============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 17 0.900 -7.866 -9.876 -7.172 -99.200 -91.000 HIS 27 0.900 -4.967 -20.594 -0.512 -99.200 -91.000 TRP 38 1.040 -3.726 -5.623 3.830 -99.200 -91.000 TRP6 38 1.020 -1.906 -4.548 2.781 -99.200 -91.000 HIS 39 0.900 -3.137 -14.103 1.030 -99.200 -91.000 PHE 43 1.000 -2.047 -5.670 8.644 -99.200 -91.000 TYR 56 0.840 -2.751 -2.371 12.186 -99.200 -91.000 TYR 64 0.840 5.018 2.224 8.486 -99.200 -91.000 TYR 69 0.840 2.947 5.315 13.980 -99.200 -91.000 HIS 70 0.900 5.152 4.104 19.870 -99.200 -91.000 PHE 73 1.000 5.865 8.653 10.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj7A16 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 2dj7A16 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2dj7A16 SER 2 H -0.00 0.19 0.14 -0.55 8.46 8.25 2dj7A16 SER 2 HA -0.00 0.14 0.67 -0.75 4.49 4.55 2dj7A16 SER 2 HB2 -0.00 0.10 -0.18 -0.04 3.95 3.83 2dj7A16 SER 2 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 2dj7A16 SER 3 H -0.00 0.23 0.19 -0.55 8.46 8.33 2dj7A16 SER 3 HA -0.00 0.15 0.91 -0.75 4.49 4.80 2dj7A16 SER 3 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2dj7A16 SER 3 HB3 -0.00 -0.01 -0.12 -0.04 3.93 3.75 2dj7A16 GLY 4 H -0.00 0.12 0.07 -0.55 8.43 8.07 2dj7A16 GLY 4 HA2 -0.00 0.22 0.91 -0.51 4.01 4.63 2dj7A16 GLY 4 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.87 2dj7A16 SER 5 H -0.00 0.14 0.18 -0.55 8.46 8.24 2dj7A16 SER 5 HA -0.00 0.23 0.95 -0.75 4.49 4.92 2dj7A16 SER 5 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2dj7A16 SER 5 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 2dj7A16 SER 6 H -0.00 0.25 0.14 -0.55 8.46 8.31 2dj7A16 SER 6 HA -0.00 0.06 0.54 -0.75 4.49 4.33 2dj7A16 SER 6 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 2dj7A16 SER 6 HB3 -0.00 0.12 -0.19 -0.04 3.93 3.82 2dj7A16 GLY 7 H -0.00 0.18 0.13 -0.55 8.43 8.20 2dj7A16 GLY 7 HA2 -0.00 0.16 0.95 -0.51 4.01 4.61 2dj7A16 GLY 7 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2dj7A16 LYS 8 H -0.00 0.20 0.10 -0.55 8.42 8.17 2dj7A16 LYS 8 HA -0.00 0.22 0.91 -0.75 4.32 4.70 2dj7A16 LYS 8 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 2dj7A16 LYS 8 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.77 2dj7A16 LYS 8 HG2 -0.00 0.04 -0.03 -0.04 1.46 1.42 2dj7A16 LYS 8 HG3 -0.00 -0.02 -0.53 -0.04 1.46 0.86 2dj7A16 LYS 8 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.51 2dj7A16 LYS 8 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.53 2dj7A16 LYS 8 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2dj7A16 LYS 8 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.89 2dj7A16 PRO 9 HA -0.00 -0.01 0.47 -0.51 4.44 4.40 2dj7A16 PRO 9 HB2 0.00 0.12 -0.00 -0.04 2.28 2.36 2dj7A16 PRO 9 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 2dj7A16 PRO 9 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2dj7A16 PRO 9 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2dj7A16 PRO 9 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 2dj7A16 PRO 9 HD3 -0.00 0.14 0.05 -0.04 3.65 3.80 2dj7A16 ILE 10 H 0.00 0.06 0.18 -0.55 8.25 7.94 2dj7A16 ILE 10 HA 0.00 0.16 0.56 -0.75 4.18 4.15 2dj7A16 ILE 10 HB 0.00 -0.01 0.06 -0.04 1.89 1.91 2dj7A16 ILE 10 HG12 0.00 -0.08 -0.41 -0.04 1.49 0.96 2dj7A16 ILE 10 HG13 0.00 0.05 -0.15 -0.04 1.21 1.07 2dj7A16 ILE 10 HG23 -0.00 0.02 0.04 -0.04 0.93 0.95 2dj7A16 ILE 10 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 2dj7A16 LYS 11 H 0.00 0.17 0.06 -0.55 8.42 8.09 2dj7A16 LYS 11 HA 0.01 0.15 0.71 -0.75 4.32 4.44 2dj7A16 LYS 11 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 2dj7A16 LYS 11 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.69 2dj7A16 LYS 11 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 2dj7A16 LYS 11 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2dj7A16 LYS 11 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2dj7A16 LYS 11 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 2dj7A16 LYS 11 HE2 0.01 0.04 -0.06 -0.04 2.99 2.93 2dj7A16 LYS 11 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 2dj7A16 ILE 12 H 0.00 0.30 0.02 -0.55 8.25 8.02 2dj7A16 ILE 12 HA 0.00 0.05 0.35 -0.75 4.18 3.83 2dj7A16 ILE 12 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2dj7A16 ILE 12 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 2dj7A16 ILE 12 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 2dj7A16 ILE 12 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 2dj7A16 ILE 12 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 2dj7A16 ARG 13 H 0.01 0.13 -0.14 -0.55 8.46 7.92 2dj7A16 ARG 13 HA 0.00 0.11 0.52 -0.75 4.34 4.22 2dj7A16 ARG 13 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 2dj7A16 ARG 13 HB3 0.01 0.10 -0.24 -0.04 1.80 1.62 2dj7A16 ARG 13 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 2dj7A16 ARG 13 HG3 0.02 0.02 -0.06 -0.04 1.67 1.62 2dj7A16 ARG 13 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2dj7A16 ARG 13 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2dj7A16 GLY 14 H -0.00 0.17 -0.06 -0.55 8.43 7.99 2dj7A16 GLY 14 HA2 0.06 0.22 0.86 -0.51 4.01 4.63 2dj7A16 GLY 14 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 2dj7A16 PRO 15 HA -0.08 0.05 0.40 -0.51 4.44 4.31 2dj7A16 PRO 15 HB2 -0.02 0.10 -0.06 -0.04 2.28 2.25 2dj7A16 PRO 15 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2dj7A16 PRO 15 HG2 0.08 0.01 -0.09 -0.04 2.03 1.99 2dj7A16 PRO 15 HG3 0.04 0.03 -0.06 -0.04 2.03 1.99 2dj7A16 PRO 15 HD2 0.08 0.19 -0.01 -0.04 3.68 3.89 2dj7A16 PRO 15 HD3 0.02 0.05 -0.26 -0.04 3.65 3.42 2dj7A16 SER 16 H -0.13 0.08 0.13 -0.55 8.46 8.00 2dj7A16 SER 16 HA -0.36 0.10 0.41 -0.75 4.49 3.88 2dj7A16 SER 16 HB2 -0.12 0.02 0.11 -0.04 3.95 3.92 2dj7A16 SER 16 HB3 -0.11 -0.03 0.02 -0.04 3.93 3.77 2dj7A16 HIS 17 H -0.34 0.18 0.14 -0.55 8.41 7.86 2dj7A16 HIS 17 HA -0.07 0.09 0.66 -0.75 4.63 4.56 2dj7A16 HIS 17 HB2 -0.11 0.05 -0.09 -0.04 3.26 3.07 2dj7A16 HIS 17 HB3 -0.07 -0.08 -0.32 -0.04 3.20 2.69 2dj7A16 HIS 17 HD2 -0.02 -0.13 -0.29 -0.04 6.97 6.49 2dj7A16 HIS 17 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 2dj7A16 CYS 18 H -0.09 0.55 0.09 -0.55 8.50 8.50 2dj7A16 CYS 18 HA -0.35 0.29 0.49 -0.75 4.58 4.25 2dj7A16 CYS 18 HB2 -1.08 0.23 0.16 -0.04 2.97 2.24 2dj7A16 CYS 18 HB3 -0.31 -0.28 0.25 -0.04 2.97 2.59 2dj7A16 ALA 19 H -0.70 0.69 0.46 -0.55 8.40 8.29 2dj7A16 ALA 19 HA -0.50 0.17 0.59 -0.75 4.34 3.84 2dj7A16 ALA 19 HB3 -1.81 0.02 0.13 -0.04 1.41 -0.29 2dj7A16 GLY 20 H -0.22 -0.24 -0.72 -0.55 8.43 6.71 2dj7A16 GLY 20 HA2 0.18 0.34 0.94 -0.51 4.01 4.96 2dj7A16 GLY 20 HA3 0.23 -0.02 0.24 -0.51 4.01 3.95 2dj7A16 CYS 21 H -0.07 -0.18 0.08 -0.55 8.50 7.78 2dj7A16 CYS 21 HA 0.02 0.32 0.88 -0.75 4.58 5.05 2dj7A16 CYS 21 HB2 0.06 0.08 0.09 -0.04 2.97 3.16 2dj7A16 CYS 21 HB3 0.09 0.04 -0.05 -0.04 2.97 3.01 2dj7A16 LYS 22 H -0.10 0.02 0.02 -0.55 8.42 7.81 2dj7A16 LYS 22 HA -0.08 0.20 0.30 -0.75 4.32 4.00 2dj7A16 LYS 22 HB2 -0.04 0.20 -0.09 -0.04 1.87 1.90 2dj7A16 LYS 22 HB3 -0.08 -0.03 0.17 -0.04 1.79 1.80 2dj7A16 LYS 22 HG2 -0.05 -0.00 -0.06 -0.04 1.46 1.30 2dj7A16 LYS 22 HG3 -0.08 0.06 -0.05 -0.04 1.46 1.35 2dj7A16 LYS 22 HD2 -0.04 0.05 -0.24 -0.04 1.69 1.42 2dj7A16 LYS 22 HD3 -0.03 -0.22 -0.69 -0.04 1.68 0.69 2dj7A16 LYS 22 HE2 -0.03 0.00 -0.12 -0.04 2.99 2.81 2dj7A16 LYS 22 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2dj7A16 GLU 23 H -0.06 -0.04 0.03 -0.55 8.60 7.98 2dj7A16 GLU 23 HA 0.02 0.24 0.92 -0.75 4.29 4.72 2dj7A16 GLU 23 HB2 0.26 -0.14 -0.02 -0.04 2.09 2.15 2dj7A16 GLU 23 HB3 0.19 0.08 -0.03 -0.04 1.99 2.18 2dj7A16 GLU 23 HG2 0.06 0.16 -0.46 -0.04 2.34 2.06 2dj7A16 GLU 23 HG3 0.11 -0.03 -0.07 -0.04 2.34 2.31 2dj7A16 GLU 24 H 0.08 0.19 0.09 -0.55 8.60 8.42 2dj7A16 GLU 24 HA 0.23 0.17 0.32 -0.75 4.29 4.25 2dj7A16 GLU 24 HB2 0.16 0.07 0.05 -0.04 2.09 2.34 2dj7A16 GLU 24 HB3 0.11 -0.04 0.10 -0.04 1.99 2.12 2dj7A16 GLU 24 HG2 0.11 -0.09 -0.51 -0.04 2.34 1.81 2dj7A16 GLU 24 HG3 0.10 0.07 -0.16 -0.04 2.34 2.31 2dj7A16 ILE 25 H 0.08 0.56 0.19 -0.55 8.25 8.53 2dj7A16 ILE 25 HA 0.23 0.09 0.62 -0.75 4.18 4.36 2dj7A16 ILE 25 HB 0.03 0.04 0.05 -0.04 1.89 1.97 2dj7A16 ILE 25 HG12 0.07 -0.05 -0.16 -0.04 1.49 1.32 2dj7A16 ILE 25 HG13 0.00 0.07 -0.06 -0.04 1.21 1.18 2dj7A16 ILE 25 HG23 0.09 -0.00 -0.41 -0.04 0.93 0.57 2dj7A16 ILE 25 HD13 -0.11 -0.03 -0.47 -0.04 0.88 0.23 2dj7A16 LYS 26 H 0.14 0.22 -0.06 -0.55 8.42 8.16 2dj7A16 LYS 26 HA 0.04 0.23 0.82 -0.75 4.32 4.66 2dj7A16 LYS 26 HB2 0.12 -0.01 -0.05 -0.04 1.87 1.89 2dj7A16 LYS 26 HB3 0.08 0.03 -0.08 -0.04 1.79 1.77 2dj7A16 LYS 26 HG2 0.04 0.06 -0.04 -0.04 1.46 1.47 2dj7A16 LYS 26 HG3 0.06 -0.03 -0.32 -0.04 1.46 1.12 2dj7A16 LYS 26 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.61 2dj7A16 LYS 26 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 2dj7A16 LYS 26 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2dj7A16 LYS 26 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2dj7A16 HIS 27 H 0.30 0.11 0.06 -0.55 8.41 8.34 2dj7A16 HIS 27 HA -0.01 0.11 0.48 -0.75 4.63 4.46 2dj7A16 HIS 27 HB2 -0.02 0.04 0.11 -0.04 3.26 3.36 2dj7A16 HIS 27 HB3 -0.01 0.01 0.13 -0.04 3.20 3.29 2dj7A16 HIS 27 HD2 0.00 -0.05 0.12 -0.04 6.97 7.00 2dj7A16 HIS 27 HE1 -0.07 0.01 0.04 -0.04 7.75 7.68 2dj7A16 GLY 28 H -0.02 0.51 0.26 -0.55 8.43 8.63 2dj7A16 GLY 28 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 2dj7A16 GLY 28 HA3 -0.19 0.09 0.87 -0.51 4.01 4.28 2dj7A16 GLN 29 H -0.10 0.23 0.08 -0.55 8.47 8.13 2dj7A16 GLN 29 HA -0.01 0.12 0.35 -0.75 4.36 4.07 2dj7A16 GLN 29 HB2 -0.00 0.01 0.16 -0.04 2.15 2.27 2dj7A16 GLN 29 HB3 -0.01 0.21 0.03 -0.04 2.02 2.20 2dj7A16 GLN 29 HG2 -0.01 -0.10 -0.16 -0.04 2.40 2.09 2dj7A16 GLN 29 HG3 -0.00 0.06 -0.08 -0.04 2.39 2.32 2dj7A16 GLN 29 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.87 2dj7A16 GLN 29 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 2dj7A16 SER 30 H 0.02 0.18 0.11 -0.55 8.46 8.22 2dj7A16 SER 30 HA 0.11 0.15 0.85 -0.75 4.49 4.85 2dj7A16 SER 30 HB2 0.04 0.01 -0.21 -0.04 3.95 3.75 2dj7A16 SER 30 HB3 0.01 0.02 -0.06 -0.04 3.93 3.87 2dj7A16 LEU 31 H 0.06 0.27 0.26 -0.55 8.37 8.42 2dj7A16 LEU 31 HA -0.05 0.14 0.90 -0.75 4.35 4.58 2dj7A16 LEU 31 HB2 -0.01 -0.01 -0.28 -0.04 1.64 1.31 2dj7A16 LEU 31 HB3 -0.25 -0.09 0.02 -0.04 1.64 1.27 2dj7A16 LEU 31 HG -0.08 0.01 0.04 -0.04 1.64 1.57 2dj7A16 LEU 31 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2dj7A16 LEU 31 HD23 -0.51 0.01 -0.28 -0.04 0.89 0.06 2dj7A16 LEU 32 H -0.06 0.17 0.10 -0.55 8.37 8.03 2dj7A16 LEU 32 HA 0.00 0.20 0.57 -0.75 4.35 4.36 2dj7A16 LEU 32 HB2 -0.03 0.01 0.19 -0.04 1.64 1.77 2dj7A16 LEU 32 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 2dj7A16 LEU 32 HG -0.01 0.01 0.01 -0.04 1.64 1.62 2dj7A16 LEU 32 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2dj7A16 LEU 32 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 2dj7A16 ALA 33 H 0.08 0.50 0.25 -0.55 8.40 8.68 2dj7A16 ALA 33 HA -0.02 0.03 0.55 -0.75 4.34 4.15 2dj7A16 ALA 33 HB3 -0.92 0.05 -0.14 -0.04 1.41 0.36 2dj7A16 LEU 34 H 0.13 0.17 0.08 -0.55 8.37 8.21 2dj7A16 LEU 34 HA 0.13 0.03 0.28 -0.75 4.35 4.04 2dj7A16 LEU 34 HB2 0.35 0.25 -0.16 -0.04 1.64 2.04 2dj7A16 LEU 34 HB3 0.23 0.07 0.16 -0.04 1.64 2.06 2dj7A16 LEU 34 HG 0.14 -0.05 -0.11 -0.04 1.64 1.59 2dj7A16 LEU 34 HD13 0.14 -0.05 -0.35 -0.04 0.93 0.63 2dj7A16 LEU 34 HD23 0.11 -0.03 -0.38 -0.04 0.89 0.54 2dj7A16 ASP 35 H 0.09 0.02 -0.15 -0.55 8.40 7.81 2dj7A16 ASP 35 HA 0.05 -0.01 0.23 -0.75 4.63 4.15 2dj7A16 ASP 35 HB2 0.05 -0.08 -0.13 -0.04 2.71 2.51 2dj7A16 ASP 35 HB3 0.06 0.19 0.01 -0.04 2.70 2.92 2dj7A16 LYS 36 H 0.20 0.08 -0.73 -0.55 8.42 7.42 2dj7A16 LYS 36 HA -0.05 0.19 0.86 -0.75 4.32 4.56 2dj7A16 LYS 36 HB2 0.51 0.20 0.01 -0.04 1.87 2.54 2dj7A16 LYS 36 HB3 -0.56 -0.13 0.06 -0.04 1.79 1.11 2dj7A16 LYS 36 HG2 -0.21 -0.07 0.09 -0.04 1.46 1.24 2dj7A16 LYS 36 HG3 0.02 0.13 -0.16 -0.04 1.46 1.40 2dj7A16 LYS 36 HD2 0.26 0.08 0.03 -0.04 1.69 2.02 2dj7A16 LYS 36 HD3 -0.09 -0.04 0.04 -0.04 1.68 1.56 2dj7A16 LYS 36 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2dj7A16 LYS 36 HE3 0.06 0.02 0.05 -0.04 2.99 3.08 2dj7A16 GLN 37 H -0.39 0.23 0.14 -0.55 8.47 7.90 2dj7A16 GLN 37 HA 0.00 0.22 0.93 -0.75 4.36 4.76 2dj7A16 GLN 37 HB2 -0.19 0.06 0.04 -0.04 2.15 2.03 2dj7A16 GLN 37 HB3 -0.11 -0.04 -0.14 -0.04 2.02 1.70 2dj7A16 GLN 37 HG2 -0.04 0.03 -0.15 -0.04 2.40 2.20 2dj7A16 GLN 37 HG3 -0.08 0.02 -0.27 -0.04 2.39 2.02 2dj7A16 GLN 37 HE21 -0.06 0.04 -0.08 -0.04 6.97 6.82 2dj7A16 GLN 37 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.56 2dj7A16 TRP 38 H 0.26 0.48 0.25 -0.55 7.97 8.41 2dj7A16 TRP 38 HA -0.12 -0.05 1.02 -0.75 4.62 4.72 2dj7A16 TRP 38 HB2 -0.04 0.11 0.01 -0.04 3.23 3.26 2dj7A16 TRP 38 HB3 0.05 -0.05 -0.02 -0.04 3.23 3.17 2dj7A16 TRP 38 HD1 -0.23 0.28 -0.08 -0.04 7.22 7.15 2dj7A16 TRP 38 HE1 -0.06 0.44 -0.03 -0.04 10.20 10.51 2dj7A16 TRP 38 HE3 0.06 -0.11 -0.30 -0.04 7.59 7.20 2dj7A16 TRP 38 HZ2 0.04 0.05 -0.02 -0.04 7.44 7.47 2dj7A16 TRP 38 HZ3 0.01 0.07 0.02 -0.04 7.13 7.19 2dj7A16 TRP 38 HH2 0.02 0.05 0.06 -0.04 7.19 7.27 2dj7A16 HIS 39 H 0.09 0.04 0.16 -0.55 8.41 8.16 2dj7A16 HIS 39 HA 0.04 0.29 0.56 -0.75 4.63 4.77 2dj7A16 HIS 39 HB2 0.09 -0.02 0.08 -0.04 3.26 3.37 2dj7A16 HIS 39 HB3 0.04 -0.03 0.10 -0.04 3.20 3.26 2dj7A16 HIS 39 HD2 -0.02 0.13 -0.05 -0.04 6.97 7.00 2dj7A16 HIS 39 HE1 0.06 0.03 -0.05 -0.04 7.75 7.74 2dj7A16 VAL 40 H 0.10 0.29 0.14 -0.55 8.24 8.22 2dj7A16 VAL 40 HA 0.08 0.17 0.38 -0.75 4.13 4.01 2dj7A16 VAL 40 HB 0.02 -0.00 0.01 -0.04 2.12 2.10 2dj7A16 VAL 40 HG13 0.03 0.02 0.02 -0.04 0.97 0.99 2dj7A16 VAL 40 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 2dj7A16 SER 41 H 0.13 -0.05 -0.51 -0.55 8.46 7.48 2dj7A16 SER 41 HA 0.06 0.27 0.75 -0.75 4.49 4.81 2dj7A16 SER 41 HB2 0.04 0.05 0.12 -0.04 3.95 4.13 2dj7A16 SER 41 HB3 0.03 0.05 -0.09 -0.04 3.93 3.88 2dj7A16 CYS 42 H 0.18 0.20 -0.33 -0.55 8.50 8.00 2dj7A16 CYS 42 HA 0.12 0.30 0.82 -0.75 4.58 5.06 2dj7A16 CYS 42 HB2 0.26 -0.19 0.09 -0.04 2.97 3.08 2dj7A16 CYS 42 HB3 0.24 0.02 -0.01 -0.04 2.97 3.18 2dj7A16 PHE 43 H 0.24 0.19 -0.03 -0.55 8.34 8.19 2dj7A16 PHE 43 HA -0.27 0.09 0.46 -0.75 4.62 4.14 2dj7A16 PHE 43 HB2 -0.07 -0.04 0.02 -0.04 3.15 3.02 2dj7A16 PHE 43 HB3 -0.14 0.05 0.11 -0.04 3.06 3.04 2dj7A16 PHE 43 HD2 -0.88 0.12 -0.03 -0.04 7.28 6.46 2dj7A16 PHE 43 HE2 -1.03 0.01 -0.16 -0.04 7.38 6.16 2dj7A16 PHE 43 HZ -1.51 -0.08 -0.17 -0.04 7.32 5.52 2dj7A16 LYS 44 H -0.39 0.38 0.25 -0.55 8.42 8.11 2dj7A16 LYS 44 HA -0.42 0.08 0.62 -0.75 4.32 3.84 2dj7A16 LYS 44 HB2 -0.13 -0.24 -0.60 -0.04 1.87 0.86 2dj7A16 LYS 44 HB3 -0.12 -0.06 -0.77 -0.04 1.79 0.80 2dj7A16 LYS 44 HG2 -0.06 0.13 -0.50 -0.04 1.46 0.99 2dj7A16 LYS 44 HG3 -0.10 0.11 -0.17 -0.04 1.46 1.26 2dj7A16 LYS 44 HD2 -0.03 0.02 -0.23 -0.04 1.69 1.41 2dj7A16 LYS 44 HD3 -0.03 -0.07 -0.36 -0.04 1.68 1.19 2dj7A16 LYS 44 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 2dj7A16 LYS 44 HE3 0.03 -0.00 -0.13 -0.04 2.99 2.84 2dj7A16 CYS 45 H -0.19 0.41 0.17 -0.55 8.50 8.34 2dj7A16 CYS 45 HA -0.24 0.26 0.22 -0.75 4.58 4.07 2dj7A16 CYS 45 HB2 -0.04 0.14 0.21 -0.04 2.97 3.24 2dj7A16 CYS 45 HB3 -0.02 -0.28 0.19 -0.04 2.97 2.82 2dj7A16 GLN 46 H -0.08 0.08 0.39 -0.55 8.47 8.31 2dj7A16 GLN 46 HA -0.05 0.31 0.92 -0.75 4.36 4.78 2dj7A16 GLN 46 HB2 -0.26 0.11 0.09 -0.04 2.15 2.05 2dj7A16 GLN 46 HB3 -0.23 -0.06 0.10 -0.04 2.02 1.78 2dj7A16 GLN 46 HG2 0.05 0.02 0.01 -0.04 2.40 2.45 2dj7A16 GLN 46 HG3 0.13 -0.02 -0.07 -0.04 2.39 2.38 2dj7A16 GLN 46 HE21 -0.04 0.00 0.07 -0.04 6.97 6.97 2dj7A16 GLN 46 HE22 0.04 0.02 0.07 -0.04 7.69 7.78 2dj7A16 THR 47 H 0.22 -0.21 0.21 -0.55 8.28 7.94 2dj7A16 THR 47 HA 0.11 0.33 0.80 -0.75 4.39 4.86 2dj7A16 THR 47 HB 0.15 -0.23 0.15 -0.04 4.32 4.35 2dj7A16 THR 47 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2dj7A16 CYS 48 H 0.07 -0.25 0.08 -0.55 8.50 7.85 2dj7A16 CYS 48 HA 0.02 0.34 0.84 -0.75 4.58 5.03 2dj7A16 CYS 48 HB2 0.02 0.12 0.03 -0.04 2.97 3.09 2dj7A16 CYS 48 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.93 2dj7A16 SER 49 H 0.00 -0.28 -0.30 -0.55 8.46 7.34 2dj7A16 SER 49 HA -0.05 0.41 0.11 -0.75 4.49 4.20 2dj7A16 SER 49 HB2 0.00 0.18 -0.44 -0.04 3.95 3.65 2dj7A16 SER 49 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 2dj7A16 VAL 50 H -0.06 -0.16 0.02 -0.55 8.24 7.49 2dj7A16 VAL 50 HA -0.03 0.29 0.87 -0.75 4.13 4.51 2dj7A16 VAL 50 HB -0.01 0.02 -0.12 -0.04 2.12 1.97 2dj7A16 VAL 50 HG13 -0.04 -0.04 -0.05 -0.04 0.97 0.80 2dj7A16 VAL 50 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 2dj7A16 ILE 51 H -0.04 0.18 0.09 -0.55 8.25 7.93 2dj7A16 ILE 51 HA -0.09 0.19 0.32 -0.75 4.18 3.85 2dj7A16 ILE 51 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 2dj7A16 ILE 51 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2dj7A16 ILE 51 HG13 0.00 0.02 -0.00 -0.04 1.21 1.18 2dj7A16 ILE 51 HG23 0.00 0.03 -0.18 -0.04 0.93 0.75 2dj7A16 ILE 51 HD13 0.00 0.05 -0.24 -0.04 0.88 0.64 2dj7A16 LEU 52 H -0.20 0.62 0.27 -0.55 8.37 8.51 2dj7A16 LEU 52 HA -0.05 0.05 0.89 -0.75 4.35 4.49 2dj7A16 LEU 52 HB2 -0.69 0.05 -0.03 -0.04 1.64 0.94 2dj7A16 LEU 52 HB3 -0.13 0.02 -0.18 -0.04 1.64 1.31 2dj7A16 LEU 52 HG -0.28 0.24 -0.12 -0.04 1.64 1.44 2dj7A16 LEU 52 HD13 -0.56 -0.04 -0.42 -0.04 0.93 -0.14 2dj7A16 LEU 52 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 2dj7A16 THR 53 H 0.02 0.03 0.06 -0.55 8.28 7.85 2dj7A16 THR 53 HA 0.08 0.26 0.88 -0.75 4.39 4.85 2dj7A16 THR 53 HB 0.03 0.03 -0.00 -0.04 4.32 4.34 2dj7A16 THR 53 HG23 0.04 0.03 -0.21 -0.04 1.22 1.03 2dj7A16 GLY 54 H 0.04 -0.06 0.12 -0.55 8.43 7.98 2dj7A16 GLY 54 HA2 0.04 0.17 0.59 -0.51 4.01 4.30 2dj7A16 GLY 54 HA3 0.03 -0.04 0.40 -0.51 4.01 3.90 2dj7A16 GLU 55 H 0.05 0.07 0.16 -0.55 8.60 8.32 2dj7A16 GLU 55 HA 0.06 0.28 0.92 -0.75 4.29 4.81 2dj7A16 GLU 55 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 2dj7A16 GLU 55 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 2dj7A16 GLU 55 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 2dj7A16 GLU 55 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2dj7A16 TYR 56 H -0.06 0.33 0.16 -0.55 8.29 8.17 2dj7A16 TYR 56 HA -0.04 -0.03 0.54 -0.75 4.56 4.28 2dj7A16 TYR 56 HB2 -0.10 0.02 0.01 -0.04 3.06 2.95 2dj7A16 TYR 56 HB3 -0.02 0.03 -0.53 -0.04 2.98 2.42 2dj7A16 TYR 56 HD2 0.01 0.01 -0.33 -0.04 7.15 6.81 2dj7A16 TYR 56 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 2dj7A16 ILE 57 H 0.08 0.78 0.31 -0.55 8.25 8.87 2dj7A16 ILE 57 HA -0.36 0.18 0.98 -0.75 4.18 4.23 2dj7A16 ILE 57 HB -0.69 -0.06 -0.07 -0.04 1.89 1.03 2dj7A16 ILE 57 HG12 -0.34 0.10 -0.19 -0.04 1.49 1.02 2dj7A16 ILE 57 HG13 -0.20 -0.20 -0.45 -0.04 1.21 0.32 2dj7A16 ILE 57 HG23 -0.81 0.05 -0.06 -0.04 0.93 0.07 2dj7A16 ILE 57 HD13 -0.40 -0.02 -0.18 -0.04 0.88 0.25 2dj7A16 SER 58 H -0.10 0.19 0.15 -0.55 8.46 8.16 2dj7A16 SER 58 HA 0.17 0.32 0.90 -0.75 4.49 5.13 2dj7A16 SER 58 HB2 0.11 -0.03 -0.11 -0.04 3.95 3.88 2dj7A16 SER 58 HB3 0.24 -0.00 -0.09 -0.04 3.93 4.03 2dj7A16 LYS 59 H 0.21 0.83 0.35 -0.55 8.42 9.25 2dj7A16 LYS 59 HA 0.02 0.18 0.95 -0.75 4.32 4.71 2dj7A16 LYS 59 HB2 0.15 -0.02 -0.14 -0.04 1.87 1.82 2dj7A16 LYS 59 HB3 0.10 0.04 -0.02 -0.04 1.79 1.87 2dj7A16 LYS 59 HG2 -0.50 0.03 0.08 -0.04 1.46 1.03 2dj7A16 LYS 59 HG3 -1.83 0.00 -0.04 -0.04 1.46 -0.45 2dj7A16 LYS 59 HD2 -0.93 0.02 -0.11 -0.04 1.69 0.64 2dj7A16 LYS 59 HD3 -0.26 0.05 -0.21 -0.04 1.68 1.22 2dj7A16 LYS 59 HE2 -1.11 0.04 -0.01 -0.04 2.99 1.87 2dj7A16 LYS 59 HE3 -0.22 0.01 -0.02 -0.04 2.99 2.71 2dj7A16 ASP 60 H -0.05 0.21 0.12 -0.55 8.40 8.13 2dj7A16 ASP 60 HA 0.01 0.05 0.31 -0.75 4.63 4.25 2dj7A16 ASP 60 HB2 -0.01 -0.05 -0.04 -0.04 2.71 2.58 2dj7A16 ASP 60 HB3 0.08 0.12 -0.07 -0.04 2.70 2.79 2dj7A16 GLY 61 H 0.06 -0.13 -0.92 -0.55 8.43 6.89 2dj7A16 GLY 61 HA2 0.08 -0.07 0.18 -0.51 4.01 3.69 2dj7A16 GLY 61 HA3 0.08 0.16 0.59 -0.51 4.01 4.33 2dj7A16 VAL 62 H 0.06 0.06 0.03 -0.55 8.24 7.84 2dj7A16 VAL 62 HA -0.09 0.24 0.82 -0.75 4.13 4.34 2dj7A16 VAL 62 HB 0.01 -0.08 0.04 -0.04 2.12 2.04 2dj7A16 VAL 62 HG13 -0.39 0.02 -0.03 -0.04 0.97 0.53 2dj7A16 VAL 62 HG23 0.08 0.04 -0.32 -0.04 0.95 0.72 2dj7A16 PRO 63 HA -0.07 0.02 0.40 -0.51 4.44 4.28 2dj7A16 PRO 63 HB2 -0.79 -0.01 -0.25 -0.04 2.28 1.20 2dj7A16 PRO 63 HB3 -0.63 0.00 -0.06 -0.04 2.02 1.30 2dj7A16 PRO 63 HG2 -0.53 0.13 0.10 -0.04 2.03 1.69 2dj7A16 PRO 63 HG3 -0.82 0.05 0.03 -0.04 2.03 1.25 2dj7A16 PRO 63 HD2 -0.31 0.15 0.23 -0.04 3.68 3.71 2dj7A16 PRO 63 HD3 -0.28 0.17 0.08 -0.04 3.65 3.57 2dj7A16 TYR 64 H 0.14 0.60 0.37 -0.55 8.29 8.85 2dj7A16 TYR 64 HA 0.02 -0.12 0.97 -0.75 4.56 4.67 2dj7A16 TYR 64 HB2 0.35 0.21 0.11 -0.04 3.06 3.69 2dj7A16 TYR 64 HB3 0.24 -0.19 0.15 -0.04 2.98 3.14 2dj7A16 TYR 64 HD2 0.12 -0.16 0.09 -0.04 7.15 7.15 2dj7A16 TYR 64 HE2 0.05 0.03 -0.06 -0.04 6.85 6.82 2dj7A16 CYS 65 H 0.21 -0.02 0.27 -0.55 8.50 8.41 2dj7A16 CYS 65 HA 0.08 0.30 0.77 -0.75 4.58 4.97 2dj7A16 CYS 65 HB2 0.03 0.06 0.20 -0.04 2.97 3.22 2dj7A16 CYS 65 HB3 0.02 0.13 0.14 -0.04 2.97 3.22 2dj7A16 GLU 66 H 0.02 0.27 0.15 -0.55 8.60 8.49 2dj7A16 GLU 66 HA 0.06 0.13 0.36 -0.75 4.29 4.09 2dj7A16 GLU 66 HB2 -0.11 0.02 0.03 -0.04 2.09 1.99 2dj7A16 GLU 66 HB3 -0.33 0.09 0.10 -0.04 1.99 1.82 2dj7A16 GLU 66 HG2 -0.04 -0.01 -0.09 -0.04 2.34 2.16 2dj7A16 GLU 66 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.28 2dj7A16 SER 67 H 0.04 -0.13 -0.61 -0.55 8.46 7.21 2dj7A16 SER 67 HA 0.00 0.29 0.64 -0.75 4.49 4.67 2dj7A16 SER 67 HB2 0.03 -0.18 0.12 -0.04 3.95 3.88 2dj7A16 SER 67 HB3 0.02 0.12 -0.03 -0.04 3.93 4.01 2dj7A16 ASP 68 H 0.08 0.00 0.04 -0.55 8.40 7.98 2dj7A16 ASP 68 HA 0.04 0.20 0.36 -0.75 4.63 4.47 2dj7A16 ASP 68 HB2 0.15 -0.18 0.21 -0.04 2.71 2.85 2dj7A16 ASP 68 HB3 0.03 0.14 0.04 -0.04 2.70 2.87 2dj7A16 TYR 69 H 0.25 0.17 -0.07 -0.55 8.29 8.09 2dj7A16 TYR 69 HA 0.02 0.04 0.33 -0.75 4.56 4.20 2dj7A16 TYR 69 HB2 0.18 -0.07 -0.00 -0.04 3.06 3.12 2dj7A16 TYR 69 HB3 0.20 0.08 -0.02 -0.04 2.98 3.20 2dj7A16 TYR 69 HD2 0.10 0.04 -0.43 -0.04 7.15 6.83 2dj7A16 TYR 69 HE2 -0.07 0.09 -0.29 -0.04 6.85 6.54 2dj7A16 HIS 70 H 0.45 0.15 -0.54 -0.55 8.41 7.93 2dj7A16 HIS 70 HA 0.21 0.05 0.31 -0.75 4.63 4.44 2dj7A16 HIS 70 HB2 0.08 0.26 0.08 -0.04 3.26 3.65 2dj7A16 HIS 70 HB3 0.06 -0.01 0.00 -0.04 3.20 3.22 2dj7A16 HIS 70 HD2 0.10 -0.17 -0.04 -0.04 6.97 6.82 2dj7A16 HIS 70 HE1 0.02 -0.00 0.00 -0.04 7.75 7.72 2dj7A16 ALA 71 H 0.11 0.27 -0.67 -0.55 8.40 7.57 2dj7A16 ALA 71 HA 0.01 0.10 0.73 -0.75 4.34 4.43 2dj7A16 ALA 71 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 2dj7A16 GLN 72 H -0.07 0.36 -0.01 -0.55 8.47 8.20 2dj7A16 GLN 72 HA -0.33 0.15 0.73 -0.75 4.36 4.16 2dj7A16 GLN 72 HB2 -0.21 -0.06 0.12 -0.04 2.15 1.97 2dj7A16 GLN 72 HB3 -0.95 0.00 -0.03 -0.04 2.02 1.00 2dj7A16 GLN 72 HG2 -0.34 0.04 -0.01 -0.04 2.40 2.05 2dj7A16 GLN 72 HG3 -0.19 0.01 -0.09 -0.04 2.39 2.07 2dj7A16 GLN 72 HE21 -0.20 0.02 -0.53 -0.04 6.97 6.22 2dj7A16 GLN 72 HE22 -0.58 -0.11 -0.10 -0.04 7.69 6.86 2dj7A16 PHE 73 H -0.12 0.51 0.19 -0.55 8.34 8.37 2dj7A16 PHE 73 HA -0.17 0.34 0.84 -0.75 4.62 4.87 2dj7A16 PHE 73 HB2 -0.60 -0.03 0.04 -0.04 3.15 2.52 2dj7A16 PHE 73 HB3 -0.21 0.01 0.14 -0.04 3.06 2.96 2dj7A16 PHE 73 HD2 -0.43 0.02 -0.00 -0.04 7.28 6.82 2dj7A16 PHE 73 HE2 -0.31 -0.04 -0.07 -0.04 7.38 6.92 2dj7A16 PHE 73 HZ -0.14 0.03 -0.08 -0.04 7.32 7.09 2dj7A16 GLY 74 H -0.06 0.01 -0.40 -0.55 8.43 7.44 2dj7A16 GLY 74 HA2 -0.03 0.16 0.92 -0.51 4.01 4.56 2dj7A16 GLY 74 HA3 -0.03 -0.05 0.38 -0.51 4.01 3.81 2dj7A16 SER 75 H -0.03 -0.00 -0.07 -0.55 8.46 7.81 2dj7A16 SER 75 HA 0.00 0.03 0.46 -0.75 4.49 4.22 2dj7A16 SER 75 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.89 2dj7A16 SER 75 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.03 2dj7A16 GLY 76 H -0.05 0.11 -0.43 -0.55 8.43 7.52 2dj7A16 GLY 76 HA2 -0.02 0.03 0.17 -0.51 4.01 3.68 2dj7A16 GLY 76 HA3 -0.03 0.06 0.41 -0.51 4.01 3.94 2dj7A16 PRO 77 HA -0.02 0.06 0.41 -0.51 4.44 4.39 2dj7A16 PRO 77 HB2 -0.02 0.05 0.10 -0.04 2.28 2.37 2dj7A16 PRO 77 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2dj7A16 PRO 77 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.95 2dj7A16 PRO 77 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2dj7A16 PRO 77 HD2 -0.03 0.13 0.14 -0.04 3.68 3.88 2dj7A16 PRO 77 HD3 -0.02 0.12 0.15 -0.04 3.65 3.85 2dj7A16 SER 78 H -0.03 0.18 0.22 -0.55 8.46 8.28 2dj7A16 SER 78 HA -0.11 0.23 0.69 -0.75 4.49 4.54 2dj7A16 SER 78 HB2 -0.17 -0.10 0.11 -0.04 3.95 3.75 2dj7A16 SER 78 HB3 -0.21 0.24 -0.15 -0.04 3.93 3.77 2dj7A16 SER 79 H -0.08 0.22 0.05 -0.55 8.46 8.11 2dj7A16 SER 79 HA -0.02 0.21 0.86 -0.75 4.49 4.78 2dj7A16 SER 79 HB2 -0.04 0.02 0.08 -0.04 3.95 3.97 2dj7A16 SER 79 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 2dj7A16 GLY 80 H -0.00 0.07 -0.19 -0.55 8.43 7.76 2dj7A16 GLY 80 HA2 0.03 0.06 0.13 -0.51 4.01 3.72 2dj7A16 GLY 80 HA3 0.01 0.29 0.76 -0.51 4.01 4.55