============================================================================= 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 18.843 10.192 -0.641 -99.200 -91.000 PHE 21 1.000 9.626 3.603 -2.811 -99.200 -91.000 PHE 23 1.000 4.651 2.520 0.207 -99.200 -91.000 HIS 66 0.900 6.112 -5.576 2.080 -99.200 -91.000 TYR 78 0.840 8.696 7.018 -11.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA17 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.61 2dlsA17 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.60 2dlsA17 SER 2 H -0.00 0.05 0.06 -0.55 8.46 8.03 2dlsA17 SER 2 HA -0.00 0.07 0.56 -0.75 4.49 4.36 2dlsA17 SER 2 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.97 2dlsA17 SER 2 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 2dlsA17 SER 3 H -0.00 0.10 0.18 -0.55 8.46 8.19 2dlsA17 SER 3 HA 0.00 0.09 0.63 -0.75 4.49 4.46 2dlsA17 SER 3 HB2 0.00 -0.00 0.10 -0.04 3.95 4.00 2dlsA17 SER 3 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2dlsA17 GLY 4 H 0.00 0.06 0.07 -0.55 8.43 8.01 2dlsA17 GLY 4 HA2 -0.00 -0.09 0.39 -0.51 4.01 3.80 2dlsA17 GLY 4 HA3 -0.00 0.13 0.46 -0.51 4.01 4.09 2dlsA17 SER 5 H -0.00 0.01 0.06 -0.55 8.46 7.98 2dlsA17 SER 5 HA -0.00 0.02 0.29 -0.75 4.49 4.04 2dlsA17 SER 5 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2dlsA17 SER 5 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2dlsA17 SER 6 H -0.00 0.04 0.13 -0.55 8.46 8.08 2dlsA17 SER 6 HA -0.00 0.19 0.63 -0.75 4.49 4.55 2dlsA17 SER 6 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2dlsA17 SER 6 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.93 2dlsA17 GLY 7 H -0.00 0.15 0.16 -0.55 8.43 8.20 2dlsA17 GLY 7 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 2dlsA17 GLY 7 HA3 -0.00 0.18 0.80 -0.51 4.01 4.48 2dlsA17 VAL 8 H -0.01 0.23 0.09 -0.55 8.24 8.00 2dlsA17 VAL 8 HA -0.01 0.13 0.74 -0.75 4.13 4.24 2dlsA17 VAL 8 HB -0.01 0.01 -0.17 -0.04 2.12 1.90 2dlsA17 VAL 8 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.91 2dlsA17 VAL 8 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 2dlsA17 GLN 9 H -0.01 0.15 0.09 -0.55 8.47 8.16 2dlsA17 GLN 9 HA -0.01 0.27 0.97 -0.75 4.36 4.83 2dlsA17 GLN 9 HB2 -0.01 -0.04 -0.16 -0.04 2.15 1.90 2dlsA17 GLN 9 HB3 -0.01 0.03 -0.26 -0.04 2.02 1.74 2dlsA17 GLN 9 HG2 -0.01 0.04 -0.31 -0.04 2.40 2.08 2dlsA17 GLN 9 HG3 -0.01 -0.02 -0.16 -0.04 2.39 2.17 2dlsA17 GLN 9 HE21 -0.00 0.05 -0.16 -0.04 6.97 6.81 2dlsA17 GLN 9 HE22 -0.00 -0.06 -0.09 -0.04 7.69 7.50 2dlsA17 ARG 10 H -0.02 0.69 0.22 -0.55 8.46 8.80 2dlsA17 ARG 10 HA -0.02 0.14 0.98 -0.75 4.34 4.68 2dlsA17 ARG 10 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 2dlsA17 ARG 10 HB3 -0.02 0.00 -0.07 -0.04 1.80 1.68 2dlsA17 ARG 10 HG2 -0.03 0.11 0.29 -0.04 1.67 2.00 2dlsA17 ARG 10 HG3 -0.03 -0.00 -0.02 -0.04 1.67 1.57 2dlsA17 ARG 10 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2dlsA17 ARG 10 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.08 2dlsA17 CYS 11 H -0.02 0.17 0.11 -0.55 8.50 8.21 2dlsA17 CYS 11 HA -0.03 0.18 0.68 -0.75 4.58 4.65 2dlsA17 CYS 11 HB2 -0.02 -0.03 -0.10 -0.04 2.97 2.78 2dlsA17 CYS 11 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.85 2dlsA17 VAL 12 H -0.04 0.66 0.32 -0.55 8.24 8.63 2dlsA17 VAL 12 HA -0.05 0.17 0.91 -0.75 4.13 4.40 2dlsA17 VAL 12 HB -0.05 0.10 -0.18 -0.04 2.12 1.95 2dlsA17 VAL 12 HG13 -0.09 -0.00 0.07 -0.04 0.97 0.91 2dlsA17 VAL 12 HG23 -0.07 -0.01 -0.30 -0.04 0.95 0.53 2dlsA17 ILE 13 H -0.06 0.24 0.12 -0.55 8.25 8.00 2dlsA17 ILE 13 HA -0.02 0.30 0.98 -0.75 4.18 4.68 2dlsA17 ILE 13 HB -0.14 0.03 0.07 -0.04 1.89 1.81 2dlsA17 ILE 13 HG12 -0.01 -0.05 -0.21 -0.04 1.49 1.18 2dlsA17 ILE 13 HG13 -0.05 -0.07 -0.24 -0.04 1.21 0.80 2dlsA17 ILE 13 HG23 -0.23 0.00 -0.29 -0.04 0.93 0.38 2dlsA17 ILE 13 HD13 -0.12 0.02 -0.09 -0.04 0.88 0.65 2dlsA17 ILE 14 H 0.02 0.59 0.33 -0.55 8.25 8.63 2dlsA17 ILE 14 HA 0.04 0.20 0.91 -0.75 4.18 4.58 2dlsA17 ILE 14 HB 0.02 -0.00 0.09 -0.04 1.89 1.96 2dlsA17 ILE 14 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.30 2dlsA17 ILE 14 HG13 -0.10 0.02 -0.36 -0.04 1.21 0.73 2dlsA17 ILE 14 HG23 0.21 -0.01 -0.32 -0.04 0.93 0.77 2dlsA17 ILE 14 HD13 -0.45 -0.03 -0.06 -0.04 0.88 0.30 2dlsA17 GLN 15 H 0.10 0.22 0.14 -0.55 8.47 8.39 2dlsA17 GLN 15 HA 0.30 0.29 1.02 -0.75 4.36 5.22 2dlsA17 GLN 15 HB2 0.17 0.07 -0.02 -0.04 2.15 2.33 2dlsA17 GLN 15 HB3 0.10 -0.02 -0.11 -0.04 2.02 1.95 2dlsA17 GLN 15 HG2 0.04 -0.01 -0.31 -0.04 2.40 2.08 2dlsA17 GLN 15 HG3 0.04 0.03 -0.09 -0.04 2.39 2.34 2dlsA17 GLN 15 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.84 2dlsA17 GLN 15 HE22 -0.03 0.07 0.01 -0.04 7.69 7.71 2dlsA17 LYS 16 H 0.02 0.54 0.23 -0.55 8.42 8.66 2dlsA17 LYS 16 HA -0.17 -0.11 0.27 -0.75 4.32 3.55 2dlsA17 LYS 16 HB2 -0.21 -0.31 0.01 -0.04 1.87 1.32 2dlsA17 LYS 16 HB3 -0.45 0.10 0.10 -0.04 1.79 1.50 2dlsA17 LYS 16 HG2 -0.05 0.21 0.26 -0.04 1.46 1.83 2dlsA17 LYS 16 HG3 -0.08 -0.01 0.12 -0.04 1.46 1.45 2dlsA17 LYS 16 HD2 -0.09 -0.09 -0.01 -0.04 1.69 1.47 2dlsA17 LYS 16 HD3 -0.11 0.13 0.08 -0.04 1.68 1.74 2dlsA17 LYS 16 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 2dlsA17 LYS 16 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2dlsA17 ASP 17 H -0.05 0.05 0.17 -0.55 8.40 8.03 2dlsA17 ASP 17 HA -0.07 0.22 0.73 -0.75 4.63 4.76 2dlsA17 ASP 17 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2dlsA17 ASP 17 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 2dlsA17 GLN 18 H -0.09 0.07 0.01 -0.55 8.47 7.91 2dlsA17 GLN 18 HA -0.29 0.27 0.86 -0.75 4.36 4.44 2dlsA17 GLN 18 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.13 2dlsA17 GLN 18 HB3 0.01 0.04 0.18 -0.04 2.02 2.21 2dlsA17 GLN 18 HG2 -0.04 0.06 0.00 -0.04 2.40 2.38 2dlsA17 GLN 18 HG3 -0.04 -0.03 -0.20 -0.04 2.39 2.08 2dlsA17 GLN 18 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 2dlsA17 GLN 18 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2dlsA17 HIS 19 H -0.36 0.17 -0.46 -0.55 8.41 7.21 2dlsA17 HIS 19 HA -0.08 0.03 0.24 -0.75 4.63 4.06 2dlsA17 HIS 19 HB2 -0.04 0.19 0.24 -0.04 3.26 3.62 2dlsA17 HIS 19 HB3 -0.05 -0.02 0.14 -0.04 3.20 3.23 2dlsA17 HIS 19 HD2 -0.02 0.09 -0.23 -0.04 6.97 6.77 2dlsA17 HIS 19 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.66 2dlsA17 GLY 20 H -0.17 -0.13 -0.18 -0.55 8.43 7.40 2dlsA17 GLY 20 HA2 -0.34 -0.01 0.33 -0.51 4.01 3.48 2dlsA17 GLY 20 HA3 -0.08 0.27 0.62 -0.51 4.01 4.32 2dlsA17 PHE 21 H -0.54 0.18 0.09 -0.55 8.34 7.52 2dlsA17 PHE 21 HA 0.13 -0.02 0.37 -0.75 4.62 4.34 2dlsA17 PHE 21 HB2 0.02 0.07 0.02 -0.04 3.15 3.21 2dlsA17 PHE 21 HB3 0.47 -0.11 0.11 -0.04 3.06 3.49 2dlsA17 PHE 21 HD2 0.11 -0.05 -0.09 -0.04 7.28 7.20 2dlsA17 PHE 21 HE2 0.10 0.10 -0.10 -0.04 7.38 7.44 2dlsA17 PHE 21 HZ 0.08 0.35 -0.21 -0.04 7.32 7.51 2dlsA17 GLY 22 H 0.41 -0.01 0.14 -0.55 8.43 8.43 2dlsA17 GLY 22 HA2 0.10 0.35 0.82 -0.51 4.01 4.78 2dlsA17 GLY 22 HA3 0.13 -0.03 0.43 -0.51 4.01 4.03 2dlsA17 PHE 23 H 0.06 0.26 -0.05 -0.55 8.34 8.05 2dlsA17 PHE 23 HA 0.03 0.20 0.98 -0.75 4.62 5.08 2dlsA17 PHE 23 HB2 0.00 0.17 0.06 -0.04 3.15 3.34 2dlsA17 PHE 23 HB3 0.03 -0.20 -0.07 -0.04 3.06 2.78 2dlsA17 PHE 23 HD2 0.03 -0.12 -0.14 -0.04 7.28 7.01 2dlsA17 PHE 23 HE2 -0.29 0.03 -0.09 -0.04 7.38 6.98 2dlsA17 PHE 23 HZ -0.28 0.08 -0.07 -0.04 7.32 7.00 2dlsA17 THR 24 H 0.06 0.36 0.23 -0.55 8.28 8.39 2dlsA17 THR 24 HA -0.18 0.21 0.92 -0.75 4.39 4.59 2dlsA17 THR 24 HB -0.05 0.04 -0.01 -0.04 4.32 4.26 2dlsA17 THR 24 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 2dlsA17 VAL 25 H -0.26 0.26 0.20 -0.55 8.24 7.89 2dlsA17 VAL 25 HA -0.06 -0.02 1.21 -0.75 4.13 4.51 2dlsA17 VAL 25 HB -0.09 0.11 -0.11 -0.04 2.12 2.00 2dlsA17 VAL 25 HG13 0.17 0.01 -0.42 -0.04 0.97 0.69 2dlsA17 VAL 25 HG23 -0.36 -0.01 -0.02 -0.04 0.95 0.52 2dlsA17 SER 26 H -0.08 0.41 0.20 -0.55 8.46 8.44 2dlsA17 SER 26 HA -0.10 0.06 0.66 -0.75 4.49 4.36 2dlsA17 SER 26 HB2 -0.03 0.07 -0.03 -0.04 3.95 3.92 2dlsA17 SER 26 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 2dlsA17 GLY 27 H -0.08 0.17 0.26 -0.55 8.43 8.23 2dlsA17 GLY 27 HA2 -0.01 0.08 0.45 -0.51 4.01 4.01 2dlsA17 GLY 27 HA3 0.05 -0.25 0.45 -0.51 4.01 3.76 2dlsA17 ASP 28 H 0.01 0.31 0.27 -0.55 8.40 8.44 2dlsA17 ASP 28 HA 0.01 0.06 0.36 -0.75 4.63 4.31 2dlsA17 ASP 28 HB2 -0.00 0.19 -0.38 -0.04 2.71 2.48 2dlsA17 ASP 28 HB3 -0.00 -0.02 -0.19 -0.04 2.70 2.44 2dlsA17 ARG 29 H 0.00 0.15 0.10 -0.55 8.46 8.16 2dlsA17 ARG 29 HA 0.01 0.06 0.35 -0.75 4.34 4.00 2dlsA17 ARG 29 HB2 0.00 0.00 0.15 -0.04 1.90 2.02 2dlsA17 ARG 29 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 2dlsA17 ARG 29 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 2dlsA17 ARG 29 HG3 0.00 -0.01 0.05 -0.04 1.67 1.68 2dlsA17 ARG 29 HD2 0.00 0.02 0.09 -0.04 3.22 3.29 2dlsA17 ARG 29 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 2dlsA17 ILE 30 H 0.00 0.01 -0.56 -0.55 8.25 7.15 2dlsA17 ILE 30 HA 0.00 0.16 0.98 -0.75 4.18 4.58 2dlsA17 ILE 30 HB -0.00 0.05 0.08 -0.04 1.89 1.98 2dlsA17 ILE 30 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.46 2dlsA17 ILE 30 HG13 -0.00 -0.15 -0.04 -0.04 1.21 0.97 2dlsA17 ILE 30 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 2dlsA17 ILE 30 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.81 2dlsA17 VAL 31 H 0.00 0.28 0.05 -0.55 8.24 8.03 2dlsA17 VAL 31 HA -0.02 0.08 0.41 -0.75 4.13 3.85 2dlsA17 VAL 31 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2dlsA17 VAL 31 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.69 2dlsA17 VAL 31 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 2dlsA17 LEU 32 H -0.03 0.28 0.25 -0.55 8.37 8.33 2dlsA17 LEU 32 HA -0.00 0.33 0.98 -0.75 4.35 4.90 2dlsA17 LEU 32 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2dlsA17 LEU 32 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 2dlsA17 LEU 32 HG -0.01 0.29 -0.18 -0.04 1.64 1.70 2dlsA17 LEU 32 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2dlsA17 LEU 32 HD23 -0.00 0.01 -0.31 -0.04 0.89 0.54 2dlsA17 VAL 33 H 0.01 0.26 0.24 -0.55 8.24 8.19 2dlsA17 VAL 33 HA 0.05 0.12 0.85 -0.75 4.13 4.40 2dlsA17 VAL 33 HB 0.02 -0.08 0.23 -0.04 2.12 2.24 2dlsA17 VAL 33 HG13 0.07 0.00 -0.27 -0.04 0.97 0.73 2dlsA17 VAL 33 HG23 0.04 0.01 -0.09 -0.04 0.95 0.86 2dlsA17 GLN 34 H 0.00 0.46 0.43 -0.55 8.47 8.82 2dlsA17 GLN 34 HA -0.00 0.05 0.42 -0.75 4.36 4.08 2dlsA17 GLN 34 HB2 -0.03 -0.09 -0.10 -0.04 2.15 1.89 2dlsA17 GLN 34 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.94 2dlsA17 GLN 34 HG2 -0.00 0.04 -0.09 -0.04 2.40 2.30 2dlsA17 GLN 34 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.31 2dlsA17 GLN 34 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2dlsA17 GLN 34 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 2dlsA17 SER 35 H 0.04 0.25 0.18 -0.55 8.46 8.38 2dlsA17 SER 35 HA 0.03 0.17 0.54 -0.75 4.49 4.48 2dlsA17 SER 35 HB2 0.02 0.12 -0.23 -0.04 3.95 3.81 2dlsA17 SER 35 HB3 0.03 -0.06 -0.10 -0.04 3.93 3.76 2dlsA17 VAL 36 H 0.04 0.25 0.06 -0.55 8.24 8.04 2dlsA17 VAL 36 HA 0.11 0.11 1.03 -0.75 4.13 4.63 2dlsA17 VAL 36 HB 0.03 0.05 0.10 -0.04 2.12 2.26 2dlsA17 VAL 36 HG13 0.05 0.06 -0.08 -0.04 0.97 0.95 2dlsA17 VAL 36 HG23 0.04 0.02 -0.46 -0.04 0.95 0.51 2dlsA17 ARG 37 H 0.09 0.50 0.27 -0.55 8.46 8.77 2dlsA17 ARG 37 HA 0.04 0.09 0.35 -0.75 4.34 4.07 2dlsA17 ARG 37 HB2 0.07 0.09 0.22 -0.04 1.90 2.23 2dlsA17 ARG 37 HB3 0.07 -0.27 0.14 -0.04 1.80 1.69 2dlsA17 ARG 37 HG2 0.03 0.10 -0.27 -0.04 1.67 1.49 2dlsA17 ARG 37 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 2dlsA17 ARG 37 HD2 0.05 -0.18 -0.05 -0.04 3.22 3.00 2dlsA17 ARG 37 HD3 0.03 0.10 -0.10 -0.04 3.22 3.21 2dlsA17 PRO 38 HA 0.02 0.09 0.51 -0.51 4.44 4.55 2dlsA17 PRO 38 HB2 0.01 0.06 0.17 -0.04 2.28 2.48 2dlsA17 PRO 38 HB3 0.02 0.04 0.15 -0.04 2.02 2.18 2dlsA17 PRO 38 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 2dlsA17 PRO 38 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2dlsA17 PRO 38 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 2dlsA17 PRO 38 HD3 0.02 0.12 0.16 -0.04 3.65 3.92 2dlsA17 GLY 39 H 0.02 0.24 0.31 -0.55 8.43 8.45 2dlsA17 GLY 39 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 2dlsA17 GLY 39 HA3 0.01 0.18 0.68 -0.51 4.01 4.37 2dlsA17 GLY 40 H 0.04 0.15 -0.10 -0.55 8.43 7.97 2dlsA17 GLY 40 HA2 0.04 0.29 0.62 -0.51 4.01 4.44 2dlsA17 GLY 40 HA3 0.06 -0.12 0.34 -0.51 4.01 3.79 2dlsA17 ALA 41 H 0.11 -0.02 0.18 -0.55 8.40 8.12 2dlsA17 ALA 41 HA 0.05 0.36 0.92 -0.75 4.34 4.91 2dlsA17 ALA 41 HB3 0.16 -0.02 0.07 -0.04 1.41 1.57 2dlsA17 ALA 42 H 0.13 -0.05 0.12 -0.55 8.40 8.05 2dlsA17 ALA 42 HA -0.09 0.16 0.37 -0.75 4.34 4.03 2dlsA17 ALA 42 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.32 2dlsA17 MET 43 H 0.03 0.01 -0.14 -0.55 8.47 7.82 2dlsA17 MET 43 HA -0.01 0.24 0.40 -0.75 4.52 4.40 2dlsA17 MET 43 HB2 0.02 0.12 0.11 -0.04 2.15 2.36 2dlsA17 MET 43 HB3 0.02 -0.12 0.01 -0.04 2.03 1.90 2dlsA17 MET 43 HG2 0.00 0.07 -0.19 -0.04 2.63 2.48 2dlsA17 MET 43 HG3 0.00 0.09 0.05 -0.04 2.56 2.66 2dlsA17 MET 43 HE3 0.01 0.06 0.04 -0.04 2.10 2.17 2dlsA17 LYS 44 H 0.01 -0.01 -0.55 -0.55 8.42 7.32 2dlsA17 LYS 44 HA -0.00 0.06 0.30 -0.75 4.32 3.93 2dlsA17 LYS 44 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 2dlsA17 LYS 44 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2dlsA17 LYS 44 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2dlsA17 LYS 44 HG3 0.01 0.10 -0.08 -0.04 1.46 1.45 2dlsA17 LYS 44 HD2 0.01 -0.02 0.06 -0.04 1.69 1.69 2dlsA17 LYS 44 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 2dlsA17 LYS 44 HE2 0.01 0.18 -0.01 -0.04 2.99 3.13 2dlsA17 LYS 44 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2dlsA17 ALA 45 H -0.01 0.31 -0.25 -0.55 8.40 7.89 2dlsA17 ALA 45 HA -0.03 0.04 0.40 -0.75 4.34 3.99 2dlsA17 ALA 45 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 2dlsA17 GLY 46 H -0.03 0.20 -0.44 -0.55 8.43 7.61 2dlsA17 GLY 46 HA2 -0.02 0.07 0.23 -0.51 4.01 3.78 2dlsA17 GLY 46 HA3 -0.03 0.16 0.89 -0.51 4.01 4.51 2dlsA17 VAL 47 H -0.04 0.24 0.08 -0.55 8.24 7.97 2dlsA17 VAL 47 HA -0.06 0.20 0.80 -0.75 4.13 4.32 2dlsA17 VAL 47 HB -0.10 -0.19 -0.21 -0.04 2.12 1.58 2dlsA17 VAL 47 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.64 2dlsA17 VAL 47 HG23 -0.18 0.00 -0.18 -0.04 0.95 0.55 2dlsA17 LYS 48 H -0.03 0.23 0.08 -0.55 8.42 8.14 2dlsA17 LYS 48 HA -0.00 0.13 0.77 -0.75 4.32 4.46 2dlsA17 LYS 48 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.74 2dlsA17 LYS 48 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.81 2dlsA17 LYS 48 HG2 -0.01 0.04 -0.58 -0.04 1.46 0.86 2dlsA17 LYS 48 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 2dlsA17 LYS 48 HD2 -0.00 -0.06 0.10 -0.04 1.69 1.68 2dlsA17 LYS 48 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2dlsA17 LYS 48 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2dlsA17 LYS 48 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2dlsA17 GLU 49 H 0.00 0.11 0.08 -0.55 8.60 8.25 2dlsA17 GLU 49 HA 0.01 0.06 0.44 -0.75 4.29 4.05 2dlsA17 GLU 49 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 2dlsA17 GLU 49 HB3 0.01 0.23 0.06 -0.04 1.99 2.24 2dlsA17 GLU 49 HG2 0.02 0.08 0.10 -0.04 2.34 2.49 2dlsA17 GLU 49 HG3 0.02 -0.12 -0.12 -0.04 2.34 2.07 2dlsA17 GLY 50 H 0.00 0.23 0.27 -0.55 8.43 8.39 2dlsA17 GLY 50 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.83 2dlsA17 GLY 50 HA3 -0.00 0.16 0.72 -0.51 4.01 4.38 2dlsA17 ASP 51 H -0.00 -0.01 0.19 -0.55 8.40 8.04 2dlsA17 ASP 51 HA -0.01 0.23 0.91 -0.75 4.63 5.00 2dlsA17 ASP 51 HB2 -0.02 -0.00 0.04 -0.04 2.71 2.69 2dlsA17 ASP 51 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.60 2dlsA17 ARG 52 H -0.01 0.28 0.22 -0.55 8.46 8.40 2dlsA17 ARG 52 HA -0.00 0.28 0.87 -0.75 4.34 4.73 2dlsA17 ARG 52 HB2 -0.01 0.06 0.17 -0.04 1.90 2.09 2dlsA17 ARG 52 HB3 -0.00 -0.00 -0.05 -0.04 1.80 1.70 2dlsA17 ARG 52 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.68 2dlsA17 ARG 52 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 2dlsA17 ARG 52 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 2dlsA17 ARG 52 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2dlsA17 ILE 53 H -0.00 0.40 0.16 -0.55 8.25 8.26 2dlsA17 ILE 53 HA -0.01 0.30 0.94 -0.75 4.18 4.65 2dlsA17 ILE 53 HB 0.01 0.00 0.01 -0.04 1.89 1.87 2dlsA17 ILE 53 HG12 -0.03 -0.03 -0.25 -0.04 1.49 1.14 2dlsA17 ILE 53 HG13 -0.01 -0.00 -0.42 -0.04 1.21 0.73 2dlsA17 ILE 53 HG23 -0.01 -0.09 -0.08 -0.04 0.93 0.71 2dlsA17 ILE 53 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.67 2dlsA17 ILE 54 H -0.01 0.44 0.27 -0.55 8.25 8.40 2dlsA17 ILE 54 HA 0.00 0.15 0.78 -0.75 4.18 4.36 2dlsA17 ILE 54 HB -0.00 -0.00 0.01 -0.04 1.89 1.85 2dlsA17 ILE 54 HG12 -0.01 0.14 0.05 -0.04 1.49 1.63 2dlsA17 ILE 54 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.12 2dlsA17 ILE 54 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 2dlsA17 ILE 54 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.63 2dlsA17 LYS 55 H -0.00 0.11 0.20 -0.55 8.42 8.17 2dlsA17 LYS 55 HA 0.00 0.16 0.85 -0.75 4.32 4.58 2dlsA17 LYS 55 HB2 -0.00 -0.01 -0.14 -0.04 1.87 1.68 2dlsA17 LYS 55 HB3 -0.00 -0.03 -0.11 -0.04 1.79 1.61 2dlsA17 LYS 55 HG2 0.01 0.05 -0.28 -0.04 1.46 1.19 2dlsA17 LYS 55 HG3 0.00 0.04 -0.15 -0.04 1.46 1.31 2dlsA17 LYS 55 HD2 0.01 0.07 -0.41 -0.04 1.69 1.32 2dlsA17 LYS 55 HD3 0.01 -0.04 -0.46 -0.04 1.68 1.15 2dlsA17 LYS 55 HE2 0.00 0.01 -0.17 -0.04 2.99 2.80 2dlsA17 LYS 55 HE3 0.01 -0.10 -0.14 -0.04 2.99 2.72 2dlsA17 VAL 56 H 0.01 0.47 -0.11 -0.55 8.24 8.06 2dlsA17 VAL 56 HA 0.00 0.29 0.82 -0.75 4.13 4.49 2dlsA17 VAL 56 HB 0.02 0.13 -0.00 -0.04 2.12 2.22 2dlsA17 VAL 56 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 2dlsA17 VAL 56 HG23 0.01 -0.07 -0.43 -0.04 0.95 0.42 2dlsA17 ASN 57 H 0.02 0.66 0.27 -0.55 8.53 8.93 2dlsA17 ASN 57 HA 0.05 -0.07 0.42 -0.75 4.76 4.41 2dlsA17 ASN 57 HB2 0.04 0.08 0.28 -0.04 2.88 3.24 2dlsA17 ASN 57 HB3 0.04 -0.07 0.13 -0.04 2.79 2.86 2dlsA17 ASN 57 HD21 0.02 -0.05 0.20 -0.04 7.03 7.16 2dlsA17 ASN 57 HD22 0.02 -0.07 0.04 -0.04 7.74 7.69 2dlsA17 GLY 58 H 0.02 0.04 -0.37 -0.55 8.43 7.57 2dlsA17 GLY 58 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 2dlsA17 GLY 58 HA3 0.02 0.15 0.51 -0.51 4.01 4.18 2dlsA17 THR 59 H 0.02 0.57 -0.78 -0.55 8.28 7.54 2dlsA17 THR 59 HA 0.01 0.04 0.76 -0.75 4.39 4.45 2dlsA17 THR 59 HB 0.01 0.11 0.09 -0.04 4.32 4.49 2dlsA17 THR 59 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2dlsA17 MET 60 H 0.01 0.15 0.20 -0.55 8.47 8.28 2dlsA17 MET 60 HA 0.01 0.02 0.69 -0.75 4.52 4.48 2dlsA17 MET 60 HB2 0.01 -0.00 0.17 -0.04 2.15 2.28 2dlsA17 MET 60 HB3 0.01 0.01 0.15 -0.04 2.03 2.16 2dlsA17 MET 60 HG2 0.00 -0.05 0.00 -0.04 2.63 2.55 2dlsA17 MET 60 HG3 0.01 0.04 0.09 -0.04 2.56 2.65 2dlsA17 MET 60 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2dlsA17 VAL 61 H 0.01 0.35 0.00 -0.55 8.24 8.05 2dlsA17 VAL 61 HA 0.01 0.21 0.80 -0.75 4.13 4.39 2dlsA17 VAL 61 HB 0.03 -0.09 0.08 -0.04 2.12 2.09 2dlsA17 VAL 61 HG13 0.02 0.03 -0.25 -0.04 0.97 0.73 2dlsA17 VAL 61 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.73 2dlsA17 THR 62 H 0.01 0.09 -0.16 -0.55 8.28 7.66 2dlsA17 THR 62 HA 0.01 0.09 0.60 -0.75 4.39 4.34 2dlsA17 THR 62 HB 0.00 0.03 0.05 -0.04 4.32 4.36 2dlsA17 THR 62 HG23 0.00 0.01 0.11 -0.04 1.22 1.30 2dlsA17 ASN 63 H 0.01 0.21 0.34 -0.55 8.53 8.54 2dlsA17 ASN 63 HA 0.01 0.23 0.55 -0.75 4.76 4.79 2dlsA17 ASN 63 HB2 0.01 -0.05 0.25 -0.04 2.88 3.04 2dlsA17 ASN 63 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 2dlsA17 ASN 63 HD21 0.00 -0.02 -0.16 -0.04 7.03 6.81 2dlsA17 ASN 63 HD22 0.00 0.00 -0.18 -0.04 7.74 7.53 2dlsA17 SER 64 H 0.01 0.20 -0.31 -0.55 8.46 7.82 2dlsA17 SER 64 HA 0.01 0.17 0.84 -0.75 4.49 4.77 2dlsA17 SER 64 HB2 0.02 -0.15 0.08 -0.04 3.95 3.86 2dlsA17 SER 64 HB3 0.01 0.14 -0.34 -0.04 3.93 3.71 2dlsA17 SER 65 H 0.02 0.10 0.13 -0.55 8.46 8.17 2dlsA17 SER 65 HA 0.04 0.22 0.82 -0.75 4.49 4.81 2dlsA17 SER 65 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 2dlsA17 SER 65 HB3 0.04 -0.11 0.13 -0.04 3.93 3.95 2dlsA17 HIS 66 H 0.12 0.19 0.17 -0.55 8.41 8.35 2dlsA17 HIS 66 HA -0.00 0.14 0.39 -0.75 4.63 4.39 2dlsA17 HIS 66 HB2 -0.01 -0.06 0.24 -0.04 3.26 3.40 2dlsA17 HIS 66 HB3 -0.01 0.02 0.12 -0.04 3.20 3.29 2dlsA17 HIS 66 HD2 -0.03 0.00 0.07 -0.04 6.97 6.97 2dlsA17 HIS 66 HE1 -0.10 0.03 -0.00 -0.04 7.75 7.63 2dlsA17 LEU 67 H 0.04 0.05 -0.14 -0.55 8.37 7.77 2dlsA17 LEU 67 HA -0.11 0.10 0.35 -0.75 4.35 3.93 2dlsA17 LEU 67 HB2 -0.00 -0.09 0.09 -0.04 1.64 1.59 2dlsA17 LEU 67 HB3 -0.02 0.10 -0.04 -0.04 1.64 1.64 2dlsA17 LEU 67 HG -0.01 0.06 0.03 -0.04 1.64 1.67 2dlsA17 LEU 67 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2dlsA17 LEU 67 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 2dlsA17 GLU 68 H 0.01 0.04 -0.23 -0.55 8.60 7.87 2dlsA17 GLU 68 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2dlsA17 GLU 68 HB2 0.02 -0.07 0.14 -0.04 2.09 2.13 2dlsA17 GLU 68 HB3 0.01 0.12 -0.06 -0.04 1.99 2.02 2dlsA17 GLU 68 HG2 0.00 0.04 0.02 -0.04 2.34 2.35 2dlsA17 GLU 68 HG3 0.00 -0.07 0.03 -0.04 2.34 2.27 2dlsA17 VAL 69 H 0.04 0.37 -0.06 -0.55 8.24 8.04 2dlsA17 VAL 69 HA 0.04 0.06 0.24 -0.75 4.13 3.71 2dlsA17 VAL 69 HB 0.18 0.00 0.03 -0.04 2.12 2.29 2dlsA17 VAL 69 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 2dlsA17 VAL 69 HG23 0.06 -0.03 -0.08 -0.04 0.95 0.85 2dlsA17 VAL 70 H -0.03 0.50 -0.62 -0.55 8.24 7.55 2dlsA17 VAL 70 HA -0.03 -0.02 0.45 -0.75 4.13 3.78 2dlsA17 VAL 70 HB -0.15 0.22 0.24 -0.04 2.12 2.39 2dlsA17 VAL 70 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.71 2dlsA17 VAL 70 HG23 -0.53 -0.06 -0.02 -0.04 0.95 0.29 2dlsA17 LYS 71 H -0.04 0.45 0.15 -0.55 8.42 8.43 2dlsA17 LYS 71 HA -0.01 -0.06 0.35 -0.75 4.32 3.85 2dlsA17 LYS 71 HB2 -0.02 0.04 0.20 -0.04 1.87 2.05 2dlsA17 LYS 71 HB3 -0.00 0.06 0.01 -0.04 1.79 1.82 2dlsA17 LYS 71 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 2dlsA17 LYS 71 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 2dlsA17 LYS 71 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2dlsA17 LYS 71 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 2dlsA17 LYS 71 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 2dlsA17 LYS 71 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2dlsA17 LEU 72 H 0.00 0.29 -0.91 -0.55 8.37 7.21 2dlsA17 LEU 72 HA 0.01 0.03 0.48 -0.75 4.35 4.12 2dlsA17 LEU 72 HB2 0.02 0.15 0.01 -0.04 1.64 1.78 2dlsA17 LEU 72 HB3 0.02 0.00 -0.04 -0.04 1.64 1.57 2dlsA17 LEU 72 HG 0.01 0.17 -0.18 -0.04 1.64 1.59 2dlsA17 LEU 72 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 2dlsA17 LEU 72 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 2dlsA17 ILE 73 H 0.01 0.41 0.13 -0.55 8.25 8.25 2dlsA17 ILE 73 HA 0.01 -0.03 0.35 -0.75 4.18 3.75 2dlsA17 ILE 73 HB -0.01 -0.03 0.20 -0.04 1.89 2.01 2dlsA17 ILE 73 HG12 -0.02 -0.11 -0.04 -0.04 1.49 1.28 2dlsA17 ILE 73 HG13 0.02 0.26 0.09 -0.04 1.21 1.54 2dlsA17 ILE 73 HG23 -0.31 -0.03 -0.21 -0.04 0.93 0.34 2dlsA17 ILE 73 HD13 0.09 -0.05 -0.10 -0.04 0.88 0.77 2dlsA17 LYS 74 H 0.05 0.40 -0.11 -0.55 8.42 8.21 2dlsA17 LYS 74 HA 0.20 -0.07 0.25 -0.75 4.32 3.94 2dlsA17 LYS 74 HB2 0.03 0.07 0.01 -0.04 1.87 1.94 2dlsA17 LYS 74 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.73 2dlsA17 LYS 74 HG2 0.07 -0.02 -0.02 -0.04 1.46 1.45 2dlsA17 LYS 74 HG3 0.07 -0.04 -0.04 -0.04 1.46 1.41 2dlsA17 LYS 74 HD2 -0.00 -0.02 -0.13 -0.04 1.69 1.50 2dlsA17 LYS 74 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2dlsA17 LYS 74 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2dlsA17 LYS 74 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dlsA17 SER 75 H 0.03 0.20 -0.15 -0.55 8.46 8.00 2dlsA17 SER 75 HA 0.01 -0.17 0.35 -0.75 4.49 3.93 2dlsA17 SER 75 HB2 0.01 0.19 0.19 -0.04 3.95 4.29 2dlsA17 SER 75 HB3 0.00 -0.08 0.07 -0.04 3.93 3.87 2dlsA17 GLY 76 H -0.01 -0.06 0.23 -0.55 8.43 8.05 2dlsA17 GLY 76 HA2 -0.11 -0.17 0.46 -0.51 4.01 3.69 2dlsA17 GLY 76 HA3 -0.09 0.31 1.01 -0.51 4.01 4.73 2dlsA17 ALA 77 H -0.26 0.09 0.21 -0.55 8.40 7.90 2dlsA17 ALA 77 HA -0.04 0.07 0.50 -0.75 4.34 4.11 2dlsA17 ALA 77 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.42 2dlsA17 TYR 78 H -0.42 0.11 -0.21 -0.55 8.29 7.21 2dlsA17 TYR 78 HA 0.34 0.18 0.80 -0.75 4.56 5.12 2dlsA17 TYR 78 HB2 0.10 -0.03 -0.16 -0.04 3.06 2.93 2dlsA17 TYR 78 HB3 0.10 -0.08 -0.16 -0.04 2.98 2.80 2dlsA17 TYR 78 HD2 0.04 0.01 -0.34 -0.04 7.15 6.83 2dlsA17 TYR 78 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 2dlsA17 VAL 79 H 0.27 0.40 0.28 -0.55 8.24 8.64 2dlsA17 VAL 79 HA 0.14 0.19 0.87 -0.75 4.13 4.58 2dlsA17 VAL 79 HB 0.02 0.30 -0.11 -0.04 2.12 2.28 2dlsA17 VAL 79 HG13 -0.15 -0.03 -0.03 -0.04 0.97 0.72 2dlsA17 VAL 79 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2dlsA17 ALA 80 H 0.07 0.16 0.19 -0.55 8.40 8.27 2dlsA17 ALA 80 HA -0.01 0.29 0.83 -0.75 4.34 4.71 2dlsA17 ALA 80 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.37 2dlsA17 LEU 81 H -0.06 0.87 0.38 -0.55 8.37 9.02 2dlsA17 LEU 81 HA -0.03 0.26 0.99 -0.75 4.35 4.81 2dlsA17 LEU 81 HB2 -0.12 0.03 0.10 -0.04 1.64 1.61 2dlsA17 LEU 81 HB3 -0.07 0.00 -0.01 -0.04 1.64 1.52 2dlsA17 LEU 81 HG -0.12 0.01 -0.17 -0.04 1.64 1.31 2dlsA17 LEU 81 HD13 -0.40 -0.01 -0.07 -0.04 0.93 0.40 2dlsA17 LEU 81 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 2dlsA17 THR 82 H -0.02 0.46 0.20 -0.55 8.28 8.37 2dlsA17 THR 82 HA -0.03 0.37 0.85 -0.75 4.39 4.83 2dlsA17 THR 82 HB -0.01 -0.26 0.24 -0.04 4.32 4.24 2dlsA17 THR 82 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 2dlsA17 LEU 83 H -0.03 0.58 0.20 -0.55 8.37 8.57 2dlsA17 LEU 83 HA -0.02 0.31 0.72 -0.75 4.35 4.60 2dlsA17 LEU 83 HB2 -0.03 0.00 0.10 -0.04 1.64 1.67 2dlsA17 LEU 83 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.57 2dlsA17 LEU 83 HG -0.05 0.13 0.01 -0.04 1.64 1.68 2dlsA17 LEU 83 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 2dlsA17 LEU 83 HD23 -0.06 -0.05 -0.34 -0.04 0.89 0.41 2dlsA17 LEU 84 H -0.01 0.49 0.35 -0.55 8.37 8.65 2dlsA17 LEU 84 HA -0.01 0.17 1.06 -0.75 4.35 4.82 2dlsA17 LEU 84 HB2 -0.01 -0.07 -0.11 -0.04 1.64 1.41 2dlsA17 LEU 84 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 2dlsA17 LEU 84 HG -0.01 0.15 -0.22 -0.04 1.64 1.53 2dlsA17 LEU 84 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.73 2dlsA17 LEU 84 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 2dlsA17 GLY 85 H -0.01 0.23 0.16 -0.55 8.43 8.27 2dlsA17 GLY 85 HA2 -0.01 0.12 0.56 -0.51 4.01 4.17 2dlsA17 GLY 85 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.93 2dlsA17 SER 86 H -0.01 0.10 0.18 -0.55 8.46 8.18 2dlsA17 SER 86 HA -0.00 0.19 0.84 -0.75 4.49 4.76 2dlsA17 SER 86 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 2dlsA17 SER 86 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.94 2dlsA17 SER 87 H -0.00 0.12 0.12 -0.55 8.46 8.16 2dlsA17 SER 87 HA -0.00 0.14 0.76 -0.75 4.49 4.63 2dlsA17 SER 87 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2dlsA17 SER 87 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.88 2dlsA17 SER 88 H -0.00 0.07 0.10 -0.55 8.46 8.08 2dlsA17 SER 88 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 2dlsA17 SER 88 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 2dlsA17 SER 88 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2dlsA17 GLY 89 H -0.00 0.11 0.07 -0.55 8.43 8.05 2dlsA17 GLY 89 HA2 -0.00 0.18 0.95 -0.51 4.01 4.63 2dlsA17 GLY 89 HA3 -0.00 0.04 0.40 -0.51 4.01 3.93 2dlsA17 PRO 90 HA -0.00 0.11 0.37 -0.51 4.44 4.40 2dlsA17 PRO 90 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2dlsA17 PRO 90 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2dlsA17 PRO 90 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.95 2dlsA17 PRO 90 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.01 2dlsA17 PRO 90 HD2 -0.00 0.17 0.08 -0.04 3.68 3.89 2dlsA17 PRO 90 HD3 -0.00 0.07 -0.23 -0.04 3.65 3.44 2dlsA17 SER 91 H -0.00 -0.04 -0.86 -0.55 8.46 7.01 2dlsA17 SER 91 HA -0.00 0.07 0.49 -0.75 4.49 4.30 2dlsA17 SER 91 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 2dlsA17 SER 91 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.79 2dlsA17 SER 92 H -0.00 0.09 0.13 -0.55 8.46 8.13 2dlsA17 SER 92 HA -0.00 0.07 0.33 -0.75 4.49 4.14 2dlsA17 SER 92 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 2dlsA17 SER 92 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2dlsA17 GLY 93 H -0.00 -0.06 -0.31 -0.55 8.43 7.52 2dlsA17 GLY 93 HA2 -0.00 0.08 0.06 -0.51 4.01 3.64 2dlsA17 GLY 93 HA3 -0.00 0.26 0.68 -0.51 4.01 4.43