============================================================================= 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 13.317 10.052 3.009 -99.200 -91.000 PHE 21 1.000 9.998 4.251 -2.863 -99.200 -91.000 PHE 23 1.000 4.696 2.551 0.134 -99.200 -91.000 HIS 66 0.900 4.552 -6.837 2.501 -99.200 -91.000 TYR 78 0.840 8.444 7.392 -11.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA14 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2dlsA14 GLY 1 HA3 -0.00 -0.06 0.20 -0.51 4.01 3.63 2dlsA14 SER 2 H -0.00 0.08 0.10 -0.55 8.46 8.09 2dlsA14 SER 2 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 2dlsA14 SER 2 HB2 -0.00 0.19 -0.32 -0.04 3.95 3.78 2dlsA14 SER 2 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.11 2dlsA14 SER 3 H -0.00 0.00 -0.15 -0.55 8.46 7.76 2dlsA14 SER 3 HA -0.00 0.22 0.81 -0.75 4.49 4.76 2dlsA14 SER 3 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 2dlsA14 SER 3 HB3 -0.00 0.14 -0.10 -0.04 3.93 3.93 2dlsA14 GLY 4 H -0.00 0.12 0.00 -0.55 8.43 8.00 2dlsA14 GLY 4 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2dlsA14 GLY 4 HA3 -0.00 0.12 0.35 -0.51 4.01 3.97 2dlsA14 SER 5 H -0.00 0.14 0.08 -0.55 8.46 8.14 2dlsA14 SER 5 HA -0.00 0.04 0.28 -0.75 4.49 4.05 2dlsA14 SER 5 HB2 -0.00 0.21 -0.03 -0.04 3.95 4.09 2dlsA14 SER 5 HB3 -0.00 0.00 0.18 -0.04 3.93 4.07 2dlsA14 SER 6 H -0.00 -0.05 -0.25 -0.55 8.46 7.61 2dlsA14 SER 6 HA -0.00 0.19 0.86 -0.75 4.49 4.79 2dlsA14 SER 6 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.84 2dlsA14 SER 6 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2dlsA14 GLY 7 H -0.00 0.22 0.13 -0.55 8.43 8.23 2dlsA14 GLY 7 HA2 -0.00 0.13 0.81 -0.51 4.01 4.44 2dlsA14 GLY 7 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 2dlsA14 VAL 8 H -0.00 0.17 0.19 -0.55 8.24 8.05 2dlsA14 VAL 8 HA -0.00 0.16 0.95 -0.75 4.13 4.49 2dlsA14 VAL 8 HB -0.00 0.03 0.01 -0.04 2.12 2.12 2dlsA14 VAL 8 HG13 -0.00 -0.00 0.11 -0.04 0.97 1.03 2dlsA14 VAL 8 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 2dlsA14 GLN 9 H -0.00 0.15 0.18 -0.55 8.47 8.25 2dlsA14 GLN 9 HA -0.01 0.12 0.91 -0.75 4.36 4.63 2dlsA14 GLN 9 HB2 -0.00 0.12 -0.01 -0.04 2.15 2.22 2dlsA14 GLN 9 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.93 2dlsA14 GLN 9 HG2 -0.00 -0.05 0.13 -0.04 2.40 2.43 2dlsA14 GLN 9 HG3 -0.00 0.01 -0.16 -0.04 2.39 2.20 2dlsA14 GLN 9 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 2dlsA14 GLN 9 HE22 -0.00 0.02 0.05 -0.04 7.69 7.72 2dlsA14 ARG 10 H -0.01 0.68 0.37 -0.55 8.46 8.95 2dlsA14 ARG 10 HA -0.01 0.19 0.93 -0.75 4.34 4.69 2dlsA14 ARG 10 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2dlsA14 ARG 10 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 2dlsA14 ARG 10 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 2dlsA14 ARG 10 HG3 -0.01 0.01 -0.47 -0.04 1.67 1.16 2dlsA14 ARG 10 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 2dlsA14 ARG 10 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2dlsA14 CYS 11 H -0.02 0.21 0.17 -0.55 8.50 8.31 2dlsA14 CYS 11 HA -0.02 0.19 1.07 -0.75 4.58 5.07 2dlsA14 CYS 11 HB2 -0.02 0.01 0.15 -0.04 2.97 3.07 2dlsA14 CYS 11 HB3 -0.02 -0.01 -0.02 -0.04 2.97 2.88 2dlsA14 VAL 12 H -0.03 0.48 0.32 -0.55 8.24 8.47 2dlsA14 VAL 12 HA -0.04 0.21 0.96 -0.75 4.13 4.50 2dlsA14 VAL 12 HB -0.04 0.03 -0.15 -0.04 2.12 1.92 2dlsA14 VAL 12 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.82 2dlsA14 VAL 12 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 2dlsA14 ILE 13 H -0.05 0.29 0.18 -0.55 8.25 8.12 2dlsA14 ILE 13 HA -0.02 0.22 0.95 -0.75 4.18 4.58 2dlsA14 ILE 13 HB -0.10 0.04 0.00 -0.04 1.89 1.79 2dlsA14 ILE 13 HG12 -0.01 -0.06 -0.14 -0.04 1.49 1.24 2dlsA14 ILE 13 HG13 -0.05 -0.06 -0.50 -0.04 1.21 0.56 2dlsA14 ILE 13 HG23 -0.09 -0.02 -0.30 -0.04 0.93 0.48 2dlsA14 ILE 13 HD13 -0.12 0.01 -0.11 -0.04 0.88 0.62 2dlsA14 ILE 14 H 0.04 0.36 0.16 -0.55 8.25 8.25 2dlsA14 ILE 14 HA 0.03 0.23 0.95 -0.75 4.18 4.64 2dlsA14 ILE 14 HB 0.00 0.01 0.09 -0.04 1.89 1.96 2dlsA14 ILE 14 HG12 -0.10 0.10 -0.10 -0.04 1.49 1.35 2dlsA14 ILE 14 HG13 -0.12 -0.04 -0.39 -0.04 1.21 0.61 2dlsA14 ILE 14 HG23 0.14 0.03 -0.45 -0.04 0.93 0.60 2dlsA14 ILE 14 HD13 -0.54 -0.02 -0.07 -0.04 0.88 0.20 2dlsA14 GLN 15 H 0.09 0.22 0.10 -0.55 8.47 8.33 2dlsA14 GLN 15 HA 0.25 0.21 0.97 -0.75 4.36 5.04 2dlsA14 GLN 15 HB2 0.14 0.08 -0.01 -0.04 2.15 2.31 2dlsA14 GLN 15 HB3 0.12 -0.06 -0.04 -0.04 2.02 2.00 2dlsA14 GLN 15 HG2 0.04 -0.09 0.18 -0.04 2.40 2.49 2dlsA14 GLN 15 HG3 0.02 0.13 0.00 -0.04 2.39 2.50 2dlsA14 GLN 15 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2dlsA14 GLN 15 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2dlsA14 LYS 16 H -0.10 0.69 0.34 -0.55 8.42 8.80 2dlsA14 LYS 16 HA -0.55 -0.13 0.26 -0.75 4.32 3.14 2dlsA14 LYS 16 HB2 -0.91 -0.15 0.16 -0.04 1.87 0.93 2dlsA14 LYS 16 HB3 -2.54 0.01 0.15 -0.04 1.79 -0.62 2dlsA14 LYS 16 HG2 -0.36 0.09 0.07 -0.04 1.46 1.22 2dlsA14 LYS 16 HG3 -0.25 0.09 0.17 -0.04 1.46 1.43 2dlsA14 LYS 16 HD2 -0.23 -0.07 -0.72 -0.04 1.69 0.63 2dlsA14 LYS 16 HD3 -0.29 0.07 -0.11 -0.04 1.68 1.30 2dlsA14 LYS 16 HE2 -0.11 -0.01 -0.15 -0.04 2.99 2.69 2dlsA14 LYS 16 HE3 -0.11 0.09 -0.03 -0.04 2.99 2.89 2dlsA14 ASP 17 H -0.47 -0.01 0.06 -0.55 8.40 7.43 2dlsA14 ASP 17 HA -0.11 0.29 0.81 -0.75 4.63 4.86 2dlsA14 ASP 17 HB2 -0.22 -0.04 0.04 -0.04 2.71 2.45 2dlsA14 ASP 17 HB3 0.01 -0.10 0.18 -0.04 2.70 2.75 2dlsA14 GLN 18 H -0.01 0.17 0.13 -0.55 8.47 8.21 2dlsA14 GLN 18 HA -0.03 0.09 0.34 -0.75 4.36 4.00 2dlsA14 GLN 18 HB2 0.07 -0.06 0.12 -0.04 2.15 2.24 2dlsA14 GLN 18 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2dlsA14 GLN 18 HG2 -0.00 0.02 0.09 -0.04 2.40 2.47 2dlsA14 GLN 18 HG3 0.02 -0.01 0.12 -0.04 2.39 2.47 2dlsA14 GLN 18 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2dlsA14 GLN 18 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 2dlsA14 HIS 19 H 0.12 -0.03 -0.25 -0.55 8.41 7.70 2dlsA14 HIS 19 HA -0.02 0.13 0.60 -0.75 4.63 4.58 2dlsA14 HIS 19 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 2dlsA14 HIS 19 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.17 2dlsA14 HIS 19 HD2 0.02 -0.01 -0.16 -0.04 6.97 6.77 2dlsA14 HIS 19 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 2dlsA14 GLY 20 H -0.87 -0.18 -0.15 -0.55 8.43 6.69 2dlsA14 GLY 20 HA2 -0.47 0.02 0.37 -0.51 4.01 3.42 2dlsA14 GLY 20 HA3 -0.22 0.28 0.94 -0.51 4.01 4.51 2dlsA14 PHE 21 H -0.44 0.19 0.16 -0.55 8.34 7.70 2dlsA14 PHE 21 HA 0.05 -0.05 0.36 -0.75 4.62 4.24 2dlsA14 PHE 21 HB2 0.10 0.11 0.04 -0.04 3.15 3.36 2dlsA14 PHE 21 HB3 0.39 -0.15 0.16 -0.04 3.06 3.42 2dlsA14 PHE 21 HD2 0.08 -0.06 -0.03 -0.04 7.28 7.23 2dlsA14 PHE 21 HE2 0.05 0.10 0.01 -0.04 7.38 7.50 2dlsA14 PHE 21 HZ 0.04 0.18 -0.15 -0.04 7.32 7.35 2dlsA14 GLY 22 H 0.43 -0.02 0.19 -0.55 8.43 8.48 2dlsA14 GLY 22 HA2 0.20 0.34 0.75 -0.51 4.01 4.79 2dlsA14 GLY 22 HA3 0.22 -0.06 0.44 -0.51 4.01 4.10 2dlsA14 PHE 23 H 0.31 0.22 0.08 -0.55 8.34 8.39 2dlsA14 PHE 23 HA 0.04 0.30 1.04 -0.75 4.62 5.24 2dlsA14 PHE 23 HB2 0.02 0.12 0.03 -0.04 3.15 3.29 2dlsA14 PHE 23 HB3 0.06 -0.21 -0.08 -0.04 3.06 2.79 2dlsA14 PHE 23 HD2 0.04 -0.12 -0.10 -0.04 7.28 7.05 2dlsA14 PHE 23 HE2 -0.25 0.04 -0.11 -0.04 7.38 7.01 2dlsA14 PHE 23 HZ -0.18 0.06 -0.09 -0.04 7.32 7.07 2dlsA14 THR 24 H 0.04 0.57 0.29 -0.55 8.28 8.63 2dlsA14 THR 24 HA -0.34 0.18 0.94 -0.75 4.39 4.42 2dlsA14 THR 24 HB -0.07 0.09 0.04 -0.04 4.32 4.34 2dlsA14 THR 24 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.94 2dlsA14 VAL 25 H -0.18 0.20 0.15 -0.55 8.24 7.86 2dlsA14 VAL 25 HA -0.09 0.05 1.09 -0.75 4.13 4.43 2dlsA14 VAL 25 HB -0.16 -0.00 -0.06 -0.04 2.12 1.86 2dlsA14 VAL 25 HG13 0.13 -0.00 -0.36 -0.04 0.97 0.69 2dlsA14 VAL 25 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.75 2dlsA14 SER 26 H -0.22 0.51 0.31 -0.55 8.46 8.51 2dlsA14 SER 26 HA -0.64 -0.00 0.53 -0.75 4.49 3.62 2dlsA14 SER 26 HB2 -0.14 0.06 -0.33 -0.04 3.95 3.50 2dlsA14 SER 26 HB3 -0.09 0.05 -0.03 -0.04 3.93 3.81 2dlsA14 GLY 27 H -0.06 0.06 0.04 -0.55 8.43 7.93 2dlsA14 GLY 27 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.80 2dlsA14 GLY 27 HA3 -0.03 0.42 0.62 -0.51 4.01 4.51 2dlsA14 ASP 28 H 0.02 0.16 0.14 -0.55 8.40 8.16 2dlsA14 ASP 28 HA 0.05 -0.20 0.60 -0.75 4.63 4.33 2dlsA14 ASP 28 HB2 0.02 0.13 0.05 -0.04 2.71 2.87 2dlsA14 ASP 28 HB3 0.03 -0.02 0.16 -0.04 2.70 2.82 2dlsA14 ARG 29 H 0.01 -0.08 0.06 -0.55 8.46 7.90 2dlsA14 ARG 29 HA 0.01 0.46 0.86 -0.75 4.34 4.91 2dlsA14 ARG 29 HB2 0.01 -0.05 0.07 -0.04 1.90 1.88 2dlsA14 ARG 29 HB3 0.01 -0.08 0.09 -0.04 1.80 1.78 2dlsA14 ARG 29 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 2dlsA14 ARG 29 HG3 0.01 0.16 0.18 -0.04 1.67 1.97 2dlsA14 ARG 29 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 2dlsA14 ARG 29 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2dlsA14 ILE 30 H 0.00 -0.13 -0.05 -0.55 8.25 7.52 2dlsA14 ILE 30 HA 0.00 0.29 0.88 -0.75 4.18 4.59 2dlsA14 ILE 30 HB -0.00 -0.09 0.19 -0.04 1.89 1.94 2dlsA14 ILE 30 HG12 0.00 -0.13 -0.12 -0.04 1.49 1.21 2dlsA14 ILE 30 HG13 0.00 0.01 0.00 -0.04 1.21 1.18 2dlsA14 ILE 30 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2dlsA14 ILE 30 HD13 0.00 0.07 -0.06 -0.04 0.88 0.84 2dlsA14 VAL 31 H 0.00 0.35 -0.21 -0.55 8.24 7.84 2dlsA14 VAL 31 HA -0.04 0.04 0.26 -0.75 4.13 3.63 2dlsA14 VAL 31 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2dlsA14 VAL 31 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2dlsA14 VAL 31 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 2dlsA14 LEU 32 H -0.07 0.57 0.41 -0.55 8.37 8.73 2dlsA14 LEU 32 HA -0.01 0.40 0.95 -0.75 4.35 4.95 2dlsA14 LEU 32 HB2 -0.03 0.04 0.09 -0.04 1.64 1.69 2dlsA14 LEU 32 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2dlsA14 LEU 32 HG -0.01 0.10 -0.51 -0.04 1.64 1.17 2dlsA14 LEU 32 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 2dlsA14 LEU 32 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 2dlsA14 VAL 33 H 0.01 0.46 0.26 -0.55 8.24 8.42 2dlsA14 VAL 33 HA 0.04 0.01 0.53 -0.75 4.13 3.95 2dlsA14 VAL 33 HB 0.04 -0.11 0.13 -0.04 2.12 2.13 2dlsA14 VAL 33 HG13 0.11 0.00 -0.33 -0.04 0.97 0.72 2dlsA14 VAL 33 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 2dlsA14 GLN 34 H -0.02 0.46 0.57 -0.55 8.47 8.93 2dlsA14 GLN 34 HA -0.01 0.06 0.46 -0.75 4.36 4.12 2dlsA14 GLN 34 HB2 -0.05 -0.02 -0.09 -0.04 2.15 1.94 2dlsA14 GLN 34 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.95 2dlsA14 GLN 34 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 2dlsA14 GLN 34 HG3 -0.02 -0.02 -0.08 -0.04 2.39 2.24 2dlsA14 GLN 34 HE21 -0.00 -0.01 -0.12 -0.04 6.97 6.79 2dlsA14 GLN 34 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.55 2dlsA14 SER 35 H 0.03 0.34 0.19 -0.55 8.46 8.47 2dlsA14 SER 35 HA 0.03 0.11 0.51 -0.75 4.49 4.40 2dlsA14 SER 35 HB2 0.02 -0.06 -0.11 -0.04 3.95 3.76 2dlsA14 SER 35 HB3 0.03 0.03 0.00 -0.04 3.93 3.95 2dlsA14 VAL 36 H 0.05 0.25 0.14 -0.55 8.24 8.13 2dlsA14 VAL 36 HA 0.14 0.14 1.06 -0.75 4.13 4.72 2dlsA14 VAL 36 HB 0.05 0.02 0.01 -0.04 2.12 2.17 2dlsA14 VAL 36 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2dlsA14 VAL 36 HG23 0.09 -0.03 -0.49 -0.04 0.95 0.48 2dlsA14 ARG 37 H 0.12 0.48 0.32 -0.55 8.46 8.83 2dlsA14 ARG 37 HA 0.05 0.17 0.52 -0.75 4.34 4.33 2dlsA14 ARG 37 HB2 0.11 0.20 0.27 -0.04 1.90 2.43 2dlsA14 ARG 37 HB3 0.10 -0.27 0.16 -0.04 1.80 1.75 2dlsA14 ARG 37 HG2 0.05 0.07 -0.09 -0.04 1.67 1.66 2dlsA14 ARG 37 HG3 0.03 -0.12 -0.06 -0.04 1.67 1.49 2dlsA14 ARG 37 HD2 0.04 0.04 0.04 -0.04 3.22 3.30 2dlsA14 ARG 37 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 2dlsA14 PRO 38 HA 0.02 0.12 0.40 -0.51 4.44 4.48 2dlsA14 PRO 38 HB2 0.01 0.05 0.09 -0.04 2.28 2.39 2dlsA14 PRO 38 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 2dlsA14 PRO 38 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 2dlsA14 PRO 38 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2dlsA14 PRO 38 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2dlsA14 PRO 38 HD3 0.03 0.23 0.26 -0.04 3.65 4.13 2dlsA14 GLY 39 H 0.04 -0.06 -0.76 -0.55 8.43 7.10 2dlsA14 GLY 39 HA2 0.02 0.19 0.54 -0.51 4.01 4.25 2dlsA14 GLY 39 HA3 0.01 0.04 0.30 -0.51 4.01 3.86 2dlsA14 GLY 40 H 0.07 0.20 -0.11 -0.55 8.43 8.04 2dlsA14 GLY 40 HA2 0.16 0.33 0.85 -0.51 4.01 4.85 2dlsA14 GLY 40 HA3 0.15 -0.14 0.40 -0.51 4.01 3.92 2dlsA14 ALA 41 H 0.15 -0.05 0.17 -0.55 8.40 8.14 2dlsA14 ALA 41 HA 0.06 0.32 0.91 -0.75 4.34 4.88 2dlsA14 ALA 41 HB3 0.08 0.07 -0.05 -0.04 1.41 1.47 2dlsA14 ALA 42 H 0.13 -0.10 0.13 -0.55 8.40 8.01 2dlsA14 ALA 42 HA -0.09 0.15 0.37 -0.75 4.34 4.02 2dlsA14 ALA 42 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 2dlsA14 MET 43 H 0.05 -0.01 -0.19 -0.55 8.47 7.78 2dlsA14 MET 43 HA 0.01 0.20 0.40 -0.75 4.52 4.38 2dlsA14 MET 43 HB2 0.04 0.15 0.06 -0.04 2.15 2.35 2dlsA14 MET 43 HB3 0.03 -0.05 -0.10 -0.04 2.03 1.87 2dlsA14 MET 43 HG2 0.02 0.05 -0.09 -0.04 2.63 2.57 2dlsA14 MET 43 HG3 0.01 0.02 -0.16 -0.04 2.56 2.39 2dlsA14 MET 43 HE3 0.03 0.04 -0.19 -0.04 2.10 1.93 2dlsA14 LYS 44 H 0.03 0.01 -0.49 -0.55 8.42 7.41 2dlsA14 LYS 44 HA 0.01 0.07 0.29 -0.75 4.32 3.93 2dlsA14 LYS 44 HB2 0.02 0.11 0.11 -0.04 1.87 2.06 2dlsA14 LYS 44 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 2dlsA14 LYS 44 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2dlsA14 LYS 44 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.35 2dlsA14 LYS 44 HD2 0.04 0.11 0.06 -0.04 1.69 1.86 2dlsA14 LYS 44 HD3 0.03 -0.07 0.16 -0.04 1.68 1.76 2dlsA14 LYS 44 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2dlsA14 LYS 44 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2dlsA14 ALA 45 H -0.01 0.26 -0.31 -0.55 8.40 7.80 2dlsA14 ALA 45 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2dlsA14 ALA 45 HB3 -0.04 0.05 0.03 -0.04 1.41 1.40 2dlsA14 GLY 46 H -0.02 0.19 -0.50 -0.55 8.43 7.56 2dlsA14 GLY 46 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 2dlsA14 GLY 46 HA3 -0.02 0.15 0.88 -0.51 4.01 4.51 2dlsA14 VAL 47 H -0.03 0.21 0.12 -0.55 8.24 7.99 2dlsA14 VAL 47 HA -0.03 0.19 0.87 -0.75 4.13 4.41 2dlsA14 VAL 47 HB -0.08 -0.11 -0.16 -0.04 2.12 1.72 2dlsA14 VAL 47 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 2dlsA14 VAL 47 HG23 -0.12 -0.00 -0.29 -0.04 0.95 0.51 2dlsA14 LYS 48 H -0.01 0.24 0.06 -0.55 8.42 8.16 2dlsA14 LYS 48 HA 0.02 0.12 0.74 -0.75 4.32 4.44 2dlsA14 LYS 48 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 2dlsA14 LYS 48 HB3 0.00 0.03 -0.23 -0.04 1.79 1.56 2dlsA14 LYS 48 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2dlsA14 LYS 48 HG3 0.00 0.14 -0.34 -0.04 1.46 1.22 2dlsA14 LYS 48 HD2 0.00 0.08 -0.07 -0.04 1.69 1.67 2dlsA14 LYS 48 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 2dlsA14 LYS 48 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 2dlsA14 LYS 48 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 2dlsA14 GLU 49 H 0.02 0.09 0.07 -0.55 8.60 8.23 2dlsA14 GLU 49 HA 0.02 0.05 0.30 -0.75 4.29 3.91 2dlsA14 GLU 49 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 2dlsA14 GLU 49 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 2dlsA14 GLU 49 HG2 0.02 0.17 -0.37 -0.04 2.34 2.12 2dlsA14 GLU 49 HG3 0.03 -0.20 0.02 -0.04 2.34 2.15 2dlsA14 GLY 50 H 0.01 0.29 0.23 -0.55 8.43 8.42 2dlsA14 GLY 50 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2dlsA14 GLY 50 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 2dlsA14 ASP 51 H 0.01 -0.01 0.18 -0.55 8.40 8.03 2dlsA14 ASP 51 HA 0.00 0.21 0.97 -0.75 4.63 5.06 2dlsA14 ASP 51 HB2 0.00 0.21 -0.08 -0.04 2.71 2.80 2dlsA14 ASP 51 HB3 0.01 -0.10 -0.03 -0.04 2.70 2.53 2dlsA14 ARG 52 H -0.00 0.17 0.21 -0.55 8.46 8.29 2dlsA14 ARG 52 HA 0.00 0.41 1.01 -0.75 4.34 5.01 2dlsA14 ARG 52 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.84 2dlsA14 ARG 52 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2dlsA14 ARG 52 HG2 0.00 -0.04 -0.22 -0.04 1.67 1.37 2dlsA14 ARG 52 HG3 0.00 0.20 0.10 -0.04 1.67 1.92 2dlsA14 ARG 52 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 2dlsA14 ARG 52 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2dlsA14 ILE 53 H 0.01 0.38 0.12 -0.55 8.25 8.20 2dlsA14 ILE 53 HA 0.01 0.23 0.90 -0.75 4.18 4.57 2dlsA14 ILE 53 HB 0.03 0.02 -0.05 -0.04 1.89 1.84 2dlsA14 ILE 53 HG12 0.01 0.00 -0.27 -0.04 1.49 1.20 2dlsA14 ILE 53 HG13 0.02 -0.06 -0.69 -0.04 1.21 0.44 2dlsA14 ILE 53 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.63 2dlsA14 ILE 53 HD13 0.08 -0.01 -0.24 -0.04 0.88 0.67 2dlsA14 ILE 54 H 0.00 0.49 0.25 -0.55 8.25 8.44 2dlsA14 ILE 54 HA 0.01 0.20 0.79 -0.75 4.18 4.43 2dlsA14 ILE 54 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2dlsA14 ILE 54 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 2dlsA14 ILE 54 HG13 0.00 0.13 -0.02 -0.04 1.21 1.28 2dlsA14 ILE 54 HG23 0.00 -0.01 0.00 -0.04 0.93 0.88 2dlsA14 ILE 54 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2dlsA14 LYS 55 H 0.01 0.14 0.24 -0.55 8.42 8.25 2dlsA14 LYS 55 HA 0.01 0.20 0.89 -0.75 4.32 4.67 2dlsA14 LYS 55 HB2 0.01 0.04 -0.12 -0.04 1.87 1.75 2dlsA14 LYS 55 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.67 2dlsA14 LYS 55 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 2dlsA14 LYS 55 HG3 0.01 -0.12 -0.25 -0.04 1.46 1.05 2dlsA14 LYS 55 HD2 0.01 -0.04 -0.35 -0.04 1.69 1.26 2dlsA14 LYS 55 HD3 0.01 0.06 -0.09 -0.04 1.68 1.62 2dlsA14 LYS 55 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 2dlsA14 LYS 55 HE3 0.00 0.02 -0.07 -0.04 2.99 2.91 2dlsA14 VAL 56 H 0.01 0.46 0.10 -0.55 8.24 8.27 2dlsA14 VAL 56 HA 0.01 0.30 1.00 -0.75 4.13 4.68 2dlsA14 VAL 56 HB 0.02 0.06 0.08 -0.04 2.12 2.23 2dlsA14 VAL 56 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 2dlsA14 VAL 56 HG23 0.03 0.04 -0.23 -0.04 0.95 0.75 2dlsA14 ASN 57 H 0.02 0.64 0.21 -0.55 8.53 8.85 2dlsA14 ASN 57 HA 0.04 -0.01 0.36 -0.75 4.76 4.39 2dlsA14 ASN 57 HB2 0.02 0.07 -0.34 -0.04 2.88 2.58 2dlsA14 ASN 57 HB3 0.02 0.04 0.23 -0.04 2.79 3.05 2dlsA14 ASN 57 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2dlsA14 ASN 57 HD22 0.04 0.17 0.12 -0.04 7.74 8.02 2dlsA14 GLY 58 H 0.02 0.02 -0.37 -0.55 8.43 7.55 2dlsA14 GLY 58 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2dlsA14 GLY 58 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 2dlsA14 THR 59 H 0.01 0.16 -0.48 -0.55 8.28 7.43 2dlsA14 THR 59 HA 0.01 0.16 0.94 -0.75 4.39 4.74 2dlsA14 THR 59 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 2dlsA14 THR 59 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 2dlsA14 MET 60 H 0.01 0.22 0.07 -0.55 8.47 8.22 2dlsA14 MET 60 HA 0.01 0.05 0.54 -0.75 4.52 4.37 2dlsA14 MET 60 HB2 0.01 0.04 0.13 -0.04 2.15 2.28 2dlsA14 MET 60 HB3 0.01 0.02 0.22 -0.04 2.03 2.24 2dlsA14 MET 60 HG2 0.01 -0.07 -0.06 -0.04 2.63 2.46 2dlsA14 MET 60 HG3 0.01 0.03 0.08 -0.04 2.56 2.63 2dlsA14 MET 60 HE3 0.00 0.01 0.00 -0.04 2.10 2.08 2dlsA14 VAL 61 H 0.01 0.37 0.35 -0.55 8.24 8.42 2dlsA14 VAL 61 HA 0.01 0.08 0.90 -0.75 4.13 4.37 2dlsA14 VAL 61 HB 0.02 0.04 0.08 -0.04 2.12 2.22 2dlsA14 VAL 61 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2dlsA14 VAL 61 HG23 0.02 0.04 -0.16 -0.04 0.95 0.81 2dlsA14 THR 62 H 0.01 0.03 -0.05 -0.55 8.28 7.73 2dlsA14 THR 62 HA 0.01 0.16 0.47 -0.75 4.39 4.28 2dlsA14 THR 62 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2dlsA14 THR 62 HG23 0.01 0.04 0.13 -0.04 1.22 1.36 2dlsA14 ASN 63 H 0.01 -0.14 -0.43 -0.55 8.53 7.42 2dlsA14 ASN 63 HA 0.01 0.21 0.94 -0.75 4.76 5.17 2dlsA14 ASN 63 HB2 0.01 0.01 -0.01 -0.04 2.88 2.84 2dlsA14 ASN 63 HB3 0.01 -0.08 0.07 -0.04 2.79 2.74 2dlsA14 ASN 63 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2dlsA14 ASN 63 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 2dlsA14 SER 64 H 0.01 -0.10 0.03 -0.55 8.46 7.84 2dlsA14 SER 64 HA 0.01 -0.07 0.35 -0.75 4.49 4.03 2dlsA14 SER 64 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 2dlsA14 SER 64 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 2dlsA14 SER 65 H 0.01 -0.03 0.20 -0.55 8.46 8.09 2dlsA14 SER 65 HA 0.03 0.50 0.78 -0.75 4.49 5.05 2dlsA14 SER 65 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 2dlsA14 SER 65 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.92 2dlsA14 HIS 66 H 0.11 0.14 0.17 -0.55 8.41 8.29 2dlsA14 HIS 66 HA -0.01 0.15 0.34 -0.75 4.63 4.36 2dlsA14 HIS 66 HB2 -0.01 0.28 -0.01 -0.04 3.26 3.48 2dlsA14 HIS 66 HB3 -0.01 -0.16 0.05 -0.04 3.20 3.04 2dlsA14 HIS 66 HD2 -0.03 0.00 -0.20 -0.04 6.97 6.70 2dlsA14 HIS 66 HE1 -0.05 0.05 -0.00 -0.04 7.75 7.71 2dlsA14 LEU 67 H -0.12 0.09 -0.04 -0.55 8.37 7.76 2dlsA14 LEU 67 HA -0.45 0.07 0.29 -0.75 4.35 3.50 2dlsA14 LEU 67 HB2 -0.12 -0.01 0.10 -0.04 1.64 1.57 2dlsA14 LEU 67 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.47 2dlsA14 LEU 67 HG -0.09 0.04 -0.11 -0.04 1.64 1.44 2dlsA14 LEU 67 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 2dlsA14 LEU 67 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 2dlsA14 GLU 68 H -0.07 0.02 -0.87 -0.55 8.60 7.13 2dlsA14 GLU 68 HA -0.05 0.06 0.46 -0.75 4.29 4.01 2dlsA14 GLU 68 HB2 -0.02 0.26 0.15 -0.04 2.09 2.44 2dlsA14 GLU 68 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.94 2dlsA14 GLU 68 HG2 -0.03 -0.10 -0.04 -0.04 2.34 2.13 2dlsA14 GLU 68 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.27 2dlsA14 VAL 69 H -0.01 0.51 0.09 -0.55 8.24 8.28 2dlsA14 VAL 69 HA 0.00 -0.01 0.28 -0.75 4.13 3.65 2dlsA14 VAL 69 HB 0.08 0.04 0.02 -0.04 2.12 2.22 2dlsA14 VAL 69 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2dlsA14 VAL 69 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 2dlsA14 VAL 70 H -0.10 0.38 -0.85 -0.55 8.24 7.12 2dlsA14 VAL 70 HA -0.06 -0.07 0.26 -0.75 4.13 3.51 2dlsA14 VAL 70 HB -0.12 0.24 0.11 -0.04 2.12 2.32 2dlsA14 VAL 70 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.71 2dlsA14 VAL 70 HG23 -0.29 -0.02 -0.07 -0.04 0.95 0.52 2dlsA14 LYS 71 H -0.05 0.48 -0.05 -0.55 8.42 8.24 2dlsA14 LYS 71 HA -0.02 0.00 0.31 -0.75 4.32 3.85 2dlsA14 LYS 71 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 2dlsA14 LYS 71 HB3 -0.03 -0.00 0.15 -0.04 1.79 1.87 2dlsA14 LYS 71 HG2 -0.02 0.13 -0.04 -0.04 1.46 1.48 2dlsA14 LYS 71 HG3 -0.01 0.03 -0.23 -0.04 1.46 1.21 2dlsA14 LYS 71 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2dlsA14 LYS 71 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2dlsA14 LYS 71 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 2dlsA14 LYS 71 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.85 2dlsA14 LEU 72 H -0.02 0.22 -0.45 -0.55 8.37 7.58 2dlsA14 LEU 72 HA -0.00 0.02 0.33 -0.75 4.35 3.95 2dlsA14 LEU 72 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 2dlsA14 LEU 72 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2dlsA14 LEU 72 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 2dlsA14 LEU 72 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2dlsA14 LEU 72 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 2dlsA14 ILE 73 H -0.02 0.38 -0.01 -0.55 8.25 8.06 2dlsA14 ILE 73 HA -0.06 -0.08 0.30 -0.75 4.18 3.59 2dlsA14 ILE 73 HB -0.08 0.11 0.13 -0.04 1.89 2.01 2dlsA14 ILE 73 HG12 0.08 -0.06 -0.05 -0.04 1.49 1.42 2dlsA14 ILE 73 HG13 0.02 0.05 -0.04 -0.04 1.21 1.19 2dlsA14 ILE 73 HG23 -0.29 -0.03 -0.14 -0.04 0.93 0.43 2dlsA14 ILE 73 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2dlsA14 LYS 74 H -0.04 0.61 -0.30 -0.55 8.42 8.14 2dlsA14 LYS 74 HA 0.12 -0.01 0.48 -0.75 4.32 4.15 2dlsA14 LYS 74 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 2dlsA14 LYS 74 HB3 0.02 -0.11 0.03 -0.04 1.79 1.69 2dlsA14 LYS 74 HG2 -0.02 0.02 -0.25 -0.04 1.46 1.17 2dlsA14 LYS 74 HG3 -0.00 0.37 0.05 -0.04 1.46 1.84 2dlsA14 LYS 74 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2dlsA14 LYS 74 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 2dlsA14 LYS 74 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dlsA14 LYS 74 HE3 -0.03 -0.04 -0.13 -0.04 2.99 2.75 2dlsA14 SER 75 H 0.07 0.63 -0.16 -0.55 8.46 8.46 2dlsA14 SER 75 HA 0.02 0.02 0.76 -0.75 4.49 4.54 2dlsA14 SER 75 HB2 0.01 0.19 -0.14 -0.04 3.95 3.97 2dlsA14 SER 75 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2dlsA14 GLY 76 H -0.01 0.08 0.14 -0.55 8.43 8.09 2dlsA14 GLY 76 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 2dlsA14 GLY 76 HA3 -0.12 0.02 0.48 -0.51 4.01 3.88 2dlsA14 ALA 77 H -0.35 0.04 0.26 -0.55 8.40 7.80 2dlsA14 ALA 77 HA -0.07 0.20 0.86 -0.75 4.34 4.58 2dlsA14 ALA 77 HB3 -0.12 -0.00 0.06 -0.04 1.41 1.31 2dlsA14 TYR 78 H -0.58 0.03 0.26 -0.55 8.29 7.45 2dlsA14 TYR 78 HA 0.26 0.31 1.11 -0.75 4.56 5.49 2dlsA14 TYR 78 HB2 0.06 -0.07 -0.18 -0.04 3.06 2.83 2dlsA14 TYR 78 HB3 0.07 -0.04 -0.20 -0.04 2.98 2.76 2dlsA14 TYR 78 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 2dlsA14 TYR 78 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 2dlsA14 VAL 79 H 0.24 0.38 0.28 -0.55 8.24 8.59 2dlsA14 VAL 79 HA 0.12 0.16 0.98 -0.75 4.13 4.63 2dlsA14 VAL 79 HB -0.00 0.29 -0.01 -0.04 2.12 2.36 2dlsA14 VAL 79 HG13 -0.10 -0.03 0.10 -0.04 0.97 0.90 2dlsA14 VAL 79 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2dlsA14 ALA 80 H 0.09 0.16 0.16 -0.55 8.40 8.27 2dlsA14 ALA 80 HA 0.01 0.21 0.75 -0.75 4.34 4.56 2dlsA14 ALA 80 HB3 0.03 -0.02 0.06 -0.04 1.41 1.45 2dlsA14 LEU 81 H -0.02 0.80 0.46 -0.55 8.37 9.07 2dlsA14 LEU 81 HA -0.00 0.21 1.08 -0.75 4.35 4.89 2dlsA14 LEU 81 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 2dlsA14 LEU 81 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2dlsA14 LEU 81 HG -0.04 0.05 -0.44 -0.04 1.64 1.16 2dlsA14 LEU 81 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.56 2dlsA14 LEU 81 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 2dlsA14 THR 82 H -0.00 0.52 0.28 -0.55 8.28 8.53 2dlsA14 THR 82 HA -0.01 0.32 0.99 -0.75 4.39 4.94 2dlsA14 THR 82 HB 0.00 -0.38 0.35 -0.04 4.32 4.25 2dlsA14 THR 82 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.21 2dlsA14 LEU 83 H -0.01 0.32 0.20 -0.55 8.37 8.33 2dlsA14 LEU 83 HA -0.01 0.32 0.79 -0.75 4.35 4.70 2dlsA14 LEU 83 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.61 2dlsA14 LEU 83 HB3 -0.01 0.02 0.05 -0.04 1.64 1.65 2dlsA14 LEU 83 HG -0.03 -0.02 -0.13 -0.04 1.64 1.41 2dlsA14 LEU 83 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.77 2dlsA14 LEU 83 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 2dlsA14 LEU 84 H -0.00 0.29 0.20 -0.55 8.37 8.30 2dlsA14 LEU 84 HA -0.00 0.15 0.87 -0.75 4.35 4.60 2dlsA14 LEU 84 HB2 -0.00 -0.00 -0.18 -0.04 1.64 1.41 2dlsA14 LEU 84 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2dlsA14 LEU 84 HG -0.00 0.15 -0.39 -0.04 1.64 1.36 2dlsA14 LEU 84 HD13 -0.00 0.02 -0.42 -0.04 0.93 0.49 2dlsA14 LEU 84 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 2dlsA14 GLY 85 H -0.00 0.29 0.02 -0.55 8.43 8.19 2dlsA14 GLY 85 HA2 -0.00 0.00 0.40 -0.51 4.01 3.89 2dlsA14 GLY 85 HA3 -0.00 -0.00 0.37 -0.51 4.01 3.87 2dlsA14 SER 86 H -0.00 0.06 0.29 -0.55 8.46 8.27 2dlsA14 SER 86 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2dlsA14 SER 86 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.97 2dlsA14 SER 86 HB3 -0.00 -0.01 0.16 -0.04 3.93 4.04 2dlsA14 SER 87 H -0.00 0.23 0.12 -0.55 8.46 8.26 2dlsA14 SER 87 HA -0.00 0.12 0.80 -0.75 4.49 4.66 2dlsA14 SER 87 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.83 2dlsA14 SER 87 HB3 -0.00 0.07 -0.22 -0.04 3.93 3.73 2dlsA14 SER 88 H -0.00 0.15 0.11 -0.55 8.46 8.17 2dlsA14 SER 88 HA -0.00 0.09 0.49 -0.75 4.49 4.32 2dlsA14 SER 88 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2dlsA14 SER 88 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 2dlsA14 GLY 89 H -0.00 0.12 0.04 -0.55 8.43 8.04 2dlsA14 GLY 89 HA2 -0.00 0.20 0.65 -0.51 4.01 4.36 2dlsA14 GLY 89 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 2dlsA14 PRO 90 HA -0.00 0.03 0.45 -0.51 4.44 4.41 2dlsA14 PRO 90 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 2dlsA14 PRO 90 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2dlsA14 PRO 90 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 2dlsA14 PRO 90 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dlsA14 PRO 90 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2dlsA14 PRO 90 HD3 -0.00 0.16 0.13 -0.04 3.65 3.90 2dlsA14 SER 91 H -0.00 0.26 0.23 -0.55 8.46 8.40 2dlsA14 SER 91 HA -0.00 0.02 0.42 -0.75 4.49 4.18 2dlsA14 SER 91 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 2dlsA14 SER 91 HB3 -0.00 0.17 -0.17 -0.04 3.93 3.89 2dlsA14 SER 92 H -0.00 0.10 0.12 -0.55 8.46 8.13 2dlsA14 SER 92 HA -0.00 -0.01 0.36 -0.75 4.49 4.09 2dlsA14 SER 92 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2dlsA14 SER 92 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 2dlsA14 GLY 93 H -0.00 0.08 0.10 -0.55 8.43 8.07 2dlsA14 GLY 93 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 2dlsA14 GLY 93 HA3 -0.00 0.27 0.61 -0.51 4.01 4.37