============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 7 0.900 -9.560 9.676 13.567 -99.200 -91.000 PHE 15 1.000 2.261 -8.587 0.125 -99.200 -91.000 PHE 29 1.000 3.786 2.489 10.075 -99.200 -91.000 HIS 32 0.900 7.918 6.754 14.700 -99.200 -91.000 TYR 36 0.840 6.794 12.229 12.431 -99.200 -91.000 HIS 52 0.900 3.685 -11.321 -11.098 -99.200 -91.000 TYR 54 0.840 10.677 -17.060 -4.979 -99.200 -91.000 TYR 61 0.840 7.901 -13.535 -3.419 -99.200 -91.000 TYR 77 0.840 -7.917 -0.103 4.167 -99.200 -91.000 TYR 89 0.840 14.456 -8.841 -7.628 -99.200 -91.000 PHE 95 1.000 19.476 -5.307 0.927 -99.200 -91.000 PHE 97 1.000 17.205 -2.689 4.585 -99.200 -91.000 TYR 122 0.840 11.529 -7.858 13.825 -99.200 -91.000 HIS 132 0.900 13.336 5.457 3.557 -99.200 -91.000 HIS 136 0.900 10.928 7.121 -0.351 -99.200 -91.000 PHE 138 1.000 1.613 10.602 3.692 -99.200 -91.000 HIS 142 0.900 15.785 7.552 -0.916 -99.200 -91.000 PHE 152 1.000 18.842 3.918 -0.742 -99.200 -91.000 PHE 166 1.000 8.798 11.056 8.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7mA1 LEU -6 HA -0.02 -0.02 0.09 -0.75 4.35 3.64 2x7mA1 LEU -6 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.62 2x7mA1 LEU -6 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.65 2x7mA1 LEU -6 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2x7mA1 LEU -6 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2x7mA1 LEU -6 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 2x7mA1 VAL -5 H -0.04 0.11 0.05 -0.55 8.24 7.81 2x7mA1 VAL -5 HA -0.09 0.08 0.36 -0.75 4.13 3.72 2x7mA1 VAL -5 HB -0.22 -0.06 -0.04 -0.04 2.12 1.77 2x7mA1 VAL -5 HG13 -0.69 0.02 -0.04 -0.04 0.97 0.23 2x7mA1 VAL -5 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2x7mA1 PRO -4 HA -0.05 0.01 0.43 -0.51 4.44 4.32 2x7mA1 PRO -4 HB2 -0.06 0.02 0.04 -0.04 2.28 2.24 2x7mA1 PRO -4 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2x7mA1 PRO -4 HG2 -0.05 0.03 0.09 -0.04 2.03 2.06 2x7mA1 PRO -4 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 2x7mA1 PRO -4 HD2 -0.12 0.04 0.19 -0.04 3.68 3.76 2x7mA1 PRO -4 HD3 -0.06 0.21 0.24 -0.04 3.65 3.99 2x7mA1 ARG -3 H -0.04 0.07 0.19 -0.55 8.46 8.13 2x7mA1 ARG -3 HA -0.04 -0.01 0.39 -0.75 4.34 3.92 2x7mA1 ARG -3 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 2x7mA1 ARG -3 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 2x7mA1 GLY -2 H -0.02 0.09 0.20 -0.55 8.43 8.15 2x7mA1 GLY -2 HA2 0.00 0.14 0.41 -0.51 4.01 4.05 2x7mA1 GLY -2 HA3 0.01 0.01 0.31 -0.51 4.01 3.84 2x7mA1 SER -1 H -0.07 0.42 -0.17 -0.55 8.46 8.09 2x7mA1 SER -1 HA 0.00 0.18 0.61 -0.75 4.49 4.53 2x7mA1 SER -1 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.92 2x7mA1 SER -1 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.82 2x7mA1 HIS 0 H 0.04 -0.02 -0.21 -0.55 8.41 7.68 2x7mA1 HIS 0 HA 0.01 0.39 0.92 -0.75 4.63 5.20 2x7mA1 HIS 0 HB2 0.01 -0.11 0.10 -0.04 3.26 3.23 2x7mA1 HIS 0 HB3 0.02 -0.02 -0.04 -0.04 3.20 3.12 2x7mA1 HIS 0 HD2 0.01 -0.05 -0.05 -0.04 6.97 6.84 2x7mA1 HIS 0 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 2x7mA1 MET 1 H 0.10 0.35 -0.01 -0.55 8.47 8.36 2x7mA1 MET 1 HA 0.11 0.05 0.62 -0.75 4.52 4.55 2x7mA1 MET 1 HB2 0.08 0.06 0.05 -0.04 2.15 2.30 2x7mA1 MET 1 HB3 0.13 -0.05 -0.14 -0.04 2.03 1.93 2x7mA1 MET 1 HG2 0.12 -0.01 -0.00 -0.04 2.63 2.70 2x7mA1 MET 1 HG3 0.08 0.17 -0.01 -0.04 2.56 2.76 2x7mA1 MET 1 HE3 0.27 -0.02 -0.14 -0.04 2.10 2.16 2x7mA1 LYS 2 H 0.11 0.13 0.20 -0.55 8.42 8.31 2x7mA1 LYS 2 HA 0.14 0.28 0.86 -0.75 4.32 4.85 2x7mA1 LYS 2 HB2 0.12 -0.24 0.31 -0.04 1.87 2.02 2x7mA1 LYS 2 HB3 0.20 0.09 0.13 -0.04 1.79 2.17 2x7mA1 LYS 2 HG2 0.07 0.00 0.01 -0.04 1.46 1.51 2x7mA1 LYS 2 HG3 0.07 0.09 0.05 -0.04 1.46 1.64 2x7mA1 LYS 2 HD2 -0.10 0.14 0.10 -0.04 1.69 1.79 2x7mA1 LYS 2 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 2x7mA1 LYS 2 HE2 -0.00 -0.13 -0.11 -0.04 2.99 2.71 2x7mA1 LYS 2 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.78 2x7mA1 LEU 3 H 0.13 0.60 0.24 -0.55 8.37 8.79 2x7mA1 LEU 3 HA 0.11 0.26 0.98 -0.75 4.35 4.95 2x7mA1 LEU 3 HB2 0.11 0.00 -0.06 -0.04 1.64 1.65 2x7mA1 LEU 3 HB3 0.14 -0.05 -0.20 -0.04 1.64 1.49 2x7mA1 LEU 3 HG 0.21 0.01 -0.12 -0.04 1.64 1.70 2x7mA1 LEU 3 HD13 0.16 0.03 -0.32 -0.04 0.93 0.76 2x7mA1 LEU 3 HD23 0.14 -0.00 -0.17 -0.04 0.89 0.81 2x7mA1 CYS 4 H -0.09 0.64 0.36 -0.55 8.50 8.85 2x7mA1 CYS 4 HA -0.29 0.21 1.09 -0.75 4.58 4.84 2x7mA1 CYS 4 HB2 -1.91 0.02 -0.07 -0.04 2.97 0.96 2x7mA1 CYS 4 HB3 -0.48 -0.05 0.19 -0.04 2.97 2.59 2x7mA1 LEU 5 H -0.09 0.64 0.32 -0.55 8.37 8.70 2x7mA1 LEU 5 HA -0.07 0.38 1.04 -0.75 4.35 4.95 2x7mA1 LEU 5 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 2x7mA1 LEU 5 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.47 2x7mA1 LEU 5 HG 0.09 -0.06 -0.07 -0.04 1.64 1.56 2x7mA1 LEU 5 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2x7mA1 LEU 5 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 2x7mA1 VAL 6 H -0.09 0.73 0.32 -0.55 8.24 8.65 2x7mA1 VAL 6 HA -0.16 0.19 0.71 -0.75 4.13 4.12 2x7mA1 VAL 6 HB -0.23 -0.08 -0.04 -0.04 2.12 1.73 2x7mA1 VAL 6 HG13 -0.47 -0.01 -0.56 -0.04 0.97 -0.12 2x7mA1 VAL 6 HG23 -0.18 0.04 -0.34 -0.04 0.95 0.43 2x7mA1 ALA 7 H -0.13 0.84 0.45 -0.55 8.40 9.02 2x7mA1 ALA 7 HA -0.02 0.13 0.94 -0.75 4.34 4.64 2x7mA1 ALA 7 HB3 -0.03 0.02 0.19 -0.04 1.41 1.55 2x7mA1 PHE 8 H 0.16 0.76 0.51 -0.55 8.34 9.21 2x7mA1 PHE 8 HA -0.05 0.22 0.61 -0.75 4.62 4.65 2x7mA1 PHE 8 HB2 -0.07 0.08 0.21 -0.04 3.15 3.33 2x7mA1 PHE 8 HB3 -0.12 -0.11 0.03 -0.04 3.06 2.82 2x7mA1 PHE 8 HD2 -0.08 0.01 -0.34 -0.04 7.28 6.83 2x7mA1 PHE 8 HE2 -0.05 0.08 -0.15 -0.04 7.38 7.23 2x7mA1 PHE 8 HZ -0.03 0.13 -0.07 -0.04 7.32 7.32 2x7mA1 ASP 9 H 0.06 0.22 0.04 -0.55 8.40 8.17 2x7mA1 ASP 9 HA 0.02 0.21 0.44 -0.75 4.63 4.55 2x7mA1 ASP 9 HB2 0.02 -0.03 0.17 -0.04 2.71 2.83 2x7mA1 ASP 9 HB3 0.03 0.20 -0.02 -0.04 2.70 2.87 2x7mA1 GLY 10 H 0.01 0.22 0.12 -0.55 8.43 8.23 2x7mA1 GLY 10 HA2 0.01 0.09 0.36 -0.51 4.01 3.95 2x7mA1 GLY 10 HA3 0.01 0.19 0.69 -0.51 4.01 4.39 2x7mA1 ARG 11 H 0.02 0.02 -0.39 -0.55 8.46 7.56 2x7mA1 ARG 11 HA 0.01 0.27 0.77 -0.75 4.34 4.63 2x7mA1 ARG 11 HB2 0.02 -0.07 0.02 -0.04 1.90 1.82 2x7mA1 ARG 11 HB3 0.01 0.07 0.15 -0.04 1.80 1.99 2x7mA1 ARG 11 HG2 0.00 0.10 -0.09 -0.04 1.67 1.64 2x7mA1 ARG 11 HG3 0.01 -0.16 -0.22 -0.04 1.67 1.26 2x7mA1 ARG 11 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2x7mA1 ARG 11 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2x7mA1 ILE 12 H 0.03 0.15 -0.30 -0.55 8.25 7.57 2x7mA1 ILE 12 HA 0.06 0.18 0.65 -0.75 4.18 4.32 2x7mA1 ILE 12 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 2x7mA1 ILE 12 HG12 0.06 0.02 -0.36 -0.04 1.49 1.18 2x7mA1 ILE 12 HG13 0.05 -0.20 -0.18 -0.04 1.21 0.84 2x7mA1 ILE 12 HG23 0.09 0.04 -0.25 -0.04 0.93 0.78 2x7mA1 ILE 12 HD13 0.05 0.05 -0.08 -0.04 0.88 0.86 2x7mA1 PRO 13 HA -0.01 0.01 0.34 -0.51 4.44 4.27 2x7mA1 PRO 13 HB2 -0.41 0.02 0.01 -0.04 2.28 1.86 2x7mA1 PRO 13 HB3 -0.18 0.03 0.06 -0.04 2.02 1.89 2x7mA1 PRO 13 HG2 -0.22 0.05 0.06 -0.04 2.03 1.88 2x7mA1 PRO 13 HG3 -0.08 0.07 0.03 -0.04 2.03 2.00 2x7mA1 PRO 13 HD2 0.09 0.05 0.17 -0.04 3.68 3.95 2x7mA1 PRO 13 HD3 0.02 0.49 0.38 -0.04 3.65 4.49 2x7mA1 MET 14 H 0.03 0.15 0.18 -0.55 8.47 8.29 2x7mA1 MET 14 HA 0.06 -0.00 0.34 -0.75 4.52 4.16 2x7mA1 MET 14 HB2 0.31 0.21 -0.10 -0.04 2.15 2.53 2x7mA1 MET 14 HB3 0.11 -0.07 0.14 -0.04 2.03 2.17 2x7mA1 MET 14 HG2 0.04 0.02 0.02 -0.04 2.63 2.67 2x7mA1 MET 14 HG3 0.03 -0.04 -0.30 -0.04 2.56 2.20 2x7mA1 MET 14 HE3 0.06 -0.01 -0.00 -0.04 2.10 2.10 2x7mA1 LEU 15 H 0.05 0.27 -0.19 -0.55 8.37 7.96 2x7mA1 LEU 15 HA 0.05 0.11 0.21 -0.75 4.35 3.96 2x7mA1 LEU 15 HB2 0.03 0.13 0.04 -0.04 1.64 1.80 2x7mA1 LEU 15 HB3 0.03 -0.05 0.08 -0.04 1.64 1.65 2x7mA1 LEU 15 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 2x7mA1 LEU 15 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2x7mA1 LEU 15 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2x7mA1 SER 16 H 0.03 0.08 -0.19 -0.55 8.46 7.84 2x7mA1 SER 16 HA 0.03 0.11 0.30 -0.75 4.49 4.17 2x7mA1 SER 16 HB2 0.02 0.07 0.02 -0.04 3.95 4.01 2x7mA1 SER 16 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2x7mA1 SER 17 H 0.04 0.10 -0.29 -0.55 8.46 7.77 2x7mA1 SER 17 HA 0.03 0.07 0.46 -0.75 4.49 4.29 2x7mA1 SER 17 HB2 0.06 0.13 0.11 -0.04 3.95 4.20 2x7mA1 SER 17 HB3 0.04 0.01 0.02 -0.04 3.93 3.96 2x7mA1 ILE 18 H 0.04 0.58 -0.11 -0.55 8.25 8.21 2x7mA1 ILE 18 HA -0.01 0.02 0.36 -0.75 4.18 3.80 2x7mA1 ILE 18 HB 0.01 0.13 0.13 -0.04 1.89 2.12 2x7mA1 ILE 18 HG12 -0.17 -0.04 -0.03 -0.04 1.49 1.21 2x7mA1 ILE 18 HG13 -0.00 0.05 -0.01 -0.04 1.21 1.20 2x7mA1 ILE 18 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2x7mA1 ILE 18 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 2x7mA1 VAL 19 H 0.04 0.50 -0.18 -0.55 8.24 8.05 2x7mA1 VAL 19 HA 0.13 0.05 0.28 -0.75 4.13 3.83 2x7mA1 VAL 19 HB 0.04 0.05 0.12 -0.04 2.12 2.28 2x7mA1 VAL 19 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.84 2x7mA1 VAL 19 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2x7mA1 ASP 20 H 0.05 0.54 -0.11 -0.55 8.40 8.34 2x7mA1 ASP 20 HA 0.04 0.02 0.37 -0.75 4.63 4.31 2x7mA1 ASP 20 HB2 0.03 0.04 0.20 -0.04 2.71 2.95 2x7mA1 ASP 20 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.64 2x7mA1 ARG 21 H 0.06 0.69 -0.14 -0.55 8.46 8.51 2x7mA1 ARG 21 HA 0.05 0.01 0.43 -0.75 4.34 4.07 2x7mA1 ARG 21 HB2 0.04 0.09 0.12 -0.04 1.90 2.11 2x7mA1 ARG 21 HB3 0.02 -0.04 0.00 -0.04 1.80 1.74 2x7mA1 ARG 21 HG2 0.03 -0.09 0.00 -0.04 1.67 1.57 2x7mA1 ARG 21 HG3 0.02 0.04 0.00 -0.04 1.67 1.69 2x7mA1 ARG 21 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2x7mA1 ARG 21 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2x7mA1 PHE 22 H 0.21 0.72 -0.08 -0.55 8.34 8.64 2x7mA1 PHE 22 HA 0.09 0.01 0.41 -0.75 4.62 4.37 2x7mA1 PHE 22 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 2x7mA1 PHE 22 HB3 0.03 0.06 0.12 -0.04 3.06 3.23 2x7mA1 PHE 22 HD2 0.07 0.01 -0.07 -0.04 7.28 7.25 2x7mA1 PHE 22 HE2 0.10 0.01 -0.28 -0.04 7.38 7.17 2x7mA1 PHE 22 HZ 0.12 0.06 -0.18 -0.04 7.32 7.28 2x7mA1 GLU 23 H 0.12 0.68 -0.17 -0.55 8.60 8.68 2x7mA1 GLU 23 HA -0.14 0.00 0.30 -0.75 4.29 3.70 2x7mA1 GLU 23 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 2x7mA1 GLU 23 HB3 0.03 0.11 0.17 -0.04 1.99 2.26 2x7mA1 GLU 23 HG2 -0.03 -0.01 -0.26 -0.04 2.34 2.00 2x7mA1 GLU 23 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2x7mA1 GLU 24 H 0.01 0.48 -0.18 -0.55 8.60 8.36 2x7mA1 GLU 24 HA -0.03 0.01 0.39 -0.75 4.29 3.91 2x7mA1 GLU 24 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2x7mA1 GLU 24 HB3 0.03 0.08 0.18 -0.04 1.99 2.24 2x7mA1 GLU 24 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2x7mA1 GLU 24 HG3 0.02 0.01 -0.19 -0.04 2.34 2.13 2x7mA1 HIS 25 H 0.07 0.60 -0.17 -0.55 8.41 8.38 2x7mA1 HIS 25 HA -0.03 -0.03 0.28 -0.75 4.63 4.11 2x7mA1 HIS 25 HB2 0.01 -0.02 0.10 -0.04 3.26 3.32 2x7mA1 HIS 25 HB3 -0.03 0.09 0.20 -0.04 3.20 3.42 2x7mA1 HIS 25 HD2 0.09 0.02 -0.07 -0.04 6.97 6.96 2x7mA1 HIS 25 HE1 0.10 -0.12 -0.22 -0.04 7.75 7.47 2x7mA1 VAL 26 H -0.22 0.66 -0.06 -0.55 8.24 8.07 2x7mA1 VAL 26 HA -0.01 0.03 0.27 -0.75 4.13 3.65 2x7mA1 VAL 26 HB -0.07 -0.03 0.05 -0.04 2.12 2.03 2x7mA1 VAL 26 HG13 -0.47 0.03 -0.01 -0.04 0.97 0.48 2x7mA1 VAL 26 HG23 -0.38 0.06 -0.12 -0.04 0.95 0.47 2x7mA1 SER 27 H -0.12 0.37 -0.49 -0.55 8.46 7.68 2x7mA1 SER 27 HA -0.08 0.35 0.41 -0.75 4.49 4.42 2x7mA1 SER 27 HB2 -0.07 -0.14 -0.25 -0.04 3.95 3.45 2x7mA1 SER 27 HB3 -0.08 0.13 0.15 -0.04 3.93 4.08 2x7mA1 GLU 28 H -0.22 0.44 -0.33 -0.55 8.60 7.95 2x7mA1 GLU 28 HA -0.23 -0.00 0.39 -0.75 4.29 3.69 2x7mA1 GLU 28 HB2 -0.32 -0.01 0.12 -0.04 2.09 1.85 2x7mA1 GLU 28 HB3 -0.80 0.09 0.11 -0.04 1.99 1.35 2x7mA1 GLU 28 HG2 -0.93 -0.00 -0.19 -0.04 2.34 1.17 2x7mA1 GLU 28 HG3 -0.33 -0.03 0.06 -0.04 2.34 2.00 2x7mA1 TYR 29 H -0.15 0.34 -0.30 -0.55 8.29 7.63 2x7mA1 TYR 29 HA -0.11 0.09 0.65 -0.75 4.56 4.43 2x7mA1 TYR 29 HB2 -0.11 0.11 0.10 -0.04 3.06 3.13 2x7mA1 TYR 29 HB3 -0.23 -0.02 0.02 -0.04 2.98 2.71 2x7mA1 TYR 29 HD2 -0.08 0.06 0.02 -0.04 7.15 7.11 2x7mA1 TYR 29 HE2 -0.12 0.04 -0.00 -0.04 6.85 6.73 2x7mA1 LEU 30 H -0.03 0.45 0.12 -0.55 8.37 8.37 2x7mA1 LEU 30 HA -0.09 0.13 0.60 -0.75 4.35 4.24 2x7mA1 LEU 30 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.58 2x7mA1 LEU 30 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.58 2x7mA1 LEU 30 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 2x7mA1 LEU 30 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.86 2x7mA1 LEU 30 HD23 -0.30 0.00 -0.22 -0.04 0.89 0.33 2x7mA1 GLY 31 H -0.06 0.29 -0.21 -0.55 8.43 7.90 2x7mA1 GLY 31 HA2 0.00 0.18 0.76 -0.51 4.01 4.44 2x7mA1 GLY 31 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.80 2x7mA1 GLU 32 H 0.01 0.07 0.13 -0.55 8.60 8.26 2x7mA1 GLU 32 HA -0.06 -0.02 0.48 -0.75 4.29 3.93 2x7mA1 GLU 32 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 2x7mA1 GLU 32 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 2x7mA1 GLU 32 HG2 -0.38 -0.03 -0.17 -0.04 2.34 1.72 2x7mA1 GLU 32 HG3 -0.16 0.11 -0.20 -0.04 2.34 2.04 2x7mA1 VAL 33 H -0.07 0.10 0.23 -0.55 8.24 7.95 2x7mA1 VAL 33 HA -0.03 0.18 0.80 -0.75 4.13 4.32 2x7mA1 VAL 33 HB 0.01 0.00 -0.11 -0.04 2.12 1.98 2x7mA1 VAL 33 HG13 -0.04 0.00 -0.01 -0.04 0.97 0.88 2x7mA1 VAL 33 HG23 -0.04 0.00 0.02 -0.04 0.95 0.89 2x7mA1 LYS 34 H -0.01 0.55 0.16 -0.55 8.42 8.57 2x7mA1 LYS 34 HA -0.04 0.08 0.87 -0.75 4.32 4.48 2x7mA1 LYS 34 HB2 0.05 0.02 0.14 -0.04 1.87 2.04 2x7mA1 LYS 34 HB3 0.03 -0.00 0.03 -0.04 1.79 1.81 2x7mA1 LYS 34 HG2 -0.20 0.03 -0.11 -0.04 1.46 1.15 2x7mA1 LYS 34 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.40 2x7mA1 LYS 34 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 2x7mA1 LYS 34 HD3 -0.13 0.07 -0.11 -0.04 1.68 1.47 2x7mA1 LYS 34 HE2 -0.96 0.06 -0.21 -0.04 2.99 1.85 2x7mA1 LYS 34 HE3 -0.15 -0.03 -0.07 -0.04 2.99 2.70 2x7mA1 VAL 35 H 0.02 0.16 0.11 -0.55 8.24 7.98 2x7mA1 VAL 35 HA 0.06 0.34 0.87 -0.75 4.13 4.65 2x7mA1 VAL 35 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 2x7mA1 VAL 35 HG13 0.05 -0.04 -0.27 -0.04 0.97 0.67 2x7mA1 VAL 35 HG23 0.09 0.01 -0.12 -0.04 0.95 0.88 2x7mA1 LYS 36 H 0.01 0.55 0.41 -0.55 8.42 8.83 2x7mA1 LYS 36 HA 0.04 0.09 0.80 -0.75 4.32 4.49 2x7mA1 LYS 36 HB2 0.07 0.03 0.08 -0.04 1.87 2.02 2x7mA1 LYS 36 HB3 0.09 0.01 0.01 -0.04 1.79 1.86 2x7mA1 LYS 36 HG2 0.17 0.04 -0.44 -0.04 1.46 1.18 2x7mA1 LYS 36 HG3 0.25 -0.02 -0.07 -0.04 1.46 1.58 2x7mA1 LYS 36 HD2 0.08 -0.05 0.05 -0.04 1.69 1.72 2x7mA1 LYS 36 HD3 0.06 0.13 0.22 -0.04 1.68 2.06 2x7mA1 LYS 36 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.95 2x7mA1 LYS 36 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 2x7mA1 LYS 37 H 0.00 0.15 0.16 -0.55 8.42 8.18 2x7mA1 LYS 37 HA -0.05 0.34 1.02 -0.75 4.32 4.88 2x7mA1 LYS 37 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.93 2x7mA1 LYS 37 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2x7mA1 LYS 37 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.42 2x7mA1 LYS 37 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 2x7mA1 LYS 37 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2x7mA1 LYS 37 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2x7mA1 LYS 37 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2x7mA1 LYS 37 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2x7mA1 LYS 38 H -0.09 0.71 0.46 -0.55 8.42 8.94 2x7mA1 LYS 38 HA -0.05 0.12 0.74 -0.75 4.32 4.38 2x7mA1 LYS 38 HB2 -0.14 -0.02 -0.13 -0.04 1.87 1.53 2x7mA1 LYS 38 HB3 -0.09 0.10 0.08 -0.04 1.79 1.83 2x7mA1 LYS 38 HG2 -0.10 -0.04 -0.46 -0.04 1.46 0.83 2x7mA1 LYS 38 HG3 -0.07 0.07 -0.11 -0.04 1.46 1.31 2x7mA1 LYS 38 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2x7mA1 LYS 38 HD3 -0.02 0.04 0.19 -0.04 1.68 1.85 2x7mA1 LYS 38 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 2x7mA1 LYS 38 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.87 2x7mA1 ARG 39 H -0.07 0.19 0.19 -0.55 8.46 8.21 2x7mA1 ARG 39 HA -0.14 0.29 0.95 -0.75 4.34 4.69 2x7mA1 ARG 39 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.83 2x7mA1 ARG 39 HB3 -0.07 0.06 0.03 -0.04 1.80 1.78 2x7mA1 ARG 39 HG2 -0.05 0.05 0.01 -0.04 1.67 1.64 2x7mA1 ARG 39 HG3 -0.04 -0.05 -0.13 -0.04 1.67 1.41 2x7mA1 ARG 39 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2x7mA1 ARG 39 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 2x7mA1 ALA 40 H -0.28 0.59 0.19 -0.55 8.40 8.35 2x7mA1 ALA 40 HA -0.14 0.12 0.44 -0.75 4.34 4.01 2x7mA1 ALA 40 HB3 -0.63 0.02 -0.14 -0.04 1.41 0.62 2x7mA1 LYS 41 H 0.00 0.17 0.08 -0.55 8.42 8.12 2x7mA1 LYS 41 HA 0.06 0.12 0.81 -0.75 4.32 4.55 2x7mA1 LYS 41 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 2x7mA1 LYS 41 HB3 0.06 -0.00 0.08 -0.04 1.79 1.88 2x7mA1 LYS 41 HG2 0.06 0.27 -0.16 -0.04 1.46 1.59 2x7mA1 LYS 41 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 2x7mA1 LYS 41 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2x7mA1 LYS 41 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2x7mA1 LYS 41 HE2 0.05 -0.03 0.03 -0.04 2.99 3.01 2x7mA1 LYS 41 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 2x7mA1 LEU 42 H 0.08 0.16 0.19 -0.55 8.37 8.25 2x7mA1 LEU 42 HA -0.10 0.11 0.52 -0.75 4.35 4.13 2x7mA1 LEU 42 HB2 -0.10 -0.04 0.08 -0.04 1.64 1.55 2x7mA1 LEU 42 HB3 -0.61 0.01 -0.13 -0.04 1.64 0.87 2x7mA1 LEU 42 HG -0.01 0.20 0.09 -0.04 1.64 1.87 2x7mA1 LEU 42 HD13 -0.22 -0.04 -0.02 -0.04 0.93 0.62 2x7mA1 LEU 42 HD23 -0.87 -0.02 -0.06 -0.04 0.89 -0.09 2x7mA1 PRO 43 HA 0.09 0.13 0.57 -0.51 4.44 4.72 2x7mA1 PRO 43 HB2 -0.32 -0.11 0.04 -0.04 2.28 1.86 2x7mA1 PRO 43 HB3 0.10 0.15 0.06 -0.04 2.02 2.28 2x7mA1 PRO 43 HG2 -0.09 -0.08 0.02 -0.04 2.03 1.84 2x7mA1 PRO 43 HG3 -0.05 0.15 -0.30 -0.04 2.03 1.79 2x7mA1 PRO 43 HD2 -0.35 0.02 0.09 -0.04 3.68 3.41 2x7mA1 PRO 43 HD3 -0.03 0.29 0.15 -0.04 3.65 4.02 2x7mA1 GLU 44 H 0.11 0.28 0.17 -0.55 8.60 8.61 2x7mA1 GLU 44 HA 0.21 0.07 0.19 -0.75 4.29 4.00 2x7mA1 GLU 44 HB2 0.10 0.00 0.11 -0.04 2.09 2.26 2x7mA1 GLU 44 HB3 0.08 0.03 0.02 -0.04 1.99 2.09 2x7mA1 GLU 44 HG2 0.08 0.12 0.03 -0.04 2.34 2.52 2x7mA1 GLU 44 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2x7mA1 HIS 45 H 0.14 0.07 -0.28 -0.55 8.41 7.80 2x7mA1 HIS 45 HA 0.07 0.11 0.38 -0.75 4.63 4.43 2x7mA1 HIS 45 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2x7mA1 HIS 45 HB3 0.05 -0.01 0.06 -0.04 3.20 3.26 2x7mA1 HIS 45 HD2 0.06 -0.03 -0.03 -0.04 6.97 6.92 2x7mA1 HIS 45 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.66 2x7mA1 ALA 46 H -0.39 0.38 -0.49 -0.55 8.40 7.36 2x7mA1 ALA 46 HA -0.06 0.12 0.54 -0.75 4.34 4.19 2x7mA1 ALA 46 HB3 -0.21 -0.00 0.10 -0.04 1.41 1.27 2x7mA1 TYR 47 H 0.05 0.45 -0.43 -0.55 8.29 7.81 2x7mA1 TYR 47 HA -0.57 0.10 0.63 -0.75 4.56 3.96 2x7mA1 TYR 47 HB2 -0.57 -0.07 -0.03 -0.04 3.06 2.35 2x7mA1 TYR 47 HB3 -0.19 0.11 0.09 -0.04 2.98 2.95 2x7mA1 TYR 47 HD2 -0.91 -0.03 -0.28 -0.04 7.15 5.89 2x7mA1 TYR 47 HE2 -0.14 0.02 -0.24 -0.04 6.85 6.44 2x7mA1 SER 48 H -0.45 0.81 0.33 -0.55 8.46 8.61 2x7mA1 SER 48 HA -0.22 0.14 0.84 -0.75 4.49 4.50 2x7mA1 SER 48 HB2 -0.09 0.08 0.06 -0.04 3.95 3.96 2x7mA1 SER 48 HB3 -0.33 0.09 0.20 -0.04 3.93 3.85 2x7mA1 LYS 49 H -0.23 0.24 0.12 -0.55 8.42 8.00 2x7mA1 LYS 49 HA -0.40 0.11 0.33 -0.75 4.32 3.61 2x7mA1 LYS 49 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 2x7mA1 LYS 49 HB3 -0.02 0.04 0.01 -0.04 1.79 1.79 2x7mA1 LYS 49 HG2 0.16 0.01 -0.02 -0.04 1.46 1.57 2x7mA1 LYS 49 HG3 -0.00 0.08 0.02 -0.04 1.46 1.51 2x7mA1 LYS 49 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2x7mA1 LYS 49 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 2x7mA1 LYS 49 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 2x7mA1 LYS 49 HE3 0.05 0.06 0.02 -0.04 2.99 3.08 2x7mA1 VAL 50 H -0.16 0.04 -0.07 -0.55 8.24 7.50 2x7mA1 VAL 50 HA -0.09 0.13 0.43 -0.75 4.13 3.84 2x7mA1 VAL 50 HB -0.13 -0.06 0.07 -0.04 2.12 1.96 2x7mA1 VAL 50 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2x7mA1 VAL 50 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.88 2x7mA1 ARG 51 H -0.27 -0.04 -0.31 -0.55 8.46 7.29 2x7mA1 ARG 51 HA -0.18 0.11 0.31 -0.75 4.34 3.83 2x7mA1 ARG 51 HB2 -0.41 -0.06 0.03 -0.04 1.90 1.42 2x7mA1 ARG 51 HB3 -0.35 0.07 -0.07 -0.04 1.80 1.40 2x7mA1 ARG 51 HG2 -0.28 0.06 -0.04 -0.04 1.67 1.37 2x7mA1 ARG 51 HG3 -0.30 -0.10 -0.03 -0.04 1.67 1.19 2x7mA1 ARG 51 HD2 -1.01 -0.05 -0.07 -0.04 3.22 2.04 2x7mA1 ARG 51 HD3 -1.12 0.07 -0.09 -0.04 3.22 2.04 2x7mA1 GLY 52 H -0.37 0.32 -0.33 -0.55 8.43 7.50 2x7mA1 GLY 52 HA2 -0.03 0.05 0.51 -0.51 4.01 4.02 2x7mA1 GLY 52 HA3 -0.16 -0.01 0.28 -0.51 4.01 3.61 2x7mA1 GLN 53 H -0.42 0.21 -0.02 -0.55 8.47 7.69 2x7mA1 GLN 53 HA 0.13 0.26 0.76 -0.75 4.36 4.76 2x7mA1 GLN 53 HB2 -0.21 -0.12 -0.25 -0.04 2.15 1.52 2x7mA1 GLN 53 HB3 0.21 -0.03 -0.36 -0.04 2.02 1.80 2x7mA1 GLN 53 HG2 0.04 -0.05 -0.28 -0.04 2.40 2.06 2x7mA1 GLN 53 HG3 -0.10 0.21 -0.66 -0.04 2.39 1.80 2x7mA1 GLN 53 HE21 0.11 0.53 0.26 -0.04 6.97 7.83 2x7mA1 GLN 53 HE22 0.08 -0.14 -0.06 -0.04 7.69 7.52 2x7mA1 TYR 54 H 0.37 0.64 0.28 -0.55 8.29 9.04 2x7mA1 TYR 54 HA 0.14 0.33 0.90 -0.75 4.56 5.17 2x7mA1 TYR 54 HB2 -0.00 -0.01 -0.07 -0.04 3.06 2.94 2x7mA1 TYR 54 HB3 -0.05 0.04 -0.17 -0.04 2.98 2.76 2x7mA1 TYR 54 HD2 0.05 0.09 -0.20 -0.04 7.15 7.04 2x7mA1 TYR 54 HE2 -0.03 -0.01 -0.29 -0.04 6.85 6.48 2x7mA1 LEU 55 H 0.04 0.55 0.23 -0.55 8.37 8.64 2x7mA1 LEU 55 HA -0.56 0.19 0.65 -0.75 4.35 3.88 2x7mA1 LEU 55 HB2 -0.10 0.02 0.23 -0.04 1.64 1.75 2x7mA1 LEU 55 HB3 -0.19 -0.13 0.06 -0.04 1.64 1.34 2x7mA1 LEU 55 HG -0.38 0.07 -0.01 -0.04 1.64 1.27 2x7mA1 LEU 55 HD13 -0.05 0.01 0.01 -0.04 0.93 0.87 2x7mA1 LEU 55 HD23 -0.73 0.02 -0.09 -0.04 0.89 0.04 2x7mA1 ALA 56 H -0.15 0.82 0.38 -0.55 8.40 8.90 2x7mA1 ALA 56 HA -0.06 0.04 0.25 -0.75 4.34 3.82 2x7mA1 ALA 56 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 2x7mA1 ARG 57 H -0.09 0.15 -0.18 -0.55 8.46 7.78 2x7mA1 ARG 57 HA -0.02 0.10 0.27 -0.75 4.34 3.93 2x7mA1 ARG 57 HB2 -0.05 0.07 0.05 -0.04 1.90 1.94 2x7mA1 ARG 57 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.70 2x7mA1 ARG 57 HG2 -0.02 0.03 -0.08 -0.04 1.67 1.55 2x7mA1 ARG 57 HG3 -0.00 -0.03 -0.36 -0.04 1.67 1.24 2x7mA1 ARG 57 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 2x7mA1 ARG 57 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2x7mA1 ALA 58 H -0.05 0.22 -0.37 -0.55 8.40 7.65 2x7mA1 ALA 58 HA 0.06 0.06 0.46 -0.75 4.34 4.16 2x7mA1 ALA 58 HB3 -0.04 0.04 0.07 -0.04 1.41 1.45 2x7mA1 LEU 59 H -0.09 0.34 -0.24 -0.55 8.37 7.83 2x7mA1 LEU 59 HA -0.11 0.05 0.56 -0.75 4.35 4.11 2x7mA1 LEU 59 HB2 -0.20 0.14 0.07 -0.04 1.64 1.61 2x7mA1 LEU 59 HB3 -0.35 -0.01 -0.10 -0.04 1.64 1.13 2x7mA1 LEU 59 HG -1.12 0.01 -0.03 -0.04 1.64 0.46 2x7mA1 LEU 59 HD13 -0.29 -0.02 -0.16 -0.04 0.93 0.41 2x7mA1 LEU 59 HD23 -0.85 -0.01 -0.15 -0.04 0.89 -0.16 2x7mA1 LEU 60 H -0.00 0.44 -0.19 -0.55 8.37 8.07 2x7mA1 LEU 60 HA 0.07 0.04 0.36 -0.75 4.35 4.06 2x7mA1 LEU 60 HB2 0.01 0.15 0.07 -0.04 1.64 1.83 2x7mA1 LEU 60 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.51 2x7mA1 LEU 60 HG 0.00 0.10 -0.18 -0.04 1.64 1.52 2x7mA1 LEU 60 HD13 0.00 -0.03 -0.35 -0.04 0.93 0.51 2x7mA1 LEU 60 HD23 0.04 0.04 -0.35 -0.04 0.89 0.58 2x7mA1 ASP 61 H 0.04 0.50 -0.20 -0.55 8.40 8.19 2x7mA1 ASP 61 HA 0.04 0.04 0.46 -0.75 4.63 4.42 2x7mA1 ASP 61 HB2 0.08 0.09 0.18 -0.04 2.71 3.02 2x7mA1 ASP 61 HB3 0.06 -0.02 0.02 -0.04 2.70 2.71 2x7mA1 THR 62 H 0.10 0.48 -0.21 -0.55 8.28 8.10 2x7mA1 THR 62 HA 0.10 0.00 0.38 -0.75 4.39 4.12 2x7mA1 THR 62 HB 0.30 0.08 0.17 -0.04 4.32 4.82 2x7mA1 THR 62 HG23 0.20 0.03 -0.11 -0.04 1.22 1.31 2x7mA1 LEU 63 H 0.16 0.60 -0.17 -0.55 8.37 8.41 2x7mA1 LEU 63 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2x7mA1 LEU 63 HB2 0.08 0.08 0.11 -0.04 1.64 1.87 2x7mA1 LEU 63 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 2x7mA1 LEU 63 HG 0.33 0.16 -0.03 -0.04 1.64 2.06 2x7mA1 LEU 63 HD13 0.15 -0.05 -0.08 -0.04 0.93 0.91 2x7mA1 LEU 63 HD23 -0.10 -0.03 -0.17 -0.04 0.89 0.56 2x7mA1 ARG 64 H 0.06 0.50 -0.28 -0.55 8.46 8.19 2x7mA1 ARG 64 HA 0.03 0.00 0.35 -0.75 4.34 3.98 2x7mA1 ARG 64 HB2 0.03 -0.00 0.13 -0.04 1.90 2.01 2x7mA1 ARG 64 HB3 0.04 0.13 0.14 -0.04 1.80 2.07 2x7mA1 ARG 64 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 2x7mA1 ARG 64 HG3 0.02 -0.03 0.09 -0.04 1.67 1.70 2x7mA1 ARG 64 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 2x7mA1 ARG 64 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 2x7mA1 GLY 65 H 0.05 0.33 -0.54 -0.55 8.43 7.73 2x7mA1 GLY 65 HA2 0.04 -0.08 0.29 -0.51 4.01 3.75 2x7mA1 GLY 65 HA3 0.03 0.03 0.41 -0.51 4.01 3.98 2x7mA1 MET 66 H 0.03 0.46 -0.53 -0.55 8.47 7.88 2x7mA1 MET 66 HA 0.02 -0.07 0.59 -0.75 4.52 4.31 2x7mA1 MET 66 HB2 0.02 0.21 0.12 -0.04 2.15 2.46 2x7mA1 MET 66 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2x7mA1 MET 66 HG2 -0.02 -0.10 -0.01 -0.04 2.63 2.46 2x7mA1 MET 66 HG3 -0.00 0.21 0.04 -0.04 2.56 2.77 2x7mA1 MET 66 HE3 -0.08 -0.00 -0.06 -0.04 2.10 1.91 2x7mA1 LYS 67 H 0.03 0.01 0.19 -0.55 8.42 8.09 2x7mA1 LYS 67 HA 0.04 0.10 0.52 -0.75 4.32 4.22 2x7mA1 LYS 67 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 2x7mA1 LYS 67 HB3 0.02 -0.06 0.08 -0.04 1.79 1.80 2x7mA1 LYS 67 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 2x7mA1 LYS 67 HG3 0.02 0.03 0.12 -0.04 1.46 1.59 2x7mA1 LYS 67 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2x7mA1 LYS 67 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2x7mA1 LYS 67 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2x7mA1 LYS 67 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 2x7mA1 GLY 68 H 0.01 0.05 0.08 -0.55 8.43 8.02 2x7mA1 GLY 68 HA2 0.11 0.22 0.72 -0.51 4.01 4.55 2x7mA1 GLY 68 HA3 -0.08 -0.08 0.31 -0.51 4.01 3.66 2x7mA1 GLU 69 H -0.36 0.13 0.07 -0.55 8.60 7.90 2x7mA1 GLU 69 HA -0.09 0.23 0.94 -0.75 4.29 4.61 2x7mA1 GLU 69 HB2 -0.09 0.06 0.04 -0.04 2.09 2.06 2x7mA1 GLU 69 HB3 -0.09 -0.04 0.05 -0.04 1.99 1.87 2x7mA1 GLU 69 HG2 -0.19 -0.07 0.15 -0.04 2.34 2.18 2x7mA1 GLU 69 HG3 -0.18 0.03 0.14 -0.04 2.34 2.28 2x7mA1 TYR 70 H 0.05 0.38 0.05 -0.55 8.29 8.22 2x7mA1 TYR 70 HA 0.03 0.10 0.81 -0.75 4.56 4.75 2x7mA1 TYR 70 HB2 0.01 0.02 -0.21 -0.04 3.06 2.85 2x7mA1 TYR 70 HB3 0.03 0.17 -0.11 -0.04 2.98 3.03 2x7mA1 TYR 70 HD2 0.02 0.07 -0.36 -0.04 7.15 6.83 2x7mA1 TYR 70 HE2 0.01 0.06 -0.10 -0.04 6.85 6.77 2x7mA1 ASP 71 H 0.16 0.37 0.34 -0.55 8.40 8.71 2x7mA1 ASP 71 HA 0.06 0.08 0.70 -0.75 4.63 4.71 2x7mA1 ASP 71 HB2 0.12 0.02 0.16 -0.04 2.71 2.97 2x7mA1 ASP 71 HB3 0.09 0.06 0.08 -0.04 2.70 2.88 2x7mA1 ARG 72 H 0.13 0.40 0.23 -0.55 8.46 8.67 2x7mA1 ARG 72 HA 0.01 0.39 0.86 -0.75 4.34 4.85 2x7mA1 ARG 72 HB2 0.11 -0.13 0.01 -0.04 1.90 1.84 2x7mA1 ARG 72 HB3 0.05 -0.01 -0.04 -0.04 1.80 1.76 2x7mA1 ARG 72 HG2 -0.01 -0.09 -0.45 -0.04 1.67 1.08 2x7mA1 ARG 72 HG3 -0.01 -0.05 -0.12 -0.04 1.67 1.46 2x7mA1 ARG 72 HD2 -0.14 -0.07 0.01 -0.04 3.22 2.98 2x7mA1 ARG 72 HD3 -0.12 0.24 0.33 -0.04 3.22 3.63 2x7mA1 VAL 73 H 0.02 0.82 0.33 -0.55 8.24 8.86 2x7mA1 VAL 73 HA -0.08 0.13 1.03 -0.75 4.13 4.46 2x7mA1 VAL 73 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 2x7mA1 VAL 73 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2x7mA1 VAL 73 HG23 0.01 0.03 -0.22 -0.04 0.95 0.74 2x7mA1 LEU 74 H -0.04 0.87 0.37 -0.55 8.37 9.02 2x7mA1 LEU 74 HA 0.01 0.25 1.08 -0.75 4.35 4.94 2x7mA1 LEU 74 HB2 -0.05 -0.04 0.10 -0.04 1.64 1.62 2x7mA1 LEU 74 HB3 -0.08 -0.00 -0.09 -0.04 1.64 1.42 2x7mA1 LEU 74 HG 0.05 0.05 -0.28 -0.04 1.64 1.42 2x7mA1 LEU 74 HD13 0.12 0.00 -0.16 -0.04 0.93 0.85 2x7mA1 LEU 74 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 2x7mA1 GLY 75 H 0.06 0.76 0.53 -0.55 8.43 9.23 2x7mA1 GLY 75 HA2 0.27 -0.02 0.38 -0.51 4.01 4.13 2x7mA1 GLY 75 HA3 -0.00 0.16 0.85 -0.51 4.01 4.51 2x7mA1 LEU 76 H 0.09 0.87 0.53 -0.55 8.37 9.30 2x7mA1 LEU 76 HA 0.06 0.42 0.96 -0.75 4.35 5.03 2x7mA1 LEU 76 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 2x7mA1 LEU 76 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 2x7mA1 LEU 76 HG -0.06 0.08 -0.31 -0.04 1.64 1.31 2x7mA1 LEU 76 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2x7mA1 LEU 76 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.82 2x7mA1 THR 77 H 0.07 0.61 0.47 -0.55 8.28 8.89 2x7mA1 THR 77 HA 0.10 0.01 0.75 -0.75 4.39 4.50 2x7mA1 THR 77 HB 0.00 0.10 -0.11 -0.04 4.32 4.26 2x7mA1 THR 77 HG23 -0.05 0.09 -0.10 -0.04 1.22 1.12 2x7mA1 SER 78 H 0.05 0.12 0.08 -0.55 8.46 8.16 2x7mA1 SER 78 HA 0.06 0.08 0.87 -0.75 4.49 4.74 2x7mA1 SER 78 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 2x7mA1 SER 78 HB3 0.05 0.00 -0.23 -0.04 3.93 3.71 2x7mA1 GLU 79 H 0.02 -0.05 -0.08 -0.55 8.60 7.95 2x7mA1 GLU 79 HA 0.11 0.17 0.69 -0.75 4.29 4.51 2x7mA1 GLU 79 HB2 -0.04 -0.05 -0.00 -0.04 2.09 1.96 2x7mA1 GLU 79 HB3 0.34 0.13 0.01 -0.04 1.99 2.43 2x7mA1 GLU 79 HG2 0.02 -0.18 -0.04 -0.04 2.34 2.09 2x7mA1 GLU 79 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.28 2x7mA1 ASP 80 H 0.14 0.23 0.21 -0.55 8.40 8.43 2x7mA1 ASP 80 HA 0.09 0.00 0.58 -0.75 4.63 4.54 2x7mA1 ASP 80 HB2 0.05 0.01 0.16 -0.04 2.71 2.88 2x7mA1 ASP 80 HB3 0.08 0.16 0.17 -0.04 2.70 3.07 2x7mA1 LEU 81 H 0.14 0.23 0.26 -0.55 8.37 8.46 2x7mA1 LEU 81 HA 0.21 0.27 0.95 -0.75 4.35 5.03 2x7mA1 LEU 81 HB2 0.12 0.15 0.01 -0.04 1.64 1.88 2x7mA1 LEU 81 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 2x7mA1 LEU 81 HG 0.07 0.07 -0.22 -0.04 1.64 1.52 2x7mA1 LEU 81 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.61 2x7mA1 LEU 81 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.59 2x7mA1 TYR 82 H 0.19 0.58 0.31 -0.55 8.29 8.81 2x7mA1 TYR 82 HA 0.03 0.00 0.40 -0.75 4.56 4.24 2x7mA1 TYR 82 HB2 -0.00 0.22 -0.03 -0.04 3.06 3.21 2x7mA1 TYR 82 HB3 0.03 0.12 -0.22 -0.04 2.98 2.87 2x7mA1 TYR 82 HD2 -0.01 0.12 -0.34 -0.04 7.15 6.88 2x7mA1 TYR 82 HE2 -0.06 0.02 -0.25 -0.04 6.85 6.52 2x7mA1 ALA 83 H 0.08 0.37 0.07 -0.55 8.40 8.37 2x7mA1 ALA 83 HA -0.29 0.05 0.65 -0.75 4.34 4.00 2x7mA1 ALA 83 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.33 2x7mA1 PRO 84 HA 0.08 0.02 0.36 -0.51 4.44 4.39 2x7mA1 PRO 84 HB2 -0.01 0.07 0.11 -0.04 2.28 2.41 2x7mA1 PRO 84 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2x7mA1 PRO 84 HG2 -0.05 0.08 0.09 -0.04 2.03 2.11 2x7mA1 PRO 84 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 2x7mA1 PRO 84 HD2 -0.08 0.16 0.18 -0.04 3.68 3.90 2x7mA1 PRO 84 HD3 -0.18 0.04 0.21 -0.04 3.65 3.67 2x7mA1 GLY 85 H 0.09 0.14 0.22 -0.55 8.43 8.33 2x7mA1 GLY 85 HA2 0.01 0.14 0.59 -0.51 4.01 4.25 2x7mA1 GLY 85 HA3 0.02 -0.02 0.32 -0.51 4.01 3.83 2x7mA1 LEU 86 H 0.08 0.59 -0.07 -0.55 8.37 8.42 2x7mA1 LEU 86 HA -0.03 0.16 0.89 -0.75 4.35 4.62 2x7mA1 LEU 86 HB2 0.00 -0.16 -0.02 -0.04 1.64 1.42 2x7mA1 LEU 86 HB3 -0.11 0.07 0.09 -0.04 1.64 1.65 2x7mA1 LEU 86 HG -0.01 0.03 -0.39 -0.04 1.64 1.23 2x7mA1 LEU 86 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2x7mA1 LEU 86 HD23 -0.02 0.06 0.03 -0.04 0.89 0.92 2x7mA1 ASN 87 H -0.08 0.16 0.16 -0.55 8.53 8.23 2x7mA1 ASN 87 HA 0.00 0.05 0.44 -0.75 4.76 4.50 2x7mA1 ASN 87 HB2 0.00 -0.01 0.15 -0.04 2.88 2.98 2x7mA1 ASN 87 HB3 0.02 0.01 0.14 -0.04 2.79 2.91 2x7mA1 ASN 87 HD21 0.29 -0.00 -0.03 -0.04 7.03 7.25 2x7mA1 ASN 87 HD22 0.10 -0.00 -0.02 -0.04 7.74 7.78 2x7mA1 PHE 88 H -0.30 0.24 0.04 -0.55 8.34 7.77 2x7mA1 PHE 88 HA 0.05 0.19 0.59 -0.75 4.62 4.70 2x7mA1 PHE 88 HB2 -0.06 0.08 0.17 -0.04 3.15 3.30 2x7mA1 PHE 88 HB3 -0.06 0.08 -0.19 -0.04 3.06 2.85 2x7mA1 PHE 88 HD2 -0.24 -0.00 -0.37 -0.04 7.28 6.63 2x7mA1 PHE 88 HE2 -1.09 -0.03 -0.13 -0.04 7.38 6.10 2x7mA1 PHE 88 HZ -0.32 0.07 -0.18 -0.04 7.32 6.85 2x7mA1 VAL 89 H 0.21 0.66 0.17 -0.55 8.24 8.73 2x7mA1 VAL 89 HA -0.23 0.16 0.61 -0.75 4.13 3.92 2x7mA1 VAL 89 HB 0.07 0.16 0.15 -0.04 2.12 2.46 2x7mA1 VAL 89 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 2x7mA1 VAL 89 HG23 0.07 -0.04 -0.39 -0.04 0.95 0.56 2x7mA1 PHE 90 H 0.03 0.25 0.15 -0.55 8.34 8.21 2x7mA1 PHE 90 HA 0.16 0.07 0.73 -0.75 4.62 4.83 2x7mA1 PHE 90 HB2 0.08 0.07 0.08 -0.04 3.15 3.33 2x7mA1 PHE 90 HB3 0.06 0.03 0.09 -0.04 3.06 3.20 2x7mA1 PHE 90 HD2 0.04 0.06 -0.02 -0.04 7.28 7.32 2x7mA1 PHE 90 HE2 -0.02 -0.04 -0.34 -0.04 7.38 6.94 2x7mA1 PHE 90 HZ 0.12 -0.21 -0.46 -0.04 7.32 6.72 2x7mA1 GLY 91 H 0.20 0.21 0.02 -0.55 8.43 8.31 2x7mA1 GLY 91 HA2 0.17 0.16 0.48 -0.51 4.01 4.31 2x7mA1 GLY 91 HA3 0.12 -0.01 0.36 -0.51 4.01 3.98 2x7mA1 GLN 92 H 0.10 0.63 0.39 -0.55 8.47 9.04 2x7mA1 GLN 92 HA 0.10 0.14 0.52 -0.75 4.36 4.37 2x7mA1 GLN 92 HB2 0.03 -0.00 -0.28 -0.04 2.15 1.85 2x7mA1 GLN 92 HB3 0.02 -0.07 -0.19 -0.04 2.02 1.75 2x7mA1 GLN 92 HG2 -0.01 0.11 -0.11 -0.04 2.40 2.35 2x7mA1 GLN 92 HG3 -0.01 0.07 0.11 -0.04 2.39 2.52 2x7mA1 GLN 92 HE21 -0.05 -0.07 -0.01 -0.04 6.97 6.80 2x7mA1 GLN 92 HE22 -0.04 0.13 -0.05 -0.04 7.69 7.69 2x7mA1 ALA 93 H 0.01 0.30 0.16 -0.55 8.40 8.33 2x7mA1 ALA 93 HA 0.05 0.14 0.98 -0.75 4.34 4.75 2x7mA1 ALA 93 HB3 0.11 0.03 -0.07 -0.04 1.41 1.44 2x7mA1 ARG 94 H 0.01 0.61 0.22 -0.55 8.46 8.74 2x7mA1 ARG 94 HA -0.03 -0.00 0.61 -0.75 4.34 4.16 2x7mA1 ARG 94 HB2 -0.03 -0.06 -0.09 -0.04 1.90 1.69 2x7mA1 ARG 94 HB3 -0.02 0.16 -0.03 -0.04 1.80 1.87 2x7mA1 ARG 94 HG2 0.00 0.17 0.15 -0.04 1.67 1.95 2x7mA1 ARG 94 HG3 -0.01 -0.26 0.16 -0.04 1.67 1.52 2x7mA1 ARG 94 HD2 -0.01 0.07 0.05 -0.04 3.22 3.28 2x7mA1 ARG 94 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2x7mA1 CYS 95 H -0.05 0.12 -0.02 -0.55 8.50 8.00 2x7mA1 CYS 95 HA -0.01 0.40 0.82 -0.75 4.58 5.04 2x7mA1 CYS 95 HB2 -0.14 -0.04 -0.22 -0.04 2.97 2.52 2x7mA1 CYS 95 HB3 -0.11 -0.10 0.14 -0.04 2.97 2.85 2x7mA1 PRO 96 HA -0.03 0.29 0.36 -0.51 4.44 4.56 2x7mA1 PRO 96 HB2 -0.04 0.14 0.05 -0.04 2.28 2.38 2x7mA1 PRO 96 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 2x7mA1 PRO 96 HG2 -0.02 -0.03 -0.08 -0.04 2.03 1.86 2x7mA1 PRO 96 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 2x7mA1 PRO 96 HD2 -0.02 0.01 0.34 -0.04 3.68 3.97 2x7mA1 PRO 96 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 2x7mA1 GLY 97 H -0.10 0.76 0.34 -0.55 8.43 8.88 2x7mA1 GLY 97 HA2 -0.04 -0.10 0.43 -0.51 4.01 3.80 2x7mA1 GLY 97 HA3 -0.04 0.04 0.37 -0.51 4.01 3.86 2x7mA1 ARG 98 H -0.02 0.02 0.25 -0.55 8.46 8.16 2x7mA1 ARG 98 HA -0.06 0.35 0.57 -0.75 4.34 4.45 2x7mA1 ARG 98 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 2x7mA1 ARG 98 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 2x7mA1 ARG 98 HG2 0.03 -0.12 -0.19 -0.04 1.67 1.35 2x7mA1 ARG 98 HG3 0.03 0.20 -0.15 -0.04 1.67 1.71 2x7mA1 ARG 98 HD2 0.03 0.01 0.03 -0.04 3.22 3.24 2x7mA1 ARG 98 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 2x7mA1 GLU 99 H -0.01 -0.04 0.15 -0.55 8.60 8.16 2x7mA1 GLU 99 HA 0.02 0.45 0.95 -0.75 4.29 4.95 2x7mA1 GLU 99 HB2 0.02 -0.12 0.09 -0.04 2.09 2.04 2x7mA1 GLU 99 HB3 0.04 0.00 0.05 -0.04 1.99 2.04 2x7mA1 GLU 99 HG2 0.04 0.02 -0.15 -0.04 2.34 2.22 2x7mA1 GLU 99 HG3 0.03 0.10 -0.22 -0.04 2.34 2.21 2x7mA1 ALA 100 H 0.03 0.69 0.56 -0.55 8.40 9.14 2x7mA1 ALA 100 HA 0.05 0.14 0.84 -0.75 4.34 4.62 2x7mA1 ALA 100 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 2x7mA1 VAL 101 H 0.07 0.69 0.42 -0.55 8.24 8.88 2x7mA1 VAL 101 HA 0.07 0.20 0.94 -0.75 4.13 4.58 2x7mA1 VAL 101 HB 0.09 0.04 -0.26 -0.04 2.12 1.94 2x7mA1 VAL 101 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 2x7mA1 VAL 101 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 2x7mA1 VAL 102 H 0.05 0.73 0.33 -0.55 8.24 8.80 2x7mA1 VAL 102 HA 0.10 0.23 1.04 -0.75 4.13 4.74 2x7mA1 VAL 102 HB -0.02 0.00 0.10 -0.04 2.12 2.16 2x7mA1 VAL 102 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2x7mA1 VAL 102 HG23 0.03 -0.02 -0.35 -0.04 0.95 0.57 2x7mA1 SER 103 H 0.13 0.89 0.35 -0.55 8.46 9.29 2x7mA1 SER 103 HA 0.07 0.16 1.13 -0.75 4.49 5.09 2x7mA1 SER 103 HB2 0.08 0.03 0.03 -0.04 3.95 4.05 2x7mA1 SER 103 HB3 0.14 0.05 0.19 -0.04 3.93 4.28 2x7mA1 VAL 104 H 0.08 0.69 0.36 -0.55 8.24 8.82 2x7mA1 VAL 104 HA 0.08 0.17 0.72 -0.75 4.13 4.34 2x7mA1 VAL 104 HB 0.30 -0.01 0.10 -0.04 2.12 2.47 2x7mA1 VAL 104 HG13 0.05 0.02 -0.06 -0.04 0.97 0.94 2x7mA1 VAL 104 HG23 0.13 0.04 -0.03 -0.04 0.95 1.04 2x7mA1 ALA 105 H 0.09 0.15 -0.33 -0.55 8.40 7.77 2x7mA1 ALA 105 HA 0.05 0.10 0.22 -0.75 4.34 3.95 2x7mA1 ALA 105 HB3 0.04 0.03 -0.18 -0.04 1.41 1.27 2x7mA1 ARG 106 H 0.10 0.12 -0.31 -0.55 8.46 7.82 2x7mA1 ARG 106 HA -0.02 0.20 0.71 -0.75 4.34 4.48 2x7mA1 ARG 106 HB2 0.15 0.02 -0.04 -0.04 1.90 1.99 2x7mA1 ARG 106 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.76 2x7mA1 ARG 106 HG2 -0.21 0.07 -0.08 -0.04 1.67 1.40 2x7mA1 ARG 106 HG3 -0.15 -0.09 -0.11 -0.04 1.67 1.28 2x7mA1 ARG 106 HD2 -1.29 -0.00 -0.11 -0.04 3.22 1.77 2x7mA1 ARG 106 HD3 -1.15 -0.01 -0.05 -0.04 3.22 1.97 2x7mA1 LEU 107 H 0.10 0.26 -0.41 -0.55 8.37 7.77 2x7mA1 LEU 107 HA -0.00 0.11 0.65 -0.75 4.35 4.36 2x7mA1 LEU 107 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 2x7mA1 LEU 107 HB3 -0.06 -0.02 0.04 -0.04 1.64 1.56 2x7mA1 LEU 107 HG 0.05 -0.06 -0.03 -0.04 1.64 1.56 2x7mA1 LEU 107 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.62 2x7mA1 LEU 107 HD23 -0.52 0.01 -0.15 -0.04 0.89 0.18 2x7mA1 LEU 108 H 0.09 0.21 -0.20 -0.55 8.37 7.93 2x7mA1 LEU 108 HA 0.02 -0.06 0.34 -0.75 4.35 3.90 2x7mA1 LEU 108 HB2 -0.01 0.03 0.03 -0.04 1.64 1.66 2x7mA1 LEU 108 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.44 2x7mA1 LEU 108 HG 0.05 0.20 0.07 -0.04 1.64 1.92 2x7mA1 LEU 108 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2x7mA1 LEU 108 HD23 -0.10 -0.03 0.02 -0.04 0.89 0.73 2x7mA1 ASP 109 H -0.07 0.23 0.21 -0.55 8.40 8.22 2x7mA1 ASP 109 HA -0.01 0.16 0.37 -0.75 4.63 4.39 2x7mA1 ASP 109 HB2 0.05 0.22 -0.11 -0.04 2.71 2.83 2x7mA1 ASP 109 HB3 0.06 -0.05 0.02 -0.04 2.70 2.70 2x7mA1 PRO 110 HA -0.05 0.09 0.47 -0.51 4.44 4.44 2x7mA1 PRO 110 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.23 2x7mA1 PRO 110 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2x7mA1 PRO 110 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2x7mA1 PRO 110 HG3 -0.03 0.06 0.05 -0.04 2.03 2.08 2x7mA1 PRO 110 HD2 -0.01 0.08 0.20 -0.04 3.68 3.92 2x7mA1 PRO 110 HD3 -0.02 0.19 0.10 -0.04 3.65 3.88 2x7mA1 ASP 111 H 0.00 0.10 -0.24 -0.55 8.40 7.72 2x7mA1 ASP 111 HA 0.01 0.19 0.61 -0.75 4.63 4.69 2x7mA1 ASP 111 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 2x7mA1 ASP 111 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 2x7mA1 PRO 112 HA 0.10 0.13 0.25 -0.51 4.44 4.41 2x7mA1 PRO 112 HB2 0.05 0.03 -0.04 -0.04 2.28 2.28 2x7mA1 PRO 112 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 2x7mA1 PRO 112 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 2x7mA1 PRO 112 HG3 0.01 0.10 0.14 -0.04 2.03 2.24 2x7mA1 PRO 112 HD2 0.01 0.01 0.25 -0.04 3.68 3.92 2x7mA1 PRO 112 HD3 0.00 0.46 0.44 -0.04 3.65 4.51 2x7mA1 GLU 113 H 0.03 0.15 -0.14 -0.55 8.60 8.10 2x7mA1 GLU 113 HA 0.02 0.10 0.43 -0.75 4.29 4.10 2x7mA1 GLU 113 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 2x7mA1 GLU 113 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 2x7mA1 GLU 113 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 2x7mA1 GLU 113 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 2x7mA1 LEU 114 H 0.03 0.06 -0.31 -0.55 8.37 7.60 2x7mA1 LEU 114 HA -0.01 0.12 0.42 -0.75 4.35 4.13 2x7mA1 LEU 114 HB2 0.01 -0.03 0.07 -0.04 1.64 1.64 2x7mA1 LEU 114 HB3 0.03 0.07 0.11 -0.04 1.64 1.81 2x7mA1 LEU 114 HG 0.01 0.08 -0.23 -0.04 1.64 1.46 2x7mA1 LEU 114 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2x7mA1 LEU 114 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2x7mA1 TYR 115 H 0.15 0.50 -0.14 -0.55 8.29 8.25 2x7mA1 TYR 115 HA -0.04 0.18 0.36 -0.75 4.56 4.31 2x7mA1 TYR 115 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 2x7mA1 TYR 115 HB3 -0.02 0.04 0.14 -0.04 2.98 3.10 2x7mA1 TYR 115 HD2 -0.02 0.11 -0.17 -0.04 7.15 7.03 2x7mA1 TYR 115 HE2 -0.01 0.04 -0.17 -0.04 6.85 6.67 2x7mA1 LEU 116 H 0.05 0.65 -0.12 -0.55 8.37 8.39 2x7mA1 LEU 116 HA -0.33 -0.02 0.31 -0.75 4.35 3.55 2x7mA1 LEU 116 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 2x7mA1 LEU 116 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.48 2x7mA1 LEU 116 HG 0.14 0.16 0.07 -0.04 1.64 1.96 2x7mA1 LEU 116 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.83 2x7mA1 LEU 116 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 2x7mA1 GLU 117 H -0.07 0.52 -0.27 -0.55 8.60 8.24 2x7mA1 GLU 117 HA -0.10 -0.01 0.37 -0.75 4.29 3.78 2x7mA1 GLU 117 HB2 -0.06 -0.04 0.11 -0.04 2.09 2.06 2x7mA1 GLU 117 HB3 -0.06 0.11 0.19 -0.04 1.99 2.19 2x7mA1 GLU 117 HG2 -0.09 0.05 -0.28 -0.04 2.34 1.99 2x7mA1 GLU 117 HG3 -0.09 -0.06 0.02 -0.04 2.34 2.17 2x7mA1 ARG 118 H -0.13 0.52 -0.24 -0.55 8.46 8.05 2x7mA1 ARG 118 HA -0.15 0.06 0.31 -0.75 4.34 3.80 2x7mA1 ARG 118 HB2 -0.15 0.18 0.19 -0.04 1.90 2.08 2x7mA1 ARG 118 HB3 -0.19 -0.11 -0.02 -0.04 1.80 1.44 2x7mA1 ARG 118 HG2 -0.13 -0.07 -0.03 -0.04 1.67 1.39 2x7mA1 ARG 118 HG3 -0.08 0.14 0.04 -0.04 1.67 1.73 2x7mA1 ARG 118 HD2 -0.00 0.05 -0.08 -0.04 3.22 3.15 2x7mA1 ARG 118 HD3 -0.07 -0.07 0.05 -0.04 3.22 3.08 2x7mA1 VAL 119 H -0.29 0.53 -0.12 -0.55 8.24 7.80 2x7mA1 VAL 119 HA -0.17 0.01 0.42 -0.75 4.13 3.63 2x7mA1 VAL 119 HB -0.31 0.05 0.09 -0.04 2.12 1.92 2x7mA1 VAL 119 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2x7mA1 VAL 119 HG23 -0.55 0.06 -0.02 -0.04 0.95 0.40 2x7mA1 VAL 120 H -0.13 0.71 -0.07 -0.55 8.24 8.20 2x7mA1 VAL 120 HA 0.08 -0.03 0.41 -0.75 4.13 3.83 2x7mA1 VAL 120 HB -0.11 0.12 0.12 -0.04 2.12 2.21 2x7mA1 VAL 120 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 2x7mA1 VAL 120 HG23 0.02 0.01 -0.03 -0.04 0.95 0.90 2x7mA1 LYS 121 H -0.10 0.68 -0.18 -0.55 8.42 8.26 2x7mA1 LYS 121 HA -0.05 0.01 0.48 -0.75 4.32 4.01 2x7mA1 LYS 121 HB2 -0.12 0.07 0.18 -0.04 1.87 1.96 2x7mA1 LYS 121 HB3 -0.08 -0.00 -0.05 -0.04 1.79 1.61 2x7mA1 LYS 121 HG2 -0.09 -0.07 -0.11 -0.04 1.46 1.15 2x7mA1 LYS 121 HG3 -0.11 0.11 0.04 -0.04 1.46 1.46 2x7mA1 LYS 121 HD2 -0.11 -0.16 -0.22 -0.04 1.69 1.17 2x7mA1 LYS 121 HD3 -0.09 0.13 -0.12 -0.04 1.68 1.56 2x7mA1 LYS 121 HE2 -0.06 -0.05 -0.38 -0.04 2.99 2.46 2x7mA1 LYS 121 HE3 -0.08 -0.20 -0.11 -0.04 2.99 2.55 2x7mA1 GLU 122 H -0.09 0.61 -0.06 -0.55 8.60 8.51 2x7mA1 GLU 122 HA 0.03 0.06 0.41 -0.75 4.29 4.03 2x7mA1 GLU 122 HB2 -0.09 0.08 0.14 -0.04 2.09 2.18 2x7mA1 GLU 122 HB3 0.02 -0.08 -0.02 -0.04 1.99 1.87 2x7mA1 GLU 122 HG2 -0.27 0.14 0.05 -0.04 2.34 2.21 2x7mA1 GLU 122 HG3 -0.32 -0.10 -0.00 -0.04 2.34 1.88 2x7mA1 LEU 123 H -0.06 0.73 -0.10 -0.55 8.37 8.40 2x7mA1 LEU 123 HA -0.07 -0.02 0.46 -0.75 4.35 3.96 2x7mA1 LEU 123 HB2 -0.26 0.14 0.11 -0.04 1.64 1.59 2x7mA1 LEU 123 HB3 -1.13 -0.04 -0.10 -0.04 1.64 0.34 2x7mA1 LEU 123 HG -0.20 0.02 -0.01 -0.04 1.64 1.41 2x7mA1 LEU 123 HD13 -0.49 -0.02 -0.16 -0.04 0.93 0.21 2x7mA1 LEU 123 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.42 2x7mA1 THR 124 H 0.18 0.64 -0.24 -0.55 8.28 8.31 2x7mA1 THR 124 HA 0.44 -0.01 0.37 -0.75 4.39 4.43 2x7mA1 THR 124 HB 0.07 0.14 0.17 -0.04 4.32 4.66 2x7mA1 THR 124 HG23 -0.13 -0.00 -0.08 -0.04 1.22 0.97 2x7mA1 HIS 125 H 0.16 0.66 -0.13 -0.55 8.41 8.56 2x7mA1 HIS 125 HA -0.03 -0.02 0.26 -0.75 4.63 4.09 2x7mA1 HIS 125 HB2 -0.00 0.21 0.11 -0.04 3.26 3.54 2x7mA1 HIS 125 HB3 0.06 -0.01 0.17 -0.04 3.20 3.39 2x7mA1 HIS 125 HD2 0.28 -0.06 -0.34 -0.04 6.97 6.80 2x7mA1 HIS 125 HE1 0.42 0.01 -0.48 -0.04 7.75 7.65 2x7mA1 GLU 126 H 0.23 0.68 -0.17 -0.55 8.60 8.79 2x7mA1 GLU 126 HA 0.30 -0.00 0.28 -0.75 4.29 4.11 2x7mA1 GLU 126 HB2 0.13 0.10 0.03 -0.04 2.09 2.31 2x7mA1 GLU 126 HB3 0.17 -0.08 -0.09 -0.04 1.99 1.95 2x7mA1 GLU 126 HG2 0.26 0.22 -0.02 -0.04 2.34 2.77 2x7mA1 GLU 126 HG3 0.18 0.01 -0.08 -0.04 2.34 2.41 2x7mA1 LEU 127 H 0.20 0.59 -0.35 -0.55 8.37 8.26 2x7mA1 LEU 127 HA 0.17 -0.01 0.26 -0.75 4.35 4.03 2x7mA1 LEU 127 HB2 0.41 0.01 0.02 -0.04 1.64 2.04 2x7mA1 LEU 127 HB3 0.38 0.11 0.10 -0.04 1.64 2.19 2x7mA1 LEU 127 HG 0.55 0.01 -0.25 -0.04 1.64 1.91 2x7mA1 LEU 127 HD13 0.32 -0.01 -0.08 -0.04 0.93 1.11 2x7mA1 LEU 127 HD23 0.33 -0.01 -0.10 -0.04 0.89 1.07 2x7mA1 GLY 128 H 0.22 0.64 -0.25 -0.55 8.43 8.49 2x7mA1 GLY 128 HA2 0.18 0.02 0.25 -0.51 4.01 3.94 2x7mA1 GLY 128 HA3 0.19 -0.03 0.37 -0.51 4.01 4.04 2x7mA1 HIS 129 H -0.07 0.41 -0.30 -0.55 8.41 7.91 2x7mA1 HIS 129 HA -0.04 0.31 0.37 -0.75 4.63 4.52 2x7mA1 HIS 129 HB2 0.01 0.15 0.07 -0.04 3.26 3.45 2x7mA1 HIS 129 HB3 -0.03 -0.07 -0.19 -0.04 3.20 2.86 2x7mA1 HIS 129 HD2 0.15 -0.11 -0.16 -0.04 6.97 6.81 2x7mA1 HIS 129 HE1 -0.82 -0.18 -0.22 -0.04 7.75 6.48 2x7mA1 THR 130 H 0.09 0.43 -0.25 -0.55 8.28 8.00 2x7mA1 THR 130 HA -0.05 0.23 0.57 -0.75 4.39 4.39 2x7mA1 THR 130 HB -0.20 0.29 0.11 -0.04 4.32 4.48 2x7mA1 THR 130 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 2x7mA1 PHE 131 H 0.11 0.41 -0.50 -0.55 8.34 7.81 2x7mA1 PHE 131 HA -0.01 0.13 0.72 -0.75 4.62 4.71 2x7mA1 PHE 131 HB2 -0.07 0.06 0.14 -0.04 3.15 3.24 2x7mA1 PHE 131 HB3 -0.06 -0.06 0.18 -0.04 3.06 3.07 2x7mA1 PHE 131 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.26 2x7mA1 PHE 131 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.25 2x7mA1 PHE 131 HZ 0.03 -0.06 -0.09 -0.04 7.32 7.16 2x7mA1 GLY 132 H 0.04 0.59 -0.46 -0.55 8.43 8.06 2x7mA1 GLY 132 HA2 0.03 0.03 0.37 -0.51 4.01 3.94 2x7mA1 GLY 132 HA3 0.02 -0.01 0.22 -0.51 4.01 3.73 2x7mA1 LEU 133 H 0.07 0.36 -0.37 -0.55 8.37 7.88 2x7mA1 LEU 133 HA 0.01 -0.06 0.46 -0.75 4.35 4.00 2x7mA1 LEU 133 HB2 -0.01 0.09 -0.22 -0.04 1.64 1.45 2x7mA1 LEU 133 HB3 -0.02 0.02 -0.12 -0.04 1.64 1.48 2x7mA1 LEU 133 HG -0.05 -0.11 -0.04 -0.04 1.64 1.40 2x7mA1 LEU 133 HD13 -0.03 0.02 -0.18 -0.04 0.93 0.70 2x7mA1 LEU 133 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.61 2x7mA1 GLY 134 H 0.01 0.03 0.10 -0.55 8.43 8.02 2x7mA1 GLY 134 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.79 2x7mA1 GLY 134 HA3 -0.00 0.18 0.71 -0.51 4.01 4.39 2x7mA1 HIS 135 H -0.03 0.06 0.10 -0.55 8.41 7.99 2x7mA1 HIS 135 HA 0.13 0.39 0.53 -0.75 4.63 4.92 2x7mA1 HIS 135 HB2 0.08 -0.06 0.11 -0.04 3.26 3.35 2x7mA1 HIS 135 HB3 0.18 -0.04 0.03 -0.04 3.20 3.33 2x7mA1 HIS 135 HD2 0.41 0.31 -0.16 -0.04 6.97 7.48 2x7mA1 HIS 135 HE1 -0.41 -0.02 -0.02 -0.04 7.75 7.25 2x7mA1 CYS 136 H 0.22 0.48 -0.14 -0.55 8.50 8.51 2x7mA1 CYS 136 HA 0.10 0.17 0.64 -0.75 4.58 4.74 2x7mA1 CYS 136 HB2 0.09 0.09 -0.09 -0.04 2.97 3.02 2x7mA1 CYS 136 HB3 0.11 -0.00 -0.20 -0.04 2.97 2.83 2x7mA1 PRO 137 HA 0.07 0.12 0.36 -0.51 4.44 4.49 2x7mA1 PRO 137 HB2 0.04 -0.03 -0.02 -0.04 2.28 2.23 2x7mA1 PRO 137 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 2x7mA1 PRO 137 HG2 0.04 0.02 0.07 -0.04 2.03 2.13 2x7mA1 PRO 137 HG3 0.06 0.10 0.05 -0.04 2.03 2.20 2x7mA1 PRO 137 HD2 0.06 -0.02 0.20 -0.04 3.68 3.87 2x7mA1 PRO 137 HD3 0.07 0.32 0.26 -0.04 3.65 4.26 2x7mA1 ASP 138 H 0.06 0.04 -0.21 -0.55 8.40 7.74 2x7mA1 ASP 138 HA 0.04 0.07 0.53 -0.75 4.63 4.51 2x7mA1 ASP 138 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 2x7mA1 ASP 138 HB3 0.05 -0.05 0.15 -0.04 2.70 2.81 2x7mA1 ARG 139 H 0.03 0.17 0.24 -0.55 8.46 8.34 2x7mA1 ARG 139 HA 0.03 0.16 0.30 -0.75 4.34 4.08 2x7mA1 ARG 139 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 2x7mA1 ARG 139 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 2x7mA1 ARG 139 HG2 0.03 0.16 0.06 -0.04 1.67 1.87 2x7mA1 ARG 139 HG3 0.02 -0.03 0.09 -0.04 1.67 1.70 2x7mA1 ARG 139 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 2x7mA1 ARG 139 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 2x7mA1 ASN 140 H 0.02 -0.09 -0.38 -0.55 8.53 7.54 2x7mA1 ASN 140 HA 0.01 0.29 0.76 -0.75 4.76 5.05 2x7mA1 ASN 140 HB2 0.01 0.01 0.03 -0.04 2.88 2.89 2x7mA1 ASN 140 HB3 0.02 -0.09 -0.03 -0.04 2.79 2.65 2x7mA1 ASN 140 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 2x7mA1 ASN 140 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 2x7mA1 CYS 141 H 0.03 0.32 -0.27 -0.55 8.50 8.04 2x7mA1 CYS 141 HA 0.01 0.22 0.69 -0.75 4.58 4.74 2x7mA1 CYS 141 HB2 0.05 -0.13 0.13 -0.04 2.97 2.98 2x7mA1 CYS 141 HB3 0.06 0.23 0.14 -0.04 2.97 3.36 2x7mA1 VAL 142 H -0.12 0.55 0.13 -0.55 8.24 8.25 2x7mA1 VAL 142 HA -0.03 0.25 0.38 -0.75 4.13 3.97 2x7mA1 VAL 142 HB -0.21 -0.01 -0.53 -0.04 2.12 1.32 2x7mA1 VAL 142 HG13 -0.88 -0.03 -0.41 -0.04 0.97 -0.39 2x7mA1 VAL 142 HG23 -0.09 0.00 0.00 -0.04 0.95 0.82 2x7mA1 MET 143 H 0.00 -0.15 -0.41 -0.55 8.47 7.37 2x7mA1 MET 143 HA -0.03 0.21 0.46 -0.75 4.52 4.40 2x7mA1 MET 143 HB2 0.10 -0.20 -0.00 -0.04 2.15 2.00 2x7mA1 MET 143 HB3 0.04 0.15 0.06 -0.04 2.03 2.24 2x7mA1 MET 143 HG2 0.31 -0.12 -0.09 -0.04 2.63 2.68 2x7mA1 MET 143 HG3 0.12 0.03 -0.08 -0.04 2.56 2.59 2x7mA1 MET 143 HE3 -0.84 0.03 -0.19 -0.04 2.10 1.05 2x7mA1 SER 144 H 0.11 0.38 -0.47 -0.55 8.46 7.94 2x7mA1 SER 144 HA 0.17 0.11 0.55 -0.75 4.49 4.56 2x7mA1 SER 144 HB2 0.07 0.12 0.08 -0.04 3.95 4.18 2x7mA1 SER 144 HB3 0.06 0.18 -0.02 -0.04 3.93 4.11 2x7mA1 PHE 145 H 0.17 0.09 0.10 -0.55 8.34 8.16 2x7mA1 PHE 145 HA -0.13 0.13 0.54 -0.75 4.62 4.40 2x7mA1 PHE 145 HB2 -1.26 0.02 0.06 -0.04 3.15 1.93 2x7mA1 PHE 145 HB3 -0.24 -0.04 0.13 -0.04 3.06 2.86 2x7mA1 PHE 145 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.06 2x7mA1 PHE 145 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2x7mA1 PHE 145 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.11 2x7mA1 SER 146 H -0.20 0.26 0.13 -0.55 8.46 8.10 2x7mA1 SER 146 HA -0.26 0.08 0.83 -0.75 4.49 4.38 2x7mA1 SER 146 HB2 -0.06 0.01 0.05 -0.04 3.95 3.91 2x7mA1 SER 146 HB3 -0.04 -0.12 -0.05 -0.04 3.93 3.68 2x7mA1 SER 147 H -0.28 0.14 0.13 -0.55 8.46 7.90 2x7mA1 SER 147 HA -0.35 0.22 0.88 -0.75 4.49 4.49 2x7mA1 SER 147 HB2 -0.32 -0.01 0.19 -0.04 3.95 3.77 2x7mA1 SER 147 HB3 -0.62 0.06 -0.03 -0.04 3.93 3.30 2x7mA1 SER 148 H 0.11 0.17 0.09 -0.55 8.46 8.29 2x7mA1 SER 148 HA 0.32 0.22 0.54 -0.75 4.49 4.81 2x7mA1 SER 148 HB2 0.09 -0.02 0.17 -0.04 3.95 4.14 2x7mA1 SER 148 HB3 0.06 0.17 -0.12 -0.04 3.93 4.00 2x7mA1 LEU 149 H 0.15 0.25 0.16 -0.55 8.37 8.38 2x7mA1 LEU 149 HA -0.03 0.15 0.48 -0.75 4.35 4.19 2x7mA1 LEU 149 HB2 0.04 -0.05 0.15 -0.04 1.64 1.73 2x7mA1 LEU 149 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.65 2x7mA1 LEU 149 HG 0.11 -0.06 0.08 -0.04 1.64 1.73 2x7mA1 LEU 149 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 2x7mA1 LEU 149 HD23 0.01 0.00 0.08 -0.04 0.89 0.94 2x7mA1 LEU 150 H 0.03 0.08 -0.07 -0.55 8.37 7.87 2x7mA1 LEU 150 HA -0.01 0.12 0.38 -0.75 4.35 4.08 2x7mA1 LEU 150 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 2x7mA1 LEU 150 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 2x7mA1 LEU 150 HG -0.01 0.04 -0.06 -0.04 1.64 1.57 2x7mA1 LEU 150 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2x7mA1 LEU 150 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2x7mA1 GLU 151 H 0.01 0.02 -0.52 -0.55 8.60 7.55 2x7mA1 GLU 151 HA -0.03 0.12 0.31 -0.75 4.29 3.94 2x7mA1 GLU 151 HB2 -0.04 -0.16 0.16 -0.04 2.09 2.02 2x7mA1 GLU 151 HB3 -0.07 0.15 0.00 -0.04 1.99 2.03 2x7mA1 GLU 151 HG2 -0.04 0.10 0.00 -0.04 2.34 2.36 2x7mA1 GLU 151 HG3 -0.03 -0.10 -0.05 -0.04 2.34 2.12 2x7mA1 VAL 152 H -0.06 0.27 -0.04 -0.55 8.24 7.86 2x7mA1 VAL 152 HA -0.12 0.11 0.45 -0.75 4.13 3.82 2x7mA1 VAL 152 HB -0.19 0.02 0.16 -0.04 2.12 2.07 2x7mA1 VAL 152 HG13 -0.23 0.01 -0.09 -0.04 0.97 0.62 2x7mA1 VAL 152 HG23 -0.48 0.04 -0.01 -0.04 0.95 0.47 2x7mA1 ASP 153 H -0.06 0.58 -0.19 -0.55 8.40 8.18 2x7mA1 ASP 153 HA -0.06 0.03 0.19 -0.75 4.63 4.04 2x7mA1 ASP 153 HB2 -0.03 0.03 0.09 -0.04 2.71 2.77 2x7mA1 ASP 153 HB3 -0.03 -0.06 -0.01 -0.04 2.70 2.56 2x7mA1 ARG 154 H -0.03 0.26 -0.29 -0.55 8.46 7.84 2x7mA1 ARG 154 HA -0.02 -0.06 0.42 -0.75 4.34 3.93 2x7mA1 ARG 154 HB2 -0.01 -0.10 0.08 -0.04 1.90 1.83 2x7mA1 ARG 154 HB3 -0.02 0.07 0.14 -0.04 1.80 1.95 2x7mA1 ARG 154 HG2 -0.01 0.16 -0.40 -0.04 1.67 1.37 2x7mA1 ARG 154 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 2x7mA1 ARG 154 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.08 2x7mA1 ARG 154 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.16 2x7mA1 LYS 155 H -0.03 0.30 -0.23 -0.55 8.42 7.89 2x7mA1 LYS 155 HA -0.01 -0.08 0.50 -0.75 4.32 3.98 2x7mA1 LYS 155 HB2 -0.01 -0.06 -0.34 -0.04 1.87 1.42 2x7mA1 LYS 155 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 2x7mA1 LYS 155 HG2 -0.05 0.19 0.08 -0.04 1.46 1.63 2x7mA1 LYS 155 HG3 -0.04 0.11 -0.34 -0.04 1.46 1.15 2x7mA1 LYS 155 HD2 0.02 0.08 -0.03 -0.04 1.69 1.71 2x7mA1 LYS 155 HD3 -0.03 -0.11 -0.13 -0.04 1.68 1.37 2x7mA1 LYS 155 HE2 -0.10 -0.16 -0.02 -0.04 2.99 2.67 2x7mA1 LYS 155 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2x7mA1 SER 156 H -0.01 0.48 0.16 -0.55 8.46 8.54 2x7mA1 SER 156 HA -0.02 0.17 0.70 -0.75 4.49 4.59 2x7mA1 SER 156 HB2 0.01 -0.06 0.18 -0.04 3.95 4.05 2x7mA1 SER 156 HB3 0.01 -0.01 0.19 -0.04 3.93 4.09 2x7mA1 PRO 157 HA -0.08 0.16 0.59 -0.51 4.44 4.61 2x7mA1 PRO 157 HB2 -0.47 -0.00 0.02 -0.04 2.28 1.79 2x7mA1 PRO 157 HB3 -0.19 0.06 0.07 -0.04 2.02 1.93 2x7mA1 PRO 157 HG2 0.03 0.00 -0.03 -0.04 2.03 1.99 2x7mA1 PRO 157 HG3 -0.10 0.01 0.05 -0.04 2.03 1.94 2x7mA1 PRO 157 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 2x7mA1 PRO 157 HD3 -0.05 0.21 0.16 -0.04 3.65 3.93 2x7mA1 ASN 158 H 0.03 0.04 -0.33 -0.55 8.53 7.71 2x7mA1 ASN 158 HA 0.16 0.18 0.59 -0.75 4.76 4.93 2x7mA1 ASN 158 HB2 0.10 -0.04 -0.05 -0.04 2.88 2.85 2x7mA1 ASN 158 HB3 0.25 0.09 -0.01 -0.04 2.79 3.08 2x7mA1 ASN 158 HD21 0.08 -0.02 -0.01 -0.04 7.03 7.05 2x7mA1 ASN 158 HD22 0.10 0.02 -0.02 -0.04 7.74 7.79 2x7mA1 PHE 159 H -0.06 0.22 0.12 -0.55 8.34 8.06 2x7mA1 PHE 159 HA -0.08 -0.08 0.71 -0.75 4.62 4.42 2x7mA1 PHE 159 HB2 -0.41 0.05 0.09 -0.04 3.15 2.84 2x7mA1 PHE 159 HB3 -0.17 -0.09 -0.10 -0.04 3.06 2.65 2x7mA1 PHE 159 HD2 -1.22 -0.07 -0.01 -0.04 7.28 5.93 2x7mA1 PHE 159 HE2 -0.31 0.03 -0.06 -0.04 7.38 7.00 2x7mA1 PHE 159 HZ -0.09 0.14 -0.05 -0.04 7.32 7.27 2x7mA1 CYS 160 H 0.10 0.01 0.18 -0.55 8.50 8.24 2x7mA1 CYS 160 HA 0.08 0.19 0.42 -0.75 4.58 4.51 2x7mA1 CYS 160 HB2 0.05 -0.01 0.17 -0.04 2.97 3.14 2x7mA1 CYS 160 HB3 0.06 0.07 0.14 -0.04 2.97 3.19 2x7mA1 ARG 161 H 0.05 0.16 0.14 -0.55 8.46 8.27 2x7mA1 ARG 161 HA 0.05 0.16 0.40 -0.75 4.34 4.20 2x7mA1 ARG 161 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 2x7mA1 ARG 161 HB3 0.03 -0.09 0.17 -0.04 1.80 1.87 2x7mA1 ARG 161 HG2 0.02 0.01 -0.35 -0.04 1.67 1.30 2x7mA1 ARG 161 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 2x7mA1 ARG 161 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2x7mA1 ARG 161 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2x7mA1 ARG 162 H 0.04 0.05 -0.10 -0.55 8.46 7.90 2x7mA1 ARG 162 HA 0.01 0.12 0.35 -0.75 4.34 4.08 2x7mA1 ARG 162 HB2 0.03 -0.10 0.09 -0.04 1.90 1.88 2x7mA1 ARG 162 HB3 0.02 0.09 -0.03 -0.04 1.80 1.85 2x7mA1 ARG 162 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 2x7mA1 ARG 162 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 2x7mA1 ARG 162 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2x7mA1 ARG 162 HD3 0.02 0.06 0.00 -0.04 3.22 3.26 2x7mA1 CYS 163 H 0.05 -0.00 -0.33 -0.55 8.50 7.67 2x7mA1 CYS 163 HA -0.02 0.12 0.28 -0.75 4.58 4.21 2x7mA1 CYS 163 HB2 0.17 -0.13 0.08 -0.04 2.97 3.05 2x7mA1 CYS 163 HB3 0.10 0.13 0.01 -0.04 2.97 3.16 2x7mA1 THR 164 H 0.04 0.56 -0.26 -0.55 8.28 8.06 2x7mA1 THR 164 HA -0.18 0.06 0.43 -0.75 4.39 3.94 2x7mA1 THR 164 HB 0.06 0.04 0.10 -0.04 4.32 4.48 2x7mA1 THR 164 HG23 0.12 0.00 -0.06 -0.04 1.22 1.24 2x7mA1 GLU 165 H -0.01 0.50 -0.13 -0.55 8.60 8.42 2x7mA1 GLU 165 HA -0.03 0.05 0.46 -0.75 4.29 4.01 2x7mA1 GLU 165 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 2x7mA1 GLU 165 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 2x7mA1 GLU 165 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 2x7mA1 GLU 165 HG3 0.01 0.21 0.09 -0.04 2.34 2.60 2x7mA1 LEU 166 H -0.05 0.53 -0.05 -0.55 8.37 8.26 2x7mA1 LEU 166 HA -0.04 0.01 0.48 -0.75 4.35 4.05 2x7mA1 LEU 166 HB2 -0.06 0.04 0.17 -0.04 1.64 1.75 2x7mA1 LEU 166 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 2x7mA1 LEU 166 HG -0.01 0.11 0.03 -0.04 1.64 1.72 2x7mA1 LEU 166 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2x7mA1 LEU 166 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2x7mA1 LEU 167 H -0.18 0.60 -0.17 -0.55 8.37 8.07 2x7mA1 LEU 167 HA -0.20 0.09 0.37 -0.75 4.35 3.86 2x7mA1 LEU 167 HB2 -0.56 -0.05 0.10 -0.04 1.64 1.10 2x7mA1 LEU 167 HB3 -0.40 0.07 0.21 -0.04 1.64 1.49 2x7mA1 LEU 167 HG -0.45 0.07 -0.23 -0.04 1.64 0.99 2x7mA1 LEU 167 HD13 -0.70 -0.00 0.01 -0.04 0.93 0.20 2x7mA1 LEU 167 HD23 -0.97 -0.03 -0.05 -0.04 0.89 -0.20 2x7mA1 GLN 168 H -0.13 0.59 -0.02 -0.55 8.47 8.37 2x7mA1 GLN 168 HA -0.12 0.11 0.57 -0.75 4.36 4.17 2x7mA1 GLN 168 HB2 -0.06 0.02 0.18 -0.04 2.15 2.26 2x7mA1 GLN 168 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.93 2x7mA1 GLN 168 HG2 -0.06 0.12 0.12 -0.04 2.40 2.54 2x7mA1 GLN 168 HG3 -0.03 -0.10 0.03 -0.04 2.39 2.25 2x7mA1 GLN 168 HE21 -0.06 0.52 0.19 -0.04 6.97 7.58 2x7mA1 GLN 168 HE22 -0.00 -0.17 0.12 -0.04 7.69 7.59 2x7mA1 ARG 169 H -0.06 0.45 -0.32 -0.55 8.46 7.97 2x7mA1 ARG 169 HA -0.03 -0.01 0.44 -0.75 4.34 3.98 2x7mA1 ARG 169 HB2 -0.03 0.12 0.17 -0.04 1.90 2.12 2x7mA1 ARG 169 HB3 -0.03 0.13 0.20 -0.04 1.80 2.06 2x7mA1 ARG 169 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.54 2x7mA1 ARG 169 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 2x7mA1 ARG 169 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2x7mA1 ARG 169 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2x7mA1 ASN 170 H -0.05 0.59 -0.07 -0.55 8.53 8.45 2x7mA1 ASN 170 HA 0.01 -0.01 0.51 -0.75 4.76 4.51 2x7mA1 ASN 170 HB2 0.00 0.07 0.17 -0.04 2.88 3.08 2x7mA1 ASN 170 HB3 0.08 -0.02 0.12 -0.04 2.79 2.93 2x7mA1 ASN 170 HD21 0.05 0.66 0.17 -0.04 7.03 7.87 2x7mA1 ASN 170 HD22 0.01 -0.17 -0.04 -0.04 7.74 7.50 2x7mA1 LEU 171 H -0.07 0.27 -0.42 -0.55 8.37 7.60 2x7mA1 LEU 171 HA 0.01 0.04 0.57 -0.75 4.35 4.22 2x7mA1 LEU 171 HB2 -0.12 0.01 0.27 -0.04 1.64 1.77 2x7mA1 LEU 171 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.48 2x7mA1 LEU 171 HG -0.43 0.10 0.05 -0.04 1.64 1.32 2x7mA1 LEU 171 HD13 -0.27 -0.05 -0.06 -0.04 0.93 0.50 2x7mA1 LEU 171 HD23 -0.21 -0.02 0.02 -0.04 0.89 0.63 2x7mA1 LYS 172 H -0.03 0.47 -0.15 -0.55 8.42 8.16 2x7mA1 LYS 172 HA -0.01 -0.03 0.36 -0.75 4.32 3.88 2x7mA1 LYS 172 HB2 -0.01 0.30 0.17 -0.04 1.87 2.29 2x7mA1 LYS 172 HB3 -0.01 -0.09 -0.04 -0.04 1.79 1.61 2x7mA1 LYS 172 HG2 -0.02 0.03 0.09 -0.04 1.46 1.52 2x7mA1 LYS 172 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.39 2x7mA1 LYS 172 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2x7mA1 LYS 172 HD3 -0.01 0.00 0.06 -0.04 1.68 1.69 2x7mA1 LYS 172 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2x7mA1 LYS 172 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2x7mA1 ARG 173 H 0.01 0.16 -0.80 -0.55 8.46 7.27 2x7mA1 ARG 173 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 2x7mA1 ARG 173 HB2 0.03 0.34 0.05 -0.04 1.90 2.28 2x7mA1 ARG 173 HB3 0.02 -0.08 0.05 -0.04 1.80 1.76 2x7mA1 ARG 173 HG2 0.02 -0.04 0.03 -0.04 1.67 1.63 2x7mA1 ARG 173 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 2x7mA1 ARG 173 HD2 0.01 -0.09 -0.10 -0.04 3.22 3.00 2x7mA1 ARG 173 HD3 0.01 0.13 0.07 -0.04 3.22 3.39