============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 16 1.000 30.302 0.296 11.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iydE1 ALA 2 HA -0.01 -0.03 0.17 -0.75 4.34 3.72 3iydE1 ALA 2 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3iydE1 ARG 3 H -0.01 0.05 0.12 -0.55 8.46 8.06 3iydE1 ARG 3 HA -0.01 0.25 0.92 -0.75 4.34 4.75 3iydE1 ARG 3 HB2 -0.01 -0.08 -0.01 -0.04 1.90 1.76 3iydE1 ARG 3 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 3iydE1 ARG 3 HG2 -0.01 0.10 -0.09 -0.04 1.67 1.63 3iydE1 ARG 3 HG3 -0.01 -0.07 -0.25 -0.04 1.67 1.30 3iydE1 ARG 3 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3iydE1 ARG 3 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3iydE1 VAL 4 H -0.01 0.17 0.14 -0.55 8.24 7.99 3iydE1 VAL 4 HA -0.00 0.11 0.69 -0.75 4.13 4.17 3iydE1 VAL 4 HB -0.00 0.02 0.10 -0.04 2.12 2.20 3iydE1 VAL 4 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.89 3iydE1 VAL 4 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 3iydE1 THR 5 H -0.00 0.15 0.17 -0.55 8.28 8.05 3iydE1 THR 5 HA -0.00 -0.09 0.39 -0.75 4.39 3.93 3iydE1 THR 5 HB -0.00 0.01 0.09 -0.04 4.32 4.37 3iydE1 THR 5 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00 3iydE1 VAL 6 H -0.01 -0.03 -0.09 -0.55 8.24 7.57 3iydE1 VAL 6 HA -0.01 0.31 1.01 -0.75 4.13 4.69 3iydE1 VAL 6 HB -0.01 0.15 -0.09 -0.04 2.12 2.12 3iydE1 VAL 6 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3iydE1 VAL 6 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 3iydE1 GLN 7 H -0.01 0.10 0.14 -0.55 8.47 8.16 3iydE1 GLN 7 HA -0.01 0.18 0.65 -0.75 4.36 4.42 3iydE1 GLN 7 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 3iydE1 GLN 7 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3iydE1 GLN 7 HG2 -0.01 0.07 0.04 -0.04 2.40 2.46 3iydE1 GLN 7 HG3 -0.01 0.03 -0.00 -0.04 2.39 2.37 3iydE1 GLN 7 HE21 -0.01 -0.02 0.05 -0.04 6.97 6.95 3iydE1 GLN 7 HE22 -0.01 0.05 0.00 -0.04 7.69 7.69 3iydE1 ASP 8 H -0.01 0.02 -0.29 -0.55 8.40 7.57 3iydE1 ASP 8 HA -0.00 0.18 0.57 -0.75 4.63 4.62 3iydE1 ASP 8 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.69 3iydE1 ASP 8 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.67 3iydE1 ALA 9 H -0.01 0.17 -0.42 -0.55 8.40 7.60 3iydE1 ALA 9 HA -0.00 0.17 0.59 -0.75 4.34 4.35 3iydE1 ALA 9 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 3iydE1 VAL 10 H -0.01 0.11 -0.32 -0.55 8.24 7.47 3iydE1 VAL 10 HA -0.00 0.22 0.77 -0.75 4.13 4.37 3iydE1 VAL 10 HB -0.01 -0.02 0.09 -0.04 2.12 2.15 3iydE1 VAL 10 HG13 -0.02 0.01 0.03 -0.04 0.97 0.94 3iydE1 VAL 10 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 3iydE1 GLU 11 H -0.00 0.03 -0.34 -0.55 8.60 7.74 3iydE1 GLU 11 HA 0.00 0.19 0.76 -0.75 4.29 4.49 3iydE1 GLU 11 HB2 0.00 -0.01 0.05 -0.04 2.09 2.08 3iydE1 GLU 11 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 3iydE1 GLU 11 HG2 -0.00 -0.09 0.20 -0.04 2.34 2.41 3iydE1 GLU 11 HG3 0.00 0.07 -0.13 -0.04 2.34 2.24 3iydE1 LYS 12 H 0.00 0.12 -0.19 -0.55 8.42 7.80 3iydE1 LYS 12 HA 0.00 0.05 0.44 -0.75 4.32 4.06 3iydE1 LYS 12 HB2 0.00 0.09 0.15 -0.04 1.87 2.08 3iydE1 LYS 12 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 3iydE1 LYS 12 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 3iydE1 LYS 12 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.23 3iydE1 LYS 12 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3iydE1 LYS 12 HD3 0.00 0.02 0.13 -0.04 1.68 1.79 3iydE1 LYS 12 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 3iydE1 LYS 12 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 3iydE1 ILE 13 H 0.01 0.16 -0.33 -0.55 8.25 7.54 3iydE1 ILE 13 HA 0.01 0.20 0.87 -0.75 4.18 4.50 3iydE1 ILE 13 HB 0.01 0.02 -0.09 -0.04 1.89 1.79 3iydE1 ILE 13 HG12 0.02 -0.06 -0.17 -0.04 1.49 1.23 3iydE1 ILE 13 HG13 0.01 0.03 0.03 -0.04 1.21 1.23 3iydE1 ILE 13 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 3iydE1 ILE 13 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3iydE1 GLY 14 H 0.01 0.13 0.04 -0.55 8.43 8.07 3iydE1 GLY 14 HA2 0.02 0.19 0.38 -0.51 4.01 4.09 3iydE1 GLY 14 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 3iydE1 ASN 15 H 0.02 0.64 -0.37 -0.55 8.53 8.27 3iydE1 ASN 15 HA 0.06 0.06 0.43 -0.75 4.76 4.55 3iydE1 ASN 15 HB2 0.08 -0.23 0.07 -0.04 2.88 2.75 3iydE1 ASN 15 HB3 0.04 0.27 0.08 -0.04 2.79 3.14 3iydE1 ASN 15 HD21 0.02 0.04 -0.14 -0.04 7.03 6.91 3iydE1 ASN 15 HD22 0.03 0.07 -0.12 -0.04 7.74 7.68 3iydE1 ARG 16 H 0.13 0.06 0.21 -0.55 8.46 8.31 3iydE1 ARG 16 HA -0.00 0.29 1.00 -0.75 4.34 4.87 3iydE1 ARG 16 HB2 0.00 0.11 0.02 -0.04 1.90 1.98 3iydE1 ARG 16 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 3iydE1 ARG 16 HG2 -0.24 -0.03 -0.20 -0.04 1.67 1.16 3iydE1 ARG 16 HG3 -0.09 0.02 0.05 -0.04 1.67 1.62 3iydE1 ARG 16 HD2 -0.12 0.01 -0.02 -0.04 3.22 3.05 3iydE1 ARG 16 HD3 -0.05 0.04 -0.00 -0.04 3.22 3.16 3iydE1 PHE 17 H 0.35 0.09 0.18 -0.55 8.34 8.41 3iydE1 PHE 17 HA 0.00 0.13 0.45 -0.75 4.62 4.45 3iydE1 PHE 17 HB2 0.00 -0.01 0.12 -0.04 3.15 3.22 3iydE1 PHE 17 HB3 0.00 0.06 0.06 -0.04 3.06 3.14 3iydE1 PHE 17 HD2 0.00 -0.05 0.09 -0.04 7.28 7.27 3iydE1 PHE 17 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 3iydE1 PHE 17 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 3iydE1 ASP 18 H 0.11 0.01 -0.47 -0.55 8.40 7.50 3iydE1 ASP 18 HA 0.07 0.12 0.47 -0.75 4.63 4.54 3iydE1 ASP 18 HB2 0.05 0.01 -0.03 -0.04 2.71 2.70 3iydE1 ASP 18 HB3 0.04 0.03 -0.12 -0.04 2.70 2.62 3iydE1 LEU 19 H 0.02 0.19 -0.27 -0.55 8.37 7.76 3iydE1 LEU 19 HA 0.01 0.03 0.28 -0.75 4.35 3.91 3iydE1 LEU 19 HB2 -0.00 0.10 0.09 -0.04 1.64 1.79 3iydE1 LEU 19 HB3 -0.02 0.12 0.04 -0.04 1.64 1.73 3iydE1 LEU 19 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 3iydE1 LEU 19 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 3iydE1 LEU 19 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 3iydE1 VAL 20 H -0.00 0.19 -0.71 -0.55 8.24 7.16 3iydE1 VAL 20 HA -0.02 0.07 0.31 -0.75 4.13 3.73 3iydE1 VAL 20 HB 0.02 0.12 0.15 -0.04 2.12 2.37 3iydE1 VAL 20 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3iydE1 VAL 20 HG23 -0.10 0.02 0.05 -0.04 0.95 0.87 3iydE1 LEU 21 H 0.03 0.32 0.01 -0.55 8.37 8.18 3iydE1 LEU 21 HA 0.01 -0.09 0.45 -0.75 4.35 3.97 3iydE1 LEU 21 HB2 0.02 0.13 0.11 -0.04 1.64 1.87 3iydE1 LEU 21 HB3 0.02 -0.02 0.09 -0.04 1.64 1.68 3iydE1 LEU 21 HG 0.04 0.05 0.11 -0.04 1.64 1.79 3iydE1 LEU 21 HD13 0.03 0.01 0.04 -0.04 0.93 0.98 3iydE1 LEU 21 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 3iydE1 VAL 22 H 0.01 0.37 -0.50 -0.55 8.24 7.57 3iydE1 VAL 22 HA 0.01 0.04 0.39 -0.75 4.13 3.81 3iydE1 VAL 22 HB 0.00 0.21 0.08 -0.04 2.12 2.38 3iydE1 VAL 22 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3iydE1 VAL 22 HG23 0.01 0.09 -0.09 -0.04 0.95 0.92 3iydE1 ALA 23 H -0.00 0.58 -0.27 -0.55 8.40 8.16 3iydE1 ALA 23 HA -0.00 0.11 0.88 -0.75 4.34 4.58 3iydE1 ALA 23 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 3iydE1 ALA 24 H 0.00 0.33 -0.26 -0.55 8.40 7.93 3iydE1 ALA 24 HA -0.00 0.22 1.01 -0.75 4.34 4.81 3iydE1 ALA 24 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 3iydE1 ARG 25 H 0.01 0.28 0.23 -0.55 8.46 8.42 3iydE1 ARG 25 HA 0.00 0.09 0.39 -0.75 4.34 4.07 3iydE1 ARG 25 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 3iydE1 ARG 25 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 3iydE1 ARG 25 HG2 0.01 0.19 0.19 -0.04 1.67 2.01 3iydE1 ARG 25 HG3 0.01 0.03 -0.15 -0.04 1.67 1.51 3iydE1 ARG 25 HD2 0.01 -0.04 0.06 -0.04 3.22 3.20 3iydE1 ARG 25 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 3iydE1 ARG 26 H 0.00 -0.05 -0.61 -0.55 8.46 7.25 3iydE1 ARG 26 HA 0.00 0.22 0.78 -0.75 4.34 4.58 3iydE1 ARG 26 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 3iydE1 ARG 26 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 3iydE1 ARG 26 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 3iydE1 ARG 26 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 3iydE1 ARG 26 HD2 0.00 -0.01 -0.15 -0.04 3.22 3.01 3iydE1 ARG 26 HD3 0.00 -0.05 -0.31 -0.04 3.22 2.82 3iydE1 ALA 27 H 0.00 0.01 -0.29 -0.55 8.40 7.57 3iydE1 ALA 27 HA -0.00 0.13 0.40 -0.75 4.34 4.12 3iydE1 ALA 27 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 3iydE1 ARG 28 H 0.00 0.55 -0.01 -0.55 8.46 8.44 3iydE1 ARG 28 HA 0.00 0.06 0.40 -0.75 4.34 4.05 3iydE1 ARG 28 HB2 0.00 0.00 0.05 -0.04 1.90 1.91 3iydE1 ARG 28 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 3iydE1 ARG 28 HG2 0.00 0.22 0.04 -0.04 1.67 1.89 3iydE1 ARG 28 HG3 0.00 0.05 -0.30 -0.04 1.67 1.39 3iydE1 ARG 28 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 3iydE1 ARG 28 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 3iydE1 GLN 29 H 0.00 0.09 -0.94 -0.55 8.47 7.08 3iydE1 GLN 29 HA 0.00 0.07 0.46 -0.75 4.36 4.14 3iydE1 GLN 29 HB2 0.00 0.13 0.04 -0.04 2.15 2.28 3iydE1 GLN 29 HB3 0.00 0.12 0.04 -0.04 2.02 2.15 3iydE1 GLN 29 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.22 3iydE1 GLN 29 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 3iydE1 GLN 29 HE21 0.00 -0.09 0.04 -0.04 6.97 6.88 3iydE1 GLN 29 HE22 0.00 -0.03 0.03 -0.04 7.69 7.64 3iydE1 MET 30 H 0.00 0.36 -0.28 -0.55 8.47 8.00 3iydE1 MET 30 HA 0.00 0.03 0.31 -0.75 4.52 4.11 3iydE1 MET 30 HB2 0.00 0.00 0.08 -0.04 2.15 2.19 3iydE1 MET 30 HB3 -0.00 0.15 0.13 -0.04 2.03 2.27 3iydE1 MET 30 HG2 -0.00 0.07 -0.19 -0.04 2.63 2.47 3iydE1 MET 30 HG3 0.00 -0.08 -0.04 -0.04 2.56 2.40 3iydE1 MET 30 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09 3iydE1 GLN 31 H 0.00 0.19 -0.34 -0.55 8.47 7.78 3iydE1 GLN 31 HA -0.00 0.25 0.57 -0.75 4.36 4.43 3iydE1 GLN 31 HB2 -0.00 0.05 0.07 -0.04 2.15 2.24 3iydE1 GLN 31 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 3iydE1 GLN 31 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 3iydE1 GLN 31 HG3 -0.00 0.08 0.01 -0.04 2.39 2.44 3iydE1 GLN 31 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3iydE1 GLN 31 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 3iydE1 VAL 32 H 0.00 0.27 -0.18 -0.55 8.24 7.79 3iydE1 VAL 32 HA 0.00 0.09 0.47 -0.75 4.13 3.93 3iydE1 VAL 32 HB 0.00 0.01 0.09 -0.04 2.12 2.18 3iydE1 VAL 32 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 3iydE1 VAL 32 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 3iydE1 GLY 33 H 0.00 0.15 -0.81 -0.55 8.43 7.23 3iydE1 GLY 33 HA2 0.00 0.19 0.73 -0.51 4.01 4.42 3iydE1 GLY 33 HA3 0.00 0.01 0.21 -0.51 4.01 3.73 3iydE1 GLY 34 H 0.00 0.32 -0.38 -0.55 8.43 7.81 3iydE1 GLY 34 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3iydE1 GLY 34 HA3 0.00 -0.01 0.80 -0.51 4.01 4.30 3iydE1 LYS 35 H 0.00 -0.24 0.27 -0.55 8.42 7.90 3iydE1 LYS 35 HA -0.00 0.12 0.42 -0.75 4.32 4.11 3iydE1 LYS 35 HB2 -0.00 0.16 -0.17 -0.04 1.87 1.82 3iydE1 LYS 35 HB3 -0.00 -0.06 -0.09 -0.04 1.79 1.60 3iydE1 LYS 35 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 3iydE1 LYS 35 HG3 -0.00 0.01 0.12 -0.04 1.46 1.55 3iydE1 LYS 35 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 3iydE1 LYS 35 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3iydE1 LYS 35 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3iydE1 LYS 35 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3iydE1 ASP 36 H 0.00 -0.14 0.23 -0.55 8.40 7.94 3iydE1 ASP 36 HA 0.00 0.17 0.47 -0.75 4.63 4.52 3iydE1 ASP 36 HB2 0.00 0.02 0.02 -0.04 2.71 2.70 3iydE1 ASP 36 HB3 0.00 -0.02 0.11 -0.04 2.70 2.74 3iydE1 PRO 37 HA 0.00 0.04 0.36 -0.51 4.44 4.32 3iydE1 PRO 37 HB2 0.00 0.02 -0.14 -0.04 2.28 2.12 3iydE1 PRO 37 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 3iydE1 PRO 37 HG2 0.00 0.08 -0.07 -0.04 2.03 2.00 3iydE1 PRO 37 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 3iydE1 PRO 37 HD2 0.00 0.03 -0.23 -0.04 3.68 3.44 3iydE1 PRO 37 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 3iydE1 LEU 38 H 0.00 0.21 -0.64 -0.55 8.37 7.39 3iydE1 LEU 38 HA 0.00 -0.07 0.48 -0.75 4.35 4.01 3iydE1 LEU 38 HB2 0.00 -0.09 0.04 -0.04 1.64 1.56 3iydE1 LEU 38 HB3 -0.00 0.17 0.17 -0.04 1.64 1.93 3iydE1 LEU 38 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 3iydE1 LEU 38 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.65 3iydE1 LEU 38 HD23 0.00 -0.04 -0.00 -0.04 0.89 0.81 3iydE1 VAL 39 H 0.00 0.11 0.28 -0.55 8.24 8.08 3iydE1 VAL 39 HA 0.00 0.17 0.60 -0.75 4.13 4.15 3iydE1 VAL 39 HB 0.00 -0.09 0.06 -0.04 2.12 2.05 3iydE1 VAL 39 HG13 0.00 0.05 0.00 -0.04 0.97 0.99 3iydE1 VAL 39 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 3iydE1 PRO 40 HA 0.00 -0.04 0.45 -0.51 4.44 4.34 3iydE1 PRO 40 HB2 -0.00 0.15 -0.04 -0.04 2.28 2.36 3iydE1 PRO 40 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 3iydE1 PRO 40 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 3iydE1 PRO 40 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 3iydE1 PRO 40 HD2 0.00 0.07 0.00 -0.04 3.68 3.71 3iydE1 PRO 40 HD3 0.00 0.00 0.22 -0.04 3.65 3.83 3iydE1 GLU 41 H -0.00 -0.01 0.17 -0.55 8.60 8.21 3iydE1 GLU 41 HA -0.00 0.18 0.39 -0.75 4.29 4.10 3iydE1 GLU 41 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.10 3iydE1 GLU 41 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.04 3iydE1 GLU 41 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 3iydE1 GLU 41 HG3 -0.00 0.09 0.08 -0.04 2.34 2.46 3iydE1 GLU 42 H -0.00 0.12 0.11 -0.55 8.60 8.29 3iydE1 GLU 42 HA -0.00 0.24 0.41 -0.75 4.29 4.19 3iydE1 GLU 42 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.04 3iydE1 GLU 42 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 3iydE1 GLU 42 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 3iydE1 GLU 42 HG3 -0.00 0.11 -0.04 -0.04 2.34 2.38 3iydE1 ASN 43 H -0.00 -0.06 -0.60 -0.55 8.53 7.32 3iydE1 ASN 43 HA -0.00 0.10 0.41 -0.75 4.76 4.52 3iydE1 ASN 43 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 3iydE1 ASN 43 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.73 3iydE1 ASN 43 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 3iydE1 ASN 43 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 3iydE1 ASP 44 H -0.00 0.11 -0.20 -0.55 8.40 7.76 3iydE1 ASP 44 HA -0.00 0.07 0.50 -0.75 4.63 4.44 3iydE1 ASP 44 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 3iydE1 ASP 44 HB3 -0.00 0.13 0.05 -0.04 2.70 2.84 3iydE1 LYS 45 H -0.00 0.53 0.13 -0.55 8.42 8.52 3iydE1 LYS 45 HA -0.00 0.06 0.65 -0.75 4.32 4.27 3iydE1 LYS 45 HB2 -0.00 -0.00 -0.41 -0.04 1.87 1.42 3iydE1 LYS 45 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.75 3iydE1 LYS 45 HG2 -0.00 0.09 -0.06 -0.04 1.46 1.45 3iydE1 LYS 45 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 3iydE1 LYS 45 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 3iydE1 LYS 45 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.57 3iydE1 LYS 45 HE2 -0.00 0.05 -0.14 -0.04 2.99 2.86 3iydE1 LYS 45 HE3 -0.00 -0.08 0.10 -0.04 2.99 2.97 3iydE1 THR 46 H -0.00 0.32 0.11 -0.55 8.28 8.16 3iydE1 THR 46 HA -0.00 0.03 0.35 -0.75 4.39 4.01 3iydE1 THR 46 HB -0.00 0.04 0.06 -0.04 4.32 4.38 3iydE1 THR 46 HG23 -0.00 -0.01 -0.33 -0.04 1.22 0.84 3iydE1 THR 47 H -0.00 0.14 0.13 -0.55 8.28 8.00 3iydE1 THR 47 HA -0.00 0.22 0.89 -0.75 4.39 4.74 3iydE1 THR 47 HB -0.00 -0.02 -0.05 -0.04 4.32 4.20 3iydE1 THR 47 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.06 3iydE1 VAL 48 H -0.00 0.23 0.10 -0.55 8.24 8.02 3iydE1 VAL 48 HA -0.00 0.17 1.00 -0.75 4.13 4.54 3iydE1 VAL 48 HB -0.00 -0.17 0.12 -0.04 2.12 2.03 3iydE1 VAL 48 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 3iydE1 VAL 48 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 3iydE1 ILE 49 H -0.00 0.17 0.10 -0.55 8.25 7.96 3iydE1 ILE 49 HA -0.00 0.15 0.64 -0.75 4.18 4.21 3iydE1 ILE 49 HB -0.00 0.03 0.06 -0.04 1.89 1.93 3iydE1 ILE 49 HG12 -0.00 -0.03 -0.28 -0.04 1.49 1.14 3iydE1 ILE 49 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 3iydE1 ILE 49 HG23 -0.00 0.00 0.15 -0.04 0.93 1.04 3iydE1 ILE 49 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 3iydE1 ALA 50 H -0.00 0.38 0.24 -0.55 8.40 8.47 3iydE1 ALA 50 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 3iydE1 ALA 50 HB3 -0.00 0.05 -0.11 -0.04 1.41 1.32 3iydE1 LEU 51 H -0.00 0.16 0.12 -0.55 8.37 8.10 3iydE1 LEU 51 HA -0.00 0.03 0.32 -0.75 4.35 3.94 3iydE1 LEU 51 HB2 -0.00 0.18 -0.21 -0.04 1.64 1.56 3iydE1 LEU 51 HB3 -0.00 0.04 0.19 -0.04 1.64 1.82 3iydE1 LEU 51 HG -0.00 0.00 0.03 -0.04 1.64 1.63 3iydE1 LEU 51 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3iydE1 LEU 51 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3iydE1 ARG 52 H -0.00 -0.03 -0.27 -0.55 8.46 7.61 3iydE1 ARG 52 HA -0.00 -0.03 0.26 -0.75 4.34 3.81 3iydE1 ARG 52 HB2 -0.00 0.18 -0.12 -0.04 1.90 1.92 3iydE1 ARG 52 HB3 -0.00 0.01 0.21 -0.04 1.80 1.98 3iydE1 ARG 52 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.63 3iydE1 ARG 52 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 3iydE1 ARG 52 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 3iydE1 ARG 52 HD3 -0.00 -0.16 -0.09 -0.04 3.22 2.93 3iydE1 GLU 53 H -0.00 0.16 -0.10 -0.55 8.60 8.12 3iydE1 GLU 53 HA -0.00 0.06 0.45 -0.75 4.29 4.05 3iydE1 GLU 53 HB2 -0.00 -0.10 0.15 -0.04 2.09 2.10 3iydE1 GLU 53 HB3 -0.00 0.15 -0.00 -0.04 1.99 2.09 3iydE1 GLU 53 HG2 -0.00 0.08 -0.30 -0.04 2.34 2.07 3iydE1 GLU 53 HG3 -0.00 -0.03 -0.22 -0.04 2.34 2.05 3iydE1 ILE 54 H -0.00 0.23 0.18 -0.55 8.25 8.11 3iydE1 ILE 54 HA -0.00 0.33 1.10 -0.75 4.18 4.85 3iydE1 ILE 54 HB -0.00 -0.02 -0.08 -0.04 1.89 1.74 3iydE1 ILE 54 HG12 -0.00 0.16 -0.27 -0.04 1.49 1.33 3iydE1 ILE 54 HG13 -0.00 -0.47 0.15 -0.04 1.21 0.85 3iydE1 ILE 54 HG23 -0.00 0.00 0.05 -0.04 0.93 0.94 3iydE1 ILE 54 HD13 -0.00 0.11 0.04 -0.04 0.88 0.99 3iydE1 GLU 55 H -0.00 0.10 0.13 -0.55 8.60 8.28 3iydE1 GLU 55 HA -0.00 0.27 0.81 -0.75 4.29 4.61 3iydE1 GLU 55 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.02 3iydE1 GLU 55 HB3 -0.00 -0.25 0.20 -0.04 1.99 1.90 3iydE1 GLU 55 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 3iydE1 GLU 55 HG3 -0.00 0.11 -0.00 -0.04 2.34 2.41 3iydE1 GLU 56 H -0.00 0.10 0.12 -0.55 8.60 8.27 3iydE1 GLU 56 HA -0.00 0.04 0.33 -0.75 4.29 3.90 3iydE1 GLU 56 HB2 -0.00 -0.03 -0.26 -0.04 2.09 1.75 3iydE1 GLU 56 HB3 -0.00 -0.02 0.18 -0.04 1.99 2.10 3iydE1 GLU 56 HG2 -0.00 0.05 0.05 -0.04 2.34 2.40 3iydE1 GLU 56 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3iydE1 GLY 57 H -0.00 -0.05 0.14 -0.55 8.43 7.98 3iydE1 GLY 57 HA2 -0.00 0.14 0.40 -0.51 4.01 4.04 3iydE1 GLY 57 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 3iydE1 LEU 58 H -0.00 0.02 0.15 -0.55 8.37 7.99 3iydE1 LEU 58 HA -0.00 0.01 0.35 -0.75 4.35 3.95 3iydE1 LEU 58 HB2 -0.00 0.14 -0.15 -0.04 1.64 1.59 3iydE1 LEU 58 HB3 -0.00 -0.24 0.30 -0.04 1.64 1.65 3iydE1 LEU 58 HG -0.00 0.04 0.01 -0.04 1.64 1.65 3iydE1 LEU 58 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 3iydE1 LEU 58 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3iydE1 ILE 59 H -0.00 0.17 0.18 -0.55 8.25 8.05 3iydE1 ILE 59 HA -0.00 0.19 0.45 -0.75 4.18 4.06 3iydE1 ILE 59 HB -0.00 0.22 -0.14 -0.04 1.89 1.93 3iydE1 ILE 59 HG12 -0.00 -0.48 0.27 -0.04 1.49 1.24 3iydE1 ILE 59 HG13 -0.00 0.16 0.14 -0.04 1.21 1.47 3iydE1 ILE 59 HG23 -0.00 0.02 0.03 -0.04 0.93 0.94 3iydE1 ILE 59 HD13 -0.00 0.04 0.07 -0.04 0.88 0.95 3iydE1 ASN 60 H -0.00 0.15 0.19 -0.55 8.53 8.32 3iydE1 ASN 60 HA -0.01 -0.01 0.40 -0.75 4.76 4.40 3iydE1 ASN 60 HB2 -0.01 0.26 0.09 -0.04 2.88 3.19 3iydE1 ASN 60 HB3 -0.01 0.11 0.29 -0.04 2.79 3.13 3iydE1 ASN 60 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 3iydE1 ASN 60 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.74 3iydE1 ASN 61 H -0.00 0.01 -0.53 -0.55 8.53 7.46 3iydE1 ASN 61 HA -0.00 0.24 0.82 -0.75 4.76 5.07 3iydE1 ASN 61 HB2 -0.00 0.09 -0.25 -0.04 2.88 2.68 3iydE1 ASN 61 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 3iydE1 ASN 61 HD21 -0.00 -0.04 -0.19 -0.04 7.03 6.75 3iydE1 ASN 61 HD22 -0.00 0.00 -0.34 -0.04 7.74 7.36 3iydE1 GLN 62 H -0.00 -0.11 -0.04 -0.55 8.47 7.78 3iydE1 GLN 62 HA -0.00 0.27 0.78 -0.75 4.36 4.65 3iydE1 GLN 62 HB2 -0.00 0.08 0.00 -0.04 2.15 2.19 3iydE1 GLN 62 HB3 -0.00 -0.08 0.04 -0.04 2.02 1.95 3iydE1 GLN 62 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 3iydE1 GLN 62 HG3 0.00 -0.05 -0.11 -0.04 2.39 2.19 3iydE1 GLN 62 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 3iydE1 GLN 62 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 3iydE1 ILE 63 H -0.00 -0.05 -0.13 -0.55 8.25 7.52 3iydE1 ILE 63 HA 0.00 0.01 0.33 -0.75 4.18 3.77 3iydE1 ILE 63 HB 0.00 -0.03 0.01 -0.04 1.89 1.83 3iydE1 ILE 63 HG12 0.00 -0.02 -0.14 -0.04 1.49 1.29 3iydE1 ILE 63 HG13 0.00 -0.03 -0.06 -0.04 1.21 1.08 3iydE1 ILE 63 HG23 -0.00 -0.00 -0.00 -0.04 0.93 0.88 3iydE1 ILE 63 HD13 0.00 0.02 -0.26 -0.04 0.88 0.60 3iydE1 LEU 64 H 0.00 0.05 0.16 -0.55 8.37 8.03 3iydE1 LEU 64 HA 0.00 0.14 0.66 -0.75 4.35 4.39 3iydE1 LEU 64 HB2 0.00 -0.01 0.06 -0.04 1.64 1.65 3iydE1 LEU 64 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 3iydE1 LEU 64 HG 0.00 0.01 -0.84 -0.04 1.64 0.77 3iydE1 LEU 64 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3iydE1 LEU 64 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 3iydE1 ASP 65 H 0.00 0.19 0.13 -0.55 8.40 8.18 3iydE1 ASP 65 HA 0.00 0.20 0.92 -0.75 4.63 5.00 3iydE1 ASP 65 HB2 0.00 -0.01 0.22 -0.04 2.71 2.89 3iydE1 ASP 65 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 3iydE1 VAL 66 H 0.00 0.23 0.01 -0.55 8.24 7.93 3iydE1 VAL 66 HA 0.00 0.16 0.73 -0.75 4.13 4.27 3iydE1 VAL 66 HB 0.01 0.03 0.05 -0.04 2.12 2.16 3iydE1 VAL 66 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 3iydE1 VAL 66 HG23 0.01 0.01 -0.11 -0.04 0.95 0.81 3iydE1 ARG 67 H 0.01 0.27 0.17 -0.55 8.46 8.36 3iydE1 ARG 67 HA 0.00 0.12 0.59 -0.75 4.34 4.30 3iydE1 ARG 67 HB2 0.00 0.09 -0.31 -0.04 1.90 1.64 3iydE1 ARG 67 HB3 0.00 0.02 -0.17 -0.04 1.80 1.61 3iydE1 ARG 67 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 3iydE1 ARG 67 HG3 0.00 -0.08 -0.05 -0.04 1.67 1.50 3iydE1 ARG 67 HD2 0.00 -0.03 0.17 -0.04 3.22 3.33 3iydE1 ARG 67 HD3 0.00 0.09 0.07 -0.04 3.22 3.34 3iydE1 GLU 68 H 0.00 0.11 0.07 -0.55 8.60 8.24 3iydE1 GLU 68 HA 0.01 0.14 0.62 -0.75 4.29 4.30 3iydE1 GLU 68 HB2 0.00 -0.09 0.24 -0.04 2.09 2.21 3iydE1 GLU 68 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 3iydE1 GLU 68 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3iydE1 GLU 68 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 3iydE1 ARG 69 H 0.00 0.09 0.13 -0.55 8.46 8.12 3iydE1 ARG 69 HA 0.00 0.12 0.60 -0.75 4.34 4.31 3iydE1 ARG 69 HB2 0.00 0.07 -0.01 -0.04 1.90 1.92 3iydE1 ARG 69 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 3iydE1 ARG 69 HG2 0.00 -0.09 0.15 -0.04 1.67 1.70 3iydE1 ARG 69 HG3 0.00 0.04 0.07 -0.04 1.67 1.75 3iydE1 ARG 69 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3iydE1 ARG 69 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 3iydE1 GLN 70 H 0.00 0.17 0.03 -0.55 8.47 8.13 3iydE1 GLN 70 HA 0.00 0.16 0.68 -0.75 4.36 4.45 3iydE1 GLN 70 HB2 0.00 -0.08 0.18 -0.04 2.15 2.21 3iydE1 GLN 70 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 3iydE1 GLN 70 HG2 0.00 -0.00 -0.12 -0.04 2.40 2.24 3iydE1 GLN 70 HG3 0.00 0.16 -0.35 -0.04 2.39 2.17 3iydE1 GLN 70 HE21 0.01 0.18 0.02 -0.04 6.97 7.13 3iydE1 GLN 70 HE22 0.00 -0.09 0.04 -0.04 7.69 7.60 3iydE1 GLU 71 H 0.00 0.16 0.14 -0.55 8.60 8.35 3iydE1 GLU 71 HA 0.00 0.17 0.77 -0.75 4.29 4.48 3iydE1 GLU 71 HB2 0.00 0.07 0.00 -0.04 2.09 2.12 3iydE1 GLU 71 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 3iydE1 GLU 71 HG2 0.00 -0.13 0.10 -0.04 2.34 2.28 3iydE1 GLU 71 HG3 0.00 0.07 -0.06 -0.04 2.34 2.31 3iydE1 GLN 72 H 0.00 0.07 0.12 -0.55 8.47 8.12 3iydE1 GLN 72 HA 0.00 0.17 0.41 -0.75 4.36 4.18 3iydE1 GLN 72 HB2 0.00 0.02 0.21 -0.04 2.15 2.34 3iydE1 GLN 72 HB3 0.00 0.14 0.16 -0.04 2.02 2.28 3iydE1 GLN 72 HG2 0.00 -0.30 0.24 -0.04 2.40 2.30 3iydE1 GLN 72 HG3 0.00 0.09 0.17 -0.04 2.39 2.61 3iydE1 GLN 72 HE21 0.00 0.13 0.06 -0.04 6.97 7.12 3iydE1 GLN 72 HE22 0.00 -0.15 0.08 -0.04 7.69 7.59 3iydE1 GLN 73 H 0.00 -0.36 0.27 -0.55 8.47 7.83 3iydE1 GLN 73 HA 0.00 0.15 0.45 -0.75 4.36 4.21 3iydE1 GLN 73 HB2 0.00 0.24 -0.18 -0.04 2.15 2.17 3iydE1 GLN 73 HB3 0.00 -0.02 -0.09 -0.04 2.02 1.87 3iydE1 GLN 73 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 3iydE1 GLN 73 HG3 0.01 0.03 0.13 -0.04 2.39 2.52 3iydE1 GLN 73 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3iydE1 GLN 73 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 3iydE1 GLU 74 H 0.00 -0.17 0.26 -0.55 8.60 8.15 3iydE1 GLU 74 HA 0.00 0.29 0.75 -0.75 4.29 4.58 3iydE1 GLU 74 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 3iydE1 GLU 74 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 3iydE1 GLU 74 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.24 3iydE1 GLU 74 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 3iydE1 GLN 75 H 0.00 -0.05 0.06 -0.55 8.47 7.93 3iydE1 GLN 75 HA 0.00 0.17 0.59 -0.75 4.36 4.38 3iydE1 GLN 75 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 3iydE1 GLN 75 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 3iydE1 GLN 75 HG2 0.00 -0.06 0.13 -0.04 2.40 2.43 3iydE1 GLN 75 HG3 0.00 0.09 0.03 -0.04 2.39 2.46 3iydE1 GLN 75 HE21 0.00 0.10 -0.06 -0.04 6.97 6.98 3iydE1 GLN 75 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 3iydE1 GLU 76 H 0.00 0.05 -0.45 -0.55 8.60 7.66 3iydE1 GLU 76 HA 0.00 0.09 0.27 -0.75 4.29 3.89 3iydE1 GLU 76 HB2 0.00 0.10 -0.00 -0.04 2.09 2.16 3iydE1 GLU 76 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 3iydE1 GLU 76 HG2 0.00 0.15 -0.13 -0.04 2.34 2.32 3iydE1 GLU 76 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 3iydE1 ALA 77 H 0.00 0.17 -0.49 -0.55 8.40 7.53 3iydE1 ALA 77 HA 0.00 0.19 0.86 -0.75 4.34 4.64 3iydE1 ALA 77 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 3iydE1 ALA 78 H 0.00 0.33 -0.23 -0.55 8.40 7.95 3iydE1 ALA 78 HA 0.00 0.26 0.89 -0.75 4.34 4.73 3iydE1 ALA 78 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 3iydE1 GLU 79 H 0.00 0.30 0.18 -0.55 8.60 8.53 3iydE1 GLU 79 HA 0.00 0.20 0.74 -0.75 4.29 4.47 3iydE1 GLU 79 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3iydE1 GLU 79 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 3iydE1 GLU 79 HG2 0.00 -0.10 0.01 -0.04 2.34 2.21 3iydE1 GLU 79 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 3iydE1 LEU 80 H 0.00 0.04 -0.24 -0.55 8.37 7.62 3iydE1 LEU 80 HA 0.00 0.11 0.51 -0.75 4.35 4.22 3iydE1 LEU 80 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 3iydE1 LEU 80 HB3 0.00 -0.10 0.10 -0.04 1.64 1.61 3iydE1 LEU 80 HG 0.00 0.03 0.03 -0.04 1.64 1.67 3iydE1 LEU 80 HD13 0.00 0.02 -0.34 -0.04 0.93 0.56 3iydE1 LEU 80 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 3iydE1 GLN 81 H 0.00 0.08 -0.29 -0.55 8.47 7.72 3iydE1 GLN 81 HA 0.00 0.39 0.54 -0.75 4.36 4.54 3iydE1 GLN 81 HB2 0.00 0.01 -0.01 -0.04 2.15 2.11 3iydE1 GLN 81 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 3iydE1 GLN 81 HG2 0.00 0.12 0.01 -0.04 2.40 2.49 3iydE1 GLN 81 HG3 0.00 -0.14 0.00 -0.04 2.39 2.21 3iydE1 GLN 81 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 3iydE1 GLN 81 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 3iydE1 ALA 82 H 0.00 -0.09 -1.11 -0.55 8.40 6.66 3iydE1 ALA 82 HA 0.00 0.14 0.60 -0.75 4.34 4.33 3iydE1 ALA 82 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3iydE1 VAL 83 H 0.00 0.38 -0.01 -0.55 8.24 8.07 3iydE1 VAL 83 HA 0.00 0.02 0.46 -0.75 4.13 3.85 3iydE1 VAL 83 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 3iydE1 VAL 83 HG13 0.00 0.06 0.14 -0.04 0.97 1.13 3iydE1 VAL 83 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.85 3iydE1 THR 84 H 0.00 0.38 -0.20 -0.55 8.28 7.91 3iydE1 THR 84 HA 0.00 0.08 0.88 -0.75 4.39 4.60 3iydE1 THR 84 HB 0.00 0.11 0.09 -0.04 4.32 4.48 3iydE1 THR 84 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.05 3iydE1 ALA 85 H 0.00 0.03 0.07 -0.55 8.40 7.95 3iydE1 ALA 85 HA 0.00 0.28 0.67 -0.75 4.34 4.53 3iydE1 ALA 85 HB3 0.00 -0.02 0.05 -0.04 1.41 1.39 3iydE1 ILE 86 H 0.00 -0.09 0.01 -0.55 8.25 7.61 3iydE1 ILE 86 HA 0.00 -0.08 0.34 -0.75 4.18 3.69 3iydE1 ILE 86 HB 0.00 -0.05 0.05 -0.04 1.89 1.85 3iydE1 ILE 86 HG12 0.00 0.48 0.20 -0.04 1.49 2.13 3iydE1 ILE 86 HG13 0.00 -0.09 -0.28 -0.04 1.21 0.80 3iydE1 ILE 86 HG23 0.00 0.04 -0.41 -0.04 0.93 0.52 3iydE1 ILE 86 HD13 0.00 0.05 0.01 -0.04 0.88 0.90 3iydE1 ALA 87 H 0.00 0.20 0.14 -0.55 8.40 8.19 3iydE1 ALA 87 HA 0.00 0.13 0.37 -0.75 4.34 4.09 3iydE1 ALA 87 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 3iydE1 GLU 88 H 0.00 0.24 0.08 -0.55 8.60 8.37 3iydE1 GLU 88 HA 0.00 0.09 0.72 -0.75 4.29 4.35 3iydE1 GLU 88 HB2 0.00 0.08 -0.20 -0.04 2.09 1.93 3iydE1 GLU 88 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 3iydE1 GLU 88 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 3iydE1 GLU 88 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3iydE1 GLY 89 H 0.00 0.20 0.15 -0.55 8.43 8.23 3iydE1 GLY 89 HA2 0.00 0.19 0.94 -0.51 4.01 4.64 3iydE1 GLY 89 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 3iydE1 ARG 90 H 0.00 0.22 0.20 -0.55 8.46 8.33 3iydE1 ARG 90 HA -0.00 0.17 0.86 -0.75 4.34 4.62 3iydE1 ARG 90 HB2 0.00 0.01 0.01 -0.04 1.90 1.88 3iydE1 ARG 90 HB3 -0.00 0.03 0.06 -0.04 1.80 1.86 3iydE1 ARG 90 HG2 -0.00 0.05 -0.08 -0.04 1.67 1.61 3iydE1 ARG 90 HG3 0.00 -0.06 -0.43 -0.04 1.67 1.13 3iydE1 ARG 90 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 3iydE1 ARG 90 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.12 3iydE1 ARG 91 H -0.00 0.13 0.05 -0.55 8.46 8.09 3iydE1 ARG 91 HA -0.00 0.18 0.41 -0.75 4.34 4.18 3iydE1 ARG 91 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 3iydE1 ARG 91 HB3 -0.00 0.01 0.10 -0.04 1.80 1.87 3iydE1 ARG 91 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 3iydE1 ARG 91 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3iydE1 ARG 91 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 3iydE1 ARG 91 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20