============================================================================= 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 19.529 8.153 -0.865 -99.200 -91.000 PHE 21 1.000 8.969 4.177 -2.926 -99.200 -91.000 PHE 23 1.000 4.447 2.109 0.305 -99.200 -91.000 HIS 66 0.900 6.365 -6.332 2.943 -99.200 -91.000 TYR 78 0.840 8.595 7.190 -11.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA12 GLY 1 HA2 -0.00 -0.03 0.10 -0.51 4.01 3.57 2dlsA12 GLY 1 HA3 -0.01 -0.06 0.14 -0.51 4.01 3.58 2dlsA12 SER 2 H -0.00 0.07 0.06 -0.55 8.46 8.03 2dlsA12 SER 2 HA -0.00 0.05 0.52 -0.75 4.49 4.30 2dlsA12 SER 2 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dlsA12 SER 2 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.04 2dlsA12 SER 3 H -0.01 0.22 0.31 -0.55 8.46 8.44 2dlsA12 SER 3 HA -0.01 0.24 0.87 -0.75 4.49 4.83 2dlsA12 SER 3 HB2 -0.01 -0.11 0.15 -0.04 3.95 3.94 2dlsA12 SER 3 HB3 -0.01 0.08 -0.14 -0.04 3.93 3.83 2dlsA12 GLY 4 H -0.01 0.51 0.06 -0.55 8.43 8.44 2dlsA12 GLY 4 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 2dlsA12 GLY 4 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 2dlsA12 SER 5 H -0.00 0.25 -0.28 -0.55 8.46 7.87 2dlsA12 SER 5 HA -0.00 0.04 0.32 -0.75 4.49 4.09 2dlsA12 SER 5 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.88 2dlsA12 SER 5 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2dlsA12 SER 6 H -0.00 0.10 -0.23 -0.55 8.46 7.78 2dlsA12 SER 6 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2dlsA12 SER 6 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2dlsA12 SER 6 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 2dlsA12 GLY 7 H -0.01 0.26 -0.07 -0.55 8.43 8.07 2dlsA12 GLY 7 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 2dlsA12 GLY 7 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 2dlsA12 VAL 8 H -0.01 0.17 0.14 -0.55 8.24 7.99 2dlsA12 VAL 8 HA -0.01 0.07 1.01 -0.75 4.13 4.44 2dlsA12 VAL 8 HB -0.01 -0.04 0.19 -0.04 2.12 2.22 2dlsA12 VAL 8 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 2dlsA12 VAL 8 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2dlsA12 GLN 9 H -0.01 0.18 0.12 -0.55 8.47 8.21 2dlsA12 GLN 9 HA -0.02 0.05 0.90 -0.75 4.36 4.53 2dlsA12 GLN 9 HB2 -0.02 0.04 -0.09 -0.04 2.15 2.04 2dlsA12 GLN 9 HB3 -0.02 -0.00 -0.07 -0.04 2.02 1.89 2dlsA12 GLN 9 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 2dlsA12 GLN 9 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.24 2dlsA12 GLN 9 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2dlsA12 GLN 9 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.51 2dlsA12 ARG 10 H -0.03 0.35 0.01 -0.55 8.46 8.24 2dlsA12 ARG 10 HA -0.02 0.17 0.73 -0.75 4.34 4.47 2dlsA12 ARG 10 HB2 -0.03 0.14 0.03 -0.04 1.90 2.00 2dlsA12 ARG 10 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.79 2dlsA12 ARG 10 HG2 -0.02 0.11 -0.10 -0.04 1.67 1.61 2dlsA12 ARG 10 HG3 -0.02 -0.07 -0.46 -0.04 1.67 1.08 2dlsA12 ARG 10 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2dlsA12 ARG 10 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.09 2dlsA12 CYS 11 H -0.03 0.22 0.13 -0.55 8.50 8.28 2dlsA12 CYS 11 HA -0.04 0.15 1.05 -0.75 4.58 4.99 2dlsA12 CYS 11 HB2 -0.03 -0.01 -0.11 -0.04 2.97 2.78 2dlsA12 CYS 11 HB3 -0.03 0.01 -0.13 -0.04 2.97 2.79 2dlsA12 VAL 12 H -0.06 0.76 0.37 -0.55 8.24 8.76 2dlsA12 VAL 12 HA -0.06 0.19 0.99 -0.75 4.13 4.50 2dlsA12 VAL 12 HB -0.06 0.02 -0.06 -0.04 2.12 1.97 2dlsA12 VAL 12 HG13 -0.11 0.03 0.02 -0.04 0.97 0.86 2dlsA12 VAL 12 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 2dlsA12 ILE 13 H -0.07 0.24 0.19 -0.55 8.25 8.06 2dlsA12 ILE 13 HA -0.06 0.23 1.00 -0.75 4.18 4.59 2dlsA12 ILE 13 HB -0.13 0.03 0.08 -0.04 1.89 1.83 2dlsA12 ILE 13 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.18 2dlsA12 ILE 13 HG13 -0.08 -0.01 -0.30 -0.04 1.21 0.78 2dlsA12 ILE 13 HG23 -0.28 -0.02 -0.20 -0.04 0.93 0.40 2dlsA12 ILE 13 HD13 -0.18 0.01 -0.08 -0.04 0.88 0.60 2dlsA12 ILE 14 H -0.02 0.38 0.24 -0.55 8.25 8.30 2dlsA12 ILE 14 HA 0.05 0.23 0.95 -0.75 4.18 4.65 2dlsA12 ILE 14 HB -0.24 0.01 0.08 -0.04 1.89 1.70 2dlsA12 ILE 14 HG12 -0.03 0.13 -0.13 -0.04 1.49 1.41 2dlsA12 ILE 14 HG13 -0.10 -0.02 -0.55 -0.04 1.21 0.50 2dlsA12 ILE 14 HG23 0.16 -0.04 -0.26 -0.04 0.93 0.75 2dlsA12 ILE 14 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.52 2dlsA12 GLN 15 H 0.19 0.22 0.15 -0.55 8.47 8.49 2dlsA12 GLN 15 HA 0.49 0.31 1.10 -0.75 4.36 5.50 2dlsA12 GLN 15 HB2 0.24 0.10 -0.03 -0.04 2.15 2.42 2dlsA12 GLN 15 HB3 0.30 -0.04 -0.12 -0.04 2.02 2.12 2dlsA12 GLN 15 HG2 0.12 -0.03 -0.30 -0.04 2.40 2.15 2dlsA12 GLN 15 HG3 0.11 0.05 -0.10 -0.04 2.39 2.41 2dlsA12 GLN 15 HE21 0.08 -0.02 0.00 -0.04 6.97 6.99 2dlsA12 GLN 15 HE22 0.06 0.07 0.05 -0.04 7.69 7.83 2dlsA12 LYS 16 H 0.09 0.66 0.27 -0.55 8.42 8.89 2dlsA12 LYS 16 HA -0.13 -0.05 0.45 -0.75 4.32 3.83 2dlsA12 LYS 16 HB2 -0.32 -0.28 -0.07 -0.04 1.87 1.16 2dlsA12 LYS 16 HB3 -0.68 0.09 0.02 -0.04 1.79 1.18 2dlsA12 LYS 16 HG2 -0.12 0.16 0.25 -0.04 1.46 1.71 2dlsA12 LYS 16 HG3 -0.17 -0.04 -0.00 -0.04 1.46 1.20 2dlsA12 LYS 16 HD2 -0.17 -0.07 -0.07 -0.04 1.69 1.33 2dlsA12 LYS 16 HD3 -0.25 0.05 -0.04 -0.04 1.68 1.41 2dlsA12 LYS 16 HE2 -0.10 -0.03 0.14 -0.04 2.99 2.96 2dlsA12 LYS 16 HE3 -0.10 -0.05 0.02 -0.04 2.99 2.82 2dlsA12 ASP 17 H -0.02 0.10 0.15 -0.55 8.40 8.08 2dlsA12 ASP 17 HA -0.04 0.24 0.82 -0.75 4.63 4.89 2dlsA12 ASP 17 HB2 0.01 -0.03 0.09 -0.04 2.71 2.75 2dlsA12 ASP 17 HB3 0.00 0.05 0.03 -0.04 2.70 2.73 2dlsA12 GLN 18 H -0.04 0.10 0.08 -0.55 8.47 8.06 2dlsA12 GLN 18 HA -0.02 0.26 0.86 -0.75 4.36 4.71 2dlsA12 GLN 18 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2dlsA12 GLN 18 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 2dlsA12 GLN 18 HG2 0.03 -0.01 0.05 -0.04 2.40 2.43 2dlsA12 GLN 18 HG3 0.08 0.03 0.07 -0.04 2.39 2.53 2dlsA12 GLN 18 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2dlsA12 GLN 18 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2dlsA12 HIS 19 H -0.26 0.23 -0.51 -0.55 8.41 7.32 2dlsA12 HIS 19 HA -0.10 0.04 0.21 -0.75 4.63 4.03 2dlsA12 HIS 19 HB2 -0.05 0.22 -0.06 -0.04 3.26 3.33 2dlsA12 HIS 19 HB3 -0.07 -0.01 0.20 -0.04 3.20 3.28 2dlsA12 HIS 19 HD2 -0.03 0.00 -0.20 -0.04 6.97 6.70 2dlsA12 HIS 19 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 2dlsA12 GLY 20 H -0.16 -0.12 -0.34 -0.55 8.43 7.26 2dlsA12 GLY 20 HA2 -0.37 -0.00 0.31 -0.51 4.01 3.44 2dlsA12 GLY 20 HA3 -0.12 0.24 0.50 -0.51 4.01 4.12 2dlsA12 PHE 21 H -0.50 0.18 0.08 -0.55 8.34 7.55 2dlsA12 PHE 21 HA 0.04 0.04 0.43 -0.75 4.62 4.38 2dlsA12 PHE 21 HB2 -0.23 0.09 0.06 -0.04 3.15 3.02 2dlsA12 PHE 21 HB3 0.17 -0.19 0.15 -0.04 3.06 3.14 2dlsA12 PHE 21 HD2 0.00 -0.00 -0.20 -0.04 7.28 7.04 2dlsA12 PHE 21 HE2 0.08 0.11 -0.20 -0.04 7.38 7.34 2dlsA12 PHE 21 HZ 0.08 0.15 -0.16 -0.04 7.32 7.35 2dlsA12 GLY 22 H 0.29 -0.01 0.20 -0.55 8.43 8.37 2dlsA12 GLY 22 HA2 0.06 0.40 0.91 -0.51 4.01 4.87 2dlsA12 GLY 22 HA3 0.11 -0.12 0.52 -0.51 4.01 4.01 2dlsA12 PHE 23 H -0.09 0.26 -0.04 -0.55 8.34 7.92 2dlsA12 PHE 23 HA 0.04 0.21 0.93 -0.75 4.62 5.05 2dlsA12 PHE 23 HB2 0.01 0.16 0.13 -0.04 3.15 3.41 2dlsA12 PHE 23 HB3 0.02 -0.20 -0.10 -0.04 3.06 2.74 2dlsA12 PHE 23 HD2 -0.01 -0.03 -0.26 -0.04 7.28 6.94 2dlsA12 PHE 23 HE2 -0.27 0.02 -0.16 -0.04 7.38 6.93 2dlsA12 PHE 23 HZ -0.09 0.06 -0.12 -0.04 7.32 7.13 2dlsA12 THR 24 H 0.24 0.53 0.29 -0.55 8.28 8.79 2dlsA12 THR 24 HA 0.02 0.25 0.93 -0.75 4.39 4.83 2dlsA12 THR 24 HB 0.02 0.06 0.07 -0.04 4.32 4.43 2dlsA12 THR 24 HG23 -0.00 0.06 -0.12 -0.04 1.22 1.12 2dlsA12 VAL 25 H 0.03 0.32 0.23 -0.55 8.24 8.26 2dlsA12 VAL 25 HA 0.06 0.14 0.92 -0.75 4.13 4.49 2dlsA12 VAL 25 HB 0.09 -0.18 0.05 -0.04 2.12 2.04 2dlsA12 VAL 25 HG13 0.23 0.06 -0.38 -0.04 0.97 0.83 2dlsA12 VAL 25 HG23 0.27 0.02 -0.11 -0.04 0.95 1.09 2dlsA12 SER 26 H -0.02 0.37 0.27 -0.55 8.46 8.54 2dlsA12 SER 26 HA -0.14 0.22 0.73 -0.75 4.49 4.55 2dlsA12 SER 26 HB2 -0.03 0.06 0.10 -0.04 3.95 4.05 2dlsA12 SER 26 HB3 -0.02 -0.10 0.05 -0.04 3.93 3.82 2dlsA12 GLY 27 H -0.02 0.03 -0.14 -0.55 8.43 7.75 2dlsA12 GLY 27 HA2 0.10 0.10 0.13 -0.51 4.01 3.83 2dlsA12 GLY 27 HA3 0.12 -0.08 0.15 -0.51 4.01 3.69 2dlsA12 ASP 28 H -0.00 -0.23 -0.97 -0.55 8.40 6.65 2dlsA12 ASP 28 HA 0.01 0.16 0.47 -0.75 4.63 4.52 2dlsA12 ASP 28 HB2 -0.00 -0.08 -0.07 -0.04 2.71 2.52 2dlsA12 ASP 28 HB3 0.00 -0.11 0.07 -0.04 2.70 2.62 2dlsA12 ARG 29 H 0.01 0.10 0.08 -0.55 8.46 8.10 2dlsA12 ARG 29 HA 0.01 0.10 0.34 -0.75 4.34 4.04 2dlsA12 ARG 29 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 2dlsA12 ARG 29 HB3 0.00 -0.10 0.12 -0.04 1.80 1.79 2dlsA12 ARG 29 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.51 2dlsA12 ARG 29 HG3 0.01 0.04 0.07 -0.04 1.67 1.74 2dlsA12 ARG 29 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 2dlsA12 ARG 29 HD3 0.00 0.01 0.03 -0.04 3.22 3.21 2dlsA12 ILE 30 H 0.00 0.05 -0.25 -0.55 8.25 7.50 2dlsA12 ILE 30 HA 0.01 0.16 0.86 -0.75 4.18 4.45 2dlsA12 ILE 30 HB 0.00 -0.01 0.02 -0.04 1.89 1.85 2dlsA12 ILE 30 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 2dlsA12 ILE 30 HG13 -0.00 0.12 -0.24 -0.04 1.21 1.04 2dlsA12 ILE 30 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.91 2dlsA12 ILE 30 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.80 2dlsA12 VAL 31 H 0.02 0.39 -0.12 -0.55 8.24 7.98 2dlsA12 VAL 31 HA 0.02 -0.26 0.26 -0.75 4.13 3.40 2dlsA12 VAL 31 HB 0.02 0.14 0.14 -0.04 2.12 2.39 2dlsA12 VAL 31 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.86 2dlsA12 VAL 31 HG23 0.04 0.10 -0.03 -0.04 0.95 1.03 2dlsA12 LEU 32 H 0.01 -0.11 0.26 -0.55 8.37 7.98 2dlsA12 LEU 32 HA -0.01 0.29 1.11 -0.75 4.35 4.99 2dlsA12 LEU 32 HB2 -0.00 -0.12 0.10 -0.04 1.64 1.58 2dlsA12 LEU 32 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 2dlsA12 LEU 32 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 2dlsA12 LEU 32 HD13 -0.00 -0.04 -0.00 -0.04 0.93 0.84 2dlsA12 LEU 32 HD23 -0.01 -0.05 -0.13 -0.04 0.89 0.66 2dlsA12 VAL 33 H -0.02 0.65 0.16 -0.55 8.24 8.48 2dlsA12 VAL 33 HA 0.05 0.16 0.63 -0.75 4.13 4.22 2dlsA12 VAL 33 HB -0.03 -0.08 0.22 -0.04 2.12 2.20 2dlsA12 VAL 33 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 2dlsA12 VAL 33 HG23 -0.14 0.00 -0.03 -0.04 0.95 0.74 2dlsA12 GLN 34 H 0.06 0.31 0.25 -0.55 8.47 8.55 2dlsA12 GLN 34 HA 0.01 0.08 0.37 -0.75 4.36 4.07 2dlsA12 GLN 34 HB2 0.01 -0.08 -0.10 -0.04 2.15 1.93 2dlsA12 GLN 34 HB3 0.03 -0.11 -0.06 -0.04 2.02 1.83 2dlsA12 GLN 34 HG2 0.01 0.02 -0.16 -0.04 2.40 2.22 2dlsA12 GLN 34 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.35 2dlsA12 GLN 34 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.86 2dlsA12 GLN 34 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 2dlsA12 SER 35 H 0.07 0.10 0.06 -0.55 8.46 8.14 2dlsA12 SER 35 HA 0.04 0.23 0.70 -0.75 4.49 4.71 2dlsA12 SER 35 HB2 0.03 0.03 -0.24 -0.04 3.95 3.72 2dlsA12 SER 35 HB3 0.04 -0.04 -0.12 -0.04 3.93 3.77 2dlsA12 VAL 36 H 0.05 0.26 0.04 -0.55 8.24 8.04 2dlsA12 VAL 36 HA 0.12 0.11 0.93 -0.75 4.13 4.54 2dlsA12 VAL 36 HB 0.04 0.04 0.06 -0.04 2.12 2.22 2dlsA12 VAL 36 HG13 0.07 0.02 -0.10 -0.04 0.97 0.91 2dlsA12 VAL 36 HG23 0.05 0.01 -0.52 -0.04 0.95 0.44 2dlsA12 ARG 37 H 0.08 0.56 0.27 -0.55 8.46 8.83 2dlsA12 ARG 37 HA 0.04 0.11 0.41 -0.75 4.34 4.15 2dlsA12 ARG 37 HB2 0.07 -0.03 0.34 -0.04 1.90 2.24 2dlsA12 ARG 37 HB3 0.04 -0.14 0.06 -0.04 1.80 1.72 2dlsA12 ARG 37 HG2 0.03 0.06 0.04 -0.04 1.67 1.77 2dlsA12 ARG 37 HG3 0.03 0.06 0.07 -0.04 1.67 1.80 2dlsA12 ARG 37 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 2dlsA12 ARG 37 HD3 0.05 -0.16 -0.02 -0.04 3.22 3.05 2dlsA12 PRO 38 HA 0.02 0.16 0.48 -0.51 4.44 4.59 2dlsA12 PRO 38 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 2dlsA12 PRO 38 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 2dlsA12 PRO 38 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 2dlsA12 PRO 38 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2dlsA12 PRO 38 HD2 0.03 0.05 0.23 -0.04 3.68 3.94 2dlsA12 PRO 38 HD3 0.02 0.16 0.21 -0.04 3.65 4.01 2dlsA12 GLY 39 H 0.03 -0.09 -0.56 -0.55 8.43 7.27 2dlsA12 GLY 39 HA2 0.03 0.21 0.59 -0.51 4.01 4.32 2dlsA12 GLY 39 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 2dlsA12 GLY 40 H 0.05 0.19 -0.14 -0.55 8.43 7.98 2dlsA12 GLY 40 HA2 0.06 0.24 0.51 -0.51 4.01 4.31 2dlsA12 GLY 40 HA3 0.09 -0.12 0.47 -0.51 4.01 3.93 2dlsA12 ALA 41 H 0.16 -0.07 0.22 -0.55 8.40 8.16 2dlsA12 ALA 41 HA 0.10 0.31 0.79 -0.75 4.34 4.79 2dlsA12 ALA 41 HB3 0.26 -0.02 0.17 -0.04 1.41 1.78 2dlsA12 ALA 42 H 0.19 -0.14 0.08 -0.55 8.40 7.98 2dlsA12 ALA 42 HA 0.04 0.20 0.46 -0.75 4.34 4.29 2dlsA12 ALA 42 HB3 0.11 0.02 -0.03 -0.04 1.41 1.48 2dlsA12 MET 43 H 0.08 0.01 -0.13 -0.55 8.47 7.89 2dlsA12 MET 43 HA 0.02 0.28 0.37 -0.75 4.52 4.43 2dlsA12 MET 43 HB2 0.05 0.16 0.04 -0.04 2.15 2.36 2dlsA12 MET 43 HB3 0.04 -0.10 -0.12 -0.04 2.03 1.81 2dlsA12 MET 43 HG2 0.03 0.04 -0.06 -0.04 2.63 2.59 2dlsA12 MET 43 HG3 0.02 0.01 -0.21 -0.04 2.56 2.34 2dlsA12 MET 43 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2dlsA12 LYS 44 H 0.04 0.04 -0.62 -0.55 8.42 7.32 2dlsA12 LYS 44 HA 0.02 0.08 0.32 -0.75 4.32 3.99 2dlsA12 LYS 44 HB2 0.04 0.04 0.03 -0.04 1.87 1.95 2dlsA12 LYS 44 HB3 0.02 0.01 -0.04 -0.04 1.79 1.75 2dlsA12 LYS 44 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2dlsA12 LYS 44 HG3 0.03 -0.07 -0.07 -0.04 1.46 1.30 2dlsA12 LYS 44 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 2dlsA12 LYS 44 HD3 0.05 0.02 0.13 -0.04 1.68 1.83 2dlsA12 LYS 44 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2dlsA12 LYS 44 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2dlsA12 ALA 45 H 0.02 0.21 -0.23 -0.55 8.40 7.86 2dlsA12 ALA 45 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2dlsA12 ALA 45 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.48 2dlsA12 GLY 46 H -0.00 0.22 -0.60 -0.55 8.43 7.50 2dlsA12 GLY 46 HA2 -0.01 0.08 0.23 -0.51 4.01 3.81 2dlsA12 GLY 46 HA3 -0.02 0.14 0.90 -0.51 4.01 4.52 2dlsA12 VAL 47 H -0.01 0.22 0.01 -0.55 8.24 7.91 2dlsA12 VAL 47 HA -0.05 0.18 0.78 -0.75 4.13 4.29 2dlsA12 VAL 47 HB -0.03 -0.18 -0.32 -0.04 2.12 1.55 2dlsA12 VAL 47 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.73 2dlsA12 VAL 47 HG23 -0.09 -0.03 -0.23 -0.04 0.95 0.55 2dlsA12 LYS 48 H -0.04 0.21 0.13 -0.55 8.42 8.17 2dlsA12 LYS 48 HA 0.00 0.11 0.55 -0.75 4.32 4.24 2dlsA12 LYS 48 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.89 2dlsA12 LYS 48 HB3 -0.00 0.14 -0.18 -0.04 1.79 1.71 2dlsA12 LYS 48 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 2dlsA12 LYS 48 HG3 -0.02 -0.10 -0.11 -0.04 1.46 1.20 2dlsA12 LYS 48 HD2 -0.02 -0.12 -0.20 -0.04 1.69 1.31 2dlsA12 LYS 48 HD3 -0.01 0.19 -0.63 -0.04 1.68 1.19 2dlsA12 LYS 48 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2dlsA12 LYS 48 HE3 -0.01 -0.08 -0.06 -0.04 2.99 2.81 2dlsA12 GLU 49 H 0.01 0.14 0.08 -0.55 8.60 8.28 2dlsA12 GLU 49 HA 0.01 0.12 0.32 -0.75 4.29 3.99 2dlsA12 GLU 49 HB2 0.01 -0.03 0.15 -0.04 2.09 2.17 2dlsA12 GLU 49 HB3 0.01 0.15 0.06 -0.04 1.99 2.17 2dlsA12 GLU 49 HG2 0.02 0.11 0.14 -0.04 2.34 2.56 2dlsA12 GLU 49 HG3 0.02 -0.15 -0.07 -0.04 2.34 2.11 2dlsA12 GLY 50 H -0.01 0.36 0.25 -0.55 8.43 8.49 2dlsA12 GLY 50 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 2dlsA12 GLY 50 HA3 -0.01 0.20 0.85 -0.51 4.01 4.54 2dlsA12 ASP 51 H -0.03 0.38 -0.05 -0.55 8.40 8.16 2dlsA12 ASP 51 HA -0.04 0.05 0.39 -0.75 4.63 4.28 2dlsA12 ASP 51 HB2 -0.07 -0.00 0.18 -0.04 2.71 2.78 2dlsA12 ASP 51 HB3 -0.08 -0.00 -0.07 -0.04 2.70 2.50 2dlsA12 ARG 52 H -0.03 0.16 0.23 -0.55 8.46 8.26 2dlsA12 ARG 52 HA -0.02 0.19 0.96 -0.75 4.34 4.71 2dlsA12 ARG 52 HB2 -0.02 0.07 0.11 -0.04 1.90 2.03 2dlsA12 ARG 52 HB3 -0.02 -0.08 0.14 -0.04 1.80 1.80 2dlsA12 ARG 52 HG2 -0.01 0.02 -0.17 -0.04 1.67 1.47 2dlsA12 ARG 52 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 2dlsA12 ARG 52 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2dlsA12 ARG 52 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2dlsA12 ILE 53 H -0.03 0.48 0.23 -0.55 8.25 8.37 2dlsA12 ILE 53 HA -0.05 0.17 0.62 -0.75 4.18 4.17 2dlsA12 ILE 53 HB -0.02 0.09 0.07 -0.04 1.89 1.99 2dlsA12 ILE 53 HG12 -0.11 -0.03 -0.16 -0.04 1.49 1.15 2dlsA12 ILE 53 HG13 -0.10 -0.04 -0.24 -0.04 1.21 0.79 2dlsA12 ILE 53 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2dlsA12 ILE 53 HD13 -0.14 -0.02 -0.17 -0.04 0.88 0.50 2dlsA12 ILE 54 H -0.03 0.37 0.34 -0.55 8.25 8.39 2dlsA12 ILE 54 HA -0.01 0.17 0.87 -0.75 4.18 4.46 2dlsA12 ILE 54 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 2dlsA12 ILE 54 HG12 -0.01 0.01 -0.27 -0.04 1.49 1.17 2dlsA12 ILE 54 HG13 -0.02 0.22 0.09 -0.04 1.21 1.45 2dlsA12 ILE 54 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2dlsA12 ILE 54 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2dlsA12 LYS 55 H -0.02 0.12 0.27 -0.55 8.42 8.24 2dlsA12 LYS 55 HA -0.00 0.17 0.92 -0.75 4.32 4.65 2dlsA12 LYS 55 HB2 -0.01 0.00 0.04 -0.04 1.87 1.85 2dlsA12 LYS 55 HB3 -0.01 -0.06 -0.16 -0.04 1.79 1.53 2dlsA12 LYS 55 HG2 -0.00 0.01 -0.26 -0.04 1.46 1.16 2dlsA12 LYS 55 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.16 2dlsA12 LYS 55 HD2 -0.00 -0.03 -0.14 -0.04 1.69 1.47 2dlsA12 LYS 55 HD3 -0.00 0.05 -0.11 -0.04 1.68 1.57 2dlsA12 LYS 55 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2dlsA12 LYS 55 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2dlsA12 VAL 56 H 0.00 0.60 0.02 -0.55 8.24 8.31 2dlsA12 VAL 56 HA -0.01 0.25 0.86 -0.75 4.13 4.48 2dlsA12 VAL 56 HB 0.01 0.07 0.04 -0.04 2.12 2.21 2dlsA12 VAL 56 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 2dlsA12 VAL 56 HG23 -0.00 0.00 -0.28 -0.04 0.95 0.63 2dlsA12 ASN 57 H 0.01 0.61 0.23 -0.55 8.53 8.84 2dlsA12 ASN 57 HA 0.02 0.01 0.38 -0.75 4.76 4.43 2dlsA12 ASN 57 HB2 0.03 0.21 -0.23 -0.04 2.88 2.84 2dlsA12 ASN 57 HB3 0.03 0.01 0.31 -0.04 2.79 3.09 2dlsA12 ASN 57 HD21 0.04 0.06 -0.15 -0.04 7.03 6.94 2dlsA12 ASN 57 HD22 0.07 0.05 0.11 -0.04 7.74 7.93 2dlsA12 GLY 58 H 0.00 0.07 -0.18 -0.55 8.43 7.78 2dlsA12 GLY 58 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 2dlsA12 GLY 58 HA3 0.01 0.15 0.44 -0.51 4.01 4.09 2dlsA12 THR 59 H 0.01 0.29 -1.08 -0.55 8.28 6.95 2dlsA12 THR 59 HA 0.01 0.12 0.83 -0.75 4.39 4.59 2dlsA12 THR 59 HB 0.01 0.19 0.11 -0.04 4.32 4.59 2dlsA12 THR 59 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 2dlsA12 MET 60 H 0.00 0.19 0.14 -0.55 8.47 8.25 2dlsA12 MET 60 HA 0.00 0.02 0.59 -0.75 4.52 4.38 2dlsA12 MET 60 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 2dlsA12 MET 60 HB3 0.00 0.02 0.10 -0.04 2.03 2.12 2dlsA12 MET 60 HG2 0.00 -0.10 0.02 -0.04 2.63 2.51 2dlsA12 MET 60 HG3 -0.00 0.05 0.03 -0.04 2.56 2.60 2dlsA12 MET 60 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.01 2dlsA12 VAL 61 H 0.00 0.48 0.26 -0.55 8.24 8.43 2dlsA12 VAL 61 HA 0.01 0.20 0.82 -0.75 4.13 4.41 2dlsA12 VAL 61 HB 0.02 -0.08 0.12 -0.04 2.12 2.14 2dlsA12 VAL 61 HG13 0.02 0.02 -0.28 -0.04 0.97 0.68 2dlsA12 VAL 61 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 2dlsA12 THR 62 H 0.01 0.04 -0.10 -0.55 8.28 7.68 2dlsA12 THR 62 HA 0.01 0.12 0.62 -0.75 4.39 4.38 2dlsA12 THR 62 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 2dlsA12 THR 62 HG23 0.00 0.01 0.10 -0.04 1.22 1.29 2dlsA12 ASN 63 H 0.01 0.19 0.30 -0.55 8.53 8.49 2dlsA12 ASN 63 HA 0.01 0.10 0.51 -0.75 4.76 4.63 2dlsA12 ASN 63 HB2 0.01 -0.03 0.25 -0.04 2.88 3.07 2dlsA12 ASN 63 HB3 0.01 -0.06 0.09 -0.04 2.79 2.78 2dlsA12 ASN 63 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 2dlsA12 ASN 63 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.52 2dlsA12 SER 64 H 0.02 0.18 -0.24 -0.55 8.46 7.87 2dlsA12 SER 64 HA 0.02 0.15 0.85 -0.75 4.49 4.75 2dlsA12 SER 64 HB2 0.03 0.15 -0.02 -0.04 3.95 4.06 2dlsA12 SER 64 HB3 0.02 -0.26 0.14 -0.04 3.93 3.79 2dlsA12 SER 65 H 0.03 0.01 0.13 -0.55 8.46 8.09 2dlsA12 SER 65 HA 0.05 0.56 0.91 -0.75 4.49 5.26 2dlsA12 SER 65 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 2dlsA12 SER 65 HB3 0.06 -0.25 0.22 -0.04 3.93 3.91 2dlsA12 HIS 66 H 0.14 0.19 0.20 -0.55 8.41 8.39 2dlsA12 HIS 66 HA 0.03 0.10 0.58 -0.75 4.63 4.59 2dlsA12 HIS 66 HB2 0.02 0.11 -0.02 -0.04 3.26 3.33 2dlsA12 HIS 66 HB3 0.02 0.01 0.04 -0.04 3.20 3.22 2dlsA12 HIS 66 HD2 0.05 -0.05 -0.03 -0.04 6.97 6.90 2dlsA12 HIS 66 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2dlsA12 LEU 67 H 0.06 0.08 0.01 -0.55 8.37 7.97 2dlsA12 LEU 67 HA -0.08 0.10 0.34 -0.75 4.35 3.95 2dlsA12 LEU 67 HB2 0.01 -0.07 0.11 -0.04 1.64 1.65 2dlsA12 LEU 67 HB3 -0.01 0.09 -0.05 -0.04 1.64 1.63 2dlsA12 LEU 67 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2dlsA12 LEU 67 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2dlsA12 LEU 67 HD23 0.04 -0.01 0.04 -0.04 0.89 0.91 2dlsA12 GLU 68 H 0.01 0.01 -0.32 -0.55 8.60 7.75 2dlsA12 GLU 68 HA -0.00 0.09 0.31 -0.75 4.29 3.93 2dlsA12 GLU 68 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2dlsA12 GLU 68 HB3 0.01 0.11 -0.05 -0.04 1.99 2.02 2dlsA12 GLU 68 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 2dlsA12 GLU 68 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2dlsA12 VAL 69 H 0.02 0.25 -0.14 -0.55 8.24 7.82 2dlsA12 VAL 69 HA 0.03 0.05 0.26 -0.75 4.13 3.72 2dlsA12 VAL 69 HB 0.08 -0.00 0.11 -0.04 2.12 2.26 2dlsA12 VAL 69 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.84 2dlsA12 VAL 69 HG23 0.07 0.06 0.04 -0.04 0.95 1.08 2dlsA12 VAL 70 H -0.11 0.54 -0.23 -0.55 8.24 7.89 2dlsA12 VAL 70 HA -0.04 -0.06 0.30 -0.75 4.13 3.57 2dlsA12 VAL 70 HB -0.14 0.16 0.15 -0.04 2.12 2.25 2dlsA12 VAL 70 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 2dlsA12 VAL 70 HG23 -0.56 -0.06 -0.03 -0.04 0.95 0.26 2dlsA12 LYS 71 H -0.04 0.48 -0.06 -0.55 8.42 8.25 2dlsA12 LYS 71 HA -0.00 -0.03 0.34 -0.75 4.32 3.87 2dlsA12 LYS 71 HB2 -0.00 0.18 0.15 -0.04 1.87 2.15 2dlsA12 LYS 71 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 2dlsA12 LYS 71 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.41 2dlsA12 LYS 71 HG3 -0.02 0.19 0.13 -0.04 1.46 1.71 2dlsA12 LYS 71 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.50 2dlsA12 LYS 71 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2dlsA12 LYS 71 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dlsA12 LYS 71 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 2dlsA12 LEU 72 H 0.01 0.42 -0.34 -0.55 8.37 7.92 2dlsA12 LEU 72 HA 0.03 0.02 0.39 -0.75 4.35 4.03 2dlsA12 LEU 72 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 2dlsA12 LEU 72 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.48 2dlsA12 LEU 72 HG 0.02 -0.04 -0.07 -0.04 1.64 1.51 2dlsA12 LEU 72 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2dlsA12 LEU 72 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2dlsA12 ILE 73 H 0.05 0.66 0.01 -0.55 8.25 8.42 2dlsA12 ILE 73 HA 0.10 -0.08 0.33 -0.75 4.18 3.78 2dlsA12 ILE 73 HB 0.11 0.13 0.10 -0.04 1.89 2.18 2dlsA12 ILE 73 HG12 0.18 -0.08 -0.10 -0.04 1.49 1.45 2dlsA12 ILE 73 HG13 0.10 0.17 -0.17 -0.04 1.21 1.27 2dlsA12 ILE 73 HG23 0.25 -0.04 -0.13 -0.04 0.93 0.97 2dlsA12 ILE 73 HD13 0.19 -0.05 -0.23 -0.04 0.88 0.75 2dlsA12 LYS 74 H 0.07 0.58 -0.39 -0.55 8.42 8.13 2dlsA12 LYS 74 HA 0.11 0.04 0.53 -0.75 4.32 4.25 2dlsA12 LYS 74 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 2dlsA12 LYS 74 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2dlsA12 LYS 74 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.31 2dlsA12 LYS 74 HG3 0.05 0.02 -0.12 -0.04 1.46 1.37 2dlsA12 LYS 74 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 2dlsA12 LYS 74 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2dlsA12 LYS 74 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2dlsA12 LYS 74 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2dlsA12 SER 75 H 0.11 0.44 -0.46 -0.55 8.46 8.01 2dlsA12 SER 75 HA 0.01 0.09 0.94 -0.75 4.49 4.78 2dlsA12 SER 75 HB2 0.05 0.19 0.12 -0.04 3.95 4.28 2dlsA12 SER 75 HB3 0.02 -0.13 0.02 -0.04 3.93 3.80 2dlsA12 GLY 76 H -0.03 0.15 0.11 -0.55 8.43 8.11 2dlsA12 GLY 76 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 2dlsA12 GLY 76 HA3 -0.16 -0.02 0.53 -0.51 4.01 3.86 2dlsA12 ALA 77 H -0.47 0.03 0.32 -0.55 8.40 7.75 2dlsA12 ALA 77 HA -0.10 0.21 0.95 -0.75 4.34 4.64 2dlsA12 ALA 77 HB3 -0.16 -0.00 0.06 -0.04 1.41 1.26 2dlsA12 TYR 78 H -0.56 0.03 0.30 -0.55 8.29 7.51 2dlsA12 TYR 78 HA 0.37 0.20 1.07 -0.75 4.56 5.44 2dlsA12 TYR 78 HB2 0.07 -0.09 -0.08 -0.04 3.06 2.93 2dlsA12 TYR 78 HB3 0.13 -0.10 -0.26 -0.04 2.98 2.71 2dlsA12 TYR 78 HD2 0.05 0.02 -0.22 -0.04 7.15 6.96 2dlsA12 TYR 78 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 2dlsA12 VAL 79 H 0.17 0.45 0.35 -0.55 8.24 8.66 2dlsA12 VAL 79 HA 0.13 0.19 0.93 -0.75 4.13 4.64 2dlsA12 VAL 79 HB 0.09 0.31 0.02 -0.04 2.12 2.50 2dlsA12 VAL 79 HG13 -0.34 -0.02 0.09 -0.04 0.97 0.66 2dlsA12 VAL 79 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.65 2dlsA12 ALA 80 H 0.07 0.21 0.11 -0.55 8.40 8.25 2dlsA12 ALA 80 HA -0.03 0.22 0.75 -0.75 4.34 4.52 2dlsA12 ALA 80 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2dlsA12 LEU 81 H -0.08 0.69 0.42 -0.55 8.37 8.86 2dlsA12 LEU 81 HA -0.05 0.22 1.01 -0.75 4.35 4.78 2dlsA12 LEU 81 HB2 -0.16 -0.01 0.06 -0.04 1.64 1.49 2dlsA12 LEU 81 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.45 2dlsA12 LEU 81 HG -0.11 -0.01 -0.34 -0.04 1.64 1.14 2dlsA12 LEU 81 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.42 2dlsA12 LEU 81 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.66 2dlsA12 THR 82 H -0.04 0.54 0.27 -0.55 8.28 8.50 2dlsA12 THR 82 HA -0.04 0.23 1.03 -0.75 4.39 4.86 2dlsA12 THR 82 HB -0.03 -0.37 0.35 -0.04 4.32 4.23 2dlsA12 THR 82 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.03 2dlsA12 LEU 83 H -0.05 0.24 0.18 -0.55 8.37 8.18 2dlsA12 LEU 83 HA -0.05 0.30 0.90 -0.75 4.35 4.75 2dlsA12 LEU 83 HB2 -0.06 0.02 0.02 -0.04 1.64 1.58 2dlsA12 LEU 83 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2dlsA12 LEU 83 HG -0.11 0.04 -0.23 -0.04 1.64 1.31 2dlsA12 LEU 83 HD13 -0.13 0.00 -0.11 -0.04 0.93 0.65 2dlsA12 LEU 83 HD23 -0.11 0.00 -0.42 -0.04 0.89 0.32 2dlsA12 LEU 84 H -0.03 0.28 0.25 -0.55 8.37 8.32 2dlsA12 LEU 84 HA -0.02 0.15 1.05 -0.75 4.35 4.77 2dlsA12 LEU 84 HB2 -0.02 0.10 -0.03 -0.04 1.64 1.66 2dlsA12 LEU 84 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2dlsA12 LEU 84 HG -0.02 0.01 0.06 -0.04 1.64 1.66 2dlsA12 LEU 84 HD13 -0.02 -0.05 -0.41 -0.04 0.93 0.41 2dlsA12 LEU 84 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2dlsA12 GLY 85 H -0.02 0.44 0.25 -0.55 8.43 8.55 2dlsA12 GLY 85 HA2 -0.02 -0.06 0.42 -0.51 4.01 3.84 2dlsA12 GLY 85 HA3 -0.01 0.05 0.40 -0.51 4.01 3.94 2dlsA12 SER 86 H -0.02 0.04 0.27 -0.55 8.46 8.20 2dlsA12 SER 86 HA -0.01 0.20 0.77 -0.75 4.49 4.69 2dlsA12 SER 86 HB2 -0.02 -0.03 -0.08 -0.04 3.95 3.77 2dlsA12 SER 86 HB3 -0.02 -0.07 -0.08 -0.04 3.93 3.72 2dlsA12 SER 87 H -0.01 -0.08 0.07 -0.55 8.46 7.89 2dlsA12 SER 87 HA -0.01 0.05 0.43 -0.75 4.49 4.22 2dlsA12 SER 87 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2dlsA12 SER 87 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 2dlsA12 SER 88 H -0.01 0.17 0.25 -0.55 8.46 8.33 2dlsA12 SER 88 HA -0.01 0.14 0.87 -0.75 4.49 4.74 2dlsA12 SER 88 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2dlsA12 SER 88 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 2dlsA12 GLY 89 H -0.00 0.08 0.06 -0.55 8.43 8.02 2dlsA12 GLY 89 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 2dlsA12 GLY 89 HA3 -0.00 0.20 0.74 -0.51 4.01 4.43 2dlsA12 PRO 90 HA -0.00 0.11 0.36 -0.51 4.44 4.40 2dlsA12 PRO 90 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.25 2dlsA12 PRO 90 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2dlsA12 PRO 90 HG2 -0.00 0.03 -0.10 -0.04 2.03 1.92 2dlsA12 PRO 90 HG3 -0.00 0.05 -0.05 -0.04 2.03 1.99 2dlsA12 PRO 90 HD2 -0.00 0.01 -0.25 -0.04 3.68 3.40 2dlsA12 PRO 90 HD3 -0.00 0.17 -0.06 -0.04 3.65 3.72 2dlsA12 SER 91 H -0.00 -0.16 -0.66 -0.55 8.46 7.09 2dlsA12 SER 91 HA -0.00 -0.05 0.33 -0.75 4.49 4.01 2dlsA12 SER 91 HB2 -0.00 0.09 0.02 -0.04 3.95 4.01 2dlsA12 SER 91 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.87 2dlsA12 SER 92 H -0.00 0.02 0.20 -0.55 8.46 8.13 2dlsA12 SER 92 HA -0.00 0.07 0.43 -0.75 4.49 4.23 2dlsA12 SER 92 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2dlsA12 SER 92 HB3 -0.00 0.04 0.16 -0.04 3.93 4.08 2dlsA12 GLY 93 H -0.00 0.11 0.10 -0.55 8.43 8.09 2dlsA12 GLY 93 HA2 -0.00 0.14 0.21 -0.51 4.01 3.85 2dlsA12 GLY 93 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73