============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 33 0.840 0.128 2.841 -4.375 -99.200 -91.000 TYR 36 0.840 1.799 4.268 2.926 -99.200 -91.000 HIS 49 0.900 -1.621 -12.446 6.017 -99.200 -91.000 HIS 52 0.900 1.421 -16.556 1.868 -99.200 -91.000 TRP 64 1.040 5.371 0.004 -3.085 -99.200 -91.000 TRP6 64 1.020 3.498 0.669 -1.814 -99.200 -91.000 PHE 65 1.000 3.414 -1.226 3.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da3A4 GLY 1 HA2 -0.00 -0.09 0.23 -0.51 4.01 3.65 2da3A4 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.62 2da3A4 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.25 2da3A4 SER 2 HA -0.00 0.08 0.60 -0.75 4.49 4.41 2da3A4 SER 2 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2da3A4 SER 2 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 2da3A4 SER 3 H -0.00 0.23 0.20 -0.55 8.46 8.35 2da3A4 SER 3 HA -0.00 0.22 0.95 -0.75 4.49 4.91 2da3A4 SER 3 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 2da3A4 SER 3 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.85 2da3A4 GLY 4 H -0.00 0.19 0.11 -0.55 8.43 8.18 2da3A4 GLY 4 HA2 -0.00 0.18 0.55 -0.51 4.01 4.23 2da3A4 GLY 4 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 2da3A4 SER 5 H -0.00 0.31 -0.74 -0.55 8.46 7.49 2da3A4 SER 5 HA -0.00 0.02 0.24 -0.75 4.49 4.00 2da3A4 SER 5 HB2 -0.00 0.08 -0.14 -0.04 3.95 3.85 2da3A4 SER 5 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.05 2da3A4 SER 6 H -0.00 -0.11 -0.47 -0.55 8.46 7.33 2da3A4 SER 6 HA -0.00 0.21 0.76 -0.75 4.49 4.71 2da3A4 SER 6 HB2 -0.00 -0.10 -0.01 -0.04 3.95 3.80 2da3A4 SER 6 HB3 -0.00 -0.01 0.00 -0.04 3.93 3.88 2da3A4 GLY 7 H -0.00 0.25 0.18 -0.55 8.43 8.31 2da3A4 GLY 7 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2da3A4 GLY 7 HA3 -0.00 0.11 0.29 -0.51 4.01 3.91 2da3A4 GLY 8 H -0.00 0.17 0.07 -0.55 8.43 8.12 2da3A4 GLY 8 HA2 -0.00 0.14 0.74 -0.51 4.01 4.38 2da3A4 GLY 8 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2da3A4 THR 9 H -0.00 0.36 0.08 -0.55 8.28 8.16 2da3A4 THR 9 HA -0.00 0.12 0.79 -0.75 4.39 4.54 2da3A4 THR 9 HB -0.00 0.03 0.01 -0.04 4.32 4.31 2da3A4 THR 9 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 2da3A4 GLY 10 H -0.00 0.19 0.04 -0.55 8.43 8.11 2da3A4 GLY 10 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2da3A4 GLY 10 HA3 -0.00 0.21 0.95 -0.51 4.01 4.66 2da3A4 GLY 11 H -0.00 0.31 0.06 -0.55 8.43 8.25 2da3A4 GLY 11 HA2 -0.00 -0.00 0.22 -0.51 4.01 3.72 2da3A4 GLY 11 HA3 -0.00 0.19 0.64 -0.51 4.01 4.34 2da3A4 GLU 12 H -0.00 0.13 0.09 -0.55 8.60 8.28 2da3A4 GLU 12 HA -0.00 0.07 0.55 -0.75 4.29 4.15 2da3A4 GLU 12 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.22 2da3A4 GLU 12 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 2da3A4 GLU 12 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.25 2da3A4 GLU 12 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2da3A4 GLU 13 H -0.00 0.18 0.27 -0.55 8.60 8.50 2da3A4 GLU 13 HA -0.00 0.18 0.78 -0.75 4.29 4.49 2da3A4 GLU 13 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2da3A4 GLU 13 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2da3A4 GLU 13 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.14 2da3A4 GLU 13 HG3 -0.00 0.14 -0.11 -0.04 2.34 2.33 2da3A4 PRO 14 HA -0.01 0.03 0.44 -0.51 4.44 4.39 2da3A4 PRO 14 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.22 2da3A4 PRO 14 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2da3A4 PRO 14 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2da3A4 PRO 14 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2da3A4 PRO 14 HD2 -0.00 0.07 0.21 -0.04 3.68 3.91 2da3A4 PRO 14 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2da3A4 GLN 15 H -0.01 0.13 0.19 -0.55 8.47 8.23 2da3A4 GLN 15 HA -0.02 0.10 0.70 -0.75 4.36 4.39 2da3A4 GLN 15 HB2 -0.03 0.00 0.02 -0.04 2.15 2.10 2da3A4 GLN 15 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2da3A4 GLN 15 HG2 -0.02 -0.05 0.20 -0.04 2.40 2.48 2da3A4 GLN 15 HG3 -0.04 0.04 0.04 -0.04 2.39 2.38 2da3A4 GLN 15 HE21 -0.01 0.01 0.06 -0.04 6.97 6.99 2da3A4 GLN 15 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.65 2da3A4 ARG 16 H -0.03 0.23 0.16 -0.55 8.46 8.27 2da3A4 ARG 16 HA -0.07 0.16 0.88 -0.75 4.34 4.56 2da3A4 ARG 16 HB2 -0.02 0.02 -0.17 -0.04 1.90 1.68 2da3A4 ARG 16 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.75 2da3A4 ARG 16 HG2 -0.03 0.07 -0.30 -0.04 1.67 1.36 2da3A4 ARG 16 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 2da3A4 ARG 16 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2da3A4 ARG 16 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2da3A4 ASP 17 H -0.11 0.20 0.13 -0.55 8.40 8.07 2da3A4 ASP 17 HA -0.05 0.05 0.69 -0.75 4.63 4.57 2da3A4 ASP 17 HB2 -0.11 0.03 0.04 -0.04 2.71 2.63 2da3A4 ASP 17 HB3 -0.06 0.06 0.11 -0.04 2.70 2.77 2da3A4 LYS 18 H -0.03 0.01 0.23 -0.55 8.42 8.07 2da3A4 LYS 18 HA -0.02 0.23 0.93 -0.75 4.32 4.70 2da3A4 LYS 18 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 2da3A4 LYS 18 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2da3A4 LYS 18 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 2da3A4 LYS 18 HG3 -0.02 0.06 -0.21 -0.04 1.46 1.26 2da3A4 LYS 18 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2da3A4 LYS 18 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2da3A4 LYS 18 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 2da3A4 LYS 18 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2da3A4 ARG 19 H -0.02 -0.02 0.21 -0.55 8.46 8.07 2da3A4 ARG 19 HA -0.01 0.17 0.73 -0.75 4.34 4.47 2da3A4 ARG 19 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 2da3A4 ARG 19 HB3 -0.01 0.01 0.08 -0.04 1.80 1.83 2da3A4 ARG 19 HG2 -0.02 -0.07 0.12 -0.04 1.67 1.66 2da3A4 ARG 19 HG3 -0.02 0.01 -0.22 -0.04 1.67 1.40 2da3A4 ARG 19 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 2da3A4 ARG 19 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2da3A4 LEU 20 H -0.01 0.19 0.15 -0.55 8.37 8.16 2da3A4 LEU 20 HA -0.02 0.23 0.87 -0.75 4.35 4.67 2da3A4 LEU 20 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.63 2da3A4 LEU 20 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 2da3A4 LEU 20 HG -0.03 0.17 -0.26 -0.04 1.64 1.48 2da3A4 LEU 20 HD13 -0.02 -0.02 -0.44 -0.04 0.93 0.41 2da3A4 LEU 20 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 2da3A4 ARG 21 H -0.02 0.26 0.17 -0.55 8.46 8.32 2da3A4 ARG 21 HA -0.01 0.18 0.98 -0.75 4.34 4.74 2da3A4 ARG 21 HB2 -0.01 0.06 0.01 -0.04 1.90 1.91 2da3A4 ARG 21 HB3 -0.01 -0.08 0.01 -0.04 1.80 1.68 2da3A4 ARG 21 HG2 -0.01 -0.02 -0.29 -0.04 1.67 1.31 2da3A4 ARG 21 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 2da3A4 ARG 21 HD2 -0.00 -0.03 0.14 -0.04 3.22 3.29 2da3A4 ARG 21 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.21 2da3A4 THR 22 H 0.00 0.11 0.17 -0.55 8.28 8.02 2da3A4 THR 22 HA 0.01 0.02 0.50 -0.75 4.39 4.16 2da3A4 THR 22 HB 0.01 -0.07 0.18 -0.04 4.32 4.40 2da3A4 THR 22 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2da3A4 THR 23 H 0.01 -0.03 0.03 -0.55 8.28 7.73 2da3A4 THR 23 HA 0.02 0.05 0.31 -0.75 4.39 4.02 2da3A4 THR 23 HB 0.01 0.02 0.17 -0.04 4.32 4.47 2da3A4 THR 23 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 2da3A4 ILE 24 H 0.01 0.15 0.18 -0.55 8.25 8.05 2da3A4 ILE 24 HA -0.04 0.23 0.87 -0.75 4.18 4.49 2da3A4 ILE 24 HB 0.01 -0.02 -0.00 -0.04 1.89 1.84 2da3A4 ILE 24 HG12 -0.05 0.09 -0.11 -0.04 1.49 1.38 2da3A4 ILE 24 HG13 0.02 -0.07 -0.38 -0.04 1.21 0.74 2da3A4 ILE 24 HG23 -0.14 0.01 0.05 -0.04 0.93 0.82 2da3A4 ILE 24 HD13 0.04 0.00 -0.05 -0.04 0.88 0.82 2da3A4 THR 25 H -0.05 0.16 0.19 -0.55 8.28 8.02 2da3A4 THR 25 HA -0.01 0.32 0.97 -0.75 4.39 4.92 2da3A4 THR 25 HB -0.02 0.01 0.13 -0.04 4.32 4.40 2da3A4 THR 25 HG23 -0.02 0.06 -0.13 -0.04 1.22 1.08 2da3A4 PRO 26 HA 0.03 0.10 0.45 -0.51 4.44 4.50 2da3A4 PRO 26 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 2da3A4 PRO 26 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2da3A4 PRO 26 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 2da3A4 PRO 26 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 2da3A4 PRO 26 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 2da3A4 PRO 26 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 2da3A4 GLU 27 H -0.01 0.04 -0.42 -0.55 8.60 7.66 2da3A4 GLU 27 HA -0.00 0.21 0.74 -0.75 4.29 4.48 2da3A4 GLU 27 HB2 -0.02 0.01 -0.00 -0.04 2.09 2.03 2da3A4 GLU 27 HB3 -0.02 0.07 0.08 -0.04 1.99 2.09 2da3A4 GLU 27 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.29 2da3A4 GLU 27 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.17 2da3A4 GLN 28 H -0.05 0.10 -0.23 -0.55 8.47 7.75 2da3A4 GLN 28 HA -0.07 0.25 0.76 -0.75 4.36 4.54 2da3A4 GLN 28 HB2 -0.10 -0.10 0.19 -0.04 2.15 2.10 2da3A4 GLN 28 HB3 -0.14 0.03 -0.02 -0.04 2.02 1.85 2da3A4 GLN 28 HG2 -0.07 0.27 0.03 -0.04 2.40 2.59 2da3A4 GLN 28 HG3 -0.06 -0.14 -0.07 -0.04 2.39 2.08 2da3A4 GLN 28 HE21 -0.08 0.45 -0.34 -0.04 6.97 6.96 2da3A4 GLN 28 HE22 -0.07 0.07 -0.36 -0.04 7.69 7.30 2da3A4 LEU 29 H -0.10 0.41 0.10 -0.55 8.37 8.24 2da3A4 LEU 29 HA -0.48 0.05 0.33 -0.75 4.35 3.50 2da3A4 LEU 29 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 2da3A4 LEU 29 HB3 0.18 0.04 -0.05 -0.04 1.64 1.77 2da3A4 LEU 29 HG -0.14 -0.02 0.04 -0.04 1.64 1.48 2da3A4 LEU 29 HD13 0.13 0.00 -0.08 -0.04 0.93 0.94 2da3A4 LEU 29 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.74 2da3A4 GLU 30 H 0.04 0.19 -0.34 -0.55 8.60 7.95 2da3A4 GLU 30 HA 0.18 0.02 0.30 -0.75 4.29 4.04 2da3A4 GLU 30 HB2 0.02 0.06 -0.04 -0.04 2.09 2.09 2da3A4 GLU 30 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 2da3A4 GLU 30 HG2 0.07 -0.04 0.06 -0.04 2.34 2.38 2da3A4 GLU 30 HG3 0.02 0.02 -0.09 -0.04 2.34 2.24 2da3A4 ILE 31 H -0.03 0.26 -0.34 -0.55 8.25 7.59 2da3A4 ILE 31 HA 0.01 -0.00 0.38 -0.75 4.18 3.82 2da3A4 ILE 31 HB -0.08 0.12 0.11 -0.04 1.89 2.00 2da3A4 ILE 31 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2da3A4 ILE 31 HG13 -0.02 -0.07 0.09 -0.04 1.21 1.17 2da3A4 ILE 31 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2da3A4 ILE 31 HD13 -0.05 0.04 0.11 -0.04 0.88 0.94 2da3A4 LEU 32 H -0.22 0.42 -0.11 -0.55 8.37 7.92 2da3A4 LEU 32 HA -0.07 0.01 0.42 -0.75 4.35 3.95 2da3A4 LEU 32 HB2 -1.28 0.03 0.14 -0.04 1.64 0.49 2da3A4 LEU 32 HB3 -1.20 -0.01 0.00 -0.04 1.64 0.40 2da3A4 LEU 32 HG -0.41 0.15 -0.09 -0.04 1.64 1.26 2da3A4 LEU 32 HD13 -0.97 -0.03 -0.09 -0.04 0.93 -0.20 2da3A4 LEU 32 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 2da3A4 TYR 33 H -0.15 0.70 -0.04 -0.55 8.29 8.25 2da3A4 TYR 33 HA 0.35 0.02 0.38 -0.75 4.56 4.55 2da3A4 TYR 33 HB2 0.06 0.09 0.08 -0.04 3.06 3.25 2da3A4 TYR 33 HB3 0.13 -0.01 -0.04 -0.04 2.98 3.02 2da3A4 TYR 33 HD2 0.16 -0.03 -0.15 -0.04 7.15 7.09 2da3A4 TYR 33 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 2da3A4 GLN 34 H 0.16 0.68 -0.12 -0.55 8.47 8.65 2da3A4 GLN 34 HA 0.13 0.00 0.39 -0.75 4.36 4.13 2da3A4 GLN 34 HB2 0.08 0.14 0.15 -0.04 2.15 2.49 2da3A4 GLN 34 HB3 0.08 -0.03 -0.03 -0.04 2.02 1.99 2da3A4 GLN 34 HG2 0.08 0.03 0.02 -0.04 2.40 2.49 2da3A4 GLN 34 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 2da3A4 GLN 34 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 2da3A4 GLN 34 HE22 0.04 -0.01 0.00 -0.04 7.69 7.69 2da3A4 LYS 35 H 0.14 0.47 -0.24 -0.55 8.42 8.23 2da3A4 LYS 35 HA 0.14 -0.00 0.48 -0.75 4.32 4.18 2da3A4 LYS 35 HB2 0.31 0.12 0.17 -0.04 1.87 2.43 2da3A4 LYS 35 HB3 0.25 -0.09 0.06 -0.04 1.79 1.96 2da3A4 LYS 35 HG2 0.09 0.14 0.12 -0.04 1.46 1.78 2da3A4 LYS 35 HG3 0.10 -0.08 -0.00 -0.04 1.46 1.43 2da3A4 LYS 35 HD2 0.10 -0.07 0.01 -0.04 1.69 1.69 2da3A4 LYS 35 HD3 0.10 -0.01 0.02 -0.04 1.68 1.75 2da3A4 LYS 35 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 2da3A4 LYS 35 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.97 2da3A4 TYR 36 H 0.28 0.52 -0.17 -0.55 8.29 8.37 2da3A4 TYR 36 HA 0.21 0.37 0.48 -0.75 4.56 4.87 2da3A4 TYR 36 HB2 -0.38 -0.02 0.08 -0.04 3.06 2.69 2da3A4 TYR 36 HB3 0.11 0.04 0.19 -0.04 2.98 3.27 2da3A4 TYR 36 HD2 -0.09 0.02 0.00 -0.04 7.15 7.04 2da3A4 TYR 36 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 2da3A4 LEU 37 H 0.22 0.68 -0.01 -0.55 8.37 8.72 2da3A4 LEU 37 HA -0.11 -0.01 0.29 -0.75 4.35 3.78 2da3A4 LEU 37 HB2 0.08 0.08 0.09 -0.04 1.64 1.85 2da3A4 LEU 37 HB3 0.04 -0.05 0.01 -0.04 1.64 1.59 2da3A4 LEU 37 HG 0.26 0.16 0.09 -0.04 1.64 2.12 2da3A4 LEU 37 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.83 2da3A4 LEU 37 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 2da3A4 LEU 38 H 0.06 0.28 -0.51 -0.55 8.37 7.64 2da3A4 LEU 38 HA 0.00 0.06 0.61 -0.75 4.35 4.27 2da3A4 LEU 38 HB2 0.03 -0.09 0.07 -0.04 1.64 1.62 2da3A4 LEU 38 HB3 0.05 0.07 0.09 -0.04 1.64 1.81 2da3A4 LEU 38 HG 0.09 0.29 0.09 -0.04 1.64 2.07 2da3A4 LEU 38 HD13 0.04 -0.05 -0.23 -0.04 0.93 0.66 2da3A4 LEU 38 HD23 0.07 -0.01 0.00 -0.04 0.89 0.91 2da3A4 ASP 39 H 0.07 0.48 -0.20 -0.55 8.40 8.19 2da3A4 ASP 39 HA 0.03 0.03 0.88 -0.75 4.63 4.81 2da3A4 ASP 39 HB2 0.08 -0.03 -0.08 -0.04 2.71 2.64 2da3A4 ASP 39 HB3 0.17 0.02 0.17 -0.04 2.70 3.02 2da3A4 SER 40 H -0.04 0.13 0.07 -0.55 8.46 8.07 2da3A4 SER 40 HA 0.07 0.18 0.88 -0.75 4.49 4.87 2da3A4 SER 40 HB2 -0.12 -0.04 0.01 -0.04 3.95 3.76 2da3A4 SER 40 HB3 -0.16 -0.05 0.11 -0.04 3.93 3.78 2da3A4 ASN 41 H 0.06 -0.01 -0.09 -0.55 8.53 7.95 2da3A4 ASN 41 HA 0.10 0.24 0.84 -0.75 4.76 5.19 2da3A4 ASN 41 HB2 0.03 -0.04 0.07 -0.04 2.88 2.90 2da3A4 ASN 41 HB3 0.04 -0.03 0.20 -0.04 2.79 2.96 2da3A4 ASN 41 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 2da3A4 ASN 41 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 2da3A4 PRO 42 HA 0.02 0.03 0.42 -0.51 4.44 4.41 2da3A4 PRO 42 HB2 -0.07 -0.08 -0.06 -0.04 2.28 2.04 2da3A4 PRO 42 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 2da3A4 PRO 42 HG2 -0.09 -0.01 -0.11 -0.04 2.03 1.78 2da3A4 PRO 42 HG3 0.03 0.18 -0.09 -0.04 2.03 2.11 2da3A4 PRO 42 HD2 0.23 0.26 -0.49 -0.04 3.68 3.64 2da3A4 PRO 42 HD3 0.23 0.10 -0.62 -0.04 3.65 3.31 2da3A4 THR 43 H -0.01 0.07 0.19 -0.55 8.28 7.98 2da3A4 THR 43 HA -0.00 0.29 0.78 -0.75 4.39 4.71 2da3A4 THR 43 HB -0.00 0.16 0.09 -0.04 4.32 4.53 2da3A4 THR 43 HG23 -0.01 -0.05 0.06 -0.04 1.22 1.18 2da3A4 ARG 44 H -0.01 0.24 0.14 -0.55 8.46 8.28 2da3A4 ARG 44 HA -0.03 0.09 0.30 -0.75 4.34 3.96 2da3A4 ARG 44 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 2da3A4 ARG 44 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 2da3A4 ARG 44 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.63 2da3A4 ARG 44 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.58 2da3A4 ARG 44 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2da3A4 ARG 44 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20 2da3A4 LYS 45 H -0.01 0.05 -0.38 -0.55 8.42 7.52 2da3A4 LYS 45 HA -0.01 0.08 0.35 -0.75 4.32 3.99 2da3A4 LYS 45 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 2da3A4 LYS 45 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.75 2da3A4 LYS 45 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 2da3A4 LYS 45 HG3 -0.02 0.00 -0.06 -0.04 1.46 1.34 2da3A4 LYS 45 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 2da3A4 LYS 45 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 2da3A4 LYS 45 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2da3A4 LYS 45 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2da3A4 MET 46 H -0.02 0.14 -0.08 -0.55 8.47 7.96 2da3A4 MET 46 HA 0.02 0.03 0.43 -0.75 4.52 4.25 2da3A4 MET 46 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 2da3A4 MET 46 HB3 -0.01 0.06 0.04 -0.04 2.03 2.08 2da3A4 MET 46 HG2 -0.02 -0.09 0.13 -0.04 2.63 2.62 2da3A4 MET 46 HG3 -0.01 -0.11 0.15 -0.04 2.56 2.55 2da3A4 MET 46 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.99 2da3A4 LEU 47 H -0.08 0.42 -0.18 -0.55 8.37 7.98 2da3A4 LEU 47 HA -0.21 0.03 0.24 -0.75 4.35 3.66 2da3A4 LEU 47 HB2 -0.07 0.07 0.01 -0.04 1.64 1.61 2da3A4 LEU 47 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.41 2da3A4 LEU 47 HG -0.17 -0.01 -0.24 -0.04 1.64 1.19 2da3A4 LEU 47 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 2da3A4 LEU 47 HD23 -0.56 0.02 -0.05 -0.04 0.89 0.27 2da3A4 ASP 48 H -0.02 0.49 -0.50 -0.55 8.40 7.83 2da3A4 ASP 48 HA -0.00 -0.02 0.45 -0.75 4.63 4.30 2da3A4 ASP 48 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 2da3A4 ASP 48 HB3 0.01 0.13 0.16 -0.04 2.70 2.96 2da3A4 HIS 49 H 0.09 0.54 0.09 -0.55 8.41 8.59 2da3A4 HIS 49 HA 0.00 0.03 0.46 -0.75 4.63 4.38 2da3A4 HIS 49 HB2 -0.02 0.02 0.15 -0.04 3.26 3.36 2da3A4 HIS 49 HB3 -0.01 0.01 0.24 -0.04 3.20 3.39 2da3A4 HIS 49 HD2 0.01 0.00 -0.09 -0.04 6.97 6.85 2da3A4 HIS 49 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2da3A4 ILE 50 H 0.08 0.71 0.07 -0.55 8.25 8.57 2da3A4 ILE 50 HA -0.02 0.01 0.36 -0.75 4.18 3.78 2da3A4 ILE 50 HB -0.05 0.07 0.00 -0.04 1.89 1.87 2da3A4 ILE 50 HG12 0.08 0.01 0.00 -0.04 1.49 1.54 2da3A4 ILE 50 HG13 0.08 -0.02 0.06 -0.04 1.21 1.30 2da3A4 ILE 50 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2da3A4 ILE 50 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.52 2da3A4 ALA 51 H -0.03 0.46 -0.40 -0.55 8.40 7.89 2da3A4 ALA 51 HA -0.05 -0.05 0.40 -0.75 4.34 3.89 2da3A4 ALA 51 HB3 -0.02 0.05 0.11 -0.04 1.41 1.52 2da3A4 HIS 52 H 0.00 0.45 -0.49 -0.55 8.41 7.83 2da3A4 HIS 52 HA -0.07 0.03 0.61 -0.75 4.63 4.45 2da3A4 HIS 52 HB2 -0.07 0.01 0.14 -0.04 3.26 3.30 2da3A4 HIS 52 HB3 -0.22 0.14 0.26 -0.04 3.20 3.33 2da3A4 HIS 52 HD2 -0.15 -0.00 -0.14 -0.04 6.97 6.63 2da3A4 HIS 52 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2da3A4 GLU 53 H -0.13 0.45 0.02 -0.55 8.60 8.40 2da3A4 GLU 53 HA -0.16 0.10 0.58 -0.75 4.29 4.06 2da3A4 GLU 53 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.02 2da3A4 GLU 53 HB3 -0.24 -0.01 0.08 -0.04 1.99 1.79 2da3A4 GLU 53 HG2 -0.08 0.17 0.20 -0.04 2.34 2.59 2da3A4 GLU 53 HG3 -0.06 0.02 -0.33 -0.04 2.34 1.93 2da3A4 VAL 54 H -0.10 0.53 -0.02 -0.55 8.24 8.11 2da3A4 VAL 54 HA -0.08 0.08 0.51 -0.75 4.13 3.88 2da3A4 VAL 54 HB -0.10 -0.04 -0.03 -0.04 2.12 1.92 2da3A4 VAL 54 HG13 -0.12 -0.01 0.02 -0.04 0.97 0.83 2da3A4 VAL 54 HG23 -0.07 -0.04 -0.04 -0.04 0.95 0.75 2da3A4 GLY 55 H -0.12 0.16 -0.56 -0.55 8.43 7.37 2da3A4 GLY 55 HA2 -0.12 0.08 0.23 -0.51 4.01 3.69 2da3A4 GLY 55 HA3 -0.10 0.03 0.44 -0.51 4.01 3.88 2da3A4 LEU 56 H -0.07 0.39 0.04 -0.55 8.37 8.17 2da3A4 LEU 56 HA -0.05 0.14 0.94 -0.75 4.35 4.63 2da3A4 LEU 56 HB2 -0.09 0.00 -0.23 -0.04 1.64 1.28 2da3A4 LEU 56 HB3 -0.08 -0.03 -0.08 -0.04 1.64 1.41 2da3A4 LEU 56 HG -0.04 0.03 0.04 -0.04 1.64 1.63 2da3A4 LEU 56 HD13 -0.05 0.06 0.12 -0.04 0.93 1.02 2da3A4 LEU 56 HD23 -0.12 -0.06 -0.05 -0.04 0.89 0.62 2da3A4 LYS 57 H -0.02 0.26 0.13 -0.55 8.42 8.24 2da3A4 LYS 57 HA -0.01 0.03 0.33 -0.75 4.32 3.92 2da3A4 LYS 57 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2da3A4 LYS 57 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 2da3A4 LYS 57 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2da3A4 LYS 57 HG3 -0.00 0.03 -0.41 -0.04 1.46 1.03 2da3A4 LYS 57 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2da3A4 LYS 57 HD3 -0.00 0.12 -0.23 -0.04 1.68 1.52 2da3A4 LYS 57 HE2 0.00 0.06 -0.04 -0.04 2.99 2.97 2da3A4 LYS 57 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.82 2da3A4 LYS 58 H -0.00 0.17 0.18 -0.55 8.42 8.21 2da3A4 LYS 58 HA -0.01 0.18 0.41 -0.75 4.32 4.15 2da3A4 LYS 58 HB2 0.01 0.06 0.16 -0.04 1.87 2.05 2da3A4 LYS 58 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 2da3A4 LYS 58 HG2 -0.01 0.16 0.07 -0.04 1.46 1.65 2da3A4 LYS 58 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 2da3A4 LYS 58 HD2 -0.00 -0.05 -0.29 -0.04 1.69 1.32 2da3A4 LYS 58 HD3 -0.02 0.01 -0.17 -0.04 1.68 1.46 2da3A4 LYS 58 HE2 -0.02 0.01 -0.34 -0.04 2.99 2.60 2da3A4 LYS 58 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2da3A4 ARG 59 H 0.01 0.08 -0.24 -0.55 8.46 7.76 2da3A4 ARG 59 HA 0.02 0.07 0.38 -0.75 4.34 4.06 2da3A4 ARG 59 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2da3A4 ARG 59 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 2da3A4 ARG 59 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 2da3A4 ARG 59 HG3 0.03 -0.01 -0.09 -0.04 1.67 1.56 2da3A4 ARG 59 HD2 0.02 0.04 -0.01 -0.04 3.22 3.22 2da3A4 ARG 59 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2da3A4 VAL 60 H 0.03 0.10 -0.17 -0.55 8.24 7.64 2da3A4 VAL 60 HA 0.08 -0.00 0.36 -0.75 4.13 3.81 2da3A4 VAL 60 HB 0.01 0.11 0.07 -0.04 2.12 2.27 2da3A4 VAL 60 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.93 2da3A4 VAL 60 HG23 0.02 -0.02 0.14 -0.04 0.95 1.05 2da3A4 VAL 61 H 0.03 0.52 -0.38 -0.55 8.24 7.86 2da3A4 VAL 61 HA 0.10 0.02 0.42 -0.75 4.13 3.92 2da3A4 VAL 61 HB -0.01 0.13 0.09 -0.04 2.12 2.29 2da3A4 VAL 61 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2da3A4 VAL 61 HG23 -0.06 0.04 -0.15 -0.04 0.95 0.74 2da3A4 GLN 62 H 0.05 0.59 -0.07 -0.55 8.47 8.50 2da3A4 GLN 62 HA -0.02 0.03 0.46 -0.75 4.36 4.08 2da3A4 GLN 62 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 2da3A4 GLN 62 HB3 0.03 0.06 0.23 -0.04 2.02 2.30 2da3A4 GLN 62 HG2 0.04 0.01 -0.31 -0.04 2.40 2.11 2da3A4 GLN 62 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 2da3A4 GLN 62 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2da3A4 GLN 62 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2da3A4 VAL 63 H 0.11 0.77 0.05 -0.55 8.24 8.62 2da3A4 VAL 63 HA 0.08 0.03 0.48 -0.75 4.13 3.97 2da3A4 VAL 63 HB 0.10 0.07 0.07 -0.04 2.12 2.32 2da3A4 VAL 63 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.85 2da3A4 VAL 63 HG23 0.05 0.03 0.01 -0.04 0.95 0.99 2da3A4 TRP 64 H 0.31 0.53 -0.20 -0.55 7.97 8.06 2da3A4 TRP 64 HA -0.03 -0.03 0.32 -0.75 4.62 4.12 2da3A4 TRP 64 HB2 -0.00 0.18 0.17 -0.04 3.23 3.53 2da3A4 TRP 64 HB3 0.11 0.11 0.07 -0.04 3.23 3.47 2da3A4 TRP 64 HD1 -0.09 -0.01 0.01 -0.04 7.22 7.09 2da3A4 TRP 64 HE1 -0.23 -0.03 -0.02 -0.04 10.20 9.89 2da3A4 TRP 64 HE3 -0.37 0.12 -0.41 -0.04 7.59 6.89 2da3A4 TRP 64 HZ2 -1.82 -0.03 -0.05 -0.04 7.44 5.51 2da3A4 TRP 64 HZ3 -1.13 0.09 -0.14 -0.04 7.13 5.91 2da3A4 TRP 64 HH2 -0.85 -0.01 -0.15 -0.04 7.19 6.14 2da3A4 PHE 65 H 0.49 0.23 -0.93 -0.55 8.34 7.58 2da3A4 PHE 65 HA -0.12 0.08 0.62 -0.75 4.62 4.44 2da3A4 PHE 65 HB2 0.15 0.22 0.16 -0.04 3.15 3.64 2da3A4 PHE 65 HB3 0.14 0.02 -0.02 -0.04 3.06 3.16 2da3A4 PHE 65 HD2 0.38 0.09 -0.01 -0.04 7.28 7.70 2da3A4 PHE 65 HE2 0.15 0.11 -0.02 -0.04 7.38 7.59 2da3A4 PHE 65 HZ 0.17 -0.04 -0.07 -0.04 7.32 7.34 2da3A4 GLN 66 H 0.17 0.34 0.12 -0.55 8.47 8.55 2da3A4 GLN 66 HA 0.07 0.06 0.42 -0.75 4.36 4.15 2da3A4 GLN 66 HB2 0.04 -0.02 0.10 -0.04 2.15 2.22 2da3A4 GLN 66 HB3 0.07 0.04 0.18 -0.04 2.02 2.27 2da3A4 GLN 66 HG2 0.04 0.08 0.23 -0.04 2.40 2.71 2da3A4 GLN 66 HG3 -0.00 0.03 -0.32 -0.04 2.39 2.06 2da3A4 GLN 66 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2da3A4 GLN 66 HE22 0.01 0.02 -0.07 -0.04 7.69 7.60 2da3A4 ASN 67 H -0.08 0.63 -0.30 -0.55 8.53 8.23 2da3A4 ASN 67 HA -0.10 0.04 0.43 -0.75 4.76 4.39 2da3A4 ASN 67 HB2 -0.24 0.08 0.01 -0.04 2.88 2.69 2da3A4 ASN 67 HB3 -0.20 -0.02 -0.08 -0.04 2.79 2.45 2da3A4 ASN 67 HD21 -0.05 0.00 -0.19 -0.04 7.03 6.76 2da3A4 ASN 67 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 2da3A4 THR 68 H -0.51 0.35 -0.20 -0.55 8.28 7.37 2da3A4 THR 68 HA -0.45 -0.01 0.37 -0.75 4.39 3.56 2da3A4 THR 68 HB -1.04 0.12 0.21 -0.04 4.32 3.57 2da3A4 THR 68 HG23 -0.90 -0.03 -0.04 -0.04 1.22 0.21 2da3A4 ARG 69 H -0.18 0.56 -0.15 -0.55 8.46 8.14 2da3A4 ARG 69 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 2da3A4 ARG 69 HB2 0.03 0.12 0.14 -0.04 1.90 2.15 2da3A4 ARG 69 HB3 0.05 -0.03 -0.04 -0.04 1.80 1.73 2da3A4 ARG 69 HG2 0.19 -0.07 0.06 -0.04 1.67 1.81 2da3A4 ARG 69 HG3 0.29 0.09 0.09 -0.04 1.67 2.10 2da3A4 ARG 69 HD2 0.16 0.34 0.10 -0.04 3.22 3.77 2da3A4 ARG 69 HD3 0.10 -0.05 0.03 -0.04 3.22 3.25 2da3A4 ALA 70 H -0.06 0.39 -0.29 -0.55 8.40 7.89 2da3A4 ALA 70 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 2da3A4 ALA 70 HB3 -0.05 0.05 0.12 -0.04 1.41 1.49 2da3A4 ARG 71 H -0.09 0.39 -0.41 -0.55 8.46 7.80 2da3A4 ARG 71 HA -0.04 0.05 0.50 -0.75 4.34 4.09 2da3A4 ARG 71 HB2 -0.10 0.14 0.19 -0.04 1.90 2.09 2da3A4 ARG 71 HB3 -0.05 -0.03 0.01 -0.04 1.80 1.68 2da3A4 ARG 71 HG2 -0.07 -0.05 0.01 -0.04 1.67 1.53 2da3A4 ARG 71 HG3 -0.10 0.06 0.03 -0.04 1.67 1.62 2da3A4 ARG 71 HD2 -0.18 0.03 0.04 -0.04 3.22 3.06 2da3A4 ARG 71 HD3 -0.09 -0.04 -0.00 -0.04 3.22 3.04 2da3A4 GLU 72 H -0.03 0.45 0.08 -0.55 8.60 8.55 2da3A4 GLU 72 HA 0.01 0.00 0.32 -0.75 4.29 3.87 2da3A4 GLU 72 HB2 0.06 0.06 0.18 -0.04 2.09 2.35 2da3A4 GLU 72 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.93 2da3A4 GLU 72 HG2 0.05 -0.01 0.03 -0.04 2.34 2.36 2da3A4 GLU 72 HG3 0.19 -0.02 -0.03 -0.04 2.34 2.44 2da3A4 ARG 73 H 0.00 0.74 -0.25 -0.55 8.46 8.40 2da3A4 ARG 73 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2da3A4 ARG 73 HB2 0.01 -0.09 0.08 -0.04 1.90 1.85 2da3A4 ARG 73 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2da3A4 ARG 73 HG2 -0.01 0.09 0.04 -0.04 1.67 1.76 2da3A4 ARG 73 HG3 -0.00 0.08 -0.29 -0.04 1.67 1.42 2da3A4 ARG 73 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.06 2da3A4 ARG 73 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2da3A4 LYS 74 H -0.01 0.34 -0.59 -0.55 8.42 7.61 2da3A4 LYS 74 HA -0.01 0.03 0.53 -0.75 4.32 4.12 2da3A4 LYS 74 HB2 -0.02 0.21 0.27 -0.04 1.87 2.29 2da3A4 LYS 74 HB3 -0.02 -0.02 0.26 -0.04 1.79 1.97 2da3A4 LYS 74 HG2 -0.01 -0.19 0.12 -0.04 1.46 1.34 2da3A4 LYS 74 HG3 -0.01 0.33 0.14 -0.04 1.46 1.88 2da3A4 LYS 74 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2da3A4 LYS 74 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 2da3A4 LYS 74 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 2da3A4 LYS 74 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.98 2da3A4 SER 75 H -0.00 0.34 -0.77 -0.55 8.46 7.48 2da3A4 SER 75 HA -0.00 0.09 0.50 -0.75 4.49 4.31 2da3A4 SER 75 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 2da3A4 SER 75 HB3 -0.00 -0.08 -0.04 -0.04 3.93 3.77 2da3A4 GLY 76 H -0.00 0.10 0.01 -0.55 8.43 7.98 2da3A4 GLY 76 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 2da3A4 GLY 76 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 2da3A4 PRO 77 HA -0.00 0.01 0.44 -0.51 4.44 4.38 2da3A4 PRO 77 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 2da3A4 PRO 77 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 2da3A4 PRO 77 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 2da3A4 PRO 77 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 2da3A4 PRO 77 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2da3A4 PRO 77 HD3 -0.00 0.07 0.16 -0.04 3.65 3.85 2da3A4 SER 78 H -0.00 0.14 0.16 -0.55 8.46 8.21 2da3A4 SER 78 HA -0.01 0.19 0.82 -0.75 4.49 4.74 2da3A4 SER 78 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.87 2da3A4 SER 78 HB3 -0.01 0.24 -0.16 -0.04 3.93 3.96 2da3A4 SER 79 H -0.01 0.14 0.10 -0.55 8.46 8.14 2da3A4 SER 79 HA -0.01 -0.02 0.34 -0.75 4.49 4.04 2da3A4 SER 79 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2da3A4 SER 79 HB3 -0.01 0.00 0.15 -0.04 3.93 4.03 2da3A4 GLY 80 H -0.00 0.18 0.12 -0.55 8.43 8.18 2da3A4 GLY 80 HA2 -0.00 0.05 0.25 -0.51 4.01 3.79 2da3A4 GLY 80 HA3 -0.00 0.15 0.28 -0.51 4.01 3.92