============================================================================= 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 20.054 6.490 -1.404 -99.200 -91.000 PHE 21 1.000 9.506 3.581 -3.120 -99.200 -91.000 PHE 23 1.000 4.705 2.541 -0.247 -99.200 -91.000 HIS 66 0.900 5.624 -7.204 2.555 -99.200 -91.000 TYR 78 0.840 8.525 7.236 -11.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA11 GLY 1 HA2 0.00 -0.05 0.10 -0.51 4.01 3.56 2dlsA11 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 2dlsA11 SER 2 H 0.00 0.06 0.04 -0.55 8.46 8.02 2dlsA11 SER 2 HA 0.00 0.00 0.45 -0.75 4.49 4.19 2dlsA11 SER 2 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2dlsA11 SER 2 HB3 0.00 0.09 -0.09 -0.04 3.93 3.89 2dlsA11 SER 3 H 0.00 0.09 0.16 -0.55 8.46 8.17 2dlsA11 SER 3 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2dlsA11 SER 3 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 2dlsA11 SER 3 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2dlsA11 GLY 4 H 0.00 0.12 0.23 -0.55 8.43 8.23 2dlsA11 GLY 4 HA2 0.00 -0.12 0.39 -0.51 4.01 3.77 2dlsA11 GLY 4 HA3 0.00 0.22 0.87 -0.51 4.01 4.59 2dlsA11 SER 5 H 0.00 0.05 0.14 -0.55 8.46 8.10 2dlsA11 SER 5 HA 0.00 0.08 0.46 -0.75 4.49 4.27 2dlsA11 SER 5 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2dlsA11 SER 5 HB3 0.00 0.03 -0.09 -0.04 3.93 3.83 2dlsA11 SER 6 H 0.00 0.12 0.13 -0.55 8.46 8.16 2dlsA11 SER 6 HA 0.00 0.15 0.78 -0.75 4.49 4.66 2dlsA11 SER 6 HB2 0.00 -0.04 0.22 -0.04 3.95 4.09 2dlsA11 SER 6 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2dlsA11 GLY 7 H -0.00 0.22 0.02 -0.55 8.43 8.12 2dlsA11 GLY 7 HA2 -0.00 0.10 0.48 -0.51 4.01 4.08 2dlsA11 GLY 7 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 2dlsA11 VAL 8 H -0.00 0.08 0.14 -0.55 8.24 7.91 2dlsA11 VAL 8 HA -0.00 0.14 0.67 -0.75 4.13 4.18 2dlsA11 VAL 8 HB -0.00 0.00 0.10 -0.04 2.12 2.18 2dlsA11 VAL 8 HG13 -0.00 -0.02 0.09 -0.04 0.97 1.00 2dlsA11 VAL 8 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 2dlsA11 GLN 9 H -0.00 0.21 0.22 -0.55 8.47 8.35 2dlsA11 GLN 9 HA -0.01 0.30 1.10 -0.75 4.36 4.99 2dlsA11 GLN 9 HB2 -0.01 0.03 -0.26 -0.04 2.15 1.88 2dlsA11 GLN 9 HB3 -0.00 -0.00 -0.25 -0.04 2.02 1.72 2dlsA11 GLN 9 HG2 -0.00 -0.03 -0.23 -0.04 2.40 2.09 2dlsA11 GLN 9 HG3 -0.00 -0.04 -0.14 -0.04 2.39 2.17 2dlsA11 GLN 9 HE21 -0.00 -0.05 -0.13 -0.04 6.97 6.75 2dlsA11 GLN 9 HE22 -0.00 0.14 -0.02 -0.04 7.69 7.77 2dlsA11 ARG 10 H -0.01 0.65 0.28 -0.55 8.46 8.83 2dlsA11 ARG 10 HA -0.01 0.15 0.97 -0.75 4.34 4.69 2dlsA11 ARG 10 HB2 -0.01 -0.01 -0.10 -0.04 1.90 1.74 2dlsA11 ARG 10 HB3 -0.02 0.00 0.03 -0.04 1.80 1.78 2dlsA11 ARG 10 HG2 -0.02 0.15 -0.02 -0.04 1.67 1.74 2dlsA11 ARG 10 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2dlsA11 ARG 10 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.09 2dlsA11 ARG 10 HD3 -0.02 0.05 -0.09 -0.04 3.22 3.12 2dlsA11 CYS 11 H -0.01 0.14 0.16 -0.55 8.50 8.24 2dlsA11 CYS 11 HA -0.02 0.20 0.77 -0.75 4.58 4.78 2dlsA11 CYS 11 HB2 -0.01 -0.03 -0.06 -0.04 2.97 2.83 2dlsA11 CYS 11 HB3 -0.01 -0.01 -0.00 -0.04 2.97 2.91 2dlsA11 VAL 12 H -0.03 0.59 0.30 -0.55 8.24 8.55 2dlsA11 VAL 12 HA -0.03 0.12 0.80 -0.75 4.13 4.26 2dlsA11 VAL 12 HB -0.04 0.08 -0.20 -0.04 2.12 1.93 2dlsA11 VAL 12 HG13 -0.06 0.03 0.02 -0.04 0.97 0.92 2dlsA11 VAL 12 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 2dlsA11 ILE 13 H -0.04 0.21 0.14 -0.55 8.25 8.00 2dlsA11 ILE 13 HA 0.02 0.20 0.78 -0.75 4.18 4.43 2dlsA11 ILE 13 HB -0.12 0.04 0.06 -0.04 1.89 1.84 2dlsA11 ILE 13 HG12 0.01 -0.04 -0.15 -0.04 1.49 1.26 2dlsA11 ILE 13 HG13 -0.04 -0.06 -0.17 -0.04 1.21 0.91 2dlsA11 ILE 13 HG23 -0.19 -0.02 -0.26 -0.04 0.93 0.42 2dlsA11 ILE 13 HD13 -0.13 0.02 -0.07 -0.04 0.88 0.65 2dlsA11 ILE 14 H 0.12 0.33 0.21 -0.55 8.25 8.36 2dlsA11 ILE 14 HA 0.06 0.20 0.92 -0.75 4.18 4.60 2dlsA11 ILE 14 HB 0.13 0.01 0.09 -0.04 1.89 2.08 2dlsA11 ILE 14 HG12 -0.03 0.10 -0.09 -0.04 1.49 1.42 2dlsA11 ILE 14 HG13 -0.05 -0.04 -0.66 -0.04 1.21 0.42 2dlsA11 ILE 14 HG23 0.21 0.02 -0.34 -0.04 0.93 0.78 2dlsA11 ILE 14 HD13 -0.33 -0.03 -0.07 -0.04 0.88 0.41 2dlsA11 GLN 15 H 0.06 0.19 0.13 -0.55 8.47 8.31 2dlsA11 GLN 15 HA 0.09 0.31 1.04 -0.75 4.36 5.05 2dlsA11 GLN 15 HB2 0.05 0.08 0.02 -0.04 2.15 2.26 2dlsA11 GLN 15 HB3 0.14 -0.09 -0.05 -0.04 2.02 1.98 2dlsA11 GLN 15 HG2 -0.03 0.01 -0.15 -0.04 2.40 2.19 2dlsA11 GLN 15 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.31 2dlsA11 GLN 15 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 2dlsA11 GLN 15 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2dlsA11 LYS 16 H -0.47 0.68 0.35 -0.55 8.42 8.43 2dlsA11 LYS 16 HA -0.59 0.05 0.48 -0.75 4.32 3.50 2dlsA11 LYS 16 HB2 -0.40 -0.26 -0.22 -0.04 1.87 0.94 2dlsA11 LYS 16 HB3 -1.67 0.07 -0.05 -0.04 1.79 0.10 2dlsA11 LYS 16 HG2 -0.40 0.41 0.21 -0.04 1.46 1.64 2dlsA11 LYS 16 HG3 -0.28 -0.11 0.06 -0.04 1.46 1.09 2dlsA11 LYS 16 HD2 -0.16 -0.23 -0.11 -0.04 1.69 1.14 2dlsA11 LYS 16 HD3 -0.08 0.15 -0.08 -0.04 1.68 1.63 2dlsA11 LYS 16 HE2 -0.17 -0.06 0.00 -0.04 2.99 2.73 2dlsA11 LYS 16 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.76 2dlsA11 ASP 17 H -0.14 0.81 0.22 -0.55 8.40 8.73 2dlsA11 ASP 17 HA -0.10 0.11 0.96 -0.75 4.63 4.85 2dlsA11 ASP 17 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 2dlsA11 ASP 17 HB3 -0.03 -0.00 0.00 -0.04 2.70 2.63 2dlsA11 GLN 18 H -0.11 0.18 0.11 -0.55 8.47 8.10 2dlsA11 GLN 18 HA 0.01 0.03 0.31 -0.75 4.36 3.96 2dlsA11 GLN 18 HB2 0.02 -0.04 -0.28 -0.04 2.15 1.80 2dlsA11 GLN 18 HB3 0.05 0.17 0.29 -0.04 2.02 2.48 2dlsA11 GLN 18 HG2 0.05 0.01 0.03 -0.04 2.40 2.45 2dlsA11 GLN 18 HG3 0.13 0.01 0.12 -0.04 2.39 2.61 2dlsA11 GLN 18 HE21 0.08 0.01 0.01 -0.04 6.97 7.02 2dlsA11 GLN 18 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 2dlsA11 HIS 19 H -0.25 0.03 -0.18 -0.55 8.41 7.47 2dlsA11 HIS 19 HA -0.03 0.01 0.20 -0.75 4.63 4.06 2dlsA11 HIS 19 HB2 -0.00 0.25 0.26 -0.04 3.26 3.73 2dlsA11 HIS 19 HB3 -0.00 -0.03 0.14 -0.04 3.20 3.27 2dlsA11 HIS 19 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 2dlsA11 HIS 19 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2dlsA11 GLY 20 H -0.06 -0.00 -0.43 -0.55 8.43 7.39 2dlsA11 GLY 20 HA2 0.10 0.02 0.43 -0.51 4.01 4.06 2dlsA11 GLY 20 HA3 0.06 0.15 0.17 -0.51 4.01 3.87 2dlsA11 PHE 21 H 0.32 0.19 0.07 -0.55 8.34 8.37 2dlsA11 PHE 21 HA 0.10 0.12 0.57 -0.75 4.62 4.65 2dlsA11 PHE 21 HB2 -0.12 0.01 0.16 -0.04 3.15 3.15 2dlsA11 PHE 21 HB3 0.30 -0.09 -0.00 -0.04 3.06 3.23 2dlsA11 PHE 21 HD2 0.19 -0.11 -0.13 -0.04 7.28 7.20 2dlsA11 PHE 21 HE2 0.10 0.15 -0.05 -0.04 7.38 7.54 2dlsA11 PHE 21 HZ 0.06 0.46 -0.17 -0.04 7.32 7.63 2dlsA11 GLY 22 H 0.12 0.20 0.01 -0.55 8.43 8.22 2dlsA11 GLY 22 HA2 0.08 0.10 0.31 -0.51 4.01 3.98 2dlsA11 GLY 22 HA3 0.14 0.09 0.94 -0.51 4.01 4.67 2dlsA11 PHE 23 H 0.41 0.09 -0.09 -0.55 8.34 8.19 2dlsA11 PHE 23 HA 0.04 0.10 0.70 -0.75 4.62 4.71 2dlsA11 PHE 23 HB2 0.03 0.16 0.11 -0.04 3.15 3.41 2dlsA11 PHE 23 HB3 0.06 -0.15 0.11 -0.04 3.06 3.04 2dlsA11 PHE 23 HD2 0.09 -0.01 -0.15 -0.04 7.28 7.16 2dlsA11 PHE 23 HE2 -0.10 0.05 -0.13 -0.04 7.38 7.16 2dlsA11 PHE 23 HZ -0.29 0.08 -0.10 -0.04 7.32 6.97 2dlsA11 THR 24 H 0.11 0.37 0.32 -0.55 8.28 8.53 2dlsA11 THR 24 HA -0.16 0.21 0.92 -0.75 4.39 4.61 2dlsA11 THR 24 HB -0.02 0.05 0.13 -0.04 4.32 4.44 2dlsA11 THR 24 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 2dlsA11 VAL 25 H 0.02 0.25 0.23 -0.55 8.24 8.19 2dlsA11 VAL 25 HA 0.06 0.15 0.85 -0.75 4.13 4.43 2dlsA11 VAL 25 HB 0.16 0.00 0.01 -0.04 2.12 2.25 2dlsA11 VAL 25 HG13 0.22 0.03 -0.36 -0.04 0.97 0.81 2dlsA11 VAL 25 HG23 0.19 0.00 -0.15 -0.04 0.95 0.96 2dlsA11 SER 26 H 0.01 0.38 0.25 -0.55 8.46 8.56 2dlsA11 SER 26 HA -0.43 0.01 0.53 -0.75 4.49 3.84 2dlsA11 SER 26 HB2 -0.16 0.12 -0.19 -0.04 3.95 3.68 2dlsA11 SER 26 HB3 -0.08 0.02 -0.03 -0.04 3.93 3.79 2dlsA11 GLY 27 H -0.09 0.05 0.09 -0.55 8.43 7.94 2dlsA11 GLY 27 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.81 2dlsA11 GLY 27 HA3 0.01 0.45 0.85 -0.51 4.01 4.81 2dlsA11 ASP 28 H 0.01 0.10 0.13 -0.55 8.40 8.09 2dlsA11 ASP 28 HA 0.04 -0.13 0.65 -0.75 4.63 4.44 2dlsA11 ASP 28 HB2 0.01 -0.08 0.22 -0.04 2.71 2.82 2dlsA11 ASP 28 HB3 0.02 0.05 0.09 -0.04 2.70 2.81 2dlsA11 ARG 29 H 0.01 -0.07 0.09 -0.55 8.46 7.94 2dlsA11 ARG 29 HA 0.01 0.32 0.50 -0.75 4.34 4.42 2dlsA11 ARG 29 HB2 0.01 -0.15 0.24 -0.04 1.90 1.96 2dlsA11 ARG 29 HB3 0.01 0.13 0.11 -0.04 1.80 2.00 2dlsA11 ARG 29 HG2 0.01 0.05 0.10 -0.04 1.67 1.79 2dlsA11 ARG 29 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 2dlsA11 ARG 29 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 2dlsA11 ARG 29 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 2dlsA11 ILE 30 H 0.01 -0.06 0.06 -0.55 8.25 7.71 2dlsA11 ILE 30 HA 0.02 0.28 0.68 -0.75 4.18 4.40 2dlsA11 ILE 30 HB 0.01 0.05 -0.03 -0.04 1.89 1.88 2dlsA11 ILE 30 HG12 0.01 0.01 0.00 -0.04 1.49 1.48 2dlsA11 ILE 30 HG13 0.01 -0.14 0.13 -0.04 1.21 1.17 2dlsA11 ILE 30 HG23 0.01 0.03 0.00 -0.04 0.93 0.93 2dlsA11 ILE 30 HD13 0.01 0.00 -0.30 -0.04 0.88 0.55 2dlsA11 VAL 31 H 0.02 0.31 0.09 -0.55 8.24 8.12 2dlsA11 VAL 31 HA 0.04 0.14 0.71 -0.75 4.13 4.27 2dlsA11 VAL 31 HB 0.04 0.06 0.06 -0.04 2.12 2.24 2dlsA11 VAL 31 HG13 0.09 -0.04 -0.18 -0.04 0.97 0.80 2dlsA11 VAL 31 HG23 0.06 0.08 -0.26 -0.04 0.95 0.79 2dlsA11 LEU 32 H 0.03 0.38 0.23 -0.55 8.37 8.46 2dlsA11 LEU 32 HA 0.03 0.27 0.92 -0.75 4.35 4.82 2dlsA11 LEU 32 HB2 0.01 0.06 0.01 -0.04 1.64 1.69 2dlsA11 LEU 32 HB3 0.02 -0.02 -0.14 -0.04 1.64 1.46 2dlsA11 LEU 32 HG 0.01 0.05 -0.38 -0.04 1.64 1.28 2dlsA11 LEU 32 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2dlsA11 LEU 32 HD23 0.01 0.00 -0.45 -0.04 0.89 0.41 2dlsA11 VAL 33 H 0.03 0.28 0.18 -0.55 8.24 8.18 2dlsA11 VAL 33 HA 0.10 0.18 0.65 -0.75 4.13 4.31 2dlsA11 VAL 33 HB 0.04 -0.18 0.21 -0.04 2.12 2.15 2dlsA11 VAL 33 HG13 0.10 0.00 -0.33 -0.04 0.97 0.70 2dlsA11 VAL 33 HG23 0.04 0.07 0.04 -0.04 0.95 1.06 2dlsA11 GLN 34 H 0.06 0.36 0.23 -0.55 8.47 8.58 2dlsA11 GLN 34 HA 0.02 0.10 0.48 -0.75 4.36 4.20 2dlsA11 GLN 34 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.09 2dlsA11 GLN 34 HB3 0.02 -0.08 -0.02 -0.04 2.02 1.90 2dlsA11 GLN 34 HG2 0.01 0.00 -0.16 -0.04 2.40 2.21 2dlsA11 GLN 34 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.34 2dlsA11 GLN 34 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.80 2dlsA11 GLN 34 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.59 2dlsA11 SER 35 H 0.06 0.20 0.11 -0.55 8.46 8.29 2dlsA11 SER 35 HA 0.04 0.16 0.54 -0.75 4.49 4.47 2dlsA11 SER 35 HB2 0.03 -0.05 -0.10 -0.04 3.95 3.79 2dlsA11 SER 35 HB3 0.04 0.00 -0.04 -0.04 3.93 3.89 2dlsA11 VAL 36 H 0.05 0.26 0.03 -0.55 8.24 8.03 2dlsA11 VAL 36 HA 0.13 0.05 0.89 -0.75 4.13 4.45 2dlsA11 VAL 36 HB 0.05 0.03 0.07 -0.04 2.12 2.22 2dlsA11 VAL 36 HG13 0.06 0.00 -0.15 -0.04 0.97 0.84 2dlsA11 VAL 36 HG23 0.06 -0.02 -0.53 -0.04 0.95 0.41 2dlsA11 ARG 37 H 0.11 0.12 -0.15 -0.55 8.46 7.99 2dlsA11 ARG 37 HA 0.05 0.14 0.31 -0.75 4.34 4.09 2dlsA11 ARG 37 HB2 0.08 0.08 0.10 -0.04 1.90 2.12 2dlsA11 ARG 37 HB3 0.08 -0.27 0.09 -0.04 1.80 1.66 2dlsA11 ARG 37 HG2 0.05 0.01 -0.04 -0.04 1.67 1.65 2dlsA11 ARG 37 HG3 0.04 0.12 -0.23 -0.04 1.67 1.56 2dlsA11 ARG 37 HD2 0.03 0.06 -0.01 -0.04 3.22 3.27 2dlsA11 ARG 37 HD3 0.04 -0.00 0.05 -0.04 3.22 3.27 2dlsA11 PRO 38 HA 0.03 0.10 0.50 -0.51 4.44 4.55 2dlsA11 PRO 38 HB2 0.02 0.06 0.17 -0.04 2.28 2.48 2dlsA11 PRO 38 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2dlsA11 PRO 38 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 2dlsA11 PRO 38 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2dlsA11 PRO 38 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 2dlsA11 PRO 38 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 2dlsA11 GLY 39 H 0.03 0.27 0.30 -0.55 8.43 8.49 2dlsA11 GLY 39 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 2dlsA11 GLY 39 HA3 0.02 0.15 0.60 -0.51 4.01 4.27 2dlsA11 GLY 40 H 0.04 0.15 -0.26 -0.55 8.43 7.81 2dlsA11 GLY 40 HA2 0.03 0.26 0.50 -0.51 4.01 4.29 2dlsA11 GLY 40 HA3 0.06 -0.11 0.35 -0.51 4.01 3.80 2dlsA11 ALA 41 H 0.10 0.16 0.26 -0.55 8.40 8.37 2dlsA11 ALA 41 HA 0.03 0.25 0.86 -0.75 4.34 4.72 2dlsA11 ALA 41 HB3 0.07 0.08 0.19 -0.04 1.41 1.71 2dlsA11 ALA 42 H 0.15 0.02 0.12 -0.55 8.40 8.14 2dlsA11 ALA 42 HA -0.00 0.19 0.46 -0.75 4.34 4.23 2dlsA11 ALA 42 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2dlsA11 MET 43 H 0.06 0.00 -0.14 -0.55 8.47 7.85 2dlsA11 MET 43 HA 0.02 0.18 0.37 -0.75 4.52 4.34 2dlsA11 MET 43 HB2 0.04 0.20 0.14 -0.04 2.15 2.48 2dlsA11 MET 43 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.97 2dlsA11 MET 43 HG2 0.02 -0.12 0.08 -0.04 2.63 2.57 2dlsA11 MET 43 HG3 0.01 0.08 -0.13 -0.04 2.56 2.48 2dlsA11 MET 43 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 2dlsA11 LYS 44 H 0.02 0.08 -0.59 -0.55 8.42 7.38 2dlsA11 LYS 44 HA 0.00 0.04 0.29 -0.75 4.32 3.90 2dlsA11 LYS 44 HB2 0.01 0.12 0.04 -0.04 1.87 2.00 2dlsA11 LYS 44 HB3 -0.00 -0.00 -0.03 -0.04 1.79 1.72 2dlsA11 LYS 44 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.34 2dlsA11 LYS 44 HG3 0.01 0.30 -0.03 -0.04 1.46 1.71 2dlsA11 LYS 44 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.62 2dlsA11 LYS 44 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2dlsA11 LYS 44 HE2 -0.00 -0.07 0.03 -0.04 2.99 2.90 2dlsA11 LYS 44 HE3 0.01 0.29 0.10 -0.04 2.99 3.35 2dlsA11 ALA 45 H -0.00 0.20 -0.37 -0.55 8.40 7.68 2dlsA11 ALA 45 HA -0.02 0.02 0.41 -0.75 4.34 3.99 2dlsA11 ALA 45 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2dlsA11 GLY 46 H -0.01 0.24 -0.37 -0.55 8.43 7.75 2dlsA11 GLY 46 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 2dlsA11 GLY 46 HA3 -0.01 0.15 0.86 -0.51 4.01 4.49 2dlsA11 VAL 47 H -0.02 0.18 0.06 -0.55 8.24 7.91 2dlsA11 VAL 47 HA -0.03 0.19 0.81 -0.75 4.13 4.35 2dlsA11 VAL 47 HB -0.06 -0.12 -0.12 -0.04 2.12 1.79 2dlsA11 VAL 47 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 2dlsA11 VAL 47 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.65 2dlsA11 LYS 48 H -0.01 0.21 0.07 -0.55 8.42 8.14 2dlsA11 LYS 48 HA 0.01 0.14 0.75 -0.75 4.32 4.47 2dlsA11 LYS 48 HB2 0.00 0.04 -0.07 -0.04 1.87 1.79 2dlsA11 LYS 48 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 2dlsA11 LYS 48 HG2 0.00 0.03 -0.65 -0.04 1.46 0.80 2dlsA11 LYS 48 HG3 0.00 0.02 -0.14 -0.04 1.46 1.30 2dlsA11 LYS 48 HD2 0.01 -0.05 0.07 -0.04 1.69 1.69 2dlsA11 LYS 48 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 2dlsA11 LYS 48 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2dlsA11 LYS 48 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2dlsA11 GLU 49 H 0.02 0.10 0.06 -0.55 8.60 8.24 2dlsA11 GLU 49 HA 0.03 0.07 0.34 -0.75 4.29 3.97 2dlsA11 GLU 49 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 2dlsA11 GLU 49 HB3 0.02 0.08 0.01 -0.04 1.99 2.06 2dlsA11 GLU 49 HG2 0.03 0.23 -0.41 -0.04 2.34 2.15 2dlsA11 GLU 49 HG3 0.03 -0.19 -0.08 -0.04 2.34 2.07 2dlsA11 GLY 50 H 0.02 0.37 0.22 -0.55 8.43 8.49 2dlsA11 GLY 50 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2dlsA11 GLY 50 HA3 0.01 0.12 0.65 -0.51 4.01 4.28 2dlsA11 ASP 51 H 0.01 0.03 0.10 -0.55 8.40 7.99 2dlsA11 ASP 51 HA 0.00 0.23 0.91 -0.75 4.63 5.02 2dlsA11 ASP 51 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 2dlsA11 ASP 51 HB3 -0.01 -0.04 -0.07 -0.04 2.70 2.54 2dlsA11 ARG 52 H 0.00 0.31 0.09 -0.55 8.46 8.31 2dlsA11 ARG 52 HA 0.01 0.24 0.78 -0.75 4.34 4.62 2dlsA11 ARG 52 HB2 0.01 -0.05 0.05 -0.04 1.90 1.86 2dlsA11 ARG 52 HB3 0.00 0.02 0.16 -0.04 1.80 1.95 2dlsA11 ARG 52 HG2 0.01 0.11 -0.16 -0.04 1.67 1.59 2dlsA11 ARG 52 HG3 0.01 -0.01 -0.17 -0.04 1.67 1.47 2dlsA11 ARG 52 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2dlsA11 ARG 52 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 2dlsA11 ILE 53 H 0.02 0.36 0.26 -0.55 8.25 8.34 2dlsA11 ILE 53 HA -0.00 0.08 0.38 -0.75 4.18 3.89 2dlsA11 ILE 53 HB 0.02 0.03 0.01 -0.04 1.89 1.91 2dlsA11 ILE 53 HG12 -0.03 -0.06 -0.16 -0.04 1.49 1.19 2dlsA11 ILE 53 HG13 0.00 0.08 -0.05 -0.04 1.21 1.20 2dlsA11 ILE 53 HG23 -0.00 -0.07 -0.15 -0.04 0.93 0.67 2dlsA11 ILE 53 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 2dlsA11 ILE 54 H -0.00 0.55 0.35 -0.55 8.25 8.60 2dlsA11 ILE 54 HA 0.00 0.18 0.75 -0.75 4.18 4.36 2dlsA11 ILE 54 HB -0.00 -0.09 0.09 -0.04 1.89 1.86 2dlsA11 ILE 54 HG12 -0.00 0.21 0.14 -0.04 1.49 1.80 2dlsA11 ILE 54 HG13 -0.00 -0.05 -0.07 -0.04 1.21 1.05 2dlsA11 ILE 54 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2dlsA11 ILE 54 HD13 0.00 0.02 -0.13 -0.04 0.88 0.74 2dlsA11 LYS 55 H -0.00 0.10 0.22 -0.55 8.42 8.19 2dlsA11 LYS 55 HA 0.00 0.15 0.88 -0.75 4.32 4.60 2dlsA11 LYS 55 HB2 0.00 0.03 -0.12 -0.04 1.87 1.74 2dlsA11 LYS 55 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.64 2dlsA11 LYS 55 HG2 0.01 -0.20 -0.33 -0.04 1.46 0.90 2dlsA11 LYS 55 HG3 0.00 0.05 -0.36 -0.04 1.46 1.11 2dlsA11 LYS 55 HD2 0.01 0.10 -0.09 -0.04 1.69 1.67 2dlsA11 LYS 55 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 2dlsA11 LYS 55 HE2 0.00 0.04 -0.07 -0.04 2.99 2.92 2dlsA11 LYS 55 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 2dlsA11 VAL 56 H 0.01 0.47 -0.11 -0.55 8.24 8.06 2dlsA11 VAL 56 HA 0.01 0.20 0.87 -0.75 4.13 4.45 2dlsA11 VAL 56 HB 0.00 0.12 0.09 -0.04 2.12 2.30 2dlsA11 VAL 56 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2dlsA11 VAL 56 HG23 0.01 -0.04 -0.37 -0.04 0.95 0.50 2dlsA11 ASN 57 H 0.02 0.82 0.18 -0.55 8.53 9.01 2dlsA11 ASN 57 HA 0.04 -0.04 0.39 -0.75 4.76 4.40 2dlsA11 ASN 57 HB2 0.04 0.03 0.26 -0.04 2.88 3.16 2dlsA11 ASN 57 HB3 0.05 -0.08 0.10 -0.04 2.79 2.82 2dlsA11 ASN 57 HD21 0.01 -0.08 0.20 -0.04 7.03 7.12 2dlsA11 ASN 57 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2dlsA11 GLY 58 H 0.02 0.04 -0.49 -0.55 8.43 7.45 2dlsA11 GLY 58 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2dlsA11 GLY 58 HA3 0.01 0.20 0.68 -0.51 4.01 4.40 2dlsA11 THR 59 H 0.01 0.62 -0.51 -0.55 8.28 7.85 2dlsA11 THR 59 HA 0.00 0.03 0.59 -0.75 4.39 4.26 2dlsA11 THR 59 HB -0.00 0.11 0.13 -0.04 4.32 4.52 2dlsA11 THR 59 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2dlsA11 MET 60 H 0.00 0.19 0.22 -0.55 8.47 8.34 2dlsA11 MET 60 HA 0.00 0.05 0.66 -0.75 4.52 4.49 2dlsA11 MET 60 HB2 0.00 0.00 0.23 -0.04 2.15 2.34 2dlsA11 MET 60 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 2dlsA11 MET 60 HG2 0.00 0.05 -0.00 -0.04 2.63 2.64 2dlsA11 MET 60 HG3 0.00 0.04 -0.00 -0.04 2.56 2.56 2dlsA11 MET 60 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 2dlsA11 VAL 61 H 0.00 0.38 0.16 -0.55 8.24 8.23 2dlsA11 VAL 61 HA 0.00 0.06 0.83 -0.75 4.13 4.27 2dlsA11 VAL 61 HB 0.01 0.06 -0.00 -0.04 2.12 2.14 2dlsA11 VAL 61 HG13 -0.00 -0.00 -0.26 -0.04 0.97 0.67 2dlsA11 VAL 61 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 2dlsA11 THR 62 H 0.01 0.05 -0.28 -0.55 8.28 7.50 2dlsA11 THR 62 HA 0.01 0.15 0.46 -0.75 4.39 4.26 2dlsA11 THR 62 HB 0.00 0.01 0.01 -0.04 4.32 4.31 2dlsA11 THR 62 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2dlsA11 ASN 63 H 0.01 -0.16 -0.18 -0.55 8.53 7.65 2dlsA11 ASN 63 HA 0.01 0.19 0.93 -0.75 4.76 5.14 2dlsA11 ASN 63 HB2 0.00 -0.02 -0.01 -0.04 2.88 2.81 2dlsA11 ASN 63 HB3 0.00 0.00 -0.07 -0.04 2.79 2.69 2dlsA11 ASN 63 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 2dlsA11 ASN 63 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 2dlsA11 SER 64 H 0.01 -0.18 0.02 -0.55 8.46 7.75 2dlsA11 SER 64 HA 0.00 -0.06 0.33 -0.75 4.49 4.01 2dlsA11 SER 64 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2dlsA11 SER 64 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 2dlsA11 SER 65 H 0.00 -0.06 0.18 -0.55 8.46 8.04 2dlsA11 SER 65 HA 0.03 0.59 0.84 -0.75 4.49 5.19 2dlsA11 SER 65 HB2 0.04 -0.12 0.18 -0.04 3.95 4.01 2dlsA11 SER 65 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 2dlsA11 HIS 66 H 0.12 0.20 0.22 -0.55 8.41 8.40 2dlsA11 HIS 66 HA -0.01 0.15 0.36 -0.75 4.63 4.39 2dlsA11 HIS 66 HB2 -0.01 0.19 0.09 -0.04 3.26 3.50 2dlsA11 HIS 66 HB3 -0.01 -0.10 0.13 -0.04 3.20 3.17 2dlsA11 HIS 66 HD2 -0.01 -0.02 -0.26 -0.04 6.97 6.63 2dlsA11 HIS 66 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2dlsA11 LEU 67 H 0.06 0.11 -0.08 -0.55 8.37 7.92 2dlsA11 LEU 67 HA -0.16 0.07 0.35 -0.75 4.35 3.86 2dlsA11 LEU 67 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2dlsA11 LEU 67 HB3 -0.02 0.06 0.03 -0.04 1.64 1.67 2dlsA11 LEU 67 HG 0.10 -0.08 0.09 -0.04 1.64 1.71 2dlsA11 LEU 67 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2dlsA11 LEU 67 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 2dlsA11 GLU 68 H -0.04 0.08 -0.45 -0.55 8.60 7.64 2dlsA11 GLU 68 HA -0.05 0.05 0.41 -0.75 4.29 3.95 2dlsA11 GLU 68 HB2 -0.02 0.14 0.08 -0.04 2.09 2.25 2dlsA11 GLU 68 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.94 2dlsA11 GLU 68 HG2 -0.02 -0.09 0.00 -0.04 2.34 2.19 2dlsA11 GLU 68 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2dlsA11 VAL 69 H -0.10 0.36 -0.27 -0.55 8.24 7.68 2dlsA11 VAL 69 HA -0.05 0.05 0.32 -0.75 4.13 3.69 2dlsA11 VAL 69 HB -0.13 0.09 0.10 -0.04 2.12 2.13 2dlsA11 VAL 69 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2dlsA11 VAL 69 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 2dlsA11 VAL 70 H -0.28 0.50 -0.24 -0.55 8.24 7.68 2dlsA11 VAL 70 HA -0.20 0.01 0.35 -0.75 4.13 3.54 2dlsA11 VAL 70 HB -0.19 0.11 0.18 -0.04 2.12 2.18 2dlsA11 VAL 70 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.72 2dlsA11 VAL 70 HG23 -0.50 0.04 -0.02 -0.04 0.95 0.43 2dlsA11 LYS 71 H -0.10 0.36 -0.04 -0.55 8.42 8.09 2dlsA11 LYS 71 HA -0.04 -0.05 0.31 -0.75 4.32 3.79 2dlsA11 LYS 71 HB2 -0.04 0.13 0.09 -0.04 1.87 2.00 2dlsA11 LYS 71 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.71 2dlsA11 LYS 71 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.40 2dlsA11 LYS 71 HG3 -0.05 0.13 0.10 -0.04 1.46 1.60 2dlsA11 LYS 71 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 2dlsA11 LYS 71 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 2dlsA11 LYS 71 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2dlsA11 LYS 71 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2dlsA11 LEU 72 H -0.06 0.27 -0.55 -0.55 8.37 7.50 2dlsA11 LEU 72 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2dlsA11 LEU 72 HB2 -0.03 0.12 0.05 -0.04 1.64 1.74 2dlsA11 LEU 72 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.56 2dlsA11 LEU 72 HG -0.03 0.15 0.06 -0.04 1.64 1.77 2dlsA11 LEU 72 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2dlsA11 LEU 72 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 2dlsA11 ILE 73 H -0.08 0.43 -0.08 -0.55 8.25 7.97 2dlsA11 ILE 73 HA -0.08 -0.03 0.31 -0.75 4.18 3.62 2dlsA11 ILE 73 HB -0.21 -0.02 0.22 -0.04 1.89 1.84 2dlsA11 ILE 73 HG12 0.00 -0.09 -0.07 -0.04 1.49 1.29 2dlsA11 ILE 73 HG13 -0.06 0.16 0.00 -0.04 1.21 1.27 2dlsA11 ILE 73 HG23 -0.72 -0.03 -0.22 -0.04 0.93 -0.08 2dlsA11 ILE 73 HD13 -0.06 -0.05 -0.23 -0.04 0.88 0.50 2dlsA11 LYS 74 H -0.11 0.36 -0.04 -0.55 8.42 8.07 2dlsA11 LYS 74 HA 0.24 -0.09 0.24 -0.75 4.32 3.95 2dlsA11 LYS 74 HB2 -0.00 0.04 0.04 -0.04 1.87 1.91 2dlsA11 LYS 74 HB3 0.06 -0.05 -0.05 -0.04 1.79 1.71 2dlsA11 LYS 74 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.40 2dlsA11 LYS 74 HG3 -0.06 0.00 -0.06 -0.04 1.46 1.30 2dlsA11 LYS 74 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2dlsA11 LYS 74 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2dlsA11 LYS 74 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 2dlsA11 LYS 74 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2dlsA11 SER 75 H 0.02 0.25 -0.11 -0.55 8.46 8.07 2dlsA11 SER 75 HA 0.03 -0.18 0.34 -0.75 4.49 3.92 2dlsA11 SER 75 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2dlsA11 SER 75 HB3 0.00 0.09 0.15 -0.04 3.93 4.12 2dlsA11 GLY 76 H 0.02 -0.07 0.19 -0.55 8.43 8.02 2dlsA11 GLY 76 HA2 -0.08 -0.21 0.45 -0.51 4.01 3.67 2dlsA11 GLY 76 HA3 -0.04 0.34 0.97 -0.51 4.01 4.78 2dlsA11 ALA 77 H -0.19 0.06 0.19 -0.55 8.40 7.92 2dlsA11 ALA 77 HA -0.11 -0.00 0.44 -0.75 4.34 3.91 2dlsA11 ALA 77 HB3 -0.16 -0.00 0.13 -0.04 1.41 1.33 2dlsA11 TYR 78 H -0.60 0.04 -0.18 -0.55 8.29 7.00 2dlsA11 TYR 78 HA 0.22 0.33 1.01 -0.75 4.56 5.36 2dlsA11 TYR 78 HB2 0.08 -0.14 -0.20 -0.04 3.06 2.76 2dlsA11 TYR 78 HB3 0.03 -0.05 -0.32 -0.04 2.98 2.60 2dlsA11 TYR 78 HD2 0.02 0.00 -0.26 -0.04 7.15 6.87 2dlsA11 TYR 78 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2dlsA11 VAL 79 H 0.37 0.28 0.21 -0.55 8.24 8.55 2dlsA11 VAL 79 HA 0.17 0.11 0.76 -0.75 4.13 4.42 2dlsA11 VAL 79 HB 0.11 0.36 -0.15 -0.04 2.12 2.41 2dlsA11 VAL 79 HG13 0.07 -0.03 0.04 -0.04 0.97 1.01 2dlsA11 VAL 79 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.73 2dlsA11 ALA 80 H 0.11 0.18 0.13 -0.55 8.40 8.27 2dlsA11 ALA 80 HA 0.03 0.18 0.58 -0.75 4.34 4.37 2dlsA11 ALA 80 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 2dlsA11 LEU 81 H -0.02 0.84 0.45 -0.55 8.37 9.09 2dlsA11 LEU 81 HA -0.01 0.26 0.98 -0.75 4.35 4.83 2dlsA11 LEU 81 HB2 -0.10 0.02 0.10 -0.04 1.64 1.62 2dlsA11 LEU 81 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 2dlsA11 LEU 81 HG -0.06 0.12 -0.14 -0.04 1.64 1.52 2dlsA11 LEU 81 HD13 -0.37 -0.01 -0.05 -0.04 0.93 0.45 2dlsA11 LEU 81 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 2dlsA11 THR 82 H -0.01 0.40 0.21 -0.55 8.28 8.34 2dlsA11 THR 82 HA -0.02 0.43 1.02 -0.75 4.39 5.07 2dlsA11 THR 82 HB -0.00 -0.30 0.24 -0.04 4.32 4.22 2dlsA11 THR 82 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.98 2dlsA11 LEU 83 H -0.02 0.44 0.16 -0.55 8.37 8.40 2dlsA11 LEU 83 HA -0.01 0.14 0.47 -0.75 4.35 4.19 2dlsA11 LEU 83 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 2dlsA11 LEU 83 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 2dlsA11 LEU 83 HG -0.04 0.06 -0.08 -0.04 1.64 1.54 2dlsA11 LEU 83 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 2dlsA11 LEU 83 HD23 -0.05 -0.00 -0.24 -0.04 0.89 0.56 2dlsA11 LEU 84 H -0.01 0.35 0.15 -0.55 8.37 8.32 2dlsA11 LEU 84 HA -0.01 0.24 1.09 -0.75 4.35 4.92 2dlsA11 LEU 84 HB2 -0.00 -0.03 -0.10 -0.04 1.64 1.46 2dlsA11 LEU 84 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 2dlsA11 LEU 84 HG -0.00 0.06 -0.65 -0.04 1.64 1.01 2dlsA11 LEU 84 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2dlsA11 LEU 84 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 2dlsA11 GLY 85 H -0.00 0.42 0.23 -0.55 8.43 8.52 2dlsA11 GLY 85 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.87 2dlsA11 GLY 85 HA3 -0.00 -0.00 0.34 -0.51 4.01 3.83 2dlsA11 SER 86 H -0.00 0.14 0.20 -0.55 8.46 8.25 2dlsA11 SER 86 HA 0.00 0.21 0.96 -0.75 4.49 4.90 2dlsA11 SER 86 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2dlsA11 SER 86 HB3 0.00 0.08 0.13 -0.04 3.93 4.10 2dlsA11 SER 87 H 0.00 0.25 0.08 -0.55 8.46 8.24 2dlsA11 SER 87 HA 0.00 0.03 0.53 -0.75 4.49 4.29 2dlsA11 SER 87 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2dlsA11 SER 87 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 2dlsA11 SER 88 H 0.00 0.15 0.20 -0.55 8.46 8.26 2dlsA11 SER 88 HA 0.00 0.04 0.27 -0.75 4.49 4.05 2dlsA11 SER 88 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2dlsA11 SER 88 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2dlsA11 GLY 89 H 0.00 0.01 -0.50 -0.55 8.43 7.39 2dlsA11 GLY 89 HA2 0.00 0.21 0.75 -0.51 4.01 4.46 2dlsA11 GLY 89 HA3 0.00 -0.05 0.22 -0.51 4.01 3.67 2dlsA11 PRO 90 HA 0.00 0.10 0.39 -0.51 4.44 4.43 2dlsA11 PRO 90 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2dlsA11 PRO 90 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2dlsA11 PRO 90 HG2 0.00 0.00 0.14 -0.04 2.03 2.14 2dlsA11 PRO 90 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2dlsA11 PRO 90 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 2dlsA11 PRO 90 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 2dlsA11 SER 91 H 0.00 0.04 -0.11 -0.55 8.46 7.84 2dlsA11 SER 91 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 2dlsA11 SER 91 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2dlsA11 SER 91 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2dlsA11 SER 92 H 0.00 0.05 0.17 -0.55 8.46 8.13 2dlsA11 SER 92 HA 0.00 0.21 0.53 -0.75 4.49 4.48 2dlsA11 SER 92 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2dlsA11 SER 92 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 2dlsA11 GLY 93 H 0.00 0.05 -0.07 -0.55 8.43 7.87 2dlsA11 GLY 93 HA2 0.00 0.12 0.10 -0.51 4.01 3.72 2dlsA11 GLY 93 HA3 0.00 0.14 0.24 -0.51 4.01 3.88