============================================================================= 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 -10.866 11.225 3.962 -99.200 -91.000 PHE 31 1.000 -9.024 10.328 10.312 -99.200 -91.000 HIS 41 0.900 -8.893 -6.399 24.389 -99.200 -91.000 HIS 42 0.900 -4.026 -4.562 18.277 -99.200 -91.000 TRP 43 1.040 -9.632 0.460 19.597 -99.200 -91.000 TRP6 43 1.020 -11.936 0.019 19.117 -99.200 -91.000 HIS 49 0.900 0.173 -10.056 6.201 -99.200 -91.000 PHE 81 1.000 -1.284 10.661 3.518 -99.200 -91.000 TYR 87 0.840 4.817 -1.539 12.141 -99.200 -91.000 TYR 98 0.840 -1.992 2.179 7.041 -99.200 -91.000 TRP 99 1.040 -2.733 5.095 -1.590 -99.200 -91.000 TRP6 99 1.020 -1.700 2.935 -1.536 -99.200 -91.000 TYR 106 0.840 -23.033 8.747 10.774 -99.200 -91.000 HIS 114 0.900 -11.848 -15.252 14.348 -99.200 -91.000 HIS 116 0.900 -9.619 -5.739 12.007 -99.200 -91.000 TYR 119 0.840 -18.244 -0.317 13.109 -99.200 -91.000 TRP 121 1.040 -17.600 4.976 11.715 -99.200 -91.000 TRP6 121 1.020 -16.350 5.733 9.816 -99.200 -91.000 PHE 133 1.000 -0.452 -0.263 18.008 -99.200 -91.000 HIS 144 0.900 -7.881 16.926 10.209 -99.200 -91.000 PHE 146 1.000 -2.509 15.520 0.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsbA3 GLY 1 HA2 -0.01 -0.07 0.24 -0.51 4.01 3.67 1xsbA3 GLY 1 HA3 -0.01 0.00 0.16 -0.51 4.01 3.66 1xsbA3 PRO 2 HA -0.01 0.12 0.45 -0.51 4.44 4.49 1xsbA3 PRO 2 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.23 1xsbA3 PRO 2 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1xsbA3 PRO 2 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.03 1xsbA3 PRO 2 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1xsbA3 PRO 2 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 1xsbA3 PRO 2 HD3 -0.01 0.17 0.15 -0.04 3.65 3.93 1xsbA3 LEU 3 H -0.01 0.12 -0.13 -0.55 8.37 7.80 1xsbA3 LEU 3 HA -0.01 0.07 0.67 -0.75 4.35 4.33 1xsbA3 LEU 3 HB2 -0.00 0.02 0.08 -0.04 1.64 1.70 1xsbA3 LEU 3 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 1xsbA3 LEU 3 HG -0.00 0.03 -0.03 -0.04 1.64 1.59 1xsbA3 LEU 3 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1xsbA3 LEU 3 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1xsbA3 GLY 4 H -0.01 0.13 0.18 -0.55 8.43 8.19 1xsbA3 GLY 4 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 1xsbA3 GLY 4 HA3 -0.01 0.18 0.64 -0.51 4.01 4.31 1xsbA3 SER 5 H -0.01 0.15 -0.56 -0.55 8.46 7.50 1xsbA3 SER 5 HA -0.01 0.14 0.49 -0.75 4.49 4.35 1xsbA3 SER 5 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1xsbA3 SER 5 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 1xsbA3 MET 6 H -0.01 -0.11 -0.45 -0.55 8.47 7.35 1xsbA3 MET 6 HA -0.02 0.03 0.65 -0.75 4.52 4.43 1xsbA3 MET 6 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.14 1xsbA3 MET 6 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.07 1xsbA3 MET 6 HG2 -0.02 0.04 -0.13 -0.04 2.63 2.47 1xsbA3 MET 6 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.50 1xsbA3 MET 6 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.88 1xsbA3 ALA 7 H -0.02 0.06 0.17 -0.55 8.40 8.07 1xsbA3 ALA 7 HA -0.03 -0.03 0.42 -0.75 4.34 3.94 1xsbA3 ALA 7 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 1xsbA3 LEU 8 H -0.04 0.69 0.35 -0.55 8.37 8.81 1xsbA3 LEU 8 HA -0.00 0.23 0.87 -0.75 4.35 4.69 1xsbA3 LEU 8 HB2 0.03 -0.09 -0.01 -0.04 1.64 1.53 1xsbA3 LEU 8 HB3 0.05 0.03 0.03 -0.04 1.64 1.70 1xsbA3 LEU 8 HG -0.02 0.07 -0.28 -0.04 1.64 1.37 1xsbA3 LEU 8 HD13 -0.04 -0.07 -0.33 -0.04 0.93 0.46 1xsbA3 LEU 8 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 1xsbA3 ARG 9 H 0.02 0.20 0.21 -0.55 8.46 8.34 1xsbA3 ARG 9 HA -0.02 0.09 0.83 -0.75 4.34 4.49 1xsbA3 ARG 9 HB2 0.01 0.05 0.12 -0.04 1.90 2.03 1xsbA3 ARG 9 HB3 0.03 0.05 0.18 -0.04 1.80 2.01 1xsbA3 ARG 9 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1xsbA3 ARG 9 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1xsbA3 ARG 9 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1xsbA3 ARG 9 HD3 0.03 0.08 -0.01 -0.04 3.22 3.28 1xsbA3 ALA 10 H -0.05 0.45 0.43 -0.55 8.40 8.68 1xsbA3 ALA 10 HA -0.05 0.07 1.01 -0.75 4.34 4.62 1xsbA3 ALA 10 HB3 -0.15 -0.01 -0.09 -0.04 1.41 1.12 1xsbA3 CYS 11 H -0.06 0.46 0.23 -0.55 8.50 8.59 1xsbA3 CYS 11 HA -0.08 0.05 0.94 -0.75 4.58 4.74 1xsbA3 CYS 11 HB2 0.07 -0.07 -0.02 -0.04 2.97 2.90 1xsbA3 CYS 11 HB3 0.16 -0.04 0.00 -0.04 2.97 3.05 1xsbA3 GLY 12 H -0.25 0.43 0.23 -0.55 8.43 8.29 1xsbA3 GLY 12 HA2 0.11 0.27 1.05 -0.51 4.01 4.94 1xsbA3 GLY 12 HA3 0.18 0.01 0.23 -0.51 4.01 3.92 1xsbA3 LEU 13 H 0.24 0.52 0.13 -0.55 8.37 8.72 1xsbA3 LEU 13 HA 0.36 0.07 1.03 -0.75 4.35 5.06 1xsbA3 LEU 13 HB2 0.14 0.09 0.04 -0.04 1.64 1.87 1xsbA3 LEU 13 HB3 0.15 -0.03 -0.13 -0.04 1.64 1.59 1xsbA3 LEU 13 HG 0.19 -0.06 -0.28 -0.04 1.64 1.44 1xsbA3 LEU 13 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.70 1xsbA3 LEU 13 HD23 0.29 -0.00 -0.10 -0.04 0.89 1.03 1xsbA3 ILE 14 H 0.32 0.30 0.11 -0.55 8.25 8.43 1xsbA3 ILE 14 HA 0.07 0.11 0.70 -0.75 4.18 4.30 1xsbA3 ILE 14 HB 0.10 0.01 -0.06 -0.04 1.89 1.90 1xsbA3 ILE 14 HG12 -0.36 0.04 -0.09 -0.04 1.49 1.04 1xsbA3 ILE 14 HG13 -0.26 -0.08 -0.17 -0.04 1.21 0.66 1xsbA3 ILE 14 HG23 0.03 0.01 -0.17 -0.04 0.93 0.77 1xsbA3 ILE 14 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.44 1xsbA3 ILE 15 H 0.14 0.27 0.28 -0.55 8.25 8.39 1xsbA3 ILE 15 HA 0.16 0.11 0.80 -0.75 4.18 4.50 1xsbA3 ILE 15 HB 0.06 -0.04 0.20 -0.04 1.89 2.06 1xsbA3 ILE 15 HG12 0.08 -0.07 -0.22 -0.04 1.49 1.24 1xsbA3 ILE 15 HG13 0.11 0.09 -0.29 -0.04 1.21 1.08 1xsbA3 ILE 15 HG23 0.18 0.01 -0.20 -0.04 0.93 0.88 1xsbA3 ILE 15 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1xsbA3 PHE 16 H -0.24 1.43 0.57 -0.55 8.34 9.55 1xsbA3 PHE 16 HA -0.13 0.30 1.11 -0.75 4.62 5.14 1xsbA3 PHE 16 HB2 -0.50 -0.01 -0.11 -0.04 3.15 2.49 1xsbA3 PHE 16 HB3 0.06 -0.05 -0.22 -0.04 3.06 2.81 1xsbA3 PHE 16 HD2 0.03 -0.04 -0.16 -0.04 7.28 7.07 1xsbA3 PHE 16 HE2 0.05 -0.03 -0.30 -0.04 7.38 7.06 1xsbA3 PHE 16 HZ 0.06 0.01 -0.13 -0.04 7.32 7.22 1xsbA3 ARG 17 H 0.22 0.57 0.24 -0.55 8.46 8.93 1xsbA3 ARG 17 HA -0.13 0.05 0.74 -0.75 4.34 4.24 1xsbA3 ARG 17 HB2 -0.26 -0.02 0.04 -0.04 1.90 1.62 1xsbA3 ARG 17 HB3 -0.05 -0.07 0.14 -0.04 1.80 1.78 1xsbA3 ARG 17 HG2 -0.12 0.07 -0.31 -0.04 1.67 1.26 1xsbA3 ARG 17 HG3 -0.17 0.13 -0.04 -0.04 1.67 1.55 1xsbA3 ARG 17 HD2 -0.42 0.06 -0.02 -0.04 3.22 2.81 1xsbA3 ARG 17 HD3 -0.21 -0.05 -0.05 -0.04 3.22 2.86 1xsbA3 ARG 18 H -0.05 0.16 0.19 -0.55 8.46 8.21 1xsbA3 ARG 18 HA 0.09 0.08 0.69 -0.75 4.34 4.44 1xsbA3 ARG 18 HB2 0.35 -0.01 -0.01 -0.04 1.90 2.19 1xsbA3 ARG 18 HB3 0.09 -0.02 0.03 -0.04 1.80 1.86 1xsbA3 ARG 18 HG2 0.05 0.15 -0.22 -0.04 1.67 1.60 1xsbA3 ARG 18 HG3 0.08 -0.06 -0.05 -0.04 1.67 1.61 1xsbA3 ARG 18 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 1xsbA3 ARG 18 HD3 0.05 0.06 -0.08 -0.04 3.22 3.21 1xsbA3 CYS 19 H 0.01 0.22 0.15 -0.55 8.50 8.33 1xsbA3 CYS 19 HA -0.06 0.10 0.83 -0.75 4.58 4.70 1xsbA3 CYS 19 HB2 -0.03 0.24 0.19 -0.04 2.97 3.32 1xsbA3 CYS 19 HB3 -0.04 0.04 -0.05 -0.04 2.97 2.88 1xsbA3 LEU 20 H -0.04 0.12 0.15 -0.55 8.37 8.06 1xsbA3 LEU 20 HA -0.01 0.08 0.37 -0.75 4.35 4.04 1xsbA3 LEU 20 HB2 -0.02 0.00 0.14 -0.04 1.64 1.72 1xsbA3 LEU 20 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.65 1xsbA3 LEU 20 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1xsbA3 LEU 20 HD13 -0.01 0.00 0.05 -0.04 0.93 0.94 1xsbA3 LEU 20 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1xsbA3 ILE 21 H -0.03 0.07 -0.15 -0.55 8.25 7.59 1xsbA3 ILE 21 HA -0.01 0.20 0.68 -0.75 4.18 4.30 1xsbA3 ILE 21 HB -0.02 0.08 0.03 -0.04 1.89 1.94 1xsbA3 ILE 21 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 1xsbA3 ILE 21 HG13 -0.03 -0.10 0.02 -0.04 1.21 1.05 1xsbA3 ILE 21 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 1xsbA3 ILE 21 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 1xsbA3 PRO 22 HA -0.02 -0.02 0.36 -0.51 4.44 4.25 1xsbA3 PRO 22 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.24 1xsbA3 PRO 22 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1xsbA3 PRO 22 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1xsbA3 PRO 22 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1xsbA3 PRO 22 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 1xsbA3 PRO 22 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 1xsbA3 LYS 23 H -0.02 -0.09 0.08 -0.55 8.42 7.84 1xsbA3 LYS 23 HA -0.03 0.29 0.87 -0.75 4.32 4.70 1xsbA3 LYS 23 HB2 -0.04 -0.25 0.22 -0.04 1.87 1.76 1xsbA3 LYS 23 HB3 -0.04 0.06 0.07 -0.04 1.79 1.84 1xsbA3 LYS 23 HG2 -0.05 0.02 -0.30 -0.04 1.46 1.08 1xsbA3 LYS 23 HG3 -0.07 -0.00 -0.02 -0.04 1.46 1.32 1xsbA3 LYS 23 HD2 -0.05 -0.06 -0.02 -0.04 1.69 1.53 1xsbA3 LYS 23 HD3 -0.03 0.27 -0.08 -0.04 1.68 1.79 1xsbA3 LYS 23 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.81 1xsbA3 LYS 23 HE3 -0.04 0.15 -0.15 -0.04 2.99 2.90 1xsbA3 VAL 24 H -0.03 0.15 0.15 -0.55 8.24 7.97 1xsbA3 VAL 24 HA -0.02 0.19 0.47 -0.75 4.13 4.02 1xsbA3 VAL 24 HB -0.02 -0.11 0.02 -0.04 2.12 1.97 1xsbA3 VAL 24 HG13 -0.01 0.03 0.07 -0.04 0.97 1.01 1xsbA3 VAL 24 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1xsbA3 ASP 25 H -0.02 -0.18 -0.65 -0.55 8.40 7.00 1xsbA3 ASP 25 HA -0.01 -0.02 0.17 -0.75 4.63 4.02 1xsbA3 ASP 25 HB2 -0.01 0.26 -0.03 -0.04 2.71 2.89 1xsbA3 ASP 25 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 1xsbA3 ASN 26 H -0.01 -0.10 -0.31 -0.55 8.53 7.56 1xsbA3 ASN 26 HA -0.01 0.28 0.87 -0.75 4.76 5.16 1xsbA3 ASN 26 HB2 -0.01 0.15 -0.16 -0.04 2.88 2.82 1xsbA3 ASN 26 HB3 -0.01 -0.21 0.12 -0.04 2.79 2.65 1xsbA3 ASN 26 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1xsbA3 ASN 26 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1xsbA3 ASN 27 H -0.00 0.15 0.06 -0.55 8.53 8.18 1xsbA3 ASN 27 HA -0.00 0.17 0.93 -0.75 4.76 5.11 1xsbA3 ASN 27 HB2 0.01 0.04 0.13 -0.04 2.88 3.02 1xsbA3 ASN 27 HB3 0.02 0.11 0.06 -0.04 2.79 2.94 1xsbA3 ASN 27 HD21 0.02 0.01 0.09 -0.04 7.03 7.11 1xsbA3 ASN 27 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75 1xsbA3 ALA 28 H 0.03 0.22 0.09 -0.55 8.40 8.20 1xsbA3 ALA 28 HA 0.00 0.02 0.43 -0.75 4.34 4.04 1xsbA3 ALA 28 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 1xsbA3 ILE 29 H 0.06 -0.01 -0.02 -0.55 8.25 7.72 1xsbA3 ILE 29 HA 0.00 0.39 0.98 -0.75 4.18 4.80 1xsbA3 ILE 29 HB 0.17 -0.10 0.03 -0.04 1.89 1.95 1xsbA3 ILE 29 HG12 0.09 0.05 -0.12 -0.04 1.49 1.46 1xsbA3 ILE 29 HG13 0.06 -0.09 -0.42 -0.04 1.21 0.72 1xsbA3 ILE 29 HG23 -0.30 0.01 -0.25 -0.04 0.93 0.35 1xsbA3 ILE 29 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1xsbA3 GLU 30 H -0.04 0.47 0.22 -0.55 8.60 8.70 1xsbA3 GLU 30 HA 0.04 0.15 0.97 -0.75 4.29 4.69 1xsbA3 GLU 30 HB2 0.28 -0.02 -0.01 -0.04 2.09 2.30 1xsbA3 GLU 30 HB3 0.35 0.05 -0.06 -0.04 1.99 2.29 1xsbA3 GLU 30 HG2 0.09 -0.10 -0.52 -0.04 2.34 1.77 1xsbA3 GLU 30 HG3 0.05 0.01 -0.50 -0.04 2.34 1.85 1xsbA3 PHE 31 H 0.27 0.42 0.28 -0.55 8.34 8.76 1xsbA3 PHE 31 HA 0.19 0.30 1.18 -0.75 4.62 5.54 1xsbA3 PHE 31 HB2 -0.02 -0.08 -0.00 -0.04 3.15 3.01 1xsbA3 PHE 31 HB3 -0.01 0.09 0.09 -0.04 3.06 3.19 1xsbA3 PHE 31 HD2 0.10 0.07 -0.25 -0.04 7.28 7.17 1xsbA3 PHE 31 HE2 0.03 -0.07 -0.16 -0.04 7.38 7.14 1xsbA3 PHE 31 HZ 0.11 -0.02 -0.09 -0.04 7.32 7.27 1xsbA3 LEU 32 H -0.07 0.37 0.21 -0.55 8.37 8.34 1xsbA3 LEU 32 HA -1.49 0.11 0.65 -0.75 4.35 2.87 1xsbA3 LEU 32 HB2 -0.80 -0.01 0.02 -0.04 1.64 0.81 1xsbA3 LEU 32 HB3 -0.23 -0.06 0.18 -0.04 1.64 1.49 1xsbA3 LEU 32 HG -0.27 -0.01 -0.37 -0.04 1.64 0.94 1xsbA3 LEU 32 HD13 -0.77 -0.00 -0.06 -0.04 0.93 0.06 1xsbA3 LEU 32 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 1xsbA3 LEU 33 H -0.37 0.31 0.26 -0.55 8.37 8.02 1xsbA3 LEU 33 HA 0.00 0.15 0.81 -0.75 4.35 4.55 1xsbA3 LEU 33 HB2 -0.06 0.09 0.12 -0.04 1.64 1.76 1xsbA3 LEU 33 HB3 0.31 -0.00 -0.12 -0.04 1.64 1.79 1xsbA3 LEU 33 HG -0.03 0.05 -0.48 -0.04 1.64 1.14 1xsbA3 LEU 33 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 1xsbA3 LEU 33 HD23 0.08 0.00 -0.23 -0.04 0.89 0.71 1xsbA3 LEU 34 H 0.04 0.38 0.12 -0.55 8.37 8.37 1xsbA3 LEU 34 HA 0.11 0.16 0.97 -0.75 4.35 4.84 1xsbA3 LEU 34 HB2 -0.47 0.07 0.09 -0.04 1.64 1.29 1xsbA3 LEU 34 HB3 -0.39 -0.00 0.04 -0.04 1.64 1.24 1xsbA3 LEU 34 HG -0.18 -0.09 -0.09 -0.04 1.64 1.24 1xsbA3 LEU 34 HD13 -0.45 -0.01 0.02 -0.04 0.93 0.45 1xsbA3 LEU 34 HD23 -0.09 0.00 -0.22 -0.04 0.89 0.54 1xsbA3 GLN 35 H -0.06 1.00 0.51 -0.55 8.47 9.37 1xsbA3 GLN 35 HA -0.87 0.16 0.81 -0.75 4.36 3.71 1xsbA3 GLN 35 HB2 -1.94 -0.05 -0.03 -0.04 2.15 0.09 1xsbA3 GLN 35 HB3 -0.50 -0.23 0.22 -0.04 2.02 1.47 1xsbA3 GLN 35 HG2 -0.60 0.23 -0.14 -0.04 2.40 1.85 1xsbA3 GLN 35 HG3 -1.63 0.11 -0.05 -0.04 2.39 0.78 1xsbA3 GLN 35 HE21 -0.34 0.09 -0.02 -0.04 6.97 6.66 1xsbA3 GLN 35 HE22 -0.08 -0.06 -0.04 -0.04 7.69 7.47 1xsbA3 ALA 36 H -0.59 0.39 0.20 -0.55 8.40 7.85 1xsbA3 ALA 36 HA -0.36 0.18 0.54 -0.75 4.34 3.95 1xsbA3 ALA 36 HB3 -0.51 -0.03 0.19 -0.04 1.41 1.01 1xsbA3 SER 37 H -0.26 0.68 0.40 -0.55 8.46 8.74 1xsbA3 SER 37 HA -0.14 0.05 0.48 -0.75 4.49 4.12 1xsbA3 SER 37 HB2 -0.24 -0.09 0.11 -0.04 3.95 3.68 1xsbA3 SER 37 HB3 -0.27 0.19 -0.17 -0.04 3.93 3.65 1xsbA3 ASP 38 H -0.16 0.05 -0.43 -0.55 8.40 7.31 1xsbA3 ASP 38 HA -0.06 0.19 0.52 -0.75 4.63 4.52 1xsbA3 ASP 38 HB2 -0.06 0.13 -0.23 -0.04 2.71 2.52 1xsbA3 ASP 38 HB3 -0.06 -0.05 -0.07 -0.04 2.70 2.48 1xsbA3 GLY 39 H -0.11 0.14 0.14 -0.55 8.43 8.05 1xsbA3 GLY 39 HA2 -0.08 0.06 0.35 -0.51 4.01 3.83 1xsbA3 GLY 39 HA3 -0.01 0.07 0.62 -0.51 4.01 4.19 1xsbA3 ILE 40 H 0.01 0.13 0.17 -0.55 8.25 8.01 1xsbA3 ILE 40 HA -0.17 0.13 0.43 -0.75 4.18 3.81 1xsbA3 ILE 40 HB 0.05 0.06 0.14 -0.04 1.89 2.09 1xsbA3 ILE 40 HG12 0.21 -0.11 0.04 -0.04 1.49 1.59 1xsbA3 ILE 40 HG13 0.12 0.09 -0.45 -0.04 1.21 0.93 1xsbA3 ILE 40 HG23 0.01 -0.00 0.06 -0.04 0.93 0.96 1xsbA3 ILE 40 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 1xsbA3 HIS 41 H -0.30 0.04 -0.93 -0.55 8.41 6.67 1xsbA3 HIS 41 HA -0.32 0.15 0.21 -0.75 4.63 3.91 1xsbA3 HIS 41 HB2 -0.06 0.15 0.30 -0.04 3.26 3.61 1xsbA3 HIS 41 HB3 -0.25 -0.04 0.10 -0.04 3.20 2.97 1xsbA3 HIS 41 HD2 -0.14 0.09 -0.19 -0.04 6.97 6.68 1xsbA3 HIS 41 HE1 -0.01 -0.08 -0.06 -0.04 7.75 7.56 1xsbA3 HIS 42 H 0.06 -0.10 -0.09 -0.55 8.41 7.74 1xsbA3 HIS 42 HA -0.03 0.14 0.42 -0.75 4.63 4.40 1xsbA3 HIS 42 HB2 -0.21 0.06 0.03 -0.04 3.26 3.10 1xsbA3 HIS 42 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 1xsbA3 HIS 42 HD2 0.28 0.06 -0.21 -0.04 6.97 7.05 1xsbA3 HIS 42 HE1 -0.03 0.01 0.06 -0.04 7.75 7.75 1xsbA3 TRP 43 H 0.26 0.22 0.15 -0.55 7.97 8.04 1xsbA3 TRP 43 HA -0.04 0.33 0.91 -0.75 4.62 5.06 1xsbA3 TRP 43 HB2 -0.08 -0.08 -0.11 -0.04 3.23 2.91 1xsbA3 TRP 43 HB3 -0.06 -0.03 -0.12 -0.04 3.23 2.98 1xsbA3 TRP 43 HD1 -0.07 0.01 0.09 -0.04 7.22 7.21 1xsbA3 TRP 43 HE1 -0.02 0.01 0.00 -0.04 10.20 10.15 1xsbA3 TRP 43 HE3 -0.05 -0.02 -0.43 -0.04 7.59 7.06 1xsbA3 TRP 43 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.27 1xsbA3 TRP 43 HZ3 -0.06 -0.10 -0.36 -0.04 7.13 6.57 1xsbA3 TRP 43 HH2 -0.07 -0.01 -0.20 -0.04 7.19 6.87 1xsbA3 THR 44 H 0.15 0.62 0.30 -0.55 8.28 8.81 1xsbA3 THR 44 HA 0.14 0.09 0.66 -0.75 4.39 4.52 1xsbA3 THR 44 HB 0.25 0.04 0.00 -0.04 4.32 4.57 1xsbA3 THR 44 HG23 0.42 -0.04 -0.22 -0.04 1.22 1.34 1xsbA3 PRO 45 HA -0.00 0.15 0.49 -0.51 4.44 4.57 1xsbA3 PRO 45 HB2 0.12 0.04 -0.16 -0.04 2.28 2.24 1xsbA3 PRO 45 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1xsbA3 PRO 45 HG2 -0.02 -0.03 -0.09 -0.04 2.03 1.85 1xsbA3 PRO 45 HG3 -0.34 0.00 -0.02 -0.04 2.03 1.62 1xsbA3 PRO 45 HD2 0.07 0.06 0.19 -0.04 3.68 3.96 1xsbA3 PRO 45 HD3 -0.03 0.15 0.15 -0.04 3.65 3.87 1xsbA3 PRO 46 HA -0.08 0.06 0.39 -0.51 4.44 4.29 1xsbA3 PRO 46 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.13 1xsbA3 PRO 46 HB3 -0.10 0.13 0.00 -0.04 2.02 2.02 1xsbA3 PRO 46 HG2 0.04 -0.05 0.18 -0.04 2.03 2.16 1xsbA3 PRO 46 HG3 -0.04 0.09 0.07 -0.04 2.03 2.10 1xsbA3 PRO 46 HD2 0.02 0.18 0.31 -0.04 3.68 4.14 1xsbA3 PRO 46 HD3 -0.09 0.14 0.17 -0.04 3.65 3.82 1xsbA3 LYS 47 H 0.16 0.22 0.26 -0.55 8.42 8.50 1xsbA3 LYS 47 HA 0.08 0.20 0.88 -0.75 4.32 4.72 1xsbA3 LYS 47 HB2 0.02 -0.05 -0.12 -0.04 1.87 1.67 1xsbA3 LYS 47 HB3 0.22 0.01 -0.28 -0.04 1.79 1.70 1xsbA3 LYS 47 HG2 0.18 0.08 0.03 -0.04 1.46 1.71 1xsbA3 LYS 47 HG3 0.05 -0.02 -0.29 -0.04 1.46 1.15 1xsbA3 LYS 47 HD2 0.13 -0.04 -0.15 -0.04 1.69 1.59 1xsbA3 LYS 47 HD3 0.27 0.03 -0.12 -0.04 1.68 1.83 1xsbA3 LYS 47 HE2 0.19 0.03 -0.09 -0.04 2.99 3.08 1xsbA3 LYS 47 HE3 0.09 -0.02 -0.12 -0.04 2.99 2.90 1xsbA3 GLY 48 H -0.03 0.35 0.15 -0.55 8.43 8.36 1xsbA3 GLY 48 HA2 -0.11 0.12 0.56 -0.51 4.01 4.07 1xsbA3 GLY 48 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1xsbA3 HIS 49 H 0.07 0.14 0.15 -0.55 8.41 8.23 1xsbA3 HIS 49 HA 0.01 0.21 1.00 -0.75 4.63 5.09 1xsbA3 HIS 49 HB2 0.01 -0.06 0.11 -0.04 3.26 3.28 1xsbA3 HIS 49 HB3 0.00 0.14 0.05 -0.04 3.20 3.35 1xsbA3 HIS 49 HD2 -0.02 0.11 -0.06 -0.04 6.97 6.95 1xsbA3 HIS 49 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1xsbA3 VAL 50 H 0.07 0.29 0.13 -0.55 8.24 8.18 1xsbA3 VAL 50 HA 0.05 -0.02 0.61 -0.75 4.13 4.00 1xsbA3 VAL 50 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 1xsbA3 VAL 50 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1xsbA3 VAL 50 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1xsbA3 GLU 51 H 0.03 0.00 0.13 -0.55 8.60 8.22 1xsbA3 GLU 51 HA 0.03 0.11 0.35 -0.75 4.29 4.02 1xsbA3 GLU 51 HB2 0.02 -0.04 0.13 -0.04 2.09 2.15 1xsbA3 GLU 51 HB3 0.01 -0.10 0.00 -0.04 1.99 1.87 1xsbA3 GLU 51 HG2 0.01 0.06 0.10 -0.04 2.34 2.47 1xsbA3 GLU 51 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 1xsbA3 PRO 52 HA 0.01 0.20 0.51 -0.51 4.44 4.66 1xsbA3 PRO 52 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 1xsbA3 PRO 52 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 1xsbA3 PRO 52 HG2 0.00 -0.12 0.17 -0.04 2.03 2.04 1xsbA3 PRO 52 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1xsbA3 PRO 52 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1xsbA3 PRO 52 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1xsbA3 GLY 53 H 0.01 0.14 0.06 -0.55 8.43 8.08 1xsbA3 GLY 53 HA2 0.00 0.15 0.45 -0.51 4.01 4.11 1xsbA3 GLY 53 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1xsbA3 GLU 54 H 0.01 0.10 -1.48 -0.55 8.60 6.68 1xsbA3 GLU 54 HA 0.00 0.06 0.57 -0.75 4.29 4.17 1xsbA3 GLU 54 HB2 0.01 -0.08 -0.08 -0.04 2.09 1.90 1xsbA3 GLU 54 HB3 0.02 0.19 -0.14 -0.04 1.99 2.01 1xsbA3 GLU 54 HG2 0.00 0.11 -0.06 -0.04 2.34 2.36 1xsbA3 GLU 54 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 1xsbA3 ASP 55 H -0.01 0.04 0.08 -0.55 8.40 7.97 1xsbA3 ASP 55 HA -0.01 0.18 0.42 -0.75 4.63 4.46 1xsbA3 ASP 55 HB2 -0.03 0.13 0.11 -0.04 2.71 2.87 1xsbA3 ASP 55 HB3 -0.05 -0.21 -0.01 -0.04 2.70 2.38 1xsbA3 ASP 56 H -0.02 0.13 0.14 -0.55 8.40 8.11 1xsbA3 ASP 56 HA 0.07 0.23 0.49 -0.75 4.63 4.66 1xsbA3 ASP 56 HB2 0.07 -0.13 0.20 -0.04 2.71 2.81 1xsbA3 ASP 56 HB3 0.33 0.07 0.03 -0.04 2.70 3.09 1xsbA3 LEU 57 H -0.27 0.13 0.08 -0.55 8.37 7.77 1xsbA3 LEU 57 HA -0.58 0.17 0.39 -0.75 4.35 3.57 1xsbA3 LEU 57 HB2 -1.36 0.09 0.09 -0.04 1.64 0.42 1xsbA3 LEU 57 HB3 -0.46 -0.04 0.08 -0.04 1.64 1.17 1xsbA3 LEU 57 HG -0.33 -0.07 -0.27 -0.04 1.64 0.93 1xsbA3 LEU 57 HD13 -0.81 0.01 -0.00 -0.04 0.93 0.09 1xsbA3 LEU 57 HD23 -0.48 0.02 -0.04 -0.04 0.89 0.35 1xsbA3 GLU 58 H -0.15 0.06 -0.30 -0.55 8.60 7.67 1xsbA3 GLU 58 HA -0.08 0.04 0.30 -0.75 4.29 3.80 1xsbA3 GLU 58 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 1xsbA3 GLU 58 HB3 -0.04 0.03 -0.04 -0.04 1.99 1.90 1xsbA3 GLU 58 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.17 1xsbA3 GLU 58 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1xsbA3 THR 59 H -0.02 0.29 -0.71 -0.55 8.28 7.29 1xsbA3 THR 59 HA 0.02 -0.02 0.32 -0.75 4.39 3.95 1xsbA3 THR 59 HB 0.05 0.20 0.10 -0.04 4.32 4.63 1xsbA3 THR 59 HG23 0.03 -0.00 -0.23 -0.04 1.22 0.98 1xsbA3 ALA 60 H 0.04 0.30 -0.28 -0.55 8.40 7.91 1xsbA3 ALA 60 HA 0.09 0.16 0.24 -0.75 4.34 4.07 1xsbA3 ALA 60 HB3 0.19 0.01 -0.17 -0.04 1.41 1.40 1xsbA3 LEU 61 H -0.02 0.70 -0.15 -0.55 8.37 8.36 1xsbA3 LEU 61 HA 0.01 0.01 0.36 -0.75 4.35 3.98 1xsbA3 LEU 61 HB2 -0.03 0.09 0.19 -0.04 1.64 1.85 1xsbA3 LEU 61 HB3 -0.02 -0.19 0.05 -0.04 1.64 1.44 1xsbA3 LEU 61 HG -0.10 0.28 -0.14 -0.04 1.64 1.64 1xsbA3 LEU 61 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 1xsbA3 LEU 61 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 1xsbA3 ARG 62 H -0.00 1.08 0.03 -0.55 8.46 9.02 1xsbA3 ARG 62 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 1xsbA3 ARG 62 HB2 0.00 -0.04 0.07 -0.04 1.90 1.90 1xsbA3 ARG 62 HB3 0.02 0.09 0.10 -0.04 1.80 1.97 1xsbA3 ARG 62 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 1xsbA3 ARG 62 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1xsbA3 ARG 62 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1xsbA3 ARG 62 HD3 0.02 0.03 -0.04 -0.04 3.22 3.18 1xsbA3 ALA 63 H 0.03 0.75 -0.22 -0.55 8.40 8.41 1xsbA3 ALA 63 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 1xsbA3 ALA 63 HB3 0.05 0.02 -0.07 -0.04 1.41 1.36 1xsbA3 THR 64 H 0.04 0.60 -0.29 -0.55 8.28 8.08 1xsbA3 THR 64 HA 0.02 -0.00 0.39 -0.75 4.39 4.04 1xsbA3 THR 64 HB 0.03 0.04 0.23 -0.04 4.32 4.58 1xsbA3 THR 64 HG23 0.04 -0.07 -0.11 -0.04 1.22 1.04 1xsbA3 GLN 65 H 0.01 0.44 -0.15 -0.55 8.47 8.22 1xsbA3 GLN 65 HA 0.00 -0.15 0.39 -0.75 4.36 3.85 1xsbA3 GLN 65 HB2 0.00 -0.08 -0.60 -0.04 2.15 1.43 1xsbA3 GLN 65 HB3 0.01 0.08 -0.05 -0.04 2.02 2.01 1xsbA3 GLN 65 HG2 0.01 -0.05 -0.14 -0.04 2.40 2.17 1xsbA3 GLN 65 HG3 0.01 0.10 -0.34 -0.04 2.39 2.12 1xsbA3 GLN 65 HE21 0.00 -0.02 -0.18 -0.04 6.97 6.73 1xsbA3 GLN 65 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1xsbA3 GLU 66 H 0.02 0.55 -0.10 -0.55 8.60 8.53 1xsbA3 GLU 66 HA 0.02 0.03 0.40 -0.75 4.29 3.99 1xsbA3 GLU 66 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 1xsbA3 GLU 66 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 1xsbA3 GLU 66 HG2 0.02 0.10 0.13 -0.04 2.34 2.55 1xsbA3 GLU 66 HG3 0.03 -0.08 -0.03 -0.04 2.34 2.22 1xsbA3 GLU 67 H 0.02 0.67 -0.20 -0.55 8.60 8.55 1xsbA3 GLU 67 HA 0.07 -0.02 0.80 -0.75 4.29 4.39 1xsbA3 GLU 67 HB2 -0.00 0.16 0.08 -0.04 2.09 2.28 1xsbA3 GLU 67 HB3 -0.01 -0.09 0.19 -0.04 1.99 2.03 1xsbA3 GLU 67 HG2 0.15 -0.09 -0.03 -0.04 2.34 2.33 1xsbA3 GLU 67 HG3 0.08 -0.02 -0.05 -0.04 2.34 2.31 1xsbA3 ALA 68 H -0.01 -0.17 -0.50 -0.55 8.40 7.17 1xsbA3 ALA 68 HA -0.09 0.10 0.60 -0.75 4.34 4.18 1xsbA3 ALA 68 HB3 -0.07 -0.10 0.02 -0.04 1.41 1.22 1xsbA3 GLY 69 H -0.01 0.19 0.29 -0.55 8.43 8.36 1xsbA3 GLY 69 HA2 -0.00 0.07 0.41 -0.51 4.01 3.97 1xsbA3 GLY 69 HA3 -0.02 0.02 0.61 -0.51 4.01 4.11 1xsbA3 ILE 70 H -0.01 0.24 -0.37 -0.55 8.25 7.55 1xsbA3 ILE 70 HA 0.00 0.11 0.83 -0.75 4.18 4.37 1xsbA3 ILE 70 HB 0.02 -0.03 -0.11 -0.04 1.89 1.74 1xsbA3 ILE 70 HG12 0.02 0.04 -0.17 -0.04 1.49 1.34 1xsbA3 ILE 70 HG13 -0.01 0.08 -0.32 -0.04 1.21 0.93 1xsbA3 ILE 70 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 1xsbA3 ILE 70 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.80 1xsbA3 GLU 71 H 0.00 0.17 0.09 -0.55 8.60 8.32 1xsbA3 GLU 71 HA 0.01 0.31 0.82 -0.75 4.29 4.67 1xsbA3 GLU 71 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.08 1xsbA3 GLU 71 HB3 -0.00 0.11 -0.08 -0.04 1.99 1.99 1xsbA3 GLU 71 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 1xsbA3 GLU 71 HG3 -0.01 -0.38 -0.20 -0.04 2.34 1.72 1xsbA3 ALA 72 H -0.01 0.20 0.11 -0.55 8.40 8.15 1xsbA3 ALA 72 HA -0.00 0.07 0.28 -0.75 4.34 3.93 1xsbA3 ALA 72 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1xsbA3 GLY 73 H -0.01 -0.00 -0.37 -0.55 8.43 7.50 1xsbA3 GLY 73 HA2 -0.01 0.12 0.40 -0.51 4.01 4.01 1xsbA3 GLY 73 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1xsbA3 GLN 74 H -0.01 0.51 -0.53 -0.55 8.47 7.90 1xsbA3 GLN 74 HA -0.01 0.17 0.89 -0.75 4.36 4.66 1xsbA3 GLN 74 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.11 1xsbA3 GLN 74 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 1xsbA3 GLN 74 HG2 -0.01 0.06 0.09 -0.04 2.40 2.50 1xsbA3 GLN 74 HG3 -0.01 -0.11 0.20 -0.04 2.39 2.42 1xsbA3 GLN 74 HE21 -0.02 -0.19 0.14 -0.04 6.97 6.86 1xsbA3 GLN 74 HE22 -0.02 0.04 0.06 -0.04 7.69 7.73 1xsbA3 LEU 75 H -0.01 0.24 -0.06 -0.55 8.37 8.00 1xsbA3 LEU 75 HA -0.04 0.27 1.02 -0.75 4.35 4.85 1xsbA3 LEU 75 HB2 -0.01 -0.14 -0.18 -0.04 1.64 1.26 1xsbA3 LEU 75 HB3 -0.02 -0.04 -0.53 -0.04 1.64 1.00 1xsbA3 LEU 75 HG 0.01 0.04 -0.41 -0.04 1.64 1.24 1xsbA3 LEU 75 HD13 0.02 -0.06 -0.53 -0.04 0.93 0.32 1xsbA3 LEU 75 HD23 0.04 0.02 -0.36 -0.04 0.89 0.54 1xsbA3 THR 76 H -0.07 0.01 0.18 -0.55 8.28 7.85 1xsbA3 THR 76 HA 0.01 0.19 0.92 -0.75 4.39 4.76 1xsbA3 THR 76 HB -0.03 -0.04 0.18 -0.04 4.32 4.40 1xsbA3 THR 76 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1xsbA3 ILE 77 H 0.03 0.14 0.06 -0.55 8.25 7.93 1xsbA3 ILE 77 HA 0.15 0.24 0.64 -0.75 4.18 4.46 1xsbA3 ILE 77 HB 0.00 -0.03 0.07 -0.04 1.89 1.89 1xsbA3 ILE 77 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 1xsbA3 ILE 77 HG13 -0.07 -0.05 -0.03 -0.04 1.21 1.02 1xsbA3 ILE 77 HG23 0.06 0.03 -0.08 -0.04 0.93 0.90 1xsbA3 ILE 77 HD13 0.06 0.02 -0.18 -0.04 0.88 0.74 1xsbA3 ILE 78 H 0.27 0.85 0.39 -0.55 8.25 9.22 1xsbA3 ILE 78 HA 0.18 0.05 0.62 -0.75 4.18 4.27 1xsbA3 ILE 78 HB 0.30 0.03 0.12 -0.04 1.89 2.30 1xsbA3 ILE 78 HG12 0.21 0.01 -0.03 -0.04 1.49 1.64 1xsbA3 ILE 78 HG13 0.22 0.01 0.05 -0.04 1.21 1.45 1xsbA3 ILE 78 HG23 0.15 0.01 -0.18 -0.04 0.93 0.87 1xsbA3 ILE 78 HD13 0.31 0.02 -0.12 -0.04 0.88 1.05 1xsbA3 GLU 79 H 0.16 0.15 0.20 -0.55 8.60 8.57 1xsbA3 GLU 79 HA 0.19 0.14 0.81 -0.75 4.29 4.68 1xsbA3 GLU 79 HB2 0.12 0.02 0.10 -0.04 2.09 2.29 1xsbA3 GLU 79 HB3 0.11 -0.02 0.06 -0.04 1.99 2.10 1xsbA3 GLU 79 HG2 0.08 -0.00 -0.09 -0.04 2.34 2.29 1xsbA3 GLU 79 HG3 0.09 0.09 -0.05 -0.04 2.34 2.43 1xsbA3 GLY 80 H 0.13 0.16 0.10 -0.55 8.43 8.27 1xsbA3 GLY 80 HA2 0.10 -0.00 0.33 -0.51 4.01 3.93 1xsbA3 GLY 80 HA3 0.24 0.23 0.77 -0.51 4.01 4.75 1xsbA3 PHE 81 H -0.05 0.13 -0.38 -0.55 8.34 7.48 1xsbA3 PHE 81 HA -0.55 0.19 0.89 -0.75 4.62 4.40 1xsbA3 PHE 81 HB2 -1.51 0.05 -0.11 -0.04 3.15 1.54 1xsbA3 PHE 81 HB3 -0.35 -0.04 0.06 -0.04 3.06 2.69 1xsbA3 PHE 81 HD2 -0.25 -0.00 -0.18 -0.04 7.28 6.80 1xsbA3 PHE 81 HE2 -0.05 0.04 -0.22 -0.04 7.38 7.11 1xsbA3 PHE 81 HZ -0.05 -0.02 -0.12 -0.04 7.32 7.09 1xsbA3 LYS 82 H -0.85 0.27 0.11 -0.55 8.42 7.39 1xsbA3 LYS 82 HA -0.55 0.19 0.70 -0.75 4.32 3.91 1xsbA3 LYS 82 HB2 -0.12 -0.02 -0.36 -0.04 1.87 1.32 1xsbA3 LYS 82 HB3 -0.24 -0.01 -0.03 -0.04 1.79 1.48 1xsbA3 LYS 82 HG2 -0.56 -0.04 -0.08 -0.04 1.46 0.74 1xsbA3 LYS 82 HG3 -0.95 0.06 0.06 -0.04 1.46 0.59 1xsbA3 LYS 82 HD2 0.29 -0.05 -0.05 -0.04 1.69 1.83 1xsbA3 LYS 82 HD3 0.17 -0.01 -0.07 -0.04 1.68 1.73 1xsbA3 LYS 82 HE2 -0.15 0.01 -0.13 -0.04 2.99 2.68 1xsbA3 LYS 82 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1xsbA3 ARG 83 H -0.45 0.33 0.23 -0.55 8.46 8.02 1xsbA3 ARG 83 HA -0.25 0.09 0.62 -0.75 4.34 4.04 1xsbA3 ARG 83 HB2 -0.40 0.11 -0.12 -0.04 1.90 1.45 1xsbA3 ARG 83 HB3 -0.15 -0.03 -0.03 -0.04 1.80 1.54 1xsbA3 ARG 83 HG2 -0.04 0.03 -0.26 -0.04 1.67 1.36 1xsbA3 ARG 83 HG3 -0.11 0.00 0.10 -0.04 1.67 1.63 1xsbA3 ARG 83 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.09 1xsbA3 ARG 83 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 1xsbA3 GLU 84 H -0.12 0.19 0.18 -0.55 8.60 8.30 1xsbA3 GLU 84 HA -0.13 0.46 1.37 -0.75 4.29 5.24 1xsbA3 GLU 84 HB2 -0.13 -0.07 -0.31 -0.04 2.09 1.54 1xsbA3 GLU 84 HB3 -0.19 -0.07 -0.25 -0.04 1.99 1.44 1xsbA3 GLU 84 HG2 -0.08 -0.01 0.03 -0.04 2.34 2.24 1xsbA3 GLU 84 HG3 -0.09 0.02 -0.09 -0.04 2.34 2.14 1xsbA3 LEU 85 H 0.01 0.55 0.34 -0.55 8.37 8.74 1xsbA3 LEU 85 HA 0.10 0.12 0.81 -0.75 4.35 4.62 1xsbA3 LEU 85 HB2 0.34 -0.01 0.16 -0.04 1.64 2.09 1xsbA3 LEU 85 HB3 0.32 -0.03 0.02 -0.04 1.64 1.90 1xsbA3 LEU 85 HG 0.44 0.05 0.01 -0.04 1.64 2.09 1xsbA3 LEU 85 HD13 0.19 0.03 -0.19 -0.04 0.93 0.92 1xsbA3 LEU 85 HD23 0.12 -0.01 -0.29 -0.04 0.89 0.68 1xsbA3 ASN 86 H 0.05 0.21 0.20 -0.55 8.53 8.45 1xsbA3 ASN 86 HA -0.25 0.51 1.00 -0.75 4.76 5.27 1xsbA3 ASN 86 HB2 -0.02 -0.01 0.09 -0.04 2.88 2.89 1xsbA3 ASN 86 HB3 -0.08 -0.01 -0.11 -0.04 2.79 2.56 1xsbA3 ASN 86 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.83 1xsbA3 ASN 86 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.61 1xsbA3 TYR 87 H -0.55 0.38 0.24 -0.55 8.29 7.80 1xsbA3 TYR 87 HA -0.03 0.10 0.51 -0.75 4.56 4.39 1xsbA3 TYR 87 HB2 -0.05 0.01 -0.06 -0.04 3.06 2.92 1xsbA3 TYR 87 HB3 -0.03 0.14 -0.10 -0.04 2.98 2.94 1xsbA3 TYR 87 HD2 -0.05 -0.04 -0.45 -0.04 7.15 6.57 1xsbA3 TYR 87 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.68 1xsbA3 VAL 88 H 0.10 0.24 0.04 -0.55 8.24 8.06 1xsbA3 VAL 88 HA 0.01 0.32 0.65 -0.75 4.13 4.36 1xsbA3 VAL 88 HB -0.00 -0.02 -0.21 -0.04 2.12 1.85 1xsbA3 VAL 88 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1xsbA3 VAL 88 HG23 0.00 -0.02 -0.52 -0.04 0.95 0.37 1xsbA3 ALA 89 H 0.11 0.25 0.04 -0.55 8.40 8.25 1xsbA3 ALA 89 HA 0.01 0.13 0.45 -0.75 4.34 4.18 1xsbA3 ALA 89 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1xsbA3 ARG 90 H 0.01 0.08 0.11 -0.55 8.46 8.10 1xsbA3 ARG 90 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1xsbA3 ARG 90 HB2 -0.01 0.01 0.12 -0.04 1.90 1.99 1xsbA3 ARG 90 HB3 0.00 -0.10 0.14 -0.04 1.80 1.79 1xsbA3 ARG 90 HG2 -0.00 0.05 -0.31 -0.04 1.67 1.36 1xsbA3 ARG 90 HG3 -0.01 0.02 0.01 -0.04 1.67 1.66 1xsbA3 ARG 90 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.16 1xsbA3 ARG 90 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xsbA3 ASN 91 H 0.00 -0.15 -0.07 -0.55 8.53 7.76 1xsbA3 ASN 91 HA -0.00 0.14 0.21 -0.75 4.76 4.36 1xsbA3 ASN 91 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.99 1xsbA3 ASN 91 HB3 -0.00 0.21 -0.26 -0.04 2.79 2.69 1xsbA3 ASN 91 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1xsbA3 ASN 91 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.61 1xsbA3 LYS 92 H 0.00 -0.11 -0.01 -0.55 8.42 7.75 1xsbA3 LYS 92 HA -0.02 0.28 0.83 -0.75 4.32 4.66 1xsbA3 LYS 92 HB2 -0.01 -0.03 -0.20 -0.04 1.87 1.58 1xsbA3 LYS 92 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1xsbA3 LYS 92 HG2 -0.02 0.00 -0.08 -0.04 1.46 1.32 1xsbA3 LYS 92 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 1xsbA3 LYS 92 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 1xsbA3 LYS 92 HD3 -0.01 0.15 0.05 -0.04 1.68 1.83 1xsbA3 LYS 92 HE2 -0.02 -0.07 -0.06 -0.04 2.99 2.79 1xsbA3 LYS 92 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.94 1xsbA3 PRO 93 HA -0.08 0.11 0.09 -0.51 4.44 4.04 1xsbA3 PRO 93 HB2 -0.07 0.04 -0.10 -0.04 2.28 2.11 1xsbA3 PRO 93 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 1xsbA3 PRO 93 HG2 -0.04 -0.07 0.22 -0.04 2.03 2.10 1xsbA3 PRO 93 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 1xsbA3 PRO 93 HD2 -0.03 0.14 0.25 -0.04 3.68 4.00 1xsbA3 PRO 93 HD3 -0.02 0.20 0.09 -0.04 3.65 3.87 1xsbA3 LYS 94 H -0.33 0.66 0.41 -0.55 8.42 8.60 1xsbA3 LYS 94 HA -0.13 0.21 0.96 -0.75 4.32 4.61 1xsbA3 LYS 94 HB2 -0.45 -0.01 0.24 -0.04 1.87 1.61 1xsbA3 LYS 94 HB3 -0.26 0.02 -0.11 -0.04 1.79 1.41 1xsbA3 LYS 94 HG2 -0.00 0.05 -0.08 -0.04 1.46 1.39 1xsbA3 LYS 94 HG3 -0.05 0.00 -0.12 -0.04 1.46 1.26 1xsbA3 LYS 94 HD2 0.14 -0.01 -0.07 -0.04 1.69 1.71 1xsbA3 LYS 94 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 1xsbA3 LYS 94 HE2 -0.07 0.08 -0.19 -0.04 2.99 2.77 1xsbA3 LYS 94 HE3 -0.08 -0.01 -0.13 -0.04 2.99 2.72 1xsbA3 THR 95 H -0.12 0.76 0.32 -0.55 8.28 8.69 1xsbA3 THR 95 HA -0.17 0.12 0.69 -0.75 4.39 4.28 1xsbA3 THR 95 HB -0.08 0.03 0.21 -0.04 4.32 4.44 1xsbA3 THR 95 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 1xsbA3 VAL 96 H -0.15 0.41 0.10 -0.55 8.24 8.06 1xsbA3 VAL 96 HA -0.21 0.28 0.88 -0.75 4.13 4.32 1xsbA3 VAL 96 HB -0.08 -0.10 0.18 -0.04 2.12 2.08 1xsbA3 VAL 96 HG13 -0.74 -0.02 -0.25 -0.04 0.97 -0.08 1xsbA3 VAL 96 HG23 -0.10 -0.01 -0.34 -0.04 0.95 0.46 1xsbA3 ILE 97 H -0.24 0.52 0.27 -0.55 8.25 8.25 1xsbA3 ILE 97 HA -0.36 0.17 0.83 -0.75 4.18 4.06 1xsbA3 ILE 97 HB -0.16 -0.02 0.19 -0.04 1.89 1.86 1xsbA3 ILE 97 HG12 -0.16 -0.07 -0.24 -0.04 1.49 0.98 1xsbA3 ILE 97 HG13 -0.04 0.03 0.00 -0.04 1.21 1.16 1xsbA3 ILE 97 HG23 -1.29 -0.01 -0.14 -0.04 0.93 -0.55 1xsbA3 ILE 97 HD13 -0.17 -0.00 -0.12 -0.04 0.88 0.54 1xsbA3 TYR 98 H -0.26 0.62 0.37 -0.55 8.29 8.47 1xsbA3 TYR 98 HA 0.06 0.32 0.99 -0.75 4.56 5.18 1xsbA3 TYR 98 HB2 0.02 0.06 0.11 -0.04 3.06 3.21 1xsbA3 TYR 98 HB3 0.07 -0.02 -0.12 -0.04 2.98 2.87 1xsbA3 TYR 98 HD2 0.06 0.02 -0.28 -0.04 7.15 6.91 1xsbA3 TYR 98 HE2 0.08 0.01 -0.19 -0.04 6.85 6.70 1xsbA3 TRP 99 H 0.50 0.24 0.28 -0.55 7.97 8.45 1xsbA3 TRP 99 HA 0.26 0.26 0.97 -0.75 4.62 5.35 1xsbA3 TRP 99 HB2 0.12 -0.06 0.10 -0.04 3.23 3.35 1xsbA3 TRP 99 HB3 0.12 0.10 0.02 -0.04 3.23 3.43 1xsbA3 TRP 99 HD1 0.09 0.18 0.14 -0.04 7.22 7.59 1xsbA3 TRP 99 HE1 0.03 -0.03 -0.00 -0.04 10.20 10.16 1xsbA3 TRP 99 HE3 0.05 0.12 -0.05 -0.04 7.59 7.67 1xsbA3 TRP 99 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1xsbA3 TRP 99 HZ3 -0.02 0.08 -0.14 -0.04 7.13 7.01 1xsbA3 TRP 99 HH2 -0.01 -0.03 -0.11 -0.04 7.19 7.00 1xsbA3 LEU 100 H 0.26 0.19 0.19 -0.55 8.37 8.47 1xsbA3 LEU 100 HA 0.26 0.31 0.69 -0.75 4.35 4.85 1xsbA3 LEU 100 HB2 0.18 -0.05 0.09 -0.04 1.64 1.82 1xsbA3 LEU 100 HB3 -0.04 0.04 0.06 -0.04 1.64 1.67 1xsbA3 LEU 100 HG -0.17 0.01 0.14 -0.04 1.64 1.58 1xsbA3 LEU 100 HD13 -0.72 0.00 0.00 -0.04 0.93 0.18 1xsbA3 LEU 100 HD23 -0.85 0.01 -0.13 -0.04 0.89 -0.12 1xsbA3 ALA 101 H 0.44 0.63 0.49 -0.55 8.40 9.41 1xsbA3 ALA 101 HA 0.13 0.39 0.83 -0.75 4.34 4.94 1xsbA3 ALA 101 HB3 0.09 -0.02 -0.27 -0.04 1.41 1.17 1xsbA3 GLU 102 H -0.20 0.08 0.20 -0.55 8.60 8.13 1xsbA3 GLU 102 HA -0.69 0.31 0.97 -0.75 4.29 4.13 1xsbA3 GLU 102 HB2 -1.16 0.04 0.02 -0.04 2.09 0.95 1xsbA3 GLU 102 HB3 -0.26 -0.07 0.16 -0.04 1.99 1.78 1xsbA3 GLU 102 HG2 -0.20 0.15 -0.24 -0.04 2.34 2.02 1xsbA3 GLU 102 HG3 -0.37 0.01 0.36 -0.04 2.34 2.30 1xsbA3 VAL 103 H -0.08 0.14 -0.03 -0.55 8.24 7.71 1xsbA3 VAL 103 HA -0.03 0.14 0.65 -0.75 4.13 4.13 1xsbA3 VAL 103 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1xsbA3 VAL 103 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.97 1xsbA3 VAL 103 HG23 -0.09 0.08 -0.03 -0.04 0.95 0.87 1xsbA3 LYS 104 H -0.04 0.73 0.41 -0.55 8.42 8.97 1xsbA3 LYS 104 HA -0.05 0.03 0.37 -0.75 4.32 3.92 1xsbA3 LYS 104 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.90 1xsbA3 LYS 104 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1xsbA3 LYS 104 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.31 1xsbA3 LYS 104 HG3 -0.03 0.25 -0.03 -0.04 1.46 1.60 1xsbA3 LYS 104 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.69 1xsbA3 LYS 104 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.55 1xsbA3 LYS 104 HE2 -0.01 -0.05 -0.16 -0.04 2.99 2.72 1xsbA3 LYS 104 HE3 -0.01 -0.12 -0.52 -0.04 2.99 2.29 1xsbA3 ASP 105 H -0.05 0.09 -0.09 -0.55 8.40 7.80 1xsbA3 ASP 105 HA -0.04 0.17 0.84 -0.75 4.63 4.85 1xsbA3 ASP 105 HB2 -0.04 0.03 0.05 -0.04 2.71 2.71 1xsbA3 ASP 105 HB3 -0.07 -0.07 -0.09 -0.04 2.70 2.43 1xsbA3 TYR 106 H 0.02 0.17 0.15 -0.55 8.29 8.07 1xsbA3 TYR 106 HA -0.37 0.14 0.41 -0.75 4.56 3.98 1xsbA3 TYR 106 HB2 -0.18 0.06 0.10 -0.04 3.06 2.99 1xsbA3 TYR 106 HB3 -0.14 -0.07 0.14 -0.04 2.98 2.88 1xsbA3 TYR 106 HD2 -0.30 -0.00 0.01 -0.04 7.15 6.82 1xsbA3 TYR 106 HE2 -0.20 -0.01 -0.03 -0.04 6.85 6.58 1xsbA3 ASP 107 H -0.14 0.01 -0.14 -0.55 8.40 7.59 1xsbA3 ASP 107 HA -0.45 0.22 0.63 -0.75 4.63 4.26 1xsbA3 ASP 107 HB2 -0.12 -0.06 0.00 -0.04 2.71 2.50 1xsbA3 ASP 107 HB3 -0.14 0.04 0.11 -0.04 2.70 2.67 1xsbA3 VAL 108 H -0.18 0.20 -1.05 -0.55 8.24 6.65 1xsbA3 VAL 108 HA -0.05 -0.11 0.25 -0.75 4.13 3.46 1xsbA3 VAL 108 HB -0.06 -0.13 0.10 -0.04 2.12 2.00 1xsbA3 VAL 108 HG13 -0.03 0.05 -0.15 -0.04 0.97 0.80 1xsbA3 VAL 108 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.90 1xsbA3 GLU 109 H -0.02 -0.03 0.13 -0.55 8.60 8.13 1xsbA3 GLU 109 HA -0.02 0.07 0.43 -0.75 4.29 4.02 1xsbA3 GLU 109 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1xsbA3 GLU 109 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 1xsbA3 GLU 109 HG2 -0.02 0.00 -0.19 -0.04 2.34 2.09 1xsbA3 GLU 109 HG3 -0.02 0.01 -0.39 -0.04 2.34 1.91 1xsbA3 ILE 110 H -0.03 0.10 0.09 -0.55 8.25 7.85 1xsbA3 ILE 110 HA -0.15 0.40 0.95 -0.75 4.18 4.63 1xsbA3 ILE 110 HB -0.36 -0.07 0.14 -0.04 1.89 1.56 1xsbA3 ILE 110 HG12 -0.09 0.20 -0.40 -0.04 1.49 1.15 1xsbA3 ILE 110 HG13 -0.77 -0.09 -0.12 -0.04 1.21 0.19 1xsbA3 ILE 110 HG23 -0.91 -0.01 -0.16 -0.04 0.93 -0.19 1xsbA3 ILE 110 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.68 1xsbA3 ARG 111 H -0.06 1.35 -0.27 -0.55 8.46 8.92 1xsbA3 ARG 111 HA 0.01 0.09 0.73 -0.75 4.34 4.42 1xsbA3 ARG 111 HB2 -0.01 -0.02 -0.28 -0.04 1.90 1.55 1xsbA3 ARG 111 HB3 0.01 0.05 -0.20 -0.04 1.80 1.63 1xsbA3 ARG 111 HG2 0.00 -0.04 -0.07 -0.04 1.67 1.52 1xsbA3 ARG 111 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 1xsbA3 ARG 111 HD2 0.01 0.08 -0.16 -0.04 3.22 3.12 1xsbA3 ARG 111 HD3 -0.01 -0.17 -0.88 -0.04 3.22 2.12 1xsbA3 LEU 112 H 0.04 0.15 0.02 -0.55 8.37 8.04 1xsbA3 LEU 112 HA 0.03 0.28 0.65 -0.75 4.35 4.55 1xsbA3 LEU 112 HB2 0.08 0.05 -0.10 -0.04 1.64 1.64 1xsbA3 LEU 112 HB3 0.12 -0.05 -0.24 -0.04 1.64 1.42 1xsbA3 LEU 112 HG 0.10 0.03 -0.22 -0.04 1.64 1.52 1xsbA3 LEU 112 HD13 0.23 -0.02 -0.51 -0.04 0.93 0.58 1xsbA3 LEU 112 HD23 -0.06 -0.01 -0.46 -0.04 0.89 0.32 1xsbA3 SER 113 H 0.14 0.08 0.20 -0.55 8.46 8.33 1xsbA3 SER 113 HA 0.08 0.15 0.59 -0.75 4.49 4.56 1xsbA3 SER 113 HB2 0.10 0.22 0.09 -0.04 3.95 4.33 1xsbA3 SER 113 HB3 0.14 -0.12 0.11 -0.04 3.93 4.02 1xsbA3 HIS 114 H 0.15 0.11 0.17 -0.55 8.41 8.29 1xsbA3 HIS 114 HA 0.01 0.14 0.35 -0.75 4.63 4.38 1xsbA3 HIS 114 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 1xsbA3 HIS 114 HB3 0.00 -0.08 0.10 -0.04 3.20 3.18 1xsbA3 HIS 114 HD2 -0.01 -0.04 -0.12 -0.04 6.97 6.75 1xsbA3 HIS 114 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1xsbA3 GLU 115 H 0.03 -0.02 -0.33 -0.55 8.60 7.73 1xsbA3 GLU 115 HA -0.22 0.00 0.40 -0.75 4.29 3.71 1xsbA3 GLU 115 HB2 -0.17 0.00 0.03 -0.04 2.09 1.92 1xsbA3 GLU 115 HB3 -0.33 -0.01 0.03 -0.04 1.99 1.65 1xsbA3 GLU 115 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 1xsbA3 GLU 115 HG3 0.03 -0.07 0.04 -0.04 2.34 2.31 1xsbA3 HIS 116 H -0.02 0.21 -0.34 -0.55 8.41 7.72 1xsbA3 HIS 116 HA -0.13 0.29 0.92 -0.75 4.63 4.96 1xsbA3 HIS 116 HB2 -0.02 -0.13 0.12 -0.04 3.26 3.20 1xsbA3 HIS 116 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 1xsbA3 HIS 116 HD2 0.00 -0.11 0.05 -0.04 6.97 6.87 1xsbA3 HIS 116 HE1 0.02 0.04 -0.13 -0.04 7.75 7.63 1xsbA3 GLN 117 H -0.06 0.49 0.20 -0.55 8.47 8.56 1xsbA3 GLN 117 HA 0.01 0.22 0.90 -0.75 4.36 4.73 1xsbA3 GLN 117 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.08 1xsbA3 GLN 117 HB3 -0.09 0.03 -0.08 -0.04 2.02 1.84 1xsbA3 GLN 117 HG2 -0.14 0.16 -0.15 -0.04 2.40 2.23 1xsbA3 GLN 117 HG3 -0.10 -0.04 -0.21 -0.04 2.39 2.00 1xsbA3 GLN 117 HE21 -0.13 0.04 -0.06 -0.04 6.97 6.79 1xsbA3 GLN 117 HE22 -0.05 -0.06 -0.06 -0.04 7.69 7.49 1xsbA3 ALA 118 H -0.05 0.16 0.27 -0.55 8.40 8.23 1xsbA3 ALA 118 HA 0.10 0.17 0.75 -0.75 4.34 4.61 1xsbA3 ALA 118 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36 1xsbA3 TYR 119 H -0.08 0.24 0.22 -0.55 8.29 8.13 1xsbA3 TYR 119 HA 0.33 0.24 1.01 -0.75 4.56 5.38 1xsbA3 TYR 119 HB2 -0.08 0.10 0.10 -0.04 3.06 3.14 1xsbA3 TYR 119 HB3 0.01 -0.05 -0.14 -0.04 2.98 2.75 1xsbA3 TYR 119 HD2 -0.08 -0.03 -0.20 -0.04 7.15 6.80 1xsbA3 TYR 119 HE2 0.31 0.01 -0.04 -0.04 6.85 7.08 1xsbA3 ARG 120 H 0.14 0.44 0.31 -0.55 8.46 8.80 1xsbA3 ARG 120 HA -0.12 0.16 0.84 -0.75 4.34 4.47 1xsbA3 ARG 120 HB2 -0.47 -0.03 -0.06 -0.04 1.90 1.30 1xsbA3 ARG 120 HB3 -0.20 -0.02 -0.07 -0.04 1.80 1.46 1xsbA3 ARG 120 HG2 -0.10 0.09 -0.05 -0.04 1.67 1.57 1xsbA3 ARG 120 HG3 0.06 -0.06 -0.57 -0.04 1.67 1.06 1xsbA3 ARG 120 HD2 -0.95 -0.03 -0.12 -0.04 3.22 2.08 1xsbA3 ARG 120 HD3 -0.25 -0.02 -0.07 -0.04 3.22 2.83 1xsbA3 TRP 121 H 0.21 0.18 0.11 -0.55 7.97 7.93 1xsbA3 TRP 121 HA 0.09 0.31 0.97 -0.75 4.62 5.23 1xsbA3 TRP 121 HB2 0.11 -0.02 0.18 -0.04 3.23 3.45 1xsbA3 TRP 121 HB3 0.12 -0.01 0.01 -0.04 3.23 3.31 1xsbA3 TRP 121 HD1 0.25 -0.02 -0.08 -0.04 7.22 7.33 1xsbA3 TRP 121 HE1 0.11 0.07 -0.12 -0.04 10.20 10.23 1xsbA3 TRP 121 HE3 0.07 -0.04 -0.26 -0.04 7.59 7.32 1xsbA3 TRP 121 HZ2 -0.04 0.06 -0.11 -0.04 7.44 7.30 1xsbA3 TRP 121 HZ3 -0.01 -0.09 -0.25 -0.04 7.13 6.74 1xsbA3 TRP 121 HH2 -0.02 -0.09 -0.14 -0.04 7.19 6.90 1xsbA3 LEU 122 H 0.09 0.37 0.21 -0.55 8.37 8.50 1xsbA3 LEU 122 HA 0.08 0.20 0.91 -0.75 4.35 4.78 1xsbA3 LEU 122 HB2 -0.03 0.00 -0.07 -0.04 1.64 1.50 1xsbA3 LEU 122 HB3 -0.05 -0.07 0.09 -0.04 1.64 1.58 1xsbA3 LEU 122 HG -0.07 -0.12 -0.90 -0.04 1.64 0.51 1xsbA3 LEU 122 HD13 -0.26 0.04 -0.20 -0.04 0.93 0.47 1xsbA3 LEU 122 HD23 -0.24 0.01 -0.14 -0.04 0.89 0.48 1xsbA3 GLY 123 H 0.04 0.06 0.17 -0.55 8.43 8.15 1xsbA3 GLY 123 HA2 0.10 0.42 0.73 -0.51 4.01 4.75 1xsbA3 GLY 123 HA3 0.05 -0.03 0.41 -0.51 4.01 3.93 1xsbA3 LEU 124 H 0.10 0.25 0.20 -0.55 8.37 8.37 1xsbA3 LEU 124 HA 0.13 0.13 0.32 -0.75 4.35 4.17 1xsbA3 LEU 124 HB2 0.13 0.09 0.09 -0.04 1.64 1.91 1xsbA3 LEU 124 HB3 -0.07 -0.06 0.11 -0.04 1.64 1.59 1xsbA3 LEU 124 HG -0.06 -0.01 -0.31 -0.04 1.64 1.22 1xsbA3 LEU 124 HD13 -0.16 0.01 -0.19 -0.04 0.93 0.54 1xsbA3 LEU 124 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 1xsbA3 GLU 125 H -0.01 0.07 -0.17 -0.55 8.60 7.94 1xsbA3 GLU 125 HA -0.04 0.15 0.33 -0.75 4.29 3.97 1xsbA3 GLU 125 HB2 -0.03 0.09 -0.01 -0.04 2.09 2.09 1xsbA3 GLU 125 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 1xsbA3 GLU 125 HG2 -0.01 -0.17 0.02 -0.04 2.34 2.14 1xsbA3 GLU 125 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.31 1xsbA3 GLU 126 H -0.02 0.03 -0.21 -0.55 8.60 7.85 1xsbA3 GLU 126 HA -0.09 0.11 0.47 -0.75 4.29 4.03 1xsbA3 GLU 126 HB2 -0.05 -0.15 0.14 -0.04 2.09 1.99 1xsbA3 GLU 126 HB3 -0.13 0.08 -0.08 -0.04 1.99 1.83 1xsbA3 GLU 126 HG2 -0.07 0.03 0.02 -0.04 2.34 2.27 1xsbA3 GLU 126 HG3 -0.12 0.06 0.01 -0.04 2.34 2.25 1xsbA3 ALA 127 H -0.01 0.67 -0.17 -0.55 8.40 8.34 1xsbA3 ALA 127 HA -0.11 0.00 0.26 -0.75 4.34 3.74 1xsbA3 ALA 127 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1xsbA3 CYS 128 H -0.07 0.33 -0.78 -0.55 8.50 7.43 1xsbA3 CYS 128 HA -0.09 0.02 0.43 -0.75 4.58 4.18 1xsbA3 CYS 128 HB2 -0.06 0.16 0.18 -0.04 2.97 3.21 1xsbA3 CYS 128 HB3 -0.06 -0.06 -0.08 -0.04 2.97 2.73 1xsbA3 GLN 129 H -0.08 0.36 -0.07 -0.55 8.47 8.13 1xsbA3 GLN 129 HA -0.06 0.02 0.35 -0.75 4.36 3.92 1xsbA3 GLN 129 HB2 -0.06 -0.05 0.05 -0.04 2.15 2.05 1xsbA3 GLN 129 HB3 -0.07 0.08 0.15 -0.04 2.02 2.14 1xsbA3 GLN 129 HG2 -0.11 -0.12 0.03 -0.04 2.40 2.16 1xsbA3 GLN 129 HG3 -0.16 0.09 0.19 -0.04 2.39 2.48 1xsbA3 GLN 129 HE21 -0.20 -0.05 -0.08 -0.04 6.97 6.61 1xsbA3 GLN 129 HE22 -0.10 0.01 -0.10 -0.04 7.69 7.45 1xsbA3 LEU 130 H -0.16 0.72 -0.10 -0.55 8.37 8.28 1xsbA3 LEU 130 HA -0.10 0.04 0.44 -0.75 4.35 3.97 1xsbA3 LEU 130 HB2 -0.29 0.05 0.03 -0.04 1.64 1.39 1xsbA3 LEU 130 HB3 -0.60 -0.04 -0.01 -0.04 1.64 0.94 1xsbA3 LEU 130 HG -0.37 -0.05 -0.03 -0.04 1.64 1.14 1xsbA3 LEU 130 HD13 -0.59 -0.03 -0.18 -0.04 0.93 0.09 1xsbA3 LEU 130 HD23 -1.37 0.00 -0.04 -0.04 0.89 -0.56 1xsbA3 ALA 131 H -0.10 0.39 -0.36 -0.55 8.40 7.80 1xsbA3 ALA 131 HA -0.15 0.11 0.58 -0.75 4.34 4.13 1xsbA3 ALA 131 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 1xsbA3 GLN 132 H -0.20 0.81 -0.39 -0.55 8.47 8.13 1xsbA3 GLN 132 HA -0.08 0.11 0.24 -0.75 4.36 3.87 1xsbA3 GLN 132 HB2 -0.10 -0.11 -0.06 -0.04 2.15 1.84 1xsbA3 GLN 132 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 1xsbA3 GLN 132 HG2 -0.46 -0.08 0.25 -0.04 2.40 2.07 1xsbA3 GLN 132 HG3 -0.21 -0.11 0.08 -0.04 2.39 2.11 1xsbA3 GLN 132 HE21 0.10 -0.07 0.13 -0.04 6.97 7.09 1xsbA3 GLN 132 HE22 0.06 -0.16 0.14 -0.04 7.69 7.69 1xsbA3 PHE 133 H -0.68 0.01 -0.66 -0.55 8.34 6.45 1xsbA3 PHE 133 HA -0.06 -0.01 0.43 -0.75 4.62 4.22 1xsbA3 PHE 133 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 1xsbA3 PHE 133 HB3 -0.12 -0.08 0.07 -0.04 3.06 2.89 1xsbA3 PHE 133 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.21 1xsbA3 PHE 133 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1xsbA3 PHE 133 HZ -0.33 -0.03 0.00 -0.04 7.32 6.92 1xsbA3 LYS 134 H 0.09 0.15 0.28 -0.55 8.42 8.38 1xsbA3 LYS 134 HA 0.02 0.15 0.41 -0.75 4.32 4.15 1xsbA3 LYS 134 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 1xsbA3 LYS 134 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 1xsbA3 LYS 134 HG2 0.01 -0.05 -0.16 -0.04 1.46 1.22 1xsbA3 LYS 134 HG3 0.01 0.04 0.05 -0.04 1.46 1.51 1xsbA3 LYS 134 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1xsbA3 LYS 134 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1xsbA3 LYS 134 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xsbA3 LYS 134 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xsbA3 GLU 135 H 0.03 0.07 -0.24 -0.55 8.60 7.92 1xsbA3 GLU 135 HA 0.04 0.08 0.35 -0.75 4.29 4.01 1xsbA3 GLU 135 HB2 0.04 0.01 -0.02 -0.04 2.09 2.07 1xsbA3 GLU 135 HB3 0.10 0.03 0.01 -0.04 1.99 2.08 1xsbA3 GLU 135 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 1xsbA3 GLU 135 HG3 -0.07 -0.10 0.06 -0.04 2.34 2.18 1xsbA3 MET 136 H 0.09 0.19 -0.29 -0.55 8.47 7.92 1xsbA3 MET 136 HA -0.07 0.03 0.56 -0.75 4.52 4.28 1xsbA3 MET 136 HB2 0.04 0.26 0.19 -0.04 2.15 2.59 1xsbA3 MET 136 HB3 -0.04 0.01 0.08 -0.04 2.03 2.04 1xsbA3 MET 136 HG2 0.21 -0.11 0.04 -0.04 2.63 2.73 1xsbA3 MET 136 HG3 0.22 0.09 0.07 -0.04 2.56 2.90 1xsbA3 MET 136 HE3 -0.38 0.00 0.01 -0.04 2.10 1.69 1xsbA3 LYS 137 H -0.00 0.71 0.02 -0.55 8.42 8.59 1xsbA3 LYS 137 HA -0.09 0.01 0.33 -0.75 4.32 3.81 1xsbA3 LYS 137 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.91 1xsbA3 LYS 137 HB3 -0.04 -0.09 -0.02 -0.04 1.79 1.61 1xsbA3 LYS 137 HG2 -0.05 -0.18 0.00 -0.04 1.46 1.18 1xsbA3 LYS 137 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.40 1xsbA3 LYS 137 HD2 -0.06 0.03 -0.39 -0.04 1.69 1.24 1xsbA3 LYS 137 HD3 -0.01 0.02 -0.61 -0.04 1.68 1.05 1xsbA3 LYS 137 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.79 1xsbA3 LYS 137 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1xsbA3 ALA 138 H -0.01 0.57 -0.52 -0.55 8.40 7.89 1xsbA3 ALA 138 HA -0.00 0.03 0.48 -0.75 4.34 4.09 1xsbA3 ALA 138 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1xsbA3 ALA 139 H -0.02 0.61 -0.04 -0.55 8.40 8.40 1xsbA3 ALA 139 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 1xsbA3 ALA 139 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 1xsbA3 LEU 140 H -0.18 1.13 -0.05 -0.55 8.37 8.72 1xsbA3 LEU 140 HA -0.58 -0.02 0.32 -0.75 4.35 3.31 1xsbA3 LEU 140 HB2 -0.28 0.12 -0.05 -0.04 1.64 1.39 1xsbA3 LEU 140 HB3 -0.74 -0.10 -0.06 -0.04 1.64 0.69 1xsbA3 LEU 140 HG -0.28 -0.01 0.01 -0.04 1.64 1.32 1xsbA3 LEU 140 HD13 -0.16 -0.05 -0.41 -0.04 0.93 0.27 1xsbA3 LEU 140 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.23 1xsbA3 GLN 141 H -0.11 0.26 -0.75 -0.55 8.47 7.33 1xsbA3 GLN 141 HA -0.02 -0.04 0.45 -0.75 4.36 4.00 1xsbA3 GLN 141 HB2 -0.02 0.13 0.43 -0.04 2.15 2.65 1xsbA3 GLN 141 HB3 0.02 -0.08 0.00 -0.04 2.02 1.92 1xsbA3 GLN 141 HG2 -0.05 -0.00 0.01 -0.04 2.40 2.32 1xsbA3 GLN 141 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.25 1xsbA3 GLN 141 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1xsbA3 GLN 141 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1xsbA3 GLU 142 H 0.04 1.17 0.15 -0.55 8.60 9.42 1xsbA3 GLU 142 HA 0.15 0.01 0.40 -0.75 4.29 4.09 1xsbA3 GLU 142 HB2 0.28 0.05 0.09 -0.04 2.09 2.46 1xsbA3 GLU 142 HB3 0.36 -0.05 0.01 -0.04 1.99 2.27 1xsbA3 GLU 142 HG2 0.10 -0.04 0.01 -0.04 2.34 2.37 1xsbA3 GLU 142 HG3 0.08 0.20 0.05 -0.04 2.34 2.63 1xsbA3 GLY 143 H -0.07 0.63 -0.30 -0.55 8.43 8.15 1xsbA3 GLY 143 HA2 -0.79 -0.02 0.33 -0.51 4.01 3.02 1xsbA3 GLY 143 HA3 -0.32 0.08 0.23 -0.51 4.01 3.49 1xsbA3 HIS 144 H 0.10 0.46 -0.24 -0.55 8.41 8.19 1xsbA3 HIS 144 HA 0.03 -0.01 0.34 -0.75 4.63 4.22 1xsbA3 HIS 144 HB2 0.27 0.03 0.11 -0.04 3.26 3.64 1xsbA3 HIS 144 HB3 0.07 0.11 0.12 -0.04 3.20 3.45 1xsbA3 HIS 144 HD2 0.03 0.06 -0.25 -0.04 6.97 6.77 1xsbA3 HIS 144 HE1 0.02 -0.07 0.01 -0.04 7.75 7.66 1xsbA3 GLN 145 H 0.14 0.59 -0.24 -0.55 8.47 8.42 1xsbA3 GLN 145 HA 0.08 -0.01 0.34 -0.75 4.36 4.01 1xsbA3 GLN 145 HB2 0.11 0.05 0.08 -0.04 2.15 2.35 1xsbA3 GLN 145 HB3 0.15 0.06 0.13 -0.04 2.02 2.32 1xsbA3 GLN 145 HG2 0.08 -0.05 -0.04 -0.04 2.40 2.35 1xsbA3 GLN 145 HG3 0.07 0.02 -0.15 -0.04 2.39 2.29 1xsbA3 GLN 145 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1xsbA3 GLN 145 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 1xsbA3 PHE 146 H 0.20 0.70 -0.18 -0.55 8.34 8.51 1xsbA3 PHE 146 HA 0.05 0.05 0.48 -0.75 4.62 4.44 1xsbA3 PHE 146 HB2 0.31 -0.02 0.06 -0.04 3.15 3.46 1xsbA3 PHE 146 HB3 0.06 0.04 0.13 -0.04 3.06 3.24 1xsbA3 PHE 146 HD2 0.07 0.01 -0.27 -0.04 7.28 7.05 1xsbA3 PHE 146 HE2 0.08 0.02 -0.11 -0.04 7.38 7.32 1xsbA3 PHE 146 HZ 0.09 0.01 -0.06 -0.04 7.32 7.32 1xsbA3 LEU 147 H 0.06 0.72 0.01 -0.55 8.37 8.61 1xsbA3 LEU 147 HA 0.04 -0.03 0.33 -0.75 4.35 3.94 1xsbA3 LEU 147 HB2 -0.30 0.06 0.07 -0.04 1.64 1.43 1xsbA3 LEU 147 HB3 -0.27 -0.04 -0.05 -0.04 1.64 1.25 1xsbA3 LEU 147 HG -0.24 0.23 0.06 -0.04 1.64 1.65 1xsbA3 LEU 147 HD13 -1.43 -0.03 -0.15 -0.04 0.93 -0.72 1xsbA3 LEU 147 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 1xsbA3 CYS 148 H -0.21 0.50 -0.46 -0.55 8.50 7.78 1xsbA3 CYS 148 HA -0.16 0.03 0.37 -0.75 4.58 4.07 1xsbA3 CYS 148 HB2 -0.13 0.15 0.04 -0.04 2.97 2.99 1xsbA3 CYS 148 HB3 -0.10 -0.07 0.06 -0.04 2.97 2.82 1xsbA3 SER 149 H -0.23 0.42 -0.66 -0.55 8.46 7.44 1xsbA3 SER 149 HA -0.14 0.04 0.64 -0.75 4.49 4.27 1xsbA3 SER 149 HB2 -0.41 0.13 0.25 -0.04 3.95 3.87 1xsbA3 SER 149 HB3 -0.39 -0.11 0.06 -0.04 3.93 3.46 1xsbA3 ILE 150 H -0.21 0.32 -0.40 -0.55 8.25 7.41 1xsbA3 ILE 150 HA -0.13 0.05 0.55 -0.75 4.18 3.90 1xsbA3 ILE 150 HB -0.03 -0.06 0.12 -0.04 1.89 1.88 1xsbA3 ILE 150 HG12 -0.21 -0.04 -0.06 -0.04 1.49 1.14 1xsbA3 ILE 150 HG13 -0.18 0.22 0.14 -0.04 1.21 1.35 1xsbA3 ILE 150 HG23 0.04 -0.00 0.07 -0.04 0.93 0.99 1xsbA3 ILE 150 HD13 0.18 -0.03 -0.01 -0.04 0.88 0.98 1xsbA3 GLU 151 H -0.01 0.06 0.03 -0.55 8.60 8.13 1xsbA3 GLU 151 HA -0.03 0.28 0.88 -0.75 4.29 4.67 1xsbA3 GLU 151 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 1xsbA3 GLU 151 HB3 0.01 -0.26 0.26 -0.04 1.99 1.96 1xsbA3 GLU 151 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.23 1xsbA3 GLU 151 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1xsbA3 ALA 152 H 0.01 -0.15 0.21 -0.55 8.40 7.92 1xsbA3 ALA 152 HA 0.00 0.23 0.67 -0.75 4.34 4.49 1xsbA3 ALA 152 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1xsbA3 LEU 153 H 0.03 -0.18 0.13 -0.55 8.37 7.80 1xsbA3 LEU 153 HA 0.06 0.30 0.68 -0.75 4.35 4.64 1xsbA3 LEU 153 HB2 0.03 0.06 -0.15 -0.04 1.64 1.54 1xsbA3 LEU 153 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 1xsbA3 LEU 153 HG 0.05 -0.01 0.05 -0.04 1.64 1.68 1xsbA3 LEU 153 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 1xsbA3 LEU 153 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87