============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -72.814 24.153 5.311 -99.200 -91.000 PHE 8 1.000 -73.467 29.872 6.355 -99.200 -91.000 PHE 12 1.000 -69.737 39.313 4.650 -99.200 -91.000 PHE 20 1.000 -72.546 30.783 1.839 -99.200 -91.000 TYR 27 0.840 -80.628 37.535 2.951 -99.200 -91.000 TYR 42 0.840 -67.830 43.713 4.751 -99.200 -91.000 PHE 46 1.000 -69.286 42.804 -7.609 -99.200 -91.000 TYR 49 0.840 -61.786 45.405 -3.290 -99.200 -91.000 TYR 58 0.840 -58.824 36.471 -2.882 -99.200 -91.000 TYR 63 0.840 -63.886 40.057 4.627 -99.200 -91.000 HIS 65 0.900 -67.296 37.580 -6.171 -99.200 -91.000 TYR 73 0.840 -81.786 34.557 -1.176 -99.200 -91.000 TYR 82 0.840 -69.298 33.729 -1.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gzfB1 GLY 0 HA2 -0.02 0.00 0.17 -0.51 4.01 3.65 3gzfB1 GLY 0 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.59 3gzfB1 LEU 1 H 0.06 0.25 0.07 -0.55 8.37 8.21 3gzfB1 LEU 1 HA -0.40 0.07 0.39 -0.75 4.35 3.66 3gzfB1 LEU 1 HB2 0.02 0.11 0.06 -0.04 1.64 1.78 3gzfB1 LEU 1 HB3 -0.70 -0.12 0.11 -0.04 1.64 0.89 3gzfB1 LEU 1 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 3gzfB1 LEU 1 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 3gzfB1 LEU 1 HD23 -0.24 -0.01 -0.21 -0.04 0.89 0.39 3gzfB1 PHE 2 H 0.12 0.26 -0.27 -0.55 8.34 7.90 3gzfB1 PHE 2 HA -0.17 0.19 0.89 -0.75 4.62 4.78 3gzfB1 PHE 2 HB2 -0.03 -0.02 -0.13 -0.04 3.15 2.93 3gzfB1 PHE 2 HB3 -0.02 0.11 -0.54 -0.04 3.06 2.56 3gzfB1 PHE 2 HD2 0.01 -0.06 -0.61 -0.04 7.28 6.58 3gzfB1 PHE 2 HE2 0.16 0.02 -0.05 -0.04 7.38 7.46 3gzfB1 PHE 2 HZ 0.28 -0.09 0.02 -0.04 7.32 7.49 3gzfB1 GLU 3 H -0.02 0.23 0.00 -0.55 8.60 8.26 3gzfB1 GLU 3 HA 0.02 0.13 0.77 -0.75 4.29 4.45 3gzfB1 GLU 3 HB2 0.01 -0.05 0.07 -0.04 2.09 2.09 3gzfB1 GLU 3 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 3gzfB1 GLU 3 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 3gzfB1 GLU 3 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.28 3gzfB1 GLY 4 H 0.04 0.19 -0.04 -0.55 8.43 8.08 3gzfB1 GLY 4 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 3gzfB1 GLY 4 HA3 0.03 -0.02 0.34 -0.51 4.01 3.84 3gzfB1 ASP 5 H 0.06 0.11 0.29 -0.55 8.40 8.31 3gzfB1 ASP 5 HA -0.01 0.20 0.65 -0.75 4.63 4.72 3gzfB1 ASP 5 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 3gzfB1 ASP 5 HB3 0.04 -0.00 0.07 -0.04 2.70 2.76 3gzfB1 LYS 6 H 0.15 0.34 0.12 -0.55 8.42 8.47 3gzfB1 LYS 6 HA 0.27 0.16 1.03 -0.75 4.32 5.03 3gzfB1 LYS 6 HB2 0.12 -0.03 0.09 -0.04 1.87 2.01 3gzfB1 LYS 6 HB3 0.09 -0.07 0.03 -0.04 1.79 1.80 3gzfB1 LYS 6 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 3gzfB1 LYS 6 HG3 0.06 0.23 -0.32 -0.04 1.46 1.39 3gzfB1 LYS 6 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 3gzfB1 LYS 6 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 3gzfB1 LYS 6 HE2 0.05 -0.06 0.01 -0.04 2.99 2.96 3gzfB1 LYS 6 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 3gzfB1 PHE 7 H 0.28 0.04 0.14 -0.55 8.34 8.25 3gzfB1 PHE 7 HA -1.01 0.18 0.52 -0.75 4.62 3.56 3gzfB1 PHE 7 HB2 -0.24 -0.00 0.12 -0.04 3.15 2.98 3gzfB1 PHE 7 HB3 -0.14 -0.07 0.09 -0.04 3.06 2.91 3gzfB1 PHE 7 HD2 -0.48 0.02 -0.25 -0.04 7.28 6.53 3gzfB1 PHE 7 HE2 -0.92 0.13 -0.14 -0.04 7.38 6.41 3gzfB1 PHE 7 HZ -0.66 0.04 -0.16 -0.04 7.32 6.50 3gzfB1 VAL 8 H -1.53 0.47 0.43 -0.55 8.24 7.06 3gzfB1 VAL 8 HA -0.23 0.17 0.86 -0.75 4.13 4.17 3gzfB1 VAL 8 HB -0.32 -0.03 -0.19 -0.04 2.12 1.54 3gzfB1 VAL 8 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 3gzfB1 VAL 8 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.60 3gzfB1 GLY 9 H -2.21 0.00 0.20 -0.55 8.43 5.88 3gzfB1 GLY 9 HA2 -0.41 0.03 0.29 -0.51 4.01 3.41 3gzfB1 GLY 9 HA3 -0.68 -0.01 0.33 -0.51 4.01 3.15 3gzfB1 SER 10 H -0.15 0.03 0.16 -0.55 8.46 7.95 3gzfB1 SER 10 HA -0.03 0.28 0.70 -0.75 4.49 4.69 3gzfB1 SER 10 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.07 3gzfB1 SER 10 HB3 -0.05 0.16 0.16 -0.04 3.93 4.16 3gzfB1 PHE 11 H 0.10 0.25 0.11 -0.55 8.34 8.25 3gzfB1 PHE 11 HA -0.12 0.13 0.28 -0.75 4.62 4.16 3gzfB1 PHE 11 HB2 -0.10 0.06 0.03 -0.04 3.15 3.10 3gzfB1 PHE 11 HB3 -0.16 -0.01 0.08 -0.04 3.06 2.93 3gzfB1 PHE 11 HD2 -0.37 -0.02 -0.22 -0.04 7.28 6.62 3gzfB1 PHE 11 HE2 -0.57 0.00 -0.11 -0.04 7.38 6.66 3gzfB1 PHE 11 HZ -0.22 0.22 0.02 -0.04 7.32 7.31 3gzfB1 GLU 12 H -0.00 0.03 -0.22 -0.55 8.60 7.86 3gzfB1 GLU 12 HA -0.24 0.15 0.23 -0.75 4.29 3.67 3gzfB1 GLU 12 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 3gzfB1 GLU 12 HB3 0.09 0.07 -0.07 -0.04 1.99 2.04 3gzfB1 GLU 12 HG2 0.04 0.04 -0.00 -0.04 2.34 2.37 3gzfB1 GLU 12 HG3 -0.44 0.05 -0.03 -0.04 2.34 1.87 3gzfB1 SER 13 H -0.05 0.01 -0.13 -0.55 8.46 7.74 3gzfB1 SER 13 HA 0.00 0.11 0.36 -0.75 4.49 4.20 3gzfB1 SER 13 HB2 -0.12 -0.04 0.05 -0.04 3.95 3.80 3gzfB1 SER 13 HB3 -0.06 0.08 -0.02 -0.04 3.93 3.89 3gzfB1 ALA 14 H -0.14 0.36 -0.31 -0.55 8.40 7.76 3gzfB1 ALA 14 HA -0.08 -0.04 0.14 -0.75 4.34 3.60 3gzfB1 ALA 14 HB3 -0.27 0.01 -0.08 -0.04 1.41 1.03 3gzfB1 ALA 15 H -0.28 0.44 -0.45 -0.55 8.40 7.57 3gzfB1 ALA 15 HA -0.31 -0.04 0.19 -0.75 4.34 3.43 3gzfB1 ALA 15 HB3 -0.20 0.01 -0.06 -0.04 1.41 1.12 3gzfB1 MET 16 H 0.06 0.51 -0.45 -0.55 8.47 8.04 3gzfB1 MET 16 HA 0.12 0.08 0.69 -0.75 4.52 4.65 3gzfB1 MET 16 HB2 0.07 0.01 -0.01 -0.04 2.15 2.19 3gzfB1 MET 16 HB3 0.09 -0.08 0.12 -0.04 2.03 2.12 3gzfB1 MET 16 HG2 0.10 0.10 0.02 -0.04 2.63 2.80 3gzfB1 MET 16 HG3 0.08 -0.11 0.01 -0.04 2.56 2.50 3gzfB1 MET 16 HE3 0.04 -0.04 -0.03 -0.04 2.10 2.04 3gzfB1 GLY 17 H 0.21 0.58 -0.19 -0.55 8.43 8.48 3gzfB1 GLY 17 HA2 0.13 0.11 0.66 -0.51 4.01 4.40 3gzfB1 GLY 17 HA3 0.17 -0.11 0.23 -0.51 4.01 3.79 3gzfB1 THR 18 H 0.22 0.10 0.15 -0.55 8.28 8.20 3gzfB1 THR 18 HA 0.22 0.49 1.09 -0.75 4.39 5.44 3gzfB1 THR 18 HB 0.13 -0.09 0.16 -0.04 4.32 4.48 3gzfB1 THR 18 HG23 0.09 -0.00 -0.12 -0.04 1.22 1.15 3gzfB1 PHE 19 H 0.15 0.64 0.29 -0.55 8.34 8.87 3gzfB1 PHE 19 HA 0.25 0.05 0.45 -0.75 4.62 4.63 3gzfB1 PHE 19 HB2 0.37 -0.06 0.09 -0.04 3.15 3.51 3gzfB1 PHE 19 HB3 0.30 0.09 -0.27 -0.04 3.06 3.14 3gzfB1 PHE 19 HD2 0.02 0.07 -0.31 -0.04 7.28 7.02 3gzfB1 PHE 19 HE2 -0.42 0.01 -0.24 -0.04 7.38 6.69 3gzfB1 PHE 19 HZ -0.37 -0.00 -0.19 -0.04 7.32 6.72 3gzfB1 VAL 20 H 0.26 0.14 0.13 -0.55 8.24 8.22 3gzfB1 VAL 20 HA -0.17 0.13 0.76 -0.75 4.13 4.10 3gzfB1 VAL 20 HB 0.08 -0.06 0.06 -0.04 2.12 2.16 3gzfB1 VAL 20 HG13 -0.04 -0.01 -0.39 -0.04 0.97 0.50 3gzfB1 VAL 20 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 3gzfB1 ILE 21 H -0.28 0.88 0.39 -0.55 8.25 8.69 3gzfB1 ILE 21 HA -0.16 -0.01 0.75 -0.75 4.18 4.00 3gzfB1 ILE 21 HB -0.22 0.10 0.23 -0.04 1.89 1.95 3gzfB1 ILE 21 HG12 -0.22 -0.05 -0.10 -0.04 1.49 1.08 3gzfB1 ILE 21 HG13 -0.58 0.04 -0.02 -0.04 1.21 0.61 3gzfB1 ILE 21 HG23 -0.37 -0.01 -0.15 -0.04 0.93 0.36 3gzfB1 ILE 21 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.60 3gzfB1 ASP 22 H -0.19 0.08 0.22 -0.55 8.40 7.97 3gzfB1 ASP 22 HA -0.32 0.28 0.64 -0.75 4.63 4.47 3gzfB1 ASP 22 HB2 -0.02 -0.04 0.20 -0.04 2.71 2.82 3gzfB1 ASP 22 HB3 -0.05 0.12 -0.07 -0.04 2.70 2.66 3gzfB1 MET 23 H 0.03 0.24 0.15 -0.55 8.47 8.34 3gzfB1 MET 23 HA 0.16 0.15 0.23 -0.75 4.52 4.31 3gzfB1 MET 23 HB2 0.13 0.06 0.10 -0.04 2.15 2.39 3gzfB1 MET 23 HB3 0.16 0.09 0.12 -0.04 2.03 2.35 3gzfB1 MET 23 HG2 0.06 -0.10 0.10 -0.04 2.63 2.65 3gzfB1 MET 23 HG3 0.07 0.02 -0.16 -0.04 2.56 2.44 3gzfB1 MET 23 HE3 0.04 0.00 0.00 -0.04 2.10 2.10 3gzfB1 ARG 24 H 0.02 0.03 -0.28 -0.55 8.46 7.67 3gzfB1 ARG 24 HA 0.05 0.21 0.51 -0.75 4.34 4.36 3gzfB1 ARG 24 HB2 0.06 -0.02 0.09 -0.04 1.90 1.99 3gzfB1 ARG 24 HB3 0.06 0.08 0.05 -0.04 1.80 1.94 3gzfB1 ARG 24 HG2 0.05 0.01 -0.10 -0.04 1.67 1.59 3gzfB1 ARG 24 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 3gzfB1 ARG 24 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 3gzfB1 ARG 24 HD3 0.05 0.03 0.01 -0.04 3.22 3.28 3gzfB1 SER 25 H -0.05 0.03 -0.04 -0.55 8.46 7.86 3gzfB1 SER 25 HA -0.26 0.16 0.51 -0.75 4.49 4.15 3gzfB1 SER 25 HB2 -0.89 0.05 0.02 -0.04 3.95 3.09 3gzfB1 SER 25 HB3 -0.27 0.01 0.13 -0.04 3.93 3.76 3gzfB1 TYR 26 H -0.02 0.50 -0.08 -0.55 8.29 8.14 3gzfB1 TYR 26 HA -0.10 0.03 0.36 -0.75 4.56 4.10 3gzfB1 TYR 26 HB2 -0.29 0.06 -0.01 -0.04 3.06 2.78 3gzfB1 TYR 26 HB3 -0.01 0.01 0.02 -0.04 2.98 2.96 3gzfB1 TYR 26 HD2 0.09 0.01 -0.16 -0.04 7.15 7.05 3gzfB1 TYR 26 HE2 0.09 0.06 -0.10 -0.04 6.85 6.86 3gzfB1 GLU 27 H 0.13 0.41 -0.34 -0.55 8.60 8.26 3gzfB1 GLU 27 HA 0.04 -0.01 0.38 -0.75 4.29 3.95 3gzfB1 GLU 27 HB2 0.11 0.05 0.17 -0.04 2.09 2.38 3gzfB1 GLU 27 HB3 0.05 0.10 0.19 -0.04 1.99 2.29 3gzfB1 GLU 27 HG2 0.02 0.02 -0.29 -0.04 2.34 2.06 3gzfB1 GLU 27 HG3 0.04 -0.05 0.01 -0.04 2.34 2.31 3gzfB1 THR 28 H -0.04 0.29 -0.48 -0.55 8.28 7.50 3gzfB1 THR 28 HA -0.00 0.02 0.25 -0.75 4.39 3.91 3gzfB1 THR 28 HB 0.01 0.03 0.05 -0.04 4.32 4.37 3gzfB1 THR 28 HG23 0.10 0.01 -0.08 -0.04 1.22 1.20 3gzfB1 LEU 29 H -0.15 0.56 -0.11 -0.55 8.37 8.12 3gzfB1 LEU 29 HA -0.01 0.07 0.28 -0.75 4.35 3.93 3gzfB1 LEU 29 HB2 -0.18 0.05 0.11 -0.04 1.64 1.58 3gzfB1 LEU 29 HB3 -0.01 -0.08 -0.11 -0.04 1.64 1.40 3gzfB1 LEU 29 HG -0.31 0.09 -0.07 -0.04 1.64 1.31 3gzfB1 LEU 29 HD13 -0.19 -0.02 -0.16 -0.04 0.93 0.52 3gzfB1 LEU 29 HD23 0.05 -0.00 -0.28 -0.04 0.89 0.61 3gzfB1 VAL 30 H -0.32 0.67 -0.01 -0.55 8.24 8.03 3gzfB1 VAL 30 HA -0.17 -0.12 0.31 -0.75 4.13 3.39 3gzfB1 VAL 30 HB -0.31 0.21 0.09 -0.04 2.12 2.07 3gzfB1 VAL 30 HG13 -0.08 -0.05 -0.13 -0.04 0.97 0.67 3gzfB1 VAL 30 HG23 -0.75 -0.01 0.01 -0.04 0.95 0.17 3gzfB1 ASN 31 H -0.08 0.44 -0.66 -0.55 8.53 7.68 3gzfB1 ASN 31 HA -0.04 0.02 0.65 -0.75 4.76 4.63 3gzfB1 ASN 31 HB2 -0.03 0.26 0.12 -0.04 2.88 3.19 3gzfB1 ASN 31 HB3 -0.02 -0.07 0.18 -0.04 2.79 2.84 3gzfB1 ASN 31 HD21 0.00 -0.10 0.01 -0.04 7.03 6.90 3gzfB1 ASN 31 HD22 -0.03 0.59 0.14 -0.04 7.74 8.40 3gzfB1 SER 32 H -0.05 0.68 -0.32 -0.55 8.46 8.22 3gzfB1 SER 32 HA -0.02 0.14 0.87 -0.75 4.49 4.72 3gzfB1 SER 32 HB2 -0.02 -0.10 0.20 -0.04 3.95 4.00 3gzfB1 SER 32 HB3 -0.01 0.09 -0.09 -0.04 3.93 3.88 3gzfB1 THR 33 H -0.05 0.14 0.06 -0.55 8.28 7.88 3gzfB1 THR 33 HA -0.06 0.17 1.03 -0.75 4.39 4.79 3gzfB1 THR 33 HB -0.09 -0.08 -0.06 -0.04 4.32 4.05 3gzfB1 THR 33 HG23 -0.25 -0.03 -0.04 -0.04 1.22 0.86 3gzfB1 SER 34 H -0.06 0.09 0.10 -0.55 8.46 8.03 3gzfB1 SER 34 HA -0.08 0.17 0.38 -0.75 4.49 4.21 3gzfB1 SER 34 HB2 -0.06 0.47 0.40 -0.04 3.95 4.73 3gzfB1 SER 34 HB3 -0.05 0.03 0.19 -0.04 3.93 4.06 3gzfB1 LEU 35 H -0.06 0.31 0.18 -0.55 8.37 8.26 3gzfB1 LEU 35 HA -0.04 0.05 0.15 -0.75 4.35 3.75 3gzfB1 LEU 35 HB2 -0.02 0.06 0.16 -0.04 1.64 1.79 3gzfB1 LEU 35 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 3gzfB1 LEU 35 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 3gzfB1 LEU 35 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 3gzfB1 LEU 35 HD23 0.04 0.02 0.00 -0.04 0.89 0.91 3gzfB1 ASP 36 H -0.06 0.05 -0.31 -0.55 8.40 7.53 3gzfB1 ASP 36 HA -0.05 0.11 0.58 -0.75 4.63 4.52 3gzfB1 ASP 36 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 3gzfB1 ASP 36 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 3gzfB1 ARG 37 H -0.12 0.34 0.17 -0.55 8.46 8.30 3gzfB1 ARG 37 HA -0.27 0.02 0.48 -0.75 4.34 3.81 3gzfB1 ARG 37 HB2 -0.20 0.19 0.10 -0.04 1.90 1.94 3gzfB1 ARG 37 HB3 -0.40 -0.07 0.01 -0.04 1.80 1.30 3gzfB1 ARG 37 HG2 -0.19 -0.08 0.10 -0.04 1.67 1.45 3gzfB1 ARG 37 HG3 -0.13 0.07 0.24 -0.04 1.67 1.80 3gzfB1 ARG 37 HD2 -0.20 -0.07 0.05 -0.04 3.22 2.96 3gzfB1 ARG 37 HD3 -0.11 -0.05 0.06 -0.04 3.22 3.08 3gzfB1 ILE 38 H -0.14 0.25 -0.49 -0.55 8.25 7.32 3gzfB1 ILE 38 HA -0.04 0.03 0.22 -0.75 4.18 3.64 3gzfB1 ILE 38 HB -0.02 0.05 -0.13 -0.04 1.89 1.74 3gzfB1 ILE 38 HG12 -0.17 0.02 -0.16 -0.04 1.49 1.14 3gzfB1 ILE 38 HG13 -0.13 -0.01 -0.36 -0.04 1.21 0.67 3gzfB1 ILE 38 HG23 0.11 0.01 -0.18 -0.04 0.93 0.82 3gzfB1 ILE 38 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 3gzfB1 LYS 39 H -0.03 0.50 -0.25 -0.55 8.42 8.09 3gzfB1 LYS 39 HA 0.03 0.01 0.37 -0.75 4.32 3.98 3gzfB1 LYS 39 HB2 -0.02 0.12 0.25 -0.04 1.87 2.17 3gzfB1 LYS 39 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.69 3gzfB1 LYS 39 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 3gzfB1 LYS 39 HG3 0.01 0.10 0.08 -0.04 1.46 1.60 3gzfB1 LYS 39 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3gzfB1 LYS 39 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3gzfB1 LYS 39 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3gzfB1 LYS 39 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 3gzfB1 SER 40 H -0.09 0.52 -0.15 -0.55 8.46 8.20 3gzfB1 SER 40 HA -0.02 -0.02 0.38 -0.75 4.49 4.08 3gzfB1 SER 40 HB2 -0.10 -0.06 0.06 -0.04 3.95 3.81 3gzfB1 SER 40 HB3 -0.14 0.05 0.16 -0.04 3.93 3.96 3gzfB1 TYR 41 H -0.20 0.66 0.01 -0.55 8.29 8.21 3gzfB1 TYR 41 HA 0.10 -0.06 0.29 -0.75 4.56 4.14 3gzfB1 TYR 41 HB2 -0.03 0.09 0.11 -0.04 3.06 3.18 3gzfB1 TYR 41 HB3 0.19 0.10 -0.21 -0.04 2.98 3.02 3gzfB1 TYR 41 HD2 -0.29 -0.02 -0.15 -0.04 7.15 6.65 3gzfB1 TYR 41 HE2 -0.26 -0.04 -0.07 -0.04 6.85 6.45 3gzfB1 ALA 42 H 0.18 0.75 -0.19 -0.55 8.40 8.59 3gzfB1 ALA 42 HA 0.18 -0.01 0.40 -0.75 4.34 4.15 3gzfB1 ALA 42 HB3 0.08 0.05 0.02 -0.04 1.41 1.51 3gzfB1 ASN 43 H 0.11 0.60 -0.20 -0.55 8.53 8.48 3gzfB1 ASN 43 HA 0.11 -0.05 0.34 -0.75 4.76 4.41 3gzfB1 ASN 43 HB2 0.06 0.27 0.27 -0.04 2.88 3.43 3gzfB1 ASN 43 HB3 0.06 -0.11 0.00 -0.04 2.79 2.71 3gzfB1 ASN 43 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 3gzfB1 ASN 43 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 3gzfB1 SER 44 H 0.21 0.48 -0.19 -0.55 8.46 8.41 3gzfB1 SER 44 HA 0.11 0.05 0.70 -0.75 4.49 4.59 3gzfB1 SER 44 HB2 0.30 -0.07 0.13 -0.04 3.95 4.26 3gzfB1 SER 44 HB3 0.18 -0.06 0.06 -0.04 3.93 4.07 3gzfB1 PHE 45 H 0.31 0.57 -0.40 -0.55 8.34 8.27 3gzfB1 PHE 45 HA 0.22 0.01 0.16 -0.75 4.62 4.26 3gzfB1 PHE 45 HB2 0.12 0.14 0.18 -0.04 3.15 3.55 3gzfB1 PHE 45 HB3 0.08 -0.07 0.15 -0.04 3.06 3.18 3gzfB1 PHE 45 HD2 0.09 0.00 -0.19 -0.04 7.28 7.15 3gzfB1 PHE 45 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.32 3gzfB1 PHE 45 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 3gzfB1 ASN 46 H 0.21 0.18 -0.06 -0.55 8.53 8.31 3gzfB1 ASN 46 HA -0.10 0.04 0.32 -0.75 4.76 4.27 3gzfB1 ASN 46 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 3gzfB1 ASN 46 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 3gzfB1 ASN 46 HD21 0.09 0.01 0.06 -0.04 7.03 7.15 3gzfB1 ASN 46 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 3gzfB1 LYS 47 H -0.03 0.06 -0.31 -0.55 8.42 7.58 3gzfB1 LYS 47 HA -0.12 -0.01 0.38 -0.75 4.32 3.81 3gzfB1 LYS 47 HB2 -0.13 -0.09 0.09 -0.04 1.87 1.70 3gzfB1 LYS 47 HB3 -0.19 0.29 0.11 -0.04 1.79 1.96 3gzfB1 LYS 47 HG2 -0.81 0.06 -0.33 -0.04 1.46 0.34 3gzfB1 LYS 47 HG3 -0.29 -0.04 -0.03 -0.04 1.46 1.05 3gzfB1 LYS 47 HD2 -0.20 -0.04 0.00 -0.04 1.69 1.41 3gzfB1 LYS 47 HD3 -0.40 0.02 0.01 -0.04 1.68 1.27 3gzfB1 LYS 47 HE2 -0.58 -0.03 -0.04 -0.04 2.99 2.30 3gzfB1 LYS 47 HE3 -0.39 0.02 -0.06 -0.04 2.99 2.51 3gzfB1 TYR 48 H -0.05 0.40 -0.15 -0.55 8.29 7.95 3gzfB1 TYR 48 HA -0.05 0.00 0.37 -0.75 4.56 4.13 3gzfB1 TYR 48 HB2 -0.02 0.08 0.12 -0.04 3.06 3.20 3gzfB1 TYR 48 HB3 -0.03 -0.07 0.23 -0.04 2.98 3.08 3gzfB1 TYR 48 HD2 0.04 0.08 -0.06 -0.04 7.15 7.17 3gzfB1 TYR 48 HE2 0.04 -0.08 -0.04 -0.04 6.85 6.73 3gzfB1 LYS 49 H -0.17 0.59 -0.66 -0.55 8.42 7.63 3gzfB1 LYS 49 HA -0.08 0.17 0.78 -0.75 4.32 4.44 3gzfB1 LYS 49 HB2 -0.40 -0.03 -0.03 -0.04 1.87 1.38 3gzfB1 LYS 49 HB3 -0.31 0.16 0.08 -0.04 1.79 1.69 3gzfB1 LYS 49 HG2 -0.05 -0.01 0.08 -0.04 1.46 1.43 3gzfB1 LYS 49 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3gzfB1 LYS 49 HD2 -0.05 0.02 0.04 -0.04 1.69 1.66 3gzfB1 LYS 49 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 3gzfB1 LYS 49 HE2 0.10 -0.01 0.01 -0.04 2.99 3.05 3gzfB1 LYS 49 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 3gzfB1 GLY 53 HA2 0.01 -0.06 0.22 -0.51 4.01 3.67 3gzfB1 GLY 53 HA3 0.01 -0.03 0.11 -0.51 4.01 3.58 3gzfB1 SER 54 H 0.01 0.07 0.07 -0.55 8.46 8.06 3gzfB1 SER 54 HA 0.02 0.07 0.19 -0.75 4.49 4.02 3gzfB1 SER 54 HB2 0.00 0.18 0.09 -0.04 3.95 4.18 3gzfB1 SER 54 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 3gzfB1 MET 55 H 0.04 0.32 0.32 -0.55 8.47 8.60 3gzfB1 MET 55 HA 0.08 -0.11 0.37 -0.75 4.52 4.10 3gzfB1 MET 55 HB2 0.07 0.20 0.12 -0.04 2.15 2.50 3gzfB1 MET 55 HB3 0.04 -0.08 0.20 -0.04 2.03 2.15 3gzfB1 MET 55 HG2 0.08 0.01 -0.01 -0.04 2.63 2.68 3gzfB1 MET 55 HG3 0.10 0.02 -0.25 -0.04 2.56 2.40 3gzfB1 MET 55 HE3 0.22 0.00 -0.11 -0.04 2.10 2.17 3gzfB1 GLY 56 H 0.06 0.01 0.05 -0.55 8.43 8.00 3gzfB1 GLY 56 HA2 0.02 0.23 0.39 -0.51 4.01 4.15 3gzfB1 GLY 56 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 3gzfB1 GLU 57 H 0.02 0.13 0.17 -0.55 8.60 8.38 3gzfB1 GLU 57 HA 0.03 0.23 0.19 -0.75 4.29 3.98 3gzfB1 GLU 57 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 3gzfB1 GLU 57 HB3 0.02 -0.07 0.19 -0.04 1.99 2.08 3gzfB1 GLU 57 HG2 0.02 0.03 -0.10 -0.04 2.34 2.24 3gzfB1 GLU 57 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.34 3gzfB1 ALA 58 H 0.01 0.18 0.10 -0.55 8.40 8.15 3gzfB1 ALA 58 HA -0.00 0.14 0.28 -0.75 4.34 4.01 3gzfB1 ALA 58 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 3gzfB1 ASP 59 H 0.05 0.01 -0.45 -0.55 8.40 7.46 3gzfB1 ASP 59 HA 0.09 0.09 0.30 -0.75 4.63 4.35 3gzfB1 ASP 59 HB2 0.10 0.10 -0.05 -0.04 2.71 2.82 3gzfB1 ASP 59 HB3 0.20 0.15 -0.00 -0.04 2.70 3.00 3gzfB1 TYR 60 H 0.11 0.40 -0.34 -0.55 8.29 7.92 3gzfB1 TYR 60 HA -0.11 0.05 0.36 -0.75 4.56 4.11 3gzfB1 TYR 60 HB2 -0.05 0.07 0.11 -0.04 3.06 3.16 3gzfB1 TYR 60 HB3 -0.07 0.24 0.21 -0.04 2.98 3.32 3gzfB1 TYR 60 HD2 -0.06 -0.02 -0.06 -0.04 7.15 6.96 3gzfB1 TYR 60 HE2 -0.06 0.05 -0.08 -0.04 6.85 6.72 3gzfB1 ARG 61 H -0.05 0.36 0.01 -0.55 8.46 8.23 3gzfB1 ARG 61 HA -0.36 0.05 0.36 -0.75 4.34 3.63 3gzfB1 ARG 61 HB2 -0.12 -0.06 0.21 -0.04 1.90 1.89 3gzfB1 ARG 61 HB3 -0.28 0.05 0.13 -0.04 1.80 1.66 3gzfB1 ARG 61 HG2 -0.87 -0.02 0.00 -0.04 1.67 0.74 3gzfB1 ARG 61 HG3 -0.18 0.03 0.04 -0.04 1.67 1.51 3gzfB1 ARG 61 HD2 -0.15 0.00 -0.02 -0.04 3.22 3.01 3gzfB1 ARG 61 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3gzfB1 MET 62 H -0.29 0.44 -0.24 -0.55 8.47 7.83 3gzfB1 MET 62 HA -0.31 -0.06 0.38 -0.75 4.52 3.78 3gzfB1 MET 62 HB2 -0.29 0.16 0.16 -0.04 2.15 2.14 3gzfB1 MET 62 HB3 -0.36 0.00 -0.03 -0.04 2.03 1.60 3gzfB1 MET 62 HG2 -0.04 -0.01 0.02 -0.04 2.63 2.57 3gzfB1 MET 62 HG3 0.13 -0.02 -0.01 -0.04 2.56 2.61 3gzfB1 MET 62 HE3 0.29 0.01 -0.02 -0.04 2.10 2.34 3gzfB1 ALA 63 H -0.67 0.57 -0.03 -0.55 8.40 7.72 3gzfB1 ALA 63 HA -0.67 -0.01 0.43 -0.75 4.34 3.34 3gzfB1 ALA 63 HB3 -0.31 0.03 0.14 -0.04 1.41 1.23 3gzfB1 CYS 64 H -0.52 0.65 -0.23 -0.55 8.50 7.85 3gzfB1 CYS 64 HA -0.12 0.05 0.55 -0.75 4.58 4.30 3gzfB1 CYS 64 HB2 -0.34 0.14 0.24 -0.04 2.97 2.97 3gzfB1 CYS 64 HB3 -0.05 0.00 -0.10 -0.04 2.97 2.78 3gzfB1 TYR 65 H -0.20 0.59 0.10 -0.55 8.29 8.24 3gzfB1 TYR 65 HA -0.12 -0.05 0.35 -0.75 4.56 3.99 3gzfB1 TYR 65 HB2 -0.14 0.11 0.15 -0.04 3.06 3.14 3gzfB1 TYR 65 HB3 -0.80 -0.09 -0.00 -0.04 2.98 2.04 3gzfB1 TYR 65 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.98 3gzfB1 TYR 65 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 3gzfB1 ALA 66 H 0.05 0.81 -0.28 -0.55 8.40 8.43 3gzfB1 ALA 66 HA 0.32 0.03 0.22 -0.75 4.34 4.15 3gzfB1 ALA 66 HB3 0.28 -0.01 -0.02 -0.04 1.41 1.62 3gzfB1 HIS 67 H 0.27 0.76 -0.06 -0.55 8.41 8.83 3gzfB1 HIS 67 HA 0.38 -0.06 0.46 -0.75 4.63 4.66 3gzfB1 HIS 67 HB2 0.12 0.26 0.32 -0.04 3.26 3.93 3gzfB1 HIS 67 HB3 0.26 -0.00 0.25 -0.04 3.20 3.67 3gzfB1 HIS 67 HD2 -0.03 0.13 0.00 -0.04 6.97 7.02 3gzfB1 HIS 67 HE1 0.21 -0.04 0.03 -0.04 7.75 7.91 3gzfB1 LEU 68 H 0.22 0.68 0.06 -0.55 8.37 8.79 3gzfB1 LEU 68 HA -0.27 -0.03 0.33 -0.75 4.35 3.63 3gzfB1 LEU 68 HB2 -0.45 0.10 0.09 -0.04 1.64 1.34 3gzfB1 LEU 68 HB3 -0.42 0.04 0.08 -0.04 1.64 1.30 3gzfB1 LEU 68 HG -0.91 -0.01 -0.13 -0.04 1.64 0.55 3gzfB1 LEU 68 HD13 -0.08 -0.04 -0.46 -0.04 0.93 0.31 3gzfB1 LEU 68 HD23 -0.80 -0.00 -0.10 -0.04 0.89 -0.05 3gzfB1 GLY 69 H 0.24 0.71 -0.27 -0.55 8.43 8.56 3gzfB1 GLY 69 HA2 0.30 -0.14 0.32 -0.51 4.01 3.98 3gzfB1 GLY 69 HA3 0.26 0.09 0.19 -0.51 4.01 4.05 3gzfB1 LYS 70 H 0.03 0.69 -0.02 -0.55 8.42 8.57 3gzfB1 LYS 70 HA -0.08 -0.06 0.38 -0.75 4.32 3.80 3gzfB1 LYS 70 HB2 -0.55 0.13 0.20 -0.04 1.87 1.60 3gzfB1 LYS 70 HB3 -0.62 0.04 0.11 -0.04 1.79 1.28 3gzfB1 LYS 70 HG2 -0.27 -0.11 0.04 -0.04 1.46 1.08 3gzfB1 LYS 70 HG3 -0.39 0.00 0.06 -0.04 1.46 1.09 3gzfB1 LYS 70 HD2 -1.74 0.02 -0.02 -0.04 1.69 -0.09 3gzfB1 LYS 70 HD3 -0.74 0.02 -0.06 -0.04 1.68 0.87 3gzfB1 LYS 70 HE2 -0.20 -0.04 -0.04 -0.04 2.99 2.68 3gzfB1 LYS 70 HE3 -0.18 -0.02 -0.02 -0.04 2.99 2.74 3gzfB1 ALA 71 H -0.09 0.61 -0.06 -0.55 8.40 8.31 3gzfB1 ALA 71 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 3gzfB1 ALA 71 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 3gzfB1 LEU 72 H 0.04 0.70 -0.13 -0.55 8.37 8.44 3gzfB1 LEU 72 HA 0.20 -0.06 0.37 -0.75 4.35 4.11 3gzfB1 LEU 72 HB2 0.15 0.21 0.10 -0.04 1.64 2.06 3gzfB1 LEU 72 HB3 0.23 -0.12 -0.05 -0.04 1.64 1.65 3gzfB1 LEU 72 HG 0.03 0.20 -0.04 -0.04 1.64 1.79 3gzfB1 LEU 72 HD13 0.16 -0.03 -0.14 -0.04 0.93 0.88 3gzfB1 LEU 72 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.85 3gzfB1 MET 73 H 0.08 0.60 -0.06 -0.55 8.47 8.53 3gzfB1 MET 73 HA 0.11 -0.06 0.43 -0.75 4.52 4.24 3gzfB1 MET 73 HB2 0.01 0.13 0.15 -0.04 2.15 2.39 3gzfB1 MET 73 HB3 0.02 -0.07 0.02 -0.04 2.03 1.96 3gzfB1 MET 73 HG2 0.07 0.17 -0.05 -0.04 2.63 2.79 3gzfB1 MET 73 HG3 0.04 -0.02 -0.03 -0.04 2.56 2.52 3gzfB1 MET 73 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 3gzfB1 ASP 74 H -0.01 0.77 -0.06 -0.55 8.40 8.55 3gzfB1 ASP 74 HA -0.03 -0.03 0.48 -0.75 4.63 4.29 3gzfB1 ASP 74 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 3gzfB1 ASP 74 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.60 3gzfB1 TYR 75 H 0.11 0.66 -0.04 -0.55 8.29 8.48 3gzfB1 TYR 75 HA -0.09 0.14 0.34 -0.75 4.56 4.18 3gzfB1 TYR 75 HB2 -0.06 0.02 0.03 -0.04 3.06 3.01 3gzfB1 TYR 75 HB3 -0.07 0.07 0.07 -0.04 2.98 3.02 3gzfB1 TYR 75 HD2 -0.52 0.19 -0.30 -0.04 7.15 6.48 3gzfB1 TYR 75 HE2 -0.27 -0.03 -0.44 -0.04 6.85 6.06 3gzfB1 SER 76 H -0.01 0.50 -0.32 -0.55 8.46 8.08 3gzfB1 SER 76 HA -0.51 -0.07 0.22 -0.75 4.49 3.38 3gzfB1 SER 76 HB2 0.00 -0.11 0.02 -0.04 3.95 3.82 3gzfB1 SER 76 HB3 0.13 0.00 0.05 -0.04 3.93 4.08 3gzfB1 VAL 77 H -0.10 0.40 -0.32 -0.55 8.24 7.67 3gzfB1 VAL 77 HA -0.09 -0.03 0.42 -0.75 4.13 3.67 3gzfB1 VAL 77 HB -0.07 0.16 0.24 -0.04 2.12 2.41 3gzfB1 VAL 77 HG13 -0.06 -0.04 -0.15 -0.04 0.97 0.69 3gzfB1 VAL 77 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.90 3gzfB1 SER 78 H -0.16 0.68 0.02 -0.55 8.46 8.46 3gzfB1 SER 78 HA -0.14 0.10 0.90 -0.75 4.49 4.59 3gzfB1 SER 78 HB2 -0.07 -0.05 0.02 -0.04 3.95 3.81 3gzfB1 SER 78 HB3 -0.07 -0.03 -0.01 -0.04 3.93 3.78 3gzfB1 ARG 79 H -0.21 0.11 0.05 -0.55 8.46 7.85 3gzfB1 ARG 79 HA -1.01 0.32 0.03 -0.75 4.34 2.94 3gzfB1 ARG 79 HB2 -0.16 -0.06 0.18 -0.04 1.90 1.82 3gzfB1 ARG 79 HB3 -0.28 -0.10 0.14 -0.04 1.80 1.51 3gzfB1 ARG 79 HG2 -0.24 0.05 0.05 -0.04 1.67 1.49 3gzfB1 ARG 79 HG3 -0.19 -0.08 0.04 -0.04 1.67 1.41 3gzfB1 ARG 79 HD2 -0.53 -0.17 -0.06 -0.04 3.22 2.42 3gzfB1 ARG 79 HD3 -0.79 0.36 -0.18 -0.04 3.22 2.58 3gzfB1 ASN 80 H -0.09 0.92 0.30 -0.55 8.53 9.12 3gzfB1 ASN 80 HA 0.06 0.04 0.90 -0.75 4.76 5.00 3gzfB1 ASN 80 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 3gzfB1 ASN 80 HB3 0.03 0.04 -0.00 -0.04 2.79 2.81 3gzfB1 ASN 80 HD21 -0.02 -0.04 -0.13 -0.04 7.03 6.80 3gzfB1 ASN 80 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 3gzfB1 ASP 81 H 0.12 0.08 0.20 -0.55 8.40 8.25 3gzfB1 ASP 81 HA -0.02 0.29 0.65 -0.75 4.63 4.80 3gzfB1 ASP 81 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 3gzfB1 ASP 81 HB3 -0.00 -0.03 0.00 -0.04 2.70 2.63 3gzfB1 LYS 82 H -0.08 0.51 0.36 -0.55 8.42 8.65 3gzfB1 LYS 82 HA -0.02 0.04 0.72 -0.75 4.32 4.31 3gzfB1 LYS 82 HB2 0.02 0.18 -0.23 -0.04 1.87 1.79 3gzfB1 LYS 82 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 3gzfB1 LYS 82 HG2 -0.03 0.12 -0.14 -0.04 1.46 1.38 3gzfB1 LYS 82 HG3 -0.01 -0.09 0.11 -0.04 1.46 1.42 3gzfB1 LYS 82 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3gzfB1 LYS 82 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3gzfB1 LYS 82 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3gzfB1 LYS 82 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3gzfB1 LEU 83 H -0.04 0.16 0.15 -0.55 8.37 8.09 3gzfB1 LEU 83 HA -0.10 -0.04 0.53 -0.75 4.35 3.99 3gzfB1 LEU 83 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 3gzfB1 LEU 83 HB3 -0.04 0.01 0.10 -0.04 1.64 1.68 3gzfB1 LEU 83 HG -0.05 0.09 -0.48 -0.04 1.64 1.16 3gzfB1 LEU 83 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3gzfB1 LEU 83 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3gzfB1 TYR 84 H -0.23 0.76 0.44 -0.55 8.29 8.71 3gzfB1 TYR 84 HA -0.13 0.18 1.03 -0.75 4.56 4.89 3gzfB1 TYR 84 HB2 -0.46 -0.08 0.03 -0.04 3.06 2.52 3gzfB1 TYR 84 HB3 -0.88 0.01 0.15 -0.04 2.98 2.22 3gzfB1 TYR 84 HD2 0.02 -0.05 -0.18 -0.04 7.15 6.89 3gzfB1 TYR 84 HE2 0.11 0.07 -0.29 -0.04 6.85 6.69 3gzfB1 THR 85 H -0.71 0.30 0.20 -0.55 8.28 7.53 3gzfB1 THR 85 HA -0.18 0.23 0.72 -0.75 4.39 4.41 3gzfB1 THR 85 HB -0.12 0.13 0.02 -0.04 4.32 4.32 3gzfB1 THR 85 HG23 -0.05 -0.04 -0.11 -0.04 1.22 0.97 3gzfB1 PRO 86 HA -0.11 0.13 0.55 -0.51 4.44 4.49 3gzfB1 PRO 86 HB2 0.06 -0.01 -0.01 -0.04 2.28 2.28 3gzfB1 PRO 86 HB3 0.05 0.00 0.19 -0.04 2.02 2.22 3gzfB1 PRO 86 HG2 0.08 0.10 0.00 -0.04 2.03 2.17 3gzfB1 PRO 86 HG3 0.15 -0.01 -0.34 -0.04 2.03 1.79 3gzfB1 PRO 86 HD2 -0.02 -0.04 0.08 -0.04 3.68 3.66 3gzfB1 PRO 86 HD3 0.02 0.35 -0.03 -0.04 3.65 3.95 3gzfB1 PRO 87 HA -0.35 0.01 0.48 -0.51 4.44 4.07 3gzfB1 PRO 87 HB2 -0.14 0.09 -0.04 -0.04 2.28 2.15 3gzfB1 PRO 87 HB3 -0.75 0.03 0.13 -0.04 2.02 1.39 3gzfB1 PRO 87 HG2 -0.28 -0.02 0.01 -0.04 2.03 1.70 3gzfB1 PRO 87 HG3 -0.31 0.10 -0.06 -0.04 2.03 1.72 3gzfB1 PRO 87 HD2 -0.17 0.08 0.26 -0.04 3.68 3.80 3gzfB1 PRO 87 HD3 -0.26 0.15 0.25 -0.04 3.65 3.75 3gzfB1 THR 88 H -0.07 0.08 0.18 -0.55 8.28 7.92 3gzfB1 THR 88 HA -0.01 0.07 0.50 -0.75 4.39 4.20 3gzfB1 THR 88 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 3gzfB1 THR 88 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 3gzfB1 VAL 89 H -0.02 0.17 0.22 -0.55 8.24 8.06 3gzfB1 VAL 89 HA -0.00 0.19 0.87 -0.75 4.13 4.43 3gzfB1 VAL 89 HB -0.10 -0.05 -0.02 -0.04 2.12 1.91 3gzfB1 VAL 89 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 3gzfB1 VAL 89 HG23 -0.11 0.05 -0.23 -0.04 0.95 0.63 3gzfB1 SER 90 H -0.03 0.28 0.19 -0.55 8.46 8.35 3gzfB1 SER 90 HA -0.03 0.15 0.74 -0.75 4.49 4.60 3gzfB1 SER 90 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.97 3gzfB1 SER 90 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.86 3gzfB1 VAL 91 H -0.03 0.20 0.11 -0.55 8.24 7.96 3gzfB1 VAL 91 HA -0.04 0.23 1.05 -0.75 4.13 4.61 3gzfB1 VAL 91 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 3gzfB1 VAL 91 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 3gzfB1 VAL 91 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.72 3gzfB1 ASN 92 H -0.02 0.28 0.15 -0.55 8.53 8.39 3gzfB1 ASN 92 HA -0.02 0.10 0.83 -0.75 4.76 4.93 3gzfB1 ASN 92 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.82 3gzfB1 ASN 92 HB3 -0.01 0.11 0.00 -0.04 2.79 2.85 3gzfB1 ASN 92 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 3gzfB1 ASN 92 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 3gzfB1 SER 93 H -0.01 0.07 0.11 -0.55 8.46 8.09 3gzfB1 SER 93 HA -0.01 0.11 0.42 -0.75 4.49 4.25 3gzfB1 SER 93 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 3gzfB1 SER 93 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 3gzfB1 THR 94 H -0.01 0.18 0.06 -0.55 8.28 7.96 3gzfB1 THR 94 HA -0.00 0.10 0.65 -0.75 4.39 4.38 3gzfB1 THR 94 HB -0.00 -0.03 0.17 -0.04 4.32 4.41 3gzfB1 THR 94 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.95 3gzfB1 LEU 95 H -0.00 0.06 -0.04 -0.55 8.37 7.84 3gzfB1 LEU 95 HA -0.00 0.05 0.20 -0.75 4.35 3.84 3gzfB1 LEU 95 HB2 -0.00 0.29 0.05 -0.04 1.64 1.93 3gzfB1 LEU 95 HB3 -0.00 0.01 0.20 -0.04 1.64 1.80 3gzfB1 LEU 95 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 3gzfB1 LEU 95 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3gzfB1 LEU 95 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81