============================================================================= 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 5.197 4.272 -2.888 -99.200 -91.000 PHE 15 1.000 0.736 1.720 -1.542 -99.200 -91.000 HIS 38 0.900 7.193 3.268 2.176 -99.200 -91.000 PHE 39 1.000 -0.430 -1.679 3.257 -99.200 -91.000 HIS 45 0.900 -6.480 2.307 5.902 -99.200 -91.000 TYR 53 0.840 -0.242 -9.913 7.417 -99.200 -91.000 TYR 54 0.840 -5.452 -10.191 11.139 -99.200 -91.000 TRP 73 1.040 -8.465 5.816 5.733 -99.200 -91.000 TRP6 73 1.020 -6.521 7.169 6.068 -99.200 -91.000 PHE 82 1.000 -2.388 4.873 -4.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxhA11 MET 1 H 0.00 0.00 0.03 -0.55 8.47 7.96 1gxhA11 MET 1 HA -0.00 -0.11 0.23 -0.75 4.52 3.88 1gxhA11 MET 1 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 1gxhA11 MET 1 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1gxhA11 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 1gxhA11 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1gxhA11 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1gxhA11 GLU 2 H -0.00 0.11 0.08 -0.55 8.60 8.24 1gxhA11 GLU 2 HA -0.00 0.12 0.52 -0.75 4.29 4.17 1gxhA11 GLU 2 HB2 0.01 0.04 0.03 -0.04 2.09 2.14 1gxhA11 GLU 2 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 1gxhA11 GLU 2 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 1gxhA11 GLU 2 HG3 0.01 0.01 -0.09 -0.04 2.34 2.24 1gxhA11 LEU 3 H -0.01 0.08 0.08 -0.55 8.37 7.97 1gxhA11 LEU 3 HA -0.05 0.08 0.49 -0.75 4.35 4.11 1gxhA11 LEU 3 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 1gxhA11 LEU 3 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1gxhA11 LEU 3 HG -0.09 -0.01 0.04 -0.04 1.64 1.55 1gxhA11 LEU 3 HD13 -0.46 0.01 -0.00 -0.04 0.93 0.43 1gxhA11 LEU 3 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 1gxhA11 LYS 4 H -0.21 0.08 0.10 -0.55 8.42 7.83 1gxhA11 LYS 4 HA -0.15 -0.01 0.56 -0.75 4.32 3.96 1gxhA11 LYS 4 HB2 -1.50 -0.00 0.09 -0.04 1.87 0.41 1gxhA11 LYS 4 HB3 -0.97 0.01 -0.07 -0.04 1.79 0.71 1gxhA11 LYS 4 HG2 -0.65 -0.02 -0.07 -0.04 1.46 0.68 1gxhA11 LYS 4 HG3 -0.35 0.00 -0.27 -0.04 1.46 0.80 1gxhA11 LYS 4 HD2 -0.15 0.03 0.03 -0.04 1.69 1.55 1gxhA11 LYS 4 HD3 -0.20 -0.00 0.02 -0.04 1.68 1.45 1gxhA11 LYS 4 HE2 -0.08 0.04 0.00 -0.04 2.99 2.91 1gxhA11 LYS 4 HE3 -0.11 -0.03 -0.00 -0.04 2.99 2.80 1gxhA11 ASN 5 H -0.01 0.13 0.19 -0.55 8.53 8.30 1gxhA11 ASN 5 HA 0.09 0.13 0.11 -0.75 4.76 4.33 1gxhA11 ASN 5 HB2 0.04 -0.05 0.04 -0.04 2.88 2.87 1gxhA11 ASN 5 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 1gxhA11 ASN 5 HD21 -0.01 -0.09 0.11 -0.04 7.03 7.00 1gxhA11 ASN 5 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1gxhA11 SER 6 H 0.21 0.13 -0.56 -0.55 8.46 7.70 1gxhA11 SER 6 HA 0.15 0.13 0.49 -0.75 4.49 4.50 1gxhA11 SER 6 HB2 0.08 -0.12 -0.37 -0.04 3.95 3.50 1gxhA11 SER 6 HB3 0.07 -0.04 0.01 -0.04 3.93 3.92 1gxhA11 ILE 7 H 0.06 0.58 0.16 -0.55 8.25 8.51 1gxhA11 ILE 7 HA 0.16 -0.02 0.17 -0.75 4.18 3.74 1gxhA11 ILE 7 HB -0.08 0.21 0.13 -0.04 1.89 2.12 1gxhA11 ILE 7 HG12 -0.20 -0.09 -0.43 -0.04 1.49 0.72 1gxhA11 ILE 7 HG13 -0.27 0.11 -0.06 -0.04 1.21 0.94 1gxhA11 ILE 7 HG23 -0.37 0.05 -0.35 -0.04 0.93 0.22 1gxhA11 ILE 7 HD13 -0.85 -0.03 -0.05 -0.04 0.88 -0.10 1gxhA11 SER 8 H 0.08 0.10 -0.50 -0.55 8.46 7.59 1gxhA11 SER 8 HA 0.10 0.12 0.21 -0.75 4.49 4.16 1gxhA11 SER 8 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.91 1gxhA11 SER 8 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.81 1gxhA11 ASP 9 H 0.14 0.46 -0.47 -0.55 8.40 7.98 1gxhA11 ASP 9 HA 0.03 0.14 0.74 -0.75 4.63 4.79 1gxhA11 ASP 9 HB2 0.03 -0.02 0.10 -0.04 2.71 2.77 1gxhA11 ASP 9 HB3 -0.09 -0.01 0.03 -0.04 2.70 2.59 1gxhA11 TYR 10 H 0.32 0.33 -0.27 -0.55 8.29 8.12 1gxhA11 TYR 10 HA 0.12 -0.00 0.12 -0.75 4.56 4.05 1gxhA11 TYR 10 HB2 0.20 0.13 0.13 -0.04 3.06 3.47 1gxhA11 TYR 10 HB3 0.24 -0.05 0.15 -0.04 2.98 3.28 1gxhA11 TYR 10 HD2 0.25 -0.02 -0.42 -0.04 7.15 6.92 1gxhA11 TYR 10 HE2 0.38 0.15 -0.10 -0.04 6.85 7.23 1gxhA11 THR 11 H 0.10 0.58 0.40 -0.55 8.28 8.81 1gxhA11 THR 11 HA 0.04 0.08 0.49 -0.75 4.39 4.25 1gxhA11 THR 11 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1gxhA11 THR 11 HG23 0.03 0.07 0.12 -0.04 1.22 1.40 1gxhA11 GLU 12 H -0.12 0.62 0.22 -0.55 8.60 8.77 1gxhA11 GLU 12 HA -0.80 0.10 0.34 -0.75 4.29 3.18 1gxhA11 GLU 12 HB2 -0.07 -0.00 0.16 -0.04 2.09 2.13 1gxhA11 GLU 12 HB3 -0.11 -0.00 0.09 -0.04 1.99 1.93 1gxhA11 GLU 12 HG2 -0.44 0.00 0.12 -0.04 2.34 1.99 1gxhA11 GLU 12 HG3 0.01 0.07 0.15 -0.04 2.34 2.53 1gxhA11 THR 13 H -0.06 0.03 -0.54 -0.55 8.28 7.17 1gxhA11 THR 13 HA -0.03 0.12 0.69 -0.75 4.39 4.42 1gxhA11 THR 13 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 1gxhA11 THR 13 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1gxhA11 GLU 14 H 0.03 0.21 -0.07 -0.55 8.60 8.22 1gxhA11 GLU 14 HA 0.07 0.06 0.50 -0.75 4.29 4.17 1gxhA11 GLU 14 HB2 0.15 0.03 0.04 -0.04 2.09 2.26 1gxhA11 GLU 14 HB3 0.11 -0.00 -0.00 -0.04 1.99 2.06 1gxhA11 GLU 14 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1gxhA11 GLU 14 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1gxhA11 PHE 15 H 0.17 0.65 -0.25 -0.55 8.34 8.35 1gxhA11 PHE 15 HA 0.01 0.02 0.48 -0.75 4.62 4.38 1gxhA11 PHE 15 HB2 -0.16 0.24 0.07 -0.04 3.15 3.26 1gxhA11 PHE 15 HB3 -0.30 0.04 0.03 -0.04 3.06 2.79 1gxhA11 PHE 15 HD2 -0.38 -0.03 -0.04 -0.04 7.28 6.79 1gxhA11 PHE 15 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.26 1gxhA11 PHE 15 HZ 0.15 0.06 -0.02 -0.04 7.32 7.47 1gxhA11 LYS 16 H 0.01 0.30 -0.36 -0.55 8.42 7.81 1gxhA11 LYS 16 HA -0.09 -0.04 0.44 -0.75 4.32 3.88 1gxhA11 LYS 16 HB2 -0.03 0.13 0.31 -0.04 1.87 2.24 1gxhA11 LYS 16 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 1gxhA11 LYS 16 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 1gxhA11 LYS 16 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1gxhA11 LYS 16 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.53 1gxhA11 LYS 16 HD3 -0.02 0.04 0.09 -0.04 1.68 1.76 1gxhA11 LYS 16 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1gxhA11 LYS 16 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1gxhA11 LYS 17 H 0.01 0.48 -0.21 -0.55 8.42 8.13 1gxhA11 LYS 17 HA -0.04 -0.02 0.18 -0.75 4.32 3.70 1gxhA11 LYS 17 HB2 0.02 0.06 0.19 -0.04 1.87 2.10 1gxhA11 LYS 17 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 1gxhA11 LYS 17 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1gxhA11 LYS 17 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 1gxhA11 LYS 17 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.64 1gxhA11 LYS 17 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1gxhA11 LYS 17 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1gxhA11 LYS 17 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1gxhA11 ILE 18 H -0.05 0.41 -0.26 -0.55 8.25 7.80 1gxhA11 ILE 18 HA -0.08 0.04 0.63 -0.75 4.18 4.01 1gxhA11 ILE 18 HB -0.01 0.04 0.15 -0.04 1.89 2.03 1gxhA11 ILE 18 HG12 -0.09 -0.03 0.08 -0.04 1.49 1.42 1gxhA11 ILE 18 HG13 0.00 -0.01 0.06 -0.04 1.21 1.22 1gxhA11 ILE 18 HG23 -0.60 0.04 -0.01 -0.04 0.93 0.31 1gxhA11 ILE 18 HD13 0.10 -0.00 0.00 -0.04 0.88 0.94 1gxhA11 ILE 19 H -0.35 0.65 0.03 -0.55 8.25 8.03 1gxhA11 ILE 19 HA -0.44 -0.00 0.25 -0.75 4.18 3.23 1gxhA11 ILE 19 HB -0.26 0.06 0.08 -0.04 1.89 1.73 1gxhA11 ILE 19 HG12 -1.08 0.15 0.02 -0.04 1.49 0.54 1gxhA11 ILE 19 HG13 -0.41 -0.06 -0.10 -0.04 1.21 0.60 1gxhA11 ILE 19 HG23 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1gxhA11 ILE 19 HD13 -0.83 -0.01 -0.07 -0.04 0.88 -0.06 1gxhA11 GLU 20 H -0.14 0.74 -0.20 -0.55 8.60 8.46 1gxhA11 GLU 20 HA -0.11 0.03 0.55 -0.75 4.29 4.01 1gxhA11 GLU 20 HB2 -0.08 0.04 -0.02 -0.04 2.09 1.98 1gxhA11 GLU 20 HB3 -0.08 0.12 0.09 -0.04 1.99 2.09 1gxhA11 GLU 20 HG2 -0.06 -0.02 -0.19 -0.04 2.34 2.02 1gxhA11 GLU 20 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.18 1gxhA11 ASP 21 H -0.10 0.42 -0.09 -0.55 8.40 8.08 1gxhA11 ASP 21 HA -0.06 -0.04 0.42 -0.75 4.63 4.20 1gxhA11 ASP 21 HB2 -0.08 0.25 0.36 -0.04 2.71 3.21 1gxhA11 ASP 21 HB3 -0.08 -0.01 0.12 -0.04 2.70 2.69 1gxhA11 ILE 22 H -0.15 0.41 -0.24 -0.55 8.25 7.72 1gxhA11 ILE 22 HA -0.10 0.02 0.39 -0.75 4.18 3.73 1gxhA11 ILE 22 HB -0.21 0.03 -0.10 -0.04 1.89 1.57 1gxhA11 ILE 22 HG12 -0.27 0.09 0.01 -0.04 1.49 1.28 1gxhA11 ILE 22 HG13 -0.30 0.08 0.03 -0.04 1.21 0.98 1gxhA11 ILE 22 HG23 -0.15 0.01 0.01 -0.04 0.93 0.75 1gxhA11 ILE 22 HD13 -0.55 -0.02 -0.08 -0.04 0.88 0.19 1gxhA11 ILE 23 H -0.17 0.29 -0.10 -0.55 8.25 7.71 1gxhA11 ILE 23 HA -0.13 0.05 0.41 -0.75 4.18 3.76 1gxhA11 ILE 23 HB -0.12 0.03 0.26 -0.04 1.89 2.02 1gxhA11 ILE 23 HG12 -0.23 0.04 0.15 -0.04 1.49 1.40 1gxhA11 ILE 23 HG13 -0.16 -0.11 0.10 -0.04 1.21 1.00 1gxhA11 ILE 23 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1gxhA11 ILE 23 HD13 -0.18 -0.01 0.05 -0.04 0.88 0.71 1gxhA11 ASN 24 H -0.07 0.53 -0.13 -0.55 8.53 8.31 1gxhA11 ASN 24 HA -0.04 0.03 0.56 -0.75 4.76 4.55 1gxhA11 ASN 24 HB2 -0.05 0.12 0.12 -0.04 2.88 3.03 1gxhA11 ASN 24 HB3 -0.04 -0.08 -0.04 -0.04 2.79 2.59 1gxhA11 ASN 24 HD21 -0.06 0.52 -0.01 -0.04 7.03 7.45 1gxhA11 ASN 24 HD22 -0.05 -0.10 -0.04 -0.04 7.74 7.52 1gxhA11 CYS 25 H -0.06 0.26 -0.14 -0.55 8.50 8.01 1gxhA11 CYS 25 HA -0.05 0.05 0.35 -0.75 4.58 4.18 1gxhA11 CYS 25 HB2 -0.03 0.13 -0.55 -0.04 2.97 2.47 1gxhA11 CYS 25 HB3 -0.02 -0.10 0.13 -0.04 2.97 2.94 1gxhA11 GLU 26 H -0.04 0.11 0.01 -0.55 8.60 8.14 1gxhA11 GLU 26 HA -0.02 0.08 0.38 -0.75 4.29 3.98 1gxhA11 GLU 26 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 1gxhA11 GLU 26 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1gxhA11 GLU 26 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1gxhA11 GLU 26 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.34 1gxhA11 GLY 27 H -0.02 0.18 0.12 -0.55 8.43 8.16 1gxhA11 GLY 27 HA2 -0.02 0.13 0.78 -0.51 4.01 4.40 1gxhA11 GLY 27 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 1gxhA11 ASP 28 H -0.01 0.47 0.05 -0.55 8.40 8.36 1gxhA11 ASP 28 HA -0.01 0.13 0.66 -0.75 4.63 4.66 1gxhA11 ASP 28 HB2 -0.01 0.19 -0.24 -0.04 2.71 2.62 1gxhA11 ASP 28 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 1gxhA11 GLU 29 H -0.00 0.24 0.17 -0.55 8.60 8.46 1gxhA11 GLU 29 HA -0.00 0.14 0.42 -0.75 4.29 4.10 1gxhA11 GLU 29 HB2 0.00 0.07 0.12 -0.04 2.09 2.25 1gxhA11 GLU 29 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 1gxhA11 GLU 29 HG2 0.00 -0.00 -0.13 -0.04 2.34 2.17 1gxhA11 GLU 29 HG3 -0.00 0.09 0.02 -0.04 2.34 2.41 1gxhA11 LYS 30 H 0.00 0.11 -0.19 -0.55 8.42 7.78 1gxhA11 LYS 30 HA 0.01 0.10 0.44 -0.75 4.32 4.11 1gxhA11 LYS 30 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 1gxhA11 LYS 30 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 1gxhA11 LYS 30 HG2 0.00 0.06 0.03 -0.04 1.46 1.51 1gxhA11 LYS 30 HG3 0.00 -0.11 0.07 -0.04 1.46 1.38 1gxhA11 LYS 30 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1gxhA11 LYS 30 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 1gxhA11 LYS 30 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1gxhA11 LYS 30 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1gxhA11 LYS 31 H -0.00 0.19 -0.25 -0.55 8.42 7.81 1gxhA11 LYS 31 HA -0.00 0.04 0.50 -0.75 4.32 4.11 1gxhA11 LYS 31 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.89 1gxhA11 LYS 31 HB3 -0.02 0.17 0.09 -0.04 1.79 1.99 1gxhA11 LYS 31 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1gxhA11 LYS 31 HG3 -0.01 0.00 0.05 -0.04 1.46 1.45 1gxhA11 LYS 31 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1gxhA11 LYS 31 HD3 -0.02 0.12 -0.01 -0.04 1.68 1.73 1gxhA11 LYS 31 HE2 -0.02 -0.10 0.09 -0.04 2.99 2.92 1gxhA11 LYS 31 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1gxhA11 GLN 32 H -0.01 0.27 -0.25 -0.55 8.47 7.94 1gxhA11 GLN 32 HA -0.04 0.07 0.56 -0.75 4.36 4.20 1gxhA11 GLN 32 HB2 0.00 0.07 0.09 -0.04 2.15 2.28 1gxhA11 GLN 32 HB3 -0.04 0.02 0.07 -0.04 2.02 2.02 1gxhA11 GLN 32 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 1gxhA11 GLN 32 HG3 -0.02 0.06 -0.02 -0.04 2.39 2.37 1gxhA11 GLN 32 HE21 -0.02 0.13 -0.42 -0.04 6.97 6.61 1gxhA11 GLN 32 HE22 -0.03 0.45 -0.39 -0.04 7.69 7.67 1gxhA11 ASP 33 H 0.01 0.55 0.04 -0.55 8.40 8.45 1gxhA11 ASP 33 HA 0.04 0.04 0.53 -0.75 4.63 4.49 1gxhA11 ASP 33 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1gxhA11 ASP 33 HB3 0.02 0.11 0.13 -0.04 2.70 2.92 1gxhA11 ASP 34 H 0.02 0.58 -0.21 -0.55 8.40 8.24 1gxhA11 ASP 34 HA 0.04 0.02 0.38 -0.75 4.63 4.32 1gxhA11 ASP 34 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1gxhA11 ASP 34 HB3 0.01 0.05 0.29 -0.04 2.70 3.01 1gxhA11 ASN 35 H 0.01 0.60 -0.09 -0.55 8.53 8.50 1gxhA11 ASN 35 HA 0.09 -0.03 0.52 -0.75 4.76 4.58 1gxhA11 ASN 35 HB2 -0.05 -0.01 0.11 -0.04 2.88 2.89 1gxhA11 ASN 35 HB3 -0.05 0.17 0.14 -0.04 2.79 3.00 1gxhA11 ASN 35 HD21 -0.12 0.14 -0.40 -0.04 7.03 6.61 1gxhA11 ASN 35 HD22 -0.42 -0.05 -0.24 -0.04 7.74 7.00 1gxhA11 LEU 36 H 0.04 0.44 -0.45 -0.55 8.37 7.85 1gxhA11 LEU 36 HA 0.12 -0.01 0.27 -0.75 4.35 3.98 1gxhA11 LEU 36 HB2 0.06 0.07 0.28 -0.04 1.64 2.00 1gxhA11 LEU 36 HB3 0.10 -0.04 0.06 -0.04 1.64 1.72 1gxhA11 LEU 36 HG -0.06 0.10 -0.02 -0.04 1.64 1.63 1gxhA11 LEU 36 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1gxhA11 LEU 36 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1gxhA11 GLU 37 H 0.08 0.59 -0.09 -0.55 8.60 8.64 1gxhA11 GLU 37 HA 0.06 0.04 0.52 -0.75 4.29 4.15 1gxhA11 GLU 37 HB2 0.06 0.03 0.13 -0.04 2.09 2.27 1gxhA11 GLU 37 HB3 0.09 0.08 0.14 -0.04 1.99 2.25 1gxhA11 GLU 37 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 1gxhA11 GLU 37 HG3 0.05 0.00 0.01 -0.04 2.34 2.37 1gxhA11 HIS 38 H 0.19 0.48 -0.21 -0.55 8.41 8.32 1gxhA11 HIS 38 HA 0.08 -0.02 0.28 -0.75 4.63 4.22 1gxhA11 HIS 38 HB2 0.08 0.10 0.15 -0.04 3.26 3.55 1gxhA11 HIS 38 HB3 0.07 0.12 0.22 -0.04 3.20 3.56 1gxhA11 HIS 38 HD2 0.07 0.02 -0.11 -0.04 6.97 6.90 1gxhA11 HIS 38 HE1 0.25 0.13 -0.07 -0.04 7.75 8.02 1gxhA11 PHE 39 H 0.22 0.86 -0.09 -0.55 8.34 8.79 1gxhA11 PHE 39 HA 0.03 -0.06 0.34 -0.75 4.62 4.18 1gxhA11 PHE 39 HB2 -0.10 -0.02 0.01 -0.04 3.15 2.99 1gxhA11 PHE 39 HB3 -0.06 0.15 0.04 -0.04 3.06 3.16 1gxhA11 PHE 39 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.04 1gxhA11 PHE 39 HE2 -0.04 -0.03 -0.23 -0.04 7.38 7.04 1gxhA11 PHE 39 HZ -0.14 -0.02 -0.14 -0.04 7.32 6.98 1gxhA11 ILE 40 H 0.02 0.44 -0.38 -0.55 8.25 7.78 1gxhA11 ILE 40 HA -0.25 0.10 0.84 -0.75 4.18 4.12 1gxhA11 ILE 40 HB -0.02 0.14 0.22 -0.04 1.89 2.19 1gxhA11 ILE 40 HG12 -0.03 0.00 0.00 -0.04 1.49 1.42 1gxhA11 ILE 40 HG13 -0.13 0.02 0.05 -0.04 1.21 1.11 1gxhA11 ILE 40 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1gxhA11 ILE 40 HD13 0.02 -0.05 -0.03 -0.04 0.88 0.78 1gxhA11 SER 41 H -0.08 0.46 0.04 -0.55 8.46 8.34 1gxhA11 SER 41 HA -0.04 0.05 -0.06 -0.75 4.49 3.68 1gxhA11 SER 41 HB2 -0.01 0.13 0.10 -0.04 3.95 4.13 1gxhA11 SER 41 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1gxhA11 VAL 42 H -0.27 0.62 0.20 -0.55 8.24 8.24 1gxhA11 VAL 42 HA -0.02 -0.01 0.42 -0.75 4.13 3.77 1gxhA11 VAL 42 HB -0.60 0.05 0.11 -0.04 2.12 1.64 1gxhA11 VAL 42 HG13 -0.12 -0.03 -0.12 -0.04 0.97 0.66 1gxhA11 VAL 42 HG23 0.18 -0.01 -0.16 -0.04 0.95 0.92 1gxhA11 THR 43 H -0.14 0.12 -0.49 -0.55 8.28 7.22 1gxhA11 THR 43 HA -0.13 0.04 0.42 -0.75 4.39 3.96 1gxhA11 THR 43 HB -0.29 -0.11 0.05 -0.04 4.32 3.93 1gxhA11 THR 43 HG23 -0.22 -0.01 0.05 -0.04 1.22 1.00 1gxhA11 GLU 44 H -0.11 0.64 0.03 -0.55 8.60 8.61 1gxhA11 GLU 44 HA -0.06 0.03 0.29 -0.75 4.29 3.80 1gxhA11 GLU 44 HB2 0.27 0.15 0.21 -0.04 2.09 2.69 1gxhA11 GLU 44 HB3 0.16 -0.07 0.19 -0.04 1.99 2.22 1gxhA11 GLU 44 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 1gxhA11 GLU 44 HG3 0.03 0.07 -0.22 -0.04 2.34 2.18 1gxhA11 HIS 45 H -0.35 -0.02 -0.57 -0.55 8.41 6.92 1gxhA11 HIS 45 HA -2.50 0.15 0.37 -0.75 4.63 1.90 1gxhA11 HIS 45 HB2 -0.79 0.08 0.07 -0.04 3.26 2.58 1gxhA11 HIS 45 HB3 -0.67 -0.02 0.15 -0.04 3.20 2.61 1gxhA11 HIS 45 HD2 -0.26 0.18 0.07 -0.04 6.97 6.91 1gxhA11 HIS 45 HE1 -0.27 -0.04 -0.03 -0.04 7.75 7.36 1gxhA11 PRO 46 HA -0.16 0.10 0.05 -0.51 4.44 3.93 1gxhA11 PRO 46 HB2 -0.06 -0.00 -0.01 -0.04 2.28 2.16 1gxhA11 PRO 46 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 1gxhA11 PRO 46 HG2 -0.21 -0.06 0.12 -0.04 2.03 1.85 1gxhA11 PRO 46 HG3 0.09 0.08 0.12 -0.04 2.03 2.27 1gxhA11 PRO 46 HD2 -1.87 0.03 0.24 -0.04 3.68 2.05 1gxhA11 PRO 46 HD3 -0.54 0.44 0.39 -0.04 3.65 3.90 1gxhA11 SER 47 H -0.09 0.12 -0.08 -0.55 8.46 7.87 1gxhA11 SER 47 HA 0.01 0.07 0.41 -0.75 4.49 4.23 1gxhA11 SER 47 HB2 0.06 0.04 -0.03 -0.04 3.95 3.98 1gxhA11 SER 47 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 1gxhA11 GLY 48 H -0.13 0.53 -0.31 -0.55 8.43 7.97 1gxhA11 GLY 48 HA2 -0.11 -0.00 0.37 -0.51 4.01 3.76 1gxhA11 GLY 48 HA3 -0.45 0.17 0.27 -0.51 4.01 3.50 1gxhA11 SER 49 H 0.07 0.20 0.17 -0.55 8.46 8.36 1gxhA11 SER 49 HA 0.21 0.03 0.26 -0.75 4.49 4.24 1gxhA11 SER 49 HB2 0.20 0.06 -0.01 -0.04 3.95 4.17 1gxhA11 SER 49 HB3 0.17 -0.00 0.09 -0.04 3.93 4.14 1gxhA11 ASP 50 H 0.06 0.61 -0.49 -0.55 8.40 8.03 1gxhA11 ASP 50 HA 0.15 0.02 0.45 -0.75 4.63 4.50 1gxhA11 ASP 50 HB2 0.04 0.02 -0.06 -0.04 2.71 2.67 1gxhA11 ASP 50 HB3 0.10 0.03 -0.08 -0.04 2.70 2.72 1gxhA11 LEU 51 H -0.01 0.54 -0.24 -0.55 8.37 8.11 1gxhA11 LEU 51 HA -0.01 0.02 0.10 -0.75 4.35 3.71 1gxhA11 LEU 51 HB2 0.02 0.17 -0.01 -0.04 1.64 1.78 1gxhA11 LEU 51 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1gxhA11 LEU 51 HG -0.10 -0.06 -0.02 -0.04 1.64 1.42 1gxhA11 LEU 51 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.64 1gxhA11 LEU 51 HD23 -0.64 0.02 -0.05 -0.04 0.89 0.18 1gxhA11 ILE 52 H -0.09 0.20 -0.87 -0.55 8.25 6.95 1gxhA11 ILE 52 HA -0.21 0.11 0.74 -0.75 4.18 4.06 1gxhA11 ILE 52 HB -0.37 0.05 0.06 -0.04 1.89 1.59 1gxhA11 ILE 52 HG12 -0.36 0.02 -0.05 -0.04 1.49 1.06 1gxhA11 ILE 52 HG13 -0.19 -0.07 -0.31 -0.04 1.21 0.60 1gxhA11 ILE 52 HG23 -0.90 -0.00 -0.12 -0.04 0.93 -0.13 1gxhA11 ILE 52 HD13 -1.02 -0.01 -0.08 -0.04 0.88 -0.28 1gxhA11 TYR 53 H -0.20 0.36 0.11 -0.55 8.29 8.01 1gxhA11 TYR 53 HA -0.26 0.15 0.73 -0.75 4.56 4.42 1gxhA11 TYR 53 HB2 -0.73 0.02 0.07 -0.04 3.06 2.37 1gxhA11 TYR 53 HB3 -1.04 -0.02 0.01 -0.04 2.98 1.88 1gxhA11 TYR 53 HD2 -0.18 0.03 -0.04 -0.04 7.15 6.91 1gxhA11 TYR 53 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 1gxhA11 TYR 54 H -0.05 0.52 0.11 -0.55 8.29 8.33 1gxhA11 TYR 54 HA 0.05 0.15 0.78 -0.75 4.56 4.79 1gxhA11 TYR 54 HB2 0.06 -0.07 0.19 -0.04 3.06 3.20 1gxhA11 TYR 54 HB3 0.04 -0.01 0.14 -0.04 2.98 3.11 1gxhA11 TYR 54 HD2 0.06 0.05 -0.01 -0.04 7.15 7.20 1gxhA11 TYR 54 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1gxhA11 PRO 55 HA 0.04 -0.05 0.14 -0.51 4.44 4.07 1gxhA11 PRO 55 HB2 0.02 0.12 0.07 -0.04 2.28 2.46 1gxhA11 PRO 55 HB3 -0.00 0.11 -0.07 -0.04 2.02 2.02 1gxhA11 PRO 55 HG2 0.04 0.02 -0.08 -0.04 2.03 1.96 1gxhA11 PRO 55 HG3 0.01 0.04 -0.10 -0.04 2.03 1.94 1gxhA11 PRO 55 HD2 0.08 0.12 -0.10 -0.04 3.68 3.74 1gxhA11 PRO 55 HD3 0.01 0.08 -0.53 -0.04 3.65 3.17 1gxhA11 GLU 56 H 0.04 0.01 0.10 -0.55 8.60 8.21 1gxhA11 GLU 56 HA 0.05 0.26 0.68 -0.75 4.29 4.52 1gxhA11 GLU 56 HB2 0.05 -0.10 0.16 -0.04 2.09 2.16 1gxhA11 GLU 56 HB3 0.06 0.15 -0.09 -0.04 1.99 2.06 1gxhA11 GLU 56 HG2 0.05 -0.07 -0.10 -0.04 2.34 2.17 1gxhA11 GLU 56 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 1gxhA11 GLY 57 H 0.04 0.13 0.12 -0.55 8.43 8.18 1gxhA11 GLY 57 HA2 0.04 -0.06 0.16 -0.51 4.01 3.64 1gxhA11 GLY 57 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 1gxhA11 ASN 58 H 0.03 0.11 0.06 -0.55 8.53 8.18 1gxhA11 ASN 58 HA 0.02 0.26 0.38 -0.75 4.76 4.67 1gxhA11 ASN 58 HB2 0.02 -0.00 0.14 -0.04 2.88 3.00 1gxhA11 ASN 58 HB3 0.02 -0.08 0.27 -0.04 2.79 2.96 1gxhA11 ASN 58 HD21 0.02 -0.08 0.08 -0.04 7.03 7.01 1gxhA11 ASN 58 HD22 0.02 0.02 0.05 -0.04 7.74 7.78 1gxhA11 ASN 59 H 0.03 0.60 -0.09 -0.55 8.53 8.53 1gxhA11 ASN 59 HA 0.02 -0.01 0.82 -0.75 4.76 4.83 1gxhA11 ASN 59 HB2 0.03 -0.07 0.00 -0.04 2.88 2.81 1gxhA11 ASN 59 HB3 0.03 0.06 0.14 -0.04 2.79 2.97 1gxhA11 ASN 59 HD21 0.01 -0.25 0.07 -0.04 7.03 6.82 1gxhA11 ASN 59 HD22 -0.01 0.66 0.13 -0.04 7.74 8.49 1gxhA11 ASP 60 H 0.01 0.26 -0.49 -0.55 8.40 7.64 1gxhA11 ASP 60 HA 0.01 0.19 0.53 -0.75 4.63 4.61 1gxhA11 ASP 60 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 1gxhA11 ASP 60 HB3 0.02 0.07 -0.36 -0.04 2.70 2.38 1gxhA11 GLY 61 H 0.01 0.12 0.17 -0.55 8.43 8.18 1gxhA11 GLY 61 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1gxhA11 GLY 61 HA3 0.01 0.11 0.35 -0.51 4.01 3.96 1gxhA11 SER 62 H 0.00 0.26 0.20 -0.55 8.46 8.37 1gxhA11 SER 62 HA -0.01 0.24 0.38 -0.75 4.49 4.34 1gxhA11 SER 62 HB2 0.00 -0.08 -0.24 -0.04 3.95 3.60 1gxhA11 SER 62 HB3 -0.01 -0.22 -0.04 -0.04 3.93 3.63 1gxhA11 PRO 63 HA -0.03 0.14 0.33 -0.51 4.44 4.37 1gxhA11 PRO 63 HB2 -0.09 0.02 0.08 -0.04 2.28 2.24 1gxhA11 PRO 63 HB3 -0.09 0.16 0.12 -0.04 2.02 2.16 1gxhA11 PRO 63 HG2 -0.05 -0.01 -0.01 -0.04 2.03 1.92 1gxhA11 PRO 63 HG3 -0.08 0.15 0.05 -0.04 2.03 2.11 1gxhA11 PRO 63 HD2 -0.03 0.12 0.20 -0.04 3.68 3.92 1gxhA11 PRO 63 HD3 -0.04 0.25 0.14 -0.04 3.65 3.96 1gxhA11 GLU 64 H -0.00 0.13 -0.67 -0.55 8.60 7.51 1gxhA11 GLU 64 HA 0.04 0.07 0.60 -0.75 4.29 4.25 1gxhA11 GLU 64 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1gxhA11 GLU 64 HB3 0.03 0.04 -0.03 -0.04 1.99 1.98 1gxhA11 GLU 64 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1gxhA11 GLU 64 HG3 0.01 0.07 -0.00 -0.04 2.34 2.37 1gxhA11 ALA 65 H 0.02 0.55 -0.03 -0.55 8.40 8.39 1gxhA11 ALA 65 HA 0.05 0.05 0.50 -0.75 4.34 4.19 1gxhA11 ALA 65 HB3 0.03 0.03 0.19 -0.04 1.41 1.61 1gxhA11 VAL 66 H 0.04 0.30 -0.49 -0.55 8.24 7.54 1gxhA11 VAL 66 HA 0.07 0.07 0.69 -0.75 4.13 4.21 1gxhA11 VAL 66 HB 0.07 0.17 0.12 -0.04 2.12 2.43 1gxhA11 VAL 66 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.06 1gxhA11 VAL 66 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.90 1gxhA11 ILE 67 H 0.13 0.29 -0.06 -0.55 8.25 8.06 1gxhA11 ILE 67 HA 0.44 0.04 0.39 -0.75 4.18 4.30 1gxhA11 ILE 67 HB 0.12 0.04 0.26 -0.04 1.89 2.27 1gxhA11 ILE 67 HG12 0.06 0.05 0.06 -0.04 1.49 1.62 1gxhA11 ILE 67 HG13 0.29 -0.03 0.05 -0.04 1.21 1.48 1gxhA11 ILE 67 HG23 0.14 -0.00 -0.05 -0.04 0.93 0.97 1gxhA11 ILE 67 HD13 0.17 0.04 -0.07 -0.04 0.88 0.98 1gxhA11 LYS 68 H 0.14 0.58 -0.13 -0.55 8.42 8.46 1gxhA11 LYS 68 HA 0.12 0.02 0.50 -0.75 4.32 4.21 1gxhA11 LYS 68 HB2 0.09 0.04 0.10 -0.04 1.87 2.05 1gxhA11 LYS 68 HB3 0.08 0.02 0.05 -0.04 1.79 1.91 1gxhA11 LYS 68 HG2 0.08 -0.03 0.06 -0.04 1.46 1.53 1gxhA11 LYS 68 HG3 0.07 0.06 -0.02 -0.04 1.46 1.54 1gxhA11 LYS 68 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 1gxhA11 LYS 68 HD3 0.05 -0.02 0.02 -0.04 1.68 1.70 1gxhA11 LYS 68 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 1gxhA11 LYS 68 HE3 0.04 0.00 -0.01 -0.04 2.99 2.99 1gxhA11 GLU 69 H 0.10 0.44 -0.22 -0.55 8.60 8.38 1gxhA11 GLU 69 HA 0.14 -0.05 0.02 -0.75 4.29 3.64 1gxhA11 GLU 69 HB2 0.07 0.21 0.30 -0.04 2.09 2.63 1gxhA11 GLU 69 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 1gxhA11 GLU 69 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 1gxhA11 GLU 69 HG3 0.13 -0.01 0.05 -0.04 2.34 2.46 1gxhA11 ILE 70 H 0.15 0.40 -0.56 -0.55 8.25 7.68 1gxhA11 ILE 70 HA 0.10 0.04 0.57 -0.75 4.18 4.14 1gxhA11 ILE 70 HB 0.22 0.08 0.23 -0.04 1.89 2.38 1gxhA11 ILE 70 HG12 0.39 0.02 -0.09 -0.04 1.49 1.78 1gxhA11 ILE 70 HG13 0.22 -0.03 0.01 -0.04 1.21 1.37 1gxhA11 ILE 70 HG23 -0.41 -0.01 -0.02 -0.04 0.93 0.44 1gxhA11 ILE 70 HD13 -0.15 -0.01 -0.06 -0.04 0.88 0.61 1gxhA11 LYS 71 H 0.02 0.59 0.17 -0.55 8.42 8.64 1gxhA11 LYS 71 HA -0.30 -0.03 0.42 -0.75 4.32 3.66 1gxhA11 LYS 71 HB2 -0.37 -0.19 0.22 -0.04 1.87 1.49 1gxhA11 LYS 71 HB3 0.06 0.19 0.30 -0.04 1.79 2.30 1gxhA11 LYS 71 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 1gxhA11 LYS 71 HG3 0.14 -0.06 0.05 -0.04 1.46 1.55 1gxhA11 LYS 71 HD2 0.21 0.14 0.18 -0.04 1.69 2.17 1gxhA11 LYS 71 HD3 0.09 0.03 0.09 -0.04 1.68 1.86 1gxhA11 LYS 71 HE2 0.10 -0.05 0.02 -0.04 2.99 3.01 1gxhA11 LYS 71 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 1gxhA11 GLU 72 H 0.09 0.72 -0.16 -0.55 8.60 8.70 1gxhA11 GLU 72 HA 0.02 0.04 0.39 -0.75 4.29 3.99 1gxhA11 GLU 72 HB2 0.10 0.10 -0.26 -0.04 2.09 1.98 1gxhA11 GLU 72 HB3 0.10 0.02 -0.10 -0.04 1.99 1.98 1gxhA11 GLU 72 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 1gxhA11 GLU 72 HG3 0.03 0.01 -0.00 -0.04 2.34 2.35 1gxhA11 TRP 73 H 0.29 0.45 -0.16 -0.55 7.97 8.00 1gxhA11 TRP 73 HA -0.03 -0.05 0.46 -0.75 4.62 4.24 1gxhA11 TRP 73 HB2 0.12 -0.02 0.24 -0.04 3.23 3.53 1gxhA11 TRP 73 HB3 0.11 0.14 0.30 -0.04 3.23 3.74 1gxhA11 TRP 73 HD1 -0.16 -0.04 0.06 -0.04 7.22 7.04 1gxhA11 TRP 73 HE1 -0.30 -0.03 0.04 -0.04 10.20 9.87 1gxhA11 TRP 73 HE3 -0.10 0.06 -0.13 -0.04 7.59 7.38 1gxhA11 TRP 73 HZ2 -0.18 -0.03 0.07 -0.04 7.44 7.25 1gxhA11 TRP 73 HZ3 -0.11 0.21 -0.07 -0.04 7.13 7.12 1gxhA11 TRP 73 HH2 -0.11 0.07 -0.07 -0.04 7.19 7.03 1gxhA11 ARG 74 H 0.23 0.71 -0.12 -0.55 8.46 8.73 1gxhA11 ARG 74 HA -0.28 0.01 0.30 -0.75 4.34 3.61 1gxhA11 ARG 74 HB2 -0.10 -0.03 -0.03 -0.04 1.90 1.70 1gxhA11 ARG 74 HB3 -0.08 0.07 -0.53 -0.04 1.80 1.21 1gxhA11 ARG 74 HG2 0.28 0.11 0.04 -0.04 1.67 2.06 1gxhA11 ARG 74 HG3 -0.15 -0.16 -0.08 -0.04 1.67 1.23 1gxhA11 ARG 74 HD2 0.37 -0.09 -0.01 -0.04 3.22 3.45 1gxhA11 ARG 74 HD3 0.36 0.05 0.10 -0.04 3.22 3.69 1gxhA11 ALA 75 H -0.09 0.56 -0.08 -0.55 8.40 8.25 1gxhA11 ALA 75 HA -0.12 0.16 0.25 -0.75 4.34 3.88 1gxhA11 ALA 75 HB3 -0.06 -0.03 0.12 -0.04 1.41 1.40 1gxhA11 ALA 76 H -0.15 0.65 -0.13 -0.55 8.40 8.23 1gxhA11 ALA 76 HA -0.12 -0.02 0.51 -0.75 4.34 3.96 1gxhA11 ALA 76 HB3 -0.15 -0.02 0.12 -0.04 1.41 1.32 1gxhA11 ASN 77 H -0.55 0.69 -0.04 -0.55 8.53 8.09 1gxhA11 ASN 77 HA -0.36 -0.01 0.53 -0.75 4.76 4.17 1gxhA11 ASN 77 HB2 -1.12 0.18 0.17 -0.04 2.88 2.08 1gxhA11 ASN 77 HB3 -0.67 -0.08 0.16 -0.04 2.79 2.16 1gxhA11 ASN 77 HD21 -1.76 0.51 0.16 -0.04 7.03 5.90 1gxhA11 ASN 77 HD22 -1.27 -0.13 0.03 -0.04 7.74 6.33 1gxhA11 GLY 78 H -0.21 0.34 -0.88 -0.55 8.43 7.13 1gxhA11 GLY 78 HA2 -0.13 -0.04 0.37 -0.51 4.01 3.70 1gxhA11 GLY 78 HA3 -0.12 0.04 0.31 -0.51 4.01 3.73 1gxhA11 LYS 79 H -0.21 0.71 -0.18 -0.55 8.42 8.19 1gxhA11 LYS 79 HA -0.09 0.07 0.69 -0.75 4.32 4.23 1gxhA11 LYS 79 HB2 -0.21 0.03 -0.02 -0.04 1.87 1.62 1gxhA11 LYS 79 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.65 1gxhA11 LYS 79 HG2 -0.15 0.05 -0.26 -0.04 1.46 1.06 1gxhA11 LYS 79 HG3 -0.34 0.05 -0.10 -0.04 1.46 1.03 1gxhA11 LYS 79 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 1gxhA11 LYS 79 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1gxhA11 LYS 79 HE2 -0.04 -0.05 0.04 -0.04 2.99 2.90 1gxhA11 LYS 79 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 1gxhA11 SER 80 H -0.05 0.08 0.10 -0.55 8.46 8.04 1gxhA11 SER 80 HA -0.06 0.01 0.39 -0.75 4.49 4.08 1gxhA11 SER 80 HB2 -0.03 -0.08 0.11 -0.04 3.95 3.91 1gxhA11 SER 80 HB3 -0.02 0.11 0.04 -0.04 3.93 4.01 1gxhA11 GLY 81 H -0.08 0.09 0.14 -0.55 8.43 8.04 1gxhA11 GLY 81 HA2 -0.22 -0.00 0.39 -0.51 4.01 3.67 1gxhA11 GLY 81 HA3 -0.39 0.08 0.61 -0.51 4.01 3.81 1gxhA11 PHE 82 H -0.55 0.04 0.05 -0.55 8.34 7.32 1gxhA11 PHE 82 HA 0.01 0.25 0.23 -0.75 4.62 4.36 1gxhA11 PHE 82 HB2 0.04 -0.11 0.06 -0.04 3.15 3.09 1gxhA11 PHE 82 HB3 0.05 0.07 -0.42 -0.04 3.06 2.72 1gxhA11 PHE 82 HD2 -0.10 0.04 0.08 -0.04 7.28 7.27 1gxhA11 PHE 82 HE2 -0.62 0.00 0.06 -0.04 7.38 6.78 1gxhA11 PHE 82 HZ 0.01 -0.01 0.15 -0.04 7.32 7.44 1gxhA11 LYS 83 H 0.23 0.01 -0.08 -0.55 8.42 8.03 1gxhA11 LYS 83 HA 0.08 0.15 0.52 -0.75 4.32 4.32 1gxhA11 LYS 83 HB2 0.10 0.01 0.10 -0.04 1.87 2.04 1gxhA11 LYS 83 HB3 0.07 -0.14 -0.08 -0.04 1.79 1.60 1gxhA11 LYS 83 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 1gxhA11 LYS 83 HG3 0.04 -0.07 0.08 -0.04 1.46 1.47 1gxhA11 LYS 83 HD2 0.03 -0.01 0.06 -0.04 1.69 1.74 1gxhA11 LYS 83 HD3 0.05 0.14 0.09 -0.04 1.68 1.93 1gxhA11 LYS 83 HE2 0.06 -0.13 0.06 -0.04 2.99 2.94 1gxhA11 LYS 83 HE3 0.03 -0.07 0.09 -0.04 2.99 3.00 1gxhA11 GLN 84 H 0.05 0.19 0.06 -0.55 8.47 8.22 1gxhA11 GLN 84 HA 0.06 0.17 0.51 -0.75 4.36 4.34 1gxhA11 GLN 84 HB2 0.03 0.05 0.13 -0.04 2.15 2.33 1gxhA11 GLN 84 HB3 0.03 -0.02 0.18 -0.04 2.02 2.17 1gxhA11 GLN 84 HG2 0.03 0.02 0.06 -0.04 2.40 2.47 1gxhA11 GLN 84 HG3 0.03 0.04 0.05 -0.04 2.39 2.46 1gxhA11 GLN 84 HE21 0.02 -0.03 0.18 -0.04 6.97 7.10 1gxhA11 GLN 84 HE22 0.02 0.01 0.06 -0.04 7.69 7.73 1gxhA11 GLY 85 H 0.08 0.67 -0.51 -0.55 8.43 8.13 1gxhA11 GLY 85 HA2 0.03 0.25 0.42 -0.51 4.01 4.20 1gxhA11 GLY 85 HA3 0.03 0.04 0.17 -0.51 4.01 3.75