============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 17.212 12.797 82.717 -99.200 -91.000 TYR 18 0.840 25.843 -2.060 74.964 -99.200 -91.000 TYR 24 0.840 35.072 3.543 70.733 -99.200 -91.000 TYR 25 0.840 34.895 -3.928 75.549 -99.200 -91.000 HIS 31 0.900 28.982 5.404 81.758 -99.200 -91.000 PHE 67 1.000 19.357 8.290 80.845 -99.200 -91.000 TYR 88 0.840 21.451 24.231 75.603 -99.200 -91.000 PHE 104 1.000 23.897 9.843 76.616 -99.200 -91.000 PHE 114 1.000 28.176 16.512 62.821 -99.200 -91.000 TRP 126 1.040 14.153 25.539 61.892 -99.200 -91.000 TRP6 126 1.020 15.703 25.639 63.675 -99.200 -91.000 TRP 138 1.040 28.235 10.444 64.169 -99.200 -91.000 TRP6 138 1.020 28.736 8.801 65.761 -99.200 -91.000 TYR 139 0.840 20.921 9.280 57.203 -99.200 -91.000 PHE 153 1.000 19.189 19.105 66.027 -99.200 -91.000 TRP 158 1.040 9.336 16.549 72.639 -99.200 -91.000 TRP6 158 1.020 11.575 15.959 73.076 -99.200 -91.000 TYR 161 0.840 12.836 10.854 69.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 170lA1 MET 1 HA -0.44 -0.08 0.18 -0.75 4.52 3.43 170lA1 MET 1 HB2 -0.58 0.06 -0.01 -0.04 2.15 1.57 170lA1 MET 1 HB3 -1.75 -0.05 -0.05 -0.04 2.03 0.14 170lA1 MET 1 HG2 -2.46 -0.03 -0.13 -0.04 2.63 -0.03 170lA1 MET 1 HG3 -1.26 -0.08 0.02 -0.04 2.56 1.21 170lA1 MET 1 HE3 -0.22 0.03 -0.06 -0.04 2.10 1.81 170lA1 ASN 2 H -0.52 0.19 0.20 -0.55 8.53 7.84 170lA1 ASN 2 HA -0.26 0.21 0.57 -0.75 4.76 4.53 170lA1 ASN 2 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 170lA1 ASN 2 HB3 -0.10 0.23 -0.05 -0.04 2.79 2.83 170lA1 ASN 2 HD21 -0.07 0.03 -0.08 -0.04 7.03 6.87 170lA1 ASN 2 HD22 -0.10 0.15 -0.15 -0.04 7.74 7.61 170lA1 ILE 3 H 0.01 0.25 0.14 -0.55 8.25 8.10 170lA1 ILE 3 HA -0.05 0.09 0.28 -0.75 4.18 3.75 170lA1 ILE 3 HB 0.01 0.05 0.11 -0.04 1.89 2.02 170lA1 ILE 3 HG12 -0.36 0.04 -0.15 -0.04 1.49 0.97 170lA1 ILE 3 HG13 -0.20 -0.09 0.02 -0.04 1.21 0.90 170lA1 ILE 3 HG23 -0.15 0.02 0.05 -0.04 0.93 0.81 170lA1 ILE 3 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.75 170lA1 PHE 4 H 0.16 0.11 -0.18 -0.55 8.34 7.88 170lA1 PHE 4 HA -0.07 0.11 0.35 -0.75 4.62 4.25 170lA1 PHE 4 HB2 -0.09 -0.04 0.01 -0.04 3.15 2.98 170lA1 PHE 4 HB3 -0.00 0.06 -0.12 -0.04 3.06 2.96 170lA1 PHE 4 HD2 -0.47 -0.04 -0.01 -0.04 7.28 6.73 170lA1 PHE 4 HE2 -0.31 0.02 -0.04 -0.04 7.38 7.01 170lA1 PHE 4 HZ -0.17 0.07 -0.00 -0.04 7.32 7.17 170lA1 GLU 5 H 0.01 0.09 -0.21 -0.55 8.60 7.94 170lA1 GLU 5 HA 0.04 0.10 0.51 -0.75 4.29 4.19 170lA1 GLU 5 HB2 -0.23 -0.08 0.14 -0.04 2.09 1.88 170lA1 GLU 5 HB3 -0.11 0.09 0.03 -0.04 1.99 1.96 170lA1 GLU 5 HG2 -0.04 0.05 0.00 -0.04 2.34 2.31 170lA1 GLU 5 HG3 -0.03 -0.11 -0.01 -0.04 2.34 2.15 170lA1 MET 6 H -0.22 0.47 -0.11 -0.55 8.47 8.06 170lA1 MET 6 HA -0.43 0.04 0.31 -0.75 4.52 3.69 170lA1 MET 6 HB2 -0.21 0.03 0.05 -0.04 2.15 1.98 170lA1 MET 6 HB3 -0.15 0.07 0.14 -0.04 2.03 2.04 170lA1 MET 6 HG2 -0.69 0.01 -0.07 -0.04 2.63 1.84 170lA1 MET 6 HG3 -0.34 -0.01 -0.06 -0.04 2.56 2.11 170lA1 MET 6 HE3 -0.09 -0.01 -0.14 -0.04 2.10 1.82 170lA1 LEU 7 H -0.10 0.63 -0.08 -0.55 8.37 8.27 170lA1 LEU 7 HA -0.12 -0.01 0.29 -0.75 4.35 3.76 170lA1 LEU 7 HB2 0.05 0.05 -0.02 -0.04 1.64 1.68 170lA1 LEU 7 HB3 -0.39 0.00 0.00 -0.04 1.64 1.21 170lA1 LEU 7 HG -0.23 -0.09 -0.00 -0.04 1.64 1.28 170lA1 LEU 7 HD13 -0.27 0.12 -0.07 -0.04 0.93 0.66 170lA1 LEU 7 HD23 -0.93 0.01 -0.04 -0.04 0.89 -0.12 170lA1 ARG 8 H 0.04 0.44 -0.26 -0.55 8.46 8.13 170lA1 ARG 8 HA -0.23 0.05 0.50 -0.75 4.34 3.90 170lA1 ARG 8 HB2 0.02 0.04 0.16 -0.04 1.90 2.09 170lA1 ARG 8 HB3 -0.03 -0.03 -0.14 -0.04 1.80 1.56 170lA1 ARG 8 HG2 -0.11 -0.03 -0.02 -0.04 1.67 1.46 170lA1 ARG 8 HG3 -0.19 -0.00 0.03 -0.04 1.67 1.47 170lA1 ARG 8 HD2 0.07 0.00 -0.02 -0.04 3.22 3.23 170lA1 ARG 8 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 170lA1 ILE 9 H -0.01 0.61 -0.22 -0.55 8.25 8.08 170lA1 ILE 9 HA 0.02 0.00 0.46 -0.75 4.18 3.91 170lA1 ILE 9 HB 0.16 0.17 0.22 -0.04 1.89 2.40 170lA1 ILE 9 HG12 0.06 -0.04 0.04 -0.04 1.49 1.50 170lA1 ILE 9 HG13 0.03 -0.03 0.03 -0.04 1.21 1.20 170lA1 ILE 9 HG23 0.14 -0.02 -0.15 -0.04 0.93 0.86 170lA1 ILE 9 HD13 0.13 -0.02 -0.01 -0.04 0.88 0.94 170lA1 ASP 10 H 0.04 0.37 -0.02 -0.55 8.40 8.24 170lA1 ASP 10 HA 0.06 0.05 0.42 -0.75 4.63 4.40 170lA1 ASP 10 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 170lA1 ASP 10 HB3 0.04 -0.05 -0.04 -0.04 2.70 2.61 170lA1 GLU 11 H -0.06 0.63 -0.06 -0.55 8.60 8.56 170lA1 GLU 11 HA 0.05 0.06 0.67 -0.75 4.29 4.31 170lA1 GLU 11 HB2 -0.10 0.13 -0.04 -0.04 2.09 2.03 170lA1 GLU 11 HB3 0.07 -0.17 -0.19 -0.04 1.99 1.67 170lA1 GLU 11 HG2 -0.05 -0.08 -0.12 -0.04 2.34 2.05 170lA1 GLU 11 HG3 0.03 0.05 -0.15 -0.04 2.34 2.22 170lA1 GLY 12 H -0.04 0.42 -0.15 -0.55 8.43 8.12 170lA1 GLY 12 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 170lA1 GLY 12 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 170lA1 LEU 13 H -0.05 0.19 0.21 -0.55 8.37 8.17 170lA1 LEU 13 HA -0.02 0.33 0.86 -0.75 4.35 4.76 170lA1 LEU 13 HB2 -0.06 0.06 -0.20 -0.04 1.64 1.41 170lA1 LEU 13 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.53 170lA1 LEU 13 HG -0.00 0.01 -0.46 -0.04 1.64 1.14 170lA1 LEU 13 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 170lA1 LEU 13 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 170lA1 ARG 14 H 0.05 0.45 0.21 -0.55 8.46 8.61 170lA1 ARG 14 HA -0.02 0.09 0.89 -0.75 4.34 4.55 170lA1 ARG 14 HB2 0.14 0.01 0.08 -0.04 1.90 2.08 170lA1 ARG 14 HB3 0.01 0.06 0.06 -0.04 1.80 1.89 170lA1 ARG 14 HG2 -0.16 0.27 -0.55 -0.04 1.67 1.19 170lA1 ARG 14 HG3 -0.61 0.03 -0.15 -0.04 1.67 0.89 170lA1 ARG 14 HD2 -0.15 -0.05 0.07 -0.04 3.22 3.04 170lA1 ARG 14 HD3 -0.15 0.03 0.09 -0.04 3.22 3.15 170lA1 LEU 15 H 0.03 0.24 0.15 -0.55 8.37 8.24 170lA1 LEU 15 HA 0.06 0.06 0.63 -0.75 4.35 4.35 170lA1 LEU 15 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 170lA1 LEU 15 HB3 0.03 0.25 0.25 -0.04 1.64 2.12 170lA1 LEU 15 HG 0.02 -0.07 -0.18 -0.04 1.64 1.37 170lA1 LEU 15 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 170lA1 LEU 15 HD23 0.03 0.05 -0.46 -0.04 0.89 0.46 170lA1 LYS 16 H 0.11 0.15 -0.27 -0.55 8.42 7.86 170lA1 LYS 16 HA 0.08 0.28 1.13 -0.75 4.32 5.06 170lA1 LYS 16 HB2 0.09 0.03 0.05 -0.04 1.87 1.99 170lA1 LYS 16 HB3 0.08 0.08 0.20 -0.04 1.79 2.10 170lA1 LYS 16 HG2 0.04 0.07 -0.01 -0.04 1.46 1.51 170lA1 LYS 16 HG3 0.05 -0.20 -0.79 -0.04 1.46 0.48 170lA1 LYS 16 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 170lA1 LYS 16 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 170lA1 LYS 16 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 170lA1 LYS 16 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 170lA1 ILE 17 H 0.10 0.33 0.24 -0.55 8.25 8.37 170lA1 ILE 17 HA 0.13 0.16 0.46 -0.75 4.18 4.17 170lA1 ILE 17 HB 0.09 -0.01 0.11 -0.04 1.89 2.04 170lA1 ILE 17 HG12 0.04 0.02 -0.08 -0.04 1.49 1.43 170lA1 ILE 17 HG13 0.06 0.04 0.06 -0.04 1.21 1.33 170lA1 ILE 17 HG23 0.17 -0.01 -0.04 -0.04 0.93 1.00 170lA1 ILE 17 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.75 170lA1 TYR 18 H 0.00 0.41 0.47 -0.55 8.29 8.62 170lA1 TYR 18 HA 0.10 0.03 0.36 -0.75 4.56 4.30 170lA1 TYR 18 HB2 0.04 -0.08 0.21 -0.04 3.06 3.19 170lA1 TYR 18 HB3 0.06 0.22 0.02 -0.04 2.98 3.24 170lA1 TYR 18 HD2 0.04 0.25 -0.16 -0.04 7.15 7.25 170lA1 TYR 18 HE2 0.05 -0.07 -0.24 -0.04 6.85 6.55 170lA1 LYS 19 H 0.21 0.19 0.14 -0.55 8.42 8.41 170lA1 LYS 19 HA -0.19 0.52 0.93 -0.75 4.32 4.82 170lA1 LYS 19 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.81 170lA1 LYS 19 HB3 -0.17 -0.00 -0.20 -0.04 1.79 1.37 170lA1 LYS 19 HG2 -0.35 -0.09 -0.31 -0.04 1.46 0.67 170lA1 LYS 19 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.26 170lA1 LYS 19 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.43 170lA1 LYS 19 HD3 -0.44 0.32 -0.10 -0.04 1.68 1.42 170lA1 LYS 19 HE2 -0.32 -0.08 -0.06 -0.04 2.99 2.49 170lA1 LYS 19 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.80 170lA1 ASP 20 H -0.08 0.57 0.21 -0.55 8.40 8.56 170lA1 ASP 20 HA 0.18 0.19 0.44 -0.75 4.63 4.69 170lA1 ASP 20 HB2 0.13 -0.03 0.16 -0.04 2.71 2.92 170lA1 ASP 20 HB3 0.06 0.10 0.02 -0.04 2.70 2.84 170lA1 THR 21 H 0.11 0.21 0.17 -0.55 8.28 8.22 170lA1 THR 21 HA 0.01 0.15 0.39 -0.75 4.39 4.18 170lA1 THR 21 HB 0.04 0.08 0.14 -0.04 4.32 4.54 170lA1 THR 21 HG23 0.08 0.02 0.10 -0.04 1.22 1.39 170lA1 GLU 22 H 0.01 -0.05 -0.52 -0.55 8.60 7.50 170lA1 GLU 22 HA -0.18 0.18 0.52 -0.75 4.29 4.06 170lA1 GLU 22 HB2 -0.07 -0.09 -0.02 -0.04 2.09 1.86 170lA1 GLU 22 HB3 -0.52 0.04 0.07 -0.04 1.99 1.53 170lA1 GLU 22 HG2 0.21 -0.06 -0.08 -0.04 2.34 2.37 170lA1 GLU 22 HG3 0.39 0.07 -0.00 -0.04 2.34 2.75 170lA1 GLY 23 H -0.17 0.82 -0.44 -0.55 8.43 8.10 170lA1 GLY 23 HA2 -0.18 0.05 0.22 -0.51 4.01 3.58 170lA1 GLY 23 HA3 -0.28 0.10 0.48 -0.51 4.01 3.80 170lA1 TYR 24 H -0.29 -0.07 -0.26 -0.55 8.29 7.11 170lA1 TYR 24 HA -0.16 0.28 0.74 -0.75 4.56 4.67 170lA1 TYR 24 HB2 -0.05 -0.12 -0.10 -0.04 3.06 2.75 170lA1 TYR 24 HB3 -0.03 0.09 -0.04 -0.04 2.98 2.95 170lA1 TYR 24 HD2 -0.00 0.06 -0.08 -0.04 7.15 7.09 170lA1 TYR 24 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 170lA1 TYR 25 H 0.16 0.32 0.22 -0.55 8.29 8.44 170lA1 TYR 25 HA -0.08 0.37 0.67 -0.75 4.56 4.77 170lA1 TYR 25 HB2 -0.02 -0.11 0.22 -0.04 3.06 3.11 170lA1 TYR 25 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.89 170lA1 TYR 25 HD2 0.01 0.09 -0.05 -0.04 7.15 7.16 170lA1 TYR 25 HE2 0.03 -0.02 -0.33 -0.04 6.85 6.48 170lA1 THR 26 H -0.32 1.32 0.61 -0.55 8.28 9.34 170lA1 THR 26 HA -0.12 0.24 1.08 -0.75 4.39 4.84 170lA1 THR 26 HB -1.02 -0.02 -0.27 -0.04 4.32 2.97 170lA1 THR 26 HG23 -0.05 -0.02 -0.51 -0.04 1.22 0.61 170lA1 ILE 27 H 0.02 0.58 0.24 -0.55 8.25 8.55 170lA1 ILE 27 HA 0.27 0.23 0.55 -0.75 4.18 4.48 170lA1 ILE 27 HB 0.09 -0.00 -0.49 -0.04 1.89 1.44 170lA1 ILE 27 HG12 0.14 0.05 -0.04 -0.04 1.49 1.59 170lA1 ILE 27 HG13 0.18 0.21 -0.46 -0.04 1.21 1.11 170lA1 ILE 27 HG23 0.15 0.00 -0.29 -0.04 0.93 0.75 170lA1 ILE 27 HD13 0.08 -0.02 -0.36 -0.04 0.88 0.54 170lA1 GLY 28 H 0.21 0.83 0.32 -0.55 8.43 9.24 170lA1 GLY 28 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 170lA1 GLY 28 HA3 0.11 -0.00 0.58 -0.51 4.01 4.18 170lA1 ILE 29 H 0.08 0.17 0.11 -0.55 8.25 8.05 170lA1 ILE 29 HA -0.01 0.46 0.89 -0.75 4.18 4.77 170lA1 ILE 29 HB -0.40 -0.09 0.19 -0.04 1.89 1.55 170lA1 ILE 29 HG12 -0.28 0.20 -0.03 -0.04 1.49 1.35 170lA1 ILE 29 HG13 -0.13 -0.22 -0.19 -0.04 1.21 0.63 170lA1 ILE 29 HG23 -0.46 0.08 -0.07 -0.04 0.93 0.44 170lA1 ILE 29 HD13 -0.65 -0.01 -0.06 -0.04 0.88 0.12 170lA1 GLY 30 H 0.22 0.24 -0.39 -0.55 8.43 7.95 170lA1 GLY 30 HA2 0.20 -0.01 0.13 -0.51 4.01 3.81 170lA1 GLY 30 HA3 0.31 0.09 0.27 -0.51 4.01 4.17 170lA1 HIS 31 H 0.20 0.36 -0.26 -0.55 8.41 8.17 170lA1 HIS 31 HA -0.02 0.16 0.71 -0.75 4.63 4.73 170lA1 HIS 31 HB2 0.08 -0.09 -0.01 -0.04 3.26 3.20 170lA1 HIS 31 HB3 0.05 0.13 0.15 -0.04 3.20 3.49 170lA1 HIS 31 HD2 0.01 -0.11 -0.26 -0.04 6.97 6.56 170lA1 HIS 31 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 170lA1 LEU 32 H -0.39 0.25 0.16 -0.55 8.37 7.84 170lA1 LEU 32 HA -0.16 0.04 0.48 -0.75 4.35 3.96 170lA1 LEU 32 HB2 -0.14 0.07 0.02 -0.04 1.64 1.54 170lA1 LEU 32 HB3 -0.26 0.00 0.09 -0.04 1.64 1.43 170lA1 LEU 32 HG -0.17 -0.02 -0.64 -0.04 1.64 0.77 170lA1 LEU 32 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.70 170lA1 LEU 32 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.53 170lA1 LEU 33 H -0.09 0.71 0.44 -0.55 8.37 8.89 170lA1 LEU 33 HA -0.09 0.11 0.53 -0.75 4.35 4.15 170lA1 LEU 33 HB2 0.04 0.20 0.10 -0.04 1.64 1.94 170lA1 LEU 33 HB3 0.00 -0.09 -0.01 -0.04 1.64 1.49 170lA1 LEU 33 HG 0.05 0.08 -0.18 -0.04 1.64 1.54 170lA1 LEU 33 HD13 0.03 -0.04 -0.24 -0.04 0.93 0.64 170lA1 LEU 33 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 170lA1 THR 34 H 0.03 0.30 0.21 -0.55 8.28 8.27 170lA1 THR 34 HA -0.07 0.15 0.65 -0.75 4.39 4.36 170lA1 THR 34 HB -0.02 0.14 -0.32 -0.04 4.32 4.08 170lA1 THR 34 HG23 0.08 0.01 -0.15 -0.04 1.22 1.12 170lA1 LYS 35 H -0.13 0.17 0.13 -0.55 8.42 8.04 170lA1 LYS 35 HA -0.52 0.12 0.46 -0.75 4.32 3.62 170lA1 LYS 35 HB2 -0.15 -0.02 0.08 -0.04 1.87 1.73 170lA1 LYS 35 HB3 -0.28 0.05 0.09 -0.04 1.79 1.60 170lA1 LYS 35 HG2 -0.69 0.00 -0.06 -0.04 1.46 0.67 170lA1 LYS 35 HG3 -0.25 0.00 0.02 -0.04 1.46 1.19 170lA1 LYS 35 HD2 -0.22 0.00 0.01 -0.04 1.69 1.44 170lA1 LYS 35 HD3 -0.52 0.03 -0.01 -0.04 1.68 1.14 170lA1 LYS 35 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.84 170lA1 LYS 35 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.79 170lA1 SER 36 H 0.00 -0.07 -0.24 -0.55 8.46 7.61 170lA1 SER 36 HA 0.06 0.14 0.37 -0.75 4.49 4.31 170lA1 SER 36 HB2 0.02 0.05 0.09 -0.04 3.95 4.08 170lA1 SER 36 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 170lA1 PRO 37 HA 0.18 0.27 0.59 -0.51 4.44 4.97 170lA1 PRO 37 HB2 0.08 -0.02 0.07 -0.04 2.28 2.37 170lA1 PRO 37 HB3 0.07 0.10 0.13 -0.04 2.02 2.28 170lA1 PRO 37 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 170lA1 PRO 37 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 170lA1 PRO 37 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 170lA1 PRO 37 HD3 0.07 0.17 0.20 -0.04 3.65 4.04 170lA1 SER 38 H 0.12 0.04 -0.43 -0.55 8.46 7.65 170lA1 SER 38 HA 0.09 0.27 1.02 -0.75 4.49 5.11 170lA1 SER 38 HB2 0.01 0.04 -0.00 -0.04 3.95 3.95 170lA1 SER 38 HB3 0.03 0.09 0.00 -0.04 3.93 4.01 170lA1 LEU 39 H -0.01 0.28 0.16 -0.55 8.37 8.25 170lA1 LEU 39 HA -0.85 0.10 0.29 -0.75 4.35 3.14 170lA1 LEU 39 HB2 -0.04 0.11 0.15 -0.04 1.64 1.81 170lA1 LEU 39 HB3 -0.07 -0.06 0.15 -0.04 1.64 1.61 170lA1 LEU 39 HG -0.08 -0.00 -0.08 -0.04 1.64 1.43 170lA1 LEU 39 HD13 -0.33 -0.03 0.01 -0.04 0.93 0.54 170lA1 LEU 39 HD23 0.02 0.03 -0.00 -0.04 0.89 0.90 170lA1 ASN 40 H -0.08 0.13 -0.13 -0.55 8.53 7.91 170lA1 ASN 40 HA -0.07 0.03 0.31 -0.75 4.76 4.27 170lA1 ASN 40 HB2 -0.03 -0.01 0.04 -0.04 2.88 2.85 170lA1 ASN 40 HB3 -0.03 0.05 -0.04 -0.04 2.79 2.73 170lA1 ASN 40 HD21 -0.01 0.05 0.00 -0.04 7.03 7.02 170lA1 ASN 40 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.70 170lA1 ALA 41 H -0.06 0.10 -0.25 -0.55 8.40 7.64 170lA1 ALA 41 HA -0.03 0.03 0.37 -0.75 4.34 3.95 170lA1 ALA 41 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 170lA1 ALA 42 H -0.19 0.53 -0.19 -0.55 8.40 8.01 170lA1 ALA 42 HA -0.06 0.02 0.37 -0.75 4.34 3.91 170lA1 ALA 42 HB3 -0.31 0.03 0.09 -0.04 1.41 1.17 170lA1 LYS 43 H -0.16 0.63 0.04 -0.55 8.42 8.38 170lA1 LYS 43 HA -0.05 -0.08 0.30 -0.75 4.32 3.74 170lA1 LYS 43 HB2 -0.06 0.08 0.10 -0.04 1.87 1.95 170lA1 LYS 43 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.61 170lA1 LYS 43 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 170lA1 LYS 43 HG3 -0.11 0.05 -0.15 -0.04 1.46 1.20 170lA1 LYS 43 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.53 170lA1 LYS 43 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.43 170lA1 LYS 43 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 170lA1 LYS 43 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.81 170lA1 SER 44 H -0.05 1.05 -0.16 -0.55 8.46 8.76 170lA1 SER 44 HA -0.02 -0.06 0.38 -0.75 4.49 4.05 170lA1 SER 44 HB2 -0.02 0.08 0.20 -0.04 3.95 4.17 170lA1 SER 44 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 170lA1 GLU 45 H -0.02 0.82 0.08 -0.55 8.60 8.93 170lA1 GLU 45 HA 0.00 -0.08 0.35 -0.75 4.29 3.81 170lA1 GLU 45 HB2 -0.02 0.09 0.31 -0.04 2.09 2.43 170lA1 GLU 45 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 170lA1 GLU 45 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 170lA1 GLU 45 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 170lA1 LEU 46 H -0.00 0.84 -0.23 -0.55 8.37 8.43 170lA1 LEU 46 HA 0.05 0.00 0.34 -0.75 4.35 3.98 170lA1 LEU 46 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 170lA1 LEU 46 HB3 0.00 0.06 0.11 -0.04 1.64 1.77 170lA1 LEU 46 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 170lA1 LEU 46 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 170lA1 LEU 46 HD23 0.03 -0.03 -0.20 -0.04 0.89 0.65 170lA1 ASP 47 H 0.00 0.53 0.11 -0.55 8.40 8.49 170lA1 ASP 47 HA 0.00 0.05 0.43 -0.75 4.63 4.36 170lA1 ASP 47 HB2 -0.00 0.11 0.20 -0.04 2.71 2.98 170lA1 ASP 47 HB3 -0.00 0.01 -0.10 -0.04 2.70 2.57 170lA1 LYS 48 H 0.00 0.60 -0.11 -0.55 8.42 8.36 170lA1 LYS 48 HA 0.00 -0.04 0.30 -0.75 4.32 3.83 170lA1 LYS 48 HB2 0.00 -0.10 0.02 -0.04 1.87 1.76 170lA1 LYS 48 HB3 0.01 0.26 0.12 -0.04 1.79 2.14 170lA1 LYS 48 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 170lA1 LYS 48 HG3 0.01 0.03 -0.40 -0.04 1.46 1.05 170lA1 LYS 48 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 170lA1 LYS 48 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 170lA1 LYS 48 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 170lA1 LYS 48 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 170lA1 ALA 49 H 0.02 0.58 -0.11 -0.55 8.40 8.34 170lA1 ALA 49 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 170lA1 ALA 49 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 170lA1 ILE 50 H 0.01 0.89 0.08 -0.55 8.25 8.67 170lA1 ILE 50 HA -0.01 -0.01 0.57 -0.75 4.18 3.97 170lA1 ILE 50 HB 0.01 0.17 0.04 -0.04 1.89 2.06 170lA1 ILE 50 HG12 -0.00 0.01 0.07 -0.04 1.49 1.53 170lA1 ILE 50 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 170lA1 ILE 50 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.70 170lA1 ILE 50 HD13 0.01 -0.05 -0.00 -0.04 0.88 0.79 170lA1 GLY 51 H 0.00 1.10 -0.16 -0.55 8.43 8.83 170lA1 GLY 51 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 170lA1 GLY 51 HA3 0.00 0.04 0.61 -0.51 4.01 4.15 170lA1 ARG 52 H 0.00 0.11 -0.38 -0.55 8.46 7.65 170lA1 ARG 52 HA 0.00 0.25 1.00 -0.75 4.34 4.84 170lA1 ARG 52 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 170lA1 ARG 52 HB3 0.00 0.04 -0.06 -0.04 1.80 1.74 170lA1 ARG 52 HG2 0.00 0.05 -0.07 -0.04 1.67 1.61 170lA1 ARG 52 HG3 0.00 -0.07 -0.16 -0.04 1.67 1.40 170lA1 ARG 52 HD2 0.00 0.12 -0.33 -0.04 3.22 2.97 170lA1 ARG 52 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 170lA1 ASN 53 H 0.00 0.17 0.09 -0.55 8.53 8.24 170lA1 ASN 53 HA 0.00 0.01 0.57 -0.75 4.76 4.59 170lA1 ASN 53 HB2 0.00 0.03 0.16 -0.04 2.88 3.03 170lA1 ASN 53 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 170lA1 ASN 53 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 170lA1 ASN 53 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 170lA1 SER 54 H 0.00 0.19 0.29 -0.55 8.46 8.39 170lA1 SER 54 HA 0.01 0.17 0.39 -0.75 4.49 4.31 170lA1 SER 54 HB2 0.01 0.06 -0.11 -0.04 3.95 3.87 170lA1 SER 54 HB3 0.01 0.15 0.05 -0.04 3.93 4.09 170lA1 ASN 55 H 0.00 0.06 0.04 -0.55 8.53 8.09 170lA1 ASN 55 HA -0.00 0.00 0.29 -0.75 4.76 4.30 170lA1 ASN 55 HB2 0.00 -0.00 -0.16 -0.04 2.88 2.68 170lA1 ASN 55 HB3 0.01 0.20 0.12 -0.04 2.79 3.07 170lA1 ASN 55 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 170lA1 ASN 55 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.69 170lA1 GLY 56 H 0.01 -0.02 -0.24 -0.55 8.43 7.63 170lA1 GLY 56 HA2 0.01 -0.05 0.26 -0.51 4.01 3.72 170lA1 GLY 56 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 170lA1 VAL 57 H 0.02 0.41 -0.36 -0.55 8.24 7.75 170lA1 VAL 57 HA 0.04 0.24 1.00 -0.75 4.13 4.66 170lA1 VAL 57 HB 0.04 0.02 0.17 -0.04 2.12 2.30 170lA1 VAL 57 HG13 0.02 0.01 -0.25 -0.04 0.97 0.72 170lA1 VAL 57 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 170lA1 ILE 58 H 0.04 0.63 0.27 -0.55 8.25 8.65 170lA1 ILE 58 HA 0.02 0.18 0.89 -0.75 4.18 4.52 170lA1 ILE 58 HB 0.03 -0.10 0.13 -0.04 1.89 1.90 170lA1 ILE 58 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 170lA1 ILE 58 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.06 170lA1 ILE 58 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 170lA1 ILE 58 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 170lA1 THR 59 H 0.02 0.13 0.20 -0.55 8.28 8.09 170lA1 THR 59 HA 0.02 0.26 0.85 -0.75 4.39 4.77 170lA1 THR 59 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 170lA1 THR 59 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 170lA1 LYS 60 H 0.01 0.25 0.17 -0.55 8.42 8.30 170lA1 LYS 60 HA 0.02 0.09 0.31 -0.75 4.32 3.98 170lA1 LYS 60 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 170lA1 LYS 60 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 170lA1 LYS 60 HG2 0.02 0.02 -0.15 -0.04 1.46 1.30 170lA1 LYS 60 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 170lA1 LYS 60 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 170lA1 LYS 60 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 170lA1 LYS 60 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 170lA1 LYS 60 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 170lA1 ASP 61 H 0.02 0.11 -0.15 -0.55 8.40 7.83 170lA1 ASP 61 HA 0.03 0.09 0.32 -0.75 4.63 4.32 170lA1 ASP 61 HB2 0.01 0.05 -0.03 -0.04 2.71 2.70 170lA1 ASP 61 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 170lA1 GLU 62 H 0.02 0.12 -0.32 -0.55 8.60 7.88 170lA1 GLU 62 HA 0.01 0.12 0.44 -0.75 4.29 4.11 170lA1 GLU 62 HB2 0.02 -0.02 0.22 -0.04 2.09 2.27 170lA1 GLU 62 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 170lA1 GLU 62 HG2 0.00 0.15 0.08 -0.04 2.34 2.53 170lA1 GLU 62 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 170lA1 ALA 63 H 0.03 0.49 -0.07 -0.55 8.40 8.31 170lA1 ALA 63 HA 0.04 -0.00 0.34 -0.75 4.34 3.97 170lA1 ALA 63 HB3 0.04 0.05 0.06 -0.04 1.41 1.51 170lA1 GLU 64 H 0.07 0.46 -0.32 -0.55 8.60 8.26 170lA1 GLU 64 HA 0.24 -0.01 0.40 -0.75 4.29 4.17 170lA1 GLU 64 HB2 0.07 0.04 0.12 -0.04 2.09 2.28 170lA1 GLU 64 HB3 0.07 0.06 -0.08 -0.04 1.99 2.00 170lA1 GLU 64 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 170lA1 GLU 64 HG3 0.22 -0.04 0.06 -0.04 2.34 2.54 170lA1 LYS 65 H 0.05 0.45 -0.23 -0.55 8.42 8.14 170lA1 LYS 65 HA 0.05 0.03 0.55 -0.75 4.32 4.19 170lA1 LYS 65 HB2 0.01 0.06 0.25 -0.04 1.87 2.15 170lA1 LYS 65 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 170lA1 LYS 65 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 170lA1 LYS 65 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 170lA1 LYS 65 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 170lA1 LYS 65 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 170lA1 LYS 65 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 170lA1 LYS 65 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 170lA1 LEU 66 H 0.04 0.53 -0.08 -0.55 8.37 8.31 170lA1 LEU 66 HA -0.05 0.07 0.45 -0.75 4.35 4.06 170lA1 LEU 66 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 170lA1 LEU 66 HB3 -0.41 -0.01 -0.01 -0.04 1.64 1.16 170lA1 LEU 66 HG -0.06 0.13 0.00 -0.04 1.64 1.67 170lA1 LEU 66 HD13 -0.13 -0.03 -0.16 -0.04 0.93 0.57 170lA1 LEU 66 HD23 -0.25 0.02 -0.09 -0.04 0.89 0.52 170lA1 PHE 67 H 0.25 0.68 0.03 -0.55 8.34 8.76 170lA1 PHE 67 HA 0.20 0.07 0.41 -0.75 4.62 4.54 170lA1 PHE 67 HB2 0.12 0.10 0.18 -0.04 3.15 3.50 170lA1 PHE 67 HB3 0.14 0.05 0.20 -0.04 3.06 3.41 170lA1 PHE 67 HD2 0.20 -0.00 0.04 -0.04 7.28 7.47 170lA1 PHE 67 HE2 -0.06 -0.00 -0.05 -0.04 7.38 7.23 170lA1 PHE 67 HZ -0.10 0.11 0.05 -0.04 7.32 7.34 170lA1 ASN 68 H 0.20 0.55 -0.21 -0.55 8.53 8.53 170lA1 ASN 68 HA 0.09 -0.07 0.29 -0.75 4.76 4.32 170lA1 ASN 68 HB2 0.05 0.11 0.10 -0.04 2.88 3.10 170lA1 ASN 68 HB3 0.07 -0.07 0.12 -0.04 2.79 2.87 170lA1 ASN 68 HD21 -0.07 -0.07 0.02 -0.04 7.03 6.87 170lA1 ASN 68 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 170lA1 GLN 69 H 0.08 0.44 -0.45 -0.55 8.47 7.98 170lA1 GLN 69 HA 0.03 0.08 0.80 -0.75 4.36 4.52 170lA1 GLN 69 HB2 0.03 0.02 0.00 -0.04 2.15 2.15 170lA1 GLN 69 HB3 0.02 -0.06 0.11 -0.04 2.02 2.04 170lA1 GLN 69 HG2 0.02 -0.09 0.02 -0.04 2.40 2.31 170lA1 GLN 69 HG3 0.03 0.40 0.28 -0.04 2.39 3.06 170lA1 GLN 69 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.84 170lA1 GLN 69 HE22 0.00 0.03 -0.15 -0.04 7.69 7.53 170lA1 ASP 70 H 0.12 0.86 0.16 -0.55 8.40 8.99 170lA1 ASP 70 HA 0.03 0.00 0.54 -0.75 4.63 4.45 170lA1 ASP 70 HB2 0.31 0.06 0.20 -0.04 2.71 3.24 170lA1 ASP 70 HB3 -0.13 -0.02 0.07 -0.04 2.70 2.59 170lA1 VAL 71 H 0.08 0.83 0.01 -0.55 8.24 8.61 170lA1 VAL 71 HA 0.11 0.00 0.27 -0.75 4.13 3.76 170lA1 VAL 71 HB -0.30 0.07 0.02 -0.04 2.12 1.87 170lA1 VAL 71 HG13 -0.41 -0.03 -0.18 -0.04 0.97 0.30 170lA1 VAL 71 HG23 -0.74 0.03 -0.05 -0.04 0.95 0.15 170lA1 ASP 72 H 0.01 0.43 -0.33 -0.55 8.40 7.95 170lA1 ASP 72 HA -0.00 -0.05 0.40 -0.75 4.63 4.23 170lA1 ASP 72 HB2 0.03 0.09 0.20 -0.04 2.71 2.99 170lA1 ASP 72 HB3 0.02 0.09 0.16 -0.04 2.70 2.93 170lA1 ALA 73 H 0.01 0.83 -0.17 -0.55 8.40 8.52 170lA1 ALA 73 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 170lA1 ALA 73 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 170lA1 ALA 74 H 0.01 0.62 -0.19 -0.55 8.40 8.30 170lA1 ALA 74 HA -0.02 -0.03 0.51 -0.75 4.34 4.05 170lA1 ALA 74 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 170lA1 VAL 75 H -0.03 0.55 0.03 -0.55 8.24 8.24 170lA1 VAL 75 HA -0.13 -0.04 0.34 -0.75 4.13 3.55 170lA1 VAL 75 HB -0.04 0.10 0.14 -0.04 2.12 2.27 170lA1 VAL 75 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 170lA1 VAL 75 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 170lA1 ARG 76 H -0.04 0.64 -0.27 -0.55 8.46 8.24 170lA1 ARG 76 HA -0.05 -0.03 0.32 -0.75 4.34 3.82 170lA1 ARG 76 HB2 -0.02 0.12 0.11 -0.04 1.90 2.06 170lA1 ARG 76 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 170lA1 ARG 76 HG2 -0.02 -0.04 0.00 -0.04 1.67 1.57 170lA1 ARG 76 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 170lA1 ARG 76 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 170lA1 ARG 76 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 170lA1 GLY 77 H -0.04 0.66 -0.04 -0.55 8.43 8.47 170lA1 GLY 77 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.80 170lA1 GLY 77 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.81 170lA1 ILE 78 H -0.08 0.66 -0.07 -0.55 8.25 8.21 170lA1 ILE 78 HA -0.04 -0.09 0.41 -0.75 4.18 3.70 170lA1 ILE 78 HB -0.28 0.18 0.13 -0.04 1.89 1.88 170lA1 ILE 78 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 170lA1 ILE 78 HG13 -0.05 -0.00 0.02 -0.04 1.21 1.14 170lA1 ILE 78 HG23 -0.17 -0.03 -0.31 -0.04 0.93 0.38 170lA1 ILE 78 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 170lA1 LEU 79 H -0.16 0.59 -0.05 -0.55 8.37 8.20 170lA1 LEU 79 HA -0.09 -0.02 0.40 -0.75 4.35 3.89 170lA1 LEU 79 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 170lA1 LEU 79 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.61 170lA1 LEU 79 HG -0.36 -0.03 0.03 -0.04 1.64 1.24 170lA1 LEU 79 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 170lA1 LEU 79 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 170lA1 ARG 80 H -0.04 0.37 -0.65 -0.55 8.46 7.58 170lA1 ARG 80 HA -0.01 0.10 0.67 -0.75 4.34 4.34 170lA1 ARG 80 HB2 -0.02 0.11 0.06 -0.04 1.90 2.01 170lA1 ARG 80 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.73 170lA1 ARG 80 HG2 -0.01 -0.05 -0.06 -0.04 1.67 1.50 170lA1 ARG 80 HG3 -0.03 0.30 -0.01 -0.04 1.67 1.89 170lA1 ARG 80 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 170lA1 ARG 80 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.07 170lA1 ASN 81 H -0.02 0.52 -0.01 -0.55 8.53 8.48 170lA1 ASN 81 HA 0.00 0.09 0.92 -0.75 4.76 5.02 170lA1 ASN 81 HB2 0.00 0.13 0.11 -0.04 2.88 3.07 170lA1 ASN 81 HB3 0.00 -0.02 0.26 -0.04 2.79 3.00 170lA1 ASN 81 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 170lA1 ASN 81 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 170lA1 ALA 82 H 0.01 0.19 0.18 -0.55 8.40 8.24 170lA1 ALA 82 HA 0.02 0.15 0.35 -0.75 4.34 4.10 170lA1 ALA 82 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 170lA1 LYS 83 H 0.02 -0.00 -0.24 -0.55 8.42 7.65 170lA1 LYS 83 HA 0.03 0.19 0.63 -0.75 4.32 4.41 170lA1 LYS 83 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 170lA1 LYS 83 HB3 0.04 0.05 -0.05 -0.04 1.79 1.79 170lA1 LYS 83 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 170lA1 LYS 83 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 170lA1 LYS 83 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 170lA1 LYS 83 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 170lA1 LYS 83 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 170lA1 LYS 83 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 170lA1 LEU 84 H 0.03 0.07 -0.14 -0.55 8.37 7.78 170lA1 LEU 84 HA 0.06 0.12 0.63 -0.75 4.35 4.40 170lA1 LEU 84 HB2 0.02 0.16 0.18 -0.04 1.64 1.96 170lA1 LEU 84 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 170lA1 LEU 84 HG 0.04 -0.10 -0.04 -0.04 1.64 1.50 170lA1 LEU 84 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 170lA1 LEU 84 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 170lA1 LYS 85 H 0.03 0.57 0.09 -0.55 8.42 8.56 170lA1 LYS 85 HA 0.06 -0.05 0.27 -0.75 4.32 3.85 170lA1 LYS 85 HB2 0.01 0.17 0.08 -0.04 1.87 2.10 170lA1 LYS 85 HB3 0.03 0.03 0.06 -0.04 1.79 1.88 170lA1 LYS 85 HG2 0.07 -0.05 -0.34 -0.04 1.46 1.10 170lA1 LYS 85 HG3 0.06 -0.10 -0.01 -0.04 1.46 1.37 170lA1 LYS 85 HD2 0.01 0.33 0.08 -0.04 1.69 2.07 170lA1 LYS 85 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 170lA1 LYS 85 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.91 170lA1 LYS 85 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 170lA1 PRO 86 HA 0.06 0.03 0.27 -0.51 4.44 4.29 170lA1 PRO 86 HB2 0.03 0.04 -0.18 -0.04 2.28 2.13 170lA1 PRO 86 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 170lA1 PRO 86 HG2 0.03 0.09 -0.08 -0.04 2.03 2.03 170lA1 PRO 86 HG3 0.03 0.11 0.04 -0.04 2.03 2.17 170lA1 PRO 86 HD2 0.05 -0.07 -1.27 -0.04 3.68 2.35 170lA1 PRO 86 HD3 0.04 0.20 -0.15 -0.04 3.65 3.70 170lA1 VAL 87 H 0.08 0.24 -0.54 -0.55 8.24 7.47 170lA1 VAL 87 HA 0.05 0.07 0.49 -0.75 4.13 3.99 170lA1 VAL 87 HB 0.10 0.05 0.16 -0.04 2.12 2.39 170lA1 VAL 87 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 170lA1 VAL 87 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 170lA1 TYR 88 H 0.21 0.78 0.07 -0.55 8.29 8.80 170lA1 TYR 88 HA 0.06 -0.07 0.36 -0.75 4.56 4.16 170lA1 TYR 88 HB2 0.04 -0.08 0.00 -0.04 3.06 2.98 170lA1 TYR 88 HB3 0.03 0.22 0.15 -0.04 2.98 3.34 170lA1 TYR 88 HD2 0.03 0.02 -0.14 -0.04 7.15 7.02 170lA1 TYR 88 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 170lA1 ASP 89 H 0.20 0.80 -0.19 -0.55 8.40 8.67 170lA1 ASP 89 HA 0.05 -0.02 0.34 -0.75 4.63 4.25 170lA1 ASP 89 HB2 0.10 0.08 -0.03 -0.04 2.71 2.82 170lA1 ASP 89 HB3 0.06 -0.04 -0.05 -0.04 2.70 2.63 170lA1 SER 90 H 0.03 0.45 -0.56 -0.55 8.46 7.84 170lA1 SER 90 HA 0.02 0.10 0.93 -0.75 4.49 4.79 170lA1 SER 90 HB2 0.03 -0.07 0.21 -0.04 3.95 4.07 170lA1 SER 90 HB3 0.03 0.10 0.15 -0.04 3.93 4.17 170lA1 LEU 91 H -0.06 0.37 -0.17 -0.55 8.37 7.96 170lA1 LEU 91 HA 0.11 0.10 0.82 -0.75 4.35 4.62 170lA1 LEU 91 HB2 -0.14 0.14 0.08 -0.04 1.64 1.68 170lA1 LEU 91 HB3 -0.02 -0.19 -0.07 -0.04 1.64 1.32 170lA1 LEU 91 HG 0.08 0.35 -0.11 -0.04 1.64 1.93 170lA1 LEU 91 HD13 0.16 -0.06 -0.21 -0.04 0.93 0.79 170lA1 LEU 91 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.03 170lA1 ASP 92 H -0.00 0.10 0.18 -0.55 8.40 8.13 170lA1 ASP 92 HA -0.04 0.18 0.48 -0.75 4.63 4.49 170lA1 ASP 92 HB2 -0.06 -0.04 0.22 -0.04 2.71 2.78 170lA1 ASP 92 HB3 -0.03 0.14 0.19 -0.04 2.70 2.96 170lA1 ALA 93 H -0.05 0.18 0.18 -0.55 8.40 8.16 170lA1 ALA 93 HA -0.08 0.16 0.33 -0.75 4.34 4.00 170lA1 ALA 93 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 170lA1 VAL 94 H -0.16 0.12 -0.21 -0.55 8.24 7.44 170lA1 VAL 94 HA -0.34 0.09 0.48 -0.75 4.13 3.61 170lA1 VAL 94 HB -0.44 0.06 -0.08 -0.04 2.12 1.62 170lA1 VAL 94 HG13 -1.39 -0.02 -0.30 -0.04 0.97 -0.78 170lA1 VAL 94 HG23 -0.17 0.03 -0.01 -0.04 0.95 0.76 170lA1 ARG 95 H -0.26 0.12 -0.20 -0.55 8.46 7.57 170lA1 ARG 95 HA -0.39 0.04 0.31 -0.75 4.34 3.55 170lA1 ARG 95 HB2 -0.09 0.05 0.05 -0.04 1.90 1.88 170lA1 ARG 95 HB3 0.09 0.01 0.04 -0.04 1.80 1.89 170lA1 ARG 95 HG2 -0.40 0.05 0.01 -0.04 1.67 1.29 170lA1 ARG 95 HG3 -0.36 -0.09 0.08 -0.04 1.67 1.26 170lA1 ARG 95 HD2 -0.86 -0.02 0.08 -0.04 3.22 2.37 170lA1 ARG 95 HD3 -0.42 -0.04 0.07 -0.04 3.22 2.78 170lA1 ARG 96 H -0.15 0.49 -0.40 -0.55 8.46 7.85 170lA1 ARG 96 HA -0.06 0.04 0.31 -0.75 4.34 3.88 170lA1 ARG 96 HB2 -0.09 0.06 0.02 -0.04 1.90 1.85 170lA1 ARG 96 HB3 -0.20 -0.07 -0.00 -0.04 1.80 1.49 170lA1 ARG 96 HG2 -0.54 0.09 0.02 -0.04 1.67 1.20 170lA1 ARG 96 HG3 -0.22 0.55 -0.15 -0.04 1.67 1.81 170lA1 ARG 96 HD2 -0.19 -0.14 -0.21 -0.04 3.22 2.63 170lA1 ARG 96 HD3 -0.38 -0.13 -0.05 -0.04 3.22 2.62 170lA1 SER 97 H -0.10 0.39 -0.40 -0.55 8.46 7.81 170lA1 SER 97 HA 0.03 0.00 0.44 -0.75 4.49 4.20 170lA1 SER 97 HB2 -0.17 0.18 0.06 -0.04 3.95 3.98 170lA1 SER 97 HB3 0.12 -0.10 -0.04 -0.04 3.93 3.87 170lA1 ALA 98 H -0.35 0.36 -0.21 -0.55 8.40 7.64 170lA1 ALA 98 HA -0.30 -0.01 0.35 -0.75 4.34 3.63 170lA1 ALA 98 HB3 -1.36 0.05 0.04 -0.04 1.41 0.11 170lA1 LEU 99 H 0.02 0.55 -0.27 -0.55 8.37 8.13 170lA1 LEU 99 HA 0.34 -0.00 0.25 -0.75 4.35 4.19 170lA1 LEU 99 HB2 0.29 0.06 0.04 -0.04 1.64 1.98 170lA1 LEU 99 HB3 0.24 0.13 0.07 -0.04 1.64 2.04 170lA1 LEU 99 HG 0.14 -0.06 -0.16 -0.04 1.64 1.52 170lA1 LEU 99 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 170lA1 LEU 99 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 170lA1 ILE 100 H 0.08 0.55 -0.27 -0.55 8.25 8.05 170lA1 ILE 100 HA 0.06 -0.03 0.35 -0.75 4.18 3.81 170lA1 ILE 100 HB 0.02 0.13 0.17 -0.04 1.89 2.16 170lA1 ILE 100 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.44 170lA1 ILE 100 HG13 0.19 0.59 0.13 -0.04 1.21 2.07 170lA1 ILE 100 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.70 170lA1 ILE 100 HD13 0.10 -0.04 -0.06 -0.04 0.88 0.84 170lA1 ASN 101 H -0.03 1.08 0.01 -0.55 8.53 9.04 170lA1 ASN 101 HA -0.07 -0.03 0.40 -0.75 4.76 4.31 170lA1 ASN 101 HB2 -0.08 -0.02 0.00 -0.04 2.88 2.74 170lA1 ASN 101 HB3 -0.07 0.12 0.10 -0.04 2.79 2.89 170lA1 ASN 101 HD21 0.00 0.01 -0.13 -0.04 7.03 6.87 170lA1 ASN 101 HD22 -0.06 -0.04 -0.13 -0.04 7.74 7.46 170lA1 MET 102 H 0.01 0.61 -0.42 -0.55 8.47 8.12 170lA1 MET 102 HA -0.12 -0.01 0.32 -0.75 4.52 3.96 170lA1 MET 102 HB2 -0.02 0.18 0.13 -0.04 2.15 2.40 170lA1 MET 102 HB3 -0.17 -0.12 -0.07 -0.04 2.03 1.64 170lA1 MET 102 HG2 0.04 -0.07 -0.05 -0.04 2.63 2.50 170lA1 MET 102 HG3 0.18 0.17 -0.04 -0.04 2.56 2.83 170lA1 MET 102 HE3 -0.34 -0.02 -0.07 -0.04 2.10 1.62 170lA1 VAL 103 H 0.02 0.64 0.04 -0.55 8.24 8.39 170lA1 VAL 103 HA -0.01 -0.08 0.30 -0.75 4.13 3.58 170lA1 VAL 103 HB 0.04 0.09 0.08 -0.04 2.12 2.29 170lA1 VAL 103 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.77 170lA1 VAL 103 HG23 0.02 0.10 -0.01 -0.04 0.95 1.02 170lA1 PHE 104 H 0.16 0.87 -0.21 -0.55 8.34 8.61 170lA1 PHE 104 HA -0.02 -0.02 0.42 -0.75 4.62 4.25 170lA1 PHE 104 HB2 -0.02 -0.06 0.04 -0.04 3.15 3.06 170lA1 PHE 104 HB3 -0.02 0.16 0.07 -0.04 3.06 3.22 170lA1 PHE 104 HD2 0.01 -0.00 -0.30 -0.04 7.28 6.94 170lA1 PHE 104 HE2 0.14 -0.05 -0.04 -0.04 7.38 7.40 170lA1 PHE 104 HZ 0.16 0.24 0.02 -0.04 7.32 7.70 170lA1 GLN 105 H 0.06 0.31 -0.55 -0.55 8.47 7.74 170lA1 GLN 105 HA 0.09 0.15 0.70 -0.75 4.36 4.55 170lA1 GLN 105 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 170lA1 GLN 105 HB3 -0.19 0.09 0.15 -0.04 2.02 2.02 170lA1 GLN 105 HG2 -0.78 -0.02 -0.46 -0.04 2.40 1.10 170lA1 GLN 105 HG3 -0.13 -0.04 -0.04 -0.04 2.39 2.15 170lA1 GLN 105 HE21 0.11 -0.04 -0.07 -0.04 6.97 6.93 170lA1 GLN 105 HE22 0.09 -0.02 -0.06 -0.04 7.69 7.67 170lA1 MET 106 H -0.18 0.49 0.16 -0.55 8.47 8.39 170lA1 MET 106 HA -0.02 0.20 0.95 -0.75 4.52 4.89 170lA1 MET 106 HB2 0.06 -0.11 -0.05 -0.04 2.15 2.02 170lA1 MET 106 HB3 -0.25 -0.03 0.05 -0.04 2.03 1.76 170lA1 MET 106 HG2 -0.68 -0.03 -0.01 -0.04 2.63 1.87 170lA1 MET 106 HG3 -0.24 0.12 -0.03 -0.04 2.56 2.37 170lA1 MET 106 HE3 -0.98 -0.00 -0.07 -0.04 2.10 1.00 170lA1 GLY 107 H -0.04 0.32 0.01 -0.55 8.43 8.18 170lA1 GLY 107 HA2 -0.02 0.19 0.41 -0.51 4.01 4.08 170lA1 GLY 107 HA3 0.02 0.11 0.61 -0.51 4.01 4.24 170lA1 GLU 108 H 0.00 0.24 0.13 -0.55 8.60 8.42 170lA1 GLU 108 HA 0.02 0.05 0.31 -0.75 4.29 3.92 170lA1 GLU 108 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 170lA1 GLU 108 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 170lA1 GLU 108 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 170lA1 GLU 108 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.21 170lA1 THR 109 H 0.04 0.09 -0.26 -0.55 8.28 7.59 170lA1 THR 109 HA 0.06 0.07 0.39 -0.75 4.39 4.15 170lA1 THR 109 HB 0.06 0.06 -0.03 -0.04 4.32 4.37 170lA1 THR 109 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 170lA1 GLY 110 H 0.11 0.19 -0.15 -0.55 8.43 8.04 170lA1 GLY 110 HA2 0.22 -0.00 0.28 -0.51 4.01 4.00 170lA1 GLY 110 HA3 0.25 0.11 0.23 -0.51 4.01 4.09 170lA1 VAL 111 H 0.11 0.61 -0.31 -0.55 8.24 8.10 170lA1 VAL 111 HA 0.19 -0.01 0.32 -0.75 4.13 3.87 170lA1 VAL 111 HB 0.04 0.07 -0.07 -0.04 2.12 2.11 170lA1 VAL 111 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 170lA1 VAL 111 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 170lA1 ALA 112 H 0.11 0.63 -0.20 -0.55 8.40 8.40 170lA1 ALA 112 HA 0.10 0.03 0.44 -0.75 4.34 4.16 170lA1 ALA 112 HB3 0.06 -0.03 0.10 -0.04 1.41 1.51 170lA1 GLY 113 H 0.23 0.48 -0.73 -0.55 8.43 7.86 170lA1 GLY 113 HA2 0.05 0.04 0.57 -0.51 4.01 4.16 170lA1 GLY 113 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 170lA1 PHE 114 H 0.45 0.55 -0.25 -0.55 8.34 8.54 170lA1 PHE 114 HA 0.04 0.12 0.64 -0.75 4.62 4.66 170lA1 PHE 114 HB2 0.02 0.15 0.18 -0.04 3.15 3.46 170lA1 PHE 114 HB3 0.01 -0.16 0.14 -0.04 3.06 3.01 170lA1 PHE 114 HD2 0.06 0.05 0.01 -0.04 7.28 7.36 170lA1 PHE 114 HE2 0.19 0.02 -0.09 -0.04 7.38 7.45 170lA1 PHE 114 HZ 0.45 -0.09 -0.04 -0.04 7.32 7.61 170lA1 THR 115 H 0.05 0.52 -0.51 -0.55 8.28 7.79 170lA1 THR 115 HA 0.06 0.11 0.20 -0.75 4.39 4.00 170lA1 THR 115 HB 0.01 -0.10 0.12 -0.04 4.32 4.30 170lA1 THR 115 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 170lA1 ASN 116 H 0.02 0.15 -0.02 -0.55 8.53 8.14 170lA1 ASN 116 HA 0.00 0.07 0.39 -0.75 4.76 4.47 170lA1 ASN 116 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 170lA1 ASN 116 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 170lA1 ASN 116 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 170lA1 ASN 116 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 170lA1 SER 117 H 0.08 0.07 -0.31 -0.55 8.46 7.75 170lA1 SER 117 HA 0.00 -0.02 0.28 -0.75 4.49 4.00 170lA1 SER 117 HB2 0.10 0.13 0.05 -0.04 3.95 4.18 170lA1 SER 117 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 170lA1 LEU 118 H 0.06 0.78 -0.15 -0.55 8.37 8.51 170lA1 LEU 118 HA -0.02 -0.07 0.26 -0.75 4.35 3.77 170lA1 LEU 118 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 170lA1 LEU 118 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 170lA1 LEU 118 HG 0.08 0.19 0.01 -0.04 1.64 1.88 170lA1 LEU 118 HD13 0.08 0.03 -0.16 -0.04 0.93 0.83 170lA1 LEU 118 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 170lA1 ARG 119 H 0.00 0.53 -0.05 -0.55 8.46 8.38 170lA1 ARG 119 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 170lA1 ARG 119 HB2 -0.02 0.11 0.24 -0.04 1.90 2.19 170lA1 ARG 119 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 170lA1 ARG 119 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 170lA1 ARG 119 HG3 0.00 0.14 -0.00 -0.04 1.67 1.77 170lA1 ARG 119 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 170lA1 ARG 119 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 170lA1 MET 120 H -0.04 0.75 0.01 -0.55 8.47 8.65 170lA1 MET 120 HA -0.10 -0.03 0.33 -0.75 4.52 3.96 170lA1 MET 120 HB2 -0.05 0.10 0.09 -0.04 2.15 2.24 170lA1 MET 120 HB3 -0.09 -0.05 -0.06 -0.04 2.03 1.79 170lA1 MET 120 HG2 -0.05 -0.03 -0.03 -0.04 2.63 2.48 170lA1 MET 120 HG3 -0.03 0.12 -0.12 -0.04 2.56 2.49 170lA1 MET 120 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.92 170lA1 LEU 121 H -0.07 0.76 -0.16 -0.55 8.37 8.35 170lA1 LEU 121 HA -0.10 -0.11 0.26 -0.75 4.35 3.65 170lA1 LEU 121 HB2 -0.03 0.29 0.15 -0.04 1.64 2.01 170lA1 LEU 121 HB3 0.09 -0.02 -0.17 -0.04 1.64 1.49 170lA1 LEU 121 HG -0.13 0.00 -0.07 -0.04 1.64 1.41 170lA1 LEU 121 HD13 -0.42 -0.02 -0.13 -0.04 0.93 0.32 170lA1 LEU 121 HD23 0.26 -0.03 -0.08 -0.04 0.89 0.99 170lA1 GLN 122 H -0.04 0.78 0.05 -0.55 8.47 8.71 170lA1 GLN 122 HA 0.00 0.02 0.45 -0.75 4.36 4.08 170lA1 GLN 122 HB2 0.00 -0.08 0.09 -0.04 2.15 2.12 170lA1 GLN 122 HB3 -0.04 0.13 0.20 -0.04 2.02 2.27 170lA1 GLN 122 HG2 -0.04 -0.03 -0.24 -0.04 2.40 2.06 170lA1 GLN 122 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 170lA1 GLN 122 HE21 0.01 -0.06 -0.11 -0.04 6.97 6.78 170lA1 GLN 122 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 170lA1 GLN 123 H -0.14 0.63 -0.41 -0.55 8.47 8.00 170lA1 GLN 123 HA -0.14 0.09 0.63 -0.75 4.36 4.19 170lA1 GLN 123 HB2 -0.16 0.02 0.09 -0.04 2.15 2.06 170lA1 GLN 123 HB3 -0.14 -0.10 0.18 -0.04 2.02 1.92 170lA1 GLN 123 HG2 -0.07 -0.03 -0.02 -0.04 2.40 2.24 170lA1 GLN 123 HG3 -0.07 0.11 -0.03 -0.04 2.39 2.35 170lA1 GLN 123 HE21 -0.04 -0.06 -0.05 -0.04 6.97 6.78 170lA1 GLN 123 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.57 170lA1 LYS 124 H -0.54 0.84 -0.35 -0.55 8.42 7.81 170lA1 LYS 124 HA -2.21 0.02 0.37 -0.75 4.32 1.74 170lA1 LYS 124 HB2 -0.43 -0.01 0.21 -0.04 1.87 1.60 170lA1 LYS 124 HB3 -0.57 -0.08 0.19 -0.04 1.79 1.30 170lA1 LYS 124 HG2 -0.24 -0.04 -0.59 -0.04 1.46 0.55 170lA1 LYS 124 HG3 -0.13 -0.06 -0.08 -0.04 1.46 1.15 170lA1 LYS 124 HD2 0.09 -0.10 0.06 -0.04 1.69 1.69 170lA1 LYS 124 HD3 0.07 -0.03 0.09 -0.04 1.68 1.76 170lA1 LYS 124 HE2 -0.05 0.04 0.11 -0.04 2.99 3.05 170lA1 LYS 124 HE3 0.05 -0.08 0.11 -0.04 2.99 3.02 170lA1 ARG 125 H -0.52 0.66 -0.29 -0.55 8.46 7.76 170lA1 ARG 125 HA -0.33 0.19 0.86 -0.75 4.34 4.31 170lA1 ARG 125 HB2 -0.18 0.03 0.10 -0.04 1.90 1.81 170lA1 ARG 125 HB3 -0.12 -0.19 0.14 -0.04 1.80 1.59 170lA1 ARG 125 HG2 -0.12 -0.07 0.01 -0.04 1.67 1.45 170lA1 ARG 125 HG3 -0.21 0.17 -0.17 -0.04 1.67 1.41 170lA1 ARG 125 HD2 -0.14 0.14 -0.01 -0.04 3.22 3.17 170lA1 ARG 125 HD3 -0.13 -0.03 0.00 -0.04 3.22 3.02 170lA1 TRP 126 H -0.71 0.52 -0.38 -0.55 7.97 6.86 170lA1 TRP 126 HA -0.01 0.03 0.18 -0.75 4.62 4.06 170lA1 TRP 126 HB2 0.00 -0.05 0.11 -0.04 3.23 3.26 170lA1 TRP 126 HB3 0.02 0.10 0.06 -0.04 3.23 3.37 170lA1 TRP 126 HD1 -0.00 -0.05 0.10 -0.04 7.22 7.23 170lA1 TRP 126 HE1 -0.01 -0.03 0.09 -0.04 10.20 10.21 170lA1 TRP 126 HE3 0.00 -0.12 -0.10 -0.04 7.59 7.33 170lA1 TRP 126 HZ2 -0.01 -0.00 0.09 -0.04 7.44 7.48 170lA1 TRP 126 HZ3 0.01 -0.08 -0.01 -0.04 7.13 7.02 170lA1 TRP 126 HH2 -0.00 0.03 0.06 -0.04 7.19 7.24 170lA1 ASP 127 H 0.14 0.17 -0.10 -0.55 8.40 8.06 170lA1 ASP 127 HA 0.12 0.11 0.48 -0.75 4.63 4.59 170lA1 ASP 127 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 170lA1 ASP 127 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 170lA1 GLU 128 H 0.02 0.16 -0.20 -0.55 8.60 8.03 170lA1 GLU 128 HA 0.01 0.02 0.31 -0.75 4.29 3.88 170lA1 GLU 128 HB2 -0.03 0.16 0.09 -0.04 2.09 2.27 170lA1 GLU 128 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.91 170lA1 GLU 128 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 170lA1 GLU 128 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.23 170lA1 ALA 129 H 0.03 0.53 -0.31 -0.55 8.40 8.11 170lA1 ALA 129 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 170lA1 ALA 129 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 170lA1 ALA 130 H 0.10 0.76 -0.03 -0.55 8.40 8.69 170lA1 ALA 130 HA 0.10 -0.06 0.35 -0.75 4.34 3.98 170lA1 ALA 130 HB3 0.09 0.03 0.11 -0.04 1.41 1.61 170lA1 VAL 131 H 0.04 0.62 -0.40 -0.55 8.24 7.96 170lA1 VAL 131 HA -0.00 0.01 0.42 -0.75 4.13 3.81 170lA1 VAL 131 HB 0.01 0.10 0.18 -0.04 2.12 2.37 170lA1 VAL 131 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 170lA1 VAL 131 HG23 0.01 0.01 -0.04 -0.04 0.95 0.90 170lA1 ASN 132 H 0.02 0.60 0.12 -0.55 8.53 8.72 170lA1 ASN 132 HA 0.02 -0.02 0.36 -0.75 4.76 4.37 170lA1 ASN 132 HB2 0.03 0.24 0.25 -0.04 2.88 3.37 170lA1 ASN 132 HB3 0.08 -0.08 -0.02 -0.04 2.79 2.72 170lA1 ASN 132 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 170lA1 ASN 132 HD22 0.04 0.00 0.06 -0.04 7.74 7.80 170lA1 LEU 133 H 0.07 0.67 -0.26 -0.55 8.37 8.31 170lA1 LEU 133 HA 0.27 -0.05 0.41 -0.75 4.35 4.23 170lA1 LEU 133 HB2 0.10 0.18 0.05 -0.04 1.64 1.93 170lA1 LEU 133 HB3 0.14 -0.07 -0.05 -0.04 1.64 1.63 170lA1 LEU 133 HG 0.03 0.02 -0.03 -0.04 1.64 1.61 170lA1 LEU 133 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 170lA1 LEU 133 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 170lA1 ALA 134 H 0.03 0.49 -0.14 -0.55 8.40 8.23 170lA1 ALA 134 HA -0.15 -0.07 0.34 -0.75 4.34 3.71 170lA1 ALA 134 HB3 -0.34 0.04 0.14 -0.04 1.41 1.21 170lA1 LYS 135 H 0.01 0.44 -0.84 -0.55 8.42 7.47 170lA1 LYS 135 HA -0.08 0.15 0.65 -0.75 4.32 4.28 170lA1 LYS 135 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 170lA1 LYS 135 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 170lA1 LYS 135 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.25 170lA1 LYS 135 HG3 -0.00 0.20 0.07 -0.04 1.46 1.68 170lA1 LYS 135 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 170lA1 LYS 135 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 170lA1 LYS 135 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 170lA1 LYS 135 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 170lA1 SER 136 H 0.18 0.70 -0.11 -0.55 8.46 8.68 170lA1 SER 136 HA 0.08 0.08 0.58 -0.75 4.49 4.47 170lA1 SER 136 HB2 0.43 -0.05 0.11 -0.04 3.95 4.40 170lA1 SER 136 HB3 0.48 0.24 0.20 -0.04 3.93 4.80 170lA1 ARG 137 H -0.00 0.15 0.17 -0.55 8.46 8.22 170lA1 ARG 137 HA -0.01 0.13 0.36 -0.75 4.34 4.06 170lA1 ARG 137 HB2 -0.15 0.07 0.13 -0.04 1.90 1.90 170lA1 ARG 137 HB3 -0.35 -0.07 0.15 -0.04 1.80 1.50 170lA1 ARG 137 HG2 -0.27 -0.03 -0.38 -0.04 1.67 0.94 170lA1 ARG 137 HG3 -0.21 0.05 -0.03 -0.04 1.67 1.44 170lA1 ARG 137 HD2 -0.90 -0.01 -0.14 -0.04 3.22 2.12 170lA1 ARG 137 HD3 -0.40 0.05 -0.05 -0.04 3.22 2.78 170lA1 TRP 138 H -0.06 0.09 -0.16 -0.55 7.97 7.29 170lA1 TRP 138 HA 0.10 0.06 0.27 -0.75 4.62 4.29 170lA1 TRP 138 HB2 0.20 0.00 -0.03 -0.04 3.23 3.36 170lA1 TRP 138 HB3 0.12 0.02 -0.10 -0.04 3.23 3.23 170lA1 TRP 138 HD1 0.42 -0.00 -0.01 -0.04 7.22 7.59 170lA1 TRP 138 HE1 0.24 0.02 -0.03 -0.04 10.20 10.40 170lA1 TRP 138 HE3 0.08 -0.04 -0.05 -0.04 7.59 7.54 170lA1 TRP 138 HZ2 0.12 0.02 0.02 -0.04 7.44 7.56 170lA1 TRP 138 HZ3 0.07 -0.02 -0.07 -0.04 7.13 7.07 170lA1 TRP 138 HH2 0.10 0.05 -0.01 -0.04 7.19 7.29 170lA1 TYR 139 H 0.46 0.19 -0.51 -0.55 8.29 7.88 170lA1 TYR 139 HA 0.17 -0.10 0.18 -0.75 4.56 4.06 170lA1 TYR 139 HB2 0.17 -0.07 0.01 -0.04 3.06 3.13 170lA1 TYR 139 HB3 0.12 0.36 -0.00 -0.04 2.98 3.42 170lA1 TYR 139 HD2 0.08 -0.02 -0.23 -0.04 7.15 6.94 170lA1 TYR 139 HE2 0.05 -0.03 -0.04 -0.04 6.85 6.79 170lA1 ASN 140 H 0.21 0.48 -0.27 -0.55 8.53 8.41 170lA1 ASN 140 HA 0.09 0.07 0.67 -0.75 4.76 4.83 170lA1 ASN 140 HB2 0.06 0.01 0.08 -0.04 2.88 2.98 170lA1 ASN 140 HB3 0.07 -0.06 0.13 -0.04 2.79 2.89 170lA1 ASN 140 HD21 0.15 0.01 -0.03 -0.04 7.03 7.12 170lA1 ASN 140 HD22 0.15 -0.04 0.02 -0.04 7.74 7.83 170lA1 GLN 141 H 0.09 0.45 -0.24 -0.55 8.47 8.22 170lA1 GLN 141 HA 0.01 0.17 0.89 -0.75 4.36 4.67 170lA1 GLN 141 HB2 0.09 -0.06 0.01 -0.04 2.15 2.15 170lA1 GLN 141 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 170lA1 GLN 141 HG2 -0.05 -0.00 -0.24 -0.04 2.40 2.06 170lA1 GLN 141 HG3 -0.14 0.05 -0.33 -0.04 2.39 1.93 170lA1 GLN 141 HE21 -0.16 0.01 -0.04 -0.04 6.97 6.74 170lA1 GLN 141 HE22 -0.11 0.00 -0.07 -0.04 7.69 7.47 170lA1 THR 142 H 0.10 0.65 0.02 -0.55 8.28 8.51 170lA1 THR 142 HA 0.04 0.17 0.73 -0.75 4.39 4.58 170lA1 THR 142 HB 0.16 -0.05 0.05 -0.04 4.32 4.45 170lA1 THR 142 HG23 0.06 -0.07 0.12 -0.04 1.22 1.29 170lA1 PRO 143 HA -0.58 0.13 0.45 -0.51 4.44 3.93 170lA1 PRO 143 HB2 -0.19 -0.02 -0.04 -0.04 2.28 1.99 170lA1 PRO 143 HB3 -0.30 0.16 0.15 -0.04 2.02 1.99 170lA1 PRO 143 HG2 -0.07 -0.03 0.00 -0.04 2.03 1.89 170lA1 PRO 143 HG3 -0.07 0.16 -0.02 -0.04 2.03 2.06 170lA1 PRO 143 HD2 -0.03 0.01 -0.18 -0.04 3.68 3.44 170lA1 PRO 143 HD3 -0.03 0.33 -0.52 -0.04 3.65 3.39 170lA1 ASN 144 H -0.07 0.14 -0.32 -0.55 8.53 7.73 170lA1 ASN 144 HA -0.06 0.06 0.40 -0.75 4.76 4.40 170lA1 ASN 144 HB2 -0.02 -0.00 0.08 -0.04 2.88 2.89 170lA1 ASN 144 HB3 -0.03 0.06 -0.03 -0.04 2.79 2.74 170lA1 ASN 144 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 170lA1 ASN 144 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 170lA1 ARG 145 H -0.01 0.17 -0.07 -0.55 8.46 8.00 170lA1 ARG 145 HA -0.01 0.05 0.54 -0.75 4.34 4.17 170lA1 ARG 145 HB2 0.03 0.08 0.09 -0.04 1.90 2.06 170lA1 ARG 145 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 170lA1 ARG 145 HG2 0.04 -0.01 -0.35 -0.04 1.67 1.31 170lA1 ARG 145 HG3 0.05 -0.07 -0.10 -0.04 1.67 1.51 170lA1 ARG 145 HD2 0.05 0.12 -0.04 -0.04 3.22 3.31 170lA1 ARG 145 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 170lA1 CYS 146 H 0.00 0.77 -0.07 -0.55 8.50 8.65 170lA1 CYS 146 HA 0.09 -0.03 0.27 -0.75 4.58 4.15 170lA1 CYS 146 HB2 0.12 0.04 -0.18 -0.04 2.97 2.91 170lA1 CYS 146 HB3 0.24 0.07 -0.08 -0.04 2.97 3.16 170lA1 LYS 147 H -0.04 0.61 -0.41 -0.55 8.42 8.03 170lA1 LYS 147 HA 0.11 0.00 0.35 -0.75 4.32 4.03 170lA1 LYS 147 HB2 -0.04 0.30 0.24 -0.04 1.87 2.33 170lA1 LYS 147 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.67 170lA1 LYS 147 HG2 0.08 -0.08 0.02 -0.04 1.46 1.45 170lA1 LYS 147 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 170lA1 LYS 147 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 170lA1 LYS 147 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.61 170lA1 LYS 147 HE2 -0.13 0.02 -0.05 -0.04 2.99 2.79 170lA1 LYS 147 HE3 -0.09 -0.03 -0.29 -0.04 2.99 2.55 170lA1 ARG 148 H -0.05 0.50 0.04 -0.55 8.46 8.39 170lA1 ARG 148 HA -0.14 -0.05 0.37 -0.75 4.34 3.77 170lA1 ARG 148 HB2 -0.10 0.09 0.16 -0.04 1.90 2.00 170lA1 ARG 148 HB3 -0.57 -0.08 -0.04 -0.04 1.80 1.07 170lA1 ARG 148 HG2 -0.27 -0.04 0.11 -0.04 1.67 1.43 170lA1 ARG 148 HG3 -0.15 0.23 0.15 -0.04 1.67 1.86 170lA1 ARG 148 HD2 -0.83 0.01 -0.03 -0.04 3.22 2.33 170lA1 ARG 148 HD3 -0.24 0.00 0.03 -0.04 3.22 2.98 170lA1 VAL 149 H 0.03 0.78 -0.28 -0.55 8.24 8.23 170lA1 VAL 149 HA -0.01 -0.02 0.34 -0.75 4.13 3.70 170lA1 VAL 149 HB 0.08 0.06 0.04 -0.04 2.12 2.26 170lA1 VAL 149 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.66 170lA1 VAL 149 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 170lA1 ILE 150 H 0.10 0.88 0.01 -0.55 8.25 8.69 170lA1 ILE 150 HA 0.29 -0.06 0.47 -0.75 4.18 4.13 170lA1 ILE 150 HB 0.14 0.13 0.21 -0.04 1.89 2.32 170lA1 ILE 150 HG12 0.18 -0.11 0.03 -0.04 1.49 1.56 170lA1 ILE 150 HG13 0.19 0.08 0.11 -0.04 1.21 1.56 170lA1 ILE 150 HG23 0.12 -0.02 -0.01 -0.04 0.93 0.99 170lA1 ILE 150 HD13 0.25 0.01 -0.09 -0.04 0.88 1.01 170lA1 THR 151 H 0.02 0.79 -0.15 -0.55 8.28 8.40 170lA1 THR 151 HA 0.01 0.01 0.37 -0.75 4.39 4.02 170lA1 THR 151 HB -0.05 0.14 0.08 -0.04 4.32 4.45 170lA1 THR 151 HG23 -0.04 -0.04 -0.16 -0.04 1.22 0.94 170lA1 THR 152 H -0.07 0.51 -0.29 -0.55 8.28 7.88 170lA1 THR 152 HA -0.22 -0.00 0.61 -0.75 4.39 4.02 170lA1 THR 152 HB -0.29 0.13 0.16 -0.04 4.32 4.28 170lA1 THR 152 HG23 -0.59 -0.02 -0.15 -0.04 1.22 0.42 170lA1 PHE 153 H -0.08 0.50 -0.08 -0.55 8.34 8.13 170lA1 PHE 153 HA -0.25 -0.03 0.39 -0.75 4.62 3.98 170lA1 PHE 153 HB2 -0.01 0.11 0.16 -0.04 3.15 3.37 170lA1 PHE 153 HB3 0.05 -0.03 -0.08 -0.04 3.06 2.95 170lA1 PHE 153 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.15 170lA1 PHE 153 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.20 170lA1 PHE 153 HZ -0.04 -0.02 -0.39 -0.04 7.32 6.82 170lA1 ARG 154 H 0.07 0.61 -0.13 -0.55 8.46 8.46 170lA1 ARG 154 HA 0.09 -0.04 0.34 -0.75 4.34 3.97 170lA1 ARG 154 HB2 0.07 0.15 0.11 -0.04 1.90 2.19 170lA1 ARG 154 HB3 0.00 0.00 0.06 -0.04 1.80 1.83 170lA1 ARG 154 HG2 0.07 -0.01 -0.15 -0.04 1.67 1.54 170lA1 ARG 154 HG3 0.14 -0.06 -0.16 -0.04 1.67 1.54 170lA1 ARG 154 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 170lA1 ARG 154 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 170lA1 THR 155 H -0.12 0.74 0.02 -0.55 8.28 8.37 170lA1 THR 155 HA -0.14 0.10 0.68 -0.75 4.39 4.28 170lA1 THR 155 HB -0.09 -0.05 0.05 -0.04 4.32 4.19 170lA1 THR 155 HG23 -0.05 0.07 0.06 -0.04 1.22 1.26 170lA1 GLY 156 H -0.33 0.61 0.02 -0.55 8.43 8.19 170lA1 GLY 156 HA2 -0.43 -0.02 0.32 -0.51 4.01 3.37 170lA1 GLY 156 HA3 -0.38 0.11 0.66 -0.51 4.01 3.89 170lA1 THR 157 H -0.29 0.19 0.06 -0.55 8.28 7.68 170lA1 THR 157 HA -0.33 0.19 0.70 -0.75 4.39 4.19 170lA1 THR 157 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 170lA1 THR 157 HG23 -0.11 0.09 -0.38 -0.04 1.22 0.78 170lA1 TRP 158 H 0.06 0.24 0.09 -0.55 7.97 7.81 170lA1 TRP 158 HA 0.07 0.19 0.52 -0.75 4.62 4.65 170lA1 TRP 158 HB2 0.01 0.07 -0.03 -0.04 3.23 3.24 170lA1 TRP 158 HB3 0.07 -0.00 0.06 -0.04 3.23 3.31 170lA1 TRP 158 HD1 -0.03 0.03 0.01 -0.04 7.22 7.18 170lA1 TRP 158 HE1 -0.06 0.04 -0.07 -0.04 10.20 10.07 170lA1 TRP 158 HE3 -0.19 -0.01 -0.07 -0.04 7.59 7.28 170lA1 TRP 158 HZ2 -0.09 0.03 -0.12 -0.04 7.44 7.21 170lA1 TRP 158 HZ3 -0.44 -0.01 -0.13 -0.04 7.13 6.51 170lA1 TRP 158 HH2 -0.17 -0.07 -0.17 -0.04 7.19 6.74 170lA1 ASP 159 H 0.06 0.11 -0.43 -0.55 8.40 7.60 170lA1 ASP 159 HA 0.10 0.07 0.30 -0.75 4.63 4.33 170lA1 ASP 159 HB2 0.00 0.04 -0.03 -0.04 2.71 2.68 170lA1 ASP 159 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68 170lA1 ALA 160 H 0.03 0.16 -0.42 -0.55 8.40 7.62 170lA1 ALA 160 HA -0.10 0.06 0.35 -0.75 4.34 3.90 170lA1 ALA 160 HB3 -0.18 0.00 0.07 -0.04 1.41 1.26 170lA1 TYR 161 H 0.26 0.85 -0.37 -0.55 8.29 8.48 170lA1 TYR 161 HA 0.05 0.22 1.00 -0.75 4.56 5.07 170lA1 TYR 161 HB2 0.23 0.06 0.02 -0.04 3.06 3.32 170lA1 TYR 161 HB3 0.05 -0.02 0.08 -0.04 2.98 3.04 170lA1 TYR 161 HD2 0.15 0.01 -0.04 -0.04 7.15 7.23 170lA1 TYR 161 HE2 0.01 0.03 -0.11 -0.04 6.85 6.75 170lA1 LYS 162 H 0.12 0.32 -0.07 -0.55 8.42 8.23 170lA1 LYS 162 HA 0.07 0.16 0.65 -0.75 4.32 4.45 170lA1 LYS 162 HB2 0.07 0.00 0.03 -0.04 1.87 1.92 170lA1 LYS 162 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 170lA1 LYS 162 HG2 0.08 0.06 -0.09 -0.04 1.46 1.47 170lA1 LYS 162 HG3 0.19 0.02 -0.30 -0.04 1.46 1.34 170lA1 LYS 162 HD2 0.09 -0.06 -0.10 -0.04 1.69 1.59 170lA1 LYS 162 HD3 0.06 0.05 -0.05 -0.04 1.68 1.70 170lA1 LYS 162 HE2 0.11 0.09 -0.05 -0.04 2.99 3.09 170lA1 LYS 162 HE3 0.27 -0.12 -0.14 -0.04 2.99 2.95 170lA1 ASN 163 H 0.02 0.11 -0.25 -0.55 8.53 7.86 170lA1 ASN 163 HA -0.00 0.02 0.25 -0.75 4.76 4.28 170lA1 ASN 163 HB2 0.01 0.10 -0.25 -0.04 2.88 2.71 170lA1 ASN 163 HB3 0.00 -0.03 0.28 -0.04 2.79 3.01 170lA1 ASN 163 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 170lA1 ASN 163 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 170lA1 LEU 164 H -0.00 0.05 -0.08 -0.55 8.37 7.79 170lA1 LEU 164 HA 0.01 0.22 0.35 -0.75 4.35 4.17 170lA1 LEU 164 HB2 -0.00 0.01 0.03 -0.04 1.64 1.63 170lA1 LEU 164 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 170lA1 LEU 164 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 170lA1 LEU 164 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 170lA1 LEU 164 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66