75 4.49 4.80 2dklA3 SER 80 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2dklA3 SER 80 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.86 2dklA3 GLY 81 H -0.00 0.14 0.01 -0.55 8.43 8.03 2dklA3 GLY 81 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 2dklA3 GLY 81 HA3 -0.00 0.08 0.46 -0.51 4.01 4.04 2dklA3 PRO 82 HA 0.00 0.03 0.50 -0.51 4.44 4.46 2dklA3 PRO 82 HB2 0.00 0.11 0.11 -0.04 2.28 2.46 2dklA3 PRO 82 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 2dklA3 PRO 82 HG2 0.00 0.05 0.14 -0.04 2.03 2.17 2dklA3 PRO 82 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2dklA3 PRO 82 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 2dklA3 PRO 82 HD3 0.00 0.04 0.16 -0.04 3.65 3.81 2dklA3 SER 83 H -0.00 0.14 0.28 -0.55 8.46 8.33 2dklA3 SER 83 HA -0.00 0.04 0.36 -0.75 4.49 4.14 2dklA3 SER 83 HB2 -0.00 0.08 0.14 -0.04 3.95 4.12 2dklA3 SER 83 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2dklA3 SER 84 H -0.00 -0.03 0.18 -0.55 8.46 8.06 2dklA3 SER 84 HA 0.00 0.25 0.92 -0.75 4.49 4.90 2dklA3 SER 84 HB2 0.00 0.10 -0.05 -0.04 3.95 3.95 2dklA3 SER 84 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2dklA3 GLY 85 H -0.00 0.01 0.10 -0.55 8.43 8.00 2dklA3 GLY 85 HA2 -0.00 0.04 0.17 -0.51 4.01 3.72 2dklA3 GLY 85 HA3 -0.00 0.30 0.74 -0.51 4.01 4.54