============================================================================= 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. TYR 3 0.840 -23.743 38.306 69.141 -99.200 -91.000 TRP 15 1.040 2.398 17.857 73.675 -99.200 -91.000 TRP6 15 1.020 3.086 18.065 71.421 -99.200 -91.000 TYR 23 0.840 -23.293 29.576 75.524 -99.200 -91.000 TRP 33 1.040 -19.757 23.868 75.770 -99.200 -91.000 TRP6 33 1.020 -21.968 23.210 75.274 -99.200 -91.000 HIS 60 0.900 -4.328 -4.914 42.076 -99.200 -91.000 TYR 61 0.840 -12.322 -2.961 40.706 -99.200 -91.000 PHE 70 1.000 -1.454 2.923 73.377 -99.200 -91.000 TYR 77 0.840 -1.745 -0.722 69.050 -99.200 -91.000 PHE 81 1.000 -9.624 9.230 56.329 -99.200 -91.000 TYR 106 0.840 2.038 4.071 49.630 -99.200 -91.000 HIS 129 0.900 -7.420 23.719 56.110 -99.200 -91.000 PHE 154 1.000 7.787 3.884 68.422 -99.200 -91.000 HIS 177 0.900 -11.109 -3.373 73.051 -99.200 -91.000 TYR 185 0.840 -18.032 2.748 60.587 -99.200 -91.000 TYR 187 0.840 -13.588 8.635 52.108 -99.200 -91.000 HIS 193 0.900 -24.985 5.105 53.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsdA1 LYS 14 HA -0.25 -0.04 0.09 -0.75 4.32 3.37 2dsdA1 LYS 14 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 2dsdA1 LYS 14 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 2dsdA1 LYS 14 HG2 -0.06 -0.03 -0.02 -0.04 1.46 1.31 2dsdA1 LYS 14 HG3 -0.07 -0.00 -0.17 -0.04 1.46 1.18 2dsdA1 LYS 14 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2dsdA1 LYS 14 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2dsdA1 LYS 14 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2dsdA1 LYS 14 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dsdA1 GLN 15 H -0.49 0.28 0.08 -0.55 8.47 7.79 2dsdA1 GLN 15 HA -0.17 0.35 0.82 -0.75 4.36 4.61 2dsdA1 GLN 15 HB2 -0.16 -0.06 0.08 -0.04 2.15 1.96 2dsdA1 GLN 15 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.84 2dsdA1 GLN 15 HG2 0.01 0.08 0.02 -0.04 2.40 2.47 2dsdA1 GLN 15 HG3 -0.07 -0.03 -0.29 -0.04 2.39 1.96 2dsdA1 GLN 15 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2dsdA1 GLN 15 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2dsdA1 TYR 16 H 0.11 0.27 0.18 -0.55 8.29 8.30 2dsdA1 TYR 16 HA 0.01 0.19 0.99 -0.75 4.56 5.00 2dsdA1 TYR 16 HB2 0.03 0.01 -0.09 -0.04 3.06 2.96 2dsdA1 TYR 16 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 2dsdA1 TYR 16 HD2 0.01 0.00 -0.09 -0.04 7.15 7.04 2dsdA1 TYR 16 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 2dsdA1 ILE 17 H 0.12 0.15 0.14 -0.55 8.25 8.12 2dsdA1 ILE 17 HA 0.15 0.06 0.65 -0.75 4.18 4.28 2dsdA1 ILE 17 HB 0.05 -0.01 0.10 -0.04 1.89 2.00 2dsdA1 ILE 17 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 2dsdA1 ILE 17 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.12 2dsdA1 ILE 17 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 2dsdA1 ILE 17 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 2dsdA1 ILE 18 H 0.12 0.70 0.51 -0.55 8.25 9.03 2dsdA1 ILE 18 HA 0.05 0.13 0.69 -0.75 4.18 4.29 2dsdA1 ILE 18 HB 0.06 -0.02 -0.08 -0.04 1.89 1.81 2dsdA1 ILE 18 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 2dsdA1 ILE 18 HG13 0.10 0.01 -0.13 -0.04 1.21 1.14 2dsdA1 ILE 18 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2dsdA1 ILE 18 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 2dsdA1 SER 19 H 0.07 0.38 0.33 -0.55 8.46 8.70 2dsdA1 SER 19 HA 0.04 0.14 0.52 -0.75 4.49 4.44 2dsdA1 SER 19 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2dsdA1 SER 19 HB3 0.03 0.16 -0.10 -0.04 3.93 3.98 2dsdA1 GLU 20 H 0.03 0.21 0.07 -0.55 8.60 8.37 2dsdA1 GLU 20 HA 0.06 0.32 1.02 -0.75 4.29 4.94 2dsdA1 GLU 20 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2dsdA1 GLU 20 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 2dsdA1 GLU 20 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 2dsdA1 GLU 20 HG3 0.04 -0.03 -0.35 -0.04 2.34 1.96 2dsdA1 GLU 21 H 0.05 0.41 0.17 -0.55 8.60 8.68 2dsdA1 GLU 21 HA 0.03 0.06 0.75 -0.75 4.29 4.37 2dsdA1 GLU 21 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2dsdA1 GLU 21 HB3 0.04 -0.02 0.20 -0.04 1.99 2.17 2dsdA1 GLU 21 HG2 0.02 0.26 -0.12 -0.04 2.34 2.45 2dsdA1 GLU 21 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 2dsdA1 LEU 22 H 0.02 0.13 0.23 -0.55 8.37 8.21 2dsdA1 LEU 22 HA 0.03 0.00 0.48 -0.75 4.35 4.11 2dsdA1 LEU 22 HB2 0.02 0.03 0.17 -0.04 1.64 1.81 2dsdA1 LEU 22 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 2dsdA1 LEU 22 HG 0.01 -0.00 0.01 -0.04 1.64 1.61 2dsdA1 LEU 22 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.70 2dsdA1 LEU 22 HD23 0.02 0.01 0.09 -0.04 0.89 0.97 2dsdA1 ILE 23 H 0.02 0.34 0.50 -0.55 8.25 8.57 2dsdA1 ILE 23 HA 0.02 0.17 0.95 -0.75 4.18 4.57 2dsdA1 ILE 23 HB 0.02 0.09 -0.04 -0.04 1.89 1.93 2dsdA1 ILE 23 HG12 0.02 0.00 0.02 -0.04 1.49 1.49 2dsdA1 ILE 23 HG13 0.03 0.09 -0.34 -0.04 1.21 0.95 2dsdA1 ILE 23 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2dsdA1 ILE 23 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 2dsdA1 SER 24 H 0.02 0.39 0.47 -0.55 8.46 8.79 2dsdA1 SER 24 HA 0.02 0.15 0.66 -0.75 4.49 4.57 2dsdA1 SER 24 HB2 0.02 0.11 -0.06 -0.04 3.95 3.97 2dsdA1 SER 24 HB3 0.02 -0.08 0.01 -0.04 3.93 3.84 2dsdA1 GLU 25 H 0.02 0.25 0.26 -0.55 8.60 8.57 2dsdA1 GLU 25 HA 0.02 0.14 0.89 -0.75 4.29 4.59 2dsdA1 GLU 25 HB2 0.01 0.02 -0.12 -0.04 2.09 1.95 2dsdA1 GLU 25 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2dsdA1 GLU 25 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 2dsdA1 GLU 25 HG3 0.00 -0.38 0.26 -0.04 2.34 2.18 2dsdA1 GLY 26 H 0.01 0.32 0.24 -0.55 8.43 8.45 2dsdA1 GLY 26 HA2 0.03 0.07 0.47 -0.51 4.01 4.06 2dsdA1 GLY 26 HA3 0.06 0.03 0.48 -0.51 4.01 4.06 2dsdA1 LYS 27 H 0.07 0.15 0.19 -0.55 8.42 8.28 2dsdA1 LYS 27 HA -0.14 0.15 0.49 -0.75 4.32 4.07 2dsdA1 LYS 27 HB2 0.06 -0.02 0.17 -0.04 1.87 2.04 2dsdA1 LYS 27 HB3 0.05 0.02 -0.00 -0.04 1.79 1.82 2dsdA1 LYS 27 HG2 -0.26 0.04 0.13 -0.04 1.46 1.33 2dsdA1 LYS 27 HG3 -0.06 0.00 0.05 -0.04 1.46 1.42 2dsdA1 LYS 27 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2dsdA1 LYS 27 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 2dsdA1 LYS 27 HE2 -0.30 0.01 0.04 -0.04 2.99 2.70 2dsdA1 LYS 27 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 2dsdA1 TRP 28 H 0.21 -0.11 -0.06 -0.55 7.97 7.46 2dsdA1 TRP 28 HA 0.00 0.24 0.90 -0.75 4.62 5.01 2dsdA1 TRP 28 HB2 0.00 -0.01 0.01 -0.04 3.23 3.19 2dsdA1 TRP 28 HB3 0.00 -0.02 0.03 -0.04 3.23 3.20 2dsdA1 TRP 28 HD1 0.01 -0.08 -0.11 -0.04 7.22 7.00 2dsdA1 TRP 28 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 2dsdA1 TRP 28 HE3 0.00 -0.08 0.04 -0.04 7.59 7.51 2dsdA1 TRP 28 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.41 2dsdA1 TRP 28 HZ3 0.00 -0.04 0.01 -0.04 7.13 7.06 2dsdA1 TRP 28 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 2dsdA1 VAL 29 H 0.16 -0.04 0.05 -0.55 8.24 7.86 2dsdA1 VAL 29 HA 0.10 0.21 0.99 -0.75 4.13 4.68 2dsdA1 VAL 29 HB 0.09 -0.03 -0.05 -0.04 2.12 2.09 2dsdA1 VAL 29 HG13 0.05 0.03 -0.06 -0.04 0.97 0.96 2dsdA1 VAL 29 HG23 0.12 -0.02 -0.21 -0.04 0.95 0.80 2dsdA1 LYS 30 H 0.05 0.69 0.36 -0.55 8.42 8.96 2dsdA1 LYS 30 HA 0.03 0.07 0.57 -0.75 4.32 4.25 2dsdA1 LYS 30 HB2 0.02 0.14 0.21 -0.04 1.87 2.20 2dsdA1 LYS 30 HB3 0.03 -0.03 -0.21 -0.04 1.79 1.53 2dsdA1 LYS 30 HG2 0.03 0.14 -0.17 -0.04 1.46 1.42 2dsdA1 LYS 30 HG3 0.03 -0.08 -0.34 -0.04 1.46 1.04 2dsdA1 LYS 30 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.51 2dsdA1 LYS 30 HD3 0.02 0.00 -0.04 -0.04 1.68 1.61 2dsdA1 LYS 30 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.80 2dsdA1 LYS 30 HE3 0.02 0.16 -0.08 -0.04 2.99 3.05 2dsdA1 LEU 31 H 0.03 0.36 0.20 -0.55 8.37 8.41 2dsdA1 LEU 31 HA 0.04 0.23 1.08 -0.75 4.35 4.94 2dsdA1 LEU 31 HB2 0.03 0.01 -0.12 -0.04 1.64 1.52 2dsdA1 LEU 31 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 2dsdA1 LEU 31 HG 0.03 0.00 -0.29 -0.04 1.64 1.34 2dsdA1 LEU 31 HD13 0.03 0.04 -0.11 -0.04 0.93 0.86 2dsdA1 LEU 31 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 2dsdA1 GLU 32 H 0.05 0.79 0.37 -0.55 8.60 9.26 2dsdA1 GLU 32 HA 0.04 0.08 0.92 -0.75 4.29 4.58 2dsdA1 GLU 32 HB2 0.05 0.09 -0.25 -0.04 2.09 1.94 2dsdA1 GLU 32 HB3 0.04 -0.06 -0.16 -0.04 1.99 1.76 2dsdA1 GLU 32 HG2 0.05 0.02 -0.10 -0.04 2.34 2.27 2dsdA1 GLU 32 HG3 0.06 -0.01 -0.22 -0.04 2.34 2.13 2dsdA1 LYS 33 H 0.05 0.83 0.26 -0.55 8.42 9.01 2dsdA1 LYS 33 HA 0.09 0.14 0.96 -0.75 4.32 4.76 2dsdA1 LYS 33 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 2dsdA1 LYS 33 HB3 0.05 0.01 0.22 -0.04 1.79 2.02 2dsdA1 LYS 33 HG2 0.08 0.02 -0.17 -0.04 1.46 1.35 2dsdA1 LYS 33 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.45 2dsdA1 LYS 33 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 2dsdA1 LYS 33 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 2dsdA1 LYS 33 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 2dsdA1 LYS 33 HE3 0.03 0.00 -0.04 -0.04 2.99 2.93 2dsdA1 THR 34 H 0.18 0.90 0.46 -0.55 8.28 9.28 2dsdA1 THR 34 HA 0.11 0.23 1.17 -0.75 4.39 5.15 2dsdA1 THR 34 HB 0.22 -0.01 0.07 -0.04 4.32 4.56 2dsdA1 THR 34 HG23 0.08 0.00 -0.17 -0.04 1.22 1.10 2dsdA1 THR 35 H 0.12 0.71 0.44 -0.55 8.28 8.99 2dsdA1 THR 35 HA 0.14 0.31 1.08 -0.75 4.39 5.17 2dsdA1 THR 35 HB 0.07 -0.17 0.21 -0.04 4.32 4.39 2dsdA1 THR 35 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2dsdA1 TYR 36 H -0.05 0.67 0.41 -0.55 8.29 8.77 2dsdA1 TYR 36 HA 0.05 0.02 1.01 -0.75 4.56 4.88 2dsdA1 TYR 36 HB2 0.00 0.10 -0.11 -0.04 3.06 3.01 2dsdA1 TYR 36 HB3 0.01 -0.04 -0.33 -0.04 2.98 2.58 2dsdA1 TYR 36 HD2 0.04 0.07 -0.39 -0.04 7.15 6.82 2dsdA1 TYR 36 HE2 0.17 0.05 -0.30 -0.04 6.85 6.72 2dsdA1 MET 37 H 0.20 0.63 0.28 -0.55 8.47 9.04 2dsdA1 MET 37 HA -0.05 0.19 0.94 -0.75 4.52 4.85 2dsdA1 MET 37 HB2 0.09 -0.05 -0.00 -0.04 2.15 2.15 2dsdA1 MET 37 HB3 0.19 -0.14 0.20 -0.04 2.03 2.25 2dsdA1 MET 37 HG2 0.07 0.34 -0.22 -0.04 2.63 2.77 2dsdA1 MET 37 HG3 0.04 0.06 -0.12 -0.04 2.56 2.51 2dsdA1 MET 37 HE3 0.24 -0.00 -0.06 -0.04 2.10 2.23 2dsdA1 ASP 38 H -0.06 0.58 0.19 -0.55 8.40 8.56 2dsdA1 ASP 38 HA 0.13 0.12 0.50 -0.75 4.63 4.62 2dsdA1 ASP 38 HB2 0.07 0.01 0.15 -0.04 2.71 2.90 2dsdA1 ASP 38 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2dsdA1 PRO 39 HA -0.00 0.31 0.39 -0.51 4.44 4.63 2dsdA1 PRO 39 HB2 0.01 -0.10 0.11 -0.04 2.28 2.26 2dsdA1 PRO 39 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2dsdA1 PRO 39 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2dsdA1 PRO 39 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2dsdA1 PRO 39 HD2 0.03 0.02 0.18 -0.04 3.68 3.87 2dsdA1 PRO 39 HD3 0.05 0.12 0.21 -0.04 3.65 3.99 2dsdA1 THR 40 H 0.02 0.04 -0.08 -0.55 8.28 7.71 2dsdA1 THR 40 HA 0.02 0.10 0.38 -0.75 4.39 4.12 2dsdA1 THR 40 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2dsdA1 THR 40 HG23 0.01 0.00 0.05 -0.04 1.22 1.25 2dsdA1 GLY 41 H 0.02 0.12 -0.39 -0.55 8.43 7.62 2dsdA1 GLY 41 HA2 0.03 0.11 0.23 -0.51 4.01 3.87 2dsdA1 GLY 41 HA3 0.02 0.17 0.85 -0.51 4.01 4.53 2dsdA1 LYS 42 H -0.00 -0.05 -0.03 -0.55 8.42 7.78 2dsdA1 LYS 42 HA -0.02 0.08 0.48 -0.75 4.32 4.11 2dsdA1 LYS 42 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 2dsdA1 LYS 42 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2dsdA1 LYS 42 HG2 -0.04 0.15 -0.16 -0.04 1.46 1.37 2dsdA1 LYS 42 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 2dsdA1 LYS 42 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2dsdA1 LYS 42 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2dsdA1 LYS 42 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2dsdA1 LYS 42 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 2dsdA1 THR 43 H -0.04 0.10 0.24 -0.55 8.28 8.02 2dsdA1 THR 43 HA -0.12 0.26 0.85 -0.75 4.39 4.62 2dsdA1 THR 43 HB -0.04 -0.06 0.14 -0.04 4.32 4.32 2dsdA1 THR 43 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.13 2dsdA1 ARG 44 H -0.43 0.69 0.46 -0.55 8.46 8.63 2dsdA1 ARG 44 HA -0.13 0.15 0.90 -0.75 4.34 4.51 2dsdA1 ARG 44 HB2 -1.13 -0.00 -0.01 -0.04 1.90 0.72 2dsdA1 ARG 44 HB3 -0.12 0.03 0.12 -0.04 1.80 1.79 2dsdA1 ARG 44 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.55 2dsdA1 ARG 44 HG3 -0.18 -0.02 -0.59 -0.04 1.67 0.84 2dsdA1 ARG 44 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.07 2dsdA1 ARG 44 HD3 0.11 0.03 -0.02 -0.04 3.22 3.29 2dsdA1 THR 45 H 0.06 0.17 0.23 -0.55 8.28 8.18 2dsdA1 THR 45 HA 0.21 0.38 1.23 -0.75 4.39 5.45 2dsdA1 THR 45 HB 0.10 -0.02 0.05 -0.04 4.32 4.40 2dsdA1 THR 45 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 2dsdA1 TRP 46 H 0.29 0.40 0.35 -0.55 7.97 8.46 2dsdA1 TRP 46 HA 0.08 0.08 0.71 -0.75 4.62 4.74 2dsdA1 TRP 46 HB2 0.20 0.03 -0.41 -0.04 3.23 3.00 2dsdA1 TRP 46 HB3 0.06 -0.05 -0.07 -0.04 3.23 3.13 2dsdA1 TRP 46 HD1 -0.00 -0.02 -0.47 -0.04 7.22 6.68 2dsdA1 TRP 46 HE1 -0.02 0.28 -0.04 -0.04 10.20 10.39 2dsdA1 TRP 46 HE3 0.16 0.05 -0.02 -0.04 7.59 7.75 2dsdA1 TRP 46 HZ2 -0.02 0.06 0.12 -0.04 7.44 7.57 2dsdA1 TRP 46 HZ3 0.06 -0.04 0.01 -0.04 7.13 7.11 2dsdA1 TRP 46 HH2 -0.00 -0.05 0.02 -0.04 7.19 7.12 2dsdA1 GLU 47 H -0.33 0.20 0.18 -0.55 8.60 8.11 2dsdA1 GLU 47 HA 0.08 0.15 0.94 -0.75 4.29 4.70 2dsdA1 GLU 47 HB2 -0.13 -0.01 0.22 -0.04 2.09 2.14 2dsdA1 GLU 47 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 2dsdA1 GLU 47 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2dsdA1 GLU 47 HG3 -0.04 -0.07 -0.07 -0.04 2.34 2.12 2dsdA1 SER 48 H 0.14 0.63 0.37 -0.55 8.46 9.05 2dsdA1 SER 48 HA 0.21 0.33 1.07 -0.75 4.49 5.35 2dsdA1 SER 48 HB2 0.10 -0.07 -0.04 -0.04 3.95 3.90 2dsdA1 SER 48 HB3 0.09 0.02 -0.07 -0.04 3.93 3.94 2dsdA1 VAL 49 H 0.09 0.71 0.43 -0.55 8.24 8.93 2dsdA1 VAL 49 HA 0.05 0.15 0.99 -0.75 4.13 4.58 2dsdA1 VAL 49 HB 0.05 -0.00 0.07 -0.04 2.12 2.20 2dsdA1 VAL 49 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2dsdA1 VAL 49 HG23 0.04 0.01 -0.04 -0.04 0.95 0.93 2dsdA1 LYS 50 H 0.04 0.66 0.37 -0.55 8.42 8.94 2dsdA1 LYS 50 HA 0.03 -0.03 0.83 -0.75 4.32 4.40 2dsdA1 LYS 50 HB2 0.03 -0.00 -0.05 -0.04 1.87 1.81 2dsdA1 LYS 50 HB3 0.03 0.14 0.03 -0.04 1.79 1.94 2dsdA1 LYS 50 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2dsdA1 LYS 50 HG3 0.04 0.00 -0.49 -0.04 1.46 0.96 2dsdA1 LYS 50 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 2dsdA1 LYS 50 HD3 0.02 0.05 -0.06 -0.04 1.68 1.64 2dsdA1 LYS 50 HE2 0.01 0.02 -0.08 -0.04 2.99 2.91 2dsdA1 LYS 50 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2dsdA1 ARG 51 H 0.04 0.06 0.15 -0.55 8.46 8.15 2dsdA1 ARG 51 HA 0.08 0.22 0.82 -0.75 4.34 4.70 2dsdA1 ARG 51 HB2 0.05 -0.03 0.16 -0.04 1.90 2.04 2dsdA1 ARG 51 HB3 0.08 -0.20 0.26 -0.04 1.80 1.90 2dsdA1 ARG 51 HG2 0.10 0.14 0.08 -0.04 1.67 1.96 2dsdA1 ARG 51 HG3 0.06 -0.06 -0.01 -0.04 1.67 1.62 2dsdA1 ARG 51 HD2 0.06 -0.05 0.04 -0.04 3.22 3.22 2dsdA1 ARG 51 HD3 0.11 -0.01 0.06 -0.04 3.22 3.33 2dsdA1 THR 52 H 0.07 0.30 0.20 -0.55 8.28 8.30 2dsdA1 THR 52 HA 0.00 0.24 0.80 -0.75 4.39 4.68 2dsdA1 THR 52 HB -0.05 0.02 0.08 -0.04 4.32 4.33 2dsdA1 THR 52 HG23 0.01 0.00 -0.41 -0.04 1.22 0.78 2dsdA1 THR 53 H 0.04 -0.09 0.11 -0.55 8.28 7.79 2dsdA1 THR 53 HA -0.04 0.27 0.91 -0.75 4.39 4.77 2dsdA1 THR 53 HB 0.07 0.01 -0.00 -0.04 4.32 4.36 2dsdA1 THR 53 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 2dsdA1 ARG 54 H 0.03 -0.06 0.00 -0.55 8.46 7.88 2dsdA1 ARG 54 HA 0.02 0.08 0.51 -0.75 4.34 4.21 2dsdA1 ARG 54 HB2 0.03 -0.12 0.07 -0.04 1.90 1.84 2dsdA1 ARG 54 HB3 0.02 0.04 -0.04 -0.04 1.80 1.77 2dsdA1 ARG 54 HG2 0.02 0.09 -0.30 -0.04 1.67 1.43 2dsdA1 ARG 54 HG3 0.03 0.03 -0.14 -0.04 1.67 1.55 2dsdA1 ARG 54 HD2 0.01 -0.02 -0.58 -0.04 3.22 2.59 2dsdA1 ARG 54 HD3 0.01 -0.17 -0.15 -0.04 3.22 2.88 2dsdA1 LYS 55 H 0.01 -0.03 0.11 -0.55 8.42 7.96 2dsdA1 LYS 55 HA 0.00 0.28 0.92 -0.75 4.32 4.76 2dsdA1 LYS 55 HB2 -0.00 0.12 -0.07 -0.04 1.87 1.87 2dsdA1 LYS 55 HB3 0.00 -0.27 0.24 -0.04 1.79 1.72 2dsdA1 LYS 55 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.34 2dsdA1 LYS 55 HG3 -0.00 0.06 -0.00 -0.04 1.46 1.47 2dsdA1 LYS 55 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 2dsdA1 LYS 55 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2dsdA1 LYS 55 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dsdA1 LYS 55 HE3 -0.01 0.10 -0.07 -0.04 2.99 2.96 2dsdA1 GLU 56 H 0.01 0.02 0.20 -0.55 8.60 8.28 2dsdA1 GLU 56 HA 0.01 0.29 0.85 -0.75 4.29 4.69 2dsdA1 GLU 56 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 2dsdA1 GLU 56 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2dsdA1 GLU 56 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 2dsdA1 GLU 56 HG3 0.00 -0.02 -0.22 -0.04 2.34 2.07 2dsdA1 GLN 57 H 0.02 -0.11 0.05 -0.55 8.47 7.88 2dsdA1 GLN 57 HA 0.04 0.03 0.39 -0.75 4.36 4.07 2dsdA1 GLN 57 HB2 0.04 0.16 0.02 -0.04 2.15 2.33 2dsdA1 GLN 57 HB3 0.07 -0.03 0.11 -0.04 2.02 2.12 2dsdA1 GLN 57 HG2 0.03 0.13 -0.02 -0.04 2.40 2.51 2dsdA1 GLN 57 HG3 0.02 -0.12 0.06 -0.04 2.39 2.31 2dsdA1 GLN 57 HE21 0.03 -0.04 0.17 -0.04 6.97 7.08 2dsdA1 GLN 57 HE22 0.04 0.23 0.16 -0.04 7.69 8.07 2dsdA1 THR 58 H 0.10 0.08 0.16 -0.55 8.28 8.08 2dsdA1 THR 58 HA 0.03 0.16 0.42 -0.75 4.39 4.25 2dsdA1 THR 58 HB 0.06 -0.02 0.04 -0.04 4.32 4.37 2dsdA1 THR 58 HG23 0.06 0.02 0.06 -0.04 1.22 1.31 2dsdA1 ALA 59 H 0.09 0.09 -0.28 -0.55 8.40 7.75 2dsdA1 ALA 59 HA -0.05 0.15 0.60 -0.75 4.34 4.28 2dsdA1 ALA 59 HB3 -0.20 0.02 -0.33 -0.04 1.41 0.86 2dsdA1 ASP 60 H -0.01 0.42 0.29 -0.55 8.40 8.55 2dsdA1 ASP 60 HA 0.03 -0.01 0.44 -0.75 4.63 4.34 2dsdA1 ASP 60 HB2 0.02 0.02 0.20 -0.04 2.71 2.91 2dsdA1 ASP 60 HB3 0.04 -0.04 0.06 -0.04 2.70 2.72 2dsdA1 GLY 61 H 0.02 0.21 0.12 -0.55 8.43 8.24 2dsdA1 GLY 61 HA2 0.06 -0.01 0.78 -0.51 4.01 4.33 2dsdA1 GLY 61 HA3 0.04 0.30 0.54 -0.51 4.01 4.38 2dsdA1 VAL 62 H 0.04 0.50 0.26 -0.55 8.24 8.49 2dsdA1 VAL 62 HA 0.06 0.05 1.10 -0.75 4.13 4.59 2dsdA1 VAL 62 HB 0.02 0.05 0.05 -0.04 2.12 2.20 2dsdA1 VAL 62 HG13 0.07 0.04 -0.10 -0.04 0.97 0.93 2dsdA1 VAL 62 HG23 0.02 -0.02 -0.29 -0.04 0.95 0.62 2dsdA1 ALA 63 H 0.00 0.57 0.35 -0.55 8.40 8.78 2dsdA1 ALA 63 HA 0.03 0.25 0.78 -0.75 4.34 4.64 2dsdA1 ALA 63 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 2dsdA1 VAL 64 H -0.01 0.81 0.20 -0.55 8.24 8.70 2dsdA1 VAL 64 HA -0.13 0.26 1.14 -0.75 4.13 4.65 2dsdA1 VAL 64 HB -0.02 0.02 0.07 -0.04 2.12 2.15 2dsdA1 VAL 64 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.65 2dsdA1 VAL 64 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2dsdA1 ILE 65 H -0.25 0.58 0.22 -0.55 8.25 8.25 2dsdA1 ILE 65 HA -0.60 0.17 0.77 -0.75 4.18 3.76 2dsdA1 ILE 65 HB -0.30 -0.07 0.14 -0.04 1.89 1.62 2dsdA1 ILE 65 HG12 -1.72 0.05 -0.12 -0.04 1.49 -0.34 2dsdA1 ILE 65 HG13 -0.67 -0.02 -0.24 -0.04 1.21 0.24 2dsdA1 ILE 65 HG23 -0.34 0.00 -0.08 -0.04 0.93 0.47 2dsdA1 ILE 65 HD13 -0.63 -0.01 -0.10 -0.04 0.88 0.10 2dsdA1 PRO 66 HA -0.06 0.19 0.67 -0.51 4.44 4.73 2dsdA1 PRO 66 HB2 -0.03 -0.10 0.05 -0.04 2.28 2.17 2dsdA1 PRO 66 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.91 2dsdA1 PRO 66 HG2 0.06 0.24 0.14 -0.04 2.03 2.43 2dsdA1 PRO 66 HG3 -0.00 -0.04 -0.10 -0.04 2.03 1.85 2dsdA1 PRO 66 HD2 0.03 0.05 0.32 -0.04 3.68 4.04 2dsdA1 PRO 66 HD3 -0.08 0.54 0.24 -0.04 3.65 4.32 2dsdA1 VAL 67 H -0.05 0.60 0.37 -0.55 8.24 8.60 2dsdA1 VAL 67 HA -0.01 0.31 1.06 -0.75 4.13 4.74 2dsdA1 VAL 67 HB -0.02 -0.07 0.23 -0.04 2.12 2.22 2dsdA1 VAL 67 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2dsdA1 VAL 67 HG23 0.01 0.05 -0.13 -0.04 0.95 0.83 2dsdA1 LEU 68 H -0.06 0.62 0.23 -0.55 8.37 8.63 2dsdA1 LEU 68 HA -0.16 0.09 0.65 -0.75 4.35 4.17 2dsdA1 LEU 68 HB2 -0.24 0.03 -0.02 -0.04 1.64 1.37 2dsdA1 LEU 68 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.61 2dsdA1 LEU 68 HG -0.08 -0.07 -0.23 -0.04 1.64 1.23 2dsdA1 LEU 68 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.59 2dsdA1 LEU 68 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.68 2dsdA1 GLN 69 H -0.06 0.73 0.46 -0.55 8.47 9.05 2dsdA1 GLN 69 HA 0.01 0.17 1.08 -0.75 4.36 4.86 2dsdA1 GLN 69 HB2 -0.01 -0.01 0.18 -0.04 2.15 2.27 2dsdA1 GLN 69 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2dsdA1 GLN 69 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 2dsdA1 GLN 69 HG3 -0.01 0.04 -0.39 -0.04 2.39 1.99 2dsdA1 GLN 69 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 2dsdA1 GLN 69 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2dsdA1 ARG 70 H 0.04 0.36 0.12 -0.55 8.46 8.43 2dsdA1 ARG 70 HA 0.03 0.08 0.89 -0.75 4.34 4.59 2dsdA1 ARG 70 HB2 0.11 0.05 -0.04 -0.04 1.90 1.98 2dsdA1 ARG 70 HB3 0.13 -0.04 -0.03 -0.04 1.80 1.81 2dsdA1 ARG 70 HG2 0.01 0.13 -0.19 -0.04 1.67 1.58 2dsdA1 ARG 70 HG3 -0.00 -0.09 -0.46 -0.04 1.67 1.06 2dsdA1 ARG 70 HD2 -0.07 0.05 -0.19 -0.04 3.22 2.97 2dsdA1 ARG 70 HD3 -0.04 0.01 -0.23 -0.04 3.22 2.92 2dsdA1 THR 71 H 0.03 0.15 0.13 -0.55 8.28 8.04 2dsdA1 THR 71 HA 0.01 0.17 0.47 -0.75 4.39 4.28 2dsdA1 THR 71 HB -0.01 0.05 0.09 -0.04 4.32 4.42 2dsdA1 THR 71 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 2dsdA1 LEU 72 H 0.04 0.01 -0.28 -0.55 8.37 7.60 2dsdA1 LEU 72 HA -0.15 0.26 0.91 -0.75 4.35 4.61 2dsdA1 LEU 72 HB2 -0.17 0.00 -0.02 -0.04 1.64 1.41 2dsdA1 LEU 72 HB3 -0.25 0.03 0.15 -0.04 1.64 1.53 2dsdA1 LEU 72 HG -0.01 -0.11 -0.10 -0.04 1.64 1.37 2dsdA1 LEU 72 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2dsdA1 LEU 72 HD23 -0.06 0.04 -0.13 -0.04 0.89 0.71 2dsdA1 HIS 73 H 0.01 0.33 -0.29 -0.55 8.41 7.92 2dsdA1 HIS 73 HA -0.23 0.18 0.79 -0.75 4.63 4.61 2dsdA1 HIS 73 HB2 -0.03 -0.10 -0.10 -0.04 3.26 2.99 2dsdA1 HIS 73 HB3 -0.04 0.10 0.05 -0.04 3.20 3.27 2dsdA1 HIS 73 HD2 -0.03 -0.19 -0.26 -0.04 6.97 6.45 2dsdA1 HIS 73 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2dsdA1 TYR 74 H 0.00 0.12 0.15 -0.55 8.29 8.02 2dsdA1 TYR 74 HA 0.03 0.11 0.66 -0.75 4.56 4.61 2dsdA1 TYR 74 HB2 0.04 -0.02 0.12 -0.04 3.06 3.16 2dsdA1 TYR 74 HB3 0.02 -0.01 0.09 -0.04 2.98 3.04 2dsdA1 TYR 74 HD2 0.02 0.01 0.02 -0.04 7.15 7.15 2dsdA1 TYR 74 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2dsdA1 GLU 75 H 0.15 0.09 0.17 -0.55 8.60 8.46 2dsdA1 GLU 75 HA 0.06 0.24 0.48 -0.75 4.29 4.32 2dsdA1 GLU 75 HB2 0.06 -0.09 0.09 -0.04 2.09 2.10 2dsdA1 GLU 75 HB3 0.04 0.09 0.02 -0.04 1.99 2.10 2dsdA1 GLU 75 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 2dsdA1 GLU 75 HG3 0.08 -0.05 0.16 -0.04 2.34 2.48 2dsdA1 CYS 76 H 0.01 0.47 0.37 -0.55 8.50 8.81 2dsdA1 CYS 76 HA 0.04 0.07 0.88 -0.75 4.58 4.82 2dsdA1 CYS 76 HB2 -0.02 -0.04 0.06 -0.04 2.97 2.92 2dsdA1 CYS 76 HB3 0.00 0.02 -0.16 -0.04 2.97 2.79 2dsdA1 ILE 77 H 0.05 0.92 0.36 -0.55 8.25 9.03 2dsdA1 ILE 77 HA 0.05 0.32 1.03 -0.75 4.18 4.83 2dsdA1 ILE 77 HB 0.10 -0.04 0.14 -0.04 1.89 2.05 2dsdA1 ILE 77 HG12 0.12 -0.09 -0.11 -0.04 1.49 1.36 2dsdA1 ILE 77 HG13 0.27 -0.02 -0.05 -0.04 1.21 1.37 2dsdA1 ILE 77 HG23 0.16 0.02 -0.10 -0.04 0.93 0.97 2dsdA1 ILE 77 HD13 0.13 0.03 -0.09 -0.04 0.88 0.91 2dsdA1 VAL 78 H 0.02 0.46 0.20 -0.55 8.24 8.37 2dsdA1 VAL 78 HA 0.06 0.07 0.75 -0.75 4.13 4.25 2dsdA1 VAL 78 HB 0.04 -0.02 0.11 -0.04 2.12 2.20 2dsdA1 VAL 78 HG13 0.20 0.02 -0.15 -0.04 0.97 0.99 2dsdA1 VAL 78 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 2dsdA1 LEU 79 H 0.06 0.65 0.36 -0.55 8.37 8.89 2dsdA1 LEU 79 HA 0.08 0.19 1.00 -0.75 4.35 4.87 2dsdA1 LEU 79 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 2dsdA1 LEU 79 HB3 -0.03 0.05 0.12 -0.04 1.64 1.75 2dsdA1 LEU 79 HG 0.05 -0.00 -0.35 -0.04 1.64 1.30 2dsdA1 LEU 79 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2dsdA1 LEU 79 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 2dsdA1 VAL 80 H 0.02 0.61 0.31 -0.55 8.24 8.63 2dsdA1 VAL 80 HA 0.05 0.26 1.17 -0.75 4.13 4.86 2dsdA1 VAL 80 HB 0.04 0.04 -0.07 -0.04 2.12 2.10 2dsdA1 VAL 80 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.75 2dsdA1 VAL 80 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.74 2dsdA1 LYS 81 H 0.06 0.82 0.39 -0.55 8.42 9.13 2dsdA1 LYS 81 HA 0.07 0.26 0.91 -0.75 4.32 4.81 2dsdA1 LYS 81 HB2 0.06 -0.03 -0.04 -0.04 1.87 1.83 2dsdA1 LYS 81 HB3 0.08 -0.00 0.14 -0.04 1.79 1.97 2dsdA1 LYS 81 HG2 0.22 -0.03 -0.18 -0.04 1.46 1.42 2dsdA1 LYS 81 HG3 0.25 -0.02 -0.16 -0.04 1.46 1.48 2dsdA1 LYS 81 HD2 0.01 0.00 -0.13 -0.04 1.69 1.53 2dsdA1 LYS 81 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.55 2dsdA1 LYS 81 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2dsdA1 LYS 81 HE3 -0.12 0.00 -0.07 -0.04 2.99 2.77 2dsdA1 GLN 82 H 0.09 0.49 0.31 -0.55 8.47 8.82 2dsdA1 GLN 82 HA 0.14 0.09 0.76 -0.75 4.36 4.60 2dsdA1 GLN 82 HB2 0.04 0.09 0.11 -0.04 2.15 2.34 2dsdA1 GLN 82 HB3 0.06 0.05 -0.17 -0.04 2.02 1.91 2dsdA1 GLN 82 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 2dsdA1 GLN 82 HG3 -0.03 -0.01 -0.11 -0.04 2.39 2.20 2dsdA1 GLN 82 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 2dsdA1 GLN 82 HE22 0.02 0.01 -0.17 -0.04 7.69 7.51 2dsdA1 PHE 83 H -0.17 0.17 0.17 -0.55 8.34 7.96 2dsdA1 PHE 83 HA -0.59 0.07 0.36 -0.75 4.62 3.71 2dsdA1 PHE 83 HB2 -1.23 -0.01 0.05 -0.04 3.15 1.93 2dsdA1 PHE 83 HB3 -0.34 0.01 0.12 -0.04 3.06 2.80 2dsdA1 PHE 83 HD2 -0.30 -0.04 -0.24 -0.04 7.28 6.66 2dsdA1 PHE 83 HE2 -0.05 0.05 -0.25 -0.04 7.38 7.09 2dsdA1 PHE 83 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 2dsdA1 ARG 84 H -0.71 0.90 0.40 -0.55 8.46 8.50 2dsdA1 ARG 84 HA -0.28 0.20 0.92 -0.75 4.34 4.42 2dsdA1 ARG 84 HB2 -0.26 0.03 0.17 -0.04 1.90 1.80 2dsdA1 ARG 84 HB3 -0.21 -0.09 0.03 -0.04 1.80 1.49 2dsdA1 ARG 84 HG2 -0.14 0.21 -0.19 -0.04 1.67 1.51 2dsdA1 ARG 84 HG3 -0.12 -0.07 -0.02 -0.04 1.67 1.42 2dsdA1 ARG 84 HD2 -0.12 -0.08 0.01 -0.04 3.22 2.98 2dsdA1 ARG 84 HD3 -0.13 0.11 0.05 -0.04 3.22 3.21 2dsdA1 PRO 85 HA -0.28 0.06 0.43 -0.51 4.44 4.13 2dsdA1 PRO 85 HB2 -0.09 0.03 0.10 -0.04 2.28 2.27 2dsdA1 PRO 85 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2dsdA1 PRO 85 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2dsdA1 PRO 85 HG3 0.14 0.04 0.03 -0.04 2.03 2.21 2dsdA1 PRO 85 HD2 -0.16 0.09 0.20 -0.04 3.68 3.77 2dsdA1 PRO 85 HD3 -0.15 0.33 0.10 -0.04 3.65 3.88 2dsdA1 PRO 86 HA -0.07 0.09 0.39 -0.51 4.44 4.33 2dsdA1 PRO 86 HB2 -0.09 0.03 -0.06 -0.04 2.28 2.11 2dsdA1 PRO 86 HB3 -0.06 0.03 0.05 -0.04 2.02 2.00 2dsdA1 PRO 86 HG2 -0.09 0.03 0.01 -0.04 2.03 1.93 2dsdA1 PRO 86 HG3 -0.07 0.03 0.02 -0.04 2.03 1.97 2dsdA1 PRO 86 HD2 -0.17 0.07 -0.11 -0.04 3.68 3.43 2dsdA1 PRO 86 HD3 -0.14 0.11 0.11 -0.04 3.65 3.70 2dsdA1 MET 87 H -0.22 0.27 -0.46 -0.55 8.47 7.52 2dsdA1 MET 87 HA -0.09 0.15 0.69 -0.75 4.52 4.52 2dsdA1 MET 87 HB2 -0.21 0.10 0.03 -0.04 2.15 2.02 2dsdA1 MET 87 HB3 -0.12 0.03 -0.02 -0.04 2.03 1.87 2dsdA1 MET 87 HG2 -0.11 -0.10 -0.17 -0.04 2.63 2.22 2dsdA1 MET 87 HG3 -0.11 -0.02 -0.09 -0.04 2.56 2.30 2dsdA1 MET 87 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.95 2dsdA1 GLY 88 H -0.24 0.33 -0.13 -0.55 8.43 7.85 2dsdA1 GLY 88 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 2dsdA1 GLY 88 HA3 0.01 0.02 0.41 -0.51 4.01 3.95 2dsdA1 GLY 89 H -0.49 0.28 -0.16 -0.55 8.43 7.51 2dsdA1 GLY 89 HA2 0.27 0.07 0.42 -0.51 4.01 4.27 2dsdA1 GLY 89 HA3 0.04 0.18 0.25 -0.51 4.01 3.97 2dsdA1 TYR 90 H 0.35 0.26 0.11 -0.55 8.29 8.46 2dsdA1 TYR 90 HA 0.02 0.08 0.61 -0.75 4.56 4.52 2dsdA1 TYR 90 HB2 0.05 0.07 0.06 -0.04 3.06 3.19 2dsdA1 TYR 90 HB3 0.04 -0.01 -0.15 -0.04 2.98 2.82 2dsdA1 TYR 90 HD2 0.14 0.00 -0.12 -0.04 7.15 7.14 2dsdA1 TYR 90 HE2 0.06 0.04 -0.05 -0.04 6.85 6.87 2dsdA1 CYS 91 H 0.02 0.52 0.25 -0.55 8.50 8.74 2dsdA1 CYS 91 HA -0.01 0.36 1.11 -0.75 4.58 5.29 2dsdA1 CYS 91 HB2 -0.05 0.01 0.06 -0.04 2.97 2.95 2dsdA1 CYS 91 HB3 -0.05 -0.04 -0.11 -0.04 2.97 2.73 2dsdA1 ILE 92 H -0.02 0.65 0.38 -0.55 8.25 8.71 2dsdA1 ILE 92 HA 0.00 0.25 0.83 -0.75 4.18 4.50 2dsdA1 ILE 92 HB -0.02 -0.08 0.18 -0.04 1.89 1.93 2dsdA1 ILE 92 HG12 0.02 0.03 -0.12 -0.04 1.49 1.38 2dsdA1 ILE 92 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 2dsdA1 ILE 92 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 2dsdA1 ILE 92 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2dsdA1 GLU 93 H -0.03 0.75 0.35 -0.55 8.60 9.13 2dsdA1 GLU 93 HA -0.19 0.01 0.96 -0.75 4.29 4.32 2dsdA1 GLU 93 HB2 -0.01 0.14 0.01 -0.04 2.09 2.18 2dsdA1 GLU 93 HB3 -0.03 -0.11 0.17 -0.04 1.99 1.98 2dsdA1 GLU 93 HG2 -0.05 -0.11 -0.15 -0.04 2.34 2.00 2dsdA1 GLU 93 HG3 -0.04 -0.07 -0.67 -0.04 2.34 1.52 2dsdA1 PHE 94 H -0.02 0.02 0.17 -0.55 8.34 7.96 2dsdA1 PHE 94 HA -0.03 0.22 0.79 -0.75 4.62 4.84 2dsdA1 PHE 94 HB2 -0.04 -0.16 0.06 -0.04 3.15 2.97 2dsdA1 PHE 94 HB3 -0.05 0.36 0.11 -0.04 3.06 3.44 2dsdA1 PHE 94 HD2 -0.08 0.07 0.02 -0.04 7.28 7.25 2dsdA1 PHE 94 HE2 -0.19 -0.00 -0.19 -0.04 7.38 6.96 2dsdA1 PHE 94 HZ -0.50 0.01 -0.06 -0.04 7.32 6.74 2dsdA1 PRO 95 HA 0.06 0.05 0.43 -0.51 4.44 4.47 2dsdA1 PRO 95 HB2 0.05 -0.08 0.06 -0.04 2.28 2.26 2dsdA1 PRO 95 HB3 0.05 0.07 -0.02 -0.04 2.02 2.08 2dsdA1 PRO 95 HG2 0.08 0.03 -0.00 -0.04 2.03 2.09 2dsdA1 PRO 95 HG3 0.08 0.06 -0.09 -0.04 2.03 2.04 2dsdA1 PRO 95 HD2 0.13 0.28 0.35 -0.04 3.68 4.41 2dsdA1 PRO 95 HD3 0.16 0.19 0.35 -0.04 3.65 4.30 2dsdA1 ALA 96 H 0.03 0.23 0.22 -0.55 8.40 8.34 2dsdA1 ALA 96 HA 0.03 0.08 0.71 -0.75 4.34 4.41 2dsdA1 ALA 96 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2dsdA1 GLY 97 H 0.03 0.44 0.27 -0.55 8.43 8.62 2dsdA1 GLY 97 HA2 0.02 0.13 0.57 -0.51 4.01 4.22 2dsdA1 GLY 97 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 2dsdA1 LEU 98 H 0.04 0.18 0.17 -0.55 8.37 8.21 2dsdA1 LEU 98 HA 0.05 0.15 0.87 -0.75 4.35 4.66 2dsdA1 LEU 98 HB2 0.08 -0.02 0.03 -0.04 1.64 1.69 2dsdA1 LEU 98 HB3 0.08 0.12 0.02 -0.04 1.64 1.82 2dsdA1 LEU 98 HG 0.07 -0.06 -0.08 -0.04 1.64 1.53 2dsdA1 LEU 98 HD13 0.22 0.01 -0.02 -0.04 0.93 1.11 2dsdA1 LEU 98 HD23 0.09 0.01 -0.13 -0.04 0.89 0.81 2dsdA1 ILE 99 H 0.05 0.56 0.33 -0.55 8.25 8.64 2dsdA1 ILE 99 HA 0.03 0.04 0.75 -0.75 4.18 4.24 2dsdA1 ILE 99 HB 0.05 0.09 0.13 -0.04 1.89 2.12 2dsdA1 ILE 99 HG12 0.04 -0.06 -0.20 -0.04 1.49 1.23 2dsdA1 ILE 99 HG13 0.06 -0.13 -0.19 -0.04 1.21 0.91 2dsdA1 ILE 99 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.71 2dsdA1 ILE 99 HD13 0.13 0.06 -0.25 -0.04 0.88 0.78 2dsdA1 ASP 100 H 0.02 0.10 0.12 -0.55 8.40 8.09 2dsdA1 ASP 100 HA 0.02 0.11 0.51 -0.75 4.63 4.51 2dsdA1 ASP 100 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2dsdA1 ASP 100 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2dsdA1 ASP 101 H 0.01 0.14 0.19 -0.55 8.40 8.19 2dsdA1 ASP 101 HA 0.01 -0.00 0.47 -0.75 4.63 4.36 2dsdA1 ASP 101 HB2 0.00 0.02 0.20 -0.04 2.71 2.89 2dsdA1 ASP 101 HB3 0.00 0.05 0.00 -0.04 2.70 2.71 2dsdA1 GLY 102 H 0.01 0.12 0.16 -0.55 8.43 8.17 2dsdA1 GLY 102 HA2 0.00 -0.00 0.35 -0.51 4.01 3.84 2dsdA1 GLY 102 HA3 0.00 0.15 0.59 -0.51 4.01 4.24 2dsdA1 GLU 103 H 0.00 0.46 -0.56 -0.55 8.60 7.95 2dsdA1 GLU 103 HA -0.00 0.06 0.56 -0.75 4.29 4.15 2dsdA1 GLU 103 HB2 0.00 0.03 -0.04 -0.04 2.09 2.04 2dsdA1 GLU 103 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 2dsdA1 GLU 103 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.16 2dsdA1 GLU 103 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2dsdA1 THR 104 H -0.01 0.11 0.18 -0.55 8.28 8.00 2dsdA1 THR 104 HA -0.04 0.25 0.65 -0.75 4.39 4.50 2dsdA1 THR 104 HB -0.03 0.15 0.10 -0.04 4.32 4.50 2dsdA1 THR 104 HG23 -0.02 -0.14 0.11 -0.04 1.22 1.13 2dsdA1 PRO 105 HA -0.03 0.08 0.28 -0.51 4.44 4.26 2dsdA1 PRO 105 HB2 -0.26 -0.00 0.03 -0.04 2.28 2.00 2dsdA1 PRO 105 HB3 -0.26 0.07 0.01 -0.04 2.02 1.80 2dsdA1 PRO 105 HG2 -0.64 0.09 0.06 -0.04 2.03 1.51 2dsdA1 PRO 105 HG3 -0.18 0.07 0.06 -0.04 2.03 1.95 2dsdA1 PRO 105 HD2 -0.14 0.08 0.18 -0.04 3.68 3.76 2dsdA1 PRO 105 HD3 -0.09 0.23 0.26 -0.04 3.65 4.01 2dsdA1 GLU 106 H -0.08 0.12 -0.31 -0.55 8.60 7.79 2dsdA1 GLU 106 HA -0.04 0.10 0.35 -0.75 4.29 3.95 2dsdA1 GLU 106 HB2 -0.04 -0.02 0.00 -0.04 2.09 1.99 2dsdA1 GLU 106 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.92 2dsdA1 GLU 106 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.27 2dsdA1 GLU 106 HG3 -0.06 0.01 -0.06 -0.04 2.34 2.20 2dsdA1 ALA 107 H -0.03 0.16 -0.19 -0.55 8.40 7.80 2dsdA1 ALA 107 HA -0.01 0.08 0.43 -0.75 4.34 4.09 2dsdA1 ALA 107 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2dsdA1 ALA 108 H -0.01 0.56 -0.13 -0.55 8.40 8.28 2dsdA1 ALA 108 HA 0.01 0.03 0.31 -0.75 4.34 3.93 2dsdA1 ALA 108 HB3 0.01 0.04 -0.08 -0.04 1.41 1.33 2dsdA1 ALA 109 H -0.01 0.45 -0.43 -0.55 8.40 7.87 2dsdA1 ALA 109 HA 0.00 0.01 0.26 -0.75 4.34 3.86 2dsdA1 ALA 109 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.39 2dsdA1 LEU 110 H -0.01 0.44 -0.17 -0.55 8.37 8.09 2dsdA1 LEU 110 HA 0.01 0.03 0.38 -0.75 4.35 4.01 2dsdA1 LEU 110 HB2 -0.00 0.09 0.14 -0.04 1.64 1.84 2dsdA1 LEU 110 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2dsdA1 LEU 110 HG -0.01 0.10 0.02 -0.04 1.64 1.71 2dsdA1 LEU 110 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2dsdA1 LEU 110 HD23 -0.00 0.01 -0.22 -0.04 0.89 0.64 2dsdA1 ARG 111 H 0.00 0.58 -0.14 -0.55 8.46 8.34 2dsdA1 ARG 111 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2dsdA1 ARG 111 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2dsdA1 ARG 111 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2dsdA1 ARG 111 HG2 0.01 0.01 -0.27 -0.04 1.67 1.38 2dsdA1 ARG 111 HG3 0.01 0.00 -0.01 -0.04 1.67 1.62 2dsdA1 ARG 111 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2dsdA1 ARG 111 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2dsdA1 GLU 112 H 0.01 0.66 -0.14 -0.55 8.60 8.58 2dsdA1 GLU 112 HA 0.01 0.02 0.35 -0.75 4.29 3.92 2dsdA1 GLU 112 HB2 0.01 0.26 0.04 -0.04 2.09 2.36 2dsdA1 GLU 112 HB3 0.02 0.01 -0.27 -0.04 1.99 1.71 2dsdA1 GLU 112 HG2 0.02 -0.05 -0.53 -0.04 2.34 1.73 2dsdA1 GLU 112 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 2dsdA1 LEU 113 H 0.02 0.38 -0.48 -0.55 8.37 7.73 2dsdA1 LEU 113 HA 0.04 0.03 0.42 -0.75 4.35 4.09 2dsdA1 LEU 113 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 2dsdA1 LEU 113 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2dsdA1 LEU 113 HG 0.11 0.00 -0.27 -0.04 1.64 1.44 2dsdA1 LEU 113 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.87 2dsdA1 LEU 113 HD23 0.03 -0.03 -0.23 -0.04 0.89 0.63 2dsdA1 GLU 114 H 0.02 0.48 -0.15 -0.55 8.60 8.41 2dsdA1 GLU 114 HA 0.03 -0.00 0.29 -0.75 4.29 3.86 2dsdA1 GLU 114 HB2 0.02 0.05 0.05 -0.04 2.09 2.17 2dsdA1 GLU 114 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 2dsdA1 GLU 114 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2dsdA1 GLU 114 HG3 0.01 0.01 -0.26 -0.04 2.34 2.06 2dsdA1 GLU 115 H 0.01 0.42 -0.26 -0.55 8.60 8.22 2dsdA1 GLU 115 HA -0.01 0.11 0.40 -0.75 4.29 4.03 2dsdA1 GLU 115 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2dsdA1 GLU 115 HB3 -0.01 -0.04 -0.09 -0.04 1.99 1.81 2dsdA1 GLU 115 HG2 -0.01 0.11 0.03 -0.04 2.34 2.44 2dsdA1 GLU 115 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2dsdA1 GLU 116 H 0.01 0.47 -0.21 -0.55 8.60 8.32 2dsdA1 GLU 116 HA -0.01 0.11 0.50 -0.75 4.29 4.14 2dsdA1 GLU 116 HB2 0.03 0.04 0.03 -0.04 2.09 2.14 2dsdA1 GLU 116 HB3 0.02 -0.05 0.04 -0.04 1.99 1.97 2dsdA1 GLU 116 HG2 -0.01 -0.07 -0.08 -0.04 2.34 2.14 2dsdA1 GLU 116 HG3 0.01 0.22 0.09 -0.04 2.34 2.62 2dsdA1 THR 117 H 0.01 0.18 -0.28 -0.55 8.28 7.64 2dsdA1 THR 117 HA -0.01 0.24 0.96 -0.75 4.39 4.82 2dsdA1 THR 117 HB 0.15 -0.03 -0.02 -0.04 4.32 4.37 2dsdA1 THR 117 HG23 0.10 0.01 -0.25 -0.04 1.22 1.03 2dsdA1 GLY 118 H -0.03 0.20 0.01 -0.55 8.43 8.07 2dsdA1 GLY 118 HA2 -0.07 0.21 0.16 -0.51 4.01 3.81 2dsdA1 GLY 118 HA3 -0.17 0.11 0.28 -0.51 4.01 3.72 2dsdA1 TYR 119 H 0.03 0.07 -0.35 -0.55 8.29 7.49 2dsdA1 TYR 119 HA 0.00 0.14 0.57 -0.75 4.56 4.52 2dsdA1 TYR 119 HB2 0.00 -0.02 -0.13 -0.04 3.06 2.87 2dsdA1 TYR 119 HB3 0.00 -0.02 -0.28 -0.04 2.98 2.65 2dsdA1 TYR 119 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.96 2dsdA1 TYR 119 HE2 0.00 0.08 -0.08 -0.04 6.85 6.82 2dsdA1 LYS 120 H 0.14 0.18 0.09 -0.55 8.42 8.28 2dsdA1 LYS 120 HA 0.05 0.13 0.72 -0.75 4.32 4.46 2dsdA1 LYS 120 HB2 0.05 -0.02 0.10 -0.04 1.87 1.96 2dsdA1 LYS 120 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 2dsdA1 LYS 120 HG2 0.02 -0.01 0.00 -0.04 1.46 1.44 2dsdA1 LYS 120 HG3 0.03 0.07 -0.12 -0.04 1.46 1.39 2dsdA1 LYS 120 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2dsdA1 LYS 120 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2dsdA1 LYS 120 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2dsdA1 LYS 120 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2dsdA1 GLY 121 H 0.03 0.18 0.11 -0.55 8.43 8.20 2dsdA1 GLY 121 HA2 0.01 0.16 1.02 -0.51 4.01 4.68 2dsdA1 GLY 121 HA3 0.00 0.02 0.20 -0.51 4.01 3.72 2dsdA1 ASP 122 H -0.01 0.68 0.36 -0.55 8.40 8.89 2dsdA1 ASP 122 HA -0.00 0.15 0.92 -0.75 4.63 4.94 2dsdA1 ASP 122 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.67 2dsdA1 ASP 122 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2dsdA1 ILE 123 H -0.01 0.12 0.14 -0.55 8.25 7.95 2dsdA1 ILE 123 HA -0.02 0.10 0.59 -0.75 4.18 4.10 2dsdA1 ILE 123 HB -0.02 0.01 0.06 -0.04 1.89 1.90 2dsdA1 ILE 123 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.47 2dsdA1 ILE 123 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.09 2dsdA1 ILE 123 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 2dsdA1 ILE 123 HD13 -0.02 0.04 -0.08 -0.04 0.88 0.77 2dsdA1 ALA 124 H -0.02 0.66 0.48 -0.55 8.40 8.97 2dsdA1 ALA 124 HA -0.01 0.14 0.85 -0.75 4.34 4.57 2dsdA1 ALA 124 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.29 2dsdA1 GLU 125 H -0.02 0.41 0.40 -0.55 8.60 8.84 2dsdA1 GLU 125 HA -0.01 0.06 0.51 -0.75 4.29 4.09 2dsdA1 GLU 125 HB2 -0.01 0.08 0.18 -0.04 2.09 2.29 2dsdA1 GLU 125 HB3 -0.01 0.19 -0.04 -0.04 1.99 2.09 2dsdA1 GLU 125 HG2 -0.01 -0.12 -0.08 -0.04 2.34 2.08 2dsdA1 GLU 125 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 2dsdA1 CYS 126 H -0.01 0.18 0.21 -0.55 8.50 8.33 2dsdA1 CYS 126 HA -0.02 0.14 0.85 -0.75 4.58 4.79 2dsdA1 CYS 126 HB2 -0.04 -0.06 -0.03 -0.04 2.97 2.80 2dsdA1 CYS 126 HB3 -0.03 0.05 0.02 -0.04 2.97 2.96 2dsdA1 SER 127 H 0.06 0.15 0.17 -0.55 8.46 8.29 2dsdA1 SER 127 HA 0.03 0.17 0.77 -0.75 4.49 4.72 2dsdA1 SER 127 HB2 0.03 0.01 0.19 -0.04 3.95 4.14 2dsdA1 SER 127 HB3 0.02 0.11 -0.08 -0.04 3.93 3.93 2dsdA1 PRO 128 HA 0.12 0.06 0.55 -0.51 4.44 4.67 2dsdA1 PRO 128 HB2 0.01 0.11 0.08 -0.04 2.28 2.43 2dsdA1 PRO 128 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2dsdA1 PRO 128 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 2dsdA1 PRO 128 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2dsdA1 PRO 128 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2dsdA1 PRO 128 HD3 0.03 0.13 0.12 -0.04 3.65 3.89 2dsdA1 ALA 129 H -0.02 0.10 0.13 -0.55 8.40 8.05 2dsdA1 ALA 129 HA -0.48 0.22 0.51 -0.75 4.34 3.83 2dsdA1 ALA 129 HB3 -0.17 -0.02 0.02 -0.04 1.41 1.20 2dsdA1 VAL 130 H -0.13 0.67 0.42 -0.55 8.24 8.64 2dsdA1 VAL 130 HA -0.04 0.19 0.99 -0.75 4.13 4.52 2dsdA1 VAL 130 HB -0.01 0.04 -0.02 -0.04 2.12 2.09 2dsdA1 VAL 130 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.81 2dsdA1 VAL 130 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.87 2dsdA1 CYS 131 H -0.03 0.15 0.14 -0.55 8.50 8.21 2dsdA1 CYS 131 HA -0.03 0.23 0.76 -0.75 4.58 4.79 2dsdA1 CYS 131 HB2 -0.02 -0.03 -0.01 -0.04 2.97 2.87 2dsdA1 CYS 131 HB3 -0.03 0.05 0.02 -0.04 2.97 2.97 2dsdA1 MET 132 H -0.01 0.72 0.28 -0.55 8.47 8.92 2dsdA1 MET 132 HA 0.01 0.09 0.54 -0.75 4.52 4.40 2dsdA1 MET 132 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2dsdA1 MET 132 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.94 2dsdA1 MET 132 HG2 -0.00 0.05 -0.20 -0.04 2.63 2.45 2dsdA1 MET 132 HG3 0.01 -0.04 -0.15 -0.04 2.56 2.33 2dsdA1 MET 132 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2dsdA1 ASP 133 H 0.01 0.16 -0.12 -0.55 8.40 7.89 2dsdA1 ASP 133 HA 0.02 0.17 0.53 -0.75 4.63 4.59 2dsdA1 ASP 133 HB2 0.02 0.10 -0.23 -0.04 2.71 2.56 2dsdA1 ASP 133 HB3 0.03 -0.11 0.17 -0.04 2.70 2.75 2dsdA1 PRO 134 HA -0.03 0.24 0.46 -0.51 4.44 4.59 2dsdA1 PRO 134 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.23 2dsdA1 PRO 134 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2dsdA1 PRO 134 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 2dsdA1 PRO 134 HG3 -0.01 0.09 0.01 -0.04 2.03 2.07 2dsdA1 PRO 134 HD2 0.01 0.16 0.00 -0.04 3.68 3.81 2dsdA1 PRO 134 HD3 -0.01 0.15 -0.11 -0.04 3.65 3.64 2dsdA1 GLY 135 H 0.05 0.08 -0.27 -0.55 8.43 7.74 2dsdA1 GLY 135 HA2 0.08 0.14 0.49 -0.51 4.01 4.21 2dsdA1 GLY 135 HA3 0.19 -0.00 0.29 -0.51 4.01 3.98 2dsdA1 LEU 136 H 0.09 0.31 -0.38 -0.55 8.37 7.84 2dsdA1 LEU 136 HA 0.26 0.24 0.96 -0.75 4.35 5.05 2dsdA1 LEU 136 HB2 0.10 0.02 -0.10 -0.04 1.64 1.62 2dsdA1 LEU 136 HB3 0.07 -0.02 0.09 -0.04 1.64 1.74 2dsdA1 LEU 136 HG 0.06 -0.05 -0.26 -0.04 1.64 1.35 2dsdA1 LEU 136 HD13 0.05 0.02 0.04 -0.04 0.93 0.99 2dsdA1 LEU 136 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2dsdA1 SER 137 H 0.05 0.76 0.34 -0.55 8.46 9.07 2dsdA1 SER 137 HA 0.05 0.35 1.16 -0.75 4.49 5.29 2dsdA1 SER 137 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2dsdA1 SER 137 HB3 0.04 0.02 -0.13 -0.04 3.93 3.82 2dsdA1 ASN 138 H 0.02 0.37 0.24 -0.55 8.53 8.61 2dsdA1 ASN 138 HA -0.02 0.18 0.59 -0.75 4.76 4.75 2dsdA1 ASN 138 HB2 -0.02 0.04 0.13 -0.04 2.88 2.99 2dsdA1 ASN 138 HB3 -0.01 0.05 0.06 -0.04 2.79 2.86 2dsdA1 ASN 138 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2dsdA1 ASN 138 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 2dsdA1 CYS 139 H 0.01 0.01 -0.54 -0.55 8.50 7.43 2dsdA1 CYS 139 HA 0.00 0.04 0.49 -0.75 4.58 4.36 2dsdA1 CYS 139 HB2 0.01 -0.05 0.07 -0.04 2.97 2.96 2dsdA1 CYS 139 HB3 0.01 0.04 -0.04 -0.04 2.97 2.94 2dsdA1 THR 140 H -0.02 0.12 0.34 -0.55 8.28 8.17 2dsdA1 THR 140 HA -0.04 0.30 0.96 -0.75 4.39 4.85 2dsdA1 THR 140 HB -0.11 -0.02 -0.09 -0.04 4.32 4.06 2dsdA1 THR 140 HG23 -0.05 0.03 -0.31 -0.04 1.22 0.85 2dsdA1 ILE 141 H -0.09 0.66 0.35 -0.55 8.25 8.62 2dsdA1 ILE 141 HA -0.06 0.17 0.86 -0.75 4.18 4.39 2dsdA1 ILE 141 HB 0.00 -0.02 -0.12 -0.04 1.89 1.72 2dsdA1 ILE 141 HG12 -0.01 -0.00 -0.19 -0.04 1.49 1.25 2dsdA1 ILE 141 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.95 2dsdA1 ILE 141 HG23 0.01 -0.07 -0.33 -0.04 0.93 0.50 2dsdA1 ILE 141 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 2dsdA1 HIS 142 H 0.06 0.42 0.36 -0.55 8.41 8.71 2dsdA1 HIS 142 HA -0.01 0.33 0.86 -0.75 4.63 5.05 2dsdA1 HIS 142 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.30 2dsdA1 HIS 142 HB3 -0.02 -0.03 -0.07 -0.04 3.20 3.04 2dsdA1 HIS 142 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.81 2dsdA1 HIS 142 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.60 2dsdA1 ILE 143 H 0.04 0.26 0.07 -0.55 8.25 8.07 2dsdA1 ILE 143 HA -0.05 0.24 0.87 -0.75 4.18 4.48 2dsdA1 ILE 143 HB -0.02 -0.00 0.11 -0.04 1.89 1.93 2dsdA1 ILE 143 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 2dsdA1 ILE 143 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.90 2dsdA1 ILE 143 HG23 -0.17 0.00 -0.22 -0.04 0.93 0.50 2dsdA1 ILE 143 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2dsdA1 VAL 144 H -0.06 0.58 0.30 -0.55 8.24 8.51 2dsdA1 VAL 144 HA -0.04 0.24 1.01 -0.75 4.13 4.59 2dsdA1 VAL 144 HB -0.04 -0.02 0.07 -0.04 2.12 2.08 2dsdA1 VAL 144 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2dsdA1 VAL 144 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.67 2dsdA1 THR 145 H -0.05 0.52 0.30 -0.55 8.28 8.50 2dsdA1 THR 145 HA -0.11 0.17 0.84 -0.75 4.39 4.53 2dsdA1 THR 145 HB -0.03 -0.14 0.19 -0.04 4.32 4.29 2dsdA1 THR 145 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 2dsdA1 VAL 146 H -0.07 0.72 0.33 -0.55 8.24 8.67 2dsdA1 VAL 146 HA -0.03 0.14 1.03 -0.75 4.13 4.52 2dsdA1 VAL 146 HB -0.04 -0.01 -0.11 -0.04 2.12 1.92 2dsdA1 VAL 146 HG13 -0.02 0.00 -0.33 -0.04 0.97 0.59 2dsdA1 VAL 146 HG23 -0.03 -0.02 -0.39 -0.04 0.95 0.47 2dsdA1 THR 147 H -0.02 0.69 0.33 -0.55 8.28 8.72 2dsdA1 THR 147 HA -0.04 0.22 1.10 -0.75 4.39 4.92 2dsdA1 THR 147 HB -0.02 0.02 0.05 -0.04 4.32 4.33 2dsdA1 THR 147 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 2dsdA1 ILE 148 H -0.07 0.74 0.36 -0.55 8.25 8.73 2dsdA1 ILE 148 HA -0.05 0.20 0.97 -0.75 4.18 4.55 2dsdA1 ILE 148 HB -0.24 -0.10 -0.02 -0.04 1.89 1.49 2dsdA1 ILE 148 HG12 -0.07 0.07 -0.40 -0.04 1.49 1.05 2dsdA1 ILE 148 HG13 -0.09 -0.11 -0.57 -0.04 1.21 0.39 2dsdA1 ILE 148 HG23 -0.29 0.06 -0.22 -0.04 0.93 0.44 2dsdA1 ILE 148 HD13 -0.30 0.01 -0.28 -0.04 0.88 0.27 2dsdA1 ASN 149 H -0.02 0.26 0.14 -0.55 8.53 8.37 2dsdA1 ASN 149 HA -0.02 0.20 0.89 -0.75 4.76 5.07 2dsdA1 ASN 149 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 2dsdA1 ASN 149 HB3 0.01 0.02 0.24 -0.04 2.79 3.02 2dsdA1 ASN 149 HD21 0.01 0.04 -0.04 -0.04 7.03 6.99 2dsdA1 ASN 149 HD22 0.01 0.04 0.04 -0.04 7.74 7.80 2dsdA1 GLY 150 H -0.03 0.45 0.24 -0.55 8.43 8.54 2dsdA1 GLY 150 HA2 0.01 0.16 0.30 -0.51 4.01 3.97 2dsdA1 GLY 150 HA3 -0.02 0.00 0.18 -0.51 4.01 3.67 2dsdA1 ASP 151 H 0.01 0.07 -0.18 -0.55 8.40 7.75 2dsdA1 ASP 151 HA 0.02 0.16 0.52 -0.75 4.63 4.58 2dsdA1 ASP 151 HB2 0.01 -0.00 0.01 -0.04 2.71 2.70 2dsdA1 ASP 151 HB3 0.02 0.03 0.08 -0.04 2.70 2.78 2dsdA1 ASP 152 H 0.02 0.19 -0.31 -0.55 8.40 7.75 2dsdA1 ASP 152 HA 0.02 0.03 0.44 -0.75 4.63 4.35 2dsdA1 ASP 152 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 2dsdA1 ASP 152 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 2dsdA1 ALA 153 H 0.02 0.13 0.19 -0.55 8.40 8.18 2dsdA1 ALA 153 HA 0.02 0.18 0.42 -0.75 4.34 4.21 2dsdA1 ALA 153 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2dsdA1 GLU 154 H 0.02 0.00 -0.27 -0.55 8.60 7.82 2dsdA1 GLU 154 HA 0.02 0.15 0.51 -0.75 4.29 4.21 2dsdA1 GLU 154 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 2dsdA1 GLU 154 HB3 0.02 0.07 0.01 -0.04 1.99 2.06 2dsdA1 GLU 154 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2dsdA1 GLU 154 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 2dsdA1 ASN 155 H 0.05 0.19 -0.37 -0.55 8.53 7.85 2dsdA1 ASN 155 HA 0.09 0.18 0.60 -0.75 4.76 4.88 2dsdA1 ASN 155 HB2 0.09 0.17 0.03 -0.04 2.88 3.13 2dsdA1 ASN 155 HB3 0.26 -0.02 0.05 -0.04 2.79 3.04 2dsdA1 ASN 155 HD21 0.06 0.09 0.08 -0.04 7.03 7.23 2dsdA1 ASN 155 HD22 0.05 0.31 0.10 -0.04 7.74 8.16 2dsdA1 ALA 156 H 0.03 0.16 -0.69 -0.55 8.40 7.36 2dsdA1 ALA 156 HA 0.04 0.07 0.36 -0.75 4.34 4.05 2dsdA1 ALA 156 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 2dsdA1 ARG 157 H -0.00 0.15 -0.18 -0.55 8.46 7.88 2dsdA1 ARG 157 HA -0.02 0.22 0.79 -0.75 4.34 4.58 2dsdA1 ARG 157 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.94 2dsdA1 ARG 157 HB3 -0.02 0.02 0.02 -0.04 1.80 1.78 2dsdA1 ARG 157 HG2 0.00 0.10 -0.34 -0.04 1.67 1.39 2dsdA1 ARG 157 HG3 -0.00 -0.06 -0.08 -0.04 1.67 1.49 2dsdA1 ARG 157 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2dsdA1 ARG 157 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2dsdA1 PRO 158 HA -0.14 0.07 0.46 -0.51 4.44 4.33 2dsdA1 PRO 158 HB2 -0.50 0.12 0.05 -0.04 2.28 1.90 2dsdA1 PRO 158 HB3 -0.67 -0.04 -0.25 -0.04 2.02 1.03 2dsdA1 PRO 158 HG2 -0.36 -0.04 -0.03 -0.04 2.03 1.56 2dsdA1 PRO 158 HG3 -0.12 0.13 -0.17 -0.04 2.03 1.83 2dsdA1 PRO 158 HD2 -0.10 0.04 0.11 -0.04 3.68 3.69 2dsdA1 PRO 158 HD3 -0.03 0.39 -0.25 -0.04 3.65 3.73 2dsdA1 LYS 159 H -0.08 0.17 0.20 -0.55 8.42 8.15 2dsdA1 LYS 159 HA -0.06 0.19 0.90 -0.75 4.32 4.59 2dsdA1 LYS 159 HB2 -0.03 -0.05 0.21 -0.04 1.87 1.95 2dsdA1 LYS 159 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2dsdA1 LYS 159 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 2dsdA1 LYS 159 HG3 -0.04 0.04 -0.26 -0.04 1.46 1.16 2dsdA1 LYS 159 HD2 -0.03 0.06 0.15 -0.04 1.69 1.83 2dsdA1 LYS 159 HD3 -0.02 -0.07 0.07 -0.04 1.68 1.61 2dsdA1 LYS 159 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 2dsdA1 LYS 159 HE3 -0.02 0.06 0.03 -0.04 2.99 3.02 2dsdA1 PRO 160 HA -0.05 -0.00 0.10 -0.51 4.44 3.98 2dsdA1 PRO 160 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.15 2dsdA1 PRO 160 HB3 -0.03 0.06 -0.22 -0.04 2.02 1.79 2dsdA1 PRO 160 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 2dsdA1 PRO 160 HG3 -0.08 0.16 -0.30 -0.04 2.03 1.76 2dsdA1 PRO 160 HD2 -0.04 0.00 0.19 -0.04 3.68 3.79 2dsdA1 PRO 160 HD3 -0.09 0.52 0.11 -0.04 3.65 4.15 2dsdA1 LYS 161 H -0.03 0.47 0.17 -0.55 8.42 8.48 2dsdA1 LYS 161 HA -0.02 0.15 0.82 -0.75 4.32 4.51 2dsdA1 LYS 161 HB2 -0.02 0.05 0.02 -0.04 1.87 1.88 2dsdA1 LYS 161 HB3 -0.02 -0.12 0.24 -0.04 1.79 1.85 2dsdA1 LYS 161 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.45 2dsdA1 LYS 161 HG3 -0.02 0.09 0.00 -0.04 1.46 1.50 2dsdA1 LYS 161 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 2dsdA1 LYS 161 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 2dsdA1 LYS 161 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2dsdA1 LYS 161 HE3 -0.01 0.15 -0.03 -0.04 2.99 3.06 2dsdA1 PRO 162 HA -0.05 -0.05 0.39 -0.51 4.44 4.21 2dsdA1 PRO 162 HB2 -0.17 0.13 0.05 -0.04 2.28 2.25 2dsdA1 PRO 162 HB3 -0.07 -0.05 0.03 -0.04 2.02 1.89 2dsdA1 PRO 162 HG2 -0.10 0.01 0.08 -0.04 2.03 1.97 2dsdA1 PRO 162 HG3 -0.06 -0.01 0.08 -0.04 2.03 2.00 2dsdA1 PRO 162 HD2 -0.03 0.16 -0.04 -0.04 3.68 3.73 2dsdA1 PRO 162 HD3 -0.03 0.09 -0.11 -0.04 3.65 3.56 2dsdA1 GLY 163 H -0.07 0.02 0.09 -0.55 8.43 7.92 2dsdA1 GLY 163 HA2 -0.04 0.16 0.46 -0.51 4.01 4.08 2dsdA1 GLY 163 HA3 -0.04 -0.04 0.37 -0.51 4.01 3.78 2dsdA1 ASP 164 H -0.03 0.10 0.12 -0.55 8.40 8.05 2dsdA1 ASP 164 HA -0.06 0.08 0.50 -0.75 4.63 4.40 2dsdA1 ASP 164 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 2dsdA1 ASP 164 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2dsdA1 GLY 165 H -0.17 0.22 0.23 -0.55 8.43 8.17 2dsdA1 GLY 165 HA2 -0.14 0.01 0.29 -0.51 4.01 3.66 2dsdA1 GLY 165 HA3 -0.03 0.06 0.47 -0.51 4.01 4.00 2dsdA1 GLU 166 H -0.40 0.38 -0.32 -0.55 8.60 7.71 2dsdA1 GLU 166 HA -0.18 0.15 0.77 -0.75 4.29 4.27 2dsdA1 GLU 166 HB2 -0.14 -0.02 -0.17 -0.04 2.09 1.72 2dsdA1 GLU 166 HB3 -0.18 -0.05 0.01 -0.04 1.99 1.72 2dsdA1 GLU 166 HG2 -0.08 0.03 -0.26 -0.04 2.34 2.00 2dsdA1 GLU 166 HG3 -0.07 0.04 -0.05 -0.04 2.34 2.22 2dsdA1 PHE 167 H 0.04 0.24 0.10 -0.55 8.34 8.17 2dsdA1 PHE 167 HA 0.01 0.17 0.88 -0.75 4.62 4.94 2dsdA1 PHE 167 HB2 0.02 -0.03 0.15 -0.04 3.15 3.24 2dsdA1 PHE 167 HB3 0.03 0.02 0.01 -0.04 3.06 3.08 2dsdA1 PHE 167 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.22 2dsdA1 PHE 167 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.29 2dsdA1 PHE 167 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.18 2dsdA1 VAL 168 H 0.07 0.25 0.10 -0.55 8.24 8.11 2dsdA1 VAL 168 HA 0.10 0.26 1.15 -0.75 4.13 4.88 2dsdA1 VAL 168 HB 0.02 0.02 0.06 -0.04 2.12 2.17 2dsdA1 VAL 168 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 2dsdA1 VAL 168 HG23 0.02 -0.04 -0.24 -0.04 0.95 0.64 2dsdA1 GLU 169 H 0.10 0.61 0.39 -0.55 8.60 9.16 2dsdA1 GLU 169 HA 0.05 0.19 0.97 -0.75 4.29 4.75 2dsdA1 GLU 169 HB2 0.09 -0.01 0.07 -0.04 2.09 2.20 2dsdA1 GLU 169 HB3 0.07 -0.09 0.10 -0.04 1.99 2.02 2dsdA1 GLU 169 HG2 0.03 0.04 0.09 -0.04 2.34 2.47 2dsdA1 GLU 169 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2dsdA1 VAL 170 H 0.03 0.19 0.22 -0.55 8.24 8.13 2dsdA1 VAL 170 HA 0.05 0.23 1.08 -0.75 4.13 4.74 2dsdA1 VAL 170 HB 0.03 -0.01 0.19 -0.04 2.12 2.28 2dsdA1 VAL 170 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 2dsdA1 VAL 170 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 2dsdA1 ILE 171 H 0.05 0.72 0.24 -0.55 8.25 8.72 2dsdA1 ILE 171 HA 0.04 0.18 1.00 -0.75 4.18 4.65 2dsdA1 ILE 171 HB 0.03 -0.06 -0.00 -0.04 1.89 1.81 2dsdA1 ILE 171 HG12 0.02 0.05 -0.16 -0.04 1.49 1.36 2dsdA1 ILE 171 HG13 0.04 -0.08 -0.74 -0.04 1.21 0.38 2dsdA1 ILE 171 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 2dsdA1 ILE 171 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.69 2dsdA1 SER 172 H 0.04 0.21 0.12 -0.55 8.46 8.29 2dsdA1 SER 172 HA 0.05 0.23 0.97 -0.75 4.49 4.98 2dsdA1 SER 172 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 2dsdA1 SER 172 HB3 0.02 -0.04 -0.11 -0.04 3.93 3.76 2dsdA1 LEU 173 H 0.04 0.70 0.34 -0.55 8.37 8.90 2dsdA1 LEU 173 HA 0.03 0.23 0.93 -0.75 4.35 4.79 2dsdA1 LEU 173 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 2dsdA1 LEU 173 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 2dsdA1 LEU 173 HG 0.02 0.00 -0.40 -0.04 1.64 1.22 2dsdA1 LEU 173 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 2dsdA1 LEU 173 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 2dsdA1 PRO 174 HA 0.06 0.19 0.55 -0.51 4.44 4.73 2dsdA1 PRO 174 HB2 0.04 -0.16 0.08 -0.04 2.28 2.19 2dsdA1 PRO 174 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 2dsdA1 PRO 174 HG2 0.04 0.06 0.06 -0.04 2.03 2.16 2dsdA1 PRO 174 HG3 0.05 0.11 0.05 -0.04 2.03 2.19 2dsdA1 PRO 174 HD2 0.03 0.07 0.11 -0.04 3.68 3.85 2dsdA1 PRO 174 HD3 0.03 0.25 0.25 -0.04 3.65 4.14 2dsdA1 LYS 175 H 0.06 0.76 0.38 -0.55 8.42 9.06 2dsdA1 LYS 175 HA 0.05 0.04 0.37 -0.75 4.32 4.02 2dsdA1 LYS 175 HB2 0.06 0.03 -0.09 -0.04 1.87 1.83 2dsdA1 LYS 175 HB3 0.04 -0.00 0.09 -0.04 1.79 1.87 2dsdA1 LYS 175 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.26 2dsdA1 LYS 175 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.46 2dsdA1 LYS 175 HD2 0.07 0.01 -0.08 -0.04 1.69 1.64 2dsdA1 LYS 175 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2dsdA1 LYS 175 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 2dsdA1 LYS 175 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2dsdA1 ASN 176 H 0.01 0.10 -0.22 -0.55 8.53 7.87 2dsdA1 ASN 176 HA -0.06 0.13 0.38 -0.75 4.76 4.46 2dsdA1 ASN 176 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.80 2dsdA1 ASN 176 HB3 -0.08 0.06 -0.00 -0.04 2.79 2.73 2dsdA1 ASN 176 HD21 -0.95 -0.00 0.02 -0.04 7.03 6.06 2dsdA1 ASN 176 HD22 -0.36 0.03 0.01 -0.04 7.74 7.37 2dsdA1 ASP 177 H 0.01 0.22 -0.36 -0.55 8.40 7.72 2dsdA1 ASP 177 HA -0.02 0.19 0.81 -0.75 4.63 4.86 2dsdA1 ASP 177 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.59 2dsdA1 ASP 177 HB3 0.01 0.02 0.06 -0.04 2.70 2.76 2dsdA1 LEU 178 H -0.01 0.37 -0.24 -0.55 8.37 7.94 2dsdA1 LEU 178 HA 0.00 0.02 0.27 -0.75 4.35 3.88 2dsdA1 LEU 178 HB2 0.03 0.09 0.00 -0.04 1.64 1.72 2dsdA1 LEU 178 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 2dsdA1 LEU 178 HG -0.02 -0.04 -0.28 -0.04 1.64 1.26 2dsdA1 LEU 178 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.83 2dsdA1 LEU 178 HD23 0.18 0.00 -0.08 -0.04 0.89 0.95 2dsdA1 LEU 179 H -0.08 0.21 -0.18 -0.55 8.37 7.77 2dsdA1 LEU 179 HA -0.19 0.06 0.40 -0.75 4.35 3.87 2dsdA1 LEU 179 HB2 -0.21 0.13 -0.05 -0.04 1.64 1.47 2dsdA1 LEU 179 HB3 -0.11 0.00 0.05 -0.04 1.64 1.55 2dsdA1 LEU 179 HG -0.06 -0.00 -0.27 -0.04 1.64 1.26 2dsdA1 LEU 179 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 2dsdA1 LEU 179 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 2dsdA1 GLN 180 H -0.03 0.16 -0.17 -0.55 8.47 7.88 2dsdA1 GLN 180 HA 0.01 0.06 0.40 -0.75 4.36 4.07 2dsdA1 GLN 180 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 2dsdA1 GLN 180 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 2dsdA1 GLN 180 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 2dsdA1 GLN 180 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 2dsdA1 GLN 180 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.95 2dsdA1 GLN 180 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2dsdA1 ARG 181 H -0.00 0.58 -0.11 -0.55 8.46 8.37 2dsdA1 ARG 181 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2dsdA1 ARG 181 HB2 0.01 0.10 0.04 -0.04 1.90 2.01 2dsdA1 ARG 181 HB3 0.01 -0.03 0.02 -0.04 1.80 1.77 2dsdA1 ARG 181 HG2 0.01 0.04 0.05 -0.04 1.67 1.74 2dsdA1 ARG 181 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 2dsdA1 ARG 181 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2dsdA1 ARG 181 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2dsdA1 LEU 182 H 0.00 0.41 -0.42 -0.55 8.37 7.82 2dsdA1 LEU 182 HA 0.03 0.04 0.54 -0.75 4.35 4.21 2dsdA1 LEU 182 HB2 -0.01 0.16 0.17 -0.04 1.64 1.92 2dsdA1 LEU 182 HB3 0.11 -0.08 -0.06 -0.04 1.64 1.57 2dsdA1 LEU 182 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 2dsdA1 LEU 182 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.64 2dsdA1 LEU 182 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2dsdA1 ASP 183 H 0.05 0.47 -0.09 -0.55 8.40 8.28 2dsdA1 ASP 183 HA 0.10 0.02 0.44 -0.75 4.63 4.43 2dsdA1 ASP 183 HB2 0.05 0.15 0.18 -0.04 2.71 3.06 2dsdA1 ASP 183 HB3 0.05 -0.04 0.00 -0.04 2.70 2.68 2dsdA1 ALA 184 H 0.03 0.31 -0.40 -0.55 8.40 7.79 2dsdA1 ALA 184 HA 0.02 0.04 0.44 -0.75 4.34 4.09 2dsdA1 ALA 184 HB3 0.02 0.05 0.07 -0.04 1.41 1.50 2dsdA1 LEU 185 H 0.02 0.36 -0.18 -0.55 8.37 8.03 2dsdA1 LEU 185 HA 0.01 0.04 0.41 -0.75 4.35 4.05 2dsdA1 LEU 185 HB2 0.02 0.09 0.03 -0.04 1.64 1.73 2dsdA1 LEU 185 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 2dsdA1 LEU 185 HG 0.01 0.12 0.08 -0.04 1.64 1.82 2dsdA1 LEU 185 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2dsdA1 LEU 185 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2dsdA1 VAL 186 H 0.02 0.33 -0.42 -0.55 8.24 7.62 2dsdA1 VAL 186 HA -0.01 0.00 0.32 -0.75 4.13 3.70 2dsdA1 VAL 186 HB 0.01 0.08 0.04 -0.04 2.12 2.22 2dsdA1 VAL 186 HG13 -0.03 0.08 -0.15 -0.04 0.97 0.83 2dsdA1 VAL 186 HG23 0.00 0.02 -0.12 -0.04 0.95 0.82 2dsdA1 ALA 187 H 0.02 0.30 -0.18 -0.55 8.40 7.99 2dsdA1 ALA 187 HA 0.03 0.13 0.59 -0.75 4.34 4.33 2dsdA1 ALA 187 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 2dsdA1 GLU 188 H 0.02 0.31 -0.03 -0.55 8.60 8.35 2dsdA1 GLU 188 HA 0.02 0.09 0.43 -0.75 4.29 4.07 2dsdA1 GLU 188 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 2dsdA1 GLU 188 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 2dsdA1 GLU 188 HG2 0.01 0.06 0.10 -0.04 2.34 2.47 2dsdA1 GLU 188 HG3 -0.00 0.01 -0.13 -0.04 2.34 2.18 2dsdA1 GLU 189 H 0.02 0.23 -0.25 -0.55 8.60 8.05 2dsdA1 GLU 189 HA 0.02 0.24 0.93 -0.75 4.29 4.72 2dsdA1 GLU 189 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 2dsdA1 GLU 189 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 2dsdA1 GLU 189 HG2 -0.04 0.04 -0.07 -0.04 2.34 2.23 2dsdA1 GLU 189 HG3 -0.02 -0.07 -0.20 -0.04 2.34 2.02 2dsdA1 HIS 190 H 0.09 0.25 -0.32 -0.55 8.41 7.88 2dsdA1 HIS 190 HA 0.01 0.09 0.36 -0.75 4.63 4.34 2dsdA1 HIS 190 HB2 0.01 -0.05 -0.07 -0.04 3.26 3.12 2dsdA1 HIS 190 HB3 0.03 0.16 0.07 -0.04 3.20 3.42 2dsdA1 HIS 190 HD2 0.05 -0.01 0.09 -0.04 6.97 7.05 2dsdA1 HIS 190 HE1 0.00 -0.05 0.03 -0.04 7.75 7.69 2dsdA1 LEU 191 H 0.00 -0.08 -0.41 -0.55 8.37 7.33 2dsdA1 LEU 191 HA -0.02 0.12 0.40 -0.75 4.35 4.10 2dsdA1 LEU 191 HB2 -0.00 0.15 0.01 -0.04 1.64 1.75 2dsdA1 LEU 191 HB3 -0.01 -0.08 -0.20 -0.04 1.64 1.31 2dsdA1 LEU 191 HG 0.00 0.03 -0.08 -0.04 1.64 1.55 2dsdA1 LEU 191 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.79 2dsdA1 LEU 191 HD23 0.07 0.06 -0.23 -0.04 0.89 0.76 2dsdA1 THR 192 H -0.03 0.39 0.28 -0.55 8.28 8.38 2dsdA1 THR 192 HA -0.08 0.14 0.83 -0.75 4.39 4.52 2dsdA1 THR 192 HB -0.07 -0.10 -0.02 -0.04 4.32 4.08 2dsdA1 THR 192 HG23 -0.09 0.02 0.02 -0.04 1.22 1.14 2dsdA1 VAL 193 H -0.06 0.19 0.13 -0.55 8.24 7.95 2dsdA1 VAL 193 HA -0.03 0.14 0.88 -0.75 4.13 4.37 2dsdA1 VAL 193 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 2dsdA1 VAL 193 HG13 0.08 0.08 -0.05 -0.04 0.97 1.04 2dsdA1 VAL 193 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 2dsdA1 ASP 194 H -0.07 0.48 0.29 -0.55 8.40 8.54 2dsdA1 ASP 194 HA -0.04 0.14 0.54 -0.75 4.63 4.51 2dsdA1 ASP 194 HB2 -0.08 0.18 0.15 -0.04 2.71 2.92 2dsdA1 ASP 194 HB3 -0.14 -0.19 0.20 -0.04 2.70 2.53 2dsdA1 ALA 195 H -0.01 0.22 0.18 -0.55 8.40 8.24 2dsdA1 ALA 195 HA 0.04 0.13 0.42 -0.75 4.34 4.18 2dsdA1 ALA 195 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2dsdA1 ARG 196 H 0.03 0.10 -0.14 -0.55 8.46 7.90 2dsdA1 ARG 196 HA 0.12 0.13 0.44 -0.75 4.34 4.28 2dsdA1 ARG 196 HB2 0.11 -0.05 0.05 -0.04 1.90 1.97 2dsdA1 ARG 196 HB3 0.26 0.06 -0.08 -0.04 1.80 1.99 2dsdA1 ARG 196 HG2 0.10 0.05 -0.04 -0.04 1.67 1.74 2dsdA1 ARG 196 HG3 0.07 -0.01 -0.03 -0.04 1.67 1.67 2dsdA1 ARG 196 HD2 0.10 0.00 -0.08 -0.04 3.22 3.20 2dsdA1 ARG 196 HD3 0.05 0.08 -0.07 -0.04 3.22 3.24 2dsdA1 VAL 197 H -0.12 0.07 -0.24 -0.55 8.24 7.40 2dsdA1 VAL 197 HA -0.44 0.10 0.40 -0.75 4.13 3.43 2dsdA1 VAL 197 HB -0.22 0.09 0.12 -0.04 2.12 2.07 2dsdA1 VAL 197 HG13 -0.28 0.02 -0.16 -0.04 0.97 0.52 2dsdA1 VAL 197 HG23 -1.21 0.00 -0.01 -0.04 0.95 -0.32 2dsdA1 TYR 198 H 0.11 0.42 -0.33 -0.55 8.29 7.94 2dsdA1 TYR 198 HA -0.01 0.06 0.43 -0.75 4.56 4.29 2dsdA1 TYR 198 HB2 -0.03 0.12 0.00 -0.04 3.06 3.11 2dsdA1 TYR 198 HB3 -0.01 0.07 0.02 -0.04 2.98 3.02 2dsdA1 TYR 198 HD2 -0.02 0.00 -0.12 -0.04 7.15 6.97 2dsdA1 TYR 198 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 2dsdA1 SER 199 H 0.14 0.54 -0.10 -0.55 8.46 8.50 2dsdA1 SER 199 HA 0.07 0.03 0.42 -0.75 4.49 4.26 2dsdA1 SER 199 HB2 0.13 0.05 0.09 -0.04 3.95 4.18 2dsdA1 SER 199 HB3 0.09 -0.03 0.05 -0.04 3.93 4.00 2dsdA1 TYR 200 H 0.22 0.36 -0.45 -0.55 8.29 7.87 2dsdA1 TYR 200 HA 0.02 0.06 0.49 -0.75 4.56 4.38 2dsdA1 TYR 200 HB2 0.21 0.07 0.08 -0.04 3.06 3.39 2dsdA1 TYR 200 HB3 0.15 0.16 0.11 -0.04 2.98 3.36 2dsdA1 TYR 200 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 2dsdA1 TYR 200 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 2dsdA1 ALA 201 H 0.02 0.43 -0.16 -0.55 8.40 8.15 2dsdA1 ALA 201 HA -0.12 0.03 0.42 -0.75 4.34 3.92 2dsdA1 ALA 201 HB3 -0.22 0.01 -0.00 -0.04 1.41 1.15 2dsdA1 LEU 202 H -0.22 0.51 -0.27 -0.55 8.37 7.84 2dsdA1 LEU 202 HA -0.36 0.03 0.48 -0.75 4.35 3.74 2dsdA1 LEU 202 HB2 -0.12 0.07 0.16 -0.04 1.64 1.71 2dsdA1 LEU 202 HB3 -0.28 -0.02 -0.03 -0.04 1.64 1.27 2dsdA1 LEU 202 HG -0.26 0.05 -0.01 -0.04 1.64 1.38 2dsdA1 LEU 202 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.02 2dsdA1 LEU 202 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2dsdA1 ALA 203 H -0.20 0.44 -0.24 -0.55 8.40 7.86 2dsdA1 ALA 203 HA -0.15 0.03 0.46 -0.75 4.34 3.92 2dsdA1 ALA 203 HB3 -0.11 0.04 0.11 -0.04 1.41 1.40 2dsdA1 LEU 204 H -0.27 0.42 -0.22 -0.55 8.37 7.75 2dsdA1 LEU 204 HA -0.17 0.00 0.37 -0.75 4.35 3.80 2dsdA1 LEU 204 HB2 -0.19 0.07 0.15 -0.04 1.64 1.62 2dsdA1 LEU 204 HB3 -0.14 0.05 0.02 -0.04 1.64 1.52 2dsdA1 LEU 204 HG -0.56 0.15 0.05 -0.04 1.64 1.24 2dsdA1 LEU 204 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 2dsdA1 LEU 204 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.62 2dsdA1 LYS 205 H -0.23 0.31 -0.39 -0.55 8.42 7.56 2dsdA1 LYS 205 HA -0.07 0.10 0.52 -0.75 4.32 4.12 2dsdA1 LYS 205 HB2 -0.14 -0.05 0.13 -0.04 1.87 1.77 2dsdA1 LYS 205 HB3 -0.22 0.10 0.16 -0.04 1.79 1.80 2dsdA1 LYS 205 HG2 0.02 0.06 -0.10 -0.04 1.46 1.39 2dsdA1 LYS 205 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.36 2dsdA1 LYS 205 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 2dsdA1 LYS 205 HD3 0.11 0.02 -0.08 -0.04 1.68 1.69 2dsdA1 LYS 205 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 2dsdA1 LYS 205 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2dsdA1 HIS 206 H -0.27 0.52 0.00 -0.55 8.41 8.12 2dsdA1 HIS 206 HA -0.03 -0.00 0.33 -0.75 4.63 4.18 2dsdA1 HIS 206 HB2 -0.04 0.04 0.17 -0.04 3.26 3.39 2dsdA1 HIS 206 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.10 2dsdA1 HIS 206 HD2 -0.01 -0.05 -0.07 -0.04 6.97 6.79 2dsdA1 HIS 206 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.65 2dsdA1 ALA 207 H -0.00 0.59 -0.20 -0.55 8.40 8.24 2dsdA1 ALA 207 HA 0.01 0.02 0.51 -0.75 4.34 4.12 2dsdA1 ALA 207 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 2dsdA1 ASN 208 H -0.04 0.48 -0.21 -0.55 8.53 8.22 2dsdA1 ASN 208 HA -0.04 0.04 0.37 -0.75 4.76 4.38 2dsdA1 ASN 208 HB2 -0.06 0.22 0.22 -0.04 2.88 3.23 2dsdA1 ASN 208 HB3 -0.05 -0.09 0.12 -0.04 2.79 2.73 2dsdA1 ASN 208 HD21 -0.08 -0.13 -0.00 -0.04 7.03 6.78 2dsdA1 ASN 208 HD22 -0.08 0.11 0.06 -0.04 7.74 7.78