============================================================================= 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 19.491 9.721 -0.663 -99.200 -91.000 PHE 21 1.000 9.141 4.139 -3.353 -99.200 -91.000 PHE 23 1.000 4.308 2.431 -0.093 -99.200 -91.000 HIS 66 0.900 5.215 -7.110 2.983 -99.200 -91.000 TYR 78 0.840 8.687 7.042 -11.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlsA1 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.57 2dlsA1 GLY 1 HA3 0.00 -0.10 0.22 -0.51 4.01 3.62 2dlsA1 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.01 2dlsA1 SER 2 HA 0.00 0.07 0.45 -0.75 4.49 4.25 2dlsA1 SER 2 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2dlsA1 SER 2 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2dlsA1 SER 3 H -0.00 0.13 0.11 -0.55 8.46 8.15 2dlsA1 SER 3 HA -0.00 0.19 0.91 -0.75 4.49 4.84 2dlsA1 SER 3 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.90 2dlsA1 SER 3 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.98 2dlsA1 GLY 4 H -0.00 0.30 0.00 -0.55 8.43 8.18 2dlsA1 GLY 4 HA2 -0.00 0.06 0.58 -0.51 4.01 4.14 2dlsA1 GLY 4 HA3 -0.00 0.05 0.19 -0.51 4.01 3.75 2dlsA1 SER 5 H -0.00 0.13 0.07 -0.55 8.46 8.10 2dlsA1 SER 5 HA -0.00 -0.01 0.34 -0.75 4.49 4.07 2dlsA1 SER 5 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2dlsA1 SER 5 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.90 2dlsA1 SER 6 H -0.00 0.06 0.22 -0.55 8.46 8.19 2dlsA1 SER 6 HA -0.00 0.01 0.52 -0.75 4.49 4.27 2dlsA1 SER 6 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 2dlsA1 SER 6 HB3 -0.00 -0.05 0.24 -0.04 3.93 4.08 2dlsA1 GLY 7 H -0.00 0.12 0.21 -0.55 8.43 8.20 2dlsA1 GLY 7 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 2dlsA1 GLY 7 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 2dlsA1 VAL 8 H -0.01 0.11 0.16 -0.55 8.24 7.95 2dlsA1 VAL 8 HA -0.01 0.22 0.96 -0.75 4.13 4.55 2dlsA1 VAL 8 HB -0.01 0.03 0.03 -0.04 2.12 2.13 2dlsA1 VAL 8 HG13 -0.01 -0.02 0.11 -0.04 0.97 1.01 2dlsA1 VAL 8 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 2dlsA1 GLN 9 H -0.01 0.24 0.16 -0.55 8.47 8.32 2dlsA1 GLN 9 HA -0.02 0.18 1.18 -0.75 4.36 4.94 2dlsA1 GLN 9 HB2 -0.02 0.11 -0.22 -0.04 2.15 1.98 2dlsA1 GLN 9 HB3 -0.01 -0.07 -0.19 -0.04 2.02 1.71 2dlsA1 GLN 9 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2dlsA1 GLN 9 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.23 2dlsA1 GLN 9 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.90 2dlsA1 GLN 9 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2dlsA1 ARG 10 H -0.02 0.58 0.30 -0.55 8.46 8.76 2dlsA1 ARG 10 HA -0.02 0.17 0.96 -0.75 4.34 4.70 2dlsA1 ARG 10 HB2 -0.03 0.01 0.03 -0.04 1.90 1.87 2dlsA1 ARG 10 HB3 -0.03 0.05 -0.00 -0.04 1.80 1.79 2dlsA1 ARG 10 HG2 -0.02 0.01 0.02 -0.04 1.67 1.63 2dlsA1 ARG 10 HG3 -0.02 -0.04 -0.30 -0.04 1.67 1.28 2dlsA1 ARG 10 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2dlsA1 ARG 10 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 2dlsA1 CYS 11 H -0.02 0.17 0.16 -0.55 8.50 8.26 2dlsA1 CYS 11 HA -0.03 0.22 0.95 -0.75 4.58 4.96 2dlsA1 CYS 11 HB2 -0.03 -0.02 -0.10 -0.04 2.97 2.79 2dlsA1 CYS 11 HB3 -0.02 -0.01 -0.05 -0.04 2.97 2.85 2dlsA1 VAL 12 H -0.05 0.77 0.35 -0.55 8.24 8.76 2dlsA1 VAL 12 HA -0.05 0.18 1.00 -0.75 4.13 4.50 2dlsA1 VAL 12 HB -0.06 0.03 -0.11 -0.04 2.12 1.94 2dlsA1 VAL 12 HG13 -0.11 0.04 0.07 -0.04 0.97 0.92 2dlsA1 VAL 12 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 2dlsA1 ILE 13 H -0.05 0.25 0.16 -0.55 8.25 8.06 2dlsA1 ILE 13 HA -0.03 0.24 0.94 -0.75 4.18 4.57 2dlsA1 ILE 13 HB -0.10 0.04 0.04 -0.04 1.89 1.83 2dlsA1 ILE 13 HG12 -0.05 -0.05 -0.19 -0.04 1.49 1.17 2dlsA1 ILE 13 HG13 -0.06 -0.02 -0.28 -0.04 1.21 0.81 2dlsA1 ILE 13 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.51 2dlsA1 ILE 13 HD13 -0.13 0.01 -0.09 -0.04 0.88 0.63 2dlsA1 ILE 14 H 0.05 0.23 0.18 -0.55 8.25 8.15 2dlsA1 ILE 14 HA 0.07 0.25 0.94 -0.75 4.18 4.68 2dlsA1 ILE 14 HB 0.11 -0.01 0.06 -0.04 1.89 2.01 2dlsA1 ILE 14 HG12 -0.04 0.12 -0.19 -0.04 1.49 1.35 2dlsA1 ILE 14 HG13 -0.07 -0.05 -0.44 -0.04 1.21 0.60 2dlsA1 ILE 14 HG23 0.24 0.05 -0.33 -0.04 0.93 0.85 2dlsA1 ILE 14 HD13 -0.32 -0.02 -0.07 -0.04 0.88 0.43 2dlsA1 GLN 15 H 0.13 0.25 0.07 -0.55 8.47 8.37 2dlsA1 GLN 15 HA 0.29 0.13 0.80 -0.75 4.36 4.82 2dlsA1 GLN 15 HB2 0.14 0.06 -0.05 -0.04 2.15 2.27 2dlsA1 GLN 15 HB3 0.12 -0.01 -0.07 -0.04 2.02 2.01 2dlsA1 GLN 15 HG2 0.07 -0.06 0.13 -0.04 2.40 2.51 2dlsA1 GLN 15 HG3 0.06 0.07 -0.08 -0.04 2.39 2.41 2dlsA1 GLN 15 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 2dlsA1 GLN 15 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2dlsA1 LYS 16 H 0.07 0.33 -0.00 -0.55 8.42 8.26 2dlsA1 LYS 16 HA -0.09 -0.06 0.21 -0.75 4.32 3.63 2dlsA1 LYS 16 HB2 -0.20 -0.23 -0.02 -0.04 1.87 1.38 2dlsA1 LYS 16 HB3 -0.37 0.21 0.11 -0.04 1.79 1.70 2dlsA1 LYS 16 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.37 2dlsA1 LYS 16 HG3 -0.10 0.00 -0.01 -0.04 1.46 1.31 2dlsA1 LYS 16 HD2 -0.20 0.19 0.09 -0.04 1.69 1.72 2dlsA1 LYS 16 HD3 -0.11 -0.06 0.05 -0.04 1.68 1.52 2dlsA1 LYS 16 HE2 -0.20 -0.08 -0.06 -0.04 2.99 2.61 2dlsA1 LYS 16 HE3 -0.16 0.04 -0.03 -0.04 2.99 2.81 2dlsA1 ASP 17 H 0.02 0.04 0.23 -0.55 8.40 8.14 2dlsA1 ASP 17 HA 0.02 0.25 0.96 -0.75 4.63 5.10 2dlsA1 ASP 17 HB2 0.05 -0.14 0.18 -0.04 2.71 2.76 2dlsA1 ASP 17 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 2dlsA1 GLN 18 H 0.03 0.09 0.13 -0.55 8.47 8.18 2dlsA1 GLN 18 HA 0.11 0.25 0.90 -0.75 4.36 4.87 2dlsA1 GLN 18 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 2dlsA1 GLN 18 HB3 0.04 0.04 0.18 -0.04 2.02 2.25 2dlsA1 GLN 18 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 2dlsA1 GLN 18 HG3 0.02 -0.02 0.02 -0.04 2.39 2.38 2dlsA1 GLN 18 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 2dlsA1 GLN 18 HE22 -0.07 0.00 -0.04 -0.04 7.69 7.54 2dlsA1 HIS 19 H 0.06 0.23 -0.35 -0.55 8.41 7.81 2dlsA1 HIS 19 HA -0.07 0.02 0.25 -0.75 4.63 4.07 2dlsA1 HIS 19 HB2 -0.03 0.13 -0.19 -0.04 3.26 3.12 2dlsA1 HIS 19 HB3 -0.04 0.00 0.20 -0.04 3.20 3.32 2dlsA1 HIS 19 HD2 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2dlsA1 HIS 19 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 2dlsA1 GLY 20 H -0.12 -0.08 -0.21 -0.55 8.43 7.47 2dlsA1 GLY 20 HA2 -0.36 0.04 0.30 -0.51 4.01 3.48 2dlsA1 GLY 20 HA3 -0.10 0.29 0.81 -0.51 4.01 4.51 2dlsA1 PHE 21 H -0.26 0.19 0.12 -0.55 8.34 7.85 2dlsA1 PHE 21 HA 0.11 0.01 0.50 -0.75 4.62 4.49 2dlsA1 PHE 21 HB2 0.02 0.11 0.09 -0.04 3.15 3.33 2dlsA1 PHE 21 HB3 0.34 -0.18 0.17 -0.04 3.06 3.35 2dlsA1 PHE 21 HD2 0.08 -0.08 -0.06 -0.04 7.28 7.19 2dlsA1 PHE 21 HE2 0.09 0.23 0.04 -0.04 7.38 7.69 2dlsA1 PHE 21 HZ 0.07 0.26 -0.14 -0.04 7.32 7.47 2dlsA1 GLY 22 H 0.41 0.10 0.13 -0.55 8.43 8.53 2dlsA1 GLY 22 HA2 0.12 0.35 0.82 -0.51 4.01 4.79 2dlsA1 GLY 22 HA3 0.15 -0.16 0.44 -0.51 4.01 3.93 2dlsA1 PHE 23 H 0.16 0.21 0.06 -0.55 8.34 8.22 2dlsA1 PHE 23 HA 0.03 0.21 0.88 -0.75 4.62 4.99 2dlsA1 PHE 23 HB2 0.01 0.18 0.11 -0.04 3.15 3.40 2dlsA1 PHE 23 HB3 0.02 -0.16 -0.12 -0.04 3.06 2.76 2dlsA1 PHE 23 HD2 -0.01 -0.11 -0.13 -0.04 7.28 6.99 2dlsA1 PHE 23 HE2 -0.35 0.03 -0.11 -0.04 7.38 6.91 2dlsA1 PHE 23 HZ -0.20 0.07 -0.09 -0.04 7.32 7.06 2dlsA1 THR 24 H 0.11 0.47 0.23 -0.55 8.28 8.54 2dlsA1 THR 24 HA -0.27 0.17 0.82 -0.75 4.39 4.36 2dlsA1 THR 24 HB -0.03 0.09 0.06 -0.04 4.32 4.41 2dlsA1 THR 24 HG23 -0.06 0.08 -0.27 -0.04 1.22 0.93 2dlsA1 VAL 25 H -0.02 0.20 0.16 -0.55 8.24 8.03 2dlsA1 VAL 25 HA -0.01 0.05 1.07 -0.75 4.13 4.49 2dlsA1 VAL 25 HB -0.04 -0.04 -0.02 -0.04 2.12 1.99 2dlsA1 VAL 25 HG13 0.21 -0.02 -0.45 -0.04 0.97 0.67 2dlsA1 VAL 25 HG23 0.08 0.00 -0.12 -0.04 0.95 0.86 2dlsA1 SER 26 H -0.16 0.32 0.19 -0.55 8.46 8.27 2dlsA1 SER 26 HA -0.75 -0.01 0.52 -0.75 4.49 3.51 2dlsA1 SER 26 HB2 -0.11 -0.02 -0.13 -0.04 3.95 3.65 2dlsA1 SER 26 HB3 -0.11 -0.00 -0.02 -0.04 3.93 3.76 2dlsA1 GLY 27 H -0.20 0.10 0.11 -0.55 8.43 7.89 2dlsA1 GLY 27 HA2 -0.04 -0.05 0.39 -0.51 4.01 3.81 2dlsA1 GLY 27 HA3 -0.05 0.43 0.64 -0.51 4.01 4.52 2dlsA1 ASP 28 H 0.00 0.12 0.14 -0.55 8.40 8.11 2dlsA1 ASP 28 HA 0.04 -0.06 0.61 -0.75 4.63 4.46 2dlsA1 ASP 28 HB2 0.01 -0.01 0.18 -0.04 2.71 2.86 2dlsA1 ASP 28 HB3 0.01 -0.07 0.21 -0.04 2.70 2.81 2dlsA1 ARG 29 H 0.01 -0.04 0.10 -0.55 8.46 7.98 2dlsA1 ARG 29 HA 0.01 0.36 0.61 -0.75 4.34 4.58 2dlsA1 ARG 29 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 2dlsA1 ARG 29 HB3 0.00 -0.14 0.20 -0.04 1.80 1.82 2dlsA1 ARG 29 HG2 0.01 0.15 -0.05 -0.04 1.67 1.73 2dlsA1 ARG 29 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 2dlsA1 ARG 29 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2dlsA1 ARG 29 HD3 0.00 -0.04 0.03 -0.04 3.22 3.18 2dlsA1 ILE 30 H 0.00 -0.06 0.07 -0.55 8.25 7.71 2dlsA1 ILE 30 HA 0.00 0.28 0.69 -0.75 4.18 4.40 2dlsA1 ILE 30 HB -0.00 0.04 -0.05 -0.04 1.89 1.83 2dlsA1 ILE 30 HG12 -0.00 0.02 0.04 -0.04 1.49 1.50 2dlsA1 ILE 30 HG13 -0.00 -0.16 0.18 -0.04 1.21 1.19 2dlsA1 ILE 30 HG23 0.00 0.02 -0.00 -0.04 0.93 0.91 2dlsA1 ILE 30 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 2dlsA1 VAL 31 H 0.01 0.28 0.11 -0.55 8.24 8.09 2dlsA1 VAL 31 HA -0.02 0.12 0.72 -0.75 4.13 4.19 2dlsA1 VAL 31 HB 0.02 0.02 0.07 -0.04 2.12 2.20 2dlsA1 VAL 31 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 2dlsA1 VAL 31 HG23 0.04 0.09 -0.28 -0.04 0.95 0.75 2dlsA1 LEU 32 H -0.03 0.28 0.13 -0.55 8.37 8.21 2dlsA1 LEU 32 HA 0.00 0.35 0.77 -0.75 4.35 4.72 2dlsA1 LEU 32 HB2 -0.01 0.05 -0.05 -0.04 1.64 1.59 2dlsA1 LEU 32 HB3 -0.00 -0.08 -0.09 -0.04 1.64 1.42 2dlsA1 LEU 32 HG -0.01 -0.07 -0.71 -0.04 1.64 0.81 2dlsA1 LEU 32 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.77 2dlsA1 LEU 32 HD23 -0.01 0.02 -0.36 -0.04 0.89 0.50 2dlsA1 VAL 33 H 0.01 0.22 0.17 -0.55 8.24 8.10 2dlsA1 VAL 33 HA 0.10 0.04 0.42 -0.75 4.13 3.94 2dlsA1 VAL 33 HB 0.02 -0.11 0.19 -0.04 2.12 2.18 2dlsA1 VAL 33 HG13 0.08 0.01 -0.33 -0.04 0.97 0.69 2dlsA1 VAL 33 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2dlsA1 GLN 34 H 0.04 0.34 0.61 -0.55 8.47 8.90 2dlsA1 GLN 34 HA 0.00 0.06 0.50 -0.75 4.36 4.16 2dlsA1 GLN 34 HB2 -0.03 -0.04 0.02 -0.04 2.15 2.06 2dlsA1 GLN 34 HB3 0.00 -0.05 0.04 -0.04 2.02 1.96 2dlsA1 GLN 34 HG2 0.00 0.01 -0.15 -0.04 2.40 2.22 2dlsA1 GLN 34 HG3 -0.01 -0.00 -0.01 -0.04 2.39 2.32 2dlsA1 GLN 34 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.84 2dlsA1 GLN 34 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 2dlsA1 SER 35 H 0.05 0.27 0.19 -0.55 8.46 8.42 2dlsA1 SER 35 HA 0.03 0.25 0.85 -0.75 4.49 4.86 2dlsA1 SER 35 HB2 0.03 -0.06 -0.03 -0.04 3.95 3.86 2dlsA1 SER 35 HB3 0.03 -0.01 0.03 -0.04 3.93 3.94 2dlsA1 VAL 36 H 0.04 0.25 0.10 -0.55 8.24 8.08 2dlsA1 VAL 36 HA 0.11 0.06 0.90 -0.75 4.13 4.45 2dlsA1 VAL 36 HB 0.04 0.00 0.07 -0.04 2.12 2.19 2dlsA1 VAL 36 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 2dlsA1 VAL 36 HG23 0.05 -0.01 -0.43 -0.04 0.95 0.52 2dlsA1 ARG 37 H 0.10 0.65 0.36 -0.55 8.46 9.01 2dlsA1 ARG 37 HA 0.05 0.12 0.43 -0.75 4.34 4.19 2dlsA1 ARG 37 HB2 0.09 -0.08 0.37 -0.04 1.90 2.23 2dlsA1 ARG 37 HB3 0.05 -0.19 0.14 -0.04 1.80 1.76 2dlsA1 ARG 37 HG2 0.05 0.07 0.11 -0.04 1.67 1.85 2dlsA1 ARG 37 HG3 0.08 0.02 0.18 -0.04 1.67 1.91 2dlsA1 ARG 37 HD2 0.07 -0.06 0.10 -0.04 3.22 3.29 2dlsA1 ARG 37 HD3 0.05 -0.02 0.02 -0.04 3.22 3.22 2dlsA1 PRO 38 HA 0.02 0.17 0.46 -0.51 4.44 4.59 2dlsA1 PRO 38 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 2dlsA1 PRO 38 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 2dlsA1 PRO 38 HG2 0.02 0.03 0.00 -0.04 2.03 2.04 2dlsA1 PRO 38 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 2dlsA1 PRO 38 HD2 0.03 0.03 0.23 -0.04 3.68 3.94 2dlsA1 PRO 38 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 2dlsA1 GLY 39 H 0.04 -0.19 -0.64 -0.55 8.43 7.08 2dlsA1 GLY 39 HA2 0.03 0.14 0.31 -0.51 4.01 3.98 2dlsA1 GLY 39 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 2dlsA1 GLY 40 H 0.05 0.05 -0.01 -0.55 8.43 7.98 2dlsA1 GLY 40 HA2 0.06 0.26 0.60 -0.51 4.01 4.42 2dlsA1 GLY 40 HA3 0.09 -0.02 0.41 -0.51 4.01 3.98 2dlsA1 ALA 41 H 0.11 0.20 0.14 -0.55 8.40 8.31 2dlsA1 ALA 41 HA 0.08 0.19 0.33 -0.75 4.34 4.18 2dlsA1 ALA 41 HB3 0.17 -0.00 0.03 -0.04 1.41 1.57 2dlsA1 ALA 42 H 0.14 -0.09 -0.50 -0.55 8.40 7.41 2dlsA1 ALA 42 HA -0.01 0.17 0.45 -0.75 4.34 4.19 2dlsA1 ALA 42 HB3 0.08 0.01 -0.08 -0.04 1.41 1.39 2dlsA1 MET 43 H 0.06 -0.00 -0.11 -0.55 8.47 7.88 2dlsA1 MET 43 HA 0.02 0.13 0.38 -0.75 4.52 4.29 2dlsA1 MET 43 HB2 0.04 0.19 0.09 -0.04 2.15 2.43 2dlsA1 MET 43 HB3 0.03 -0.03 -0.05 -0.04 2.03 1.94 2dlsA1 MET 43 HG2 0.02 0.06 -0.21 -0.04 2.63 2.46 2dlsA1 MET 43 HG3 0.02 0.01 -0.21 -0.04 2.56 2.33 2dlsA1 MET 43 HE3 0.02 0.04 -0.01 -0.04 2.10 2.11 2dlsA1 LYS 44 H 0.03 0.44 -0.32 -0.55 8.42 8.02 2dlsA1 LYS 44 HA 0.01 0.10 0.37 -0.75 4.32 4.05 2dlsA1 LYS 44 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 2dlsA1 LYS 44 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.73 2dlsA1 LYS 44 HG2 0.04 -0.07 -0.14 -0.04 1.46 1.26 2dlsA1 LYS 44 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 2dlsA1 LYS 44 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 2dlsA1 LYS 44 HD3 0.02 0.07 -0.56 -0.04 1.68 1.17 2dlsA1 LYS 44 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2dlsA1 LYS 44 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2dlsA1 ALA 45 H 0.01 0.08 -0.81 -0.55 8.40 7.13 2dlsA1 ALA 45 HA -0.01 0.10 0.63 -0.75 4.34 4.30 2dlsA1 ALA 45 HB3 -0.03 0.03 0.07 -0.04 1.41 1.43 2dlsA1 GLY 46 H -0.02 0.26 -0.09 -0.55 8.43 8.03 2dlsA1 GLY 46 HA2 -0.02 0.07 0.20 -0.51 4.01 3.75 2dlsA1 GLY 46 HA3 -0.03 0.18 0.86 -0.51 4.01 4.51 2dlsA1 VAL 47 H -0.04 0.28 0.07 -0.55 8.24 8.00 2dlsA1 VAL 47 HA -0.07 0.16 0.80 -0.75 4.13 4.27 2dlsA1 VAL 47 HB -0.10 -0.12 0.00 -0.04 2.12 1.86 2dlsA1 VAL 47 HG13 -0.15 0.02 -0.19 -0.04 0.97 0.61 2dlsA1 VAL 47 HG23 -0.21 0.02 -0.15 -0.04 0.95 0.57 2dlsA1 LYS 48 H -0.03 0.22 0.06 -0.55 8.42 8.11 2dlsA1 LYS 48 HA -0.00 0.17 0.79 -0.75 4.32 4.53 2dlsA1 LYS 48 HB2 -0.01 -0.00 -0.03 -0.04 1.87 1.78 2dlsA1 LYS 48 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 2dlsA1 LYS 48 HG2 -0.00 0.02 -0.05 -0.04 1.46 1.38 2dlsA1 LYS 48 HG3 -0.01 -0.03 -0.36 -0.04 1.46 1.02 2dlsA1 LYS 48 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.56 2dlsA1 LYS 48 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.63 2dlsA1 LYS 48 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2dlsA1 LYS 48 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2dlsA1 GLU 49 H 0.01 0.11 0.06 -0.55 8.60 8.23 2dlsA1 GLU 49 HA 0.01 0.11 0.38 -0.75 4.29 4.04 2dlsA1 GLU 49 HB2 0.01 -0.07 0.15 -0.04 2.09 2.13 2dlsA1 GLU 49 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2dlsA1 GLU 49 HG2 0.02 0.20 -0.31 -0.04 2.34 2.21 2dlsA1 GLU 49 HG3 0.02 -0.12 -0.05 -0.04 2.34 2.14 2dlsA1 GLY 50 H 0.00 0.12 0.28 -0.55 8.43 8.28 2dlsA1 GLY 50 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.73 2dlsA1 GLY 50 HA3 -0.00 0.21 0.90 -0.51 4.01 4.60 2dlsA1 ASP 51 H -0.01 -0.11 0.21 -0.55 8.40 7.94 2dlsA1 ASP 51 HA -0.02 0.35 1.04 -0.75 4.63 5.25 2dlsA1 ASP 51 HB2 -0.04 -0.12 0.17 -0.04 2.71 2.68 2dlsA1 ASP 51 HB3 -0.04 0.00 0.02 -0.04 2.70 2.64 2dlsA1 ARG 52 H -0.01 0.29 0.17 -0.55 8.46 8.36 2dlsA1 ARG 52 HA -0.00 0.33 0.69 -0.75 4.34 4.60 2dlsA1 ARG 52 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.96 2dlsA1 ARG 52 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 2dlsA1 ARG 52 HG2 -0.00 0.09 -0.06 -0.04 1.67 1.66 2dlsA1 ARG 52 HG3 -0.00 0.05 0.00 -0.04 1.67 1.68 2dlsA1 ARG 52 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2dlsA1 ARG 52 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2dlsA1 ILE 53 H 0.00 0.42 0.28 -0.55 8.25 8.40 2dlsA1 ILE 53 HA -0.02 0.08 0.54 -0.75 4.18 4.03 2dlsA1 ILE 53 HB 0.02 0.03 0.03 -0.04 1.89 1.93 2dlsA1 ILE 53 HG12 -0.02 -0.03 -0.13 -0.04 1.49 1.28 2dlsA1 ILE 53 HG13 0.00 0.10 -0.07 -0.04 1.21 1.20 2dlsA1 ILE 53 HG23 0.01 -0.04 -0.27 -0.04 0.93 0.59 2dlsA1 ILE 53 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 2dlsA1 ILE 54 H -0.01 0.44 0.28 -0.55 8.25 8.41 2dlsA1 ILE 54 HA -0.00 0.15 0.81 -0.75 4.18 4.39 2dlsA1 ILE 54 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 2dlsA1 ILE 54 HG12 -0.01 0.29 0.09 -0.04 1.49 1.82 2dlsA1 ILE 54 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 2dlsA1 ILE 54 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2dlsA1 ILE 54 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.66 2dlsA1 LYS 55 H -0.01 0.15 0.25 -0.55 8.42 8.26 2dlsA1 LYS 55 HA 0.00 0.15 0.82 -0.75 4.32 4.55 2dlsA1 LYS 55 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.76 2dlsA1 LYS 55 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.74 2dlsA1 LYS 55 HG2 0.01 -0.18 -0.22 -0.04 1.46 1.03 2dlsA1 LYS 55 HG3 0.00 0.04 -0.20 -0.04 1.46 1.26 2dlsA1 LYS 55 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 2dlsA1 LYS 55 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 2dlsA1 LYS 55 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2dlsA1 LYS 55 HE3 0.00 0.02 -0.09 -0.04 2.99 2.87 2dlsA1 VAL 56 H 0.01 0.35 -0.09 -0.55 8.24 7.96 2dlsA1 VAL 56 HA 0.01 0.30 0.93 -0.75 4.13 4.62 2dlsA1 VAL 56 HB 0.02 0.12 0.13 -0.04 2.12 2.35 2dlsA1 VAL 56 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2dlsA1 VAL 56 HG23 0.02 -0.05 -0.40 -0.04 0.95 0.48 2dlsA1 ASN 57 H 0.02 0.51 0.15 -0.55 8.53 8.66 2dlsA1 ASN 57 HA 0.04 -0.02 0.37 -0.75 4.76 4.40 2dlsA1 ASN 57 HB2 0.03 0.14 -0.32 -0.04 2.88 2.69 2dlsA1 ASN 57 HB3 0.03 0.02 0.28 -0.04 2.79 3.09 2dlsA1 ASN 57 HD21 0.04 0.02 0.11 -0.04 7.03 7.15 2dlsA1 ASN 57 HD22 0.06 0.25 0.20 -0.04 7.74 8.21 2dlsA1 GLY 58 H 0.02 0.05 -0.23 -0.55 8.43 7.72 2dlsA1 GLY 58 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2dlsA1 GLY 58 HA3 0.02 0.14 0.45 -0.51 4.01 4.10 2dlsA1 THR 59 H 0.01 0.13 -0.74 -0.55 8.28 7.14 2dlsA1 THR 59 HA 0.01 0.16 0.93 -0.75 4.39 4.73 2dlsA1 THR 59 HB 0.02 0.10 0.15 -0.04 4.32 4.54 2dlsA1 THR 59 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2dlsA1 MET 60 H 0.01 0.21 0.05 -0.55 8.47 8.20 2dlsA1 MET 60 HA 0.01 0.12 0.59 -0.75 4.52 4.49 2dlsA1 MET 60 HB2 0.01 0.02 0.20 -0.04 2.15 2.33 2dlsA1 MET 60 HB3 0.01 -0.05 0.08 -0.04 2.03 2.02 2dlsA1 MET 60 HG2 0.00 0.04 0.02 -0.04 2.63 2.66 2dlsA1 MET 60 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2dlsA1 MET 60 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2dlsA1 VAL 61 H 0.01 0.38 0.18 -0.55 8.24 8.25 2dlsA1 VAL 61 HA 0.02 0.08 0.88 -0.75 4.13 4.36 2dlsA1 VAL 61 HB 0.03 0.01 0.03 -0.04 2.12 2.15 2dlsA1 VAL 61 HG13 0.02 0.08 -0.17 -0.04 0.97 0.85 2dlsA1 VAL 61 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 2dlsA1 THR 62 H 0.01 0.08 -0.11 -0.55 8.28 7.71 2dlsA1 THR 62 HA 0.01 0.18 0.46 -0.75 4.39 4.28 2dlsA1 THR 62 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2dlsA1 THR 62 HG23 0.00 0.02 0.12 -0.04 1.22 1.33 2dlsA1 ASN 63 H 0.01 -0.16 -0.36 -0.55 8.53 7.48 2dlsA1 ASN 63 HA 0.01 0.23 0.93 -0.75 4.76 5.17 2dlsA1 ASN 63 HB2 0.01 0.00 -0.03 -0.04 2.88 2.81 2dlsA1 ASN 63 HB3 0.01 -0.07 0.01 -0.04 2.79 2.70 2dlsA1 ASN 63 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2dlsA1 ASN 63 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.61 2dlsA1 SER 64 H 0.01 -0.20 -0.06 -0.55 8.46 7.67 2dlsA1 SER 64 HA 0.02 -0.06 0.33 -0.75 4.49 4.02 2dlsA1 SER 64 HB2 0.02 0.00 0.18 -0.04 3.95 4.10 2dlsA1 SER 64 HB3 0.03 0.09 -0.07 -0.04 3.93 3.93 2dlsA1 SER 65 H 0.02 -0.04 0.19 -0.55 8.46 8.08 2dlsA1 SER 65 HA 0.04 0.72 0.91 -0.75 4.49 5.41 2dlsA1 SER 65 HB2 0.02 -0.16 0.11 -0.04 3.95 3.88 2dlsA1 SER 65 HB3 0.04 -0.08 0.16 -0.04 3.93 4.01 2dlsA1 HIS 66 H 0.13 0.37 0.26 -0.55 8.41 8.63 2dlsA1 HIS 66 HA 0.01 0.09 0.30 -0.75 4.63 4.27 2dlsA1 HIS 66 HB2 0.00 0.19 0.17 -0.04 3.26 3.59 2dlsA1 HIS 66 HB3 0.00 -0.14 0.15 -0.04 3.20 3.17 2dlsA1 HIS 66 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 2dlsA1 HIS 66 HE1 -0.02 0.04 0.03 -0.04 7.75 7.77 2dlsA1 LEU 67 H 0.00 0.11 -0.10 -0.55 8.37 7.84 2dlsA1 LEU 67 HA -0.21 0.04 0.34 -0.75 4.35 3.76 2dlsA1 LEU 67 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 2dlsA1 LEU 67 HB3 -0.05 0.07 -0.03 -0.04 1.64 1.60 2dlsA1 LEU 67 HG -0.06 -0.04 0.07 -0.04 1.64 1.57 2dlsA1 LEU 67 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2dlsA1 LEU 67 HD23 -0.07 0.01 0.02 -0.04 0.89 0.82 2dlsA1 GLU 68 H -0.01 0.08 -0.25 -0.55 8.60 7.88 2dlsA1 GLU 68 HA -0.01 -0.00 0.35 -0.75 4.29 3.88 2dlsA1 GLU 68 HB2 0.02 0.17 0.10 -0.04 2.09 2.33 2dlsA1 GLU 68 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2dlsA1 GLU 68 HG2 0.00 -0.08 0.10 -0.04 2.34 2.32 2dlsA1 GLU 68 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 2dlsA1 VAL 69 H 0.03 0.52 -0.22 -0.55 8.24 8.02 2dlsA1 VAL 69 HA 0.03 0.02 0.39 -0.75 4.13 3.82 2dlsA1 VAL 69 HB 0.15 0.02 0.06 -0.04 2.12 2.30 2dlsA1 VAL 69 HG13 0.09 -0.04 -0.13 -0.04 0.97 0.85 2dlsA1 VAL 69 HG23 0.07 -0.02 -0.24 -0.04 0.95 0.72 2dlsA1 VAL 70 H -0.07 0.66 -0.05 -0.55 8.24 8.23 2dlsA1 VAL 70 HA -0.03 -0.02 0.34 -0.75 4.13 3.66 2dlsA1 VAL 70 HB -0.17 0.11 0.19 -0.04 2.12 2.21 2dlsA1 VAL 70 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 2dlsA1 VAL 70 HG23 -0.50 -0.04 -0.11 -0.04 0.95 0.26 2dlsA1 LYS 71 H -0.05 0.49 -0.01 -0.55 8.42 8.30 2dlsA1 LYS 71 HA -0.01 0.00 0.32 -0.75 4.32 3.88 2dlsA1 LYS 71 HB2 -0.01 0.00 -0.03 -0.04 1.87 1.80 2dlsA1 LYS 71 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 2dlsA1 LYS 71 HG2 -0.02 0.20 0.12 -0.04 1.46 1.72 2dlsA1 LYS 71 HG3 -0.00 0.12 0.02 -0.04 1.46 1.56 2dlsA1 LYS 71 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2dlsA1 LYS 71 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 2dlsA1 LYS 71 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2dlsA1 LYS 71 HE3 -0.03 -0.09 -0.37 -0.04 2.99 2.46 2dlsA1 LEU 72 H 0.01 0.34 -0.49 -0.55 8.37 7.68 2dlsA1 LEU 72 HA 0.02 -0.00 0.37 -0.75 4.35 3.98 2dlsA1 LEU 72 HB2 0.03 0.20 0.20 -0.04 1.64 2.02 2dlsA1 LEU 72 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 2dlsA1 LEU 72 HG 0.01 0.15 0.10 -0.04 1.64 1.86 2dlsA1 LEU 72 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.76 2dlsA1 LEU 72 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2dlsA1 ILE 73 H 0.03 0.55 -0.13 -0.55 8.25 8.16 2dlsA1 ILE 73 HA 0.06 0.01 0.41 -0.75 4.18 3.90 2dlsA1 ILE 73 HB 0.04 0.14 0.11 -0.04 1.89 2.14 2dlsA1 ILE 73 HG12 0.08 -0.10 -0.03 -0.04 1.49 1.40 2dlsA1 ILE 73 HG13 0.05 0.16 0.03 -0.04 1.21 1.41 2dlsA1 ILE 73 HG23 -0.03 -0.04 -0.01 -0.04 0.93 0.81 2dlsA1 ILE 73 HD13 0.05 -0.05 -0.16 -0.04 0.88 0.68 2dlsA1 LYS 74 H 0.06 0.36 -0.55 -0.55 8.42 7.73 2dlsA1 LYS 74 HA 0.12 0.05 0.54 -0.75 4.32 4.27 2dlsA1 LYS 74 HB2 0.02 0.11 0.12 -0.04 1.87 2.08 2dlsA1 LYS 74 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 2dlsA1 LYS 74 HG2 0.04 0.22 -0.05 -0.04 1.46 1.63 2dlsA1 LYS 74 HG3 0.01 -0.11 -0.08 -0.04 1.46 1.24 2dlsA1 LYS 74 HD2 0.06 0.03 -0.06 -0.04 1.69 1.68 2dlsA1 LYS 74 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.53 2dlsA1 LYS 74 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2dlsA1 LYS 74 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.90 2dlsA1 SER 75 H 0.08 0.32 -0.85 -0.55 8.46 7.47 2dlsA1 SER 75 HA 0.01 0.02 0.95 -0.75 4.49 4.72 2dlsA1 SER 75 HB2 0.03 0.34 0.23 -0.04 3.95 4.51 2dlsA1 SER 75 HB3 0.01 -0.11 0.06 -0.04 3.93 3.85 2dlsA1 GLY 76 H -0.02 0.09 0.02 -0.55 8.43 7.97 2dlsA1 GLY 76 HA2 -0.11 -0.10 0.39 -0.51 4.01 3.68 2dlsA1 GLY 76 HA3 -0.11 0.20 0.69 -0.51 4.01 4.27 2dlsA1 ALA 77 H -0.26 0.06 0.15 -0.55 8.40 7.81 2dlsA1 ALA 77 HA -0.12 0.04 0.39 -0.75 4.34 3.89 2dlsA1 ALA 77 HB3 -0.17 -0.01 0.14 -0.04 1.41 1.32 2dlsA1 TYR 78 H -0.78 -0.03 -0.07 -0.55 8.29 6.86 2dlsA1 TYR 78 HA 0.37 0.30 1.02 -0.75 4.56 5.50 2dlsA1 TYR 78 HB2 0.09 -0.17 -0.00 -0.04 3.06 2.94 2dlsA1 TYR 78 HB3 0.11 -0.06 -0.10 -0.04 2.98 2.89 2dlsA1 TYR 78 HD2 0.05 -0.00 -0.20 -0.04 7.15 6.95 2dlsA1 TYR 78 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2dlsA1 VAL 79 H 0.27 0.14 0.20 -0.55 8.24 8.29 2dlsA1 VAL 79 HA 0.15 0.14 0.72 -0.75 4.13 4.38 2dlsA1 VAL 79 HB 0.06 0.30 -0.13 -0.04 2.12 2.31 2dlsA1 VAL 79 HG13 -0.31 -0.03 0.06 -0.04 0.97 0.65 2dlsA1 VAL 79 HG23 0.01 0.01 -0.17 -0.04 0.95 0.75 2dlsA1 ALA 80 H 0.09 0.17 0.11 -0.55 8.40 8.23 2dlsA1 ALA 80 HA -0.01 0.19 0.61 -0.75 4.34 4.37 2dlsA1 ALA 80 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2dlsA1 LEU 81 H -0.06 0.74 0.44 -0.55 8.37 8.95 2dlsA1 LEU 81 HA -0.04 0.32 1.07 -0.75 4.35 4.95 2dlsA1 LEU 81 HB2 -0.15 0.04 0.16 -0.04 1.64 1.65 2dlsA1 LEU 81 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.45 2dlsA1 LEU 81 HG -0.10 0.01 -0.29 -0.04 1.64 1.22 2dlsA1 LEU 81 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.47 2dlsA1 LEU 81 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2dlsA1 THR 82 H -0.03 0.38 0.28 -0.55 8.28 8.37 2dlsA1 THR 82 HA -0.03 0.38 1.06 -0.75 4.39 5.04 2dlsA1 THR 82 HB -0.01 -0.35 0.29 -0.04 4.32 4.21 2dlsA1 THR 82 HG23 -0.02 0.04 -0.26 -0.04 1.22 0.94 2dlsA1 LEU 83 H -0.04 0.37 0.24 -0.55 8.37 8.38 2dlsA1 LEU 83 HA -0.03 0.30 0.70 -0.75 4.35 4.57 2dlsA1 LEU 83 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 2dlsA1 LEU 83 HB3 -0.04 0.03 -0.00 -0.04 1.64 1.58 2dlsA1 LEU 83 HG -0.08 0.04 -0.06 -0.04 1.64 1.50 2dlsA1 LEU 83 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.74 2dlsA1 LEU 83 HD23 -0.09 -0.03 -0.30 -0.04 0.89 0.43 2dlsA1 LEU 84 H -0.02 0.30 0.24 -0.55 8.37 8.34 2dlsA1 LEU 84 HA -0.02 0.13 1.09 -0.75 4.35 4.80 2dlsA1 LEU 84 HB2 -0.01 -0.00 -0.08 -0.04 1.64 1.51 2dlsA1 LEU 84 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 2dlsA1 LEU 84 HG -0.01 0.03 -0.45 -0.04 1.64 1.17 2dlsA1 LEU 84 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2dlsA1 LEU 84 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 2dlsA1 GLY 85 H -0.01 0.47 0.27 -0.55 8.43 8.61 2dlsA1 GLY 85 HA2 -0.01 -0.06 0.49 -0.51 4.01 3.93 2dlsA1 GLY 85 HA3 -0.01 0.06 0.48 -0.51 4.01 4.03 2dlsA1 SER 86 H -0.01 0.08 0.16 -0.55 8.46 8.14 2dlsA1 SER 86 HA -0.02 0.23 0.87 -0.75 4.49 4.82 2dlsA1 SER 86 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 2dlsA1 SER 86 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.78 2dlsA1 SER 87 H -0.01 0.09 0.11 -0.55 8.46 8.10 2dlsA1 SER 87 HA -0.01 0.12 0.54 -0.75 4.49 4.38 2dlsA1 SER 87 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2dlsA1 SER 87 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 2dlsA1 SER 88 H -0.00 0.18 0.10 -0.55 8.46 8.18 2dlsA1 SER 88 HA -0.00 0.10 0.58 -0.75 4.49 4.41 2dlsA1 SER 88 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 2dlsA1 SER 88 HB3 -0.01 0.13 -0.18 -0.04 3.93 3.83 2dlsA1 GLY 89 H -0.00 0.32 0.13 -0.55 8.43 8.33 2dlsA1 GLY 89 HA2 -0.00 0.14 0.60 -0.51 4.01 4.23 2dlsA1 GLY 89 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.80 2dlsA1 PRO 90 HA -0.00 0.11 0.42 -0.51 4.44 4.45 2dlsA1 PRO 90 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2dlsA1 PRO 90 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2dlsA1 PRO 90 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 2dlsA1 PRO 90 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2dlsA1 PRO 90 HD2 -0.00 0.10 0.25 -0.04 3.68 3.98 2dlsA1 PRO 90 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2dlsA1 SER 91 H -0.00 0.04 -0.29 -0.55 8.46 7.67 2dlsA1 SER 91 HA 0.00 0.17 0.76 -0.75 4.49 4.67 2dlsA1 SER 91 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2dlsA1 SER 91 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2dlsA1 SER 92 H 0.00 0.14 0.12 -0.55 8.46 8.18 2dlsA1 SER 92 HA 0.00 0.09 0.29 -0.75 4.49 4.12 2dlsA1 SER 92 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2dlsA1 SER 92 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 2dlsA1 GLY 93 H 0.00 -0.15 -0.73 -0.55 8.43 7.00 2dlsA1 GLY 93 HA2 0.00 -0.00 0.06 -0.51 4.01 3.56 2dlsA1 GLY 93 HA3 0.00 0.17 0.18 -0.51 4.01 3.85