============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 7 0.900 28.292 -0.091 10.553 -99.200 -91.000 TYR 38 0.840 46.027 14.435 3.463 -99.200 -91.000 TYR 43 0.840 39.369 2.318 2.880 -99.200 -91.000 TYR 47 0.840 30.572 2.646 5.669 -99.200 -91.000 HIS 53 0.900 43.012 20.537 9.412 -99.200 -91.000 TYR 54 0.840 39.271 24.936 0.356 -99.200 -91.000 PHE 59 1.000 35.750 20.789 5.157 -99.200 -91.000 HIS 64 0.900 27.566 8.621 0.919 -99.200 -91.000 PHE 75 1.000 24.312 9.658 4.210 -99.200 -91.000 HIS 119 0.900 9.556 5.114 1.770 -99.200 -91.000 HIS 123 0.900 3.846 7.073 9.379 -99.200 -91.000 PHE 126 1.000 9.224 14.131 7.469 -99.200 -91.000 PHE 132 1.000 17.628 29.928 2.545 -99.200 -91.000 TYR 135 0.840 18.807 25.599 -3.099 -99.200 -91.000 PHE 150 1.000 21.202 22.830 -15.959 -99.200 -91.000 TYR 160 0.840 23.687 1.874 -12.181 -99.200 -91.000 TYR 161 0.840 23.206 -2.765 -14.059 -99.200 -91.000 TYR 173 0.840 9.199 9.454 -9.394 -99.200 -91.000 PHE 210 1.000 15.009 8.799 -18.940 -99.200 -91.000 TRP 212 1.040 22.480 4.143 -18.488 -99.200 -91.000 TRP6 212 1.020 21.841 2.894 -16.569 -99.200 -91.000 HIS 218 0.900 36.658 23.560 -16.084 -99.200 -91.000 TYR 238 0.840 27.344 24.753 13.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bsxA1 MET 1 HA -0.00 -0.19 0.22 -0.75 4.52 3.79 2bsxA1 MET 1 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 2bsxA1 MET 1 HB3 -0.00 0.01 -0.07 -0.04 2.03 1.94 2bsxA1 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.62 2bsxA1 MET 1 HG3 0.00 0.04 0.03 -0.04 2.56 2.59 2bsxA1 MET 1 HE3 -0.00 -0.04 0.05 -0.04 2.10 2.07 2bsxA1 ASP 2 H -0.00 -0.10 0.03 -0.55 8.40 7.78 2bsxA1 ASP 2 HA -0.00 0.10 0.19 -0.75 4.63 4.16 2bsxA1 ASP 2 HB2 -0.00 -0.00 -0.08 -0.04 2.71 2.58 2bsxA1 ASP 2 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.63 2bsxA1 ASN 3 H -0.00 0.22 -0.01 -0.55 8.53 8.18 2bsxA1 ASN 3 HA 0.00 -0.02 0.19 -0.75 4.76 4.18 2bsxA1 ASN 3 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 2bsxA1 ASN 3 HB3 0.00 0.10 0.14 -0.04 2.79 2.99 2bsxA1 ASN 3 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 2bsxA1 ASN 3 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2bsxA1 LEU 4 H -0.00 -0.02 -0.03 -0.55 8.37 7.77 2bsxA1 LEU 4 HA -0.01 0.10 0.06 -0.75 4.35 3.74 2bsxA1 LEU 4 HB2 -0.00 -0.06 0.18 -0.04 1.64 1.72 2bsxA1 LEU 4 HB3 -0.01 -0.05 0.21 -0.04 1.64 1.75 2bsxA1 LEU 4 HG -0.01 0.09 0.04 -0.04 1.64 1.72 2bsxA1 LEU 4 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2bsxA1 LEU 4 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.78 2bsxA1 LEU 5 H -0.00 0.04 0.06 -0.55 8.37 7.92 2bsxA1 LEU 5 HA -0.01 -0.05 0.32 -0.75 4.35 3.85 2bsxA1 LEU 5 HB2 -0.00 0.20 0.11 -0.04 1.64 1.91 2bsxA1 LEU 5 HB3 -0.01 -0.26 0.02 -0.04 1.64 1.35 2bsxA1 LEU 5 HG 0.00 0.05 -0.18 -0.04 1.64 1.47 2bsxA1 LEU 5 HD13 0.01 0.00 -0.18 -0.04 0.93 0.72 2bsxA1 LEU 5 HD23 0.00 0.02 0.06 -0.04 0.89 0.92 2bsxA1 ARG 6 H -0.02 0.12 0.00 -0.55 8.46 8.00 2bsxA1 ARG 6 HA -0.10 0.19 0.26 -0.75 4.34 3.94 2bsxA1 ARG 6 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 2bsxA1 ARG 6 HB3 -0.12 -0.05 0.05 -0.04 1.80 1.64 2bsxA1 ARG 6 HG2 -0.39 0.01 -0.09 -0.04 1.67 1.16 2bsxA1 ARG 6 HG3 -0.14 0.04 0.02 -0.04 1.67 1.55 2bsxA1 ARG 6 HD2 -0.14 -0.03 -0.05 -0.04 3.22 2.97 2bsxA1 ARG 6 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 2bsxA1 HIS 7 H 0.00 -0.04 -0.12 -0.55 8.41 7.71 2bsxA1 HIS 7 HA -0.06 0.28 0.88 -0.75 4.63 4.97 2bsxA1 HIS 7 HB2 -0.40 -0.03 -0.07 -0.04 3.26 2.71 2bsxA1 HIS 7 HB3 -0.59 0.02 -0.11 -0.04 3.20 2.49 2bsxA1 HIS 7 HD2 0.04 -0.01 -0.06 -0.04 6.97 6.89 2bsxA1 HIS 7 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 2bsxA1 LEU 8 H -0.06 -0.05 -0.07 -0.55 8.37 7.65 2bsxA1 LEU 8 HA 0.04 0.18 0.56 -0.75 4.35 4.38 2bsxA1 LEU 8 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.45 2bsxA1 LEU 8 HB3 0.03 0.05 -0.04 -0.04 1.64 1.63 2bsxA1 LEU 8 HG -0.05 -0.09 -0.02 -0.04 1.64 1.43 2bsxA1 LEU 8 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 2bsxA1 LEU 8 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 2bsxA1 LYS 9 H -0.01 0.17 -0.32 -0.55 8.42 7.71 2bsxA1 LYS 9 HA -0.00 0.40 0.37 -0.75 4.32 4.33 2bsxA1 LYS 9 HB2 0.05 0.01 -0.50 -0.04 1.87 1.39 2bsxA1 LYS 9 HB3 0.03 -0.05 0.15 -0.04 1.79 1.87 2bsxA1 LYS 9 HG2 -0.02 0.12 0.02 -0.04 1.46 1.55 2bsxA1 LYS 9 HG3 -0.00 0.01 -0.26 -0.04 1.46 1.16 2bsxA1 LYS 9 HD2 0.02 -0.09 -0.05 -0.04 1.69 1.54 2bsxA1 LYS 9 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2bsxA1 LYS 9 HE2 -0.03 0.07 0.04 -0.04 2.99 3.02 2bsxA1 LYS 9 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 2bsxA1 ILE 10 H 0.01 -0.12 -0.48 -0.55 8.25 7.11 2bsxA1 ILE 10 HA 0.02 0.25 0.58 -0.75 4.18 4.28 2bsxA1 ILE 10 HB 0.02 -0.07 0.01 -0.04 1.89 1.80 2bsxA1 ILE 10 HG12 0.02 -0.11 -0.24 -0.04 1.49 1.12 2bsxA1 ILE 10 HG13 0.01 0.03 -0.39 -0.04 1.21 0.82 2bsxA1 ILE 10 HG23 0.03 0.08 -0.27 -0.04 0.93 0.73 2bsxA1 ILE 10 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 2bsxA1 SER 11 H 0.01 0.15 0.00 -0.55 8.46 8.09 2bsxA1 SER 11 HA 0.01 0.11 0.44 -0.75 4.49 4.29 2bsxA1 SER 11 HB2 0.01 0.12 0.01 -0.04 3.95 4.05 2bsxA1 SER 11 HB3 0.01 -0.06 -0.06 -0.04 3.93 3.78 2bsxA1 LYS 12 H 0.00 0.14 0.08 -0.55 8.42 8.10 2bsxA1 LYS 12 HA 0.00 0.14 0.48 -0.75 4.32 4.19 2bsxA1 LYS 12 HB2 0.00 -0.11 0.11 -0.04 1.87 1.83 2bsxA1 LYS 12 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 2bsxA1 LYS 12 HG2 0.00 0.11 0.10 -0.04 1.46 1.63 2bsxA1 LYS 12 HG3 0.00 0.03 0.18 -0.04 1.46 1.63 2bsxA1 LYS 12 HD2 0.00 -0.09 0.05 -0.04 1.69 1.61 2bsxA1 LYS 12 HD3 0.00 -0.04 0.03 -0.04 1.68 1.62 2bsxA1 LYS 12 HE2 -0.00 0.05 0.08 -0.04 2.99 3.07 2bsxA1 LYS 12 HE3 -0.00 0.05 0.17 -0.04 2.99 3.17 2bsxA1 GLU 13 H 0.01 -0.02 -0.28 -0.55 8.60 7.76 2bsxA1 GLU 13 HA 0.01 0.32 0.80 -0.75 4.29 4.67 2bsxA1 GLU 13 HB2 0.01 -0.08 0.04 -0.04 2.09 2.01 2bsxA1 GLU 13 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 2bsxA1 GLU 13 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2bsxA1 GLU 13 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 2bsxA1 GLN 14 H 0.01 0.25 -0.52 -0.55 8.47 7.67 2bsxA1 GLN 14 HA 0.01 0.21 0.73 -0.75 4.36 4.56 2bsxA1 GLN 14 HB2 0.01 0.10 -0.05 -0.04 2.15 2.17 2bsxA1 GLN 14 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2bsxA1 GLN 14 HG2 0.01 0.10 -0.19 -0.04 2.40 2.29 2bsxA1 GLN 14 HG3 0.01 -0.18 -0.10 -0.04 2.39 2.08 2bsxA1 GLN 14 HE21 0.02 0.21 0.03 -0.04 6.97 7.19 2bsxA1 GLN 14 HE22 0.02 -0.29 0.05 -0.04 7.69 7.42 2bsxA1 ILE 15 H 0.01 0.10 -0.32 -0.55 8.25 7.49 2bsxA1 ILE 15 HA 0.01 -0.05 0.56 -0.75 4.18 3.94 2bsxA1 ILE 15 HB -0.00 0.22 -0.06 -0.04 1.89 2.00 2bsxA1 ILE 15 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2bsxA1 ILE 15 HG13 0.01 0.02 -0.06 -0.04 1.21 1.13 2bsxA1 ILE 15 HG23 -0.00 0.06 -0.24 -0.04 0.93 0.71 2bsxA1 ILE 15 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 2bsxA1 THR 16 H 0.01 -0.01 0.10 -0.55 8.28 7.83 2bsxA1 THR 16 HA -0.00 0.20 0.57 -0.75 4.39 4.41 2bsxA1 THR 16 HB 0.03 0.04 0.21 -0.04 4.32 4.56 2bsxA1 THR 16 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.04 2bsxA1 PRO 17 HA -0.20 0.24 0.82 -0.51 4.44 4.79 2bsxA1 PRO 17 HB2 -0.07 -0.01 0.16 -0.04 2.28 2.32 2bsxA1 PRO 17 HB3 -0.56 0.03 0.15 -0.04 2.02 1.59 2bsxA1 PRO 17 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2bsxA1 PRO 17 HG3 -0.06 0.10 0.08 -0.04 2.03 2.12 2bsxA1 PRO 17 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 2bsxA1 PRO 17 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 2bsxA1 VAL 18 H 0.02 0.19 0.09 -0.55 8.24 7.98 2bsxA1 VAL 18 HA -0.05 0.19 0.99 -0.75 4.13 4.50 2bsxA1 VAL 18 HB 0.02 0.02 0.07 -0.04 2.12 2.20 2bsxA1 VAL 18 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.67 2bsxA1 VAL 18 HG23 0.05 0.01 -0.18 -0.04 0.95 0.78 2bsxA1 VAL 19 H -0.03 0.70 0.38 -0.55 8.24 8.74 2bsxA1 VAL 19 HA 0.10 0.15 0.77 -0.75 4.13 4.39 2bsxA1 VAL 19 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2bsxA1 VAL 19 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 2bsxA1 VAL 19 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 2bsxA1 LEU 20 H 0.14 0.75 0.17 -0.55 8.37 8.88 2bsxA1 LEU 20 HA -0.00 0.26 1.08 -0.75 4.35 4.93 2bsxA1 LEU 20 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 2bsxA1 LEU 20 HB3 0.12 0.02 0.22 -0.04 1.64 1.96 2bsxA1 LEU 20 HG 0.01 -0.05 -0.27 -0.04 1.64 1.29 2bsxA1 LEU 20 HD13 -0.05 0.05 -0.14 -0.04 0.93 0.75 2bsxA1 LEU 20 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2bsxA1 VAL 21 H 0.06 0.53 0.24 -0.55 8.24 8.51 2bsxA1 VAL 21 HA 0.07 0.51 1.04 -0.75 4.13 4.99 2bsxA1 VAL 21 HB 0.47 -0.01 0.01 -0.04 2.12 2.56 2bsxA1 VAL 21 HG13 0.22 -0.01 -0.20 -0.04 0.97 0.94 2bsxA1 VAL 21 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.06 2bsxA1 VAL 22 H -0.12 0.38 0.25 -0.55 8.24 8.21 2bsxA1 VAL 22 HA -0.03 0.30 0.93 -0.75 4.13 4.58 2bsxA1 VAL 22 HB -0.06 -0.14 0.17 -0.04 2.12 2.05 2bsxA1 VAL 22 HG13 -0.03 0.06 -0.15 -0.04 0.97 0.81 2bsxA1 VAL 22 HG23 -0.10 -0.01 -0.31 -0.04 0.95 0.48 2bsxA1 GLY 23 H -0.08 0.15 0.19 -0.55 8.43 8.15 2bsxA1 GLY 23 HA2 -0.35 0.12 0.50 -0.51 4.01 3.77 2bsxA1 GLY 23 HA3 -0.03 0.02 0.24 -0.51 4.01 3.73 2bsxA1 ASP 24 H -0.09 0.12 0.08 -0.55 8.40 7.97 2bsxA1 ASP 24 HA -0.07 0.24 0.69 -0.75 4.63 4.73 2bsxA1 ASP 24 HB2 -0.04 0.05 0.04 -0.04 2.71 2.71 2bsxA1 ASP 24 HB3 -0.05 -0.02 0.15 -0.04 2.70 2.73 2bsxA1 PRO 25 HA -0.16 0.10 0.28 -0.51 4.44 4.16 2bsxA1 PRO 25 HB2 -0.23 0.08 0.00 -0.04 2.28 2.09 2bsxA1 PRO 25 HB3 -0.31 0.02 0.13 -0.04 2.02 1.82 2bsxA1 PRO 25 HG2 0.07 0.09 0.06 -0.04 2.03 2.21 2bsxA1 PRO 25 HG3 -0.08 0.27 0.12 -0.04 2.03 2.30 2bsxA1 PRO 25 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 2bsxA1 PRO 25 HD3 -0.06 0.16 0.35 -0.04 3.65 4.06 2bsxA1 GLY 26 H -0.06 0.11 -0.36 -0.55 8.43 7.57 2bsxA1 GLY 26 HA2 -0.06 0.18 0.57 -0.51 4.01 4.19 2bsxA1 GLY 26 HA3 -0.04 0.09 0.27 -0.51 4.01 3.82 2bsxA1 ARG 27 H -0.08 0.40 -0.24 -0.55 8.46 8.00 2bsxA1 ARG 27 HA -0.05 0.14 0.74 -0.75 4.34 4.41 2bsxA1 ARG 27 HB2 -0.06 0.08 0.06 -0.04 1.90 1.94 2bsxA1 ARG 27 HB3 -0.05 0.05 0.05 -0.04 1.80 1.82 2bsxA1 ARG 27 HG2 -0.04 -0.11 -0.21 -0.04 1.67 1.27 2bsxA1 ARG 27 HG3 -0.04 -0.06 0.00 -0.04 1.67 1.53 2bsxA1 ARG 27 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.16 2bsxA1 ARG 27 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.15 2bsxA1 VAL 28 H -0.11 0.12 -0.19 -0.55 8.24 7.51 2bsxA1 VAL 28 HA -0.09 0.11 0.55 -0.75 4.13 3.94 2bsxA1 VAL 28 HB -0.16 0.21 0.09 -0.04 2.12 2.22 2bsxA1 VAL 28 HG13 -0.12 0.03 -0.13 -0.04 0.97 0.71 2bsxA1 VAL 28 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.72 2bsxA1 ASP 29 H -0.11 0.13 -0.50 -0.55 8.40 7.38 2bsxA1 ASP 29 HA -0.18 0.13 0.48 -0.75 4.63 4.31 2bsxA1 ASP 29 HB2 -0.07 0.14 0.06 -0.04 2.71 2.80 2bsxA1 ASP 29 HB3 -0.08 0.03 -0.03 -0.04 2.70 2.58 2bsxA1 LYS 30 H -0.07 0.11 -0.18 -0.55 8.42 7.72 2bsxA1 LYS 30 HA -0.05 0.14 0.47 -0.75 4.32 4.12 2bsxA1 LYS 30 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 2bsxA1 LYS 30 HB3 -0.03 0.03 0.12 -0.04 1.79 1.87 2bsxA1 LYS 30 HG2 -0.03 0.01 0.01 -0.04 1.46 1.40 2bsxA1 LYS 30 HG3 -0.04 0.24 0.26 -0.04 1.46 1.88 2bsxA1 LYS 30 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.49 2bsxA1 LYS 30 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2bsxA1 LYS 30 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2bsxA1 LYS 30 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 2bsxA1 ILE 31 H -0.09 0.08 -0.80 -0.55 8.25 6.89 2bsxA1 ILE 31 HA -0.05 0.14 0.67 -0.75 4.18 4.18 2bsxA1 ILE 31 HB -0.07 0.05 0.05 -0.04 1.89 1.89 2bsxA1 ILE 31 HG12 -0.05 -0.00 -0.09 -0.04 1.49 1.31 2bsxA1 ILE 31 HG13 -0.05 0.19 -0.04 -0.04 1.21 1.27 2bsxA1 ILE 31 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.65 2bsxA1 ILE 31 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 2bsxA1 LYS 32 H -0.15 0.53 -0.02 -0.55 8.42 8.23 2bsxA1 LYS 32 HA -0.25 0.00 0.44 -0.75 4.32 3.76 2bsxA1 LYS 32 HB2 -0.30 0.26 0.28 -0.04 1.87 2.06 2bsxA1 LYS 32 HB3 -0.33 0.22 0.02 -0.04 1.79 1.66 2bsxA1 LYS 32 HG2 -2.07 0.01 -0.08 -0.04 1.46 -0.72 2bsxA1 LYS 32 HG3 -0.91 -0.04 -0.02 -0.04 1.46 0.45 2bsxA1 LYS 32 HD2 -0.38 0.02 -0.02 -0.04 1.69 1.26 2bsxA1 LYS 32 HD3 -0.84 -0.02 -0.07 -0.04 1.68 0.71 2bsxA1 LYS 32 HE2 -0.32 -0.02 -0.07 -0.04 2.99 2.54 2bsxA1 LYS 32 HE3 -0.25 -0.01 -0.14 -0.04 2.99 2.54 2bsxA1 VAL 33 H -0.08 0.07 -0.87 -0.55 8.24 6.81 2bsxA1 VAL 33 HA 0.03 0.07 0.26 -0.75 4.13 3.74 2bsxA1 VAL 33 HB -0.03 0.07 -0.04 -0.04 2.12 2.09 2bsxA1 VAL 33 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2bsxA1 VAL 33 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2bsxA1 VAL 34 H -0.00 0.21 -0.15 -0.55 8.24 7.74 2bsxA1 VAL 34 HA 0.06 0.13 0.50 -0.75 4.13 4.06 2bsxA1 VAL 34 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 2bsxA1 VAL 34 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 2bsxA1 VAL 34 HG23 -0.03 0.00 0.07 -0.04 0.95 0.95 2bsxA1 CYS 35 H 0.06 0.16 -0.44 -0.55 8.50 7.74 2bsxA1 CYS 35 HA 0.31 -0.02 0.42 -0.75 4.58 4.53 2bsxA1 CYS 35 HB2 0.13 0.14 -0.04 -0.04 2.97 3.15 2bsxA1 CYS 35 HB3 0.14 0.03 0.19 -0.04 2.97 3.29 2bsxA1 ASP 36 H 0.20 0.50 0.41 -0.55 8.40 8.96 2bsxA1 ASP 36 HA 0.07 0.16 0.74 -0.75 4.63 4.84 2bsxA1 ASP 36 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 2bsxA1 ASP 36 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 2bsxA1 SER 37 H 0.12 0.32 0.29 -0.55 8.46 8.65 2bsxA1 SER 37 HA -0.03 0.15 0.37 -0.75 4.49 4.23 2bsxA1 SER 37 HB2 -0.22 0.02 0.08 -0.04 3.95 3.80 2bsxA1 SER 37 HB3 -0.12 0.09 0.09 -0.04 3.93 3.95 2bsxA1 TYR 38 H -0.30 0.24 0.19 -0.55 8.29 7.86 2bsxA1 TYR 38 HA 0.18 0.23 0.69 -0.75 4.56 4.91 2bsxA1 TYR 38 HB2 0.01 -0.04 0.09 -0.04 3.06 3.08 2bsxA1 TYR 38 HB3 0.01 0.04 0.03 -0.04 2.98 3.02 2bsxA1 TYR 38 HD2 0.00 -0.01 -0.25 -0.04 7.15 6.85 2bsxA1 TYR 38 HE2 -0.00 0.02 -0.09 -0.04 6.85 6.74 2bsxA1 VAL 39 H 0.22 0.56 0.25 -0.55 8.24 8.72 2bsxA1 VAL 39 HA 0.06 0.14 0.71 -0.75 4.13 4.28 2bsxA1 VAL 39 HB 0.09 -0.10 0.17 -0.04 2.12 2.24 2bsxA1 VAL 39 HG13 0.04 0.04 -0.00 -0.04 0.97 1.01 2bsxA1 VAL 39 HG23 0.13 0.03 -0.17 -0.04 0.95 0.89 2bsxA1 ASP 40 H 0.18 0.15 0.08 -0.55 8.40 8.26 2bsxA1 ASP 40 HA 0.08 0.09 0.88 -0.75 4.63 4.92 2bsxA1 ASP 40 HB2 0.12 -0.01 0.15 -0.04 2.71 2.92 2bsxA1 ASP 40 HB3 0.07 0.03 -0.07 -0.04 2.70 2.68 2bsxA1 LEU 41 H 0.04 0.53 0.30 -0.55 8.37 8.69 2bsxA1 LEU 41 HA 0.04 0.21 0.74 -0.75 4.35 4.59 2bsxA1 LEU 41 HB2 0.03 -0.08 -0.35 -0.04 1.64 1.20 2bsxA1 LEU 41 HB3 0.03 -0.01 -0.15 -0.04 1.64 1.48 2bsxA1 LEU 41 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 2bsxA1 LEU 41 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bsxA1 LEU 41 HD23 0.04 0.03 -0.21 -0.04 0.89 0.70 2bsxA1 ALA 42 H 0.04 0.30 0.28 -0.55 8.40 8.47 2bsxA1 ALA 42 HA 0.07 0.04 0.43 -0.75 4.34 4.13 2bsxA1 ALA 42 HB3 0.06 0.07 0.01 -0.04 1.41 1.51 2bsxA1 TYR 43 H 0.16 0.22 0.07 -0.55 8.29 8.19 2bsxA1 TYR 43 HA 0.04 0.14 0.55 -0.75 4.56 4.54 2bsxA1 TYR 43 HB2 0.02 -0.00 0.02 -0.04 3.06 3.05 2bsxA1 TYR 43 HB3 0.02 -0.01 0.16 -0.04 2.98 3.11 2bsxA1 TYR 43 HD2 0.01 0.06 -0.21 -0.04 7.15 6.97 2bsxA1 TYR 43 HE2 -0.03 0.10 -0.08 -0.04 6.85 6.80 2bsxA1 ASN 44 H 0.34 0.47 0.03 -0.55 8.53 8.82 2bsxA1 ASN 44 HA 0.06 0.11 0.91 -0.75 4.76 5.09 2bsxA1 ASN 44 HB2 0.11 0.02 -0.13 -0.04 2.88 2.83 2bsxA1 ASN 44 HB3 0.20 0.22 0.07 -0.04 2.79 3.24 2bsxA1 ASN 44 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 2bsxA1 ASN 44 HD22 0.14 0.39 0.06 -0.04 7.74 8.28 2bsxA1 ARG 45 H 0.02 0.12 0.14 -0.55 8.46 8.18 2bsxA1 ARG 45 HA -0.01 0.04 0.31 -0.75 4.34 3.92 2bsxA1 ARG 45 HB2 0.23 0.10 0.06 -0.04 1.90 2.25 2bsxA1 ARG 45 HB3 0.05 -0.09 0.21 -0.04 1.80 1.93 2bsxA1 ARG 45 HG2 0.07 0.01 0.07 -0.04 1.67 1.77 2bsxA1 ARG 45 HG3 0.10 0.00 0.01 -0.04 1.67 1.74 2bsxA1 ARG 45 HD2 0.29 0.08 -0.05 -0.04 3.22 3.50 2bsxA1 ARG 45 HD3 0.28 -0.05 -0.00 -0.04 3.22 3.40 2bsxA1 GLU 46 H -0.14 0.08 0.15 -0.55 8.60 8.14 2bsxA1 GLU 46 HA -0.04 0.03 0.46 -0.75 4.29 3.98 2bsxA1 GLU 46 HB2 -0.64 0.04 -0.05 -0.04 2.09 1.40 2bsxA1 GLU 46 HB3 -0.21 -0.07 0.17 -0.04 1.99 1.84 2bsxA1 GLU 46 HG2 -0.15 -0.01 0.08 -0.04 2.34 2.22 2bsxA1 GLU 46 HG3 -0.29 -0.01 0.13 -0.04 2.34 2.12 2bsxA1 TYR 47 H 0.16 0.82 -0.57 -0.55 8.29 8.14 2bsxA1 TYR 47 HA 0.01 0.37 0.97 -0.75 4.56 5.15 2bsxA1 TYR 47 HB2 0.09 0.19 0.17 -0.04 3.06 3.47 2bsxA1 TYR 47 HB3 0.05 -0.09 0.00 -0.04 2.98 2.90 2bsxA1 TYR 47 HD2 0.06 0.17 -0.09 -0.04 7.15 7.24 2bsxA1 TYR 47 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2bsxA1 LYS 48 H -0.14 0.11 0.15 -0.55 8.42 7.99 2bsxA1 LYS 48 HA -0.17 0.17 0.83 -0.75 4.32 4.39 2bsxA1 LYS 48 HB2 -0.95 -0.05 0.15 -0.04 1.87 0.98 2bsxA1 LYS 48 HB3 -0.31 -0.11 0.23 -0.04 1.79 1.55 2bsxA1 LYS 48 HG2 -0.21 0.16 -0.03 -0.04 1.46 1.33 2bsxA1 LYS 48 HG3 -0.54 -0.00 0.12 -0.04 1.46 1.00 2bsxA1 LYS 48 HD2 -0.24 -0.08 -0.03 -0.04 1.69 1.30 2bsxA1 LYS 48 HD3 -0.20 0.00 -0.04 -0.04 1.68 1.40 2bsxA1 LYS 48 HE2 -0.74 -0.10 0.04 -0.04 2.99 2.14 2bsxA1 LYS 48 HE3 -0.24 0.19 0.06 -0.04 2.99 2.96 2bsxA1 SER 49 H -0.00 0.84 0.51 -0.55 8.46 9.27 2bsxA1 SER 49 HA -0.01 0.25 1.12 -0.75 4.49 5.10 2bsxA1 SER 49 HB2 0.04 0.09 0.07 -0.04 3.95 4.11 2bsxA1 SER 49 HB3 0.03 -0.06 0.03 -0.04 3.93 3.88 2bsxA1 VAL 50 H 0.00 0.23 0.23 -0.55 8.24 8.15 2bsxA1 VAL 50 HA 0.02 0.16 0.97 -0.75 4.13 4.53 2bsxA1 VAL 50 HB -0.05 0.18 0.01 -0.04 2.12 2.22 2bsxA1 VAL 50 HG13 -0.05 -0.02 -0.30 -0.04 0.97 0.55 2bsxA1 VAL 50 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 2bsxA1 GLU 51 H 0.05 0.86 0.37 -0.55 8.60 9.33 2bsxA1 GLU 51 HA -0.08 0.11 0.75 -0.75 4.29 4.31 2bsxA1 GLU 51 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 2bsxA1 GLU 51 HB3 0.07 -0.10 0.14 -0.04 1.99 2.06 2bsxA1 GLU 51 HG2 -0.23 0.03 -0.08 -0.04 2.34 2.03 2bsxA1 GLU 51 HG3 -0.05 0.04 -0.01 -0.04 2.34 2.28 2bsxA1 CYS 52 H -0.27 0.64 0.24 -0.55 8.50 8.56 2bsxA1 CYS 52 HA -0.06 0.15 1.00 -0.75 4.58 4.91 2bsxA1 CYS 52 HB2 -0.74 0.17 0.07 -0.04 2.97 2.42 2bsxA1 CYS 52 HB3 -0.52 -0.02 -0.07 -0.04 2.97 2.32 2bsxA1 HIS 53 H 0.08 0.56 0.33 -0.55 8.41 8.84 2bsxA1 HIS 53 HA -0.12 0.40 1.00 -0.75 4.63 5.15 2bsxA1 HIS 53 HB2 -0.01 -0.12 0.17 -0.04 3.26 3.26 2bsxA1 HIS 53 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.06 2bsxA1 HIS 53 HD2 -0.02 0.07 -0.46 -0.04 6.97 6.52 2bsxA1 HIS 53 HE1 -0.01 0.01 -0.13 -0.04 7.75 7.57 2bsxA1 TYR 54 H 0.14 0.77 0.22 -0.55 8.29 8.87 2bsxA1 TYR 54 HA 0.07 0.02 0.77 -0.75 4.56 4.66 2bsxA1 TYR 54 HB2 0.08 0.00 -0.25 -0.04 3.06 2.85 2bsxA1 TYR 54 HB3 0.28 0.04 -0.06 -0.04 2.98 3.21 2bsxA1 TYR 54 HD2 0.11 0.01 -0.12 -0.04 7.15 7.12 2bsxA1 TYR 54 HE2 0.04 0.08 -0.10 -0.04 6.85 6.83 2bsxA1 LYS 55 H -0.32 0.18 0.13 -0.55 8.42 7.85 2bsxA1 LYS 55 HA -0.13 0.05 0.33 -0.75 4.32 3.81 2bsxA1 LYS 55 HB2 0.01 0.06 -0.10 -0.04 1.87 1.80 2bsxA1 LYS 55 HB3 -0.06 0.05 0.17 -0.04 1.79 1.90 2bsxA1 LYS 55 HG2 -0.44 0.02 0.07 -0.04 1.46 1.07 2bsxA1 LYS 55 HG3 -0.95 -0.04 -0.09 -0.04 1.46 0.34 2bsxA1 LYS 55 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2bsxA1 LYS 55 HD3 -0.05 0.02 0.01 -0.04 1.68 1.61 2bsxA1 LYS 55 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.83 2bsxA1 LYS 55 HE3 -0.21 0.01 -0.00 -0.04 2.99 2.75 2bsxA1 GLY 56 H 0.03 0.03 -0.31 -0.55 8.43 7.63 2bsxA1 GLY 56 HA2 0.04 -0.03 0.23 -0.51 4.01 3.75 2bsxA1 GLY 56 HA3 0.03 0.14 0.49 -0.51 4.01 4.16 2bsxA1 GLN 57 H 0.12 0.42 -0.20 -0.55 8.47 8.27 2bsxA1 GLN 57 HA 0.09 0.19 0.93 -0.75 4.36 4.82 2bsxA1 GLN 57 HB2 0.18 0.06 0.01 -0.04 2.15 2.37 2bsxA1 GLN 57 HB3 0.24 0.02 -0.05 -0.04 2.02 2.19 2bsxA1 GLN 57 HG2 0.11 -0.05 -0.13 -0.04 2.40 2.29 2bsxA1 GLN 57 HG3 0.09 0.03 -0.03 -0.04 2.39 2.44 2bsxA1 GLN 57 HE21 0.05 0.06 -0.02 -0.04 6.97 7.02 2bsxA1 GLN 57 HE22 0.11 -0.03 -0.15 -0.04 7.69 7.58 2bsxA1 LYS 58 H 0.05 0.20 0.20 -0.55 8.42 8.33 2bsxA1 LYS 58 HA -0.38 0.38 1.10 -0.75 4.32 4.67 2bsxA1 LYS 58 HB2 -0.30 -0.00 -0.00 -0.04 1.87 1.52 2bsxA1 LYS 58 HB3 -0.42 -0.02 -0.00 -0.04 1.79 1.30 2bsxA1 LYS 58 HG2 0.00 0.00 0.05 -0.04 1.46 1.47 2bsxA1 LYS 58 HG3 0.00 -0.02 0.14 -0.04 1.46 1.54 2bsxA1 LYS 58 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.53 2bsxA1 LYS 58 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2bsxA1 LYS 58 HE2 0.02 0.04 -0.02 -0.04 2.99 2.98 2bsxA1 LYS 58 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2bsxA1 PHE 59 H -0.54 0.66 0.33 -0.55 8.34 8.23 2bsxA1 PHE 59 HA -0.04 0.07 0.57 -0.75 4.62 4.46 2bsxA1 PHE 59 HB2 -0.02 0.05 -0.11 -0.04 3.15 3.02 2bsxA1 PHE 59 HB3 -0.01 0.09 -0.02 -0.04 3.06 3.08 2bsxA1 PHE 59 HD2 -0.01 0.15 -0.44 -0.04 7.28 6.94 2bsxA1 PHE 59 HE2 0.02 -0.00 -0.16 -0.04 7.38 7.20 2bsxA1 PHE 59 HZ -0.09 -0.03 -0.11 -0.04 7.32 7.05 2bsxA1 LEU 60 H 0.11 0.28 0.34 -0.55 8.37 8.56 2bsxA1 LEU 60 HA -0.01 0.27 0.84 -0.75 4.35 4.70 2bsxA1 LEU 60 HB2 0.06 0.00 0.29 -0.04 1.64 1.95 2bsxA1 LEU 60 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 2bsxA1 LEU 60 HG 0.02 -0.08 0.06 -0.04 1.64 1.60 2bsxA1 LEU 60 HD13 0.00 0.03 0.05 -0.04 0.93 0.98 2bsxA1 LEU 60 HD23 0.03 -0.04 0.01 -0.04 0.89 0.84 2bsxA1 CYS 61 H 0.00 0.50 0.31 -0.55 8.50 8.76 2bsxA1 CYS 61 HA 0.07 0.32 0.71 -0.75 4.58 4.92 2bsxA1 CYS 61 HB2 0.04 0.03 0.03 -0.04 2.97 3.03 2bsxA1 CYS 61 HB3 -0.03 -0.04 0.15 -0.04 2.97 3.00 2bsxA1 VAL 62 H 0.04 0.65 0.33 -0.55 8.24 8.70 2bsxA1 VAL 62 HA 0.01 0.41 0.91 -0.75 4.13 4.69 2bsxA1 VAL 62 HB 0.10 -0.07 -0.06 -0.04 2.12 2.05 2bsxA1 VAL 62 HG13 0.09 0.02 -0.19 -0.04 0.97 0.85 2bsxA1 VAL 62 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 2bsxA1 SER 63 H -0.01 0.36 0.22 -0.55 8.46 8.49 2bsxA1 SER 63 HA -0.20 0.33 1.20 -0.75 4.49 5.06 2bsxA1 SER 63 HB2 -0.18 -0.10 -0.45 -0.04 3.95 3.18 2bsxA1 SER 63 HB3 -0.13 -0.05 -0.17 -0.04 3.93 3.53 2bsxA1 HIS 64 H -0.77 0.44 0.25 -0.55 8.41 7.78 2bsxA1 HIS 64 HA 0.10 0.19 0.81 -0.75 4.63 4.98 2bsxA1 HIS 64 HB2 -0.16 -0.12 0.24 -0.04 3.26 3.18 2bsxA1 HIS 64 HB3 -0.11 -0.01 0.07 -0.04 3.20 3.11 2bsxA1 HIS 64 HD2 0.01 0.33 -0.16 -0.04 6.97 7.10 2bsxA1 HIS 64 HE1 0.23 0.11 -0.30 -0.04 7.75 7.75 2bsxA1 GLY 65 H -0.17 0.27 -0.06 -0.55 8.43 7.93 2bsxA1 GLY 65 HA2 -0.08 0.21 0.46 -0.51 4.01 4.09 2bsxA1 GLY 65 HA3 -0.12 -0.04 0.43 -0.51 4.01 3.77 2bsxA1 VAL 66 H -0.04 0.13 0.16 -0.55 8.24 7.95 2bsxA1 VAL 66 HA 0.04 0.02 0.55 -0.75 4.13 3.98 2bsxA1 VAL 66 HB -0.04 0.03 0.20 -0.04 2.12 2.27 2bsxA1 VAL 66 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.79 2bsxA1 VAL 66 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.86 2bsxA1 GLY 67 H 0.03 0.12 0.17 -0.55 8.43 8.21 2bsxA1 GLY 67 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 2bsxA1 GLY 67 HA3 0.01 0.18 0.52 -0.51 4.01 4.21 2bsxA1 SER 68 H 0.00 0.20 0.19 -0.55 8.46 8.30 2bsxA1 SER 68 HA -0.06 0.10 0.05 -0.75 4.49 3.83 2bsxA1 SER 68 HB2 0.01 0.00 0.19 -0.04 3.95 4.11 2bsxA1 SER 68 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 2bsxA1 ALA 69 H -0.02 0.15 0.10 -0.55 8.40 8.08 2bsxA1 ALA 69 HA -0.04 0.11 0.54 -0.75 4.34 4.20 2bsxA1 ALA 69 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 2bsxA1 GLY 70 H -0.04 0.05 -0.19 -0.55 8.43 7.70 2bsxA1 GLY 70 HA2 -0.01 0.11 0.41 -0.51 4.01 4.01 2bsxA1 GLY 70 HA3 -0.01 0.12 0.17 -0.51 4.01 3.79 2bsxA1 CYS 71 H -0.12 0.36 -0.01 -0.55 8.50 8.18 2bsxA1 CYS 71 HA -0.26 0.13 0.62 -0.75 4.58 4.32 2bsxA1 CYS 71 HB2 -0.85 -0.03 0.04 -0.04 2.97 2.10 2bsxA1 CYS 71 HB3 -0.23 0.27 0.06 -0.04 2.97 3.03 2bsxA1 ALA 72 H -0.22 0.50 -0.29 -0.55 8.40 7.84 2bsxA1 ALA 72 HA -0.13 -0.04 0.27 -0.75 4.34 3.68 2bsxA1 ALA 72 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 2bsxA1 VAL 73 H -0.17 0.32 -0.42 -0.55 8.24 7.41 2bsxA1 VAL 73 HA -0.13 0.08 0.48 -0.75 4.13 3.80 2bsxA1 VAL 73 HB -0.30 0.13 0.08 -0.04 2.12 1.99 2bsxA1 VAL 73 HG13 -0.85 -0.01 -0.16 -0.04 0.97 -0.10 2bsxA1 VAL 73 HG23 -0.19 0.04 0.03 -0.04 0.95 0.79 2bsxA1 CYS 74 H -0.22 0.33 -0.24 -0.55 8.50 7.81 2bsxA1 CYS 74 HA -0.18 -0.00 0.43 -0.75 4.58 4.07 2bsxA1 CYS 74 HB2 0.08 0.04 0.04 -0.04 2.97 3.08 2bsxA1 CYS 74 HB3 -0.22 0.23 0.21 -0.04 2.97 3.15 2bsxA1 PHE 75 H -0.36 0.53 -0.01 -0.55 8.34 7.95 2bsxA1 PHE 75 HA 0.01 0.02 0.32 -0.75 4.62 4.22 2bsxA1 PHE 75 HB2 -0.03 0.06 -0.04 -0.04 3.15 3.10 2bsxA1 PHE 75 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.95 2bsxA1 PHE 75 HD2 -0.00 -0.02 -0.20 -0.04 7.28 7.02 2bsxA1 PHE 75 HE2 0.04 0.01 -0.09 -0.04 7.38 7.29 2bsxA1 PHE 75 HZ -0.76 -0.05 -0.12 -0.04 7.32 6.35 2bsxA1 GLU 76 H 0.04 0.45 -0.46 -0.55 8.60 8.10 2bsxA1 GLU 76 HA 0.05 0.06 0.39 -0.75 4.29 4.04 2bsxA1 GLU 76 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2bsxA1 GLU 76 HB3 -0.00 -0.03 -0.09 -0.04 1.99 1.84 2bsxA1 GLU 76 HG2 0.04 -0.08 0.00 -0.04 2.34 2.26 2bsxA1 GLU 76 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.19 2bsxA1 GLU 77 H -0.00 0.42 -0.26 -0.55 8.60 8.22 2bsxA1 GLU 77 HA 0.01 0.07 0.53 -0.75 4.29 4.14 2bsxA1 GLU 77 HB2 -0.03 0.12 0.15 -0.04 2.09 2.29 2bsxA1 GLU 77 HB3 -0.00 -0.12 0.05 -0.04 1.99 1.88 2bsxA1 GLU 77 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 2bsxA1 GLU 77 HG3 -0.02 0.46 0.13 -0.04 2.34 2.86 2bsxA1 LEU 78 H 0.05 0.36 -0.26 -0.55 8.37 7.97 2bsxA1 LEU 78 HA 0.02 0.06 0.44 -0.75 4.35 4.12 2bsxA1 LEU 78 HB2 0.08 0.16 0.12 -0.04 1.64 1.95 2bsxA1 LEU 78 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 2bsxA1 LEU 78 HG 0.10 0.25 -0.06 -0.04 1.64 1.89 2bsxA1 LEU 78 HD13 0.17 -0.03 -0.14 -0.04 0.93 0.89 2bsxA1 LEU 78 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.79 2bsxA1 CYS 79 H 0.04 0.48 -0.06 -0.55 8.50 8.41 2bsxA1 CYS 79 HA -0.01 0.12 0.34 -0.75 4.58 4.28 2bsxA1 CYS 79 HB2 0.01 0.03 -0.14 -0.04 2.97 2.84 2bsxA1 CYS 79 HB3 -0.00 0.14 -0.04 -0.04 2.97 3.03 2bsxA1 GLN 80 H 0.01 0.22 -0.45 -0.55 8.47 7.70 2bsxA1 GLN 80 HA 0.00 0.09 0.52 -0.75 4.36 4.21 2bsxA1 GLN 80 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 2bsxA1 GLN 80 HB3 0.00 -0.07 0.07 -0.04 2.02 1.98 2bsxA1 GLN 80 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 2bsxA1 GLN 80 HG3 0.01 0.25 0.13 -0.04 2.39 2.73 2bsxA1 GLN 80 HE21 0.01 -0.11 -0.04 -0.04 6.97 6.79 2bsxA1 GLN 80 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2bsxA1 ASN 81 H 0.00 0.11 -0.56 -0.55 8.53 7.54 2bsxA1 ASN 81 HA -0.00 0.13 0.69 -0.75 4.76 4.83 2bsxA1 ASN 81 HB2 0.00 0.19 0.16 -0.04 2.88 3.19 2bsxA1 ASN 81 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 2bsxA1 ASN 81 HD21 0.00 -0.14 -0.04 -0.04 7.03 6.82 2bsxA1 ASN 81 HD22 0.00 0.09 -0.08 -0.04 7.74 7.71 2bsxA1 GLY 82 H -0.01 0.15 0.14 -0.55 8.43 8.16 2bsxA1 GLY 82 HA2 -0.03 0.06 0.06 -0.51 4.01 3.60 2bsxA1 GLY 82 HA3 -0.02 0.20 0.87 -0.51 4.01 4.54 2bsxA1 ALA 83 H -0.02 0.17 0.02 -0.55 8.40 8.03 2bsxA1 ALA 83 HA -0.06 0.29 0.58 -0.75 4.34 4.39 2bsxA1 ALA 83 HB3 -0.02 -0.06 -0.13 -0.04 1.41 1.16 2bsxA1 LYS 84 H -0.17 0.81 0.45 -0.55 8.42 8.95 2bsxA1 LYS 84 HA -0.11 0.21 0.88 -0.75 4.32 4.55 2bsxA1 LYS 84 HB2 -0.66 0.02 0.16 -0.04 1.87 1.35 2bsxA1 LYS 84 HB3 -0.33 -0.09 0.11 -0.04 1.79 1.44 2bsxA1 LYS 84 HG2 -0.25 0.20 -0.06 -0.04 1.46 1.30 2bsxA1 LYS 84 HG3 -0.58 -0.07 0.06 -0.04 1.46 0.83 2bsxA1 LYS 84 HD2 -0.07 -0.07 0.07 -0.04 1.69 1.58 2bsxA1 LYS 84 HD3 -0.09 0.12 0.01 -0.04 1.68 1.68 2bsxA1 LYS 84 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.85 2bsxA1 LYS 84 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2bsxA1 VAL 85 H -0.11 0.40 0.35 -0.55 8.24 8.33 2bsxA1 VAL 85 HA -0.04 0.39 0.96 -0.75 4.13 4.69 2bsxA1 VAL 85 HB -0.03 -0.05 0.07 -0.04 2.12 2.08 2bsxA1 VAL 85 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.64 2bsxA1 VAL 85 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.83 2bsxA1 ILE 86 H -0.06 0.60 0.29 -0.55 8.25 8.52 2bsxA1 ILE 86 HA -0.05 0.32 1.04 -0.75 4.18 4.74 2bsxA1 ILE 86 HB -0.14 -0.03 0.01 -0.04 1.89 1.69 2bsxA1 ILE 86 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.30 2bsxA1 ILE 86 HG13 -0.05 -0.07 -0.80 -0.04 1.21 0.25 2bsxA1 ILE 86 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.57 2bsxA1 ILE 86 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 2bsxA1 ILE 87 H -0.06 0.56 0.33 -0.55 8.25 8.53 2bsxA1 ILE 87 HA -0.06 0.14 0.95 -0.75 4.18 4.46 2bsxA1 ILE 87 HB -0.08 0.03 0.06 -0.04 1.89 1.87 2bsxA1 ILE 87 HG12 -0.06 -0.03 -0.19 -0.04 1.49 1.17 2bsxA1 ILE 87 HG13 -0.07 -0.08 -0.39 -0.04 1.21 0.62 2bsxA1 ILE 87 HG23 -0.05 -0.02 -0.31 -0.04 0.93 0.51 2bsxA1 ILE 87 HD13 -0.11 0.02 -0.17 -0.04 0.88 0.58 2bsxA1 ARG 88 H -0.04 0.49 0.36 -0.55 8.46 8.72 2bsxA1 ARG 88 HA 0.07 0.43 1.09 -0.75 4.34 5.18 2bsxA1 ARG 88 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 2bsxA1 ARG 88 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 2bsxA1 ARG 88 HG2 0.08 -0.10 -0.35 -0.04 1.67 1.27 2bsxA1 ARG 88 HG3 0.17 0.23 -0.06 -0.04 1.67 1.97 2bsxA1 ARG 88 HD2 0.12 0.03 -0.14 -0.04 3.22 3.19 2bsxA1 ARG 88 HD3 0.11 -0.19 -0.17 -0.04 3.22 2.92 2bsxA1 ALA 89 H 0.04 0.43 0.25 -0.55 8.40 8.57 2bsxA1 ALA 89 HA 0.01 0.40 1.03 -0.75 4.34 5.02 2bsxA1 ALA 89 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2bsxA1 GLY 90 H 0.02 0.49 0.36 -0.55 8.43 8.76 2bsxA1 GLY 90 HA2 0.03 0.07 0.70 -0.51 4.01 4.30 2bsxA1 GLY 90 HA3 0.06 -0.07 0.36 -0.51 4.01 3.85 2bsxA1 SER 91 H 0.05 0.13 0.25 -0.55 8.46 8.35 2bsxA1 SER 91 HA 0.03 0.27 0.96 -0.75 4.49 5.00 2bsxA1 SER 91 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 2bsxA1 SER 91 HB3 0.03 0.00 -0.02 -0.04 3.93 3.89 2bsxA1 CYS 92 H 0.04 0.59 0.38 -0.55 8.50 8.97 2bsxA1 CYS 92 HA 0.05 0.10 0.50 -0.75 4.58 4.48 2bsxA1 CYS 92 HB2 0.01 0.01 -0.08 -0.04 2.97 2.87 2bsxA1 CYS 92 HB3 0.03 0.00 -0.27 -0.04 2.97 2.69 2bsxA1 GLY 93 H 0.01 0.59 0.37 -0.55 8.43 8.86 2bsxA1 GLY 93 HA2 0.04 0.09 0.99 -0.51 4.01 4.61 2bsxA1 GLY 93 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 2bsxA1 SER 94 H -0.01 0.92 0.53 -0.55 8.46 9.36 2bsxA1 SER 94 HA -0.04 0.12 0.84 -0.75 4.49 4.67 2bsxA1 SER 94 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.89 2bsxA1 SER 94 HB3 0.00 -0.04 0.12 -0.04 3.93 3.98 2bsxA1 LEU 95 H -0.02 0.70 0.35 -0.55 8.37 8.86 2bsxA1 LEU 95 HA 0.19 0.05 0.73 -0.75 4.35 4.56 2bsxA1 LEU 95 HB2 0.04 0.24 -0.39 -0.04 1.64 1.48 2bsxA1 LEU 95 HB3 0.15 -0.01 0.01 -0.04 1.64 1.75 2bsxA1 LEU 95 HG -0.04 -0.14 -0.44 -0.04 1.64 0.99 2bsxA1 LEU 95 HD13 0.03 -0.03 -0.34 -0.04 0.93 0.55 2bsxA1 LEU 95 HD23 -0.16 -0.01 -0.18 -0.04 0.89 0.50 2bsxA1 GLN 96 H -0.00 0.06 -0.02 -0.55 8.47 7.97 2bsxA1 GLN 96 HA 0.01 0.26 0.87 -0.75 4.36 4.75 2bsxA1 GLN 96 HB2 -0.12 -0.09 0.23 -0.04 2.15 2.13 2bsxA1 GLN 96 HB3 -0.06 -0.02 0.15 -0.04 2.02 2.04 2bsxA1 GLN 96 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.31 2bsxA1 GLN 96 HG3 -0.07 -0.00 0.00 -0.04 2.39 2.28 2bsxA1 GLN 96 HE21 0.01 0.08 0.04 -0.04 6.97 7.07 2bsxA1 GLN 96 HE22 0.01 0.71 -0.14 -0.04 7.69 8.23 2bsxA1 PRO 97 HA 0.04 0.07 0.23 -0.51 4.44 4.26 2bsxA1 PRO 97 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2bsxA1 PRO 97 HB3 0.05 0.00 0.02 -0.04 2.02 2.06 2bsxA1 PRO 97 HG2 -0.05 0.06 -0.02 -0.04 2.03 1.99 2bsxA1 PRO 97 HG3 0.03 0.02 -0.03 -0.04 2.03 2.02 2bsxA1 PRO 97 HD2 0.04 0.33 -0.18 -0.04 3.68 3.83 2bsxA1 PRO 97 HD3 0.22 0.09 -0.27 -0.04 3.65 3.64 2bsxA1 ASP 98 H -0.01 0.10 -0.24 -0.55 8.40 7.70 2bsxA1 ASP 98 HA 0.01 0.26 0.86 -0.75 4.63 5.00 2bsxA1 ASP 98 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 2bsxA1 ASP 98 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2bsxA1 LEU 99 H -0.04 0.54 -0.04 -0.55 8.37 8.28 2bsxA1 LEU 99 HA 0.03 0.19 0.82 -0.75 4.35 4.63 2bsxA1 LEU 99 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.56 2bsxA1 LEU 99 HB3 -0.10 -0.01 0.08 -0.04 1.64 1.57 2bsxA1 LEU 99 HG -0.13 -0.02 -0.21 -0.04 1.64 1.24 2bsxA1 LEU 99 HD13 0.15 0.00 0.06 -0.04 0.93 1.10 2bsxA1 LEU 99 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2bsxA1 ILE 100 H -0.13 0.43 0.08 -0.55 8.25 8.08 2bsxA1 ILE 100 HA -0.27 0.15 0.84 -0.75 4.18 4.14 2bsxA1 ILE 100 HB -0.19 -0.11 0.14 -0.04 1.89 1.68 2bsxA1 ILE 100 HG12 -1.22 0.01 -0.07 -0.04 1.49 0.16 2bsxA1 ILE 100 HG13 -0.90 0.00 -0.28 -0.04 1.21 -0.01 2bsxA1 ILE 100 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 2bsxA1 ILE 100 HD13 -0.29 0.00 0.01 -0.04 0.88 0.57 2bsxA1 LYS 101 H 0.06 0.19 -0.01 -0.55 8.42 8.10 2bsxA1 LYS 101 HA 0.03 0.19 0.74 -0.75 4.32 4.53 2bsxA1 LYS 101 HB2 0.06 0.05 -0.06 -0.04 1.87 1.89 2bsxA1 LYS 101 HB3 0.04 -0.06 0.08 -0.04 1.79 1.81 2bsxA1 LYS 101 HG2 0.03 0.08 -0.11 -0.04 1.46 1.42 2bsxA1 LYS 101 HG3 0.03 -0.13 -0.67 -0.04 1.46 0.64 2bsxA1 LYS 101 HD2 0.08 0.03 -0.17 -0.04 1.69 1.58 2bsxA1 LYS 101 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 2bsxA1 LYS 101 HE2 0.04 0.02 -0.47 -0.04 2.99 2.54 2bsxA1 LYS 101 HE3 0.05 0.00 -0.10 -0.04 2.99 2.90 2bsxA1 ARG 102 H 0.05 0.13 0.06 -0.55 8.46 8.15 2bsxA1 ARG 102 HA 0.05 0.08 0.29 -0.75 4.34 4.00 2bsxA1 ARG 102 HB2 0.05 -0.00 0.05 -0.04 1.90 1.96 2bsxA1 ARG 102 HB3 0.04 -0.03 0.12 -0.04 1.80 1.88 2bsxA1 ARG 102 HG2 0.04 0.05 -0.15 -0.04 1.67 1.57 2bsxA1 ARG 102 HG3 0.04 0.12 0.04 -0.04 1.67 1.83 2bsxA1 ARG 102 HD2 0.04 -0.02 -0.13 -0.04 3.22 3.07 2bsxA1 ARG 102 HD3 0.03 -0.05 -0.17 -0.04 3.22 2.99 2bsxA1 GLY 103 H 0.05 0.45 0.35 -0.55 8.43 8.74 2bsxA1 GLY 103 HA2 0.05 -0.04 0.39 -0.51 4.01 3.90 2bsxA1 GLY 103 HA3 0.06 0.11 0.65 -0.51 4.01 4.32 2bsxA1 ASP 104 H 0.09 0.40 -0.12 -0.55 8.40 8.22 2bsxA1 ASP 104 HA 0.12 0.16 0.50 -0.75 4.63 4.65 2bsxA1 ASP 104 HB2 0.19 -0.01 0.05 -0.04 2.71 2.90 2bsxA1 ASP 104 HB3 0.45 -0.02 0.07 -0.04 2.70 3.16 2bsxA1 ILE 105 H 0.14 0.23 0.18 -0.55 8.25 8.25 2bsxA1 ILE 105 HA 0.07 0.28 1.02 -0.75 4.18 4.79 2bsxA1 ILE 105 HB 0.02 0.14 0.19 -0.04 1.89 2.19 2bsxA1 ILE 105 HG12 0.01 -0.07 -0.13 -0.04 1.49 1.27 2bsxA1 ILE 105 HG13 0.04 0.02 -0.37 -0.04 1.21 0.85 2bsxA1 ILE 105 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2bsxA1 ILE 105 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.84 2bsxA1 CYS 106 H 0.07 0.49 0.27 -0.55 8.50 8.79 2bsxA1 CYS 106 HA 0.15 0.36 0.92 -0.75 4.58 5.26 2bsxA1 CYS 106 HB2 0.10 -0.00 -0.21 -0.04 2.97 2.82 2bsxA1 CYS 106 HB3 0.06 -0.07 -0.09 -0.04 2.97 2.83 2bsxA1 ILE 107 H 0.06 0.81 0.30 -0.55 8.25 8.87 2bsxA1 ILE 107 HA 0.01 0.18 0.94 -0.75 4.18 4.55 2bsxA1 ILE 107 HB -0.10 0.02 0.20 -0.04 1.89 1.97 2bsxA1 ILE 107 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.34 2bsxA1 ILE 107 HG13 -0.03 -0.06 -0.30 -0.04 1.21 0.77 2bsxA1 ILE 107 HG23 -0.16 0.00 -0.06 -0.04 0.93 0.67 2bsxA1 ILE 107 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.55 2bsxA1 CYS 108 H 0.06 0.51 0.16 -0.55 8.50 8.68 2bsxA1 CYS 108 HA 0.11 0.10 0.75 -0.75 4.58 4.79 2bsxA1 CYS 108 HB2 0.04 -0.02 -0.09 -0.04 2.97 2.86 2bsxA1 CYS 108 HB3 0.04 0.01 -0.07 -0.04 2.97 2.91 2bsxA1 ASN 109 H 0.06 0.46 0.42 -0.55 8.53 8.92 2bsxA1 ASN 109 HA 0.04 0.17 0.97 -0.75 4.76 5.19 2bsxA1 ASN 109 HB2 -0.30 -0.01 0.06 -0.04 2.88 2.60 2bsxA1 ASN 109 HB3 -0.33 0.04 -0.04 -0.04 2.79 2.42 2bsxA1 ASN 109 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.86 2bsxA1 ASN 109 HD22 0.06 -0.02 0.19 -0.04 7.74 7.93 2bsxA1 ALA 110 H -0.01 0.20 0.37 -0.55 8.40 8.41 2bsxA1 ALA 110 HA -0.04 0.24 0.68 -0.75 4.34 4.46 2bsxA1 ALA 110 HB3 -0.05 0.03 0.10 -0.04 1.41 1.46 2bsxA1 ALA 111 H -0.04 0.63 0.30 -0.55 8.40 8.74 2bsxA1 ALA 111 HA -0.05 0.26 0.82 -0.75 4.34 4.62 2bsxA1 ALA 111 HB3 -0.03 -0.07 -0.14 -0.04 1.41 1.13 2bsxA1 VAL 112 H -0.13 0.36 0.51 -0.55 8.24 8.44 2bsxA1 VAL 112 HA -0.12 0.24 0.80 -0.75 4.13 4.30 2bsxA1 VAL 112 HB -0.37 -0.20 0.18 -0.04 2.12 1.69 2bsxA1 VAL 112 HG13 -0.41 0.00 -0.20 -0.04 0.97 0.32 2bsxA1 VAL 112 HG23 -0.55 0.05 -0.05 -0.04 0.95 0.34 2bsxA1 ARG 113 H -0.01 0.31 0.11 -0.55 8.46 8.31 2bsxA1 ARG 113 HA -0.01 0.01 0.45 -0.75 4.34 4.03 2bsxA1 ARG 113 HB2 0.05 0.15 0.19 -0.04 1.90 2.25 2bsxA1 ARG 113 HB3 -0.16 -0.06 0.09 -0.04 1.80 1.62 2bsxA1 ARG 113 HG2 -0.04 -0.12 -0.14 -0.04 1.67 1.32 2bsxA1 ARG 113 HG3 -0.01 0.06 0.00 -0.04 1.67 1.68 2bsxA1 ARG 113 HD2 -0.02 -0.03 -0.19 -0.04 3.22 2.93 2bsxA1 ARG 113 HD3 0.03 0.37 -0.16 -0.04 3.22 3.41 2bsxA1 GLU 114 H 0.01 0.40 -0.10 -0.55 8.60 8.36 2bsxA1 GLU 114 HA 0.12 0.28 0.71 -0.75 4.29 4.65 2bsxA1 GLU 114 HB2 0.01 -0.04 -0.12 -0.04 2.09 1.90 2bsxA1 GLU 114 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 2bsxA1 GLU 114 HG2 0.06 -0.15 0.28 -0.04 2.34 2.48 2bsxA1 GLU 114 HG3 0.07 0.13 0.09 -0.04 2.34 2.60 2bsxA1 ASP 115 H 0.12 0.05 -0.46 -0.55 8.40 7.57 2bsxA1 ASP 115 HA 0.07 0.22 0.86 -0.75 4.63 5.02 2bsxA1 ASP 115 HB2 0.06 -0.39 0.24 -0.04 2.71 2.57 2bsxA1 ASP 115 HB3 0.04 0.10 0.10 -0.04 2.70 2.90 2bsxA1 ARG 116 H 0.09 -0.14 0.15 -0.55 8.46 8.01 2bsxA1 ARG 116 HA 0.22 0.29 0.77 -0.75 4.34 4.88 2bsxA1 ARG 116 HB2 0.05 0.04 -0.14 -0.04 1.90 1.81 2bsxA1 ARG 116 HB3 0.05 -0.06 0.08 -0.04 1.80 1.83 2bsxA1 ARG 116 HG2 0.02 0.03 -0.03 -0.04 1.67 1.66 2bsxA1 ARG 116 HG3 0.04 0.02 -0.10 -0.04 1.67 1.59 2bsxA1 ARG 116 HD2 0.05 -0.05 0.07 -0.04 3.22 3.25 2bsxA1 ARG 116 HD3 -0.01 0.05 0.04 -0.04 3.22 3.25 2bsxA1 VAL 117 H 0.05 -0.03 0.13 -0.55 8.24 7.84 2bsxA1 VAL 117 HA 0.02 0.15 0.20 -0.75 4.13 3.74 2bsxA1 VAL 117 HB 0.00 -0.04 -0.15 -0.04 2.12 1.89 2bsxA1 VAL 117 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 2bsxA1 VAL 117 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2bsxA1 SER 118 H -0.03 -0.03 -0.37 -0.55 8.46 7.49 2bsxA1 SER 118 HA -0.06 0.18 0.60 -0.75 4.49 4.46 2bsxA1 SER 118 HB2 -0.15 0.15 -0.06 -0.04 3.95 3.84 2bsxA1 SER 118 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.79 2bsxA1 HIS 119 H -0.06 0.06 -0.12 -0.55 8.41 7.75 2bsxA1 HIS 119 HA -0.02 0.37 0.35 -0.75 4.63 4.58 2bsxA1 HIS 119 HB2 0.00 0.15 0.13 -0.04 3.26 3.50 2bsxA1 HIS 119 HB3 0.01 -0.02 0.12 -0.04 3.20 3.26 2bsxA1 HIS 119 HD2 0.02 -0.13 -0.36 -0.04 6.97 6.46 2bsxA1 HIS 119 HE1 0.05 0.03 0.10 -0.04 7.75 7.88 2bsxA1 LEU 120 H 0.02 0.04 -0.85 -0.55 8.37 7.03 2bsxA1 LEU 120 HA -0.01 0.13 0.63 -0.75 4.35 4.35 2bsxA1 LEU 120 HB2 -0.00 0.06 -0.07 -0.04 1.64 1.59 2bsxA1 LEU 120 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2bsxA1 LEU 120 HG 0.04 0.00 -0.29 -0.04 1.64 1.35 2bsxA1 LEU 120 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2bsxA1 LEU 120 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2bsxA1 LEU 121 H -0.05 0.09 -0.33 -0.55 8.37 7.54 2bsxA1 LEU 121 HA -0.08 0.11 0.82 -0.75 4.35 4.44 2bsxA1 LEU 121 HB2 -0.09 0.05 0.20 -0.04 1.64 1.76 2bsxA1 LEU 121 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.54 2bsxA1 LEU 121 HG -0.04 0.13 0.35 -0.04 1.64 2.04 2bsxA1 LEU 121 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.80 2bsxA1 LEU 121 HD23 -0.03 -0.07 -0.13 -0.04 0.89 0.61 2bsxA1 ILE 122 H -0.13 0.80 0.28 -0.55 8.25 8.65 2bsxA1 ILE 122 HA -0.32 0.16 0.75 -0.75 4.18 4.02 2bsxA1 ILE 122 HB -0.36 0.07 -0.31 -0.04 1.89 1.25 2bsxA1 ILE 122 HG12 -1.19 0.02 0.02 -0.04 1.49 0.29 2bsxA1 ILE 122 HG13 -0.30 -0.33 0.16 -0.04 1.21 0.71 2bsxA1 ILE 122 HG23 -0.25 0.01 -0.17 -0.04 0.93 0.48 2bsxA1 ILE 122 HD13 -0.27 0.03 0.09 -0.04 0.88 0.69 2bsxA1 HIS 123 H -0.05 0.09 0.16 -0.55 8.41 8.07 2bsxA1 HIS 123 HA 0.05 0.15 0.10 -0.75 4.63 4.18 2bsxA1 HIS 123 HB2 0.04 -0.04 0.16 -0.04 3.26 3.38 2bsxA1 HIS 123 HB3 0.05 -0.01 0.10 -0.04 3.20 3.29 2bsxA1 HIS 123 HD2 -0.03 0.01 0.07 -0.04 6.97 6.98 2bsxA1 HIS 123 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2bsxA1 GLY 124 H 0.22 0.16 0.16 -0.55 8.43 8.42 2bsxA1 GLY 124 HA2 0.19 0.10 0.33 -0.51 4.01 4.11 2bsxA1 GLY 124 HA3 0.29 -0.01 0.37 -0.51 4.01 4.15 2bsxA1 ASP 125 H 0.19 -0.02 -0.74 -0.55 8.40 7.27 2bsxA1 ASP 125 HA 0.10 0.09 0.47 -0.75 4.63 4.54 2bsxA1 ASP 125 HB2 0.12 -0.05 0.04 -0.04 2.71 2.78 2bsxA1 ASP 125 HB3 0.08 0.04 0.01 -0.04 2.70 2.78 2bsxA1 PHE 126 H 0.29 0.16 -0.13 -0.55 8.34 8.11 2bsxA1 PHE 126 HA 0.02 0.06 0.32 -0.75 4.62 4.26 2bsxA1 PHE 126 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 2bsxA1 PHE 126 HB3 -0.01 -0.04 -0.13 -0.04 3.06 2.84 2bsxA1 PHE 126 HD2 0.00 -0.06 -0.05 -0.04 7.28 7.13 2bsxA1 PHE 126 HE2 -0.00 -0.00 0.03 -0.04 7.38 7.36 2bsxA1 PHE 126 HZ -0.00 0.03 -0.01 -0.04 7.32 7.30 2bsxA1 PRO 127 HA -0.07 0.05 0.61 -0.51 4.44 4.52 2bsxA1 PRO 127 HB2 -0.19 -0.01 -0.16 -0.04 2.28 1.88 2bsxA1 PRO 127 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 2bsxA1 PRO 127 HG2 -0.66 0.02 0.12 -0.04 2.03 1.47 2bsxA1 PRO 127 HG3 -0.32 0.04 0.07 -0.04 2.03 1.78 2bsxA1 PRO 127 HD2 -0.80 0.03 0.23 -0.04 3.68 3.10 2bsxA1 PRO 127 HD3 -0.20 0.20 0.15 -0.04 3.65 3.76 2bsxA1 ALA 128 H -0.04 0.18 0.15 -0.55 8.40 8.14 2bsxA1 ALA 128 HA -0.01 0.27 0.85 -0.75 4.34 4.69 2bsxA1 ALA 128 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.39 2bsxA1 VAL 129 H -0.05 0.40 -0.00 -0.55 8.24 8.03 2bsxA1 VAL 129 HA -0.06 0.16 1.07 -0.75 4.13 4.54 2bsxA1 VAL 129 HB -0.09 0.04 0.02 -0.04 2.12 2.06 2bsxA1 VAL 129 HG13 -0.07 0.06 0.03 -0.04 0.97 0.94 2bsxA1 VAL 129 HG23 -0.11 -0.02 -0.26 -0.04 0.95 0.51 2bsxA1 GLY 130 H -0.04 0.72 0.26 -0.55 8.43 8.83 2bsxA1 GLY 130 HA2 -0.02 0.03 0.48 -0.51 4.01 3.99 2bsxA1 GLY 130 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2bsxA1 ASP 131 H 0.01 0.52 0.36 -0.55 8.40 8.73 2bsxA1 ASP 131 HA 0.03 0.26 1.01 -0.75 4.63 5.17 2bsxA1 ASP 131 HB2 0.02 0.09 0.19 -0.04 2.71 2.96 2bsxA1 ASP 131 HB3 0.02 -0.10 0.19 -0.04 2.70 2.77 2bsxA1 PHE 132 H 0.17 0.23 0.15 -0.55 8.34 8.34 2bsxA1 PHE 132 HA -0.00 0.11 0.40 -0.75 4.62 4.38 2bsxA1 PHE 132 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 2bsxA1 PHE 132 HB3 -0.01 0.01 0.16 -0.04 3.06 3.18 2bsxA1 PHE 132 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.24 2bsxA1 PHE 132 HE2 0.05 0.03 -0.04 -0.04 7.38 7.38 2bsxA1 PHE 132 HZ 0.03 0.04 -0.05 -0.04 7.32 7.30 2bsxA1 ASP 133 H -0.01 0.14 -0.07 -0.55 8.40 7.91 2bsxA1 ASP 133 HA -0.70 0.10 0.41 -0.75 4.63 3.69 2bsxA1 ASP 133 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 2bsxA1 ASP 133 HB3 -0.09 0.09 -0.04 -0.04 2.70 2.61 2bsxA1 VAL 134 H -0.06 0.11 -0.15 -0.55 8.24 7.59 2bsxA1 VAL 134 HA -0.07 0.05 0.29 -0.75 4.13 3.65 2bsxA1 VAL 134 HB -0.01 0.17 0.04 -0.04 2.12 2.28 2bsxA1 VAL 134 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.52 2bsxA1 VAL 134 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2bsxA1 TYR 135 H 0.03 0.34 -0.46 -0.55 8.29 7.66 2bsxA1 TYR 135 HA -0.07 -0.01 0.36 -0.75 4.56 4.08 2bsxA1 TYR 135 HB2 -0.03 -0.04 0.04 -0.04 3.06 2.99 2bsxA1 TYR 135 HB3 -0.05 0.06 0.15 -0.04 2.98 3.11 2bsxA1 TYR 135 HD2 0.01 0.07 -0.23 -0.04 7.15 6.95 2bsxA1 TYR 135 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2bsxA1 ASP 136 H -0.25 0.72 0.05 -0.55 8.40 8.37 2bsxA1 ASP 136 HA -0.15 0.01 0.52 -0.75 4.63 4.26 2bsxA1 ASP 136 HB2 -0.66 0.01 0.10 -0.04 2.71 2.12 2bsxA1 ASP 136 HB3 -0.53 0.03 0.19 -0.04 2.70 2.36 2bsxA1 THR 137 H -0.19 0.75 0.03 -0.55 8.28 8.32 2bsxA1 THR 137 HA -0.10 0.02 0.30 -0.75 4.39 3.86 2bsxA1 THR 137 HB -0.08 0.01 0.03 -0.04 4.32 4.24 2bsxA1 THR 137 HG23 -0.11 0.10 -0.08 -0.04 1.22 1.09 2bsxA1 LEU 138 H -0.13 0.57 -0.10 -0.55 8.37 8.16 2bsxA1 LEU 138 HA -0.10 0.03 0.38 -0.75 4.35 3.91 2bsxA1 LEU 138 HB2 -0.15 0.17 0.12 -0.04 1.64 1.74 2bsxA1 LEU 138 HB3 -0.13 -0.05 -0.09 -0.04 1.64 1.34 2bsxA1 LEU 138 HG -0.08 -0.02 -0.06 -0.04 1.64 1.44 2bsxA1 LEU 138 HD13 -0.08 0.07 -0.02 -0.04 0.93 0.86 2bsxA1 LEU 138 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.61 2bsxA1 ASN 139 H -0.22 0.34 -0.55 -0.55 8.53 7.55 2bsxA1 ASN 139 HA -0.17 0.03 0.48 -0.75 4.76 4.34 2bsxA1 ASN 139 HB2 -0.28 0.15 0.26 -0.04 2.88 2.97 2bsxA1 ASN 139 HB3 -0.16 -0.07 -0.02 -0.04 2.79 2.50 2bsxA1 ASN 139 HD21 -1.25 -0.13 -0.01 -0.04 7.03 5.60 2bsxA1 ASN 139 HD22 -1.13 0.72 0.10 -0.04 7.74 7.39 2bsxA1 LYS 140 H -0.10 0.54 0.00 -0.55 8.42 8.31 2bsxA1 LYS 140 HA -0.05 0.05 0.59 -0.75 4.32 4.16 2bsxA1 LYS 140 HB2 -0.06 0.12 0.12 -0.04 1.87 2.01 2bsxA1 LYS 140 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.70 2bsxA1 LYS 140 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 2bsxA1 LYS 140 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 2bsxA1 LYS 140 HD2 -0.04 0.12 -0.01 -0.04 1.69 1.72 2bsxA1 LYS 140 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2bsxA1 LYS 140 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2bsxA1 LYS 140 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2bsxA1 CYS 141 H -0.07 0.51 -0.12 -0.55 8.50 8.27 2bsxA1 CYS 141 HA -0.03 0.04 0.50 -0.75 4.58 4.34 2bsxA1 CYS 141 HB2 -0.05 0.12 0.11 -0.04 2.97 3.10 2bsxA1 CYS 141 HB3 -0.03 -0.02 0.01 -0.04 2.97 2.90 2bsxA1 ALA 142 H -0.06 0.37 -0.28 -0.55 8.40 7.87 2bsxA1 ALA 142 HA -0.04 0.02 0.31 -0.75 4.34 3.88 2bsxA1 ALA 142 HB3 -0.07 0.13 0.09 -0.04 1.41 1.53 2bsxA1 GLN 143 H -0.05 0.23 -0.46 -0.55 8.47 7.64 2bsxA1 GLN 143 HA -0.03 0.01 0.42 -0.75 4.36 4.00 2bsxA1 GLN 143 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 2bsxA1 GLN 143 HB3 -0.03 0.07 0.16 -0.04 2.02 2.17 2bsxA1 GLN 143 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 2bsxA1 GLN 143 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 2bsxA1 GLN 143 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2bsxA1 GLN 143 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.55 2bsxA1 GLU 144 H -0.02 0.47 -0.12 -0.55 8.60 8.38 2bsxA1 GLU 144 HA -0.01 0.06 0.67 -0.75 4.29 4.25 2bsxA1 GLU 144 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 2bsxA1 GLU 144 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.96 2bsxA1 GLU 144 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 2bsxA1 GLU 144 HG3 -0.02 0.35 0.09 -0.04 2.34 2.73 2bsxA1 LEU 145 H -0.02 0.34 -0.39 -0.55 8.37 7.75 2bsxA1 LEU 145 HA -0.00 0.14 0.81 -0.75 4.35 4.55 2bsxA1 LEU 145 HB2 -0.02 0.10 -0.03 -0.04 1.64 1.65 2bsxA1 LEU 145 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.60 2bsxA1 LEU 145 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 2bsxA1 LEU 145 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2bsxA1 LEU 145 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2bsxA1 ASN 146 H -0.01 0.06 -0.58 -0.55 8.53 7.45 2bsxA1 ASN 146 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 2bsxA1 ASN 146 HB2 -0.00 -0.01 -0.25 -0.04 2.88 2.58 2bsxA1 ASN 146 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 2bsxA1 ASN 146 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.93 2bsxA1 ASN 146 HD22 0.01 0.00 0.02 -0.04 7.74 7.72 2bsxA1 VAL 147 H -0.03 0.36 -0.03 -0.55 8.24 7.99 2bsxA1 VAL 147 HA -0.01 0.09 0.61 -0.75 4.13 4.08 2bsxA1 VAL 147 HB -0.04 -0.04 0.03 -0.04 2.12 2.03 2bsxA1 VAL 147 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 2bsxA1 VAL 147 HG23 -0.03 0.05 -0.24 -0.04 0.95 0.68 2bsxA1 PRO 148 HA -0.10 0.00 0.48 -0.51 4.44 4.32 2bsxA1 PRO 148 HB2 -0.08 -0.02 0.04 -0.04 2.28 2.18 2bsxA1 PRO 148 HB3 -0.15 0.02 0.06 -0.04 2.02 1.91 2bsxA1 PRO 148 HG2 -0.03 0.03 0.06 -0.04 2.03 2.04 2bsxA1 PRO 148 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 2bsxA1 PRO 148 HD2 -0.01 0.13 0.17 -0.04 3.68 3.94 2bsxA1 PRO 148 HD3 -0.02 0.15 -0.03 -0.04 3.65 3.71 2bsxA1 VAL 149 H -0.15 0.22 0.25 -0.55 8.24 8.00 2bsxA1 VAL 149 HA -0.07 0.15 0.77 -0.75 4.13 4.23 2bsxA1 VAL 149 HB -0.03 0.06 0.00 -0.04 2.12 2.11 2bsxA1 VAL 149 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 2bsxA1 VAL 149 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.78 2bsxA1 PHE 150 H 0.14 0.71 0.41 -0.55 8.34 9.04 2bsxA1 PHE 150 HA 0.01 0.15 0.92 -0.75 4.62 4.95 2bsxA1 PHE 150 HB2 0.02 -0.08 0.02 -0.04 3.15 3.07 2bsxA1 PHE 150 HB3 0.02 0.08 0.09 -0.04 3.06 3.21 2bsxA1 PHE 150 HD2 0.02 -0.01 0.00 -0.04 7.28 7.25 2bsxA1 PHE 150 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 2bsxA1 PHE 150 HZ 0.02 0.16 0.06 -0.04 7.32 7.52 2bsxA1 ASN 151 H 0.20 0.21 0.21 -0.55 8.53 8.60 2bsxA1 ASN 151 HA 0.13 0.29 0.77 -0.75 4.76 5.20 2bsxA1 ASN 151 HB2 0.16 -0.03 0.10 -0.04 2.88 3.07 2bsxA1 ASN 151 HB3 0.27 -0.00 0.20 -0.04 2.79 3.22 2bsxA1 ASN 151 HD21 -0.16 0.01 -0.03 -0.04 7.03 6.81 2bsxA1 ASN 151 HD22 -0.04 0.16 0.17 -0.04 7.74 7.99 2bsxA1 GLY 152 H 0.15 0.34 0.28 -0.55 8.43 8.64 2bsxA1 GLY 152 HA2 0.06 0.15 0.41 -0.51 4.01 4.12 2bsxA1 GLY 152 HA3 0.06 0.08 0.40 -0.51 4.01 4.04 2bsxA1 ILE 153 H 0.02 0.29 0.25 -0.55 8.25 8.26 2bsxA1 ILE 153 HA -0.00 0.24 0.88 -0.75 4.18 4.54 2bsxA1 ILE 153 HB 0.00 0.02 0.09 -0.04 1.89 1.96 2bsxA1 ILE 153 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.34 2bsxA1 ILE 153 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.04 2bsxA1 ILE 153 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.58 2bsxA1 ILE 153 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 2bsxA1 SER 154 H -0.02 0.65 0.35 -0.55 8.46 8.90 2bsxA1 SER 154 HA -0.03 0.27 0.98 -0.75 4.49 4.96 2bsxA1 SER 154 HB2 0.00 0.04 -0.11 -0.04 3.95 3.84 2bsxA1 SER 154 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.79 2bsxA1 VAL 155 H -0.06 0.72 0.40 -0.55 8.24 8.75 2bsxA1 VAL 155 HA -0.17 -0.04 1.07 -0.75 4.13 4.25 2bsxA1 VAL 155 HB -0.08 -0.04 0.26 -0.04 2.12 2.22 2bsxA1 VAL 155 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.57 2bsxA1 VAL 155 HG23 -0.11 0.07 -0.06 -0.04 0.95 0.81 2bsxA1 SER 156 H -0.07 0.43 0.11 -0.55 8.46 8.37 2bsxA1 SER 156 HA -0.01 0.23 0.51 -0.75 4.49 4.47 2bsxA1 SER 156 HB2 -0.01 0.16 0.14 -0.04 3.95 4.19 2bsxA1 SER 156 HB3 0.01 0.08 -0.28 -0.04 3.93 3.70 2bsxA1 SER 157 H -0.01 0.35 0.01 -0.55 8.46 8.26 2bsxA1 SER 157 HA 0.02 0.16 0.87 -0.75 4.49 4.79 2bsxA1 SER 157 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 2bsxA1 SER 157 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 2bsxA1 ASP 158 H 0.05 0.43 0.30 -0.55 8.40 8.63 2bsxA1 ASP 158 HA 0.06 0.03 0.69 -0.75 4.63 4.66 2bsxA1 ASP 158 HB2 0.05 0.15 0.22 -0.04 2.71 3.09 2bsxA1 ASP 158 HB3 0.06 0.00 -0.06 -0.04 2.70 2.65 2bsxA1 MET 159 H 0.06 0.07 -0.09 -0.55 8.47 7.96 2bsxA1 MET 159 HA 0.12 0.16 0.89 -0.75 4.52 4.94 2bsxA1 MET 159 HB2 0.06 -0.01 0.07 -0.04 2.15 2.22 2bsxA1 MET 159 HB3 0.05 -0.04 0.05 -0.04 2.03 2.05 2bsxA1 MET 159 HG2 0.11 0.00 -0.69 -0.04 2.63 2.01 2bsxA1 MET 159 HG3 0.11 0.05 -0.03 -0.04 2.56 2.64 2bsxA1 MET 159 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2bsxA1 TYR 160 H 0.24 0.17 -0.01 -0.55 8.29 8.15 2bsxA1 TYR 160 HA 0.07 0.12 0.61 -0.75 4.56 4.60 2bsxA1 TYR 160 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 2bsxA1 TYR 160 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 2bsxA1 TYR 160 HD2 -0.61 0.00 -0.18 -0.04 7.15 6.32 2bsxA1 TYR 160 HE2 -0.51 -0.01 -0.05 -0.04 6.85 6.24 2bsxA1 TYR 161 H 0.37 0.04 0.03 -0.55 8.29 8.18 2bsxA1 TYR 161 HA 0.29 0.23 0.87 -0.75 4.56 5.20 2bsxA1 TYR 161 HB2 0.16 -0.08 0.20 -0.04 3.06 3.30 2bsxA1 TYR 161 HB3 0.15 0.12 0.08 -0.04 2.98 3.30 2bsxA1 TYR 161 HD2 0.20 0.00 0.02 -0.04 7.15 7.33 2bsxA1 TYR 161 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 2bsxA1 PRO 162 HA 0.07 0.03 0.52 -0.51 4.44 4.55 2bsxA1 PRO 162 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 2bsxA1 PRO 162 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 2bsxA1 PRO 162 HG2 -0.18 0.03 0.01 -0.04 2.03 1.85 2bsxA1 PRO 162 HG3 -0.07 -0.00 -0.09 -0.04 2.03 1.83 2bsxA1 PRO 162 HD2 0.07 0.11 0.14 -0.04 3.68 3.95 2bsxA1 PRO 162 HD3 -0.02 0.48 -0.19 -0.04 3.65 3.88 2bsxA1 ASN 163 H 0.04 0.17 0.17 -0.55 8.53 8.37 2bsxA1 ASN 163 HA 0.06 0.21 0.65 -0.75 4.76 4.93 2bsxA1 ASN 163 HB2 0.04 -0.04 0.11 -0.04 2.88 2.95 2bsxA1 ASN 163 HB3 0.06 0.09 -0.06 -0.04 2.79 2.83 2bsxA1 ASN 163 HD21 0.03 0.06 -0.01 -0.04 7.03 7.07 2bsxA1 ASN 163 HD22 0.04 -0.03 0.05 -0.04 7.74 7.77 2bsxA1 LYS 164 H 0.03 0.14 0.14 -0.55 8.42 8.18 2bsxA1 LYS 164 HA 0.03 0.23 0.82 -0.75 4.32 4.64 2bsxA1 LYS 164 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 2bsxA1 LYS 164 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2bsxA1 LYS 164 HG2 0.03 -0.03 0.10 -0.04 1.46 1.52 2bsxA1 LYS 164 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2bsxA1 LYS 164 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2bsxA1 LYS 164 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2bsxA1 LYS 164 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2bsxA1 LYS 164 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2bsxA1 ILE 165 H 0.02 -0.07 -0.18 -0.55 8.25 7.48 2bsxA1 ILE 165 HA 0.01 0.23 0.59 -0.75 4.18 4.25 2bsxA1 ILE 165 HB 0.02 -0.06 0.09 -0.04 1.89 1.90 2bsxA1 ILE 165 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 2bsxA1 ILE 165 HG13 0.02 -0.16 -0.02 -0.04 1.21 1.01 2bsxA1 ILE 165 HG23 0.01 0.02 -0.07 -0.04 0.93 0.84 2bsxA1 ILE 165 HD13 0.01 0.01 0.00 -0.04 0.88 0.87 2bsxA1 ILE 166 H 0.02 -0.02 0.03 -0.55 8.25 7.73 2bsxA1 ILE 166 HA 0.01 0.22 0.61 -0.75 4.18 4.26 2bsxA1 ILE 166 HB 0.02 -0.08 -0.04 -0.04 1.89 1.74 2bsxA1 ILE 166 HG12 0.01 -0.13 -0.01 -0.04 1.49 1.32 2bsxA1 ILE 166 HG13 0.02 -0.01 0.00 -0.04 1.21 1.18 2bsxA1 ILE 166 HG23 0.01 0.05 -0.03 -0.04 0.93 0.91 2bsxA1 ILE 166 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 2bsxA1 PRO 167 HA -0.00 0.06 0.51 -0.51 4.44 4.50 2bsxA1 PRO 167 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.26 2bsxA1 PRO 167 HB3 -0.02 0.05 0.01 -0.04 2.02 2.02 2bsxA1 PRO 167 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2bsxA1 PRO 167 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2bsxA1 PRO 167 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 2bsxA1 PRO 167 HD3 -0.00 0.32 0.17 -0.04 3.65 4.10 2bsxA1 SER 168 H 0.00 0.22 0.23 -0.55 8.46 8.36 2bsxA1 SER 168 HA 0.01 0.08 0.74 -0.75 4.49 4.57 2bsxA1 SER 168 HB2 -0.01 0.04 0.16 -0.04 3.95 4.11 2bsxA1 SER 168 HB3 -0.01 0.06 0.19 -0.04 3.93 4.13 2bsxA1 ARG 169 H 0.04 0.18 0.11 -0.55 8.46 8.23 2bsxA1 ARG 169 HA -0.06 0.18 0.43 -0.75 4.34 4.13 2bsxA1 ARG 169 HB2 0.12 -0.02 0.02 -0.04 1.90 1.98 2bsxA1 ARG 169 HB3 -0.40 -0.01 0.07 -0.04 1.80 1.42 2bsxA1 ARG 169 HG2 -0.09 0.06 -0.04 -0.04 1.67 1.56 2bsxA1 ARG 169 HG3 0.00 0.08 0.01 -0.04 1.67 1.72 2bsxA1 ARG 169 HD2 0.13 -0.03 0.01 -0.04 3.22 3.29 2bsxA1 ARG 169 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2bsxA1 LEU 170 H 0.05 0.11 -0.29 -0.55 8.37 7.69 2bsxA1 LEU 170 HA 0.20 -0.01 0.16 -0.75 4.35 3.95 2bsxA1 LEU 170 HB2 -0.03 0.06 0.00 -0.04 1.64 1.63 2bsxA1 LEU 170 HB3 -0.08 0.05 0.01 -0.04 1.64 1.58 2bsxA1 LEU 170 HG -0.05 -0.04 0.04 -0.04 1.64 1.54 2bsxA1 LEU 170 HD13 -0.33 0.04 -0.00 -0.04 0.93 0.60 2bsxA1 LEU 170 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2bsxA1 GLU 171 H 0.11 0.16 -0.35 -0.55 8.60 7.97 2bsxA1 GLU 171 HA 0.06 0.10 0.60 -0.75 4.29 4.30 2bsxA1 GLU 171 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 2bsxA1 GLU 171 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 2bsxA1 GLU 171 HG2 -0.08 0.03 -0.21 -0.04 2.34 2.04 2bsxA1 GLU 171 HG3 -0.15 -0.03 0.07 -0.04 2.34 2.19 2bsxA1 ASP 172 H -0.06 0.10 -0.01 -0.55 8.40 7.88 2bsxA1 ASP 172 HA -0.11 0.04 0.45 -0.75 4.63 4.25 2bsxA1 ASP 172 HB2 -0.32 0.18 0.25 -0.04 2.71 2.78 2bsxA1 ASP 172 HB3 -0.44 -0.01 -0.08 -0.04 2.70 2.12 2bsxA1 TYR 173 H -0.02 0.29 -0.31 -0.55 8.29 7.70 2bsxA1 TYR 173 HA 0.01 0.12 0.45 -0.75 4.56 4.38 2bsxA1 TYR 173 HB2 0.02 0.01 -0.05 -0.04 3.06 3.00 2bsxA1 TYR 173 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.87 2bsxA1 TYR 173 HD2 0.01 0.01 -0.15 -0.04 7.15 6.97 2bsxA1 TYR 173 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 2bsxA1 SER 174 H 0.14 0.52 -0.09 -0.55 8.46 8.49 2bsxA1 SER 174 HA 0.09 0.12 0.58 -0.75 4.49 4.53 2bsxA1 SER 174 HB2 0.22 -0.00 0.26 -0.04 3.95 4.39 2bsxA1 SER 174 HB3 -0.02 0.04 0.30 -0.04 3.93 4.22 2bsxA1 LYS 175 H -0.02 0.64 0.06 -0.55 8.42 8.56 2bsxA1 LYS 175 HA -0.03 0.00 0.38 -0.75 4.32 3.92 2bsxA1 LYS 175 HB2 -0.04 0.14 0.09 -0.04 1.87 2.03 2bsxA1 LYS 175 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.74 2bsxA1 LYS 175 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 2bsxA1 LYS 175 HG3 -0.07 0.03 0.05 -0.04 1.46 1.44 2bsxA1 LYS 175 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 2bsxA1 LYS 175 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 2bsxA1 LYS 175 HE2 -0.08 -0.04 -0.06 -0.04 2.99 2.76 2bsxA1 LYS 175 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2bsxA1 ALA 176 H 0.04 0.05 -0.96 -0.55 8.40 6.98 2bsxA1 ALA 176 HA 0.02 0.11 0.67 -0.75 4.34 4.38 2bsxA1 ALA 176 HB3 0.08 -0.03 0.10 -0.04 1.41 1.52 2bsxA1 ASN 177 H 0.04 0.74 -0.10 -0.55 8.53 8.67 2bsxA1 ASN 177 HA 0.02 0.07 0.28 -0.75 4.76 4.37 2bsxA1 ASN 177 HB2 0.02 0.29 0.14 -0.04 2.88 3.29 2bsxA1 ASN 177 HB3 0.02 -0.11 0.14 -0.04 2.79 2.80 2bsxA1 ASN 177 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 2bsxA1 ASN 177 HD22 0.01 0.02 -0.11 -0.04 7.74 7.62 2bsxA1 ALA 178 H 0.06 0.45 -0.04 -0.55 8.40 8.33 2bsxA1 ALA 178 HA 0.01 -0.07 0.40 -0.75 4.34 3.93 2bsxA1 ALA 178 HB3 0.04 -0.04 -0.13 -0.04 1.41 1.24 2bsxA1 ALA 179 H -0.00 0.73 0.42 -0.55 8.40 9.00 2bsxA1 ALA 179 HA -0.03 0.23 0.71 -0.75 4.34 4.49 2bsxA1 ALA 179 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.38 2bsxA1 VAL 180 H -0.02 0.29 0.29 -0.55 8.24 8.26 2bsxA1 VAL 180 HA -0.03 0.14 1.08 -0.75 4.13 4.56 2bsxA1 VAL 180 HB -0.01 0.05 -0.06 -0.04 2.12 2.06 2bsxA1 VAL 180 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.48 2bsxA1 VAL 180 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 2bsxA1 VAL 181 H -0.04 0.70 0.32 -0.55 8.24 8.66 2bsxA1 VAL 181 HA -0.05 0.13 1.17 -0.75 4.13 4.63 2bsxA1 VAL 181 HB -0.11 -0.00 -0.03 -0.04 2.12 1.93 2bsxA1 VAL 181 HG13 -0.16 0.01 0.05 -0.04 0.97 0.83 2bsxA1 VAL 181 HG23 -0.08 0.02 0.05 -0.04 0.95 0.89 2bsxA1 GLU 182 H -0.01 0.53 0.27 -0.55 8.60 8.85 2bsxA1 GLU 182 HA 0.05 0.17 0.67 -0.75 4.29 4.43 2bsxA1 GLU 182 HB2 0.05 -0.17 0.23 -0.04 2.09 2.16 2bsxA1 GLU 182 HB3 0.04 0.19 0.07 -0.04 1.99 2.25 2bsxA1 GLU 182 HG2 0.02 0.11 -0.21 -0.04 2.34 2.22 2bsxA1 GLU 182 HG3 0.01 0.01 -0.20 -0.04 2.34 2.11 2bsxA1 MET 183 H 0.06 0.07 0.17 -0.55 8.47 8.22 2bsxA1 MET 183 HA 0.04 0.38 1.11 -0.75 4.52 5.30 2bsxA1 MET 183 HB2 0.06 -0.06 0.05 -0.04 2.15 2.16 2bsxA1 MET 183 HB3 0.06 -0.05 0.06 -0.04 2.03 2.05 2bsxA1 MET 183 HG2 0.11 0.46 -0.10 -0.04 2.63 3.05 2bsxA1 MET 183 HG3 0.12 -0.14 -0.35 -0.04 2.56 2.16 2bsxA1 MET 183 HE3 0.08 -0.01 -0.06 -0.04 2.10 2.07 2bsxA1 GLU 184 H 0.04 0.03 0.09 -0.55 8.60 8.22 2bsxA1 GLU 184 HA 0.03 0.18 0.66 -0.75 4.29 4.40 2bsxA1 GLU 184 HB2 0.03 0.04 -0.05 -0.04 2.09 2.07 2bsxA1 GLU 184 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 2bsxA1 GLU 184 HG2 -0.15 0.24 -0.07 -0.04 2.34 2.32 2bsxA1 GLU 184 HG3 -0.03 -0.10 -0.29 -0.04 2.34 1.88 2bsxA1 LEU 185 H 0.02 0.07 -0.09 -0.55 8.37 7.81 2bsxA1 LEU 185 HA -0.01 0.18 0.19 -0.75 4.35 3.95 2bsxA1 LEU 185 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.50 2bsxA1 LEU 185 HB3 -0.01 0.00 -0.15 -0.04 1.64 1.45 2bsxA1 LEU 185 HG -0.03 0.02 -0.25 -0.04 1.64 1.34 2bsxA1 LEU 185 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.75 2bsxA1 LEU 185 HD23 0.00 0.03 -0.28 -0.04 0.89 0.60 2bsxA1 ALA 186 H -0.00 0.07 -0.17 -0.55 8.40 7.75 2bsxA1 ALA 186 HA -0.02 0.13 0.23 -0.75 4.34 3.94 2bsxA1 ALA 186 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.24 2bsxA1 THR 187 H 0.04 0.09 -0.60 -0.55 8.28 7.26 2bsxA1 THR 187 HA 0.03 0.04 0.23 -0.75 4.39 3.94 2bsxA1 THR 187 HB 0.18 0.13 0.00 -0.04 4.32 4.60 2bsxA1 THR 187 HG23 0.08 0.04 -0.14 -0.04 1.22 1.17 2bsxA1 LEU 188 H 0.08 0.27 -0.12 -0.55 8.37 8.05 2bsxA1 LEU 188 HA -0.28 0.04 0.40 -0.75 4.35 3.76 2bsxA1 LEU 188 HB2 -0.53 -0.02 0.05 -0.04 1.64 1.10 2bsxA1 LEU 188 HB3 -0.17 0.14 0.11 -0.04 1.64 1.68 2bsxA1 LEU 188 HG -0.25 0.03 -0.16 -0.04 1.64 1.22 2bsxA1 LEU 188 HD13 -0.85 0.00 -0.08 -0.04 0.93 -0.03 2bsxA1 LEU 188 HD23 -0.31 -0.00 -0.09 -0.04 0.89 0.44 2bsxA1 MET 189 H -0.06 0.47 -0.26 -0.55 8.47 8.07 2bsxA1 MET 189 HA -0.04 0.06 0.17 -0.75 4.52 3.95 2bsxA1 MET 189 HB2 -0.02 0.02 -0.13 -0.04 2.15 1.98 2bsxA1 MET 189 HB3 -0.02 0.09 -0.25 -0.04 2.03 1.81 2bsxA1 MET 189 HG2 -0.04 -0.00 -0.32 -0.04 2.63 2.22 2bsxA1 MET 189 HG3 -0.05 0.20 -0.17 -0.04 2.56 2.50 2bsxA1 MET 189 HE3 -0.02 0.00 -0.44 -0.04 2.10 1.60 2bsxA1 VAL 190 H 0.01 0.28 -0.35 -0.55 8.24 7.63 2bsxA1 VAL 190 HA 0.13 0.14 0.59 -0.75 4.13 4.24 2bsxA1 VAL 190 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 2bsxA1 VAL 190 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 2bsxA1 VAL 190 HG23 0.05 0.07 -0.06 -0.04 0.95 0.96 2bsxA1 ILE 191 H 0.03 0.53 0.04 -0.55 8.25 8.30 2bsxA1 ILE 191 HA 0.01 0.03 0.35 -0.75 4.18 3.81 2bsxA1 ILE 191 HB 0.06 0.02 0.10 -0.04 1.89 2.03 2bsxA1 ILE 191 HG12 0.03 0.02 0.00 -0.04 1.49 1.50 2bsxA1 ILE 191 HG13 0.05 0.03 0.07 -0.04 1.21 1.33 2bsxA1 ILE 191 HG23 0.04 0.00 -0.26 -0.04 0.93 0.68 2bsxA1 ILE 191 HD13 0.12 -0.04 -0.08 -0.04 0.88 0.84 2bsxA1 GLY 192 H -0.02 0.64 -0.10 -0.55 8.43 8.40 2bsxA1 GLY 192 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.83 2bsxA1 GLY 192 HA3 -0.02 0.11 0.20 -0.51 4.01 3.79 2bsxA1 THR 193 H 0.04 0.41 -0.24 -0.55 8.28 7.94 2bsxA1 THR 193 HA 0.06 -0.01 0.42 -0.75 4.39 4.10 2bsxA1 THR 193 HB 0.25 0.08 0.23 -0.04 4.32 4.84 2bsxA1 THR 193 HG23 0.17 -0.03 0.04 -0.04 1.22 1.36 2bsxA1 LEU 194 H 0.04 0.45 -0.23 -0.55 8.37 8.08 2bsxA1 LEU 194 HA 0.01 -0.02 0.23 -0.75 4.35 3.82 2bsxA1 LEU 194 HB2 -0.01 0.08 0.16 -0.04 1.64 1.82 2bsxA1 LEU 194 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 2bsxA1 LEU 194 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 2bsxA1 LEU 194 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 2bsxA1 LEU 194 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 2bsxA1 ARG 195 H 0.01 0.54 -0.03 -0.55 8.46 8.43 2bsxA1 ARG 195 HA 0.00 0.14 0.80 -0.75 4.34 4.53 2bsxA1 ARG 195 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.80 2bsxA1 ARG 195 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 2bsxA1 ARG 195 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.48 2bsxA1 ARG 195 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.50 2bsxA1 ARG 195 HD2 0.01 -0.09 -0.16 -0.04 3.22 2.94 2bsxA1 ARG 195 HD3 0.00 0.10 -0.08 -0.04 3.22 3.20 2bsxA1 LYS 196 H 0.02 0.38 -0.24 -0.55 8.42 8.02 2bsxA1 LYS 196 HA 0.02 0.01 0.29 -0.75 4.32 3.89 2bsxA1 LYS 196 HB2 0.01 0.15 0.27 -0.04 1.87 2.27 2bsxA1 LYS 196 HB3 0.02 -0.11 0.16 -0.04 1.79 1.82 2bsxA1 LYS 196 HG2 0.02 0.07 -0.10 -0.04 1.46 1.40 2bsxA1 LYS 196 HG3 0.01 0.04 -0.43 -0.04 1.46 1.04 2bsxA1 LYS 196 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2bsxA1 LYS 196 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2bsxA1 LYS 196 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 2bsxA1 LYS 196 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 2bsxA1 VAL 197 H 0.01 0.61 0.11 -0.55 8.24 8.42 2bsxA1 VAL 197 HA -0.02 0.30 0.78 -0.75 4.13 4.44 2bsxA1 VAL 197 HB -0.02 -0.18 -0.04 -0.04 2.12 1.84 2bsxA1 VAL 197 HG13 -0.05 -0.04 -0.51 -0.04 0.97 0.33 2bsxA1 VAL 197 HG23 -0.02 0.06 -0.28 -0.04 0.95 0.67 2bsxA1 LYS 198 H -0.01 0.74 0.35 -0.55 8.42 8.96 2bsxA1 LYS 198 HA 0.00 0.03 0.66 -0.75 4.32 4.26 2bsxA1 LYS 198 HB2 0.02 0.05 0.24 -0.04 1.87 2.15 2bsxA1 LYS 198 HB3 0.01 -0.16 0.11 -0.04 1.79 1.71 2bsxA1 LYS 198 HG2 0.04 -0.06 0.03 -0.04 1.46 1.42 2bsxA1 LYS 198 HG3 0.04 0.16 0.04 -0.04 1.46 1.65 2bsxA1 LYS 198 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 2bsxA1 LYS 198 HD3 0.12 0.08 0.02 -0.04 1.68 1.85 2bsxA1 LYS 198 HE2 0.02 -0.09 0.02 -0.04 2.99 2.89 2bsxA1 LYS 198 HE3 0.04 -0.09 0.03 -0.04 2.99 2.93 2bsxA1 THR 199 H -0.02 0.14 0.28 -0.55 8.28 8.13 2bsxA1 THR 199 HA -0.07 0.29 1.10 -0.75 4.39 4.96 2bsxA1 THR 199 HB -0.12 0.01 0.09 -0.04 4.32 4.25 2bsxA1 THR 199 HG23 -0.10 0.06 -0.31 -0.04 1.22 0.83 2bsxA1 GLY 200 H -0.07 0.56 0.44 -0.55 8.43 8.82 2bsxA1 GLY 200 HA2 0.00 0.08 0.48 -0.51 4.01 4.07 2bsxA1 GLY 200 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2bsxA1 GLY 201 H 0.02 0.35 0.21 -0.55 8.43 8.46 2bsxA1 GLY 201 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2bsxA1 GLY 201 HA3 -0.00 -0.07 0.40 -0.51 4.01 3.83 2bsxA1 ILE 202 H 0.00 0.77 0.47 -0.55 8.25 8.94 2bsxA1 ILE 202 HA 0.01 0.29 1.06 -0.75 4.18 4.78 2bsxA1 ILE 202 HB -0.03 0.02 -0.05 -0.04 1.89 1.79 2bsxA1 ILE 202 HG12 -0.00 -0.07 -0.17 -0.04 1.49 1.21 2bsxA1 ILE 202 HG13 -0.00 0.19 0.00 -0.04 1.21 1.35 2bsxA1 ILE 202 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.79 2bsxA1 ILE 202 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2bsxA1 LEU 203 H 0.02 0.53 0.29 -0.55 8.37 8.66 2bsxA1 LEU 203 HA 0.02 0.15 0.68 -0.75 4.35 4.45 2bsxA1 LEU 203 HB2 0.03 -0.01 -0.18 -0.04 1.64 1.44 2bsxA1 LEU 203 HB3 0.03 0.00 -0.49 -0.04 1.64 1.14 2bsxA1 LEU 203 HG 0.03 -0.02 -0.80 -0.04 1.64 0.81 2bsxA1 LEU 203 HD13 0.02 -0.02 -0.31 -0.04 0.93 0.58 2bsxA1 LEU 203 HD23 0.04 0.01 -0.34 -0.04 0.89 0.56 2bsxA1 ILE 204 H 0.03 0.48 0.36 -0.55 8.25 8.57 2bsxA1 ILE 204 HA 0.04 0.39 0.98 -0.75 4.18 4.84 2bsxA1 ILE 204 HB 0.02 0.01 -0.00 -0.04 1.89 1.87 2bsxA1 ILE 204 HG12 0.03 -0.05 -0.10 -0.04 1.49 1.33 2bsxA1 ILE 204 HG13 0.04 0.27 -0.09 -0.04 1.21 1.39 2bsxA1 ILE 204 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 2bsxA1 ILE 204 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2bsxA1 VAL 205 H 0.05 0.69 0.13 -0.55 8.24 8.56 2bsxA1 VAL 205 HA 0.04 0.09 0.49 -0.75 4.13 3.99 2bsxA1 VAL 205 HB 0.05 -0.11 0.19 -0.04 2.12 2.22 2bsxA1 VAL 205 HG13 0.03 -0.02 -0.41 -0.04 0.97 0.53 2bsxA1 VAL 205 HG23 0.03 0.03 -0.22 -0.04 0.95 0.74 2bsxA1 ASP 206 H 0.05 0.67 0.52 -0.55 8.40 9.09 2bsxA1 ASP 206 HA 0.04 0.11 0.76 -0.75 4.63 4.78 2bsxA1 ASP 206 HB2 0.08 -0.07 0.12 -0.04 2.71 2.80 2bsxA1 ASP 206 HB3 0.05 0.01 0.05 -0.04 2.70 2.76 2bsxA1 GLY 207 H 0.08 0.14 0.23 -0.55 8.43 8.34 2bsxA1 GLY 207 HA2 0.08 0.18 0.51 -0.51 4.01 4.27 2bsxA1 GLY 207 HA3 0.14 0.05 0.33 -0.51 4.01 4.03 2bsxA1 CYS 208 H 0.18 0.30 0.11 -0.55 8.50 8.54 2bsxA1 CYS 208 HA -0.07 0.21 0.92 -0.75 4.58 4.88 2bsxA1 CYS 208 HB2 0.05 0.07 -0.05 -0.04 2.97 2.99 2bsxA1 CYS 208 HB3 0.06 -0.06 0.15 -0.04 2.97 3.07 2bsxA1 PRO 209 HA -2.49 0.09 0.37 -0.51 4.44 1.90 2bsxA1 PRO 209 HB2 -1.11 0.05 0.00 -0.04 2.28 1.18 2bsxA1 PRO 209 HB3 -1.06 0.05 0.12 -0.04 2.02 1.09 2bsxA1 PRO 209 HG2 -1.24 0.07 0.02 -0.04 2.03 0.84 2bsxA1 PRO 209 HG3 -0.59 0.00 0.00 -0.04 2.03 1.41 2bsxA1 PRO 209 HD2 -0.36 0.50 0.18 -0.04 3.68 3.96 2bsxA1 PRO 209 HD3 -0.26 0.01 0.07 -0.04 3.65 3.44 2bsxA1 PHE 210 H -0.49 0.10 -0.50 -0.55 8.34 6.90 2bsxA1 PHE 210 HA -0.26 0.12 0.49 -0.75 4.62 4.22 2bsxA1 PHE 210 HB2 -0.11 0.02 -0.05 -0.04 3.15 2.98 2bsxA1 PHE 210 HB3 -0.10 0.04 0.06 -0.04 3.06 3.01 2bsxA1 PHE 210 HD2 -0.12 0.03 -0.02 -0.04 7.28 7.12 2bsxA1 PHE 210 HE2 -0.09 -0.01 -0.05 -0.04 7.38 7.18 2bsxA1 PHE 210 HZ -0.07 0.11 -0.17 -0.04 7.32 7.14 2bsxA1 LYS 211 H -0.02 0.43 -0.12 -0.55 8.42 8.15 2bsxA1 LYS 211 HA 0.08 0.23 0.90 -0.75 4.32 4.78 2bsxA1 LYS 211 HB2 0.08 0.01 0.17 -0.04 1.87 2.10 2bsxA1 LYS 211 HB3 0.08 0.03 -0.06 -0.04 1.79 1.80 2bsxA1 LYS 211 HG2 0.09 -0.02 0.06 -0.04 1.46 1.55 2bsxA1 LYS 211 HG3 0.11 0.03 0.02 -0.04 1.46 1.58 2bsxA1 LYS 211 HD2 0.06 0.03 0.00 -0.04 1.69 1.74 2bsxA1 LYS 211 HD3 0.07 -0.03 -0.02 -0.04 1.68 1.66 2bsxA1 LYS 211 HE2 0.07 -0.08 0.01 -0.04 2.99 2.96 2bsxA1 LYS 211 HE3 0.06 0.03 0.01 -0.04 2.99 3.06 2bsxA1 TRP 212 H 0.10 0.24 -0.19 -0.55 7.97 7.57 2bsxA1 TRP 212 HA -0.00 0.07 0.40 -0.75 4.62 4.33 2bsxA1 TRP 212 HB2 -0.02 0.05 0.10 -0.04 3.23 3.31 2bsxA1 TRP 212 HB3 -0.00 0.02 -0.01 -0.04 3.23 3.20 2bsxA1 TRP 212 HD1 -0.05 0.00 -0.07 -0.04 7.22 7.07 2bsxA1 TRP 212 HE1 -0.13 -0.14 -0.25 -0.04 10.20 9.64 2bsxA1 TRP 212 HE3 -0.09 0.01 0.04 -0.04 7.59 7.51 2bsxA1 TRP 212 HZ2 -0.51 -0.09 -0.02 -0.04 7.44 6.78 2bsxA1 TRP 212 HZ3 -0.46 0.06 0.14 -0.04 7.13 6.83 2bsxA1 TRP 212 HH2 -1.54 0.09 0.09 -0.04 7.19 5.79 2bsxA1 ASP 213 H 0.19 0.06 -0.34 -0.55 8.40 7.76 2bsxA1 ASP 213 HA 0.13 0.09 0.32 -0.75 4.63 4.41 2bsxA1 ASP 213 HB2 0.08 0.02 0.04 -0.04 2.71 2.80 2bsxA1 ASP 213 HB3 0.11 -0.01 0.04 -0.04 2.70 2.80 2bsxA1 GLU 214 H 0.12 0.42 -0.72 -0.55 8.60 7.88 2bsxA1 GLU 214 HA 0.05 0.17 0.48 -0.75 4.29 4.24 2bsxA1 GLU 214 HB2 0.08 0.18 0.10 -0.04 2.09 2.41 2bsxA1 GLU 214 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 2bsxA1 GLU 214 HG2 0.05 0.02 -0.07 -0.04 2.34 2.29 2bsxA1 GLU 214 HG3 0.07 -0.10 -0.12 -0.04 2.34 2.15 2bsxA1 LEU 221 HA 0.02 -0.00 0.22 -0.75 4.35 3.84 2bsxA1 LEU 221 HB2 0.03 -0.00 0.05 -0.04 1.64 1.68 2bsxA1 LEU 221 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 2bsxA1 LEU 221 HG 0.01 0.03 0.05 -0.04 1.64 1.69 2bsxA1 LEU 221 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 2bsxA1 LEU 221 HD23 0.01 0.00 0.08 -0.04 0.89 0.95 2bsxA1 VAL 222 H 0.04 0.13 0.12 -0.55 8.24 7.99 2bsxA1 VAL 222 HA 0.06 0.08 0.56 -0.75 4.13 4.08 2bsxA1 VAL 222 HB 0.03 0.03 0.05 -0.04 2.12 2.19 2bsxA1 VAL 222 HG13 0.04 -0.01 0.03 -0.04 0.97 0.99 2bsxA1 VAL 222 HG23 0.04 0.03 0.09 -0.04 0.95 1.07 2bsxA1 PRO 223 HA 0.02 -0.02 0.40 -0.51 4.44 4.33 2bsxA1 PRO 223 HB2 0.04 0.11 -0.05 -0.04 2.28 2.33 2bsxA1 PRO 223 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2bsxA1 PRO 223 HG2 0.02 0.08 0.02 -0.04 2.03 2.11 2bsxA1 PRO 223 HG3 0.02 0.00 0.03 -0.04 2.03 2.05 2bsxA1 PRO 223 HD2 0.04 0.15 -0.17 -0.04 3.68 3.66 2bsxA1 PRO 223 HD3 0.03 0.04 0.06 -0.04 3.65 3.74 2bsxA1 HIS 224 H 0.14 0.61 -0.36 -0.55 8.41 8.26 2bsxA1 HIS 224 HA 0.01 0.05 0.64 -0.75 4.63 4.57 2bsxA1 HIS 224 HB2 0.01 -0.01 0.12 -0.04 3.26 3.34 2bsxA1 HIS 224 HB3 0.01 0.35 0.19 -0.04 3.20 3.71 2bsxA1 HIS 224 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.80 2bsxA1 HIS 224 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 2bsxA1 GLN 225 H 0.09 0.33 0.09 -0.55 8.47 8.43 2bsxA1 GLN 225 HA -0.14 0.08 0.56 -0.75 4.36 4.10 2bsxA1 GLN 225 HB2 0.04 0.02 0.30 -0.04 2.15 2.48 2bsxA1 GLN 225 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2bsxA1 GLN 225 HG2 0.21 -0.04 0.05 -0.04 2.40 2.58 2bsxA1 GLN 225 HG3 0.09 0.00 0.08 -0.04 2.39 2.53 2bsxA1 GLN 225 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 2bsxA1 GLN 225 HE22 0.05 0.38 0.10 -0.04 7.69 8.18 2bsxA1 LEU 226 H -0.00 0.66 0.02 -0.55 8.37 8.51 2bsxA1 LEU 226 HA -0.02 -0.02 0.44 -0.75 4.35 4.00 2bsxA1 LEU 226 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 2bsxA1 LEU 226 HB3 -0.01 0.18 0.04 -0.04 1.64 1.81 2bsxA1 LEU 226 HG -0.01 -0.05 -0.00 -0.04 1.64 1.54 2bsxA1 LEU 226 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2bsxA1 LEU 226 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2bsxA1 GLU 227 H -0.05 0.44 -0.37 -0.55 8.60 8.08 2bsxA1 GLU 227 HA -0.04 -0.00 0.49 -0.75 4.29 3.99 2bsxA1 GLU 227 HB2 -0.02 0.11 0.21 -0.04 2.09 2.35 2bsxA1 GLU 227 HB3 -0.10 0.18 0.18 -0.04 1.99 2.21 2bsxA1 GLU 227 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2bsxA1 GLU 227 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 2bsxA1 ASN 228 H -0.18 0.45 -0.16 -0.55 8.53 8.10 2bsxA1 ASN 228 HA -0.09 0.04 0.36 -0.75 4.76 4.32 2bsxA1 ASN 228 HB2 -0.13 0.09 0.18 -0.04 2.88 2.98 2bsxA1 ASN 228 HB3 -0.09 -0.01 0.00 -0.04 2.79 2.66 2bsxA1 ASN 228 HD21 -0.87 -0.04 -0.03 -0.04 7.03 6.05 2bsxA1 ASN 228 HD22 -0.30 -0.10 0.05 -0.04 7.74 7.35 2bsxA1 MET 229 H -0.06 0.55 -0.24 -0.55 8.47 8.17 2bsxA1 MET 229 HA -0.04 0.04 0.25 -0.75 4.52 4.01 2bsxA1 MET 229 HB2 -0.03 0.17 0.06 -0.04 2.15 2.31 2bsxA1 MET 229 HB3 -0.03 0.03 0.06 -0.04 2.03 2.05 2bsxA1 MET 229 HG2 -0.03 -0.06 -0.14 -0.04 2.63 2.36 2bsxA1 MET 229 HG3 -0.02 0.01 -0.10 -0.04 2.56 2.42 2bsxA1 MET 229 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.94 2bsxA1 ILE 230 H -0.05 0.54 -0.15 -0.55 8.25 8.04 2bsxA1 ILE 230 HA -0.06 -0.05 0.46 -0.75 4.18 3.78 2bsxA1 ILE 230 HB -0.05 0.17 0.09 -0.04 1.89 2.06 2bsxA1 ILE 230 HG12 -0.04 0.64 0.20 -0.04 1.49 2.25 2bsxA1 ILE 230 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.09 2bsxA1 ILE 230 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2bsxA1 ILE 230 HD13 -0.03 -0.07 -0.06 -0.04 0.88 0.68 2bsxA1 LYS 231 H -0.05 0.51 -0.27 -0.55 8.42 8.05 2bsxA1 LYS 231 HA -0.11 -0.01 0.35 -0.75 4.32 3.78 2bsxA1 LYS 231 HB2 -0.02 0.16 0.11 -0.04 1.87 2.08 2bsxA1 LYS 231 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.76 2bsxA1 LYS 231 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.39 2bsxA1 LYS 231 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 2bsxA1 LYS 231 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.69 2bsxA1 LYS 231 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.69 2bsxA1 LYS 231 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.82 2bsxA1 LYS 231 HE3 -0.02 0.11 -0.10 -0.04 2.99 2.94 2bsxA1 ILE 232 H -0.05 0.52 -0.19 -0.55 8.25 7.98 2bsxA1 ILE 232 HA -0.04 0.05 0.44 -0.75 4.18 3.87 2bsxA1 ILE 232 HB -0.05 0.12 0.08 -0.04 1.89 1.99 2bsxA1 ILE 232 HG12 -0.04 -0.03 -0.19 -0.04 1.49 1.18 2bsxA1 ILE 232 HG13 -0.04 0.32 -0.01 -0.04 1.21 1.44 2bsxA1 ILE 232 HG23 -0.06 -0.05 -0.11 -0.04 0.93 0.66 2bsxA1 ILE 232 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 2bsxA1 ALA 233 H -0.07 0.41 -0.34 -0.55 8.40 7.85 2bsxA1 ALA 233 HA -0.09 0.02 0.43 -0.75 4.34 3.94 2bsxA1 ALA 233 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 2bsxA1 LEU 234 H -0.14 1.03 0.16 -0.55 8.37 8.87 2bsxA1 LEU 234 HA -0.16 0.00 0.50 -0.75 4.35 3.94 2bsxA1 LEU 234 HB2 -0.41 0.07 0.07 -0.04 1.64 1.33 2bsxA1 LEU 234 HB3 -0.93 -0.04 -0.14 -0.04 1.64 0.49 2bsxA1 LEU 234 HG -0.16 0.06 -0.03 -0.04 1.64 1.47 2bsxA1 LEU 234 HD13 -0.46 -0.00 -0.17 -0.04 0.93 0.26 2bsxA1 LEU 234 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2bsxA1 GLY 235 H -0.07 0.59 -0.32 -0.55 8.43 8.08 2bsxA1 GLY 235 HA2 0.22 -0.00 0.36 -0.51 4.01 4.08 2bsxA1 GLY 235 HA3 0.07 0.17 0.23 -0.51 4.01 3.97 2bsxA1 ALA 236 H -0.08 0.33 -0.46 -0.55 8.40 7.64 2bsxA1 ALA 236 HA -0.06 0.03 0.40 -0.75 4.34 3.94 2bsxA1 ALA 236 HB3 -0.10 0.04 0.03 -0.04 1.41 1.35 2bsxA1 CYS 237 H -0.25 0.55 -0.19 -0.55 8.50 8.07 2bsxA1 CYS 237 HA -0.28 -0.03 0.34 -0.75 4.58 3.86 2bsxA1 CYS 237 HB2 -1.10 0.13 0.06 -0.04 2.97 2.01 2bsxA1 CYS 237 HB3 -1.53 -0.04 -0.17 -0.04 2.97 1.18 2bsxA1 ALA 238 H -0.15 0.61 -0.16 -0.55 8.40 8.15 2bsxA1 ALA 238 HA 0.16 0.02 0.45 -0.75 4.34 4.22 2bsxA1 ALA 238 HB3 0.24 0.03 -0.01 -0.04 1.41 1.63 2bsxA1 LYS 239 H 0.01 0.71 -0.12 -0.55 8.42 8.46 2bsxA1 LYS 239 HA 0.00 -0.00 0.35 -0.75 4.32 3.92 2bsxA1 LYS 239 HB2 -0.03 0.15 0.25 -0.04 1.87 2.20 2bsxA1 LYS 239 HB3 -0.04 -0.06 -0.05 -0.04 1.79 1.60 2bsxA1 LYS 239 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2bsxA1 LYS 239 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 2bsxA1 LYS 239 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 2bsxA1 LYS 239 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.50 2bsxA1 LYS 239 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2bsxA1 LYS 239 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2bsxA1 LEU 240 H -0.05 0.66 -0.26 -0.55 8.37 8.17 2bsxA1 LEU 240 HA -0.02 0.01 0.36 -0.75 4.35 3.95 2bsxA1 LEU 240 HB2 -0.06 0.17 0.08 -0.04 1.64 1.79 2bsxA1 LEU 240 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 2bsxA1 LEU 240 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 2bsxA1 LEU 240 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2bsxA1 LEU 240 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.78 2bsxA1 ALA 241 H 0.02 0.56 -0.24 -0.55 8.40 8.20 2bsxA1 ALA 241 HA 0.22 -0.03 0.55 -0.75 4.34 4.33 2bsxA1 ALA 241 HB3 0.12 0.01 0.13 -0.04 1.41 1.63 2bsxA1 THR 242 H 0.04 0.45 -0.22 -0.55 8.28 8.01 2bsxA1 THR 242 HA 0.04 0.02 0.39 -0.75 4.39 4.09 2bsxA1 THR 242 HB -0.00 0.33 0.14 -0.04 4.32 4.74 2bsxA1 THR 242 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.94 2bsxA1 LYS 243 H -0.09 0.21 -0.39 -0.55 8.42 7.59 2bsxA1 LYS 243 HA -0.12 0.05 0.21 -0.75 4.32 3.70 2bsxA1 LYS 243 HB2 -0.74 0.02 -0.08 -0.04 1.87 1.03 2bsxA1 LYS 243 HB3 -0.26 -0.05 0.04 -0.04 1.79 1.49 2bsxA1 LYS 243 HG2 -0.17 0.18 0.01 -0.04 1.46 1.44 2bsxA1 LYS 243 HG3 -0.26 -0.06 0.04 -0.04 1.46 1.13 2bsxA1 LYS 243 HD2 -0.11 -0.06 -0.01 -0.04 1.69 1.48 2bsxA1 LYS 243 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 2bsxA1 LYS 243 HE2 -0.05 0.54 0.14 -0.04 2.99 3.58 2bsxA1 LYS 243 HE3 -0.07 -0.12 -0.02 -0.04 2.99 2.74 2bsxA1 TYR 244 H -0.02 0.19 -0.21 -0.55 8.29 7.69 2bsxA1 TYR 244 HA 0.01 0.11 0.55 -0.75 4.56 4.48 2bsxA1 TYR 244 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 2bsxA1 TYR 244 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 2bsxA1 TYR 244 HD2 0.00 0.04 0.05 -0.04 7.15 7.21 2bsxA1 TYR 244 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 2bsxA1 ALA 245 H 0.11 0.37 -0.09 -0.55 8.40 8.25 2bsxA1 ALA 245 HA 0.08 -0.11 0.41 -0.75 4.34 3.97 2bsxA1 ALA 245 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 2bsxA1 LEU 246 H 0.06 0.04 0.32 -0.55 8.37 8.24 2bsxA1 LEU 246 HA 0.03 0.00 0.24 -0.75 4.35 3.87 2bsxA1 LEU 246 HB2 0.03 0.23 0.07 -0.04 1.64 1.93 2bsxA1 LEU 246 HB3 0.02 0.01 0.40 -0.04 1.64 2.03 2bsxA1 LEU 246 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 2bsxA1 LEU 246 HD13 0.02 -0.03 0.04 -0.04 0.93 0.93 2bsxA1 LEU 246 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2bsxA1 GLU 247 H 0.04 0.07 0.13 -0.55 8.60 8.29 2bsxA1 GLU 247 HA 0.03 0.22 0.17 -0.75 4.29 3.95 2bsxA1 GLU 247 HB2 0.03 0.09 0.13 -0.04 2.09 2.31 2bsxA1 GLU 247 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 2bsxA1 GLU 247 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2bsxA1 GLU 247 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35