============================================================================= 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 11.539 9.015 4.350 -99.200 -91.000 PHE 21 1.000 9.842 4.143 -2.928 -99.200 -91.000 PHE 23 1.000 4.454 2.362 0.100 -99.200 -91.000 HIS 66 0.900 5.177 -7.204 2.523 -99.200 -91.000 TYR 78 0.840 8.583 7.123 -11.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA9 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 2dlsA9 GLY 1 HA3 0.00 -0.07 0.20 -0.51 4.01 3.64 2dlsA9 SER 2 H 0.00 0.20 0.10 -0.55 8.46 8.21 2dlsA9 SER 2 HA 0.00 0.14 0.90 -0.75 4.49 4.77 2dlsA9 SER 2 HB2 0.00 0.00 -0.13 -0.04 3.95 3.78 2dlsA9 SER 2 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2dlsA9 SER 3 H 0.00 0.07 0.08 -0.55 8.46 8.07 2dlsA9 SER 3 HA 0.00 0.22 0.83 -0.75 4.49 4.78 2dlsA9 SER 3 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 2dlsA9 SER 3 HB3 0.00 -0.08 0.12 -0.04 3.93 3.92 2dlsA9 GLY 4 H 0.00 0.01 -0.02 -0.55 8.43 7.88 2dlsA9 GLY 4 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2dlsA9 GLY 4 HA3 -0.00 0.17 0.50 -0.51 4.01 4.17 2dlsA9 SER 5 H -0.00 0.08 0.09 -0.55 8.46 8.08 2dlsA9 SER 5 HA -0.00 -0.02 0.36 -0.75 4.49 4.08 2dlsA9 SER 5 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 2dlsA9 SER 5 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.92 2dlsA9 SER 6 H -0.00 0.12 0.13 -0.55 8.46 8.16 2dlsA9 SER 6 HA -0.00 0.07 0.78 -0.75 4.49 4.59 2dlsA9 SER 6 HB2 -0.00 0.20 -0.11 -0.04 3.95 4.01 2dlsA9 SER 6 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 2dlsA9 GLY 7 H -0.00 0.13 0.04 -0.55 8.43 8.05 2dlsA9 GLY 7 HA2 -0.00 0.05 0.38 -0.51 4.01 3.93 2dlsA9 GLY 7 HA3 -0.00 0.20 0.67 -0.51 4.01 4.37 2dlsA9 VAL 8 H -0.00 0.21 0.14 -0.55 8.24 8.03 2dlsA9 VAL 8 HA -0.00 0.06 0.57 -0.75 4.13 4.00 2dlsA9 VAL 8 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 2dlsA9 VAL 8 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 2dlsA9 VAL 8 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 2dlsA9 GLN 9 H -0.01 0.13 0.17 -0.55 8.47 8.23 2dlsA9 GLN 9 HA -0.01 0.09 0.75 -0.75 4.36 4.44 2dlsA9 GLN 9 HB2 -0.01 0.03 -0.11 -0.04 2.15 2.02 2dlsA9 GLN 9 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.97 2dlsA9 GLN 9 HG2 -0.00 -0.04 0.11 -0.04 2.40 2.42 2dlsA9 GLN 9 HG3 -0.01 0.03 -0.18 -0.04 2.39 2.18 2dlsA9 GLN 9 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2dlsA9 GLN 9 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2dlsA9 ARG 10 H -0.01 0.51 0.15 -0.55 8.46 8.55 2dlsA9 ARG 10 HA -0.01 0.17 0.89 -0.75 4.34 4.63 2dlsA9 ARG 10 HB2 -0.01 0.00 0.01 -0.04 1.90 1.86 2dlsA9 ARG 10 HB3 -0.02 0.04 0.05 -0.04 1.80 1.83 2dlsA9 ARG 10 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.59 2dlsA9 ARG 10 HG3 -0.02 -0.01 0.10 -0.04 1.67 1.70 2dlsA9 ARG 10 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 2dlsA9 ARG 10 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.19 2dlsA9 CYS 11 H -0.02 0.20 0.12 -0.55 8.50 8.26 2dlsA9 CYS 11 HA -0.02 0.23 0.98 -0.75 4.58 5.01 2dlsA9 CYS 11 HB2 -0.01 -0.01 -0.11 -0.04 2.97 2.80 2dlsA9 CYS 11 HB3 -0.02 0.00 0.09 -0.04 2.97 3.01 2dlsA9 VAL 12 H -0.04 0.71 0.26 -0.55 8.24 8.62 2dlsA9 VAL 12 HA -0.04 0.19 0.98 -0.75 4.13 4.51 2dlsA9 VAL 12 HB -0.04 0.05 -0.10 -0.04 2.12 1.98 2dlsA9 VAL 12 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.88 2dlsA9 VAL 12 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 2dlsA9 ILE 13 H -0.05 0.26 0.12 -0.55 8.25 8.03 2dlsA9 ILE 13 HA -0.02 0.20 0.91 -0.75 4.18 4.52 2dlsA9 ILE 13 HB -0.11 0.03 0.07 -0.04 1.89 1.83 2dlsA9 ILE 13 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.22 2dlsA9 ILE 13 HG13 -0.04 -0.07 -0.44 -0.04 1.21 0.62 2dlsA9 ILE 13 HG23 -0.14 0.01 -0.29 -0.04 0.93 0.47 2dlsA9 ILE 13 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.68 2dlsA9 ILE 14 H 0.00 0.42 0.16 -0.55 8.25 8.28 2dlsA9 ILE 14 HA 0.04 0.19 0.79 -0.75 4.18 4.45 2dlsA9 ILE 14 HB 0.01 0.01 0.09 -0.04 1.89 1.97 2dlsA9 ILE 14 HG12 -0.05 0.06 -0.08 -0.04 1.49 1.38 2dlsA9 ILE 14 HG13 -0.09 -0.02 -0.24 -0.04 1.21 0.83 2dlsA9 ILE 14 HG23 0.22 -0.01 -0.29 -0.04 0.93 0.80 2dlsA9 ILE 14 HD13 -0.36 -0.01 -0.04 -0.04 0.88 0.42 2dlsA9 GLN 15 H 0.10 0.24 0.14 -0.55 8.47 8.40 2dlsA9 GLN 15 HA 0.32 0.21 0.90 -0.75 4.36 5.04 2dlsA9 GLN 15 HB2 0.18 0.02 -0.03 -0.04 2.15 2.29 2dlsA9 GLN 15 HB3 0.08 -0.02 -0.16 -0.04 2.02 1.88 2dlsA9 GLN 15 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 2dlsA9 GLN 15 HG3 0.05 0.08 -0.20 -0.04 2.39 2.29 2dlsA9 GLN 15 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2dlsA9 GLN 15 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2dlsA9 LYS 16 H 0.11 0.27 0.11 -0.55 8.42 8.36 2dlsA9 LYS 16 HA -0.11 0.20 0.48 -0.75 4.32 4.13 2dlsA9 LYS 16 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 2dlsA9 LYS 16 HB3 -0.12 -0.12 0.03 -0.04 1.79 1.54 2dlsA9 LYS 16 HG2 -0.49 0.01 0.14 -0.04 1.46 1.07 2dlsA9 LYS 16 HG3 -0.06 0.11 0.20 -0.04 1.46 1.67 2dlsA9 LYS 16 HD2 -0.19 -0.11 0.03 -0.04 1.69 1.39 2dlsA9 LYS 16 HD3 -0.24 0.09 0.06 -0.04 1.68 1.55 2dlsA9 LYS 16 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 2dlsA9 LYS 16 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 2dlsA9 ASP 17 H -0.04 -0.01 0.19 -0.55 8.40 7.99 2dlsA9 ASP 17 HA -0.02 0.28 0.95 -0.75 4.63 5.08 2dlsA9 ASP 17 HB2 -0.00 0.12 0.07 -0.04 2.71 2.86 2dlsA9 ASP 17 HB3 -0.06 -0.28 0.09 -0.04 2.70 2.41 2dlsA9 GLN 18 H -0.16 -0.08 0.09 -0.55 8.47 7.77 2dlsA9 GLN 18 HA -0.09 0.31 0.95 -0.75 4.36 4.78 2dlsA9 GLN 18 HB2 -0.17 0.08 -0.02 -0.04 2.15 2.00 2dlsA9 GLN 18 HB3 -0.48 -0.12 0.09 -0.04 2.02 1.46 2dlsA9 GLN 18 HG2 -0.12 0.01 -0.03 -0.04 2.40 2.21 2dlsA9 GLN 18 HG3 -0.09 0.00 -0.15 -0.04 2.39 2.11 2dlsA9 GLN 18 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 2dlsA9 GLN 18 HE22 -0.03 0.02 0.03 -0.04 7.69 7.67 2dlsA9 HIS 19 H -0.45 -0.02 -0.02 -0.55 8.41 7.39 2dlsA9 HIS 19 HA -0.04 0.31 0.85 -0.75 4.63 4.99 2dlsA9 HIS 19 HB2 -0.02 0.05 0.18 -0.04 3.26 3.44 2dlsA9 HIS 19 HB3 -0.01 0.08 -0.04 -0.04 3.20 3.19 2dlsA9 HIS 19 HD2 0.01 0.07 -0.04 -0.04 6.97 6.97 2dlsA9 HIS 19 HE1 0.07 -0.25 -0.10 -0.04 7.75 7.42 2dlsA9 GLY 20 H -0.06 0.17 -0.29 -0.55 8.43 7.69 2dlsA9 GLY 20 HA2 -0.38 0.06 0.36 -0.51 4.01 3.55 2dlsA9 GLY 20 HA3 -0.36 0.16 0.49 -0.51 4.01 3.80 2dlsA9 PHE 21 H -0.07 0.41 0.35 -0.55 8.34 8.48 2dlsA9 PHE 21 HA 0.22 0.03 0.93 -0.75 4.62 5.05 2dlsA9 PHE 21 HB2 0.11 0.08 0.09 -0.04 3.15 3.39 2dlsA9 PHE 21 HB3 0.48 -0.06 0.06 -0.04 3.06 3.50 2dlsA9 PHE 21 HD2 0.12 -0.05 -0.11 -0.04 7.28 7.20 2dlsA9 PHE 21 HE2 0.09 0.09 -0.08 -0.04 7.38 7.45 2dlsA9 PHE 21 HZ 0.07 0.36 -0.10 -0.04 7.32 7.61 2dlsA9 GLY 22 H 0.41 -0.01 0.15 -0.55 8.43 8.44 2dlsA9 GLY 22 HA2 0.08 0.38 0.93 -0.51 4.01 4.89 2dlsA9 GLY 22 HA3 0.31 -0.14 0.47 -0.51 4.01 4.14 2dlsA9 PHE 23 H 0.26 0.27 -0.19 -0.55 8.34 8.12 2dlsA9 PHE 23 HA 0.04 0.24 0.93 -0.75 4.62 5.08 2dlsA9 PHE 23 HB2 0.02 0.16 0.10 -0.04 3.15 3.39 2dlsA9 PHE 23 HB3 0.06 -0.21 -0.12 -0.04 3.06 2.74 2dlsA9 PHE 23 HD2 0.05 -0.08 -0.09 -0.04 7.28 7.11 2dlsA9 PHE 23 HE2 -0.21 0.04 -0.13 -0.04 7.38 7.04 2dlsA9 PHE 23 HZ -0.16 0.06 -0.12 -0.04 7.32 7.06 2dlsA9 THR 24 H 0.04 0.39 0.26 -0.55 8.28 8.43 2dlsA9 THR 24 HA -0.33 0.24 0.93 -0.75 4.39 4.48 2dlsA9 THR 24 HB -0.10 0.07 0.02 -0.04 4.32 4.28 2dlsA9 THR 24 HG23 -0.02 -0.07 -0.03 -0.04 1.22 1.07 2dlsA9 VAL 25 H -0.15 0.26 0.24 -0.55 8.24 8.03 2dlsA9 VAL 25 HA -0.08 0.12 0.94 -0.75 4.13 4.36 2dlsA9 VAL 25 HB -0.15 0.01 0.04 -0.04 2.12 1.99 2dlsA9 VAL 25 HG13 0.08 0.01 -0.48 -0.04 0.97 0.54 2dlsA9 VAL 25 HG23 -0.28 -0.00 -0.16 -0.04 0.95 0.46 2dlsA9 SER 26 H -0.17 0.43 0.28 -0.55 8.46 8.46 2dlsA9 SER 26 HA -0.34 -0.03 0.48 -0.75 4.49 3.84 2dlsA9 SER 26 HB2 -0.11 0.10 -0.29 -0.04 3.95 3.62 2dlsA9 SER 26 HB3 -0.07 0.05 -0.05 -0.04 3.93 3.82 2dlsA9 GLY 27 H -0.07 0.04 0.07 -0.55 8.43 7.92 2dlsA9 GLY 27 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 2dlsA9 GLY 27 HA3 -0.03 0.36 0.91 -0.51 4.01 4.74 2dlsA9 ASP 28 H 0.01 0.10 0.16 -0.55 8.40 8.13 2dlsA9 ASP 28 HA 0.05 -0.18 0.45 -0.75 4.63 4.20 2dlsA9 ASP 28 HB2 0.01 -0.01 0.19 -0.04 2.71 2.86 2dlsA9 ASP 28 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 2dlsA9 ARG 29 H 0.01 0.01 -0.10 -0.55 8.46 7.83 2dlsA9 ARG 29 HA 0.01 0.21 0.87 -0.75 4.34 4.68 2dlsA9 ARG 29 HB2 0.01 -0.07 0.04 -0.04 1.90 1.84 2dlsA9 ARG 29 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 2dlsA9 ARG 29 HG2 0.01 0.04 0.07 -0.04 1.67 1.75 2dlsA9 ARG 29 HG3 0.01 0.02 0.13 -0.04 1.67 1.78 2dlsA9 ARG 29 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 2dlsA9 ARG 29 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2dlsA9 ILE 30 H 0.01 0.22 0.22 -0.55 8.25 8.15 2dlsA9 ILE 30 HA 0.00 0.06 0.38 -0.75 4.18 3.87 2dlsA9 ILE 30 HB -0.00 0.11 0.02 -0.04 1.89 1.98 2dlsA9 ILE 30 HG12 0.00 -0.10 -0.21 -0.04 1.49 1.15 2dlsA9 ILE 30 HG13 0.00 0.01 -0.02 -0.04 1.21 1.17 2dlsA9 ILE 30 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 2dlsA9 ILE 30 HD13 0.00 0.02 0.10 -0.04 0.88 0.96 2dlsA9 VAL 31 H 0.01 0.07 -0.13 -0.55 8.24 7.64 2dlsA9 VAL 31 HA -0.03 0.13 0.25 -0.75 4.13 3.73 2dlsA9 VAL 31 HB 0.01 -0.01 0.04 -0.04 2.12 2.13 2dlsA9 VAL 31 HG13 -0.05 -0.06 -0.11 -0.04 0.97 0.71 2dlsA9 VAL 31 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2dlsA9 LEU 32 H -0.04 0.25 0.31 -0.55 8.37 8.35 2dlsA9 LEU 32 HA 0.00 0.33 1.00 -0.75 4.35 4.93 2dlsA9 LEU 32 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.65 2dlsA9 LEU 32 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.52 2dlsA9 LEU 32 HG -0.01 0.40 -0.31 -0.04 1.64 1.68 2dlsA9 LEU 32 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 2dlsA9 LEU 32 HD23 0.00 0.01 -0.31 -0.04 0.89 0.55 2dlsA9 VAL 33 H 0.02 0.37 0.30 -0.55 8.24 8.38 2dlsA9 VAL 33 HA 0.08 0.17 0.65 -0.75 4.13 4.28 2dlsA9 VAL 33 HB 0.04 -0.21 0.29 -0.04 2.12 2.20 2dlsA9 VAL 33 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 2dlsA9 VAL 33 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 2dlsA9 GLN 34 H 0.00 0.32 0.27 -0.55 8.47 8.52 2dlsA9 GLN 34 HA -0.01 0.09 0.37 -0.75 4.36 4.05 2dlsA9 GLN 34 HB2 -0.05 -0.03 -0.12 -0.04 2.15 1.91 2dlsA9 GLN 34 HB3 -0.02 -0.11 -0.03 -0.04 2.02 1.82 2dlsA9 GLN 34 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.35 2dlsA9 GLN 34 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.22 2dlsA9 GLN 34 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2dlsA9 GLN 34 HE22 -0.01 -0.00 -0.12 -0.04 7.69 7.52 2dlsA9 SER 35 H 0.03 0.11 0.06 -0.55 8.46 8.11 2dlsA9 SER 35 HA 0.03 0.23 0.69 -0.75 4.49 4.69 2dlsA9 SER 35 HB2 0.01 0.07 -0.22 -0.04 3.95 3.78 2dlsA9 SER 35 HB3 0.02 -0.06 -0.09 -0.04 3.93 3.75 2dlsA9 VAL 36 H 0.05 0.26 0.08 -0.55 8.24 8.07 2dlsA9 VAL 36 HA 0.12 0.13 0.97 -0.75 4.13 4.60 2dlsA9 VAL 36 HB 0.05 -0.00 0.03 -0.04 2.12 2.16 2dlsA9 VAL 36 HG13 0.06 0.06 -0.11 -0.04 0.97 0.94 2dlsA9 VAL 36 HG23 0.08 0.03 -0.50 -0.04 0.95 0.51 2dlsA9 ARG 37 H 0.12 0.71 0.34 -0.55 8.46 9.08 2dlsA9 ARG 37 HA 0.07 0.13 0.42 -0.75 4.34 4.21 2dlsA9 ARG 37 HB2 0.16 -0.14 0.34 -0.04 1.90 2.22 2dlsA9 ARG 37 HB3 0.14 -0.17 0.09 -0.04 1.80 1.82 2dlsA9 ARG 37 HG2 0.08 0.11 0.14 -0.04 1.67 1.96 2dlsA9 ARG 37 HG3 0.22 -0.07 0.13 -0.04 1.67 1.90 2dlsA9 ARG 37 HD2 0.14 -0.02 0.05 -0.04 3.22 3.34 2dlsA9 ARG 37 HD3 0.06 0.06 0.06 -0.04 3.22 3.36 2dlsA9 PRO 38 HA 0.03 0.16 0.47 -0.51 4.44 4.59 2dlsA9 PRO 38 HB2 0.03 0.06 0.08 -0.04 2.28 2.40 2dlsA9 PRO 38 HB3 0.03 0.06 0.16 -0.04 2.02 2.22 2dlsA9 PRO 38 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 2dlsA9 PRO 38 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2dlsA9 PRO 38 HD2 0.07 0.02 0.22 -0.04 3.68 3.95 2dlsA9 PRO 38 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 2dlsA9 GLY 39 H 0.06 -0.14 -0.58 -0.55 8.43 7.24 2dlsA9 GLY 39 HA2 0.02 0.15 0.38 -0.51 4.01 4.05 2dlsA9 GLY 39 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 2dlsA9 GLY 40 H 0.08 0.11 -0.09 -0.55 8.43 7.99 2dlsA9 GLY 40 HA2 -0.01 0.21 0.54 -0.51 4.01 4.23 2dlsA9 GLY 40 HA3 0.18 -0.12 0.44 -0.51 4.01 4.00 2dlsA9 ALA 41 H 0.17 -0.04 0.18 -0.55 8.40 8.17 2dlsA9 ALA 41 HA 0.04 0.33 0.83 -0.75 4.34 4.79 2dlsA9 ALA 41 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 2dlsA9 ALA 42 H 0.16 -0.15 0.11 -0.55 8.40 7.98 2dlsA9 ALA 42 HA -0.02 0.20 0.45 -0.75 4.34 4.21 2dlsA9 ALA 42 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.35 2dlsA9 MET 43 H 0.07 -0.07 -0.19 -0.55 8.47 7.73 2dlsA9 MET 43 HA 0.02 0.27 0.41 -0.75 4.52 4.47 2dlsA9 MET 43 HB2 0.05 0.20 0.04 -0.04 2.15 2.39 2dlsA9 MET 43 HB3 0.04 -0.16 -0.09 -0.04 2.03 1.77 2dlsA9 MET 43 HG2 0.02 0.02 -0.32 -0.04 2.63 2.31 2dlsA9 MET 43 HG3 0.02 0.03 -0.05 -0.04 2.56 2.52 2dlsA9 MET 43 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 2dlsA9 LYS 44 H 0.02 0.07 -0.41 -0.55 8.42 7.55 2dlsA9 LYS 44 HA 0.00 0.09 0.28 -0.75 4.32 3.94 2dlsA9 LYS 44 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 2dlsA9 LYS 44 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 2dlsA9 LYS 44 HG2 0.02 -0.11 0.02 -0.04 1.46 1.35 2dlsA9 LYS 44 HG3 0.01 0.13 -0.14 -0.04 1.46 1.42 2dlsA9 LYS 44 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2dlsA9 LYS 44 HD3 0.00 0.03 0.05 -0.04 1.68 1.71 2dlsA9 LYS 44 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2dlsA9 LYS 44 HE3 0.03 -0.13 0.15 -0.04 2.99 2.99 2dlsA9 ALA 45 H 0.00 0.04 -0.78 -0.55 8.40 7.12 2dlsA9 ALA 45 HA -0.02 0.06 0.43 -0.75 4.34 4.06 2dlsA9 ALA 45 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 2dlsA9 GLY 46 H -0.02 0.25 -0.24 -0.55 8.43 7.89 2dlsA9 GLY 46 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2dlsA9 GLY 46 HA3 -0.02 0.16 0.90 -0.51 4.01 4.53 2dlsA9 VAL 47 H -0.02 0.25 0.18 -0.55 8.24 8.09 2dlsA9 VAL 47 HA -0.04 0.17 0.86 -0.75 4.13 4.37 2dlsA9 VAL 47 HB -0.06 -0.15 -0.19 -0.04 2.12 1.69 2dlsA9 VAL 47 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 2dlsA9 VAL 47 HG23 -0.15 0.00 -0.20 -0.04 0.95 0.57 2dlsA9 LYS 48 H -0.01 0.20 0.07 -0.55 8.42 8.12 2dlsA9 LYS 48 HA 0.01 0.17 0.80 -0.75 4.32 4.55 2dlsA9 LYS 48 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 2dlsA9 LYS 48 HB3 0.00 0.05 -0.18 -0.04 1.79 1.61 2dlsA9 LYS 48 HG2 -0.01 -0.08 -0.09 -0.04 1.46 1.24 2dlsA9 LYS 48 HG3 0.00 0.12 -0.34 -0.04 1.46 1.21 2dlsA9 LYS 48 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 2dlsA9 LYS 48 HD3 -0.00 0.01 -0.13 -0.04 1.68 1.52 2dlsA9 LYS 48 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2dlsA9 LYS 48 HE3 -0.00 0.06 -0.11 -0.04 2.99 2.90 2dlsA9 GLU 49 H 0.02 0.13 0.07 -0.55 8.60 8.27 2dlsA9 GLU 49 HA 0.03 0.06 0.42 -0.75 4.29 4.04 2dlsA9 GLU 49 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2dlsA9 GLU 49 HB3 0.02 0.19 0.04 -0.04 1.99 2.20 2dlsA9 GLU 49 HG2 0.03 -0.10 -0.10 -0.04 2.34 2.13 2dlsA9 GLU 49 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 2dlsA9 GLY 50 H 0.01 0.21 0.30 -0.55 8.43 8.40 2dlsA9 GLY 50 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2dlsA9 GLY 50 HA3 0.00 0.19 0.86 -0.51 4.01 4.56 2dlsA9 ASP 51 H 0.01 -0.02 0.26 -0.55 8.40 8.10 2dlsA9 ASP 51 HA -0.00 0.24 0.99 -0.75 4.63 5.10 2dlsA9 ASP 51 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.72 2dlsA9 ASP 51 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 2dlsA9 ARG 52 H -0.00 0.20 0.21 -0.55 8.46 8.32 2dlsA9 ARG 52 HA 0.00 0.34 0.93 -0.75 4.34 4.85 2dlsA9 ARG 52 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 2dlsA9 ARG 52 HB3 -0.00 -0.07 0.12 -0.04 1.80 1.80 2dlsA9 ARG 52 HG2 0.00 0.05 -0.12 -0.04 1.67 1.56 2dlsA9 ARG 52 HG3 0.00 0.13 -0.05 -0.04 1.67 1.71 2dlsA9 ARG 52 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 2dlsA9 ARG 52 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 2dlsA9 ILE 53 H 0.01 0.41 0.10 -0.55 8.25 8.22 2dlsA9 ILE 53 HA -0.00 0.17 0.73 -0.75 4.18 4.32 2dlsA9 ILE 53 HB 0.03 0.03 0.04 -0.04 1.89 1.94 2dlsA9 ILE 53 HG12 -0.00 -0.03 -0.20 -0.04 1.49 1.22 2dlsA9 ILE 53 HG13 0.02 0.00 -0.27 -0.04 1.21 0.93 2dlsA9 ILE 53 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.66 2dlsA9 ILE 53 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.76 2dlsA9 ILE 54 H -0.00 0.49 0.25 -0.55 8.25 8.45 2dlsA9 ILE 54 HA 0.01 0.12 0.55 -0.75 4.18 4.10 2dlsA9 ILE 54 HB -0.00 -0.03 0.20 -0.04 1.89 2.02 2dlsA9 ILE 54 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 2dlsA9 ILE 54 HG13 -0.00 0.11 0.01 -0.04 1.21 1.29 2dlsA9 ILE 54 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 2dlsA9 ILE 54 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 2dlsA9 LYS 55 H -0.00 0.14 0.18 -0.55 8.42 8.19 2dlsA9 LYS 55 HA 0.01 0.13 0.92 -0.75 4.32 4.63 2dlsA9 LYS 55 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.72 2dlsA9 LYS 55 HB3 0.00 -0.01 -0.11 -0.04 1.79 1.62 2dlsA9 LYS 55 HG2 0.01 -0.12 -0.63 -0.04 1.46 0.67 2dlsA9 LYS 55 HG3 0.01 -0.01 -0.44 -0.04 1.46 0.98 2dlsA9 LYS 55 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 2dlsA9 LYS 55 HD3 0.01 0.10 -0.12 -0.04 1.68 1.62 2dlsA9 LYS 55 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2dlsA9 LYS 55 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2dlsA9 VAL 56 H 0.01 0.70 -0.02 -0.55 8.24 8.38 2dlsA9 VAL 56 HA 0.00 0.30 0.88 -0.75 4.13 4.56 2dlsA9 VAL 56 HB 0.01 0.05 0.07 -0.04 2.12 2.22 2dlsA9 VAL 56 HG13 0.01 0.01 -0.24 -0.04 0.97 0.70 2dlsA9 VAL 56 HG23 0.02 0.03 -0.42 -0.04 0.95 0.53 2dlsA9 ASN 57 H 0.01 0.71 0.20 -0.55 8.53 8.91 2dlsA9 ASN 57 HA 0.03 -0.01 0.37 -0.75 4.76 4.40 2dlsA9 ASN 57 HB2 0.02 -0.05 -0.08 -0.04 2.88 2.73 2dlsA9 ASN 57 HB3 0.02 0.16 0.20 -0.04 2.79 3.12 2dlsA9 ASN 57 HD21 0.03 -0.01 0.09 -0.04 7.03 7.09 2dlsA9 ASN 57 HD22 0.02 -0.02 0.26 -0.04 7.74 7.95 2dlsA9 GLY 58 H 0.01 0.06 -0.35 -0.55 8.43 7.61 2dlsA9 GLY 58 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2dlsA9 GLY 58 HA3 0.01 0.21 0.62 -0.51 4.01 4.35 2dlsA9 THR 59 H 0.01 0.48 -0.74 -0.55 8.28 7.48 2dlsA9 THR 59 HA 0.01 0.04 0.51 -0.75 4.39 4.20 2dlsA9 THR 59 HB 0.01 0.13 0.14 -0.04 4.32 4.56 2dlsA9 THR 59 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 2dlsA9 MET 60 H 0.01 0.21 0.21 -0.55 8.47 8.35 2dlsA9 MET 60 HA 0.01 0.04 0.68 -0.75 4.52 4.49 2dlsA9 MET 60 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 2dlsA9 MET 60 HB3 0.01 -0.01 0.19 -0.04 2.03 2.18 2dlsA9 MET 60 HG2 0.01 -0.14 -0.05 -0.04 2.63 2.40 2dlsA9 MET 60 HG3 0.00 0.01 -0.10 -0.04 2.56 2.44 2dlsA9 MET 60 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2dlsA9 VAL 61 H 0.01 0.41 0.25 -0.55 8.24 8.36 2dlsA9 VAL 61 HA 0.01 0.14 0.72 -0.75 4.13 4.25 2dlsA9 VAL 61 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 2dlsA9 VAL 61 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 2dlsA9 VAL 61 HG23 0.02 0.05 -0.11 -0.04 0.95 0.88 2dlsA9 THR 62 H 0.01 0.10 -0.39 -0.55 8.28 7.46 2dlsA9 THR 62 HA 0.01 0.12 0.46 -0.75 4.39 4.22 2dlsA9 THR 62 HB 0.01 0.00 0.02 -0.04 4.32 4.31 2dlsA9 THR 62 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 2dlsA9 ASN 63 H 0.01 0.10 -0.28 -0.55 8.53 7.81 2dlsA9 ASN 63 HA 0.01 0.19 0.92 -0.75 4.76 5.12 2dlsA9 ASN 63 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 2dlsA9 ASN 63 HB3 0.01 -0.00 0.11 -0.04 2.79 2.86 2dlsA9 ASN 63 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 2dlsA9 ASN 63 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 2dlsA9 SER 64 H 0.02 0.40 -0.02 -0.55 8.46 8.31 2dlsA9 SER 64 HA 0.01 0.11 0.64 -0.75 4.49 4.49 2dlsA9 SER 64 HB2 0.02 0.07 -0.11 -0.04 3.95 3.88 2dlsA9 SER 64 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 2dlsA9 SER 65 H 0.01 0.11 0.13 -0.55 8.46 8.17 2dlsA9 SER 65 HA 0.04 0.18 0.66 -0.75 4.49 4.61 2dlsA9 SER 65 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 2dlsA9 SER 65 HB3 -0.00 -0.15 0.04 -0.04 3.93 3.78 2dlsA9 HIS 66 H 0.12 0.17 0.18 -0.55 8.41 8.33 2dlsA9 HIS 66 HA -0.00 0.17 0.30 -0.75 4.63 4.34 2dlsA9 HIS 66 HB2 -0.01 0.14 -0.04 -0.04 3.26 3.32 2dlsA9 HIS 66 HB3 -0.01 -0.11 0.13 -0.04 3.20 3.17 2dlsA9 HIS 66 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.76 2dlsA9 HIS 66 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 2dlsA9 LEU 67 H -0.15 0.10 -0.05 -0.55 8.37 7.72 2dlsA9 LEU 67 HA -0.45 0.06 0.33 -0.75 4.35 3.53 2dlsA9 LEU 67 HB2 -0.15 0.03 0.11 -0.04 1.64 1.58 2dlsA9 LEU 67 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 2dlsA9 LEU 67 HG -0.09 0.01 -0.23 -0.04 1.64 1.28 2dlsA9 LEU 67 HD13 -0.10 0.01 0.01 -0.04 0.93 0.81 2dlsA9 LEU 67 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.78 2dlsA9 GLU 68 H -0.06 0.03 -0.40 -0.55 8.60 7.63 2dlsA9 GLU 68 HA -0.04 -0.00 0.33 -0.75 4.29 3.83 2dlsA9 GLU 68 HB2 -0.01 0.28 0.11 -0.04 2.09 2.43 2dlsA9 GLU 68 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.96 2dlsA9 GLU 68 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.22 2dlsA9 GLU 68 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 2dlsA9 VAL 69 H -0.01 0.52 -0.20 -0.55 8.24 8.00 2dlsA9 VAL 69 HA 0.01 0.01 0.35 -0.75 4.13 3.75 2dlsA9 VAL 69 HB 0.11 0.07 0.09 -0.04 2.12 2.35 2dlsA9 VAL 69 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 2dlsA9 VAL 69 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.87 2dlsA9 VAL 70 H -0.08 0.39 -0.14 -0.55 8.24 7.86 2dlsA9 VAL 70 HA -0.02 -0.01 0.32 -0.75 4.13 3.67 2dlsA9 VAL 70 HB -0.12 0.13 0.19 -0.04 2.12 2.28 2dlsA9 VAL 70 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2dlsA9 VAL 70 HG23 -0.23 -0.02 -0.03 -0.04 0.95 0.62 2dlsA9 LYS 71 H -0.05 0.38 -0.10 -0.55 8.42 8.09 2dlsA9 LYS 71 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 2dlsA9 LYS 71 HB2 -0.02 0.20 0.14 -0.04 1.87 2.15 2dlsA9 LYS 71 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 2dlsA9 LYS 71 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 2dlsA9 LYS 71 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 2dlsA9 LYS 71 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 2dlsA9 LYS 71 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2dlsA9 LYS 71 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2dlsA9 LYS 71 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 2dlsA9 LEU 72 H -0.01 0.33 -0.33 -0.55 8.37 7.82 2dlsA9 LEU 72 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2dlsA9 LEU 72 HB2 0.01 0.24 0.16 -0.04 1.64 2.01 2dlsA9 LEU 72 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 2dlsA9 LEU 72 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 2dlsA9 LEU 72 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2dlsA9 LEU 72 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 2dlsA9 ILE 73 H -0.00 0.41 -0.16 -0.55 8.25 7.95 2dlsA9 ILE 73 HA -0.02 0.02 0.36 -0.75 4.18 3.78 2dlsA9 ILE 73 HB -0.02 0.05 0.10 -0.04 1.89 1.97 2dlsA9 ILE 73 HG12 0.00 -0.09 -0.11 -0.04 1.49 1.25 2dlsA9 ILE 73 HG13 0.01 0.09 -0.05 -0.04 1.21 1.22 2dlsA9 ILE 73 HG23 -0.24 -0.03 -0.14 -0.04 0.93 0.48 2dlsA9 ILE 73 HD13 0.05 -0.05 -0.21 -0.04 0.88 0.64 2dlsA9 LYS 74 H 0.02 0.61 -0.06 -0.55 8.42 8.43 2dlsA9 LYS 74 HA 0.13 -0.07 0.29 -0.75 4.32 3.91 2dlsA9 LYS 74 HB2 0.02 0.17 0.15 -0.04 1.87 2.18 2dlsA9 LYS 74 HB3 0.03 -0.08 -0.03 -0.04 1.79 1.67 2dlsA9 LYS 74 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 2dlsA9 LYS 74 HG3 0.01 -0.09 -0.11 -0.04 1.46 1.22 2dlsA9 LYS 74 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2dlsA9 LYS 74 HD3 0.07 0.01 -0.01 -0.04 1.68 1.72 2dlsA9 LYS 74 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dlsA9 LYS 74 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 2dlsA9 SER 75 H 0.02 0.43 -0.25 -0.55 8.46 8.12 2dlsA9 SER 75 HA 0.01 -0.09 0.52 -0.75 4.49 4.18 2dlsA9 SER 75 HB2 0.00 -0.09 0.07 -0.04 3.95 3.89 2dlsA9 SER 75 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 2dlsA9 GLY 76 H 0.00 0.06 0.16 -0.55 8.43 8.11 2dlsA9 GLY 76 HA2 -0.09 -0.17 0.41 -0.51 4.01 3.65 2dlsA9 GLY 76 HA3 -0.07 0.31 0.90 -0.51 4.01 4.65 2dlsA9 ALA 77 H -0.19 0.07 0.17 -0.55 8.40 7.90 2dlsA9 ALA 77 HA 0.02 0.05 0.44 -0.75 4.34 4.09 2dlsA9 ALA 77 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 2dlsA9 TYR 78 H -0.62 0.04 -0.07 -0.55 8.29 7.08 2dlsA9 TYR 78 HA 0.29 0.27 1.02 -0.75 4.56 5.38 2dlsA9 TYR 78 HB2 0.07 -0.04 -0.18 -0.04 3.06 2.87 2dlsA9 TYR 78 HB3 0.11 -0.11 -0.09 -0.04 2.98 2.85 2dlsA9 TYR 78 HD2 0.04 -0.01 -0.23 -0.04 7.15 6.91 2dlsA9 TYR 78 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2dlsA9 VAL 79 H 0.16 0.35 0.21 -0.55 8.24 8.41 2dlsA9 VAL 79 HA 0.08 0.18 0.88 -0.75 4.13 4.52 2dlsA9 VAL 79 HB -0.07 0.24 -0.16 -0.04 2.12 2.08 2dlsA9 VAL 79 HG13 -0.22 -0.03 0.02 -0.04 0.97 0.70 2dlsA9 VAL 79 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.64 2dlsA9 ALA 80 H 0.07 0.18 0.10 -0.55 8.40 8.20 2dlsA9 ALA 80 HA -0.00 0.25 0.73 -0.75 4.34 4.57 2dlsA9 ALA 80 HB3 0.03 -0.03 0.02 -0.04 1.41 1.39 2dlsA9 LEU 81 H -0.06 0.72 0.45 -0.55 8.37 8.93 2dlsA9 LEU 81 HA -0.03 0.21 0.90 -0.75 4.35 4.67 2dlsA9 LEU 81 HB2 -0.13 0.01 0.09 -0.04 1.64 1.58 2dlsA9 LEU 81 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.44 2dlsA9 LEU 81 HG -0.15 0.09 -0.14 -0.04 1.64 1.40 2dlsA9 LEU 81 HD13 -0.43 -0.02 -0.10 -0.04 0.93 0.35 2dlsA9 LEU 81 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 2dlsA9 THR 82 H -0.02 0.42 0.23 -0.55 8.28 8.36 2dlsA9 THR 82 HA -0.02 0.41 1.06 -0.75 4.39 5.08 2dlsA9 THR 82 HB -0.01 -0.38 0.34 -0.04 4.32 4.23 2dlsA9 THR 82 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.08 2dlsA9 LEU 83 H -0.03 0.29 0.08 -0.55 8.37 8.16 2dlsA9 LEU 83 HA -0.02 0.31 0.87 -0.75 4.35 4.76 2dlsA9 LEU 83 HB2 -0.03 0.01 0.06 -0.04 1.64 1.65 2dlsA9 LEU 83 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.56 2dlsA9 LEU 83 HG -0.05 -0.01 -0.20 -0.04 1.64 1.34 2dlsA9 LEU 83 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 2dlsA9 LEU 83 HD23 -0.05 -0.00 -0.29 -0.04 0.89 0.51 2dlsA9 LEU 84 H -0.01 0.30 0.27 -0.55 8.37 8.38 2dlsA9 LEU 84 HA -0.01 0.17 0.93 -0.75 4.35 4.68 2dlsA9 LEU 84 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2dlsA9 LEU 84 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.63 2dlsA9 LEU 84 HG -0.01 0.13 -0.87 -0.04 1.64 0.85 2dlsA9 LEU 84 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.68 2dlsA9 LEU 84 HD23 -0.00 -0.01 -0.56 -0.04 0.89 0.28 2dlsA9 GLY 85 H -0.01 0.47 0.14 -0.55 8.43 8.48 2dlsA9 GLY 85 HA2 -0.01 0.13 0.85 -0.51 4.01 4.48 2dlsA9 GLY 85 HA3 -0.01 0.03 0.25 -0.51 4.01 3.78 2dlsA9 SER 86 H -0.00 0.22 0.10 -0.55 8.46 8.23 2dlsA9 SER 86 HA -0.00 0.21 0.53 -0.75 4.49 4.47 2dlsA9 SER 86 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2dlsA9 SER 86 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.96 2dlsA9 SER 87 H -0.00 0.09 -0.11 -0.55 8.46 7.89 2dlsA9 SER 87 HA -0.00 0.18 0.95 -0.75 4.49 4.86 2dlsA9 SER 87 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.82 2dlsA9 SER 87 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 2dlsA9 SER 88 H -0.00 0.17 0.07 -0.55 8.46 8.14 2dlsA9 SER 88 HA -0.00 0.07 0.57 -0.75 4.49 4.37 2dlsA9 SER 88 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2dlsA9 SER 88 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 2dlsA9 GLY 89 H -0.00 0.09 0.11 -0.55 8.43 8.08 2dlsA9 GLY 89 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2dlsA9 GLY 89 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 2dlsA9 PRO 90 HA -0.00 0.10 0.38 -0.51 4.44 4.40 2dlsA9 PRO 90 HB2 -0.00 0.01 0.12 -0.04 2.28 2.37 2dlsA9 PRO 90 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2dlsA9 PRO 90 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2dlsA9 PRO 90 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2dlsA9 PRO 90 HD2 -0.00 0.08 0.17 -0.04 3.68 3.88 2dlsA9 PRO 90 HD3 -0.00 0.06 0.17 -0.04 3.65 3.84 2dlsA9 SER 91 H -0.00 0.38 0.32 -0.55 8.46 8.61 2dlsA9 SER 91 HA -0.00 0.13 0.85 -0.75 4.49 4.72 2dlsA9 SER 91 HB2 -0.00 -0.02 -0.04 -0.04 3.95 3.85 2dlsA9 SER 91 HB3 -0.00 -0.02 -0.25 -0.04 3.93 3.62 2dlsA9 SER 92 H -0.00 0.17 0.06 -0.55 8.46 8.14 2dlsA9 SER 92 HA -0.00 0.14 0.85 -0.75 4.49 4.73 2dlsA9 SER 92 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2dlsA9 SER 92 HB3 0.00 -0.00 0.20 -0.04 3.93 4.08 2dlsA9 GLY 93 H -0.00 0.24 -0.04 -0.55 8.43 8.09 2dlsA9 GLY 93 HA2 -0.00 0.04 0.15 -0.51 4.01 3.70 2dlsA9 GLY 93 HA3 -0.00 0.25 0.75 -0.51 4.01 4.50