============================================================================= 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 -10.783 11.280 4.094 -99.200 -91.000 PHE 31 1.000 -8.891 10.189 10.412 -99.200 -91.000 HIS 41 0.900 -8.405 -6.495 24.563 -99.200 -91.000 HIS 42 0.900 -3.693 -3.833 18.388 -99.200 -91.000 TRP 43 1.040 -9.636 0.448 19.597 -99.200 -91.000 TRP6 43 1.020 -11.930 -0.094 19.169 -99.200 -91.000 HIS 49 0.900 0.646 -10.899 1.736 -99.200 -91.000 PHE 81 1.000 -1.195 10.714 3.594 -99.200 -91.000 TYR 87 0.840 4.652 -1.561 12.382 -99.200 -91.000 TYR 98 0.840 -1.986 2.151 7.062 -99.200 -91.000 TRP 99 1.040 -2.682 5.158 -1.562 -99.200 -91.000 TRP6 99 1.020 -1.647 2.999 -1.487 -99.200 -91.000 TYR 106 0.840 -22.806 8.829 10.687 -99.200 -91.000 HIS 114 0.900 -11.053 -14.481 11.397 -99.200 -91.000 HIS 116 0.900 -9.937 -5.767 12.942 -99.200 -91.000 TYR 119 0.840 -18.414 -0.162 13.033 -99.200 -91.000 TRP 121 1.040 -17.538 5.004 11.669 -99.200 -91.000 TRP6 121 1.020 -16.217 5.679 9.788 -99.200 -91.000 PHE 133 1.000 0.724 -0.223 18.584 -99.200 -91.000 HIS 144 0.900 -7.846 16.863 10.095 -99.200 -91.000 PHE 146 1.000 -2.603 15.692 0.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsbA21 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.64 1xsbA21 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.61 1xsbA21 PRO 2 HA -0.00 0.05 0.46 -0.51 4.44 4.44 1xsbA21 PRO 2 HB2 -0.00 -0.09 -0.06 -0.04 2.28 2.09 1xsbA21 PRO 2 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1xsbA21 PRO 2 HG2 -0.00 -0.00 -0.01 -0.04 2.03 1.98 1xsbA21 PRO 2 HG3 0.00 0.01 0.03 -0.04 2.03 2.04 1xsbA21 PRO 2 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 1xsbA21 PRO 2 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 1xsbA21 LEU 3 H -0.00 0.10 0.15 -0.55 8.37 8.07 1xsbA21 LEU 3 HA -0.00 0.08 0.36 -0.75 4.35 4.04 1xsbA21 LEU 3 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.73 1xsbA21 LEU 3 HB3 -0.00 0.00 0.10 -0.04 1.64 1.70 1xsbA21 LEU 3 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 1xsbA21 LEU 3 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1xsbA21 LEU 3 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1xsbA21 GLY 4 H -0.00 -0.02 -0.32 -0.55 8.43 7.54 1xsbA21 GLY 4 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 1xsbA21 GLY 4 HA3 -0.00 0.15 0.51 -0.51 4.01 4.15 1xsbA21 SER 5 H 0.00 0.09 0.08 -0.55 8.46 8.09 1xsbA21 SER 5 HA 0.00 0.00 0.42 -0.75 4.49 4.16 1xsbA21 SER 5 HB2 0.02 0.08 0.02 -0.04 3.95 4.02 1xsbA21 SER 5 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1xsbA21 MET 6 H -0.00 0.04 0.16 -0.55 8.47 8.12 1xsbA21 MET 6 HA -0.01 0.02 0.48 -0.75 4.52 4.26 1xsbA21 MET 6 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 1xsbA21 MET 6 HB3 -0.01 -0.01 0.17 -0.04 2.03 2.14 1xsbA21 MET 6 HG2 -0.01 0.04 -0.17 -0.04 2.63 2.45 1xsbA21 MET 6 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1xsbA21 MET 6 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.89 1xsbA21 ALA 7 H -0.01 0.07 0.19 -0.55 8.40 8.10 1xsbA21 ALA 7 HA -0.02 0.00 0.43 -0.75 4.34 3.99 1xsbA21 ALA 7 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.29 1xsbA21 LEU 8 H -0.04 0.59 0.31 -0.55 8.37 8.68 1xsbA21 LEU 8 HA 0.03 0.15 0.84 -0.75 4.35 4.62 1xsbA21 LEU 8 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.52 1xsbA21 LEU 8 HB3 0.07 0.02 0.02 -0.04 1.64 1.71 1xsbA21 LEU 8 HG -0.00 0.04 -0.21 -0.04 1.64 1.42 1xsbA21 LEU 8 HD13 -0.04 -0.05 -0.12 -0.04 0.93 0.68 1xsbA21 LEU 8 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1xsbA21 ARG 9 H 0.02 0.15 0.18 -0.55 8.46 8.26 1xsbA21 ARG 9 HA -0.07 0.09 0.77 -0.75 4.34 4.38 1xsbA21 ARG 9 HB2 -0.05 0.03 0.10 -0.04 1.90 1.93 1xsbA21 ARG 9 HB3 -0.15 0.03 0.13 -0.04 1.80 1.76 1xsbA21 ARG 9 HG2 -0.08 0.01 -0.05 -0.04 1.67 1.50 1xsbA21 ARG 9 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.62 1xsbA21 ARG 9 HD2 -0.08 0.03 -0.10 -0.04 3.22 3.03 1xsbA21 ARG 9 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.04 1xsbA21 ALA 10 H -0.09 0.52 0.42 -0.55 8.40 8.71 1xsbA21 ALA 10 HA -0.09 0.06 0.97 -0.75 4.34 4.53 1xsbA21 ALA 10 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.21 1xsbA21 CYS 11 H -0.04 0.59 0.22 -0.55 8.50 8.72 1xsbA21 CYS 11 HA -0.11 0.01 0.97 -0.75 4.58 4.69 1xsbA21 CYS 11 HB2 0.03 -0.08 -0.04 -0.04 2.97 2.84 1xsbA21 CYS 11 HB3 0.17 0.01 -0.02 -0.04 2.97 3.09 1xsbA21 GLY 12 H -0.31 0.32 0.19 -0.55 8.43 8.08 1xsbA21 GLY 12 HA2 0.10 0.31 1.04 -0.51 4.01 4.96 1xsbA21 GLY 12 HA3 0.18 0.00 0.21 -0.51 4.01 3.90 1xsbA21 LEU 13 H 0.22 0.45 0.09 -0.55 8.37 8.59 1xsbA21 LEU 13 HA 0.36 0.07 1.02 -0.75 4.35 5.05 1xsbA21 LEU 13 HB2 0.14 0.09 0.02 -0.04 1.64 1.85 1xsbA21 LEU 13 HB3 0.15 -0.03 -0.10 -0.04 1.64 1.62 1xsbA21 LEU 13 HG 0.18 -0.06 -0.26 -0.04 1.64 1.46 1xsbA21 LEU 13 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.70 1xsbA21 LEU 13 HD23 0.29 -0.01 -0.12 -0.04 0.89 1.01 1xsbA21 ILE 14 H 0.33 0.23 0.08 -0.55 8.25 8.34 1xsbA21 ILE 14 HA 0.05 0.10 0.66 -0.75 4.18 4.24 1xsbA21 ILE 14 HB 0.09 0.00 -0.08 -0.04 1.89 1.87 1xsbA21 ILE 14 HG12 -0.38 0.05 -0.09 -0.04 1.49 1.02 1xsbA21 ILE 14 HG13 -0.37 -0.07 -0.17 -0.04 1.21 0.55 1xsbA21 ILE 14 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1xsbA21 ILE 14 HD13 -0.24 -0.01 -0.19 -0.04 0.88 0.41 1xsbA21 ILE 15 H 0.14 0.28 0.28 -0.55 8.25 8.41 1xsbA21 ILE 15 HA 0.21 0.08 0.72 -0.75 4.18 4.43 1xsbA21 ILE 15 HB 0.09 -0.05 0.20 -0.04 1.89 2.09 1xsbA21 ILE 15 HG12 0.11 -0.07 -0.20 -0.04 1.49 1.28 1xsbA21 ILE 15 HG13 0.13 0.07 -0.26 -0.04 1.21 1.11 1xsbA21 ILE 15 HG23 0.23 0.00 -0.21 -0.04 0.93 0.92 1xsbA21 ILE 15 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1xsbA21 PHE 16 H -0.09 1.40 0.56 -0.55 8.34 9.66 1xsbA21 PHE 16 HA -0.02 0.32 1.11 -0.75 4.62 5.28 1xsbA21 PHE 16 HB2 -0.44 0.00 -0.10 -0.04 3.15 2.57 1xsbA21 PHE 16 HB3 0.24 -0.06 -0.25 -0.04 3.06 2.95 1xsbA21 PHE 16 HD2 0.04 -0.03 -0.17 -0.04 7.28 7.08 1xsbA21 PHE 16 HE2 0.04 -0.01 -0.32 -0.04 7.38 7.05 1xsbA21 PHE 16 HZ 0.06 0.00 -0.14 -0.04 7.32 7.20 1xsbA21 ARG 17 H 0.22 0.66 0.28 -0.55 8.46 9.07 1xsbA21 ARG 17 HA -0.18 0.03 0.65 -0.75 4.34 4.09 1xsbA21 ARG 17 HB2 -0.38 -0.01 0.05 -0.04 1.90 1.51 1xsbA21 ARG 17 HB3 -0.12 -0.08 0.13 -0.04 1.80 1.69 1xsbA21 ARG 17 HG2 -0.19 0.06 -0.32 -0.04 1.67 1.18 1xsbA21 ARG 17 HG3 -0.23 0.11 -0.04 -0.04 1.67 1.47 1xsbA21 ARG 17 HD2 -0.25 -0.08 -0.05 -0.04 3.22 2.80 1xsbA21 ARG 17 HD3 -0.55 0.07 -0.00 -0.04 3.22 2.69 1xsbA21 ARG 18 H -0.13 0.15 0.20 -0.55 8.46 8.12 1xsbA21 ARG 18 HA 0.08 0.12 0.71 -0.75 4.34 4.50 1xsbA21 ARG 18 HB2 0.22 0.01 0.02 -0.04 1.90 2.11 1xsbA21 ARG 18 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 1xsbA21 ARG 18 HG2 0.05 0.11 -0.17 -0.04 1.67 1.62 1xsbA21 ARG 18 HG3 0.14 -0.02 -0.05 -0.04 1.67 1.70 1xsbA21 ARG 18 HD2 0.25 -0.04 -0.06 -0.04 3.22 3.32 1xsbA21 ARG 18 HD3 0.08 -0.02 -0.06 -0.04 3.22 3.18 1xsbA21 CYS 19 H -0.01 0.25 0.08 -0.55 8.50 8.28 1xsbA21 CYS 19 HA -0.08 0.09 0.84 -0.75 4.58 4.68 1xsbA21 CYS 19 HB2 -0.06 0.36 0.16 -0.04 2.97 3.39 1xsbA21 CYS 19 HB3 -0.06 0.06 -0.06 -0.04 2.97 2.87 1xsbA21 LEU 20 H -0.05 0.12 0.15 -0.55 8.37 8.04 1xsbA21 LEU 20 HA -0.01 0.09 0.37 -0.75 4.35 4.04 1xsbA21 LEU 20 HB2 -0.03 -0.05 0.10 -0.04 1.64 1.62 1xsbA21 LEU 20 HB3 -0.02 0.01 0.07 -0.04 1.64 1.65 1xsbA21 LEU 20 HG -0.04 -0.02 0.16 -0.04 1.64 1.70 1xsbA21 LEU 20 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1xsbA21 LEU 20 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 1xsbA21 ILE 21 H -0.04 0.05 -0.12 -0.55 8.25 7.60 1xsbA21 ILE 21 HA -0.02 0.23 0.75 -0.75 4.18 4.39 1xsbA21 ILE 21 HB -0.02 0.05 0.03 -0.04 1.89 1.90 1xsbA21 ILE 21 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.30 1xsbA21 ILE 21 HG13 -0.03 -0.08 0.06 -0.04 1.21 1.11 1xsbA21 ILE 21 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1xsbA21 ILE 21 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1xsbA21 PRO 22 HA -0.02 0.13 0.30 -0.51 4.44 4.34 1xsbA21 PRO 22 HB2 -0.01 -0.14 0.17 -0.04 2.28 2.25 1xsbA21 PRO 22 HB3 -0.00 0.17 0.05 -0.04 2.02 2.19 1xsbA21 PRO 22 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 1xsbA21 PRO 22 HG3 -0.00 0.11 0.04 -0.04 2.03 2.14 1xsbA21 PRO 22 HD2 -0.01 0.08 0.11 -0.04 3.68 3.81 1xsbA21 PRO 22 HD3 -0.01 0.24 0.18 -0.04 3.65 4.01 1xsbA21 LYS 23 H -0.02 0.19 0.09 -0.55 8.42 8.12 1xsbA21 LYS 23 HA -0.01 0.08 0.37 -0.75 4.32 4.00 1xsbA21 LYS 23 HB2 -0.02 0.19 0.68 -0.04 1.87 2.68 1xsbA21 LYS 23 HB3 -0.02 0.01 0.17 -0.04 1.79 1.92 1xsbA21 LYS 23 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1xsbA21 LYS 23 HG3 -0.01 -0.03 -0.70 -0.04 1.46 0.67 1xsbA21 LYS 23 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 1xsbA21 LYS 23 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 1xsbA21 LYS 23 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1xsbA21 LYS 23 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1xsbA21 VAL 24 H -0.03 0.32 0.10 -0.55 8.24 8.08 1xsbA21 VAL 24 HA -0.02 0.09 0.42 -0.75 4.13 3.87 1xsbA21 VAL 24 HB -0.04 0.02 0.08 -0.04 2.12 2.14 1xsbA21 VAL 24 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 1xsbA21 VAL 24 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 1xsbA21 ASP 25 H -0.05 0.17 -0.48 -0.55 8.40 7.50 1xsbA21 ASP 25 HA -0.07 0.21 0.64 -0.75 4.63 4.66 1xsbA21 ASP 25 HB2 -0.08 0.16 -0.00 -0.04 2.71 2.75 1xsbA21 ASP 25 HB3 -0.11 0.05 0.05 -0.04 2.70 2.65 1xsbA21 ASN 26 H -0.03 0.50 -0.93 -0.55 8.53 7.53 1xsbA21 ASN 26 HA -0.01 -0.26 0.39 -0.75 4.76 4.12 1xsbA21 ASN 26 HB2 -0.01 0.00 0.03 -0.04 2.88 2.86 1xsbA21 ASN 26 HB3 -0.01 0.23 0.17 -0.04 2.79 3.14 1xsbA21 ASN 26 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 1xsbA21 ASN 26 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1xsbA21 ASN 27 H -0.02 0.03 -0.52 -0.55 8.53 7.48 1xsbA21 ASN 27 HA -0.01 -0.09 0.37 -0.75 4.76 4.27 1xsbA21 ASN 27 HB2 -0.02 0.12 -0.13 -0.04 2.88 2.81 1xsbA21 ASN 27 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 1xsbA21 ASN 27 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1xsbA21 ASN 27 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 1xsbA21 ALA 28 H -0.02 1.06 -0.74 -0.55 8.40 8.15 1xsbA21 ALA 28 HA -0.02 -0.07 0.19 -0.75 4.34 3.69 1xsbA21 ALA 28 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1xsbA21 ILE 29 H 0.04 0.55 0.58 -0.55 8.25 8.87 1xsbA21 ILE 29 HA -0.01 0.43 1.03 -0.75 4.18 4.88 1xsbA21 ILE 29 HB 0.15 -0.05 0.15 -0.04 1.89 2.09 1xsbA21 ILE 29 HG12 0.15 0.03 -0.12 -0.04 1.49 1.51 1xsbA21 ILE 29 HG13 0.06 -0.08 -0.24 -0.04 1.21 0.92 1xsbA21 ILE 29 HG23 -0.29 -0.01 -0.21 -0.04 0.93 0.37 1xsbA21 ILE 29 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 1xsbA21 GLU 30 H -0.06 0.47 0.25 -0.55 8.60 8.72 1xsbA21 GLU 30 HA -0.04 0.21 0.96 -0.75 4.29 4.67 1xsbA21 GLU 30 HB2 0.25 -0.05 -0.03 -0.04 2.09 2.22 1xsbA21 GLU 30 HB3 0.36 0.00 -0.09 -0.04 1.99 2.23 1xsbA21 GLU 30 HG2 0.09 -0.02 -0.32 -0.04 2.34 2.05 1xsbA21 GLU 30 HG3 0.04 0.01 -0.57 -0.04 2.34 1.77 1xsbA21 PHE 31 H 0.22 0.41 0.28 -0.55 8.34 8.70 1xsbA21 PHE 31 HA 0.21 0.34 1.18 -0.75 4.62 5.60 1xsbA21 PHE 31 HB2 -0.01 -0.08 0.01 -0.04 3.15 3.03 1xsbA21 PHE 31 HB3 -0.00 0.07 0.07 -0.04 3.06 3.15 1xsbA21 PHE 31 HD2 0.10 0.10 -0.22 -0.04 7.28 7.23 1xsbA21 PHE 31 HE2 0.02 -0.07 -0.13 -0.04 7.38 7.15 1xsbA21 PHE 31 HZ 0.09 -0.02 -0.05 -0.04 7.32 7.30 1xsbA21 LEU 32 H -0.04 0.36 0.20 -0.55 8.37 8.33 1xsbA21 LEU 32 HA -1.54 0.11 0.62 -0.75 4.35 2.78 1xsbA21 LEU 32 HB2 -0.76 -0.01 0.02 -0.04 1.64 0.85 1xsbA21 LEU 32 HB3 -0.21 -0.06 0.19 -0.04 1.64 1.51 1xsbA21 LEU 32 HG -0.27 -0.02 -0.37 -0.04 1.64 0.94 1xsbA21 LEU 32 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.11 1xsbA21 LEU 32 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 1xsbA21 LEU 33 H -0.40 0.34 0.28 -0.55 8.37 8.03 1xsbA21 LEU 33 HA -0.01 0.15 0.80 -0.75 4.35 4.54 1xsbA21 LEU 33 HB2 -0.08 0.10 0.11 -0.04 1.64 1.73 1xsbA21 LEU 33 HB3 0.29 -0.02 -0.12 -0.04 1.64 1.75 1xsbA21 LEU 33 HG -0.03 0.06 -0.57 -0.04 1.64 1.06 1xsbA21 LEU 33 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.73 1xsbA21 LEU 33 HD23 0.08 0.01 -0.24 -0.04 0.89 0.70 1xsbA21 LEU 34 H 0.01 0.32 0.10 -0.55 8.37 8.26 1xsbA21 LEU 34 HA 0.12 0.12 0.96 -0.75 4.35 4.80 1xsbA21 LEU 34 HB2 -0.83 0.05 0.07 -0.04 1.64 0.89 1xsbA21 LEU 34 HB3 -0.57 0.03 0.05 -0.04 1.64 1.11 1xsbA21 LEU 34 HG -0.21 -0.08 -0.09 -0.04 1.64 1.22 1xsbA21 LEU 34 HD13 -0.42 0.07 -0.00 -0.04 0.93 0.53 1xsbA21 LEU 34 HD23 -0.11 0.00 -0.23 -0.04 0.89 0.50 1xsbA21 GLN 35 H 0.01 0.97 0.50 -0.55 8.47 9.41 1xsbA21 GLN 35 HA -1.45 0.10 0.52 -0.75 4.36 2.78 1xsbA21 GLN 35 HB2 -0.70 0.11 0.12 -0.04 2.15 1.64 1xsbA21 GLN 35 HB3 -0.25 -0.42 0.30 -0.04 2.02 1.61 1xsbA21 GLN 35 HG2 -0.44 -0.36 0.04 -0.04 2.40 1.59 1xsbA21 GLN 35 HG3 -1.33 0.14 0.05 -0.04 2.39 1.20 1xsbA21 GLN 35 HE21 -0.13 0.03 -0.03 -0.04 6.97 6.80 1xsbA21 GLN 35 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 1xsbA21 ALA 36 H -0.61 0.25 0.11 -0.55 8.40 7.60 1xsbA21 ALA 36 HA -0.34 0.14 0.53 -0.75 4.34 3.92 1xsbA21 ALA 36 HB3 -0.25 0.10 0.16 -0.04 1.41 1.38 1xsbA21 SER 37 H -0.21 -0.07 -0.43 -0.55 8.46 7.20 1xsbA21 SER 37 HA -0.05 -0.09 0.35 -0.75 4.49 3.94 1xsbA21 SER 37 HB2 -0.04 -0.07 -0.06 -0.04 3.95 3.74 1xsbA21 SER 37 HB3 -0.13 0.11 -0.50 -0.04 3.93 3.37 1xsbA21 ASP 38 H -0.10 0.76 -0.50 -0.55 8.40 8.02 1xsbA21 ASP 38 HA 0.03 0.17 0.69 -0.75 4.63 4.77 1xsbA21 ASP 38 HB2 -0.04 -0.14 0.16 -0.04 2.71 2.65 1xsbA21 ASP 38 HB3 -0.00 0.08 -0.14 -0.04 2.70 2.59 1xsbA21 GLY 39 H -0.20 0.14 0.15 -0.55 8.43 7.97 1xsbA21 GLY 39 HA2 -0.16 0.06 0.35 -0.51 4.01 3.76 1xsbA21 GLY 39 HA3 -0.14 0.10 0.63 -0.51 4.01 4.09 1xsbA21 ILE 40 H -0.14 0.15 0.19 -0.55 8.25 7.90 1xsbA21 ILE 40 HA -0.05 0.11 0.37 -0.75 4.18 3.85 1xsbA21 ILE 40 HB -0.06 0.00 0.14 -0.04 1.89 1.94 1xsbA21 ILE 40 HG12 0.11 0.03 -0.00 -0.04 1.49 1.59 1xsbA21 ILE 40 HG13 0.04 0.04 0.12 -0.04 1.21 1.37 1xsbA21 ILE 40 HG23 -0.11 -0.07 0.00 -0.04 0.93 0.72 1xsbA21 ILE 40 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 1xsbA21 HIS 41 H -0.25 0.09 -1.06 -0.55 8.41 6.65 1xsbA21 HIS 41 HA -0.12 -0.03 0.12 -0.75 4.63 3.85 1xsbA21 HIS 41 HB2 0.05 0.22 0.06 -0.04 3.26 3.55 1xsbA21 HIS 41 HB3 -0.08 -0.09 0.09 -0.04 3.20 3.08 1xsbA21 HIS 41 HD2 -0.08 -0.06 -0.38 -0.04 6.97 6.41 1xsbA21 HIS 41 HE1 0.01 -0.08 -0.03 -0.04 7.75 7.60 1xsbA21 HIS 42 H 0.65 -0.09 -0.30 -0.55 8.41 8.12 1xsbA21 HIS 42 HA 0.24 0.18 0.49 -0.75 4.63 4.79 1xsbA21 HIS 42 HB2 0.37 0.05 0.08 -0.04 3.26 3.71 1xsbA21 HIS 42 HB3 0.28 -0.02 0.04 -0.04 3.20 3.45 1xsbA21 HIS 42 HD2 -0.15 0.01 -0.12 -0.04 6.97 6.66 1xsbA21 HIS 42 HE1 -0.08 0.05 0.06 -0.04 7.75 7.74 1xsbA21 TRP 43 H 0.53 0.28 0.13 -0.55 7.97 8.37 1xsbA21 TRP 43 HA -0.07 0.30 0.88 -0.75 4.62 4.98 1xsbA21 TRP 43 HB2 0.01 -0.06 -0.11 -0.04 3.23 3.03 1xsbA21 TRP 43 HB3 -0.03 -0.02 -0.12 -0.04 3.23 3.02 1xsbA21 TRP 43 HD1 0.07 0.04 0.10 -0.04 7.22 7.40 1xsbA21 TRP 43 HE1 0.06 0.04 0.01 -0.04 10.20 10.27 1xsbA21 TRP 43 HE3 -0.02 -0.00 -0.57 -0.04 7.59 6.95 1xsbA21 TRP 43 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.35 1xsbA21 TRP 43 HZ3 -0.02 -0.03 -0.32 -0.04 7.13 6.72 1xsbA21 TRP 43 HH2 -0.02 -0.01 -0.18 -0.04 7.19 6.94 1xsbA21 THR 44 H 0.04 0.45 0.22 -0.55 8.28 8.45 1xsbA21 THR 44 HA 0.04 0.10 0.68 -0.75 4.39 4.45 1xsbA21 THR 44 HB 0.03 0.00 0.02 -0.04 4.32 4.33 1xsbA21 THR 44 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.80 1xsbA21 PRO 45 HA -0.04 0.17 0.47 -0.51 4.44 4.53 1xsbA21 PRO 45 HB2 0.09 0.03 -0.18 -0.04 2.28 2.17 1xsbA21 PRO 45 HB3 -0.04 0.06 0.13 -0.04 2.02 2.12 1xsbA21 PRO 45 HG2 -0.10 -0.03 -0.10 -0.04 2.03 1.76 1xsbA21 PRO 45 HG3 -0.38 0.01 -0.03 -0.04 2.03 1.58 1xsbA21 PRO 45 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 1xsbA21 PRO 45 HD3 -0.09 0.16 0.13 -0.04 3.65 3.81 1xsbA21 PRO 46 HA -0.04 0.07 0.36 -0.51 4.44 4.32 1xsbA21 PRO 46 HB2 0.03 -0.03 -0.09 -0.04 2.28 2.14 1xsbA21 PRO 46 HB3 -0.05 0.11 0.01 -0.04 2.02 2.04 1xsbA21 PRO 46 HG2 0.04 -0.04 0.17 -0.04 2.03 2.16 1xsbA21 PRO 46 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 1xsbA21 PRO 46 HD2 0.00 0.16 0.29 -0.04 3.68 4.09 1xsbA21 PRO 46 HD3 -0.09 0.15 0.16 -0.04 3.65 3.82 1xsbA21 LYS 47 H 0.10 0.17 0.24 -0.55 8.42 8.37 1xsbA21 LYS 47 HA 0.10 0.04 0.71 -0.75 4.32 4.41 1xsbA21 LYS 47 HB2 0.09 -0.01 0.02 -0.04 1.87 1.93 1xsbA21 LYS 47 HB3 0.06 -0.04 -0.06 -0.04 1.79 1.71 1xsbA21 LYS 47 HG2 0.26 -0.09 -0.19 -0.04 1.46 1.40 1xsbA21 LYS 47 HG3 0.15 0.35 -0.03 -0.04 1.46 1.90 1xsbA21 LYS 47 HD2 0.12 -0.01 -0.07 -0.04 1.69 1.69 1xsbA21 LYS 47 HD3 0.15 -0.05 -0.10 -0.04 1.68 1.64 1xsbA21 LYS 47 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.99 1xsbA21 LYS 47 HE3 0.27 -0.06 -0.07 -0.04 2.99 3.09 1xsbA21 GLY 48 H 0.03 0.26 0.06 -0.55 8.43 8.23 1xsbA21 GLY 48 HA2 0.06 0.15 0.75 -0.51 4.01 4.46 1xsbA21 GLY 48 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 1xsbA21 HIS 49 H 0.12 0.17 0.15 -0.55 8.41 8.30 1xsbA21 HIS 49 HA -0.01 0.20 1.02 -0.75 4.63 5.09 1xsbA21 HIS 49 HB2 -0.00 0.00 0.02 -0.04 3.26 3.24 1xsbA21 HIS 49 HB3 0.00 -0.05 0.12 -0.04 3.20 3.24 1xsbA21 HIS 49 HD2 -0.02 -0.00 0.06 -0.04 6.97 6.96 1xsbA21 HIS 49 HE1 -0.00 -0.11 -0.06 -0.04 7.75 7.54 1xsbA21 VAL 50 H -0.48 0.29 0.11 -0.55 8.24 7.61 1xsbA21 VAL 50 HA -0.10 0.04 0.70 -0.75 4.13 4.01 1xsbA21 VAL 50 HB -0.08 0.02 -0.01 -0.04 2.12 2.01 1xsbA21 VAL 50 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.59 1xsbA21 VAL 50 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.52 1xsbA21 GLU 51 H -0.04 0.05 0.16 -0.55 8.60 8.22 1xsbA21 GLU 51 HA 0.09 0.21 0.61 -0.75 4.29 4.44 1xsbA21 GLU 51 HB2 0.07 0.08 0.10 -0.04 2.09 2.29 1xsbA21 GLU 51 HB3 0.03 0.00 0.13 -0.04 1.99 2.11 1xsbA21 GLU 51 HG2 0.00 -0.31 -0.46 -0.04 2.34 1.53 1xsbA21 GLU 51 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 1xsbA21 PRO 52 HA -0.00 0.11 0.37 -0.51 4.44 4.40 1xsbA21 PRO 52 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1xsbA21 PRO 52 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 1xsbA21 PRO 52 HG2 0.02 -0.00 0.10 -0.04 2.03 2.10 1xsbA21 PRO 52 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1xsbA21 PRO 52 HD2 0.06 0.07 0.25 -0.04 3.68 4.01 1xsbA21 PRO 52 HD3 0.08 0.21 0.22 -0.04 3.65 4.12 1xsbA21 GLY 53 H 0.01 0.06 -0.31 -0.55 8.43 7.63 1xsbA21 GLY 53 HA2 -0.00 0.22 0.75 -0.51 4.01 4.46 1xsbA21 GLY 53 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 1xsbA21 GLU 54 H -0.01 0.47 -0.51 -0.55 8.60 8.01 1xsbA21 GLU 54 HA -0.02 0.09 0.77 -0.75 4.29 4.38 1xsbA21 GLU 54 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.06 1xsbA21 GLU 54 HB3 -0.03 0.06 0.14 -0.04 1.99 2.12 1xsbA21 GLU 54 HG2 -0.03 0.14 -0.02 -0.04 2.34 2.39 1xsbA21 GLU 54 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.34 1xsbA21 ASP 55 H -0.03 0.06 0.12 -0.55 8.40 8.00 1xsbA21 ASP 55 HA -0.03 0.18 0.43 -0.75 4.63 4.45 1xsbA21 ASP 55 HB2 -0.05 0.13 0.11 -0.04 2.71 2.86 1xsbA21 ASP 55 HB3 -0.07 -0.17 0.04 -0.04 2.70 2.45 1xsbA21 ASP 56 H -0.03 0.15 0.14 -0.55 8.40 8.11 1xsbA21 ASP 56 HA 0.03 0.20 0.45 -0.75 4.63 4.56 1xsbA21 ASP 56 HB2 0.10 -0.11 0.17 -0.04 2.71 2.83 1xsbA21 ASP 56 HB3 0.35 0.07 0.00 -0.04 2.70 3.08 1xsbA21 LEU 57 H -0.33 0.13 0.05 -0.55 8.37 7.67 1xsbA21 LEU 57 HA -0.71 0.16 0.36 -0.75 4.35 3.41 1xsbA21 LEU 57 HB2 -1.49 0.08 0.08 -0.04 1.64 0.27 1xsbA21 LEU 57 HB3 -0.51 -0.04 0.07 -0.04 1.64 1.11 1xsbA21 LEU 57 HG -0.35 -0.06 -0.29 -0.04 1.64 0.90 1xsbA21 LEU 57 HD13 -0.73 0.01 -0.01 -0.04 0.93 0.16 1xsbA21 LEU 57 HD23 -0.51 0.02 -0.05 -0.04 0.89 0.31 1xsbA21 GLU 58 H -0.18 0.06 -0.34 -0.55 8.60 7.59 1xsbA21 GLU 58 HA -0.09 0.03 0.32 -0.75 4.29 3.80 1xsbA21 GLU 58 HB2 -0.07 -0.01 -0.01 -0.04 2.09 1.96 1xsbA21 GLU 58 HB3 -0.05 0.06 -0.02 -0.04 1.99 1.94 1xsbA21 GLU 58 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1xsbA21 GLU 58 HG3 -0.07 0.04 0.02 -0.04 2.34 2.29 1xsbA21 THR 59 H -0.05 0.32 -0.59 -0.55 8.28 7.41 1xsbA21 THR 59 HA -0.01 -0.01 0.33 -0.75 4.39 3.95 1xsbA21 THR 59 HB 0.00 0.20 0.07 -0.04 4.32 4.55 1xsbA21 THR 59 HG23 -0.02 0.03 -0.43 -0.04 1.22 0.75 1xsbA21 ALA 60 H 0.01 0.29 -0.36 -0.55 8.40 7.79 1xsbA21 ALA 60 HA 0.08 0.20 0.25 -0.75 4.34 4.11 1xsbA21 ALA 60 HB3 0.18 0.01 -0.19 -0.04 1.41 1.38 1xsbA21 LEU 61 H -0.03 0.63 -0.13 -0.55 8.37 8.29 1xsbA21 LEU 61 HA 0.01 0.00 0.37 -0.75 4.35 3.97 1xsbA21 LEU 61 HB2 -0.04 0.11 0.22 -0.04 1.64 1.89 1xsbA21 LEU 61 HB3 -0.03 -0.19 0.06 -0.04 1.64 1.44 1xsbA21 LEU 61 HG -0.11 0.30 -0.13 -0.04 1.64 1.66 1xsbA21 LEU 61 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1xsbA21 LEU 61 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1xsbA21 ARG 62 H -0.01 0.98 0.01 -0.55 8.46 8.89 1xsbA21 ARG 62 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 1xsbA21 ARG 62 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.89 1xsbA21 ARG 62 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1xsbA21 ARG 62 HG2 0.02 0.01 -0.16 -0.04 1.67 1.49 1xsbA21 ARG 62 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1xsbA21 ARG 62 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 1xsbA21 ARG 62 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1xsbA21 ALA 63 H 0.02 0.66 -0.23 -0.55 8.40 8.31 1xsbA21 ALA 63 HA 0.03 -0.03 0.40 -0.75 4.34 3.99 1xsbA21 ALA 63 HB3 0.05 0.11 -0.10 -0.04 1.41 1.42 1xsbA21 THR 64 H 0.03 0.59 -0.28 -0.55 8.28 8.08 1xsbA21 THR 64 HA 0.03 -0.01 0.40 -0.75 4.39 4.06 1xsbA21 THR 64 HB 0.03 0.06 0.25 -0.04 4.32 4.62 1xsbA21 THR 64 HG23 0.04 -0.06 -0.09 -0.04 1.22 1.08 1xsbA21 GLN 65 H 0.01 0.41 -0.16 -0.55 8.47 8.18 1xsbA21 GLN 65 HA 0.00 -0.16 0.44 -0.75 4.36 3.89 1xsbA21 GLN 65 HB2 0.00 -0.07 -0.61 -0.04 2.15 1.44 1xsbA21 GLN 65 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 1xsbA21 GLN 65 HG2 0.01 0.09 -0.31 -0.04 2.40 2.15 1xsbA21 GLN 65 HG3 0.00 -0.02 -0.29 -0.04 2.39 2.05 1xsbA21 GLN 65 HE21 0.00 0.03 -0.09 -0.04 6.97 6.88 1xsbA21 GLN 65 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 1xsbA21 GLU 66 H 0.01 0.60 -0.05 -0.55 8.60 8.61 1xsbA21 GLU 66 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1xsbA21 GLU 66 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 1xsbA21 GLU 66 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1xsbA21 GLU 66 HG2 0.02 0.10 0.12 -0.04 2.34 2.54 1xsbA21 GLU 66 HG3 0.02 -0.08 -0.03 -0.04 2.34 2.21 1xsbA21 GLU 67 H 0.01 0.59 -0.21 -0.55 8.60 8.45 1xsbA21 GLU 67 HA 0.02 0.03 0.84 -0.75 4.29 4.42 1xsbA21 GLU 67 HB2 -0.01 0.14 0.08 -0.04 2.09 2.26 1xsbA21 GLU 67 HB3 -0.01 -0.08 0.17 -0.04 1.99 2.03 1xsbA21 GLU 67 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.24 1xsbA21 GLU 67 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.25 1xsbA21 ALA 68 H -0.02 -0.15 -0.35 -0.55 8.40 7.34 1xsbA21 ALA 68 HA -0.09 0.15 0.77 -0.75 4.34 4.42 1xsbA21 ALA 68 HB3 -0.06 -0.09 0.07 -0.04 1.41 1.29 1xsbA21 GLY 69 H -0.01 0.14 0.32 -0.55 8.43 8.33 1xsbA21 GLY 69 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1xsbA21 GLY 69 HA3 -0.01 0.03 0.62 -0.51 4.01 4.13 1xsbA21 ILE 70 H -0.01 0.23 -0.39 -0.55 8.25 7.53 1xsbA21 ILE 70 HA 0.01 0.12 0.81 -0.75 4.18 4.36 1xsbA21 ILE 70 HB 0.03 -0.03 -0.10 -0.04 1.89 1.75 1xsbA21 ILE 70 HG12 0.03 0.05 -0.16 -0.04 1.49 1.37 1xsbA21 ILE 70 HG13 0.00 0.07 -0.31 -0.04 1.21 0.94 1xsbA21 ILE 70 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1xsbA21 ILE 70 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 1xsbA21 GLU 71 H 0.00 0.17 0.10 -0.55 8.60 8.33 1xsbA21 GLU 71 HA 0.01 0.33 0.86 -0.75 4.29 4.74 1xsbA21 GLU 71 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.07 1xsbA21 GLU 71 HB3 0.00 0.11 -0.10 -0.04 1.99 1.96 1xsbA21 GLU 71 HG2 -0.00 0.10 0.04 -0.04 2.34 2.43 1xsbA21 GLU 71 HG3 -0.01 -0.37 -0.18 -0.04 2.34 1.74 1xsbA21 ALA 72 H -0.01 0.20 0.11 -0.55 8.40 8.15 1xsbA21 ALA 72 HA -0.00 0.08 0.26 -0.75 4.34 3.92 1xsbA21 ALA 72 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1xsbA21 GLY 73 H -0.01 -0.02 -0.43 -0.55 8.43 7.43 1xsbA21 GLY 73 HA2 -0.01 0.10 0.40 -0.51 4.01 3.98 1xsbA21 GLY 73 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.73 1xsbA21 GLN 74 H -0.00 0.59 -0.36 -0.55 8.47 8.15 1xsbA21 GLN 74 HA -0.01 0.15 0.87 -0.75 4.36 4.62 1xsbA21 GLN 74 HB2 0.00 -0.15 0.17 -0.04 2.15 2.13 1xsbA21 GLN 74 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 1xsbA21 GLN 74 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 1xsbA21 GLN 74 HG3 -0.00 -0.11 -0.11 -0.04 2.39 2.12 1xsbA21 GLN 74 HE21 -0.01 -0.08 0.06 -0.04 6.97 6.91 1xsbA21 GLN 74 HE22 -0.01 0.12 0.07 -0.04 7.69 7.83 1xsbA21 LEU 75 H -0.00 0.28 -0.08 -0.55 8.37 8.02 1xsbA21 LEU 75 HA -0.03 0.25 1.00 -0.75 4.35 4.82 1xsbA21 LEU 75 HB2 0.00 -0.12 -0.23 -0.04 1.64 1.25 1xsbA21 LEU 75 HB3 -0.01 -0.04 -0.53 -0.04 1.64 1.03 1xsbA21 LEU 75 HG 0.01 0.06 -0.46 -0.04 1.64 1.21 1xsbA21 LEU 75 HD13 0.02 -0.06 -0.54 -0.04 0.93 0.31 1xsbA21 LEU 75 HD23 0.05 0.02 -0.38 -0.04 0.89 0.54 1xsbA21 THR 76 H -0.05 0.11 0.19 -0.55 8.28 7.98 1xsbA21 THR 76 HA 0.01 0.18 0.95 -0.75 4.39 4.77 1xsbA21 THR 76 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 1xsbA21 THR 76 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1xsbA21 ILE 77 H 0.03 0.14 0.08 -0.55 8.25 7.95 1xsbA21 ILE 77 HA 0.15 0.23 0.68 -0.75 4.18 4.48 1xsbA21 ILE 77 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 1xsbA21 ILE 77 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 1xsbA21 ILE 77 HG13 -0.07 -0.06 -0.04 -0.04 1.21 1.00 1xsbA21 ILE 77 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1xsbA21 ILE 77 HD13 0.06 0.02 -0.21 -0.04 0.88 0.71 1xsbA21 ILE 78 H 0.26 0.82 0.37 -0.55 8.25 9.15 1xsbA21 ILE 78 HA 0.17 0.07 0.66 -0.75 4.18 4.33 1xsbA21 ILE 78 HB 0.27 0.08 0.15 -0.04 1.89 2.34 1xsbA21 ILE 78 HG12 0.24 0.00 -0.04 -0.04 1.49 1.65 1xsbA21 ILE 78 HG13 0.22 -0.02 0.03 -0.04 1.21 1.40 1xsbA21 ILE 78 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 1xsbA21 ILE 78 HD13 0.35 0.02 -0.19 -0.04 0.88 1.02 1xsbA21 GLU 79 H 0.15 0.16 0.19 -0.55 8.60 8.56 1xsbA21 GLU 79 HA 0.17 0.15 0.82 -0.75 4.29 4.68 1xsbA21 GLU 79 HB2 0.11 0.02 0.09 -0.04 2.09 2.27 1xsbA21 GLU 79 HB3 0.10 -0.02 0.05 -0.04 1.99 2.08 1xsbA21 GLU 79 HG2 0.07 -0.00 -0.10 -0.04 2.34 2.27 1xsbA21 GLU 79 HG3 0.08 0.08 -0.08 -0.04 2.34 2.38 1xsbA21 GLY 80 H 0.10 0.16 0.08 -0.55 8.43 8.22 1xsbA21 GLY 80 HA2 0.06 -0.01 0.33 -0.51 4.01 3.89 1xsbA21 GLY 80 HA3 0.16 0.23 0.77 -0.51 4.01 4.66 1xsbA21 PHE 81 H -0.12 0.13 -0.45 -0.55 8.34 7.35 1xsbA21 PHE 81 HA -0.49 0.19 0.88 -0.75 4.62 4.45 1xsbA21 PHE 81 HB2 -1.29 0.05 -0.09 -0.04 3.15 1.78 1xsbA21 PHE 81 HB3 -0.34 -0.04 0.06 -0.04 3.06 2.69 1xsbA21 PHE 81 HD2 -0.18 -0.01 -0.19 -0.04 7.28 6.86 1xsbA21 PHE 81 HE2 -0.06 0.05 -0.23 -0.04 7.38 7.10 1xsbA21 PHE 81 HZ -0.06 -0.01 -0.12 -0.04 7.32 7.09 1xsbA21 LYS 82 H -0.86 0.27 0.11 -0.55 8.42 7.38 1xsbA21 LYS 82 HA -0.55 0.18 0.69 -0.75 4.32 3.89 1xsbA21 LYS 82 HB2 -0.14 -0.02 -0.38 -0.04 1.87 1.29 1xsbA21 LYS 82 HB3 -0.25 -0.01 -0.03 -0.04 1.79 1.45 1xsbA21 LYS 82 HG2 -0.64 -0.04 -0.06 -0.04 1.46 0.67 1xsbA21 LYS 82 HG3 -0.91 0.06 0.05 -0.04 1.46 0.62 1xsbA21 LYS 82 HD2 0.27 -0.06 -0.06 -0.04 1.69 1.80 1xsbA21 LYS 82 HD3 0.15 -0.01 -0.07 -0.04 1.68 1.71 1xsbA21 LYS 82 HE2 -0.18 0.01 -0.16 -0.04 2.99 2.62 1xsbA21 LYS 82 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1xsbA21 ARG 83 H -0.45 0.33 0.22 -0.55 8.46 8.01 1xsbA21 ARG 83 HA -0.25 0.08 0.62 -0.75 4.34 4.04 1xsbA21 ARG 83 HB2 -0.40 0.11 -0.14 -0.04 1.90 1.43 1xsbA21 ARG 83 HB3 -0.14 -0.03 -0.03 -0.04 1.80 1.56 1xsbA21 ARG 83 HG2 -0.04 0.04 -0.24 -0.04 1.67 1.39 1xsbA21 ARG 83 HG3 -0.11 -0.00 0.11 -0.04 1.67 1.63 1xsbA21 ARG 83 HD2 -0.08 0.02 -0.03 -0.04 3.22 3.08 1xsbA21 ARG 83 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.08 1xsbA21 GLU 84 H -0.12 0.18 0.18 -0.55 8.60 8.30 1xsbA21 GLU 84 HA -0.12 0.42 1.38 -0.75 4.29 5.21 1xsbA21 GLU 84 HB2 -0.12 -0.06 -0.35 -0.04 2.09 1.52 1xsbA21 GLU 84 HB3 -0.19 -0.09 -0.25 -0.04 1.99 1.42 1xsbA21 GLU 84 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.19 1xsbA21 GLU 84 HG3 -0.09 0.01 -0.11 -0.04 2.34 2.11 1xsbA21 LEU 85 H 0.01 0.59 0.37 -0.55 8.37 8.80 1xsbA21 LEU 85 HA 0.11 0.13 0.86 -0.75 4.35 4.70 1xsbA21 LEU 85 HB2 0.35 -0.01 0.17 -0.04 1.64 2.10 1xsbA21 LEU 85 HB3 0.31 -0.03 0.02 -0.04 1.64 1.91 1xsbA21 LEU 85 HG 0.42 0.05 0.00 -0.04 1.64 2.08 1xsbA21 LEU 85 HD13 0.16 0.03 -0.18 -0.04 0.93 0.91 1xsbA21 LEU 85 HD23 0.12 -0.00 -0.30 -0.04 0.89 0.67 1xsbA21 ASN 86 H 0.09 0.21 0.19 -0.55 8.53 8.47 1xsbA21 ASN 86 HA -0.15 0.46 0.99 -0.75 4.76 5.30 1xsbA21 ASN 86 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1xsbA21 ASN 86 HB3 -0.05 -0.00 -0.09 -0.04 2.79 2.61 1xsbA21 ASN 86 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.89 1xsbA21 ASN 86 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 1xsbA21 TYR 87 H -0.46 0.39 0.25 -0.55 8.29 7.91 1xsbA21 TYR 87 HA 0.01 0.10 0.50 -0.75 4.56 4.42 1xsbA21 TYR 87 HB2 0.03 0.00 -0.04 -0.04 3.06 3.01 1xsbA21 TYR 87 HB3 0.03 0.15 -0.13 -0.04 2.98 2.98 1xsbA21 TYR 87 HD2 0.01 -0.05 -0.48 -0.04 7.15 6.60 1xsbA21 TYR 87 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1xsbA21 VAL 88 H 0.15 0.24 0.03 -0.55 8.24 8.11 1xsbA21 VAL 88 HA 0.02 0.36 0.73 -0.75 4.13 4.49 1xsbA21 VAL 88 HB 0.01 -0.03 -0.22 -0.04 2.12 1.84 1xsbA21 VAL 88 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 1xsbA21 VAL 88 HG23 0.02 -0.02 -0.49 -0.04 0.95 0.42 1xsbA21 ALA 89 H 0.16 0.24 0.02 -0.55 8.40 8.27 1xsbA21 ALA 89 HA 0.12 0.14 0.48 -0.75 4.34 4.32 1xsbA21 ALA 89 HB3 0.13 -0.02 0.13 -0.04 1.41 1.61 1xsbA21 ARG 90 H 0.05 0.09 0.11 -0.55 8.46 8.15 1xsbA21 ARG 90 HA 0.02 0.09 0.39 -0.75 4.34 4.08 1xsbA21 ARG 90 HB2 0.01 0.07 0.03 -0.04 1.90 1.97 1xsbA21 ARG 90 HB3 0.01 0.00 0.14 -0.04 1.80 1.91 1xsbA21 ARG 90 HG2 0.02 -0.16 0.15 -0.04 1.67 1.64 1xsbA21 ARG 90 HG3 0.01 0.10 -0.06 -0.04 1.67 1.67 1xsbA21 ARG 90 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 1xsbA21 ARG 90 HD3 0.01 0.01 0.04 -0.04 3.22 3.23 1xsbA21 ASN 91 H 0.02 -0.17 -0.11 -0.55 8.53 7.72 1xsbA21 ASN 91 HA 0.02 0.13 0.19 -0.75 4.76 4.34 1xsbA21 ASN 91 HB2 0.01 0.25 -0.19 -0.04 2.88 2.90 1xsbA21 ASN 91 HB3 0.00 -0.05 -0.11 -0.04 2.79 2.60 1xsbA21 ASN 91 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 1xsbA21 ASN 91 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1xsbA21 LYS 92 H 0.01 -0.12 -0.01 -0.55 8.42 7.75 1xsbA21 LYS 92 HA -0.01 0.27 0.81 -0.75 4.32 4.64 1xsbA21 LYS 92 HB2 -0.01 -0.08 -0.17 -0.04 1.87 1.57 1xsbA21 LYS 92 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1xsbA21 LYS 92 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1xsbA21 LYS 92 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1xsbA21 LYS 92 HD2 -0.01 0.23 0.16 -0.04 1.69 2.04 1xsbA21 LYS 92 HD3 -0.01 -0.08 -0.14 -0.04 1.68 1.42 1xsbA21 LYS 92 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1xsbA21 LYS 92 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1xsbA21 PRO 93 HA -0.08 0.13 0.15 -0.51 4.44 4.13 1xsbA21 PRO 93 HB2 -0.06 0.03 -0.10 -0.04 2.28 2.12 1xsbA21 PRO 93 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.91 1xsbA21 PRO 93 HG2 -0.03 -0.07 0.21 -0.04 2.03 2.10 1xsbA21 PRO 93 HG3 -0.02 0.08 0.06 -0.04 2.03 2.12 1xsbA21 PRO 93 HD2 -0.02 0.13 0.24 -0.04 3.68 3.98 1xsbA21 PRO 93 HD3 -0.01 0.20 0.09 -0.04 3.65 3.89 1xsbA21 LYS 94 H -0.34 0.58 0.38 -0.55 8.42 8.50 1xsbA21 LYS 94 HA -0.13 0.27 1.07 -0.75 4.32 4.78 1xsbA21 LYS 94 HB2 -0.44 -0.03 0.19 -0.04 1.87 1.55 1xsbA21 LYS 94 HB3 -0.18 0.04 -0.09 -0.04 1.79 1.52 1xsbA21 LYS 94 HG2 -0.07 0.03 -0.12 -0.04 1.46 1.26 1xsbA21 LYS 94 HG3 -0.12 0.05 -0.27 -0.04 1.46 1.08 1xsbA21 LYS 94 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1xsbA21 LYS 94 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 1xsbA21 LYS 94 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1xsbA21 LYS 94 HE3 -0.04 0.06 -0.15 -0.04 2.99 2.82 1xsbA21 THR 95 H -0.11 0.55 0.26 -0.55 8.28 8.42 1xsbA21 THR 95 HA -0.13 0.14 0.70 -0.75 4.39 4.34 1xsbA21 THR 95 HB -0.08 0.03 0.18 -0.04 4.32 4.41 1xsbA21 THR 95 HG23 -0.09 -0.02 -0.20 -0.04 1.22 0.87 1xsbA21 VAL 96 H -0.12 0.54 0.19 -0.55 8.24 8.30 1xsbA21 VAL 96 HA -0.21 0.36 0.92 -0.75 4.13 4.45 1xsbA21 VAL 96 HB -0.08 -0.12 0.20 -0.04 2.12 2.09 1xsbA21 VAL 96 HG13 -0.74 -0.01 -0.21 -0.04 0.97 -0.04 1xsbA21 VAL 96 HG23 -0.09 0.07 -0.21 -0.04 0.95 0.68 1xsbA21 ILE 97 H -0.25 0.46 0.34 -0.55 8.25 8.25 1xsbA21 ILE 97 HA -0.37 0.16 0.83 -0.75 4.18 4.05 1xsbA21 ILE 97 HB -0.14 -0.02 0.15 -0.04 1.89 1.83 1xsbA21 ILE 97 HG12 -0.17 -0.06 -0.26 -0.04 1.49 0.97 1xsbA21 ILE 97 HG13 -0.05 0.02 -0.02 -0.04 1.21 1.11 1xsbA21 ILE 97 HG23 -1.29 -0.01 -0.16 -0.04 0.93 -0.57 1xsbA21 ILE 97 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.53 1xsbA21 TYR 98 H -0.27 0.60 0.35 -0.55 8.29 8.42 1xsbA21 TYR 98 HA 0.06 0.33 1.00 -0.75 4.56 5.20 1xsbA21 TYR 98 HB2 0.01 0.06 0.11 -0.04 3.06 3.19 1xsbA21 TYR 98 HB3 0.05 -0.02 -0.12 -0.04 2.98 2.85 1xsbA21 TYR 98 HD2 0.04 0.02 -0.29 -0.04 7.15 6.88 1xsbA21 TYR 98 HE2 0.05 0.00 -0.20 -0.04 6.85 6.66 1xsbA21 TRP 99 H 0.50 0.22 0.26 -0.55 7.97 8.40 1xsbA21 TRP 99 HA 0.24 0.25 0.96 -0.75 4.62 5.32 1xsbA21 TRP 99 HB2 0.11 -0.06 0.09 -0.04 3.23 3.32 1xsbA21 TRP 99 HB3 0.11 0.10 0.01 -0.04 3.23 3.41 1xsbA21 TRP 99 HD1 0.08 0.21 0.14 -0.04 7.22 7.60 1xsbA21 TRP 99 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.14 1xsbA21 TRP 99 HE3 0.04 0.12 -0.08 -0.04 7.59 7.63 1xsbA21 TRP 99 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1xsbA21 TRP 99 HZ3 -0.04 0.09 -0.19 -0.04 7.13 6.95 1xsbA21 TRP 99 HH2 -0.03 -0.04 -0.12 -0.04 7.19 6.95 1xsbA21 LEU 100 H 0.23 0.18 0.18 -0.55 8.37 8.41 1xsbA21 LEU 100 HA 0.23 0.30 0.66 -0.75 4.35 4.79 1xsbA21 LEU 100 HB2 0.13 -0.04 0.08 -0.04 1.64 1.77 1xsbA21 LEU 100 HB3 -0.13 0.06 0.06 -0.04 1.64 1.58 1xsbA21 LEU 100 HG -0.18 -0.00 0.14 -0.04 1.64 1.56 1xsbA21 LEU 100 HD13 -0.74 0.00 0.02 -0.04 0.93 0.17 1xsbA21 LEU 100 HD23 -0.86 0.01 -0.12 -0.04 0.89 -0.11 1xsbA21 ALA 101 H 0.46 0.69 0.50 -0.55 8.40 9.50 1xsbA21 ALA 101 HA 0.16 0.42 0.95 -0.75 4.34 5.12 1xsbA21 ALA 101 HB3 0.12 -0.02 -0.26 -0.04 1.41 1.21 1xsbA21 GLU 102 H -0.15 0.15 0.22 -0.55 8.60 8.28 1xsbA21 GLU 102 HA -0.61 0.29 0.96 -0.75 4.29 4.17 1xsbA21 GLU 102 HB2 -1.23 0.06 -0.01 -0.04 2.09 0.87 1xsbA21 GLU 102 HB3 -0.28 -0.07 0.16 -0.04 1.99 1.76 1xsbA21 GLU 102 HG2 -0.23 0.14 -0.27 -0.04 2.34 1.94 1xsbA21 GLU 102 HG3 -0.45 0.04 0.33 -0.04 2.34 2.21 1xsbA21 VAL 103 H -0.07 0.14 -0.04 -0.55 8.24 7.72 1xsbA21 VAL 103 HA -0.02 0.12 0.63 -0.75 4.13 4.10 1xsbA21 VAL 103 HB 0.02 0.01 0.03 -0.04 2.12 2.14 1xsbA21 VAL 103 HG13 0.21 -0.01 -0.13 -0.04 0.97 1.00 1xsbA21 VAL 103 HG23 -0.09 0.09 -0.01 -0.04 0.95 0.89 1xsbA21 LYS 104 H -0.04 0.74 0.42 -0.55 8.42 8.98 1xsbA21 LYS 104 HA -0.05 0.04 0.36 -0.75 4.32 3.91 1xsbA21 LYS 104 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.89 1xsbA21 LYS 104 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1xsbA21 LYS 104 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.32 1xsbA21 LYS 104 HG3 -0.03 0.23 -0.06 -0.04 1.46 1.56 1xsbA21 LYS 104 HD2 -0.02 -0.05 0.09 -0.04 1.69 1.68 1xsbA21 LYS 104 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.55 1xsbA21 LYS 104 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 1xsbA21 LYS 104 HE3 -0.01 -0.07 -0.44 -0.04 2.99 2.42 1xsbA21 ASP 105 H -0.05 0.09 -0.11 -0.55 8.40 7.79 1xsbA21 ASP 105 HA -0.04 0.15 0.81 -0.75 4.63 4.80 1xsbA21 ASP 105 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 1xsbA21 ASP 105 HB3 -0.07 -0.09 -0.14 -0.04 2.70 2.36 1xsbA21 TYR 106 H 0.01 0.15 0.15 -0.55 8.29 8.05 1xsbA21 TYR 106 HA -0.39 0.15 0.41 -0.75 4.56 3.98 1xsbA21 TYR 106 HB2 -0.19 0.06 0.09 -0.04 3.06 2.98 1xsbA21 TYR 106 HB3 -0.14 -0.07 0.15 -0.04 2.98 2.87 1xsbA21 TYR 106 HD2 -0.35 0.00 0.03 -0.04 7.15 6.80 1xsbA21 TYR 106 HE2 -0.22 -0.01 -0.04 -0.04 6.85 6.53 1xsbA21 ASP 107 H -0.19 0.02 -0.11 -0.55 8.40 7.57 1xsbA21 ASP 107 HA -0.47 0.22 0.61 -0.75 4.63 4.24 1xsbA21 ASP 107 HB2 -0.17 -0.06 0.01 -0.04 2.71 2.44 1xsbA21 ASP 107 HB3 -0.18 0.04 0.10 -0.04 2.70 2.62 1xsbA21 VAL 108 H -0.16 0.15 -1.15 -0.55 8.24 6.54 1xsbA21 VAL 108 HA -0.05 -0.11 0.24 -0.75 4.13 3.45 1xsbA21 VAL 108 HB -0.05 -0.12 0.09 -0.04 2.12 2.00 1xsbA21 VAL 108 HG13 -0.00 0.06 -0.16 -0.04 0.97 0.82 1xsbA21 VAL 108 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 1xsbA21 GLU 109 H -0.02 -0.03 0.13 -0.55 8.60 8.13 1xsbA21 GLU 109 HA -0.01 0.07 0.44 -0.75 4.29 4.04 1xsbA21 GLU 109 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 1xsbA21 GLU 109 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.01 1xsbA21 GLU 109 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.05 1xsbA21 GLU 109 HG3 -0.01 0.03 -0.45 -0.04 2.34 1.87 1xsbA21 ILE 110 H -0.02 0.10 0.12 -0.55 8.25 7.89 1xsbA21 ILE 110 HA -0.14 0.38 0.95 -0.75 4.18 4.61 1xsbA21 ILE 110 HB -0.39 -0.07 0.13 -0.04 1.89 1.52 1xsbA21 ILE 110 HG12 -0.10 0.21 -0.40 -0.04 1.49 1.16 1xsbA21 ILE 110 HG13 -0.96 -0.09 -0.11 -0.04 1.21 0.01 1xsbA21 ILE 110 HG23 -0.83 -0.01 -0.16 -0.04 0.93 -0.11 1xsbA21 ILE 110 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 1xsbA21 ARG 111 H -0.06 1.49 -0.10 -0.55 8.46 9.24 1xsbA21 ARG 111 HA 0.01 0.09 0.77 -0.75 4.34 4.45 1xsbA21 ARG 111 HB2 -0.01 -0.02 -0.33 -0.04 1.90 1.50 1xsbA21 ARG 111 HB3 0.01 0.03 -0.18 -0.04 1.80 1.62 1xsbA21 ARG 111 HG2 0.01 0.01 -0.12 -0.04 1.67 1.53 1xsbA21 ARG 111 HG3 -0.01 -0.05 -0.30 -0.04 1.67 1.28 1xsbA21 ARG 111 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1xsbA21 ARG 111 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1xsbA21 LEU 112 H 0.04 0.15 0.04 -0.55 8.37 8.06 1xsbA21 LEU 112 HA 0.02 0.32 0.75 -0.75 4.35 4.68 1xsbA21 LEU 112 HB2 0.09 0.03 -0.04 -0.04 1.64 1.68 1xsbA21 LEU 112 HB3 0.11 0.01 -0.14 -0.04 1.64 1.57 1xsbA21 LEU 112 HG 0.10 0.03 -0.20 -0.04 1.64 1.53 1xsbA21 LEU 112 HD13 0.26 -0.02 -0.47 -0.04 0.93 0.67 1xsbA21 LEU 112 HD23 -0.04 -0.01 -0.42 -0.04 0.89 0.38 1xsbA21 SER 113 H 0.07 0.13 0.21 -0.55 8.46 8.32 1xsbA21 SER 113 HA 0.05 0.15 0.61 -0.75 4.49 4.54 1xsbA21 SER 113 HB2 -0.06 -0.08 0.17 -0.04 3.95 3.95 1xsbA21 SER 113 HB3 0.01 0.22 0.14 -0.04 3.93 4.26 1xsbA21 HIS 114 H 0.18 0.12 0.16 -0.55 8.41 8.33 1xsbA21 HIS 114 HA 0.01 0.13 0.31 -0.75 4.63 4.32 1xsbA21 HIS 114 HB2 -0.01 0.02 0.05 -0.04 3.26 3.29 1xsbA21 HIS 114 HB3 0.00 0.00 0.14 -0.04 3.20 3.30 1xsbA21 HIS 114 HD2 -0.03 0.03 -0.19 -0.04 6.97 6.73 1xsbA21 HIS 114 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1xsbA21 GLU 115 H -0.74 -0.09 -0.60 -0.55 8.60 6.63 1xsbA21 GLU 115 HA -0.29 0.02 0.36 -0.75 4.29 3.63 1xsbA21 GLU 115 HB2 -0.31 -0.02 0.01 -0.04 2.09 1.73 1xsbA21 GLU 115 HB3 -0.46 0.02 0.02 -0.04 1.99 1.53 1xsbA21 GLU 115 HG2 -0.97 -0.10 0.01 -0.04 2.34 1.24 1xsbA21 GLU 115 HG3 -0.24 0.01 0.01 -0.04 2.34 2.08 1xsbA21 HIS 116 H -0.08 0.42 -0.25 -0.55 8.41 7.95 1xsbA21 HIS 116 HA -0.11 0.32 0.85 -0.75 4.63 4.93 1xsbA21 HIS 116 HB2 -0.04 -0.09 0.08 -0.04 3.26 3.17 1xsbA21 HIS 116 HB3 -0.05 -0.10 0.03 -0.04 3.20 3.03 1xsbA21 HIS 116 HD2 -0.09 -0.11 -0.00 -0.04 6.97 6.73 1xsbA21 HIS 116 HE1 -0.13 -0.03 -0.14 -0.04 7.75 7.41 1xsbA21 GLN 117 H -0.02 0.05 0.09 -0.55 8.47 8.04 1xsbA21 GLN 117 HA 0.04 0.24 0.80 -0.75 4.36 4.69 1xsbA21 GLN 117 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 1xsbA21 GLN 117 HB3 -0.00 0.05 0.03 -0.04 2.02 2.05 1xsbA21 GLN 117 HG2 -0.08 -0.14 0.14 -0.04 2.40 2.29 1xsbA21 GLN 117 HG3 -0.01 0.04 -0.13 -0.04 2.39 2.25 1xsbA21 GLN 117 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1xsbA21 GLN 117 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1xsbA21 ALA 118 H 0.01 0.02 0.23 -0.55 8.40 8.11 1xsbA21 ALA 118 HA 0.16 0.21 0.71 -0.75 4.34 4.66 1xsbA21 ALA 118 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 1xsbA21 TYR 119 H -0.06 0.23 0.22 -0.55 8.29 8.13 1xsbA21 TYR 119 HA 0.33 0.18 1.07 -0.75 4.56 5.39 1xsbA21 TYR 119 HB2 -0.09 0.13 0.10 -0.04 3.06 3.16 1xsbA21 TYR 119 HB3 0.01 -0.04 -0.11 -0.04 2.98 2.80 1xsbA21 TYR 119 HD2 -0.09 -0.03 -0.17 -0.04 7.15 6.82 1xsbA21 TYR 119 HE2 0.35 0.02 -0.04 -0.04 6.85 7.14 1xsbA21 ARG 120 H 0.11 0.54 0.33 -0.55 8.46 8.88 1xsbA21 ARG 120 HA -0.13 0.16 0.87 -0.75 4.34 4.49 1xsbA21 ARG 120 HB2 -0.46 -0.03 -0.05 -0.04 1.90 1.32 1xsbA21 ARG 120 HB3 -0.21 -0.01 -0.08 -0.04 1.80 1.45 1xsbA21 ARG 120 HG2 -0.12 0.10 -0.10 -0.04 1.67 1.50 1xsbA21 ARG 120 HG3 -0.06 -0.07 -0.56 -0.04 1.67 0.94 1xsbA21 ARG 120 HD2 -1.10 -0.02 -0.13 -0.04 3.22 1.93 1xsbA21 ARG 120 HD3 -0.30 -0.01 -0.08 -0.04 3.22 2.78 1xsbA21 TRP 121 H 0.20 0.18 0.10 -0.55 7.97 7.91 1xsbA21 TRP 121 HA 0.10 0.32 0.97 -0.75 4.62 5.25 1xsbA21 TRP 121 HB2 0.13 -0.03 0.16 -0.04 3.23 3.46 1xsbA21 TRP 121 HB3 0.11 0.00 -0.01 -0.04 3.23 3.30 1xsbA21 TRP 121 HD1 0.30 -0.03 -0.10 -0.04 7.22 7.36 1xsbA21 TRP 121 HE1 0.19 0.06 -0.12 -0.04 10.20 10.29 1xsbA21 TRP 121 HE3 0.06 -0.04 -0.30 -0.04 7.59 7.27 1xsbA21 TRP 121 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.33 1xsbA21 TRP 121 HZ3 0.00 -0.05 -0.27 -0.04 7.13 6.77 1xsbA21 TRP 121 HH2 0.00 -0.09 -0.14 -0.04 7.19 6.92 1xsbA21 LEU 122 H 0.10 0.36 0.20 -0.55 8.37 8.49 1xsbA21 LEU 122 HA 0.08 0.21 0.91 -0.75 4.35 4.79 1xsbA21 LEU 122 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.54 1xsbA21 LEU 122 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 1xsbA21 LEU 122 HG -0.06 -0.12 -0.88 -0.04 1.64 0.54 1xsbA21 LEU 122 HD13 -0.22 0.04 -0.20 -0.04 0.93 0.50 1xsbA21 LEU 122 HD23 -0.20 0.01 -0.14 -0.04 0.89 0.51 1xsbA21 GLY 123 H 0.04 0.04 0.18 -0.55 8.43 8.14 1xsbA21 GLY 123 HA2 0.06 0.47 0.74 -0.51 4.01 4.77 1xsbA21 GLY 123 HA3 0.04 -0.01 0.46 -0.51 4.01 3.98 1xsbA21 LEU 124 H 0.08 0.33 0.23 -0.55 8.37 8.46 1xsbA21 LEU 124 HA 0.25 0.11 0.34 -0.75 4.35 4.29 1xsbA21 LEU 124 HB2 0.15 0.12 0.12 -0.04 1.64 1.98 1xsbA21 LEU 124 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.62 1xsbA21 LEU 124 HG -0.03 -0.03 -0.31 -0.04 1.64 1.23 1xsbA21 LEU 124 HD13 -0.09 0.01 -0.20 -0.04 0.93 0.61 1xsbA21 LEU 124 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1xsbA21 GLU 125 H 0.00 0.09 -0.15 -0.55 8.60 8.00 1xsbA21 GLU 125 HA -0.02 0.14 0.35 -0.75 4.29 4.00 1xsbA21 GLU 125 HB2 -0.02 0.07 -0.00 -0.04 2.09 2.10 1xsbA21 GLU 125 HB3 -0.02 0.05 0.09 -0.04 1.99 2.07 1xsbA21 GLU 125 HG2 -0.00 -0.14 0.04 -0.04 2.34 2.20 1xsbA21 GLU 125 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.33 1xsbA21 GLU 126 H -0.00 0.04 -0.19 -0.55 8.60 7.90 1xsbA21 GLU 126 HA -0.05 0.10 0.46 -0.75 4.29 4.04 1xsbA21 GLU 126 HB2 -0.02 -0.13 0.15 -0.04 2.09 2.03 1xsbA21 GLU 126 HB3 -0.09 0.08 -0.07 -0.04 1.99 1.86 1xsbA21 GLU 126 HG2 -0.05 0.03 0.02 -0.04 2.34 2.30 1xsbA21 GLU 126 HG3 -0.09 0.05 0.01 -0.04 2.34 2.27 1xsbA21 ALA 127 H 0.03 0.64 -0.17 -0.55 8.40 8.35 1xsbA21 ALA 127 HA -0.06 -0.01 0.25 -0.75 4.34 3.76 1xsbA21 ALA 127 HB3 0.09 0.04 -0.04 -0.04 1.41 1.45 1xsbA21 CYS 128 H -0.02 0.36 -0.75 -0.55 8.50 7.53 1xsbA21 CYS 128 HA -0.04 0.01 0.40 -0.75 4.58 4.19 1xsbA21 CYS 128 HB2 -0.03 0.16 0.20 -0.04 2.97 3.26 1xsbA21 CYS 128 HB3 -0.03 -0.07 -0.07 -0.04 2.97 2.77 1xsbA21 GLN 129 H -0.03 0.38 -0.07 -0.55 8.47 8.19 1xsbA21 GLN 129 HA -0.02 0.02 0.36 -0.75 4.36 3.97 1xsbA21 GLN 129 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1xsbA21 GLN 129 HB3 -0.04 0.07 0.15 -0.04 2.02 2.17 1xsbA21 GLN 129 HG2 -0.07 -0.12 0.03 -0.04 2.40 2.20 1xsbA21 GLN 129 HG3 -0.10 0.10 0.20 -0.04 2.39 2.54 1xsbA21 GLN 129 HE21 -0.14 -0.05 -0.08 -0.04 6.97 6.66 1xsbA21 GLN 129 HE22 -0.04 0.00 -0.10 -0.04 7.69 7.51 1xsbA21 LEU 130 H -0.08 0.76 -0.08 -0.55 8.37 8.42 1xsbA21 LEU 130 HA 0.03 0.03 0.43 -0.75 4.35 4.08 1xsbA21 LEU 130 HB2 -0.20 0.07 0.03 -0.04 1.64 1.50 1xsbA21 LEU 130 HB3 -0.47 -0.06 -0.01 -0.04 1.64 1.06 1xsbA21 LEU 130 HG -0.28 -0.05 -0.03 -0.04 1.64 1.24 1xsbA21 LEU 130 HD13 -0.51 -0.03 -0.20 -0.04 0.93 0.15 1xsbA21 LEU 130 HD23 -1.13 -0.00 -0.04 -0.04 0.89 -0.32 1xsbA21 ALA 131 H 0.03 0.45 -0.37 -0.55 8.40 7.96 1xsbA21 ALA 131 HA 0.25 0.10 0.63 -0.75 4.34 4.56 1xsbA21 ALA 131 HB3 0.05 0.00 0.16 -0.04 1.41 1.58 1xsbA21 GLN 132 H 0.15 0.64 -0.45 -0.55 8.47 8.27 1xsbA21 GLN 132 HA -0.02 0.11 0.27 -0.75 4.36 3.97 1xsbA21 GLN 132 HB2 -0.30 -0.11 -0.07 -0.04 2.15 1.62 1xsbA21 GLN 132 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 1xsbA21 GLN 132 HG2 0.17 -0.03 0.25 -0.04 2.40 2.75 1xsbA21 GLN 132 HG3 -0.01 -0.10 0.08 -0.04 2.39 2.32 1xsbA21 GLN 132 HE21 0.18 -0.14 0.18 -0.04 6.97 7.14 1xsbA21 GLN 132 HE22 0.31 0.23 0.39 -0.04 7.69 8.59 1xsbA21 PHE 133 H 0.28 0.02 -0.52 -0.55 8.34 7.57 1xsbA21 PHE 133 HA -0.04 -0.01 0.43 -0.75 4.62 4.24 1xsbA21 PHE 133 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 1xsbA21 PHE 133 HB3 -0.11 -0.12 0.05 -0.04 3.06 2.84 1xsbA21 PHE 133 HD2 -0.04 0.00 0.02 -0.04 7.28 7.23 1xsbA21 PHE 133 HE2 -0.05 0.01 -0.00 -0.04 7.38 7.30 1xsbA21 PHE 133 HZ -0.19 -0.01 0.00 -0.04 7.32 7.08 1xsbA21 LYS 134 H 0.00 0.15 0.26 -0.55 8.42 8.28 1xsbA21 LYS 134 HA 0.00 0.16 0.41 -0.75 4.32 4.14 1xsbA21 LYS 134 HB2 -0.01 0.09 0.17 -0.04 1.87 2.07 1xsbA21 LYS 134 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1xsbA21 LYS 134 HG2 0.01 -0.05 -0.21 -0.04 1.46 1.17 1xsbA21 LYS 134 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1xsbA21 LYS 134 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1xsbA21 LYS 134 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1xsbA21 LYS 134 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1xsbA21 LYS 134 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1xsbA21 GLU 135 H 0.05 0.08 -0.22 -0.55 8.60 7.96 1xsbA21 GLU 135 HA 0.04 0.08 0.34 -0.75 4.29 3.99 1xsbA21 GLU 135 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.04 1xsbA21 GLU 135 HB3 0.08 0.03 0.01 -0.04 1.99 2.06 1xsbA21 GLU 135 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1xsbA21 GLU 135 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1xsbA21 MET 136 H 0.06 0.20 -0.33 -0.55 8.47 7.86 1xsbA21 MET 136 HA -0.10 0.03 0.58 -0.75 4.52 4.28 1xsbA21 MET 136 HB2 0.05 0.26 0.18 -0.04 2.15 2.59 1xsbA21 MET 136 HB3 -0.07 0.02 0.07 -0.04 2.03 2.00 1xsbA21 MET 136 HG2 0.03 -0.11 0.03 -0.04 2.63 2.53 1xsbA21 MET 136 HG3 0.00 0.09 0.06 -0.04 2.56 2.67 1xsbA21 MET 136 HE3 -0.42 0.00 0.01 -0.04 2.10 1.64 1xsbA21 LYS 137 H 0.01 0.70 0.05 -0.55 8.42 8.63 1xsbA21 LYS 137 HA -0.07 0.01 0.33 -0.75 4.32 3.84 1xsbA21 LYS 137 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 1xsbA21 LYS 137 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 1xsbA21 LYS 137 HG2 -0.02 -0.19 0.02 -0.04 1.46 1.22 1xsbA21 LYS 137 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 1xsbA21 LYS 137 HD2 0.00 0.01 -0.30 -0.04 1.69 1.37 1xsbA21 LYS 137 HD3 0.01 -0.01 -0.62 -0.04 1.68 1.02 1xsbA21 LYS 137 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1xsbA21 LYS 137 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.80 1xsbA21 ALA 138 H -0.01 0.66 -0.50 -0.55 8.40 8.00 1xsbA21 ALA 138 HA -0.01 0.02 0.48 -0.75 4.34 4.08 1xsbA21 ALA 138 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1xsbA21 ALA 139 H -0.03 0.58 -0.05 -0.55 8.40 8.35 1xsbA21 ALA 139 HA 0.05 -0.03 0.39 -0.75 4.34 4.00 1xsbA21 ALA 139 HB3 -0.14 0.05 0.13 -0.04 1.41 1.42 1xsbA21 LEU 140 H -0.20 1.13 -0.05 -0.55 8.37 8.71 1xsbA21 LEU 140 HA -0.64 -0.02 0.32 -0.75 4.35 3.26 1xsbA21 LEU 140 HB2 -0.27 0.12 -0.05 -0.04 1.64 1.39 1xsbA21 LEU 140 HB3 -0.79 -0.09 -0.05 -0.04 1.64 0.67 1xsbA21 LEU 140 HG -0.30 -0.00 0.01 -0.04 1.64 1.31 1xsbA21 LEU 140 HD13 -0.14 -0.05 -0.43 -0.04 0.93 0.27 1xsbA21 LEU 140 HD23 -0.52 -0.02 -0.09 -0.04 0.89 0.21 1xsbA21 GLN 141 H -0.11 0.24 -0.75 -0.55 8.47 7.31 1xsbA21 GLN 141 HA -0.01 -0.03 0.47 -0.75 4.36 4.04 1xsbA21 GLN 141 HB2 -0.02 0.14 0.45 -0.04 2.15 2.68 1xsbA21 GLN 141 HB3 0.02 -0.08 0.00 -0.04 2.02 1.92 1xsbA21 GLN 141 HG2 -0.04 -0.00 0.01 -0.04 2.40 2.34 1xsbA21 GLN 141 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.24 1xsbA21 GLN 141 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1xsbA21 GLN 141 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 1xsbA21 GLU 142 H 0.03 1.22 0.17 -0.55 8.60 9.48 1xsbA21 GLU 142 HA 0.14 0.00 0.42 -0.75 4.29 4.10 1xsbA21 GLU 142 HB2 0.28 0.05 0.09 -0.04 2.09 2.46 1xsbA21 GLU 142 HB3 0.35 -0.05 0.01 -0.04 1.99 2.26 1xsbA21 GLU 142 HG2 0.09 -0.04 0.01 -0.04 2.34 2.37 1xsbA21 GLU 142 HG3 0.07 0.19 0.06 -0.04 2.34 2.62 1xsbA21 GLY 143 H -0.09 0.63 -0.27 -0.55 8.43 8.16 1xsbA21 GLY 143 HA2 -0.93 -0.03 0.35 -0.51 4.01 2.88 1xsbA21 GLY 143 HA3 -0.39 0.08 0.24 -0.51 4.01 3.44 1xsbA21 HIS 144 H 0.09 0.44 -0.25 -0.55 8.41 8.14 1xsbA21 HIS 144 HA -0.01 -0.00 0.34 -0.75 4.63 4.20 1xsbA21 HIS 144 HB2 0.26 0.05 0.13 -0.04 3.26 3.67 1xsbA21 HIS 144 HB3 0.06 0.10 0.11 -0.04 3.20 3.44 1xsbA21 HIS 144 HD2 0.03 0.03 -0.25 -0.04 6.97 6.73 1xsbA21 HIS 144 HE1 0.01 0.01 0.04 -0.04 7.75 7.77 1xsbA21 GLN 145 H 0.13 0.51 -0.29 -0.55 8.47 8.27 1xsbA21 GLN 145 HA 0.08 -0.01 0.35 -0.75 4.36 4.04 1xsbA21 GLN 145 HB2 0.11 0.06 0.10 -0.04 2.15 2.39 1xsbA21 GLN 145 HB3 0.15 0.09 0.14 -0.04 2.02 2.36 1xsbA21 GLN 145 HG2 0.08 -0.05 -0.03 -0.04 2.40 2.36 1xsbA21 GLN 145 HG3 0.07 0.01 -0.13 -0.04 2.39 2.30 1xsbA21 GLN 145 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1xsbA21 GLN 145 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 1xsbA21 PHE 146 H 0.20 0.58 -0.19 -0.55 8.34 8.37 1xsbA21 PHE 146 HA 0.04 0.06 0.50 -0.75 4.62 4.46 1xsbA21 PHE 146 HB2 0.30 -0.02 0.06 -0.04 3.15 3.46 1xsbA21 PHE 146 HB3 0.07 0.05 0.13 -0.04 3.06 3.26 1xsbA21 PHE 146 HD2 0.06 0.02 -0.28 -0.04 7.28 7.03 1xsbA21 PHE 146 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 1xsbA21 PHE 146 HZ 0.08 0.02 -0.02 -0.04 7.32 7.36 1xsbA21 LEU 147 H 0.04 0.68 0.03 -0.55 8.37 8.58 1xsbA21 LEU 147 HA 0.05 -0.03 0.34 -0.75 4.35 3.96 1xsbA21 LEU 147 HB2 -0.33 0.07 0.06 -0.04 1.64 1.39 1xsbA21 LEU 147 HB3 -0.28 -0.03 -0.01 -0.04 1.64 1.27 1xsbA21 LEU 147 HG -0.25 0.23 0.09 -0.04 1.64 1.66 1xsbA21 LEU 147 HD13 -1.45 -0.03 -0.15 -0.04 0.93 -0.74 1xsbA21 LEU 147 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.76 1xsbA21 CYS 148 H -0.21 0.48 -0.52 -0.55 8.50 7.70 1xsbA21 CYS 148 HA -0.17 0.02 0.38 -0.75 4.58 4.05 1xsbA21 CYS 148 HB2 -0.13 0.16 0.04 -0.04 2.97 3.01 1xsbA21 CYS 148 HB3 -0.10 -0.09 0.06 -0.04 2.97 2.80 1xsbA21 SER 149 H -0.23 0.49 -0.59 -0.55 8.46 7.58 1xsbA21 SER 149 HA -0.14 0.04 0.61 -0.75 4.49 4.25 1xsbA21 SER 149 HB2 -0.46 0.17 0.24 -0.04 3.95 3.85 1xsbA21 SER 149 HB3 -0.38 -0.10 0.07 -0.04 3.93 3.47 1xsbA21 ILE 150 H -0.18 0.34 -0.45 -0.55 8.25 7.41 1xsbA21 ILE 150 HA -0.10 0.08 0.61 -0.75 4.18 4.02 1xsbA21 ILE 150 HB -0.01 -0.11 0.14 -0.04 1.89 1.87 1xsbA21 ILE 150 HG12 -0.13 -0.03 -0.08 -0.04 1.49 1.21 1xsbA21 ILE 150 HG13 -0.14 0.22 0.13 -0.04 1.21 1.38 1xsbA21 ILE 150 HG23 0.05 0.00 0.02 -0.04 0.93 0.95 1xsbA21 ILE 150 HD13 0.19 -0.03 -0.01 -0.04 0.88 0.99 1xsbA21 GLU 151 H -0.00 0.06 -0.04 -0.55 8.60 8.07 1xsbA21 GLU 151 HA -0.02 0.19 0.57 -0.75 4.29 4.28 1xsbA21 GLU 151 HB2 -0.01 0.16 -0.19 -0.04 2.09 2.01 1xsbA21 GLU 151 HB3 0.00 -0.24 0.13 -0.04 1.99 1.85 1xsbA21 GLU 151 HG2 -0.00 -0.02 -0.16 -0.04 2.34 2.12 1xsbA21 GLU 151 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 1xsbA21 ALA 152 H 0.02 0.04 0.15 -0.55 8.40 8.06 1xsbA21 ALA 152 HA 0.03 0.14 0.51 -0.75 4.34 4.26 1xsbA21 ALA 152 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1xsbA21 LEU 153 H 0.02 0.00 0.11 -0.55 8.37 7.95 1xsbA21 LEU 153 HA 0.03 0.30 0.75 -0.75 4.35 4.69 1xsbA21 LEU 153 HB2 0.02 0.03 -0.12 -0.04 1.64 1.53 1xsbA21 LEU 153 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 1xsbA21 LEU 153 HG 0.02 0.06 0.07 -0.04 1.64 1.74 1xsbA21 LEU 153 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1xsbA21 LEU 153 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90