============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 16 1.000 -10.922 11.250 3.909 -99.200 -91.000 PHE 31 1.000 -8.909 10.162 10.320 -99.200 -91.000 HIS 41 0.900 -7.848 -6.947 25.087 -99.200 -91.000 HIS 42 0.900 -3.769 -4.588 18.111 -99.200 -91.000 TRP 43 1.040 -9.458 0.265 19.677 -99.200 -91.000 TRP6 43 1.020 -11.674 -0.349 19.007 -99.200 -91.000 HIS 49 0.900 -0.360 -9.879 6.391 -99.200 -91.000 PHE 81 1.000 -1.215 10.836 3.513 -99.200 -91.000 TYR 87 0.840 5.176 -1.440 12.216 -99.200 -91.000 TYR 98 0.840 -1.913 2.167 7.007 -99.200 -91.000 TRP 99 1.040 -2.766 5.245 -1.601 -99.200 -91.000 TRP6 99 1.020 -1.768 3.066 -1.617 -99.200 -91.000 TYR 106 0.840 -23.075 8.653 10.531 -99.200 -91.000 HIS 114 0.900 -14.620 -15.539 11.527 -99.200 -91.000 HIS 116 0.900 -9.925 -5.781 12.534 -99.200 -91.000 TYR 119 0.840 -18.482 -0.291 13.046 -99.200 -91.000 TRP 121 1.040 -17.531 4.933 11.679 -99.200 -91.000 TRP6 121 1.020 -16.312 5.722 9.774 -99.200 -91.000 PHE 133 1.000 -0.413 -0.135 18.282 -99.200 -91.000 HIS 144 0.900 -7.707 16.918 10.241 -99.200 -91.000 PHE 146 1.000 -2.597 15.655 0.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsbA8 GLY 1 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.58 1xsbA8 GLY 1 HA3 -0.01 -0.07 0.15 -0.51 4.01 3.57 1xsbA8 PRO 2 HA -0.01 0.04 0.48 -0.51 4.44 4.45 1xsbA8 PRO 2 HB2 -0.01 -0.13 -0.03 -0.04 2.28 2.08 1xsbA8 PRO 2 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1xsbA8 PRO 2 HG2 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1xsbA8 PRO 2 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1xsbA8 PRO 2 HD2 -0.01 0.14 0.17 -0.04 3.68 3.94 1xsbA8 PRO 2 HD3 -0.01 0.10 0.13 -0.04 3.65 3.82 1xsbA8 LEU 3 H -0.01 0.15 0.19 -0.55 8.37 8.15 1xsbA8 LEU 3 HA -0.01 0.14 0.40 -0.75 4.35 4.13 1xsbA8 LEU 3 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.67 1xsbA8 LEU 3 HB3 -0.01 0.03 0.08 -0.04 1.64 1.71 1xsbA8 LEU 3 HG -0.01 -0.03 0.16 -0.04 1.64 1.72 1xsbA8 LEU 3 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1xsbA8 LEU 3 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1xsbA8 GLY 4 H -0.01 0.03 -0.26 -0.55 8.43 7.64 1xsbA8 GLY 4 HA2 -0.01 0.13 0.49 -0.51 4.01 4.12 1xsbA8 GLY 4 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 1xsbA8 SER 5 H -0.01 0.37 -1.07 -0.55 8.46 7.21 1xsbA8 SER 5 HA -0.02 0.05 0.41 -0.75 4.49 4.18 1xsbA8 SER 5 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 1xsbA8 SER 5 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 1xsbA8 MET 6 H -0.01 0.13 -0.50 -0.55 8.47 7.54 1xsbA8 MET 6 HA -0.02 -0.03 0.48 -0.75 4.52 4.20 1xsbA8 MET 6 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.08 1xsbA8 MET 6 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.04 1xsbA8 MET 6 HG2 -0.01 0.20 0.17 -0.04 2.63 2.94 1xsbA8 MET 6 HG3 -0.01 0.10 0.10 -0.04 2.56 2.71 1xsbA8 MET 6 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 1xsbA8 ALA 7 H -0.02 0.15 0.25 -0.55 8.40 8.24 1xsbA8 ALA 7 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 1xsbA8 ALA 7 HB3 -0.04 0.02 -0.09 -0.04 1.41 1.25 1xsbA8 LEU 8 H -0.05 0.58 0.34 -0.55 8.37 8.69 1xsbA8 LEU 8 HA -0.01 0.20 0.85 -0.75 4.35 4.64 1xsbA8 LEU 8 HB2 0.01 -0.08 0.01 -0.04 1.64 1.54 1xsbA8 LEU 8 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1xsbA8 LEU 8 HG -0.03 0.07 -0.19 -0.04 1.64 1.45 1xsbA8 LEU 8 HD13 -0.05 -0.05 -0.09 -0.04 0.93 0.70 1xsbA8 LEU 8 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1xsbA8 ARG 9 H 0.01 0.17 0.21 -0.55 8.46 8.30 1xsbA8 ARG 9 HA -0.03 0.09 0.79 -0.75 4.34 4.44 1xsbA8 ARG 9 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 1xsbA8 ARG 9 HB3 0.02 0.06 0.15 -0.04 1.80 1.98 1xsbA8 ARG 9 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1xsbA8 ARG 9 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.68 1xsbA8 ARG 9 HD2 0.02 0.09 -0.04 -0.04 3.22 3.26 1xsbA8 ARG 9 HD3 0.03 -0.09 -0.02 -0.04 3.22 3.10 1xsbA8 ALA 10 H -0.05 0.41 0.42 -0.55 8.40 8.63 1xsbA8 ALA 10 HA -0.03 -0.00 0.97 -0.75 4.34 4.53 1xsbA8 ALA 10 HB3 -0.13 -0.01 -0.07 -0.04 1.41 1.15 1xsbA8 CYS 11 H -0.06 0.50 0.22 -0.55 8.50 8.61 1xsbA8 CYS 11 HA -0.10 0.01 0.92 -0.75 4.58 4.66 1xsbA8 CYS 11 HB2 0.06 -0.07 -0.02 -0.04 2.97 2.90 1xsbA8 CYS 11 HB3 0.15 -0.04 0.01 -0.04 2.97 3.06 1xsbA8 GLY 12 H -0.29 0.41 0.20 -0.55 8.43 8.21 1xsbA8 GLY 12 HA2 0.10 0.34 0.86 -0.51 4.01 4.81 1xsbA8 GLY 12 HA3 0.17 -0.02 0.14 -0.51 4.01 3.79 1xsbA8 LEU 13 H 0.24 0.26 -0.08 -0.55 8.37 8.24 1xsbA8 LEU 13 HA 0.36 0.10 1.00 -0.75 4.35 5.05 1xsbA8 LEU 13 HB2 0.15 0.08 -0.02 -0.04 1.64 1.80 1xsbA8 LEU 13 HB3 0.16 -0.01 -0.14 -0.04 1.64 1.60 1xsbA8 LEU 13 HG 0.19 -0.06 -0.27 -0.04 1.64 1.46 1xsbA8 LEU 13 HD13 0.08 -0.02 -0.26 -0.04 0.93 0.69 1xsbA8 LEU 13 HD23 0.29 -0.00 -0.13 -0.04 0.89 1.02 1xsbA8 ILE 14 H 0.33 0.30 0.09 -0.55 8.25 8.42 1xsbA8 ILE 14 HA 0.08 0.11 0.70 -0.75 4.18 4.31 1xsbA8 ILE 14 HB 0.12 0.02 -0.05 -0.04 1.89 1.94 1xsbA8 ILE 14 HG12 -0.34 0.05 -0.11 -0.04 1.49 1.04 1xsbA8 ILE 14 HG13 -0.18 -0.10 -0.19 -0.04 1.21 0.71 1xsbA8 ILE 14 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1xsbA8 ILE 14 HD13 -0.23 0.00 -0.20 -0.04 0.88 0.41 1xsbA8 ILE 15 H 0.15 0.29 0.24 -0.55 8.25 8.38 1xsbA8 ILE 15 HA 0.17 0.09 0.69 -0.75 4.18 4.37 1xsbA8 ILE 15 HB 0.06 -0.05 0.19 -0.04 1.89 2.04 1xsbA8 ILE 15 HG12 0.09 -0.07 -0.23 -0.04 1.49 1.24 1xsbA8 ILE 15 HG13 0.12 0.05 -0.26 -0.04 1.21 1.08 1xsbA8 ILE 15 HG23 0.18 0.01 -0.21 -0.04 0.93 0.87 1xsbA8 ILE 15 HD13 0.05 0.02 -0.05 -0.04 0.88 0.85 1xsbA8 PHE 16 H -0.23 1.53 0.61 -0.55 8.34 9.69 1xsbA8 PHE 16 HA -0.10 0.30 1.11 -0.75 4.62 5.17 1xsbA8 PHE 16 HB2 -0.40 -0.01 -0.11 -0.04 3.15 2.59 1xsbA8 PHE 16 HB3 0.14 -0.04 -0.21 -0.04 3.06 2.91 1xsbA8 PHE 16 HD2 0.04 -0.04 -0.14 -0.04 7.28 7.10 1xsbA8 PHE 16 HE2 0.05 -0.02 -0.32 -0.04 7.38 7.05 1xsbA8 PHE 16 HZ 0.06 0.01 -0.12 -0.04 7.32 7.23 1xsbA8 ARG 17 H 0.23 0.78 0.30 -0.55 8.46 9.21 1xsbA8 ARG 17 HA -0.11 0.04 0.65 -0.75 4.34 4.17 1xsbA8 ARG 17 HB2 -0.30 0.00 0.04 -0.04 1.90 1.60 1xsbA8 ARG 17 HB3 -0.03 -0.11 0.16 -0.04 1.80 1.78 1xsbA8 ARG 17 HG2 -0.17 0.05 -0.38 -0.04 1.67 1.13 1xsbA8 ARG 17 HG3 -0.23 0.09 -0.06 -0.04 1.67 1.43 1xsbA8 ARG 17 HD2 -0.56 0.07 -0.02 -0.04 3.22 2.66 1xsbA8 ARG 17 HD3 -0.33 -0.07 -0.08 -0.04 3.22 2.70 1xsbA8 ARG 18 H -0.06 0.17 0.20 -0.55 8.46 8.22 1xsbA8 ARG 18 HA 0.07 0.09 0.71 -0.75 4.34 4.45 1xsbA8 ARG 18 HB2 0.32 -0.00 -0.00 -0.04 1.90 2.17 1xsbA8 ARG 18 HB3 0.07 -0.02 0.06 -0.04 1.80 1.86 1xsbA8 ARG 18 HG2 0.04 0.24 -0.26 -0.04 1.67 1.64 1xsbA8 ARG 18 HG3 0.07 -0.05 -0.03 -0.04 1.67 1.62 1xsbA8 ARG 18 HD2 0.05 0.03 -0.06 -0.04 3.22 3.19 1xsbA8 ARG 18 HD3 0.17 -0.05 -0.05 -0.04 3.22 3.24 1xsbA8 CYS 19 H -0.01 0.18 0.09 -0.55 8.50 8.22 1xsbA8 CYS 19 HA -0.08 0.10 0.66 -0.75 4.58 4.50 1xsbA8 CYS 19 HB2 -0.08 0.07 0.08 -0.04 2.97 3.00 1xsbA8 CYS 19 HB3 -0.04 0.00 -0.05 -0.04 2.97 2.84 1xsbA8 LEU 20 H -0.05 0.09 0.13 -0.55 8.37 7.99 1xsbA8 LEU 20 HA -0.02 0.05 0.33 -0.75 4.35 3.96 1xsbA8 LEU 20 HB2 -0.03 -0.06 0.13 -0.04 1.64 1.65 1xsbA8 LEU 20 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 1xsbA8 LEU 20 HG -0.05 -0.05 0.16 -0.04 1.64 1.66 1xsbA8 LEU 20 HD13 -0.03 -0.00 0.04 -0.04 0.93 0.90 1xsbA8 LEU 20 HD23 -0.02 0.02 0.03 -0.04 0.89 0.87 1xsbA8 ILE 21 H -0.03 0.06 -0.15 -0.55 8.25 7.58 1xsbA8 ILE 21 HA -0.01 0.24 0.73 -0.75 4.18 4.39 1xsbA8 ILE 21 HB -0.01 0.09 0.03 -0.04 1.89 1.96 1xsbA8 ILE 21 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.34 1xsbA8 ILE 21 HG13 -0.02 -0.17 0.03 -0.04 1.21 1.01 1xsbA8 ILE 21 HG23 -0.01 0.07 -0.14 -0.04 0.93 0.82 1xsbA8 ILE 21 HD13 -0.02 0.02 -0.22 -0.04 0.88 0.62 1xsbA8 PRO 22 HA -0.01 -0.06 0.39 -0.51 4.44 4.25 1xsbA8 PRO 22 HB2 -0.00 0.07 -0.14 -0.04 2.28 2.17 1xsbA8 PRO 22 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 1xsbA8 PRO 22 HG2 -0.00 0.11 0.03 -0.04 2.03 2.13 1xsbA8 PRO 22 HG3 0.00 0.08 0.01 -0.04 2.03 2.09 1xsbA8 PRO 22 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 1xsbA8 PRO 22 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 1xsbA8 LYS 23 H -0.01 -0.08 0.15 -0.55 8.42 7.93 1xsbA8 LYS 23 HA -0.02 0.29 0.76 -0.75 4.32 4.60 1xsbA8 LYS 23 HB2 -0.02 -0.11 0.25 -0.04 1.87 1.94 1xsbA8 LYS 23 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 1xsbA8 LYS 23 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1xsbA8 LYS 23 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 1xsbA8 LYS 23 HD2 -0.03 -0.09 -0.14 -0.04 1.69 1.39 1xsbA8 LYS 23 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1xsbA8 LYS 23 HE2 -0.02 0.12 -0.18 -0.04 2.99 2.87 1xsbA8 LYS 23 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1xsbA8 VAL 24 H -0.01 -0.01 0.19 -0.55 8.24 7.86 1xsbA8 VAL 24 HA -0.01 0.26 0.61 -0.75 4.13 4.24 1xsbA8 VAL 24 HB -0.01 -0.22 0.14 -0.04 2.12 1.99 1xsbA8 VAL 24 HG13 -0.01 0.04 0.01 -0.04 0.97 0.96 1xsbA8 VAL 24 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1xsbA8 ASP 25 H -0.00 -0.16 -0.20 -0.55 8.40 7.50 1xsbA8 ASP 25 HA 0.01 0.04 0.13 -0.75 4.63 4.06 1xsbA8 ASP 25 HB2 0.00 0.02 -0.40 -0.04 2.71 2.29 1xsbA8 ASP 25 HB3 0.00 0.12 0.32 -0.04 2.70 3.11 1xsbA8 ASN 26 H 0.00 -0.21 -0.26 -0.55 8.53 7.52 1xsbA8 ASN 26 HA -0.01 0.29 0.69 -0.75 4.76 4.98 1xsbA8 ASN 26 HB2 -0.01 0.09 -0.03 -0.04 2.88 2.89 1xsbA8 ASN 26 HB3 -0.01 -0.26 0.17 -0.04 2.79 2.64 1xsbA8 ASN 26 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.96 1xsbA8 ASN 26 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1xsbA8 ASN 27 H -0.01 -0.03 0.11 -0.55 8.53 8.05 1xsbA8 ASN 27 HA -0.03 0.21 0.80 -0.75 4.76 4.99 1xsbA8 ASN 27 HB2 -0.00 -0.13 0.22 -0.04 2.88 2.93 1xsbA8 ASN 27 HB3 0.01 0.11 0.12 -0.04 2.79 2.98 1xsbA8 ASN 27 HD21 -0.04 0.14 -0.06 -0.04 7.03 7.03 1xsbA8 ASN 27 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 1xsbA8 ALA 28 H -0.00 0.02 0.10 -0.55 8.40 7.96 1xsbA8 ALA 28 HA -0.01 -0.04 0.39 -0.75 4.34 3.93 1xsbA8 ALA 28 HB3 0.03 0.05 -0.09 -0.04 1.41 1.36 1xsbA8 ILE 29 H 0.05 0.91 -0.72 -0.55 8.25 7.94 1xsbA8 ILE 29 HA -0.02 0.37 0.98 -0.75 4.18 4.76 1xsbA8 ILE 29 HB 0.13 0.01 0.09 -0.04 1.89 2.08 1xsbA8 ILE 29 HG12 0.06 0.02 -0.11 -0.04 1.49 1.42 1xsbA8 ILE 29 HG13 0.03 -0.10 -0.30 -0.04 1.21 0.80 1xsbA8 ILE 29 HG23 -0.32 -0.01 -0.23 -0.04 0.93 0.33 1xsbA8 ILE 29 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.67 1xsbA8 GLU 30 H -0.06 0.48 0.23 -0.55 8.60 8.71 1xsbA8 GLU 30 HA -0.02 0.20 0.98 -0.75 4.29 4.69 1xsbA8 GLU 30 HB2 0.27 -0.02 -0.03 -0.04 2.09 2.26 1xsbA8 GLU 30 HB3 0.33 0.03 -0.11 -0.04 1.99 2.21 1xsbA8 GLU 30 HG2 0.10 0.01 -0.34 -0.04 2.34 2.07 1xsbA8 GLU 30 HG3 0.05 -0.05 -0.61 -0.04 2.34 1.69 1xsbA8 PHE 31 H 0.22 0.42 0.29 -0.55 8.34 8.72 1xsbA8 PHE 31 HA 0.17 0.33 1.17 -0.75 4.62 5.54 1xsbA8 PHE 31 HB2 -0.03 -0.08 0.00 -0.04 3.15 3.00 1xsbA8 PHE 31 HB3 -0.02 0.08 0.08 -0.04 3.06 3.16 1xsbA8 PHE 31 HD2 0.10 0.09 -0.25 -0.04 7.28 7.17 1xsbA8 PHE 31 HE2 0.04 -0.07 -0.14 -0.04 7.38 7.17 1xsbA8 PHE 31 HZ 0.10 -0.00 -0.07 -0.04 7.32 7.31 1xsbA8 LEU 32 H -0.10 0.34 0.20 -0.55 8.37 8.26 1xsbA8 LEU 32 HA -1.56 0.12 0.64 -0.75 4.35 2.80 1xsbA8 LEU 32 HB2 -0.86 -0.01 0.02 -0.04 1.64 0.75 1xsbA8 LEU 32 HB3 -0.24 -0.06 0.18 -0.04 1.64 1.47 1xsbA8 LEU 32 HG -0.27 -0.01 -0.36 -0.04 1.64 0.95 1xsbA8 LEU 32 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.13 1xsbA8 LEU 32 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1xsbA8 LEU 33 H -0.43 0.36 0.31 -0.55 8.37 8.07 1xsbA8 LEU 33 HA -0.02 0.15 0.86 -0.75 4.35 4.59 1xsbA8 LEU 33 HB2 -0.16 0.08 0.12 -0.04 1.64 1.63 1xsbA8 LEU 33 HB3 0.15 -0.01 -0.12 -0.04 1.64 1.61 1xsbA8 LEU 33 HG -0.06 0.05 -0.51 -0.04 1.64 1.07 1xsbA8 LEU 33 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.66 1xsbA8 LEU 33 HD23 0.06 0.01 -0.20 -0.04 0.89 0.72 1xsbA8 LEU 34 H 0.05 0.36 0.15 -0.55 8.37 8.38 1xsbA8 LEU 34 HA 0.16 0.12 1.00 -0.75 4.35 4.87 1xsbA8 LEU 34 HB2 -0.76 0.10 0.09 -0.04 1.64 1.03 1xsbA8 LEU 34 HB3 -0.66 0.04 0.06 -0.04 1.64 1.04 1xsbA8 LEU 34 HG -0.17 -0.13 -0.10 -0.04 1.64 1.20 1xsbA8 LEU 34 HD13 -0.32 -0.01 -0.04 -0.04 0.93 0.53 1xsbA8 LEU 34 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.59 1xsbA8 GLN 35 H 0.16 0.89 0.50 -0.55 8.47 9.47 1xsbA8 GLN 35 HA -1.01 0.08 0.60 -0.75 4.36 3.27 1xsbA8 GLN 35 HB2 -0.62 0.09 0.10 -0.04 2.15 1.68 1xsbA8 GLN 35 HB3 -0.23 -0.33 0.28 -0.04 2.02 1.70 1xsbA8 GLN 35 HG2 -0.61 -0.25 0.03 -0.04 2.40 1.53 1xsbA8 GLN 35 HG3 -1.79 0.09 -0.01 -0.04 2.39 0.64 1xsbA8 GLN 35 HE21 -0.20 0.02 -0.06 -0.04 6.97 6.69 1xsbA8 GLN 35 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1xsbA8 ALA 36 H -0.64 0.35 0.25 -0.55 8.40 7.81 1xsbA8 ALA 36 HA -0.30 0.13 0.51 -0.75 4.34 3.93 1xsbA8 ALA 36 HB3 -0.74 -0.03 0.20 -0.04 1.41 0.80 1xsbA8 SER 37 H -0.30 -0.10 -0.55 -0.55 8.46 6.97 1xsbA8 SER 37 HA -0.11 -0.11 0.35 -0.75 4.49 3.87 1xsbA8 SER 37 HB2 -0.05 -0.07 -0.09 -0.04 3.95 3.70 1xsbA8 SER 37 HB3 -0.12 0.06 -0.50 -0.04 3.93 3.33 1xsbA8 ASP 38 H -0.19 1.01 -0.26 -0.55 8.40 8.41 1xsbA8 ASP 38 HA -0.13 0.19 0.79 -0.75 4.63 4.73 1xsbA8 ASP 38 HB2 -0.07 0.06 -0.09 -0.04 2.71 2.57 1xsbA8 ASP 38 HB3 -0.09 0.03 0.06 -0.04 2.70 2.66 1xsbA8 GLY 39 H -0.17 0.13 0.15 -0.55 8.43 7.99 1xsbA8 GLY 39 HA2 -0.10 0.06 0.36 -0.51 4.01 3.81 1xsbA8 GLY 39 HA3 -0.09 0.11 0.64 -0.51 4.01 4.16 1xsbA8 ILE 40 H 0.02 0.15 0.15 -0.55 8.25 8.02 1xsbA8 ILE 40 HA -0.07 0.11 0.39 -0.75 4.18 3.86 1xsbA8 ILE 40 HB 0.10 0.05 0.13 -0.04 1.89 2.12 1xsbA8 ILE 40 HG12 0.33 -0.07 0.02 -0.04 1.49 1.73 1xsbA8 ILE 40 HG13 0.21 0.06 -0.44 -0.04 1.21 0.99 1xsbA8 ILE 40 HG23 0.05 -0.00 0.06 -0.04 0.93 1.00 1xsbA8 ILE 40 HD13 0.22 0.00 -0.01 -0.04 0.88 1.05 1xsbA8 HIS 41 H -0.41 0.05 -1.19 -0.55 8.41 6.32 1xsbA8 HIS 41 HA -0.29 0.03 0.11 -0.75 4.63 3.72 1xsbA8 HIS 41 HB2 -0.04 0.19 0.31 -0.04 3.26 3.68 1xsbA8 HIS 41 HB3 -0.14 -0.07 0.08 -0.04 3.20 3.03 1xsbA8 HIS 41 HD2 -0.12 0.00 -0.16 -0.04 6.97 6.65 1xsbA8 HIS 41 HE1 -0.01 -0.07 -0.05 -0.04 7.75 7.58 1xsbA8 HIS 42 H -0.42 0.01 -0.03 -0.55 8.41 7.42 1xsbA8 HIS 42 HA -0.02 0.23 0.72 -0.75 4.63 4.80 1xsbA8 HIS 42 HB2 0.06 0.04 0.07 -0.04 3.26 3.39 1xsbA8 HIS 42 HB3 0.19 -0.03 -0.02 -0.04 3.20 3.30 1xsbA8 HIS 42 HD2 0.23 0.07 -0.55 -0.04 6.97 6.68 1xsbA8 HIS 42 HE1 0.00 0.00 0.04 -0.04 7.75 7.75 1xsbA8 TRP 43 H 0.25 0.26 0.17 -0.55 7.97 8.10 1xsbA8 TRP 43 HA 0.05 0.19 0.91 -0.75 4.62 5.02 1xsbA8 TRP 43 HB2 -0.05 -0.01 -0.14 -0.04 3.23 2.99 1xsbA8 TRP 43 HB3 -0.01 0.00 -0.14 -0.04 3.23 3.04 1xsbA8 TRP 43 HD1 -0.04 0.10 0.06 -0.04 7.22 7.29 1xsbA8 TRP 43 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 1xsbA8 TRP 43 HE3 -0.01 0.05 -0.56 -0.04 7.59 7.03 1xsbA8 TRP 43 HZ2 -0.02 0.01 -0.09 -0.04 7.44 7.30 1xsbA8 TRP 43 HZ3 -0.01 0.04 -0.29 -0.04 7.13 6.82 1xsbA8 TRP 43 HH2 -0.03 0.00 -0.21 -0.04 7.19 6.91 1xsbA8 THR 44 H 0.28 0.59 0.27 -0.55 8.28 8.87 1xsbA8 THR 44 HA 0.22 0.09 0.74 -0.75 4.39 4.69 1xsbA8 THR 44 HB 0.27 0.09 -0.01 -0.04 4.32 4.63 1xsbA8 THR 44 HG23 0.35 0.03 -0.02 -0.04 1.22 1.53 1xsbA8 PRO 45 HA 0.02 0.15 0.54 -0.51 4.44 4.63 1xsbA8 PRO 45 HB2 0.13 0.02 -0.09 -0.04 2.28 2.29 1xsbA8 PRO 45 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1xsbA8 PRO 45 HG2 0.20 -0.04 -0.06 -0.04 2.03 2.09 1xsbA8 PRO 45 HG3 -0.26 0.02 -0.02 -0.04 2.03 1.74 1xsbA8 PRO 45 HD2 0.16 0.08 0.21 -0.04 3.68 4.08 1xsbA8 PRO 45 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1xsbA8 PRO 46 HA 0.00 0.13 0.28 -0.51 4.44 4.34 1xsbA8 PRO 46 HB2 0.07 -0.13 0.10 -0.04 2.28 2.28 1xsbA8 PRO 46 HB3 0.01 0.17 0.05 -0.04 2.02 2.22 1xsbA8 PRO 46 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 1xsbA8 PRO 46 HG3 -0.06 0.12 0.04 -0.04 2.03 2.08 1xsbA8 PRO 46 HD2 0.05 0.21 0.24 -0.04 3.68 4.14 1xsbA8 PRO 46 HD3 -0.04 0.14 0.21 -0.04 3.65 3.92 1xsbA8 LYS 47 H 0.16 1.28 0.54 -0.55 8.42 9.84 1xsbA8 LYS 47 HA 0.10 -0.04 0.49 -0.75 4.32 4.11 1xsbA8 LYS 47 HB2 0.26 -0.05 -0.02 -0.04 1.87 2.01 1xsbA8 LYS 47 HB3 0.12 0.02 0.03 -0.04 1.79 1.92 1xsbA8 LYS 47 HG2 -0.08 0.12 -0.22 -0.04 1.46 1.24 1xsbA8 LYS 47 HG3 -0.05 -0.12 -0.19 -0.04 1.46 1.06 1xsbA8 LYS 47 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 1xsbA8 LYS 47 HD3 0.21 -0.03 -0.10 -0.04 1.68 1.72 1xsbA8 LYS 47 HE2 0.11 0.01 -0.08 -0.04 2.99 2.99 1xsbA8 LYS 47 HE3 -0.05 0.03 -0.20 -0.04 2.99 2.73 1xsbA8 GLY 48 H -0.03 0.29 0.14 -0.55 8.43 8.28 1xsbA8 GLY 48 HA2 -0.10 0.15 0.68 -0.51 4.01 4.23 1xsbA8 GLY 48 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1xsbA8 HIS 49 H 0.06 0.15 0.15 -0.55 8.41 8.22 1xsbA8 HIS 49 HA 0.00 0.18 0.98 -0.75 4.63 5.04 1xsbA8 HIS 49 HB2 0.01 -0.06 0.11 -0.04 3.26 3.29 1xsbA8 HIS 49 HB3 -0.00 0.12 0.04 -0.04 3.20 3.32 1xsbA8 HIS 49 HD2 -0.02 0.10 -0.06 -0.04 6.97 6.95 1xsbA8 HIS 49 HE1 0.01 0.00 -0.06 -0.04 7.75 7.67 1xsbA8 VAL 50 H 0.07 0.31 0.17 -0.55 8.24 8.24 1xsbA8 VAL 50 HA 0.05 0.01 0.72 -0.75 4.13 4.16 1xsbA8 VAL 50 HB 0.04 -0.01 0.03 -0.04 2.12 2.13 1xsbA8 VAL 50 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1xsbA8 VAL 50 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 1xsbA8 GLU 51 H 0.03 0.02 0.12 -0.55 8.60 8.22 1xsbA8 GLU 51 HA 0.02 0.12 0.39 -0.75 4.29 4.07 1xsbA8 GLU 51 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1xsbA8 GLU 51 HB3 0.01 -0.11 0.00 -0.04 1.99 1.86 1xsbA8 GLU 51 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1xsbA8 GLU 51 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 1xsbA8 PRO 52 HA 0.01 0.20 0.50 -0.51 4.44 4.63 1xsbA8 PRO 52 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 1xsbA8 PRO 52 HB3 0.00 0.08 0.13 -0.04 2.02 2.18 1xsbA8 PRO 52 HG2 0.00 -0.10 0.17 -0.04 2.03 2.07 1xsbA8 PRO 52 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1xsbA8 PRO 52 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1xsbA8 PRO 52 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1xsbA8 GLY 53 H 0.00 0.13 0.06 -0.55 8.43 8.08 1xsbA8 GLY 53 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 1xsbA8 GLY 53 HA3 0.00 -0.02 0.32 -0.51 4.01 3.81 1xsbA8 GLU 54 H 0.01 0.05 -1.53 -0.55 8.60 6.58 1xsbA8 GLU 54 HA 0.00 0.06 0.58 -0.75 4.29 4.18 1xsbA8 GLU 54 HB2 0.01 -0.07 -0.07 -0.04 2.09 1.92 1xsbA8 GLU 54 HB3 0.02 0.18 -0.11 -0.04 1.99 2.04 1xsbA8 GLU 54 HG2 0.01 0.13 -0.04 -0.04 2.34 2.39 1xsbA8 GLU 54 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1xsbA8 ASP 55 H -0.01 0.04 0.09 -0.55 8.40 7.98 1xsbA8 ASP 55 HA -0.00 0.18 0.43 -0.75 4.63 4.48 1xsbA8 ASP 55 HB2 -0.03 0.13 0.12 -0.04 2.71 2.88 1xsbA8 ASP 55 HB3 -0.05 -0.22 -0.01 -0.04 2.70 2.38 1xsbA8 ASP 56 H 0.01 0.13 0.14 -0.55 8.40 8.14 1xsbA8 ASP 56 HA 0.09 0.23 0.49 -0.75 4.63 4.68 1xsbA8 ASP 56 HB2 0.19 -0.13 0.20 -0.04 2.71 2.92 1xsbA8 ASP 56 HB3 0.38 0.07 0.03 -0.04 2.70 3.14 1xsbA8 LEU 57 H -0.23 0.13 0.08 -0.55 8.37 7.80 1xsbA8 LEU 57 HA -0.35 0.17 0.38 -0.75 4.35 3.79 1xsbA8 LEU 57 HB2 -1.74 0.09 0.08 -0.04 1.64 0.03 1xsbA8 LEU 57 HB3 -0.53 -0.04 0.09 -0.04 1.64 1.11 1xsbA8 LEU 57 HG -0.33 -0.07 -0.29 -0.04 1.64 0.92 1xsbA8 LEU 57 HD13 -0.58 0.01 -0.01 -0.04 0.93 0.31 1xsbA8 LEU 57 HD23 -0.56 0.02 -0.04 -0.04 0.89 0.27 1xsbA8 GLU 58 H -0.14 0.05 -0.30 -0.55 8.60 7.67 1xsbA8 GLU 58 HA -0.07 0.03 0.31 -0.75 4.29 3.81 1xsbA8 GLU 58 HB2 -0.06 0.02 0.07 -0.04 2.09 2.07 1xsbA8 GLU 58 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.92 1xsbA8 GLU 58 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 1xsbA8 GLU 58 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 1xsbA8 THR 59 H -0.01 0.30 -0.64 -0.55 8.28 7.38 1xsbA8 THR 59 HA 0.02 -0.02 0.34 -0.75 4.39 3.97 1xsbA8 THR 59 HB 0.05 0.20 0.08 -0.04 4.32 4.61 1xsbA8 THR 59 HG23 0.04 0.00 -0.28 -0.04 1.22 0.94 1xsbA8 ALA 60 H 0.05 0.28 -0.36 -0.55 8.40 7.82 1xsbA8 ALA 60 HA 0.08 0.17 0.30 -0.75 4.34 4.14 1xsbA8 ALA 60 HB3 0.18 -0.02 -0.22 -0.04 1.41 1.30 1xsbA8 LEU 61 H -0.01 0.74 -0.06 -0.55 8.37 8.49 1xsbA8 LEU 61 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 1xsbA8 LEU 61 HB2 -0.03 0.12 0.22 -0.04 1.64 1.91 1xsbA8 LEU 61 HB3 -0.02 -0.18 0.07 -0.04 1.64 1.46 1xsbA8 LEU 61 HG -0.09 0.27 -0.13 -0.04 1.64 1.65 1xsbA8 LEU 61 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 1xsbA8 LEU 61 HD23 -0.04 -0.05 -0.03 -0.04 0.89 0.74 1xsbA8 ARG 62 H 0.00 0.90 -0.04 -0.55 8.46 8.77 1xsbA8 ARG 62 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 1xsbA8 ARG 62 HB2 0.02 0.12 0.15 -0.04 1.90 2.13 1xsbA8 ARG 62 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1xsbA8 ARG 62 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1xsbA8 ARG 62 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1xsbA8 ARG 62 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1xsbA8 ARG 62 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1xsbA8 ALA 63 H 0.03 0.82 -0.10 -0.55 8.40 8.61 1xsbA8 ALA 63 HA 0.04 -0.07 0.42 -0.75 4.34 3.98 1xsbA8 ALA 63 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1xsbA8 THR 64 H 0.04 0.78 -0.25 -0.55 8.28 8.31 1xsbA8 THR 64 HA 0.04 -0.03 0.44 -0.75 4.39 4.09 1xsbA8 THR 64 HB 0.03 0.10 0.27 -0.04 4.32 4.68 1xsbA8 THR 64 HG23 0.04 -0.08 -0.09 -0.04 1.22 1.05 1xsbA8 GLN 65 H 0.02 0.44 -0.16 -0.55 8.47 8.22 1xsbA8 GLN 65 HA 0.00 -0.20 0.48 -0.75 4.36 3.90 1xsbA8 GLN 65 HB2 0.01 -0.10 -0.58 -0.04 2.15 1.44 1xsbA8 GLN 65 HB3 0.01 0.10 0.02 -0.04 2.02 2.12 1xsbA8 GLN 65 HG2 0.01 0.07 -0.34 -0.04 2.40 2.10 1xsbA8 GLN 65 HG3 0.01 -0.04 -0.19 -0.04 2.39 2.12 1xsbA8 GLN 65 HE21 0.01 0.02 -0.09 -0.04 6.97 6.87 1xsbA8 GLN 65 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1xsbA8 GLU 66 H 0.02 0.77 0.01 -0.55 8.60 8.85 1xsbA8 GLU 66 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1xsbA8 GLU 66 HB2 0.04 0.06 0.15 -0.04 2.09 2.29 1xsbA8 GLU 66 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 1xsbA8 GLU 66 HG2 0.03 -0.06 0.03 -0.04 2.34 2.29 1xsbA8 GLU 66 HG3 0.02 0.17 0.10 -0.04 2.34 2.59 1xsbA8 GLU 67 H 0.03 0.56 -0.24 -0.55 8.60 8.41 1xsbA8 GLU 67 HA 0.07 -0.00 0.82 -0.75 4.29 4.43 1xsbA8 GLU 67 HB2 0.03 0.14 0.09 -0.04 2.09 2.31 1xsbA8 GLU 67 HB3 0.09 -0.07 0.16 -0.04 1.99 2.12 1xsbA8 GLU 67 HG2 0.15 -0.09 -0.06 -0.04 2.34 2.29 1xsbA8 GLU 67 HG3 0.09 -0.02 -0.07 -0.04 2.34 2.29 1xsbA8 ALA 68 H -0.00 -0.13 -0.42 -0.55 8.40 7.30 1xsbA8 ALA 68 HA -0.08 0.14 0.72 -0.75 4.34 4.37 1xsbA8 ALA 68 HB3 -0.05 -0.09 0.04 -0.04 1.41 1.26 1xsbA8 GLY 69 H -0.01 0.11 0.39 -0.55 8.43 8.38 1xsbA8 GLY 69 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 1xsbA8 GLY 69 HA3 -0.02 0.06 0.68 -0.51 4.01 4.22 1xsbA8 ILE 70 H -0.00 0.23 -0.29 -0.55 8.25 7.63 1xsbA8 ILE 70 HA 0.01 0.12 0.83 -0.75 4.18 4.38 1xsbA8 ILE 70 HB 0.03 -0.03 -0.10 -0.04 1.89 1.76 1xsbA8 ILE 70 HG12 0.03 0.05 -0.18 -0.04 1.49 1.36 1xsbA8 ILE 70 HG13 0.00 0.05 -0.33 -0.04 1.21 0.89 1xsbA8 ILE 70 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 1xsbA8 ILE 70 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 1xsbA8 GLU 71 H 0.00 0.17 0.12 -0.55 8.60 8.34 1xsbA8 GLU 71 HA 0.01 0.36 0.89 -0.75 4.29 4.79 1xsbA8 GLU 71 HB2 0.00 0.13 -0.07 -0.04 2.09 2.11 1xsbA8 GLU 71 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 1xsbA8 GLU 71 HG2 -0.01 -0.39 -0.04 -0.04 2.34 1.86 1xsbA8 GLU 71 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.34 1xsbA8 ALA 72 H -0.01 0.19 0.11 -0.55 8.40 8.15 1xsbA8 ALA 72 HA -0.01 0.07 0.27 -0.75 4.34 3.92 1xsbA8 ALA 72 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1xsbA8 GLY 73 H -0.01 -0.02 -0.45 -0.55 8.43 7.41 1xsbA8 GLY 73 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 1xsbA8 GLY 73 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 1xsbA8 GLN 74 H -0.00 0.65 -0.28 -0.55 8.47 8.29 1xsbA8 GLN 74 HA -0.01 0.15 0.86 -0.75 4.36 4.60 1xsbA8 GLN 74 HB2 0.00 -0.13 0.17 -0.04 2.15 2.15 1xsbA8 GLN 74 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 1xsbA8 GLN 74 HG2 -0.01 -0.10 -0.16 -0.04 2.40 2.10 1xsbA8 GLN 74 HG3 -0.00 0.10 0.11 -0.04 2.39 2.56 1xsbA8 GLN 74 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 1xsbA8 GLN 74 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.65 1xsbA8 LEU 75 H -0.00 0.30 -0.09 -0.55 8.37 8.03 1xsbA8 LEU 75 HA -0.03 0.26 1.02 -0.75 4.35 4.84 1xsbA8 LEU 75 HB2 -0.01 -0.13 -0.25 -0.04 1.64 1.21 1xsbA8 LEU 75 HB3 -0.02 -0.05 -0.57 -0.04 1.64 0.97 1xsbA8 LEU 75 HG 0.01 0.04 -0.47 -0.04 1.64 1.17 1xsbA8 LEU 75 HD13 0.02 -0.06 -0.53 -0.04 0.93 0.32 1xsbA8 LEU 75 HD23 0.04 0.02 -0.39 -0.04 0.89 0.52 1xsbA8 THR 76 H -0.06 0.21 0.23 -0.55 8.28 8.11 1xsbA8 THR 76 HA 0.01 0.19 0.96 -0.75 4.39 4.79 1xsbA8 THR 76 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1xsbA8 THR 76 HG23 0.07 0.01 -0.15 -0.04 1.22 1.11 1xsbA8 ILE 77 H 0.03 0.15 0.09 -0.55 8.25 7.96 1xsbA8 ILE 77 HA 0.15 0.22 0.66 -0.75 4.18 4.45 1xsbA8 ILE 77 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1xsbA8 ILE 77 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1xsbA8 ILE 77 HG13 -0.08 -0.05 -0.03 -0.04 1.21 1.01 1xsbA8 ILE 77 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 1xsbA8 ILE 77 HD13 0.05 0.02 -0.20 -0.04 0.88 0.70 1xsbA8 ILE 78 H 0.27 0.83 0.38 -0.55 8.25 9.19 1xsbA8 ILE 78 HA 0.18 0.07 0.67 -0.75 4.18 4.35 1xsbA8 ILE 78 HB 0.28 0.05 0.14 -0.04 1.89 2.32 1xsbA8 ILE 78 HG12 0.19 -0.01 -0.00 -0.04 1.49 1.62 1xsbA8 ILE 78 HG13 0.21 -0.01 0.07 -0.04 1.21 1.44 1xsbA8 ILE 78 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 1xsbA8 ILE 78 HD13 0.35 0.02 -0.13 -0.04 0.88 1.08 1xsbA8 GLU 79 H 0.15 0.16 0.21 -0.55 8.60 8.57 1xsbA8 GLU 79 HA 0.17 0.14 0.81 -0.75 4.29 4.66 1xsbA8 GLU 79 HB2 0.11 0.02 0.10 -0.04 2.09 2.28 1xsbA8 GLU 79 HB3 0.10 -0.02 0.06 -0.04 1.99 2.09 1xsbA8 GLU 79 HG2 0.07 -0.00 -0.09 -0.04 2.34 2.27 1xsbA8 GLU 79 HG3 0.08 0.08 -0.05 -0.04 2.34 2.41 1xsbA8 GLY 80 H 0.11 0.16 0.09 -0.55 8.43 8.25 1xsbA8 GLY 80 HA2 0.10 0.00 0.34 -0.51 4.01 3.94 1xsbA8 GLY 80 HA3 0.23 0.23 0.78 -0.51 4.01 4.74 1xsbA8 PHE 81 H -0.11 0.14 -0.43 -0.55 8.34 7.39 1xsbA8 PHE 81 HA -0.51 0.19 0.90 -0.75 4.62 4.45 1xsbA8 PHE 81 HB2 -1.60 0.05 -0.09 -0.04 3.15 1.45 1xsbA8 PHE 81 HB3 -0.40 -0.04 0.06 -0.04 3.06 2.64 1xsbA8 PHE 81 HD2 -0.19 -0.02 -0.15 -0.04 7.28 6.89 1xsbA8 PHE 81 HE2 -0.04 0.04 -0.20 -0.04 7.38 7.14 1xsbA8 PHE 81 HZ -0.05 -0.01 -0.12 -0.04 7.32 7.10 1xsbA8 LYS 82 H -0.85 0.27 0.10 -0.55 8.42 7.39 1xsbA8 LYS 82 HA -0.58 0.18 0.71 -0.75 4.32 3.87 1xsbA8 LYS 82 HB2 -0.14 -0.02 -0.34 -0.04 1.87 1.33 1xsbA8 LYS 82 HB3 -0.26 -0.00 -0.01 -0.04 1.79 1.48 1xsbA8 LYS 82 HG2 -0.56 -0.04 -0.10 -0.04 1.46 0.72 1xsbA8 LYS 82 HG3 -1.01 0.06 0.05 -0.04 1.46 0.51 1xsbA8 LYS 82 HD2 0.24 -0.05 -0.05 -0.04 1.69 1.78 1xsbA8 LYS 82 HD3 0.16 -0.01 -0.07 -0.04 1.68 1.73 1xsbA8 LYS 82 HE2 -0.16 0.01 -0.12 -0.04 2.99 2.68 1xsbA8 LYS 82 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 1xsbA8 ARG 83 H -0.47 0.34 0.22 -0.55 8.46 8.00 1xsbA8 ARG 83 HA -0.26 0.10 0.68 -0.75 4.34 4.10 1xsbA8 ARG 83 HB2 -0.43 0.09 -0.15 -0.04 1.90 1.36 1xsbA8 ARG 83 HB3 -0.14 -0.03 -0.00 -0.04 1.80 1.59 1xsbA8 ARG 83 HG2 -0.04 0.04 -0.27 -0.04 1.67 1.36 1xsbA8 ARG 83 HG3 -0.11 0.01 0.09 -0.04 1.67 1.63 1xsbA8 ARG 83 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1xsbA8 ARG 83 HD3 0.05 -0.04 -0.10 -0.04 3.22 3.10 1xsbA8 GLU 84 H -0.13 0.18 0.18 -0.55 8.60 8.29 1xsbA8 GLU 84 HA -0.12 0.39 1.39 -0.75 4.29 5.19 1xsbA8 GLU 84 HB2 -0.12 -0.06 -0.30 -0.04 2.09 1.57 1xsbA8 GLU 84 HB3 -0.19 -0.10 -0.21 -0.04 1.99 1.44 1xsbA8 GLU 84 HG2 -0.07 -0.01 -0.01 -0.04 2.34 2.21 1xsbA8 GLU 84 HG3 -0.09 0.02 -0.10 -0.04 2.34 2.13 1xsbA8 LEU 85 H 0.03 0.52 0.36 -0.55 8.37 8.74 1xsbA8 LEU 85 HA 0.11 0.13 0.83 -0.75 4.35 4.66 1xsbA8 LEU 85 HB2 0.33 -0.01 0.17 -0.04 1.64 2.08 1xsbA8 LEU 85 HB3 0.30 -0.02 0.02 -0.04 1.64 1.89 1xsbA8 LEU 85 HG 0.43 0.03 0.01 -0.04 1.64 2.06 1xsbA8 LEU 85 HD13 0.16 0.03 -0.18 -0.04 0.93 0.90 1xsbA8 LEU 85 HD23 0.11 -0.01 -0.30 -0.04 0.89 0.66 1xsbA8 ASN 86 H 0.08 0.21 0.19 -0.55 8.53 8.47 1xsbA8 ASN 86 HA -0.16 0.46 1.03 -0.75 4.76 5.33 1xsbA8 ASN 86 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.95 1xsbA8 ASN 86 HB3 -0.05 0.00 -0.08 -0.04 2.79 2.62 1xsbA8 ASN 86 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.91 1xsbA8 ASN 86 HD22 -0.05 -0.02 -0.10 -0.04 7.74 7.53 1xsbA8 TYR 87 H -0.49 0.44 0.26 -0.55 8.29 7.95 1xsbA8 TYR 87 HA -0.02 0.10 0.51 -0.75 4.56 4.39 1xsbA8 TYR 87 HB2 -0.04 -0.00 -0.03 -0.04 3.06 2.95 1xsbA8 TYR 87 HB3 -0.03 0.14 -0.14 -0.04 2.98 2.92 1xsbA8 TYR 87 HD2 -0.04 -0.05 -0.48 -0.04 7.15 6.54 1xsbA8 TYR 87 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1xsbA8 VAL 88 H 0.11 0.24 0.04 -0.55 8.24 8.07 1xsbA8 VAL 88 HA -0.02 0.36 0.82 -0.75 4.13 4.54 1xsbA8 VAL 88 HB -0.01 -0.02 -0.24 -0.04 2.12 1.80 1xsbA8 VAL 88 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1xsbA8 VAL 88 HG23 -0.00 -0.01 -0.51 -0.04 0.95 0.38 1xsbA8 ALA 89 H 0.12 0.22 0.02 -0.55 8.40 8.22 1xsbA8 ALA 89 HA 0.03 0.14 0.49 -0.75 4.34 4.25 1xsbA8 ALA 89 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1xsbA8 ARG 90 H 0.01 0.08 0.11 -0.55 8.46 8.11 1xsbA8 ARG 90 HA -0.00 0.08 0.38 -0.75 4.34 4.05 1xsbA8 ARG 90 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 1xsbA8 ARG 90 HB3 -0.00 -0.12 0.15 -0.04 1.80 1.78 1xsbA8 ARG 90 HG2 -0.01 0.06 -0.32 -0.04 1.67 1.37 1xsbA8 ARG 90 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1xsbA8 ARG 90 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1xsbA8 ARG 90 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.15 1xsbA8 ASN 91 H -0.00 -0.20 -0.07 -0.55 8.53 7.71 1xsbA8 ASN 91 HA -0.00 0.13 0.18 -0.75 4.76 4.31 1xsbA8 ASN 91 HB2 -0.01 -0.10 -0.34 -0.04 2.88 2.39 1xsbA8 ASN 91 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 1xsbA8 ASN 91 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.88 1xsbA8 ASN 91 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.71 1xsbA8 LYS 92 H -0.01 -0.16 0.01 -0.55 8.42 7.70 1xsbA8 LYS 92 HA -0.02 0.29 0.85 -0.75 4.32 4.68 1xsbA8 LYS 92 HB2 -0.02 -0.09 -0.13 -0.04 1.87 1.60 1xsbA8 LYS 92 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 1xsbA8 LYS 92 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 1xsbA8 LYS 92 HG3 -0.03 0.07 0.06 -0.04 1.46 1.52 1xsbA8 LYS 92 HD2 -0.02 0.22 0.09 -0.04 1.69 1.94 1xsbA8 LYS 92 HD3 -0.02 -0.08 -0.10 -0.04 1.68 1.44 1xsbA8 LYS 92 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1xsbA8 LYS 92 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xsbA8 PRO 93 HA -0.10 0.10 0.21 -0.51 4.44 4.14 1xsbA8 PRO 93 HB2 -0.07 0.04 -0.09 -0.04 2.28 2.12 1xsbA8 PRO 93 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.91 1xsbA8 PRO 93 HG2 -0.04 -0.05 0.23 -0.04 2.03 2.12 1xsbA8 PRO 93 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1xsbA8 PRO 93 HD2 -0.03 0.14 0.26 -0.04 3.68 4.01 1xsbA8 PRO 93 HD3 -0.03 0.20 0.11 -0.04 3.65 3.89 1xsbA8 LYS 94 H -0.35 0.64 0.40 -0.55 8.42 8.55 1xsbA8 LYS 94 HA -0.13 0.26 1.08 -0.75 4.32 4.77 1xsbA8 LYS 94 HB2 -0.31 -0.01 0.15 -0.04 1.87 1.65 1xsbA8 LYS 94 HB3 -0.31 -0.02 -0.05 -0.04 1.79 1.37 1xsbA8 LYS 94 HG2 -0.04 0.12 -0.09 -0.04 1.46 1.41 1xsbA8 LYS 94 HG3 -0.04 -0.02 -0.13 -0.04 1.46 1.23 1xsbA8 LYS 94 HD2 0.14 -0.01 -0.09 -0.04 1.69 1.68 1xsbA8 LYS 94 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 1xsbA8 LYS 94 HE2 -0.04 0.07 -0.20 -0.04 2.99 2.78 1xsbA8 LYS 94 HE3 -0.10 -0.02 -0.15 -0.04 2.99 2.68 1xsbA8 THR 95 H -0.11 0.63 0.28 -0.55 8.28 8.53 1xsbA8 THR 95 HA -0.14 0.17 0.79 -0.75 4.39 4.46 1xsbA8 THR 95 HB -0.07 0.05 0.18 -0.04 4.32 4.43 1xsbA8 THR 95 HG23 -0.08 -0.02 -0.21 -0.04 1.22 0.86 1xsbA8 VAL 96 H -0.11 0.47 0.17 -0.55 8.24 8.22 1xsbA8 VAL 96 HA -0.21 0.28 0.87 -0.75 4.13 4.32 1xsbA8 VAL 96 HB -0.06 -0.14 0.18 -0.04 2.12 2.05 1xsbA8 VAL 96 HG13 -0.72 -0.01 -0.22 -0.04 0.97 -0.02 1xsbA8 VAL 96 HG23 -0.08 0.07 -0.23 -0.04 0.95 0.67 1xsbA8 ILE 97 H -0.26 0.47 0.26 -0.55 8.25 8.16 1xsbA8 ILE 97 HA -0.36 0.16 0.85 -0.75 4.18 4.07 1xsbA8 ILE 97 HB -0.20 -0.02 0.18 -0.04 1.89 1.81 1xsbA8 ILE 97 HG12 -0.17 -0.07 -0.28 -0.04 1.49 0.93 1xsbA8 ILE 97 HG13 -0.06 0.03 -0.00 -0.04 1.21 1.13 1xsbA8 ILE 97 HG23 -1.25 -0.01 -0.15 -0.04 0.93 -0.52 1xsbA8 ILE 97 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.53 1xsbA8 TYR 98 H -0.25 0.61 0.33 -0.55 8.29 8.43 1xsbA8 TYR 98 HA 0.06 0.31 0.98 -0.75 4.56 5.15 1xsbA8 TYR 98 HB2 0.01 0.08 0.12 -0.04 3.06 3.23 1xsbA8 TYR 98 HB3 0.07 -0.02 -0.12 -0.04 2.98 2.88 1xsbA8 TYR 98 HD2 0.05 0.02 -0.29 -0.04 7.15 6.89 1xsbA8 TYR 98 HE2 0.07 -0.02 -0.17 -0.04 6.85 6.68 1xsbA8 TRP 99 H 0.50 0.22 0.26 -0.55 7.97 8.41 1xsbA8 TRP 99 HA 0.26 0.26 0.96 -0.75 4.62 5.34 1xsbA8 TRP 99 HB2 0.12 -0.06 0.09 -0.04 3.23 3.33 1xsbA8 TRP 99 HB3 0.13 0.10 0.02 -0.04 3.23 3.44 1xsbA8 TRP 99 HD1 0.08 0.20 0.14 -0.04 7.22 7.61 1xsbA8 TRP 99 HE1 0.02 -0.02 -0.00 -0.04 10.20 10.15 1xsbA8 TRP 99 HE3 0.05 0.11 -0.06 -0.04 7.59 7.65 1xsbA8 TRP 99 HZ2 -0.00 0.02 -0.04 -0.04 7.44 7.38 1xsbA8 TRP 99 HZ3 -0.02 0.08 -0.22 -0.04 7.13 6.92 1xsbA8 TRP 99 HH2 -0.02 -0.04 -0.08 -0.04 7.19 7.01 1xsbA8 LEU 100 H 0.30 0.20 0.20 -0.55 8.37 8.52 1xsbA8 LEU 100 HA 0.28 0.32 0.69 -0.75 4.35 4.88 1xsbA8 LEU 100 HB2 0.15 -0.05 0.09 -0.04 1.64 1.79 1xsbA8 LEU 100 HB3 -0.05 0.05 0.07 -0.04 1.64 1.67 1xsbA8 LEU 100 HG -0.11 0.01 0.15 -0.04 1.64 1.64 1xsbA8 LEU 100 HD13 -0.73 0.01 0.03 -0.04 0.93 0.19 1xsbA8 LEU 100 HD23 -0.70 0.01 -0.12 -0.04 0.89 0.04 1xsbA8 ALA 101 H 0.48 0.62 0.47 -0.55 8.40 9.42 1xsbA8 ALA 101 HA 0.15 0.42 0.90 -0.75 4.34 5.06 1xsbA8 ALA 101 HB3 0.11 -0.02 -0.30 -0.04 1.41 1.15 1xsbA8 GLU 102 H -0.20 0.20 0.22 -0.55 8.60 8.27 1xsbA8 GLU 102 HA -0.67 0.27 0.98 -0.75 4.29 4.11 1xsbA8 GLU 102 HB2 -1.27 0.04 0.01 -0.04 2.09 0.83 1xsbA8 GLU 102 HB3 -0.27 -0.07 0.16 -0.04 1.99 1.77 1xsbA8 GLU 102 HG2 -0.20 0.15 -0.27 -0.04 2.34 1.98 1xsbA8 GLU 102 HG3 -0.36 0.02 0.32 -0.04 2.34 2.28 1xsbA8 VAL 103 H -0.07 0.14 -0.02 -0.55 8.24 7.74 1xsbA8 VAL 103 HA -0.02 0.15 0.66 -0.75 4.13 4.16 1xsbA8 VAL 103 HB 0.03 0.02 0.03 -0.04 2.12 2.15 1xsbA8 VAL 103 HG13 0.21 -0.01 -0.14 -0.04 0.97 0.99 1xsbA8 VAL 103 HG23 -0.05 0.08 -0.03 -0.04 0.95 0.91 1xsbA8 LYS 104 H -0.03 0.83 0.42 -0.55 8.42 9.08 1xsbA8 LYS 104 HA -0.04 0.03 0.36 -0.75 4.32 3.92 1xsbA8 LYS 104 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.90 1xsbA8 LYS 104 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1xsbA8 LYS 104 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1xsbA8 LYS 104 HG3 -0.02 0.20 -0.11 -0.04 1.46 1.48 1xsbA8 LYS 104 HD2 -0.01 -0.03 0.10 -0.04 1.69 1.70 1xsbA8 LYS 104 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.55 1xsbA8 LYS 104 HE2 -0.01 -0.08 -0.16 -0.04 2.99 2.71 1xsbA8 LYS 104 HE3 -0.01 -0.06 -0.48 -0.04 2.99 2.40 1xsbA8 ASP 105 H -0.04 0.10 -0.10 -0.55 8.40 7.81 1xsbA8 ASP 105 HA -0.03 0.16 0.82 -0.75 4.63 4.82 1xsbA8 ASP 105 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 1xsbA8 ASP 105 HB3 -0.07 -0.09 -0.15 -0.04 2.70 2.35 1xsbA8 TYR 106 H 0.02 0.18 0.14 -0.55 8.29 8.08 1xsbA8 TYR 106 HA -0.36 0.13 0.39 -0.75 4.56 3.97 1xsbA8 TYR 106 HB2 -0.19 0.06 0.09 -0.04 3.06 2.98 1xsbA8 TYR 106 HB3 -0.14 -0.06 0.15 -0.04 2.98 2.89 1xsbA8 TYR 106 HD2 -0.34 0.00 0.03 -0.04 7.15 6.81 1xsbA8 TYR 106 HE2 -0.24 -0.01 -0.04 -0.04 6.85 6.52 1xsbA8 ASP 107 H -0.21 0.02 -0.14 -0.55 8.40 7.53 1xsbA8 ASP 107 HA -0.52 0.21 0.61 -0.75 4.63 4.17 1xsbA8 ASP 107 HB2 -0.18 -0.06 0.00 -0.04 2.71 2.43 1xsbA8 ASP 107 HB3 -0.20 0.04 0.10 -0.04 2.70 2.60 1xsbA8 VAL 108 H -0.17 0.20 -1.15 -0.55 8.24 6.57 1xsbA8 VAL 108 HA -0.05 -0.12 0.24 -0.75 4.13 3.45 1xsbA8 VAL 108 HB -0.04 -0.11 0.12 -0.04 2.12 2.04 1xsbA8 VAL 108 HG13 0.00 0.04 -0.16 -0.04 0.97 0.82 1xsbA8 VAL 108 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 1xsbA8 GLU 109 H -0.03 -0.03 0.13 -0.55 8.60 8.12 1xsbA8 GLU 109 HA -0.03 0.06 0.44 -0.75 4.29 4.01 1xsbA8 GLU 109 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.10 1xsbA8 GLU 109 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 1xsbA8 GLU 109 HG2 -0.02 0.01 -0.22 -0.04 2.34 2.07 1xsbA8 GLU 109 HG3 -0.03 0.03 -0.41 -0.04 2.34 1.89 1xsbA8 ILE 110 H -0.05 0.10 0.11 -0.55 8.25 7.86 1xsbA8 ILE 110 HA -0.15 0.36 0.95 -0.75 4.18 4.59 1xsbA8 ILE 110 HB -0.42 -0.07 0.14 -0.04 1.89 1.49 1xsbA8 ILE 110 HG12 -0.10 0.23 -0.39 -0.04 1.49 1.18 1xsbA8 ILE 110 HG13 -0.69 -0.10 -0.11 -0.04 1.21 0.27 1xsbA8 ILE 110 HG23 -0.93 -0.01 -0.16 -0.04 0.93 -0.21 1xsbA8 ILE 110 HD13 -0.05 0.02 -0.11 -0.04 0.88 0.69 1xsbA8 ARG 111 H -0.07 1.46 0.03 -0.55 8.46 9.33 1xsbA8 ARG 111 HA -0.01 0.10 0.83 -0.75 4.34 4.50 1xsbA8 ARG 111 HB2 -0.02 -0.02 -0.18 -0.04 1.90 1.64 1xsbA8 ARG 111 HB3 -0.01 0.05 -0.25 -0.04 1.80 1.55 1xsbA8 ARG 111 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 1xsbA8 ARG 111 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1xsbA8 ARG 111 HD2 -0.01 0.12 -0.06 -0.04 3.22 3.23 1xsbA8 ARG 111 HD3 -0.00 -0.00 0.04 -0.04 3.22 3.21 1xsbA8 LEU 112 H 0.01 0.14 0.05 -0.55 8.37 8.03 1xsbA8 LEU 112 HA 0.04 0.30 0.75 -0.75 4.35 4.68 1xsbA8 LEU 112 HB2 0.06 0.03 -0.07 -0.04 1.64 1.62 1xsbA8 LEU 112 HB3 0.13 -0.01 -0.18 -0.04 1.64 1.54 1xsbA8 LEU 112 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 1xsbA8 LEU 112 HD13 0.27 -0.03 -0.53 -0.04 0.93 0.59 1xsbA8 LEU 112 HD23 -0.02 0.01 -0.45 -0.04 0.89 0.38 1xsbA8 SER 113 H 0.11 0.11 0.20 -0.55 8.46 8.33 1xsbA8 SER 113 HA -0.07 0.15 0.68 -0.75 4.49 4.50 1xsbA8 SER 113 HB2 0.06 0.27 0.11 -0.04 3.95 4.35 1xsbA8 SER 113 HB3 0.10 -0.08 0.11 -0.04 3.93 4.02 1xsbA8 HIS 114 H -0.11 0.13 0.15 -0.55 8.41 8.04 1xsbA8 HIS 114 HA 0.01 0.11 0.28 -0.75 4.63 4.27 1xsbA8 HIS 114 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 1xsbA8 HIS 114 HB3 -0.01 0.02 0.03 -0.04 3.20 3.20 1xsbA8 HIS 114 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 1xsbA8 HIS 114 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 1xsbA8 GLU 115 H 0.06 -0.09 -0.63 -0.55 8.60 7.39 1xsbA8 GLU 115 HA -0.10 0.01 0.36 -0.75 4.29 3.81 1xsbA8 GLU 115 HB2 -0.05 -0.03 0.01 -0.04 2.09 1.98 1xsbA8 GLU 115 HB3 -0.28 0.03 0.01 -0.04 1.99 1.71 1xsbA8 GLU 115 HG2 -0.02 0.00 0.00 -0.04 2.34 2.29 1xsbA8 GLU 115 HG3 0.04 -0.10 0.00 -0.04 2.34 2.24 1xsbA8 HIS 116 H 0.03 0.49 -0.18 -0.55 8.41 8.20 1xsbA8 HIS 116 HA -0.06 0.33 0.87 -0.75 4.63 5.03 1xsbA8 HIS 116 HB2 0.02 -0.11 0.12 -0.04 3.26 3.24 1xsbA8 HIS 116 HB3 0.02 -0.11 0.05 -0.04 3.20 3.12 1xsbA8 HIS 116 HD2 0.03 -0.11 -0.02 -0.04 6.97 6.83 1xsbA8 HIS 116 HE1 0.05 -0.04 -0.18 -0.04 7.75 7.54 1xsbA8 GLN 117 H 0.01 0.05 0.13 -0.55 8.47 8.11 1xsbA8 GLN 117 HA 0.03 0.24 0.83 -0.75 4.36 4.71 1xsbA8 GLN 117 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 1xsbA8 GLN 117 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.02 1xsbA8 GLN 117 HG2 -0.06 -0.15 0.14 -0.04 2.40 2.28 1xsbA8 GLN 117 HG3 0.00 0.01 -0.25 -0.04 2.39 2.11 1xsbA8 GLN 117 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1xsbA8 GLN 117 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1xsbA8 ALA 118 H 0.06 0.03 0.23 -0.55 8.40 8.17 1xsbA8 ALA 118 HA 0.17 0.20 0.71 -0.75 4.34 4.66 1xsbA8 ALA 118 HB3 0.10 0.01 -0.03 -0.04 1.41 1.44 1xsbA8 TYR 119 H -0.04 0.23 0.22 -0.55 8.29 8.15 1xsbA8 TYR 119 HA 0.30 0.20 1.08 -0.75 4.56 5.39 1xsbA8 TYR 119 HB2 -0.09 0.09 0.10 -0.04 3.06 3.13 1xsbA8 TYR 119 HB3 0.03 -0.01 -0.11 -0.04 2.98 2.84 1xsbA8 TYR 119 HD2 -0.05 -0.03 -0.17 -0.04 7.15 6.85 1xsbA8 TYR 119 HE2 0.33 0.02 -0.04 -0.04 6.85 7.12 1xsbA8 ARG 120 H 0.02 0.57 0.35 -0.55 8.46 8.84 1xsbA8 ARG 120 HA -0.16 0.16 0.87 -0.75 4.34 4.46 1xsbA8 ARG 120 HB2 -0.53 -0.03 -0.05 -0.04 1.90 1.25 1xsbA8 ARG 120 HB3 -0.27 -0.02 -0.08 -0.04 1.80 1.39 1xsbA8 ARG 120 HG2 -0.17 0.09 -0.12 -0.04 1.67 1.43 1xsbA8 ARG 120 HG3 -0.21 -0.07 -0.60 -0.04 1.67 0.74 1xsbA8 ARG 120 HD2 -0.46 0.02 -0.14 -0.04 3.22 2.60 1xsbA8 ARG 120 HD3 -1.44 -0.03 -0.14 -0.04 3.22 1.57 1xsbA8 TRP 121 H 0.17 0.19 0.10 -0.55 7.97 7.87 1xsbA8 TRP 121 HA 0.07 0.33 0.98 -0.75 4.62 5.25 1xsbA8 TRP 121 HB2 0.10 -0.02 0.16 -0.04 3.23 3.43 1xsbA8 TRP 121 HB3 0.09 -0.02 -0.00 -0.04 3.23 3.26 1xsbA8 TRP 121 HD1 0.29 -0.02 -0.11 -0.04 7.22 7.34 1xsbA8 TRP 121 HE1 0.17 0.07 -0.12 -0.04 10.20 10.28 1xsbA8 TRP 121 HE3 0.05 -0.05 -0.29 -0.04 7.59 7.26 1xsbA8 TRP 121 HZ2 -0.01 0.06 -0.11 -0.04 7.44 7.34 1xsbA8 TRP 121 HZ3 -0.01 -0.06 -0.24 -0.04 7.13 6.77 1xsbA8 TRP 121 HH2 -0.01 -0.08 -0.14 -0.04 7.19 6.92 1xsbA8 LEU 122 H 0.08 0.38 0.19 -0.55 8.37 8.48 1xsbA8 LEU 122 HA 0.07 0.20 0.89 -0.75 4.35 4.76 1xsbA8 LEU 122 HB2 -0.03 -0.00 -0.06 -0.04 1.64 1.51 1xsbA8 LEU 122 HB3 -0.04 -0.07 0.10 -0.04 1.64 1.59 1xsbA8 LEU 122 HG -0.07 -0.09 -0.93 -0.04 1.64 0.50 1xsbA8 LEU 122 HD13 -0.27 0.05 -0.22 -0.04 0.93 0.45 1xsbA8 LEU 122 HD23 -0.21 0.01 -0.14 -0.04 0.89 0.52 1xsbA8 GLY 123 H 0.03 0.06 0.17 -0.55 8.43 8.14 1xsbA8 GLY 123 HA2 0.08 0.47 0.73 -0.51 4.01 4.78 1xsbA8 GLY 123 HA3 0.04 -0.06 0.42 -0.51 4.01 3.89 1xsbA8 LEU 124 H 0.11 0.29 0.21 -0.55 8.37 8.43 1xsbA8 LEU 124 HA 0.20 0.12 0.32 -0.75 4.35 4.23 1xsbA8 LEU 124 HB2 0.18 0.11 0.12 -0.04 1.64 2.01 1xsbA8 LEU 124 HB3 -0.05 -0.04 0.11 -0.04 1.64 1.62 1xsbA8 LEU 124 HG -0.05 -0.03 -0.29 -0.04 1.64 1.22 1xsbA8 LEU 124 HD13 -0.11 0.01 -0.22 -0.04 0.93 0.56 1xsbA8 LEU 124 HD23 -0.09 0.04 0.00 -0.04 0.89 0.80 1xsbA8 GLU 125 H -0.00 0.05 -0.21 -0.55 8.60 7.89 1xsbA8 GLU 125 HA -0.03 0.16 0.33 -0.75 4.29 3.99 1xsbA8 GLU 125 HB2 -0.03 0.09 -0.01 -0.04 2.09 2.10 1xsbA8 GLU 125 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 1xsbA8 GLU 125 HG2 -0.01 -0.19 0.02 -0.04 2.34 2.12 1xsbA8 GLU 125 HG3 -0.03 0.10 -0.05 -0.04 2.34 2.32 1xsbA8 GLU 126 H -0.02 0.02 -0.20 -0.55 8.60 7.85 1xsbA8 GLU 126 HA -0.07 0.12 0.47 -0.75 4.29 4.05 1xsbA8 GLU 126 HB2 -0.04 -0.16 0.15 -0.04 2.09 2.00 1xsbA8 GLU 126 HB3 -0.11 0.08 -0.07 -0.04 1.99 1.85 1xsbA8 GLU 126 HG2 -0.06 0.03 0.02 -0.04 2.34 2.28 1xsbA8 GLU 126 HG3 -0.10 0.06 0.01 -0.04 2.34 2.27 1xsbA8 ALA 127 H 0.00 0.68 -0.14 -0.55 8.40 8.39 1xsbA8 ALA 127 HA -0.11 -0.02 0.23 -0.75 4.34 3.70 1xsbA8 ALA 127 HB3 0.05 0.03 -0.06 -0.04 1.41 1.38 1xsbA8 CYS 128 H -0.05 0.29 -0.88 -0.55 8.50 7.30 1xsbA8 CYS 128 HA -0.09 0.01 0.38 -0.75 4.58 4.13 1xsbA8 CYS 128 HB2 -0.05 0.18 0.19 -0.04 2.97 3.24 1xsbA8 CYS 128 HB3 -0.05 -0.06 -0.09 -0.04 2.97 2.73 1xsbA8 GLN 129 H -0.07 0.29 -0.09 -0.55 8.47 8.05 1xsbA8 GLN 129 HA -0.06 0.03 0.36 -0.75 4.36 3.94 1xsbA8 GLN 129 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.07 1xsbA8 GLN 129 HB3 -0.06 0.06 0.17 -0.04 2.02 2.14 1xsbA8 GLN 129 HG2 -0.09 -0.12 0.03 -0.04 2.40 2.17 1xsbA8 GLN 129 HG3 -0.14 0.06 0.18 -0.04 2.39 2.45 1xsbA8 GLN 129 HE21 -0.15 -0.06 -0.08 -0.04 6.97 6.64 1xsbA8 GLN 129 HE22 -0.06 0.01 -0.11 -0.04 7.69 7.50 1xsbA8 LEU 130 H -0.15 0.69 -0.10 -0.55 8.37 8.27 1xsbA8 LEU 130 HA -0.05 0.04 0.44 -0.75 4.35 4.03 1xsbA8 LEU 130 HB2 -0.29 0.05 0.00 -0.04 1.64 1.37 1xsbA8 LEU 130 HB3 -0.59 -0.05 -0.03 -0.04 1.64 0.92 1xsbA8 LEU 130 HG -0.32 -0.04 -0.05 -0.04 1.64 1.19 1xsbA8 LEU 130 HD13 -0.55 -0.02 -0.20 -0.04 0.93 0.11 1xsbA8 LEU 130 HD23 -1.25 0.00 -0.06 -0.04 0.89 -0.46 1xsbA8 ALA 131 H -0.10 0.44 -0.39 -0.55 8.40 7.81 1xsbA8 ALA 131 HA -0.14 0.09 0.59 -0.75 4.34 4.12 1xsbA8 ALA 131 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 1xsbA8 GLN 132 H -0.24 0.66 -0.62 -0.55 8.47 7.72 1xsbA8 GLN 132 HA -0.11 0.11 0.26 -0.75 4.36 3.87 1xsbA8 GLN 132 HB2 -0.10 -0.10 -0.01 -0.04 2.15 1.90 1xsbA8 GLN 132 HB3 -0.11 0.11 0.14 -0.04 2.02 2.11 1xsbA8 GLN 132 HG2 -0.32 0.16 0.16 -0.04 2.40 2.36 1xsbA8 GLN 132 HG3 -1.11 -0.30 0.08 -0.04 2.39 1.02 1xsbA8 GLN 132 HE21 0.17 -0.04 -0.01 -0.04 6.97 7.05 1xsbA8 GLN 132 HE22 -0.04 0.07 0.02 -0.04 7.69 7.70 1xsbA8 PHE 133 H -0.84 0.01 -0.62 -0.55 8.34 6.34 1xsbA8 PHE 133 HA -0.06 -0.01 0.43 -0.75 4.62 4.23 1xsbA8 PHE 133 HB2 -0.06 -0.07 0.12 -0.04 3.15 3.10 1xsbA8 PHE 133 HB3 -0.13 -0.07 0.08 -0.04 3.06 2.90 1xsbA8 PHE 133 HD2 -0.04 0.01 0.01 -0.04 7.28 7.21 1xsbA8 PHE 133 HE2 -0.09 0.04 -0.03 -0.04 7.38 7.26 1xsbA8 PHE 133 HZ -0.18 -0.03 -0.00 -0.04 7.32 7.07 1xsbA8 LYS 134 H 0.08 0.15 0.27 -0.55 8.42 8.37 1xsbA8 LYS 134 HA 0.01 0.15 0.41 -0.75 4.32 4.13 1xsbA8 LYS 134 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 1xsbA8 LYS 134 HB3 0.00 -0.05 0.12 -0.04 1.79 1.81 1xsbA8 LYS 134 HG2 0.00 -0.05 -0.17 -0.04 1.46 1.20 1xsbA8 LYS 134 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1xsbA8 LYS 134 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1xsbA8 LYS 134 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 1xsbA8 LYS 134 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1xsbA8 LYS 134 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1xsbA8 GLU 135 H 0.01 0.07 -0.25 -0.55 8.60 7.89 1xsbA8 GLU 135 HA 0.02 0.08 0.36 -0.75 4.29 4.00 1xsbA8 GLU 135 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.03 1xsbA8 GLU 135 HB3 0.05 0.03 0.01 -0.04 1.99 2.03 1xsbA8 GLU 135 HG2 -0.06 0.06 0.02 -0.04 2.34 2.31 1xsbA8 GLU 135 HG3 -0.12 -0.10 0.06 -0.04 2.34 2.14 1xsbA8 MET 136 H 0.07 0.18 -0.27 -0.55 8.47 7.91 1xsbA8 MET 136 HA -0.09 0.02 0.55 -0.75 4.52 4.24 1xsbA8 MET 136 HB2 0.03 0.26 0.17 -0.04 2.15 2.57 1xsbA8 MET 136 HB3 -0.05 0.01 0.06 -0.04 2.03 2.00 1xsbA8 MET 136 HG2 0.18 -0.10 0.04 -0.04 2.63 2.71 1xsbA8 MET 136 HG3 0.20 0.09 0.07 -0.04 2.56 2.88 1xsbA8 MET 136 HE3 -0.38 -0.00 0.00 -0.04 2.10 1.68 1xsbA8 LYS 137 H -0.01 0.71 0.00 -0.55 8.42 8.56 1xsbA8 LYS 137 HA -0.09 0.01 0.32 -0.75 4.32 3.81 1xsbA8 LYS 137 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 1xsbA8 LYS 137 HB3 -0.04 -0.09 -0.03 -0.04 1.79 1.59 1xsbA8 LYS 137 HG2 -0.06 -0.18 -0.01 -0.04 1.46 1.17 1xsbA8 LYS 137 HG3 -0.07 0.01 0.05 -0.04 1.46 1.41 1xsbA8 LYS 137 HD2 -0.07 0.01 -0.28 -0.04 1.69 1.31 1xsbA8 LYS 137 HD3 -0.02 0.02 -0.68 -0.04 1.68 0.96 1xsbA8 LYS 137 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1xsbA8 LYS 137 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1xsbA8 ALA 138 H -0.02 0.58 -0.47 -0.55 8.40 7.94 1xsbA8 ALA 138 HA -0.01 0.03 0.47 -0.75 4.34 4.08 1xsbA8 ALA 138 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1xsbA8 ALA 139 H -0.03 0.64 -0.02 -0.55 8.40 8.44 1xsbA8 ALA 139 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 1xsbA8 ALA 139 HB3 -0.12 0.04 0.11 -0.04 1.41 1.40 1xsbA8 LEU 140 H -0.18 1.04 -0.11 -0.55 8.37 8.57 1xsbA8 LEU 140 HA -0.59 -0.03 0.32 -0.75 4.35 3.30 1xsbA8 LEU 140 HB2 -0.26 0.13 -0.04 -0.04 1.64 1.44 1xsbA8 LEU 140 HB3 -0.66 -0.11 -0.06 -0.04 1.64 0.77 1xsbA8 LEU 140 HG -0.30 -0.03 0.02 -0.04 1.64 1.29 1xsbA8 LEU 140 HD13 -0.17 -0.06 -0.36 -0.04 0.93 0.31 1xsbA8 LEU 140 HD23 -0.57 -0.03 -0.09 -0.04 0.89 0.17 1xsbA8 GLN 141 H -0.10 0.23 -0.75 -0.55 8.47 7.31 1xsbA8 GLN 141 HA -0.02 -0.02 0.48 -0.75 4.36 4.04 1xsbA8 GLN 141 HB2 -0.03 0.13 0.44 -0.04 2.15 2.65 1xsbA8 GLN 141 HB3 0.01 -0.08 0.00 -0.04 2.02 1.92 1xsbA8 GLN 141 HG2 -0.05 -0.01 0.00 -0.04 2.40 2.31 1xsbA8 GLN 141 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.23 1xsbA8 GLN 141 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1xsbA8 GLN 141 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 1xsbA8 GLU 142 H 0.03 1.12 0.16 -0.55 8.60 9.37 1xsbA8 GLU 142 HA 0.14 0.01 0.42 -0.75 4.29 4.10 1xsbA8 GLU 142 HB2 0.27 0.04 0.08 -0.04 2.09 2.45 1xsbA8 GLU 142 HB3 0.37 -0.05 0.01 -0.04 1.99 2.28 1xsbA8 GLU 142 HG2 0.08 0.16 0.06 -0.04 2.34 2.60 1xsbA8 GLU 142 HG3 0.10 -0.04 -0.03 -0.04 2.34 2.32 1xsbA8 GLY 143 H -0.09 0.63 -0.26 -0.55 8.43 8.15 1xsbA8 GLY 143 HA2 -0.99 -0.03 0.34 -0.51 4.01 2.82 1xsbA8 GLY 143 HA3 -0.37 0.08 0.23 -0.51 4.01 3.45 1xsbA8 HIS 144 H 0.08 0.42 -0.29 -0.55 8.41 8.07 1xsbA8 HIS 144 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 1xsbA8 HIS 144 HB2 0.26 0.01 0.13 -0.04 3.26 3.62 1xsbA8 HIS 144 HB3 0.06 0.13 0.14 -0.04 3.20 3.48 1xsbA8 HIS 144 HD2 0.02 0.03 -0.33 -0.04 6.97 6.65 1xsbA8 HIS 144 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 1xsbA8 GLN 145 H 0.14 0.51 -0.24 -0.55 8.47 8.34 1xsbA8 GLN 145 HA 0.10 0.01 0.34 -0.75 4.36 4.07 1xsbA8 GLN 145 HB2 0.11 0.05 0.10 -0.04 2.15 2.37 1xsbA8 GLN 145 HB3 0.14 0.07 0.13 -0.04 2.02 2.32 1xsbA8 GLN 145 HG2 0.08 -0.05 -0.03 -0.04 2.40 2.36 1xsbA8 GLN 145 HG3 0.07 0.01 -0.14 -0.04 2.39 2.28 1xsbA8 GLN 145 HE21 0.02 0.00 -0.01 -0.04 6.97 6.95 1xsbA8 GLN 145 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1xsbA8 PHE 146 H 0.17 0.62 -0.21 -0.55 8.34 8.36 1xsbA8 PHE 146 HA 0.04 0.06 0.47 -0.75 4.62 4.43 1xsbA8 PHE 146 HB2 0.30 -0.00 0.06 -0.04 3.15 3.46 1xsbA8 PHE 146 HB3 -0.05 0.05 0.13 -0.04 3.06 3.14 1xsbA8 PHE 146 HD2 0.07 0.01 -0.28 -0.04 7.28 7.05 1xsbA8 PHE 146 HE2 0.08 0.02 -0.11 -0.04 7.38 7.33 1xsbA8 PHE 146 HZ 0.09 0.02 -0.04 -0.04 7.32 7.35 1xsbA8 LEU 147 H 0.03 0.66 0.02 -0.55 8.37 8.53 1xsbA8 LEU 147 HA 0.04 -0.04 0.37 -0.75 4.35 3.97 1xsbA8 LEU 147 HB2 -0.33 0.10 0.09 -0.04 1.64 1.47 1xsbA8 LEU 147 HB3 -0.29 -0.06 0.01 -0.04 1.64 1.26 1xsbA8 LEU 147 HG -0.28 0.25 0.10 -0.04 1.64 1.67 1xsbA8 LEU 147 HD13 -1.46 -0.02 -0.11 -0.04 0.93 -0.71 1xsbA8 LEU 147 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.70 1xsbA8 CYS 148 H -0.21 0.50 -0.47 -0.55 8.50 7.77 1xsbA8 CYS 148 HA -0.15 -0.02 0.33 -0.75 4.58 3.99 1xsbA8 CYS 148 HB2 -0.12 0.15 0.02 -0.04 2.97 2.98 1xsbA8 CYS 148 HB3 -0.09 0.03 -0.00 -0.04 2.97 2.87 1xsbA8 SER 149 H -0.23 0.50 -0.66 -0.55 8.46 7.53 1xsbA8 SER 149 HA -0.15 0.02 0.59 -0.75 4.49 4.20 1xsbA8 SER 149 HB2 -0.33 0.10 0.24 -0.04 3.95 3.91 1xsbA8 SER 149 HB3 -0.56 -0.07 0.02 -0.04 3.93 3.28 1xsbA8 ILE 150 H -0.19 0.39 -0.37 -0.55 8.25 7.53 1xsbA8 ILE 150 HA -0.12 0.13 0.57 -0.75 4.18 4.01 1xsbA8 ILE 150 HB -0.02 -0.13 0.27 -0.04 1.89 1.97 1xsbA8 ILE 150 HG12 -0.09 0.00 -0.04 -0.04 1.49 1.32 1xsbA8 ILE 150 HG13 -0.14 0.22 0.18 -0.04 1.21 1.43 1xsbA8 ILE 150 HG23 0.05 0.00 0.09 -0.04 0.93 1.03 1xsbA8 ILE 150 HD13 0.17 -0.02 0.05 -0.04 0.88 1.04 1xsbA8 GLU 151 H -0.01 0.11 0.14 -0.55 8.60 8.29 1xsbA8 GLU 151 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1xsbA8 GLU 151 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 1xsbA8 GLU 151 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 1xsbA8 GLU 151 HG2 -0.01 0.07 -0.33 -0.04 2.34 2.04 1xsbA8 GLU 151 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.33 1xsbA8 ALA 152 H -0.04 0.02 -0.26 -0.55 8.40 7.58 1xsbA8 ALA 152 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 1xsbA8 ALA 152 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 1xsbA8 LEU 153 H -0.07 0.07 -0.83 -0.55 8.37 7.00 1xsbA8 LEU 153 HA -0.06 0.05 0.14 -0.75 4.35 3.73 1xsbA8 LEU 153 HB2 -0.03 0.14 -0.17 -0.04 1.64 1.54 1xsbA8 LEU 153 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.50 1xsbA8 LEU 153 HG -0.03 0.19 -0.27 -0.04 1.64 1.49 1xsbA8 LEU 153 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.80 1xsbA8 LEU 153 HD23 -0.04 0.04 0.01 -0.04 0.89 0.85