============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 19 0.900 16.991 8.839 5.044 -99.200 -91.000 PHE 21 1.000 9.354 3.756 -2.807 -99.200 -91.000 PHE 23 1.000 3.869 2.729 0.178 -99.200 -91.000 HIS 66 0.900 5.609 -6.783 2.644 -99.200 -91.000 TYR 78 0.840 8.835 6.914 -11.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA13 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2dlsA13 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.63 2dlsA13 SER 2 H 0.00 0.17 0.11 -0.55 8.46 8.19 2dlsA13 SER 2 HA 0.00 0.16 0.84 -0.75 4.49 4.74 2dlsA13 SER 2 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2dlsA13 SER 2 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2dlsA13 SER 3 H 0.00 0.23 0.13 -0.55 8.46 8.28 2dlsA13 SER 3 HA 0.00 0.15 0.76 -0.75 4.49 4.65 2dlsA13 SER 3 HB2 0.00 0.04 -0.05 -0.04 3.95 3.90 2dlsA13 SER 3 HB3 0.00 -0.09 0.09 -0.04 3.93 3.90 2dlsA13 GLY 4 H 0.00 0.12 0.07 -0.55 8.43 8.08 2dlsA13 GLY 4 HA2 0.00 -0.00 0.27 -0.51 4.01 3.76 2dlsA13 GLY 4 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 2dlsA13 SER 5 H 0.00 -0.02 -0.08 -0.55 8.46 7.81 2dlsA13 SER 5 HA -0.00 0.28 0.88 -0.75 4.49 4.90 2dlsA13 SER 5 HB2 0.00 -0.09 0.01 -0.04 3.95 3.82 2dlsA13 SER 5 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 2dlsA13 SER 6 H -0.00 0.02 0.07 -0.55 8.46 8.00 2dlsA13 SER 6 HA -0.00 0.10 0.47 -0.75 4.49 4.31 2dlsA13 SER 6 HB2 -0.00 -0.04 0.21 -0.04 3.95 4.08 2dlsA13 SER 6 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2dlsA13 GLY 7 H -0.00 0.47 0.38 -0.55 8.43 8.73 2dlsA13 GLY 7 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2dlsA13 GLY 7 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 2dlsA13 VAL 8 H -0.00 0.21 0.13 -0.55 8.24 8.03 2dlsA13 VAL 8 HA -0.00 0.20 1.01 -0.75 4.13 4.58 2dlsA13 VAL 8 HB -0.01 0.00 0.16 -0.04 2.12 2.23 2dlsA13 VAL 8 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2dlsA13 VAL 8 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 2dlsA13 GLN 9 H -0.01 0.21 0.17 -0.55 8.47 8.30 2dlsA13 GLN 9 HA -0.01 0.19 1.10 -0.75 4.36 4.89 2dlsA13 GLN 9 HB2 -0.01 0.11 -0.06 -0.04 2.15 2.15 2dlsA13 GLN 9 HB3 -0.01 -0.07 -0.14 -0.04 2.02 1.77 2dlsA13 GLN 9 HG2 -0.01 -0.04 0.09 -0.04 2.40 2.41 2dlsA13 GLN 9 HG3 -0.01 -0.03 -0.19 -0.04 2.39 2.12 2dlsA13 GLN 9 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 2dlsA13 GLN 9 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 2dlsA13 ARG 10 H -0.02 0.43 0.26 -0.55 8.46 8.58 2dlsA13 ARG 10 HA -0.01 0.17 0.97 -0.75 4.34 4.72 2dlsA13 ARG 10 HB2 -0.02 0.02 -0.08 -0.04 1.90 1.78 2dlsA13 ARG 10 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 2dlsA13 ARG 10 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 2dlsA13 ARG 10 HG3 -0.02 0.08 -0.22 -0.04 1.67 1.47 2dlsA13 ARG 10 HD2 -0.02 -0.14 0.18 -0.04 3.22 3.21 2dlsA13 ARG 10 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2dlsA13 CYS 11 H -0.02 0.16 0.14 -0.55 8.50 8.24 2dlsA13 CYS 11 HA -0.02 0.18 0.80 -0.75 4.58 4.79 2dlsA13 CYS 11 HB2 -0.02 -0.01 0.19 -0.04 2.97 3.09 2dlsA13 CYS 11 HB3 -0.02 0.01 -0.01 -0.04 2.97 2.91 2dlsA13 VAL 12 H -0.04 0.56 0.39 -0.55 8.24 8.61 2dlsA13 VAL 12 HA -0.05 0.21 0.95 -0.75 4.13 4.49 2dlsA13 VAL 12 HB -0.06 0.05 -0.08 -0.04 2.12 1.99 2dlsA13 VAL 12 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.84 2dlsA13 VAL 12 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 2dlsA13 ILE 13 H -0.06 0.28 0.19 -0.55 8.25 8.10 2dlsA13 ILE 13 HA -0.04 0.35 0.96 -0.75 4.18 4.71 2dlsA13 ILE 13 HB -0.12 0.01 0.01 -0.04 1.89 1.75 2dlsA13 ILE 13 HG12 0.01 -0.04 -0.16 -0.04 1.49 1.26 2dlsA13 ILE 13 HG13 -0.04 -0.05 -0.80 -0.04 1.21 0.27 2dlsA13 ILE 13 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 2dlsA13 ILE 13 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.65 2dlsA13 ILE 14 H -0.00 0.39 0.28 -0.55 8.25 8.37 2dlsA13 ILE 14 HA 0.03 0.22 0.97 -0.75 4.18 4.64 2dlsA13 ILE 14 HB -0.09 0.02 0.08 -0.04 1.89 1.86 2dlsA13 ILE 14 HG12 -0.09 0.04 -0.15 -0.04 1.49 1.25 2dlsA13 ILE 14 HG13 -0.13 -0.03 -0.53 -0.04 1.21 0.48 2dlsA13 ILE 14 HG23 0.19 -0.04 -0.11 -0.04 0.93 0.93 2dlsA13 ILE 14 HD13 -0.47 -0.02 -0.06 -0.04 0.88 0.29 2dlsA13 GLN 15 H 0.13 0.22 0.13 -0.55 8.47 8.40 2dlsA13 GLN 15 HA 0.38 0.25 0.92 -0.75 4.36 5.16 2dlsA13 GLN 15 HB2 0.24 0.04 -0.05 -0.04 2.15 2.35 2dlsA13 GLN 15 HB3 0.18 -0.05 -0.15 -0.04 2.02 1.96 2dlsA13 GLN 15 HG2 0.06 -0.08 0.05 -0.04 2.40 2.38 2dlsA13 GLN 15 HG3 0.08 0.21 -0.20 -0.04 2.39 2.43 2dlsA13 GLN 15 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2dlsA13 GLN 15 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2dlsA13 LYS 16 H 0.07 0.35 0.10 -0.55 8.42 8.39 2dlsA13 LYS 16 HA -0.08 0.10 0.34 -0.75 4.32 3.93 2dlsA13 LYS 16 HB2 -0.13 -0.14 0.03 -0.04 1.87 1.59 2dlsA13 LYS 16 HB3 -0.26 0.10 0.15 -0.04 1.79 1.73 2dlsA13 LYS 16 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 2dlsA13 LYS 16 HG3 -0.04 0.05 -0.16 -0.04 1.46 1.27 2dlsA13 LYS 16 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 2dlsA13 LYS 16 HD3 -0.10 0.09 0.08 -0.04 1.68 1.72 2dlsA13 LYS 16 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 2dlsA13 LYS 16 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2dlsA13 ASP 17 H 0.00 0.05 0.27 -0.55 8.40 8.18 2dlsA13 ASP 17 HA 0.01 0.29 0.99 -0.75 4.63 5.16 2dlsA13 ASP 17 HB2 0.02 0.06 0.03 -0.04 2.71 2.78 2dlsA13 ASP 17 HB3 0.04 0.10 0.06 -0.04 2.70 2.86 2dlsA13 GLN 18 H 0.01 -0.06 0.20 -0.55 8.47 8.08 2dlsA13 GLN 18 HA -0.08 0.31 0.99 -0.75 4.36 4.82 2dlsA13 GLN 18 HB2 0.08 -0.12 0.15 -0.04 2.15 2.23 2dlsA13 GLN 18 HB3 0.07 0.07 0.01 -0.04 2.02 2.13 2dlsA13 GLN 18 HG2 0.02 -0.06 -0.21 -0.04 2.40 2.11 2dlsA13 GLN 18 HG3 0.05 0.04 -0.00 -0.04 2.39 2.43 2dlsA13 GLN 18 HE21 0.05 -0.02 0.00 -0.04 6.97 6.96 2dlsA13 GLN 18 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2dlsA13 HIS 19 H 0.08 0.02 0.07 -0.55 8.41 8.04 2dlsA13 HIS 19 HA -0.03 0.28 0.84 -0.75 4.63 4.96 2dlsA13 HIS 19 HB2 -0.00 -0.04 0.05 -0.04 3.26 3.23 2dlsA13 HIS 19 HB3 -0.02 0.05 0.19 -0.04 3.20 3.38 2dlsA13 HIS 19 HD2 0.00 -0.07 -0.15 -0.04 6.97 6.70 2dlsA13 HIS 19 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2dlsA13 GLY 20 H -0.07 0.05 -0.15 -0.55 8.43 7.72 2dlsA13 GLY 20 HA2 -0.32 0.06 0.34 -0.51 4.01 3.57 2dlsA13 GLY 20 HA3 -0.24 0.23 0.74 -0.51 4.01 4.23 2dlsA13 PHE 21 H -0.22 0.27 0.19 -0.55 8.34 8.03 2dlsA13 PHE 21 HA 0.15 -0.00 0.78 -0.75 4.62 4.79 2dlsA13 PHE 21 HB2 0.12 0.15 0.07 -0.04 3.15 3.45 2dlsA13 PHE 21 HB3 0.45 -0.11 0.07 -0.04 3.06 3.43 2dlsA13 PHE 21 HD2 0.12 -0.05 -0.12 -0.04 7.28 7.19 2dlsA13 PHE 21 HE2 0.10 0.12 -0.06 -0.04 7.38 7.50 2dlsA13 PHE 21 HZ 0.08 0.19 -0.15 -0.04 7.32 7.40 2dlsA13 GLY 22 H 0.33 -0.06 0.25 -0.55 8.43 8.40 2dlsA13 GLY 22 HA2 0.13 0.28 0.70 -0.51 4.01 4.61 2dlsA13 GLY 22 HA3 0.16 -0.15 0.39 -0.51 4.01 3.89 2dlsA13 PHE 23 H 0.55 -0.12 0.11 -0.55 8.34 8.33 2dlsA13 PHE 23 HA 0.03 0.28 0.78 -0.75 4.62 4.95 2dlsA13 PHE 23 HB2 0.00 0.11 0.03 -0.04 3.15 3.26 2dlsA13 PHE 23 HB3 0.02 -0.17 0.11 -0.04 3.06 2.98 2dlsA13 PHE 23 HD2 0.02 -0.11 -0.08 -0.04 7.28 7.07 2dlsA13 PHE 23 HE2 -0.25 0.03 -0.14 -0.04 7.38 6.98 2dlsA13 PHE 23 HZ -0.19 0.06 -0.14 -0.04 7.32 7.02 2dlsA13 THR 24 H -0.04 0.48 0.31 -0.55 8.28 8.48 2dlsA13 THR 24 HA -0.47 0.17 0.76 -0.75 4.39 4.09 2dlsA13 THR 24 HB -0.11 0.05 0.01 -0.04 4.32 4.23 2dlsA13 THR 24 HG23 -0.06 0.03 -0.34 -0.04 1.22 0.81 2dlsA13 VAL 25 H -0.28 0.26 0.14 -0.55 8.24 7.81 2dlsA13 VAL 25 HA -0.15 0.13 1.11 -0.75 4.13 4.46 2dlsA13 VAL 25 HB -0.19 -0.11 0.00 -0.04 2.12 1.79 2dlsA13 VAL 25 HG13 -0.02 0.01 -0.38 -0.04 0.97 0.54 2dlsA13 VAL 25 HG23 -0.28 0.03 -0.04 -0.04 0.95 0.61 2dlsA13 SER 26 H -0.16 0.32 0.30 -0.55 8.46 8.37 2dlsA13 SER 26 HA -0.31 0.22 0.83 -0.75 4.49 4.47 2dlsA13 SER 26 HB2 -0.10 -0.02 -0.10 -0.04 3.95 3.69 2dlsA13 SER 26 HB3 -0.07 0.03 0.04 -0.04 3.93 3.89 2dlsA13 GLY 27 H -0.16 -0.05 0.15 -0.55 8.43 7.83 2dlsA13 GLY 27 HA2 -0.04 0.07 0.60 -0.51 4.01 4.13 2dlsA13 GLY 27 HA3 -0.04 0.26 0.29 -0.51 4.01 4.01 2dlsA13 ASP 28 H -0.00 0.19 0.18 -0.55 8.40 8.21 2dlsA13 ASP 28 HA 0.06 -0.07 0.49 -0.75 4.63 4.35 2dlsA13 ASP 28 HB2 0.03 0.06 0.12 -0.04 2.71 2.87 2dlsA13 ASP 28 HB3 0.01 -0.04 0.22 -0.04 2.70 2.86 2dlsA13 ARG 29 H 0.01 0.05 0.07 -0.55 8.46 8.03 2dlsA13 ARG 29 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2dlsA13 ARG 29 HB2 0.01 -0.04 0.09 -0.04 1.90 1.91 2dlsA13 ARG 29 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 2dlsA13 ARG 29 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 2dlsA13 ARG 29 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 2dlsA13 ARG 29 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2dlsA13 ARG 29 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2dlsA13 ILE 30 H 0.00 -0.07 -0.22 -0.55 8.25 7.41 2dlsA13 ILE 30 HA 0.01 0.38 0.92 -0.75 4.18 4.74 2dlsA13 ILE 30 HB -0.00 -0.10 0.10 -0.04 1.89 1.85 2dlsA13 ILE 30 HG12 0.00 -0.19 -0.37 -0.04 1.49 0.90 2dlsA13 ILE 30 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 2dlsA13 ILE 30 HG23 0.00 0.04 -0.11 -0.04 0.93 0.82 2dlsA13 ILE 30 HD13 0.00 0.06 -0.02 -0.04 0.88 0.89 2dlsA13 VAL 31 H 0.01 0.36 -0.03 -0.55 8.24 8.04 2dlsA13 VAL 31 HA -0.03 -0.04 0.43 -0.75 4.13 3.74 2dlsA13 VAL 31 HB 0.02 0.04 0.12 -0.04 2.12 2.26 2dlsA13 VAL 31 HG13 0.02 -0.06 -0.15 -0.04 0.97 0.74 2dlsA13 VAL 31 HG23 0.04 0.04 -0.03 -0.04 0.95 0.96 2dlsA13 LEU 32 H -0.05 -0.08 0.33 -0.55 8.37 8.03 2dlsA13 LEU 32 HA 0.01 0.37 0.92 -0.75 4.35 4.89 2dlsA13 LEU 32 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.54 2dlsA13 LEU 32 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 2dlsA13 LEU 32 HG -0.00 0.14 -0.51 -0.04 1.64 1.23 2dlsA13 LEU 32 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 2dlsA13 LEU 32 HD23 0.00 0.05 -0.18 -0.04 0.89 0.72 2dlsA13 VAL 33 H 0.04 0.50 0.08 -0.55 8.24 8.32 2dlsA13 VAL 33 HA 0.07 0.03 0.34 -0.75 4.13 3.81 2dlsA13 VAL 33 HB 0.06 -0.04 0.08 -0.04 2.12 2.17 2dlsA13 VAL 33 HG13 0.14 -0.01 -0.40 -0.04 0.97 0.66 2dlsA13 VAL 33 HG23 0.18 0.00 -0.12 -0.04 0.95 0.97 2dlsA13 GLN 34 H -0.04 0.41 0.68 -0.55 8.47 8.97 2dlsA13 GLN 34 HA -0.02 0.03 0.46 -0.75 4.36 4.09 2dlsA13 GLN 34 HB2 -0.07 -0.15 0.11 -0.04 2.15 2.00 2dlsA13 GLN 34 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 2dlsA13 GLN 34 HG2 -0.02 0.02 -0.13 -0.04 2.40 2.24 2dlsA13 GLN 34 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.31 2dlsA13 GLN 34 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2dlsA13 GLN 34 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2dlsA13 SER 35 H -0.00 0.29 0.17 -0.55 8.46 8.37 2dlsA13 SER 35 HA 0.02 0.18 0.66 -0.75 4.49 4.60 2dlsA13 SER 35 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 2dlsA13 SER 35 HB3 0.02 0.01 -0.08 -0.04 3.93 3.83 2dlsA13 VAL 36 H 0.04 0.27 0.06 -0.55 8.24 8.06 2dlsA13 VAL 36 HA 0.12 0.06 0.83 -0.75 4.13 4.38 2dlsA13 VAL 36 HB 0.05 0.03 0.06 -0.04 2.12 2.22 2dlsA13 VAL 36 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 2dlsA13 VAL 36 HG23 0.10 0.06 -0.35 -0.04 0.95 0.73 2dlsA13 ARG 37 H 0.09 0.17 -0.11 -0.55 8.46 8.05 2dlsA13 ARG 37 HA 0.04 0.16 0.35 -0.75 4.34 4.14 2dlsA13 ARG 37 HB2 0.07 0.15 0.15 -0.04 1.90 2.23 2dlsA13 ARG 37 HB3 0.07 -0.24 0.05 -0.04 1.80 1.64 2dlsA13 ARG 37 HG2 0.05 0.03 -0.14 -0.04 1.67 1.57 2dlsA13 ARG 37 HG3 0.04 -0.13 -0.11 -0.04 1.67 1.42 2dlsA13 ARG 37 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 2dlsA13 ARG 37 HD3 0.03 0.04 0.05 -0.04 3.22 3.30 2dlsA13 PRO 38 HA 0.02 0.14 0.45 -0.51 4.44 4.54 2dlsA13 PRO 38 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 2dlsA13 PRO 38 HB3 0.02 0.05 0.15 -0.04 2.02 2.19 2dlsA13 PRO 38 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 2dlsA13 PRO 38 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2dlsA13 PRO 38 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 2dlsA13 PRO 38 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 2dlsA13 GLY 39 H 0.03 -0.09 -0.81 -0.55 8.43 7.02 2dlsA13 GLY 39 HA2 0.02 0.18 0.47 -0.51 4.01 4.18 2dlsA13 GLY 39 HA3 0.03 0.05 0.31 -0.51 4.01 3.88 2dlsA13 GLY 40 H 0.04 0.24 -0.07 -0.55 8.43 8.09 2dlsA13 GLY 40 HA2 0.06 0.31 0.90 -0.51 4.01 4.76 2dlsA13 GLY 40 HA3 0.08 -0.12 0.36 -0.51 4.01 3.81 2dlsA13 ALA 41 H 0.09 0.08 0.20 -0.55 8.40 8.23 2dlsA13 ALA 41 HA 0.04 0.25 0.58 -0.75 4.34 4.46 2dlsA13 ALA 41 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 2dlsA13 ALA 42 H 0.10 -0.06 0.12 -0.55 8.40 8.01 2dlsA13 ALA 42 HA -0.10 0.13 0.34 -0.75 4.34 3.95 2dlsA13 ALA 42 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2dlsA13 MET 43 H 0.04 -0.02 -0.26 -0.55 8.47 7.68 2dlsA13 MET 43 HA 0.00 0.14 0.33 -0.75 4.52 4.24 2dlsA13 MET 43 HB2 0.03 0.08 0.02 -0.04 2.15 2.24 2dlsA13 MET 43 HB3 0.02 0.01 -0.05 -0.04 2.03 1.97 2dlsA13 MET 43 HG2 0.01 0.04 -0.25 -0.04 2.63 2.39 2dlsA13 MET 43 HG3 0.01 0.00 -0.03 -0.04 2.56 2.50 2dlsA13 MET 43 HE3 0.02 0.02 -0.03 -0.04 2.10 2.06 2dlsA13 LYS 44 H 0.01 0.15 -0.36 -0.55 8.42 7.67 2dlsA13 LYS 44 HA -0.00 0.03 0.35 -0.75 4.32 3.95 2dlsA13 LYS 44 HB2 0.01 0.12 0.22 -0.04 1.87 2.17 2dlsA13 LYS 44 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2dlsA13 LYS 44 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2dlsA13 LYS 44 HG3 0.02 0.17 0.10 -0.04 1.46 1.70 2dlsA13 LYS 44 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2dlsA13 LYS 44 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2dlsA13 LYS 44 HE2 0.03 0.13 -0.18 -0.04 2.99 2.92 2dlsA13 LYS 44 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 2dlsA13 ALA 45 H -0.02 0.45 -0.15 -0.55 8.40 8.13 2dlsA13 ALA 45 HA -0.03 0.02 0.42 -0.75 4.34 3.98 2dlsA13 ALA 45 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.30 2dlsA13 GLY 46 H -0.04 0.30 -0.28 -0.55 8.43 7.87 2dlsA13 GLY 46 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 2dlsA13 GLY 46 HA3 -0.03 0.16 0.90 -0.51 4.01 4.53 2dlsA13 VAL 47 H -0.05 0.21 0.00 -0.55 8.24 7.86 2dlsA13 VAL 47 HA -0.05 0.18 0.86 -0.75 4.13 4.37 2dlsA13 VAL 47 HB -0.13 -0.14 -0.08 -0.04 2.12 1.73 2dlsA13 VAL 47 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.57 2dlsA13 VAL 47 HG23 -0.20 -0.00 -0.25 -0.04 0.95 0.45 2dlsA13 LYS 48 H -0.01 0.22 0.10 -0.55 8.42 8.18 2dlsA13 LYS 48 HA 0.01 0.15 0.87 -0.75 4.32 4.60 2dlsA13 LYS 48 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 2dlsA13 LYS 48 HB3 0.01 0.07 0.05 -0.04 1.79 1.87 2dlsA13 LYS 48 HG2 -0.00 -0.01 -0.35 -0.04 1.46 1.05 2dlsA13 LYS 48 HG3 -0.00 0.04 -0.08 -0.04 1.46 1.38 2dlsA13 LYS 48 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2dlsA13 LYS 48 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2dlsA13 LYS 48 HE2 0.00 0.02 -0.06 -0.04 2.99 2.92 2dlsA13 LYS 48 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dlsA13 GLU 49 H 0.02 0.11 0.10 -0.55 8.60 8.28 2dlsA13 GLU 49 HA 0.03 0.13 0.36 -0.75 4.29 4.06 2dlsA13 GLU 49 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2dlsA13 GLU 49 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 2dlsA13 GLU 49 HG2 0.02 0.29 -0.17 -0.04 2.34 2.43 2dlsA13 GLU 49 HG3 0.03 -0.16 -0.02 -0.04 2.34 2.15 2dlsA13 GLY 50 H 0.01 0.33 0.17 -0.55 8.43 8.40 2dlsA13 GLY 50 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2dlsA13 GLY 50 HA3 0.00 0.15 0.61 -0.51 4.01 4.26 2dlsA13 ASP 51 H 0.01 0.28 -0.53 -0.55 8.40 7.62 2dlsA13 ASP 51 HA 0.00 0.05 0.44 -0.75 4.63 4.37 2dlsA13 ASP 51 HB2 0.00 0.28 0.15 -0.04 2.71 3.10 2dlsA13 ASP 51 HB3 0.01 -0.14 -0.00 -0.04 2.70 2.53 2dlsA13 ARG 52 H 0.00 0.13 0.27 -0.55 8.46 8.31 2dlsA13 ARG 52 HA 0.01 0.27 0.99 -0.75 4.34 4.86 2dlsA13 ARG 52 HB2 0.00 0.06 0.04 -0.04 1.90 1.97 2dlsA13 ARG 52 HB3 0.00 -0.08 0.10 -0.04 1.80 1.78 2dlsA13 ARG 52 HG2 0.01 0.10 -0.19 -0.04 1.67 1.54 2dlsA13 ARG 52 HG3 0.01 0.07 -0.02 -0.04 1.67 1.68 2dlsA13 ARG 52 HD2 0.00 0.03 -0.06 -0.04 3.22 3.16 2dlsA13 ARG 52 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 2dlsA13 ILE 53 H 0.02 0.42 0.16 -0.55 8.25 8.30 2dlsA13 ILE 53 HA 0.01 0.18 0.76 -0.75 4.18 4.37 2dlsA13 ILE 53 HB 0.03 0.04 0.01 -0.04 1.89 1.93 2dlsA13 ILE 53 HG12 0.02 -0.04 -0.20 -0.04 1.49 1.23 2dlsA13 ILE 53 HG13 0.04 -0.02 -0.32 -0.04 1.21 0.86 2dlsA13 ILE 53 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.60 2dlsA13 ILE 53 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 2dlsA13 ILE 54 H 0.00 0.43 0.28 -0.55 8.25 8.41 2dlsA13 ILE 54 HA 0.01 0.17 0.79 -0.75 4.18 4.40 2dlsA13 ILE 54 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2dlsA13 ILE 54 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.29 2dlsA13 ILE 54 HG13 0.00 0.08 -0.09 -0.04 1.21 1.16 2dlsA13 ILE 54 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 2dlsA13 ILE 54 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 2dlsA13 LYS 55 H 0.00 0.13 0.25 -0.55 8.42 8.25 2dlsA13 LYS 55 HA 0.01 0.17 0.84 -0.75 4.32 4.59 2dlsA13 LYS 55 HB2 0.00 0.06 -0.18 -0.04 1.87 1.71 2dlsA13 LYS 55 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.65 2dlsA13 LYS 55 HG2 0.01 -0.22 -0.36 -0.04 1.46 0.85 2dlsA13 LYS 55 HG3 0.01 0.04 -0.63 -0.04 1.46 0.83 2dlsA13 LYS 55 HD2 0.01 0.18 -0.20 -0.04 1.69 1.64 2dlsA13 LYS 55 HD3 0.00 0.04 -0.13 -0.04 1.68 1.55 2dlsA13 LYS 55 HE2 0.01 -0.20 -0.12 -0.04 2.99 2.63 2dlsA13 LYS 55 HE3 0.01 0.08 -0.06 -0.04 2.99 2.98 2dlsA13 VAL 56 H 0.01 0.51 -0.07 -0.55 8.24 8.15 2dlsA13 VAL 56 HA 0.01 0.35 0.98 -0.75 4.13 4.72 2dlsA13 VAL 56 HB 0.02 0.09 0.07 -0.04 2.12 2.26 2dlsA13 VAL 56 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 2dlsA13 VAL 56 HG23 0.02 0.02 -0.25 -0.04 0.95 0.71 2dlsA13 ASN 57 H 0.02 0.54 0.21 -0.55 8.53 8.75 2dlsA13 ASN 57 HA 0.03 0.02 0.37 -0.75 4.76 4.42 2dlsA13 ASN 57 HB2 0.02 0.22 -0.05 -0.04 2.88 3.03 2dlsA13 ASN 57 HB3 0.02 0.02 0.27 -0.04 2.79 3.07 2dlsA13 ASN 57 HD21 0.06 0.04 0.12 -0.04 7.03 7.21 2dlsA13 ASN 57 HD22 0.09 -0.09 0.12 -0.04 7.74 7.82 2dlsA13 GLY 58 H 0.01 0.02 -0.39 -0.55 8.43 7.53 2dlsA13 GLY 58 HA2 0.01 -0.01 0.23 -0.51 4.01 3.72 2dlsA13 GLY 58 HA3 0.01 0.21 0.64 -0.51 4.01 4.36 2dlsA13 THR 59 H 0.01 0.49 -0.62 -0.55 8.28 7.62 2dlsA13 THR 59 HA 0.01 0.13 0.81 -0.75 4.39 4.58 2dlsA13 THR 59 HB 0.01 0.10 0.16 -0.04 4.32 4.55 2dlsA13 THR 59 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2dlsA13 MET 60 H 0.01 0.22 0.15 -0.55 8.47 8.30 2dlsA13 MET 60 HA 0.01 0.04 0.59 -0.75 4.52 4.41 2dlsA13 MET 60 HB2 0.01 0.02 0.16 -0.04 2.15 2.30 2dlsA13 MET 60 HB3 0.01 -0.05 0.09 -0.04 2.03 2.04 2dlsA13 MET 60 HG2 0.01 -0.02 0.02 -0.04 2.63 2.59 2dlsA13 MET 60 HG3 0.01 0.04 0.06 -0.04 2.56 2.62 2dlsA13 MET 60 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2dlsA13 VAL 61 H 0.01 0.74 0.30 -0.55 8.24 8.74 2dlsA13 VAL 61 HA 0.02 0.16 0.79 -0.75 4.13 4.34 2dlsA13 VAL 61 HB 0.03 -0.03 0.08 -0.04 2.12 2.15 2dlsA13 VAL 61 HG13 0.02 0.04 -0.22 -0.04 0.97 0.78 2dlsA13 VAL 61 HG23 0.02 0.02 -0.38 -0.04 0.95 0.58 2dlsA13 THR 62 H 0.01 0.09 0.00 -0.55 8.28 7.83 2dlsA13 THR 62 HA 0.01 0.12 0.48 -0.75 4.39 4.25 2dlsA13 THR 62 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 2dlsA13 THR 62 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2dlsA13 ASN 63 H 0.01 0.04 -0.29 -0.55 8.53 7.74 2dlsA13 ASN 63 HA 0.01 0.35 0.89 -0.75 4.76 5.25 2dlsA13 ASN 63 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2dlsA13 ASN 63 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 2dlsA13 ASN 63 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 2dlsA13 ASN 63 HD22 0.00 0.02 -0.17 -0.04 7.74 7.56 2dlsA13 SER 64 H 0.02 0.44 -0.26 -0.55 8.46 8.11 2dlsA13 SER 64 HA 0.01 0.14 0.92 -0.75 4.49 4.81 2dlsA13 SER 64 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 2dlsA13 SER 64 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 2dlsA13 SER 65 H 0.02 0.09 0.13 -0.55 8.46 8.15 2dlsA13 SER 65 HA 0.04 0.38 0.64 -0.75 4.49 4.79 2dlsA13 SER 65 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2dlsA13 SER 65 HB3 0.01 0.09 0.07 -0.04 3.93 4.07 2dlsA13 HIS 66 H 0.12 0.33 0.25 -0.55 8.41 8.56 2dlsA13 HIS 66 HA -0.01 0.07 0.28 -0.75 4.63 4.23 2dlsA13 HIS 66 HB2 -0.01 0.28 -0.09 -0.04 3.26 3.40 2dlsA13 HIS 66 HB3 -0.01 -0.11 0.01 -0.04 3.20 3.05 2dlsA13 HIS 66 HD2 -0.03 -0.05 -0.06 -0.04 6.97 6.78 2dlsA13 HIS 66 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68 2dlsA13 LEU 67 H -0.03 0.08 -0.25 -0.55 8.37 7.62 2dlsA13 LEU 67 HA -0.28 0.06 0.31 -0.75 4.35 3.69 2dlsA13 LEU 67 HB2 -0.04 -0.07 0.04 -0.04 1.64 1.53 2dlsA13 LEU 67 HB3 -0.06 0.07 -0.05 -0.04 1.64 1.56 2dlsA13 LEU 67 HG -0.07 -0.03 0.03 -0.04 1.64 1.53 2dlsA13 LEU 67 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 2dlsA13 LEU 67 HD23 -0.07 0.02 0.01 -0.04 0.89 0.80 2dlsA13 GLU 68 H -0.03 0.12 -0.19 -0.55 8.60 7.95 2dlsA13 GLU 68 HA -0.03 0.03 0.39 -0.75 4.29 3.92 2dlsA13 GLU 68 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 2dlsA13 GLU 68 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 2dlsA13 GLU 68 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 2dlsA13 GLU 68 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 2dlsA13 VAL 69 H -0.00 0.46 -0.25 -0.55 8.24 7.90 2dlsA13 VAL 69 HA 0.02 0.01 0.29 -0.75 4.13 3.70 2dlsA13 VAL 69 HB 0.13 0.13 0.10 -0.04 2.12 2.44 2dlsA13 VAL 69 HG13 0.07 -0.04 -0.14 -0.04 0.97 0.82 2dlsA13 VAL 69 HG23 0.06 -0.01 -0.27 -0.04 0.95 0.68 2dlsA13 VAL 70 H -0.09 0.67 -0.18 -0.55 8.24 8.08 2dlsA13 VAL 70 HA 0.01 -0.05 0.29 -0.75 4.13 3.63 2dlsA13 VAL 70 HB -0.11 0.18 0.15 -0.04 2.12 2.30 2dlsA13 VAL 70 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2dlsA13 VAL 70 HG23 -0.35 -0.04 -0.02 -0.04 0.95 0.50 2dlsA13 LYS 71 H -0.03 0.32 -0.19 -0.55 8.42 7.97 2dlsA13 LYS 71 HA 0.01 0.01 0.34 -0.75 4.32 3.92 2dlsA13 LYS 71 HB2 -0.01 0.16 0.11 -0.04 1.87 2.09 2dlsA13 LYS 71 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2dlsA13 LYS 71 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2dlsA13 LYS 71 HG3 -0.03 0.07 0.10 -0.04 1.46 1.55 2dlsA13 LYS 71 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 2dlsA13 LYS 71 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2dlsA13 LYS 71 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2dlsA13 LYS 71 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2dlsA13 LEU 72 H 0.01 0.35 -0.31 -0.55 8.37 7.87 2dlsA13 LEU 72 HA 0.02 0.01 0.34 -0.75 4.35 3.96 2dlsA13 LEU 72 HB2 0.02 0.15 0.13 -0.04 1.64 1.91 2dlsA13 LEU 72 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 2dlsA13 LEU 72 HG 0.01 0.14 0.03 -0.04 1.64 1.77 2dlsA13 LEU 72 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2dlsA13 LEU 72 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2dlsA13 ILE 73 H 0.03 0.51 -0.14 -0.55 8.25 8.10 2dlsA13 ILE 73 HA 0.02 -0.03 0.36 -0.75 4.18 3.79 2dlsA13 ILE 73 HB 0.07 0.15 0.03 -0.04 1.89 2.10 2dlsA13 ILE 73 HG12 0.01 -0.09 -0.09 -0.04 1.49 1.29 2dlsA13 ILE 73 HG13 0.03 0.06 -0.07 -0.04 1.21 1.19 2dlsA13 ILE 73 HG23 -0.07 -0.04 -0.04 -0.04 0.93 0.74 2dlsA13 ILE 73 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 2dlsA13 LYS 74 H 0.06 0.35 -0.72 -0.55 8.42 7.55 2dlsA13 LYS 74 HA 0.13 0.07 0.59 -0.75 4.32 4.36 2dlsA13 LYS 74 HB2 0.03 0.09 0.19 -0.04 1.87 2.14 2dlsA13 LYS 74 HB3 0.04 -0.09 0.15 -0.04 1.79 1.85 2dlsA13 LYS 74 HG2 0.09 0.15 -0.12 -0.04 1.46 1.54 2dlsA13 LYS 74 HG3 0.03 -0.11 -0.16 -0.04 1.46 1.18 2dlsA13 LYS 74 HD2 0.05 -0.07 -0.07 -0.04 1.69 1.56 2dlsA13 LYS 74 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2dlsA13 LYS 74 HE2 0.25 -0.00 -0.28 -0.04 2.99 2.92 2dlsA13 LYS 74 HE3 0.14 -0.08 -0.07 -0.04 2.99 2.94 2dlsA13 SER 75 H 0.06 0.31 -0.78 -0.55 8.46 7.51 2dlsA13 SER 75 HA -0.00 0.11 0.95 -0.75 4.49 4.79 2dlsA13 SER 75 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2dlsA13 SER 75 HB3 0.01 0.13 0.21 -0.04 3.93 4.24 2dlsA13 GLY 76 H -0.02 0.22 0.00 -0.55 8.43 8.08 2dlsA13 GLY 76 HA2 -0.08 -0.00 0.33 -0.51 4.01 3.75 2dlsA13 GLY 76 HA3 -0.17 0.08 0.84 -0.51 4.01 4.25 2dlsA13 ALA 77 H -0.37 0.06 0.24 -0.55 8.40 7.78 2dlsA13 ALA 77 HA -0.03 0.21 0.96 -0.75 4.34 4.73 2dlsA13 ALA 77 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2dlsA13 TYR 78 H -0.68 -0.03 0.22 -0.55 8.29 7.24 2dlsA13 TYR 78 HA 0.35 0.27 1.13 -0.75 4.56 5.56 2dlsA13 TYR 78 HB2 0.07 -0.12 -0.02 -0.04 3.06 2.96 2dlsA13 TYR 78 HB3 0.12 -0.11 -0.20 -0.04 2.98 2.74 2dlsA13 TYR 78 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.97 2dlsA13 TYR 78 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2dlsA13 VAL 79 H 0.20 0.27 0.30 -0.55 8.24 8.47 2dlsA13 VAL 79 HA 0.09 0.19 0.80 -0.75 4.13 4.46 2dlsA13 VAL 79 HB -0.03 0.23 -0.12 -0.04 2.12 2.16 2dlsA13 VAL 79 HG13 -0.26 -0.03 0.00 -0.04 0.97 0.64 2dlsA13 VAL 79 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 2dlsA13 ALA 80 H 0.06 0.20 0.14 -0.55 8.40 8.27 2dlsA13 ALA 80 HA 0.00 0.39 1.06 -0.75 4.34 5.04 2dlsA13 ALA 80 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 2dlsA13 LEU 81 H -0.05 0.57 0.35 -0.55 8.37 8.70 2dlsA13 LEU 81 HA -0.01 0.28 1.07 -0.75 4.35 4.93 2dlsA13 LEU 81 HB2 -0.08 -0.02 -0.02 -0.04 1.64 1.47 2dlsA13 LEU 81 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.56 2dlsA13 LEU 81 HG -0.07 -0.02 -0.37 -0.04 1.64 1.14 2dlsA13 LEU 81 HD13 -0.22 -0.01 -0.13 -0.04 0.93 0.52 2dlsA13 LEU 81 HD23 0.03 0.01 -0.17 -0.04 0.89 0.73 2dlsA13 THR 82 H -0.01 0.38 0.26 -0.55 8.28 8.36 2dlsA13 THR 82 HA -0.02 0.33 1.04 -0.75 4.39 4.99 2dlsA13 THR 82 HB -0.00 -0.37 0.31 -0.04 4.32 4.22 2dlsA13 THR 82 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 2dlsA13 LEU 83 H -0.03 0.38 0.19 -0.55 8.37 8.36 2dlsA13 LEU 83 HA -0.01 0.27 0.75 -0.75 4.35 4.61 2dlsA13 LEU 83 HB2 -0.03 0.01 0.04 -0.04 1.64 1.63 2dlsA13 LEU 83 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 2dlsA13 LEU 83 HG -0.05 -0.03 -0.10 -0.04 1.64 1.42 2dlsA13 LEU 83 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.74 2dlsA13 LEU 83 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 2dlsA13 LEU 84 H -0.01 0.23 0.27 -0.55 8.37 8.31 2dlsA13 LEU 84 HA -0.01 0.17 0.87 -0.75 4.35 4.63 2dlsA13 LEU 84 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.63 2dlsA13 LEU 84 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 2dlsA13 LEU 84 HG -0.00 -0.04 -0.18 -0.04 1.64 1.38 2dlsA13 LEU 84 HD13 -0.00 -0.01 -0.39 -0.04 0.93 0.48 2dlsA13 LEU 84 HD23 -0.00 0.01 -0.37 -0.04 0.89 0.49 2dlsA13 GLY 85 H -0.01 0.55 0.19 -0.55 8.43 8.62 2dlsA13 GLY 85 HA2 -0.01 0.12 0.68 -0.51 4.01 4.30 2dlsA13 GLY 85 HA3 -0.01 0.06 0.40 -0.51 4.01 3.95 2dlsA13 SER 86 H -0.00 0.33 0.06 -0.55 8.46 8.30 2dlsA13 SER 86 HA -0.00 0.02 0.46 -0.75 4.49 4.21 2dlsA13 SER 86 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2dlsA13 SER 86 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 2dlsA13 SER 87 H -0.00 0.15 0.15 -0.55 8.46 8.21 2dlsA13 SER 87 HA -0.00 0.18 0.73 -0.75 4.49 4.64 2dlsA13 SER 87 HB2 -0.00 -0.04 0.22 -0.04 3.95 4.09 2dlsA13 SER 87 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 2dlsA13 SER 88 H -0.00 0.34 -0.05 -0.55 8.46 8.21 2dlsA13 SER 88 HA -0.00 0.11 0.87 -0.75 4.49 4.72 2dlsA13 SER 88 HB2 -0.00 0.03 0.11 -0.04 3.95 4.06 2dlsA13 SER 88 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2dlsA13 GLY 89 H -0.00 0.14 0.05 -0.55 8.43 8.07 2dlsA13 GLY 89 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2dlsA13 GLY 89 HA3 -0.00 0.23 0.83 -0.51 4.01 4.56 2dlsA13 PRO 90 HA -0.00 0.03 0.47 -0.51 4.44 4.43 2dlsA13 PRO 90 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2dlsA13 PRO 90 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2dlsA13 PRO 90 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 2dlsA13 PRO 90 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2dlsA13 PRO 90 HD2 -0.00 0.13 0.21 -0.04 3.68 3.97 2dlsA13 PRO 90 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2dlsA13 SER 91 H -0.00 0.16 0.21 -0.55 8.46 8.28 2dlsA13 SER 91 HA -0.00 0.19 0.86 -0.75 4.49 4.79 2dlsA13 SER 91 HB2 -0.00 0.10 -0.18 -0.04 3.95 3.83 2dlsA13 SER 91 HB3 -0.00 0.00 -0.12 -0.04 3.93 3.77 2dlsA13 SER 92 H -0.00 0.17 0.09 -0.55 8.46 8.17 2dlsA13 SER 92 HA -0.00 0.02 0.48 -0.75 4.49 4.23 2dlsA13 SER 92 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2dlsA13 SER 92 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2dlsA13 GLY 93 H -0.00 0.16 0.17 -0.55 8.43 8.21 2dlsA13 GLY 93 HA2 -0.00 0.02 0.21 -0.51 4.01 3.73 2dlsA13 GLY 93 HA3 -0.00 0.13 0.33 -0.51 4.01 3.95