============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 58 1.000 -11.784 24.908 109.567 -99.200 -91.000 HIS 104 0.900 -12.742 34.743 96.482 -99.200 -91.000 TYR 124 0.840 -10.061 40.651 84.067 -99.200 -91.000 PHE 142 1.000 -15.125 42.458 86.412 -99.200 -91.000 PHE 144 1.000 -11.510 36.157 88.569 -99.200 -91.000 PHE 146 1.000 -6.494 32.438 89.595 -99.200 -91.000 TYR 149 0.840 -1.604 37.713 92.782 -99.200 -91.000 TYR 150 0.840 -6.498 39.026 94.891 -99.200 -91.000 HIS 151 0.900 -8.639 33.431 100.000 -99.200 -91.000 PHE 170 1.000 -9.493 24.378 104.140 -99.200 -91.000 TYR 184 0.840 -24.771 46.460 99.690 -99.200 -91.000 PHE 190 1.000 -21.064 24.597 94.720 -99.200 -91.000 HIS 194 0.900 -24.194 21.919 101.966 -99.200 -91.000 TYR 203 0.840 -27.646 37.055 112.251 -99.200 -91.000 PHE 207 1.000 -21.015 38.306 104.048 -99.200 -91.000 TYR 214 0.840 -30.692 23.477 95.689 -99.200 -91.000 PHE 229 1.000 -36.786 25.729 97.194 -99.200 -91.000 PHE 248 1.000 -36.478 36.079 88.418 -99.200 -91.000 PHE 274 1.000 -22.626 40.225 78.137 -99.200 -91.000 HIS 280 0.900 -33.502 29.407 74.508 -99.200 -91.000 PHE 284 1.000 -28.456 30.242 84.152 -99.200 -91.000 PHE 294 1.000 -35.068 42.143 96.956 -99.200 -91.000 PHE 302 1.000 -36.636 38.506 94.193 -99.200 -91.000 TYR 306 0.840 -36.138 39.104 82.784 -99.200 -91.000 TYR 308 0.840 -31.406 49.014 86.835 -99.200 -91.000 HIS 311 0.900 -34.410 49.140 80.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxbB1 MET 1 HA -0.01 -0.08 0.12 -0.75 4.52 3.79 1gxbB1 MET 1 HB2 -0.01 0.02 0.02 -0.04 2.15 2.13 1gxbB1 MET 1 HB3 -0.01 0.03 0.09 -0.04 2.03 2.10 1gxbB1 MET 1 HG2 -0.02 0.07 -0.05 -0.04 2.63 2.59 1gxbB1 MET 1 HG3 -0.01 -0.06 -0.08 -0.04 2.56 2.37 1gxbB1 MET 1 HE3 -0.01 -0.03 -0.38 -0.04 2.10 1.64 1gxbB1 ASN 2 H -0.00 0.16 0.04 -0.55 8.53 8.19 1gxbB1 ASN 2 HA 0.00 0.22 0.95 -0.75 4.76 5.18 1gxbB1 ASN 2 HB2 -0.00 0.15 0.01 -0.04 2.88 3.00 1gxbB1 ASN 2 HB3 0.00 -0.05 0.17 -0.04 2.79 2.87 1gxbB1 ASN 2 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1gxbB1 ASN 2 HD22 0.00 0.10 -0.00 -0.04 7.74 7.80 1gxbB1 ILE 3 H 0.00 0.31 0.09 -0.55 8.25 8.11 1gxbB1 ILE 3 HA 0.01 0.08 0.32 -0.75 4.18 3.83 1gxbB1 ILE 3 HB 0.01 -0.04 0.14 -0.04 1.89 1.95 1gxbB1 ILE 3 HG12 0.01 0.07 0.09 -0.04 1.49 1.62 1gxbB1 ILE 3 HG13 0.01 0.05 0.03 -0.04 1.21 1.26 1gxbB1 ILE 3 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 1gxbB1 ILE 3 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1gxbB1 ASN 4 H 0.01 0.15 -0.09 -0.55 8.53 8.05 1gxbB1 ASN 4 HA 0.01 0.05 0.31 -0.75 4.76 4.38 1gxbB1 ASN 4 HB2 0.01 0.00 0.02 -0.04 2.88 2.86 1gxbB1 ASN 4 HB3 0.01 0.07 -0.01 -0.04 2.79 2.82 1gxbB1 ASN 4 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 1gxbB1 ASN 4 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 1gxbB1 GLU 5 H 0.01 0.12 -0.42 -0.55 8.60 7.75 1gxbB1 GLU 5 HA 0.00 0.07 0.38 -0.75 4.29 3.99 1gxbB1 GLU 5 HB2 0.00 0.17 0.18 -0.04 2.09 2.41 1gxbB1 GLU 5 HB3 0.00 0.02 -0.00 -0.04 1.99 1.97 1gxbB1 GLU 5 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 1gxbB1 GLU 5 HG3 0.00 -0.08 0.03 -0.04 2.34 2.24 1gxbB1 ILE 6 H 0.01 0.42 -0.04 -0.55 8.25 8.09 1gxbB1 ILE 6 HA 0.01 -0.00 0.32 -0.75 4.18 3.76 1gxbB1 ILE 6 HB 0.02 0.17 0.21 -0.04 1.89 2.24 1gxbB1 ILE 6 HG12 0.01 0.19 0.05 -0.04 1.49 1.70 1gxbB1 ILE 6 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.07 1gxbB1 ILE 6 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 1gxbB1 ILE 6 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1gxbB1 LEU 7 H 0.02 0.72 -0.01 -0.55 8.37 8.55 1gxbB1 LEU 7 HA 0.02 -0.00 0.33 -0.75 4.35 3.94 1gxbB1 LEU 7 HB2 0.02 -0.04 -0.00 -0.04 1.64 1.58 1gxbB1 LEU 7 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 1gxbB1 LEU 7 HG 0.01 0.04 -0.23 -0.04 1.64 1.42 1gxbB1 LEU 7 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1gxbB1 LEU 7 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1gxbB1 LYS 8 H 0.01 0.55 -0.20 -0.55 8.42 8.23 1gxbB1 LYS 8 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 1gxbB1 LYS 8 HB2 0.01 0.18 0.18 -0.04 1.87 2.20 1gxbB1 LYS 8 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1gxbB1 LYS 8 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1gxbB1 LYS 8 HG3 0.01 0.17 0.11 -0.04 1.46 1.70 1gxbB1 LYS 8 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1gxbB1 LYS 8 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1gxbB1 LYS 8 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1gxbB1 LYS 8 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.87 1gxbB1 LYS 9 H 0.01 0.54 -0.14 -0.55 8.42 8.27 1gxbB1 LYS 9 HA 0.01 -0.00 0.37 -0.75 4.32 3.94 1gxbB1 LYS 9 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1gxbB1 LYS 9 HB3 0.01 0.09 0.16 -0.04 1.79 2.00 1gxbB1 LYS 9 HG2 0.01 0.17 -0.18 -0.04 1.46 1.42 1gxbB1 LYS 9 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1gxbB1 LYS 9 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 1gxbB1 LYS 9 HD3 0.01 -0.09 -0.08 -0.04 1.68 1.48 1gxbB1 LYS 9 HE2 0.01 0.20 -0.23 -0.04 2.99 2.92 1gxbB1 LYS 9 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 1gxbB1 LEU 10 H 0.01 0.69 -0.08 -0.55 8.37 8.44 1gxbB1 LEU 10 HA 0.01 0.03 0.35 -0.75 4.35 3.99 1gxbB1 LEU 10 HB2 0.02 0.12 0.13 -0.04 1.64 1.86 1gxbB1 LEU 10 HB3 0.01 -0.05 -0.14 -0.04 1.64 1.42 1gxbB1 LEU 10 HG 0.03 0.07 -0.04 -0.04 1.64 1.65 1gxbB1 LEU 10 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.82 1gxbB1 LEU 10 HD23 0.02 0.00 -0.10 -0.04 0.89 0.78 1gxbB1 ILE 11 H 0.01 0.64 -0.01 -0.55 8.25 8.34 1gxbB1 ILE 11 HA 0.00 0.00 0.37 -0.75 4.18 3.81 1gxbB1 ILE 11 HB 0.00 0.09 0.11 -0.04 1.89 2.06 1gxbB1 ILE 11 HG12 0.01 0.28 0.03 -0.04 1.49 1.77 1gxbB1 ILE 11 HG13 0.01 -0.09 -0.06 -0.04 1.21 1.03 1gxbB1 ILE 11 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.81 1gxbB1 ILE 11 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 1gxbB1 ASN 12 H 0.00 0.53 -0.32 -0.55 8.53 8.20 1gxbB1 ASN 12 HA 0.00 0.01 0.45 -0.75 4.76 4.47 1gxbB1 ASN 12 HB2 0.00 0.13 0.12 -0.04 2.88 3.10 1gxbB1 ASN 12 HB3 0.00 -0.08 0.12 -0.04 2.79 2.80 1gxbB1 ASN 12 HD21 0.00 -0.11 -0.03 -0.04 7.03 6.85 1gxbB1 ASN 12 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 1gxbB1 LYS 13 H 0.00 0.47 -1.04 -0.55 8.42 7.30 1gxbB1 LYS 13 HA -0.00 0.07 0.28 -0.75 4.32 3.92 1gxbB1 LYS 13 HB2 -0.00 0.10 0.00 -0.04 1.87 1.93 1gxbB1 LYS 13 HB3 -0.01 -0.06 0.19 -0.04 1.79 1.87 1gxbB1 LYS 13 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1gxbB1 LYS 13 HG3 -0.00 0.17 -0.20 -0.04 1.46 1.38 1gxbB1 LYS 13 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1gxbB1 LYS 13 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 1gxbB1 LYS 13 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1gxbB1 LYS 13 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 1gxbB1 SER 14 H 0.00 0.45 -0.09 -0.55 8.46 8.27 1gxbB1 SER 14 HA 0.00 0.12 0.88 -0.75 4.49 4.73 1gxbB1 SER 14 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 1gxbB1 SER 14 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 1gxbB1 ASP 15 H 0.00 0.14 0.08 -0.55 8.40 8.08 1gxbB1 ASP 15 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1gxbB1 ASP 15 HB2 0.00 0.00 0.05 -0.04 2.71 2.73 1gxbB1 ASP 15 HB3 0.00 -0.11 0.07 -0.04 2.70 2.62 1gxbB1 LEU 16 H 0.02 0.01 0.11 -0.55 8.37 7.96 1gxbB1 LEU 16 HA 0.01 0.22 0.61 -0.75 4.35 4.44 1gxbB1 LEU 16 HB2 0.05 -0.07 -0.06 -0.04 1.64 1.51 1gxbB1 LEU 16 HB3 0.02 -0.14 0.10 -0.04 1.64 1.58 1gxbB1 LEU 16 HG 0.04 0.03 -0.01 -0.04 1.64 1.67 1gxbB1 LEU 16 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.85 1gxbB1 LEU 16 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 1gxbB1 GLU 17 H 0.01 0.10 0.17 -0.55 8.60 8.33 1gxbB1 GLU 17 HA 0.01 0.24 0.72 -0.75 4.29 4.50 1gxbB1 GLU 17 HB2 -0.00 -0.21 0.13 -0.04 2.09 1.96 1gxbB1 GLU 17 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 1gxbB1 GLU 17 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1gxbB1 GLU 17 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1gxbB1 ILE 18 H 0.01 0.25 0.12 -0.55 8.25 8.08 1gxbB1 ILE 18 HA 0.01 0.16 0.29 -0.75 4.18 3.88 1gxbB1 ILE 18 HB 0.00 0.00 0.07 -0.04 1.89 1.92 1gxbB1 ILE 18 HG12 0.02 -0.02 0.13 -0.04 1.49 1.58 1gxbB1 ILE 18 HG13 0.01 -0.09 0.15 -0.04 1.21 1.25 1gxbB1 ILE 18 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 1gxbB1 ILE 18 HD13 0.01 0.05 0.02 -0.04 0.88 0.92 1gxbB1 ASN 19 H -0.01 0.03 -0.37 -0.55 8.53 7.63 1gxbB1 ASN 19 HA -0.03 0.16 0.44 -0.75 4.76 4.58 1gxbB1 ASN 19 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 1gxbB1 ASN 19 HB3 -0.02 0.08 -0.03 -0.04 2.79 2.78 1gxbB1 ASN 19 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1gxbB1 ASN 19 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.70 1gxbB1 GLU 20 H -0.01 -0.01 -0.09 -0.55 8.60 7.95 1gxbB1 GLU 20 HA -0.02 0.08 0.37 -0.75 4.29 3.96 1gxbB1 GLU 20 HB2 0.00 -0.17 0.26 -0.04 2.09 2.14 1gxbB1 GLU 20 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1gxbB1 GLU 20 HG2 -0.01 0.07 0.05 -0.04 2.34 2.42 1gxbB1 GLU 20 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.37 1gxbB1 ALA 21 H -0.01 0.57 -0.16 -0.55 8.40 8.25 1gxbB1 ALA 21 HA -0.04 -0.02 0.26 -0.75 4.34 3.79 1gxbB1 ALA 21 HB3 0.07 0.02 -0.03 -0.04 1.41 1.44 1gxbB1 GLU 22 H -0.08 0.57 -0.20 -0.55 8.60 8.34 1gxbB1 GLU 22 HA -0.22 0.08 0.29 -0.75 4.29 3.69 1gxbB1 GLU 22 HB2 -0.06 0.04 0.20 -0.04 2.09 2.23 1gxbB1 GLU 22 HB3 -0.06 0.02 0.18 -0.04 1.99 2.08 1gxbB1 GLU 22 HG2 -0.06 -0.03 -0.21 -0.04 2.34 2.00 1gxbB1 GLU 22 HG3 -0.08 -0.00 0.04 -0.04 2.34 2.27 1gxbB1 GLU 23 H -0.09 0.67 -0.05 -0.55 8.60 8.59 1gxbB1 GLU 23 HA -0.07 0.05 0.45 -0.75 4.29 3.97 1gxbB1 GLU 23 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 1gxbB1 GLU 23 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 1gxbB1 GLU 23 HG2 -0.04 0.10 0.04 -0.04 2.34 2.40 1gxbB1 GLU 23 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1gxbB1 LEU 24 H -0.12 0.65 -0.07 -0.55 8.37 8.29 1gxbB1 LEU 24 HA -0.05 -0.03 0.31 -0.75 4.35 3.83 1gxbB1 LEU 24 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.53 1gxbB1 LEU 24 HB3 -0.16 0.15 0.08 -0.04 1.64 1.66 1gxbB1 LEU 24 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1gxbB1 LEU 24 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1gxbB1 LEU 24 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 1gxbB1 ALA 25 H -0.46 0.63 -0.23 -0.55 8.40 7.80 1gxbB1 ALA 25 HA -0.30 -0.07 0.35 -0.75 4.34 3.57 1gxbB1 ALA 25 HB3 -0.83 0.03 0.05 -0.04 1.41 0.62 1gxbB1 LYS 26 H -0.14 0.72 -0.06 -0.55 8.42 8.38 1gxbB1 LYS 26 HA -0.03 0.04 0.31 -0.75 4.32 3.89 1gxbB1 LYS 26 HB2 -0.05 0.09 0.19 -0.04 1.87 2.06 1gxbB1 LYS 26 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.68 1gxbB1 LYS 26 HG2 -0.04 0.01 0.06 -0.04 1.46 1.46 1gxbB1 LYS 26 HG3 -0.08 0.30 0.11 -0.04 1.46 1.75 1gxbB1 LYS 26 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.52 1gxbB1 LYS 26 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1gxbB1 LYS 26 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.93 1gxbB1 LYS 26 HE3 -0.04 -0.05 -0.12 -0.04 2.99 2.73 1gxbB1 ALA 27 H -0.05 0.63 -0.21 -0.55 8.40 8.22 1gxbB1 ALA 27 HA -0.01 0.02 0.33 -0.75 4.34 3.93 1gxbB1 ALA 27 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1gxbB1 ILE 28 H 0.01 0.66 -0.04 -0.55 8.25 8.33 1gxbB1 ILE 28 HA 0.05 -0.10 0.38 -0.75 4.18 3.76 1gxbB1 ILE 28 HB 0.16 0.12 0.14 -0.04 1.89 2.28 1gxbB1 ILE 28 HG12 0.09 -0.12 -0.00 -0.04 1.49 1.41 1gxbB1 ILE 28 HG13 0.05 0.33 0.09 -0.04 1.21 1.64 1gxbB1 ILE 28 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.91 1gxbB1 ILE 28 HD13 0.22 -0.04 -0.10 -0.04 0.88 0.91 1gxbB1 ILE 29 H 0.06 0.84 -0.11 -0.55 8.25 8.50 1gxbB1 ILE 29 HA 0.04 -0.04 0.33 -0.75 4.18 3.76 1gxbB1 ILE 29 HB 0.05 0.13 0.02 -0.04 1.89 2.04 1gxbB1 ILE 29 HG12 0.21 -0.10 -0.10 -0.04 1.49 1.46 1gxbB1 ILE 29 HG13 0.21 0.05 -0.03 -0.04 1.21 1.40 1gxbB1 ILE 29 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 1gxbB1 ILE 29 HD13 0.15 -0.01 -0.23 -0.04 0.88 0.75 1gxbB1 ARG 30 H 0.01 0.63 -0.15 -0.55 8.46 8.39 1gxbB1 ARG 30 HA 0.00 0.06 0.53 -0.75 4.34 4.18 1gxbB1 ARG 30 HB2 -0.00 0.04 0.13 -0.04 1.90 2.02 1gxbB1 ARG 30 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.77 1gxbB1 ARG 30 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 1gxbB1 ARG 30 HG3 -0.00 0.15 0.03 -0.04 1.67 1.80 1gxbB1 ARG 30 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1gxbB1 ARG 30 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1gxbB1 GLY 31 H 0.01 0.34 -0.68 -0.55 8.43 7.55 1gxbB1 GLY 31 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1gxbB1 GLY 31 HA3 -0.00 0.03 0.50 -0.51 4.01 4.02 1gxbB1 GLU 32 H 0.01 0.58 -0.03 -0.55 8.60 8.60 1gxbB1 GLU 32 HA -0.00 0.17 0.68 -0.75 4.29 4.38 1gxbB1 GLU 32 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 1gxbB1 GLU 32 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 1gxbB1 GLU 32 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.22 1gxbB1 GLU 32 HG3 -0.00 0.08 -0.28 -0.04 2.34 2.10 1gxbB1 VAL 33 H 0.01 0.19 -0.22 -0.55 8.24 7.68 1gxbB1 VAL 33 HA 0.01 0.20 0.89 -0.75 4.13 4.47 1gxbB1 VAL 33 HB 0.03 -0.00 -0.02 -0.04 2.12 2.09 1gxbB1 VAL 33 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 1gxbB1 VAL 33 HG23 0.02 0.01 -0.27 -0.04 0.95 0.66 1gxbB1 PRO 34 HA 0.01 0.15 0.47 -0.51 4.44 4.55 1gxbB1 PRO 34 HB2 0.01 -0.16 0.07 -0.04 2.28 2.16 1gxbB1 PRO 34 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1gxbB1 PRO 34 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 1gxbB1 PRO 34 HG3 0.00 0.15 0.05 -0.04 2.03 2.20 1gxbB1 PRO 34 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 1gxbB1 PRO 34 HD3 0.01 0.34 0.23 -0.04 3.65 4.18 1gxbB1 GLU 35 H 0.00 0.24 0.20 -0.55 8.60 8.50 1gxbB1 GLU 35 HA 0.01 0.11 0.39 -0.75 4.29 4.05 1gxbB1 GLU 35 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1gxbB1 GLU 35 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1gxbB1 GLU 35 HG2 -0.00 0.10 0.14 -0.04 2.34 2.54 1gxbB1 GLU 35 HG3 -0.00 0.02 0.14 -0.04 2.34 2.46 1gxbB1 ILE 36 H 0.01 0.10 -0.25 -0.55 8.25 7.56 1gxbB1 ILE 36 HA 0.01 0.11 0.39 -0.75 4.18 3.93 1gxbB1 ILE 36 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1gxbB1 ILE 36 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 1gxbB1 ILE 36 HG13 0.01 -0.07 0.04 -0.04 1.21 1.14 1gxbB1 ILE 36 HG23 0.01 0.02 -0.09 -0.04 0.93 0.82 1gxbB1 ILE 36 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 1gxbB1 LEU 37 H 0.02 0.35 -0.27 -0.55 8.37 7.91 1gxbB1 LEU 37 HA 0.02 0.10 0.54 -0.75 4.35 4.25 1gxbB1 LEU 37 HB2 0.02 0.16 0.07 -0.04 1.64 1.84 1gxbB1 LEU 37 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1gxbB1 LEU 37 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 1gxbB1 LEU 37 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1gxbB1 LEU 37 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 1gxbB1 VAL 38 H 0.03 0.49 -0.12 -0.55 8.24 8.09 1gxbB1 VAL 38 HA 0.08 0.02 0.38 -0.75 4.13 3.85 1gxbB1 VAL 38 HB 0.03 0.07 0.12 -0.04 2.12 2.30 1gxbB1 VAL 38 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 1gxbB1 VAL 38 HG23 0.04 0.05 -0.09 -0.04 0.95 0.91 1gxbB1 SER 39 H 0.03 0.62 -0.15 -0.55 8.46 8.40 1gxbB1 SER 39 HA 0.03 0.00 0.32 -0.75 4.49 4.09 1gxbB1 SER 39 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 1gxbB1 SER 39 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 1gxbB1 ALA 40 H 0.02 0.39 -0.25 -0.55 8.40 8.01 1gxbB1 ALA 40 HA 0.02 0.04 0.40 -0.75 4.34 4.04 1gxbB1 ALA 40 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1gxbB1 ILE 41 H 0.04 0.73 -0.14 -0.55 8.25 8.33 1gxbB1 ILE 41 HA 0.04 0.02 0.44 -0.75 4.18 3.92 1gxbB1 ILE 41 HB 0.08 0.08 0.15 -0.04 1.89 2.16 1gxbB1 ILE 41 HG12 0.04 -0.07 -0.02 -0.04 1.49 1.40 1gxbB1 ILE 41 HG13 0.04 0.24 0.05 -0.04 1.21 1.50 1gxbB1 ILE 41 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.80 1gxbB1 ILE 41 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.77 1gxbB1 LEU 42 H 0.06 0.77 -0.04 -0.55 8.37 8.62 1gxbB1 LEU 42 HA 0.01 -0.06 0.43 -0.75 4.35 3.97 1gxbB1 LEU 42 HB2 0.05 0.16 0.11 -0.04 1.64 1.92 1gxbB1 LEU 42 HB3 0.05 -0.11 0.02 -0.04 1.64 1.56 1gxbB1 LEU 42 HG 0.14 0.21 0.07 -0.04 1.64 2.01 1gxbB1 LEU 42 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.97 1gxbB1 LEU 42 HD23 0.16 -0.06 -0.01 -0.04 0.89 0.94 1gxbB1 VAL 43 H 0.02 0.64 -0.13 -0.55 8.24 8.22 1gxbB1 VAL 43 HA 0.00 0.02 0.35 -0.75 4.13 3.74 1gxbB1 VAL 43 HB 0.01 0.07 0.14 -0.04 2.12 2.29 1gxbB1 VAL 43 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1gxbB1 VAL 43 HG23 0.01 0.05 0.02 -0.04 0.95 1.00 1gxbB1 ALA 44 H 0.01 0.63 -0.16 -0.55 8.40 8.33 1gxbB1 ALA 44 HA -0.00 0.04 0.36 -0.75 4.34 3.99 1gxbB1 ALA 44 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1gxbB1 LEU 45 H -0.00 0.73 -0.16 -0.55 8.37 8.38 1gxbB1 LEU 45 HA -0.02 -0.02 0.29 -0.75 4.35 3.83 1gxbB1 LEU 45 HB2 -0.02 0.40 0.20 -0.04 1.64 2.18 1gxbB1 LEU 45 HB3 -0.08 0.00 0.11 -0.04 1.64 1.62 1gxbB1 LEU 45 HG -0.18 -0.09 -0.06 -0.04 1.64 1.26 1gxbB1 LEU 45 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1gxbB1 LEU 45 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 1gxbB1 ARG 46 H -0.03 0.60 -0.22 -0.55 8.46 8.26 1gxbB1 ARG 46 HA -0.05 -0.09 0.45 -0.75 4.34 3.90 1gxbB1 ARG 46 HB2 -0.03 -0.08 0.09 -0.04 1.90 1.84 1gxbB1 ARG 46 HB3 -0.02 0.12 0.13 -0.04 1.80 1.99 1gxbB1 ARG 46 HG2 -0.01 0.04 -0.33 -0.04 1.67 1.33 1gxbB1 ARG 46 HG3 -0.02 -0.11 0.01 -0.04 1.67 1.51 1gxbB1 ARG 46 HD2 -0.02 0.43 0.09 -0.04 3.22 3.68 1gxbB1 ARG 46 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1gxbB1 MET 47 H -0.01 0.59 -0.03 -0.55 8.47 8.47 1gxbB1 MET 47 HA -0.01 0.02 0.46 -0.75 4.52 4.23 1gxbB1 MET 47 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 1gxbB1 MET 47 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1gxbB1 MET 47 HG2 -0.01 -0.05 0.02 -0.04 2.63 2.55 1gxbB1 MET 47 HG3 -0.01 0.13 0.07 -0.04 2.56 2.71 1gxbB1 MET 47 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1gxbB1 LYS 48 H -0.02 0.50 -0.27 -0.55 8.42 8.08 1gxbB1 LYS 48 HA -0.01 0.05 0.53 -0.75 4.32 4.13 1gxbB1 LYS 48 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 1gxbB1 LYS 48 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.72 1gxbB1 LYS 48 HG2 -0.02 0.12 -0.36 -0.04 1.46 1.16 1gxbB1 LYS 48 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1gxbB1 LYS 48 HD2 -0.01 -0.09 -0.51 -0.04 1.69 1.04 1gxbB1 LYS 48 HD3 -0.00 0.03 -0.20 -0.04 1.68 1.46 1gxbB1 LYS 48 HE2 -0.00 -0.15 -0.17 -0.04 2.99 2.63 1gxbB1 LYS 48 HE3 -0.02 0.09 -0.19 -0.04 2.99 2.83 1gxbB1 GLY 49 H -0.03 0.25 -0.34 -0.55 8.43 7.77 1gxbB1 GLY 49 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1gxbB1 GLY 49 HA3 -0.04 0.13 0.72 -0.51 4.01 4.31 1gxbB1 GLU 50 H -0.07 0.06 0.09 -0.55 8.60 8.13 1gxbB1 GLU 50 HA -0.07 0.00 0.37 -0.75 4.29 3.85 1gxbB1 GLU 50 HB2 -0.11 0.01 -0.11 -0.04 2.09 1.83 1gxbB1 GLU 50 HB3 -0.15 -0.04 0.01 -0.04 1.99 1.77 1gxbB1 GLU 50 HG2 -0.10 -0.00 0.04 -0.04 2.34 2.24 1gxbB1 GLU 50 HG3 -0.12 -0.01 -0.07 -0.04 2.34 2.10 1gxbB1 SER 51 H -0.03 0.00 0.17 -0.55 8.46 8.05 1gxbB1 SER 51 HA -0.04 0.29 0.81 -0.75 4.49 4.80 1gxbB1 SER 51 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.01 1gxbB1 SER 51 HB3 -0.02 0.23 0.04 -0.04 3.93 4.14 1gxbB1 LYS 52 H -0.01 0.24 0.11 -0.55 8.42 8.21 1gxbB1 LYS 52 HA -0.00 0.11 0.28 -0.75 4.32 3.96 1gxbB1 LYS 52 HB2 0.00 0.07 0.09 -0.04 1.87 2.00 1gxbB1 LYS 52 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1gxbB1 LYS 52 HG2 0.04 -0.04 -0.29 -0.04 1.46 1.12 1gxbB1 LYS 52 HG3 0.04 0.05 -0.26 -0.04 1.46 1.25 1gxbB1 LYS 52 HD2 0.07 0.18 -0.16 -0.04 1.69 1.74 1gxbB1 LYS 52 HD3 0.04 0.00 -0.08 -0.04 1.68 1.60 1gxbB1 LYS 52 HE2 0.02 -0.12 -0.02 -0.04 2.99 2.83 1gxbB1 LYS 52 HE3 0.04 -0.03 -0.14 -0.04 2.99 2.82 1gxbB1 ASN 53 H 0.01 0.15 -0.12 -0.55 8.53 8.03 1gxbB1 ASN 53 HA 0.03 0.13 0.35 -0.75 4.76 4.52 1gxbB1 ASN 53 HB2 0.02 0.10 -0.02 -0.04 2.88 2.94 1gxbB1 ASN 53 HB3 0.02 -0.14 -0.09 -0.04 2.79 2.54 1gxbB1 ASN 53 HD21 0.01 0.06 0.03 -0.04 7.03 7.10 1gxbB1 ASN 53 HD22 0.01 0.11 0.03 -0.04 7.74 7.85 1gxbB1 GLU 54 H 0.03 0.14 -0.39 -0.55 8.60 7.84 1gxbB1 GLU 54 HA 0.15 0.00 0.35 -0.75 4.29 4.03 1gxbB1 GLU 54 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 1gxbB1 GLU 54 HB3 0.09 0.03 0.01 -0.04 1.99 2.09 1gxbB1 GLU 54 HG2 0.07 -0.03 -0.05 -0.04 2.34 2.29 1gxbB1 GLU 54 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 1gxbB1 ILE 55 H 0.01 0.52 -0.18 -0.55 8.25 8.05 1gxbB1 ILE 55 HA -0.03 0.00 0.27 -0.75 4.18 3.67 1gxbB1 ILE 55 HB 0.01 0.16 0.09 -0.04 1.89 2.11 1gxbB1 ILE 55 HG12 -0.04 0.23 -0.20 -0.04 1.49 1.44 1gxbB1 ILE 55 HG13 -0.04 -0.04 -0.23 -0.04 1.21 0.85 1gxbB1 ILE 55 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1gxbB1 ILE 55 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1gxbB1 VAL 56 H 0.05 0.60 -0.13 -0.55 8.24 8.21 1gxbB1 VAL 56 HA 0.06 0.09 0.32 -0.75 4.13 3.85 1gxbB1 VAL 56 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1gxbB1 VAL 56 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 1gxbB1 VAL 56 HG23 0.05 0.10 -0.01 -0.04 0.95 1.05 1gxbB1 GLY 57 H 0.07 0.69 -0.09 -0.55 8.43 8.55 1gxbB1 GLY 57 HA2 -0.01 0.06 0.40 -0.51 4.01 3.95 1gxbB1 GLY 57 HA3 -0.00 -0.07 0.26 -0.51 4.01 3.68 1gxbB1 PHE 58 H 0.31 0.60 -0.23 -0.55 8.34 8.47 1gxbB1 PHE 58 HA -0.06 -0.02 0.33 -0.75 4.62 4.12 1gxbB1 PHE 58 HB2 -0.13 0.16 0.08 -0.04 3.15 3.21 1gxbB1 PHE 58 HB3 -0.23 -0.04 -0.12 -0.04 3.06 2.63 1gxbB1 PHE 58 HD2 -0.30 0.22 -0.00 -0.04 7.28 7.16 1gxbB1 PHE 58 HE2 -0.10 -0.05 -0.06 -0.04 7.38 7.13 1gxbB1 PHE 58 HZ -0.05 -0.02 -0.11 -0.04 7.32 7.10 1gxbB1 ALA 59 H 0.11 0.63 -0.19 -0.55 8.40 8.40 1gxbB1 ALA 59 HA 0.08 -0.04 0.32 -0.75 4.34 3.95 1gxbB1 ALA 59 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1gxbB1 ARG 60 H 0.03 0.67 -0.13 -0.55 8.46 8.48 1gxbB1 ARG 60 HA 0.01 0.05 0.40 -0.75 4.34 4.05 1gxbB1 ARG 60 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 1gxbB1 ARG 60 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.68 1gxbB1 ARG 60 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1gxbB1 ARG 60 HG3 0.01 0.14 0.06 -0.04 1.67 1.85 1gxbB1 ARG 60 HD2 -0.01 -0.09 -0.08 -0.04 3.22 3.00 1gxbB1 ARG 60 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1gxbB1 ALA 61 H -0.03 0.55 -0.11 -0.55 8.40 8.26 1gxbB1 ALA 61 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1gxbB1 ALA 61 HB3 -0.10 0.00 0.07 -0.04 1.41 1.35 1gxbB1 MET 62 H 0.05 0.61 -0.23 -0.55 8.47 8.34 1gxbB1 MET 62 HA 0.11 -0.07 0.30 -0.75 4.52 4.10 1gxbB1 MET 62 HB2 0.08 0.27 0.18 -0.04 2.15 2.63 1gxbB1 MET 62 HB3 0.07 -0.02 -0.09 -0.04 2.03 1.95 1gxbB1 MET 62 HG2 0.14 -0.00 -0.03 -0.04 2.63 2.69 1gxbB1 MET 62 HG3 0.09 -0.08 -0.11 -0.04 2.56 2.41 1gxbB1 MET 62 HE3 -0.03 -0.01 -0.11 -0.04 2.10 1.90 1gxbB1 ARG 63 H 0.07 0.59 -0.01 -0.55 8.46 8.55 1gxbB1 ARG 63 HA 0.10 0.01 0.32 -0.75 4.34 4.02 1gxbB1 ARG 63 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1gxbB1 ARG 63 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 1gxbB1 ARG 63 HG2 0.05 -0.08 0.02 -0.04 1.67 1.62 1gxbB1 ARG 63 HG3 0.05 0.27 0.09 -0.04 1.67 2.04 1gxbB1 ARG 63 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1gxbB1 ARG 63 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1gxbB1 GLU 64 H 0.02 0.54 -0.16 -0.55 8.60 8.46 1gxbB1 GLU 64 HA -0.00 -0.02 0.33 -0.75 4.29 3.84 1gxbB1 GLU 64 HB2 -0.00 0.19 0.14 -0.04 2.09 2.38 1gxbB1 GLU 64 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1gxbB1 GLU 64 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1gxbB1 GLU 64 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1gxbB1 LEU 65 H 0.04 0.40 -0.22 -0.55 8.37 8.04 1gxbB1 LEU 65 HA 0.01 0.08 0.72 -0.75 4.35 4.41 1gxbB1 LEU 65 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 1gxbB1 LEU 65 HB3 0.02 -0.12 0.12 -0.04 1.64 1.62 1gxbB1 LEU 65 HG 0.02 0.18 0.02 -0.04 1.64 1.81 1gxbB1 LEU 65 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 1gxbB1 LEU 65 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1gxbB1 ALA 66 H 0.05 0.48 -0.20 -0.55 8.40 8.19 1gxbB1 ALA 66 HA -0.01 -0.05 0.69 -0.75 4.34 4.21 1gxbB1 ALA 66 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1gxbB1 ILE 67 H -0.12 0.39 0.35 -0.55 8.25 8.32 1gxbB1 ILE 67 HA -0.06 0.04 0.64 -0.75 4.18 4.04 1gxbB1 ILE 67 HB -0.20 -0.03 0.25 -0.04 1.89 1.87 1gxbB1 ILE 67 HG12 -0.15 -0.01 0.08 -0.04 1.49 1.38 1gxbB1 ILE 67 HG13 -0.17 0.03 0.13 -0.04 1.21 1.15 1gxbB1 ILE 67 HG23 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1gxbB1 ILE 67 HD13 -0.39 0.02 0.12 -0.04 0.88 0.59 1gxbB1 LYS 68 H -0.01 0.10 0.20 -0.55 8.42 8.15 1gxbB1 LYS 68 HA 0.02 0.28 1.10 -0.75 4.32 4.96 1gxbB1 LYS 68 HB2 -0.01 -0.12 -0.03 -0.04 1.87 1.67 1gxbB1 LYS 68 HB3 -0.02 0.14 0.07 -0.04 1.79 1.94 1gxbB1 LYS 68 HG2 -0.02 0.06 -0.30 -0.04 1.46 1.15 1gxbB1 LYS 68 HG3 -0.02 0.10 -0.16 -0.04 1.46 1.34 1gxbB1 LYS 68 HD2 -0.02 -0.12 -0.04 -0.04 1.69 1.47 1gxbB1 LYS 68 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.50 1gxbB1 LYS 68 HE2 -0.02 -0.16 -0.07 -0.04 2.99 2.70 1gxbB1 LYS 68 HE3 -0.01 0.29 -0.09 -0.04 2.99 3.14 1gxbB1 ILE 69 H 0.00 0.58 0.24 -0.55 8.25 8.53 1gxbB1 ILE 69 HA 0.02 0.11 0.69 -0.75 4.18 4.25 1gxbB1 ILE 69 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 1gxbB1 ILE 69 HG12 -0.02 0.00 -0.23 -0.04 1.49 1.20 1gxbB1 ILE 69 HG13 -0.01 0.01 -0.46 -0.04 1.21 0.70 1gxbB1 ILE 69 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.82 1gxbB1 ILE 69 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.58 1gxbB1 ASP 70 H 0.01 0.15 0.08 -0.55 8.40 8.09 1gxbB1 ASP 70 HA -0.01 0.31 1.12 -0.75 4.63 5.29 1gxbB1 ASP 70 HB2 -0.00 -0.04 0.01 -0.04 2.71 2.63 1gxbB1 ASP 70 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.77 1gxbB1 VAL 71 H -0.01 0.51 0.04 -0.55 8.24 8.22 1gxbB1 VAL 71 HA 0.01 0.11 0.54 -0.75 4.13 4.02 1gxbB1 VAL 71 HB -0.01 -0.03 -0.00 -0.04 2.12 2.04 1gxbB1 VAL 71 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1gxbB1 VAL 71 HG23 -0.00 0.00 -0.37 -0.04 0.95 0.54 1gxbB1 PRO 72 HA -0.00 0.21 0.31 -0.51 4.44 4.45 1gxbB1 PRO 72 HB2 -0.01 0.00 0.05 -0.04 2.28 2.27 1gxbB1 PRO 72 HB3 -0.04 0.15 0.14 -0.04 2.02 2.23 1gxbB1 PRO 72 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1gxbB1 PRO 72 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1gxbB1 PRO 72 HD2 0.00 0.11 -0.05 -0.04 3.68 3.70 1gxbB1 PRO 72 HD3 -0.01 0.12 0.11 -0.04 3.65 3.82 1gxbB1 ASN 73 H 0.04 0.04 -0.44 -0.55 8.53 7.63 1gxbB1 ASN 73 HA 0.16 0.08 0.49 -0.75 4.76 4.73 1gxbB1 ASN 73 HB2 0.05 0.05 0.08 -0.04 2.88 3.03 1gxbB1 ASN 73 HB3 0.06 -0.04 0.06 -0.04 2.79 2.82 1gxbB1 ASN 73 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.94 1gxbB1 ASN 73 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 1gxbB1 ALA 74 H 0.06 0.37 -0.43 -0.55 8.40 7.85 1gxbB1 ALA 74 HA 0.05 0.30 0.52 -0.75 4.34 4.45 1gxbB1 ALA 74 HB3 0.02 -0.07 -0.05 -0.04 1.41 1.27 1gxbB1 ILE 75 H 0.06 0.49 0.38 -0.55 8.25 8.63 1gxbB1 ILE 75 HA 0.16 0.51 1.02 -0.75 4.18 5.11 1gxbB1 ILE 75 HB 0.08 0.05 -0.08 -0.04 1.89 1.90 1gxbB1 ILE 75 HG12 0.09 -0.08 -0.17 -0.04 1.49 1.29 1gxbB1 ILE 75 HG13 0.17 0.18 -0.26 -0.04 1.21 1.25 1gxbB1 ILE 75 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 1gxbB1 ILE 75 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.68 1gxbB1 ASP 76 H 0.11 0.49 0.39 -0.55 8.40 8.85 1gxbB1 ASP 76 HA 0.07 0.11 0.73 -0.75 4.63 4.79 1gxbB1 ASP 76 HB2 0.07 0.13 -0.04 -0.04 2.71 2.83 1gxbB1 ASP 76 HB3 0.11 -0.02 0.06 -0.04 2.70 2.80 1gxbB1 THR 77 H 0.08 0.19 0.04 -0.55 8.28 8.05 1gxbB1 THR 77 HA 0.06 0.18 1.01 -0.75 4.39 4.89 1gxbB1 THR 77 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 1gxbB1 THR 77 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 1gxbB1 ALA 78 H 0.07 0.34 0.01 -0.55 8.40 8.28 1gxbB1 ALA 78 HA 0.10 0.04 0.37 -0.75 4.34 4.10 1gxbB1 ALA 78 HB3 0.09 -0.05 0.22 -0.04 1.41 1.63 1gxbB1 GLY 79 H 0.09 0.20 0.15 -0.55 8.43 8.32 1gxbB1 GLY 79 HA2 -0.05 0.14 0.33 -0.51 4.01 3.92 1gxbB1 GLY 79 HA3 -0.01 0.18 0.65 -0.51 4.01 4.32 1gxbB1 ASP 83 HA 0.07 0.04 0.20 -0.75 4.63 4.19 1gxbB1 ASP 83 HB2 0.11 -0.01 0.11 -0.04 2.71 2.89 1gxbB1 ASP 83 HB3 0.47 -0.14 0.06 -0.04 2.70 3.05 1gxbB1 GLY 84 H 0.15 0.08 0.14 -0.55 8.43 8.26 1gxbB1 GLY 84 HA2 0.10 -0.16 0.43 -0.51 4.01 3.87 1gxbB1 GLY 84 HA3 0.08 -0.02 0.38 -0.51 4.01 3.94 1gxbB1 LEU 85 H 0.04 -0.02 0.18 -0.55 8.37 8.02 1gxbB1 LEU 85 HA 0.02 0.27 0.79 -0.75 4.35 4.67 1gxbB1 LEU 85 HB2 0.02 0.10 0.08 -0.04 1.64 1.79 1gxbB1 LEU 85 HB3 -0.00 -0.13 0.01 -0.04 1.64 1.48 1gxbB1 LEU 85 HG 0.00 0.07 0.08 -0.04 1.64 1.76 1gxbB1 LEU 85 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.80 1gxbB1 LEU 85 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1gxbB1 GLY 86 H 0.03 -0.07 -0.04 -0.55 8.43 7.79 1gxbB1 GLY 86 HA2 0.02 -0.00 0.28 -0.51 4.01 3.80 1gxbB1 GLY 86 HA3 0.01 0.22 0.56 -0.51 4.01 4.28 1gxbB1 THR 87 H 0.02 -0.12 -0.05 -0.55 8.28 7.58 1gxbB1 THR 87 HA 0.01 0.24 0.42 -0.75 4.39 4.30 1gxbB1 THR 87 HB 0.04 -0.12 0.03 -0.04 4.32 4.23 1gxbB1 THR 87 HG23 0.14 0.11 -0.13 -0.04 1.22 1.30 1gxbB1 VAL 88 H 0.11 0.41 0.27 -0.55 8.24 8.49 1gxbB1 VAL 88 HA 0.02 0.03 0.50 -0.75 4.13 3.92 1gxbB1 VAL 88 HB 0.05 0.22 0.08 -0.04 2.12 2.43 1gxbB1 VAL 88 HG13 0.23 -0.04 -0.06 -0.04 0.97 1.06 1gxbB1 VAL 88 HG23 -0.01 -0.04 -0.00 -0.04 0.95 0.86 1gxbB1 ASN 89 H -0.02 0.15 0.07 -0.55 8.53 8.18 1gxbB1 ASN 89 HA -0.02 0.16 0.53 -0.75 4.76 4.67 1gxbB1 VAL 90 H -0.09 0.57 -0.06 -0.55 8.24 8.10 1gxbB1 VAL 90 HA -0.18 0.04 0.20 -0.75 4.13 3.44 1gxbB1 VAL 90 HB -0.43 0.05 -0.18 -0.04 2.12 1.52 1gxbB1 VAL 90 HG13 -1.02 0.03 -0.17 -0.04 0.97 -0.23 1gxbB1 VAL 90 HG23 -0.40 0.02 0.04 -0.04 0.95 0.57 1gxbB1 SER 91 H -0.11 0.11 -0.13 -0.55 8.46 7.79 1gxbB1 SER 91 HA -0.05 0.06 0.36 -0.75 4.49 4.11 1gxbB1 SER 91 HB2 -0.01 -0.15 0.11 -0.04 3.95 3.86 1gxbB1 SER 91 HB3 0.01 0.38 0.17 -0.04 3.93 4.44 1gxbB1 THR 92 H -0.03 0.16 -0.24 -0.55 8.28 7.62 1gxbB1 THR 92 HA 0.04 0.08 0.42 -0.75 4.39 4.17 1gxbB1 THR 92 HB -0.06 0.11 0.15 -0.04 4.32 4.47 1gxbB1 THR 92 HG23 -0.09 0.01 -0.15 -0.04 1.22 0.94 1gxbB1 ALA 93 H -0.06 0.34 -0.02 -0.55 8.40 8.11 1gxbB1 ALA 93 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1gxbB1 ALA 93 HB3 -0.09 0.00 0.03 -0.04 1.41 1.31 1gxbB1 SER 94 H -0.04 0.87 -0.13 -0.55 8.46 8.62 1gxbB1 SER 94 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 1gxbB1 SER 94 HB2 -0.08 -0.06 0.04 -0.04 3.95 3.80 1gxbB1 SER 94 HB3 -0.04 0.14 0.09 -0.04 3.93 4.08 1gxbB1 ALA 95 H 0.04 0.37 -0.26 -0.55 8.40 8.01 1gxbB1 ALA 95 HA 0.09 0.01 0.39 -0.75 4.34 4.08 1gxbB1 ALA 95 HB3 0.21 0.02 0.09 -0.04 1.41 1.69 1gxbB1 ILE 96 H 0.03 0.40 -0.37 -0.55 8.25 7.76 1gxbB1 ILE 96 HA -0.14 0.08 0.43 -0.75 4.18 3.79 1gxbB1 ILE 96 HB 0.12 0.24 0.17 -0.04 1.89 2.38 1gxbB1 ILE 96 HG12 -0.39 -0.02 -0.06 -0.04 1.49 0.98 1gxbB1 ILE 96 HG13 -0.10 0.16 0.04 -0.04 1.21 1.27 1gxbB1 ILE 96 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1gxbB1 ILE 96 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.75 1gxbB1 LEU 97 H -0.01 0.27 -0.09 -0.55 8.37 7.99 1gxbB1 LEU 97 HA -0.12 0.06 0.30 -0.75 4.35 3.83 1gxbB1 LEU 97 HB2 -0.05 0.07 0.01 -0.04 1.64 1.62 1gxbB1 LEU 97 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.43 1gxbB1 LEU 97 HG 0.00 -0.00 -0.01 -0.04 1.64 1.58 1gxbB1 LEU 97 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.76 1gxbB1 LEU 97 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.65 1gxbB1 LEU 98 H -0.01 0.36 -0.36 -0.55 8.37 7.81 1gxbB1 LEU 98 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 1gxbB1 LEU 98 HB2 0.04 0.13 0.06 -0.04 1.64 1.83 1gxbB1 LEU 98 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 1gxbB1 LEU 98 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1gxbB1 LEU 98 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 1gxbB1 LEU 98 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1gxbB1 SER 99 H 0.03 0.31 -0.32 -0.55 8.46 7.93 1gxbB1 SER 99 HA 0.07 0.41 0.45 -0.75 4.49 4.66 1gxbB1 SER 99 HB2 0.12 0.07 -0.03 -0.04 3.95 4.06 1gxbB1 SER 99 HB3 0.20 -0.08 0.10 -0.04 3.93 4.12 1gxbB1 LEU 100 H -0.02 0.29 -0.63 -0.55 8.37 7.46 1gxbB1 LEU 100 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1gxbB1 LEU 100 HB2 -0.04 0.36 0.14 -0.04 1.64 2.06 1gxbB1 LEU 100 HB3 -0.00 -0.07 -0.08 -0.04 1.64 1.45 1gxbB1 LEU 100 HG -0.02 -0.06 0.01 -0.04 1.64 1.52 1gxbB1 LEU 100 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.80 1gxbB1 LEU 100 HD23 -0.08 -0.05 -0.05 -0.04 0.89 0.67 1gxbB1 VAL 101 H -0.02 0.43 -0.19 -0.55 8.24 7.91 1gxbB1 VAL 101 HA 0.01 0.20 1.02 -0.75 4.13 4.61 1gxbB1 VAL 101 HB -0.00 -0.05 0.14 -0.04 2.12 2.17 1gxbB1 VAL 101 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1gxbB1 VAL 101 HG23 -0.14 0.00 -0.09 -0.04 0.95 0.68 1gxbB1 ASN 102 H 0.00 0.36 -0.10 -0.55 8.53 8.24 1gxbB1 ASN 102 HA -0.01 0.02 0.44 -0.75 4.76 4.46 1gxbB1 ASN 102 HB2 -0.06 0.17 -0.17 -0.04 2.88 2.78 1gxbB1 ASN 102 HB3 -0.03 -0.08 -0.17 -0.04 2.79 2.46 1gxbB1 ASN 102 HD21 -0.00 0.17 0.11 -0.04 7.03 7.26 1gxbB1 ASN 102 HD22 0.01 0.17 -0.35 -0.04 7.74 7.53 1gxbB1 PRO 103 HA 0.05 0.30 0.59 -0.51 4.44 4.87 1gxbB1 PRO 103 HB2 0.03 -0.08 -0.10 -0.04 2.28 2.08 1gxbB1 PRO 103 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 1gxbB1 PRO 103 HG2 0.03 0.07 -0.08 -0.04 2.03 2.01 1gxbB1 PRO 103 HG3 0.02 -0.04 -0.09 -0.04 2.03 1.88 1gxbB1 PRO 103 HD2 -0.01 0.13 0.22 -0.04 3.68 3.99 1gxbB1 PRO 103 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 1gxbB1 VAL 104 H 0.07 0.65 0.31 -0.55 8.24 8.72 1gxbB1 VAL 104 HA 0.03 0.19 1.14 -0.75 4.13 4.74 1gxbB1 VAL 104 HB 0.26 -0.01 0.29 -0.04 2.12 2.62 1gxbB1 VAL 104 HG13 0.10 -0.05 -0.10 -0.04 0.97 0.87 1gxbB1 VAL 104 HG23 0.10 0.14 -0.16 -0.04 0.95 0.99 1gxbB1 ALA 105 H -0.01 0.53 0.12 -0.55 8.40 8.50 1gxbB1 ALA 105 HA -0.17 0.22 0.83 -0.75 4.34 4.46 1gxbB1 ALA 105 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.25 1gxbB1 LYS 106 H -0.26 0.54 0.10 -0.55 8.42 8.26 1gxbB1 LYS 106 HA 0.05 -0.00 0.69 -0.75 4.32 4.31 1gxbB1 LYS 106 HB2 0.06 0.05 0.02 -0.04 1.87 1.96 1gxbB1 LYS 106 HB3 0.08 -0.02 0.11 -0.04 1.79 1.93 1gxbB1 LYS 106 HG2 0.23 -0.06 -0.09 -0.04 1.46 1.50 1gxbB1 LYS 106 HG3 0.36 0.02 -0.35 -0.04 1.46 1.45 1gxbB1 LYS 106 HD2 0.13 -0.02 0.06 -0.04 1.69 1.82 1gxbB1 LYS 106 HD3 0.12 -0.02 0.02 -0.04 1.68 1.76 1gxbB1 LYS 106 HE2 0.08 0.40 0.07 -0.04 2.99 3.51 1gxbB1 LYS 106 HE3 0.09 -0.13 -0.21 -0.04 2.99 2.71 1gxbB1 HIS 107 H 0.14 0.14 0.22 -0.55 8.41 8.37 1gxbB1 HIS 107 HA -0.20 0.21 0.69 -0.75 4.63 4.57 1gxbB1 HIS 107 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 1gxbB1 HIS 107 HB3 0.05 -0.08 0.00 -0.04 3.20 3.13 1gxbB1 HIS 107 HD2 -0.13 0.23 0.16 -0.04 6.97 7.19 1gxbB1 HIS 107 HE1 0.26 0.06 -0.03 -0.04 7.75 7.99 1gxbB1 GLY 108 H -0.13 0.49 0.35 -0.55 8.43 8.58 1gxbB1 GLY 108 HA2 0.11 0.03 0.43 -0.51 4.01 4.07 1gxbB1 GLY 108 HA3 0.53 0.05 0.27 -0.51 4.01 4.36 1gxbB1 ASN 109 H 0.22 0.13 0.18 -0.55 8.53 8.51 1gxbB1 ASN 109 HA 0.56 0.17 0.67 -0.75 4.76 5.41 1gxbB1 ASN 109 HB2 0.11 0.07 -0.22 -0.04 2.88 2.80 1gxbB1 ASN 109 HB3 0.15 -0.00 -0.04 -0.04 2.79 2.85 1gxbB1 ASN 109 HD21 0.03 0.08 -0.03 -0.04 7.03 7.07 1gxbB1 ASN 109 HD22 0.06 0.05 -0.05 -0.04 7.74 7.76 1gxbB1 ARG 110 H 0.24 0.28 0.02 -0.55 8.46 8.44 1gxbB1 ARG 110 HA 0.10 -0.04 0.92 -0.75 4.34 4.57 1gxbB1 ARG 110 HB2 0.11 0.13 0.09 -0.04 1.90 2.19 1gxbB1 ARG 110 HB3 0.09 0.03 -0.02 -0.04 1.80 1.85 1gxbB1 ARG 110 HG2 0.40 -0.14 -0.16 -0.04 1.67 1.73 1gxbB1 ARG 110 HG3 0.28 0.03 0.07 -0.04 1.67 2.00 1gxbB1 ARG 110 HD2 0.58 0.03 -0.05 -0.04 3.22 3.73 1gxbB1 ARG 110 HD3 0.21 0.07 -0.02 -0.04 3.22 3.43 1gxbB1 ALA 111 H 0.09 0.01 -0.01 -0.55 8.40 7.94 1gxbB1 ALA 111 HA 0.08 0.08 0.32 -0.75 4.34 4.06 1gxbB1 ALA 111 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1gxbB1 VAL 112 H 0.05 0.15 0.14 -0.55 8.24 8.03 1gxbB1 VAL 112 HA 0.04 0.21 0.55 -0.75 4.13 4.18 1gxbB1 VAL 112 HB 0.03 0.01 0.04 -0.04 2.12 2.16 1gxbB1 VAL 112 HG13 0.03 0.02 0.13 -0.04 0.97 1.10 1gxbB1 VAL 112 HG23 0.04 0.01 0.04 -0.04 0.95 0.99 1gxbB1 SER 113 H 0.05 -0.07 -0.53 -0.55 8.46 7.36 1gxbB1 SER 113 HA 0.03 0.23 0.57 -0.75 4.49 4.57 1gxbB1 SER 113 HB2 0.06 -0.14 0.12 -0.04 3.95 3.94 1gxbB1 SER 113 HB3 0.04 0.11 0.11 -0.04 3.93 4.14 1gxbB1 GLY 114 H 0.02 0.52 -0.24 -0.55 8.43 8.19 1gxbB1 GLY 114 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 1gxbB1 GLY 114 HA3 0.02 0.09 0.64 -0.51 4.01 4.25 1gxbB1 LYS 115 H 0.01 0.18 0.01 -0.55 8.42 8.07 1gxbB1 LYS 115 HA 0.02 0.20 0.47 -0.75 4.32 4.26 1gxbB1 LYS 115 HB2 0.00 -0.05 -0.04 -0.04 1.87 1.74 1gxbB1 LYS 115 HB3 -0.00 -0.12 0.24 -0.04 1.79 1.86 1gxbB1 LYS 115 HG2 0.01 0.23 -0.33 -0.04 1.46 1.33 1gxbB1 LYS 115 HG3 0.00 -0.07 0.04 -0.04 1.46 1.40 1gxbB1 LYS 115 HD2 0.02 0.08 0.19 -0.04 1.69 1.93 1gxbB1 LYS 115 HD3 0.01 0.07 0.07 -0.04 1.68 1.79 1gxbB1 LYS 115 HE2 0.00 -0.02 0.08 -0.04 2.99 3.01 1gxbB1 LYS 115 HE3 -0.00 -0.13 0.11 -0.04 2.99 2.93 1gxbB1 SER 116 H 0.02 0.27 -0.09 -0.55 8.46 8.12 1gxbB1 SER 116 HA 0.00 0.17 0.50 -0.75 4.49 4.41 1gxbB1 SER 116 HB2 0.02 0.09 0.09 -0.04 3.95 4.11 1gxbB1 SER 116 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 1gxbB1 GLY 117 H 0.02 0.13 -0.52 -0.55 8.43 7.52 1gxbB1 GLY 117 HA2 0.05 0.03 0.48 -0.51 4.01 4.07 1gxbB1 GLY 117 HA3 0.05 -0.06 0.43 -0.51 4.01 3.92 1gxbB1 SER 118 H 0.05 0.14 0.27 -0.55 8.46 8.38 1gxbB1 SER 118 HA -0.07 0.07 0.39 -0.75 4.49 4.13 1gxbB1 SER 118 HB2 -0.04 0.07 0.11 -0.04 3.95 4.05 1gxbB1 SER 118 HB3 0.04 0.02 0.21 -0.04 3.93 4.16 1gxbB1 ALA 119 H 0.04 0.43 -0.17 -0.55 8.40 8.16 1gxbB1 ALA 119 HA -0.57 0.13 0.34 -0.75 4.34 3.49 1gxbB1 ALA 119 HB3 -0.02 -0.01 -0.21 -0.04 1.41 1.13 1gxbB1 ASP 120 H -0.05 0.15 -0.29 -0.55 8.40 7.66 1gxbB1 ASP 120 HA -0.06 0.10 0.46 -0.75 4.63 4.38 1gxbB1 ASP 120 HB2 -0.02 0.17 0.09 -0.04 2.71 2.90 1gxbB1 ASP 120 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.67 1gxbB1 VAL 121 H -0.08 0.49 -0.08 -0.55 8.24 8.02 1gxbB1 VAL 121 HA -0.07 0.05 0.39 -0.75 4.13 3.75 1gxbB1 VAL 121 HB -0.12 0.07 0.08 -0.04 2.12 2.11 1gxbB1 VAL 121 HG13 -0.09 0.00 -0.07 -0.04 0.97 0.77 1gxbB1 VAL 121 HG23 -0.06 0.06 -0.04 -0.04 0.95 0.86 1gxbB1 LEU 122 H -0.22 0.50 -0.18 -0.55 8.37 7.93 1gxbB1 LEU 122 HA -0.14 0.05 0.32 -0.75 4.35 3.82 1gxbB1 LEU 122 HB2 -0.43 0.03 0.05 -0.04 1.64 1.26 1gxbB1 LEU 122 HB3 -0.28 -0.00 -0.13 -0.04 1.64 1.19 1gxbB1 LEU 122 HG -0.36 0.03 0.04 -0.04 1.64 1.30 1gxbB1 LEU 122 HD13 -1.10 -0.02 -0.15 -0.04 0.93 -0.38 1gxbB1 LEU 122 HD23 -0.33 0.01 -0.09 -0.04 0.89 0.44 1gxbB1 GLU 123 H -0.12 0.41 -0.33 -0.55 8.60 8.02 1gxbB1 GLU 123 HA 0.01 0.25 0.44 -0.75 4.29 4.24 1gxbB1 GLU 123 HB2 -0.07 0.01 0.15 -0.04 2.09 2.13 1gxbB1 GLU 123 HB3 -0.05 0.03 0.20 -0.04 1.99 2.13 1gxbB1 GLU 123 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 1gxbB1 GLU 123 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 1gxbB1 ALA 124 H -0.05 0.54 -0.27 -0.55 8.40 8.07 1gxbB1 ALA 124 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 1gxbB1 ALA 124 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1gxbB1 LEU 125 H -0.04 0.46 -0.11 -0.55 8.37 8.14 1gxbB1 LEU 125 HA -0.02 0.07 0.35 -0.75 4.35 4.00 1gxbB1 LEU 125 HB2 -0.04 0.04 0.11 -0.04 1.64 1.72 1gxbB1 LEU 125 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 1gxbB1 LEU 125 HG -0.05 0.01 -0.02 -0.04 1.64 1.55 1gxbB1 LEU 125 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1gxbB1 LEU 125 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.66 1gxbB1 GLY 126 H 0.01 0.33 -0.73 -0.55 8.43 7.49 1gxbB1 GLY 126 HA2 0.01 -0.03 0.29 -0.51 4.01 3.78 1gxbB1 GLY 126 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1gxbB1 TYR 127 H 0.13 0.33 -0.04 -0.55 8.29 8.16 1gxbB1 TYR 127 HA 0.01 0.23 0.46 -0.75 4.56 4.51 1gxbB1 TYR 127 HB2 -0.03 -0.01 -0.02 -0.04 3.06 2.97 1gxbB1 TYR 127 HB3 -0.06 -0.14 -0.26 -0.04 2.98 2.48 1gxbB1 TYR 127 HD2 0.04 -0.09 -0.40 -0.04 7.15 6.66 1gxbB1 TYR 127 HE2 0.27 0.04 -0.18 -0.04 6.85 6.94 1gxbB1 ASN 128 H -0.59 0.62 0.17 -0.55 8.53 8.19 1gxbB1 ASN 128 HA -0.06 0.07 0.71 -0.75 4.76 4.72 1gxbB1 ASN 128 HB2 -0.13 -0.01 -0.03 -0.04 2.88 2.68 1gxbB1 ASN 128 HB3 -0.24 0.08 0.06 -0.04 2.79 2.65 1gxbB1 ASN 128 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1gxbB1 ASN 128 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1gxbB1 ILE 129 H 0.07 0.26 -0.04 -0.55 8.25 7.99 1gxbB1 ILE 129 HA 0.51 0.11 0.14 -0.75 4.18 4.18 1gxbB1 ILE 129 HB 0.12 -0.10 0.04 -0.04 1.89 1.91 1gxbB1 ILE 129 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 1gxbB1 ILE 129 HG13 -0.11 0.00 -0.29 -0.04 1.21 0.78 1gxbB1 ILE 129 HG23 -0.02 0.09 -0.07 -0.04 0.93 0.90 1gxbB1 ILE 129 HD13 -0.42 -0.00 -0.09 -0.04 0.88 0.33 1gxbB1 ILE 130 H 0.02 0.11 -0.57 -0.55 8.25 7.27 1gxbB1 ILE 130 HA 0.05 0.10 0.91 -0.75 4.18 4.49 1gxbB1 ILE 130 HB -0.05 0.01 0.12 -0.04 1.89 1.94 1gxbB1 ILE 130 HG12 0.31 -0.00 -0.13 -0.04 1.49 1.63 1gxbB1 ILE 130 HG13 0.10 -0.09 -0.15 -0.04 1.21 1.03 1gxbB1 ILE 130 HG23 -0.41 0.00 -0.11 -0.04 0.93 0.36 1gxbB1 ILE 130 HD13 0.11 0.01 -0.04 -0.04 0.88 0.92 1gxbB1 VAL 131 H 0.04 0.21 0.03 -0.55 8.24 7.97 1gxbB1 VAL 131 HA -0.04 0.24 0.95 -0.75 4.13 4.53 1gxbB1 VAL 131 HB 0.18 0.01 0.09 -0.04 2.12 2.37 1gxbB1 VAL 131 HG13 0.09 0.02 -0.20 -0.04 0.97 0.83 1gxbB1 VAL 131 HG23 0.13 -0.01 -0.15 -0.04 0.95 0.88 1gxbB1 PRO 132 HA 0.20 0.16 0.45 -0.51 4.44 4.74 1gxbB1 PRO 132 HB2 0.05 -0.18 0.09 -0.04 2.28 2.20 1gxbB1 PRO 132 HB3 0.09 0.07 0.12 -0.04 2.02 2.25 1gxbB1 PRO 132 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1gxbB1 PRO 132 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 1gxbB1 PRO 132 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1gxbB1 PRO 132 HD3 -0.09 0.37 0.18 -0.04 3.65 4.06 1gxbB1 PRO 133 HA 0.19 0.09 0.33 -0.51 4.44 4.55 1gxbB1 PRO 133 HB2 0.04 0.08 -0.03 -0.04 2.28 2.34 1gxbB1 PRO 133 HB3 0.05 0.11 0.03 -0.04 2.02 2.18 1gxbB1 PRO 133 HG2 0.03 -0.09 0.10 -0.04 2.03 2.02 1gxbB1 PRO 133 HG3 -0.04 0.11 0.09 -0.04 2.03 2.16 1gxbB1 PRO 133 HD2 0.12 0.05 0.24 -0.04 3.68 4.05 1gxbB1 PRO 133 HD3 0.04 0.23 0.20 -0.04 3.65 4.07 1gxbB1 GLU 134 H 0.05 0.10 -0.22 -0.55 8.60 7.99 1gxbB1 GLU 134 HA 0.04 0.12 0.47 -0.75 4.29 4.16 1gxbB1 GLU 134 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 1gxbB1 GLU 134 HB3 0.02 0.04 0.08 -0.04 1.99 2.10 1gxbB1 GLU 134 HG2 0.04 -0.18 0.05 -0.04 2.34 2.20 1gxbB1 GLU 134 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1gxbB1 ARG 135 H 0.05 0.13 -0.11 -0.55 8.46 7.97 1gxbB1 ARG 135 HA 0.03 0.06 0.46 -0.75 4.34 4.13 1gxbB1 ARG 135 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1gxbB1 ARG 135 HB3 0.03 0.09 0.06 -0.04 1.80 1.93 1gxbB1 ARG 135 HG2 0.03 0.00 -0.01 -0.04 1.67 1.65 1gxbB1 ARG 135 HG3 0.02 -0.01 0.11 -0.04 1.67 1.74 1gxbB1 ARG 135 HD2 0.00 -0.04 0.05 -0.04 3.22 3.20 1gxbB1 ARG 135 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 1gxbB1 ALA 136 H 0.08 0.44 -0.45 -0.55 8.40 7.93 1gxbB1 ALA 136 HA 0.08 0.02 0.28 -0.75 4.34 3.98 1gxbB1 ALA 136 HB3 0.13 0.07 -0.10 -0.04 1.41 1.46 1gxbB1 LYS 137 H 0.06 0.46 -0.14 -0.55 8.42 8.24 1gxbB1 LYS 137 HA 0.03 0.01 0.28 -0.75 4.32 3.89 1gxbB1 LYS 137 HB2 0.03 0.02 0.15 -0.04 1.87 2.04 1gxbB1 LYS 137 HB3 0.03 0.10 0.12 -0.04 1.79 2.00 1gxbB1 LYS 137 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1gxbB1 LYS 137 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.34 1gxbB1 LYS 137 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1gxbB1 LYS 137 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 1gxbB1 LYS 137 HE2 0.01 -0.06 0.03 -0.04 2.99 2.94 1gxbB1 LYS 137 HE3 0.01 0.22 0.13 -0.04 2.99 3.31 1gxbB1 GLU 138 H 0.04 0.27 -0.39 -0.55 8.60 7.97 1gxbB1 GLU 138 HA 0.03 0.00 0.38 -0.75 4.29 3.94 1gxbB1 GLU 138 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1gxbB1 GLU 138 HB3 0.04 0.16 0.23 -0.04 1.99 2.37 1gxbB1 GLU 138 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1gxbB1 GLU 138 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 1gxbB1 LEU 139 H 0.05 0.70 0.06 -0.55 8.37 8.63 1gxbB1 LEU 139 HA 0.07 -0.01 0.40 -0.75 4.35 4.05 1gxbB1 LEU 139 HB2 0.09 0.08 0.16 -0.04 1.64 1.92 1gxbB1 LEU 139 HB3 0.14 0.06 0.06 -0.04 1.64 1.86 1gxbB1 LEU 139 HG 0.05 0.13 0.13 -0.04 1.64 1.91 1gxbB1 LEU 139 HD13 0.08 -0.04 -0.02 -0.04 0.93 0.90 1gxbB1 LEU 139 HD23 0.05 -0.00 0.04 -0.04 0.89 0.94 1gxbB1 VAL 140 H 0.05 0.52 -0.36 -0.55 8.24 7.90 1gxbB1 VAL 140 HA 0.07 -0.06 0.24 -0.75 4.13 3.63 1gxbB1 VAL 140 HB 0.03 0.17 0.01 -0.04 2.12 2.29 1gxbB1 VAL 140 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1gxbB1 VAL 140 HG23 0.00 0.09 -0.20 -0.04 0.95 0.80 1gxbB1 ASN 141 H 0.04 0.47 -0.17 -0.55 8.53 8.33 1gxbB1 ASN 141 HA 0.03 0.05 0.55 -0.75 4.76 4.64 1gxbB1 ASN 141 HB2 0.03 0.07 0.16 -0.04 2.88 3.10 1gxbB1 ASN 141 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 1gxbB1 ASN 141 HD21 0.02 -0.11 -0.09 -0.04 7.03 6.81 1gxbB1 ASN 141 HD22 0.02 -0.08 0.02 -0.04 7.74 7.66 1gxbB1 LYS 142 H 0.05 0.56 0.06 -0.55 8.42 8.53 1gxbB1 LYS 142 HA 0.03 0.03 0.47 -0.75 4.32 4.10 1gxbB1 LYS 142 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1gxbB1 LYS 142 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 1gxbB1 LYS 142 HG2 0.03 0.29 -0.03 -0.04 1.46 1.71 1gxbB1 LYS 142 HG3 0.03 -0.07 -0.05 -0.04 1.46 1.33 1gxbB1 LYS 142 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1gxbB1 LYS 142 HD3 0.03 0.01 -0.14 -0.04 1.68 1.54 1gxbB1 LYS 142 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1gxbB1 LYS 142 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1gxbB1 THR 143 H 0.08 0.41 -0.13 -0.55 8.28 8.10 1gxbB1 THR 143 HA 0.06 0.18 0.83 -0.75 4.39 4.70 1gxbB1 THR 143 HB 0.09 -0.06 0.06 -0.04 4.32 4.37 1gxbB1 THR 143 HG23 0.07 -0.02 -0.25 -0.04 1.22 0.98 1gxbB1 ASN 144 H 0.08 0.25 -0.05 -0.55 8.53 8.27 1gxbB1 ASN 144 HA 0.07 0.21 0.47 -0.75 4.76 4.75 1gxbB1 ASN 144 HB2 0.06 -0.02 -0.56 -0.04 2.88 2.31 1gxbB1 ASN 144 HB3 0.08 0.12 0.27 -0.04 2.79 3.21 1gxbB1 ASN 144 HD21 0.02 -0.13 -0.24 -0.04 7.03 6.64 1gxbB1 ASN 144 HD22 0.03 0.47 -0.13 -0.04 7.74 8.07 1gxbB1 PHE 145 H 0.20 0.22 -0.21 -0.55 8.34 8.00 1gxbB1 PHE 145 HA 0.04 0.23 0.87 -0.75 4.62 5.00 1gxbB1 PHE 145 HB2 0.02 0.13 -0.12 -0.04 3.15 3.14 1gxbB1 PHE 145 HB3 0.04 0.03 -0.17 -0.04 3.06 2.92 1gxbB1 PHE 145 HD2 0.06 0.07 -0.29 -0.04 7.28 7.08 1gxbB1 PHE 145 HE2 -0.25 -0.07 -0.20 -0.04 7.38 6.83 1gxbB1 PHE 145 HZ -0.26 -0.10 -0.18 -0.04 7.32 6.73 1gxbB1 VAL 146 H -0.74 0.61 0.32 -0.55 8.24 7.87 1gxbB1 VAL 146 HA 0.01 0.12 0.50 -0.75 4.13 4.01 1gxbB1 VAL 146 HB 0.00 0.09 -0.27 -0.04 2.12 1.90 1gxbB1 VAL 146 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.57 1gxbB1 VAL 146 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1gxbB1 PHE 147 H 0.25 0.22 0.05 -0.55 8.34 8.30 1gxbB1 PHE 147 HA -0.24 0.23 0.95 -0.75 4.62 4.80 1gxbB1 PHE 147 HB2 -0.23 0.00 -0.09 -0.04 3.15 2.79 1gxbB1 PHE 147 HB3 0.18 0.02 0.03 -0.04 3.06 3.25 1gxbB1 PHE 147 HD2 0.04 0.07 -0.12 -0.04 7.28 7.22 1gxbB1 PHE 147 HE2 -0.09 -0.05 -0.28 -0.04 7.38 6.92 1gxbB1 PHE 147 HZ 0.05 -0.25 -0.37 -0.04 7.32 6.71 1gxbB1 LEU 148 H -0.45 0.78 0.13 -0.55 8.37 8.29 1gxbB1 LEU 148 HA -0.55 0.16 0.78 -0.75 4.35 3.99 1gxbB1 LEU 148 HB2 -0.39 -0.08 0.08 -0.04 1.64 1.20 1gxbB1 LEU 148 HB3 -1.16 0.05 -0.03 -0.04 1.64 0.45 1gxbB1 LEU 148 HG -0.31 0.03 -0.32 -0.04 1.64 0.99 1gxbB1 LEU 148 HD13 -0.33 0.01 -0.18 -0.04 0.93 0.39 1gxbB1 LEU 148 HD23 -0.45 0.05 -0.31 -0.04 0.89 0.13 1gxbB1 PHE 149 H 0.12 0.32 0.11 -0.55 8.34 8.34 1gxbB1 PHE 149 HA -0.32 0.08 0.55 -0.75 4.62 4.18 1gxbB1 PHE 149 HB2 0.17 0.41 0.19 -0.04 3.15 3.88 1gxbB1 PHE 149 HB3 0.23 -0.06 0.24 -0.04 3.06 3.43 1gxbB1 PHE 149 HD2 0.14 0.14 0.02 -0.04 7.28 7.55 1gxbB1 PHE 149 HE2 0.14 -0.06 -0.04 -0.04 7.38 7.38 1gxbB1 PHE 149 HZ 0.12 0.03 -0.06 -0.04 7.32 7.37 1gxbB1 ALA 150 H 0.20 0.79 0.47 -0.55 8.40 9.31 1gxbB1 ALA 150 HA 0.36 0.12 0.31 -0.75 4.34 4.38 1gxbB1 ALA 150 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 1gxbB1 GLN 151 H -0.57 0.05 -0.14 -0.55 8.47 7.27 1gxbB1 GLN 151 HA -0.11 0.11 0.34 -0.75 4.36 3.95 1gxbB1 GLN 151 HB2 -0.95 0.00 -0.01 -0.04 2.15 1.15 1gxbB1 GLN 151 HB3 -0.23 0.06 0.01 -0.04 2.02 1.82 1gxbB1 GLN 151 HG2 -0.11 0.03 0.01 -0.04 2.40 2.29 1gxbB1 GLN 151 HG3 -0.35 -0.12 0.06 -0.04 2.39 1.94 1gxbB1 GLN 151 HE21 0.19 0.05 -0.01 -0.04 6.97 7.16 1gxbB1 GLN 151 HE22 0.16 -0.12 0.01 -0.04 7.69 7.70 1gxbB1 TYR 152 H -0.21 0.25 -0.29 -0.55 8.29 7.48 1gxbB1 TYR 152 HA -0.14 0.09 0.53 -0.75 4.56 4.28 1gxbB1 TYR 152 HB2 0.00 -0.11 0.06 -0.04 3.06 2.97 1gxbB1 TYR 152 HB3 0.10 0.13 0.10 -0.04 2.98 3.27 1gxbB1 TYR 152 HD2 -0.44 0.02 -0.09 -0.04 7.15 6.60 1gxbB1 TYR 152 HE2 -0.16 -0.02 -0.02 -0.04 6.85 6.60 1gxbB1 TYR 153 H 0.20 0.25 -0.17 -0.55 8.29 8.02 1gxbB1 TYR 153 HA -0.17 0.18 0.90 -0.75 4.56 4.71 1gxbB1 TYR 153 HB2 -0.09 -0.05 -0.08 -0.04 3.06 2.80 1gxbB1 TYR 153 HB3 -0.29 0.10 0.11 -0.04 2.98 2.85 1gxbB1 TYR 153 HD2 0.02 0.27 -0.06 -0.04 7.15 7.34 1gxbB1 TYR 153 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.81 1gxbB1 HIS 154 H 0.05 0.45 -0.19 -0.55 8.41 8.18 1gxbB1 HIS 154 HA 0.02 0.21 0.83 -0.75 4.63 4.94 1gxbB1 HIS 154 HB2 0.06 0.07 0.13 -0.04 3.26 3.48 1gxbB1 HIS 154 HB3 0.05 -0.15 0.16 -0.04 3.20 3.22 1gxbB1 HIS 154 HD2 0.33 -0.17 -0.01 -0.04 6.97 7.07 1gxbB1 HIS 154 HE1 0.06 0.06 -0.14 -0.04 7.75 7.69 1gxbB1 PRO 155 HA -0.06 0.10 0.50 -0.51 4.44 4.47 1gxbB1 PRO 155 HB2 -0.10 -0.01 0.02 -0.04 2.28 2.15 1gxbB1 PRO 155 HB3 -0.18 0.08 0.10 -0.04 2.02 1.98 1gxbB1 PRO 155 HG2 -0.08 0.04 0.03 -0.04 2.03 1.98 1gxbB1 PRO 155 HG3 -0.17 0.07 0.03 -0.04 2.03 1.92 1gxbB1 PRO 155 HD2 -0.08 0.25 -0.12 -0.04 3.68 3.69 1gxbB1 PRO 155 HD3 -0.19 0.20 -0.43 -0.04 3.65 3.18 1gxbB1 ALA 156 H 0.01 0.23 -0.27 -0.55 8.40 7.82 1gxbB1 ALA 156 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1gxbB1 ALA 156 HB3 0.03 0.05 -0.01 -0.04 1.41 1.45 1gxbB1 MET 157 H 0.04 0.32 -0.44 -0.55 8.47 7.83 1gxbB1 MET 157 HA -0.06 0.01 0.30 -0.75 4.52 4.02 1gxbB1 MET 157 HB2 0.00 0.30 0.10 -0.04 2.15 2.51 1gxbB1 MET 157 HB3 -0.07 -0.14 -0.04 -0.04 2.03 1.74 1gxbB1 MET 157 HG2 0.07 0.03 0.04 -0.04 2.63 2.73 1gxbB1 MET 157 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 1gxbB1 MET 157 HE3 -0.12 -0.03 -0.06 -0.04 2.10 1.86 1gxbB1 LYS 158 H -0.03 0.47 -0.35 -0.55 8.42 7.96 1gxbB1 LYS 158 HA -0.04 -0.08 0.39 -0.75 4.32 3.84 1gxbB1 LYS 158 HB2 -0.03 -0.09 0.10 -0.04 1.87 1.81 1gxbB1 LYS 158 HB3 -0.03 0.05 0.16 -0.04 1.79 1.93 1gxbB1 LYS 158 HG2 -0.03 0.31 0.12 -0.04 1.46 1.82 1gxbB1 LYS 158 HG3 -0.03 -0.01 -0.11 -0.04 1.46 1.27 1gxbB1 LYS 158 HD2 -0.02 -0.09 0.00 -0.04 1.69 1.53 1gxbB1 LYS 158 HD3 -0.03 0.01 0.06 -0.04 1.68 1.67 1gxbB1 LYS 158 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 1gxbB1 LYS 158 HE3 -0.03 0.08 -0.00 -0.04 2.99 3.00 1gxbB1 ASN 159 H -0.04 0.59 -0.28 -0.55 8.53 8.25 1gxbB1 ASN 159 HA -0.03 -0.01 0.44 -0.75 4.76 4.41 1gxbB1 ASN 159 HB2 -0.02 0.21 0.12 -0.04 2.88 3.15 1gxbB1 ASN 159 HB3 -0.02 -0.11 0.14 -0.04 2.79 2.76 1gxbB1 ASN 159 HD21 -0.01 -0.15 0.06 -0.04 7.03 6.88 1gxbB1 ASN 159 HD22 -0.01 0.82 0.29 -0.04 7.74 8.80 1gxbB1 VAL 160 H -0.11 0.68 -0.23 -0.55 8.24 8.03 1gxbB1 VAL 160 HA -0.08 0.14 0.90 -0.75 4.13 4.33 1gxbB1 VAL 160 HB -0.40 0.06 -0.02 -0.04 2.12 1.71 1gxbB1 VAL 160 HG13 -0.29 -0.06 0.05 -0.04 0.97 0.63 1gxbB1 VAL 160 HG23 -0.16 0.05 -0.17 -0.04 0.95 0.63 1gxbB1 ALA 161 H -0.08 0.42 -0.12 -0.55 8.40 8.07 1gxbB1 ALA 161 HA -0.08 -0.00 0.35 -0.75 4.34 3.86 1gxbB1 ALA 161 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 1gxbB1 ASN 162 H -0.03 0.27 -0.06 -0.55 8.53 8.16 1gxbB1 ASN 162 HA -0.02 0.05 0.35 -0.75 4.76 4.39 1gxbB1 ASN 162 HB2 -0.02 0.07 0.11 -0.04 2.88 3.00 1gxbB1 ASN 162 HB3 -0.02 -0.01 0.04 -0.04 2.79 2.76 1gxbB1 ASN 162 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 1gxbB1 ASN 162 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1gxbB1 VAL 163 H -0.03 0.16 -0.32 -0.55 8.24 7.49 1gxbB1 VAL 163 HA -0.01 0.03 0.39 -0.75 4.13 3.80 1gxbB1 VAL 163 HB -0.03 0.12 0.12 -0.04 2.12 2.29 1gxbB1 VAL 163 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1gxbB1 VAL 163 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.98 1gxbB1 ARG 164 H -0.06 0.64 -0.01 -0.55 8.46 8.47 1gxbB1 ARG 164 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 1gxbB1 ARG 164 HB2 -0.08 0.14 0.16 -0.04 1.90 2.08 1gxbB1 ARG 164 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 1gxbB1 ARG 164 HG2 -0.07 -0.08 0.02 -0.04 1.67 1.50 1gxbB1 ARG 164 HG3 -0.22 0.14 -0.04 -0.04 1.67 1.51 1gxbB1 ARG 164 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 1gxbB1 ARG 164 HD3 -0.06 -0.14 -0.04 -0.04 3.22 2.93 1gxbB1 LYS 165 H -0.03 0.74 -0.07 -0.55 8.42 8.50 1gxbB1 LYS 165 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 1gxbB1 LYS 165 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1gxbB1 LYS 165 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 1gxbB1 LYS 165 HG2 -0.00 0.05 -0.21 -0.04 1.46 1.26 1gxbB1 LYS 165 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1gxbB1 LYS 165 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1gxbB1 LYS 165 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1gxbB1 LYS 165 HE2 0.00 0.03 -0.04 -0.04 2.99 2.93 1gxbB1 LYS 165 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1gxbB1 THR 166 H -0.01 0.64 -0.01 -0.55 8.28 8.35 1gxbB1 THR 166 HA -0.00 0.00 0.36 -0.75 4.39 3.99 1gxbB1 THR 166 HB -0.00 0.01 0.14 -0.04 4.32 4.43 1gxbB1 THR 166 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.08 1gxbB1 LEU 167 H -0.00 0.67 -0.09 -0.55 8.37 8.40 1gxbB1 LEU 167 HA 0.00 -0.01 0.38 -0.75 4.35 3.96 1gxbB1 LEU 167 HB2 0.00 0.08 0.12 -0.04 1.64 1.80 1gxbB1 LEU 167 HB3 0.00 -0.08 -0.11 -0.04 1.64 1.42 1gxbB1 LEU 167 HG 0.00 0.03 0.02 -0.04 1.64 1.66 1gxbB1 LEU 167 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1gxbB1 LEU 167 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1gxbB1 GLY 168 H -0.00 0.48 -0.14 -0.55 8.43 8.23 1gxbB1 GLY 168 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1gxbB1 GLY 168 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1gxbB1 ILE 169 H -0.00 0.19 -0.02 -0.55 8.25 7.87 1gxbB1 ILE 169 HA -0.01 0.15 0.60 -0.75 4.18 4.17 1gxbB1 ILE 169 HB -0.01 -0.07 0.07 -0.04 1.89 1.84 1gxbB1 ILE 169 HG12 0.00 -0.05 -0.27 -0.04 1.49 1.13 1gxbB1 ILE 169 HG13 -0.00 -0.04 -0.74 -0.04 1.21 0.39 1gxbB1 ILE 169 HG23 -0.00 0.08 -0.36 -0.04 0.93 0.61 1gxbB1 ILE 169 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.70 1gxbB1 ARG 170 H -0.02 0.17 0.09 -0.55 8.46 8.15 1gxbB1 ARG 170 HA -0.03 -0.00 0.49 -0.75 4.34 4.04 1gxbB1 ARG 170 HB2 -0.03 0.02 0.14 -0.04 1.90 2.00 1gxbB1 ARG 170 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.72 1gxbB1 ARG 170 HG2 -0.04 0.00 0.05 -0.04 1.67 1.64 1gxbB1 ARG 170 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 1gxbB1 ARG 170 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.04 1gxbB1 ARG 170 HD3 -0.07 -0.02 -0.06 -0.04 3.22 3.02 1gxbB1 THR 171 H 0.00 0.06 0.22 -0.55 8.28 8.01 1gxbB1 THR 171 HA -0.01 0.32 0.83 -0.75 4.39 4.77 1gxbB1 THR 171 HB 0.07 -0.05 0.14 -0.04 4.32 4.45 1gxbB1 THR 171 HG23 0.04 0.09 -0.13 -0.04 1.22 1.18 1gxbB1 ILE 172 H -0.14 0.22 0.10 -0.55 8.25 7.88 1gxbB1 ILE 172 HA -0.18 0.12 0.31 -0.75 4.18 3.68 1gxbB1 ILE 172 HB -0.42 0.04 0.04 -0.04 1.89 1.51 1gxbB1 ILE 172 HG12 -0.48 0.03 -0.14 -0.04 1.49 0.85 1gxbB1 ILE 172 HG13 -0.30 0.00 -0.04 -0.04 1.21 0.83 1gxbB1 ILE 172 HG23 -1.09 0.01 -0.11 -0.04 0.93 -0.31 1gxbB1 ILE 172 HD13 -0.90 0.00 -0.20 -0.04 0.88 -0.26 1gxbB1 PHE 173 H 0.04 0.06 -0.30 -0.55 8.34 7.59 1gxbB1 PHE 173 HA -0.04 0.13 0.29 -0.75 4.62 4.24 1gxbB1 PHE 173 HB2 -0.04 -0.03 -0.02 -0.04 3.15 3.03 1gxbB1 PHE 173 HB3 -0.02 0.04 -0.07 -0.04 3.06 2.97 1gxbB1 PHE 173 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.18 1gxbB1 PHE 173 HE2 0.10 0.04 -0.07 -0.04 7.38 7.41 1gxbB1 PHE 173 HZ 0.19 0.05 -0.08 -0.04 7.32 7.44 1gxbB1 ASN 174 H 0.04 0.25 -0.37 -0.55 8.53 7.90 1gxbB1 ASN 174 HA 0.00 0.04 0.39 -0.75 4.76 4.44 1gxbB1 ASN 174 HB2 -0.07 0.18 0.05 -0.04 2.88 3.00 1gxbB1 ASN 174 HB3 -0.15 0.01 0.04 -0.04 2.79 2.65 1gxbB1 ASN 174 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.02 1gxbB1 ASN 174 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 1gxbB1 ILE 175 H -0.03 0.39 -0.49 -0.55 8.25 7.57 1gxbB1 ILE 175 HA 0.02 0.20 0.89 -0.75 4.18 4.54 1gxbB1 ILE 175 HB 0.08 -0.02 0.13 -0.04 1.89 2.04 1gxbB1 ILE 175 HG12 -0.06 0.21 0.02 -0.04 1.49 1.62 1gxbB1 ILE 175 HG13 -0.03 0.03 -0.19 -0.04 1.21 0.98 1gxbB1 ILE 175 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1gxbB1 ILE 175 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 1gxbB1 LEU 176 H 0.03 0.38 -0.27 -0.55 8.37 7.96 1gxbB1 LEU 176 HA 0.05 0.22 0.84 -0.75 4.35 4.70 1gxbB1 LEU 176 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 1gxbB1 LEU 176 HB3 0.05 0.04 -0.11 -0.04 1.64 1.58 1gxbB1 LEU 176 HG -0.13 0.15 -0.18 -0.04 1.64 1.44 1gxbB1 LEU 176 HD13 -0.16 -0.02 -0.21 -0.04 0.93 0.51 1gxbB1 LEU 176 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1gxbB1 GLY 177 H 0.07 0.14 -0.04 -0.55 8.43 8.05 1gxbB1 GLY 177 HA2 0.08 0.07 0.27 -0.51 4.01 3.92 1gxbB1 GLY 177 HA3 0.06 -0.00 0.26 -0.51 4.01 3.82 1gxbB1 PRO 178 HA 0.20 0.03 0.36 -0.51 4.44 4.52 1gxbB1 PRO 178 HB2 0.11 0.07 -0.03 -0.04 2.28 2.40 1gxbB1 PRO 178 HB3 0.13 -0.35 0.16 -0.04 2.02 1.92 1gxbB1 PRO 178 HG2 0.13 0.14 -0.21 -0.04 2.03 2.05 1gxbB1 PRO 178 HG3 0.18 0.20 -0.02 -0.04 2.03 2.35 1gxbB1 PRO 178 HD2 0.12 0.03 -0.34 -0.04 3.68 3.44 1gxbB1 PRO 178 HD3 0.14 0.04 0.04 -0.04 3.65 3.83 1gxbB1 LEU 179 H 0.14 0.47 -0.53 -0.55 8.37 7.90 1gxbB1 LEU 179 HA 0.25 0.14 0.70 -0.75 4.35 4.69 1gxbB1 LEU 179 HB2 0.12 0.08 0.05 -0.04 1.64 1.85 1gxbB1 LEU 179 HB3 0.17 -0.00 0.10 -0.04 1.64 1.87 1gxbB1 LEU 179 HG 0.10 -0.10 -0.18 -0.04 1.64 1.41 1gxbB1 LEU 179 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1gxbB1 LEU 179 HD23 0.09 0.02 -0.07 -0.04 0.89 0.88 1gxbB1 THR 180 H 0.21 0.47 -0.27 -0.55 8.28 8.15 1gxbB1 THR 180 HA 0.11 0.26 0.88 -0.75 4.39 4.88 1gxbB1 THR 180 HB 0.21 -0.01 0.03 -0.04 4.32 4.51 1gxbB1 THR 180 HG23 0.08 0.03 -0.21 -0.04 1.22 1.08 1gxbB1 ASN 181 H 0.09 0.22 -0.28 -0.55 8.53 8.02 1gxbB1 ASN 181 HA -0.34 0.03 0.41 -0.75 4.76 4.11 1gxbB1 ASN 181 HB2 0.10 0.06 0.03 -0.04 2.88 3.03 1gxbB1 ASN 181 HB3 0.02 0.10 0.08 -0.04 2.79 2.95 1gxbB1 ASN 181 HD21 -0.02 0.27 0.00 -0.04 7.03 7.24 1gxbB1 ASN 181 HD22 0.05 -0.09 0.04 -0.04 7.74 7.70 1gxbB1 PRO 182 HA -0.13 0.20 0.39 -0.51 4.44 4.38 1gxbB1 PRO 182 HB2 -0.37 -0.09 -0.00 -0.04 2.28 1.77 1gxbB1 PRO 182 HB3 -0.10 0.24 0.12 -0.04 2.02 2.24 1gxbB1 PRO 182 HG2 -0.51 -0.08 0.02 -0.04 2.03 1.41 1gxbB1 PRO 182 HG3 -0.43 0.16 0.08 -0.04 2.03 1.80 1gxbB1 PRO 182 HD2 -0.64 -0.02 0.18 -0.04 3.68 3.16 1gxbB1 PRO 182 HD3 -1.25 0.33 0.37 -0.04 3.65 3.05 1gxbB1 ALA 183 H -0.15 0.05 -0.29 -0.55 8.40 7.46 1gxbB1 ALA 183 HA -0.05 0.28 0.56 -0.75 4.34 4.37 1gxbB1 ALA 183 HB3 -0.07 -0.02 -0.11 -0.04 1.41 1.17 1gxbB1 ASN 184 H -0.08 0.39 -0.48 -0.55 8.53 7.81 1gxbB1 ASN 184 HA -0.09 0.13 0.24 -0.75 4.76 4.28 1gxbB1 ASN 184 HB2 -0.07 0.03 -0.20 -0.04 2.88 2.60 1gxbB1 ASN 184 HB3 -0.06 0.13 -0.06 -0.04 2.79 2.76 1gxbB1 ASN 184 HD21 -0.18 0.02 0.04 -0.04 7.03 6.87 1gxbB1 ASN 184 HD22 -0.16 0.04 0.03 -0.04 7.74 7.61 1gxbB1 ALA 185 H -0.02 -0.14 -0.36 -0.55 8.40 7.33 1gxbB1 ALA 185 HA 0.02 0.09 0.25 -0.75 4.34 3.95 1gxbB1 ALA 185 HB3 0.07 0.01 -0.18 -0.04 1.41 1.26 1gxbB1 LYS 186 H 0.05 0.59 0.38 -0.55 8.42 8.88 1gxbB1 LYS 186 HA -0.06 0.13 0.83 -0.75 4.32 4.47 1gxbB1 LYS 186 HB2 -0.07 0.39 0.29 -0.04 1.87 2.44 1gxbB1 LYS 186 HB3 -0.36 -0.18 0.13 -0.04 1.79 1.34 1gxbB1 LYS 186 HG2 -0.09 -0.07 0.05 -0.04 1.46 1.31 1gxbB1 LYS 186 HG3 -0.14 -0.14 0.10 -0.04 1.46 1.23 1gxbB1 LYS 186 HD2 -0.13 0.14 -0.29 -0.04 1.69 1.36 1gxbB1 LYS 186 HD3 -0.07 -0.08 0.14 -0.04 1.68 1.63 1gxbB1 LYS 186 HE2 -0.13 0.05 0.06 -0.04 2.99 2.92 1gxbB1 LYS 186 HE3 -0.10 -0.14 0.02 -0.04 2.99 2.73 1gxbB1 TYR 187 H 0.18 0.41 0.18 -0.55 8.29 8.51 1gxbB1 TYR 187 HA 0.09 0.35 1.00 -0.75 4.56 5.25 1gxbB1 TYR 187 HB2 0.04 0.08 0.14 -0.04 3.06 3.28 1gxbB1 TYR 187 HB3 0.04 -0.04 -0.05 -0.04 2.98 2.89 1gxbB1 TYR 187 HD2 0.02 0.16 -0.02 -0.04 7.15 7.27 1gxbB1 TYR 187 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.81 1gxbB1 GLN 188 H 0.12 0.59 0.43 -0.55 8.47 9.07 1gxbB1 GLN 188 HA 0.12 0.19 0.97 -0.75 4.36 4.90 1gxbB1 GLN 188 HB2 0.20 0.11 -0.42 -0.04 2.15 2.01 1gxbB1 GLN 188 HB3 0.02 -0.08 -0.06 -0.04 2.02 1.86 1gxbB1 GLN 188 HG2 0.09 0.01 -0.01 -0.04 2.40 2.45 1gxbB1 GLN 188 HG3 0.14 -0.04 -0.01 -0.04 2.39 2.44 1gxbB1 GLN 188 HE21 0.16 0.38 0.07 -0.04 6.97 7.55 1gxbB1 GLN 188 HE22 0.30 0.05 -0.07 -0.04 7.69 7.93 1gxbB1 LEU 189 H 0.08 0.67 0.37 -0.55 8.37 8.94 1gxbB1 LEU 189 HA 0.06 0.21 0.97 -0.75 4.35 4.84 1gxbB1 LEU 189 HB2 0.08 0.04 -0.01 -0.04 1.64 1.71 1gxbB1 LEU 189 HB3 0.06 -0.04 0.23 -0.04 1.64 1.85 1gxbB1 LEU 189 HG 0.04 -0.01 -0.31 -0.04 1.64 1.31 1gxbB1 LEU 189 HD13 0.08 0.02 -0.15 -0.04 0.93 0.84 1gxbB1 LEU 189 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1gxbB1 MET 190 H 0.02 0.59 0.07 -0.55 8.47 8.61 1gxbB1 MET 190 HA 0.04 -0.04 0.85 -0.75 4.52 4.62 1gxbB1 MET 190 HB2 0.02 0.07 -0.13 -0.04 2.15 2.06 1gxbB1 MET 190 HB3 -0.00 0.02 -0.06 -0.04 2.03 1.95 1gxbB1 MET 190 HG2 0.07 0.02 -0.37 -0.04 2.63 2.30 1gxbB1 MET 190 HG3 0.08 -0.18 0.01 -0.04 2.56 2.43 1gxbB1 MET 190 HE3 -0.01 -0.01 -0.18 -0.04 2.10 1.86 1gxbB1 GLY 191 H 0.01 0.08 -0.06 -0.55 8.43 7.92 1gxbB1 GLY 191 HA2 0.02 0.14 0.87 -0.51 4.01 4.53 1gxbB1 GLY 191 HA3 -0.06 0.39 0.24 -0.51 4.01 4.07 1gxbB1 VAL 192 H 0.07 0.65 0.27 -0.55 8.24 8.69 1gxbB1 VAL 192 HA 0.21 0.22 0.99 -0.75 4.13 4.79 1gxbB1 VAL 192 HB 0.21 -0.06 -0.04 -0.04 2.12 2.19 1gxbB1 VAL 192 HG13 0.13 0.05 -0.27 -0.04 0.97 0.83 1gxbB1 VAL 192 HG23 0.16 -0.01 -0.23 -0.04 0.95 0.83 1gxbB1 PHE 193 H 0.86 0.00 0.09 -0.55 8.34 8.74 1gxbB1 PHE 193 HA 0.10 0.04 0.16 -0.75 4.62 4.18 1gxbB1 PHE 193 HB2 -0.09 0.02 0.02 -0.04 3.15 3.06 1gxbB1 PHE 193 HB3 -0.00 0.05 0.01 -0.04 3.06 3.07 1gxbB1 PHE 193 HD2 0.01 -0.00 -0.60 -0.04 7.28 6.64 1gxbB1 PHE 193 HE2 0.03 0.10 0.63 -0.04 7.38 8.10 1gxbB1 PHE 193 HZ 0.03 -0.08 0.17 -0.04 7.32 7.39 1gxbB1 SER 194 H 0.11 0.14 -0.69 -0.55 8.46 7.47 1gxbB1 SER 194 HA -0.23 0.15 0.52 -0.75 4.49 4.18 1gxbB1 SER 194 HB2 -0.15 0.26 -0.09 -0.04 3.95 3.94 1gxbB1 SER 194 HB3 -0.52 -0.03 -0.21 -0.04 3.93 3.13 1gxbB1 LYS 195 H -0.74 0.26 0.10 -0.55 8.42 7.48 1gxbB1 LYS 195 HA -0.52 0.11 0.35 -0.75 4.32 3.51 1gxbB1 LYS 195 HB2 -0.45 0.02 0.13 -0.04 1.87 1.53 1gxbB1 LYS 195 HB3 -0.30 0.06 -0.08 -0.04 1.79 1.43 1gxbB1 LYS 195 HG2 -0.93 0.00 -0.01 -0.04 1.46 0.47 1gxbB1 LYS 195 HG3 -0.42 0.05 -0.00 -0.04 1.46 1.04 1gxbB1 LYS 195 HD2 -0.30 -0.05 0.07 -0.04 1.69 1.37 1gxbB1 LYS 195 HD3 -0.65 0.03 -0.01 -0.04 1.68 1.01 1gxbB1 LYS 195 HE2 -0.27 -0.00 -0.06 -0.04 2.99 2.62 1gxbB1 LYS 195 HE3 -0.28 0.00 -0.02 -0.04 2.99 2.65 1gxbB1 ASP 196 H -0.08 0.13 -0.17 -0.55 8.40 7.74 1gxbB1 ASP 196 HA -0.06 0.11 0.42 -0.75 4.63 4.35 1gxbB1 ASP 196 HB2 0.13 0.03 -0.06 -0.04 2.71 2.77 1gxbB1 ASP 196 HB3 -0.03 0.07 0.05 -0.04 2.70 2.75 1gxbB1 HIS 197 H 0.22 0.21 -0.58 -0.55 8.41 7.71 1gxbB1 HIS 197 HA -0.02 0.07 0.49 -0.75 4.63 4.42 1gxbB1 HIS 197 HB2 0.02 0.15 -0.00 -0.04 3.26 3.38 1gxbB1 HIS 197 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 1gxbB1 HIS 197 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.90 1gxbB1 HIS 197 HE1 -0.04 0.06 -0.10 -0.04 7.75 7.62 1gxbB1 LEU 198 H 0.01 0.34 -0.40 -0.55 8.37 7.77 1gxbB1 LEU 198 HA 0.06 0.07 0.32 -0.75 4.35 4.05 1gxbB1 LEU 198 HB2 -0.02 0.25 0.14 -0.04 1.64 1.96 1gxbB1 LEU 198 HB3 0.03 0.01 -0.15 -0.04 1.64 1.49 1gxbB1 LEU 198 HG 0.09 -0.02 -0.13 -0.04 1.64 1.54 1gxbB1 LEU 198 HD13 0.14 0.06 -0.19 -0.04 0.93 0.90 1gxbB1 LEU 198 HD23 0.11 -0.00 -0.26 -0.04 0.89 0.69 1gxbB1 ASP 199 H -0.02 0.23 -0.14 -0.55 8.40 7.92 1gxbB1 ASP 199 HA -0.00 0.07 0.30 -0.75 4.63 4.24 1gxbB1 ASP 199 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 1gxbB1 ASP 199 HB3 -0.04 0.02 0.10 -0.04 2.70 2.74 1gxbB1 LEU 200 H -0.05 0.29 -0.16 -0.55 8.37 7.90 1gxbB1 LEU 200 HA -0.04 0.00 0.30 -0.75 4.35 3.86 1gxbB1 LEU 200 HB2 -0.12 0.08 0.09 -0.04 1.64 1.64 1gxbB1 LEU 200 HB3 -0.14 -0.04 0.12 -0.04 1.64 1.54 1gxbB1 LEU 200 HG -0.08 0.02 -0.31 -0.04 1.64 1.23 1gxbB1 LEU 200 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.64 1gxbB1 LEU 200 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.49 1gxbB1 LEU 201 H -0.01 0.42 -0.09 -0.55 8.37 8.14 1gxbB1 LEU 201 HA 0.02 -0.02 0.33 -0.75 4.35 3.92 1gxbB1 LEU 201 HB2 0.06 0.21 0.06 -0.04 1.64 1.93 1gxbB1 LEU 201 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 1gxbB1 LEU 201 HG 0.03 -0.09 0.07 -0.04 1.64 1.60 1gxbB1 LEU 201 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 1gxbB1 LEU 201 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1gxbB1 SER 202 H 0.02 0.51 -0.45 -0.55 8.46 7.99 1gxbB1 SER 202 HA 0.02 0.04 0.44 -0.75 4.49 4.23 1gxbB1 SER 202 HB2 0.02 -0.07 -0.03 -0.04 3.95 3.83 1gxbB1 SER 202 HB3 0.03 0.08 0.09 -0.04 3.93 4.09 1gxbB1 LYS 203 H 0.02 0.65 0.06 -0.55 8.42 8.58 1gxbB1 LYS 203 HA 0.05 0.02 0.37 -0.75 4.32 4.01 1gxbB1 LYS 203 HB2 0.01 0.13 0.15 -0.04 1.87 2.12 1gxbB1 LYS 203 HB3 0.04 -0.08 -0.00 -0.04 1.79 1.70 1gxbB1 LYS 203 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 1gxbB1 LYS 203 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 1gxbB1 LYS 203 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1gxbB1 LYS 203 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1gxbB1 LYS 203 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1gxbB1 LYS 203 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1gxbB1 SER 204 H 0.04 0.52 -0.28 -0.55 8.46 8.19 1gxbB1 SER 204 HA 0.06 -0.04 0.36 -0.75 4.49 4.11 1gxbB1 SER 204 HB2 0.04 0.15 0.08 -0.04 3.95 4.18 1gxbB1 SER 204 HB3 0.05 -0.04 -0.08 -0.04 3.93 3.82 1gxbB1 ALA 205 H 0.06 0.66 -0.13 -0.55 8.40 8.45 1gxbB1 ALA 205 HA 0.16 0.01 0.33 -0.75 4.34 4.08 1gxbB1 ALA 205 HB3 -0.10 0.02 0.07 -0.04 1.41 1.37 1gxbB1 TYR 206 H 0.20 0.46 -0.39 -0.55 8.29 8.00 1gxbB1 TYR 206 HA 0.06 0.04 0.30 -0.75 4.56 4.20 1gxbB1 TYR 206 HB2 0.03 -0.03 0.05 -0.04 3.06 3.06 1gxbB1 TYR 206 HB3 0.03 0.19 0.07 -0.04 2.98 3.23 1gxbB1 TYR 206 HD2 0.03 0.03 -0.01 -0.04 7.15 7.16 1gxbB1 TYR 206 HE2 0.02 -0.07 0.00 -0.04 6.85 6.76 1gxbB1 GLU 207 H 0.10 0.47 -0.59 -0.55 8.60 8.03 1gxbB1 GLU 207 HA -0.15 0.17 0.93 -0.75 4.29 4.50 1gxbB1 GLU 207 HB2 0.05 0.10 0.06 -0.04 2.09 2.26 1gxbB1 GLU 207 HB3 -0.00 -0.08 0.14 -0.04 1.99 2.00 1gxbB1 GLU 207 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.24 1gxbB1 GLU 207 HG3 0.14 0.06 -0.19 -0.04 2.34 2.31 1gxbB1 LEU 208 H 0.14 0.55 -0.15 -0.55 8.37 8.36 1gxbB1 LEU 208 HA 0.01 0.12 0.76 -0.75 4.35 4.49 1gxbB1 LEU 208 HB2 0.38 0.03 0.09 -0.04 1.64 2.10 1gxbB1 LEU 208 HB3 0.10 0.07 0.11 -0.04 1.64 1.88 1gxbB1 LEU 208 HG 0.16 0.00 -0.03 -0.04 1.64 1.74 1gxbB1 LEU 208 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1gxbB1 LEU 208 HD23 0.10 -0.08 -0.25 -0.04 0.89 0.62 1gxbB1 ASP 209 H -0.02 0.06 -0.51 -0.55 8.40 7.38 1gxbB1 ASP 209 HA -0.07 -0.02 0.27 -0.75 4.63 4.06 1gxbB1 ASP 209 HB2 -0.09 -0.06 -0.20 -0.04 2.71 2.32 1gxbB1 ASP 209 HB3 -0.16 0.26 -0.01 -0.04 2.70 2.75 1gxbB1 PHE 210 H 0.12 0.17 0.01 -0.55 8.34 8.09 1gxbB1 PHE 210 HA -0.07 0.28 0.90 -0.75 4.62 4.97 1gxbB1 PHE 210 HB2 -0.01 -0.06 -0.17 -0.04 3.15 2.87 1gxbB1 PHE 210 HB3 -0.05 0.01 -0.22 -0.04 3.06 2.77 1gxbB1 PHE 210 HD2 -0.02 0.07 -0.23 -0.04 7.28 7.06 1gxbB1 PHE 210 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.21 1gxbB1 PHE 210 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 1gxbB1 ASN 211 H -0.07 0.31 0.24 -0.55 8.53 8.46 1gxbB1 ASN 211 HA -0.07 -0.03 0.58 -0.75 4.76 4.49 1gxbB1 ASN 211 HB2 -0.62 0.12 0.12 -0.04 2.88 2.46 1gxbB1 ASN 211 HB3 -0.38 -0.01 0.04 -0.04 2.79 2.40 1gxbB1 ASN 211 HD21 -0.05 -0.03 0.00 -0.04 7.03 6.91 1gxbB1 ASN 211 HD22 -0.11 0.03 0.01 -0.04 7.74 7.63 1gxbB1 LYS 212 H -0.15 0.61 0.23 -0.55 8.42 8.55 1gxbB1 LYS 212 HA 0.03 0.32 0.71 -0.75 4.32 4.62 1gxbB1 LYS 212 HB2 0.03 0.05 -0.02 -0.04 1.87 1.89 1gxbB1 LYS 212 HB3 0.06 0.03 0.09 -0.04 1.79 1.93 1gxbB1 LYS 212 HG2 0.12 -0.10 -0.16 -0.04 1.46 1.27 1gxbB1 LYS 212 HG3 0.07 -0.01 -0.01 -0.04 1.46 1.47 1gxbB1 LYS 212 HD2 0.07 0.27 0.09 -0.04 1.69 2.08 1gxbB1 LYS 212 HD3 0.03 -0.11 -0.01 -0.04 1.68 1.55 1gxbB1 LYS 212 HE2 0.06 -0.07 -0.07 -0.04 2.99 2.86 1gxbB1 LYS 212 HE3 0.04 0.03 0.00 -0.04 2.99 3.02 1gxbB1 ILE 213 H -0.00 0.57 0.31 -0.55 8.25 8.57 1gxbB1 ILE 213 HA -0.02 0.23 1.04 -0.75 4.18 4.68 1gxbB1 ILE 213 HB -0.61 0.09 -0.09 -0.04 1.89 1.23 1gxbB1 ILE 213 HG12 -0.17 -0.08 -0.38 -0.04 1.49 0.81 1gxbB1 ILE 213 HG13 -0.17 -0.02 -0.14 -0.04 1.21 0.85 1gxbB1 ILE 213 HG23 -0.35 -0.00 -0.01 -0.04 0.93 0.53 1gxbB1 ILE 213 HD13 -0.60 -0.00 -0.14 -0.04 0.88 0.10 1gxbB1 ILE 214 H 0.04 0.69 0.38 -0.55 8.25 8.80 1gxbB1 ILE 214 HA 0.07 0.30 1.24 -0.75 4.18 5.02 1gxbB1 ILE 214 HB 0.13 -0.03 0.15 -0.04 1.89 2.09 1gxbB1 ILE 214 HG12 0.17 0.00 -0.09 -0.04 1.49 1.53 1gxbB1 ILE 214 HG13 0.15 0.03 -0.20 -0.04 1.21 1.15 1gxbB1 ILE 214 HG23 0.13 -0.02 -0.25 -0.04 0.93 0.75 1gxbB1 ILE 214 HD13 0.37 0.01 -0.12 -0.04 0.88 1.10 1gxbB1 LEU 215 H 0.04 0.56 0.32 -0.55 8.37 8.74 1gxbB1 LEU 215 HA 0.04 0.40 0.84 -0.75 4.35 4.88 1gxbB1 LEU 215 HB2 0.05 -0.07 0.15 -0.04 1.64 1.73 1gxbB1 LEU 215 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 1gxbB1 LEU 215 HG -0.01 -0.00 -0.15 -0.04 1.64 1.44 1gxbB1 LEU 215 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1gxbB1 LEU 215 HD23 0.03 0.02 -0.24 -0.04 0.89 0.66 1gxbB1 VAL 216 H 0.07 0.41 0.34 -0.55 8.24 8.51 1gxbB1 VAL 216 HA 0.11 0.33 1.00 -0.75 4.13 4.82 1gxbB1 VAL 216 HB 0.05 -0.05 -0.23 -0.04 2.12 1.84 1gxbB1 VAL 216 HG13 0.05 0.00 -0.44 -0.04 0.97 0.54 1gxbB1 VAL 216 HG23 0.03 0.01 -0.33 -0.04 0.95 0.61 1gxbB1 TYR 217 H 0.22 0.59 0.30 -0.55 8.29 8.86 1gxbB1 TYR 217 HA 0.04 0.29 0.91 -0.75 4.56 5.05 1gxbB1 TYR 217 HB2 0.06 0.01 -0.14 -0.04 3.06 2.95 1gxbB1 TYR 217 HB3 0.12 -0.03 0.13 -0.04 2.98 3.15 1gxbB1 TYR 217 HD2 0.03 0.17 -0.14 -0.04 7.15 7.17 1gxbB1 TYR 217 HE2 -0.01 0.09 -0.24 -0.04 6.85 6.64 1gxbB1 GLY 218 H -0.38 0.61 0.37 -0.55 8.43 8.49 1gxbB1 GLY 218 HA2 -0.10 0.21 1.34 -0.51 4.01 4.95 1gxbB1 GLY 218 HA3 -0.13 0.09 0.39 -0.51 4.01 3.85 1gxbB1 GLU 219 H -0.05 0.57 0.33 -0.55 8.60 8.90 1gxbB1 GLU 219 HA -0.10 0.05 0.50 -0.75 4.29 3.99 1gxbB1 GLU 219 HB2 -0.00 -0.12 0.10 -0.04 2.09 2.03 1gxbB1 GLU 219 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1gxbB1 GLU 219 HG2 0.19 0.03 0.05 -0.04 2.34 2.56 1gxbB1 GLU 219 HG3 0.16 0.33 0.24 -0.04 2.34 3.03 1gxbB1 PRO 220 HA -0.00 0.01 0.34 -0.51 4.44 4.28 1gxbB1 PRO 220 HB2 -0.00 0.08 0.17 -0.04 2.28 2.49 1gxbB1 PRO 220 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 1gxbB1 PRO 220 HG2 -0.03 0.11 -0.13 -0.04 2.03 1.93 1gxbB1 PRO 220 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1gxbB1 PRO 220 HD2 -0.08 0.12 0.19 -0.04 3.68 3.87 1gxbB1 PRO 220 HD3 -0.06 0.04 0.16 -0.04 3.65 3.75 1gxbB1 GLY 221 H -0.19 0.36 0.24 -0.55 8.43 8.29 1gxbB1 GLY 221 HA2 -0.18 -0.06 0.28 -0.51 4.01 3.55 1gxbB1 GLY 221 HA3 0.07 0.22 0.99 -0.51 4.01 4.79 1gxbB1 ILE 222 H -0.39 0.57 0.33 -0.55 8.25 8.22 1gxbB1 ILE 222 HA -0.06 0.18 0.76 -0.75 4.18 4.30 1gxbB1 ILE 222 HB -0.04 -0.07 -0.07 -0.04 1.89 1.68 1gxbB1 ILE 222 HG12 -0.13 0.10 -0.21 -0.04 1.49 1.20 1gxbB1 ILE 222 HG13 -0.07 -0.06 -0.17 -0.04 1.21 0.87 1gxbB1 ILE 222 HG23 -0.04 -0.00 -0.29 -0.04 0.93 0.56 1gxbB1 ILE 222 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 1gxbB1 ASP 223 H -0.22 0.13 -0.05 -0.55 8.40 7.72 1gxbB1 ASP 223 HA -0.13 0.28 0.25 -0.75 4.63 4.28 1gxbB1 ASP 223 HB2 -0.49 0.12 -0.29 -0.04 2.71 2.01 1gxbB1 ASP 223 HB3 -1.06 -0.03 -0.25 -0.04 2.70 1.31 1gxbB1 GLU 224 H -0.08 0.43 -0.83 -0.55 8.60 7.58 1gxbB1 GLU 224 HA -0.04 0.16 0.48 -0.75 4.29 4.13 1gxbB1 GLU 224 HB2 0.04 -0.11 -0.30 -0.04 2.09 1.68 1gxbB1 GLU 224 HB3 0.01 0.14 -0.09 -0.04 1.99 2.01 1gxbB1 GLU 224 HG2 -0.20 -0.04 -0.06 -0.04 2.34 2.01 1gxbB1 GLU 224 HG3 -0.09 0.11 0.04 -0.04 2.34 2.35 1gxbB1 VAL 225 H -0.03 0.14 -0.03 -0.55 8.24 7.77 1gxbB1 VAL 225 HA 0.01 0.02 0.36 -0.75 4.13 3.76 1gxbB1 VAL 225 HB -0.02 -0.01 -0.11 -0.04 2.12 1.94 1gxbB1 VAL 225 HG13 0.07 0.05 -0.29 -0.04 0.97 0.76 1gxbB1 VAL 225 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1gxbB1 SER 226 H 0.00 0.07 0.05 -0.55 8.46 8.04 1gxbB1 SER 226 HA 0.01 0.18 0.34 -0.75 4.49 4.26 1gxbB1 SER 226 HB2 -0.05 -0.08 0.15 -0.04 3.95 3.93 1gxbB1 SER 226 HB3 -0.02 0.11 -0.26 -0.04 3.93 3.72 1gxbB1 PRO 227 HA 0.01 0.16 0.53 -0.51 4.44 4.63 1gxbB1 PRO 227 HB2 -0.26 0.00 0.02 -0.04 2.28 2.01 1gxbB1 PRO 227 HB3 -0.28 0.06 0.05 -0.04 2.02 1.81 1gxbB1 PRO 227 HG2 -0.23 0.03 -0.04 -0.04 2.03 1.75 1gxbB1 PRO 227 HG3 -0.59 0.02 0.01 -0.04 2.03 1.42 1gxbB1 PRO 227 HD2 -0.08 0.16 0.21 -0.04 3.68 3.93 1gxbB1 PRO 227 HD3 0.04 0.26 0.15 -0.04 3.65 4.07 1gxbB1 ILE 228 H -0.06 0.05 -0.14 -0.55 8.25 7.55 1gxbB1 ILE 228 HA -0.05 0.23 1.10 -0.75 4.18 4.71 1gxbB1 ILE 228 HB -0.05 0.01 0.06 -0.04 1.89 1.86 1gxbB1 ILE 228 HG12 -0.06 0.14 -0.14 -0.04 1.49 1.39 1gxbB1 ILE 228 HG13 -0.03 -0.03 -0.47 -0.04 1.21 0.64 1gxbB1 ILE 228 HG23 -0.11 0.08 -0.04 -0.04 0.93 0.82 1gxbB1 ILE 228 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 1gxbB1 GLY 229 H -0.03 0.04 -0.14 -0.55 8.43 7.75 1gxbB1 GLY 229 HA2 -0.03 0.15 0.67 -0.51 4.01 4.30 1gxbB1 GLY 229 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.87 1gxbB1 ASN 230 H -0.02 0.13 0.22 -0.55 8.53 8.31 1gxbB1 ASN 230 HA -0.18 0.34 0.94 -0.75 4.76 5.11 1gxbB1 ASN 230 HB2 0.00 -0.06 0.19 -0.04 2.88 2.98 1gxbB1 ASN 230 HB3 -0.58 0.06 0.07 -0.04 2.79 2.30 1gxbB1 ASN 230 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1gxbB1 ASN 230 HD22 0.04 -0.01 0.08 -0.04 7.74 7.80 1gxbB1 THR 231 H -0.29 0.85 0.51 -0.55 8.28 8.80 1gxbB1 THR 231 HA -0.03 0.20 1.11 -0.75 4.39 4.92 1gxbB1 THR 231 HB -0.14 0.02 0.08 -0.04 4.32 4.24 1gxbB1 THR 231 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.01 1gxbB1 PHE 232 H 0.33 0.74 0.39 -0.55 8.34 9.25 1gxbB1 PHE 232 HA 0.02 0.19 1.10 -0.75 4.62 5.17 1gxbB1 PHE 232 HB2 0.16 -0.04 0.19 -0.04 3.15 3.42 1gxbB1 PHE 232 HB3 0.06 0.03 0.03 -0.04 3.06 3.14 1gxbB1 PHE 232 HD2 0.10 0.09 -0.01 -0.04 7.28 7.42 1gxbB1 PHE 232 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 1gxbB1 PHE 232 HZ 0.04 0.00 -0.02 -0.04 7.32 7.30 1gxbB1 MET 233 H 0.07 0.51 0.28 -0.55 8.47 8.78 1gxbB1 MET 233 HA 0.11 0.28 1.13 -0.75 4.52 5.28 1gxbB1 MET 233 HB2 0.07 0.12 0.00 -0.04 2.15 2.31 1gxbB1 MET 233 HB3 0.02 -0.13 -0.16 -0.04 2.03 1.72 1gxbB1 MET 233 HG2 -0.03 0.25 0.09 -0.04 2.63 2.89 1gxbB1 MET 233 HG3 0.07 -0.03 -0.18 -0.04 2.56 2.38 1gxbB1 MET 233 HE3 -0.21 -0.02 -0.17 -0.04 2.10 1.65 1gxbB1 LYS 234 H 0.08 0.58 0.29 -0.55 8.42 8.82 1gxbB1 LYS 234 HA 0.06 0.27 0.94 -0.75 4.32 4.84 1gxbB1 LYS 234 HB2 0.05 -0.05 0.15 -0.04 1.87 1.98 1gxbB1 LYS 234 HB3 0.04 0.03 -0.07 -0.04 1.79 1.75 1gxbB1 LYS 234 HG2 0.07 -0.09 -0.34 -0.04 1.46 1.06 1gxbB1 LYS 234 HG3 0.04 0.04 -0.23 -0.04 1.46 1.26 1gxbB1 LYS 234 HD2 0.03 0.03 -0.18 -0.04 1.69 1.52 1gxbB1 LYS 234 HD3 0.06 0.11 -0.04 -0.04 1.68 1.76 1gxbB1 LYS 234 HE2 0.03 -0.00 -0.10 -0.04 2.99 2.88 1gxbB1 LYS 234 HE3 0.04 -0.06 -0.16 -0.04 2.99 2.78 1gxbB1 ILE 235 H 0.08 0.70 0.28 -0.55 8.25 8.76 1gxbB1 ILE 235 HA 0.10 0.19 0.95 -0.75 4.18 4.66 1gxbB1 ILE 235 HB 0.12 -0.09 0.18 -0.04 1.89 2.06 1gxbB1 ILE 235 HG12 0.21 0.01 -0.13 -0.04 1.49 1.54 1gxbB1 ILE 235 HG13 0.15 -0.00 -0.12 -0.04 1.21 1.20 1gxbB1 ILE 235 HG23 0.14 0.02 -0.14 -0.04 0.93 0.91 1gxbB1 ILE 235 HD13 0.34 0.00 -0.10 -0.04 0.88 1.08 1gxbB1 VAL 236 H 0.04 0.69 0.40 -0.55 8.24 8.83 1gxbB1 VAL 236 HA 0.08 0.25 1.10 -0.75 4.13 4.80 1gxbB1 VAL 236 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1gxbB1 VAL 236 HG13 0.19 0.00 -0.22 -0.04 0.97 0.90 1gxbB1 VAL 236 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.80 1gxbB1 SER 237 H 0.16 0.64 0.38 -0.55 8.46 9.09 1gxbB1 SER 237 HA 0.08 0.36 0.72 -0.75 4.49 4.89 1gxbB1 SER 237 HB2 0.06 -0.07 0.26 -0.04 3.95 4.16 1gxbB1 SER 237 HB3 0.06 0.07 -0.07 -0.04 3.93 3.96 1gxbB1 LYS 238 H 0.05 0.29 0.28 -0.55 8.42 8.48 1gxbB1 LYS 238 HA 0.01 0.11 0.51 -0.75 4.32 4.19 1gxbB1 LYS 238 HB2 0.03 -0.04 0.14 -0.04 1.87 1.96 1gxbB1 LYS 238 HB3 0.01 -0.03 0.14 -0.04 1.79 1.86 1gxbB1 LYS 238 HG2 0.00 0.12 0.25 -0.04 1.46 1.79 1gxbB1 LYS 238 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1gxbB1 LYS 238 HD2 -0.04 -0.07 0.06 -0.04 1.69 1.60 1gxbB1 LYS 238 HD3 -0.02 0.05 0.05 -0.04 1.68 1.72 1gxbB1 LYS 238 HE2 -0.03 0.09 -0.35 -0.04 2.99 2.66 1gxbB1 LYS 238 HE3 -0.04 -0.06 -0.08 -0.04 2.99 2.77 1gxbB1 ARG 239 H 0.10 0.05 -0.31 -0.55 8.46 7.75 1gxbB1 ARG 239 HA 0.13 0.25 0.99 -0.75 4.34 4.96 1gxbB1 ARG 239 HB2 0.06 -0.02 0.18 -0.04 1.90 2.08 1gxbB1 ARG 239 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.80 1gxbB1 ARG 239 HG2 0.06 0.03 -0.15 -0.04 1.67 1.56 1gxbB1 ARG 239 HG3 0.04 -0.01 0.00 -0.04 1.67 1.66 1gxbB1 ARG 239 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 1gxbB1 ARG 239 HD3 0.07 -0.10 0.02 -0.04 3.22 3.17 1gxbB1 GLY 240 H 0.34 0.47 -0.19 -0.55 8.43 8.50 1gxbB1 GLY 240 HA2 -0.23 0.01 0.30 -0.51 4.01 3.57 1gxbB1 GLY 240 HA3 -0.02 0.22 1.03 -0.51 4.01 4.73 1gxbB1 ILE 241 H -0.12 0.18 0.18 -0.55 8.25 7.94 1gxbB1 ILE 241 HA 0.01 0.39 0.97 -0.75 4.18 4.80 1gxbB1 ILE 241 HB -0.10 -0.05 0.09 -0.04 1.89 1.79 1gxbB1 ILE 241 HG12 -0.03 0.11 -0.19 -0.04 1.49 1.34 1gxbB1 ILE 241 HG13 -0.38 -0.08 -0.20 -0.04 1.21 0.51 1gxbB1 ILE 241 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.63 1gxbB1 ILE 241 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 1gxbB1 GLU 242 H 0.04 0.65 0.29 -0.55 8.60 9.04 1gxbB1 GLU 242 HA 0.03 0.12 0.96 -0.75 4.29 4.65 1gxbB1 GLU 242 HB2 0.05 0.03 -0.02 -0.04 2.09 2.11 1gxbB1 GLU 242 HB3 0.08 -0.04 0.14 -0.04 1.99 2.13 1gxbB1 GLU 242 HG2 0.06 0.16 -0.12 -0.04 2.34 2.40 1gxbB1 GLU 242 HG3 0.05 -0.02 0.06 -0.04 2.34 2.38 1gxbB1 GLU 243 H 0.03 0.14 0.21 -0.55 8.60 8.44 1gxbB1 GLU 243 HA 0.06 0.22 0.83 -0.75 4.29 4.64 1gxbB1 GLU 243 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1gxbB1 GLU 243 HB3 0.06 -0.03 0.05 -0.04 1.99 2.02 1gxbB1 GLU 243 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1gxbB1 GLU 243 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 1gxbB1 VAL 244 H 0.06 0.47 0.27 -0.55 8.24 8.49 1gxbB1 VAL 244 HA 0.02 0.11 0.83 -0.75 4.13 4.33 1gxbB1 VAL 244 HB 0.05 -0.04 0.05 -0.04 2.12 2.13 1gxbB1 VAL 244 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.77 1gxbB1 VAL 244 HG23 0.09 0.00 -0.36 -0.04 0.95 0.65 1gxbB1 LYS 245 H -0.04 0.14 0.16 -0.55 8.42 8.13 1gxbB1 LYS 245 HA -0.25 0.17 0.89 -0.75 4.32 4.39 1gxbB1 LYS 245 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.87 1gxbB1 LYS 245 HB3 -0.10 0.00 0.10 -0.04 1.79 1.74 1gxbB1 LYS 245 HG2 -0.35 -0.00 -0.00 -0.04 1.46 1.06 1gxbB1 LYS 245 HG3 -0.76 0.00 0.08 -0.04 1.46 0.74 1gxbB1 LYS 245 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1gxbB1 LYS 245 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.55 1gxbB1 LYS 245 HE2 -0.17 -0.03 -0.04 -0.04 2.99 2.71 1gxbB1 LYS 245 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.78 1gxbB1 LEU 246 H -0.38 0.40 0.43 -0.55 8.37 8.27 1gxbB1 LEU 246 HA -0.23 0.11 0.80 -0.75 4.35 4.28 1gxbB1 LEU 246 HB2 -0.36 0.09 -0.41 -0.04 1.64 0.92 1gxbB1 LEU 246 HB3 -0.31 -0.07 -0.02 -0.04 1.64 1.21 1gxbB1 LEU 246 HG -0.53 0.03 -0.05 -0.04 1.64 1.04 1gxbB1 LEU 246 HD13 -0.33 -0.00 0.05 -0.04 0.93 0.61 1gxbB1 LEU 246 HD23 -1.09 -0.00 -0.13 -0.04 0.89 -0.37 1gxbB1 ASN 247 H -0.22 0.22 0.22 -0.55 8.53 8.21 1gxbB1 ASN 247 HA -0.12 0.29 0.95 -0.75 4.76 5.13 1gxbB1 ASN 247 HB2 -0.11 0.06 -0.05 -0.04 2.88 2.74 1gxbB1 ASN 247 HB3 -0.10 -0.08 0.07 -0.04 2.79 2.64 1gxbB1 ASN 247 HD21 -0.04 0.06 -0.02 -0.04 7.03 7.00 1gxbB1 ASN 247 HD22 -0.08 0.01 -0.19 -0.04 7.74 7.44 1gxbB1 VAL 248 H -0.02 0.43 0.10 -0.55 8.24 8.20 1gxbB1 VAL 248 HA 0.29 0.08 0.25 -0.75 4.13 3.99 1gxbB1 VAL 248 HB 0.04 0.18 -0.09 -0.04 2.12 2.21 1gxbB1 VAL 248 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.62 1gxbB1 VAL 248 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 1gxbB1 THR 249 H -0.03 -0.03 -0.50 -0.55 8.28 7.17 1gxbB1 THR 249 HA -0.01 0.44 0.57 -0.75 4.39 4.63 1gxbB1 THR 249 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1gxbB1 THR 249 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 1gxbB1 ASP 250 H -0.13 0.30 -0.11 -0.55 8.40 7.91 1gxbB1 ASP 250 HA -0.11 0.05 0.35 -0.75 4.63 4.17 1gxbB1 ASP 250 HB2 -0.39 0.15 0.10 -0.04 2.71 2.53 1gxbB1 ASP 250 HB3 -0.23 -0.03 0.14 -0.04 2.70 2.54 1gxbB1 PHE 251 H -0.01 0.20 -1.08 -0.55 8.34 6.90 1gxbB1 PHE 251 HA -0.04 0.03 0.52 -0.75 4.62 4.38 1gxbB1 PHE 251 HB2 -0.21 0.25 -0.00 -0.04 3.15 3.15 1gxbB1 PHE 251 HB3 -0.44 -0.01 -0.01 -0.04 3.06 2.56 1gxbB1 PHE 251 HD2 0.02 0.09 -0.06 -0.04 7.28 7.30 1gxbB1 PHE 251 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.21 1gxbB1 PHE 251 HZ -0.16 -0.00 -0.08 -0.04 7.32 7.03 1gxbB1 GLY 252 H -0.03 0.97 0.05 -0.55 8.43 8.87 1gxbB1 GLY 252 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1gxbB1 GLY 252 HA3 -0.04 0.09 0.63 -0.51 4.01 4.18 1gxbB1 ILE 253 H -0.05 0.17 0.11 -0.55 8.25 7.92 1gxbB1 ILE 253 HA -0.05 0.19 0.84 -0.75 4.18 4.40 1gxbB1 ILE 253 HB -0.06 -0.01 0.03 -0.04 1.89 1.81 1gxbB1 ILE 253 HG12 -0.09 0.00 -0.11 -0.04 1.49 1.25 1gxbB1 ILE 253 HG13 -0.04 -0.00 -0.60 -0.04 1.21 0.53 1gxbB1 ILE 253 HG23 -0.37 0.02 -0.35 -0.04 0.93 0.18 1gxbB1 ILE 253 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1gxbB1 SER 254 H -0.01 0.14 0.09 -0.55 8.46 8.14 1gxbB1 SER 254 HA -0.01 0.11 0.69 -0.75 4.49 4.52 1gxbB1 SER 254 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 1gxbB1 SER 254 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1gxbB1 PRO 255 HA -0.02 0.10 0.39 -0.51 4.44 4.40 1gxbB1 PRO 255 HB2 -0.02 -0.05 0.05 -0.04 2.28 2.22 1gxbB1 PRO 255 HB3 -0.03 0.10 0.18 -0.04 2.02 2.23 1gxbB1 PRO 255 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1gxbB1 PRO 255 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 1gxbB1 PRO 255 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 1gxbB1 PRO 255 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1gxbB1 ILE 256 H -0.04 0.67 0.33 -0.55 8.25 8.65 1gxbB1 ILE 256 HA -0.01 0.15 0.67 -0.75 4.18 4.25 1gxbB1 ILE 256 HB -0.12 -0.09 -0.00 -0.04 1.89 1.65 1gxbB1 ILE 256 HG12 0.06 0.02 -0.02 -0.04 1.49 1.52 1gxbB1 ILE 256 HG13 -0.00 0.07 0.07 -0.04 1.21 1.31 1gxbB1 ILE 256 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 1gxbB1 ILE 256 HD13 0.05 0.02 -0.07 -0.04 0.88 0.83 1gxbB1 PRO 257 HA -0.11 0.06 0.56 -0.51 4.44 4.43 1gxbB1 PRO 257 HB2 -0.16 -0.07 0.08 -0.04 2.28 2.09 1gxbB1 PRO 257 HB3 -0.13 0.11 0.10 -0.04 2.02 2.06 1gxbB1 PRO 257 HG2 -0.48 -0.09 0.18 -0.04 2.03 1.60 1gxbB1 PRO 257 HG3 -0.40 0.09 0.11 -0.04 2.03 1.79 1gxbB1 PRO 257 HD2 -0.24 0.07 0.23 -0.04 3.68 3.69 1gxbB1 PRO 257 HD3 -0.12 0.26 0.19 -0.04 3.65 3.94 1gxbB1 ILE 258 H -0.12 0.23 0.19 -0.55 8.25 8.01 1gxbB1 ILE 258 HA -0.19 0.05 0.25 -0.75 4.18 3.54 1gxbB1 ILE 258 HB -0.11 0.04 0.12 -0.04 1.89 1.89 1gxbB1 ILE 258 HG12 -0.08 0.04 -0.04 -0.04 1.49 1.36 1gxbB1 ILE 258 HG13 -0.10 0.03 -0.16 -0.04 1.21 0.94 1gxbB1 ILE 258 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.78 1gxbB1 ILE 258 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.64 1gxbB1 GLU 259 H -0.10 0.04 -0.39 -0.55 8.60 7.59 1gxbB1 GLU 259 HA -0.07 0.07 0.32 -0.75 4.29 3.86 1gxbB1 GLU 259 HB2 -0.10 0.00 -0.02 -0.04 2.09 1.94 1gxbB1 GLU 259 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 1gxbB1 GLU 259 HG2 -0.05 0.05 0.01 -0.04 2.34 2.31 1gxbB1 GLU 259 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 1gxbB1 LYS 260 H -0.16 0.44 -0.23 -0.55 8.42 7.91 1gxbB1 LYS 260 HA -0.07 0.12 0.50 -0.75 4.32 4.11 1gxbB1 LYS 260 HB2 -0.29 0.16 0.11 -0.04 1.87 1.81 1gxbB1 LYS 260 HB3 -0.07 -0.09 -0.04 -0.04 1.79 1.55 1gxbB1 LYS 260 HG2 -0.20 -0.06 0.04 -0.04 1.46 1.20 1gxbB1 LYS 260 HG3 -0.04 0.05 0.06 -0.04 1.46 1.48 1gxbB1 LYS 260 HD2 -0.13 -0.05 -0.09 -0.04 1.69 1.37 1gxbB1 LYS 260 HD3 -0.33 -0.00 0.05 -0.04 1.68 1.36 1gxbB1 LYS 260 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.88 1gxbB1 LYS 260 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 1gxbB1 LEU 261 H -0.14 0.35 -0.26 -0.55 8.37 7.77 1gxbB1 LEU 261 HA -0.05 0.10 0.58 -0.75 4.35 4.23 1gxbB1 LEU 261 HB2 -0.29 0.09 0.03 -0.04 1.64 1.43 1gxbB1 LEU 261 HB3 -0.33 -0.14 0.11 -0.04 1.64 1.24 1gxbB1 LEU 261 HG -0.25 0.04 -0.19 -0.04 1.64 1.19 1gxbB1 LEU 261 HD13 -1.05 -0.01 -0.08 -0.04 0.93 -0.26 1gxbB1 LEU 261 HD23 -0.05 0.03 -0.24 -0.04 0.89 0.60 1gxbB1 ILE 262 H -0.06 0.28 -0.32 -0.55 8.25 7.59 1gxbB1 ILE 262 HA -0.02 0.09 0.65 -0.75 4.18 4.14 1gxbB1 ILE 262 HB -0.04 0.05 0.05 -0.04 1.89 1.92 1gxbB1 ILE 262 HG12 -0.05 -0.04 -0.20 -0.04 1.49 1.16 1gxbB1 ILE 262 HG13 -0.07 0.13 -0.06 -0.04 1.21 1.17 1gxbB1 ILE 262 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.89 1gxbB1 ILE 262 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1gxbB1 VAL 263 H -0.00 0.68 0.28 -0.55 8.24 8.64 1gxbB1 VAL 263 HA -0.01 0.23 0.85 -0.75 4.13 4.45 1gxbB1 VAL 263 HB -0.01 -0.25 0.03 -0.04 2.12 1.85 1gxbB1 VAL 263 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 1gxbB1 VAL 263 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66 1gxbB1 ASN 264 H -0.01 0.04 0.13 -0.55 8.53 8.15 1gxbB1 ASN 264 HA -0.00 0.24 0.87 -0.75 4.76 5.12 1gxbB1 ASN 264 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.82 1gxbB1 ASN 264 HB3 -0.00 0.01 0.12 -0.04 2.79 2.88 1gxbB1 ASN 264 HD21 -0.01 0.07 -0.14 -0.04 7.03 6.90 1gxbB1 ASN 264 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 1gxbB1 SER 265 H -0.01 0.16 0.12 -0.55 8.46 8.19 1gxbB1 SER 265 HA -0.00 0.11 0.32 -0.75 4.49 4.16 1gxbB1 SER 265 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.03 1gxbB1 SER 265 HB3 -0.00 0.36 -0.04 -0.04 3.93 4.20 1gxbB1 ALA 266 H -0.01 0.22 0.15 -0.55 8.40 8.22 1gxbB1 ALA 266 HA -0.02 0.16 0.41 -0.75 4.34 4.14 1gxbB1 ALA 266 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1gxbB1 GLU 267 H -0.02 0.11 -0.09 -0.55 8.60 8.06 1gxbB1 GLU 267 HA -0.03 0.15 0.41 -0.75 4.29 4.07 1gxbB1 GLU 267 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 1gxbB1 GLU 267 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 1gxbB1 GLU 267 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.12 1gxbB1 GLU 267 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1gxbB1 ASP 268 H -0.02 -0.01 -0.38 -0.55 8.40 7.45 1gxbB1 ASP 268 HA -0.02 0.15 0.39 -0.75 4.63 4.40 1gxbB1 ASP 268 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 1gxbB1 ASP 268 HB3 -0.01 -0.15 0.15 -0.04 2.70 2.64 1gxbB1 SER 269 H -0.03 0.44 -0.20 -0.55 8.46 8.13 1gxbB1 SER 269 HA -0.03 0.05 0.42 -0.75 4.49 4.17 1gxbB1 SER 269 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 1gxbB1 SER 269 HB3 -0.04 0.15 0.17 -0.04 3.93 4.17 1gxbB1 ALA 270 H -0.05 0.51 -0.04 -0.55 8.40 8.27 1gxbB1 ALA 270 HA -0.10 -0.04 0.34 -0.75 4.34 3.79 1gxbB1 ALA 270 HB3 -0.06 0.05 0.08 -0.04 1.41 1.45 1gxbB1 ILE 271 H -0.05 0.56 -0.13 -0.55 8.25 8.09 1gxbB1 ILE 271 HA -0.05 0.14 0.40 -0.75 4.18 3.91 1gxbB1 ILE 271 HB -0.03 0.01 0.16 -0.04 1.89 1.99 1gxbB1 ILE 271 HG12 -0.02 0.16 0.06 -0.04 1.49 1.64 1gxbB1 ILE 271 HG13 -0.03 0.05 0.10 -0.04 1.21 1.29 1gxbB1 ILE 271 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1gxbB1 ILE 271 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1gxbB1 LYS 272 H -0.05 0.50 -0.11 -0.55 8.42 8.22 1gxbB1 LYS 272 HA -0.04 0.01 0.36 -0.75 4.32 3.90 1gxbB1 LYS 272 HB2 -0.04 0.07 0.18 -0.04 1.87 2.04 1gxbB1 LYS 272 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 1gxbB1 LYS 272 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1gxbB1 LYS 272 HG3 -0.02 0.21 0.11 -0.04 1.46 1.72 1gxbB1 LYS 272 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.48 1gxbB1 LYS 272 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 1gxbB1 LYS 272 HE2 -0.01 0.21 0.04 -0.04 2.99 3.19 1gxbB1 LYS 272 HE3 -0.00 -0.08 0.05 -0.04 2.99 2.92 1gxbB1 ILE 273 H -0.13 0.52 -0.38 -0.55 8.25 7.71 1gxbB1 ILE 273 HA -0.27 -0.05 0.45 -0.75 4.18 3.56 1gxbB1 ILE 273 HB -0.23 0.17 0.19 -0.04 1.89 1.98 1gxbB1 ILE 273 HG12 -0.22 -0.06 -0.06 -0.04 1.49 1.10 1gxbB1 ILE 273 HG13 -0.13 0.02 -0.07 -0.04 1.21 0.98 1gxbB1 ILE 273 HG23 -0.67 -0.01 -0.16 -0.04 0.93 0.06 1gxbB1 ILE 273 HD13 -0.13 -0.04 -0.14 -0.04 0.88 0.52 1gxbB1 VAL 274 H -0.20 0.81 0.16 -0.55 8.24 8.45 1gxbB1 VAL 274 HA -0.21 -0.05 0.34 -0.75 4.13 3.46 1gxbB1 VAL 274 HB -0.07 0.13 0.12 -0.04 2.12 2.25 1gxbB1 VAL 274 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1gxbB1 VAL 274 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.83 1gxbB1 ARG 275 H -0.08 0.86 -0.16 -0.55 8.46 8.53 1gxbB1 ARG 275 HA -0.01 0.13 0.41 -0.75 4.34 4.12 1gxbB1 ARG 275 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 1gxbB1 ARG 275 HB3 -0.01 -0.13 -0.12 -0.04 1.80 1.50 1gxbB1 ARG 275 HG2 -0.02 0.27 0.00 -0.04 1.67 1.88 1gxbB1 ARG 275 HG3 -0.03 0.30 -0.11 -0.04 1.67 1.78 1gxbB1 ARG 275 HD2 -0.01 -0.09 -0.12 -0.04 3.22 2.95 1gxbB1 ARG 275 HD3 -0.01 -0.11 -0.09 -0.04 3.22 2.97 1gxbB1 ALA 276 H -0.09 0.52 -0.27 -0.55 8.40 8.02 1gxbB1 ALA 276 HA 0.02 -0.15 0.47 -0.75 4.34 3.92 1gxbB1 ALA 276 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 1gxbB1 PHE 277 H 0.01 0.46 -0.21 -0.55 8.34 8.04 1gxbB1 PHE 277 HA -0.03 0.06 0.45 -0.75 4.62 4.34 1gxbB1 PHE 277 HB2 -0.03 0.16 0.13 -0.04 3.15 3.36 1gxbB1 PHE 277 HB3 -0.03 -0.12 0.08 -0.04 3.06 2.95 1gxbB1 PHE 277 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.04 1gxbB1 PHE 277 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 1gxbB1 PHE 277 HZ -0.08 0.07 -0.01 -0.04 7.32 7.26 1gxbB1 LEU 278 H 0.09 0.28 -0.51 -0.55 8.37 7.68 1gxbB1 LEU 278 HA 0.05 0.13 0.79 -0.75 4.35 4.56 1gxbB1 LEU 278 HB2 0.03 0.04 0.18 -0.04 1.64 1.85 1gxbB1 LEU 278 HB3 0.02 -0.06 0.08 -0.04 1.64 1.65 1gxbB1 LEU 278 HG 0.06 0.14 -0.03 -0.04 1.64 1.77 1gxbB1 LEU 278 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1gxbB1 LEU 278 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 1gxbB1 GLY 279 H 0.05 0.25 -0.10 -0.55 8.43 8.08 1gxbB1 GLY 279 HA2 0.01 -0.02 0.27 -0.51 4.01 3.77 1gxbB1 GLY 279 HA3 0.01 0.16 0.68 -0.51 4.01 4.36 1gxbB1 LYS 280 H 0.01 0.54 0.05 -0.55 8.42 8.46 1gxbB1 LYS 280 HA -0.01 0.16 0.72 -0.75 4.32 4.44 1gxbB1 LYS 280 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1gxbB1 LYS 280 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 1gxbB1 LYS 280 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.32 1gxbB1 LYS 280 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 1gxbB1 LYS 280 HD2 0.00 0.13 0.01 -0.04 1.69 1.79 1gxbB1 LYS 280 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1gxbB1 LYS 280 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1gxbB1 LYS 280 HE3 0.00 0.09 -0.01 -0.04 2.99 3.03 1gxbB1 ASP 281 H -0.00 0.15 -0.37 -0.55 8.40 7.63 1gxbB1 ASP 281 HA -0.02 0.14 0.67 -0.75 4.63 4.66 1gxbB1 ASP 281 HB2 0.00 0.16 -0.22 -0.04 2.71 2.61 1gxbB1 ASP 281 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70 1gxbB1 GLU 282 H -0.11 0.27 -0.03 -0.55 8.60 8.19 1gxbB1 GLU 282 HA -0.04 0.13 0.35 -0.75 4.29 3.98 1gxbB1 GLU 282 HB2 -0.10 0.05 0.02 -0.04 2.09 2.02 1gxbB1 GLU 282 HB3 -0.11 0.11 0.08 -0.04 1.99 2.03 1gxbB1 GLU 282 HG2 -0.47 -0.03 0.09 -0.04 2.34 1.89 1gxbB1 GLU 282 HG3 -0.70 -0.00 -0.06 -0.04 2.34 1.53 1gxbB1 HIS 283 H -0.31 0.13 -0.12 -0.55 8.41 7.57 1gxbB1 HIS 283 HA 0.01 0.10 0.35 -0.75 4.63 4.33 1gxbB1 HIS 283 HB2 -0.01 0.01 0.03 -0.04 3.26 3.25 1gxbB1 HIS 283 HB3 -0.03 0.03 -0.05 -0.04 3.20 3.10 1gxbB1 HIS 283 HD2 -0.01 0.04 0.03 -0.04 6.97 6.98 1gxbB1 HIS 283 HE1 -0.01 0.04 0.03 -0.04 7.75 7.76 1gxbB1 VAL 284 H 0.10 0.16 -0.22 -0.55 8.24 7.73 1gxbB1 VAL 284 HA 0.16 0.02 0.40 -0.75 4.13 3.96 1gxbB1 VAL 284 HB 0.03 0.13 0.12 -0.04 2.12 2.37 1gxbB1 VAL 284 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 1gxbB1 VAL 284 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1gxbB1 ALA 285 H 0.05 0.50 -0.12 -0.55 8.40 8.28 1gxbB1 ALA 285 HA 0.06 0.01 0.38 -0.75 4.34 4.04 1gxbB1 ALA 285 HB3 0.03 0.05 0.11 -0.04 1.41 1.57 1gxbB1 GLU 286 H 0.09 0.66 -0.16 -0.55 8.60 8.64 1gxbB1 GLU 286 HA 0.18 0.04 0.40 -0.75 4.29 4.16 1gxbB1 GLU 286 HB2 0.11 0.10 0.09 -0.04 2.09 2.35 1gxbB1 GLU 286 HB3 0.11 -0.05 -0.01 -0.04 1.99 2.00 1gxbB1 GLU 286 HG2 0.18 -0.02 -0.02 -0.04 2.34 2.44 1gxbB1 GLU 286 HG3 0.07 0.27 0.03 -0.04 2.34 2.66 1gxbB1 PHE 287 H 0.21 0.41 -0.33 -0.55 8.34 8.08 1gxbB1 PHE 287 HA -0.04 0.01 0.41 -0.75 4.62 4.25 1gxbB1 PHE 287 HB2 -0.01 0.08 0.12 -0.04 3.15 3.31 1gxbB1 PHE 287 HB3 -0.02 0.16 0.19 -0.04 3.06 3.35 1gxbB1 PHE 287 HD2 -0.04 0.02 0.02 -0.04 7.28 7.24 1gxbB1 PHE 287 HE2 -0.05 0.13 -0.00 -0.04 7.38 7.42 1gxbB1 PHE 287 HZ -0.06 -0.06 -0.07 -0.04 7.32 7.09 1gxbB1 ILE 288 H 0.06 0.63 -0.10 -0.55 8.25 8.30 1gxbB1 ILE 288 HA -0.20 -0.07 0.34 -0.75 4.18 3.50 1gxbB1 ILE 288 HB 0.02 0.20 0.08 -0.04 1.89 2.16 1gxbB1 ILE 288 HG12 -0.08 -0.16 -0.03 -0.04 1.49 1.18 1gxbB1 ILE 288 HG13 0.01 0.33 0.06 -0.04 1.21 1.56 1gxbB1 ILE 288 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 1gxbB1 ILE 288 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1gxbB1 LYS 289 H -0.00 0.43 -0.36 -0.55 8.42 7.93 1gxbB1 LYS 289 HA -0.10 0.06 0.56 -0.75 4.32 4.09 1gxbB1 LYS 289 HB2 -0.05 0.05 0.10 -0.04 1.87 1.92 1gxbB1 LYS 289 HB3 -0.49 0.01 -0.02 -0.04 1.79 1.25 1gxbB1 LYS 289 HG2 -0.15 -0.04 -0.16 -0.04 1.46 1.07 1gxbB1 LYS 289 HG3 -0.07 0.26 -0.00 -0.04 1.46 1.60 1gxbB1 LYS 289 HD2 -0.50 0.02 -0.18 -0.04 1.69 0.99 1gxbB1 LYS 289 HD3 -0.17 0.03 -0.14 -0.04 1.68 1.36 1gxbB1 LYS 289 HE2 -0.04 -0.02 -0.31 -0.04 2.99 2.59 1gxbB1 LYS 289 HE3 -0.19 -0.03 -0.10 -0.04 2.99 2.63 1gxbB1 ILE 290 H -0.06 0.64 -0.06 -0.55 8.25 8.22 1gxbB1 ILE 290 HA -0.59 0.05 0.36 -0.75 4.18 3.24 1gxbB1 ILE 290 HB -1.27 -0.09 -0.05 -0.04 1.89 0.45 1gxbB1 ILE 290 HG12 -0.05 0.25 0.16 -0.04 1.49 1.81 1gxbB1 ILE 290 HG13 -0.14 -0.06 -0.20 -0.04 1.21 0.77 1gxbB1 ILE 290 HG23 -0.59 0.05 -0.00 -0.04 0.93 0.34 1gxbB1 ILE 290 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.63 1gxbB1 ASN 291 H -0.15 0.35 -0.49 -0.55 8.53 7.69 1gxbB1 ASN 291 HA -0.06 -0.00 0.46 -0.75 4.76 4.41 1gxbB1 ASN 291 HB2 -0.21 0.18 0.06 -0.04 2.88 2.87 1gxbB1 ASN 291 HB3 -0.12 -0.01 -0.11 -0.04 2.79 2.51 1gxbB1 ASN 291 HD21 -0.59 -0.04 -0.04 -0.04 7.03 6.32 1gxbB1 ASN 291 HD22 -0.69 0.29 -0.04 -0.04 7.74 7.27 1gxbB1 THR 292 H -0.07 0.55 -0.05 -0.55 8.28 8.16 1gxbB1 THR 292 HA -0.01 0.01 0.32 -0.75 4.39 3.95 1gxbB1 THR 292 HB -0.06 0.07 0.12 -0.04 4.32 4.41 1gxbB1 THR 292 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 1gxbB1 ALA 293 H 0.01 0.51 -0.59 -0.55 8.40 7.78 1gxbB1 ALA 293 HA 0.13 0.07 0.17 -0.75 4.34 3.96 1gxbB1 ALA 293 HB3 0.29 0.06 -0.10 -0.04 1.41 1.62 1gxbB1 VAL 294 H 0.20 0.41 -0.24 -0.55 8.24 8.06 1gxbB1 VAL 294 HA 0.53 -0.02 0.31 -0.75 4.13 4.19 1gxbB1 VAL 294 HB 0.13 0.12 0.05 -0.04 2.12 2.39 1gxbB1 VAL 294 HG13 0.22 -0.02 -0.18 -0.04 0.97 0.95 1gxbB1 VAL 294 HG23 0.12 0.05 0.00 -0.04 0.95 1.08 1gxbB1 ALA 295 H 0.11 0.47 -0.28 -0.55 8.40 8.15 1gxbB1 ALA 295 HA 0.12 0.01 0.31 -0.75 4.34 4.03 1gxbB1 ALA 295 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1gxbB1 LEU 296 H 0.07 0.71 -0.18 -0.55 8.37 8.42 1gxbB1 LEU 296 HA -0.05 0.07 0.29 -0.75 4.35 3.91 1gxbB1 LEU 296 HB2 0.05 0.18 0.15 -0.04 1.64 1.97 1gxbB1 LEU 296 HB3 0.02 -0.13 -0.16 -0.04 1.64 1.33 1gxbB1 LEU 296 HG -0.43 -0.03 -0.09 -0.04 1.64 1.05 1gxbB1 LEU 296 HD13 -0.22 0.01 -0.08 -0.04 0.93 0.60 1gxbB1 LEU 296 HD23 -0.15 0.05 -0.16 -0.04 0.89 0.60 1gxbB1 PHE 297 H 0.28 0.41 -0.46 -0.55 8.34 8.01 1gxbB1 PHE 297 HA -0.02 -0.04 0.33 -0.75 4.62 4.14 1gxbB1 PHE 297 HB2 -0.03 -0.07 -0.08 -0.04 3.15 2.93 1gxbB1 PHE 297 HB3 0.15 0.24 0.07 -0.04 3.06 3.47 1gxbB1 PHE 297 HD2 -0.06 -0.03 -0.34 -0.04 7.28 6.82 1gxbB1 PHE 297 HE2 -0.08 0.09 -0.16 -0.04 7.38 7.19 1gxbB1 PHE 297 HZ -0.08 -0.01 -0.05 -0.04 7.32 7.13 1gxbB1 ALA 298 H 0.20 0.44 -0.21 -0.55 8.40 8.28 1gxbB1 ALA 298 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 1gxbB1 ALA 298 HB3 0.16 0.02 0.02 -0.04 1.41 1.58 1gxbB1 LEU 299 H -0.01 0.35 -0.42 -0.55 8.37 7.73 1gxbB1 LEU 299 HA -0.33 0.09 0.51 -0.75 4.35 3.87 1gxbB1 LEU 299 HB2 -0.10 0.05 0.07 -0.04 1.64 1.62 1gxbB1 LEU 299 HB3 -0.20 -0.00 0.07 -0.04 1.64 1.46 1gxbB1 LEU 299 HG -0.06 -0.01 -0.12 -0.04 1.64 1.42 1gxbB1 LEU 299 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.68 1gxbB1 LEU 299 HD23 -0.37 0.01 -0.05 -0.04 0.89 0.44 1gxbB1 ASP 300 H -0.18 0.39 -0.60 -0.55 8.40 7.47 1gxbB1 ASP 300 HA -0.24 0.07 0.33 -0.75 4.63 4.04 1gxbB1 ASP 300 HB2 -0.09 0.23 0.06 -0.04 2.71 2.87 1gxbB1 ASP 300 HB3 -0.09 -0.11 0.18 -0.04 2.70 2.64 1gxbB1 ARG 301 H -0.06 0.44 -0.17 -0.55 8.46 8.12 1gxbB1 ARG 301 HA 0.02 0.14 0.59 -0.75 4.34 4.34 1gxbB1 ARG 301 HB2 -0.03 -0.05 -0.05 -0.04 1.90 1.73 1gxbB1 ARG 301 HB3 0.11 -0.06 0.04 -0.04 1.80 1.85 1gxbB1 ARG 301 HG2 -0.09 0.04 -0.18 -0.04 1.67 1.40 1gxbB1 ARG 301 HG3 -0.10 -0.02 -0.03 -0.04 1.67 1.48 1gxbB1 ARG 301 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 1gxbB1 ARG 301 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.09 1gxbB1 VAL 302 H 0.01 0.21 -0.19 -0.55 8.24 7.71 1gxbB1 VAL 302 HA 0.10 0.18 0.70 -0.75 4.13 4.36 1gxbB1 VAL 302 HB 0.14 -0.20 0.02 -0.04 2.12 2.03 1gxbB1 VAL 302 HG13 0.21 0.02 -0.40 -0.04 0.97 0.76 1gxbB1 VAL 302 HG23 0.21 -0.00 -0.35 -0.04 0.95 0.77 1gxbB1 GLY 303 H 0.08 0.03 0.14 -0.55 8.43 8.13 1gxbB1 GLY 303 HA2 0.09 0.28 0.81 -0.51 4.01 4.68 1gxbB1 GLY 303 HA3 0.05 0.02 0.28 -0.51 4.01 3.85 1gxbB1 ASP 304 H 0.04 0.08 0.16 -0.55 8.40 8.13 1gxbB1 ASP 304 HA -0.37 0.27 0.69 -0.75 4.63 4.46 1gxbB1 ASP 304 HB2 -0.09 -0.00 0.14 -0.04 2.71 2.72 1gxbB1 ASP 304 HB3 -0.04 0.16 -0.11 -0.04 2.70 2.66 1gxbB1 PHE 305 H -0.38 0.24 0.11 -0.55 8.34 7.76 1gxbB1 PHE 305 HA 0.07 0.13 0.32 -0.75 4.62 4.39 1gxbB1 PHE 305 HB2 -0.40 0.05 0.00 -0.04 3.15 2.77 1gxbB1 PHE 305 HB3 -0.21 0.05 -0.05 -0.04 3.06 2.80 1gxbB1 PHE 305 HD2 -0.15 -0.00 -0.09 -0.04 7.28 7.00 1gxbB1 PHE 305 HE2 -0.27 0.05 -0.07 -0.04 7.38 7.05 1gxbB1 PHE 305 HZ -0.46 0.05 -0.10 -0.04 7.32 6.77 1gxbB1 ARG 306 H 0.06 0.07 -0.15 -0.55 8.46 7.88 1gxbB1 ARG 306 HA 0.21 0.21 0.46 -0.75 4.34 4.47 1gxbB1 ARG 306 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 1gxbB1 ARG 306 HB3 0.07 -0.03 -0.01 -0.04 1.80 1.79 1gxbB1 ARG 306 HG2 0.05 0.11 -0.15 -0.04 1.67 1.64 1gxbB1 ARG 306 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.58 1gxbB1 ARG 306 HD2 0.09 -0.05 -0.12 -0.04 3.22 3.10 1gxbB1 ARG 306 HD3 0.16 -0.06 0.03 -0.04 3.22 3.32 1gxbB1 GLU 307 H 0.09 0.03 -0.24 -0.55 8.60 7.93 1gxbB1 GLU 307 HA 0.12 0.09 0.35 -0.75 4.29 4.09 1gxbB1 GLU 307 HB2 0.07 -0.06 0.13 -0.04 2.09 2.19 1gxbB1 GLU 307 HB3 0.11 0.07 0.15 -0.04 1.99 2.27 1gxbB1 GLU 307 HG2 0.13 0.08 -0.05 -0.04 2.34 2.47 1gxbB1 GLU 307 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 1gxbB1 GLY 308 H 0.18 0.33 -0.23 -0.55 8.43 8.16 1gxbB1 GLY 308 HA2 0.19 0.04 0.28 -0.51 4.01 4.02 1gxbB1 GLY 308 HA3 0.24 0.10 0.23 -0.51 4.01 4.07 1gxbB1 TYR 309 H 0.40 0.54 -0.22 -0.55 8.29 8.46 1gxbB1 TYR 309 HA 0.07 0.03 0.35 -0.75 4.56 4.25 1gxbB1 TYR 309 HB2 0.35 -0.04 0.11 -0.04 3.06 3.44 1gxbB1 TYR 309 HB3 0.19 0.16 0.19 -0.04 2.98 3.47 1gxbB1 TYR 309 HD2 -0.07 -0.01 -0.22 -0.04 7.15 6.80 1gxbB1 TYR 309 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 1gxbB1 GLU 310 H 0.23 0.54 -0.13 -0.55 8.60 8.70 1gxbB1 GLU 310 HA -0.04 0.01 0.38 -0.75 4.29 3.89 1gxbB1 GLU 310 HB2 0.12 0.12 0.21 -0.04 2.09 2.49 1gxbB1 GLU 310 HB3 0.04 -0.05 0.01 -0.04 1.99 1.96 1gxbB1 GLU 310 HG2 0.12 -0.03 0.02 -0.04 2.34 2.41 1gxbB1 GLU 310 HG3 0.20 0.19 0.08 -0.04 2.34 2.76 1gxbB1 TYR 311 H 0.21 0.68 -0.05 -0.55 8.29 8.58 1gxbB1 TYR 311 HA 0.20 -0.00 0.35 -0.75 4.56 4.35 1gxbB1 TYR 311 HB2 0.07 0.03 0.06 -0.04 3.06 3.19 1gxbB1 TYR 311 HB3 0.05 0.08 0.05 -0.04 2.98 3.12 1gxbB1 TYR 311 HD2 0.06 -0.05 -0.08 -0.04 7.15 7.03 1gxbB1 TYR 311 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1gxbB1 ALA 312 H 0.04 0.56 -0.28 -0.55 8.40 8.17 1gxbB1 ALA 312 HA -0.05 -0.03 0.29 -0.75 4.34 3.81 1gxbB1 ALA 312 HB3 -0.15 0.03 0.06 -0.04 1.41 1.32 1gxbB1 ASP 313 H -0.24 0.48 -0.38 -0.55 8.40 7.71 1gxbB1 ASP 313 HA -0.20 -0.03 0.38 -0.75 4.63 4.02 1gxbB1 ASP 313 HB2 -0.33 0.07 0.17 -0.04 2.71 2.57 1gxbB1 ASP 313 HB3 -0.39 0.05 0.07 -0.04 2.70 2.38 1gxbB1 HIS 314 H -0.20 0.43 -0.10 -0.55 8.41 8.00 1gxbB1 HIS 314 HA -0.02 -0.00 0.43 -0.75 4.63 4.29 1gxbB1 HIS 314 HB2 0.08 0.18 0.15 -0.04 3.26 3.63 1gxbB1 HIS 314 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.13 1gxbB1 HIS 314 HD2 -0.10 -0.04 -0.01 -0.04 6.97 6.77 1gxbB1 HIS 314 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.61 1gxbB1 LEU 315 H 0.12 0.38 -0.20 -0.55 8.37 8.12 1gxbB1 LEU 315 HA 0.04 0.06 0.39 -0.75 4.35 4.08 1gxbB1 LEU 315 HB2 -0.03 0.04 0.14 -0.04 1.64 1.75 1gxbB1 LEU 315 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.54 1gxbB1 LEU 315 HG 0.23 0.10 -0.09 -0.04 1.64 1.83 1gxbB1 LEU 315 HD13 -0.25 0.01 -0.17 -0.04 0.93 0.48 1gxbB1 LEU 315 HD23 0.11 0.01 -0.08 -0.04 0.89 0.90 1gxbB1 ILE 316 H -0.07 0.71 -0.00 -0.55 8.25 8.34 1gxbB1 ILE 316 HA -0.23 -0.06 0.34 -0.75 4.18 3.47 1gxbB1 ILE 316 HB -0.07 0.08 0.11 -0.04 1.89 1.97 1gxbB1 ILE 316 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 1gxbB1 ILE 316 HG13 0.02 -0.09 0.02 -0.04 1.21 1.12 1gxbB1 ILE 316 HG23 -0.05 0.10 -0.06 -0.04 0.93 0.88 1gxbB1 ILE 316 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 1gxbB1 GLU 317 H -0.05 0.36 -0.47 -0.55 8.60 7.90 1gxbB1 GLU 317 HA -0.05 0.08 0.42 -0.75 4.29 3.99 1gxbB1 GLU 317 HB2 -0.00 0.17 0.08 -0.04 2.09 2.29 1gxbB1 GLU 317 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.97 1gxbB1 GLU 317 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 1gxbB1 GLU 317 HG3 -0.02 0.37 0.15 -0.04 2.34 2.80 1gxbB1 LYS 318 H -0.10 0.65 -0.25 -0.55 8.42 8.16 1gxbB1 LYS 318 HA -0.07 0.13 0.91 -0.75 4.32 4.52 1gxbB1 LYS 318 HB2 -0.06 0.11 0.07 -0.04 1.87 1.95 1gxbB1 LYS 318 HB3 -0.05 -0.08 0.15 -0.04 1.79 1.77 1gxbB1 LYS 318 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1gxbB1 LYS 318 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.42 1gxbB1 LYS 318 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1gxbB1 LYS 318 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 1gxbB1 LYS 318 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1gxbB1 LYS 318 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1gxbB1 SER 319 H -0.30 0.43 -0.16 -0.55 8.46 7.90 1gxbB1 SER 319 HA -0.31 0.07 0.39 -0.75 4.49 3.89 1gxbB1 SER 319 HB2 -1.36 0.15 0.16 -0.04 3.95 2.85 1gxbB1 SER 319 HB3 -1.23 -0.08 -0.05 -0.04 3.93 2.52 1gxbB1 LEU 320 H -0.29 0.34 -0.06 -0.55 8.37 7.81 1gxbB1 LEU 320 HA 0.10 0.02 0.41 -0.75 4.35 4.13 1gxbB1 LEU 320 HB2 0.13 0.07 0.05 -0.04 1.64 1.86 1gxbB1 LEU 320 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 1gxbB1 LEU 320 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1gxbB1 LEU 320 HD13 0.12 -0.02 0.04 -0.04 0.93 1.02 1gxbB1 LEU 320 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 1gxbB1 ASP 321 H -0.08 0.21 -0.32 -0.55 8.40 7.66 1gxbB1 ASP 321 HA -0.02 0.03 0.42 -0.75 4.63 4.30 1gxbB1 ASP 321 HB2 -0.05 0.21 0.13 -0.04 2.71 2.95 1gxbB1 ASP 321 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 1gxbB1 LYS 322 H -0.10 0.44 -0.10 -0.55 8.42 8.10 1gxbB1 LYS 322 HA -0.05 0.03 0.38 -0.75 4.32 3.93 1gxbB1 LYS 322 HB2 -0.09 0.06 0.08 -0.04 1.87 1.88 1gxbB1 LYS 322 HB3 -0.14 0.05 0.11 -0.04 1.79 1.77 1gxbB1 LYS 322 HG2 -0.07 0.07 -0.10 -0.04 1.46 1.32 1gxbB1 LYS 322 HG3 -0.11 -0.07 -0.22 -0.04 1.46 1.01 1gxbB1 LYS 322 HD2 -0.03 -0.15 0.10 -0.04 1.69 1.57 1gxbB1 LYS 322 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1gxbB1 LYS 322 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1gxbB1 LYS 322 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1gxbB1 LEU 323 H -0.08 0.73 -0.15 -0.55 8.37 8.32 1gxbB1 LEU 323 HA -0.10 -0.02 0.34 -0.75 4.35 3.82 1gxbB1 LEU 323 HB2 0.09 -0.00 0.06 -0.04 1.64 1.74 1gxbB1 LEU 323 HB3 0.06 0.16 0.16 -0.04 1.64 1.97 1gxbB1 LEU 323 HG 0.02 0.01 -0.25 -0.04 1.64 1.38 1gxbB1 LEU 323 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.77 1gxbB1 LEU 323 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1gxbB1 ASN 324 H -0.01 0.58 -0.25 -0.55 8.53 8.30 1gxbB1 ASN 324 HA 0.01 -0.05 0.35 -0.75 4.76 4.31 1gxbB1 ASN 324 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 1gxbB1 ASN 324 HB3 -0.00 0.15 0.16 -0.04 2.79 3.05 1gxbB1 ASN 324 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.87 1gxbB1 ASN 324 HD22 0.01 0.04 -0.33 -0.04 7.74 7.42 1gxbB1 GLU 325 H -0.01 0.57 -0.12 -0.55 8.60 8.50 1gxbB1 GLU 325 HA 0.01 -0.04 0.37 -0.75 4.29 3.88 1gxbB1 GLU 325 HB2 0.01 -0.05 0.07 -0.04 2.09 2.07 1gxbB1 GLU 325 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 1gxbB1 GLU 325 HG2 -0.01 0.06 0.15 -0.04 2.34 2.49 1gxbB1 GLU 325 HG3 0.01 0.05 -0.24 -0.04 2.34 2.12 1gxbB1 ILE 326 H -0.01 0.53 -0.25 -0.55 8.25 7.97 1gxbB1 ILE 326 HA 0.09 0.05 0.34 -0.75 4.18 3.91 1gxbB1 ILE 326 HB -0.06 0.08 0.14 -0.04 1.89 2.00 1gxbB1 ILE 326 HG12 0.03 -0.00 -0.06 -0.04 1.49 1.42 1gxbB1 ILE 326 HG13 -0.05 0.22 0.02 -0.04 1.21 1.36 1gxbB1 ILE 326 HG23 0.12 -0.03 -0.25 -0.04 0.93 0.74 1gxbB1 ILE 326 HD13 -0.53 -0.04 -0.15 -0.04 0.88 0.13 1gxbB1 ILE 327 H 0.05 0.68 -0.07 -0.55 8.25 8.35 1gxbB1 ILE 327 HA 0.14 0.05 0.14 -0.75 4.18 3.76 1gxbB1 ILE 327 HB 0.04 0.09 -0.03 -0.04 1.89 1.95 1gxbB1 ILE 327 HG12 0.17 -0.12 -0.23 -0.04 1.49 1.27 1gxbB1 ILE 327 HG13 0.07 0.09 -0.06 -0.04 1.21 1.26 1gxbB1 ILE 327 HG23 0.03 -0.00 -0.60 -0.04 0.93 0.32 1gxbB1 ILE 327 HD13 0.03 0.07 -0.17 -0.04 0.88 0.76 1gxbB1 SER 328 H 0.03 0.64 -0.27 -0.55 8.46 8.31 1gxbB1 SER 328 HA 0.01 -0.08 0.34 -0.75 4.49 4.00 1gxbB1 SER 328 HB2 0.01 -0.11 0.05 -0.04 3.95 3.86 1gxbB1 SER 328 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 1gxbB1 MET 329 H 0.03 0.47 -0.46 -0.55 8.47 7.97 1gxbB1 MET 329 HA 0.01 0.06 0.72 -0.75 4.52 4.55 1gxbB1 MET 329 HB2 0.04 0.23 0.11 -0.04 2.15 2.48 1gxbB1 MET 329 HB3 0.05 0.01 0.04 -0.04 2.03 2.08 1gxbB1 MET 329 HG2 0.03 -0.08 0.11 -0.04 2.63 2.64 1gxbB1 MET 329 HG3 0.02 -0.05 0.07 -0.04 2.56 2.56 1gxbB1 MET 329 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 1gxbB1 ASN 330 H -0.02 0.37 -0.60 -0.55 8.53 7.74 1gxbB1 ASN 330 HA -0.08 -0.03 0.41 -0.75 4.76 4.30 1gxbB1 ASN 330 HB2 -0.05 0.15 0.08 -0.04 2.88 3.02 1gxbB1 ASN 330 HB3 -0.12 0.07 0.01 -0.04 2.79 2.71 1gxbB1 ASN 330 HD21 -0.65 0.19 -0.00 -0.04 7.03 6.52 1gxbB1 ASN 330 HD22 -1.05 -0.01 0.01 -0.04 7.74 6.65 1gxbB1 GLY 331 H -0.06 0.21 0.16 -0.55 8.43 8.19 1gxbB1 GLY 331 HA2 -0.08 -0.09 0.35 -0.51 4.01 3.68 1gxbB1 GLY 331 HA3 -0.07 0.19 0.77 -0.51 4.01 4.39 1gxbB1 ASP 332 H -0.01 0.71 0.26 -0.55 8.40 8.81 1gxbB1 ASP 332 HA -0.01 0.12 0.90 -0.75 4.63 4.89 1gxbB1 ASP 332 HB2 -0.01 0.04 0.10 -0.04 2.71 2.81 1gxbB1 ASP 332 HB3 -0.00 0.07 0.28 -0.04 2.70 3.00 1gxbB1 VAL 333 H -0.00 0.29 0.11 -0.55 8.24 8.09 1gxbB1 VAL 333 HA 0.01 0.16 0.26 -0.75 4.13 3.81 1gxbB1 VAL 333 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 1gxbB1 VAL 333 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1gxbB1 VAL 333 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1gxbB1 THR 334 H 0.00 0.10 -0.13 -0.55 8.28 7.71 1gxbB1 THR 334 HA 0.00 0.08 0.41 -0.75 4.39 4.13 1gxbB1 THR 334 HB -0.00 0.04 -0.02 -0.04 4.32 4.30 1gxbB1 THR 334 HG23 0.00 0.02 0.05 -0.04 1.22 1.24 1gxbB1 LYS 335 H 0.00 0.15 -0.21 -0.55 8.42 7.81 1gxbB1 LYS 335 HA -0.00 -0.02 0.36 -0.75 4.32 3.91 1gxbB1 LYS 335 HB2 -0.00 -0.12 0.11 -0.04 1.87 1.82 1gxbB1 LYS 335 HB3 0.00 0.22 -0.02 -0.04 1.79 1.95 1gxbB1 LYS 335 HG2 -0.00 0.32 -0.08 -0.04 1.46 1.66 1gxbB1 LYS 335 HG3 -0.00 -0.12 0.07 -0.04 1.46 1.37 1gxbB1 LYS 335 HD2 -0.00 -0.11 0.04 -0.04 1.69 1.58 1gxbB1 LYS 335 HD3 -0.00 0.06 0.03 -0.04 1.68 1.73 1gxbB1 LYS 335 HE2 -0.01 0.12 0.11 -0.04 2.99 3.17 1gxbB1 LYS 335 HE3 -0.00 -0.09 0.03 -0.04 2.99 2.89 1gxbB1 LEU 336 H 0.00 0.19 -0.51 -0.55 8.37 7.51 1gxbB1 LEU 336 HA -0.00 0.04 0.47 -0.75 4.35 4.10 1gxbB1 LEU 336 HB2 0.01 0.21 0.16 -0.04 1.64 1.99 1gxbB1 LEU 336 HB3 0.01 0.29 0.26 -0.04 1.64 2.16 1gxbB1 LEU 336 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 1gxbB1 LEU 336 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1gxbB1 LEU 336 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1gxbB1 LYS 337 H 0.00 0.39 0.06 -0.55 8.42 8.31 1gxbB1 LYS 337 HA 0.00 0.03 0.41 -0.75 4.32 4.02 1gxbB1 LYS 337 HB2 0.00 0.00 0.26 -0.04 1.87 2.09 1gxbB1 LYS 337 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.71 1gxbB1 LYS 337 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1gxbB1 LYS 337 HG3 0.00 0.00 0.02 -0.04 1.46 1.45 1gxbB1 LYS 337 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1gxbB1 LYS 337 HD3 0.00 0.00 -0.13 -0.04 1.68 1.52 1gxbB1 LYS 337 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1gxbB1 LYS 337 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1gxbB1 THR 338 H -0.00 0.72 -0.03 -0.55 8.28 8.41 1gxbB1 THR 338 HA -0.00 -0.01 0.34 -0.75 4.39 3.97 1gxbB1 THR 338 HB -0.00 -0.04 0.02 -0.04 4.32 4.25 1gxbB1 THR 338 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 1gxbB1 ILE 339 H -0.01 0.39 -0.50 -0.55 8.25 7.58 1gxbB1 ILE 339 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 1gxbB1 ILE 339 HB -0.01 0.25 0.15 -0.04 1.89 2.23 1gxbB1 ILE 339 HG12 -0.01 0.39 0.12 -0.04 1.49 1.95 1gxbB1 ILE 339 HG13 -0.02 -0.05 -0.06 -0.04 1.21 1.03 1gxbB1 ILE 339 HG23 -0.03 -0.05 -0.16 -0.04 0.93 0.65 1gxbB1 ILE 339 HD13 -0.02 -0.05 -0.04 -0.04 0.88 0.72 1gxbB1 VAL 340 H -0.00 0.36 -0.22 -0.55 8.24 7.83 1gxbB1 VAL 340 HA -0.00 0.01 0.44 -0.75 4.13 3.83 1gxbB1 VAL 340 HB 0.00 0.12 0.16 -0.04 2.12 2.36 1gxbB1 VAL 340 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 1gxbB1 VAL 340 HG23 0.01 0.11 0.00 -0.04 0.95 1.03 1gxbB1 VAL 341 H -0.00 0.36 -0.33 -0.55 8.24 7.73 1gxbB1 VAL 341 HA -0.00 -0.01 0.30 -0.75 4.13 3.67 1gxbB1 VAL 341 HB -0.00 0.17 0.14 -0.04 2.12 2.38 1gxbB1 VAL 341 HG13 -0.00 -0.04 0.12 -0.04 0.97 1.00 1gxbB1 VAL 341 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1gxbB1 LYS 342 H -0.00 0.34 -1.50 -0.55 8.42 6.71 1gxbB1 LYS 342 HA -0.01 0.02 0.71 -0.75 4.32 4.29 1gxbB1 LYS 342 HB2 -0.01 0.26 -0.06 -0.04 1.87 2.02 1gxbB1 LYS 342 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.65 1gxbB1 LYS 342 HG2 -0.01 -0.15 -0.02 -0.04 1.46 1.24 1gxbB1 LYS 342 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1gxbB1 LYS 342 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 1gxbB1 LYS 342 HD3 -0.01 -0.13 -0.08 -0.04 1.68 1.42 1gxbB1 LYS 342 HE2 -0.01 0.21 -0.40 -0.04 2.99 2.75 1gxbB1 LYS 342 HE3 -0.01 -0.06 -0.88 -0.04 2.99 2.00