============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 4.833 4.350 -3.089 -99.200 -91.000 PHE 15 1.000 0.797 1.867 -1.554 -99.200 -91.000 HIS 38 0.900 7.549 3.234 1.931 -99.200 -91.000 PHE 39 1.000 -0.608 -1.490 3.344 -99.200 -91.000 HIS 45 0.900 -6.349 2.372 5.645 -99.200 -91.000 TYR 53 0.840 -0.462 -9.738 7.548 -99.200 -91.000 TYR 54 0.840 -5.510 -9.024 11.776 -99.200 -91.000 TRP 73 1.040 -8.260 5.671 5.803 -99.200 -91.000 TRP6 73 1.020 -6.424 7.205 5.871 -99.200 -91.000 PHE 82 1.000 -2.251 4.820 -4.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxhA1 MET 1 H 0.00 0.00 -0.06 -0.55 8.47 7.87 1gxhA1 MET 1 HA -0.00 -0.09 0.22 -0.75 4.52 3.89 1gxhA1 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1gxhA1 MET 1 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.02 1gxhA1 MET 1 HG2 -0.01 0.03 -0.21 -0.04 2.63 2.40 1gxhA1 MET 1 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.50 1gxhA1 MET 1 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1gxhA1 GLU 2 H -0.01 0.14 0.11 -0.55 8.60 8.29 1gxhA1 GLU 2 HA -0.00 0.11 0.56 -0.75 4.29 4.20 1gxhA1 GLU 2 HB2 0.01 -0.01 0.05 -0.04 2.09 2.09 1gxhA1 GLU 2 HB3 0.02 0.12 -0.01 -0.04 1.99 2.07 1gxhA1 GLU 2 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1gxhA1 GLU 2 HG3 0.02 0.05 -0.11 -0.04 2.34 2.26 1gxhA1 LEU 3 H -0.04 0.09 0.10 -0.55 8.37 7.98 1gxhA1 LEU 3 HA -0.07 0.09 0.54 -0.75 4.35 4.15 1gxhA1 LEU 3 HB2 -0.19 0.04 0.03 -0.04 1.64 1.48 1gxhA1 LEU 3 HB3 -0.19 -0.05 0.10 -0.04 1.64 1.46 1gxhA1 LEU 3 HG -0.14 0.01 0.04 -0.04 1.64 1.50 1gxhA1 LEU 3 HD13 -0.55 0.00 -0.00 -0.04 0.93 0.34 1gxhA1 LEU 3 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1gxhA1 LYS 4 H -0.19 0.06 0.07 -0.55 8.42 7.81 1gxhA1 LYS 4 HA -0.11 0.08 0.43 -0.75 4.32 3.96 1gxhA1 LYS 4 HB2 -0.98 0.01 -0.02 -0.04 1.87 0.85 1gxhA1 LYS 4 HB3 -0.32 -0.02 -0.18 -0.04 1.79 1.23 1gxhA1 LYS 4 HG2 -0.64 -0.05 0.05 -0.04 1.46 0.78 1gxhA1 LYS 4 HG3 -1.40 -0.08 -0.06 -0.04 1.46 -0.12 1gxhA1 LYS 4 HD2 -0.19 -0.07 -0.02 -0.04 1.69 1.37 1gxhA1 LYS 4 HD3 -0.19 0.29 -0.16 -0.04 1.68 1.58 1gxhA1 LYS 4 HE2 -0.14 -0.04 -0.10 -0.04 2.99 2.67 1gxhA1 LYS 4 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 1gxhA1 ASN 5 H -0.01 0.14 0.17 -0.55 8.53 8.28 1gxhA1 ASN 5 HA 0.08 0.12 0.31 -0.75 4.76 4.52 1gxhA1 ASN 5 HB2 0.03 0.04 0.10 -0.04 2.88 3.00 1gxhA1 ASN 5 HB3 0.02 -0.03 0.06 -0.04 2.79 2.81 1gxhA1 ASN 5 HD21 0.05 0.01 0.06 -0.04 7.03 7.12 1gxhA1 ASN 5 HD22 0.03 0.00 0.05 -0.04 7.74 7.79 1gxhA1 SER 6 H 0.05 0.07 -0.32 -0.55 8.46 7.72 1gxhA1 SER 6 HA 0.07 0.26 0.54 -0.75 4.49 4.61 1gxhA1 SER 6 HB2 0.05 -0.18 -0.09 -0.04 3.95 3.68 1gxhA1 SER 6 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 1gxhA1 ILE 7 H 0.04 0.51 0.15 -0.55 8.25 8.41 1gxhA1 ILE 7 HA 0.16 -0.05 0.38 -0.75 4.18 3.92 1gxhA1 ILE 7 HB -0.07 0.19 0.10 -0.04 1.89 2.07 1gxhA1 ILE 7 HG12 -0.19 -0.10 -0.49 -0.04 1.49 0.66 1gxhA1 ILE 7 HG13 -0.23 0.15 -0.06 -0.04 1.21 1.03 1gxhA1 ILE 7 HG23 -0.32 0.04 -0.39 -0.04 0.93 0.22 1gxhA1 ILE 7 HD13 -0.81 -0.05 -0.07 -0.04 0.88 -0.09 1gxhA1 SER 8 H 0.04 0.15 -0.22 -0.55 8.46 7.88 1gxhA1 SER 8 HA 0.09 0.16 0.48 -0.75 4.49 4.45 1gxhA1 SER 8 HB2 0.02 -0.07 -0.02 -0.04 3.95 3.84 1gxhA1 SER 8 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1gxhA1 ASP 9 H 0.08 0.13 -0.47 -0.55 8.40 7.60 1gxhA1 ASP 9 HA 0.02 0.14 0.72 -0.75 4.63 4.76 1gxhA1 ASP 9 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 1gxhA1 ASP 9 HB3 -0.01 -0.13 0.11 -0.04 2.70 2.63 1gxhA1 TYR 10 H 0.22 0.27 -0.28 -0.55 8.29 7.95 1gxhA1 TYR 10 HA 0.12 -0.02 0.51 -0.75 4.56 4.41 1gxhA1 TYR 10 HB2 0.18 0.19 0.17 -0.04 3.06 3.55 1gxhA1 TYR 10 HB3 0.20 -0.03 0.06 -0.04 2.98 3.17 1gxhA1 TYR 10 HD2 0.17 -0.05 -0.20 -0.04 7.15 7.02 1gxhA1 TYR 10 HE2 0.35 0.08 -0.14 -0.04 6.85 7.09 1gxhA1 THR 11 H 0.27 0.15 0.30 -0.55 8.28 8.44 1gxhA1 THR 11 HA 0.15 0.10 0.65 -0.75 4.39 4.54 1gxhA1 THR 11 HB 0.04 -0.00 0.16 -0.04 4.32 4.47 1gxhA1 THR 11 HG23 0.06 0.07 -0.05 -0.04 1.22 1.26 1gxhA1 GLU 12 H -0.04 0.33 0.14 -0.55 8.60 8.48 1gxhA1 GLU 12 HA -1.52 0.13 0.35 -0.75 4.29 2.48 1gxhA1 GLU 12 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 1gxhA1 GLU 12 HB3 -0.07 0.01 0.13 -0.04 1.99 2.02 1gxhA1 GLU 12 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 1gxhA1 GLU 12 HG3 -0.29 -0.02 0.11 -0.04 2.34 2.10 1gxhA1 THR 13 H -0.07 0.08 -0.19 -0.55 8.28 7.55 1gxhA1 THR 13 HA -0.07 0.17 0.64 -0.75 4.39 4.37 1gxhA1 THR 13 HB -0.01 0.04 0.03 -0.04 4.32 4.33 1gxhA1 THR 13 HG23 -0.02 0.03 0.02 -0.04 1.22 1.20 1gxhA1 GLU 14 H 0.04 0.05 -0.06 -0.55 8.60 8.08 1gxhA1 GLU 14 HA 0.09 0.12 0.63 -0.75 4.29 4.37 1gxhA1 GLU 14 HB2 0.29 -0.13 0.20 -0.04 2.09 2.41 1gxhA1 GLU 14 HB3 0.28 0.06 0.04 -0.04 1.99 2.34 1gxhA1 GLU 14 HG2 0.06 0.06 0.06 -0.04 2.34 2.49 1gxhA1 GLU 14 HG3 0.06 -0.07 0.07 -0.04 2.34 2.35 1gxhA1 PHE 15 H 0.10 0.47 -0.15 -0.55 8.34 8.20 1gxhA1 PHE 15 HA -0.32 0.06 0.51 -0.75 4.62 4.11 1gxhA1 PHE 15 HB2 -0.39 0.06 0.10 -0.04 3.15 2.88 1gxhA1 PHE 15 HB3 -0.55 0.09 0.07 -0.04 3.06 2.63 1gxhA1 PHE 15 HD2 -0.76 -0.02 -0.05 -0.04 7.28 6.42 1gxhA1 PHE 15 HE2 0.05 0.03 -0.08 -0.04 7.38 7.34 1gxhA1 PHE 15 HZ 0.19 0.08 -0.02 -0.04 7.32 7.52 1gxhA1 LYS 16 H -0.09 0.26 -0.23 -0.55 8.42 7.82 1gxhA1 LYS 16 HA -0.16 -0.01 0.49 -0.75 4.32 3.89 1gxhA1 LYS 16 HB2 -0.07 0.04 0.25 -0.04 1.87 2.05 1gxhA1 LYS 16 HB3 -0.06 0.12 0.06 -0.04 1.79 1.88 1gxhA1 LYS 16 HG2 -0.06 0.03 -0.02 -0.04 1.46 1.37 1gxhA1 LYS 16 HG3 -0.09 -0.09 0.03 -0.04 1.46 1.27 1gxhA1 LYS 16 HD2 -0.05 -0.07 -0.10 -0.04 1.69 1.43 1gxhA1 LYS 16 HD3 -0.06 0.06 0.04 -0.04 1.68 1.68 1gxhA1 LYS 16 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1gxhA1 LYS 16 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1gxhA1 LYS 17 H -0.03 0.47 -0.15 -0.55 8.42 8.16 1gxhA1 LYS 17 HA -0.06 -0.02 0.29 -0.75 4.32 3.78 1gxhA1 LYS 17 HB2 0.00 0.03 0.21 -0.04 1.87 2.07 1gxhA1 LYS 17 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1gxhA1 LYS 17 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1gxhA1 LYS 17 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1gxhA1 LYS 17 HD2 -0.04 -0.06 0.13 -0.04 1.69 1.68 1gxhA1 LYS 17 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1gxhA1 LYS 17 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1gxhA1 LYS 17 HE3 -0.03 0.02 -0.22 -0.04 2.99 2.72 1gxhA1 ILE 18 H -0.13 0.40 -0.38 -0.55 8.25 7.59 1gxhA1 ILE 18 HA -0.10 0.07 0.66 -0.75 4.18 4.06 1gxhA1 ILE 18 HB -0.05 0.04 0.13 -0.04 1.89 1.98 1gxhA1 ILE 18 HG12 -0.08 -0.04 0.11 -0.04 1.49 1.44 1gxhA1 ILE 18 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 1gxhA1 ILE 18 HG23 -0.60 0.04 -0.03 -0.04 0.93 0.31 1gxhA1 ILE 18 HD13 0.15 0.00 0.00 -0.04 0.88 0.99 1gxhA1 ILE 19 H -0.42 0.56 0.06 -0.55 8.25 7.90 1gxhA1 ILE 19 HA -0.46 0.03 0.36 -0.75 4.18 3.36 1gxhA1 ILE 19 HB -0.32 0.04 0.14 -0.04 1.89 1.71 1gxhA1 ILE 19 HG12 -1.17 0.14 0.04 -0.04 1.49 0.45 1gxhA1 ILE 19 HG13 -0.53 -0.06 -0.10 -0.04 1.21 0.48 1gxhA1 ILE 19 HG23 -0.26 -0.02 -0.03 -0.04 0.93 0.57 1gxhA1 ILE 19 HD13 -0.85 -0.00 -0.08 -0.04 0.88 -0.09 1gxhA1 GLU 20 H -0.18 0.86 -0.04 -0.55 8.60 8.69 1gxhA1 GLU 20 HA -0.13 0.06 0.56 -0.75 4.29 4.03 1gxhA1 GLU 20 HB2 -0.10 0.20 0.03 -0.04 2.09 2.18 1gxhA1 GLU 20 HB3 -0.08 0.01 -0.04 -0.04 1.99 1.84 1gxhA1 GLU 20 HG2 -0.07 0.02 0.03 -0.04 2.34 2.28 1gxhA1 GLU 20 HG3 -0.09 -0.06 -0.02 -0.04 2.34 2.12 1gxhA1 ASP 21 H -0.12 0.39 -0.20 -0.55 8.40 7.92 1gxhA1 ASP 21 HA -0.07 -0.03 0.43 -0.75 4.63 4.21 1gxhA1 ASP 21 HB2 -0.06 0.08 0.26 -0.04 2.71 2.94 1gxhA1 ASP 21 HB3 -0.10 0.17 0.33 -0.04 2.70 3.06 1gxhA1 ILE 22 H -0.15 0.45 -0.20 -0.55 8.25 7.80 1gxhA1 ILE 22 HA -0.09 -0.06 0.33 -0.75 4.18 3.61 1gxhA1 ILE 22 HB -0.17 0.03 -0.08 -0.04 1.89 1.62 1gxhA1 ILE 22 HG12 -0.26 0.09 0.12 -0.04 1.49 1.39 1gxhA1 ILE 22 HG13 -0.28 0.04 0.08 -0.04 1.21 1.01 1gxhA1 ILE 22 HG23 -0.13 0.02 0.05 -0.04 0.93 0.83 1gxhA1 ILE 22 HD13 -0.49 -0.02 -0.03 -0.04 0.88 0.30 1gxhA1 ILE 23 H -0.17 0.32 -0.10 -0.55 8.25 7.75 1gxhA1 ILE 23 HA -0.12 0.04 0.35 -0.75 4.18 3.69 1gxhA1 ILE 23 HB -0.13 0.04 0.23 -0.04 1.89 1.99 1gxhA1 ILE 23 HG12 -0.18 0.03 0.06 -0.04 1.49 1.36 1gxhA1 ILE 23 HG13 -0.24 -0.04 0.09 -0.04 1.21 0.98 1gxhA1 ILE 23 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1gxhA1 ILE 23 HD13 -0.19 -0.01 0.03 -0.04 0.88 0.67 1gxhA1 ASN 24 H -0.08 0.55 -0.16 -0.55 8.53 8.29 1gxhA1 ASN 24 HA -0.05 0.02 0.51 -0.75 4.76 4.49 1gxhA1 ASN 24 HB2 -0.06 0.11 0.14 -0.04 2.88 3.03 1gxhA1 ASN 24 HB3 -0.04 -0.03 -0.16 -0.04 2.79 2.51 1gxhA1 ASN 24 HD21 -0.07 0.50 -0.11 -0.04 7.03 7.31 1gxhA1 ASN 24 HD22 -0.05 -0.10 -0.06 -0.04 7.74 7.49 1gxhA1 CYS 25 H -0.06 0.27 -0.06 -0.55 8.50 8.10 1gxhA1 CYS 25 HA -0.04 0.04 0.30 -0.75 4.58 4.12 1gxhA1 CYS 25 HB2 -0.02 0.12 0.47 -0.04 2.97 3.49 1gxhA1 CYS 25 HB3 -0.02 -0.20 0.17 -0.04 2.97 2.88 1gxhA1 GLU 26 H -0.05 0.65 0.20 -0.55 8.60 8.86 1gxhA1 GLU 26 HA -0.03 0.12 0.59 -0.75 4.29 4.22 1gxhA1 GLU 26 HB2 -0.04 0.02 0.19 -0.04 2.09 2.22 1gxhA1 GLU 26 HB3 -0.04 -0.07 0.23 -0.04 1.99 2.06 1gxhA1 GLU 26 HG2 -0.03 -0.01 0.08 -0.04 2.34 2.35 1gxhA1 GLU 26 HG3 -0.03 0.03 0.06 -0.04 2.34 2.37 1gxhA1 GLY 27 H -0.02 0.69 -0.16 -0.55 8.43 8.39 1gxhA1 GLY 27 HA2 -0.02 -0.14 -0.07 -0.51 4.01 3.28 1gxhA1 GLY 27 HA3 -0.02 0.14 0.70 -0.51 4.01 4.33 1gxhA1 ASP 28 H -0.01 -0.09 0.04 -0.55 8.40 7.79 1gxhA1 ASP 28 HA -0.01 0.29 0.68 -0.75 4.63 4.84 1gxhA1 ASP 28 HB2 -0.01 0.16 -0.16 -0.04 2.71 2.66 1gxhA1 ASP 28 HB3 -0.01 -0.21 0.02 -0.04 2.70 2.47 1gxhA1 GLU 29 H -0.01 0.18 0.02 -0.55 8.60 8.24 1gxhA1 GLU 29 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1gxhA1 GLU 29 HB2 -0.00 0.17 0.37 -0.04 2.09 2.59 1gxhA1 GLU 29 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 1gxhA1 GLU 29 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 1gxhA1 GLU 29 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.12 1gxhA1 LYS 30 H -0.00 0.80 -0.84 -0.55 8.42 7.83 1gxhA1 LYS 30 HA 0.01 0.10 0.23 -0.75 4.32 3.90 1gxhA1 LYS 30 HB2 -0.00 0.01 0.06 -0.04 1.87 1.89 1gxhA1 LYS 30 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1gxhA1 LYS 30 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1gxhA1 LYS 30 HG3 0.00 0.09 0.09 -0.04 1.46 1.60 1gxhA1 LYS 30 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1gxhA1 LYS 30 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 1gxhA1 LYS 30 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1gxhA1 LYS 30 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 1gxhA1 LYS 31 H -0.00 -0.02 -0.19 -0.55 8.42 7.65 1gxhA1 LYS 31 HA -0.01 0.16 0.55 -0.75 4.32 4.27 1gxhA1 LYS 31 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.86 1gxhA1 LYS 31 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1gxhA1 LYS 31 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1gxhA1 LYS 31 HG3 -0.02 0.13 0.11 -0.04 1.46 1.64 1gxhA1 LYS 31 HD2 -0.03 0.10 0.06 -0.04 1.69 1.78 1gxhA1 LYS 31 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.46 1gxhA1 LYS 31 HE2 -0.02 -0.09 0.16 -0.04 2.99 3.00 1gxhA1 LYS 31 HE3 -0.02 0.04 0.04 -0.04 2.99 3.00 1gxhA1 GLN 32 H -0.01 0.12 -0.40 -0.55 8.47 7.64 1gxhA1 GLN 32 HA -0.03 0.13 0.47 -0.75 4.36 4.17 1gxhA1 GLN 32 HB2 0.01 0.13 0.12 -0.04 2.15 2.36 1gxhA1 GLN 32 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1gxhA1 GLN 32 HG2 -0.03 0.07 -0.23 -0.04 2.40 2.17 1gxhA1 GLN 32 HG3 -0.01 -0.35 -0.10 -0.04 2.39 1.89 1gxhA1 GLN 32 HE21 -0.04 0.15 0.06 -0.04 6.97 7.10 1gxhA1 GLN 32 HE22 -0.02 0.10 0.01 -0.04 7.69 7.75 1gxhA1 ASP 33 H 0.01 0.60 0.10 -0.55 8.40 8.56 1gxhA1 ASP 33 HA 0.04 0.05 0.49 -0.75 4.63 4.46 1gxhA1 ASP 33 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1gxhA1 ASP 33 HB3 0.02 0.12 0.11 -0.04 2.70 2.91 1gxhA1 ASP 34 H 0.02 0.30 -0.48 -0.55 8.40 7.70 1gxhA1 ASP 34 HA 0.04 0.05 0.35 -0.75 4.63 4.32 1gxhA1 ASP 34 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1gxhA1 ASP 34 HB3 0.01 -0.00 0.26 -0.04 2.70 2.93 1gxhA1 ASN 35 H 0.01 0.49 -0.15 -0.55 8.53 8.33 1gxhA1 ASN 35 HA 0.09 -0.02 0.49 -0.75 4.76 4.57 1gxhA1 ASN 35 HB2 -0.05 0.01 0.13 -0.04 2.88 2.93 1gxhA1 ASN 35 HB3 -0.04 0.16 0.15 -0.04 2.79 3.01 1gxhA1 ASN 35 HD21 -0.08 0.13 -0.33 -0.04 7.03 6.70 1gxhA1 ASN 35 HD22 -0.33 -0.05 -0.23 -0.04 7.74 7.09 1gxhA1 LEU 36 H 0.05 0.42 -0.41 -0.55 8.37 7.88 1gxhA1 LEU 36 HA 0.15 -0.01 0.20 -0.75 4.35 3.93 1gxhA1 LEU 36 HB2 0.07 0.05 0.26 -0.04 1.64 1.98 1gxhA1 LEU 36 HB3 0.11 -0.02 0.06 -0.04 1.64 1.74 1gxhA1 LEU 36 HG -0.01 0.04 -0.03 -0.04 1.64 1.60 1gxhA1 LEU 36 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.85 1gxhA1 LEU 36 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1gxhA1 GLU 37 H 0.10 0.52 -0.14 -0.55 8.60 8.53 1gxhA1 GLU 37 HA 0.07 0.04 0.55 -0.75 4.29 4.19 1gxhA1 GLU 37 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 1gxhA1 GLU 37 HB3 0.11 0.10 0.14 -0.04 1.99 2.29 1gxhA1 GLU 37 HG2 0.05 -0.01 0.04 -0.04 2.34 2.39 1gxhA1 GLU 37 HG3 0.07 0.01 0.00 -0.04 2.34 2.38 1gxhA1 HIS 38 H 0.22 0.41 -0.21 -0.55 8.41 8.29 1gxhA1 HIS 38 HA 0.12 0.00 0.27 -0.75 4.63 4.26 1gxhA1 HIS 38 HB2 0.10 0.13 0.16 -0.04 3.26 3.61 1gxhA1 HIS 38 HB3 0.12 0.07 0.17 -0.04 3.20 3.52 1gxhA1 HIS 38 HD2 0.30 -0.00 -0.11 -0.04 6.97 7.11 1gxhA1 HIS 38 HE1 0.15 0.15 -0.12 -0.04 7.75 7.89 1gxhA1 PHE 39 H 0.28 0.86 -0.09 -0.55 8.34 8.84 1gxhA1 PHE 39 HA 0.12 -0.06 0.38 -0.75 4.62 4.31 1gxhA1 PHE 39 HB2 -0.07 -0.02 -0.03 -0.04 3.15 2.99 1gxhA1 PHE 39 HB3 -0.02 0.14 0.02 -0.04 3.06 3.16 1gxhA1 PHE 39 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.09 1gxhA1 PHE 39 HE2 -0.04 -0.03 -0.25 -0.04 7.38 7.03 1gxhA1 PHE 39 HZ -0.15 -0.02 -0.13 -0.04 7.32 6.98 1gxhA1 ILE 40 H 0.05 0.44 -0.32 -0.55 8.25 7.87 1gxhA1 ILE 40 HA -0.24 0.09 0.83 -0.75 4.18 4.10 1gxhA1 ILE 40 HB -0.01 0.15 0.24 -0.04 1.89 2.23 1gxhA1 ILE 40 HG12 -0.03 0.00 0.01 -0.04 1.49 1.43 1gxhA1 ILE 40 HG13 -0.12 0.02 0.04 -0.04 1.21 1.11 1gxhA1 ILE 40 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1gxhA1 ILE 40 HD13 0.02 -0.05 0.01 -0.04 0.88 0.82 1gxhA1 SER 41 H -0.03 0.56 0.05 -0.55 8.46 8.50 1gxhA1 SER 41 HA -0.04 0.01 -0.00 -0.75 4.49 3.70 1gxhA1 SER 41 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1gxhA1 SER 41 HB3 -0.13 -0.01 0.08 -0.04 3.93 3.82 1gxhA1 VAL 42 H -0.20 0.44 0.11 -0.55 8.24 8.04 1gxhA1 VAL 42 HA -0.00 0.03 0.38 -0.75 4.13 3.79 1gxhA1 VAL 42 HB 0.08 -0.10 -0.24 -0.04 2.12 1.82 1gxhA1 VAL 42 HG13 0.18 -0.00 -0.25 -0.04 0.97 0.86 1gxhA1 VAL 42 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1gxhA1 THR 43 H -0.08 0.18 -0.39 -0.55 8.28 7.43 1gxhA1 THR 43 HA -0.13 0.01 0.30 -0.75 4.39 3.82 1gxhA1 THR 43 HB -0.28 -0.06 0.11 -0.04 4.32 4.05 1gxhA1 THR 43 HG23 -0.14 -0.02 0.06 -0.04 1.22 1.08 1gxhA1 GLU 44 H -0.11 0.62 -0.10 -0.55 8.60 8.46 1gxhA1 GLU 44 HA -0.08 0.03 0.23 -0.75 4.29 3.72 1gxhA1 GLU 44 HB2 0.25 0.16 0.23 -0.04 2.09 2.70 1gxhA1 GLU 44 HB3 0.14 -0.07 0.18 -0.04 1.99 2.20 1gxhA1 GLU 44 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1gxhA1 GLU 44 HG3 0.03 0.07 -0.29 -0.04 2.34 2.11 1gxhA1 HIS 45 H -0.38 -0.02 -0.58 -0.55 8.41 6.88 1gxhA1 HIS 45 HA -2.63 0.15 0.34 -0.75 4.63 1.73 1gxhA1 HIS 45 HB2 -0.74 0.09 0.06 -0.04 3.26 2.62 1gxhA1 HIS 45 HB3 -0.69 -0.02 0.14 -0.04 3.20 2.60 1gxhA1 HIS 45 HD2 -0.55 -0.28 -0.45 -0.04 6.97 5.64 1gxhA1 HIS 45 HE1 -0.01 0.00 0.02 -0.04 7.75 7.71 1gxhA1 PRO 46 HA -0.17 0.10 0.08 -0.51 4.44 3.95 1gxhA1 PRO 46 HB2 -0.05 -0.00 -0.01 -0.04 2.28 2.18 1gxhA1 PRO 46 HB3 -0.05 0.07 0.11 -0.04 2.02 2.12 1gxhA1 PRO 46 HG2 -0.16 -0.06 0.12 -0.04 2.03 1.89 1gxhA1 PRO 46 HG3 0.13 0.09 0.12 -0.04 2.03 2.32 1gxhA1 PRO 46 HD2 -1.99 0.02 0.24 -0.04 3.68 1.91 1gxhA1 PRO 46 HD3 -0.65 0.45 0.38 -0.04 3.65 3.80 1gxhA1 SER 47 H -0.08 0.12 -0.10 -0.55 8.46 7.87 1gxhA1 SER 47 HA 0.02 0.09 0.41 -0.75 4.49 4.26 1gxhA1 SER 47 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 1gxhA1 SER 47 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 1gxhA1 GLY 48 H -0.14 0.52 -0.37 -0.55 8.43 7.89 1gxhA1 GLY 48 HA2 -0.14 0.01 0.38 -0.51 4.01 3.75 1gxhA1 GLY 48 HA3 -0.54 0.17 0.24 -0.51 4.01 3.37 1gxhA1 SER 49 H 0.08 0.22 0.16 -0.55 8.46 8.37 1gxhA1 SER 49 HA 0.23 0.02 0.25 -0.75 4.49 4.24 1gxhA1 SER 49 HB2 0.18 0.08 -0.01 -0.04 3.95 4.16 1gxhA1 SER 49 HB3 0.29 -0.01 0.07 -0.04 3.93 4.25 1gxhA1 ASP 50 H 0.05 0.57 -0.61 -0.55 8.40 7.87 1gxhA1 ASP 50 HA 0.09 0.02 0.45 -0.75 4.63 4.43 1gxhA1 ASP 50 HB2 0.15 0.12 0.10 -0.04 2.71 3.04 1gxhA1 ASP 50 HB3 0.04 -0.04 -0.09 -0.04 2.70 2.57 1gxhA1 LEU 51 H -0.02 0.57 -0.21 -0.55 8.37 8.17 1gxhA1 LEU 51 HA -0.01 -0.01 0.18 -0.75 4.35 3.76 1gxhA1 LEU 51 HB2 0.13 0.10 -0.06 -0.04 1.64 1.76 1gxhA1 LEU 51 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 1gxhA1 LEU 51 HG -0.35 0.04 -0.04 -0.04 1.64 1.25 1gxhA1 LEU 51 HD13 -0.56 0.01 -0.06 -0.04 0.93 0.28 1gxhA1 LEU 51 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1gxhA1 ILE 52 H -0.11 0.26 -0.74 -0.55 8.25 7.10 1gxhA1 ILE 52 HA -0.28 0.09 0.63 -0.75 4.18 3.86 1gxhA1 ILE 52 HB -0.44 0.10 0.09 -0.04 1.89 1.60 1gxhA1 ILE 52 HG12 -0.44 0.02 -0.07 -0.04 1.49 0.95 1gxhA1 ILE 52 HG13 -0.26 -0.08 -0.28 -0.04 1.21 0.55 1gxhA1 ILE 52 HG23 -1.02 -0.01 -0.09 -0.04 0.93 -0.23 1gxhA1 ILE 52 HD13 -0.90 -0.02 -0.08 -0.04 0.88 -0.16 1gxhA1 TYR 53 H -0.24 0.35 0.07 -0.55 8.29 7.92 1gxhA1 TYR 53 HA -0.22 0.16 0.76 -0.75 4.56 4.50 1gxhA1 TYR 53 HB2 -0.81 0.03 0.02 -0.04 3.06 2.26 1gxhA1 TYR 53 HB3 -0.77 -0.02 0.01 -0.04 2.98 2.17 1gxhA1 TYR 53 HD2 -0.17 0.03 -0.04 -0.04 7.15 6.93 1gxhA1 TYR 53 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 1gxhA1 TYR 54 H -0.10 0.51 0.08 -0.55 8.29 8.23 1gxhA1 TYR 54 HA 0.06 0.16 0.78 -0.75 4.56 4.79 1gxhA1 TYR 54 HB2 0.05 -0.05 0.20 -0.04 3.06 3.22 1gxhA1 TYR 54 HB3 0.04 -0.00 0.13 -0.04 2.98 3.12 1gxhA1 TYR 54 HD2 0.06 0.06 -0.03 -0.04 7.15 7.21 1gxhA1 TYR 54 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.77 1gxhA1 PRO 55 HA 0.04 -0.01 0.03 -0.51 4.44 3.99 1gxhA1 PRO 55 HB2 0.01 -0.04 -0.17 -0.04 2.28 2.05 1gxhA1 PRO 55 HB3 -0.02 0.14 -0.12 -0.04 2.02 1.98 1gxhA1 PRO 55 HG2 0.03 0.09 -0.12 -0.04 2.03 1.99 1gxhA1 PRO 55 HG3 -0.00 0.03 -0.13 -0.04 2.03 1.88 1gxhA1 PRO 55 HD2 0.08 0.13 -0.11 -0.04 3.68 3.74 1gxhA1 PRO 55 HD3 0.00 0.07 -0.51 -0.04 3.65 3.17 1gxhA1 GLU 56 H 0.04 0.02 0.07 -0.55 8.60 8.19 1gxhA1 GLU 56 HA 0.05 0.18 0.52 -0.75 4.29 4.30 1gxhA1 GLU 56 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 1gxhA1 GLU 56 HB3 0.05 -0.24 0.08 -0.04 1.99 1.83 1gxhA1 GLU 56 HG2 0.07 0.13 0.08 -0.04 2.34 2.57 1gxhA1 GLU 56 HG3 0.07 0.05 0.06 -0.04 2.34 2.49 1gxhA1 GLY 57 H 0.04 -0.02 0.22 -0.55 8.43 8.12 1gxhA1 GLY 57 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1gxhA1 GLY 57 HA3 0.03 0.33 0.77 -0.51 4.01 4.62 1gxhA1 ASN 58 H 0.04 -0.12 0.11 -0.55 8.53 8.01 1gxhA1 ASN 58 HA 0.03 0.15 0.66 -0.75 4.76 4.84 1gxhA1 ASN 58 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 1gxhA1 ASN 58 HB3 0.05 -0.04 0.04 -0.04 2.79 2.79 1gxhA1 ASN 58 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.99 1gxhA1 ASN 58 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 1gxhA1 ASN 59 H 0.03 0.04 -0.68 -0.55 8.53 7.37 1gxhA1 ASN 59 HA 0.01 0.06 0.57 -0.75 4.76 4.65 1gxhA1 ASN 59 HB2 0.03 -0.04 -0.20 -0.04 2.88 2.62 1gxhA1 ASN 59 HB3 0.02 0.08 -0.15 -0.04 2.79 2.70 1gxhA1 ASN 59 HD21 0.01 -0.32 0.03 -0.04 7.03 6.71 1gxhA1 ASN 59 HD22 -0.02 0.61 0.08 -0.04 7.74 8.36 1gxhA1 ASP 60 H -0.01 0.12 -0.04 -0.55 8.40 7.93 1gxhA1 ASP 60 HA -0.01 0.10 0.32 -0.75 4.63 4.28 1gxhA1 ASP 60 HB2 0.01 0.12 0.24 -0.04 2.71 3.03 1gxhA1 ASP 60 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 1gxhA1 GLY 61 H -0.00 0.21 -0.25 -0.55 8.43 7.83 1gxhA1 GLY 61 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 1gxhA1 GLY 61 HA3 -0.01 0.10 -0.04 -0.51 4.01 3.55 1gxhA1 SER 62 H -0.02 0.14 -0.02 -0.55 8.46 8.02 1gxhA1 SER 62 HA -0.03 0.24 0.56 -0.75 4.49 4.51 1gxhA1 SER 62 HB2 -0.01 -0.04 -0.25 -0.04 3.95 3.61 1gxhA1 SER 62 HB3 -0.01 -0.34 -0.06 -0.04 3.93 3.47 1gxhA1 PRO 63 HA -0.09 0.16 0.37 -0.51 4.44 4.37 1gxhA1 PRO 63 HB2 -0.10 -0.01 -0.05 -0.04 2.28 2.08 1gxhA1 PRO 63 HB3 -0.11 0.16 0.06 -0.04 2.02 2.09 1gxhA1 PRO 63 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 1gxhA1 PRO 63 HG3 -0.07 0.11 0.06 -0.04 2.03 2.10 1gxhA1 PRO 63 HD2 -0.04 0.13 0.25 -0.04 3.68 3.98 1gxhA1 PRO 63 HD3 -0.06 0.26 0.18 -0.04 3.65 3.99 1gxhA1 GLU 64 H -0.02 0.15 -0.51 -0.55 8.60 7.67 1gxhA1 GLU 64 HA 0.02 0.06 0.39 -0.75 4.29 4.01 1gxhA1 GLU 64 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 1gxhA1 GLU 64 HB3 0.02 0.06 -0.03 -0.04 1.99 2.00 1gxhA1 GLU 64 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1gxhA1 GLU 64 HG3 -0.00 0.09 -0.00 -0.04 2.34 2.39 1gxhA1 ALA 65 H 0.01 0.27 -0.24 -0.55 8.40 7.89 1gxhA1 ALA 65 HA 0.04 0.08 0.42 -0.75 4.34 4.13 1gxhA1 ALA 65 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1gxhA1 VAL 66 H 0.01 0.32 -0.52 -0.55 8.24 7.50 1gxhA1 VAL 66 HA 0.07 0.09 0.69 -0.75 4.13 4.22 1gxhA1 VAL 66 HB -0.02 0.12 0.09 -0.04 2.12 2.27 1gxhA1 VAL 66 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 1gxhA1 VAL 66 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 1gxhA1 ILE 67 H 0.09 0.33 -0.05 -0.55 8.25 8.08 1gxhA1 ILE 67 HA 0.40 0.04 0.39 -0.75 4.18 4.26 1gxhA1 ILE 67 HB 0.10 0.05 0.23 -0.04 1.89 2.22 1gxhA1 ILE 67 HG12 0.01 0.03 0.04 -0.04 1.49 1.52 1gxhA1 ILE 67 HG13 0.21 -0.03 0.05 -0.04 1.21 1.39 1gxhA1 ILE 67 HG23 0.19 -0.01 -0.07 -0.04 0.93 1.01 1gxhA1 ILE 67 HD13 0.09 0.04 -0.11 -0.04 0.88 0.86 1gxhA1 LYS 68 H 0.12 0.63 -0.11 -0.55 8.42 8.51 1gxhA1 LYS 68 HA 0.11 0.01 0.53 -0.75 4.32 4.22 1gxhA1 LYS 68 HB2 0.08 0.07 0.13 -0.04 1.87 2.11 1gxhA1 LYS 68 HB3 0.08 -0.00 -0.02 -0.04 1.79 1.80 1gxhA1 LYS 68 HG2 0.08 -0.04 0.05 -0.04 1.46 1.50 1gxhA1 LYS 68 HG3 0.06 0.05 -0.07 -0.04 1.46 1.46 1gxhA1 LYS 68 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 1gxhA1 LYS 68 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 1gxhA1 LYS 68 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 1gxhA1 LYS 68 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1gxhA1 GLU 69 H 0.12 0.48 -0.22 -0.55 8.60 8.43 1gxhA1 GLU 69 HA 0.15 -0.04 0.08 -0.75 4.29 3.73 1gxhA1 GLU 69 HB2 0.09 0.19 0.30 -0.04 2.09 2.62 1gxhA1 GLU 69 HB3 0.07 0.01 0.06 -0.04 1.99 2.09 1gxhA1 GLU 69 HG2 0.08 -0.04 0.03 -0.04 2.34 2.36 1gxhA1 GLU 69 HG3 0.14 -0.03 0.06 -0.04 2.34 2.46 1gxhA1 ILE 70 H 0.20 0.34 -0.60 -0.55 8.25 7.64 1gxhA1 ILE 70 HA 0.22 0.04 0.49 -0.75 4.18 4.19 1gxhA1 ILE 70 HB 0.31 0.09 0.21 -0.04 1.89 2.46 1gxhA1 ILE 70 HG12 0.50 0.01 -0.08 -0.04 1.49 1.88 1gxhA1 ILE 70 HG13 0.38 -0.04 0.00 -0.04 1.21 1.51 1gxhA1 ILE 70 HG23 -0.22 -0.01 -0.07 -0.04 0.93 0.58 1gxhA1 ILE 70 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.83 1gxhA1 LYS 71 H 0.12 0.66 0.13 -0.55 8.42 8.78 1gxhA1 LYS 71 HA -0.14 -0.04 0.47 -0.75 4.32 3.85 1gxhA1 LYS 71 HB2 0.09 0.10 0.24 -0.04 1.87 2.27 1gxhA1 LYS 71 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 1gxhA1 LYS 71 HG2 0.12 -0.08 0.08 -0.04 1.46 1.54 1gxhA1 LYS 71 HG3 0.23 0.06 0.17 -0.04 1.46 1.88 1gxhA1 LYS 71 HD2 0.32 -0.11 -0.08 -0.04 1.69 1.77 1gxhA1 LYS 71 HD3 0.18 0.02 -0.14 -0.04 1.68 1.70 1gxhA1 LYS 71 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 1gxhA1 LYS 71 HE3 0.09 0.03 0.00 -0.04 2.99 3.08 1gxhA1 GLU 72 H 0.11 0.74 -0.11 -0.55 8.60 8.79 1gxhA1 GLU 72 HA 0.03 0.03 0.25 -0.75 4.29 3.84 1gxhA1 GLU 72 HB2 0.10 0.12 -0.14 -0.04 2.09 2.14 1gxhA1 GLU 72 HB3 0.12 0.02 -0.02 -0.04 1.99 2.07 1gxhA1 GLU 72 HG2 0.06 -0.02 -0.05 -0.04 2.34 2.28 1gxhA1 GLU 72 HG3 0.03 0.01 0.00 -0.04 2.34 2.35 1gxhA1 TRP 73 H 0.31 0.53 -0.07 -0.55 7.97 8.18 1gxhA1 TRP 73 HA -0.04 -0.04 0.47 -0.75 4.62 4.25 1gxhA1 TRP 73 HB2 0.11 -0.02 0.22 -0.04 3.23 3.50 1gxhA1 TRP 73 HB3 0.10 0.10 0.26 -0.04 3.23 3.65 1gxhA1 TRP 73 HD1 -0.23 -0.04 0.05 -0.04 7.22 6.97 1gxhA1 TRP 73 HE1 -0.29 -0.03 0.05 -0.04 10.20 9.89 1gxhA1 TRP 73 HE3 -0.09 0.05 -0.13 -0.04 7.59 7.38 1gxhA1 TRP 73 HZ2 -0.16 -0.03 0.06 -0.04 7.44 7.27 1gxhA1 TRP 73 HZ3 -0.10 0.18 -0.05 -0.04 7.13 7.12 1gxhA1 TRP 73 HH2 -0.10 0.04 -0.06 -0.04 7.19 7.03 1gxhA1 ARG 74 H 0.23 0.71 -0.15 -0.55 8.46 8.70 1gxhA1 ARG 74 HA -0.31 0.01 0.35 -0.75 4.34 3.63 1gxhA1 ARG 74 HB2 -0.06 0.03 0.06 -0.04 1.90 1.88 1gxhA1 ARG 74 HB3 -0.09 0.08 -0.34 -0.04 1.80 1.41 1gxhA1 ARG 74 HG2 0.38 0.00 0.09 -0.04 1.67 2.11 1gxhA1 ARG 74 HG3 -0.08 -0.17 -0.08 -0.04 1.67 1.29 1gxhA1 ARG 74 HD2 0.35 -0.07 0.01 -0.04 3.22 3.47 1gxhA1 ARG 74 HD3 0.28 0.20 0.12 -0.04 3.22 3.78 1gxhA1 ALA 75 H -0.08 0.65 -0.04 -0.55 8.40 8.38 1gxhA1 ALA 75 HA -0.12 0.13 0.26 -0.75 4.34 3.85 1gxhA1 ALA 75 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.38 1gxhA1 ALA 76 H -0.17 0.65 -0.10 -0.55 8.40 8.24 1gxhA1 ALA 76 HA -0.13 -0.02 0.51 -0.75 4.34 3.95 1gxhA1 ALA 76 HB3 -0.18 -0.01 0.12 -0.04 1.41 1.29 1gxhA1 ASN 77 H -0.60 0.69 -0.03 -0.55 8.53 8.03 1gxhA1 ASN 77 HA -0.37 -0.01 0.53 -0.75 4.76 4.16 1gxhA1 ASN 77 HB2 -1.22 0.17 0.18 -0.04 2.88 1.97 1gxhA1 ASN 77 HB3 -0.69 -0.08 0.17 -0.04 2.79 2.15 1gxhA1 ASN 77 HD21 -1.78 0.51 0.17 -0.04 7.03 5.89 1gxhA1 ASN 77 HD22 -1.15 -0.13 0.04 -0.04 7.74 6.46 1gxhA1 GLY 78 H -0.22 0.34 -0.85 -0.55 8.43 7.15 1gxhA1 GLY 78 HA2 -0.13 -0.05 0.37 -0.51 4.01 3.69 1gxhA1 GLY 78 HA3 -0.12 0.03 0.31 -0.51 4.01 3.72 1gxhA1 LYS 79 H -0.21 0.72 -0.15 -0.55 8.42 8.22 1gxhA1 LYS 79 HA -0.09 0.05 0.66 -0.75 4.32 4.18 1gxhA1 LYS 79 HB2 -0.16 -0.06 -0.01 -0.04 1.87 1.59 1gxhA1 LYS 79 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.70 1gxhA1 LYS 79 HG2 -0.20 0.13 -0.19 -0.04 1.46 1.16 1gxhA1 LYS 79 HG3 -0.42 -0.02 -0.02 -0.04 1.46 0.97 1gxhA1 LYS 79 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1gxhA1 LYS 79 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 1gxhA1 LYS 79 HE2 -0.03 -0.04 0.05 -0.04 2.99 2.92 1gxhA1 LYS 79 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.93 1gxhA1 SER 80 H -0.06 0.08 0.12 -0.55 8.46 8.06 1gxhA1 SER 80 HA -0.06 0.03 0.51 -0.75 4.49 4.21 1gxhA1 SER 80 HB2 -0.04 0.15 0.01 -0.04 3.95 4.03 1gxhA1 SER 80 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 1gxhA1 GLY 81 H -0.09 0.08 0.10 -0.55 8.43 7.97 1gxhA1 GLY 81 HA2 -0.27 -0.03 0.35 -0.51 4.01 3.54 1gxhA1 GLY 81 HA3 -0.41 0.09 0.54 -0.51 4.01 3.73 1gxhA1 PHE 82 H -0.85 -0.01 -0.00 -0.55 8.34 6.92 1gxhA1 PHE 82 HA 0.03 0.38 0.47 -0.75 4.62 4.74 1gxhA1 PHE 82 HB2 0.05 -0.20 -0.10 -0.04 3.15 2.86 1gxhA1 PHE 82 HB3 0.08 0.08 -0.40 -0.04 3.06 2.78 1gxhA1 PHE 82 HD2 -0.11 0.06 -0.04 -0.04 7.28 7.15 1gxhA1 PHE 82 HE2 -0.48 0.02 0.01 -0.04 7.38 6.88 1gxhA1 PHE 82 HZ 0.08 0.03 0.08 -0.04 7.32 7.47 1gxhA1 LYS 83 H 0.24 0.28 0.19 -0.55 8.42 8.57 1gxhA1 LYS 83 HA 0.09 0.14 0.37 -0.75 4.32 4.17 1gxhA1 LYS 83 HB2 0.12 0.17 0.32 -0.04 1.87 2.44 1gxhA1 LYS 83 HB3 0.10 -0.23 0.03 -0.04 1.79 1.64 1gxhA1 LYS 83 HG2 0.05 -0.11 -0.08 -0.04 1.46 1.28 1gxhA1 LYS 83 HG3 0.05 0.11 -0.24 -0.04 1.46 1.34 1gxhA1 LYS 83 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1gxhA1 LYS 83 HD3 0.06 0.11 0.08 -0.04 1.68 1.89 1gxhA1 LYS 83 HE2 0.08 0.00 -0.23 -0.04 2.99 2.80 1gxhA1 LYS 83 HE3 0.04 -0.14 -0.05 -0.04 2.99 2.80 1gxhA1 GLN 84 H 0.05 0.55 0.25 -0.55 8.47 8.77 1gxhA1 GLN 84 HA 0.05 0.05 0.69 -0.75 4.36 4.39 1gxhA1 GLN 84 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1gxhA1 GLN 84 HB3 0.03 -0.00 0.15 -0.04 2.02 2.15 1gxhA1 GLN 84 HG2 0.03 0.10 0.06 -0.04 2.40 2.55 1gxhA1 GLN 84 HG3 0.03 -0.03 0.07 -0.04 2.39 2.41 1gxhA1 GLN 84 HE21 0.02 0.60 -0.10 -0.04 6.97 7.44 1gxhA1 GLN 84 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.54 1gxhA1 GLY 85 H 0.04 0.16 -0.01 -0.55 8.43 8.07 1gxhA1 GLY 85 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 1gxhA1 GLY 85 HA3 0.02 0.17 0.48 -0.51 4.01 4.18