============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 40.851 -25.132 -2.835 -99.200 -91.000 HIS 24 0.900 23.919 -22.160 -8.658 -99.200 -91.000 PHE 28 1.000 31.774 -15.598 -1.999 -99.200 -91.000 PHE 33 1.000 32.550 -8.220 0.463 -99.200 -91.000 TYR 60 0.840 26.486 -12.492 -9.954 -99.200 -91.000 PHE 61 1.000 31.779 -19.008 -7.481 -99.200 -91.000 PHE 72 1.000 27.693 -26.366 -6.798 -99.200 -91.000 HIS 86 0.900 45.213 -23.129 -2.854 -99.200 -91.000 PHE 109 1.000 23.711 -30.943 14.537 -99.200 -91.000 TYR 150 0.840 29.147 -33.168 9.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddyA1 MET 1 HA -0.12 -0.04 0.22 -0.75 4.52 3.84 3ddyA1 MET 1 HB2 0.01 -0.04 -0.00 -0.04 2.15 2.07 3ddyA1 MET 1 HB3 -0.04 -0.02 -0.12 -0.04 2.03 1.81 3ddyA1 MET 1 HG2 0.00 0.11 -0.08 -0.04 2.63 2.62 3ddyA1 MET 1 HG3 0.05 0.07 -0.08 -0.04 2.56 2.56 3ddyA1 MET 1 HE3 0.04 -0.01 -0.10 -0.04 2.10 2.00 3ddyA1 PHE 2 H 0.10 0.55 0.25 -0.55 8.34 8.68 3ddyA1 PHE 2 HA -0.26 0.20 0.80 -0.75 4.62 4.61 3ddyA1 PHE 2 HB2 -0.09 0.00 -0.01 -0.04 3.15 3.01 3ddyA1 PHE 2 HB3 -0.10 -0.18 -0.02 -0.04 3.06 2.73 3ddyA1 PHE 2 HD2 -0.09 0.10 -0.22 -0.04 7.28 7.03 3ddyA1 PHE 2 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 3ddyA1 PHE 2 HZ 0.11 0.11 -0.16 -0.04 7.32 7.34 3ddyA1 ARG 3 H 0.06 0.15 -0.05 -0.55 8.46 8.07 3ddyA1 ARG 3 HA 0.01 0.25 0.66 -0.75 4.34 4.51 3ddyA1 ARG 3 HB2 0.01 -0.01 0.03 -0.04 1.90 1.90 3ddyA1 ARG 3 HB3 0.00 0.02 -0.10 -0.04 1.80 1.68 3ddyA1 ARG 3 HG2 -0.00 0.00 0.01 -0.04 1.67 1.64 3ddyA1 ARG 3 HG3 -0.01 0.06 0.07 -0.04 1.67 1.75 3ddyA1 ARG 3 HD2 -0.02 0.03 0.20 -0.04 3.22 3.40 3ddyA1 ARG 3 HD3 -0.03 -0.05 -1.03 -0.04 3.22 2.06 3ddyA1 GLY 4 H 0.06 0.02 -0.10 -0.55 8.43 7.86 3ddyA1 GLY 4 HA2 -0.02 0.14 0.23 -0.51 4.01 3.86 3ddyA1 GLY 4 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 3ddyA1 ILE 5 H 0.01 -0.00 -0.14 -0.55 8.25 7.57 3ddyA1 ILE 5 HA -0.01 0.16 0.77 -0.75 4.18 4.35 3ddyA1 ILE 5 HB 0.00 -0.08 0.06 -0.04 1.89 1.84 3ddyA1 ILE 5 HG12 -0.01 0.08 -0.09 -0.04 1.49 1.43 3ddyA1 ILE 5 HG13 -0.01 0.06 -0.48 -0.04 1.21 0.74 3ddyA1 ILE 5 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 3ddyA1 ILE 5 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 3ddyA1 VAL 6 H -0.02 0.15 -0.04 -0.55 8.24 7.78 3ddyA1 VAL 6 HA -0.02 0.04 0.46 -0.75 4.13 3.85 3ddyA1 VAL 6 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 3ddyA1 VAL 6 HG13 -0.04 -0.04 0.04 -0.04 0.97 0.88 3ddyA1 VAL 6 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.71 3ddyA1 GLN 7 H -0.02 0.30 0.45 -0.55 8.47 8.65 3ddyA1 GLN 7 HA -0.01 0.08 0.57 -0.75 4.36 4.25 3ddyA1 GLN 7 HB2 -0.02 0.02 0.19 -0.04 2.15 2.31 3ddyA1 GLN 7 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 3ddyA1 GLN 7 HG2 0.01 0.09 0.21 -0.04 2.40 2.66 3ddyA1 GLN 7 HG3 0.02 -0.07 0.15 -0.04 2.39 2.45 3ddyA1 GLN 7 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 3ddyA1 GLN 7 HE22 0.01 0.07 -0.00 -0.04 7.69 7.72 3ddyA1 GLY 8 H -0.05 0.21 0.18 -0.55 8.43 8.23 3ddyA1 GLY 8 HA2 -0.03 0.11 0.48 -0.51 4.01 4.06 3ddyA1 GLY 8 HA3 -0.04 0.03 0.43 -0.51 4.01 3.92 3ddyA1 ARG 9 H -0.04 0.20 0.22 -0.55 8.46 8.30 3ddyA1 ARG 9 HA -0.08 0.19 1.23 -0.75 4.34 4.93 3ddyA1 ARG 9 HB2 -0.03 -0.00 -0.10 -0.04 1.90 1.73 3ddyA1 ARG 9 HB3 -0.03 -0.07 -0.30 -0.04 1.80 1.36 3ddyA1 ARG 9 HG2 -0.02 -0.01 -0.27 -0.04 1.67 1.33 3ddyA1 ARG 9 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 3ddyA1 ARG 9 HD2 -0.01 -0.02 -0.21 -0.04 3.22 2.94 3ddyA1 ARG 9 HD3 -0.02 0.11 -0.34 -0.04 3.22 2.92 3ddyA1 GLY 10 H -0.06 0.36 0.26 -0.55 8.43 8.44 3ddyA1 GLY 10 HA2 0.02 0.26 0.90 -0.51 4.01 4.68 3ddyA1 GLY 10 HA3 0.01 -0.03 0.26 -0.51 4.01 3.73 3ddyA1 VAL 11 H 0.08 0.48 0.24 -0.55 8.24 8.49 3ddyA1 VAL 11 HA 0.03 0.31 0.95 -0.75 4.13 4.67 3ddyA1 VAL 11 HB 0.03 -0.07 0.08 -0.04 2.12 2.12 3ddyA1 VAL 11 HG13 0.01 0.05 -0.25 -0.04 0.97 0.74 3ddyA1 VAL 11 HG23 0.02 0.01 -0.20 -0.04 0.95 0.73 3ddyA1 ILE 12 H 0.04 0.86 0.16 -0.55 8.25 8.76 3ddyA1 ILE 12 HA 0.06 -0.00 0.47 -0.75 4.18 3.95 3ddyA1 ILE 12 HB 0.02 0.01 0.10 -0.04 1.89 1.98 3ddyA1 ILE 12 HG12 0.16 -0.06 -0.15 -0.04 1.49 1.41 3ddyA1 ILE 12 HG13 0.09 0.11 -0.12 -0.04 1.21 1.25 3ddyA1 ILE 12 HG23 -0.06 -0.02 -0.35 -0.04 0.93 0.46 3ddyA1 ILE 12 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.83 3ddyA1 ARG 13 H -0.01 0.64 0.51 -0.55 8.46 9.06 3ddyA1 ARG 13 HA -0.00 0.16 1.00 -0.75 4.34 4.75 3ddyA1 ARG 13 HB2 -0.04 0.05 0.16 -0.04 1.90 2.03 3ddyA1 ARG 13 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.74 3ddyA1 ARG 13 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 3ddyA1 ARG 13 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 3ddyA1 ARG 13 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 3ddyA1 ARG 13 HD3 0.00 0.08 -0.03 -0.04 3.22 3.23 3ddyA1 SER 14 H -0.02 0.31 0.34 -0.55 8.46 8.55 3ddyA1 SER 14 HA -0.01 0.22 0.88 -0.75 4.49 4.83 3ddyA1 SER 14 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 3ddyA1 SER 14 HB3 0.04 0.07 -0.13 -0.04 3.93 3.87 3ddyA1 ILE 15 H -0.02 0.24 0.04 -0.55 8.25 7.96 3ddyA1 ILE 15 HA -0.07 0.33 0.87 -0.75 4.18 4.55 3ddyA1 ILE 15 HB -0.09 -0.02 0.09 -0.04 1.89 1.83 3ddyA1 ILE 15 HG12 -0.74 0.03 -0.15 -0.04 1.49 0.59 3ddyA1 ILE 15 HG13 -0.19 -0.16 -0.78 -0.04 1.21 0.03 3ddyA1 ILE 15 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.56 3ddyA1 ILE 15 HD13 -0.20 0.01 -0.27 -0.04 0.88 0.38 3ddyA1 SER 16 H 0.06 0.44 0.16 -0.55 8.46 8.57 3ddyA1 SER 16 HA 0.02 0.18 0.98 -0.75 4.49 4.92 3ddyA1 SER 16 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 3ddyA1 SER 16 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 3ddyA1 LYS 17 H 0.03 0.22 0.16 -0.55 8.42 8.27 3ddyA1 LYS 17 HA 0.06 0.13 1.04 -0.75 4.32 4.79 3ddyA1 LYS 17 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 3ddyA1 LYS 17 HB3 0.04 0.11 0.02 -0.04 1.79 1.91 3ddyA1 LYS 17 HG2 0.07 -0.02 -0.09 -0.04 1.46 1.39 3ddyA1 LYS 17 HG3 0.03 -0.00 -0.11 -0.04 1.46 1.34 3ddyA1 LYS 17 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 3ddyA1 LYS 17 HD3 0.04 0.03 -0.03 -0.04 1.68 1.69 3ddyA1 LYS 17 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 3ddyA1 LYS 17 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3ddyA1 SER 18 H 0.04 0.77 0.38 -0.55 8.46 9.11 3ddyA1 SER 18 HA 0.02 0.19 0.81 -0.75 4.49 4.76 3ddyA1 SER 18 HB2 0.01 -0.10 0.16 -0.04 3.95 3.98 3ddyA1 SER 18 HB3 0.02 0.06 -0.08 -0.04 3.93 3.88 3ddyA1 GLU 19 H 0.01 0.13 0.15 -0.55 8.60 8.34 3ddyA1 GLU 19 HA 0.01 0.11 0.29 -0.75 4.29 3.95 3ddyA1 GLU 19 HB2 0.01 -0.06 0.09 -0.04 2.09 2.10 3ddyA1 GLU 19 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3ddyA1 GLU 19 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3ddyA1 GLU 19 HG3 0.01 -0.04 0.10 -0.04 2.34 2.36 3ddyA1 ASP 20 H 0.01 -0.10 -0.26 -0.55 8.40 7.50 3ddyA1 ASP 20 HA 0.01 0.30 1.06 -0.75 4.63 5.25 3ddyA1 ASP 20 HB2 0.01 -0.08 0.04 -0.04 2.71 2.65 3ddyA1 ASP 20 HB3 0.01 -0.01 -0.10 -0.04 2.70 2.56 3ddyA1 SER 21 H 0.02 -0.02 0.02 -0.55 8.46 7.93 3ddyA1 SER 21 HA 0.02 0.27 0.80 -0.75 4.49 4.83 3ddyA1 SER 21 HB2 0.01 0.08 -0.22 -0.04 3.95 3.77 3ddyA1 SER 21 HB3 0.01 -0.03 -0.26 -0.04 3.93 3.61 3ddyA1 GLN 22 H 0.03 0.55 0.31 -0.55 8.47 8.81 3ddyA1 GLN 22 HA 0.09 0.26 1.02 -0.75 4.36 4.97 3ddyA1 GLN 22 HB2 0.19 -0.08 0.02 -0.04 2.15 2.24 3ddyA1 GLN 22 HB3 0.23 0.02 -0.12 -0.04 2.02 2.11 3ddyA1 GLN 22 HG2 0.09 0.06 -0.16 -0.04 2.40 2.35 3ddyA1 GLN 22 HG3 0.08 -0.00 -0.17 -0.04 2.39 2.26 3ddyA1 GLN 22 HE21 0.11 0.12 0.01 -0.04 6.97 7.16 3ddyA1 GLN 22 HE22 0.08 0.01 -0.06 -0.04 7.69 7.69 3ddyA1 ARG 23 H 0.12 0.73 0.26 -0.55 8.46 9.02 3ddyA1 ARG 23 HA 0.14 0.20 0.92 -0.75 4.34 4.84 3ddyA1 ARG 23 HB2 0.07 -0.01 0.03 -0.04 1.90 1.95 3ddyA1 ARG 23 HB3 0.09 -0.06 0.22 -0.04 1.80 2.01 3ddyA1 ARG 23 HG2 0.09 -0.02 -0.13 -0.04 1.67 1.57 3ddyA1 ARG 23 HG3 0.26 0.04 -0.36 -0.04 1.67 1.57 3ddyA1 ARG 23 HD2 0.10 -0.03 -0.28 -0.04 3.22 2.97 3ddyA1 ARG 23 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.09 3ddyA1 HIS 24 H 0.27 0.61 0.34 -0.55 8.41 9.08 3ddyA1 HIS 24 HA 0.08 0.31 1.06 -0.75 4.63 5.32 3ddyA1 HIS 24 HB2 0.08 -0.04 0.15 -0.04 3.26 3.41 3ddyA1 HIS 24 HB3 0.09 -0.00 -0.06 -0.04 3.20 3.18 3ddyA1 HIS 24 HD2 0.04 -0.15 -0.62 -0.04 6.97 6.20 3ddyA1 HIS 24 HE1 0.20 0.17 -0.06 -0.04 7.75 8.02 3ddyA1 GLY 25 H 0.04 0.80 0.33 -0.55 8.43 9.05 3ddyA1 GLY 25 HA2 -0.62 0.21 0.78 -0.51 4.01 3.87 3ddyA1 GLY 25 HA3 -0.30 -0.04 0.32 -0.51 4.01 3.47 3ddyA1 ILE 26 H -0.12 1.00 0.30 -0.55 8.25 8.88 3ddyA1 ILE 26 HA 0.06 0.12 1.00 -0.75 4.18 4.61 3ddyA1 ILE 26 HB 0.45 0.03 0.04 -0.04 1.89 2.38 3ddyA1 ILE 26 HG12 0.19 -0.01 -0.26 -0.04 1.49 1.36 3ddyA1 ILE 26 HG13 0.26 -0.02 -0.32 -0.04 1.21 1.08 3ddyA1 ILE 26 HG23 0.33 0.01 -0.39 -0.04 0.93 0.83 3ddyA1 ILE 26 HD13 0.21 -0.00 -0.16 -0.04 0.88 0.88 3ddyA1 ALA 27 H 0.07 0.56 0.31 -0.55 8.40 8.79 3ddyA1 ALA 27 HA 0.01 0.17 0.71 -0.75 4.34 4.48 3ddyA1 ALA 27 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 3ddyA1 PHE 28 H 0.23 0.77 0.38 -0.55 8.34 9.16 3ddyA1 PHE 28 HA 0.09 0.10 0.63 -0.75 4.62 4.69 3ddyA1 PHE 28 HB2 0.23 -0.00 0.10 -0.04 3.15 3.43 3ddyA1 PHE 28 HB3 0.22 0.00 -0.06 -0.04 3.06 3.19 3ddyA1 PHE 28 HD2 0.12 -0.08 -0.54 -0.04 7.28 6.75 3ddyA1 PHE 28 HE2 0.20 -0.01 -0.20 -0.04 7.38 7.33 3ddyA1 PHE 28 HZ 0.40 -0.03 -0.19 -0.04 7.32 7.47 3ddyA1 PRO 29 HA 0.12 0.07 0.52 -0.51 4.44 4.65 3ddyA1 PRO 29 HB2 0.03 0.11 0.06 -0.04 2.28 2.44 3ddyA1 PRO 29 HB3 0.03 0.18 0.16 -0.04 2.02 2.34 3ddyA1 PRO 29 HG2 -0.00 -0.07 -0.04 -0.04 2.03 1.88 3ddyA1 PRO 29 HG3 -0.07 0.01 -0.10 -0.04 2.03 1.83 3ddyA1 PRO 29 HD2 -0.19 -0.00 0.06 -0.04 3.68 3.51 3ddyA1 PRO 29 HD3 -0.07 0.27 -0.10 -0.04 3.65 3.71 3ddyA1 GLU 30 H 0.13 0.14 0.18 -0.55 8.60 8.49 3ddyA1 GLU 30 HA 0.28 -0.02 0.44 -0.75 4.29 4.22 3ddyA1 GLU 30 HB2 0.06 0.03 0.16 -0.04 2.09 2.31 3ddyA1 GLU 30 HB3 0.06 0.02 0.05 -0.04 1.99 2.09 3ddyA1 GLU 30 HG2 0.19 -0.01 0.08 -0.04 2.34 2.57 3ddyA1 GLU 30 HG3 0.13 0.01 0.14 -0.04 2.34 2.57 3ddyA1 GLY 31 H -0.43 0.07 0.15 -0.55 8.43 7.67 3ddyA1 GLY 31 HA2 -0.22 0.00 0.36 -0.51 4.01 3.65 3ddyA1 GLY 31 HA3 -0.09 0.25 0.66 -0.51 4.01 4.32 3ddyA1 MET 32 H -0.02 0.57 -0.30 -0.55 8.47 8.17 3ddyA1 MET 32 HA 0.02 0.20 0.75 -0.75 4.52 4.74 3ddyA1 MET 32 HB2 0.09 0.12 0.01 -0.04 2.15 2.33 3ddyA1 MET 32 HB3 0.12 -0.04 -0.10 -0.04 2.03 1.96 3ddyA1 MET 32 HG2 0.00 0.01 -0.08 -0.04 2.63 2.52 3ddyA1 MET 32 HG3 -0.01 0.07 -0.17 -0.04 2.56 2.41 3ddyA1 MET 32 HE3 -0.13 -0.00 -0.22 -0.04 2.10 1.71 3ddyA1 PHE 33 H 0.06 0.18 -0.04 -0.55 8.34 7.99 3ddyA1 PHE 33 HA 0.13 0.10 0.36 -0.75 4.62 4.45 3ddyA1 PHE 33 HB2 -0.05 0.18 0.09 -0.04 3.15 3.32 3ddyA1 PHE 33 HB3 0.05 -0.02 0.07 -0.04 3.06 3.12 3ddyA1 PHE 33 HD2 0.07 0.12 -0.23 -0.04 7.28 7.20 3ddyA1 PHE 33 HE2 0.04 0.01 -0.09 -0.04 7.38 7.29 3ddyA1 PHE 33 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 3ddyA1 GLN 34 H -0.45 0.03 -0.53 -0.55 8.47 6.97 3ddyA1 GLN 34 HA 0.02 0.15 0.50 -0.75 4.36 4.27 3ddyA1 GLN 34 HB2 -0.21 0.10 -0.05 -0.04 2.15 1.95 3ddyA1 GLN 34 HB3 -0.08 0.03 0.05 -0.04 2.02 1.99 3ddyA1 GLN 34 HG2 -0.11 0.02 -0.01 -0.04 2.40 2.26 3ddyA1 GLN 34 HG3 -0.14 0.02 -0.08 -0.04 2.39 2.14 3ddyA1 GLN 34 HE21 -0.33 -0.10 0.03 -0.04 6.97 6.54 3ddyA1 GLN 34 HE22 -0.13 0.06 -0.00 -0.04 7.69 7.58 3ddyA1 LEU 35 H 0.01 0.28 -0.47 -0.55 8.37 7.65 3ddyA1 LEU 35 HA 0.02 0.15 0.72 -0.75 4.35 4.49 3ddyA1 LEU 35 HB2 0.07 0.07 0.07 -0.04 1.64 1.81 3ddyA1 LEU 35 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 3ddyA1 LEU 35 HG -0.03 0.14 0.07 -0.04 1.64 1.78 3ddyA1 LEU 35 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 3ddyA1 LEU 35 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 3ddyA1 VAL 36 H 0.08 0.28 -0.38 -0.55 8.24 7.67 3ddyA1 VAL 36 HA 0.08 0.17 0.84 -0.75 4.13 4.46 3ddyA1 VAL 36 HB 0.12 -0.07 0.03 -0.04 2.12 2.16 3ddyA1 VAL 36 HG13 0.24 0.02 -0.27 -0.04 0.97 0.92 3ddyA1 VAL 36 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.79 3ddyA1 ASP 37 H 0.04 0.25 0.16 -0.55 8.40 8.30 3ddyA1 ASP 37 HA -0.01 0.11 0.47 -0.75 4.63 4.45 3ddyA1 ASP 37 HB2 0.02 0.08 -0.38 -0.04 2.71 2.39 3ddyA1 ASP 37 HB3 0.01 0.09 -0.10 -0.04 2.70 2.67 3ddyA1 VAL 38 H -0.02 0.13 0.08 -0.55 8.24 7.87 3ddyA1 VAL 38 HA -0.05 0.06 0.24 -0.75 4.13 3.62 3ddyA1 VAL 38 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 3ddyA1 VAL 38 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 3ddyA1 VAL 38 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 3ddyA1 ASP 39 H -0.02 0.71 0.31 -0.55 8.40 8.86 3ddyA1 ASP 39 HA 0.02 -0.00 0.33 -0.75 4.63 4.22 3ddyA1 ASP 39 HB2 0.01 0.43 0.44 -0.04 2.71 3.55 3ddyA1 ASP 39 HB3 0.02 -0.05 0.15 -0.04 2.70 2.77 3ddyA1 THR 40 H 0.03 0.44 -0.14 -0.55 8.28 8.06 3ddyA1 THR 40 HA 0.07 0.08 0.50 -0.75 4.39 4.28 3ddyA1 THR 40 HB 0.08 -0.01 0.19 -0.04 4.32 4.54 3ddyA1 THR 40 HG23 0.17 -0.00 -0.21 -0.04 1.22 1.13 3ddyA1 VAL 41 H 0.13 0.20 0.23 -0.55 8.24 8.25 3ddyA1 VAL 41 HA 0.18 0.31 1.02 -0.75 4.13 4.88 3ddyA1 VAL 41 HB 0.17 -0.03 0.22 -0.04 2.12 2.43 3ddyA1 VAL 41 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 3ddyA1 VAL 41 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 3ddyA1 MET 42 H 0.23 0.47 0.26 -0.55 8.47 8.88 3ddyA1 MET 42 HA 0.34 0.19 0.94 -0.75 4.52 5.24 3ddyA1 MET 42 HB2 0.19 0.19 0.18 -0.04 2.15 2.66 3ddyA1 MET 42 HB3 0.27 -0.03 -0.14 -0.04 2.03 2.09 3ddyA1 MET 42 HG2 0.44 0.01 -0.14 -0.04 2.63 2.89 3ddyA1 MET 42 HG3 0.15 -0.03 -0.39 -0.04 2.56 2.25 3ddyA1 MET 42 HE3 0.05 0.02 -0.20 -0.04 2.10 1.92 3ddyA1 LEU 43 H -0.08 0.67 0.26 -0.55 8.37 8.68 3ddyA1 LEU 43 HA -0.25 0.32 0.69 -0.75 4.35 4.36 3ddyA1 LEU 43 HB2 -0.50 0.09 0.04 -0.04 1.64 1.23 3ddyA1 LEU 43 HB3 -0.27 -0.18 -0.18 -0.04 1.64 0.97 3ddyA1 LEU 43 HG -0.38 -0.04 -0.60 -0.04 1.64 0.58 3ddyA1 LEU 43 HD13 -1.16 0.07 -0.47 -0.04 0.93 -0.67 3ddyA1 LEU 43 HD23 -0.72 -0.01 -0.23 -0.04 0.89 -0.11 3ddyA1 VAL 44 H -0.13 0.66 0.13 -0.55 8.24 8.35 3ddyA1 VAL 44 HA -0.09 0.36 0.90 -0.75 4.13 4.55 3ddyA1 VAL 44 HB -0.12 0.03 0.12 -0.04 2.12 2.10 3ddyA1 VAL 44 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 3ddyA1 VAL 44 HG23 -0.61 0.01 -0.22 -0.04 0.95 0.10 3ddyA1 ASN 45 H -0.06 0.66 0.17 -0.55 8.53 8.75 3ddyA1 ASN 45 HA -0.08 0.25 0.32 -0.75 4.76 4.49 3ddyA1 ASN 45 HB2 -0.18 0.14 -0.22 -0.04 2.88 2.57 3ddyA1 ASN 45 HB3 -0.20 -0.08 0.26 -0.04 2.79 2.73 3ddyA1 ASN 45 HD21 -0.13 0.14 0.05 -0.04 7.03 7.05 3ddyA1 ASN 45 HD22 -0.36 -0.04 -0.03 -0.04 7.74 7.28 3ddyA1 GLY 46 H -0.10 0.10 -0.71 -0.55 8.43 7.18 3ddyA1 GLY 46 HA2 -0.16 0.01 0.03 -0.51 4.01 3.38 3ddyA1 GLY 46 HA3 -0.09 -0.01 0.17 -0.51 4.01 3.57 3ddyA1 CYS 47 H -0.03 0.52 -0.53 -0.55 8.50 7.91 3ddyA1 CYS 47 HA -0.04 0.32 0.91 -0.75 4.58 5.02 3ddyA1 CYS 47 HB2 0.10 -0.04 -0.05 -0.04 2.97 2.94 3ddyA1 CYS 47 HB3 0.26 0.06 0.09 -0.04 2.97 3.34 3ddyA1 SER 48 H -0.05 0.57 0.25 -0.55 8.46 8.69 3ddyA1 SER 48 HA -0.09 0.19 0.42 -0.75 4.49 4.26 3ddyA1 SER 48 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 3ddyA1 SER 48 HB3 0.05 0.00 -0.03 -0.04 3.93 3.92 3ddyA1 ASN 49 H -0.04 0.66 0.47 -0.55 8.53 9.07 3ddyA1 ASN 49 HA 0.00 0.15 0.84 -0.75 4.76 4.99 3ddyA1 ASN 49 HB2 -0.47 -0.00 0.02 -0.04 2.88 2.39 3ddyA1 ASN 49 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.68 3ddyA1 ASN 49 HD21 -0.91 -0.05 -0.09 -0.04 7.03 5.93 3ddyA1 ASN 49 HD22 -0.75 -0.04 -0.08 -0.04 7.74 6.84 3ddyA1 THR 50 H 0.18 0.14 0.15 -0.55 8.28 8.21 3ddyA1 THR 50 HA 0.18 0.41 1.14 -0.75 4.39 5.37 3ddyA1 THR 50 HB 0.07 -0.08 0.10 -0.04 4.32 4.37 3ddyA1 THR 50 HG23 0.05 0.06 -0.21 -0.04 1.22 1.07 3ddyA1 VAL 51 H 0.09 0.74 0.22 -0.55 8.24 8.74 3ddyA1 VAL 51 HA -0.73 0.11 0.44 -0.75 4.13 3.21 3ddyA1 VAL 51 HB -0.08 0.00 0.21 -0.04 2.12 2.22 3ddyA1 VAL 51 HG13 -0.24 -0.03 -0.33 -0.04 0.97 0.33 3ddyA1 VAL 51 HG23 -0.17 0.03 -0.05 -0.04 0.95 0.72 3ddyA1 VAL 52 H -0.21 0.64 0.51 -0.55 8.24 8.63 3ddyA1 VAL 52 HA -0.04 0.13 0.83 -0.75 4.13 4.29 3ddyA1 VAL 52 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 3ddyA1 VAL 52 HG13 -0.02 0.06 -0.25 -0.04 0.97 0.72 3ddyA1 VAL 52 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 3ddyA1 ARG 53 H -0.11 0.29 0.20 -0.55 8.46 8.29 3ddyA1 ARG 53 HA -0.06 0.12 0.57 -0.75 4.34 4.22 3ddyA1 ARG 53 HB2 -0.11 0.16 -0.10 -0.04 1.90 1.80 3ddyA1 ARG 53 HB3 -0.12 -0.09 -0.12 -0.04 1.80 1.43 3ddyA1 ARG 53 HG2 -0.11 -0.02 -0.38 -0.04 1.67 1.12 3ddyA1 ARG 53 HG3 -0.11 0.03 -0.01 -0.04 1.67 1.54 3ddyA1 ARG 53 HD2 -0.23 0.03 -0.06 -0.04 3.22 2.92 3ddyA1 ARG 53 HD3 -0.52 -0.04 -0.13 -0.04 3.22 2.49 3ddyA1 ILE 54 H -0.03 0.27 0.15 -0.55 8.25 8.10 3ddyA1 ILE 54 HA 0.03 0.28 0.84 -0.75 4.18 4.58 3ddyA1 ILE 54 HB -0.12 -0.03 -0.22 -0.04 1.89 1.49 3ddyA1 ILE 54 HG12 -0.04 -0.05 -0.30 -0.04 1.49 1.05 3ddyA1 ILE 54 HG13 -0.14 0.11 -0.17 -0.04 1.21 0.97 3ddyA1 ILE 54 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.82 3ddyA1 ILE 54 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 3ddyA1 LEU 55 H -0.00 0.66 0.09 -0.55 8.37 8.57 3ddyA1 LEU 55 HA -0.02 0.11 0.76 -0.75 4.35 4.45 3ddyA1 LEU 55 HB2 0.02 0.01 -0.22 -0.04 1.64 1.41 3ddyA1 LEU 55 HB3 0.06 -0.03 0.13 -0.04 1.64 1.75 3ddyA1 LEU 55 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 3ddyA1 LEU 55 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3ddyA1 LEU 55 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 3ddyA1 GLY 56 H -0.05 0.21 0.06 -0.55 8.43 8.10 3ddyA1 GLY 56 HA2 -0.15 0.07 0.33 -0.51 4.01 3.75 3ddyA1 GLY 56 HA3 -0.19 0.04 0.57 -0.51 4.01 3.92 3ddyA1 ASP 57 H -0.37 0.17 0.22 -0.55 8.40 7.87 3ddyA1 ASP 57 HA -0.69 0.18 0.78 -0.75 4.63 4.14 3ddyA1 ASP 57 HB2 -0.24 0.10 0.18 -0.04 2.71 2.72 3ddyA1 ASP 57 HB3 -1.18 -0.03 0.01 -0.04 2.70 1.46 3ddyA1 MET 58 H -0.20 0.41 -0.18 -0.55 8.47 7.96 3ddyA1 MET 58 HA -0.22 0.21 0.70 -0.75 4.52 4.46 3ddyA1 MET 58 HB2 -0.05 0.14 0.18 -0.04 2.15 2.38 3ddyA1 MET 58 HB3 -0.30 -0.03 -0.12 -0.04 2.03 1.53 3ddyA1 MET 58 HG2 -0.09 -0.06 -0.05 -0.04 2.63 2.39 3ddyA1 MET 58 HG3 -0.03 0.00 -0.04 -0.04 2.56 2.46 3ddyA1 MET 58 HE3 -0.22 -0.04 -0.23 -0.04 2.10 1.57 3ddyA1 VAL 59 H -0.39 0.84 0.28 -0.55 8.24 8.42 3ddyA1 VAL 59 HA -0.33 0.18 1.00 -0.75 4.13 4.23 3ddyA1 VAL 59 HB -0.67 -0.03 0.04 -0.04 2.12 1.42 3ddyA1 VAL 59 HG13 -0.61 0.00 -0.13 -0.04 0.97 0.19 3ddyA1 VAL 59 HG23 -1.20 0.04 -0.26 -0.04 0.95 -0.51 3ddyA1 TYR 60 H -0.11 0.77 0.37 -0.55 8.29 8.78 3ddyA1 TYR 60 HA -0.03 0.49 1.24 -0.75 4.56 5.51 3ddyA1 TYR 60 HB2 -0.13 -0.09 0.06 -0.04 3.06 2.87 3ddyA1 TYR 60 HB3 -0.04 -0.01 -0.12 -0.04 2.98 2.76 3ddyA1 TYR 60 HD2 -0.06 0.11 -0.34 -0.04 7.15 6.81 3ddyA1 TYR 60 HE2 -0.05 0.01 -0.18 -0.04 6.85 6.59 3ddyA1 PHE 61 H 0.25 0.59 0.35 -0.55 8.34 8.98 3ddyA1 PHE 61 HA 0.01 0.21 0.98 -0.75 4.62 5.06 3ddyA1 PHE 61 HB2 -0.10 -0.03 0.06 -0.04 3.15 3.05 3ddyA1 PHE 61 HB3 -0.12 0.02 -0.08 -0.04 3.06 2.85 3ddyA1 PHE 61 HD2 0.01 0.02 -0.31 -0.04 7.28 6.95 3ddyA1 PHE 61 HE2 0.15 0.05 -0.28 -0.04 7.38 7.26 3ddyA1 PHE 61 HZ 0.29 0.02 -0.22 -0.04 7.32 7.36 3ddyA1 ASP 62 H 0.08 0.27 0.19 -0.55 8.40 8.39 3ddyA1 ASP 62 HA 0.05 0.17 0.84 -0.75 4.63 4.94 3ddyA1 ASP 62 HB2 0.02 0.02 0.20 -0.04 2.71 2.91 3ddyA1 ASP 62 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.63 3ddyA1 ILE 63 H -0.04 0.91 0.35 -0.55 8.25 8.92 3ddyA1 ILE 63 HA -0.15 0.08 0.92 -0.75 4.18 4.28 3ddyA1 ILE 63 HB -0.30 0.06 0.17 -0.04 1.89 1.78 3ddyA1 ILE 63 HG12 -0.51 0.02 -0.19 -0.04 1.49 0.76 3ddyA1 ILE 63 HG13 -0.32 0.08 -0.17 -0.04 1.21 0.76 3ddyA1 ILE 63 HG23 -0.33 -0.02 -0.14 -0.04 0.93 0.40 3ddyA1 ILE 63 HD13 -1.48 0.00 -0.08 -0.04 0.88 -0.72 3ddyA1 ASP 64 H -0.04 0.09 0.15 -0.55 8.40 8.05 3ddyA1 ASP 64 HA -0.00 0.26 0.88 -0.75 4.63 5.02 3ddyA1 ASP 64 HB2 0.00 0.13 -0.04 -0.04 2.71 2.76 3ddyA1 ASP 64 HB3 0.00 0.02 -0.12 -0.04 2.70 2.57 3ddyA1 GLN 65 H -0.01 0.17 0.19 -0.55 8.47 8.27 3ddyA1 GLN 65 HA 0.01 0.13 0.42 -0.75 4.36 4.17 3ddyA1 GLN 65 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 3ddyA1 GLN 65 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 3ddyA1 GLN 65 HG2 0.01 0.04 -0.00 -0.04 2.40 2.40 3ddyA1 GLN 65 HG3 0.01 0.02 0.09 -0.04 2.39 2.47 3ddyA1 GLN 65 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 3ddyA1 GLN 65 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3ddyA1 ALA 66 H -0.01 -0.11 -0.42 -0.55 8.40 7.31 3ddyA1 ALA 66 HA 0.03 0.25 0.67 -0.75 4.34 4.53 3ddyA1 ALA 66 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 3ddyA1 LEU 67 H 0.02 0.36 -0.26 -0.55 8.37 7.95 3ddyA1 LEU 67 HA 0.08 -0.10 0.22 -0.75 4.35 3.80 3ddyA1 LEU 67 HB2 0.03 0.21 0.12 -0.04 1.64 1.95 3ddyA1 LEU 67 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 3ddyA1 LEU 67 HG 0.01 -0.17 -0.22 -0.04 1.64 1.21 3ddyA1 LEU 67 HD13 0.03 0.03 0.07 -0.04 0.93 1.02 3ddyA1 LEU 67 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 3ddyA1 GLY 68 H 0.03 0.16 -0.39 -0.55 8.43 7.68 3ddyA1 GLY 68 HA2 0.02 0.14 0.51 -0.51 4.01 4.17 3ddyA1 GLY 68 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 3ddyA1 THR 69 H 0.03 0.30 -0.14 -0.55 8.28 7.93 3ddyA1 THR 69 HA 0.00 0.19 0.86 -0.75 4.39 4.68 3ddyA1 THR 69 HB 0.00 0.05 0.08 -0.04 4.32 4.41 3ddyA1 THR 69 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 3ddyA1 THR 70 H 0.03 0.25 -0.17 -0.55 8.28 7.83 3ddyA1 THR 70 HA -0.04 0.17 0.74 -0.75 4.39 4.50 3ddyA1 THR 70 HB 0.10 0.30 -0.08 -0.04 4.32 4.60 3ddyA1 THR 70 HG23 0.29 -0.21 -0.20 -0.04 1.22 1.05 3ddyA1 THR 71 H -0.30 0.13 0.05 -0.55 8.28 7.61 3ddyA1 THR 71 HA -0.08 0.30 0.74 -0.75 4.39 4.60 3ddyA1 THR 71 HB -0.13 0.06 0.01 -0.04 4.32 4.22 3ddyA1 THR 71 HG23 -0.13 0.02 -0.35 -0.04 1.22 0.72 3ddyA1 PHE 72 H -0.15 0.06 -0.18 -0.55 8.34 7.52 3ddyA1 PHE 72 HA 0.03 0.08 0.31 -0.75 4.62 4.28 3ddyA1 PHE 72 HB2 -0.08 -0.00 -0.05 -0.04 3.15 2.98 3ddyA1 PHE 72 HB3 -0.18 0.05 -0.08 -0.04 3.06 2.80 3ddyA1 PHE 72 HD2 -0.08 0.02 -0.08 -0.04 7.28 7.09 3ddyA1 PHE 72 HE2 -0.11 0.01 -0.09 -0.04 7.38 7.16 3ddyA1 PHE 72 HZ -0.16 0.23 -0.05 -0.04 7.32 7.29 3ddyA1 ASP 73 H 0.13 0.18 -0.25 -0.55 8.40 7.91 3ddyA1 ASP 73 HA 0.16 0.08 0.37 -0.75 4.63 4.49 3ddyA1 ASP 73 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 3ddyA1 ASP 73 HB3 0.08 -0.04 0.05 -0.04 2.70 2.75 3ddyA1 GLY 74 H 0.06 0.31 -0.69 -0.55 8.43 7.56 3ddyA1 GLY 74 HA2 0.03 0.17 0.83 -0.51 4.01 4.53 3ddyA1 GLY 74 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 3ddyA1 LEU 75 H 0.10 0.35 -0.03 -0.55 8.37 8.25 3ddyA1 LEU 75 HA 0.02 0.10 0.67 -0.75 4.35 4.38 3ddyA1 LEU 75 HB2 0.20 0.04 0.02 -0.04 1.64 1.86 3ddyA1 LEU 75 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 3ddyA1 LEU 75 HG -0.01 0.09 -0.10 -0.04 1.64 1.58 3ddyA1 LEU 75 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 3ddyA1 LEU 75 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 3ddyA1 LYS 76 H 0.01 0.17 0.15 -0.55 8.42 8.19 3ddyA1 LYS 76 HA -0.02 0.17 0.74 -0.75 4.32 4.46 3ddyA1 LYS 76 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 3ddyA1 LYS 76 HB3 -0.00 0.08 -0.10 -0.04 1.79 1.73 3ddyA1 LYS 76 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 3ddyA1 LYS 76 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 3ddyA1 LYS 76 HD2 -0.01 -0.10 -0.25 -0.04 1.69 1.29 3ddyA1 LYS 76 HD3 -0.01 0.10 -0.11 -0.04 1.68 1.63 3ddyA1 LYS 76 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.90 3ddyA1 LYS 76 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3ddyA1 GLU 77 H -0.03 0.12 0.06 -0.55 8.60 8.20 3ddyA1 GLU 77 HA -0.02 0.01 0.18 -0.75 4.29 3.71 3ddyA1 GLU 77 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 3ddyA1 GLU 77 HB3 -0.01 0.18 -0.01 -0.04 1.99 2.11 3ddyA1 GLU 77 HG2 -0.05 -0.10 -0.23 -0.04 2.34 1.92 3ddyA1 GLU 77 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.30 3ddyA1 GLY 78 H -0.00 0.90 0.34 -0.55 8.43 9.13 3ddyA1 GLY 78 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 3ddyA1 GLY 78 HA3 -0.00 0.14 0.80 -0.51 4.01 4.43 3ddyA1 ASP 79 H 0.00 0.46 -0.06 -0.55 8.40 8.26 3ddyA1 ASP 79 HA -0.01 0.08 0.57 -0.75 4.63 4.52 3ddyA1 ASP 79 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 3ddyA1 ASP 79 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 3ddyA1 GLN 80 H -0.01 0.12 0.23 -0.55 8.47 8.26 3ddyA1 GLN 80 HA 0.01 0.35 0.90 -0.75 4.36 4.85 3ddyA1 GLN 80 HB2 -0.03 -0.08 0.12 -0.04 2.15 2.12 3ddyA1 GLN 80 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 3ddyA1 GLN 80 HG2 -0.00 0.06 -0.06 -0.04 2.40 2.35 3ddyA1 GLN 80 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 3ddyA1 GLN 80 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3ddyA1 GLN 80 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 3ddyA1 VAL 81 H -0.00 0.65 0.30 -0.55 8.24 8.64 3ddyA1 VAL 81 HA -0.03 0.15 0.93 -0.75 4.13 4.43 3ddyA1 VAL 81 HB 0.02 -0.01 0.00 -0.04 2.12 2.09 3ddyA1 VAL 81 HG13 0.08 0.01 -0.29 -0.04 0.97 0.73 3ddyA1 VAL 81 HG23 0.04 0.00 -0.18 -0.04 0.95 0.76 3ddyA1 ASN 82 H -0.05 0.10 0.24 -0.55 8.53 8.28 3ddyA1 ASN 82 HA -0.06 0.24 0.77 -0.75 4.76 4.96 3ddyA1 ASN 82 HB2 -0.06 -0.05 0.27 -0.04 2.88 3.00 3ddyA1 ASN 82 HB3 -0.05 0.03 0.08 -0.04 2.79 2.81 3ddyA1 ASN 82 HD21 -0.02 -0.12 0.04 -0.04 7.03 6.89 3ddyA1 ASN 82 HD22 -0.04 0.65 0.18 -0.04 7.74 8.49 3ddyA1 LEU 83 H -0.09 0.56 0.42 -0.55 8.37 8.71 3ddyA1 LEU 83 HA -0.11 0.37 1.15 -0.75 4.35 5.00 3ddyA1 LEU 83 HB2 -0.24 0.06 0.04 -0.04 1.64 1.46 3ddyA1 LEU 83 HB3 -0.27 -0.01 -0.05 -0.04 1.64 1.27 3ddyA1 LEU 83 HG -0.20 -0.04 -0.42 -0.04 1.64 0.94 3ddyA1 LEU 83 HD13 -0.92 -0.00 -0.22 -0.04 0.93 -0.26 3ddyA1 LEU 83 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63 3ddyA1 GLU 84 H -0.06 0.56 0.30 -0.55 8.60 8.85 3ddyA1 GLU 84 HA 0.01 0.16 0.99 -0.75 4.29 4.70 3ddyA1 GLU 84 HB2 -0.02 -0.02 -0.16 -0.04 2.09 1.85 3ddyA1 GLU 84 HB3 -0.05 -0.10 0.02 -0.04 1.99 1.82 3ddyA1 GLU 84 HG2 0.23 0.21 -0.21 -0.04 2.34 2.53 3ddyA1 GLU 84 HG3 0.07 0.14 0.17 -0.04 2.34 2.67 3ddyA1 ILE 85 H 0.09 0.22 0.20 -0.55 8.25 8.21 3ddyA1 ILE 85 HA 0.25 0.07 0.90 -0.75 4.18 4.65 3ddyA1 ILE 85 HB 0.10 0.03 0.13 -0.04 1.89 2.11 3ddyA1 ILE 85 HG12 0.19 -0.00 -0.11 -0.04 1.49 1.52 3ddyA1 ILE 85 HG13 0.10 -0.16 -0.23 -0.04 1.21 0.87 3ddyA1 ILE 85 HG23 0.13 0.08 -0.00 -0.04 0.93 1.10 3ddyA1 ILE 85 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 3ddyA1 HIS 86 H 0.29 0.11 0.17 -0.55 8.41 8.44 3ddyA1 HIS 86 HA -0.27 0.06 0.34 -0.75 4.63 4.00 3ddyA1 HIS 86 HB2 -0.12 0.03 0.19 -0.04 3.26 3.32 3ddyA1 HIS 86 HB3 -0.09 -0.04 0.04 -0.04 3.20 3.06 3ddyA1 HIS 86 HD2 -0.55 -0.05 0.00 -0.04 6.97 6.33 3ddyA1 HIS 86 HE1 -0.19 0.02 0.11 -0.04 7.75 7.64 3ddyA1 PRO 87 HA 0.05 0.21 0.59 -0.51 4.44 4.78 3ddyA1 GLY 97 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 3ddyA1 GLY 97 HA3 0.01 -0.06 0.10 -0.51 4.01 3.55 3ddyA1 LEU 98 H 0.07 0.63 0.06 -0.55 8.37 8.58 3ddyA1 LEU 98 HA 0.03 0.20 0.89 -0.75 4.35 4.72 3ddyA1 LEU 98 HB2 0.06 -0.09 -0.14 -0.04 1.64 1.43 3ddyA1 LEU 98 HB3 -0.01 -0.12 -0.11 -0.04 1.64 1.36 3ddyA1 LEU 98 HG 0.01 0.12 -0.46 -0.04 1.64 1.26 3ddyA1 LEU 98 HD13 -0.04 -0.04 -0.25 -0.04 0.93 0.56 3ddyA1 LEU 98 HD23 -0.01 0.06 -0.24 -0.04 0.89 0.65 3ddyA1 THR 99 H 0.05 0.16 0.12 -0.55 8.28 8.06 3ddyA1 THR 99 HA 0.17 0.21 0.70 -0.75 4.39 4.72 3ddyA1 THR 99 HB 0.08 0.04 0.08 -0.04 4.32 4.48 3ddyA1 THR 99 HG23 0.05 0.03 -0.03 -0.04 1.22 1.24 3ddyA1 GLY 100 H 0.00 0.03 -0.07 -0.55 8.43 7.85 3ddyA1 GLY 100 HA2 -0.14 0.25 0.22 -0.51 4.01 3.83 3ddyA1 GLY 100 HA3 -0.10 0.16 0.54 -0.51 4.01 4.10 3ddyA1 ASN 101 H 0.02 0.03 -0.30 -0.55 8.53 7.74 3ddyA1 ASN 101 HA 0.01 0.11 0.77 -0.75 4.76 4.90 3ddyA1 ASN 101 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 3ddyA1 ASN 101 HB3 0.02 0.10 0.02 -0.04 2.79 2.88 3ddyA1 ASN 101 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 3ddyA1 ASN 101 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 3ddyA1 ILE 102 H 0.00 0.17 0.10 -0.55 8.25 7.97 3ddyA1 ILE 102 HA -0.01 -0.01 0.44 -0.75 4.18 3.84 3ddyA1 ILE 102 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 3ddyA1 ILE 102 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 3ddyA1 ILE 102 HG13 -0.02 -0.06 -0.10 -0.04 1.21 0.99 3ddyA1 ILE 102 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3ddyA1 ILE 102 HD13 -0.04 -0.03 -0.38 -0.04 0.88 0.39 3ddyA1 LYS 103 H -0.01 0.31 0.51 -0.55 8.42 8.67 3ddyA1 LYS 103 HA 0.00 0.06 0.58 -0.75 4.32 4.21 3ddyA1 LYS 103 HB2 -0.00 -0.13 0.26 -0.04 1.87 1.96 3ddyA1 LYS 103 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 3ddyA1 LYS 103 HG2 -0.00 0.09 0.09 -0.04 1.46 1.60 3ddyA1 LYS 103 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 3ddyA1 LYS 103 HD2 0.00 -0.01 0.21 -0.04 1.69 1.85 3ddyA1 LYS 103 HD3 0.00 -0.05 0.12 -0.04 1.68 1.72 3ddyA1 LYS 103 HE2 0.00 0.07 0.14 -0.04 2.99 3.15 3ddyA1 LYS 103 HE3 0.00 -0.09 0.09 -0.04 2.99 2.95 3ddyA1 GLY 104 H -0.01 0.33 0.24 -0.55 8.43 8.44 3ddyA1 GLY 104 HA2 -0.01 0.17 0.41 -0.51 4.01 4.07 3ddyA1 GLY 104 HA3 -0.01 0.05 0.45 -0.51 4.01 3.99 3ddyA1 THR 105 H -0.01 0.17 0.17 -0.55 8.28 8.06 3ddyA1 THR 105 HA -0.04 0.26 0.95 -0.75 4.39 4.81 3ddyA1 THR 105 HB -0.02 0.01 -0.07 -0.04 4.32 4.20 3ddyA1 THR 105 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.96 3ddyA1 ALA 106 H -0.03 0.44 0.34 -0.55 8.40 8.59 3ddyA1 ALA 106 HA -0.01 0.15 0.72 -0.75 4.34 4.44 3ddyA1 ALA 106 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 3ddyA1 LEU 107 H -0.01 0.26 0.17 -0.55 8.37 8.24 3ddyA1 LEU 107 HA -0.03 0.34 0.96 -0.75 4.35 4.88 3ddyA1 LEU 107 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 3ddyA1 LEU 107 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 3ddyA1 LEU 107 HG -0.01 -0.05 -0.10 -0.04 1.64 1.43 3ddyA1 LEU 107 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3ddyA1 LEU 107 HD23 -0.02 0.08 -0.26 -0.04 0.89 0.64 3ddyA1 VAL 108 H -0.03 0.52 0.14 -0.55 8.24 8.32 3ddyA1 VAL 108 HA -0.02 0.08 0.62 -0.75 4.13 4.06 3ddyA1 VAL 108 HB -0.04 0.00 0.31 -0.04 2.12 2.35 3ddyA1 VAL 108 HG13 -0.04 -0.04 -0.23 -0.04 0.97 0.62 3ddyA1 VAL 108 HG23 -0.06 0.05 0.02 -0.04 0.95 0.91 3ddyA1 ALA 109 H -0.00 0.41 0.41 -0.55 8.40 8.66 3ddyA1 ALA 109 HA -0.01 0.07 0.55 -0.75 4.34 4.20 3ddyA1 ALA 109 HB3 0.00 -0.03 -0.07 -0.04 1.41 1.28 3ddyA1 ALA 110 H -0.00 0.52 0.18 -0.55 8.40 8.55 3ddyA1 ALA 110 HA -0.00 0.09 0.40 -0.75 4.34 4.08 3ddyA1 ALA 110 HB3 0.01 0.03 -0.07 -0.04 1.41 1.33 3ddyA1 ILE 111 H 0.01 0.27 0.09 -0.55 8.25 8.07 3ddyA1 ILE 111 HA 0.03 0.20 0.81 -0.75 4.18 4.45 3ddyA1 ILE 111 HB -0.03 0.06 -0.24 -0.04 1.89 1.64 3ddyA1 ILE 111 HG12 0.14 -0.06 -0.41 -0.04 1.49 1.13 3ddyA1 ILE 111 HG13 0.05 0.01 -0.14 -0.04 1.21 1.09 3ddyA1 ILE 111 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 3ddyA1 ILE 111 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.57 3ddyA1 GLU 112 H 0.06 0.86 0.26 -0.55 8.60 9.23 3ddyA1 GLU 112 HA 0.02 0.15 1.07 -0.75 4.29 4.78 3ddyA1 GLU 112 HB2 0.02 -0.03 0.23 -0.04 2.09 2.26 3ddyA1 GLU 112 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 3ddyA1 GLU 112 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 3ddyA1 GLU 112 HG3 0.02 -0.10 -0.22 -0.04 2.34 2.00 3ddyA1 GLU 113 H 0.02 0.14 0.11 -0.55 8.60 8.32 3ddyA1 GLU 113 HA -0.35 0.11 0.67 -0.75 4.29 3.96 3ddyA1 GLU 113 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.04 3ddyA1 GLU 113 HB3 -0.37 0.02 0.06 -0.04 1.99 1.66 3ddyA1 GLU 113 HG2 0.41 0.00 -0.05 -0.04 2.34 2.66 3ddyA1 GLU 113 HG3 0.30 -0.02 -0.07 -0.04 2.34 2.51 3ddyA1 ASN 114 H -0.47 0.37 0.17 -0.55 8.53 8.05 3ddyA1 ASN 114 HA -0.12 0.04 0.34 -0.75 4.76 4.26 3ddyA1 ASN 114 HB2 -0.07 -0.04 0.19 -0.04 2.88 2.92 3ddyA1 ASN 114 HB3 -0.10 0.18 -0.42 -0.04 2.79 2.42 3ddyA1 ASN 114 HD21 -0.05 -0.14 -0.12 -0.04 7.03 6.68 3ddyA1 ASN 114 HD22 -0.07 0.14 -0.15 -0.04 7.74 7.62 3ddyA1 ASP 115 H -0.08 0.13 0.12 -0.55 8.40 8.02 3ddyA1 ASP 115 HA -0.08 0.08 0.36 -0.75 4.63 4.25 3ddyA1 ASP 115 HB2 -0.04 -0.09 0.20 -0.04 2.71 2.73 3ddyA1 ASP 115 HB3 -0.04 0.06 0.03 -0.04 2.70 2.71 3ddyA1 ALA 116 H -0.05 0.04 -0.02 -0.55 8.40 7.82 3ddyA1 ALA 116 HA -0.02 0.02 0.37 -0.75 4.34 3.95 3ddyA1 ALA 116 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 3ddyA1 GLY 117 H -0.10 0.17 -0.20 -0.55 8.43 7.75 3ddyA1 GLY 117 HA2 -0.09 0.06 0.41 -0.51 4.01 3.88 3ddyA1 GLY 117 HA3 0.06 0.17 0.47 -0.51 4.01 4.20 3ddyA1 PHE 118 H 0.41 0.44 0.20 -0.55 8.34 8.84 3ddyA1 PHE 118 HA 0.01 0.30 0.99 -0.75 4.62 5.17 3ddyA1 PHE 118 HB2 -0.06 -0.06 0.06 -0.04 3.15 3.04 3ddyA1 PHE 118 HB3 -0.07 0.04 -0.17 -0.04 3.06 2.83 3ddyA1 PHE 118 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 3ddyA1 PHE 118 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 3ddyA1 PHE 118 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 3ddyA1 SER 119 H 0.07 0.64 0.19 -0.55 8.46 8.82 3ddyA1 SER 119 HA 0.14 0.20 0.97 -0.75 4.49 5.04 3ddyA1 SER 119 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 3ddyA1 SER 119 HB3 0.05 -0.01 0.07 -0.04 3.93 3.99 3ddyA1 VAL 120 H 0.19 0.64 0.20 -0.55 8.24 8.71 3ddyA1 VAL 120 HA 0.03 0.14 1.00 -0.75 4.13 4.54 3ddyA1 VAL 120 HB 0.16 -0.01 0.05 -0.04 2.12 2.27 3ddyA1 VAL 120 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 3ddyA1 VAL 120 HG23 -0.31 0.01 -0.15 -0.04 0.95 0.46 3ddyA1 LEU 121 H 0.02 0.67 0.19 -0.55 8.37 8.71 3ddyA1 LEU 121 HA 0.03 0.39 1.01 -0.75 4.35 5.02 3ddyA1 LEU 121 HB2 0.01 -0.12 0.04 -0.04 1.64 1.54 3ddyA1 LEU 121 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 3ddyA1 LEU 121 HG 0.03 -0.03 -0.32 -0.04 1.64 1.27 3ddyA1 LEU 121 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3ddyA1 LEU 121 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 3ddyA1 ILE 122 H 0.02 0.61 0.32 -0.55 8.25 8.65 3ddyA1 ILE 122 HA 0.00 0.02 1.17 -0.75 4.18 4.62 3ddyA1 ILE 122 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 3ddyA1 ILE 122 HG12 0.00 0.03 -0.24 -0.04 1.49 1.25 3ddyA1 ILE 122 HG13 0.04 -0.05 -0.51 -0.04 1.21 0.65 3ddyA1 ILE 122 HG23 0.00 0.04 -0.39 -0.04 0.93 0.55 3ddyA1 ILE 122 HD13 0.04 0.00 -0.22 -0.04 0.88 0.66 3ddyA1 ASP 123 H -0.00 0.47 0.24 -0.55 8.40 8.55 3ddyA1 ASP 123 HA 0.00 0.25 0.80 -0.75 4.63 4.93 3ddyA1 ASP 123 HB2 -0.00 -0.07 0.05 -0.04 2.71 2.65 3ddyA1 ASP 123 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.84 3ddyA1 ILE 124 H 0.00 0.75 0.36 -0.55 8.25 8.82 3ddyA1 ILE 124 HA -0.00 0.07 0.62 -0.75 4.18 4.12 3ddyA1 ILE 124 HB 0.00 0.02 0.11 -0.04 1.89 1.98 3ddyA1 ILE 124 HG12 0.00 0.08 -0.06 -0.04 1.49 1.47 3ddyA1 ILE 124 HG13 0.00 -0.03 -0.10 -0.04 1.21 1.05 3ddyA1 ILE 124 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 3ddyA1 ILE 124 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 3ddyA1 PRO 125 HA -0.00 0.07 0.59 -0.51 4.44 4.59 3ddyA1 PRO 125 HB2 -0.00 -0.13 0.09 -0.04 2.28 2.20 3ddyA1 PRO 125 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 3ddyA1 PRO 125 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.05 3ddyA1 PRO 125 HG3 -0.01 0.14 0.16 -0.04 2.03 2.29 3ddyA1 PRO 125 HD2 -0.01 0.06 0.31 -0.04 3.68 4.01 3ddyA1 PRO 125 HD3 -0.01 0.29 0.33 -0.04 3.65 4.23 3ddyA1 LYS 126 H -0.00 0.16 0.17 -0.55 8.42 8.19 3ddyA1 LYS 126 HA -0.00 0.19 0.18 -0.75 4.32 3.94 3ddyA1 LYS 126 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.87 3ddyA1 LYS 126 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 3ddyA1 LYS 126 HG2 0.00 0.05 0.06 -0.04 1.46 1.52 3ddyA1 LYS 126 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.51 3ddyA1 LYS 126 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 3ddyA1 LYS 126 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 3ddyA1 LYS 126 HE2 0.00 0.03 0.04 -0.04 2.99 3.01 3ddyA1 LYS 126 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 3ddyA1 GLY 127 H -0.00 -0.02 -0.55 -0.55 8.43 7.31 3ddyA1 GLY 127 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 3ddyA1 GLY 127 HA3 -0.00 0.01 0.21 -0.51 4.01 3.72 3ddyA1 LEU 128 H -0.00 0.50 -0.35 -0.55 8.37 7.97 3ddyA1 LEU 128 HA -0.00 0.15 0.65 -0.75 4.35 4.40 3ddyA1 LEU 128 HB2 -0.00 0.11 0.01 -0.04 1.64 1.72 3ddyA1 LEU 128 HB3 -0.00 -0.07 -0.12 -0.04 1.64 1.40 3ddyA1 LEU 128 HG -0.00 -0.06 -0.06 -0.04 1.64 1.47 3ddyA1 LEU 128 HD13 -0.01 0.02 -0.22 -0.04 0.93 0.68 3ddyA1 LEU 128 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.58 3ddyA1 ALA 129 H -0.00 0.34 -0.08 -0.55 8.40 8.11 3ddyA1 ALA 129 HA 0.00 0.04 0.36 -0.75 4.34 3.98 3ddyA1 ALA 129 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30 3ddyA1 GLU 130 H 0.00 0.13 0.13 -0.55 8.60 8.32 3ddyA1 GLU 130 HA 0.00 0.22 0.88 -0.75 4.29 4.64 3ddyA1 GLU 130 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 3ddyA1 GLU 130 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 3ddyA1 GLU 130 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 3ddyA1 GLU 130 HG3 0.00 -0.01 0.11 -0.04 2.34 2.40 3ddyA1 ASN 131 H 0.00 0.03 -0.00 -0.55 8.53 8.01 3ddyA1 ASN 131 HA 0.00 0.21 0.59 -0.75 4.76 4.80 3ddyA1 ASN 131 HB2 0.00 0.01 0.15 -0.04 2.88 3.00 3ddyA1 ASN 131 HB3 0.00 0.03 0.15 -0.04 2.79 2.94 3ddyA1 ASN 131 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 3ddyA1 ASN 131 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 3ddyA1 LEU 132 H 0.00 0.28 -0.37 -0.55 8.37 7.73 3ddyA1 LEU 132 HA -0.00 0.16 0.67 -0.75 4.35 4.42 3ddyA1 LEU 132 HB2 0.00 0.03 -0.09 -0.04 1.64 1.54 3ddyA1 LEU 132 HB3 -0.00 0.02 -0.18 -0.04 1.64 1.43 3ddyA1 LEU 132 HG -0.00 -0.07 -0.30 -0.04 1.64 1.23 3ddyA1 LEU 132 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 3ddyA1 LEU 132 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 3ddyA1 THR 133 H -0.00 0.23 0.16 -0.55 8.28 8.12 3ddyA1 THR 133 HA -0.00 0.13 0.87 -0.75 4.39 4.64 3ddyA1 THR 133 HB -0.00 0.01 -0.10 -0.04 4.32 4.19 3ddyA1 THR 133 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 3ddyA1 VAL 134 H -0.00 0.09 0.10 -0.55 8.24 7.87 3ddyA1 VAL 134 HA -0.00 0.09 0.42 -0.75 4.13 3.89 3ddyA1 VAL 134 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 3ddyA1 VAL 134 HG13 -0.00 0.08 -0.07 -0.04 0.97 0.94 3ddyA1 VAL 134 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 3ddyA1 LYS 135 H -0.00 0.70 0.27 -0.55 8.42 8.83 3ddyA1 LYS 135 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 3ddyA1 LYS 135 HB2 -0.00 0.37 0.21 -0.04 1.87 2.41 3ddyA1 LYS 135 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.83 3ddyA1 LYS 135 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 3ddyA1 LYS 135 HG3 -0.00 -0.07 -0.35 -0.04 1.46 0.99 3ddyA1 LYS 135 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 3ddyA1 LYS 135 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 3ddyA1 LYS 135 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3ddyA1 LYS 135 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3ddyA1 ASP 136 H -0.01 0.25 -0.32 -0.55 8.40 7.77 3ddyA1 ASP 136 HA -0.01 0.10 0.65 -0.75 4.63 4.62 3ddyA1 ASP 136 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 3ddyA1 ASP 136 HB3 -0.01 0.08 0.09 -0.04 2.70 2.83 3ddyA1 ASP 137 H -0.01 0.13 0.17 -0.55 8.40 8.15 3ddyA1 ASP 137 HA -0.02 0.24 0.75 -0.75 4.63 4.84 3ddyA1 ASP 137 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.66 3ddyA1 ASP 137 HB3 -0.02 0.01 -0.08 -0.04 2.70 2.57 3ddyA1 ILE 138 H -0.03 0.55 0.33 -0.55 8.25 8.55 3ddyA1 ILE 138 HA -0.01 0.10 0.74 -0.75 4.18 4.25 3ddyA1 ILE 138 HB -0.01 0.04 -0.31 -0.04 1.89 1.58 3ddyA1 ILE 138 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 3ddyA1 ILE 138 HG13 -0.01 0.07 0.13 -0.04 1.21 1.36 3ddyA1 ILE 138 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.72 3ddyA1 ILE 138 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 3ddyA1 GLY 139 H -0.02 0.58 0.26 -0.55 8.43 8.70 3ddyA1 GLY 139 HA2 -0.03 0.29 0.70 -0.51 4.01 4.46 3ddyA1 GLY 139 HA3 -0.03 -0.06 0.21 -0.51 4.01 3.63 3ddyA1 ILE 140 H -0.02 0.64 0.15 -0.55 8.25 8.47 3ddyA1 ILE 140 HA -0.01 0.39 0.93 -0.75 4.18 4.73 3ddyA1 ILE 140 HB 0.05 0.06 0.08 -0.04 1.89 2.05 3ddyA1 ILE 140 HG12 0.06 -0.02 -0.18 -0.04 1.49 1.31 3ddyA1 ILE 140 HG13 0.01 0.03 -0.14 -0.04 1.21 1.08 3ddyA1 ILE 140 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 3ddyA1 ILE 140 HD13 0.00 0.05 -0.63 -0.04 0.88 0.25 3ddyA1 ASP 141 H -0.05 0.70 0.18 -0.55 8.40 8.68 3ddyA1 ASP 141 HA -0.08 0.24 0.34 -0.75 4.63 4.37 3ddyA1 ASP 141 HB2 -0.02 0.20 -0.20 -0.04 2.71 2.65 3ddyA1 ASP 141 HB3 -0.06 -0.11 0.25 -0.04 2.70 2.74 3ddyA1 GLY 142 H -0.05 0.14 -0.59 -0.55 8.43 7.38 3ddyA1 GLY 142 HA2 -0.08 -0.01 0.05 -0.51 4.01 3.46 3ddyA1 GLY 142 HA3 -0.07 0.06 0.47 -0.51 4.01 3.96 3ddyA1 ILE 143 H -0.03 0.44 -0.44 -0.55 8.25 7.67 3ddyA1 ILE 143 HA -0.04 0.27 0.82 -0.75 4.18 4.48 3ddyA1 ILE 143 HB -0.03 0.04 0.11 -0.04 1.89 1.97 3ddyA1 ILE 143 HG12 -0.01 -0.03 -0.12 -0.04 1.49 1.29 3ddyA1 ILE 143 HG13 -0.00 -0.02 -0.21 -0.04 1.21 0.93 3ddyA1 ILE 143 HG23 -0.11 0.02 -0.14 -0.04 0.93 0.66 3ddyA1 ILE 143 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 3ddyA1 SER 144 H -0.04 0.70 0.30 -0.55 8.46 8.88 3ddyA1 SER 144 HA -0.04 0.10 0.56 -0.75 4.49 4.35 3ddyA1 SER 144 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.77 3ddyA1 SER 144 HB3 -0.03 0.12 0.21 -0.04 3.93 4.19 3ddyA1 LEU 145 H -0.06 0.66 0.40 -0.55 8.37 8.83 3ddyA1 LEU 145 HA -0.09 0.19 0.86 -0.75 4.35 4.56 3ddyA1 LEU 145 HB2 -0.15 -0.02 0.01 -0.04 1.64 1.44 3ddyA1 LEU 145 HB3 -0.17 0.04 0.07 -0.04 1.64 1.54 3ddyA1 LEU 145 HG -0.25 -0.03 -0.49 -0.04 1.64 0.82 3ddyA1 LEU 145 HD13 -0.88 -0.03 -0.14 -0.04 0.93 -0.16 3ddyA1 LEU 145 HD23 -0.20 0.04 0.10 -0.04 0.89 0.78 3ddyA1 PRO 146 HA -0.03 0.31 0.57 -0.51 4.44 4.78 3ddyA1 PRO 146 HB2 -0.02 -0.04 -0.08 -0.04 2.28 2.09 3ddyA1 PRO 146 HB3 -0.02 0.11 -0.08 -0.04 2.02 1.99 3ddyA1 PRO 146 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 3ddyA1 PRO 146 HG3 -0.03 0.07 -0.02 -0.04 2.03 2.01 3ddyA1 PRO 146 HD2 -0.06 0.03 0.27 -0.04 3.68 3.88 3ddyA1 PRO 146 HD3 -0.07 0.17 0.27 -0.04 3.65 3.98 3ddyA1 ILE 147 H -0.01 0.79 0.24 -0.55 8.25 8.71 3ddyA1 ILE 147 HA -0.01 0.13 0.63 -0.75 4.18 4.19 3ddyA1 ILE 147 HB -0.00 -0.09 0.21 -0.04 1.89 1.97 3ddyA1 ILE 147 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.31 3ddyA1 ILE 147 HG13 -0.01 0.18 -0.07 -0.04 1.21 1.26 3ddyA1 ILE 147 HG23 0.00 -0.05 -0.14 -0.04 0.93 0.69 3ddyA1 ILE 147 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 3ddyA1 THR 148 H -0.00 0.50 0.45 -0.55 8.28 8.68 3ddyA1 THR 148 HA -0.00 0.03 0.43 -0.75 4.39 4.09 3ddyA1 THR 148 HB 0.01 0.08 0.03 -0.04 4.32 4.40 3ddyA1 THR 148 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 3ddyA1 ASP 149 H 0.01 0.30 0.06 -0.55 8.40 8.22 3ddyA1 ASP 149 HA 0.00 0.12 0.56 -0.75 4.63 4.56 3ddyA1 ASP 149 HB2 0.01 0.13 -0.24 -0.04 2.71 2.57 3ddyA1 ASP 149 HB3 0.01 -0.08 -0.12 -0.04 2.70 2.47 3ddyA1 MET 150 H 0.00 0.26 0.16 -0.55 8.47 8.35 3ddyA1 MET 150 HA 0.01 0.29 0.73 -0.75 4.52 4.79 3ddyA1 MET 150 HB2 0.00 0.01 -0.19 -0.04 2.15 1.93 3ddyA1 MET 150 HB3 0.00 -0.09 -0.05 -0.04 2.03 1.84 3ddyA1 MET 150 HG2 0.00 -0.04 -0.29 -0.04 2.63 2.27 3ddyA1 MET 150 HG3 0.00 0.09 -0.09 -0.04 2.56 2.53 3ddyA1 MET 150 HE3 0.00 -0.05 -0.00 -0.04 2.10 2.00 3ddyA1 SER 151 H 0.00 0.62 0.13 -0.55 8.46 8.67 3ddyA1 SER 151 HA 0.00 0.13 0.81 -0.75 4.49 4.68 3ddyA1 SER 151 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 3ddyA1 SER 151 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 3ddyA1 ASP 152 H 0.00 0.12 0.08 -0.55 8.40 8.05 3ddyA1 ASP 152 HA 0.00 0.07 0.39 -0.75 4.63 4.34 3ddyA1 ASP 152 HB2 0.00 0.21 0.08 -0.04 2.71 2.97 3ddyA1 ASP 152 HB3 0.00 -0.10 0.31 -0.04 2.70 2.87 3ddyA1 SER 153 H 0.00 0.11 0.18 -0.55 8.46 8.20 3ddyA1 SER 153 HA 0.00 0.16 0.05 -0.75 4.49 3.94 3ddyA1 SER 153 HB2 0.00 0.34 0.14 -0.04 3.95 4.39 3ddyA1 SER 153 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 3ddyA1 ILE 154 H 0.00 0.39 -0.28 -0.55 8.25 7.81 3ddyA1 ILE 154 HA 0.01 0.31 1.05 -0.75 4.18 4.80 3ddyA1 ILE 154 HB 0.01 -0.01 -0.04 -0.04 1.89 1.81 3ddyA1 ILE 154 HG12 0.00 0.40 0.18 -0.04 1.49 2.03 3ddyA1 ILE 154 HG13 0.01 -0.11 0.02 -0.04 1.21 1.09 3ddyA1 ILE 154 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3ddyA1 ILE 154 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 3ddyA1 ILE 155 H 0.01 0.61 0.36 -0.55 8.25 8.68 3ddyA1 ILE 155 HA 0.01 0.27 1.14 -0.75 4.18 4.85 3ddyA1 ILE 155 HB 0.01 0.01 0.03 -0.04 1.89 1.89 3ddyA1 ILE 155 HG12 0.01 0.15 0.10 -0.04 1.49 1.72 3ddyA1 ILE 155 HG13 0.02 -0.13 -0.07 -0.04 1.21 0.99 3ddyA1 ILE 155 HG23 0.00 0.01 -0.15 -0.04 0.93 0.76 3ddyA1 ILE 155 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 3ddyA1 THR 156 H 0.02 0.68 0.30 -0.55 8.28 8.73 3ddyA1 THR 156 HA 0.04 0.34 1.23 -0.75 4.39 5.24 3ddyA1 THR 156 HB 0.02 -0.13 0.07 -0.04 4.32 4.23 3ddyA1 THR 156 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 3ddyA1 LEU 157 H 0.09 0.68 0.30 -0.55 8.37 8.90 3ddyA1 LEU 157 HA 0.01 0.20 1.00 -0.75 4.35 4.80 3ddyA1 LEU 157 HB2 0.17 -0.04 -0.02 -0.04 1.64 1.72 3ddyA1 LEU 157 HB3 -0.09 0.06 0.00 -0.04 1.64 1.57 3ddyA1 LEU 157 HG 0.04 -0.12 -0.47 -0.04 1.64 1.05 3ddyA1 LEU 157 HD13 0.06 0.00 -0.18 -0.04 0.93 0.77 3ddyA1 LEU 157 HD23 -0.02 0.03 -0.26 -0.04 0.89 0.59 3ddyA1 ASN 158 H -0.02 0.25 0.18 -0.55 8.53 8.39 3ddyA1 ASN 158 HA 0.17 0.25 1.06 -0.75 4.76 5.48 3ddyA1 ASN 158 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 3ddyA1 ASN 158 HB3 0.05 -0.00 -0.10 -0.04 2.79 2.70 3ddyA1 ASN 158 HD21 0.04 -0.01 -0.15 -0.04 7.03 6.87 3ddyA1 ASN 158 HD22 0.08 0.08 -0.05 -0.04 7.74 7.81 3ddyA1 TYR 159 H 0.37 0.78 0.27 -0.55 8.29 9.16 3ddyA1 TYR 159 HA 0.04 0.18 0.95 -0.75 4.56 4.97 3ddyA1 TYR 159 HB2 0.16 -0.03 0.18 -0.04 3.06 3.32 3ddyA1 TYR 159 HB3 0.07 0.02 -0.05 -0.04 2.98 2.97 3ddyA1 TYR 159 HD2 0.00 0.02 -0.14 -0.04 7.15 6.99 3ddyA1 TYR 159 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 3ddyA1 SER 160 H 0.06 0.20 0.13 -0.55 8.46 8.31 3ddyA1 SER 160 HA 0.08 0.13 0.54 -0.75 4.49 4.49 3ddyA1 SER 160 HB2 0.04 0.00 0.12 -0.04 3.95 4.08 3ddyA1 SER 160 HB3 0.03 0.09 0.13 -0.04 3.93 4.14 3ddyA1 ARG 161 H 0.08 0.55 0.45 -0.55 8.46 9.00 3ddyA1 ARG 161 HA 0.27 0.02 0.45 -0.75 4.34 4.33 3ddyA1 ARG 161 HB2 0.02 0.07 0.13 -0.04 1.90 2.09 3ddyA1 ARG 161 HB3 0.03 0.25 0.31 -0.04 1.80 2.35 3ddyA1 ARG 161 HG2 0.02 0.02 -0.02 -0.04 1.67 1.66 3ddyA1 ARG 161 HG3 0.06 -0.05 -0.61 -0.04 1.67 1.03 3ddyA1 ARG 161 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.14 3ddyA1 ARG 161 HD3 0.11 -0.04 0.05 -0.04 3.22 3.30 3ddyA1 ASP 162 H 0.06 0.10 -0.27 -0.55 8.40 7.73 3ddyA1 ASP 162 HA 0.05 0.10 0.41 -0.75 4.63 4.43 3ddyA1 ASP 162 HB2 0.03 0.04 0.06 -0.04 2.71 2.79 3ddyA1 ASP 162 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 3ddyA1 LEU 163 H 0.09 0.59 -0.41 -0.55 8.37 8.09 3ddyA1 LEU 163 HA 0.03 0.06 0.37 -0.75 4.35 4.06 3ddyA1 LEU 163 HB2 0.12 0.13 0.00 -0.04 1.64 1.85 3ddyA1 LEU 163 HB3 0.07 -0.12 0.00 -0.04 1.64 1.56 3ddyA1 LEU 163 HG 0.07 0.04 0.10 -0.04 1.64 1.81 3ddyA1 LEU 163 HD13 0.11 -0.02 0.03 -0.04 0.93 1.01 3ddyA1 LEU 163 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 3ddyA1 LEU 164 H 0.07 0.53 -0.31 -0.55 8.37 8.11 3ddyA1 LEU 164 HA -0.01 -0.04 0.32 -0.75 4.35 3.86 3ddyA1 LEU 164 HB2 0.07 0.18 0.09 -0.04 1.64 1.94 3ddyA1 LEU 164 HB3 0.04 -0.00 0.03 -0.04 1.64 1.67 3ddyA1 LEU 164 HG 0.12 -0.04 0.02 -0.04 1.64 1.69 3ddyA1 LEU 164 HD13 0.24 0.01 0.02 -0.04 0.93 1.16 3ddyA1 LEU 164 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3ddyA1 ALA 165 H 0.03 0.40 -0.53 -0.55 8.40 7.74 3ddyA1 ALA 165 HA 0.01 0.14 0.68 -0.75 4.34 4.41 3ddyA1 ALA 165 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3ddyA1 SER 166 H 0.01 0.28 -0.06 -0.55 8.46 8.14 3ddyA1 SER 166 HA -0.01 0.20 0.98 -0.75 4.49 4.91 3ddyA1 SER 166 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 3ddyA1 SER 166 HB3 -0.00 0.05 -0.13 -0.04 3.93 3.81 3ddyA1 THR 167 H -0.01 0.40 0.09 -0.55 8.28 8.22 3ddyA1 THR 167 HA -0.02 0.25 0.96 -0.75 4.39 4.82 3ddyA1 THR 167 HB -0.01 -0.15 0.12 -0.04 4.32 4.24 3ddyA1 THR 167 HG23 0.00 0.02 -0.17 -0.04 1.22 1.04 3ddyA1 ASN 168 H -0.03 0.14 0.05 -0.55 8.53 8.14 3ddyA1 ASN 168 HA -0.05 0.21 0.49 -0.75 4.76 4.65 3ddyA1 ASN 168 HB2 -0.05 0.14 0.01 -0.04 2.88 2.94 3ddyA1 ASN 168 HB3 -0.04 -0.07 -0.23 -0.04 2.79 2.41 3ddyA1 ASN 168 HD21 -0.07 -0.00 -0.01 -0.04 7.03 6.91 3ddyA1 ASN 168 HD22 -0.07 0.10 0.04 -0.04 7.74 7.76 3ddyA1 ILE 169 H -0.06 0.07 -0.31 -0.55 8.25 7.40 3ddyA1 ILE 169 HA -0.18 0.05 0.20 -0.75 4.18 3.50 3ddyA1 ILE 169 HB -0.40 0.03 -0.01 -0.04 1.89 1.47 3ddyA1 ILE 169 HG12 -0.07 0.01 -0.30 -0.04 1.49 1.09 3ddyA1 ILE 169 HG13 -0.24 0.09 -0.38 -0.04 1.21 0.65 3ddyA1 ILE 169 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.92 3ddyA1 ILE 169 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.57 3ddyA1 ALA 170 H -0.12 0.17 -0.55 -0.55 8.40 7.35 3ddyA1 ALA 170 HA -0.23 0.05 0.38 -0.75 4.34 3.79 3ddyA1 ALA 170 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3ddyA1 SER 171 H -0.12 0.44 -0.37 -0.55 8.46 7.87 3ddyA1 SER 171 HA -0.08 0.17 0.72 -0.75 4.49 4.55 3ddyA1 SER 171 HB2 -0.06 -0.04 0.11 -0.04 3.95 3.92 3ddyA1 SER 171 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.84 3ddyA1 LEU 172 H -0.20 0.47 -0.20 -0.55 8.37 7.89 3ddyA1 LEU 172 HA -0.12 0.00 0.46 -0.75 4.35 3.94 3ddyA1 LEU 172 HB2 -0.32 0.07 0.09 -0.04 1.64 1.44 3ddyA1 LEU 172 HB3 -0.21 -0.03 -0.04 -0.04 1.64 1.32 3ddyA1 LEU 172 HG -0.27 -0.03 0.06 -0.04 1.64 1.36 3ddyA1 LEU 172 HD13 -0.43 -0.02 -0.07 -0.04 0.93 0.38 3ddyA1 LEU 172 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.56 3ddyA1 ALA 173 H -0.08 0.23 0.25 -0.55 8.40 8.26 3ddyA1 ALA 173 HA -0.05 0.09 0.50 -0.75 4.34 4.13 3ddyA1 ALA 173 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 3ddyA1 LYS 174 H -0.02 0.12 0.10 -0.55 8.42 8.07 3ddyA1 LYS 174 HA -0.02 0.09 0.30 -0.75 4.32 3.93 3ddyA1 LYS 174 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 3ddyA1 LYS 174 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 3ddyA1 LYS 174 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.37 3ddyA1 LYS 174 HG3 -0.01 0.18 -0.04 -0.04 1.46 1.55 3ddyA1 LYS 174 HD2 -0.00 0.04 0.06 -0.04 1.69 1.74 3ddyA1 LYS 174 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.63 3ddyA1 LYS 174 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3ddyA1 LYS 174 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3ddyA1 ASP 175 H -0.02 0.80 0.33 -0.55 8.40 8.96 3ddyA1 ASP 175 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 3ddyA1 ASP 175 HB2 -0.02 0.20 0.13 -0.04 2.71 2.98 3ddyA1 ASP 175 HB3 -0.02 -0.06 0.14 -0.04 2.70 2.73 3ddyA1 VAL 176 H -0.04 0.38 -0.30 -0.55 8.24 7.73 3ddyA1 VAL 176 HA -0.04 0.07 0.53 -0.75 4.13 3.94 3ddyA1 VAL 176 HB -0.06 -0.10 0.15 -0.04 2.12 2.07 3ddyA1 VAL 176 HG13 -0.06 0.05 -0.10 -0.04 0.97 0.81 3ddyA1 VAL 176 HG23 -0.05 0.11 -0.00 -0.04 0.95 0.96 3ddyA1 LYS 177 H -0.04 0.12 0.20 -0.55 8.42 8.14 3ddyA1 LYS 177 HA -0.04 0.24 0.69 -0.75 4.32 4.46 3ddyA1 LYS 177 HB2 -0.04 0.04 0.08 -0.04 1.87 1.92 3ddyA1 LYS 177 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.70 3ddyA1 LYS 177 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.26 3ddyA1 LYS 177 HG3 -0.03 0.01 -0.10 -0.04 1.46 1.30 3ddyA1 LYS 177 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 3ddyA1 LYS 177 HD3 -0.03 -0.00 -0.14 -0.04 1.68 1.47 3ddyA1 LYS 177 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 3ddyA1 LYS 177 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 3ddyA1 VAL 178 H -0.05 0.60 0.38 -0.55 8.24 8.62 3ddyA1 VAL 178 HA -0.09 0.15 0.85 -0.75 4.13 4.29 3ddyA1 VAL 178 HB -0.04 -0.09 -0.02 -0.04 2.12 1.93 3ddyA1 VAL 178 HG13 -0.05 0.03 -0.32 -0.04 0.97 0.59 3ddyA1 VAL 178 HG23 -0.02 0.04 -0.24 -0.04 0.95 0.69 3ddyA1 ASN 179 H -0.10 0.09 0.18 -0.55 8.53 8.16 3ddyA1 ASN 179 HA -0.07 0.23 0.73 -0.75 4.76 4.89 3ddyA1 ASN 179 HB2 -0.11 -0.05 0.26 -0.04 2.88 2.94 3ddyA1 ASN 179 HB3 -0.08 0.06 0.01 -0.04 2.79 2.74 3ddyA1 ASN 179 HD21 -0.60 -0.15 0.03 -0.04 7.03 6.27 3ddyA1 ASN 179 HD22 -0.23 0.31 0.12 -0.04 7.74 7.90 3ddyA1 VAL 180 H -0.03 0.76 0.40 -0.55 8.24 8.82 3ddyA1 VAL 180 HA -0.02 0.39 1.18 -0.75 4.13 4.92 3ddyA1 VAL 180 HB -0.02 0.01 -0.02 -0.04 2.12 2.06 3ddyA1 VAL 180 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.64 3ddyA1 VAL 180 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.67 3ddyA1 GLU 181 H -0.02 0.65 0.28 -0.55 8.60 8.96 3ddyA1 GLU 181 HA -0.01 0.07 1.06 -0.75 4.29 4.65 3ddyA1 GLU 181 HB2 -0.02 -0.02 -0.13 -0.04 2.09 1.88 3ddyA1 GLU 181 HB3 -0.02 -0.10 0.09 -0.04 1.99 1.93 3ddyA1 GLU 181 HG2 -0.00 0.14 -0.32 -0.04 2.34 2.12 3ddyA1 GLU 181 HG3 -0.00 0.23 0.06 -0.04 2.34 2.58 3ddyA1 ILE 182 H -0.00 0.18 0.15 -0.55 8.25 8.03 3ddyA1 ILE 182 HA -0.00 0.07 0.73 -0.75 4.18 4.23 3ddyA1 ILE 182 HB -0.00 0.00 0.14 -0.04 1.89 1.99 3ddyA1 ILE 182 HG12 -0.00 0.13 -0.15 -0.04 1.49 1.43 3ddyA1 ILE 182 HG13 -0.00 -0.00 -0.10 -0.04 1.21 1.07 3ddyA1 ILE 182 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.74 3ddyA1 ILE 182 HD13 -0.01 -0.05 -0.28 -0.04 0.88 0.50 3ddyA1 LEU 183 H -0.00 0.22 0.25 -0.55 8.37 8.30 3ddyA1 LEU 183 HA 0.00 0.13 0.93 -0.75 4.35 4.67 3ddyA1 LEU 183 HB2 -0.00 0.08 0.00 -0.04 1.64 1.68 3ddyA1 LEU 183 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 3ddyA1 LEU 183 HG -0.01 -0.06 -0.09 -0.04 1.64 1.44 3ddyA1 LEU 183 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 3ddyA1 LEU 183 HD23 0.00 0.03 -0.27 -0.04 0.89 0.61 3ddyA1 ASN 184 H 0.01 0.08 0.07 -0.55 8.53 8.14 3ddyA1 ASN 184 HA 0.00 0.04 0.20 -0.75 4.76 4.25 3ddyA1 ASN 184 HB2 -0.00 0.16 -0.15 -0.04 2.88 2.85 3ddyA1 ASN 184 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 3ddyA1 ASN 184 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 3ddyA1 ASN 184 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67