============================================================================= 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 0.129 2.863 -4.260 -99.200 -91.000 TYR 36 0.840 1.782 4.319 3.000 -99.200 -91.000 HIS 49 0.900 -1.703 -12.584 6.049 -99.200 -91.000 HIS 52 0.900 1.159 -16.516 1.967 -99.200 -91.000 TRP 64 1.040 5.493 0.030 -3.171 -99.200 -91.000 TRP6 64 1.020 3.609 0.685 -1.911 -99.200 -91.000 PHE 65 1.000 3.489 -1.049 3.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da3A17 GLY 1 HA2 0.03 -0.06 0.13 -0.51 4.01 3.60 2da3A17 GLY 1 HA3 0.02 -0.02 0.16 -0.51 4.01 3.66 2da3A17 SER 2 H 0.02 0.09 0.08 -0.55 8.46 8.10 2da3A17 SER 2 HA 0.01 -0.03 0.32 -0.75 4.49 4.04 2da3A17 SER 2 HB2 0.01 -0.03 -0.18 -0.04 3.95 3.70 2da3A17 SER 2 HB3 0.01 0.20 0.16 -0.04 3.93 4.26 2da3A17 SER 3 H 0.02 0.01 -0.16 -0.55 8.46 7.78 2da3A17 SER 3 HA 0.01 0.13 0.29 -0.75 4.49 4.17 2da3A17 SER 3 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 2da3A17 SER 3 HB3 0.02 0.02 0.03 -0.04 3.93 3.95 2da3A17 GLY 4 H 0.01 0.02 -0.27 -0.55 8.43 7.64 2da3A17 GLY 4 HA2 0.01 0.02 0.19 -0.51 4.01 3.71 2da3A17 GLY 4 HA3 0.01 0.19 0.94 -0.51 4.01 4.64 2da3A17 SER 5 H 0.01 0.19 0.08 -0.55 8.46 8.19 2da3A17 SER 5 HA 0.01 -0.02 0.41 -0.75 4.49 4.13 2da3A17 SER 5 HB2 0.00 -0.02 0.01 -0.04 3.95 3.91 2da3A17 SER 5 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 2da3A17 SER 6 H 0.01 0.01 0.20 -0.55 8.46 8.13 2da3A17 SER 6 HA 0.01 0.20 0.87 -0.75 4.49 4.81 2da3A17 SER 6 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2da3A17 SER 6 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 2da3A17 GLY 7 H 0.00 0.04 0.15 -0.55 8.43 8.09 2da3A17 GLY 7 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2da3A17 GLY 7 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 2da3A17 GLY 8 H 0.00 0.01 0.26 -0.55 8.43 8.16 2da3A17 GLY 8 HA2 0.00 0.04 0.33 -0.51 4.01 3.88 2da3A17 GLY 8 HA3 0.00 0.16 0.73 -0.51 4.01 4.40 2da3A17 THR 9 H 0.00 0.17 0.12 -0.55 8.28 8.03 2da3A17 THR 9 HA 0.00 0.28 0.86 -0.75 4.39 4.78 2da3A17 THR 9 HB 0.00 -0.02 0.00 -0.04 4.32 4.27 2da3A17 THR 9 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 2da3A17 GLY 10 H 0.00 0.15 -0.33 -0.55 8.43 7.71 2da3A17 GLY 10 HA2 0.00 0.02 0.58 -0.51 4.01 4.10 2da3A17 GLY 10 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2da3A17 GLY 11 H 0.00 0.12 0.12 -0.55 8.43 8.13 2da3A17 GLY 11 HA2 0.00 0.13 0.49 -0.51 4.01 4.13 2da3A17 GLY 11 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 2da3A17 GLU 12 H 0.00 0.17 0.13 -0.55 8.60 8.36 2da3A17 GLU 12 HA 0.00 0.18 0.86 -0.75 4.29 4.59 2da3A17 GLU 12 HB2 0.00 0.00 -0.14 -0.04 2.09 1.91 2da3A17 GLU 12 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2da3A17 GLU 12 HG2 0.00 0.07 -0.14 -0.04 2.34 2.24 2da3A17 GLU 12 HG3 0.00 0.01 0.09 -0.04 2.34 2.40 2da3A17 GLU 13 H -0.00 0.17 0.11 -0.55 8.60 8.33 2da3A17 GLU 13 HA -0.01 0.14 0.77 -0.75 4.29 4.44 2da3A17 GLU 13 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 2da3A17 GLU 13 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 2da3A17 GLU 13 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 2da3A17 GLU 13 HG3 -0.02 0.09 -0.00 -0.04 2.34 2.37 2da3A17 PRO 14 HA -0.00 0.04 0.42 -0.51 4.44 4.38 2da3A17 PRO 14 HB2 -0.00 0.04 -0.11 -0.04 2.28 2.17 2da3A17 PRO 14 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2da3A17 PRO 14 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2da3A17 PRO 14 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2da3A17 PRO 14 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2da3A17 PRO 14 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 2da3A17 GLN 15 H 0.00 0.09 0.12 -0.55 8.47 8.14 2da3A17 GLN 15 HA 0.00 0.17 0.51 -0.75 4.36 4.29 2da3A17 GLN 15 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2da3A17 GLN 15 HB3 0.01 0.01 0.14 -0.04 2.02 2.15 2da3A17 GLN 15 HG2 0.01 -0.07 0.18 -0.04 2.40 2.48 2da3A17 GLN 15 HG3 0.01 0.00 0.19 -0.04 2.39 2.55 2da3A17 GLN 15 HE21 0.01 -0.01 0.05 -0.04 6.97 6.97 2da3A17 GLN 15 HE22 0.01 -0.00 0.03 -0.04 7.69 7.69 2da3A17 ARG 16 H -0.01 0.58 0.38 -0.55 8.46 8.86 2da3A17 ARG 16 HA -0.00 0.07 0.53 -0.75 4.34 4.19 2da3A17 ARG 16 HB2 -0.02 -0.12 0.09 -0.04 1.90 1.81 2da3A17 ARG 16 HB3 -0.01 0.10 -0.26 -0.04 1.80 1.60 2da3A17 ARG 16 HG2 -0.01 0.14 -0.27 -0.04 1.67 1.48 2da3A17 ARG 16 HG3 -0.03 -0.11 -0.25 -0.04 1.67 1.24 2da3A17 ARG 16 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.13 2da3A17 ARG 16 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.09 2da3A17 ASP 17 H -0.05 0.11 0.07 -0.55 8.40 7.98 2da3A17 ASP 17 HA -0.10 0.35 0.91 -0.75 4.63 5.03 2da3A17 ASP 17 HB2 -0.26 0.03 0.23 -0.04 2.71 2.67 2da3A17 ASP 17 HB3 -0.32 0.11 0.02 -0.04 2.70 2.47 2da3A17 LYS 18 H -0.05 0.18 -0.25 -0.55 8.42 7.75 2da3A17 LYS 18 HA -0.04 0.13 0.60 -0.75 4.32 4.26 2da3A17 LYS 18 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2da3A17 LYS 18 HB3 -0.02 0.01 0.21 -0.04 1.79 1.95 2da3A17 LYS 18 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2da3A17 LYS 18 HG3 -0.03 -0.08 -0.03 -0.04 1.46 1.28 2da3A17 LYS 18 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 2da3A17 LYS 18 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 2da3A17 LYS 18 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2da3A17 LYS 18 HE3 -0.02 0.01 0.04 -0.04 2.99 2.99 2da3A17 ARG 19 H -0.06 0.39 -0.78 -0.55 8.46 7.46 2da3A17 ARG 19 HA -0.03 -0.01 0.51 -0.75 4.34 4.06 2da3A17 ARG 19 HB2 -0.03 0.09 -0.12 -0.04 1.90 1.80 2da3A17 ARG 19 HB3 -0.04 0.05 -0.06 -0.04 1.80 1.71 2da3A17 ARG 19 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2da3A17 ARG 19 HG3 -0.04 0.08 -0.29 -0.04 1.67 1.37 2da3A17 ARG 19 HD2 -0.03 -0.07 0.00 -0.04 3.22 3.08 2da3A17 ARG 19 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 2da3A17 LEU 20 H -0.03 0.14 0.03 -0.55 8.37 7.97 2da3A17 LEU 20 HA -0.04 0.29 0.72 -0.75 4.35 4.56 2da3A17 LEU 20 HB2 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2da3A17 LEU 20 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.48 2da3A17 LEU 20 HG -0.07 0.25 -0.22 -0.04 1.64 1.56 2da3A17 LEU 20 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 2da3A17 LEU 20 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 2da3A17 ARG 21 H -0.03 0.34 0.20 -0.55 8.46 8.42 2da3A17 ARG 21 HA -0.01 0.12 0.81 -0.75 4.34 4.51 2da3A17 ARG 21 HB2 -0.02 0.05 -0.08 -0.04 1.90 1.81 2da3A17 ARG 21 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.65 2da3A17 ARG 21 HG2 -0.02 0.09 -0.44 -0.04 1.67 1.26 2da3A17 ARG 21 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.52 2da3A17 ARG 21 HD2 -0.01 -0.06 0.15 -0.04 3.22 3.26 2da3A17 ARG 21 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 2da3A17 THR 22 H -0.01 0.12 0.15 -0.55 8.28 7.99 2da3A17 THR 22 HA 0.00 -0.01 0.46 -0.75 4.39 4.09 2da3A17 THR 22 HB 0.01 -0.10 0.21 -0.04 4.32 4.40 2da3A17 THR 22 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2da3A17 THR 23 H 0.00 -0.01 0.03 -0.55 8.28 7.75 2da3A17 THR 23 HA 0.02 0.06 0.31 -0.75 4.39 4.02 2da3A17 THR 23 HB 0.01 0.01 0.16 -0.04 4.32 4.46 2da3A17 THR 23 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 2da3A17 ILE 24 H 0.02 0.16 0.16 -0.55 8.25 8.03 2da3A17 ILE 24 HA -0.04 0.23 0.90 -0.75 4.18 4.52 2da3A17 ILE 24 HB 0.01 -0.01 0.00 -0.04 1.89 1.85 2da3A17 ILE 24 HG12 -0.07 0.09 -0.13 -0.04 1.49 1.33 2da3A17 ILE 24 HG13 0.03 -0.08 -0.26 -0.04 1.21 0.85 2da3A17 ILE 24 HG23 -0.18 0.03 0.01 -0.04 0.93 0.75 2da3A17 ILE 24 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 2da3A17 THR 25 H -0.06 0.15 0.15 -0.55 8.28 7.97 2da3A17 THR 25 HA -0.01 0.32 0.90 -0.75 4.39 4.85 2da3A17 THR 25 HB -0.02 -0.05 0.09 -0.04 4.32 4.31 2da3A17 THR 25 HG23 -0.02 0.06 -0.13 -0.04 1.22 1.09 2da3A17 PRO 26 HA 0.03 0.11 0.42 -0.51 4.44 4.49 2da3A17 PRO 26 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 2da3A17 PRO 26 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2da3A17 PRO 26 HG2 0.00 0.02 0.02 -0.04 2.03 2.04 2da3A17 PRO 26 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 2da3A17 PRO 26 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2da3A17 PRO 26 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 2da3A17 GLU 27 H -0.01 0.05 -0.39 -0.55 8.60 7.71 2da3A17 GLU 27 HA 0.00 0.22 0.70 -0.75 4.29 4.45 2da3A17 GLU 27 HB2 -0.02 0.02 -0.05 -0.04 2.09 2.01 2da3A17 GLU 27 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 2da3A17 GLU 27 HG2 0.00 0.02 -0.15 -0.04 2.34 2.17 2da3A17 GLU 27 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 2da3A17 GLN 28 H -0.04 0.03 -0.26 -0.55 8.47 7.65 2da3A17 GLN 28 HA -0.06 0.23 0.67 -0.75 4.36 4.45 2da3A17 GLN 28 HB2 -0.09 -0.13 0.16 -0.04 2.15 2.05 2da3A17 GLN 28 HB3 -0.13 0.04 -0.05 -0.04 2.02 1.84 2da3A17 GLN 28 HG2 -0.06 0.23 0.02 -0.04 2.40 2.54 2da3A17 GLN 28 HG3 -0.05 -0.13 -0.07 -0.04 2.39 2.10 2da3A17 GLN 28 HE21 -0.07 0.36 -0.34 -0.04 6.97 6.88 2da3A17 GLN 28 HE22 -0.06 0.09 -0.49 -0.04 7.69 7.19 2da3A17 LEU 29 H -0.09 0.46 0.06 -0.55 8.37 8.25 2da3A17 LEU 29 HA -0.48 0.05 0.31 -0.75 4.35 3.47 2da3A17 LEU 29 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 2da3A17 LEU 29 HB3 0.18 0.03 -0.07 -0.04 1.64 1.74 2da3A17 LEU 29 HG -0.16 -0.03 0.02 -0.04 1.64 1.42 2da3A17 LEU 29 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.90 2da3A17 LEU 29 HD23 -0.16 0.00 -0.02 -0.04 0.89 0.67 2da3A17 GLU 30 H 0.04 0.19 -0.42 -0.55 8.60 7.86 2da3A17 GLU 30 HA 0.18 0.02 0.29 -0.75 4.29 4.02 2da3A17 GLU 30 HB2 0.02 0.06 -0.02 -0.04 2.09 2.11 2da3A17 GLU 30 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 2da3A17 GLU 30 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2da3A17 GLU 30 HG3 0.02 0.01 -0.11 -0.04 2.34 2.22 2da3A17 ILE 31 H -0.02 0.29 -0.28 -0.55 8.25 7.68 2da3A17 ILE 31 HA 0.02 -0.00 0.38 -0.75 4.18 3.83 2da3A17 ILE 31 HB -0.06 0.11 0.09 -0.04 1.89 1.99 2da3A17 ILE 31 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 2da3A17 ILE 31 HG13 -0.01 -0.05 0.10 -0.04 1.21 1.21 2da3A17 ILE 31 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 2da3A17 ILE 31 HD13 -0.03 0.02 0.08 -0.04 0.88 0.91 2da3A17 LEU 32 H -0.20 0.40 -0.17 -0.55 8.37 7.86 2da3A17 LEU 32 HA -0.05 0.01 0.41 -0.75 4.35 3.97 2da3A17 LEU 32 HB2 -1.22 0.04 0.14 -0.04 1.64 0.56 2da3A17 LEU 32 HB3 -1.11 -0.01 -0.00 -0.04 1.64 0.47 2da3A17 LEU 32 HG -0.38 0.13 -0.09 -0.04 1.64 1.26 2da3A17 LEU 32 HD13 -0.93 -0.03 -0.09 -0.04 0.93 -0.16 2da3A17 LEU 32 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.59 2da3A17 TYR 33 H -0.11 0.70 -0.04 -0.55 8.29 8.29 2da3A17 TYR 33 HA 0.30 0.03 0.39 -0.75 4.56 4.52 2da3A17 TYR 33 HB2 0.06 0.10 0.10 -0.04 3.06 3.28 2da3A17 TYR 33 HB3 0.12 -0.01 -0.04 -0.04 2.98 3.01 2da3A17 TYR 33 HD2 0.13 -0.03 -0.16 -0.04 7.15 7.05 2da3A17 TYR 33 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.83 2da3A17 GLN 34 H 0.17 0.71 -0.08 -0.55 8.47 8.71 2da3A17 GLN 34 HA 0.14 0.01 0.40 -0.75 4.36 4.15 2da3A17 GLN 34 HB2 0.09 0.13 0.15 -0.04 2.15 2.47 2da3A17 GLN 34 HB3 0.08 -0.03 -0.03 -0.04 2.02 2.00 2da3A17 GLN 34 HG2 0.09 0.04 0.01 -0.04 2.40 2.50 2da3A17 GLN 34 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.37 2da3A17 GLN 34 HE21 0.05 0.00 -0.00 -0.04 6.97 6.98 2da3A17 GLN 34 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 2da3A17 LYS 35 H 0.15 0.48 -0.27 -0.55 8.42 8.22 2da3A17 LYS 35 HA 0.14 -0.00 0.47 -0.75 4.32 4.18 2da3A17 LYS 35 HB2 0.32 0.13 0.14 -0.04 1.87 2.42 2da3A17 LYS 35 HB3 0.23 -0.10 0.08 -0.04 1.79 1.96 2da3A17 LYS 35 HG2 0.10 0.14 0.12 -0.04 1.46 1.79 2da3A17 LYS 35 HG3 0.11 -0.08 0.00 -0.04 1.46 1.45 2da3A17 LYS 35 HD2 0.10 -0.08 0.02 -0.04 1.69 1.69 2da3A17 LYS 35 HD3 0.10 -0.01 0.02 -0.04 1.68 1.75 2da3A17 LYS 35 HE2 0.07 0.02 -0.01 -0.04 2.99 3.03 2da3A17 LYS 35 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 2da3A17 TYR 36 H 0.30 0.35 -0.35 -0.55 8.29 8.04 2da3A17 TYR 36 HA 0.27 0.36 0.52 -0.75 4.56 4.96 2da3A17 TYR 36 HB2 -0.39 -0.00 0.08 -0.04 3.06 2.71 2da3A17 TYR 36 HB3 0.09 0.06 0.20 -0.04 2.98 3.29 2da3A17 TYR 36 HD2 -0.11 0.02 -0.03 -0.04 7.15 7.00 2da3A17 TYR 36 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 2da3A17 LEU 37 H 0.25 0.70 0.05 -0.55 8.37 8.82 2da3A17 LEU 37 HA -0.02 0.01 0.31 -0.75 4.35 3.89 2da3A17 LEU 37 HB2 0.10 0.07 0.09 -0.04 1.64 1.86 2da3A17 LEU 37 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2da3A17 LEU 37 HG 0.28 0.16 0.08 -0.04 1.64 2.12 2da3A17 LEU 37 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.85 2da3A17 LEU 37 HD23 0.13 -0.02 -0.00 -0.04 0.89 0.96 2da3A17 LEU 38 H 0.07 0.25 -0.55 -0.55 8.37 7.59 2da3A17 LEU 38 HA 0.01 0.08 0.63 -0.75 4.35 4.31 2da3A17 LEU 38 HB2 0.03 -0.08 0.06 -0.04 1.64 1.61 2da3A17 LEU 38 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 2da3A17 LEU 38 HG 0.09 0.22 0.05 -0.04 1.64 1.97 2da3A17 LEU 38 HD13 0.04 -0.04 -0.25 -0.04 0.93 0.64 2da3A17 LEU 38 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 2da3A17 ASP 39 H 0.06 0.31 -0.34 -0.55 8.40 7.88 2da3A17 ASP 39 HA 0.00 0.02 0.76 -0.75 4.63 4.66 2da3A17 ASP 39 HB2 0.09 0.11 0.10 -0.04 2.71 2.97 2da3A17 ASP 39 HB3 0.08 -0.14 0.02 -0.04 2.70 2.61 2da3A17 SER 40 H -0.07 0.14 0.07 -0.55 8.46 8.05 2da3A17 SER 40 HA 0.08 0.18 0.88 -0.75 4.49 4.87 2da3A17 SER 40 HB2 -0.21 -0.03 0.04 -0.04 3.95 3.70 2da3A17 SER 40 HB3 -0.19 -0.05 0.13 -0.04 3.93 3.78 2da3A17 ASN 41 H 0.05 0.00 -0.14 -0.55 8.53 7.89 2da3A17 ASN 41 HA 0.09 0.23 0.87 -0.75 4.76 5.19 2da3A17 ASN 41 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 2da3A17 ASN 41 HB3 0.03 -0.02 0.23 -0.04 2.79 2.98 2da3A17 ASN 41 HD21 0.05 0.03 0.11 -0.04 7.03 7.18 2da3A17 ASN 41 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 2da3A17 PRO 42 HA 0.00 0.06 0.39 -0.51 4.44 4.39 2da3A17 PRO 42 HB2 -0.10 -0.13 0.04 -0.04 2.28 2.06 2da3A17 PRO 42 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 2da3A17 PRO 42 HG2 -0.17 -0.02 -0.14 -0.04 2.03 1.66 2da3A17 PRO 42 HG3 -0.18 0.18 -0.08 -0.04 2.03 1.91 2da3A17 PRO 42 HD2 0.19 0.26 -0.48 -0.04 3.68 3.61 2da3A17 PRO 42 HD3 0.19 0.15 -0.53 -0.04 3.65 3.42 2da3A17 THR 43 H -0.03 0.06 0.22 -0.55 8.28 7.98 2da3A17 THR 43 HA -0.02 0.33 0.88 -0.75 4.39 4.84 2da3A17 THR 43 HB -0.01 0.20 -0.04 -0.04 4.32 4.43 2da3A17 THR 43 HG23 -0.02 -0.06 0.02 -0.04 1.22 1.12 2da3A17 ARG 44 H -0.01 0.27 0.15 -0.55 8.46 8.31 2da3A17 ARG 44 HA -0.02 0.08 0.32 -0.75 4.34 3.97 2da3A17 ARG 44 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.98 2da3A17 ARG 44 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.79 2da3A17 ARG 44 HG2 -0.00 0.05 0.04 -0.04 1.67 1.72 2da3A17 ARG 44 HG3 -0.00 0.02 0.05 -0.04 1.67 1.68 2da3A17 ARG 44 HD2 -0.00 0.07 0.03 -0.04 3.22 3.27 2da3A17 ARG 44 HD3 -0.01 -0.09 0.07 -0.04 3.22 3.15 2da3A17 LYS 45 H -0.01 0.05 -0.43 -0.55 8.42 7.47 2da3A17 LYS 45 HA -0.00 0.10 0.40 -0.75 4.32 4.06 2da3A17 LYS 45 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.89 2da3A17 LYS 45 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 2da3A17 LYS 45 HG2 -0.03 0.04 -0.00 -0.04 1.46 1.43 2da3A17 LYS 45 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 2da3A17 LYS 45 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 2da3A17 LYS 45 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2da3A17 LYS 45 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2da3A17 LYS 45 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2da3A17 MET 46 H -0.02 0.13 -0.02 -0.55 8.47 8.01 2da3A17 MET 46 HA 0.01 0.08 0.52 -0.75 4.52 4.38 2da3A17 MET 46 HB2 -0.05 -0.06 0.20 -0.04 2.15 2.20 2da3A17 MET 46 HB3 -0.02 0.10 0.07 -0.04 2.03 2.14 2da3A17 MET 46 HG2 -0.02 -0.09 0.11 -0.04 2.63 2.58 2da3A17 MET 46 HG3 -0.02 -0.02 0.13 -0.04 2.56 2.61 2da3A17 MET 46 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.95 2da3A17 LEU 47 H -0.07 0.58 -0.07 -0.55 8.37 8.26 2da3A17 LEU 47 HA -0.16 0.08 0.28 -0.75 4.35 3.79 2da3A17 LEU 47 HB2 -0.06 -0.01 -0.05 -0.04 1.64 1.48 2da3A17 LEU 47 HB3 -0.10 0.02 -0.06 -0.04 1.64 1.46 2da3A17 LEU 47 HG -0.14 -0.03 -0.26 -0.04 1.64 1.17 2da3A17 LEU 47 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 2da3A17 LEU 47 HD23 -0.48 0.03 -0.08 -0.04 0.89 0.32 2da3A17 ASP 48 H -0.01 0.49 -0.42 -0.55 8.40 7.92 2da3A17 ASP 48 HA 0.01 -0.01 0.47 -0.75 4.63 4.34 2da3A17 ASP 48 HB2 0.01 0.11 0.14 -0.04 2.71 2.92 2da3A17 ASP 48 HB3 0.03 0.07 0.15 -0.04 2.70 2.91 2da3A17 HIS 49 H 0.10 0.47 -0.03 -0.55 8.41 8.41 2da3A17 HIS 49 HA -0.02 0.04 0.46 -0.75 4.63 4.36 2da3A17 HIS 49 HB2 -0.04 0.05 0.18 -0.04 3.26 3.41 2da3A17 HIS 49 HB3 -0.03 0.02 0.23 -0.04 3.20 3.38 2da3A17 HIS 49 HD2 -0.01 0.02 -0.13 -0.04 6.97 6.80 2da3A17 HIS 49 HE1 -0.09 0.00 -0.02 -0.04 7.75 7.60 2da3A17 ILE 50 H 0.09 0.76 0.07 -0.55 8.25 8.62 2da3A17 ILE 50 HA 0.03 0.02 0.37 -0.75 4.18 3.85 2da3A17 ILE 50 HB -0.03 0.04 0.05 -0.04 1.89 1.91 2da3A17 ILE 50 HG12 0.08 -0.01 0.02 -0.04 1.49 1.55 2da3A17 ILE 50 HG13 0.08 0.00 0.14 -0.04 1.21 1.39 2da3A17 ILE 50 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2da3A17 ILE 50 HD13 -0.05 -0.06 -0.24 -0.04 0.88 0.49 2da3A17 ALA 51 H -0.01 0.45 -0.33 -0.55 8.40 7.96 2da3A17 ALA 51 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 2da3A17 ALA 51 HB3 -0.02 0.07 0.12 -0.04 1.41 1.54 2da3A17 HIS 52 H 0.02 0.34 -0.58 -0.55 8.41 7.65 2da3A17 HIS 52 HA -0.07 0.03 0.59 -0.75 4.63 4.42 2da3A17 HIS 52 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 2da3A17 HIS 52 HB3 -0.23 0.16 0.25 -0.04 3.20 3.33 2da3A17 HIS 52 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.86 2da3A17 HIS 52 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.56 2da3A17 GLU 53 H -0.06 0.48 0.01 -0.55 8.60 8.48 2da3A17 GLU 53 HA 0.01 0.08 0.52 -0.75 4.29 4.15 2da3A17 GLU 53 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.03 2da3A17 GLU 53 HB3 -0.18 -0.01 0.07 -0.04 1.99 1.83 2da3A17 GLU 53 HG2 -0.03 0.16 0.20 -0.04 2.34 2.63 2da3A17 GLU 53 HG3 -0.02 0.04 -0.32 -0.04 2.34 2.00 2da3A17 VAL 54 H -0.05 0.52 -0.01 -0.55 8.24 8.16 2da3A17 VAL 54 HA -0.05 0.08 0.51 -0.75 4.13 3.92 2da3A17 VAL 54 HB -0.07 -0.05 -0.02 -0.04 2.12 1.93 2da3A17 VAL 54 HG13 -0.10 -0.01 0.00 -0.04 0.97 0.83 2da3A17 VAL 54 HG23 -0.05 -0.05 -0.05 -0.04 0.95 0.77 2da3A17 GLY 55 H -0.08 0.16 -0.45 -0.55 8.43 7.52 2da3A17 GLY 55 HA2 -0.11 0.03 0.33 -0.51 4.01 3.75 2da3A17 GLY 55 HA3 -0.07 0.06 0.57 -0.51 4.01 4.05 2da3A17 LEU 56 H -0.07 0.36 0.10 -0.55 8.37 8.22 2da3A17 LEU 56 HA -0.05 0.11 0.97 -0.75 4.35 4.63 2da3A17 LEU 56 HB2 -0.08 -0.01 -0.22 -0.04 1.64 1.28 2da3A17 LEU 56 HB3 -0.07 -0.04 -0.08 -0.04 1.64 1.40 2da3A17 LEU 56 HG -0.04 0.03 0.03 -0.04 1.64 1.62 2da3A17 LEU 56 HD13 -0.05 0.10 0.10 -0.04 0.93 1.04 2da3A17 LEU 56 HD23 -0.12 -0.05 -0.08 -0.04 0.89 0.60 2da3A17 LYS 57 H -0.03 0.26 0.13 -0.55 8.42 8.22 2da3A17 LYS 57 HA -0.02 0.02 0.35 -0.75 4.32 3.92 2da3A17 LYS 57 HB2 -0.00 0.14 0.17 -0.04 1.87 2.14 2da3A17 LYS 57 HB3 0.00 -0.18 0.04 -0.04 1.79 1.60 2da3A17 LYS 57 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2da3A17 LYS 57 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2da3A17 LYS 57 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.56 2da3A17 LYS 57 HD3 -0.01 0.27 -0.51 -0.04 1.68 1.39 2da3A17 LYS 57 HE2 -0.02 -0.04 -0.59 -0.04 2.99 2.30 2da3A17 LYS 57 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 2da3A17 LYS 58 H -0.01 0.16 0.19 -0.55 8.42 8.21 2da3A17 LYS 58 HA -0.01 0.19 0.42 -0.75 4.32 4.16 2da3A17 LYS 58 HB2 0.00 0.05 0.17 -0.04 1.87 2.06 2da3A17 LYS 58 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 2da3A17 LYS 58 HG2 -0.00 0.21 0.02 -0.04 1.46 1.64 2da3A17 LYS 58 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2da3A17 LYS 58 HD2 0.00 -0.04 -0.22 -0.04 1.69 1.39 2da3A17 LYS 58 HD3 -0.01 -0.02 -0.21 -0.04 1.68 1.39 2da3A17 LYS 58 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.78 2da3A17 LYS 58 HE3 -0.01 0.05 -0.21 -0.04 2.99 2.78 2da3A17 ARG 59 H 0.01 0.08 -0.25 -0.55 8.46 7.74 2da3A17 ARG 59 HA 0.02 0.06 0.39 -0.75 4.34 4.05 2da3A17 ARG 59 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2da3A17 ARG 59 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 2da3A17 ARG 59 HG2 0.02 0.04 -0.02 -0.04 1.67 1.67 2da3A17 ARG 59 HG3 0.03 -0.00 -0.15 -0.04 1.67 1.51 2da3A17 ARG 59 HD2 0.02 -0.04 0.04 -0.04 3.22 3.20 2da3A17 ARG 59 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2da3A17 VAL 60 H 0.02 0.09 -0.13 -0.55 8.24 7.68 2da3A17 VAL 60 HA 0.08 -0.02 0.35 -0.75 4.13 3.78 2da3A17 VAL 60 HB 0.01 0.11 0.06 -0.04 2.12 2.26 2da3A17 VAL 60 HG13 0.05 0.05 -0.03 -0.04 0.97 1.00 2da3A17 VAL 60 HG23 0.02 0.04 0.12 -0.04 0.95 1.09 2da3A17 VAL 61 H 0.03 0.50 -0.52 -0.55 8.24 7.70 2da3A17 VAL 61 HA 0.08 0.04 0.45 -0.75 4.13 3.94 2da3A17 VAL 61 HB -0.00 0.13 0.09 -0.04 2.12 2.30 2da3A17 VAL 61 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 2da3A17 VAL 61 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.70 2da3A17 GLN 62 H 0.06 0.60 0.02 -0.55 8.47 8.59 2da3A17 GLN 62 HA -0.03 0.03 0.46 -0.75 4.36 4.07 2da3A17 GLN 62 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.08 2da3A17 GLN 62 HB3 0.03 0.06 0.24 -0.04 2.02 2.31 2da3A17 GLN 62 HG2 0.05 0.02 -0.30 -0.04 2.40 2.13 2da3A17 GLN 62 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 2da3A17 GLN 62 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 2da3A17 GLN 62 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 2da3A17 VAL 63 H 0.11 0.74 0.08 -0.55 8.24 8.62 2da3A17 VAL 63 HA 0.09 0.02 0.43 -0.75 4.13 3.91 2da3A17 VAL 63 HB 0.10 0.06 0.07 -0.04 2.12 2.31 2da3A17 VAL 63 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2da3A17 VAL 63 HG23 0.05 -0.02 -0.00 -0.04 0.95 0.93 2da3A17 TRP 64 H 0.31 0.45 -0.23 -0.55 7.97 7.95 2da3A17 TRP 64 HA -0.03 -0.03 0.30 -0.75 4.62 4.10 2da3A17 TRP 64 HB2 -0.00 0.18 0.18 -0.04 3.23 3.55 2da3A17 TRP 64 HB3 0.10 0.13 0.04 -0.04 3.23 3.47 2da3A17 TRP 64 HD1 -0.08 -0.01 0.01 -0.04 7.22 7.11 2da3A17 TRP 64 HE1 -0.20 -0.03 -0.02 -0.04 10.20 9.91 2da3A17 TRP 64 HE3 -0.34 0.12 -0.40 -0.04 7.59 6.93 2da3A17 TRP 64 HZ2 -1.70 -0.02 -0.05 -0.04 7.44 5.63 2da3A17 TRP 64 HZ3 -1.19 0.09 -0.15 -0.04 7.13 5.84 2da3A17 TRP 64 HH2 -1.09 -0.01 -0.15 -0.04 7.19 5.90 2da3A17 PHE 65 H 0.50 0.25 -1.07 -0.55 8.34 7.47 2da3A17 PHE 65 HA -0.12 0.06 0.61 -0.75 4.62 4.42 2da3A17 PHE 65 HB2 0.15 0.30 0.19 -0.04 3.15 3.76 2da3A17 PHE 65 HB3 0.15 0.00 -0.00 -0.04 3.06 3.17 2da3A17 PHE 65 HD2 0.40 0.10 -0.00 -0.04 7.28 7.74 2da3A17 PHE 65 HE2 0.17 0.13 -0.01 -0.04 7.38 7.63 2da3A17 PHE 65 HZ 0.18 -0.02 -0.09 -0.04 7.32 7.36 2da3A17 GLN 66 H 0.17 0.33 0.18 -0.55 8.47 8.61 2da3A17 GLN 66 HA 0.07 0.05 0.43 -0.75 4.36 4.15 2da3A17 GLN 66 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2da3A17 GLN 66 HB3 0.07 0.02 0.17 -0.04 2.02 2.24 2da3A17 GLN 66 HG2 0.05 0.05 0.21 -0.04 2.40 2.66 2da3A17 GLN 66 HG3 -0.00 0.03 -0.32 -0.04 2.39 2.05 2da3A17 GLN 66 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 2da3A17 GLN 66 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2da3A17 ASN 67 H -0.10 0.53 -0.43 -0.55 8.53 7.99 2da3A17 ASN 67 HA -0.10 0.05 0.48 -0.75 4.76 4.44 2da3A17 ASN 67 HB2 -0.24 0.08 -0.03 -0.04 2.88 2.66 2da3A17 ASN 67 HB3 -0.23 0.00 -0.09 -0.04 2.79 2.43 2da3A17 ASN 67 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 2da3A17 ASN 67 HD22 -0.07 0.01 0.01 -0.04 7.74 7.64 2da3A17 THR 68 H -0.53 0.38 -0.15 -0.55 8.28 7.43 2da3A17 THR 68 HA -0.46 0.00 0.40 -0.75 4.39 3.57 2da3A17 THR 68 HB -1.02 0.13 0.21 -0.04 4.32 3.59 2da3A17 THR 68 HG23 -0.85 -0.02 -0.06 -0.04 1.22 0.25 2da3A17 ARG 69 H -0.17 0.53 -0.17 -0.55 8.46 8.09 2da3A17 ARG 69 HA 0.07 0.03 0.38 -0.75 4.34 4.06 2da3A17 ARG 69 HB2 0.03 0.10 0.13 -0.04 1.90 2.11 2da3A17 ARG 69 HB3 0.05 -0.03 -0.03 -0.04 1.80 1.75 2da3A17 ARG 69 HG2 0.19 -0.05 0.05 -0.04 1.67 1.83 2da3A17 ARG 69 HG3 0.27 0.10 0.08 -0.04 1.67 2.08 2da3A17 ARG 69 HD2 0.08 -0.07 0.01 -0.04 3.22 3.20 2da3A17 ARG 69 HD3 0.14 0.14 0.05 -0.04 3.22 3.51 2da3A17 ALA 70 H -0.06 0.35 -0.25 -0.55 8.40 7.89 2da3A17 ALA 70 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 2da3A17 ALA 70 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2da3A17 ARG 71 H -0.10 0.41 -0.27 -0.55 8.46 7.94 2da3A17 ARG 71 HA -0.05 0.02 0.48 -0.75 4.34 4.03 2da3A17 ARG 71 HB2 -0.14 0.11 0.16 -0.04 1.90 1.99 2da3A17 ARG 71 HB3 -0.08 -0.03 0.02 -0.04 1.80 1.67 2da3A17 ARG 71 HG2 -0.08 -0.05 -0.00 -0.04 1.67 1.50 2da3A17 ARG 71 HG3 -0.14 0.18 0.01 -0.04 1.67 1.69 2da3A17 ARG 71 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.00 2da3A17 ARG 71 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 2da3A17 GLU 72 H -0.06 0.65 -0.00 -0.55 8.60 8.63 2da3A17 GLU 72 HA -0.01 0.00 0.39 -0.75 4.29 3.92 2da3A17 GLU 72 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 2da3A17 GLU 72 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.91 2da3A17 GLU 72 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 2da3A17 GLU 72 HG3 0.15 -0.06 -0.05 -0.04 2.34 2.34 2da3A17 ARG 73 H -0.01 0.61 -0.16 -0.55 8.46 8.34 2da3A17 ARG 73 HA 0.01 0.00 0.42 -0.75 4.34 4.01 2da3A17 ARG 73 HB2 0.00 -0.10 0.01 -0.04 1.90 1.77 2da3A17 ARG 73 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 2da3A17 ARG 73 HG2 -0.01 0.14 0.25 -0.04 1.67 2.01 2da3A17 ARG 73 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 2da3A17 ARG 73 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2da3A17 ARG 73 HD3 -0.01 -0.07 0.03 -0.04 3.22 3.13 2da3A17 LYS 74 H -0.02 0.39 -0.21 -0.55 8.42 8.03 2da3A17 LYS 74 HA -0.01 -0.15 0.35 -0.75 4.32 3.76 2da3A17 LYS 74 HB2 -0.02 0.28 0.23 -0.04 1.87 2.32 2da3A17 LYS 74 HB3 -0.02 -0.07 -0.02 -0.04 1.79 1.64 2da3A17 LYS 74 HG2 -0.02 -0.09 0.07 -0.04 1.46 1.38 2da3A17 LYS 74 HG3 -0.03 0.22 0.07 -0.04 1.46 1.68 2da3A17 LYS 74 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2da3A17 LYS 74 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.53 2da3A17 LYS 74 HE2 -0.03 -0.08 -0.02 -0.04 2.99 2.82 2da3A17 LYS 74 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2da3A17 SER 75 H -0.01 -0.02 0.23 -0.55 8.46 8.13 2da3A17 SER 75 HA -0.00 0.13 0.68 -0.75 4.49 4.55 2da3A17 SER 75 HB2 -0.00 0.07 0.16 -0.04 3.95 4.14 2da3A17 SER 75 HB3 -0.00 -0.10 0.20 -0.04 3.93 3.99 2da3A17 GLY 76 H -0.01 0.25 0.25 -0.55 8.43 8.38 2da3A17 GLY 76 HA2 -0.01 0.13 0.86 -0.51 4.01 4.48 2da3A17 GLY 76 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 2da3A17 PRO 77 HA -0.00 0.05 0.41 -0.51 4.44 4.38 2da3A17 PRO 77 HB2 -0.00 -0.02 -0.09 -0.04 2.28 2.13 2da3A17 PRO 77 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2da3A17 PRO 77 HG2 -0.00 0.04 -0.07 -0.04 2.03 1.96 2da3A17 PRO 77 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 2da3A17 PRO 77 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2da3A17 PRO 77 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2da3A17 SER 78 H -0.00 0.01 0.12 -0.55 8.46 8.03 2da3A17 SER 78 HA -0.00 0.28 0.91 -0.75 4.49 4.91 2da3A17 SER 78 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.95 2da3A17 SER 78 HB3 -0.00 0.00 0.00 -0.04 3.93 3.89 2da3A17 SER 79 H -0.00 0.05 0.15 -0.55 8.46 8.11 2da3A17 SER 79 HA -0.00 0.12 0.62 -0.75 4.49 4.47 2da3A17 SER 79 HB2 -0.00 -0.03 0.22 -0.04 3.95 4.10 2da3A17 SER 79 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2da3A17 GLY 80 H -0.00 0.28 0.12 -0.55 8.43 8.29 2da3A17 GLY 80 HA2 -0.00 0.03 0.16 -0.51 4.01 3.68 2da3A17 GLY 80 HA3 -0.00 0.23 0.70 -0.51 4.01 4.43