============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 7.883 26.744 11.435 -99.200 -91.000 TRP6 4 1.020 7.592 24.891 12.900 -99.200 -91.000 TRP 19 1.040 -5.040 14.249 17.079 -99.200 -91.000 TRP6 19 1.020 -4.220 12.293 16.000 -99.200 -91.000 HIS 23 0.900 -8.585 12.484 20.245 -99.200 -91.000 TYR 31 0.840 -6.127 -3.204 9.249 -99.200 -91.000 PHE 33 1.000 2.869 3.680 8.554 -99.200 -91.000 PHE 34 1.000 2.475 -1.310 11.055 -99.200 -91.000 TYR 37 0.840 2.409 3.771 2.351 -99.200 -91.000 PHE 44 1.000 6.859 -0.285 13.302 -99.200 -91.000 PHE 47 1.000 3.539 -4.168 15.885 -99.200 -91.000 PHE 61 1.000 -1.836 -3.098 14.945 -99.200 -91.000 HIS 64 0.900 4.760 1.490 17.516 -99.200 -91.000 HIS 99 0.900 10.500 7.385 14.525 -99.200 -91.000 HIS 108 0.900 10.810 4.219 5.083 -99.200 -91.000 PHE 109 1.000 9.177 10.173 10.199 -99.200 -91.000 PHE 112 1.000 1.844 8.051 10.687 -99.200 -91.000 PHE 119 1.000 -8.351 6.142 10.362 -99.200 -91.000 HIS 123 0.900 -12.550 6.127 9.369 -99.200 -91.000 TYR 127 0.840 -9.700 15.410 4.568 -99.200 -91.000 TRP 135 1.040 -4.895 17.290 9.165 -99.200 -91.000 TRP6 135 1.020 -3.828 16.185 10.974 -99.200 -91.000 PHE 139 1.000 1.592 14.880 8.445 -99.200 -91.000 TYR 143 0.840 6.829 15.599 6.351 -99.200 -91.000 PHE 147 1.000 11.107 14.946 5.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x46A1 ASP 1 HA 0.20 -0.11 0.13 -0.75 4.63 4.09 1x46A1 ASP 1 HB2 0.12 0.03 -0.03 -0.04 2.71 2.79 1x46A1 ASP 1 HB3 0.20 0.06 0.02 -0.04 2.70 2.94 1x46A1 PRO 2 HA 0.06 0.00 0.41 -0.51 4.44 4.40 1x46A1 PRO 2 HB2 -0.01 0.08 -0.10 -0.04 2.28 2.21 1x46A1 PRO 2 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1x46A1 PRO 2 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1x46A1 PRO 2 HG3 0.11 0.01 0.01 -0.04 2.03 2.12 1x46A1 PRO 2 HD2 -0.02 0.16 -0.08 -0.04 3.68 3.70 1x46A1 PRO 2 HD3 0.29 0.06 0.10 -0.04 3.65 4.06 1x46A1 THR 3 H 0.04 0.11 0.14 -0.55 8.28 8.02 1x46A1 THR 3 HA 0.09 0.15 0.78 -0.75 4.39 4.66 1x46A1 THR 3 HB 0.05 -0.07 0.08 -0.04 4.32 4.34 1x46A1 THR 3 HG23 0.07 0.03 -0.03 -0.04 1.22 1.25 1x46A1 TRP 4 H 0.26 0.16 0.08 -0.55 7.97 7.92 1x46A1 TRP 4 HA -0.05 0.03 0.45 -0.75 4.62 4.30 1x46A1 TRP 4 HB2 -0.04 0.08 0.08 -0.04 3.23 3.30 1x46A1 TRP 4 HB3 -0.03 -0.01 0.09 -0.04 3.23 3.23 1x46A1 TRP 4 HD1 -0.04 -0.08 -0.43 -0.04 7.22 6.63 1x46A1 TRP 4 HE1 -0.05 -0.09 -0.10 -0.04 10.20 9.91 1x46A1 TRP 4 HE3 -0.07 0.11 -0.01 -0.04 7.59 7.58 1x46A1 TRP 4 HZ2 -0.08 -0.06 -0.03 -0.04 7.44 7.23 1x46A1 TRP 4 HZ3 -0.09 0.06 -0.14 -0.04 7.13 6.92 1x46A1 TRP 4 HH2 -0.09 0.00 -0.08 -0.04 7.19 6.98 1x46A1 VAL 5 H -0.38 0.23 0.09 -0.55 8.24 7.63 1x46A1 VAL 5 HA 0.07 0.10 0.70 -0.75 4.13 4.25 1x46A1 VAL 5 HB -0.12 -0.02 0.12 -0.04 2.12 2.06 1x46A1 VAL 5 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.83 1x46A1 VAL 5 HG23 -0.00 0.05 -0.16 -0.04 0.95 0.80 1x46A1 ASP 6 H 0.16 0.13 0.01 -0.55 8.40 8.16 1x46A1 ASP 6 HA 0.11 -0.01 0.36 -0.75 4.63 4.32 1x46A1 ASP 6 HB2 0.08 -0.02 0.07 -0.04 2.71 2.80 1x46A1 ASP 6 HB3 0.09 0.06 -0.02 -0.04 2.70 2.79 1x46A1 MET 7 H -0.10 0.06 0.17 -0.55 8.47 8.05 1x46A1 MET 7 HA -0.12 0.10 0.51 -0.75 4.52 4.25 1x46A1 MET 7 HB2 -0.14 -0.05 0.08 -0.04 2.15 2.00 1x46A1 MET 7 HB3 -0.14 0.02 -0.02 -0.04 2.03 1.85 1x46A1 MET 7 HG2 -0.22 -0.01 -0.05 -0.04 2.63 2.30 1x46A1 MET 7 HG3 -0.33 0.09 -0.02 -0.04 2.56 2.26 1x46A1 MET 7 HE3 -0.26 -0.01 -0.16 -0.04 2.10 1.64 1x46A1 GLU 8 H -0.07 0.12 0.18 -0.55 8.60 8.28 1x46A1 GLU 8 HA -0.03 0.17 0.67 -0.75 4.29 4.34 1x46A1 GLU 8 HB2 -0.05 -0.03 0.17 -0.04 2.09 2.14 1x46A1 GLU 8 HB3 -0.04 -0.10 0.12 -0.04 1.99 1.93 1x46A1 GLU 8 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 1x46A1 GLU 8 HG3 -0.03 0.10 0.04 -0.04 2.34 2.41 1x46A1 ALA 9 H -0.03 0.21 0.18 -0.55 8.40 8.21 1x46A1 ALA 9 HA -0.05 0.13 0.43 -0.75 4.34 4.09 1x46A1 ALA 9 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1x46A1 GLY 10 H -0.04 0.09 -0.11 -0.55 8.43 7.83 1x46A1 GLY 10 HA2 -0.04 0.14 0.49 -0.51 4.01 4.10 1x46A1 GLY 10 HA3 -0.03 0.08 0.26 -0.51 4.01 3.80 1x46A1 ASP 11 H -0.07 0.08 -0.26 -0.55 8.40 7.61 1x46A1 ASP 11 HA -0.09 0.07 0.53 -0.75 4.63 4.38 1x46A1 ASP 11 HB2 -0.10 0.10 0.15 -0.04 2.71 2.82 1x46A1 ASP 11 HB3 -0.14 0.06 0.05 -0.04 2.70 2.63 1x46A1 ILE 12 H -0.11 0.44 -0.15 -0.55 8.25 7.88 1x46A1 ILE 12 HA -0.22 0.04 0.47 -0.75 4.18 3.72 1x46A1 ILE 12 HB -0.08 0.13 0.13 -0.04 1.89 2.03 1x46A1 ILE 12 HG12 -0.15 -0.01 -0.01 -0.04 1.49 1.28 1x46A1 ILE 12 HG13 -0.12 0.06 -0.05 -0.04 1.21 1.05 1x46A1 ILE 12 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.60 1x46A1 ILE 12 HD13 -0.06 -0.03 -0.07 -0.04 0.88 0.68 1x46A1 ALA 13 H -0.07 0.43 -0.22 -0.55 8.40 7.99 1x46A1 ALA 13 HA -0.05 0.05 0.40 -0.75 4.34 3.99 1x46A1 ALA 13 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1x46A1 LEU 14 H -0.09 0.33 -0.30 -0.55 8.37 7.77 1x46A1 LEU 14 HA -0.01 0.03 0.35 -0.75 4.35 3.97 1x46A1 LEU 14 HB2 -0.10 0.09 0.19 -0.04 1.64 1.78 1x46A1 LEU 14 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1x46A1 LEU 14 HG -0.04 0.20 0.02 -0.04 1.64 1.79 1x46A1 LEU 14 HD13 -0.04 -0.05 -0.16 -0.04 0.93 0.65 1x46A1 LEU 14 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1x46A1 VAL 15 H -0.28 0.53 -0.11 -0.55 8.24 7.84 1x46A1 VAL 15 HA -0.66 0.01 0.54 -0.75 4.13 3.25 1x46A1 VAL 15 HB -0.52 0.13 0.16 -0.04 2.12 1.85 1x46A1 VAL 15 HG13 -1.32 -0.01 -0.13 -0.04 0.97 -0.52 1x46A1 VAL 15 HG23 -1.05 0.01 -0.09 -0.04 0.95 -0.22 1x46A1 LYS 16 H -0.14 0.68 -0.04 -0.55 8.42 8.37 1x46A1 LYS 16 HA 0.08 0.01 0.34 -0.75 4.32 3.99 1x46A1 LYS 16 HB2 -0.01 0.03 0.13 -0.04 1.87 1.99 1x46A1 LYS 16 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.76 1x46A1 LYS 16 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.36 1x46A1 LYS 16 HG3 -0.10 0.08 0.04 -0.04 1.46 1.44 1x46A1 LYS 16 HD2 -0.03 -0.08 -0.09 -0.04 1.69 1.45 1x46A1 LYS 16 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1x46A1 LYS 16 HE2 -0.03 0.20 0.01 -0.04 2.99 3.13 1x46A1 LYS 16 HE3 -0.07 -0.13 -0.08 -0.04 2.99 2.67 1x46A1 SER 17 H 0.03 0.65 -0.16 -0.55 8.46 8.43 1x46A1 SER 17 HA 0.05 0.04 0.38 -0.75 4.49 4.21 1x46A1 SER 17 HB2 0.04 -0.03 0.02 -0.04 3.95 3.94 1x46A1 SER 17 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 1x46A1 SER 18 H 0.19 0.57 -0.06 -0.55 8.46 8.61 1x46A1 SER 18 HA 0.19 0.07 0.55 -0.75 4.49 4.54 1x46A1 SER 18 HB2 0.42 -0.05 0.06 -0.04 3.95 4.34 1x46A1 SER 18 HB3 0.30 -0.01 0.10 -0.04 3.93 4.28 1x46A1 TRP 19 H 0.55 0.66 -0.12 -0.55 7.97 8.52 1x46A1 TRP 19 HA 0.31 -0.01 0.49 -0.75 4.62 4.65 1x46A1 TRP 19 HB2 0.45 -0.00 0.08 -0.04 3.23 3.71 1x46A1 TRP 19 HB3 0.11 0.16 0.12 -0.04 3.23 3.59 1x46A1 TRP 19 HD1 0.15 0.06 -0.10 -0.04 7.22 7.29 1x46A1 TRP 19 HE1 0.21 -0.00 -0.06 -0.04 10.20 10.31 1x46A1 TRP 19 HE3 0.34 0.02 -0.03 -0.04 7.59 7.87 1x46A1 TRP 19 HZ2 0.13 0.05 0.01 -0.04 7.44 7.59 1x46A1 TRP 19 HZ3 0.10 0.00 -0.08 -0.04 7.13 7.11 1x46A1 TRP 19 HH2 0.11 -0.01 -0.06 -0.04 7.19 7.19 1x46A1 ALA 20 H 0.07 0.55 -0.21 -0.55 8.40 8.27 1x46A1 ALA 20 HA -1.28 -0.04 0.44 -0.75 4.34 2.71 1x46A1 ALA 20 HB3 -0.10 0.05 0.12 -0.04 1.41 1.43 1x46A1 GLN 21 H -0.07 0.33 -0.60 -0.55 8.47 7.59 1x46A1 GLN 21 HA -0.09 0.06 0.53 -0.75 4.36 4.10 1x46A1 GLN 21 HB2 0.04 0.23 0.15 -0.04 2.15 2.53 1x46A1 GLN 21 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 1x46A1 GLN 21 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 1x46A1 GLN 21 HG3 0.03 0.23 0.11 -0.04 2.39 2.72 1x46A1 GLN 21 HE21 0.07 0.27 -0.00 -0.04 6.97 7.27 1x46A1 GLN 21 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 1x46A1 ILE 22 H -0.29 0.46 -0.21 -0.55 8.25 7.67 1x46A1 ILE 22 HA -0.05 0.19 0.91 -0.75 4.18 4.48 1x46A1 ILE 22 HB 0.22 -0.08 0.05 -0.04 1.89 2.04 1x46A1 ILE 22 HG12 0.08 0.14 0.06 -0.04 1.49 1.72 1x46A1 ILE 22 HG13 -0.48 0.03 -0.18 -0.04 1.21 0.54 1x46A1 ILE 22 HG23 0.10 0.02 -0.26 -0.04 0.93 0.76 1x46A1 ILE 22 HD13 0.30 -0.03 -0.09 -0.04 0.88 1.01 1x46A1 HIS 23 H -0.66 0.38 0.01 -0.55 8.41 7.61 1x46A1 HIS 23 HA -0.91 0.06 0.23 -0.75 4.63 3.25 1x46A1 HIS 23 HB2 -0.53 -0.04 0.10 -0.04 3.26 2.75 1x46A1 HIS 23 HB3 -2.36 0.07 0.02 -0.04 3.20 0.90 1x46A1 HIS 23 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1x46A1 HIS 23 HE1 -0.08 0.00 0.02 -0.04 7.75 7.65 1x46A1 ASP 24 H 0.05 0.20 -0.44 -0.55 8.40 7.66 1x46A1 ASP 24 HA -0.07 0.15 0.80 -0.75 4.63 4.76 1x46A1 ASP 24 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.79 1x46A1 ASP 24 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1x46A1 LYS 25 H -0.09 0.60 -0.39 -0.55 8.42 7.98 1x46A1 LYS 25 HA -0.02 0.15 0.83 -0.75 4.32 4.52 1x46A1 LYS 25 HB2 0.05 0.23 0.16 -0.04 1.87 2.27 1x46A1 LYS 25 HB3 0.09 -0.14 0.18 -0.04 1.79 1.88 1x46A1 LYS 25 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.33 1x46A1 LYS 25 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 1x46A1 LYS 25 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 1x46A1 LYS 25 HD3 -0.15 -0.06 0.02 -0.04 1.68 1.44 1x46A1 LYS 25 HE2 -0.13 0.04 0.03 -0.04 2.99 2.89 1x46A1 LYS 25 HE3 -0.08 -0.06 0.00 -0.04 2.99 2.81 1x46A1 GLU 26 H -0.05 0.26 -0.34 -0.55 8.60 7.92 1x46A1 GLU 26 HA -0.06 0.11 0.23 -0.75 4.29 3.81 1x46A1 GLU 26 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.94 1x46A1 GLU 26 HB3 -0.04 0.05 -0.22 -0.04 1.99 1.75 1x46A1 GLU 26 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1x46A1 GLU 26 HG3 -0.04 0.16 0.03 -0.04 2.34 2.45 1x46A1 VAL 27 H -0.02 0.15 -0.15 -0.55 8.24 7.68 1x46A1 VAL 27 HA -0.02 0.07 0.36 -0.75 4.13 3.79 1x46A1 VAL 27 HB 0.05 0.03 0.08 -0.04 2.12 2.23 1x46A1 VAL 27 HG13 0.22 0.01 -0.11 -0.04 0.97 1.05 1x46A1 VAL 27 HG23 0.09 0.02 0.01 -0.04 0.95 1.02 1x46A1 ASP 28 H -0.01 0.13 -0.27 -0.55 8.40 7.71 1x46A1 ASP 28 HA 0.09 0.03 0.36 -0.75 4.63 4.35 1x46A1 ASP 28 HB2 0.09 0.13 0.10 -0.04 2.71 3.00 1x46A1 ASP 28 HB3 0.28 0.03 0.02 -0.04 2.70 2.98 1x46A1 ILE 29 H -0.27 0.55 -0.16 -0.55 8.25 7.81 1x46A1 ILE 29 HA -0.97 0.04 0.42 -0.75 4.18 2.91 1x46A1 ILE 29 HB -0.20 0.10 0.13 -0.04 1.89 1.87 1x46A1 ILE 29 HG12 -0.74 -0.04 -0.02 -0.04 1.49 0.64 1x46A1 ILE 29 HG13 -0.69 0.09 -0.01 -0.04 1.21 0.56 1x46A1 ILE 29 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.57 1x46A1 ILE 29 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 1x46A1 LEU 30 H -0.16 0.53 -0.08 -0.55 8.37 8.12 1x46A1 LEU 30 HA -0.19 0.03 0.44 -0.75 4.35 3.88 1x46A1 LEU 30 HB2 -0.33 0.01 0.11 -0.04 1.64 1.39 1x46A1 LEU 30 HB3 -0.55 0.05 0.11 -0.04 1.64 1.21 1x46A1 LEU 30 HG -1.10 -0.02 -0.18 -0.04 1.64 0.29 1x46A1 LEU 30 HD13 -0.56 -0.01 -0.01 -0.04 0.93 0.32 1x46A1 LEU 30 HD23 -0.99 -0.01 -0.06 -0.04 0.89 -0.21 1x46A1 TYR 31 H 0.23 0.71 -0.03 -0.55 8.29 8.65 1x46A1 TYR 31 HA 0.23 -0.01 0.49 -0.75 4.56 4.51 1x46A1 TYR 31 HB2 0.15 -0.03 0.08 -0.04 3.06 3.22 1x46A1 TYR 31 HB3 0.07 0.08 0.14 -0.04 2.98 3.23 1x46A1 TYR 31 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.99 1x46A1 TYR 31 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 1x46A1 ASN 32 H 0.10 0.63 -0.25 -0.55 8.53 8.46 1x46A1 ASN 32 HA 0.05 -0.01 0.32 -0.75 4.76 4.37 1x46A1 ASN 32 HB2 0.26 0.04 0.11 -0.04 2.88 3.25 1x46A1 ASN 32 HB3 -0.05 0.12 0.14 -0.04 2.79 2.95 1x46A1 ASN 32 HD21 0.12 0.06 0.01 -0.04 7.03 7.18 1x46A1 ASN 32 HD22 0.03 -0.00 -0.18 -0.04 7.74 7.55 1x46A1 PHE 33 H 0.02 0.50 -0.19 -0.55 8.34 8.12 1x46A1 PHE 33 HA 0.00 -0.00 0.44 -0.75 4.62 4.31 1x46A1 PHE 33 HB2 -0.29 0.02 0.10 -0.04 3.15 2.94 1x46A1 PHE 33 HB3 -0.29 0.11 0.19 -0.04 3.06 3.02 1x46A1 PHE 33 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.16 1x46A1 PHE 33 HE2 0.20 -0.01 -0.14 -0.04 7.38 7.39 1x46A1 PHE 33 HZ 0.15 0.01 -0.05 -0.04 7.32 7.39 1x46A1 PHE 34 H -0.13 0.61 -0.07 -0.55 8.34 8.20 1x46A1 PHE 34 HA -0.41 0.06 0.25 -0.75 4.62 3.76 1x46A1 PHE 34 HB2 -0.15 0.09 0.10 -0.04 3.15 3.15 1x46A1 PHE 34 HB3 -0.19 -0.05 -0.04 -0.04 3.06 2.74 1x46A1 PHE 34 HD2 -0.28 -0.01 -0.12 -0.04 7.28 6.83 1x46A1 PHE 34 HE2 -0.53 -0.01 -0.13 -0.04 7.38 6.67 1x46A1 PHE 34 HZ -1.54 -0.02 -0.06 -0.04 7.32 5.66 1x46A1 LYS 35 H -0.21 0.68 -0.16 -0.55 8.42 8.17 1x46A1 LYS 35 HA -0.21 -0.03 0.48 -0.75 4.32 3.80 1x46A1 LYS 35 HB2 -0.70 0.01 0.07 -0.04 1.87 1.21 1x46A1 LYS 35 HB3 -0.21 0.07 0.09 -0.04 1.79 1.69 1x46A1 LYS 35 HG2 -0.08 -0.02 -0.04 -0.04 1.46 1.28 1x46A1 LYS 35 HG3 -0.12 0.02 -0.07 -0.04 1.46 1.24 1x46A1 LYS 35 HD2 -0.16 -0.02 0.05 -0.04 1.69 1.53 1x46A1 LYS 35 HD3 -0.26 -0.03 -0.01 -0.04 1.68 1.33 1x46A1 LYS 35 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1x46A1 LYS 35 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1x46A1 SER 36 H -0.10 0.53 -0.22 -0.55 8.46 8.12 1x46A1 SER 36 HA -0.26 0.02 0.42 -0.75 4.49 3.92 1x46A1 SER 36 HB2 0.01 0.11 0.15 -0.04 3.95 4.18 1x46A1 SER 36 HB3 -0.43 -0.10 0.05 -0.04 3.93 3.41 1x46A1 TYR 37 H -0.13 0.40 -0.29 -0.55 8.29 7.72 1x46A1 TYR 37 HA -0.07 0.13 0.83 -0.75 4.56 4.70 1x46A1 TYR 37 HB2 -0.41 0.10 0.11 -0.04 3.06 2.82 1x46A1 TYR 37 HB3 -0.11 -0.18 0.11 -0.04 2.98 2.77 1x46A1 TYR 37 HD2 0.08 0.02 -0.02 -0.04 7.15 7.18 1x46A1 TYR 37 HE2 0.07 -0.03 0.00 -0.04 6.85 6.86 1x46A1 PRO 38 HA -0.15 0.08 0.53 -0.51 4.44 4.40 1x46A1 PRO 38 HB2 -0.07 -0.03 0.03 -0.04 2.28 2.18 1x46A1 PRO 38 HB3 -0.09 -0.01 0.12 -0.04 2.02 1.99 1x46A1 PRO 38 HG2 -0.09 -0.01 0.07 -0.04 2.03 1.96 1x46A1 PRO 38 HG3 -0.11 0.14 0.10 -0.04 2.03 2.12 1x46A1 PRO 38 HD2 -0.11 0.04 0.06 -0.04 3.68 3.63 1x46A1 PRO 38 HD3 -0.17 0.29 -0.51 -0.04 3.65 3.23 1x46A1 ALA 39 H -0.01 0.15 -0.24 -0.55 8.40 7.75 1x46A1 ALA 39 HA -0.04 0.07 0.43 -0.75 4.34 4.05 1x46A1 ALA 39 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1x46A1 SER 40 H -0.05 0.37 -0.31 -0.55 8.46 7.92 1x46A1 SER 40 HA -0.08 0.10 0.59 -0.75 4.49 4.35 1x46A1 SER 40 HB2 -0.28 0.20 0.09 -0.04 3.95 3.92 1x46A1 SER 40 HB3 0.15 -0.03 -0.01 -0.04 3.93 3.99 1x46A1 GLN 41 H -0.30 0.33 -0.07 -0.55 8.47 7.88 1x46A1 GLN 41 HA -0.90 -0.01 0.43 -0.75 4.36 3.12 1x46A1 GLN 41 HB2 -1.17 -0.03 0.12 -0.04 2.15 1.02 1x46A1 GLN 41 HB3 -0.39 0.20 0.14 -0.04 2.02 1.93 1x46A1 GLN 41 HG2 -0.28 0.00 -0.31 -0.04 2.40 1.77 1x46A1 GLN 41 HG3 -1.01 -0.09 -0.02 -0.04 2.39 1.23 1x46A1 GLN 41 HE21 -0.07 0.10 -0.04 -0.04 6.97 6.92 1x46A1 GLN 41 HE22 -0.05 0.38 0.01 -0.04 7.69 8.00 1x46A1 ALA 42 H -0.10 0.32 -0.40 -0.55 8.40 7.68 1x46A1 ALA 42 HA -0.03 -0.07 0.43 -0.75 4.34 3.92 1x46A1 ALA 42 HB3 -0.03 0.05 0.09 -0.04 1.41 1.47 1x46A1 LYS 43 H 0.07 0.43 -0.55 -0.55 8.42 7.81 1x46A1 LYS 43 HA -0.05 0.12 0.68 -0.75 4.32 4.32 1x46A1 LYS 43 HB2 -0.13 0.06 0.06 -0.04 1.87 1.82 1x46A1 LYS 43 HB3 -0.16 0.02 0.11 -0.04 1.79 1.72 1x46A1 LYS 43 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 1x46A1 LYS 43 HG3 -0.06 0.09 0.11 -0.04 1.46 1.56 1x46A1 LYS 43 HD2 -0.16 -0.08 0.02 -0.04 1.69 1.42 1x46A1 LYS 43 HD3 -0.07 0.15 -0.01 -0.04 1.68 1.71 1x46A1 LYS 43 HE2 -0.23 0.00 -0.01 -0.04 2.99 2.71 1x46A1 LYS 43 HE3 -0.50 -0.13 0.02 -0.04 2.99 2.34 1x46A1 PHE 44 H 0.29 0.43 -0.20 -0.55 8.34 8.31 1x46A1 PHE 44 HA -0.05 0.14 0.62 -0.75 4.62 4.58 1x46A1 PHE 44 HB2 0.12 0.11 0.15 -0.04 3.15 3.49 1x46A1 PHE 44 HB3 -0.13 -0.18 -0.01 -0.04 3.06 2.70 1x46A1 PHE 44 HD2 -0.10 0.03 0.04 -0.04 7.28 7.21 1x46A1 PHE 44 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.19 1x46A1 PHE 44 HZ 0.39 -0.01 -0.07 -0.04 7.32 7.59 1x46A1 SER 45 H -0.07 0.19 0.20 -0.55 8.46 8.24 1x46A1 SER 45 HA -0.04 0.15 0.33 -0.75 4.49 4.17 1x46A1 SER 45 HB2 -0.08 -0.06 0.12 -0.04 3.95 3.89 1x46A1 SER 45 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 1x46A1 ALA 46 H -0.30 0.03 -0.16 -0.55 8.40 7.43 1x46A1 ALA 46 HA -0.18 0.17 0.50 -0.75 4.34 4.09 1x46A1 ALA 46 HB3 -0.68 -0.01 0.01 -0.04 1.41 0.69 1x46A1 PHE 47 H -0.12 0.17 -0.40 -0.55 8.34 7.43 1x46A1 PHE 47 HA 0.04 0.18 0.85 -0.75 4.62 4.94 1x46A1 PHE 47 HB2 -0.14 0.12 -0.00 -0.04 3.15 3.08 1x46A1 PHE 47 HB3 -0.07 -0.04 -0.00 -0.04 3.06 2.91 1x46A1 PHE 47 HD2 -0.08 0.10 -0.16 -0.04 7.28 7.10 1x46A1 PHE 47 HE2 0.05 -0.05 -0.22 -0.04 7.38 7.12 1x46A1 PHE 47 HZ 0.15 0.13 -0.04 -0.04 7.32 7.51 1x46A1 ALA 48 H 0.05 0.50 0.06 -0.55 8.40 8.47 1x46A1 ALA 48 HA 0.00 -0.04 0.30 -0.75 4.34 3.85 1x46A1 ALA 48 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1x46A1 GLY 49 H -0.02 0.10 0.15 -0.55 8.43 8.12 1x46A1 GLY 49 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.76 1x46A1 GLY 49 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 1x46A1 LYS 50 H 0.02 0.51 -0.47 -0.55 8.42 7.93 1x46A1 LYS 50 HA 0.02 0.08 0.64 -0.75 4.32 4.30 1x46A1 LYS 50 HB2 0.10 0.05 -0.03 -0.04 1.87 1.94 1x46A1 LYS 50 HB3 0.06 -0.09 0.00 -0.04 1.79 1.72 1x46A1 LYS 50 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 1x46A1 LYS 50 HG3 0.08 0.10 -0.34 -0.04 1.46 1.26 1x46A1 LYS 50 HD2 0.15 0.01 0.02 -0.04 1.69 1.84 1x46A1 LYS 50 HD3 0.07 -0.10 -0.03 -0.04 1.68 1.58 1x46A1 LYS 50 HE2 0.04 0.12 -0.13 -0.04 2.99 2.98 1x46A1 LYS 50 HE3 0.05 -0.08 0.01 -0.04 2.99 2.93 1x46A1 ASP 51 H 0.00 0.13 0.13 -0.55 8.40 8.12 1x46A1 ASP 51 HA -0.02 0.14 0.64 -0.75 4.63 4.62 1x46A1 ASP 51 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 1x46A1 ASP 51 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.72 1x46A1 LEU 52 H -0.04 0.22 0.19 -0.55 8.37 8.19 1x46A1 LEU 52 HA -0.08 0.10 0.29 -0.75 4.35 3.90 1x46A1 LEU 52 HB2 -0.08 0.10 0.09 -0.04 1.64 1.71 1x46A1 LEU 52 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.62 1x46A1 LEU 52 HG -0.01 -0.04 -0.12 -0.04 1.64 1.44 1x46A1 LEU 52 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1x46A1 LEU 52 HD23 -0.41 0.05 -0.10 -0.04 0.89 0.39 1x46A1 GLU 53 H -0.00 0.07 -0.19 -0.55 8.60 7.94 1x46A1 GLU 53 HA 0.04 0.10 0.40 -0.75 4.29 4.08 1x46A1 GLU 53 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1x46A1 GLU 53 HB3 -0.00 0.06 0.03 -0.04 1.99 2.03 1x46A1 GLU 53 HG2 0.03 -0.06 0.03 -0.04 2.34 2.31 1x46A1 GLU 53 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1x46A1 SER 54 H -0.03 0.11 -0.38 -0.55 8.46 7.61 1x46A1 SER 54 HA -0.03 0.11 0.53 -0.75 4.49 4.35 1x46A1 SER 54 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 1x46A1 SER 54 HB3 -0.00 0.01 0.00 -0.04 3.93 3.89 1x46A1 LEU 55 H -0.10 0.30 -0.17 -0.55 8.37 7.86 1x46A1 LEU 55 HA -0.03 0.03 0.41 -0.75 4.35 4.01 1x46A1 LEU 55 HB2 -0.33 0.09 0.08 -0.04 1.64 1.44 1x46A1 LEU 55 HB3 -0.36 -0.12 -0.07 -0.04 1.64 1.05 1x46A1 LEU 55 HG 0.03 0.05 -0.11 -0.04 1.64 1.56 1x46A1 LEU 55 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 1x46A1 LEU 55 HD23 0.33 0.00 -0.04 -0.04 0.89 1.14 1x46A1 LYS 56 H -0.30 0.31 -0.20 -0.55 8.42 7.68 1x46A1 LYS 56 HA -0.44 -0.08 0.45 -0.75 4.32 3.49 1x46A1 LYS 56 HB2 -0.25 0.06 0.09 -0.04 1.87 1.73 1x46A1 LYS 56 HB3 -0.18 0.10 0.02 -0.04 1.79 1.68 1x46A1 LYS 56 HG2 -0.13 0.01 -0.08 -0.04 1.46 1.22 1x46A1 LYS 56 HG3 -0.08 -0.10 0.03 -0.04 1.46 1.27 1x46A1 LYS 56 HD2 -0.27 -0.04 -0.07 -0.04 1.69 1.27 1x46A1 LYS 56 HD3 -0.45 -0.01 -0.04 -0.04 1.68 1.13 1x46A1 LYS 56 HE2 -0.82 0.02 -0.03 -0.04 2.99 2.12 1x46A1 LYS 56 HE3 -0.32 0.04 -0.03 -0.04 2.99 2.63 1x46A1 ASP 57 H 0.04 0.03 0.16 -0.55 8.40 8.08 1x46A1 ASP 57 HA 0.04 -0.06 0.33 -0.75 4.63 4.18 1x46A1 ASP 57 HB2 -0.02 0.32 0.18 -0.04 2.71 3.15 1x46A1 ASP 57 HB3 0.00 -0.05 0.21 -0.04 2.70 2.82 1x46A1 THR 58 H 0.07 0.37 -0.18 -0.55 8.28 7.99 1x46A1 THR 58 HA 0.07 0.21 0.97 -0.75 4.39 4.88 1x46A1 THR 58 HB 0.10 -0.09 0.14 -0.04 4.32 4.42 1x46A1 THR 58 HG23 0.03 0.06 -0.09 -0.04 1.22 1.18 1x46A1 ALA 59 H 0.09 0.21 0.15 -0.55 8.40 8.31 1x46A1 ALA 59 HA 0.10 0.05 0.35 -0.75 4.34 4.08 1x46A1 ALA 59 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1x46A1 PRO 60 HA 0.18 0.07 0.47 -0.51 4.44 4.65 1x46A1 PRO 60 HB2 0.34 0.08 -0.04 -0.04 2.28 2.61 1x46A1 PRO 60 HB3 0.13 0.05 0.06 -0.04 2.02 2.22 1x46A1 PRO 60 HG2 0.12 0.12 0.05 -0.04 2.03 2.28 1x46A1 PRO 60 HG3 0.10 0.05 0.06 -0.04 2.03 2.20 1x46A1 PRO 60 HD2 0.16 0.09 -0.00 -0.04 3.68 3.89 1x46A1 PRO 60 HD3 0.11 0.07 0.16 -0.04 3.65 3.95 1x46A1 PHE 61 H 0.40 0.21 -0.35 -0.55 8.34 8.04 1x46A1 PHE 61 HA 0.20 0.07 0.54 -0.75 4.62 4.67 1x46A1 PHE 61 HB2 0.08 0.09 0.05 -0.04 3.15 3.32 1x46A1 PHE 61 HB3 0.04 0.05 0.12 -0.04 3.06 3.23 1x46A1 PHE 61 HD2 -0.40 -0.03 -0.10 -0.04 7.28 6.71 1x46A1 PHE 61 HE2 -0.05 0.06 -0.05 -0.04 7.38 7.31 1x46A1 PHE 61 HZ -0.09 0.01 -0.31 -0.04 7.32 6.88 1x46A1 ALA 62 H 0.23 0.57 0.02 -0.55 8.40 8.67 1x46A1 ALA 62 HA 0.03 -0.05 0.41 -0.75 4.34 3.97 1x46A1 ALA 62 HB3 0.08 0.02 0.05 -0.04 1.41 1.53 1x46A1 LEU 63 H 0.14 0.62 -0.25 -0.55 8.37 8.33 1x46A1 LEU 63 HA 0.06 0.01 0.40 -0.75 4.35 4.07 1x46A1 LEU 63 HB2 0.09 0.01 0.08 -0.04 1.64 1.79 1x46A1 LEU 63 HB3 0.16 0.10 0.20 -0.04 1.64 2.06 1x46A1 LEU 63 HG 0.12 -0.00 -0.22 -0.04 1.64 1.49 1x46A1 LEU 63 HD13 0.05 -0.02 0.02 -0.04 0.93 0.95 1x46A1 LEU 63 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 1x46A1 HIS 64 H 0.26 0.51 -0.11 -0.55 8.41 8.52 1x46A1 HIS 64 HA 0.12 0.04 0.35 -0.75 4.63 4.39 1x46A1 HIS 64 HB2 0.38 0.03 0.11 -0.04 3.26 3.74 1x46A1 HIS 64 HB3 0.16 0.06 0.09 -0.04 3.20 3.46 1x46A1 HIS 64 HD2 -0.01 0.00 -0.16 -0.04 6.97 6.76 1x46A1 HIS 64 HE1 0.30 0.04 -0.02 -0.04 7.75 8.03 1x46A1 ALA 65 H -0.13 0.58 -0.14 -0.55 8.40 8.16 1x46A1 ALA 65 HA -0.18 0.01 0.43 -0.75 4.34 3.85 1x46A1 ALA 65 HB3 -0.23 0.01 -0.09 -0.04 1.41 1.06 1x46A1 THR 66 H -0.04 0.69 -0.20 -0.55 8.28 8.17 1x46A1 THR 66 HA -0.01 -0.03 0.49 -0.75 4.39 4.09 1x46A1 THR 66 HB 0.00 0.15 0.15 -0.04 4.32 4.58 1x46A1 THR 66 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1x46A1 ARG 67 H -0.07 0.55 -0.09 -0.55 8.46 8.30 1x46A1 ARG 67 HA -0.01 0.01 0.49 -0.75 4.34 4.08 1x46A1 ARG 67 HB2 -0.21 0.12 0.20 -0.04 1.90 1.97 1x46A1 ARG 67 HB3 -0.04 -0.03 0.00 -0.04 1.80 1.69 1x46A1 ARG 67 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1x46A1 ARG 67 HG3 0.01 0.18 0.08 -0.04 1.67 1.90 1x46A1 ARG 67 HD2 0.14 -0.04 -0.10 -0.04 3.22 3.18 1x46A1 ARG 67 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.26 1x46A1 ILE 68 H -0.21 0.58 -0.11 -0.55 8.25 7.96 1x46A1 ILE 68 HA -0.03 0.03 0.39 -0.75 4.18 3.81 1x46A1 ILE 68 HB -0.04 0.12 0.17 -0.04 1.89 2.10 1x46A1 ILE 68 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 1x46A1 ILE 68 HG13 -0.44 0.13 0.06 -0.04 1.21 0.92 1x46A1 ILE 68 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1x46A1 ILE 68 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.95 1x46A1 VAL 69 H 0.03 0.52 -0.12 -0.55 8.24 8.13 1x46A1 VAL 69 HA 0.30 -0.03 0.31 -0.75 4.13 3.96 1x46A1 VAL 69 HB 0.08 0.10 0.19 -0.04 2.12 2.45 1x46A1 VAL 69 HG13 0.25 0.02 -0.02 -0.04 0.97 1.18 1x46A1 VAL 69 HG23 0.23 -0.02 0.04 -0.04 0.95 1.16 1x46A1 SER 70 H 0.05 0.59 -0.22 -0.55 8.46 8.34 1x46A1 SER 70 HA 0.07 -0.01 0.41 -0.75 4.49 4.21 1x46A1 SER 70 HB2 0.03 0.10 0.15 -0.04 3.95 4.18 1x46A1 SER 70 HB3 0.03 0.14 0.14 -0.04 3.93 4.20 1x46A1 VAL 71 H 0.04 0.44 -0.22 -0.55 8.24 7.95 1x46A1 VAL 71 HA 0.02 0.02 0.49 -0.75 4.13 3.90 1x46A1 VAL 71 HB 0.01 0.15 0.18 -0.04 2.12 2.43 1x46A1 VAL 71 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1x46A1 VAL 71 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1x46A1 ILE 72 H 0.02 0.53 -0.00 -0.55 8.25 8.25 1x46A1 ILE 72 HA -0.18 0.00 0.43 -0.75 4.18 3.68 1x46A1 ILE 72 HB -0.03 0.06 0.10 -0.04 1.89 1.98 1x46A1 ILE 72 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 1x46A1 ILE 72 HG13 -0.03 0.19 0.05 -0.04 1.21 1.38 1x46A1 ILE 72 HG23 -1.04 -0.02 -0.11 -0.04 0.93 -0.27 1x46A1 ILE 72 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.85 1x46A1 ASN 73 H 0.18 0.81 -0.09 -0.55 8.53 8.88 1x46A1 ASN 73 HA 0.35 -0.03 0.40 -0.75 4.76 4.73 1x46A1 ASN 73 HB2 0.16 0.18 0.18 -0.04 2.88 3.35 1x46A1 ASN 73 HB3 0.17 -0.06 -0.08 -0.04 2.79 2.79 1x46A1 ASN 73 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1x46A1 ASN 73 HD22 0.08 -0.02 -0.04 -0.04 7.74 7.73 1x46A1 GLU 74 H 0.04 0.52 -0.17 -0.55 8.60 8.45 1x46A1 GLU 74 HA 0.03 0.02 0.51 -0.75 4.29 4.09 1x46A1 GLU 74 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1x46A1 GLU 74 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 1x46A1 GLU 74 HG2 -0.00 -0.03 -0.17 -0.04 2.34 2.10 1x46A1 GLU 74 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1x46A1 ALA 75 H -0.06 0.66 -0.07 -0.55 8.40 8.39 1x46A1 ALA 75 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 1x46A1 ALA 75 HB3 -0.12 0.01 0.08 -0.04 1.41 1.33 1x46A1 ILE 76 H -0.17 0.67 -0.15 -0.55 8.25 8.05 1x46A1 ILE 76 HA -0.21 -0.03 0.37 -0.75 4.18 3.55 1x46A1 ILE 76 HB -0.26 0.11 0.11 -0.04 1.89 1.80 1x46A1 ILE 76 HG12 -0.46 -0.08 -0.04 -0.04 1.49 0.86 1x46A1 ILE 76 HG13 -0.44 0.05 0.01 -0.04 1.21 0.79 1x46A1 ILE 76 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1x46A1 ILE 76 HD13 -0.97 -0.01 -0.09 -0.04 0.88 -0.24 1x46A1 ALA 77 H -0.01 0.53 -0.19 -0.55 8.40 8.19 1x46A1 ALA 77 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1x46A1 ALA 77 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1x46A1 LEU 78 H -0.03 0.44 -0.33 -0.55 8.37 7.90 1x46A1 LEU 78 HA -0.01 0.02 0.52 -0.75 4.35 4.12 1x46A1 LEU 78 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 1x46A1 LEU 78 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.59 1x46A1 LEU 78 HG -0.01 0.17 0.02 -0.04 1.64 1.78 1x46A1 LEU 78 HD13 -0.01 -0.05 -0.17 -0.04 0.93 0.66 1x46A1 LEU 78 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1x46A1 MET 79 H -0.06 0.43 -0.37 -0.55 8.47 7.92 1x46A1 MET 79 HA -0.02 -0.05 0.52 -0.75 4.52 4.22 1x46A1 MET 79 HB2 -0.11 0.28 0.14 -0.04 2.15 2.42 1x46A1 MET 79 HB3 -0.11 -0.15 0.00 -0.04 2.03 1.74 1x46A1 MET 79 HG2 -0.12 -0.10 0.02 -0.04 2.63 2.38 1x46A1 MET 79 HG3 -0.12 0.26 0.05 -0.04 2.56 2.70 1x46A1 MET 79 HE3 -0.30 -0.03 0.01 -0.04 2.10 1.73 1x46A1 GLY 80 H -0.01 0.09 0.12 -0.55 8.43 8.09 1x46A1 GLY 80 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 1x46A1 GLY 80 HA3 -0.03 0.20 0.43 -0.51 4.01 4.10 1x46A1 VAL 81 H -0.00 0.29 -0.19 -0.55 8.24 7.79 1x46A1 VAL 81 HA -0.00 0.13 0.88 -0.75 4.13 4.39 1x46A1 VAL 81 HB -0.01 0.09 0.01 -0.04 2.12 2.17 1x46A1 VAL 81 HG13 -0.01 -0.06 -0.08 -0.04 0.97 0.78 1x46A1 VAL 81 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.76 1x46A1 ALA 82 H -0.00 0.21 0.15 -0.55 8.40 8.21 1x46A1 ALA 82 HA -0.01 0.08 0.32 -0.75 4.34 3.98 1x46A1 ALA 82 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1x46A1 GLU 83 H -0.01 0.09 -0.11 -0.55 8.60 8.02 1x46A1 GLU 83 HA -0.02 0.11 0.36 -0.75 4.29 3.98 1x46A1 GLU 83 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1x46A1 GLU 83 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 1x46A1 GLU 83 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 1x46A1 GLU 83 HG3 -0.01 0.06 -0.03 -0.04 2.34 2.32 1x46A1 ASN 84 H -0.01 0.28 -0.52 -0.55 8.53 7.73 1x46A1 ASN 84 HA -0.02 0.10 0.81 -0.75 4.76 4.90 1x46A1 ASN 84 HB2 -0.01 0.14 0.11 -0.04 2.88 3.09 1x46A1 ASN 84 HB3 -0.01 0.00 0.19 -0.04 2.79 2.93 1x46A1 ASN 84 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 1x46A1 ASN 84 HD22 -0.01 0.13 -0.01 -0.04 7.74 7.82 1x46A1 ARG 85 H -0.03 0.50 -0.12 -0.55 8.46 8.26 1x46A1 ARG 85 HA -0.02 0.03 0.37 -0.75 4.34 3.97 1x46A1 ARG 85 HB2 -0.04 0.02 0.18 -0.04 1.90 2.02 1x46A1 ARG 85 HB3 -0.11 0.06 0.11 -0.04 1.80 1.82 1x46A1 ARG 85 HG2 -0.32 -0.01 -0.06 -0.04 1.67 1.24 1x46A1 ARG 85 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1x46A1 ARG 85 HD2 -0.51 -0.01 -0.02 -0.04 3.22 2.63 1x46A1 ARG 85 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 1x46A1 PRO 86 HA -0.09 0.07 0.52 -0.51 4.44 4.42 1x46A1 PRO 86 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.23 1x46A1 PRO 86 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 1x46A1 PRO 86 HG2 -0.05 0.08 0.05 -0.04 2.03 2.08 1x46A1 PRO 86 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 1x46A1 PRO 86 HD2 -0.05 0.21 -0.19 -0.04 3.68 3.61 1x46A1 PRO 86 HD3 -0.07 0.15 0.11 -0.04 3.65 3.80 1x46A1 ALA 87 H -0.03 0.20 -0.25 -0.55 8.40 7.77 1x46A1 ALA 87 HA -0.02 0.03 0.45 -0.75 4.34 4.05 1x46A1 ALA 87 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1x46A1 LEU 88 H -0.02 0.67 -0.05 -0.55 8.37 8.42 1x46A1 LEU 88 HA -0.01 0.02 0.50 -0.75 4.35 4.11 1x46A1 LEU 88 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1x46A1 LEU 88 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 1x46A1 LEU 88 HG 0.11 -0.03 -0.27 -0.04 1.64 1.41 1x46A1 LEU 88 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1x46A1 LEU 88 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.84 1x46A1 LYS 89 H -0.05 0.70 -0.04 -0.55 8.42 8.48 1x46A1 LYS 89 HA 0.01 0.00 0.46 -0.75 4.32 4.04 1x46A1 LYS 89 HB2 -0.12 0.09 0.15 -0.04 1.87 1.95 1x46A1 LYS 89 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.67 1x46A1 LYS 89 HG2 -0.14 -0.04 0.01 -0.04 1.46 1.25 1x46A1 LYS 89 HG3 -0.25 0.12 0.06 -0.04 1.46 1.36 1x46A1 LYS 89 HD2 -0.37 -0.01 -0.04 -0.04 1.69 1.23 1x46A1 LYS 89 HD3 -0.29 0.02 -0.01 -0.04 1.68 1.36 1x46A1 LYS 89 HE2 -1.26 0.02 -0.04 -0.04 2.99 1.66 1x46A1 LYS 89 HE3 -1.60 -0.04 -0.04 -0.04 2.99 1.27 1x46A1 ASN 90 H -0.03 0.47 -0.29 -0.55 8.53 8.14 1x46A1 ASN 90 HA -0.02 0.03 0.56 -0.75 4.76 4.57 1x46A1 ASN 90 HB2 -0.02 0.09 0.15 -0.04 2.88 3.07 1x46A1 ASN 90 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1x46A1 ASN 90 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 1x46A1 ASN 90 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 1x46A1 VAL 91 H -0.01 0.54 -0.09 -0.55 8.24 8.13 1x46A1 VAL 91 HA 0.01 0.01 0.51 -0.75 4.13 3.90 1x46A1 VAL 91 HB -0.01 0.16 0.22 -0.04 2.12 2.44 1x46A1 VAL 91 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1x46A1 VAL 91 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 1x46A1 LEU 92 H -0.00 0.54 -0.13 -0.55 8.37 8.23 1x46A1 LEU 92 HA -0.02 -0.01 0.33 -0.75 4.35 3.90 1x46A1 LEU 92 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 1x46A1 LEU 92 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 1x46A1 LEU 92 HG 0.00 0.23 0.06 -0.04 1.64 1.89 1x46A1 LEU 92 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.90 1x46A1 LEU 92 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.71 1x46A1 LYS 93 H 0.00 0.67 -0.09 -0.55 8.42 8.45 1x46A1 LYS 93 HA 0.02 0.08 0.35 -0.75 4.32 4.01 1x46A1 LYS 93 HB2 -0.00 0.07 0.19 -0.04 1.87 2.09 1x46A1 LYS 93 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 1x46A1 LYS 93 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 1x46A1 LYS 93 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1x46A1 LYS 93 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1x46A1 LYS 93 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1x46A1 LYS 93 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 1x46A1 LYS 93 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1x46A1 GLN 94 H 0.02 0.59 -0.17 -0.55 8.47 8.36 1x46A1 GLN 94 HA 0.03 0.01 0.51 -0.75 4.36 4.15 1x46A1 GLN 94 HB2 0.02 0.08 0.16 -0.04 2.15 2.36 1x46A1 GLN 94 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 1x46A1 GLN 94 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 1x46A1 GLN 94 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.28 1x46A1 GLN 94 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1x46A1 GLN 94 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 1x46A1 GLN 95 H 0.05 0.50 -0.22 -0.55 8.47 8.25 1x46A1 GLN 95 HA 0.18 -0.01 0.48 -0.75 4.36 4.26 1x46A1 GLN 95 HB2 0.04 0.14 0.13 -0.04 2.15 2.43 1x46A1 GLN 95 HB3 0.18 -0.08 0.02 -0.04 2.02 2.10 1x46A1 GLN 95 HG2 0.05 0.24 0.07 -0.04 2.40 2.72 1x46A1 GLN 95 HG3 0.05 -0.07 -0.02 -0.04 2.39 2.32 1x46A1 GLN 95 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.94 1x46A1 GLN 95 HE22 0.05 0.04 -0.03 -0.04 7.69 7.72 1x46A1 GLY 96 H 0.05 0.49 -0.15 -0.55 8.43 8.28 1x46A1 GLY 96 HA2 0.11 -0.03 0.37 -0.51 4.01 3.95 1x46A1 GLY 96 HA3 0.05 0.12 0.32 -0.51 4.01 3.98 1x46A1 ILE 97 H 0.06 0.66 0.00 -0.55 8.25 8.42 1x46A1 ILE 97 HA 0.05 0.11 0.51 -0.75 4.18 4.09 1x46A1 ILE 97 HB 0.04 0.07 0.22 -0.04 1.89 2.18 1x46A1 ILE 97 HG12 0.03 -0.03 0.08 -0.04 1.49 1.52 1x46A1 ILE 97 HG13 0.04 0.07 0.11 -0.04 1.21 1.38 1x46A1 ILE 97 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.82 1x46A1 ILE 97 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.75 1x46A1 ASN 98 H 0.08 0.62 -0.15 -0.55 8.53 8.53 1x46A1 ASN 98 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 1x46A1 ASN 98 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 1x46A1 ASN 98 HB3 -0.11 -0.08 0.02 -0.04 2.79 2.58 1x46A1 ASN 98 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 1x46A1 ASN 98 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1x46A1 HIS 99 H 0.24 0.55 -0.19 -0.55 8.41 8.46 1x46A1 HIS 99 HA 0.06 0.02 0.53 -0.75 4.63 4.49 1x46A1 HIS 99 HB2 0.32 0.17 0.10 -0.04 3.26 3.81 1x46A1 HIS 99 HB3 0.22 -0.10 0.02 -0.04 3.20 3.29 1x46A1 HIS 99 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1x46A1 HIS 99 HE1 0.12 -0.05 -0.02 -0.04 7.75 7.76 1x46A1 LYS 100 H 0.14 0.55 -0.21 -0.55 8.42 8.35 1x46A1 LYS 100 HA 0.10 0.06 0.54 -0.75 4.32 4.27 1x46A1 LYS 100 HB2 0.08 0.29 0.27 -0.04 1.87 2.47 1x46A1 LYS 100 HB3 0.05 0.05 0.20 -0.04 1.79 2.05 1x46A1 LYS 100 HG2 0.03 -0.13 -0.07 -0.04 1.46 1.26 1x46A1 LYS 100 HG3 0.05 0.17 0.15 -0.04 1.46 1.79 1x46A1 LYS 100 HD2 0.04 0.24 0.08 -0.04 1.69 2.01 1x46A1 LYS 100 HD3 0.03 -0.06 0.07 -0.04 1.68 1.68 1x46A1 LYS 100 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1x46A1 LYS 100 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x46A1 GLY 101 H 0.03 0.39 -0.26 -0.55 8.43 8.04 1x46A1 GLY 101 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1x46A1 GLY 101 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1x46A1 ARG 102 H 0.02 0.34 -0.66 -0.55 8.46 7.60 1x46A1 ARG 102 HA -0.04 0.14 0.79 -0.75 4.34 4.47 1x46A1 ARG 102 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1x46A1 ARG 102 HB3 -0.10 -0.05 0.15 -0.04 1.80 1.76 1x46A1 ARG 102 HG2 -0.12 -0.04 -0.02 -0.04 1.67 1.45 1x46A1 ARG 102 HG3 -0.09 0.09 -0.09 -0.04 1.67 1.53 1x46A1 ARG 102 HD2 -0.35 -0.02 -0.06 -0.04 3.22 2.75 1x46A1 ARG 102 HD3 -0.23 -0.08 -0.02 -0.04 3.22 2.86 1x46A1 GLY 103 H 0.03 0.46 -0.17 -0.55 8.43 8.21 1x46A1 GLY 103 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 1x46A1 GLY 103 HA3 0.03 -0.00 0.41 -0.51 4.01 3.93 1x46A1 VAL 104 H 0.11 0.41 -0.10 -0.55 8.24 8.11 1x46A1 VAL 104 HA 0.34 0.02 0.69 -0.75 4.13 4.43 1x46A1 VAL 104 HB 0.20 0.07 0.03 -0.04 2.12 2.38 1x46A1 VAL 104 HG13 -0.22 -0.02 -0.14 -0.04 0.97 0.55 1x46A1 VAL 104 HG23 0.08 0.01 -0.09 -0.04 0.95 0.90 1x46A1 THR 105 H 0.12 0.04 0.17 -0.55 8.28 8.06 1x46A1 THR 105 HA -0.06 0.33 0.65 -0.75 4.39 4.55 1x46A1 THR 105 HB -0.25 -0.07 0.17 -0.04 4.32 4.13 1x46A1 THR 105 HG23 -0.21 0.08 0.01 -0.04 1.22 1.06 1x46A1 ALA 106 H -0.28 0.25 0.17 -0.55 8.40 7.99 1x46A1 ALA 106 HA -0.57 0.13 0.49 -0.75 4.34 3.64 1x46A1 ALA 106 HB3 -1.20 0.04 0.12 -0.04 1.41 0.33 1x46A1 ALA 107 H -0.27 0.13 -0.08 -0.55 8.40 7.63 1x46A1 ALA 107 HA -0.11 0.09 0.42 -0.75 4.34 3.99 1x46A1 ALA 107 HB3 -0.15 0.03 0.05 -0.04 1.41 1.31 1x46A1 HIS 108 H -0.29 0.06 -0.35 -0.55 8.41 7.29 1x46A1 HIS 108 HA -0.06 0.04 0.39 -0.75 4.63 4.25 1x46A1 HIS 108 HB2 -0.14 0.21 0.09 -0.04 3.26 3.38 1x46A1 HIS 108 HB3 -0.08 0.03 -0.02 -0.04 3.20 3.09 1x46A1 HIS 108 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.84 1x46A1 HIS 108 HE1 -0.01 0.18 0.08 -0.04 7.75 7.95 1x46A1 PHE 109 H 0.14 0.46 -0.20 -0.55 8.34 8.19 1x46A1 PHE 109 HA 0.10 0.03 0.55 -0.75 4.62 4.55 1x46A1 PHE 109 HB2 0.12 0.13 0.15 -0.04 3.15 3.51 1x46A1 PHE 109 HB3 0.29 -0.04 -0.01 -0.04 3.06 3.25 1x46A1 PHE 109 HD2 0.03 0.03 -0.09 -0.04 7.28 7.21 1x46A1 PHE 109 HE2 -0.15 0.04 -0.13 -0.04 7.38 7.10 1x46A1 PHE 109 HZ -0.57 0.06 -0.12 -0.04 7.32 6.66 1x46A1 GLU 110 H 0.07 0.49 -0.13 -0.55 8.60 8.48 1x46A1 GLU 110 HA 0.13 0.00 0.40 -0.75 4.29 4.07 1x46A1 GLU 110 HB2 -0.00 0.12 0.16 -0.04 2.09 2.33 1x46A1 GLU 110 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 1x46A1 GLU 110 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 1x46A1 GLU 110 HG3 -0.03 0.17 0.01 -0.04 2.34 2.46 1x46A1 GLU 111 H -0.03 0.53 -0.21 -0.55 8.60 8.34 1x46A1 GLU 111 HA -0.22 -0.00 0.45 -0.75 4.29 3.76 1x46A1 GLU 111 HB2 -0.20 0.17 0.18 -0.04 2.09 2.20 1x46A1 GLU 111 HB3 -1.62 -0.02 0.02 -0.04 1.99 0.32 1x46A1 GLU 111 HG2 -0.31 -0.02 0.02 -0.04 2.34 1.98 1x46A1 GLU 111 HG3 -0.11 0.15 0.03 -0.04 2.34 2.36 1x46A1 PHE 112 H 0.10 0.48 -0.17 -0.55 8.34 8.20 1x46A1 PHE 112 HA -0.27 0.00 0.42 -0.75 4.62 4.02 1x46A1 PHE 112 HB2 -0.53 0.04 0.11 -0.04 3.15 2.73 1x46A1 PHE 112 HB3 -0.09 0.15 0.17 -0.04 3.06 3.24 1x46A1 PHE 112 HD2 -0.98 0.02 -0.16 -0.04 7.28 6.12 1x46A1 PHE 112 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.10 1x46A1 PHE 112 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.12 1x46A1 GLU 113 H 0.07 0.57 -0.13 -0.55 8.60 8.56 1x46A1 GLU 113 HA -0.37 -0.02 0.44 -0.75 4.29 3.58 1x46A1 GLU 113 HB2 -0.98 -0.01 0.07 -0.04 2.09 1.13 1x46A1 GLU 113 HB3 -0.17 0.17 0.18 -0.04 1.99 2.13 1x46A1 GLU 113 HG2 -0.26 -0.00 -0.35 -0.04 2.34 1.68 1x46A1 GLU 113 HG3 -1.07 -0.06 -0.04 -0.04 2.34 1.13 1x46A1 THR 114 H -0.04 0.65 -0.10 -0.55 8.28 8.24 1x46A1 THR 114 HA -0.00 -0.04 0.44 -0.75 4.39 4.04 1x46A1 THR 114 HB 0.14 0.14 0.21 -0.04 4.32 4.77 1x46A1 THR 114 HG23 0.13 -0.02 -0.06 -0.04 1.22 1.23 1x46A1 ALA 115 H 0.08 0.63 -0.12 -0.55 8.40 8.45 1x46A1 ALA 115 HA 0.09 0.02 0.40 -0.75 4.34 4.10 1x46A1 ALA 115 HB3 0.17 0.02 0.03 -0.04 1.41 1.59 1x46A1 LEU 116 H -0.26 0.66 -0.08 -0.55 8.37 8.15 1x46A1 LEU 116 HA -0.13 -0.01 0.46 -0.75 4.35 3.92 1x46A1 LEU 116 HB2 -0.40 0.09 0.10 -0.04 1.64 1.39 1x46A1 LEU 116 HB3 -0.13 0.07 0.08 -0.04 1.64 1.62 1x46A1 LEU 116 HG -0.22 -0.06 -0.09 -0.04 1.64 1.23 1x46A1 LEU 116 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1x46A1 LEU 116 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.87 1x46A1 GLU 117 H -0.11 0.72 -0.15 -0.55 8.60 8.52 1x46A1 GLU 117 HA -0.15 -0.03 0.45 -0.75 4.29 3.80 1x46A1 GLU 117 HB2 -0.03 0.18 0.14 -0.04 2.09 2.34 1x46A1 GLU 117 HB3 0.01 -0.09 -0.01 -0.04 1.99 1.86 1x46A1 GLU 117 HG2 0.05 -0.10 -0.00 -0.04 2.34 2.25 1x46A1 GLU 117 HG3 -0.08 0.21 0.03 -0.04 2.34 2.46 1x46A1 ALA 118 H -0.03 0.54 -0.14 -0.55 8.40 8.22 1x46A1 ALA 118 HA -0.11 0.00 0.45 -0.75 4.34 3.92 1x46A1 ALA 118 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1x46A1 PHE 119 H 0.10 0.48 -0.18 -0.55 8.34 8.19 1x46A1 PHE 119 HA 0.03 0.02 0.41 -0.75 4.62 4.32 1x46A1 PHE 119 HB2 -0.03 0.09 0.12 -0.04 3.15 3.29 1x46A1 PHE 119 HB3 -0.06 0.08 0.12 -0.04 3.06 3.17 1x46A1 PHE 119 HD2 0.04 0.02 -0.12 -0.04 7.28 7.18 1x46A1 PHE 119 HE2 -0.09 0.00 -0.07 -0.04 7.38 7.18 1x46A1 PHE 119 HZ -0.32 -0.05 -0.05 -0.04 7.32 6.86 1x46A1 LEU 120 H -0.05 0.72 -0.06 -0.55 8.37 8.43 1x46A1 LEU 120 HA -0.02 -0.01 0.48 -0.75 4.35 4.05 1x46A1 LEU 120 HB2 -0.24 0.10 0.15 -0.04 1.64 1.62 1x46A1 LEU 120 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1x46A1 LEU 120 HG -0.08 0.03 -0.00 -0.04 1.64 1.55 1x46A1 LEU 120 HD13 -1.16 -0.02 -0.13 -0.04 0.93 -0.41 1x46A1 LEU 120 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 1x46A1 GLU 121 H -0.51 0.62 -0.20 -0.55 8.60 7.97 1x46A1 GLU 121 HA -1.05 -0.02 0.41 -0.75 4.29 2.88 1x46A1 GLU 121 HB2 -0.70 0.02 0.09 -0.04 2.09 1.46 1x46A1 GLU 121 HB3 -0.33 0.10 0.12 -0.04 1.99 1.84 1x46A1 GLU 121 HG2 -0.19 0.03 -0.08 -0.04 2.34 2.06 1x46A1 GLU 121 HG3 -0.18 -0.07 -0.02 -0.04 2.34 2.03 1x46A1 SER 122 H -0.34 0.43 -0.25 -0.55 8.46 7.76 1x46A1 SER 122 HA -0.33 0.01 0.48 -0.75 4.49 3.90 1x46A1 SER 122 HB2 -0.67 0.09 0.14 -0.04 3.95 3.47 1x46A1 SER 122 HB3 -0.84 -0.08 0.00 -0.04 3.93 2.97 1x46A1 HIS 123 H -0.30 0.31 -0.17 -0.55 8.41 7.71 1x46A1 HIS 123 HA -0.18 0.19 0.92 -0.75 4.63 4.81 1x46A1 HIS 123 HB2 -0.41 0.03 0.01 -0.04 3.26 2.85 1x46A1 HIS 123 HB3 -0.22 -0.03 0.04 -0.04 3.20 2.94 1x46A1 HIS 123 HD2 -1.96 0.11 0.06 -0.04 6.97 5.13 1x46A1 HIS 123 HE1 -0.17 -0.04 -0.04 -0.04 7.75 7.45 1x46A1 ALA 124 H -0.05 0.62 0.12 -0.55 8.40 8.54 1x46A1 ALA 124 HA 0.06 0.06 0.71 -0.75 4.34 4.42 1x46A1 ALA 124 HB3 0.18 0.01 0.11 -0.04 1.41 1.67 1x46A1 SER 125 H 0.04 0.17 0.19 -0.55 8.46 8.31 1x46A1 SER 125 HA 0.03 0.04 0.37 -0.75 4.49 4.17 1x46A1 SER 125 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1x46A1 SER 125 HB3 0.01 0.07 0.15 -0.04 3.93 4.12 1x46A1 GLY 126 H 0.04 0.15 0.19 -0.55 8.43 8.27 1x46A1 GLY 126 HA2 0.04 -0.01 0.32 -0.51 4.01 3.86 1x46A1 GLY 126 HA3 0.04 0.04 0.37 -0.51 4.01 3.96 1x46A1 TYR 127 H 0.18 0.45 -0.19 -0.55 8.29 8.18 1x46A1 TYR 127 HA 0.06 -0.10 0.39 -0.75 4.56 4.15 1x46A1 TYR 127 HB2 0.02 0.27 0.09 -0.04 3.06 3.40 1x46A1 TYR 127 HB3 -0.00 0.04 0.12 -0.04 2.98 3.10 1x46A1 TYR 127 HD2 0.04 0.01 -0.26 -0.04 7.15 6.90 1x46A1 TYR 127 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 1x46A1 ASN 128 H -0.40 0.01 0.27 -0.55 8.53 7.87 1x46A1 ASN 128 HA 0.03 0.25 0.65 -0.75 4.76 4.93 1x46A1 ASN 128 HB2 -0.02 -0.14 0.21 -0.04 2.88 2.90 1x46A1 ASN 128 HB3 0.00 0.26 -0.14 -0.04 2.79 2.87 1x46A1 ASN 128 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1x46A1 ASN 128 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.78 1x46A1 ALA 129 H -0.02 0.25 0.17 -0.55 8.40 8.25 1x46A1 ALA 129 HA -0.02 0.12 0.39 -0.75 4.34 4.07 1x46A1 ALA 129 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1x46A1 GLY 130 H -0.06 0.11 -0.20 -0.55 8.43 7.74 1x46A1 GLY 130 HA2 -0.03 0.10 0.47 -0.51 4.01 4.05 1x46A1 GLY 130 HA3 -0.04 0.10 0.26 -0.51 4.01 3.81 1x46A1 THR 131 H -0.17 0.09 -0.16 -0.55 8.28 7.49 1x46A1 THR 131 HA 0.00 0.06 0.43 -0.75 4.39 4.13 1x46A1 THR 131 HB -0.99 0.12 0.09 -0.04 4.32 3.50 1x46A1 THR 131 HG23 0.23 0.03 -0.02 -0.04 1.22 1.42 1x46A1 LYS 132 H -0.25 0.47 -0.13 -0.55 8.42 7.96 1x46A1 LYS 132 HA 0.20 0.05 0.37 -0.75 4.32 4.18 1x46A1 LYS 132 HB2 0.07 0.04 0.04 -0.04 1.87 1.98 1x46A1 LYS 132 HB3 0.03 0.07 0.12 -0.04 1.79 1.97 1x46A1 LYS 132 HG2 0.13 -0.04 -0.14 -0.04 1.46 1.36 1x46A1 LYS 132 HG3 0.19 0.01 -0.00 -0.04 1.46 1.62 1x46A1 LYS 132 HD2 0.12 0.02 -0.04 -0.04 1.69 1.75 1x46A1 LYS 132 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1x46A1 LYS 132 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1x46A1 LYS 132 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.95 1x46A1 LYS 133 H 0.01 0.54 -0.12 -0.55 8.42 8.30 1x46A1 LYS 133 HA 0.05 0.03 0.44 -0.75 4.32 4.08 1x46A1 LYS 133 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 1x46A1 LYS 133 HB3 -0.01 0.05 0.17 -0.04 1.79 1.96 1x46A1 LYS 133 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.28 1x46A1 LYS 133 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 1x46A1 LYS 133 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1x46A1 LYS 133 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1x46A1 LYS 133 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x46A1 LYS 133 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1x46A1 ALA 134 H 0.02 0.55 -0.19 -0.55 8.40 8.23 1x46A1 ALA 134 HA -0.08 -0.05 0.42 -0.75 4.34 3.88 1x46A1 ALA 134 HB3 -0.11 0.05 0.16 -0.04 1.41 1.47 1x46A1 TRP 135 H 0.31 0.60 -0.03 -0.55 7.97 8.30 1x46A1 TRP 135 HA -0.02 0.00 0.52 -0.75 4.62 4.37 1x46A1 TRP 135 HB2 0.15 0.12 0.12 -0.04 3.23 3.58 1x46A1 TRP 135 HB3 0.28 -0.03 -0.01 -0.04 3.23 3.43 1x46A1 TRP 135 HD1 0.09 0.21 -0.03 -0.04 7.22 7.45 1x46A1 TRP 135 HE1 0.17 0.01 -0.03 -0.04 10.20 10.32 1x46A1 TRP 135 HE3 -0.03 -0.05 -0.00 -0.04 7.59 7.47 1x46A1 TRP 135 HZ2 0.33 0.01 -0.03 -0.04 7.44 7.70 1x46A1 TRP 135 HZ3 -0.28 -0.00 -0.05 -0.04 7.13 6.75 1x46A1 TRP 135 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.06 1x46A1 ASP 136 H 0.21 0.58 -0.21 -0.55 8.40 8.44 1x46A1 ASP 136 HA 0.20 -0.00 0.40 -0.75 4.63 4.47 1x46A1 ASP 136 HB2 0.08 0.14 0.21 -0.04 2.71 3.10 1x46A1 ASP 136 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 1x46A1 SER 137 H -0.01 0.48 -0.19 -0.55 8.46 8.19 1x46A1 SER 137 HA -0.11 0.03 0.43 -0.75 4.49 4.08 1x46A1 SER 137 HB2 -0.13 0.11 0.18 -0.04 3.95 4.06 1x46A1 SER 137 HB3 -0.17 -0.03 0.04 -0.04 3.93 3.73 1x46A1 ALA 138 H -0.17 0.46 -0.11 -0.55 8.40 8.03 1x46A1 ALA 138 HA -0.40 0.00 0.51 -0.75 4.34 3.70 1x46A1 ALA 138 HB3 -0.42 0.03 0.10 -0.04 1.41 1.07 1x46A1 PHE 139 H -0.02 0.74 -0.03 -0.55 8.34 8.49 1x46A1 PHE 139 HA -0.47 -0.01 0.48 -0.75 4.62 3.87 1x46A1 PHE 139 HB2 -0.13 0.13 0.15 -0.04 3.15 3.26 1x46A1 PHE 139 HB3 -0.65 -0.04 -0.04 -0.04 3.06 2.29 1x46A1 PHE 139 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.20 1x46A1 PHE 139 HE2 0.23 -0.00 -0.05 -0.04 7.38 7.51 1x46A1 PHE 139 HZ 0.24 0.01 -0.07 -0.04 7.32 7.46 1x46A1 ASN 140 H -0.15 0.63 -0.15 -0.55 8.53 8.32 1x46A1 ASN 140 HA -0.11 -0.01 0.40 -0.75 4.76 4.28 1x46A1 ASN 140 HB2 -0.06 0.02 0.13 -0.04 2.88 2.92 1x46A1 ASN 140 HB3 -0.19 0.16 0.19 -0.04 2.79 2.91 1x46A1 ASN 140 HD21 -0.08 0.50 0.02 -0.04 7.03 7.43 1x46A1 ASN 140 HD22 -0.25 -0.07 -0.11 -0.04 7.74 7.27 1x46A1 ASN 141 H -0.43 0.45 -0.26 -0.55 8.53 7.73 1x46A1 ASN 141 HA -0.45 -0.01 0.34 -0.75 4.76 3.89 1x46A1 ASN 141 HB2 -0.87 0.13 0.19 -0.04 2.88 2.30 1x46A1 ASN 141 HB3 -2.22 -0.06 0.00 -0.04 2.79 0.47 1x46A1 ASN 141 HD21 -0.85 0.41 -0.04 -0.04 7.03 6.51 1x46A1 ASN 141 HD22 -1.11 -0.09 0.01 -0.04 7.74 6.50 1x46A1 MET 142 H -0.42 0.63 -0.02 -0.55 8.47 8.11 1x46A1 MET 142 HA -0.10 0.00 0.44 -0.75 4.52 4.10 1x46A1 MET 142 HB2 -0.30 -0.01 0.08 -0.04 2.15 1.87 1x46A1 MET 142 HB3 -0.42 0.10 0.18 -0.04 2.03 1.84 1x46A1 MET 142 HG2 -0.09 -0.03 -0.35 -0.04 2.63 2.12 1x46A1 MET 142 HG3 -0.13 -0.03 -0.02 -0.04 2.56 2.34 1x46A1 MET 142 HE3 0.08 -0.00 -0.08 -0.04 2.10 2.05 1x46A1 TYR 143 H -0.45 0.75 -0.15 -0.55 8.29 7.89 1x46A1 TYR 143 HA -0.65 -0.08 0.42 -0.75 4.56 3.50 1x46A1 TYR 143 HB2 -0.48 0.17 0.11 -0.04 3.06 2.83 1x46A1 TYR 143 HB3 -1.78 -0.07 0.05 -0.04 2.98 1.14 1x46A1 TYR 143 HD2 -0.25 -0.04 -0.09 -0.04 7.15 6.73 1x46A1 TYR 143 HE2 0.17 -0.03 -0.10 -0.04 6.85 6.85 1x46A1 SER 144 H -0.08 0.41 -0.35 -0.55 8.46 7.90 1x46A1 SER 144 HA 0.03 0.17 0.27 -0.75 4.49 4.21 1x46A1 SER 144 HB2 0.15 -0.03 -0.11 -0.04 3.95 3.92 1x46A1 SER 144 HB3 0.05 0.02 -0.33 -0.04 3.93 3.62 1x46A1 VAL 145 H 0.06 0.30 -0.42 -0.55 8.24 7.64 1x46A1 VAL 145 HA 0.06 0.14 0.74 -0.75 4.13 4.31 1x46A1 VAL 145 HB 0.10 0.08 0.10 -0.04 2.12 2.36 1x46A1 VAL 145 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1x46A1 VAL 145 HG23 0.13 -0.02 -0.06 -0.04 0.95 0.97 1x46A1 VAL 146 H -0.02 0.52 0.12 -0.55 8.24 8.30 1x46A1 VAL 146 HA 0.00 0.08 0.50 -0.75 4.13 3.95 1x46A1 VAL 146 HB -0.10 -0.01 0.04 -0.04 2.12 2.00 1x46A1 VAL 146 HG13 -0.41 -0.03 -0.18 -0.04 0.97 0.31 1x46A1 VAL 146 HG23 -0.12 0.05 -0.02 -0.04 0.95 0.82 1x46A1 PHE 147 H 0.08 0.56 0.08 -0.55 8.34 8.51 1x46A1 PHE 147 HA -0.03 -0.06 0.31 -0.75 4.62 4.09 1x46A1 PHE 147 HB2 0.02 0.26 0.13 -0.04 3.15 3.53 1x46A1 PHE 147 HB3 -0.01 -0.05 0.03 -0.04 3.06 2.99 1x46A1 PHE 147 HD2 -0.08 0.01 -0.02 -0.04 7.28 7.15 1x46A1 PHE 147 HE2 -0.30 -0.01 0.00 -0.04 7.38 7.03 1x46A1 PHE 147 HZ -1.01 -0.01 -0.01 -0.04 7.32 6.26 1x46A1 PRO 148 HA 0.08 0.03 0.41 -0.51 4.44 4.45 1x46A1 PRO 148 HB2 0.05 0.06 -0.06 -0.04 2.28 2.28 1x46A1 PRO 148 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 1x46A1 PRO 148 HG2 0.06 0.17 0.07 -0.04 2.03 2.29 1x46A1 PRO 148 HG3 0.09 -0.00 0.02 -0.04 2.03 2.10 1x46A1 PRO 148 HD2 0.09 0.16 -0.79 -0.04 3.68 3.09 1x46A1 PRO 148 HD3 0.14 0.16 -0.10 -0.04 3.65 3.81 1x46A1 GLU 149 H 0.08 0.48 -0.52 -0.55 8.60 8.09 1x46A1 GLU 149 HA 0.04 0.10 0.65 -0.75 4.29 4.33 1x46A1 GLU 149 HB2 0.06 0.08 -0.01 -0.04 2.09 2.18 1x46A1 GLU 149 HB3 0.05 -0.08 -0.08 -0.04 1.99 1.85 1x46A1 GLU 149 HG2 0.04 0.22 0.06 -0.04 2.34 2.62 1x46A1 GLU 149 HG3 0.03 -0.03 0.13 -0.04 2.34 2.43 1x46A1 LEU 150 H 0.07 0.47 -0.26 -0.55 8.37 8.11 1x46A1 LEU 150 HA 0.08 0.19 0.50 -0.75 4.35 4.37 1x46A1 LEU 150 HB2 0.01 0.03 0.13 -0.04 1.64 1.76 1x46A1 LEU 150 HB3 0.06 0.03 0.08 -0.04 1.64 1.77 1x46A1 LEU 150 HG 0.12 0.19 -0.13 -0.04 1.64 1.78 1x46A1 LEU 150 HD13 0.09 -0.06 -0.24 -0.04 0.93 0.67 1x46A1 LEU 150 HD23 0.25 0.07 -0.16 -0.04 0.89 1.02