============================================================================= 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 16.314 8.937 4.692 -99.200 -91.000 PHE 21 1.000 10.111 4.216 -2.981 -99.200 -91.000 PHE 23 1.000 4.767 2.244 0.066 -99.200 -91.000 HIS 66 0.900 5.454 -6.746 2.572 -99.200 -91.000 TYR 78 0.840 8.427 7.088 -11.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA6 GLY 1 HA2 -0.00 -0.07 0.16 -0.51 4.01 3.59 2dlsA6 GLY 1 HA3 -0.00 -0.01 0.18 -0.51 4.01 3.67 2dlsA6 SER 2 H -0.00 0.05 0.09 -0.55 8.46 8.05 2dlsA6 SER 2 HA -0.00 0.18 0.73 -0.75 4.49 4.64 2dlsA6 SER 2 HB2 -0.00 0.01 0.04 -0.04 3.95 3.97 2dlsA6 SER 2 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.87 2dlsA6 SER 3 H -0.00 0.02 0.20 -0.55 8.46 8.13 2dlsA6 SER 3 HA -0.00 0.24 0.94 -0.75 4.49 4.92 2dlsA6 SER 3 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2dlsA6 SER 3 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 2dlsA6 GLY 4 H -0.00 0.05 0.23 -0.55 8.43 8.17 2dlsA6 GLY 4 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2dlsA6 GLY 4 HA3 -0.00 0.22 0.82 -0.51 4.01 4.54 2dlsA6 SER 5 H -0.00 0.25 0.16 -0.55 8.46 8.33 2dlsA6 SER 5 HA -0.00 0.13 0.86 -0.75 4.49 4.72 2dlsA6 SER 5 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2dlsA6 SER 5 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2dlsA6 SER 6 H -0.00 0.19 0.17 -0.55 8.46 8.27 2dlsA6 SER 6 HA -0.00 0.21 0.97 -0.75 4.49 4.92 2dlsA6 SER 6 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2dlsA6 SER 6 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.82 2dlsA6 GLY 7 H -0.00 0.14 0.14 -0.55 8.43 8.16 2dlsA6 GLY 7 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.88 2dlsA6 GLY 7 HA3 -0.00 0.24 0.80 -0.51 4.01 4.54 2dlsA6 VAL 8 H -0.00 0.24 0.24 -0.55 8.24 8.17 2dlsA6 VAL 8 HA -0.01 0.17 0.92 -0.75 4.13 4.46 2dlsA6 VAL 8 HB -0.01 0.00 -0.07 -0.04 2.12 2.00 2dlsA6 VAL 8 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.94 2dlsA6 VAL 8 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 2dlsA6 GLN 9 H -0.01 0.15 0.17 -0.55 8.47 8.24 2dlsA6 GLN 9 HA -0.01 0.04 1.02 -0.75 4.36 4.66 2dlsA6 GLN 9 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 2dlsA6 GLN 9 HB3 -0.01 0.29 0.04 -0.04 2.02 2.30 2dlsA6 GLN 9 HG2 -0.01 -0.02 -0.20 -0.04 2.40 2.13 2dlsA6 GLN 9 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 2dlsA6 GLN 9 HE21 -0.00 0.01 -0.10 -0.04 6.97 6.84 2dlsA6 GLN 9 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.56 2dlsA6 ARG 10 H -0.02 0.71 0.28 -0.55 8.46 8.89 2dlsA6 ARG 10 HA -0.02 0.16 0.96 -0.75 4.34 4.69 2dlsA6 ARG 10 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.76 2dlsA6 ARG 10 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 2dlsA6 ARG 10 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 2dlsA6 ARG 10 HG3 -0.02 0.10 -0.11 -0.04 1.67 1.60 2dlsA6 ARG 10 HD2 -0.02 -0.03 0.11 -0.04 3.22 3.24 2dlsA6 ARG 10 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 2dlsA6 CYS 11 H -0.02 0.18 0.17 -0.55 8.50 8.29 2dlsA6 CYS 11 HA -0.03 0.12 0.91 -0.75 4.58 4.83 2dlsA6 CYS 11 HB2 -0.03 -0.01 -0.03 -0.04 2.97 2.87 2dlsA6 CYS 11 HB3 -0.02 -0.00 -0.01 -0.04 2.97 2.89 2dlsA6 VAL 12 H -0.05 0.30 0.24 -0.55 8.24 8.18 2dlsA6 VAL 12 HA -0.05 0.20 0.84 -0.75 4.13 4.37 2dlsA6 VAL 12 HB -0.05 0.05 -0.21 -0.04 2.12 1.88 2dlsA6 VAL 12 HG13 -0.09 -0.04 0.03 -0.04 0.97 0.83 2dlsA6 VAL 12 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 2dlsA6 ILE 13 H -0.06 0.30 0.12 -0.55 8.25 8.06 2dlsA6 ILE 13 HA -0.06 0.19 0.84 -0.75 4.18 4.39 2dlsA6 ILE 13 HB -0.13 0.02 0.02 -0.04 1.89 1.76 2dlsA6 ILE 13 HG12 -0.08 -0.04 -0.11 -0.04 1.49 1.22 2dlsA6 ILE 13 HG13 -0.08 -0.11 -0.76 -0.04 1.21 0.23 2dlsA6 ILE 13 HG23 -0.23 0.02 -0.25 -0.04 0.93 0.42 2dlsA6 ILE 13 HD13 -0.14 0.01 -0.12 -0.04 0.88 0.59 2dlsA6 ILE 14 H -0.01 0.34 0.16 -0.55 8.25 8.18 2dlsA6 ILE 14 HA 0.04 0.19 0.88 -0.75 4.18 4.54 2dlsA6 ILE 14 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2dlsA6 ILE 14 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.40 2dlsA6 ILE 14 HG13 -0.10 -0.04 -0.20 -0.04 1.21 0.82 2dlsA6 ILE 14 HG23 0.19 -0.03 -0.27 -0.04 0.93 0.78 2dlsA6 ILE 14 HD13 -0.33 -0.02 -0.04 -0.04 0.88 0.45 2dlsA6 GLN 15 H 0.12 0.19 0.15 -0.55 8.47 8.39 2dlsA6 GLN 15 HA 0.30 0.23 0.99 -0.75 4.36 5.14 2dlsA6 GLN 15 HB2 0.19 0.05 0.00 -0.04 2.15 2.35 2dlsA6 GLN 15 HB3 0.15 -0.04 -0.09 -0.04 2.02 1.99 2dlsA6 GLN 15 HG2 0.08 -0.09 0.10 -0.04 2.40 2.45 2dlsA6 GLN 15 HG3 0.08 0.17 -0.20 -0.04 2.39 2.40 2dlsA6 GLN 15 HE21 0.06 0.09 -0.03 -0.04 6.97 7.05 2dlsA6 GLN 15 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 2dlsA6 LYS 16 H 0.13 0.51 0.27 -0.55 8.42 8.77 2dlsA6 LYS 16 HA -0.12 0.17 0.51 -0.75 4.32 4.12 2dlsA6 LYS 16 HB2 -0.22 -0.13 -0.03 -0.04 1.87 1.46 2dlsA6 LYS 16 HB3 -0.33 0.15 0.21 -0.04 1.79 1.78 2dlsA6 LYS 16 HG2 -0.01 -0.06 0.16 -0.04 1.46 1.51 2dlsA6 LYS 16 HG3 -0.06 -0.00 -0.16 -0.04 1.46 1.20 2dlsA6 LYS 16 HD2 -0.09 0.15 0.16 -0.04 1.69 1.86 2dlsA6 LYS 16 HD3 -0.05 -0.09 0.05 -0.04 1.68 1.55 2dlsA6 LYS 16 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.77 2dlsA6 LYS 16 HE3 -0.14 -0.01 -0.10 -0.04 2.99 2.69 2dlsA6 ASP 17 H -0.04 -0.11 0.13 -0.55 8.40 7.84 2dlsA6 ASP 17 HA 0.00 0.27 0.91 -0.75 4.63 5.06 2dlsA6 ASP 17 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 2dlsA6 ASP 17 HB3 0.03 -0.19 0.11 -0.04 2.70 2.61 2dlsA6 GLN 18 H -0.01 -0.17 0.08 -0.55 8.47 7.82 2dlsA6 GLN 18 HA -0.08 0.30 0.84 -0.75 4.36 4.67 2dlsA6 GLN 18 HB2 -0.02 0.06 -0.12 -0.04 2.15 2.03 2dlsA6 GLN 18 HB3 -0.01 -0.17 0.13 -0.04 2.02 1.93 2dlsA6 GLN 18 HG2 -0.11 -0.00 -0.02 -0.04 2.40 2.22 2dlsA6 GLN 18 HG3 -0.31 0.01 -0.14 -0.04 2.39 1.92 2dlsA6 GLN 18 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2dlsA6 GLN 18 HE22 -0.04 0.01 0.02 -0.04 7.69 7.65 2dlsA6 HIS 19 H 0.08 0.04 0.14 -0.55 8.41 8.13 2dlsA6 HIS 19 HA -0.05 0.21 0.58 -0.75 4.63 4.61 2dlsA6 HIS 19 HB2 -0.03 -0.10 0.10 -0.04 3.26 3.19 2dlsA6 HIS 19 HB3 -0.03 0.06 0.04 -0.04 3.20 3.23 2dlsA6 HIS 19 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.91 2dlsA6 HIS 19 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2dlsA6 GLY 20 H -0.04 -0.14 -0.11 -0.55 8.43 7.60 2dlsA6 GLY 20 HA2 -0.46 0.09 0.28 -0.51 4.01 3.40 2dlsA6 GLY 20 HA3 -0.41 0.27 0.71 -0.51 4.01 4.07 2dlsA6 PHE 21 H -0.04 0.32 0.04 -0.55 8.34 8.11 2dlsA6 PHE 21 HA 0.14 0.07 0.71 -0.75 4.62 4.78 2dlsA6 PHE 21 HB2 0.08 0.07 -0.02 -0.04 3.15 3.24 2dlsA6 PHE 21 HB3 0.39 -0.10 0.08 -0.04 3.06 3.39 2dlsA6 PHE 21 HD2 0.11 -0.09 -0.08 -0.04 7.28 7.17 2dlsA6 PHE 21 HE2 0.08 0.04 -0.07 -0.04 7.38 7.39 2dlsA6 PHE 21 HZ 0.06 0.17 -0.20 -0.04 7.32 7.31 2dlsA6 GLY 22 H 0.35 0.02 0.15 -0.55 8.43 8.41 2dlsA6 GLY 22 HA2 0.10 0.36 0.92 -0.51 4.01 4.88 2dlsA6 GLY 22 HA3 0.12 -0.07 0.45 -0.51 4.01 4.01 2dlsA6 PHE 23 H 0.17 0.28 -0.07 -0.55 8.34 8.17 2dlsA6 PHE 23 HA 0.03 0.25 1.03 -0.75 4.62 5.17 2dlsA6 PHE 23 HB2 0.02 0.11 0.05 -0.04 3.15 3.29 2dlsA6 PHE 23 HB3 0.04 -0.23 -0.08 -0.04 3.06 2.75 2dlsA6 PHE 23 HD2 0.03 -0.10 -0.15 -0.04 7.28 7.01 2dlsA6 PHE 23 HE2 -0.22 0.06 -0.14 -0.04 7.38 7.04 2dlsA6 PHE 23 HZ -0.14 0.07 -0.11 -0.04 7.32 7.10 2dlsA6 THR 24 H 0.06 0.56 0.30 -0.55 8.28 8.65 2dlsA6 THR 24 HA -0.27 0.20 0.98 -0.75 4.39 4.55 2dlsA6 THR 24 HB -0.07 0.10 0.06 -0.04 4.32 4.37 2dlsA6 THR 24 HG23 -0.07 0.03 -0.18 -0.04 1.22 0.97 2dlsA6 VAL 25 H -0.10 0.20 0.18 -0.55 8.24 7.97 2dlsA6 VAL 25 HA -0.02 0.11 1.09 -0.75 4.13 4.55 2dlsA6 VAL 25 HB -0.00 0.01 0.03 -0.04 2.12 2.11 2dlsA6 VAL 25 HG13 0.23 -0.02 -0.41 -0.04 0.97 0.73 2dlsA6 VAL 25 HG23 0.08 -0.00 -0.13 -0.04 0.95 0.86 2dlsA6 SER 26 H -0.12 0.39 0.29 -0.55 8.46 8.47 2dlsA6 SER 26 HA -0.52 0.01 0.49 -0.75 4.49 3.72 2dlsA6 SER 26 HB2 -0.20 0.18 0.07 -0.04 3.95 3.96 2dlsA6 SER 26 HB3 -0.11 -0.01 -0.11 -0.04 3.93 3.66 2dlsA6 GLY 27 H -0.10 0.04 0.12 -0.55 8.43 7.94 2dlsA6 GLY 27 HA2 -0.02 -0.11 0.42 -0.51 4.01 3.78 2dlsA6 GLY 27 HA3 -0.02 0.42 0.98 -0.51 4.01 4.88 2dlsA6 ASP 28 H 0.00 0.06 0.15 -0.55 8.40 8.07 2dlsA6 ASP 28 HA 0.03 -0.01 0.57 -0.75 4.63 4.47 2dlsA6 ASP 28 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2dlsA6 ASP 28 HB3 0.01 -0.11 0.22 -0.04 2.70 2.77 2dlsA6 ARG 29 H 0.01 0.02 0.09 -0.55 8.46 8.02 2dlsA6 ARG 29 HA 0.01 0.09 0.30 -0.75 4.34 3.98 2dlsA6 ARG 29 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 2dlsA6 ARG 29 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 2dlsA6 ARG 29 HG2 0.01 0.03 0.07 -0.04 1.67 1.74 2dlsA6 ARG 29 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 2dlsA6 ARG 29 HD2 0.01 0.00 -0.21 -0.04 3.22 2.98 2dlsA6 ARG 29 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2dlsA6 ILE 30 H 0.01 -0.05 -0.17 -0.55 8.25 7.49 2dlsA6 ILE 30 HA 0.01 0.25 0.89 -0.75 4.18 4.57 2dlsA6 ILE 30 HB 0.00 -0.03 -0.09 -0.04 1.89 1.73 2dlsA6 ILE 30 HG12 0.00 0.09 -0.24 -0.04 1.49 1.30 2dlsA6 ILE 30 HG13 0.00 -0.15 -0.15 -0.04 1.21 0.88 2dlsA6 ILE 30 HG23 0.01 0.04 0.02 -0.04 0.93 0.95 2dlsA6 ILE 30 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 2dlsA6 VAL 31 H 0.01 0.24 0.09 -0.55 8.24 8.04 2dlsA6 VAL 31 HA -0.00 0.24 0.85 -0.75 4.13 4.46 2dlsA6 VAL 31 HB 0.04 -0.01 0.07 -0.04 2.12 2.18 2dlsA6 VAL 31 HG13 0.06 -0.04 -0.19 -0.04 0.97 0.77 2dlsA6 VAL 31 HG23 0.06 0.09 -0.32 -0.04 0.95 0.74 2dlsA6 LEU 32 H -0.01 0.41 0.24 -0.55 8.37 8.46 2dlsA6 LEU 32 HA 0.01 0.35 1.08 -0.75 4.35 5.04 2dlsA6 LEU 32 HB2 -0.00 -0.03 -0.02 -0.04 1.64 1.55 2dlsA6 LEU 32 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2dlsA6 LEU 32 HG -0.00 -0.15 -0.34 -0.04 1.64 1.11 2dlsA6 LEU 32 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2dlsA6 LEU 32 HD23 0.00 0.06 -0.17 -0.04 0.89 0.75 2dlsA6 VAL 33 H 0.02 0.44 0.14 -0.55 8.24 8.29 2dlsA6 VAL 33 HA 0.10 0.07 0.48 -0.75 4.13 4.02 2dlsA6 VAL 33 HB 0.03 -0.09 0.06 -0.04 2.12 2.08 2dlsA6 VAL 33 HG13 0.10 -0.02 -0.42 -0.04 0.97 0.59 2dlsA6 VAL 33 HG23 0.04 0.02 -0.10 -0.04 0.95 0.88 2dlsA6 GLN 34 H 0.02 0.42 0.55 -0.55 8.47 8.91 2dlsA6 GLN 34 HA -0.00 0.05 0.43 -0.75 4.36 4.09 2dlsA6 GLN 34 HB2 -0.04 -0.03 -0.05 -0.04 2.15 1.99 2dlsA6 GLN 34 HB3 -0.02 -0.04 -0.00 -0.04 2.02 1.91 2dlsA6 GLN 34 HG2 -0.01 -0.00 -0.15 -0.04 2.40 2.19 2dlsA6 GLN 34 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.30 2dlsA6 GLN 34 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 2dlsA6 GLN 34 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.56 2dlsA6 SER 35 H 0.03 0.34 0.18 -0.55 8.46 8.47 2dlsA6 SER 35 HA 0.03 0.16 0.61 -0.75 4.49 4.52 2dlsA6 SER 35 HB2 0.01 0.06 -0.29 -0.04 3.95 3.69 2dlsA6 SER 35 HB3 0.01 -0.06 -0.10 -0.04 3.93 3.75 2dlsA6 VAL 36 H 0.04 0.26 0.12 -0.55 8.24 8.10 2dlsA6 VAL 36 HA 0.10 0.15 1.11 -0.75 4.13 4.74 2dlsA6 VAL 36 HB 0.04 0.01 0.14 -0.04 2.12 2.27 2dlsA6 VAL 36 HG13 0.06 0.03 -0.00 -0.04 0.97 1.02 2dlsA6 VAL 36 HG23 0.07 0.05 -0.30 -0.04 0.95 0.73 2dlsA6 ARG 37 H 0.08 0.67 0.33 -0.55 8.46 8.98 2dlsA6 ARG 37 HA 0.03 0.12 0.41 -0.75 4.34 4.14 2dlsA6 ARG 37 HB2 0.04 0.02 0.21 -0.04 1.90 2.13 2dlsA6 ARG 37 HB3 0.05 -0.22 0.09 -0.04 1.80 1.67 2dlsA6 ARG 37 HG2 0.01 0.11 -0.11 -0.04 1.67 1.64 2dlsA6 ARG 37 HG3 0.00 0.04 0.05 -0.04 1.67 1.72 2dlsA6 ARG 37 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 2dlsA6 ARG 37 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.16 2dlsA6 PRO 38 HA 0.02 0.05 0.49 -0.51 4.44 4.49 2dlsA6 PRO 38 HB2 0.01 0.06 0.13 -0.04 2.28 2.43 2dlsA6 PRO 38 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 2dlsA6 PRO 38 HG2 0.01 0.04 0.16 -0.04 2.03 2.20 2dlsA6 PRO 38 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 2dlsA6 PRO 38 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 2dlsA6 PRO 38 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2dlsA6 GLY 39 H 0.03 0.17 0.27 -0.55 8.43 8.35 2dlsA6 GLY 39 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2dlsA6 GLY 39 HA3 0.02 0.17 0.61 -0.51 4.01 4.30 2dlsA6 GLY 40 H 0.05 0.18 -0.11 -0.55 8.43 8.00 2dlsA6 GLY 40 HA2 0.06 0.23 0.54 -0.51 4.01 4.32 2dlsA6 GLY 40 HA3 0.07 -0.13 0.34 -0.51 4.01 3.78 2dlsA6 ALA 41 H 0.12 -0.09 0.17 -0.55 8.40 8.05 2dlsA6 ALA 41 HA 0.08 0.38 0.94 -0.75 4.34 4.98 2dlsA6 ALA 41 HB3 0.18 -0.02 0.02 -0.04 1.41 1.55 2dlsA6 ALA 42 H 0.16 -0.09 0.15 -0.55 8.40 8.08 2dlsA6 ALA 42 HA -0.04 0.16 0.36 -0.75 4.34 4.07 2dlsA6 ALA 42 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 2dlsA6 MET 43 H 0.05 0.02 -0.11 -0.55 8.47 7.89 2dlsA6 MET 43 HA 0.01 0.13 0.42 -0.75 4.52 4.33 2dlsA6 MET 43 HB2 0.03 0.09 0.12 -0.04 2.15 2.36 2dlsA6 MET 43 HB3 0.03 -0.11 0.01 -0.04 2.03 1.92 2dlsA6 MET 43 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.55 2dlsA6 MET 43 HG3 0.01 0.08 -0.22 -0.04 2.56 2.39 2dlsA6 MET 43 HE3 0.02 -0.02 0.02 -0.04 2.10 2.08 2dlsA6 LYS 44 H 0.03 -0.01 -0.51 -0.55 8.42 7.38 2dlsA6 LYS 44 HA 0.01 0.04 0.29 -0.75 4.32 3.90 2dlsA6 LYS 44 HB2 0.03 0.18 0.09 -0.04 1.87 2.13 2dlsA6 LYS 44 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2dlsA6 LYS 44 HG2 0.04 -0.21 -0.23 -0.04 1.46 1.01 2dlsA6 LYS 44 HG3 0.04 0.10 0.02 -0.04 1.46 1.58 2dlsA6 LYS 44 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2dlsA6 LYS 44 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.52 2dlsA6 LYS 44 HE2 0.03 -0.00 -0.14 -0.04 2.99 2.83 2dlsA6 LYS 44 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 2dlsA6 ALA 45 H 0.00 0.26 -0.32 -0.55 8.40 7.79 2dlsA6 ALA 45 HA -0.01 0.07 0.49 -0.75 4.34 4.13 2dlsA6 ALA 45 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.31 2dlsA6 GLY 46 H -0.02 0.22 -0.19 -0.55 8.43 7.90 2dlsA6 GLY 46 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2dlsA6 GLY 46 HA3 -0.02 0.17 0.92 -0.51 4.01 4.58 2dlsA6 VAL 47 H -0.02 0.15 0.04 -0.55 8.24 7.86 2dlsA6 VAL 47 HA -0.04 0.20 0.89 -0.75 4.13 4.43 2dlsA6 VAL 47 HB -0.05 -0.18 -0.16 -0.04 2.12 1.68 2dlsA6 VAL 47 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 2dlsA6 VAL 47 HG23 -0.13 0.05 -0.27 -0.04 0.95 0.55 2dlsA6 LYS 48 H -0.01 0.25 0.10 -0.55 8.42 8.20 2dlsA6 LYS 48 HA 0.01 0.13 0.84 -0.75 4.32 4.55 2dlsA6 LYS 48 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2dlsA6 LYS 48 HB3 0.00 0.03 -0.16 -0.04 1.79 1.62 2dlsA6 LYS 48 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2dlsA6 LYS 48 HG3 -0.00 0.05 -0.08 -0.04 1.46 1.38 2dlsA6 LYS 48 HD2 -0.01 0.03 -0.16 -0.04 1.69 1.51 2dlsA6 LYS 48 HD3 -0.01 -0.13 -0.13 -0.04 1.68 1.37 2dlsA6 LYS 48 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 2dlsA6 LYS 48 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2dlsA6 GLU 49 H 0.01 0.10 0.09 -0.55 8.60 8.26 2dlsA6 GLU 49 HA 0.02 0.14 0.37 -0.75 4.29 4.06 2dlsA6 GLU 49 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2dlsA6 GLU 49 HB3 0.01 0.11 0.06 -0.04 1.99 2.12 2dlsA6 GLU 49 HG2 0.02 0.06 -0.22 -0.04 2.34 2.16 2dlsA6 GLU 49 HG3 0.02 -0.13 0.08 -0.04 2.34 2.27 2dlsA6 GLY 50 H 0.01 0.25 0.23 -0.55 8.43 8.37 2dlsA6 GLY 50 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 2dlsA6 GLY 50 HA3 0.00 0.21 0.88 -0.51 4.01 4.59 2dlsA6 ASP 51 H 0.00 0.38 -0.05 -0.55 8.40 8.18 2dlsA6 ASP 51 HA -0.01 0.09 0.43 -0.75 4.63 4.39 2dlsA6 ASP 51 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 2dlsA6 ASP 51 HB3 -0.02 -0.03 -0.07 -0.04 2.70 2.55 2dlsA6 ARG 52 H -0.01 0.18 0.25 -0.55 8.46 8.34 2dlsA6 ARG 52 HA 0.00 0.22 1.07 -0.75 4.34 4.88 2dlsA6 ARG 52 HB2 -0.00 0.07 0.03 -0.04 1.90 1.97 2dlsA6 ARG 52 HB3 -0.00 -0.01 0.23 -0.04 1.80 1.97 2dlsA6 ARG 52 HG2 0.00 0.03 -0.26 -0.04 1.67 1.40 2dlsA6 ARG 52 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 2dlsA6 ARG 52 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 2dlsA6 ARG 52 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2dlsA6 ILE 53 H 0.01 0.44 0.21 -0.55 8.25 8.36 2dlsA6 ILE 53 HA -0.01 0.02 0.38 -0.75 4.18 3.82 2dlsA6 ILE 53 HB 0.02 0.05 0.03 -0.04 1.89 1.95 2dlsA6 ILE 53 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.25 2dlsA6 ILE 53 HG13 0.00 -0.05 -0.12 -0.04 1.21 1.00 2dlsA6 ILE 53 HG23 0.00 -0.04 -0.14 -0.04 0.93 0.72 2dlsA6 ILE 53 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 2dlsA6 ILE 54 H -0.01 0.51 0.33 -0.55 8.25 8.54 2dlsA6 ILE 54 HA 0.00 0.16 0.92 -0.75 4.18 4.52 2dlsA6 ILE 54 HB -0.00 -0.04 0.10 -0.04 1.89 1.91 2dlsA6 ILE 54 HG12 -0.01 0.18 0.12 -0.04 1.49 1.75 2dlsA6 ILE 54 HG13 -0.00 -0.07 -0.14 -0.04 1.21 0.95 2dlsA6 ILE 54 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2dlsA6 ILE 54 HD13 -0.00 0.04 -0.18 -0.04 0.88 0.70 2dlsA6 LYS 55 H -0.00 0.20 0.32 -0.55 8.42 8.38 2dlsA6 LYS 55 HA 0.00 0.18 0.87 -0.75 4.32 4.62 2dlsA6 LYS 55 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 2dlsA6 LYS 55 HB3 -0.00 -0.09 -0.14 -0.04 1.79 1.52 2dlsA6 LYS 55 HG2 0.00 0.07 -0.20 -0.04 1.46 1.29 2dlsA6 LYS 55 HG3 0.00 0.07 -0.25 -0.04 1.46 1.24 2dlsA6 LYS 55 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 2dlsA6 LYS 55 HD3 -0.00 -0.04 -0.10 -0.04 1.68 1.50 2dlsA6 LYS 55 HE2 0.00 0.11 -0.04 -0.04 2.99 3.01 2dlsA6 LYS 55 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 2dlsA6 VAL 56 H 0.00 0.63 0.02 -0.55 8.24 8.35 2dlsA6 VAL 56 HA -0.00 0.26 0.89 -0.75 4.13 4.53 2dlsA6 VAL 56 HB 0.01 0.06 0.05 -0.04 2.12 2.19 2dlsA6 VAL 56 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 2dlsA6 VAL 56 HG23 0.01 0.02 -0.21 -0.04 0.95 0.74 2dlsA6 ASN 57 H 0.00 0.27 0.06 -0.55 8.53 8.32 2dlsA6 ASN 57 HA 0.02 0.01 0.33 -0.75 4.76 4.36 2dlsA6 ASN 57 HB2 0.04 0.02 0.23 -0.04 2.88 3.13 2dlsA6 ASN 57 HB3 0.04 -0.07 0.09 -0.04 2.79 2.81 2dlsA6 ASN 57 HD21 0.03 -0.01 -0.10 -0.04 7.03 6.91 2dlsA6 ASN 57 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 2dlsA6 GLY 58 H 0.01 -0.04 -0.69 -0.55 8.43 7.16 2dlsA6 GLY 58 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 2dlsA6 GLY 58 HA3 0.01 0.22 0.73 -0.51 4.01 4.46 2dlsA6 THR 59 H 0.01 0.53 -0.36 -0.55 8.28 7.91 2dlsA6 THR 59 HA 0.01 0.00 0.48 -0.75 4.39 4.13 2dlsA6 THR 59 HB 0.01 0.06 0.12 -0.04 4.32 4.47 2dlsA6 THR 59 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 2dlsA6 MET 60 H 0.01 0.13 0.24 -0.55 8.47 8.30 2dlsA6 MET 60 HA 0.01 0.02 0.61 -0.75 4.52 4.41 2dlsA6 MET 60 HB2 0.00 0.05 0.17 -0.04 2.15 2.33 2dlsA6 MET 60 HB3 0.00 0.02 0.13 -0.04 2.03 2.15 2dlsA6 MET 60 HG2 0.00 -0.05 -0.00 -0.04 2.63 2.55 2dlsA6 MET 60 HG3 0.00 0.04 0.14 -0.04 2.56 2.71 2dlsA6 MET 60 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2dlsA6 VAL 61 H 0.01 0.34 0.26 -0.55 8.24 8.29 2dlsA6 VAL 61 HA 0.01 0.20 0.75 -0.75 4.13 4.34 2dlsA6 VAL 61 HB 0.02 -0.00 0.04 -0.04 2.12 2.14 2dlsA6 VAL 61 HG13 0.01 0.03 -0.34 -0.04 0.97 0.63 2dlsA6 VAL 61 HG23 0.02 0.04 -0.29 -0.04 0.95 0.68 2dlsA6 THR 62 H 0.01 0.01 0.00 -0.55 8.28 7.75 2dlsA6 THR 62 HA 0.01 0.08 0.58 -0.75 4.39 4.30 2dlsA6 THR 62 HB 0.01 0.02 0.01 -0.04 4.32 4.32 2dlsA6 THR 62 HG23 0.00 0.02 0.10 -0.04 1.22 1.30 2dlsA6 ASN 63 H 0.01 0.25 0.36 -0.55 8.53 8.60 2dlsA6 ASN 63 HA 0.01 0.18 0.49 -0.75 4.76 4.69 2dlsA6 ASN 63 HB2 0.01 -0.09 -0.18 -0.04 2.88 2.57 2dlsA6 ASN 63 HB3 0.01 0.18 0.29 -0.04 2.79 3.23 2dlsA6 ASN 63 HD21 0.01 -0.07 0.06 -0.04 7.03 6.98 2dlsA6 ASN 63 HD22 0.01 0.03 0.23 -0.04 7.74 7.97 2dlsA6 SER 64 H 0.02 0.32 -0.05 -0.55 8.46 8.20 2dlsA6 SER 64 HA 0.01 0.07 0.87 -0.75 4.49 4.68 2dlsA6 SER 64 HB2 0.01 -0.03 -0.32 -0.04 3.95 3.58 2dlsA6 SER 64 HB3 0.02 0.07 -0.06 -0.04 3.93 3.92 2dlsA6 SER 65 H 0.02 0.03 0.10 -0.55 8.46 8.06 2dlsA6 SER 65 HA 0.04 0.16 0.44 -0.75 4.49 4.38 2dlsA6 SER 65 HB2 0.03 -0.12 0.13 -0.04 3.95 3.96 2dlsA6 SER 65 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 2dlsA6 HIS 66 H 0.12 0.07 0.14 -0.55 8.41 8.19 2dlsA6 HIS 66 HA 0.00 0.21 0.40 -0.75 4.63 4.49 2dlsA6 HIS 66 HB2 -0.00 0.08 0.11 -0.04 3.26 3.41 2dlsA6 HIS 66 HB3 -0.01 -0.13 0.18 -0.04 3.20 3.20 2dlsA6 HIS 66 HD2 -0.00 0.03 -0.11 -0.04 6.97 6.85 2dlsA6 HIS 66 HE1 -0.04 0.02 0.00 -0.04 7.75 7.68 2dlsA6 LEU 67 H -0.02 0.11 0.03 -0.55 8.37 7.94 2dlsA6 LEU 67 HA -0.27 0.07 0.32 -0.75 4.35 3.71 2dlsA6 LEU 67 HB2 -0.05 -0.01 0.12 -0.04 1.64 1.67 2dlsA6 LEU 67 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 2dlsA6 LEU 67 HG -0.07 0.02 -0.06 -0.04 1.64 1.49 2dlsA6 LEU 67 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 2dlsA6 LEU 67 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.80 2dlsA6 GLU 68 H -0.03 0.02 -0.38 -0.55 8.60 7.66 2dlsA6 GLU 68 HA -0.02 0.02 0.27 -0.75 4.29 3.80 2dlsA6 GLU 68 HB2 0.00 0.15 -0.08 -0.04 2.09 2.12 2dlsA6 GLU 68 HB3 -0.00 0.08 -0.09 -0.04 1.99 1.93 2dlsA6 GLU 68 HG2 -0.00 -0.11 0.00 -0.04 2.34 2.19 2dlsA6 GLU 68 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 2dlsA6 VAL 69 H -0.01 0.41 -0.36 -0.55 8.24 7.72 2dlsA6 VAL 69 HA 0.00 0.03 0.44 -0.75 4.13 3.86 2dlsA6 VAL 69 HB 0.06 0.04 0.06 -0.04 2.12 2.24 2dlsA6 VAL 69 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 2dlsA6 VAL 69 HG23 0.04 0.06 -0.05 -0.04 0.95 0.96 2dlsA6 VAL 70 H -0.16 0.63 -0.04 -0.55 8.24 8.13 2dlsA6 VAL 70 HA -0.10 -0.06 0.28 -0.75 4.13 3.50 2dlsA6 VAL 70 HB -0.20 0.14 0.14 -0.04 2.12 2.16 2dlsA6 VAL 70 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2dlsA6 VAL 70 HG23 -0.77 -0.03 -0.25 -0.04 0.95 -0.14 2dlsA6 LYS 71 H -0.06 0.47 -0.34 -0.55 8.42 7.94 2dlsA6 LYS 71 HA -0.02 0.03 0.33 -0.75 4.32 3.91 2dlsA6 LYS 71 HB2 -0.02 0.19 0.06 -0.04 1.87 2.05 2dlsA6 LYS 71 HB3 -0.01 0.00 -0.08 -0.04 1.79 1.66 2dlsA6 LYS 71 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 2dlsA6 LYS 71 HG3 -0.03 -0.07 -0.02 -0.04 1.46 1.30 2dlsA6 LYS 71 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.49 2dlsA6 LYS 71 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.61 2dlsA6 LYS 71 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 2dlsA6 LYS 71 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dlsA6 LEU 72 H -0.01 0.28 -0.25 -0.55 8.37 7.84 2dlsA6 LEU 72 HA 0.01 -0.00 0.29 -0.75 4.35 3.89 2dlsA6 LEU 72 HB2 0.01 0.18 0.17 -0.04 1.64 1.95 2dlsA6 LEU 72 HB3 0.01 -0.07 -0.08 -0.04 1.64 1.46 2dlsA6 LEU 72 HG 0.00 0.06 0.04 -0.04 1.64 1.70 2dlsA6 LEU 72 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2dlsA6 LEU 72 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2dlsA6 ILE 73 H -0.00 0.46 -0.21 -0.55 8.25 7.95 2dlsA6 ILE 73 HA -0.04 -0.03 0.34 -0.75 4.18 3.69 2dlsA6 ILE 73 HB -0.02 0.10 0.06 -0.04 1.89 1.99 2dlsA6 ILE 73 HG12 0.10 -0.04 -0.10 -0.04 1.49 1.40 2dlsA6 ILE 73 HG13 0.05 0.09 -0.11 -0.04 1.21 1.20 2dlsA6 ILE 73 HG23 -0.10 -0.03 -0.18 -0.04 0.93 0.58 2dlsA6 ILE 73 HD13 0.21 -0.03 -0.16 -0.04 0.88 0.86 2dlsA6 LYS 74 H 0.00 0.64 -0.18 -0.55 8.42 8.33 2dlsA6 LYS 74 HA 0.21 0.01 0.50 -0.75 4.32 4.29 2dlsA6 LYS 74 HB2 0.02 0.06 0.15 -0.04 1.87 2.07 2dlsA6 LYS 74 HB3 0.07 -0.06 0.11 -0.04 1.79 1.87 2dlsA6 LYS 74 HG2 0.14 -0.04 -0.04 -0.04 1.46 1.47 2dlsA6 LYS 74 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 2dlsA6 LYS 74 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 2dlsA6 LYS 74 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2dlsA6 LYS 74 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2dlsA6 LYS 74 HE3 0.06 0.06 -0.01 -0.04 2.99 3.06 2dlsA6 SER 75 H 0.14 0.57 -0.03 -0.55 8.46 8.59 2dlsA6 SER 75 HA 0.05 -0.00 0.53 -0.75 4.49 4.32 2dlsA6 SER 75 HB2 0.02 0.24 -0.27 -0.04 3.95 3.91 2dlsA6 SER 75 HB3 0.03 0.09 -0.11 -0.04 3.93 3.90 2dlsA6 GLY 76 H 0.00 0.06 0.13 -0.55 8.43 8.08 2dlsA6 GLY 76 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.79 2dlsA6 GLY 76 HA3 -0.09 0.02 0.43 -0.51 4.01 3.85 2dlsA6 ALA 77 H -0.31 0.03 0.26 -0.55 8.40 7.84 2dlsA6 ALA 77 HA -0.03 0.19 0.86 -0.75 4.34 4.61 2dlsA6 ALA 77 HB3 -0.15 -0.00 0.10 -0.04 1.41 1.32 2dlsA6 TYR 78 H -0.48 0.02 0.25 -0.55 8.29 7.53 2dlsA6 TYR 78 HA 0.26 0.26 1.00 -0.75 4.56 5.32 2dlsA6 TYR 78 HB2 0.06 -0.04 -0.06 -0.04 3.06 2.98 2dlsA6 TYR 78 HB3 0.09 -0.07 -0.05 -0.04 2.98 2.92 2dlsA6 TYR 78 HD2 0.04 0.02 -0.21 -0.04 7.15 6.96 2dlsA6 TYR 78 HE2 0.02 0.01 -0.02 -0.04 6.85 6.83 2dlsA6 VAL 79 H 0.16 0.30 0.25 -0.55 8.24 8.39 2dlsA6 VAL 79 HA 0.11 0.15 0.96 -0.75 4.13 4.60 2dlsA6 VAL 79 HB -0.04 0.31 0.01 -0.04 2.12 2.36 2dlsA6 VAL 79 HG13 -0.26 -0.03 0.08 -0.04 0.97 0.72 2dlsA6 VAL 79 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.70 2dlsA6 ALA 80 H 0.06 0.17 0.15 -0.55 8.40 8.23 2dlsA6 ALA 80 HA -0.03 0.25 0.80 -0.75 4.34 4.60 2dlsA6 ALA 80 HB3 -0.00 -0.06 0.12 -0.04 1.41 1.42 2dlsA6 LEU 81 H -0.06 0.70 0.37 -0.55 8.37 8.84 2dlsA6 LEU 81 HA -0.03 0.26 1.05 -0.75 4.35 4.87 2dlsA6 LEU 81 HB2 -0.11 -0.03 0.11 -0.04 1.64 1.56 2dlsA6 LEU 81 HB3 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2dlsA6 LEU 81 HG -0.13 0.08 -0.46 -0.04 1.64 1.09 2dlsA6 LEU 81 HD13 -0.37 -0.02 -0.12 -0.04 0.93 0.38 2dlsA6 LEU 81 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.75 2dlsA6 THR 82 H -0.02 0.57 0.19 -0.55 8.28 8.47 2dlsA6 THR 82 HA -0.02 0.27 0.87 -0.75 4.39 4.74 2dlsA6 THR 82 HB -0.01 -0.25 0.27 -0.04 4.32 4.29 2dlsA6 THR 82 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.07 2dlsA6 LEU 83 H -0.03 0.46 0.33 -0.55 8.37 8.59 2dlsA6 LEU 83 HA -0.02 0.28 0.76 -0.75 4.35 4.62 2dlsA6 LEU 83 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 2dlsA6 LEU 83 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 2dlsA6 LEU 83 HG -0.05 0.15 -0.06 -0.04 1.64 1.65 2dlsA6 LEU 83 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.77 2dlsA6 LEU 83 HD23 -0.04 -0.01 -0.38 -0.04 0.89 0.43 2dlsA6 LEU 84 H -0.01 0.34 0.30 -0.55 8.37 8.45 2dlsA6 LEU 84 HA -0.01 0.05 1.04 -0.75 4.35 4.68 2dlsA6 LEU 84 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.52 2dlsA6 LEU 84 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.63 2dlsA6 LEU 84 HG -0.01 -0.06 -0.15 -0.04 1.64 1.39 2dlsA6 LEU 84 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2dlsA6 LEU 84 HD23 -0.00 0.07 -0.36 -0.04 0.89 0.56 2dlsA6 GLY 85 H -0.01 0.30 0.18 -0.55 8.43 8.35 2dlsA6 GLY 85 HA2 -0.01 0.19 0.85 -0.51 4.01 4.53 2dlsA6 GLY 85 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 2dlsA6 SER 86 H -0.01 0.10 0.20 -0.55 8.46 8.21 2dlsA6 SER 86 HA -0.00 0.11 0.58 -0.75 4.49 4.42 2dlsA6 SER 86 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2dlsA6 SER 86 HB3 -0.00 -0.10 0.23 -0.04 3.93 4.02 2dlsA6 SER 87 H -0.00 0.28 0.24 -0.55 8.46 8.43 2dlsA6 SER 87 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2dlsA6 SER 87 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2dlsA6 SER 87 HB3 -0.00 -0.01 -0.39 -0.04 3.93 3.48 2dlsA6 SER 88 H -0.00 0.14 0.16 -0.55 8.46 8.22 2dlsA6 SER 88 HA -0.00 0.13 0.73 -0.75 4.49 4.60 2dlsA6 SER 88 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.97 2dlsA6 SER 88 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 2dlsA6 GLY 89 H -0.00 0.06 0.13 -0.55 8.43 8.07 2dlsA6 GLY 89 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 2dlsA6 GLY 89 HA3 -0.00 0.20 0.93 -0.51 4.01 4.63 2dlsA6 PRO 90 HA -0.00 0.10 0.42 -0.51 4.44 4.45 2dlsA6 PRO 90 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 2dlsA6 PRO 90 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2dlsA6 PRO 90 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2dlsA6 PRO 90 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2dlsA6 PRO 90 HD2 -0.00 0.12 0.25 -0.04 3.68 4.01 2dlsA6 PRO 90 HD3 -0.00 -0.00 0.24 -0.04 3.65 3.84 2dlsA6 SER 91 H -0.00 0.14 0.05 -0.55 8.46 8.11 2dlsA6 SER 91 HA -0.00 0.18 0.92 -0.75 4.49 4.84 2dlsA6 SER 91 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 2dlsA6 SER 91 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2dlsA6 SER 92 H -0.00 0.15 -0.05 -0.55 8.46 8.00 2dlsA6 SER 92 HA -0.00 0.05 0.36 -0.75 4.49 4.15 2dlsA6 SER 92 HB2 -0.00 0.02 0.07 -0.04 3.95 4.01 2dlsA6 SER 92 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2dlsA6 GLY 93 H -0.00 0.11 0.07 -0.55 8.43 8.06 2dlsA6 GLY 93 HA2 -0.00 0.17 0.28 -0.51 4.01 3.95 2dlsA6 GLY 93 HA3 -0.00 0.03 0.21 -0.51 4.01 3.74