============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 11 1.000 -4.917 8.445 21.314 -99.200 -91.000 TYR 15 0.840 -8.190 12.184 26.188 -99.200 -91.000 PHE 34 1.000 5.599 7.683 34.688 -99.200 -91.000 TRP 44 1.040 5.412 12.572 35.672 -99.200 -91.000 TRP6 44 1.020 3.665 13.543 34.402 -99.200 -91.000 TRP 51 1.040 3.683 21.428 38.654 -99.200 -91.000 TRP6 51 1.020 2.540 23.240 37.661 -99.200 -91.000 TYR 60 0.840 -0.827 27.203 37.599 -99.200 -91.000 PHE 64 1.000 -2.905 23.389 34.702 -99.200 -91.000 PHE 67 1.000 -1.857 13.062 38.211 -99.200 -91.000 HIS 68 0.900 -4.847 18.722 34.567 -99.200 -91.000 TYR 75 0.840 4.844 19.060 23.310 -99.200 -91.000 PHE 83 1.000 2.860 13.186 23.412 -99.200 -91.000 PHE 90 1.000 -3.301 5.078 18.686 -99.200 -91.000 PHE 97 1.000 -0.282 7.218 22.372 -99.200 -91.000 HIS 98 0.900 4.540 1.308 24.883 -99.200 -91.000 TYR 99 0.840 5.025 8.715 24.896 -99.200 -91.000 PHE 102 1.000 3.526 13.557 28.295 -99.200 -91.000 HIS 103 0.900 -3.269 12.316 23.277 -99.200 -91.000 TYR 104 0.840 -7.279 13.015 30.903 -99.200 -91.000 TYR 105 0.840 -2.940 12.955 34.068 -99.200 -91.000 HIS 119 0.900 -2.924 32.913 21.524 -99.200 -91.000 TYR 122 0.840 4.754 34.425 13.179 -99.200 -91.000 PHE 129 1.000 5.930 18.887 7.500 -99.200 -91.000 HIS 130 0.900 6.638 19.838 -1.170 -99.200 -91.000 TYR 131 0.840 -3.280 22.036 0.619 -99.200 -91.000 PHE 139 1.000 0.628 21.913 12.095 -99.200 -91.000 PHE 142 1.000 -1.042 17.471 22.706 -99.200 -91.000 PHE 157 1.000 12.654 25.332 17.723 -99.200 -91.000 PHE 158 1.000 13.239 28.424 7.764 -99.200 -91.000 HIS 161 0.900 18.622 22.271 2.628 -99.200 -91.000 PHE 165 1.000 3.928 24.062 8.485 -99.200 -91.000 TYR 174 0.840 2.774 33.390 26.127 -99.200 -91.000 PHE 178 1.000 1.920 26.077 32.422 -99.200 -91.000 PHE 180 1.000 12.272 21.317 31.560 -99.200 -91.000 TYR 192 0.840 -8.010 18.900 20.089 -99.200 -91.000 TYR 195 0.840 -4.339 25.077 11.541 -99.200 -91.000 TYR 203 0.840 10.595 27.595 -5.203 -99.200 -91.000 PHE 207 1.000 -1.837 33.362 5.900 -99.200 -91.000 TYR 218 0.840 -7.621 6.568 16.796 -99.200 -91.000 TYR 222 0.840 -5.333 3.907 24.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxzA1 PRO 4 HA -0.24 0.10 0.30 -0.51 4.44 4.08 1gxzA1 PRO 4 HB2 -0.27 -0.01 -0.19 -0.04 2.28 1.78 1gxzA1 PRO 4 HB3 -0.30 -0.02 -0.02 -0.04 2.02 1.64 1gxzA1 PRO 4 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.96 1gxzA1 PRO 4 HG3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1gxzA1 PRO 4 HD2 -0.03 -0.04 0.05 -0.04 3.68 3.62 1gxzA1 PRO 4 HD3 -0.04 -0.01 0.05 -0.04 3.65 3.62 1gxzA1 LEU 5 H -0.48 0.69 0.28 -0.55 8.37 8.32 1gxzA1 LEU 5 HA -0.13 0.15 0.89 -0.75 4.35 4.50 1gxzA1 LEU 5 HB2 -1.25 0.01 -0.02 -0.04 1.64 0.34 1gxzA1 LEU 5 HB3 -0.20 0.01 0.06 -0.04 1.64 1.48 1gxzA1 LEU 5 HG -0.30 -0.02 -0.17 -0.04 1.64 1.10 1gxzA1 LEU 5 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.67 1gxzA1 LEU 5 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.79 1gxzA1 MET 6 H 0.04 0.11 0.16 -0.55 8.47 8.22 1gxzA1 MET 6 HA 0.16 0.25 0.77 -0.75 4.52 4.95 1gxzA1 MET 6 HB2 0.10 -0.07 0.06 -0.04 2.15 2.20 1gxzA1 MET 6 HB3 0.11 0.03 -0.01 -0.04 2.03 2.12 1gxzA1 MET 6 HG2 0.05 -0.02 0.01 -0.04 2.63 2.62 1gxzA1 MET 6 HG3 0.05 -0.01 -0.01 -0.04 2.56 2.55 1gxzA1 MET 6 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 1gxzA1 LEU 7 H 0.26 0.71 0.23 -0.55 8.37 9.03 1gxzA1 LEU 7 HA 0.26 0.15 0.72 -0.75 4.35 4.73 1gxzA1 LEU 7 HB2 0.37 -0.01 -0.27 -0.04 1.64 1.69 1gxzA1 LEU 7 HB3 0.34 -0.11 0.08 -0.04 1.64 1.91 1gxzA1 LEU 7 HG 0.32 0.01 -0.15 -0.04 1.64 1.78 1gxzA1 LEU 7 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 1gxzA1 LEU 7 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.64 1gxzA1 ASP 8 H 0.12 0.23 0.08 -0.55 8.40 8.29 1gxzA1 ASP 8 HA 0.13 0.25 0.81 -0.75 4.63 5.07 1gxzA1 ASP 8 HB2 0.06 -0.12 0.23 -0.04 2.71 2.85 1gxzA1 ASP 8 HB3 0.08 0.07 -0.11 -0.04 2.70 2.70 1gxzA1 THR 9 H 0.05 0.14 0.15 -0.55 8.28 8.07 1gxzA1 THR 9 HA 0.02 0.15 0.67 -0.75 4.39 4.48 1gxzA1 THR 9 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1gxzA1 THR 9 HG23 0.03 0.03 -0.03 -0.04 1.22 1.22 1gxzA1 ALA 10 H 0.06 -0.02 -0.29 -0.55 8.40 7.60 1gxzA1 ALA 10 HA 0.07 -0.02 0.28 -0.75 4.34 3.93 1gxzA1 ALA 10 HB3 0.06 0.07 -0.20 -0.04 1.41 1.30 1gxzA1 PRO 11 HA 0.02 0.16 0.37 -0.51 4.44 4.48 1gxzA1 PRO 11 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 1gxzA1 PRO 11 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 1gxzA1 PRO 11 HG2 0.05 0.04 -0.02 -0.04 2.03 2.06 1gxzA1 PRO 11 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 1gxzA1 PRO 11 HD2 0.06 0.06 0.11 -0.04 3.68 3.86 1gxzA1 PRO 11 HD3 0.04 -0.00 -0.08 -0.04 3.65 3.57 1gxzA1 ASN 12 H 0.09 0.03 -0.38 -0.55 8.53 7.71 1gxzA1 ASN 12 HA 0.16 0.17 0.76 -0.75 4.76 5.10 1gxzA1 ASN 12 HB2 0.10 0.10 0.03 -0.04 2.88 3.07 1gxzA1 ASN 12 HB3 0.11 -0.12 0.06 -0.04 2.79 2.80 1gxzA1 ASN 12 HD21 0.05 0.00 -0.05 -0.04 7.03 7.00 1gxzA1 ASN 12 HD22 0.07 0.05 -0.02 -0.04 7.74 7.79 1gxzA1 ALA 13 H 0.11 0.24 -0.18 -0.55 8.40 8.03 1gxzA1 ALA 13 HA 0.14 0.32 0.59 -0.75 4.34 4.63 1gxzA1 ALA 13 HB3 0.08 0.03 -0.05 -0.04 1.41 1.43 1gxzA1 PHE 14 H 0.06 0.47 0.29 -0.55 8.34 8.61 1gxzA1 PHE 14 HA -0.76 -0.01 0.52 -0.75 4.62 3.61 1gxzA1 PHE 14 HB2 -1.24 0.09 0.18 -0.04 3.15 2.14 1gxzA1 PHE 14 HB3 -0.64 -0.02 0.16 -0.04 3.06 2.52 1gxzA1 PHE 14 HD2 -1.85 0.08 -0.02 -0.04 7.28 5.44 1gxzA1 PHE 14 HE2 -0.53 0.01 -0.04 -0.04 7.38 6.77 1gxzA1 PHE 14 HZ -0.19 -0.13 -0.03 -0.04 7.32 6.92 1gxzA1 ASP 15 H -0.49 0.00 0.17 -0.55 8.40 7.53 1gxzA1 ASP 15 HA -0.08 0.27 0.81 -0.75 4.63 4.87 1gxzA1 ASP 15 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 1gxzA1 ASP 15 HB3 -0.02 0.20 -0.27 -0.04 2.70 2.56 1gxzA1 ASP 16 H -1.28 0.02 -0.02 -0.55 8.40 6.58 1gxzA1 ASP 16 HA -0.53 0.23 0.38 -0.75 4.63 3.95 1gxzA1 ASP 16 HB2 -1.53 0.03 0.05 -0.04 2.71 1.22 1gxzA1 ASP 16 HB3 -0.96 0.10 -0.02 -0.04 2.70 1.77 1gxzA1 GLN 17 H -0.41 0.10 0.30 -0.55 8.47 7.91 1gxzA1 GLN 17 HA -0.25 0.26 0.78 -0.75 4.36 4.39 1gxzA1 GLN 17 HB2 -0.34 -0.09 0.11 -0.04 2.15 1.79 1gxzA1 GLN 17 HB3 -0.37 0.03 0.08 -0.04 2.02 1.71 1gxzA1 GLN 17 HG2 -2.02 0.02 0.00 -0.04 2.40 0.36 1gxzA1 GLN 17 HG3 -0.74 0.18 -0.00 -0.04 2.39 1.79 1gxzA1 GLN 17 HE21 -0.23 0.19 -0.14 -0.04 6.97 6.75 1gxzA1 GLN 17 HE22 -0.33 0.03 0.05 -0.04 7.69 7.40 1gxzA1 TYR 18 H -0.54 -0.11 0.03 -0.55 8.29 7.12 1gxzA1 TYR 18 HA 0.00 -0.10 0.27 -0.75 4.56 3.98 1gxzA1 TYR 18 HB2 0.11 0.27 -0.13 -0.04 3.06 3.27 1gxzA1 TYR 18 HB3 0.14 -0.06 -0.00 -0.04 2.98 3.02 1gxzA1 TYR 18 HD2 0.09 0.06 -0.26 -0.04 7.15 7.00 1gxzA1 TYR 18 HE2 0.27 0.07 -0.13 -0.04 6.85 7.03 1gxzA1 GLU 19 H -0.08 0.02 -0.10 -0.55 8.60 7.91 1gxzA1 GLU 19 HA 0.00 0.15 0.58 -0.75 4.29 4.27 1gxzA1 GLU 19 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 1gxzA1 GLU 19 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.96 1gxzA1 GLU 19 HG2 -0.08 0.10 -0.06 -0.04 2.34 2.27 1gxzA1 GLU 19 HG3 -0.14 -0.12 -0.08 -0.04 2.34 1.96 1gxzA1 GLY 20 H 0.02 0.20 0.20 -0.55 8.43 8.30 1gxzA1 GLY 20 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1gxzA1 GLY 20 HA3 0.00 0.20 0.53 -0.51 4.01 4.23 1gxzA1 CYS 21 H 0.06 0.22 -0.44 -0.55 8.50 7.80 1gxzA1 CYS 21 HA 0.01 0.24 0.82 -0.75 4.58 4.90 1gxzA1 CYS 21 HB2 0.01 -0.02 0.12 -0.04 2.97 3.04 1gxzA1 CYS 21 HB3 0.02 0.17 -0.19 -0.04 2.97 2.93 1gxzA1 VAL 22 H 0.06 0.15 0.03 -0.55 8.24 7.93 1gxzA1 VAL 22 HA 0.13 0.10 0.40 -0.75 4.13 4.00 1gxzA1 VAL 22 HB 0.06 -0.04 0.14 -0.04 2.12 2.24 1gxzA1 VAL 22 HG13 0.11 0.03 -0.16 -0.04 0.97 0.91 1gxzA1 VAL 22 HG23 0.11 0.04 0.11 -0.04 0.95 1.18 1gxzA1 ASN 23 H 0.02 0.13 -0.11 -0.55 8.53 8.03 1gxzA1 ASN 23 HA 0.02 0.11 0.42 -0.75 4.76 4.56 1gxzA1 ASN 23 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1gxzA1 ASN 23 HB3 0.01 0.07 -0.01 -0.04 2.79 2.82 1gxzA1 ASN 23 HD21 0.03 0.05 0.00 -0.04 7.03 7.07 1gxzA1 ASN 23 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1gxzA1 LYS 24 H -0.02 0.05 -0.30 -0.55 8.42 7.59 1gxzA1 LYS 24 HA -0.04 0.08 0.40 -0.75 4.32 4.00 1gxzA1 LYS 24 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 1gxzA1 LYS 24 HB3 -0.03 0.11 0.07 -0.04 1.79 1.89 1gxzA1 LYS 24 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1gxzA1 LYS 24 HG3 -0.01 -0.19 0.05 -0.04 1.46 1.26 1gxzA1 LYS 24 HD2 -0.00 -0.06 0.10 -0.04 1.69 1.68 1gxzA1 LYS 24 HD3 -0.01 0.06 0.04 -0.04 1.68 1.73 1gxzA1 LYS 24 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.97 1gxzA1 LYS 24 HE3 0.00 -0.02 0.20 -0.04 2.99 3.12 1gxzA1 MET 25 H -0.17 0.56 -0.20 -0.55 8.47 8.12 1gxzA1 MET 25 HA -0.34 0.04 0.45 -0.75 4.52 3.92 1gxzA1 MET 25 HB2 -0.76 0.15 0.12 -0.04 2.15 1.61 1gxzA1 MET 25 HB3 -1.78 -0.07 -0.04 -0.04 2.03 0.10 1gxzA1 MET 25 HG2 -0.12 0.12 -0.02 -0.04 2.63 2.57 1gxzA1 MET 25 HG3 -0.29 -0.08 -0.08 -0.04 2.56 2.07 1gxzA1 MET 25 HE3 -0.25 -0.01 -0.09 -0.04 2.10 1.70 1gxzA1 GLU 26 H -0.18 0.52 -0.12 -0.55 8.60 8.27 1gxzA1 GLU 26 HA -0.05 -0.04 0.38 -0.75 4.29 3.82 1gxzA1 GLU 26 HB2 -0.01 0.17 0.22 -0.04 2.09 2.43 1gxzA1 GLU 26 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1gxzA1 GLU 26 HG2 0.15 0.12 0.06 -0.04 2.34 2.63 1gxzA1 GLU 26 HG3 0.10 -0.06 -0.04 -0.04 2.34 2.29 1gxzA1 GLU 27 H -0.09 0.42 -0.28 -0.55 8.60 8.10 1gxzA1 GLU 27 HA -0.04 0.04 0.48 -0.75 4.29 4.03 1gxzA1 GLU 27 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 1gxzA1 GLU 27 HB3 -0.06 0.14 0.14 -0.04 1.99 2.17 1gxzA1 GLU 27 HG2 -0.04 0.00 -0.20 -0.04 2.34 2.07 1gxzA1 GLU 27 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1gxzA1 LYS 28 H -0.16 0.32 -0.12 -0.55 8.42 7.92 1gxzA1 LYS 28 HA -0.09 0.12 0.78 -0.75 4.32 4.38 1gxzA1 LYS 28 HB2 -0.14 0.03 0.14 -0.04 1.87 1.85 1gxzA1 LYS 28 HB3 -0.09 -0.08 0.06 -0.04 1.79 1.64 1gxzA1 LYS 28 HG2 -0.05 -0.04 -0.00 -0.04 1.46 1.32 1gxzA1 LYS 28 HG3 -0.07 0.10 0.04 -0.04 1.46 1.49 1gxzA1 LYS 28 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 1gxzA1 LYS 28 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 1gxzA1 LYS 28 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1gxzA1 LYS 28 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1gxzA1 ALA 29 H -0.30 0.86 0.05 -0.55 8.40 8.46 1gxzA1 ALA 29 HA -0.28 -0.10 0.36 -0.75 4.34 3.57 1gxzA1 ALA 29 HB3 -0.68 0.01 0.06 -0.04 1.41 0.76 1gxzA1 PRO 30 HA -0.07 0.01 0.45 -0.51 4.44 4.32 1gxzA1 PRO 30 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 1gxzA1 PRO 30 HB3 0.13 0.00 0.05 -0.04 2.02 2.16 1gxzA1 PRO 30 HG2 -0.01 0.12 0.05 -0.04 2.03 2.15 1gxzA1 PRO 30 HG3 -0.27 -0.05 0.03 -0.04 2.03 1.69 1gxzA1 PRO 30 HD2 -0.11 0.27 -0.42 -0.04 3.68 3.37 1gxzA1 PRO 30 HD3 -0.20 0.21 -0.02 -0.04 3.65 3.60 1gxzA1 LEU 31 H -0.09 0.37 -0.19 -0.55 8.37 7.92 1gxzA1 LEU 31 HA -0.07 0.07 0.50 -0.75 4.35 4.10 1gxzA1 LEU 31 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 1gxzA1 LEU 31 HB3 -0.07 0.14 0.15 -0.04 1.64 1.82 1gxzA1 LEU 31 HG -0.07 -0.05 -0.17 -0.04 1.64 1.30 1gxzA1 LEU 31 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 1gxzA1 LEU 31 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 1gxzA1 LEU 32 H -0.14 0.48 -0.07 -0.55 8.37 8.10 1gxzA1 LEU 32 HA -0.15 0.07 0.43 -0.75 4.35 3.96 1gxzA1 LEU 32 HB2 -0.18 0.05 0.08 -0.04 1.64 1.54 1gxzA1 LEU 32 HB3 -0.17 -0.17 -0.03 -0.04 1.64 1.23 1gxzA1 LEU 32 HG -0.11 0.19 -0.03 -0.04 1.64 1.65 1gxzA1 LEU 32 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 1gxzA1 LEU 32 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 1gxzA1 LEU 33 H -0.23 0.75 -0.19 -0.55 8.37 8.16 1gxzA1 LEU 33 HA -0.47 -0.16 0.35 -0.75 4.35 3.31 1gxzA1 LEU 33 HB2 -0.23 0.03 0.07 -0.04 1.64 1.47 1gxzA1 LEU 33 HB3 -0.32 0.21 0.13 -0.04 1.64 1.62 1gxzA1 LEU 33 HG -1.52 0.02 -0.22 -0.04 1.64 -0.13 1gxzA1 LEU 33 HD13 -0.80 -0.03 -0.05 -0.04 0.93 0.01 1gxzA1 LEU 33 HD23 -0.54 0.01 -0.07 -0.04 0.89 0.25 1gxzA1 GLN 34 H -0.29 0.41 -0.30 -0.55 8.47 7.74 1gxzA1 GLN 34 HA -0.27 0.01 0.41 -0.75 4.36 3.75 1gxzA1 GLN 34 HB2 -0.10 0.05 0.15 -0.04 2.15 2.21 1gxzA1 GLN 34 HB3 -0.12 0.27 0.18 -0.04 2.02 2.31 1gxzA1 GLN 34 HG2 -0.04 -0.01 -0.10 -0.04 2.40 2.21 1gxzA1 GLN 34 HG3 0.02 -0.04 0.05 -0.04 2.39 2.37 1gxzA1 GLN 34 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1gxzA1 GLN 34 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1gxzA1 GLU 35 H -0.20 0.34 -0.25 -0.55 8.60 7.95 1gxzA1 GLU 35 HA -0.10 0.06 0.47 -0.75 4.29 3.97 1gxzA1 GLU 35 HB2 -0.10 0.05 0.11 -0.04 2.09 2.10 1gxzA1 GLU 35 HB3 -0.15 0.06 0.18 -0.04 1.99 2.04 1gxzA1 GLU 35 HG2 -0.10 -0.03 -0.19 -0.04 2.34 1.98 1gxzA1 GLU 35 HG3 -0.07 0.01 0.02 -0.04 2.34 2.25 1gxzA1 ASP 36 H -0.28 0.66 -0.05 -0.55 8.40 8.19 1gxzA1 ASP 36 HA -0.17 -0.01 0.32 -0.75 4.63 4.02 1gxzA1 ASP 36 HB2 -0.42 0.21 0.14 -0.04 2.71 2.60 1gxzA1 ASP 36 HB3 -0.24 0.11 -0.10 -0.04 2.70 2.43 1gxzA1 PHE 37 H -0.31 0.46 -0.29 -0.55 8.34 7.65 1gxzA1 PHE 37 HA -0.13 0.04 0.40 -0.75 4.62 4.18 1gxzA1 PHE 37 HB2 -0.10 0.18 0.13 -0.04 3.15 3.33 1gxzA1 PHE 37 HB3 -0.07 -0.05 -0.00 -0.04 3.06 2.89 1gxzA1 PHE 37 HD2 -0.12 -0.02 -0.08 -0.04 7.28 7.02 1gxzA1 PHE 37 HE2 -0.24 -0.03 -0.11 -0.04 7.38 6.96 1gxzA1 PHE 37 HZ -1.59 -0.03 -0.08 -0.04 7.32 5.58 1gxzA1 ASN 38 H 0.00 0.45 -0.15 -0.55 8.53 8.28 1gxzA1 ASN 38 HA -0.01 -0.00 0.37 -0.75 4.76 4.37 1gxzA1 ASN 38 HB2 -0.02 0.07 0.17 -0.04 2.88 3.06 1gxzA1 ASN 38 HB3 -0.06 0.09 0.10 -0.04 2.79 2.88 1gxzA1 ASN 38 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 1gxzA1 ASN 38 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 1gxzA1 MET 39 H -0.13 0.34 -0.47 -0.55 8.47 7.67 1gxzA1 MET 39 HA -0.24 0.13 0.77 -0.75 4.52 4.43 1gxzA1 MET 39 HB2 -0.35 0.02 0.06 -0.04 2.15 1.84 1gxzA1 MET 39 HB3 -0.94 -0.05 0.12 -0.04 2.03 1.12 1gxzA1 MET 39 HG2 -0.14 0.20 -0.02 -0.04 2.63 2.63 1gxzA1 MET 39 HG3 -0.11 -0.07 -0.05 -0.04 2.56 2.28 1gxzA1 MET 39 HE3 -0.13 -0.00 0.02 -0.04 2.10 1.94 1gxzA1 ASN 40 H -0.10 0.35 -0.31 -0.55 8.53 7.92 1gxzA1 ASN 40 HA -0.12 0.07 0.85 -0.75 4.76 4.81 1gxzA1 ASN 40 HB2 -0.23 0.08 -0.05 -0.04 2.88 2.64 1gxzA1 ASN 40 HB3 -0.14 -0.02 0.22 -0.04 2.79 2.81 1gxzA1 ASN 40 HD21 -0.48 -0.07 0.01 -0.04 7.03 6.46 1gxzA1 ASN 40 HD22 -0.99 0.34 0.09 -0.04 7.74 7.15 1gxzA1 ALA 41 H -0.06 0.23 0.06 -0.55 8.40 8.09 1gxzA1 ALA 41 HA -0.05 0.16 0.45 -0.75 4.34 4.14 1gxzA1 ALA 41 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 1gxzA1 LYS 42 H -0.03 0.13 -0.12 -0.55 8.42 7.85 1gxzA1 LYS 42 HA -0.02 0.10 0.46 -0.75 4.32 4.10 1gxzA1 LYS 42 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1gxzA1 LYS 42 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1gxzA1 LYS 42 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1gxzA1 LYS 42 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1gxzA1 LYS 42 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1gxzA1 LYS 42 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1gxzA1 LYS 42 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1gxzA1 LYS 42 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1gxzA1 LEU 43 H -0.03 0.16 -0.20 -0.55 8.37 7.76 1gxzA1 LEU 43 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 1gxzA1 LEU 43 HB2 -0.10 -0.01 0.10 -0.04 1.64 1.60 1gxzA1 LEU 43 HB3 -0.03 0.28 0.15 -0.04 1.64 2.01 1gxzA1 LEU 43 HG 0.36 0.00 -0.30 -0.04 1.64 1.67 1gxzA1 LEU 43 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.86 1gxzA1 LEU 43 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 1gxzA1 LYS 44 H -0.09 0.50 -0.15 -0.55 8.42 8.12 1gxzA1 LYS 44 HA -1.05 -0.02 0.36 -0.75 4.32 2.86 1gxzA1 LYS 44 HB2 -0.26 0.06 0.15 -0.04 1.87 1.78 1gxzA1 LYS 44 HB3 -0.18 0.16 0.16 -0.04 1.79 1.88 1gxzA1 LYS 44 HG2 -0.31 -0.03 -0.11 -0.04 1.46 0.98 1gxzA1 LYS 44 HG3 -0.88 -0.05 0.05 -0.04 1.46 0.53 1gxzA1 LYS 44 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.54 1gxzA1 LYS 44 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.54 1gxzA1 LYS 44 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1gxzA1 LYS 44 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1gxzA1 VAL 45 H -0.08 0.47 -0.18 -0.55 8.24 7.90 1gxzA1 VAL 45 HA -0.05 0.03 0.46 -0.75 4.13 3.81 1gxzA1 VAL 45 HB -0.03 0.10 0.22 -0.04 2.12 2.38 1gxzA1 VAL 45 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1gxzA1 VAL 45 HG23 -0.04 0.05 0.07 -0.04 0.95 0.99 1gxzA1 ALA 46 H 0.00 0.66 0.02 -0.55 8.40 8.54 1gxzA1 ALA 46 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 1gxzA1 ALA 46 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 1gxzA1 TRP 47 H 0.18 0.68 -0.19 -0.55 7.97 8.09 1gxzA1 TRP 47 HA 0.10 0.02 0.45 -0.75 4.62 4.43 1gxzA1 TRP 47 HB2 0.14 0.01 0.05 -0.04 3.23 3.39 1gxzA1 TRP 47 HB3 -0.26 0.13 0.12 -0.04 3.23 3.17 1gxzA1 TRP 47 HD1 0.06 0.05 -0.20 -0.04 7.22 7.08 1gxzA1 TRP 47 HE1 0.09 0.00 -0.08 -0.04 10.20 10.17 1gxzA1 TRP 47 HE3 0.44 0.01 -0.08 -0.04 7.59 7.92 1gxzA1 TRP 47 HZ2 -0.06 -0.04 -0.05 -0.04 7.44 7.25 1gxzA1 TRP 47 HZ3 0.09 -0.01 -0.08 -0.04 7.13 7.09 1gxzA1 TRP 47 HH2 -0.14 0.10 0.02 -0.04 7.19 7.13 1gxzA1 GLU 48 H 0.07 0.57 -0.06 -0.55 8.60 8.65 1gxzA1 GLU 48 HA 0.07 -0.01 0.41 -0.75 4.29 4.00 1gxzA1 GLU 48 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 1gxzA1 GLU 48 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1gxzA1 GLU 48 HG2 0.04 -0.07 0.05 -0.04 2.34 2.32 1gxzA1 GLU 48 HG3 -0.04 0.18 0.17 -0.04 2.34 2.60 1gxzA1 GLU 49 H 0.03 0.49 -0.22 -0.55 8.60 8.35 1gxzA1 GLU 49 HA 0.04 0.04 0.48 -0.75 4.29 4.09 1gxzA1 GLU 49 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1gxzA1 GLU 49 HB3 0.05 0.09 0.18 -0.04 1.99 2.27 1gxzA1 GLU 49 HG2 0.20 0.00 -0.23 -0.04 2.34 2.28 1gxzA1 GLU 49 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 1gxzA1 ALA 50 H 0.03 0.52 -0.09 -0.55 8.40 8.32 1gxzA1 ALA 50 HA 0.12 0.02 0.42 -0.75 4.34 4.15 1gxzA1 ALA 50 HB3 -0.13 0.01 0.14 -0.04 1.41 1.39 1gxzA1 LYS 51 H -0.21 0.66 -0.15 -0.55 8.42 8.17 1gxzA1 LYS 51 HA -0.16 -0.03 0.41 -0.75 4.32 3.78 1gxzA1 LYS 51 HB2 -0.20 0.16 0.13 -0.04 1.87 1.92 1gxzA1 LYS 51 HB3 -0.03 0.07 0.03 -0.04 1.79 1.81 1gxzA1 LYS 51 HG2 -0.16 -0.05 0.00 -0.04 1.46 1.21 1gxzA1 LYS 51 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 1gxzA1 LYS 51 HD2 0.03 0.03 -0.08 -0.04 1.69 1.63 1gxzA1 LYS 51 HD3 0.09 -0.05 0.12 -0.04 1.68 1.80 1gxzA1 LYS 51 HE2 0.10 0.00 -0.01 -0.04 2.99 3.04 1gxzA1 LYS 51 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1gxzA1 LYS 52 H 0.00 0.40 -0.23 -0.55 8.42 8.03 1gxzA1 LYS 52 HA 0.00 0.02 0.44 -0.75 4.32 4.03 1gxzA1 LYS 52 HB2 0.04 0.15 0.18 -0.04 1.87 2.20 1gxzA1 LYS 52 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1gxzA1 LYS 52 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 1gxzA1 LYS 52 HG3 0.01 0.15 0.13 -0.04 1.46 1.72 1gxzA1 LYS 52 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1gxzA1 LYS 52 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1gxzA1 LYS 52 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1gxzA1 LYS 52 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 1gxzA1 ARG 53 H 0.05 0.40 -0.12 -0.55 8.46 8.24 1gxzA1 ARG 53 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1gxzA1 ARG 53 HB2 0.12 -0.02 0.10 -0.04 1.90 2.07 1gxzA1 ARG 53 HB3 -0.08 0.06 0.18 -0.04 1.80 1.93 1gxzA1 ARG 53 HG2 -0.74 0.00 -0.06 -0.04 1.67 0.83 1gxzA1 ARG 53 HG3 -0.15 0.02 -0.33 -0.04 1.67 1.17 1gxzA1 ARG 53 HD2 -0.12 0.10 -0.05 -0.04 3.22 3.10 1gxzA1 ARG 53 HD3 -0.05 -0.07 0.07 -0.04 3.22 3.14 1gxzA1 TRP 54 H 0.12 0.67 -0.10 -0.55 7.97 8.12 1gxzA1 TRP 54 HA -0.10 0.03 0.43 -0.75 4.62 4.23 1gxzA1 TRP 54 HB2 -0.15 0.00 -0.04 -0.04 3.23 3.00 1gxzA1 TRP 54 HB3 -0.19 0.10 0.15 -0.04 3.23 3.25 1gxzA1 TRP 54 HD1 -0.16 0.04 -0.08 -0.04 7.22 6.99 1gxzA1 TRP 54 HE1 -0.12 -0.09 -0.04 -0.04 10.20 9.91 1gxzA1 TRP 54 HE3 0.05 0.10 -0.02 -0.04 7.59 7.68 1gxzA1 TRP 54 HZ2 -0.17 -0.01 -0.18 -0.04 7.44 7.04 1gxzA1 TRP 54 HZ3 0.18 0.08 -0.07 -0.04 7.13 7.28 1gxzA1 TRP 54 HH2 -1.02 0.07 -0.12 -0.04 7.19 6.08 1gxzA1 ASN 55 H 0.00 0.58 -0.16 -0.55 8.53 8.40 1gxzA1 ASN 55 HA -0.35 -0.04 0.42 -0.75 4.76 4.03 1gxzA1 ASN 55 HB2 -0.05 0.13 0.15 -0.04 2.88 3.06 1gxzA1 ASN 55 HB3 -0.09 -0.05 0.04 -0.04 2.79 2.65 1gxzA1 ASN 55 HD21 0.01 -0.09 -0.05 -0.04 7.03 6.85 1gxzA1 ASN 55 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1gxzA1 ASN 56 H -0.11 0.33 -0.42 -0.55 8.53 7.78 1gxzA1 ASN 56 HA -0.12 0.04 0.54 -0.75 4.76 4.46 1gxzA1 ASN 56 HB2 -0.07 0.17 0.21 -0.04 2.88 3.15 1gxzA1 ASN 56 HB3 -0.07 -0.07 0.02 -0.04 2.79 2.63 1gxzA1 ASN 56 HD21 -0.01 -0.11 -0.04 -0.04 7.03 6.83 1gxzA1 ASN 56 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.66 1gxzA1 ILE 57 H -0.20 0.38 0.04 -0.55 8.25 7.92 1gxzA1 ILE 57 HA -0.16 0.11 0.72 -0.75 4.18 4.10 1gxzA1 ILE 57 HB -0.15 0.00 0.04 -0.04 1.89 1.74 1gxzA1 ILE 57 HG12 -0.10 0.24 0.25 -0.04 1.49 1.83 1gxzA1 ILE 57 HG13 -0.17 -0.05 0.08 -0.04 1.21 1.03 1gxzA1 ILE 57 HG23 -0.09 0.00 -0.00 -0.04 0.93 0.80 1gxzA1 ILE 57 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.89 1gxzA1 LYS 58 H -0.79 0.55 0.01 -0.55 8.42 7.64 1gxzA1 LYS 58 HA -0.43 -0.02 0.27 -0.75 4.32 3.39 1gxzA1 LYS 58 HB2 -0.76 -0.06 -0.00 -0.04 1.87 1.00 1gxzA1 LYS 58 HB3 -2.84 -0.05 0.08 -0.04 1.79 -1.06 1gxzA1 LYS 58 HG2 -0.82 0.22 0.08 -0.04 1.46 0.90 1gxzA1 LYS 58 HG3 -0.43 0.04 -0.13 -0.04 1.46 0.90 1gxzA1 LYS 58 HD2 -0.27 -0.06 -0.07 -0.04 1.69 1.25 1gxzA1 LYS 58 HD3 -1.04 -0.10 -0.08 -0.04 1.68 0.42 1gxzA1 LYS 58 HE2 -0.33 0.06 0.04 -0.04 2.99 2.71 1gxzA1 LYS 58 HE3 -0.19 0.02 -0.01 -0.04 2.99 2.77 1gxzA1 PRO 59 HA -0.09 0.02 0.36 -0.51 4.44 4.22 1gxzA1 PRO 59 HB2 -0.10 0.04 -0.05 -0.04 2.28 2.12 1gxzA1 PRO 59 HB3 -0.09 -0.06 0.08 -0.04 2.02 1.91 1gxzA1 PRO 59 HG2 -0.14 0.06 0.04 -0.04 2.03 1.95 1gxzA1 PRO 59 HG3 -0.16 -0.06 0.03 -0.04 2.03 1.80 1gxzA1 PRO 59 HD2 -0.21 0.31 -0.52 -0.04 3.68 3.22 1gxzA1 PRO 59 HD3 -0.36 0.09 -0.26 -0.04 3.65 3.09 1gxzA1 SER 60 H -0.14 0.48 -0.53 -0.55 8.46 7.72 1gxzA1 SER 60 HA -0.09 -0.05 0.37 -0.75 4.49 3.97 1gxzA1 SER 60 HB2 -0.10 -0.13 0.05 -0.04 3.95 3.73 1gxzA1 SER 60 HB3 -0.12 0.10 0.18 -0.04 3.93 4.05 1gxzA1 ARG 61 H -0.15 0.17 -0.03 -0.55 8.46 7.91 1gxzA1 ARG 61 HA -0.13 0.22 0.95 -0.75 4.34 4.62 1gxzA1 ARG 61 HB2 -0.33 0.01 0.05 -0.04 1.90 1.59 1gxzA1 ARG 61 HB3 -0.29 -0.24 0.26 -0.04 1.80 1.48 1gxzA1 ARG 61 HG2 -0.13 -0.02 -0.31 -0.04 1.67 1.17 1gxzA1 ARG 61 HG3 -0.15 -0.05 -0.02 -0.04 1.67 1.42 1gxzA1 ARG 61 HD2 -0.11 -0.08 0.07 -0.04 3.22 3.06 1gxzA1 ARG 61 HD3 -0.10 0.18 0.14 -0.04 3.22 3.40 1gxzA1 SER 62 H -0.29 0.09 0.17 -0.55 8.46 7.89 1gxzA1 SER 62 HA -0.08 0.21 0.86 -0.75 4.49 4.73 1gxzA1 SER 62 HB2 -0.04 0.02 0.08 -0.04 3.95 3.98 1gxzA1 SER 62 HB3 -0.06 0.02 0.01 -0.04 3.93 3.87 1gxzA1 TYR 63 H 0.13 0.22 0.18 -0.55 8.29 8.28 1gxzA1 TYR 63 HA -0.09 0.18 0.80 -0.75 4.56 4.70 1gxzA1 TYR 63 HB2 0.11 0.04 -0.02 -0.04 3.06 3.15 1gxzA1 TYR 63 HB3 -0.43 -0.01 0.04 -0.04 2.98 2.53 1gxzA1 TYR 63 HD2 -0.18 -0.02 -0.11 -0.04 7.15 6.81 1gxzA1 TYR 63 HE2 -0.01 0.13 -0.11 -0.04 6.85 6.83 1gxzA1 PRO 64 HA 0.08 0.03 0.38 -0.51 4.44 4.42 1gxzA1 PRO 64 HB2 0.17 -0.04 -0.09 -0.04 2.28 2.28 1gxzA1 PRO 64 HB3 0.09 0.08 0.14 -0.04 2.02 2.28 1gxzA1 PRO 64 HG2 0.08 0.15 -0.19 -0.04 2.03 2.03 1gxzA1 PRO 64 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1gxzA1 PRO 64 HD2 -0.04 0.03 0.07 -0.04 3.68 3.70 1gxzA1 PRO 64 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 1gxzA1 LYS 65 H 0.09 0.12 0.18 -0.55 8.42 8.26 1gxzA1 LYS 65 HA 0.12 0.08 0.52 -0.75 4.32 4.30 1gxzA1 LYS 65 HB2 0.07 0.01 0.17 -0.04 1.87 2.08 1gxzA1 LYS 65 HB3 0.08 -0.00 0.05 -0.04 1.79 1.87 1gxzA1 LYS 65 HG2 0.06 -0.00 0.06 -0.04 1.46 1.53 1gxzA1 LYS 65 HG3 0.07 0.04 0.07 -0.04 1.46 1.59 1gxzA1 LYS 65 HD2 0.06 -0.05 0.13 -0.04 1.69 1.79 1gxzA1 LYS 65 HD3 0.05 0.02 0.11 -0.04 1.68 1.82 1gxzA1 LYS 65 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1gxzA1 LYS 65 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1gxzA1 GLY 66 H 0.15 0.18 0.14 -0.55 8.43 8.36 1gxzA1 GLY 66 HA2 0.14 -0.03 0.30 -0.51 4.01 3.91 1gxzA1 GLY 66 HA3 0.13 0.17 0.68 -0.51 4.01 4.48 1gxzA1 PHE 67 H 0.32 0.41 -0.49 -0.55 8.34 8.03 1gxzA1 PHE 67 HA 0.25 -0.04 0.42 -0.75 4.62 4.50 1gxzA1 PHE 67 HB2 0.10 0.05 -0.09 -0.04 3.15 3.17 1gxzA1 PHE 67 HB3 0.21 0.06 -0.01 -0.04 3.06 3.29 1gxzA1 PHE 67 HD2 -0.04 0.02 -0.23 -0.04 7.28 6.98 1gxzA1 PHE 67 HE2 -0.31 0.02 -0.09 -0.04 7.38 6.96 1gxzA1 PHE 67 HZ -0.41 0.04 -0.27 -0.04 7.32 6.64 1gxzA1 ASN 68 H 0.19 0.04 0.22 -0.55 8.53 8.43 1gxzA1 ASN 68 HA 0.15 0.33 0.88 -0.75 4.76 5.37 1gxzA1 ASN 68 HB2 -0.01 -0.11 0.17 -0.04 2.88 2.89 1gxzA1 ASN 68 HB3 0.09 0.16 -0.12 -0.04 2.79 2.88 1gxzA1 ASN 68 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1gxzA1 ASN 68 HD22 0.11 0.11 -0.01 -0.04 7.74 7.91 1gxzA1 ASP 69 H -0.03 0.24 0.13 -0.55 8.40 8.20 1gxzA1 ASP 69 HA -0.15 0.11 0.32 -0.75 4.63 4.16 1gxzA1 ASP 69 HB2 -0.28 -0.01 0.08 -0.04 2.71 2.46 1gxzA1 ASP 69 HB3 -0.12 0.04 0.01 -0.04 2.70 2.58 1gxzA1 PHE 70 H -0.40 0.10 -0.26 -0.55 8.34 7.22 1gxzA1 PHE 70 HA -0.21 0.09 0.39 -0.75 4.62 4.13 1gxzA1 PHE 70 HB2 -1.03 -0.01 0.03 -0.04 3.15 2.09 1gxzA1 PHE 70 HB3 -1.99 0.01 -0.06 -0.04 3.06 0.98 1gxzA1 PHE 70 HD2 -0.37 -0.01 -0.01 -0.04 7.28 6.84 1gxzA1 PHE 70 HE2 -0.07 0.04 -0.02 -0.04 7.38 7.29 1gxzA1 PHE 70 HZ -0.01 0.03 -0.00 -0.04 7.32 7.30 1gxzA1 HIS 71 H -0.78 0.13 -0.17 -0.55 8.41 7.04 1gxzA1 HIS 71 HA -0.46 0.11 0.42 -0.75 4.63 3.95 1gxzA1 HIS 71 HB2 -1.89 0.10 0.12 -0.04 3.26 1.55 1gxzA1 HIS 71 HB3 -1.29 0.04 0.03 -0.04 3.20 1.94 1gxzA1 HIS 71 HD2 -0.23 0.15 0.02 -0.04 6.97 6.86 1gxzA1 HIS 71 HE1 -0.04 0.25 0.04 -0.04 7.75 7.96 1gxzA1 GLY 72 H -0.93 0.45 -0.10 -0.55 8.43 7.30 1gxzA1 GLY 72 HA2 -0.65 0.08 0.36 -0.51 4.01 3.29 1gxzA1 GLY 72 HA3 -3.00 0.08 0.23 -0.51 4.01 0.81 1gxzA1 THR 73 H -1.11 0.62 -0.12 -0.55 8.28 7.12 1gxzA1 THR 73 HA -0.54 0.07 0.33 -0.75 4.39 3.50 1gxzA1 THR 73 HB -1.08 0.05 0.08 -0.04 4.32 3.33 1gxzA1 THR 73 HG23 -1.70 -0.04 -0.20 -0.04 1.22 -0.76 1gxzA1 ALA 74 H -0.45 0.50 -0.29 -0.55 8.40 7.62 1gxzA1 ALA 74 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1gxzA1 ALA 74 HB3 -0.26 0.03 -0.04 -0.04 1.41 1.10 1gxzA1 LEU 75 H -0.34 0.50 -0.24 -0.55 8.37 7.74 1gxzA1 LEU 75 HA -0.16 -0.01 0.35 -0.75 4.35 3.76 1gxzA1 LEU 75 HB2 -0.42 0.18 0.14 -0.04 1.64 1.50 1gxzA1 LEU 75 HB3 -0.34 -0.04 -0.09 -0.04 1.64 1.13 1gxzA1 LEU 75 HG -0.35 0.04 0.02 -0.04 1.64 1.32 1gxzA1 LEU 75 HD13 -0.84 -0.00 -0.10 -0.04 0.93 -0.06 1gxzA1 LEU 75 HD23 -0.25 -0.02 -0.06 -0.04 0.89 0.51 1gxzA1 VAL 76 H -0.14 0.54 -0.12 -0.55 8.24 7.97 1gxzA1 VAL 76 HA -0.05 0.11 0.26 -0.75 4.13 3.69 1gxzA1 VAL 76 HB -0.16 0.01 0.16 -0.04 2.12 2.10 1gxzA1 VAL 76 HG13 -0.53 -0.01 -0.09 -0.04 0.97 0.30 1gxzA1 VAL 76 HG23 0.12 0.14 0.06 -0.04 0.95 1.23 1gxzA1 ALA 77 H -0.05 0.68 -0.18 -0.55 8.40 8.31 1gxzA1 ALA 77 HA 0.24 -0.04 0.32 -0.75 4.34 4.10 1gxzA1 ALA 77 HB3 0.25 -0.00 0.03 -0.04 1.41 1.65 1gxzA1 TYR 78 H 0.23 0.50 -0.39 -0.55 8.29 8.08 1gxzA1 TYR 78 HA 0.17 -0.07 0.39 -0.75 4.56 4.30 1gxzA1 TYR 78 HB2 -0.01 -0.00 0.04 -0.04 3.06 3.05 1gxzA1 TYR 78 HB3 -0.01 0.16 0.07 -0.04 2.98 3.15 1gxzA1 TYR 78 HD2 0.13 0.00 -0.16 -0.04 7.15 7.07 1gxzA1 TYR 78 HE2 0.22 -0.02 -0.10 -0.04 6.85 6.91 1gxzA1 THR 79 H 0.18 0.52 -0.22 -0.55 8.28 8.22 1gxzA1 THR 79 HA 0.07 0.07 0.52 -0.75 4.39 4.29 1gxzA1 THR 79 HB 0.17 -0.15 0.22 -0.04 4.32 4.52 1gxzA1 THR 79 HG23 0.16 0.05 -0.02 -0.04 1.22 1.37 1gxzA1 GLY 80 H 0.16 0.31 -0.76 -0.55 8.43 7.59 1gxzA1 GLY 80 HA2 0.03 0.16 0.76 -0.51 4.01 4.45 1gxzA1 GLY 80 HA3 0.10 -0.03 0.34 -0.51 4.01 3.92 1gxzA1 SER 81 H -0.07 0.15 0.16 -0.55 8.46 8.15 1gxzA1 SER 81 HA -0.02 0.15 0.39 -0.75 4.49 4.25 1gxzA1 SER 81 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1gxzA1 SER 81 HB3 -0.06 0.05 0.13 -0.04 3.93 4.02 1gxzA1 ILE 82 H 0.00 0.18 -0.21 -0.55 8.25 7.67 1gxzA1 ILE 82 HA 0.02 0.03 0.40 -0.75 4.18 3.88 1gxzA1 ILE 82 HB -0.00 -0.02 0.06 -0.04 1.89 1.89 1gxzA1 ILE 82 HG12 -0.10 0.02 -0.02 -0.04 1.49 1.35 1gxzA1 ILE 82 HG13 0.00 -0.06 0.03 -0.04 1.21 1.14 1gxzA1 ILE 82 HG23 -0.11 0.08 -0.21 -0.04 0.93 0.66 1gxzA1 ILE 82 HD13 0.09 0.01 -0.11 -0.04 0.88 0.83 1gxzA1 ALA 83 H -0.06 0.41 -0.38 -0.55 8.40 7.82 1gxzA1 ALA 83 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 1gxzA1 ALA 83 HB3 -0.29 0.12 0.10 -0.04 1.41 1.30 1gxzA1 VAL 84 H 0.01 0.27 -0.15 -0.55 8.24 7.82 1gxzA1 VAL 84 HA 0.05 0.09 0.40 -0.75 4.13 3.91 1gxzA1 VAL 84 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 1gxzA1 VAL 84 HG13 0.05 0.01 -0.09 -0.04 0.97 0.89 1gxzA1 VAL 84 HG23 0.04 0.02 0.06 -0.04 0.95 1.03 1gxzA1 ASP 85 H 0.07 0.20 -0.07 -0.55 8.40 8.05 1gxzA1 ASP 85 HA 0.10 0.07 0.41 -0.75 4.63 4.46 1gxzA1 ASP 85 HB2 0.11 0.00 0.13 -0.04 2.71 2.91 1gxzA1 ASP 85 HB3 0.19 0.05 0.10 -0.04 2.70 3.00 1gxzA1 PHE 86 H 0.09 0.55 -0.14 -0.55 8.34 8.29 1gxzA1 PHE 86 HA -0.84 -0.03 0.38 -0.75 4.62 3.38 1gxzA1 PHE 86 HB2 -0.63 -0.04 0.00 -0.04 3.15 2.45 1gxzA1 PHE 86 HB3 -0.12 0.12 0.06 -0.04 3.06 3.08 1gxzA1 PHE 86 HD2 -0.36 0.02 -0.05 -0.04 7.28 6.84 1gxzA1 PHE 86 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.48 1gxzA1 PHE 86 HZ 0.33 -0.00 -0.06 -0.04 7.32 7.55 1gxzA1 ASN 87 H 0.07 0.82 0.00 -0.55 8.53 8.88 1gxzA1 ASN 87 HA -0.16 -0.06 0.47 -0.75 4.76 4.26 1gxzA1 ASN 87 HB2 0.07 0.13 0.17 -0.04 2.88 3.20 1gxzA1 ASN 87 HB3 0.07 -0.03 0.04 -0.04 2.79 2.83 1gxzA1 ASN 87 HD21 0.19 -0.05 -0.03 -0.04 7.03 7.10 1gxzA1 ASN 87 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.72 1gxzA1 ARG 88 H 0.05 0.48 -0.27 -0.55 8.46 8.16 1gxzA1 ARG 88 HA 0.08 0.02 0.45 -0.75 4.34 4.14 1gxzA1 ARG 88 HB2 0.07 0.03 0.12 -0.04 1.90 2.08 1gxzA1 ARG 88 HB3 0.09 0.12 0.23 -0.04 1.80 2.20 1gxzA1 ARG 88 HG2 0.09 -0.03 -0.27 -0.04 1.67 1.42 1gxzA1 ARG 88 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 1gxzA1 ARG 88 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 1gxzA1 ARG 88 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 1gxzA1 ALA 89 H 0.10 0.66 0.03 -0.55 8.40 8.65 1gxzA1 ALA 89 HA 0.21 0.05 0.33 -0.75 4.34 4.17 1gxzA1 ALA 89 HB3 0.34 -0.00 0.09 -0.04 1.41 1.80 1gxzA1 VAL 90 H 0.05 0.56 -0.22 -0.55 8.24 8.08 1gxzA1 VAL 90 HA 0.18 -0.05 0.47 -0.75 4.13 3.98 1gxzA1 VAL 90 HB -0.08 0.12 0.21 -0.04 2.12 2.33 1gxzA1 VAL 90 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1gxzA1 VAL 90 HG23 0.02 -0.02 0.04 -0.04 0.95 0.94 1gxzA1 ARG 91 H 0.08 0.59 -0.10 -0.55 8.46 8.48 1gxzA1 ARG 91 HA 0.10 -0.04 0.40 -0.75 4.34 4.05 1gxzA1 ARG 91 HB2 0.09 0.03 0.18 -0.04 1.90 2.16 1gxzA1 ARG 91 HB3 0.09 0.13 0.24 -0.04 1.80 2.22 1gxzA1 ARG 91 HG2 0.10 -0.03 -0.22 -0.04 1.67 1.47 1gxzA1 ARG 91 HG3 0.12 -0.03 0.05 -0.04 1.67 1.77 1gxzA1 ARG 91 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.24 1gxzA1 ARG 91 HD3 0.12 -0.03 -0.01 -0.04 3.22 3.26 1gxzA1 GLU 92 H 0.12 0.69 -0.13 -0.55 8.60 8.73 1gxzA1 GLU 92 HA 0.08 0.08 0.60 -0.75 4.29 4.29 1gxzA1 GLU 92 HB2 0.08 0.05 -0.02 -0.04 2.09 2.15 1gxzA1 GLU 92 HB3 0.05 -0.08 0.09 -0.04 1.99 2.01 1gxzA1 GLU 92 HG2 0.07 -0.04 -0.07 -0.04 2.34 2.25 1gxzA1 GLU 92 HG3 0.09 0.24 0.05 -0.04 2.34 2.68 1gxzA1 PHE 93 H 0.20 0.33 -0.59 -0.55 8.34 7.72 1gxzA1 PHE 93 HA -0.05 0.03 0.19 -0.75 4.62 4.03 1gxzA1 PHE 93 HB2 -0.23 0.04 0.24 -0.04 3.15 3.16 1gxzA1 PHE 93 HB3 -0.08 0.17 0.15 -0.04 3.06 3.27 1gxzA1 PHE 93 HD2 -0.66 0.07 -0.13 -0.04 7.28 6.52 1gxzA1 PHE 93 HE2 -0.57 -0.01 -0.02 -0.04 7.38 6.74 1gxzA1 PHE 93 HZ -0.39 -0.02 -0.01 -0.04 7.32 6.85 1gxzA1 LYS 94 H 0.25 0.74 0.05 -0.55 8.42 8.89 1gxzA1 LYS 94 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 1gxzA1 LYS 94 HB2 0.31 0.10 0.16 -0.04 1.87 2.39 1gxzA1 LYS 94 HB3 0.13 -0.06 0.07 -0.04 1.79 1.89 1gxzA1 LYS 94 HG2 0.08 -0.01 -0.07 -0.04 1.46 1.41 1gxzA1 LYS 94 HG3 0.18 -0.04 0.07 -0.04 1.46 1.63 1gxzA1 LYS 94 HD2 0.08 -0.05 -0.09 -0.04 1.69 1.59 1gxzA1 LYS 94 HD3 0.06 -0.05 -0.03 -0.04 1.68 1.62 1gxzA1 LYS 94 HE2 0.18 0.12 0.14 -0.04 2.99 3.39 1gxzA1 LYS 94 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 1gxzA1 GLU 95 H 0.02 0.20 -0.45 -0.55 8.60 7.82 1gxzA1 GLU 95 HA -0.00 0.04 0.48 -0.75 4.29 4.05 1gxzA1 GLU 95 HB2 0.01 0.16 0.05 -0.04 2.09 2.27 1gxzA1 GLU 95 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1gxzA1 GLU 95 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1gxzA1 GLU 95 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.26 1gxzA1 ASN 96 H -0.14 0.49 -0.34 -0.55 8.53 7.99 1gxzA1 ASN 96 HA -0.09 0.05 0.44 -0.75 4.76 4.40 1gxzA1 ASN 96 HB2 -0.05 -0.13 0.11 -0.04 2.88 2.76 1gxzA1 ASN 96 HB3 -0.03 0.13 0.04 -0.04 2.79 2.88 1gxzA1 ASN 96 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.93 1gxzA1 ASN 96 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1gxzA1 PRO 97 HA -1.07 0.07 0.43 -0.51 4.44 3.36 1gxzA1 PRO 97 HB2 -0.26 -0.03 -0.01 -0.04 2.28 1.94 1gxzA1 PRO 97 HB3 -0.57 0.07 0.08 -0.04 2.02 1.56 1gxzA1 PRO 97 HG2 -0.12 -0.08 0.06 -0.04 2.03 1.84 1gxzA1 PRO 97 HG3 -0.11 0.07 0.05 -0.04 2.03 1.99 1gxzA1 PRO 97 HD2 -0.12 0.09 0.05 -0.04 3.68 3.65 1gxzA1 PRO 97 HD3 -0.19 0.37 0.00 -0.04 3.65 3.79 1gxzA1 GLY 98 H -0.12 0.15 -0.23 -0.55 8.43 7.68 1gxzA1 GLY 98 HA2 -0.02 0.07 0.43 -0.51 4.01 3.98 1gxzA1 GLY 98 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 1gxzA1 GLN 99 H -0.13 0.48 -0.52 -0.55 8.47 7.76 1gxzA1 GLN 99 HA -0.33 0.19 0.88 -0.75 4.36 4.35 1gxzA1 GLN 99 HB2 -0.06 0.20 0.08 -0.04 2.15 2.33 1gxzA1 GLN 99 HB3 -0.06 -0.06 0.20 -0.04 2.02 2.06 1gxzA1 GLN 99 HG2 -0.02 -0.07 -0.20 -0.04 2.40 2.07 1gxzA1 GLN 99 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 1gxzA1 GLN 99 HE21 0.12 -0.01 -0.03 -0.04 6.97 7.00 1gxzA1 GLN 99 HE22 0.04 -0.07 -0.25 -0.04 7.69 7.36 1gxzA1 PHE 100 H -0.09 0.33 -0.29 -0.55 8.34 7.73 1gxzA1 PHE 100 HA -0.04 0.15 0.75 -0.75 4.62 4.73 1gxzA1 PHE 100 HB2 0.02 0.14 0.05 -0.04 3.15 3.33 1gxzA1 PHE 100 HB3 0.03 0.01 0.21 -0.04 3.06 3.27 1gxzA1 PHE 100 HD2 0.03 0.07 -0.11 -0.04 7.28 7.23 1gxzA1 PHE 100 HE2 0.06 0.01 -0.23 -0.04 7.38 7.18 1gxzA1 PHE 100 HZ 0.44 0.00 -0.09 -0.04 7.32 7.63 1gxzA1 HIS 101 H -0.39 0.36 -0.08 -0.55 8.41 7.76 1gxzA1 HIS 101 HA -0.28 0.11 0.62 -0.75 4.63 4.32 1gxzA1 HIS 101 HB2 -0.41 -0.02 0.12 -0.04 3.26 2.91 1gxzA1 HIS 101 HB3 -0.29 0.05 0.06 -0.04 3.20 2.98 1gxzA1 HIS 101 HD2 -0.07 -0.02 0.03 -0.04 6.97 6.86 1gxzA1 HIS 101 HE1 -0.04 0.12 0.02 -0.04 7.75 7.80 1gxzA1 TYR 102 H -0.61 0.37 -0.45 -0.55 8.29 7.06 1gxzA1 TYR 102 HA -0.11 0.11 0.61 -0.75 4.56 4.42 1gxzA1 TYR 102 HB2 -1.01 0.08 -0.13 -0.04 3.06 1.96 1gxzA1 TYR 102 HB3 0.18 -0.10 0.09 -0.04 2.98 3.12 1gxzA1 TYR 102 HD2 -0.31 -0.06 -0.11 -0.04 7.15 6.63 1gxzA1 TYR 102 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 1gxzA1 LYS 103 H -0.22 0.26 0.05 -0.55 8.42 7.96 1gxzA1 LYS 103 HA 0.13 0.10 0.33 -0.75 4.32 4.12 1gxzA1 LYS 103 HB2 -0.22 -0.04 0.08 -0.04 1.87 1.65 1gxzA1 LYS 103 HB3 -0.27 0.03 -0.03 -0.04 1.79 1.49 1gxzA1 LYS 103 HG2 -1.15 0.02 0.07 -0.04 1.46 0.35 1gxzA1 LYS 103 HG3 -0.35 0.10 0.15 -0.04 1.46 1.31 1gxzA1 LYS 103 HD2 -0.29 -0.02 0.02 -0.04 1.69 1.36 1gxzA1 LYS 103 HD3 -0.64 -0.01 0.01 -0.04 1.68 1.00 1gxzA1 LYS 103 HE2 -0.16 0.01 -0.00 -0.04 2.99 2.80 1gxzA1 LYS 103 HE3 -0.57 0.01 0.01 -0.04 2.99 2.40 1gxzA1 ALA 104 H -0.10 0.13 -0.21 -0.55 8.40 7.67 1gxzA1 ALA 104 HA -0.14 0.14 0.58 -0.75 4.34 4.17 1gxzA1 ALA 104 HB3 -0.21 0.01 -0.04 -0.04 1.41 1.13 1gxzA1 PHE 105 H 0.15 0.03 -0.27 -0.55 8.34 7.69 1gxzA1 PHE 105 HA 0.09 0.07 0.29 -0.75 4.62 4.32 1gxzA1 PHE 105 HB2 0.05 0.00 0.06 -0.04 3.15 3.22 1gxzA1 PHE 105 HB3 0.13 0.04 0.06 -0.04 3.06 3.25 1gxzA1 PHE 105 HD2 -0.40 -0.00 -0.15 -0.04 7.28 6.69 1gxzA1 PHE 105 HE2 -0.34 0.03 -0.10 -0.04 7.38 6.92 1gxzA1 PHE 105 HZ -0.03 0.09 -0.17 -0.04 7.32 7.16 1gxzA1 HIS 106 H 0.51 0.70 -0.19 -0.55 8.41 8.88 1gxzA1 HIS 106 HA 0.42 0.04 0.32 -0.75 4.63 4.66 1gxzA1 HIS 106 HB2 0.98 0.03 0.04 -0.04 3.26 4.27 1gxzA1 HIS 106 HB3 0.77 0.05 0.01 -0.04 3.20 3.99 1gxzA1 HIS 106 HD2 0.84 0.01 -0.02 -0.04 6.97 7.76 1gxzA1 HIS 106 HE1 -0.01 0.17 -0.12 -0.04 7.75 7.75 1gxzA1 TYR 107 H 0.31 0.24 -0.41 -0.55 8.29 7.88 1gxzA1 TYR 107 HA -0.34 0.02 0.33 -0.75 4.56 3.83 1gxzA1 TYR 107 HB2 -0.33 -0.01 0.07 -0.04 3.06 2.76 1gxzA1 TYR 107 HB3 -0.48 0.10 0.17 -0.04 2.98 2.73 1gxzA1 TYR 107 HD2 -1.74 -0.02 -0.10 -0.04 7.15 5.25 1gxzA1 TYR 107 HE2 -0.30 0.01 -0.11 -0.04 6.85 6.41 1gxzA1 TYR 108 H -0.23 0.66 -0.04 -0.55 8.29 8.13 1gxzA1 TYR 108 HA -0.41 -0.01 0.32 -0.75 4.56 3.71 1gxzA1 TYR 108 HB2 -0.17 0.08 0.05 -0.04 3.06 2.98 1gxzA1 TYR 108 HB3 -0.12 0.04 -0.20 -0.04 2.98 2.66 1gxzA1 TYR 108 HD2 -0.20 -0.01 -0.14 -0.04 7.15 6.76 1gxzA1 TYR 108 HE2 -0.42 0.03 -0.11 -0.04 6.85 6.30 1gxzA1 LEU 109 H -0.33 0.56 -0.28 -0.55 8.37 7.78 1gxzA1 LEU 109 HA -0.36 0.03 0.38 -0.75 4.35 3.65 1gxzA1 LEU 109 HB2 -0.87 0.03 -0.00 -0.04 1.64 0.76 1gxzA1 LEU 109 HB3 -0.62 0.05 0.05 -0.04 1.64 1.07 1gxzA1 LEU 109 HG -1.01 -0.01 -0.22 -0.04 1.64 0.36 1gxzA1 LEU 109 HD13 -0.43 0.01 -0.17 -0.04 0.93 0.31 1gxzA1 LEU 109 HD23 -1.13 -0.01 -0.10 -0.04 0.89 -0.38 1gxzA1 THR 110 H -0.08 0.60 -0.10 -0.55 8.28 8.16 1gxzA1 THR 110 HA 0.31 -0.00 0.40 -0.75 4.39 4.34 1gxzA1 THR 110 HB 0.10 0.04 0.17 -0.04 4.32 4.58 1gxzA1 THR 110 HG23 0.31 -0.01 -0.10 -0.04 1.22 1.38 1gxzA1 ARG 111 H -0.39 0.72 -0.07 -0.55 8.46 8.17 1gxzA1 ARG 111 HA -0.17 0.02 0.35 -0.75 4.34 3.79 1gxzA1 ARG 111 HB2 -0.89 0.03 0.05 -0.04 1.90 1.05 1gxzA1 ARG 111 HB3 -0.40 0.04 0.03 -0.04 1.80 1.43 1gxzA1 ARG 111 HG2 -0.09 -0.03 -0.05 -0.04 1.67 1.45 1gxzA1 ARG 111 HG3 -0.39 0.01 -0.10 -0.04 1.67 1.14 1gxzA1 ARG 111 HD2 -0.10 0.02 0.05 -0.04 3.22 3.14 1gxzA1 ARG 111 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 1gxzA1 ALA 112 H -0.23 0.49 -0.33 -0.55 8.40 7.79 1gxzA1 ALA 112 HA -0.36 -0.05 0.39 -0.75 4.34 3.57 1gxzA1 ALA 112 HB3 -0.21 0.03 0.11 -0.04 1.41 1.30 1gxzA1 LEU 113 H -0.06 0.49 -0.16 -0.55 8.37 8.09 1gxzA1 LEU 113 HA -0.01 0.00 0.39 -0.75 4.35 3.98 1gxzA1 LEU 113 HB2 0.05 0.05 0.11 -0.04 1.64 1.81 1gxzA1 LEU 113 HB3 0.06 0.08 0.10 -0.04 1.64 1.84 1gxzA1 LEU 113 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1gxzA1 LEU 113 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.72 1gxzA1 LEU 113 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1gxzA1 GLN 114 H -0.00 0.45 -0.14 -0.55 8.47 8.23 1gxzA1 GLN 114 HA 0.05 0.05 0.43 -0.75 4.36 4.14 1gxzA1 GLN 114 HB2 -0.02 0.04 0.14 -0.04 2.15 2.26 1gxzA1 GLN 114 HB3 0.02 -0.05 0.02 -0.04 2.02 1.98 1gxzA1 GLN 114 HG2 0.12 -0.04 0.01 -0.04 2.40 2.45 1gxzA1 GLN 114 HG3 0.08 0.29 -0.02 -0.04 2.39 2.71 1gxzA1 GLN 114 HE21 0.02 0.32 0.07 -0.04 6.97 7.33 1gxzA1 GLN 114 HE22 0.01 -0.06 0.01 -0.04 7.69 7.61 1gxzA1 LEU 115 H -0.04 0.59 -0.12 -0.55 8.37 8.26 1gxzA1 LEU 115 HA 0.04 0.02 0.44 -0.75 4.35 4.10 1gxzA1 LEU 115 HB2 0.06 0.08 0.13 -0.04 1.64 1.87 1gxzA1 LEU 115 HB3 0.19 -0.07 -0.07 -0.04 1.64 1.65 1gxzA1 LEU 115 HG -0.14 0.04 0.00 -0.04 1.64 1.50 1gxzA1 LEU 115 HD13 -0.36 -0.05 -0.25 -0.04 0.93 0.23 1gxzA1 LEU 115 HD23 0.04 0.00 -0.02 -0.04 0.89 0.86 1gxzA1 LEU 116 H 0.07 0.44 -0.19 -0.55 8.37 8.14 1gxzA1 LEU 116 HA 0.06 0.03 0.56 -0.75 4.35 4.25 1gxzA1 LEU 116 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 1gxzA1 LEU 116 HB3 0.07 -0.09 0.05 -0.04 1.64 1.63 1gxzA1 LEU 116 HG 0.16 0.01 0.01 -0.04 1.64 1.77 1gxzA1 LEU 116 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.67 1gxzA1 LEU 116 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1gxzA1 SER 117 H 0.05 0.27 -0.40 -0.55 8.46 7.82 1gxzA1 SER 117 HA 0.06 -0.03 0.53 -0.75 4.49 4.30 1gxzA1 SER 117 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 1gxzA1 SER 117 HB3 0.04 0.00 0.17 -0.04 3.93 4.10 1gxzA1 ASN 118 H 0.06 0.10 0.22 -0.55 8.53 8.36 1gxzA1 ASN 118 HA 0.03 0.17 0.75 -0.75 4.76 4.95 1gxzA1 ASN 118 HB2 0.02 -0.14 0.21 -0.04 2.88 2.93 1gxzA1 ASN 118 HB3 0.03 0.10 0.06 -0.04 2.79 2.94 1gxzA1 ASN 118 HD21 0.05 -0.02 0.03 -0.04 7.03 7.04 1gxzA1 ASN 118 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 1gxzA1 GLY 119 H 0.01 0.09 0.14 -0.55 8.43 8.12 1gxzA1 GLY 119 HA2 0.01 0.21 0.52 -0.51 4.01 4.24 1gxzA1 GLY 119 HA3 -0.00 -0.05 0.38 -0.51 4.01 3.83 1gxzA1 ASP 120 H -0.00 -0.04 -0.38 -0.55 8.40 7.43 1gxzA1 ASP 120 HA -0.07 0.01 0.41 -0.75 4.63 4.22 1gxzA1 ASP 120 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.59 1gxzA1 ASP 120 HB3 -0.26 0.07 -0.01 -0.04 2.70 2.46 1gxzA1 CYS 121 H -0.15 0.09 0.24 -0.55 8.50 8.14 1gxzA1 CYS 121 HA -0.01 0.22 1.07 -0.75 4.58 5.11 1gxzA1 CYS 121 HB2 -0.06 -0.09 0.08 -0.04 2.97 2.85 1gxzA1 CYS 121 HB3 -0.02 0.08 0.03 -0.04 2.97 3.02 1gxzA1 HIS 122 H 0.12 0.57 0.32 -0.55 8.41 8.88 1gxzA1 HIS 122 HA -0.04 0.18 0.98 -0.75 4.63 5.00 1gxzA1 HIS 122 HB2 -0.03 -0.07 -0.14 -0.04 3.26 2.98 1gxzA1 HIS 122 HB3 -0.04 0.03 -0.08 -0.04 3.20 3.06 1gxzA1 HIS 122 HD2 -0.08 -0.01 -0.08 -0.04 6.97 6.75 1gxzA1 HIS 122 HE1 0.02 0.15 -0.18 -0.04 7.75 7.69 1gxzA1 SER 123 H 0.02 0.20 0.17 -0.55 8.46 8.30 1gxzA1 SER 123 HA -0.13 0.25 0.94 -0.75 4.49 4.79 1gxzA1 SER 123 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 1gxzA1 SER 123 HB3 -0.01 -0.02 0.24 -0.04 3.93 4.10 1gxzA1 VAL 124 H -0.31 0.73 0.32 -0.55 8.24 8.43 1gxzA1 VAL 124 HA -0.37 0.31 1.01 -0.75 4.13 4.32 1gxzA1 VAL 124 HB -0.11 -0.05 -0.00 -0.04 2.12 1.91 1gxzA1 VAL 124 HG13 -0.06 -0.03 -0.46 -0.04 0.97 0.39 1gxzA1 VAL 124 HG23 -0.14 0.01 -0.23 -0.04 0.95 0.55 1gxzA1 TYR 125 H -0.04 0.46 0.35 -0.55 8.29 8.51 1gxzA1 TYR 125 HA 0.01 0.39 1.06 -0.75 4.56 5.27 1gxzA1 TYR 125 HB2 0.01 -0.08 -0.05 -0.04 3.06 2.90 1gxzA1 TYR 125 HB3 0.01 0.06 0.03 -0.04 2.98 3.04 1gxzA1 TYR 125 HD2 0.01 0.05 -0.25 -0.04 7.15 6.92 1gxzA1 TYR 125 HE2 0.02 0.13 -0.05 -0.04 6.85 6.91 1gxzA1 ARG 126 H 0.18 0.61 0.32 -0.55 8.46 9.01 1gxzA1 ARG 126 HA 0.02 0.09 0.95 -0.75 4.34 4.64 1gxzA1 ARG 126 HB2 -0.12 0.03 -0.00 -0.04 1.90 1.77 1gxzA1 ARG 126 HB3 0.06 -0.09 0.13 -0.04 1.80 1.85 1gxzA1 ARG 126 HG2 0.08 0.02 -0.31 -0.04 1.67 1.42 1gxzA1 ARG 126 HG3 -0.12 0.08 0.09 -0.04 1.67 1.68 1gxzA1 ARG 126 HD2 -0.46 0.17 -0.03 -0.04 3.22 2.85 1gxzA1 ARG 126 HD3 -0.64 -0.10 -0.07 -0.04 3.22 2.36 1gxzA1 GLY 127 H 0.11 0.12 0.21 -0.55 8.43 8.32 1gxzA1 GLY 127 HA2 0.35 0.19 1.07 -0.51 4.01 5.12 1gxzA1 GLY 127 HA3 0.35 0.30 0.34 -0.51 4.01 4.49 1gxzA1 THR 128 H 0.40 0.38 0.40 -0.55 8.28 8.92 1gxzA1 THR 128 HA 0.26 0.25 0.96 -0.75 4.39 5.10 1gxzA1 THR 128 HB 0.34 -0.20 0.22 -0.04 4.32 4.64 1gxzA1 THR 128 HG23 0.34 0.02 -0.19 -0.04 1.22 1.35 1gxzA1 LYS 129 H 0.16 0.13 0.21 -0.55 8.42 8.37 1gxzA1 LYS 129 HA -0.01 0.05 0.61 -0.75 4.32 4.21 1gxzA1 LYS 129 HB2 0.06 -0.02 0.01 -0.04 1.87 1.88 1gxzA1 LYS 129 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1gxzA1 LYS 129 HG2 0.11 0.14 -0.19 -0.04 1.46 1.49 1gxzA1 LYS 129 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 1gxzA1 LYS 129 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.43 1gxzA1 LYS 129 HD3 0.01 -0.05 -0.47 -0.04 1.68 1.13 1gxzA1 LYS 129 HE2 0.06 0.03 -0.51 -0.04 2.99 2.53 1gxzA1 LYS 129 HE3 0.01 -0.08 -0.12 -0.04 2.99 2.76 1gxzA1 THR 130 H 0.17 0.03 0.00 -0.55 8.28 7.93 1gxzA1 THR 130 HA -0.01 0.21 0.85 -0.75 4.39 4.69 1gxzA1 THR 130 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 1gxzA1 THR 130 HG23 -0.23 0.05 -0.11 -0.04 1.22 0.89 1gxzA1 ARG 131 H -0.07 0.18 0.15 -0.55 8.46 8.17 1gxzA1 ARG 131 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1gxzA1 ARG 131 HB2 -0.05 0.43 0.21 -0.04 1.90 2.45 1gxzA1 ARG 131 HB3 -0.16 -0.13 0.18 -0.04 1.80 1.65 1gxzA1 ARG 131 HG2 -0.14 -0.06 -0.04 -0.04 1.67 1.40 1gxzA1 ARG 131 HG3 -0.60 -0.08 -0.37 -0.04 1.67 0.58 1gxzA1 ARG 131 HD2 0.13 0.03 0.02 -0.04 3.22 3.35 1gxzA1 ARG 131 HD3 0.01 -0.09 0.01 -0.04 3.22 3.10 1gxzA1 PHE 132 H 0.16 0.19 0.10 -0.55 8.34 8.23 1gxzA1 PHE 132 HA -0.01 0.31 0.96 -0.75 4.62 5.12 1gxzA1 PHE 132 HB2 0.11 -0.04 -0.02 -0.04 3.15 3.16 1gxzA1 PHE 132 HB3 0.23 -0.04 -0.22 -0.04 3.06 2.99 1gxzA1 PHE 132 HD2 0.21 0.07 -0.29 -0.04 7.28 7.23 1gxzA1 PHE 132 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.43 1gxzA1 PHE 132 HZ 0.15 -0.03 -0.06 -0.04 7.32 7.34 1gxzA1 HIS 133 H 0.16 0.67 0.26 -0.55 8.41 8.96 1gxzA1 HIS 133 HA 0.14 0.17 0.94 -0.75 4.63 5.13 1gxzA1 HIS 133 HB2 0.06 -0.02 -0.03 -0.04 3.26 3.23 1gxzA1 HIS 133 HB3 0.06 0.07 -0.10 -0.04 3.20 3.19 1gxzA1 HIS 133 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 1gxzA1 HIS 133 HE1 0.00 0.05 -0.05 -0.04 7.75 7.70 1gxzA1 TYR 134 H 0.34 0.16 0.08 -0.55 8.29 8.32 1gxzA1 TYR 134 HA 0.13 0.10 0.56 -0.75 4.56 4.60 1gxzA1 TYR 134 HB2 0.11 0.02 0.03 -0.04 3.06 3.17 1gxzA1 TYR 134 HB3 0.08 0.01 0.10 -0.04 2.98 3.13 1gxzA1 TYR 134 HD2 0.06 0.07 0.00 -0.04 7.15 7.25 1gxzA1 TYR 134 HE2 0.04 0.17 -0.18 -0.04 6.85 6.83 1gxzA1 THR 135 H 0.06 0.51 0.33 -0.55 8.28 8.63 1gxzA1 THR 135 HA -0.06 0.06 0.34 -0.75 4.39 3.97 1gxzA1 THR 135 HB -0.16 0.02 0.14 -0.04 4.32 4.28 1gxzA1 THR 135 HG23 -0.06 -0.01 0.04 -0.04 1.22 1.14 1gxzA1 GLY 136 H -1.74 0.04 -0.39 -0.55 8.43 5.79 1gxzA1 GLY 136 HA2 -0.43 0.00 0.25 -0.51 4.01 3.32 1gxzA1 GLY 136 HA3 -0.26 0.22 0.88 -0.51 4.01 4.34 1gxzA1 ALA 137 H -0.43 0.18 -0.06 -0.55 8.40 7.54 1gxzA1 ALA 137 HA 0.05 0.12 0.68 -0.75 4.34 4.44 1gxzA1 ALA 137 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1gxzA1 GLY 138 H 0.12 0.08 0.10 -0.55 8.43 8.18 1gxzA1 GLY 138 HA2 0.07 -0.04 0.37 -0.51 4.01 3.91 1gxzA1 GLY 138 HA3 0.08 0.13 0.51 -0.51 4.01 4.21 1gxzA1 SER 139 H 0.05 0.02 0.12 -0.55 8.46 8.10 1gxzA1 SER 139 HA 0.05 0.18 0.50 -0.75 4.49 4.47 1gxzA1 SER 139 HB2 -0.00 0.05 -0.20 -0.04 3.95 3.75 1gxzA1 SER 139 HB3 0.02 -0.06 0.05 -0.04 3.93 3.89 1gxzA1 VAL 140 H 0.03 0.44 0.25 -0.55 8.24 8.41 1gxzA1 VAL 140 HA 0.04 0.20 0.71 -0.75 4.13 4.33 1gxzA1 VAL 140 HB -0.02 0.06 -0.01 -0.04 2.12 2.11 1gxzA1 VAL 140 HG13 0.17 -0.01 -0.36 -0.04 0.97 0.73 1gxzA1 VAL 140 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.70 1gxzA1 ARG 141 H -0.05 0.76 0.34 -0.55 8.46 8.95 1gxzA1 ARG 141 HA -0.10 0.21 0.76 -0.75 4.34 4.45 1gxzA1 ARG 141 HB2 -0.05 -0.06 -0.35 -0.04 1.90 1.40 1gxzA1 ARG 141 HB3 -0.02 -0.03 -0.20 -0.04 1.80 1.52 1gxzA1 ARG 141 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.56 1gxzA1 ARG 141 HG3 -0.07 0.15 -0.14 -0.04 1.67 1.57 1gxzA1 ARG 141 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1gxzA1 ARG 141 HD3 -0.03 -0.07 -0.15 -0.04 3.22 2.92 1gxzA1 PHE 142 H 0.07 0.24 0.12 -0.55 8.34 8.22 1gxzA1 PHE 142 HA -0.06 0.09 0.67 -0.75 4.62 4.57 1gxzA1 PHE 142 HB2 -0.09 0.06 0.03 -0.04 3.15 3.12 1gxzA1 PHE 142 HB3 -0.10 0.02 -0.05 -0.04 3.06 2.89 1gxzA1 PHE 142 HD2 -0.17 0.02 -0.05 -0.04 7.28 7.05 1gxzA1 PHE 142 HE2 -0.88 -0.02 -0.13 -0.04 7.38 6.31 1gxzA1 PHE 142 HZ -1.06 -0.02 -0.13 -0.04 7.32 6.07 1gxzA1 GLY 143 H 0.05 0.39 0.06 -0.55 8.43 8.39 1gxzA1 GLY 143 HA2 0.02 0.08 0.28 -0.51 4.01 3.89 1gxzA1 GLY 143 HA3 0.07 0.07 0.55 -0.51 4.01 4.19 1gxzA1 GLN 144 H 0.08 0.41 -0.26 -0.55 8.47 8.16 1gxzA1 GLN 144 HA 0.05 0.06 0.57 -0.75 4.36 4.29 1gxzA1 GLN 144 HB2 0.06 -0.05 0.16 -0.04 2.15 2.28 1gxzA1 GLN 144 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1gxzA1 GLN 144 HG2 0.09 0.10 0.02 -0.04 2.40 2.57 1gxzA1 GLN 144 HG3 0.03 0.14 -0.25 -0.04 2.39 2.27 1gxzA1 GLN 144 HE21 0.08 -0.05 -0.00 -0.04 6.97 6.95 1gxzA1 GLN 144 HE22 0.03 0.08 0.00 -0.04 7.69 7.76 1gxzA1 PHE 145 H 0.30 0.04 0.13 -0.55 8.34 8.25 1gxzA1 PHE 145 HA -0.12 0.05 0.43 -0.75 4.62 4.23 1gxzA1 PHE 145 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 1gxzA1 PHE 145 HB3 -0.39 0.02 -0.11 -0.04 3.06 2.55 1gxzA1 PHE 145 HD2 -0.08 0.01 -0.07 -0.04 7.28 7.10 1gxzA1 PHE 145 HE2 -0.20 0.04 -0.10 -0.04 7.38 7.07 1gxzA1 PHE 145 HZ -0.18 -0.00 -0.10 -0.04 7.32 7.00 1gxzA1 THR 146 H -0.09 0.68 0.23 -0.55 8.28 8.55 1gxzA1 THR 146 HA -0.09 0.14 0.99 -0.75 4.39 4.67 1gxzA1 THR 146 HB -0.42 -0.06 0.02 -0.04 4.32 3.82 1gxzA1 THR 146 HG23 -1.08 0.02 -0.17 -0.04 1.22 -0.06 1gxzA1 SER 147 H -0.02 0.16 0.11 -0.55 8.46 8.16 1gxzA1 SER 147 HA -0.01 0.06 0.62 -0.75 4.49 4.41 1gxzA1 SER 147 HB2 -0.09 0.02 0.10 -0.04 3.95 3.94 1gxzA1 SER 147 HB3 -0.06 0.03 0.02 -0.04 3.93 3.88 1gxzA1 SER 148 H -0.07 0.37 0.37 -0.55 8.46 8.59 1gxzA1 SER 148 HA -0.11 0.18 0.69 -0.75 4.49 4.50 1gxzA1 SER 148 HB2 -0.09 -0.05 -0.06 -0.04 3.95 3.70 1gxzA1 SER 148 HB3 -0.15 0.04 -0.28 -0.04 3.93 3.50 1gxzA1 SER 149 H 0.03 0.53 0.42 -0.55 8.46 8.89 1gxzA1 SER 149 HA 0.06 0.24 1.02 -0.75 4.49 5.06 1gxzA1 SER 149 HB2 0.05 0.08 -0.06 -0.04 3.95 3.97 1gxzA1 SER 149 HB3 0.11 0.01 0.10 -0.04 3.93 4.11 1gxzA1 LEU 150 H 0.14 0.58 0.35 -0.55 8.37 8.90 1gxzA1 LEU 150 HA 0.11 0.20 0.68 -0.75 4.35 4.58 1gxzA1 LEU 150 HB2 0.14 -0.02 0.18 -0.04 1.64 1.90 1gxzA1 LEU 150 HB3 0.09 -0.02 0.12 -0.04 1.64 1.79 1gxzA1 LEU 150 HG 0.15 0.06 0.02 -0.04 1.64 1.82 1gxzA1 LEU 150 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 1gxzA1 LEU 150 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1gxzA1 SER 151 H 0.15 0.12 -0.07 -0.55 8.46 8.12 1gxzA1 SER 151 HA 0.08 0.17 0.77 -0.75 4.49 4.76 1gxzA1 SER 151 HB2 0.08 0.12 0.05 -0.04 3.95 4.16 1gxzA1 SER 151 HB3 0.09 0.09 0.14 -0.04 3.93 4.22 1gxzA1 LYS 152 H -0.18 0.26 0.17 -0.55 8.42 8.12 1gxzA1 LYS 152 HA -0.38 0.11 0.34 -0.75 4.32 3.63 1gxzA1 LYS 152 HB2 -1.05 0.09 0.08 -0.04 1.87 0.95 1gxzA1 LYS 152 HB3 -0.33 -0.02 0.05 -0.04 1.79 1.45 1gxzA1 LYS 152 HG2 -0.29 -0.01 -0.12 -0.04 1.46 1.01 1gxzA1 LYS 152 HG3 -0.56 0.02 -0.01 -0.04 1.46 0.87 1gxzA1 LYS 152 HD2 -0.54 0.03 -0.03 -0.04 1.69 1.11 1gxzA1 LYS 152 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.33 1gxzA1 LYS 152 HE2 -0.14 -0.00 -0.07 -0.04 2.99 2.73 1gxzA1 LYS 152 HE3 -0.13 0.02 -0.07 -0.04 2.99 2.77 1gxzA1 LYS 153 H -0.07 0.06 -0.19 -0.55 8.42 7.66 1gxzA1 LYS 153 HA -0.05 0.13 0.34 -0.75 4.32 3.98 1gxzA1 LYS 153 HB2 -0.03 0.03 0.04 -0.04 1.87 1.87 1gxzA1 LYS 153 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1gxzA1 LYS 153 HG2 0.02 0.01 -0.26 -0.04 1.46 1.19 1gxzA1 LYS 153 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 1gxzA1 LYS 153 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1gxzA1 LYS 153 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1gxzA1 LYS 153 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1gxzA1 LYS 153 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1gxzA1 VAL 154 H 0.05 0.05 -0.29 -0.55 8.24 7.50 1gxzA1 VAL 154 HA 0.12 0.03 0.39 -0.75 4.13 3.92 1gxzA1 VAL 154 HB 0.12 0.10 0.14 -0.04 2.12 2.43 1gxzA1 VAL 154 HG13 0.23 0.03 -0.11 -0.04 0.97 1.09 1gxzA1 VAL 154 HG23 0.10 -0.01 0.03 -0.04 0.95 1.03 1gxzA1 ALA 155 H 0.09 0.44 -0.16 -0.55 8.40 8.22 1gxzA1 ALA 155 HA 0.17 0.03 0.33 -0.75 4.34 4.12 1gxzA1 ALA 155 HB3 0.11 0.02 -0.15 -0.04 1.41 1.36 1gxzA1 GLN 156 H -0.00 0.32 -0.49 -0.55 8.47 7.75 1gxzA1 GLN 156 HA -0.25 0.09 0.59 -0.75 4.36 4.03 1gxzA1 GLN 156 HB2 -0.11 0.04 0.05 -0.04 2.15 2.10 1gxzA1 GLN 156 HB3 -0.19 -0.08 0.02 -0.04 2.02 1.74 1gxzA1 GLN 156 HG2 -0.56 -0.02 -0.05 -0.04 2.40 1.72 1gxzA1 GLN 156 HG3 -0.25 -0.01 -0.10 -0.04 2.39 2.00 1gxzA1 GLN 156 HE21 -0.14 -0.05 -0.08 -0.04 6.97 6.66 1gxzA1 GLN 156 HE22 -0.21 0.01 -0.07 -0.04 7.69 7.38 1gxzA1 SER 157 H 0.13 0.33 -0.41 -0.55 8.46 7.96 1gxzA1 SER 157 HA 0.07 0.01 0.40 -0.75 4.49 4.21 1gxzA1 SER 157 HB2 0.03 -0.14 0.15 -0.04 3.95 3.94 1gxzA1 SER 157 HB3 0.08 0.10 0.19 -0.04 3.93 4.25 1gxzA1 GLN 158 H 0.04 0.10 0.18 -0.55 8.47 8.24 1gxzA1 GLN 158 HA 0.09 0.26 0.42 -0.75 4.36 4.37 1gxzA1 GLN 158 HB2 0.03 -0.02 0.16 -0.04 2.15 2.28 1gxzA1 GLN 158 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1gxzA1 GLN 158 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1gxzA1 GLN 158 HG3 0.00 0.02 -0.00 -0.04 2.39 2.38 1gxzA1 GLN 158 HE21 0.03 -0.06 0.09 -0.04 6.97 6.99 1gxzA1 GLN 158 HE22 0.01 -0.02 0.06 -0.04 7.69 7.70 1gxzA1 GLU 159 H -0.08 -0.04 -0.37 -0.55 8.60 7.57 1gxzA1 GLU 159 HA -0.19 0.06 0.39 -0.75 4.29 3.80 1gxzA1 GLU 159 HB2 -0.27 -0.05 0.05 -0.04 2.09 1.78 1gxzA1 GLU 159 HB3 -0.50 -0.00 -0.00 -0.04 1.99 1.45 1gxzA1 GLU 159 HG2 -2.11 0.06 -0.27 -0.04 2.34 -0.02 1gxzA1 GLU 159 HG3 -0.52 0.00 0.02 -0.04 2.34 1.80 1gxzA1 PHE 160 H 0.06 0.29 -0.29 -0.55 8.34 7.84 1gxzA1 PHE 160 HA 0.10 0.17 0.96 -0.75 4.62 5.10 1gxzA1 PHE 160 HB2 0.14 0.13 -0.01 -0.04 3.15 3.36 1gxzA1 PHE 160 HB3 0.13 0.15 0.01 -0.04 3.06 3.32 1gxzA1 PHE 160 HD2 0.08 0.13 -0.05 -0.04 7.28 7.39 1gxzA1 PHE 160 HE2 0.05 -0.04 -0.07 -0.04 7.38 7.28 1gxzA1 PHE 160 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.23 1gxzA1 PHE 161 H 0.30 0.50 -0.03 -0.55 8.34 8.56 1gxzA1 PHE 161 HA 0.14 0.24 0.74 -0.75 4.62 4.99 1gxzA1 PHE 161 HB2 0.15 0.07 -0.02 -0.04 3.15 3.31 1gxzA1 PHE 161 HB3 0.11 0.13 -0.12 -0.04 3.06 3.15 1gxzA1 PHE 161 HD2 0.09 0.01 -0.19 -0.04 7.28 7.15 1gxzA1 PHE 161 HE2 0.05 -0.05 -0.27 -0.04 7.38 7.08 1gxzA1 PHE 161 HZ 0.05 -0.05 -0.15 -0.04 7.32 7.13 1gxzA1 SER 162 H -1.16 0.46 0.23 -0.55 8.46 7.43 1gxzA1 SER 162 HA -0.12 0.10 0.47 -0.75 4.49 4.19 1gxzA1 SER 162 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 1gxzA1 SER 162 HB3 -0.07 0.19 -0.19 -0.04 3.93 3.82 1gxzA1 ASP 163 H -0.03 0.17 0.13 -0.55 8.40 8.13 1gxzA1 ASP 163 HA -0.10 0.12 0.38 -0.75 4.63 4.27 1gxzA1 ASP 163 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 1gxzA1 ASP 163 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 1gxzA1 HIS 164 H 0.12 -0.03 -0.43 -0.55 8.41 7.51 1gxzA1 HIS 164 HA -0.04 0.11 0.60 -0.75 4.63 4.55 1gxzA1 HIS 164 HB2 -0.07 0.03 0.03 -0.04 3.26 3.21 1gxzA1 HIS 164 HB3 -0.05 0.02 0.10 -0.04 3.20 3.23 1gxzA1 HIS 164 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 1gxzA1 HIS 164 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1gxzA1 GLY 165 H -0.23 0.31 -0.33 -0.55 8.43 7.64 1gxzA1 GLY 165 HA2 0.01 0.00 -0.07 -0.51 4.01 3.45 1gxzA1 GLY 165 HA3 -0.06 0.21 -0.00 -0.51 4.01 3.64 1gxzA1 THR 166 H 0.15 0.20 0.12 -0.55 8.28 8.20 1gxzA1 THR 166 HA 0.13 0.32 0.99 -0.75 4.39 5.07 1gxzA1 THR 166 HB 0.07 -0.01 0.03 -0.04 4.32 4.37 1gxzA1 THR 166 HG23 -0.53 -0.02 -0.33 -0.04 1.22 0.29 1gxzA1 LEU 167 H 0.13 0.83 0.40 -0.55 8.37 9.18 1gxzA1 LEU 167 HA 0.21 0.19 1.01 -0.75 4.35 5.01 1gxzA1 LEU 167 HB2 -0.15 -0.01 0.03 -0.04 1.64 1.47 1gxzA1 LEU 167 HB3 0.03 -0.03 0.21 -0.04 1.64 1.81 1gxzA1 LEU 167 HG 0.09 0.04 -0.41 -0.04 1.64 1.32 1gxzA1 LEU 167 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 1gxzA1 LEU 167 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1gxzA1 PHE 168 H 0.30 0.98 0.35 -0.55 8.34 9.42 1gxzA1 PHE 168 HA 0.04 0.23 0.93 -0.75 4.62 5.07 1gxzA1 PHE 168 HB2 0.01 -0.03 0.19 -0.04 3.15 3.28 1gxzA1 PHE 168 HB3 -0.02 -0.01 -0.07 -0.04 3.06 2.92 1gxzA1 PHE 168 HD2 -0.01 0.10 -0.09 -0.04 7.28 7.23 1gxzA1 PHE 168 HE2 -0.17 -0.01 -0.14 -0.04 7.38 7.02 1gxzA1 PHE 168 HZ -0.51 -0.02 -0.14 -0.04 7.32 6.61 1gxzA1 ILE 169 H 0.08 0.66 0.37 -0.55 8.25 8.81 1gxzA1 ILE 169 HA 0.06 0.14 0.90 -0.75 4.18 4.52 1gxzA1 ILE 169 HB 0.12 -0.05 0.19 -0.04 1.89 2.11 1gxzA1 ILE 169 HG12 0.31 0.01 -0.07 -0.04 1.49 1.70 1gxzA1 ILE 169 HG13 0.16 0.03 -0.22 -0.04 1.21 1.14 1gxzA1 ILE 169 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.88 1gxzA1 ILE 169 HD13 0.20 -0.01 -0.06 -0.04 0.88 0.96 1gxzA1 ILE 170 H -0.30 0.84 0.34 -0.55 8.25 8.58 1gxzA1 ILE 170 HA -0.36 0.34 1.27 -0.75 4.18 4.67 1gxzA1 ILE 170 HB -0.18 -0.05 -0.13 -0.04 1.89 1.49 1gxzA1 ILE 170 HG12 -0.21 0.04 -0.27 -0.04 1.49 1.01 1gxzA1 ILE 170 HG13 -0.05 -0.11 -0.67 -0.04 1.21 0.34 1gxzA1 ILE 170 HG23 -0.26 -0.02 -0.34 -0.04 0.93 0.27 1gxzA1 ILE 170 HD13 -0.07 -0.00 -0.22 -0.04 0.88 0.55 1gxzA1 LYS 171 H -0.22 0.50 0.26 -0.55 8.42 8.40 1gxzA1 LYS 171 HA -0.09 0.27 1.09 -0.75 4.32 4.83 1gxzA1 LYS 171 HB2 -0.12 -0.01 0.10 -0.04 1.87 1.80 1gxzA1 LYS 171 HB3 -0.06 -0.10 0.29 -0.04 1.79 1.88 1gxzA1 LYS 171 HG2 -0.00 0.03 -0.22 -0.04 1.46 1.22 1gxzA1 LYS 171 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 1gxzA1 LYS 171 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1gxzA1 LYS 171 HD3 0.01 -0.11 0.04 -0.04 1.68 1.57 1gxzA1 LYS 171 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 1gxzA1 LYS 171 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1gxzA1 THR 172 H 0.01 0.59 0.25 -0.55 8.28 8.59 1gxzA1 THR 172 HA 0.15 0.20 0.93 -0.75 4.39 4.91 1gxzA1 THR 172 HB 0.10 0.08 -0.10 -0.04 4.32 4.35 1gxzA1 THR 172 HG23 0.05 0.03 -0.09 -0.04 1.22 1.17 1gxzA1 CYS 173 H 0.03 0.08 0.15 -0.55 8.50 8.21 1gxzA1 CYS 173 HA 0.04 0.25 0.95 -0.75 4.58 5.07 1gxzA1 CYS 173 HB2 -0.00 -0.02 -0.06 -0.04 2.97 2.84 1gxzA1 CYS 173 HB3 0.00 0.13 0.05 -0.04 2.97 3.11 1gxzA1 LEU 174 H 0.01 -0.16 0.14 -0.55 8.37 7.81 1gxzA1 LEU 174 HA 0.02 0.31 0.82 -0.75 4.35 4.74 1gxzA1 LEU 174 HB2 -0.08 -0.07 0.03 -0.04 1.64 1.47 1gxzA1 LEU 174 HB3 -0.05 0.02 0.07 -0.04 1.64 1.64 1gxzA1 LEU 174 HG -0.02 -0.08 -0.26 -0.04 1.64 1.24 1gxzA1 LEU 174 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1gxzA1 LEU 174 HD23 0.04 0.06 -0.03 -0.04 0.89 0.92 1gxzA1 GLY 175 H 0.04 -0.21 -0.08 -0.55 8.43 7.64 1gxzA1 GLY 175 HA2 -0.04 0.23 0.43 -0.51 4.01 4.12 1gxzA1 GLY 175 HA3 -0.02 -0.08 0.09 -0.51 4.01 3.49 1gxzA1 VAL 176 H -0.05 0.51 0.20 -0.55 8.24 8.35 1gxzA1 VAL 176 HA 0.02 0.20 0.86 -0.75 4.13 4.46 1gxzA1 VAL 176 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 1gxzA1 VAL 176 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 1gxzA1 VAL 176 HG23 0.03 0.08 -0.19 -0.04 0.95 0.83 1gxzA1 TYR 177 H 0.10 0.22 0.07 -0.55 8.29 8.12 1gxzA1 TYR 177 HA -0.08 0.14 0.63 -0.75 4.56 4.49 1gxzA1 TYR 177 HB2 -0.10 0.03 0.07 -0.04 3.06 3.02 1gxzA1 TYR 177 HB3 0.03 0.04 0.19 -0.04 2.98 3.19 1gxzA1 TYR 177 HD2 0.00 0.06 -0.08 -0.04 7.15 7.10 1gxzA1 TYR 177 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1gxzA1 ILE 178 H -0.09 0.61 0.31 -0.55 8.25 8.53 1gxzA1 ILE 178 HA 0.19 0.28 0.98 -0.75 4.18 4.88 1gxzA1 ILE 178 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 1gxzA1 ILE 178 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.36 1gxzA1 ILE 178 HG13 0.02 -0.05 -0.23 -0.04 1.21 0.91 1gxzA1 ILE 178 HG23 -0.06 0.07 -0.22 -0.04 0.93 0.68 1gxzA1 ILE 178 HD13 0.05 0.00 -0.11 -0.04 0.88 0.79 1gxzA1 LYS 179 H -0.78 0.20 -0.11 -0.55 8.42 7.17 1gxzA1 LYS 179 HA -0.15 -0.01 0.40 -0.75 4.32 3.80 1gxzA1 LYS 179 HB2 -0.54 -0.05 0.13 -0.04 1.87 1.36 1gxzA1 LYS 179 HB3 -0.77 0.02 0.07 -0.04 1.79 1.06 1gxzA1 LYS 179 HG2 -0.10 0.04 -0.33 -0.04 1.46 1.03 1gxzA1 LYS 179 HG3 -0.06 0.14 0.22 -0.04 1.46 1.72 1gxzA1 LYS 179 HD2 0.12 -0.04 0.05 -0.04 1.69 1.78 1gxzA1 LYS 179 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.69 1gxzA1 LYS 179 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1gxzA1 LYS 179 HE3 0.04 0.10 -0.09 -0.04 2.99 2.99 1gxzA1 GLU 180 H -0.19 0.11 -0.29 -0.55 8.60 7.68 1gxzA1 GLU 180 HA -0.13 0.12 0.40 -0.75 4.29 3.93 1gxzA1 GLU 180 HB2 -0.33 0.02 -0.05 -0.04 2.09 1.69 1gxzA1 GLU 180 HB3 -0.28 0.06 0.08 -0.04 1.99 1.82 1gxzA1 GLU 180 HG2 -0.09 -0.10 -0.02 -0.04 2.34 2.09 1gxzA1 GLU 180 HG3 -0.10 0.04 -0.01 -0.04 2.34 2.23 1gxzA1 PHE 181 H 0.11 0.38 -0.54 -0.55 8.34 7.74 1gxzA1 PHE 181 HA 0.07 0.18 0.83 -0.75 4.62 4.95 1gxzA1 PHE 181 HB2 0.00 0.08 -0.02 -0.04 3.15 3.17 1gxzA1 PHE 181 HB3 0.01 -0.08 -0.13 -0.04 3.06 2.82 1gxzA1 PHE 181 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.29 1gxzA1 PHE 181 HE2 0.18 0.00 -0.07 -0.04 7.38 7.45 1gxzA1 PHE 181 HZ 0.09 0.03 -0.09 -0.04 7.32 7.31 1gxzA1 SER 182 H 0.08 0.17 -0.01 -0.55 8.46 8.16 1gxzA1 SER 182 HA 0.04 0.06 0.31 -0.75 4.49 4.15 1gxzA1 SER 182 HB2 0.07 0.03 0.03 -0.04 3.95 4.04 1gxzA1 SER 182 HB3 0.04 0.11 -0.14 -0.04 3.93 3.90 1gxzA1 PHE 183 H 0.21 0.18 0.15 -0.55 8.34 8.32 1gxzA1 PHE 183 HA 0.04 0.15 0.53 -0.75 4.62 4.59 1gxzA1 PHE 183 HB2 0.04 0.08 0.07 -0.04 3.15 3.30 1gxzA1 PHE 183 HB3 0.03 -0.03 0.05 -0.04 3.06 3.08 1gxzA1 PHE 183 HD2 0.03 0.03 -0.13 -0.04 7.28 7.17 1gxzA1 PHE 183 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1gxzA1 PHE 183 HZ 0.00 -0.04 -0.21 -0.04 7.32 7.04 1gxzA1 ARG 184 H 0.15 -0.01 -0.27 -0.55 8.46 7.77 1gxzA1 ARG 184 HA 0.10 0.24 0.84 -0.75 4.34 4.77 1gxzA1 ARG 184 HB2 0.13 -0.01 0.17 -0.04 1.90 2.15 1gxzA1 ARG 184 HB3 0.10 -0.08 0.09 -0.04 1.80 1.88 1gxzA1 ARG 184 HG2 0.14 0.01 -0.45 -0.04 1.67 1.34 1gxzA1 ARG 184 HG3 0.13 0.06 -0.03 -0.04 1.67 1.79 1gxzA1 ARG 184 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 1gxzA1 ARG 184 HD3 0.05 0.03 -0.04 -0.04 3.22 3.23 1gxzA1 PRO 185 HA 0.00 0.13 0.45 -0.51 4.44 4.52 1gxzA1 PRO 185 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 1gxzA1 PRO 185 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1gxzA1 PRO 185 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1gxzA1 PRO 185 HG3 -0.00 0.25 -0.04 -0.04 2.03 2.19 1gxzA1 PRO 185 HD2 0.05 0.04 0.09 -0.04 3.68 3.82 1gxzA1 PRO 185 HD3 0.07 0.31 -0.53 -0.04 3.65 3.46 1gxzA1 ASP 186 H 0.05 0.14 -0.32 -0.55 8.40 7.73 1gxzA1 ASP 186 HA 0.05 0.09 0.36 -0.75 4.63 4.38 1gxzA1 ASP 186 HB2 0.05 0.01 0.05 -0.04 2.71 2.77 1gxzA1 ASP 186 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 1gxzA1 GLN 187 H 0.08 0.45 -0.38 -0.55 8.47 8.07 1gxzA1 GLN 187 HA 0.12 0.08 0.47 -0.75 4.36 4.28 1gxzA1 GLN 187 HB2 0.11 0.06 0.06 -0.04 2.15 2.34 1gxzA1 GLN 187 HB3 0.15 -0.00 0.08 -0.04 2.02 2.20 1gxzA1 GLN 187 HG2 0.20 -0.01 -0.04 -0.04 2.40 2.51 1gxzA1 GLN 187 HG3 0.13 -0.05 0.02 -0.04 2.39 2.45 1gxzA1 GLN 187 HE21 0.39 0.04 -0.02 -0.04 6.97 7.34 1gxzA1 GLN 187 HE22 0.23 -0.03 -0.03 -0.04 7.69 7.82 1gxzA1 GLU 188 H 0.07 0.45 -0.35 -0.55 8.60 8.22 1gxzA1 GLU 188 HA 0.12 0.05 0.35 -0.75 4.29 4.05 1gxzA1 GLU 188 HB2 0.13 -0.01 -0.04 -0.04 2.09 2.13 1gxzA1 GLU 188 HB3 0.23 -0.10 0.28 -0.04 1.99 2.36 1gxzA1 GLU 188 HG2 0.11 0.19 -0.08 -0.04 2.34 2.52 1gxzA1 GLU 188 HG3 0.12 -0.06 0.00 -0.04 2.34 2.36 1gxzA1 GLU 189 H 0.01 0.05 -0.20 -0.55 8.60 7.91 1gxzA1 GLU 189 HA 0.04 0.33 0.67 -0.75 4.29 4.58 1gxzA1 GLU 189 HB2 0.04 0.01 -0.01 -0.04 2.09 2.10 1gxzA1 GLU 189 HB3 0.02 -0.11 -0.05 -0.04 1.99 1.81 1gxzA1 GLU 189 HG2 0.02 -0.07 -0.46 -0.04 2.34 1.79 1gxzA1 GLU 189 HG3 0.00 0.20 0.10 -0.04 2.34 2.60 1gxzA1 VAL 190 H 0.00 0.62 0.17 -0.55 8.24 8.48 1gxzA1 VAL 190 HA -0.00 0.18 0.78 -0.75 4.13 4.33 1gxzA1 VAL 190 HB -0.05 -0.04 -0.14 -0.04 2.12 1.85 1gxzA1 VAL 190 HG13 -0.16 -0.01 -0.49 -0.04 0.97 0.27 1gxzA1 VAL 190 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 1gxzA1 LEU 191 H -0.03 0.67 0.21 -0.55 8.37 8.67 1gxzA1 LEU 191 HA -0.04 0.15 0.72 -0.75 4.35 4.43 1gxzA1 LEU 191 HB2 -0.03 -0.03 -0.03 -0.04 1.64 1.50 1gxzA1 LEU 191 HB3 -0.05 0.02 0.10 -0.04 1.64 1.67 1gxzA1 LEU 191 HG 0.01 0.00 -0.37 -0.04 1.64 1.24 1gxzA1 LEU 191 HD13 -0.21 0.01 -0.24 -0.04 0.93 0.45 1gxzA1 LEU 191 HD23 -0.28 -0.00 -0.12 -0.04 0.89 0.45 1gxzA1 ILE 192 H -0.09 0.76 0.24 -0.55 8.25 8.61 1gxzA1 ILE 192 HA -0.09 0.13 0.79 -0.75 4.18 4.26 1gxzA1 ILE 192 HB -0.13 0.06 0.10 -0.04 1.89 1.88 1gxzA1 ILE 192 HG12 -0.04 -0.12 -0.22 -0.04 1.49 1.08 1gxzA1 ILE 192 HG13 -0.09 0.11 -0.23 -0.04 1.21 0.97 1gxzA1 ILE 192 HG23 0.04 0.03 -0.15 -0.04 0.93 0.82 1gxzA1 ILE 192 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.59 1gxzA1 PRO 193 HA -0.76 0.03 0.44 -0.51 4.44 3.64 1gxzA1 PRO 193 HB2 -1.85 -0.08 -0.01 -0.04 2.28 0.30 1gxzA1 PRO 193 HB3 -0.62 0.10 0.05 -0.04 2.02 1.51 1gxzA1 PRO 193 HG2 -0.53 -0.09 0.01 -0.04 2.03 1.39 1gxzA1 PRO 193 HG3 -0.38 0.16 -0.01 -0.04 2.03 1.75 1gxzA1 PRO 193 HD2 -0.16 -0.04 -0.00 -0.04 3.68 3.44 1gxzA1 PRO 193 HD3 -0.17 0.34 0.03 -0.04 3.65 3.81 1gxzA1 GLY 194 H -0.71 0.13 -0.04 -0.55 8.43 7.26 1gxzA1 GLY 194 HA2 -0.10 0.09 0.21 -0.51 4.01 3.70 1gxzA1 GLY 194 HA3 -0.17 0.42 -0.15 -0.51 4.01 3.60 1gxzA1 TYR 195 H -0.73 -0.01 -0.43 -0.55 8.29 6.57 1gxzA1 TYR 195 HA -0.11 0.23 0.73 -0.75 4.56 4.66 1gxzA1 TYR 195 HB2 -0.12 0.09 0.13 -0.04 3.06 3.12 1gxzA1 TYR 195 HB3 -0.14 0.06 0.04 -0.04 2.98 2.91 1gxzA1 TYR 195 HD2 -0.15 0.02 -0.16 -0.04 7.15 6.82 1gxzA1 TYR 195 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 1gxzA1 GLU 196 H -0.28 0.27 -0.32 -0.55 8.60 7.72 1gxzA1 GLU 196 HA -0.14 0.11 0.67 -0.75 4.29 4.18 1gxzA1 GLU 196 HB2 -0.21 -0.08 0.04 -0.04 2.09 1.80 1gxzA1 GLU 196 HB3 -0.21 0.05 0.04 -0.04 1.99 1.84 1gxzA1 GLU 196 HG2 -0.77 0.08 -0.26 -0.04 2.34 1.36 1gxzA1 GLU 196 HG3 -0.25 0.09 -0.02 -0.04 2.34 2.11 1gxzA1 VAL 197 H -0.25 0.71 0.39 -0.55 8.24 8.55 1gxzA1 VAL 197 HA -0.31 0.33 0.90 -0.75 4.13 4.30 1gxzA1 VAL 197 HB -0.13 -0.03 -0.00 -0.04 2.12 1.92 1gxzA1 VAL 197 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.59 1gxzA1 VAL 197 HG23 -0.08 0.03 -0.20 -0.04 0.95 0.66 1gxzA1 TYR 198 H -0.13 0.67 0.26 -0.55 8.29 8.53 1gxzA1 TYR 198 HA -0.06 0.17 0.70 -0.75 4.56 4.62 1gxzA1 TYR 198 HB2 -0.14 -0.05 0.12 -0.04 3.06 2.95 1gxzA1 TYR 198 HB3 -0.10 0.04 0.03 -0.04 2.98 2.91 1gxzA1 TYR 198 HD2 -0.19 0.04 -0.22 -0.04 7.15 6.74 1gxzA1 TYR 198 HE2 -0.11 0.01 -0.13 -0.04 6.85 6.57 1gxzA1 GLN 199 H 0.02 0.63 0.18 -0.55 8.47 8.74 1gxzA1 GLN 199 HA 0.02 0.00 0.57 -0.75 4.36 4.19 1gxzA1 GLN 199 HB2 0.02 0.03 0.07 -0.04 2.15 2.22 1gxzA1 GLN 199 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 1gxzA1 GLN 199 HG2 -0.02 -0.08 -0.06 -0.04 2.40 2.20 1gxzA1 GLN 199 HG3 -0.03 0.21 0.04 -0.04 2.39 2.57 1gxzA1 GLN 199 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1gxzA1 GLN 199 HE22 -0.01 0.24 -0.02 -0.04 7.69 7.87 1gxzA1 LYS 200 H 0.06 0.39 -0.24 -0.55 8.42 8.08 1gxzA1 LYS 200 HA 0.03 0.15 0.83 -0.75 4.32 4.58 1gxzA1 LYS 200 HB2 0.06 0.03 -0.19 -0.04 1.87 1.73 1gxzA1 LYS 200 HB3 0.09 -0.09 -0.23 -0.04 1.79 1.52 1gxzA1 LYS 200 HG2 0.14 -0.04 -0.15 -0.04 1.46 1.38 1gxzA1 LYS 200 HG3 0.18 0.00 -0.35 -0.04 1.46 1.25 1gxzA1 LYS 200 HD2 0.05 0.02 -0.07 -0.04 1.69 1.65 1gxzA1 LYS 200 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1gxzA1 LYS 200 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.85 1gxzA1 LYS 200 HE3 0.06 -0.01 -0.22 -0.04 2.99 2.78 1gxzA1 VAL 201 H -0.05 0.24 0.02 -0.55 8.24 7.90 1gxzA1 VAL 201 HA -0.08 0.35 1.05 -0.75 4.13 4.69 1gxzA1 VAL 201 HB -0.78 -0.00 0.03 -0.04 2.12 1.32 1gxzA1 VAL 201 HG13 -0.65 -0.02 -0.20 -0.04 0.97 0.06 1gxzA1 VAL 201 HG23 -0.23 0.00 -0.29 -0.04 0.95 0.40 1gxzA1 ARG 202 H 0.07 0.66 0.24 -0.55 8.46 8.89 1gxzA1 ARG 202 HA 0.02 0.18 1.03 -0.75 4.34 4.81 1gxzA1 ARG 202 HB2 0.02 -0.01 -0.14 -0.04 1.90 1.73 1gxzA1 ARG 202 HB3 0.06 -0.04 0.07 -0.04 1.80 1.84 1gxzA1 ARG 202 HG2 -0.00 0.09 -0.35 -0.04 1.67 1.37 1gxzA1 ARG 202 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1gxzA1 ARG 202 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.06 1gxzA1 ARG 202 HD3 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1gxzA1 THR 203 H 0.07 0.16 0.16 -0.55 8.28 8.12 1gxzA1 THR 203 HA 0.07 0.15 0.78 -0.75 4.39 4.64 1gxzA1 THR 203 HB 0.10 -0.05 0.16 -0.04 4.32 4.49 1gxzA1 THR 203 HG23 0.12 0.03 -0.06 -0.04 1.22 1.26 1gxzA1 GLN 204 H 0.06 0.93 0.29 -0.55 8.47 9.21 1gxzA1 GLN 204 HA 0.02 0.07 0.88 -0.75 4.36 4.58 1gxzA1 GLN 204 HB2 0.05 -0.05 0.04 -0.04 2.15 2.15 1gxzA1 GLN 204 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1gxzA1 GLN 204 HG2 -0.01 0.06 -0.27 -0.04 2.40 2.14 1gxzA1 GLN 204 HG3 0.06 0.08 -0.44 -0.04 2.39 2.05 1gxzA1 GLN 204 HE21 0.12 -0.01 -0.07 -0.04 6.97 6.96 1gxzA1 GLN 204 HE22 0.08 -0.01 -0.09 -0.04 7.69 7.62 1gxzA1 GLY 205 H 0.01 0.11 0.11 -0.55 8.43 8.12 1gxzA1 GLY 205 HA2 -0.11 0.04 0.35 -0.51 4.01 3.77 1gxzA1 GLY 205 HA3 -0.05 0.02 0.50 -0.51 4.01 3.97 1gxzA1 TYR 206 H -0.10 0.08 0.20 -0.55 8.29 7.92 1gxzA1 TYR 206 HA 0.05 0.20 0.72 -0.75 4.56 4.78 1gxzA1 TYR 206 HB2 0.03 -0.01 0.12 -0.04 3.06 3.16 1gxzA1 TYR 206 HB3 0.04 0.08 0.09 -0.04 2.98 3.15 1gxzA1 TYR 206 HD2 0.02 0.06 -0.14 -0.04 7.15 7.05 1gxzA1 TYR 206 HE2 0.01 0.00 -0.02 -0.04 6.85 6.79 1gxzA1 ASN 207 H 0.12 -0.03 0.06 -0.55 8.53 8.13 1gxzA1 ASN 207 HA 0.12 0.37 1.17 -0.75 4.76 5.67 1gxzA1 ASN 207 HB2 0.22 -0.03 0.20 -0.04 2.88 3.23 1gxzA1 ASN 207 HB3 0.12 0.20 -0.00 -0.04 2.79 3.06 1gxzA1 ASN 207 HD21 0.14 -0.09 0.03 -0.04 7.03 7.06 1gxzA1 ASN 207 HD22 0.11 0.23 0.05 -0.04 7.74 8.09 1gxzA1 GLU 208 H 0.08 0.36 -0.09 -0.55 8.60 8.41 1gxzA1 GLU 208 HA 0.02 0.28 1.13 -0.75 4.29 4.97 1gxzA1 GLU 208 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 1gxzA1 GLU 208 HB3 0.06 -0.11 0.06 -0.04 1.99 1.96 1gxzA1 GLU 208 HG2 0.07 0.06 0.04 -0.04 2.34 2.47 1gxzA1 GLU 208 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1gxzA1 ILE 209 H -0.08 0.60 0.29 -0.55 8.25 8.51 1gxzA1 ILE 209 HA 0.04 0.18 0.95 -0.75 4.18 4.59 1gxzA1 ILE 209 HB -0.41 -0.03 0.02 -0.04 1.89 1.43 1gxzA1 ILE 209 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 1gxzA1 ILE 209 HG13 -0.11 -0.03 -0.48 -0.04 1.21 0.55 1gxzA1 ILE 209 HG23 0.05 -0.01 -0.27 -0.04 0.93 0.66 1gxzA1 ILE 209 HD13 0.02 0.04 -0.18 -0.04 0.88 0.72 1gxzA1 PHE 210 H 0.18 0.81 0.30 -0.55 8.34 9.08 1gxzA1 PHE 210 HA 0.01 0.19 0.88 -0.75 4.62 4.93 1gxzA1 PHE 210 HB2 0.00 -0.03 0.05 -0.04 3.15 3.14 1gxzA1 PHE 210 HB3 -0.01 -0.06 0.20 -0.04 3.06 3.15 1gxzA1 PHE 210 HD2 0.01 -0.04 -0.17 -0.04 7.28 7.03 1gxzA1 PHE 210 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 1gxzA1 PHE 210 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 1gxzA1 LEU 211 H -0.37 0.79 0.42 -0.55 8.37 8.66 1gxzA1 LEU 211 HA -0.12 0.30 1.04 -0.75 4.35 4.81 1gxzA1 LEU 211 HB2 -0.49 -0.06 0.12 -0.04 1.64 1.17 1gxzA1 LEU 211 HB3 -0.76 0.01 -0.02 -0.04 1.64 0.82 1gxzA1 LEU 211 HG 0.01 0.00 -0.28 -0.04 1.64 1.33 1gxzA1 LEU 211 HD13 -0.60 -0.01 -0.15 -0.04 0.93 0.13 1gxzA1 LEU 211 HD23 -0.14 0.02 -0.12 -0.04 0.89 0.61 1gxzA1 ASP 212 H 0.01 0.69 0.32 -0.55 8.40 8.87 1gxzA1 ASP 212 HA -0.04 0.16 0.88 -0.75 4.63 4.86 1gxzA1 ASP 212 HB2 -0.04 0.03 -0.38 -0.04 2.71 2.28 1gxzA1 ASP 212 HB3 0.16 -0.00 -0.08 -0.04 2.70 2.73 1gxzA1 SER 213 H 0.05 0.13 0.16 -0.55 8.46 8.25 1gxzA1 SER 213 HA 0.03 0.07 0.36 -0.75 4.49 4.19 1gxzA1 SER 213 HB2 0.05 -0.01 -0.08 -0.04 3.95 3.87 1gxzA1 SER 213 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 1gxzA1 PRO 214 HA -0.19 0.41 0.70 -0.51 4.44 4.85 1gxzA1 PRO 214 HB2 -0.07 -0.14 0.00 -0.04 2.28 2.03 1gxzA1 PRO 214 HB3 0.14 0.15 0.12 -0.04 2.02 2.38 1gxzA1 PRO 214 HG2 0.01 0.01 -0.01 -0.04 2.03 1.99 1gxzA1 PRO 214 HG3 0.05 0.03 -0.23 -0.04 2.03 1.84 1gxzA1 PRO 214 HD2 0.03 -0.01 0.17 -0.04 3.68 3.83 1gxzA1 PRO 214 HD3 0.08 0.12 0.06 -0.04 3.65 3.87 1gxzA1 LYS 215 H -0.22 0.73 0.44 -0.55 8.42 8.81 1gxzA1 LYS 215 HA -0.06 0.09 0.73 -0.75 4.32 4.34 1gxzA1 LYS 215 HB2 -0.04 0.03 0.01 -0.04 1.87 1.82 1gxzA1 LYS 215 HB3 -0.07 0.00 -0.05 -0.04 1.79 1.63 1gxzA1 LYS 215 HG2 -0.06 -0.10 -0.47 -0.04 1.46 0.79 1gxzA1 LYS 215 HG3 -0.04 0.09 0.07 -0.04 1.46 1.54 1gxzA1 LYS 215 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1gxzA1 LYS 215 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1gxzA1 LYS 215 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 1gxzA1 LYS 215 HE3 -0.04 0.27 0.12 -0.04 2.99 3.29 1gxzA1 ARG 216 H -0.03 0.15 0.16 -0.55 8.46 8.18 1gxzA1 ARG 216 HA 0.01 0.12 0.72 -0.75 4.34 4.44 1gxzA1 ARG 216 HB2 0.02 0.03 0.05 -0.04 1.90 1.96 1gxzA1 ARG 216 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1gxzA1 ARG 216 HG2 -0.03 -0.00 -0.31 -0.04 1.67 1.28 1gxzA1 ARG 216 HG3 0.05 0.02 -0.04 -0.04 1.67 1.66 1gxzA1 ARG 216 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1gxzA1 ARG 216 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1gxzA1 LYS 217 H 0.01 0.39 0.15 -0.55 8.42 8.42 1gxzA1 LYS 217 HA -0.05 0.07 0.81 -0.75 4.32 4.40 1gxzA1 LYS 217 HB2 -0.05 -0.03 -0.27 -0.04 1.87 1.48 1gxzA1 LYS 217 HB3 -0.04 0.10 -0.02 -0.04 1.79 1.79 1gxzA1 LYS 217 HG2 -0.05 0.14 -0.10 -0.04 1.46 1.41 1gxzA1 LYS 217 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.36 1gxzA1 LYS 217 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.47 1gxzA1 LYS 217 HD3 -0.04 0.05 -0.09 -0.04 1.68 1.55 1gxzA1 LYS 217 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1gxzA1 LYS 217 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1gxzA1 LYS 218 H -0.06 0.09 0.08 -0.55 8.42 7.98 1gxzA1 LYS 218 HA -0.12 -0.07 0.35 -0.75 4.32 3.73 1gxzA1 LYS 218 HB2 -0.07 -0.03 0.13 -0.04 1.87 1.86 1gxzA1 LYS 218 HB3 -0.07 0.03 0.03 -0.04 1.79 1.74 1gxzA1 LYS 218 HG2 -0.10 0.18 -0.06 -0.04 1.46 1.44 1gxzA1 LYS 218 HG3 -0.09 -0.08 0.04 -0.04 1.46 1.29 1gxzA1 LYS 218 HD2 -0.06 -0.03 -0.00 -0.04 1.69 1.56 1gxzA1 LYS 218 HD3 -0.07 0.03 -0.05 -0.04 1.68 1.55 1gxzA1 LYS 218 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1gxzA1 LYS 218 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.88 1gxzA1 SER 219 H -0.17 -0.04 0.17 -0.55 8.46 7.87 1gxzA1 SER 219 HA -0.10 0.27 0.72 -0.75 4.49 4.63 1gxzA1 SER 219 HB2 -0.22 -0.13 0.12 -0.04 3.95 3.68 1gxzA1 SER 219 HB3 -0.17 -0.23 0.03 -0.04 3.93 3.51 1gxzA1 ASN 220 H -0.12 0.18 0.14 -0.55 8.53 8.19 1gxzA1 ASN 220 HA -0.19 0.12 0.48 -0.75 4.76 4.42 1gxzA1 ASN 220 HB2 -0.24 0.00 0.09 -0.04 2.88 2.70 1gxzA1 ASN 220 HB3 -0.37 0.01 0.05 -0.04 2.79 2.43 1gxzA1 ASN 220 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1gxzA1 ASN 220 HD22 -0.04 0.11 0.04 -0.04 7.74 7.81 1gxzA1 TYR 221 H -0.12 0.04 -0.07 -0.55 8.29 7.59 1gxzA1 TYR 221 HA -0.15 0.29 0.88 -0.75 4.56 4.82 1gxzA1 TYR 221 HB2 -0.56 -0.21 0.07 -0.04 3.06 2.32 1gxzA1 TYR 221 HB3 -0.29 -0.08 -0.00 -0.04 2.98 2.56 1gxzA1 TYR 221 HD2 -0.12 -0.05 0.03 -0.04 7.15 6.97 1gxzA1 TYR 221 HE2 0.14 0.12 -0.12 -0.04 6.85 6.95 1gxzA1 ASN 222 H -0.06 0.36 0.06 -0.55 8.53 8.35 1gxzA1 ASN 222 HA -0.25 -0.11 0.78 -0.75 4.76 4.42 1gxzA1 ASN 222 HB2 -0.14 0.14 -0.20 -0.04 2.88 2.64 1gxzA1 ASN 222 HB3 -0.09 0.11 0.02 -0.04 2.79 2.79 1gxzA1 ASN 222 HD21 -0.05 0.39 0.03 -0.04 7.03 7.36 1gxzA1 ASN 222 HD22 -0.06 0.05 -0.10 -0.04 7.74 7.59 1gxzA1 CYS 223 H -0.26 -0.02 0.11 -0.55 8.50 7.78 1gxzA1 CYS 223 HA 0.07 -0.01 0.26 -0.75 4.58 4.15 1gxzA1 CYS 223 HB2 -0.02 0.27 -0.19 -0.04 2.97 2.99 1gxzA1 CYS 223 HB3 0.03 0.01 0.11 -0.04 2.97 3.07 1gxzA1 LEU 224 H -0.08 -0.03 -0.30 -0.55 8.37 7.42 1gxzA1 LEU 224 HA -0.09 0.20 0.28 -0.75 4.35 3.99 1gxzA1 LEU 224 HB2 -0.04 -0.05 0.01 -0.04 1.64 1.52 1gxzA1 LEU 224 HB3 -0.30 -0.06 0.02 -0.04 1.64 1.26 1gxzA1 LEU 224 HG -0.80 0.03 -0.20 -0.04 1.64 0.63 1gxzA1 LEU 224 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1gxzA1 LEU 224 HD23 -0.28 0.01 -0.04 -0.04 0.89 0.54 1gxzA1 TYR 225 H 0.13 -0.02 -0.28 -0.55 8.29 7.57 1gxzA1 TYR 225 HA 0.06 0.30 0.82 -0.75 4.56 4.98 1gxzA1 TYR 225 HB2 0.13 -0.04 -0.00 -0.04 3.06 3.11 1gxzA1 TYR 225 HB3 0.04 0.03 0.12 -0.04 2.98 3.13 1gxzA1 TYR 225 HD2 0.14 0.02 -0.03 -0.04 7.15 7.23 1gxzA1 TYR 225 HE2 -0.26 0.03 -0.04 -0.04 6.85 6.54 1gxzA1 SER 226 H 0.06 0.45 -0.52 -0.55 8.46 7.90 1gxzA1 SER 226 HA 0.01 0.13 0.32 -0.75 4.49 4.20 1gxzA1 SER 226 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 1gxzA1 SER 226 HB3 0.05 -0.15 -0.05 -0.04 3.93 3.73