============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 31.637 14.315 125.713 -99.200 -91.000 HIS 11 0.900 17.343 4.080 124.855 -99.200 -91.000 PHE 24 1.000 25.301 21.726 131.024 -99.200 -91.000 TRP 31 1.040 29.233 24.242 123.640 -99.200 -91.000 TRP6 31 1.020 27.390 25.448 122.790 -99.200 -91.000 HIS 41 0.900 10.116 1.376 124.868 -99.200 -91.000 TYR 51 0.840 9.365 5.428 128.468 -99.200 -91.000 HIS 65 0.900 20.280 28.356 127.296 -99.200 -91.000 HIS 84 0.900 11.190 24.160 122.822 -99.200 -91.000 PHE 85 1.000 18.010 19.265 122.737 -99.200 -91.000 TRP 91 1.040 28.545 13.163 110.173 -99.200 -91.000 TRP6 91 1.020 27.644 11.231 109.140 -99.200 -91.000 PHE 102 1.000 32.735 11.295 112.917 -99.200 -91.000 HIS 105 0.900 22.796 6.397 119.400 -99.200 -91.000 HIS 107 0.900 22.236 5.250 114.407 -99.200 -91.000 PHE 109 1.000 30.770 7.057 109.433 -99.200 -91.000 TYR 125 0.840 31.632 3.948 120.593 -99.200 -91.000 HIS 127 0.900 23.215 1.503 118.790 -99.200 -91.000 HIS 129 0.900 22.035 1.043 125.886 -99.200 -91.000 PHE 140 1.000 44.006 8.712 122.425 -99.200 -91.000 HIS 141 0.900 37.656 2.751 119.264 -99.200 -91.000 PHE 142 1.000 34.446 9.514 126.841 -99.200 -91.000 TYR 158 0.840 28.676 12.422 134.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1su1A1 MET 1 HA 0.02 -0.02 0.21 -0.75 4.52 3.98 1su1A1 MET 1 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 1su1A1 MET 1 HB3 0.01 -0.16 0.16 -0.04 2.03 2.00 1su1A1 MET 1 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.57 1su1A1 MET 1 HG3 0.02 0.03 -0.04 -0.04 2.56 2.53 1su1A1 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 1su1A1 MET 2 H 0.02 0.12 0.10 -0.55 8.47 8.16 1su1A1 MET 2 HA 0.05 0.13 0.72 -0.75 4.52 4.67 1su1A1 MET 2 HB2 0.05 0.11 -0.20 -0.04 2.15 2.06 1su1A1 MET 2 HB3 0.04 -0.05 0.06 -0.04 2.03 2.04 1su1A1 MET 2 HG2 0.07 -0.06 -0.16 -0.04 2.63 2.44 1su1A1 MET 2 HG3 0.09 -0.00 -0.21 -0.04 2.56 2.39 1su1A1 MET 2 HE3 0.17 -0.00 -0.02 -0.04 2.10 2.20 1su1A1 LYS 3 H 0.05 0.23 0.17 -0.55 8.42 8.32 1su1A1 LYS 3 HA 0.05 0.34 1.14 -0.75 4.32 5.09 1su1A1 LYS 3 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1su1A1 LYS 3 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1su1A1 LYS 3 HG2 0.04 -0.09 -0.20 -0.04 1.46 1.16 1su1A1 LYS 3 HG3 0.04 0.09 0.14 -0.04 1.46 1.69 1su1A1 LYS 3 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 1su1A1 LYS 3 HD3 -0.01 0.12 -0.26 -0.04 1.68 1.49 1su1A1 LYS 3 HE2 0.02 -0.05 -0.13 -0.04 2.99 2.80 1su1A1 LYS 3 HE3 0.03 -0.10 -0.04 -0.04 2.99 2.84 1su1A1 LEU 4 H 0.07 0.47 0.37 -0.55 8.37 8.74 1su1A1 LEU 4 HA 0.04 0.19 1.11 -0.75 4.35 4.92 1su1A1 LEU 4 HB2 -0.13 -0.07 -0.05 -0.04 1.64 1.35 1su1A1 LEU 4 HB3 -0.32 0.09 0.00 -0.04 1.64 1.38 1su1A1 LEU 4 HG 0.08 -0.12 -0.46 -0.04 1.64 1.10 1su1A1 LEU 4 HD13 0.07 0.00 -0.15 -0.04 0.93 0.82 1su1A1 LEU 4 HD23 0.19 0.05 -0.05 -0.04 0.89 1.04 1su1A1 MET 5 H -0.05 0.53 0.37 -0.55 8.47 8.77 1su1A1 MET 5 HA 0.17 0.25 1.11 -0.75 4.52 5.30 1su1A1 MET 5 HB2 0.23 -0.01 0.05 -0.04 2.15 2.38 1su1A1 MET 5 HB3 0.13 -0.02 0.17 -0.04 2.03 2.27 1su1A1 MET 5 HG2 0.17 -0.05 -0.17 -0.04 2.63 2.54 1su1A1 MET 5 HG3 0.39 0.14 0.14 -0.04 2.56 3.19 1su1A1 MET 5 HE3 -0.16 0.04 -0.01 -0.04 2.10 1.92 1su1A1 PHE 6 H 0.42 0.80 0.31 -0.55 8.34 9.31 1su1A1 PHE 6 HA 0.08 0.33 1.11 -0.75 4.62 5.38 1su1A1 PHE 6 HB2 0.19 -0.11 0.02 -0.04 3.15 3.20 1su1A1 PHE 6 HB3 0.11 0.03 -0.06 -0.04 3.06 3.09 1su1A1 PHE 6 HD2 0.15 0.03 -0.38 -0.04 7.28 7.04 1su1A1 PHE 6 HE2 0.06 -0.01 -0.27 -0.04 7.38 7.13 1su1A1 PHE 6 HZ 0.05 -0.01 -0.21 -0.04 7.32 7.11 1su1A1 ALA 7 H 0.13 0.67 0.31 -0.55 8.40 8.97 1su1A1 ALA 7 HA 0.13 0.18 0.83 -0.75 4.34 4.73 1su1A1 ALA 7 HB3 0.02 0.00 -0.06 -0.04 1.41 1.34 1su1A1 SER 8 H 0.05 0.38 0.17 -0.55 8.46 8.51 1su1A1 SER 8 HA 0.06 0.01 0.80 -0.75 4.49 4.61 1su1A1 SER 8 HB2 0.05 0.03 -0.21 -0.04 3.95 3.78 1su1A1 SER 8 HB3 -0.01 0.29 -0.04 -0.04 3.93 4.13 1su1A1 ASP 9 H 0.05 0.41 0.15 -0.55 8.40 8.47 1su1A1 ASP 9 HA -0.20 0.15 0.50 -0.75 4.63 4.32 1su1A1 ASP 9 HB2 -0.17 0.02 -0.11 -0.04 2.71 2.41 1su1A1 ASP 9 HB3 -0.11 0.07 0.14 -0.04 2.70 2.76 1su1A1 ILE 10 H -0.07 0.13 -0.07 -0.55 8.25 7.69 1su1A1 ILE 10 HA 0.02 0.06 0.40 -0.75 4.18 3.91 1su1A1 ILE 10 HB -0.01 0.02 0.16 -0.04 1.89 2.03 1su1A1 ILE 10 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1su1A1 ILE 10 HG13 -0.00 -0.10 -0.25 -0.04 1.21 0.83 1su1A1 ILE 10 HG23 0.02 -0.05 -0.11 -0.04 0.93 0.75 1su1A1 ILE 10 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1su1A1 HIS 11 H -0.15 0.52 -0.02 -0.55 8.41 8.21 1su1A1 HIS 11 HA 0.11 0.00 -0.26 -0.75 4.63 3.73 1su1A1 HIS 11 HB2 0.09 0.11 -0.37 -0.04 3.26 3.04 1su1A1 HIS 11 HB3 0.16 -0.02 0.11 -0.04 3.20 3.40 1su1A1 HIS 11 HD2 -0.04 0.10 -0.16 -0.04 6.97 6.83 1su1A1 HIS 11 HE1 0.11 -0.15 -0.08 -0.04 7.75 7.59 1su1A1 GLY 12 H 0.08 0.46 -0.28 -0.55 8.43 8.15 1su1A1 GLY 12 HA2 -0.03 -0.09 0.27 -0.51 4.01 3.66 1su1A1 GLY 12 HA3 0.02 0.18 0.45 -0.51 4.01 4.15 1su1A1 SER 13 H 0.11 0.48 -0.37 -0.55 8.46 8.13 1su1A1 SER 13 HA 0.08 0.12 0.31 -0.75 4.49 4.25 1su1A1 SER 13 HB2 0.10 0.10 0.03 -0.04 3.95 4.14 1su1A1 SER 13 HB3 0.06 -0.04 0.14 -0.04 3.93 4.05 1su1A1 LEU 14 H 0.00 0.66 0.33 -0.55 8.37 8.81 1su1A1 LEU 14 HA -0.01 -0.00 0.42 -0.75 4.35 4.00 1su1A1 LEU 14 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 1su1A1 LEU 14 HB3 -0.01 0.14 0.21 -0.04 1.64 1.94 1su1A1 LEU 14 HG -0.01 -0.00 -0.21 -0.04 1.64 1.38 1su1A1 LEU 14 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1su1A1 LEU 14 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1su1A1 PRO 15 HA 0.00 0.07 0.43 -0.51 4.44 4.43 1su1A1 PRO 15 HB2 0.02 0.06 0.01 -0.04 2.28 2.32 1su1A1 PRO 15 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 1su1A1 PRO 15 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 1su1A1 PRO 15 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1su1A1 PRO 15 HD2 0.03 0.21 0.08 -0.04 3.68 3.95 1su1A1 PRO 15 HD3 0.01 0.18 0.30 -0.04 3.65 4.10 1su1A1 ALA 16 H 0.02 0.19 -0.23 -0.55 8.40 7.83 1su1A1 ALA 16 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1su1A1 ALA 16 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1su1A1 THR 17 H 0.00 0.38 -0.37 -0.55 8.28 7.75 1su1A1 THR 17 HA -0.01 -0.01 0.32 -0.75 4.39 3.94 1su1A1 THR 17 HB -0.01 0.12 0.12 -0.04 4.32 4.51 1su1A1 THR 17 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 1su1A1 GLU 18 H -0.01 0.60 -0.03 -0.55 8.60 8.61 1su1A1 GLU 18 HA -0.01 0.03 0.45 -0.75 4.29 4.02 1su1A1 GLU 18 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1su1A1 GLU 18 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1su1A1 GLU 18 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1su1A1 GLU 18 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.30 1su1A1 ARG 19 H -0.02 0.50 -0.23 -0.55 8.46 8.16 1su1A1 ARG 19 HA -0.03 0.02 0.42 -0.75 4.34 4.00 1su1A1 ARG 19 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 1su1A1 ARG 19 HB3 -0.03 0.11 0.16 -0.04 1.80 2.00 1su1A1 ARG 19 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 1su1A1 ARG 19 HG3 -0.10 -0.02 -0.21 -0.04 1.67 1.31 1su1A1 ARG 19 HD2 -0.05 -0.10 0.07 -0.04 3.22 3.09 1su1A1 ARG 19 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1su1A1 VAL 20 H -0.05 0.62 -0.03 -0.55 8.24 8.23 1su1A1 VAL 20 HA -0.16 0.03 0.38 -0.75 4.13 3.62 1su1A1 VAL 20 HB -0.04 0.09 0.14 -0.04 2.12 2.27 1su1A1 VAL 20 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 1su1A1 VAL 20 HG23 -0.04 0.05 0.02 -0.04 0.95 0.94 1su1A1 LEU 21 H -0.02 0.56 -0.28 -0.55 8.37 8.09 1su1A1 LEU 21 HA 0.08 -0.00 0.42 -0.75 4.35 4.09 1su1A1 LEU 21 HB2 0.00 0.15 0.12 -0.04 1.64 1.87 1su1A1 LEU 21 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.56 1su1A1 LEU 21 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1su1A1 LEU 21 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 1su1A1 LEU 21 HD23 0.00 0.00 -0.20 -0.04 0.89 0.65 1su1A1 GLU 22 H -0.02 0.40 -0.23 -0.55 8.60 8.22 1su1A1 GLU 22 HA -0.01 0.05 0.55 -0.75 4.29 4.13 1su1A1 GLU 22 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.05 1su1A1 GLU 22 HB3 -0.01 0.08 0.13 -0.04 1.99 2.14 1su1A1 GLU 22 HG2 -0.04 0.14 0.17 -0.04 2.34 2.58 1su1A1 GLU 22 HG3 -0.03 0.01 -0.26 -0.04 2.34 2.02 1su1A1 LEU 23 H -0.05 0.60 -0.06 -0.55 8.37 8.31 1su1A1 LEU 23 HA -0.04 0.03 0.39 -0.75 4.35 3.98 1su1A1 LEU 23 HB2 -0.21 0.10 0.16 -0.04 1.64 1.65 1su1A1 LEU 23 HB3 -0.17 -0.05 -0.01 -0.04 1.64 1.36 1su1A1 LEU 23 HG -0.12 0.07 0.05 -0.04 1.64 1.60 1su1A1 LEU 23 HD13 -0.50 0.00 -0.06 -0.04 0.93 0.33 1su1A1 LEU 23 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 1su1A1 PHE 24 H 0.10 0.60 -0.13 -0.55 8.34 8.36 1su1A1 PHE 24 HA -0.04 -0.02 0.36 -0.75 4.62 4.17 1su1A1 PHE 24 HB2 -0.06 0.00 0.04 -0.04 3.15 3.09 1su1A1 PHE 24 HB3 -0.07 0.07 0.10 -0.04 3.06 3.12 1su1A1 PHE 24 HD2 -0.06 -0.03 -0.06 -0.04 7.28 7.09 1su1A1 PHE 24 HE2 -0.11 0.00 -0.27 -0.04 7.38 6.95 1su1A1 PHE 24 HZ -0.17 0.12 -0.19 -0.04 7.32 7.05 1su1A1 ALA 25 H -0.00 0.46 -0.26 -0.55 8.40 8.06 1su1A1 ALA 25 HA -0.35 0.02 0.37 -0.75 4.34 3.62 1su1A1 ALA 25 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 1su1A1 GLN 26 H -0.08 0.31 -0.58 -0.55 8.47 7.57 1su1A1 GLN 26 HA -0.08 0.11 0.74 -0.75 4.36 4.38 1su1A1 GLN 26 HB2 -0.03 0.07 0.04 -0.04 2.15 2.19 1su1A1 GLN 26 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1su1A1 GLN 26 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.18 1su1A1 GLN 26 HG3 -0.04 0.42 0.05 -0.04 2.39 2.78 1su1A1 GLN 26 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 1su1A1 GLN 26 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.56 1su1A1 SER 27 H -0.10 0.39 -0.06 -0.55 8.46 8.14 1su1A1 SER 27 HA -0.01 0.04 0.38 -0.75 4.49 4.15 1su1A1 SER 27 HB2 0.06 -0.08 0.01 -0.04 3.95 3.90 1su1A1 SER 27 HB3 0.06 0.13 0.11 -0.04 3.93 4.18 1su1A1 GLY 28 H -0.21 0.27 -0.21 -0.55 8.43 7.72 1su1A1 GLY 28 HA2 -0.15 0.03 0.22 -0.51 4.01 3.60 1su1A1 GLY 28 HA3 -0.08 0.09 0.52 -0.51 4.01 4.02 1su1A1 ALA 29 H -0.14 0.01 -0.30 -0.55 8.40 7.43 1su1A1 ALA 29 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1su1A1 ALA 29 HB3 0.15 -0.01 -0.07 -0.04 1.41 1.44 1su1A1 GLN 30 H -0.00 0.39 0.35 -0.55 8.47 8.67 1su1A1 GLN 30 HA -0.26 0.08 0.47 -0.75 4.36 3.90 1su1A1 GLN 30 HB2 -0.04 -0.04 0.25 -0.04 2.15 2.28 1su1A1 GLN 30 HB3 0.06 -0.04 0.17 -0.04 2.02 2.17 1su1A1 GLN 30 HG2 -0.76 0.01 0.01 -0.04 2.40 1.62 1su1A1 GLN 30 HG3 -0.24 0.01 0.10 -0.04 2.39 2.21 1su1A1 GLN 30 HE21 0.14 -0.01 0.04 -0.04 6.97 7.10 1su1A1 GLN 30 HE22 0.01 -0.00 0.04 -0.04 7.69 7.69 1su1A1 TRP 31 H 0.17 0.12 0.13 -0.55 7.97 7.83 1su1A1 TRP 31 HA 0.04 0.36 0.97 -0.75 4.62 5.23 1su1A1 TRP 31 HB2 -0.09 -0.12 -0.06 -0.04 3.23 2.91 1su1A1 TRP 31 HB3 -0.11 0.06 -0.06 -0.04 3.23 3.08 1su1A1 TRP 31 HD1 -0.02 -0.07 -0.09 -0.04 7.22 7.00 1su1A1 TRP 31 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.09 1su1A1 TRP 31 HE3 -0.08 0.11 -0.35 -0.04 7.59 7.23 1su1A1 TRP 31 HZ2 0.01 -0.06 0.00 -0.04 7.44 7.35 1su1A1 TRP 31 HZ3 -0.02 0.12 -0.06 -0.04 7.13 7.13 1su1A1 TRP 31 HH2 0.01 -0.04 0.03 -0.04 7.19 7.15 1su1A1 LEU 32 H -0.07 0.75 0.32 -0.55 8.37 8.82 1su1A1 LEU 32 HA -0.32 0.12 0.90 -0.75 4.35 4.29 1su1A1 LEU 32 HB2 -1.91 0.03 -0.01 -0.04 1.64 -0.29 1su1A1 LEU 32 HB3 -0.67 0.03 0.11 -0.04 1.64 1.08 1su1A1 LEU 32 HG -0.33 -0.09 -0.37 -0.04 1.64 0.81 1su1A1 LEU 32 HD13 -0.26 0.02 -0.16 -0.04 0.93 0.49 1su1A1 LEU 32 HD23 -0.44 -0.01 -0.13 -0.04 0.89 0.27 1su1A1 VAL 33 H -0.26 0.88 0.32 -0.55 8.24 8.63 1su1A1 VAL 33 HA -0.11 0.35 1.03 -0.75 4.13 4.65 1su1A1 VAL 33 HB -0.51 -0.03 0.12 -0.04 2.12 1.66 1su1A1 VAL 33 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1su1A1 VAL 33 HG23 -0.25 0.00 -0.16 -0.04 0.95 0.50 1su1A1 ILE 34 H -0.06 0.47 0.25 -0.55 8.25 8.36 1su1A1 ILE 34 HA 0.03 0.32 0.88 -0.75 4.18 4.66 1su1A1 ILE 34 HB 0.02 0.01 0.12 -0.04 1.89 1.99 1su1A1 ILE 34 HG12 -0.07 0.02 -0.15 -0.04 1.49 1.25 1su1A1 ILE 34 HG13 -0.17 0.10 -0.20 -0.04 1.21 0.90 1su1A1 ILE 34 HG23 0.07 -0.09 -0.13 -0.04 0.93 0.74 1su1A1 ILE 34 HD13 -0.14 -0.01 -0.11 -0.04 0.88 0.58 1su1A1 LEU 35 H 0.11 0.59 0.33 -0.55 8.37 8.86 1su1A1 LEU 35 HA 0.15 0.16 0.57 -0.75 4.35 4.48 1su1A1 LEU 35 HB2 0.12 -0.08 0.08 -0.04 1.64 1.72 1su1A1 LEU 35 HB3 0.16 0.00 0.12 -0.04 1.64 1.89 1su1A1 LEU 35 HG 0.23 0.09 -0.16 -0.04 1.64 1.76 1su1A1 LEU 35 HD13 0.06 -0.02 -0.25 -0.04 0.93 0.69 1su1A1 LEU 35 HD23 0.22 0.04 -0.24 -0.04 0.89 0.87 1su1A1 GLY 36 H 0.10 0.05 -0.40 -0.55 8.43 7.64 1su1A1 GLY 36 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 1su1A1 GLY 36 HA3 0.07 0.21 0.68 -0.51 4.01 4.46 1su1A1 ASP 37 H -0.16 0.06 0.21 -0.55 8.40 7.96 1su1A1 ASP 37 HA -0.17 -0.04 0.30 -0.75 4.63 3.97 1su1A1 ASP 37 HB2 -0.12 0.26 0.36 -0.04 2.71 3.17 1su1A1 ASP 37 HB3 -0.64 0.15 0.16 -0.04 2.70 2.33 1su1A1 VAL 38 H -0.07 0.03 0.07 -0.55 8.24 7.73 1su1A1 VAL 38 HA -0.02 0.12 0.52 -0.75 4.13 4.00 1su1A1 VAL 38 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 1su1A1 VAL 38 HG13 0.05 0.05 -0.17 -0.04 0.97 0.86 1su1A1 VAL 38 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1su1A1 LEU 39 H -0.01 -0.01 0.05 -0.55 8.37 7.85 1su1A1 LEU 39 HA 0.02 0.23 0.90 -0.75 4.35 4.74 1su1A1 LEU 39 HB2 0.00 -0.05 0.01 -0.04 1.64 1.57 1su1A1 LEU 39 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.59 1su1A1 LEU 39 HG -0.02 -0.12 -0.10 -0.04 1.64 1.35 1su1A1 LEU 39 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1su1A1 LEU 39 HD23 -0.02 0.07 -0.20 -0.04 0.89 0.69 1su1A1 ASN 40 H 0.05 -0.06 -0.04 -0.55 8.53 7.93 1su1A1 ASN 40 HA 0.21 0.12 0.53 -0.75 4.76 4.86 1su1A1 ASN 40 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 1su1A1 ASN 40 HB3 0.03 0.04 0.10 -0.04 2.79 2.91 1su1A1 ASN 40 HD21 -0.10 -0.00 0.04 -0.04 7.03 6.93 1su1A1 ASN 40 HD22 -0.02 0.16 0.10 -0.04 7.74 7.94 1su1A1 HIS 41 H 0.25 0.12 0.10 -0.55 8.41 8.35 1su1A1 HIS 41 HA 0.18 0.20 0.44 -0.75 4.63 4.69 1su1A1 HIS 41 HB2 -0.21 0.14 -0.04 -0.04 3.26 3.11 1su1A1 HIS 41 HB3 -0.47 0.00 0.10 -0.04 3.20 2.79 1su1A1 HIS 41 HD2 -0.09 -0.06 0.04 -0.04 6.97 6.82 1su1A1 HIS 41 HE1 -0.07 0.04 -0.14 -0.04 7.75 7.54 1su1A1 GLY 42 H -0.52 -0.08 -0.30 -0.55 8.43 6.99 1su1A1 GLY 42 HA2 -0.12 0.01 0.31 -0.51 4.01 3.70 1su1A1 GLY 42 HA3 -0.08 0.20 0.72 -0.51 4.01 4.34 1su1A1 PRO 43 HA -0.00 0.11 0.39 -0.51 4.44 4.42 1su1A1 PRO 43 HB2 -0.02 0.04 0.01 -0.04 2.28 2.26 1su1A1 PRO 43 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1su1A1 PRO 43 HG2 -0.04 0.06 0.07 -0.04 2.03 2.09 1su1A1 PRO 43 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 1su1A1 PRO 43 HD2 -0.05 0.13 0.16 -0.04 3.68 3.88 1su1A1 PRO 43 HD3 -0.13 0.03 0.19 -0.04 3.65 3.70 1su1A1 ARG 44 H -0.03 -0.01 -0.39 -0.55 8.46 7.48 1su1A1 ARG 44 HA -0.00 0.13 0.57 -0.75 4.34 4.28 1su1A1 ARG 44 HB2 -0.02 -0.03 -0.00 -0.04 1.90 1.80 1su1A1 ARG 44 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 1su1A1 ARG 44 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 1su1A1 ARG 44 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.49 1su1A1 ARG 44 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1su1A1 ARG 44 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1su1A1 ASN 45 H -0.00 0.29 -0.29 -0.55 8.53 7.98 1su1A1 ASN 45 HA -0.02 0.11 0.85 -0.75 4.76 4.95 1su1A1 ASN 45 HB2 -0.05 0.22 -0.01 -0.04 2.88 3.00 1su1A1 ASN 45 HB3 -0.06 0.05 0.06 -0.04 2.79 2.80 1su1A1 ASN 45 HD21 -0.14 -0.12 0.01 -0.04 7.03 6.73 1su1A1 ASN 45 HD22 -0.32 0.53 0.24 -0.04 7.74 8.15 1su1A1 ALA 46 H -0.03 0.08 0.13 -0.55 8.40 8.03 1su1A1 ALA 46 HA -0.09 0.04 0.52 -0.75 4.34 4.07 1su1A1 ALA 46 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.40 1su1A1 LEU 47 H -0.22 0.02 0.13 -0.55 8.37 7.76 1su1A1 LEU 47 HA -0.40 0.07 0.40 -0.75 4.35 3.67 1su1A1 LEU 47 HB2 -0.18 -0.06 0.12 -0.04 1.64 1.49 1su1A1 LEU 47 HB3 -0.28 0.07 0.11 -0.04 1.64 1.49 1su1A1 LEU 47 HG -0.39 -0.03 0.11 -0.04 1.64 1.29 1su1A1 LEU 47 HD13 -0.17 -0.01 0.05 -0.04 0.93 0.77 1su1A1 LEU 47 HD23 -1.31 0.01 0.02 -0.04 0.89 -0.43 1su1A1 PRO 48 HA 0.01 0.14 0.56 -0.51 4.44 4.65 1su1A1 PRO 48 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 1su1A1 PRO 48 HB3 0.06 0.07 0.03 -0.04 2.02 2.14 1su1A1 PRO 48 HG2 0.22 -0.09 -0.30 -0.04 2.03 1.83 1su1A1 PRO 48 HG3 0.25 0.17 -0.09 -0.04 2.03 2.32 1su1A1 PRO 48 HD2 -0.05 -0.06 0.18 -0.04 3.68 3.71 1su1A1 PRO 48 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 1su1A1 GLU 49 H 0.04 0.20 0.17 -0.55 8.60 8.46 1su1A1 GLU 49 HA 0.03 0.04 0.50 -0.75 4.29 4.11 1su1A1 GLU 49 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1su1A1 GLU 49 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 1su1A1 GLU 49 HG2 0.02 -0.01 0.07 -0.04 2.34 2.37 1su1A1 GLU 49 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 1su1A1 GLY 50 H 0.05 0.15 0.20 -0.55 8.43 8.27 1su1A1 GLY 50 HA2 0.04 0.04 0.32 -0.51 4.01 3.91 1su1A1 GLY 50 HA3 0.04 0.01 0.45 -0.51 4.01 4.00 1su1A1 TYR 51 H 0.17 0.21 -0.13 -0.55 8.29 7.99 1su1A1 TYR 51 HA 0.03 0.14 0.27 -0.75 4.56 4.24 1su1A1 TYR 51 HB2 -0.00 0.19 0.07 -0.04 3.06 3.28 1su1A1 TYR 51 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.04 1su1A1 TYR 51 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 1su1A1 TYR 51 HE2 0.11 0.06 -0.02 -0.04 6.85 6.96 1su1A1 ALA 52 H -0.22 0.63 0.37 -0.55 8.40 8.62 1su1A1 ALA 52 HA -0.20 0.12 0.70 -0.75 4.34 4.20 1su1A1 ALA 52 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1su1A1 PRO 53 HA -0.16 0.04 0.40 -0.51 4.44 4.21 1su1A1 PRO 53 HB2 -0.12 -0.03 0.07 -0.04 2.28 2.16 1su1A1 PRO 53 HB3 -0.10 -0.01 0.03 -0.04 2.02 1.89 1su1A1 PRO 53 HG2 -0.31 0.03 0.05 -0.04 2.03 1.77 1su1A1 PRO 53 HG3 -0.72 0.23 0.13 -0.04 2.03 1.63 1su1A1 PRO 53 HD2 -0.36 0.10 0.09 -0.04 3.68 3.46 1su1A1 PRO 53 HD3 -1.24 0.19 -0.11 -0.04 3.65 2.45 1su1A1 ALA 54 H -0.10 0.16 -0.11 -0.55 8.40 7.80 1su1A1 ALA 54 HA -0.05 0.06 0.37 -0.75 4.34 3.98 1su1A1 ALA 54 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1su1A1 LYS 55 H -0.06 0.19 -0.19 -0.55 8.42 7.81 1su1A1 LYS 55 HA -0.03 0.06 0.48 -0.75 4.32 4.07 1su1A1 LYS 55 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.86 1su1A1 LYS 55 HB3 -0.04 0.11 0.10 -0.04 1.79 1.92 1su1A1 LYS 55 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 1su1A1 LYS 55 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1su1A1 LYS 55 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.67 1su1A1 LYS 55 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1su1A1 LYS 55 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1su1A1 LYS 55 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1su1A1 VAL 56 H -0.06 0.50 -0.07 -0.55 8.24 8.05 1su1A1 VAL 56 HA -0.02 0.02 0.33 -0.75 4.13 3.70 1su1A1 VAL 56 HB -0.05 0.08 0.02 -0.04 2.12 2.13 1su1A1 VAL 56 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1su1A1 VAL 56 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.54 1su1A1 VAL 57 H -0.04 0.45 -0.40 -0.55 8.24 7.70 1su1A1 VAL 57 HA -0.02 -0.04 0.29 -0.75 4.13 3.61 1su1A1 VAL 57 HB -0.05 0.25 0.15 -0.04 2.12 2.43 1su1A1 VAL 57 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.58 1su1A1 VAL 57 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 1su1A1 GLU 58 H -0.04 0.33 -0.03 -0.55 8.60 8.32 1su1A1 GLU 58 HA -0.05 0.04 0.40 -0.75 4.29 3.93 1su1A1 GLU 58 HB2 -0.02 0.09 0.19 -0.04 2.09 2.31 1su1A1 GLU 58 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.90 1su1A1 GLU 58 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 1su1A1 GLU 58 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 1su1A1 ARG 59 H -0.01 0.44 -0.26 -0.55 8.46 8.07 1su1A1 ARG 59 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1su1A1 ARG 59 HB2 -0.01 0.07 0.09 -0.04 1.90 2.01 1su1A1 ARG 59 HB3 -0.00 -0.01 -0.07 -0.04 1.80 1.68 1su1A1 ARG 59 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 1su1A1 ARG 59 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.52 1su1A1 ARG 59 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1su1A1 ARG 59 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1su1A1 LEU 60 H 0.02 0.63 -0.03 -0.55 8.37 8.44 1su1A1 LEU 60 HA 0.00 0.06 0.42 -0.75 4.35 4.07 1su1A1 LEU 60 HB2 0.13 0.06 0.09 -0.04 1.64 1.87 1su1A1 LEU 60 HB3 0.21 -0.06 -0.03 -0.04 1.64 1.72 1su1A1 LEU 60 HG 0.03 0.14 0.01 -0.04 1.64 1.77 1su1A1 LEU 60 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.84 1su1A1 LEU 60 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1su1A1 ASN 61 H 0.01 0.55 -0.25 -0.55 8.53 8.29 1su1A1 ASN 61 HA 0.13 -0.04 0.42 -0.75 4.76 4.52 1su1A1 ASN 61 HB2 -0.11 0.17 0.14 -0.04 2.88 3.03 1su1A1 ASN 61 HB3 -0.13 -0.02 0.08 -0.04 2.79 2.68 1su1A1 ASN 61 HD21 -0.51 0.34 0.14 -0.04 7.03 6.95 1su1A1 ASN 61 HD22 -0.44 -0.03 -0.02 -0.04 7.74 7.21 1su1A1 GLU 62 H 0.03 0.37 -0.43 -0.55 8.60 8.03 1su1A1 GLU 62 HA 0.07 0.03 0.45 -0.75 4.29 4.08 1su1A1 GLU 62 HB2 0.04 0.19 0.12 -0.04 2.09 2.39 1su1A1 GLU 62 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1su1A1 GLU 62 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 1su1A1 GLU 62 HG3 0.02 0.15 0.09 -0.04 2.34 2.56 1su1A1 VAL 63 H 0.05 0.39 -0.40 -0.55 8.24 7.72 1su1A1 VAL 63 HA 0.12 0.21 0.88 -0.75 4.13 4.58 1su1A1 VAL 63 HB 0.06 0.01 -0.11 -0.04 2.12 2.04 1su1A1 VAL 63 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.76 1su1A1 VAL 63 HG23 0.08 -0.02 0.03 -0.04 0.95 1.00 1su1A1 ALA 64 H 0.16 0.41 -0.26 -0.55 8.40 8.17 1su1A1 ALA 64 HA 0.04 -0.01 0.29 -0.75 4.34 3.91 1su1A1 ALA 64 HB3 0.30 0.03 0.04 -0.04 1.41 1.74 1su1A1 HIS 65 H 0.55 0.12 -0.22 -0.55 8.41 8.32 1su1A1 HIS 65 HA 0.13 0.07 0.40 -0.75 4.63 4.48 1su1A1 HIS 65 HB2 0.06 0.00 0.15 -0.04 3.26 3.44 1su1A1 HIS 65 HB3 0.07 -0.03 0.11 -0.04 3.20 3.31 1su1A1 HIS 65 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.84 1su1A1 HIS 65 HE1 0.03 0.17 0.09 -0.04 7.75 8.00 1su1A1 LYS 66 H -0.18 0.53 -0.51 -0.55 8.42 7.70 1su1A1 LYS 66 HA 0.01 0.23 1.04 -0.75 4.32 4.84 1su1A1 LYS 66 HB2 -0.17 0.04 0.06 -0.04 1.87 1.76 1su1A1 LYS 66 HB3 -0.02 -0.04 0.21 -0.04 1.79 1.90 1su1A1 LYS 66 HG2 -0.41 0.09 0.01 -0.04 1.46 1.10 1su1A1 LYS 66 HG3 -0.71 -0.13 -0.32 -0.04 1.46 0.26 1su1A1 LYS 66 HD2 -0.16 -0.05 -0.03 -0.04 1.69 1.41 1su1A1 LYS 66 HD3 -0.10 0.09 -0.00 -0.04 1.68 1.63 1su1A1 LYS 66 HE2 -0.23 0.04 0.02 -0.04 2.99 2.77 1su1A1 LYS 66 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.76 1su1A1 VAL 67 H -0.02 0.49 0.09 -0.55 8.24 8.24 1su1A1 VAL 67 HA -0.16 0.25 1.05 -0.75 4.13 4.51 1su1A1 VAL 67 HB -0.71 0.04 0.11 -0.04 2.12 1.52 1su1A1 VAL 67 HG13 -0.71 -0.03 -0.20 -0.04 0.97 -0.01 1su1A1 VAL 67 HG23 -0.61 0.03 -0.11 -0.04 0.95 0.22 1su1A1 ILE 68 H -0.12 0.61 0.29 -0.55 8.25 8.48 1su1A1 ILE 68 HA -0.13 0.15 0.79 -0.75 4.18 4.23 1su1A1 ILE 68 HB -0.17 -0.06 0.06 -0.04 1.89 1.68 1su1A1 ILE 68 HG12 -0.29 0.02 -0.34 -0.04 1.49 0.84 1su1A1 ILE 68 HG13 -0.85 -0.03 -0.11 -0.04 1.21 0.18 1su1A1 ILE 68 HG23 -0.20 -0.00 -0.15 -0.04 0.93 0.54 1su1A1 ILE 68 HD13 -0.89 0.05 -0.04 -0.04 0.88 -0.03 1su1A1 ALA 69 H 0.02 0.29 0.13 -0.55 8.40 8.29 1su1A1 ALA 69 HA 0.03 0.32 1.08 -0.75 4.34 5.02 1su1A1 ALA 69 HB3 0.17 -0.00 -0.00 -0.04 1.41 1.53 1su1A1 VAL 70 H 0.07 0.40 0.24 -0.55 8.24 8.40 1su1A1 VAL 70 HA 0.00 0.27 0.67 -0.75 4.13 4.32 1su1A1 VAL 70 HB 0.08 0.05 -0.18 -0.04 2.12 2.04 1su1A1 VAL 70 HG13 0.03 0.04 -0.44 -0.04 0.97 0.55 1su1A1 VAL 70 HG23 0.15 -0.01 -0.30 -0.04 0.95 0.75 1su1A1 ARG 71 H -0.02 0.67 0.03 -0.55 8.46 8.59 1su1A1 ARG 71 HA -0.03 -0.08 0.50 -0.75 4.34 3.97 1su1A1 ARG 71 HB2 -0.06 0.12 -0.04 -0.04 1.90 1.88 1su1A1 ARG 71 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.68 1su1A1 ARG 71 HG2 -0.03 0.06 -0.14 -0.04 1.67 1.52 1su1A1 ARG 71 HG3 -0.05 -0.10 0.03 -0.04 1.67 1.51 1su1A1 ARG 71 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1su1A1 ARG 71 HD3 -0.06 0.12 0.04 -0.04 3.22 3.28 1su1A1 GLY 72 H -0.16 -0.03 0.33 -0.55 8.43 8.02 1su1A1 GLY 72 HA2 -0.78 0.24 0.90 -0.51 4.01 3.86 1su1A1 GLY 72 HA3 -0.84 -0.13 0.40 -0.51 4.01 2.93 1su1A1 ASN 73 H -0.93 0.18 0.16 -0.55 8.53 7.40 1su1A1 ASN 73 HA -0.36 0.16 0.37 -0.75 4.76 4.19 1su1A1 ASN 73 HB2 -0.14 0.08 0.11 -0.04 2.88 2.89 1su1A1 ASN 73 HB3 -0.81 0.00 0.13 -0.04 2.79 2.07 1su1A1 ASN 73 HD21 0.26 0.05 -0.05 -0.04 7.03 7.25 1su1A1 ASN 73 HD22 0.09 0.04 -0.04 -0.04 7.74 7.78 1su1A1 CYS 74 H -0.22 -0.09 -0.40 -0.55 8.50 7.24 1su1A1 CYS 74 HA -0.04 0.28 0.83 -0.75 4.58 4.89 1su1A1 CYS 74 HB2 -0.01 -0.11 -0.01 -0.04 2.97 2.80 1su1A1 CYS 74 HB3 0.03 -0.04 0.04 -0.04 2.97 2.95 1su1A1 ASP 75 H -0.15 0.35 -0.08 -0.55 8.40 7.97 1su1A1 ASP 75 HA -0.06 -0.05 0.72 -0.75 4.63 4.49 1su1A1 ASP 75 HB2 -0.09 0.19 0.21 -0.04 2.71 2.97 1su1A1 ASP 75 HB3 -0.07 0.10 0.10 -0.04 2.70 2.79 1su1A1 SER 76 H -0.04 0.00 0.24 -0.55 8.46 8.11 1su1A1 SER 76 HA -0.04 0.34 0.85 -0.75 4.49 4.89 1su1A1 SER 76 HB2 -0.02 -0.04 0.20 -0.04 3.95 4.04 1su1A1 SER 76 HB3 -0.03 0.18 -0.05 -0.04 3.93 4.00 1su1A1 GLU 77 H -0.03 0.25 0.17 -0.55 8.60 8.45 1su1A1 GLU 77 HA -0.04 0.13 0.57 -0.75 4.29 4.19 1su1A1 GLU 77 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 1su1A1 GLU 77 HB3 -0.03 0.08 0.09 -0.04 1.99 2.09 1su1A1 GLU 77 HG2 -0.02 -0.12 0.16 -0.04 2.34 2.31 1su1A1 GLU 77 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 1su1A1 VAL 78 H -0.02 0.10 -0.09 -0.55 8.24 7.67 1su1A1 VAL 78 HA -0.02 0.17 0.45 -0.75 4.13 3.98 1su1A1 VAL 78 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1su1A1 VAL 78 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 1su1A1 VAL 78 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1su1A1 ASP 79 H -0.04 0.05 -0.38 -0.55 8.40 7.49 1su1A1 ASP 79 HA -0.05 0.09 0.38 -0.75 4.63 4.30 1su1A1 ASP 79 HB2 -0.06 0.24 0.16 -0.04 2.71 3.01 1su1A1 ASP 79 HB3 -0.07 -0.01 0.06 -0.04 2.70 2.64 1su1A1 GLN 80 H -0.06 0.14 -0.21 -0.55 8.47 7.78 1su1A1 GLN 80 HA -0.14 0.08 0.47 -0.75 4.36 4.02 1su1A1 GLN 80 HB2 -0.08 -0.08 0.07 -0.04 2.15 2.02 1su1A1 GLN 80 HB3 -0.06 0.07 0.15 -0.04 2.02 2.14 1su1A1 GLN 80 HG2 -0.06 -0.05 -0.02 -0.04 2.40 2.23 1su1A1 GLN 80 HG3 -0.06 0.11 -0.24 -0.04 2.39 2.16 1su1A1 GLN 80 HE21 -0.16 0.25 -0.01 -0.04 6.97 7.00 1su1A1 GLN 80 HE22 -0.10 0.15 0.21 -0.04 7.69 7.90 1su1A1 MET 81 H -0.04 0.34 -0.23 -0.55 8.47 7.99 1su1A1 MET 81 HA -0.02 0.10 0.45 -0.75 4.52 4.29 1su1A1 MET 81 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.19 1su1A1 MET 81 HB3 -0.02 0.02 0.04 -0.04 2.03 2.03 1su1A1 MET 81 HG2 -0.01 0.06 0.11 -0.04 2.63 2.75 1su1A1 MET 81 HG3 -0.02 -0.04 0.03 -0.04 2.56 2.50 1su1A1 MET 81 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1su1A1 LEU 82 H -0.05 0.12 -0.50 -0.55 8.37 7.39 1su1A1 LEU 82 HA 0.01 0.11 0.65 -0.75 4.35 4.36 1su1A1 LEU 82 HB2 -0.06 -0.00 0.14 -0.04 1.64 1.68 1su1A1 LEU 82 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 1su1A1 LEU 82 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 1su1A1 LEU 82 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 1su1A1 LEU 82 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1su1A1 LEU 83 H -0.13 0.43 0.05 -0.55 8.37 8.18 1su1A1 LEU 83 HA -0.19 0.04 0.58 -0.75 4.35 4.02 1su1A1 LEU 83 HB2 -0.47 0.05 0.13 -0.04 1.64 1.31 1su1A1 LEU 83 HB3 -0.97 -0.04 0.01 -0.04 1.64 0.60 1su1A1 LEU 83 HG -0.15 0.03 0.07 -0.04 1.64 1.55 1su1A1 LEU 83 HD13 -0.18 -0.05 -0.07 -0.04 0.93 0.59 1su1A1 LEU 83 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1su1A1 HIS 84 H -0.03 0.10 0.12 -0.55 8.41 8.05 1su1A1 HIS 84 HA -0.04 0.24 0.66 -0.75 4.63 4.73 1su1A1 HIS 84 HB2 0.12 -0.03 0.16 -0.04 3.26 3.48 1su1A1 HIS 84 HB3 0.07 -0.00 0.22 -0.04 3.20 3.44 1su1A1 HIS 84 HD2 -0.03 0.09 -0.59 -0.04 6.97 6.39 1su1A1 HIS 84 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 1su1A1 PHE 85 H -0.46 0.20 -0.42 -0.55 8.34 7.11 1su1A1 PHE 85 HA 0.05 0.21 0.69 -0.75 4.62 4.82 1su1A1 PHE 85 HB2 0.03 0.14 0.05 -0.04 3.15 3.32 1su1A1 PHE 85 HB3 0.06 0.12 -0.00 -0.04 3.06 3.20 1su1A1 PHE 85 HD2 0.01 0.06 -0.30 -0.04 7.28 7.01 1su1A1 PHE 85 HE2 -0.03 -0.05 -0.18 -0.04 7.38 7.08 1su1A1 PHE 85 HZ -0.03 -0.08 -0.12 -0.04 7.32 7.05 1su1A1 PRO 86 HA -0.03 -0.02 0.50 -0.51 4.44 4.38 1su1A1 PRO 86 HB2 0.02 0.04 0.14 -0.04 2.28 2.44 1su1A1 PRO 86 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 1su1A1 PRO 86 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 1su1A1 PRO 86 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1su1A1 PRO 86 HD2 0.16 0.19 0.22 -0.04 3.68 4.20 1su1A1 PRO 86 HD3 0.14 0.20 0.22 -0.04 3.65 4.17 1su1A1 ILE 87 H -0.08 0.10 0.20 -0.55 8.25 7.93 1su1A1 ILE 87 HA 0.03 0.31 0.81 -0.75 4.18 4.57 1su1A1 ILE 87 HB -0.03 -0.12 0.01 -0.04 1.89 1.71 1su1A1 ILE 87 HG12 -0.17 0.17 0.02 -0.04 1.49 1.47 1su1A1 ILE 87 HG13 -0.09 0.01 -0.23 -0.04 1.21 0.86 1su1A1 ILE 87 HG23 -0.15 0.07 -0.25 -0.04 0.93 0.56 1su1A1 ILE 87 HD13 -0.11 -0.05 -0.14 -0.04 0.88 0.54 1su1A1 THR 88 H -0.06 0.06 0.04 -0.55 8.28 7.78 1su1A1 THR 88 HA -0.07 0.14 0.62 -0.75 4.39 4.33 1su1A1 THR 88 HB -0.08 0.04 0.04 -0.04 4.32 4.28 1su1A1 THR 88 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 1su1A1 ALA 89 H -0.08 0.06 -0.16 -0.55 8.40 7.67 1su1A1 ALA 89 HA -0.23 0.09 0.45 -0.75 4.34 3.90 1su1A1 ALA 89 HB3 -0.13 0.07 0.09 -0.04 1.41 1.40 1su1A1 PRO 90 HA -0.19 0.05 0.64 -0.51 4.44 4.43 1su1A1 PRO 90 HB2 -1.02 -0.02 0.08 -0.04 2.28 1.29 1su1A1 PRO 90 HB3 -0.51 0.03 0.15 -0.04 2.02 1.64 1su1A1 PRO 90 HG2 -2.70 0.06 0.08 -0.04 2.03 -0.57 1su1A1 PRO 90 HG3 -1.19 0.03 0.10 -0.04 2.03 0.92 1su1A1 PRO 90 HD2 -0.59 0.10 0.29 -0.04 3.68 3.43 1su1A1 PRO 90 HD3 -0.43 0.18 0.27 -0.04 3.65 3.62 1su1A1 TRP 91 H -0.57 0.25 -0.02 -0.55 7.97 7.08 1su1A1 TRP 91 HA -0.11 0.34 0.58 -0.75 4.62 4.67 1su1A1 TRP 91 HB2 -0.71 0.04 0.07 -0.04 3.23 2.59 1su1A1 TRP 91 HB3 -0.08 0.04 0.10 -0.04 3.23 3.25 1su1A1 TRP 91 HD1 -0.07 0.02 -0.22 -0.04 7.22 6.91 1su1A1 TRP 91 HE1 0.08 -0.00 -0.04 -0.04 10.20 10.20 1su1A1 TRP 91 HE3 0.33 0.09 -0.15 -0.04 7.59 7.82 1su1A1 TRP 91 HZ2 0.13 0.00 -0.02 -0.04 7.44 7.51 1su1A1 TRP 91 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.95 1su1A1 TRP 91 HH2 0.05 0.01 -0.03 -0.04 7.19 7.19 1su1A1 GLN 92 H -0.09 0.53 0.34 -0.55 8.47 8.71 1su1A1 GLN 92 HA 0.02 0.08 0.54 -0.75 4.36 4.24 1su1A1 GLN 92 HB2 -0.05 0.00 -0.10 -0.04 2.15 1.96 1su1A1 GLN 92 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.03 1su1A1 GLN 92 HG2 -0.06 0.15 0.14 -0.04 2.40 2.59 1su1A1 GLN 92 HG3 -0.05 -0.05 -0.52 -0.04 2.39 1.73 1su1A1 GLN 92 HE21 -0.06 -0.08 0.06 -0.04 6.97 6.85 1su1A1 GLN 92 HE22 -0.04 0.32 0.00 -0.04 7.69 7.93 1su1A1 GLN 93 H -0.04 0.20 0.19 -0.55 8.47 8.27 1su1A1 GLN 93 HA -0.03 0.34 1.25 -0.75 4.36 5.16 1su1A1 GLN 93 HB2 0.01 -0.02 -0.08 -0.04 2.15 2.01 1su1A1 GLN 93 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1su1A1 GLN 93 HG2 0.01 -0.15 -0.31 -0.04 2.40 1.91 1su1A1 GLN 93 HG3 0.04 0.01 -0.11 -0.04 2.39 2.29 1su1A1 GLN 93 HE21 -0.46 -0.01 -0.11 -0.04 6.97 6.35 1su1A1 GLN 93 HE22 -0.13 -0.08 -0.30 -0.04 7.69 7.14 1su1A1 VAL 94 H 0.04 0.48 0.33 -0.55 8.24 8.53 1su1A1 VAL 94 HA 0.00 0.19 0.89 -0.75 4.13 4.45 1su1A1 VAL 94 HB 0.08 -0.08 0.10 -0.04 2.12 2.17 1su1A1 VAL 94 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 1su1A1 VAL 94 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 1su1A1 LEU 95 H 0.03 0.22 0.13 -0.55 8.37 8.20 1su1A1 LEU 95 HA 0.04 0.18 1.14 -0.75 4.35 4.95 1su1A1 LEU 95 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 1su1A1 LEU 95 HB3 0.03 0.14 0.01 -0.04 1.64 1.78 1su1A1 LEU 95 HG 0.02 -0.06 -0.15 -0.04 1.64 1.41 1su1A1 LEU 95 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 1su1A1 LEU 95 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 1su1A1 LEU 96 H 0.04 0.61 0.21 -0.55 8.37 8.68 1su1A1 LEU 96 HA 0.03 0.20 0.70 -0.75 4.35 4.52 1su1A1 LEU 96 HB2 0.03 -0.10 0.13 -0.04 1.64 1.66 1su1A1 LEU 96 HB3 0.02 -0.10 0.19 -0.04 1.64 1.72 1su1A1 LEU 96 HG 0.04 0.01 -0.19 -0.04 1.64 1.45 1su1A1 LEU 96 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1su1A1 LEU 96 HD23 0.04 0.03 -0.25 -0.04 0.89 0.67 1su1A1 GLU 97 H 0.02 0.10 0.14 -0.55 8.60 8.32 1su1A1 GLU 97 HA 0.02 0.16 0.49 -0.75 4.29 4.20 1su1A1 GLU 97 HB2 0.02 -0.08 0.18 -0.04 2.09 2.16 1su1A1 GLU 97 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1su1A1 GLU 97 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 1su1A1 GLU 97 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1su1A1 LYS 98 H 0.03 0.01 0.06 -0.55 8.42 7.96 1su1A1 LYS 98 HA 0.02 0.25 0.77 -0.75 4.32 4.61 1su1A1 LYS 98 HB2 0.03 -0.03 0.03 -0.04 1.87 1.85 1su1A1 LYS 98 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 1su1A1 LYS 98 HG2 0.02 0.10 -0.04 -0.04 1.46 1.50 1su1A1 LYS 98 HG3 0.02 -0.08 -0.31 -0.04 1.46 1.05 1su1A1 LYS 98 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1su1A1 LYS 98 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1su1A1 LYS 98 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1su1A1 LYS 98 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1su1A1 GLN 99 H 0.03 -0.01 -0.08 -0.55 8.47 7.86 1su1A1 GLN 99 HA 0.05 0.29 0.94 -0.75 4.36 4.89 1su1A1 GLN 99 HB2 0.04 -0.15 -0.01 -0.04 2.15 2.00 1su1A1 GLN 99 HB3 0.07 0.06 0.01 -0.04 2.02 2.13 1su1A1 GLN 99 HG2 0.10 0.31 0.02 -0.04 2.40 2.79 1su1A1 GLN 99 HG3 0.06 -0.19 -0.36 -0.04 2.39 1.85 1su1A1 GLN 99 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 1su1A1 GLN 99 HE22 0.02 -0.25 -0.03 -0.04 7.69 7.40 1su1A1 ARG 100 H 0.07 0.24 0.18 -0.55 8.46 8.39 1su1A1 ARG 100 HA 0.06 0.27 1.05 -0.75 4.34 4.96 1su1A1 ARG 100 HB2 0.04 0.04 -0.14 -0.04 1.90 1.80 1su1A1 ARG 100 HB3 0.05 -0.06 0.09 -0.04 1.80 1.85 1su1A1 ARG 100 HG2 0.10 -0.04 -0.31 -0.04 1.67 1.38 1su1A1 ARG 100 HG3 0.07 0.06 -0.07 -0.04 1.67 1.69 1su1A1 ARG 100 HD2 0.04 0.02 -0.09 -0.04 3.22 3.15 1su1A1 ARG 100 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.10 1su1A1 LEU 101 H 0.08 0.68 0.35 -0.55 8.37 8.94 1su1A1 LEU 101 HA 0.13 0.18 1.02 -0.75 4.35 4.93 1su1A1 LEU 101 HB2 0.10 -0.08 0.18 -0.04 1.64 1.80 1su1A1 LEU 101 HB3 0.13 0.03 -0.07 -0.04 1.64 1.70 1su1A1 LEU 101 HG 0.07 0.01 -0.14 -0.04 1.64 1.53 1su1A1 LEU 101 HD13 0.14 0.00 -0.15 -0.04 0.93 0.88 1su1A1 LEU 101 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 1su1A1 PHE 102 H 0.23 0.78 0.33 -0.55 8.34 9.13 1su1A1 PHE 102 HA 0.05 0.17 0.90 -0.75 4.62 4.98 1su1A1 PHE 102 HB2 -0.05 -0.02 -0.01 -0.04 3.15 3.03 1su1A1 PHE 102 HB3 -0.02 -0.04 0.23 -0.04 3.06 3.19 1su1A1 PHE 102 HD2 -0.07 -0.02 -0.16 -0.04 7.28 6.99 1su1A1 PHE 102 HE2 -0.21 -0.03 -0.10 -0.04 7.38 6.99 1su1A1 PHE 102 HZ -0.95 -0.03 -0.08 -0.04 7.32 6.22 1su1A1 LEU 103 H -0.14 0.51 0.28 -0.55 8.37 8.48 1su1A1 LEU 103 HA 0.16 0.27 0.79 -0.75 4.35 4.80 1su1A1 LEU 103 HB2 0.02 -0.10 0.01 -0.04 1.64 1.53 1su1A1 LEU 103 HB3 0.14 0.02 -0.13 -0.04 1.64 1.62 1su1A1 LEU 103 HG 0.05 0.08 -0.15 -0.04 1.64 1.57 1su1A1 LEU 103 HD13 0.04 -0.01 -0.25 -0.04 0.93 0.67 1su1A1 LEU 103 HD23 0.28 -0.01 -0.26 -0.04 0.89 0.85 1su1A1 THR 104 H 0.23 0.79 0.44 -0.55 8.28 9.20 1su1A1 THR 104 HA 0.24 0.18 0.75 -0.75 4.39 4.80 1su1A1 THR 104 HB 0.48 0.03 -0.22 -0.04 4.32 4.56 1su1A1 THR 104 HG23 0.38 -0.00 -0.19 -0.04 1.22 1.36 1su1A1 HIS 105 H 0.35 0.23 0.21 -0.55 8.41 8.66 1su1A1 HIS 105 HA 0.19 0.25 0.62 -0.75 4.63 4.94 1su1A1 HIS 105 HB2 0.17 0.22 -0.02 -0.04 3.26 3.60 1su1A1 HIS 105 HB3 0.36 -0.14 0.28 -0.04 3.20 3.67 1su1A1 HIS 105 HD2 -0.20 -0.03 -0.00 -0.04 6.97 6.69 1su1A1 HIS 105 HE1 0.10 0.08 -0.04 -0.04 7.75 7.85 1su1A1 GLY 106 H 0.30 -0.02 0.12 -0.55 8.43 8.28 1su1A1 GLY 106 HA2 0.14 0.29 0.33 -0.51 4.01 4.26 1su1A1 GLY 106 HA3 0.17 0.22 0.88 -0.51 4.01 4.77 1su1A1 HIS 107 H 0.52 -0.03 0.09 -0.55 8.41 8.45 1su1A1 HIS 107 HA -0.17 0.27 0.73 -0.75 4.63 4.70 1su1A1 HIS 107 HB2 -0.13 0.08 0.08 -0.04 3.26 3.25 1su1A1 HIS 107 HB3 -0.56 -0.03 0.03 -0.04 3.20 2.60 1su1A1 HIS 107 HD2 -0.03 0.07 -0.04 -0.04 6.97 6.91 1su1A1 HIS 107 HE1 0.02 0.42 0.07 -0.04 7.75 8.22 1su1A1 LEU 108 H -0.19 -0.14 0.01 -0.55 8.37 7.51 1su1A1 LEU 108 HA -0.25 0.18 0.71 -0.75 4.35 4.24 1su1A1 LEU 108 HB2 0.03 -0.06 0.16 -0.04 1.64 1.73 1su1A1 LEU 108 HB3 -0.15 0.05 0.03 -0.04 1.64 1.53 1su1A1 LEU 108 HG -0.96 -0.16 0.05 -0.04 1.64 0.53 1su1A1 LEU 108 HD13 -0.07 0.04 0.07 -0.04 0.93 0.93 1su1A1 LEU 108 HD23 -0.31 0.03 -0.09 -0.04 0.89 0.48 1su1A1 PHE 109 H 0.15 -0.03 0.09 -0.55 8.34 7.99 1su1A1 PHE 109 HA -0.06 0.38 0.82 -0.75 4.62 5.00 1su1A1 PHE 109 HB2 0.16 -0.11 0.03 -0.04 3.15 3.19 1su1A1 PHE 109 HB3 -0.11 0.06 -0.02 -0.04 3.06 2.94 1su1A1 PHE 109 HD2 -0.07 0.18 -0.08 -0.04 7.28 7.27 1su1A1 PHE 109 HE2 -0.77 0.01 -0.10 -0.04 7.38 6.47 1su1A1 PHE 109 HZ -0.30 -0.03 -0.05 -0.04 7.32 6.90 1su1A1 GLY 110 H 0.04 0.62 0.01 -0.55 8.43 8.54 1su1A1 GLY 110 HA2 -0.30 0.09 0.26 -0.51 4.01 3.54 1su1A1 GLY 110 HA3 -0.15 0.15 0.28 -0.51 4.01 3.78 1su1A1 PRO 111 HA -0.18 0.08 0.34 -0.51 4.44 4.17 1su1A1 PRO 111 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.22 1su1A1 PRO 111 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1su1A1 PRO 111 HG2 -0.05 0.07 0.03 -0.04 2.03 2.04 1su1A1 PRO 111 HG3 -0.60 0.05 0.02 -0.04 2.03 1.46 1su1A1 PRO 111 HD2 -0.22 0.15 0.12 -0.04 3.68 3.68 1su1A1 PRO 111 HD3 -1.09 0.15 0.15 -0.04 3.65 2.83 1su1A1 GLU 112 H -0.06 0.10 -0.42 -0.55 8.60 7.68 1su1A1 GLU 112 HA -0.01 0.22 0.84 -0.75 4.29 4.59 1su1A1 GLU 112 HB2 0.00 0.02 -0.05 -0.04 2.09 2.02 1su1A1 GLU 112 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 1su1A1 GLU 112 HG2 0.01 0.05 -0.12 -0.04 2.34 2.24 1su1A1 GLU 112 HG3 0.01 -0.08 -0.19 -0.04 2.34 2.04 1su1A1 ASN 113 H -0.04 0.43 -0.51 -0.55 8.53 7.87 1su1A1 ASN 113 HA 0.01 0.10 0.46 -0.75 4.76 4.57 1su1A1 ASN 113 HB2 -0.01 0.07 -0.19 -0.04 2.88 2.71 1su1A1 ASN 113 HB3 0.02 -0.09 0.03 -0.04 2.79 2.71 1su1A1 ASN 113 HD21 -0.12 -0.08 0.00 -0.04 7.03 6.79 1su1A1 ASN 113 HD22 -0.14 0.32 0.11 -0.04 7.74 7.99 1su1A1 LEU 114 H -0.04 0.10 -0.02 -0.55 8.37 7.87 1su1A1 LEU 114 HA -0.16 0.10 0.48 -0.75 4.35 4.01 1su1A1 LEU 114 HB2 -0.09 -0.06 0.05 -0.04 1.64 1.50 1su1A1 LEU 114 HB3 -0.16 0.13 0.01 -0.04 1.64 1.57 1su1A1 LEU 114 HG -0.05 -0.02 -0.02 -0.04 1.64 1.52 1su1A1 LEU 114 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1su1A1 LEU 114 HD23 -0.15 0.04 -0.10 -0.04 0.89 0.65 1su1A1 PRO 115 HA -1.00 0.07 0.46 -0.51 4.44 3.46 1su1A1 PRO 115 HB2 -1.25 0.05 -0.15 -0.04 2.28 0.88 1su1A1 PRO 115 HB3 -1.87 0.01 0.04 -0.04 2.02 0.15 1su1A1 PRO 115 HG2 -1.38 0.03 -0.04 -0.04 2.03 0.60 1su1A1 PRO 115 HG3 -1.61 0.03 0.00 -0.04 2.03 0.41 1su1A1 PRO 115 HD2 -0.49 0.07 0.09 -0.04 3.68 3.31 1su1A1 PRO 115 HD3 -0.31 0.14 0.18 -0.04 3.65 3.62 1su1A1 ALA 116 H -0.46 0.09 0.09 -0.55 8.40 7.58 1su1A1 ALA 116 HA -0.20 0.09 0.51 -0.75 4.34 4.00 1su1A1 ALA 116 HB3 -0.16 -0.00 0.06 -0.04 1.41 1.27 1su1A1 LEU 117 H -0.15 0.25 0.17 -0.55 8.37 8.09 1su1A1 LEU 117 HA -0.12 0.13 0.77 -0.75 4.35 4.37 1su1A1 LEU 117 HB2 -0.12 0.01 -0.10 -0.04 1.64 1.38 1su1A1 LEU 117 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1su1A1 LEU 117 HG -0.37 0.01 -0.82 -0.04 1.64 0.42 1su1A1 LEU 117 HD13 -0.17 -0.01 -0.22 -0.04 0.93 0.48 1su1A1 LEU 117 HD23 -0.18 0.03 -0.10 -0.04 0.89 0.60 1su1A1 ASN 118 H -0.04 0.10 0.09 -0.55 8.53 8.13 1su1A1 ASN 118 HA -0.04 0.11 0.60 -0.75 4.76 4.68 1su1A1 ASN 118 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 1su1A1 ASN 118 HB3 -0.01 0.08 -0.02 -0.04 2.79 2.80 1su1A1 ASN 118 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.01 1su1A1 ASN 118 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1su1A1 GLN 119 H -0.03 0.08 0.16 -0.55 8.47 8.14 1su1A1 GLN 119 HA -0.06 0.13 0.48 -0.75 4.36 4.15 1su1A1 GLN 119 HB2 -0.04 -0.05 0.18 -0.04 2.15 2.20 1su1A1 GLN 119 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.08 1su1A1 GLN 119 HG2 -0.06 0.09 0.06 -0.04 2.40 2.44 1su1A1 GLN 119 HG3 -0.07 -0.03 0.16 -0.04 2.39 2.41 1su1A1 GLN 119 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1su1A1 GLN 119 HE22 -0.05 -0.02 0.04 -0.04 7.69 7.62 1su1A1 ASN 120 H -0.12 0.73 0.45 -0.55 8.53 9.04 1su1A1 ASN 120 HA -0.08 0.03 0.36 -0.75 4.76 4.32 1su1A1 ASN 120 HB2 0.05 0.31 0.15 -0.04 2.88 3.35 1su1A1 ASN 120 HB3 0.16 -0.03 0.20 -0.04 2.79 3.09 1su1A1 ASN 120 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1su1A1 ASN 120 HD22 -0.12 0.07 0.06 -0.04 7.74 7.71 1su1A1 ASP 121 H 0.02 0.26 -0.07 -0.55 8.40 8.07 1su1A1 ASP 121 HA 0.11 0.02 0.80 -0.75 4.63 4.81 1su1A1 ASP 121 HB2 0.01 0.13 0.06 -0.04 2.71 2.87 1su1A1 ASP 121 HB3 0.05 0.04 0.10 -0.04 2.70 2.86 1su1A1 VAL 122 H 0.13 0.66 0.38 -0.55 8.24 8.86 1su1A1 VAL 122 HA 0.24 0.28 1.23 -0.75 4.13 5.12 1su1A1 VAL 122 HB 0.12 -0.10 0.04 -0.04 2.12 2.14 1su1A1 VAL 122 HG13 0.16 -0.01 -0.43 -0.04 0.97 0.65 1su1A1 VAL 122 HG23 0.14 0.00 -0.27 -0.04 0.95 0.78 1su1A1 LEU 123 H 0.17 0.75 0.32 -0.55 8.37 9.07 1su1A1 LEU 123 HA 0.15 0.12 0.82 -0.75 4.35 4.68 1su1A1 LEU 123 HB2 -0.12 -0.00 0.02 -0.04 1.64 1.49 1su1A1 LEU 123 HB3 -0.15 -0.00 0.19 -0.04 1.64 1.63 1su1A1 LEU 123 HG 0.04 -0.01 -0.38 -0.04 1.64 1.25 1su1A1 LEU 123 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 1su1A1 LEU 123 HD23 -0.54 -0.04 -0.24 -0.04 0.89 0.03 1su1A1 VAL 124 H 0.25 0.69 0.26 -0.55 8.24 8.89 1su1A1 VAL 124 HA 0.21 0.30 1.00 -0.75 4.13 4.88 1su1A1 VAL 124 HB 0.19 -0.03 -0.04 -0.04 2.12 2.19 1su1A1 VAL 124 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.79 1su1A1 VAL 124 HG23 0.14 -0.01 -0.25 -0.04 0.95 0.79 1su1A1 TYR 125 H -0.03 0.58 0.36 -0.55 8.29 8.65 1su1A1 TYR 125 HA 0.07 0.39 0.93 -0.75 4.56 5.20 1su1A1 TYR 125 HB2 0.05 -0.01 -0.14 -0.04 3.06 2.91 1su1A1 TYR 125 HB3 0.08 -0.02 -0.33 -0.04 2.98 2.67 1su1A1 TYR 125 HD2 0.01 0.09 -0.12 -0.04 7.15 7.09 1su1A1 TYR 125 HE2 0.00 -0.05 -0.06 -0.04 6.85 6.70 1su1A1 GLY 126 H 0.06 0.53 0.24 -0.55 8.43 8.72 1su1A1 GLY 126 HA2 -0.18 0.09 0.86 -0.51 4.01 4.27 1su1A1 GLY 126 HA3 -0.06 -0.07 0.43 -0.51 4.01 3.80 1su1A1 HIS 127 H -0.09 0.10 0.13 -0.55 8.41 8.00 1su1A1 HIS 127 HA 0.05 -0.04 0.40 -0.75 4.63 4.29 1su1A1 HIS 127 HB2 -0.55 0.00 -0.26 -0.04 3.26 2.42 1su1A1 HIS 127 HB3 0.01 0.22 -0.03 -0.04 3.20 3.35 1su1A1 HIS 127 HD2 0.08 0.11 -0.22 -0.04 6.97 6.90 1su1A1 HIS 127 HE1 0.09 -0.03 -0.02 -0.04 7.75 7.74 1su1A1 THR 128 H 0.11 0.67 0.03 -0.55 8.28 8.54 1su1A1 THR 128 HA -0.17 0.15 0.59 -0.75 4.39 4.21 1su1A1 THR 128 HB 0.03 0.01 0.04 -0.04 4.32 4.37 1su1A1 THR 128 HG23 0.18 0.03 0.04 -0.04 1.22 1.43 1su1A1 HIS 129 H 0.17 0.01 -0.39 -0.55 8.41 7.66 1su1A1 HIS 129 HA -0.02 -0.09 0.09 -0.75 4.63 3.86 1su1A1 HIS 129 HB2 -0.02 0.30 0.17 -0.04 3.26 3.67 1su1A1 HIS 129 HB3 0.00 0.00 0.20 -0.04 3.20 3.36 1su1A1 HIS 129 HD2 0.02 -0.22 -0.47 -0.04 6.97 6.25 1su1A1 HIS 129 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66 1su1A1 LEU 130 H 0.02 0.06 -0.37 -0.55 8.37 7.53 1su1A1 LEU 130 HA 0.01 0.26 0.81 -0.75 4.35 4.68 1su1A1 LEU 130 HB2 0.03 -0.09 -0.04 -0.04 1.64 1.49 1su1A1 LEU 130 HB3 0.02 0.10 -0.09 -0.04 1.64 1.63 1su1A1 LEU 130 HG 0.02 0.12 -0.35 -0.04 1.64 1.39 1su1A1 LEU 130 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1su1A1 LEU 130 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 1su1A1 PRO 131 HA -0.17 0.24 0.40 -0.51 4.44 4.39 1su1A1 PRO 131 HB2 -0.07 0.01 -0.13 -0.04 2.28 2.06 1su1A1 PRO 131 HB3 -0.08 0.05 -0.12 -0.04 2.02 1.83 1su1A1 PRO 131 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1su1A1 PRO 131 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 1su1A1 PRO 131 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1su1A1 PRO 131 HD3 -0.02 0.13 0.09 -0.04 3.65 3.82 1su1A1 VAL 132 H -0.23 0.52 0.34 -0.55 8.24 8.33 1su1A1 VAL 132 HA 0.01 0.16 0.67 -0.75 4.13 4.21 1su1A1 VAL 132 HB -0.03 -0.09 -0.09 -0.04 2.12 1.87 1su1A1 VAL 132 HG13 0.15 0.01 -0.17 -0.04 0.97 0.92 1su1A1 VAL 132 HG23 0.05 0.05 -0.33 -0.04 0.95 0.68 1su1A1 ALA 133 H 0.07 0.21 -0.11 -0.55 8.40 8.03 1su1A1 ALA 133 HA 0.26 0.20 0.58 -0.75 4.34 4.62 1su1A1 ALA 133 HB3 0.15 -0.00 -0.18 -0.04 1.41 1.34 1su1A1 GLU 134 H 0.19 0.59 0.24 -0.55 8.60 9.08 1su1A1 GLU 134 HA 0.13 0.09 0.50 -0.75 4.29 4.25 1su1A1 GLU 134 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 1su1A1 GLU 134 HB3 0.06 0.15 -0.15 -0.04 1.99 2.01 1su1A1 GLU 134 HG2 0.08 -0.11 -0.17 -0.04 2.34 2.09 1su1A1 GLU 134 HG3 0.00 0.00 -0.42 -0.04 2.34 1.88 1su1A1 GLN 135 H 0.12 0.18 0.18 -0.55 8.47 8.40 1su1A1 GLN 135 HA 0.02 0.14 0.77 -0.75 4.36 4.54 1su1A1 GLN 135 HB2 0.21 0.00 0.05 -0.04 2.15 2.37 1su1A1 GLN 135 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 1su1A1 GLN 135 HG2 -0.26 0.05 -0.35 -0.04 2.40 1.80 1su1A1 GLN 135 HG3 -0.82 -0.01 -0.24 -0.04 2.39 1.28 1su1A1 GLN 135 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.82 1su1A1 GLN 135 HE22 -0.33 0.02 -0.09 -0.04 7.69 7.25 1su1A1 ARG 136 H -0.18 0.66 0.21 -0.55 8.46 8.60 1su1A1 ARG 136 HA -0.15 0.13 0.89 -0.75 4.34 4.45 1su1A1 ARG 136 HB2 -0.84 -0.00 0.07 -0.04 1.90 1.09 1su1A1 ARG 136 HB3 -0.37 -0.01 0.04 -0.04 1.80 1.41 1su1A1 ARG 136 HG2 -0.17 0.09 -0.13 -0.04 1.67 1.42 1su1A1 ARG 136 HG3 -0.41 -0.02 -0.14 -0.04 1.67 1.05 1su1A1 ARG 136 HD2 -0.22 -0.00 -0.03 -0.04 3.22 2.93 1su1A1 ARG 136 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1su1A1 GLY 137 H -0.10 0.20 0.03 -0.55 8.43 8.00 1su1A1 GLY 137 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 1su1A1 GLY 137 HA3 -0.08 0.05 0.63 -0.51 4.01 4.10 1su1A1 GLU 138 H -0.09 0.15 0.23 -0.55 8.60 8.35 1su1A1 GLU 138 HA -0.15 0.23 0.88 -0.75 4.29 4.50 1su1A1 GLU 138 HB2 -0.09 -0.07 0.17 -0.04 2.09 2.06 1su1A1 GLU 138 HB3 -0.07 0.01 0.04 -0.04 1.99 1.92 1su1A1 GLU 138 HG2 -0.07 0.07 -0.11 -0.04 2.34 2.19 1su1A1 GLU 138 HG3 -0.06 0.00 -0.01 -0.04 2.34 2.23 1su1A1 ILE 139 H -0.14 0.29 -0.01 -0.55 8.25 7.85 1su1A1 ILE 139 HA -0.22 0.14 1.06 -0.75 4.18 4.40 1su1A1 ILE 139 HB 0.04 0.12 0.07 -0.04 1.89 2.08 1su1A1 ILE 139 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 1su1A1 ILE 139 HG13 0.12 0.01 -0.22 -0.04 1.21 1.08 1su1A1 ILE 139 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.64 1su1A1 ILE 139 HD13 0.07 0.00 -0.10 -0.04 0.88 0.81 1su1A1 PHE 140 H 0.14 0.77 0.35 -0.55 8.34 9.04 1su1A1 PHE 140 HA 0.07 0.13 0.99 -0.75 4.62 5.06 1su1A1 PHE 140 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.14 1su1A1 PHE 140 HB3 0.07 0.02 -0.15 -0.04 3.06 2.96 1su1A1 PHE 140 HD2 0.02 0.03 -0.33 -0.04 7.28 6.97 1su1A1 PHE 140 HE2 0.00 0.05 -0.07 -0.04 7.38 7.32 1su1A1 PHE 140 HZ 0.00 0.08 -0.07 -0.04 7.32 7.29 1su1A1 HIS 141 H 0.32 0.68 0.35 -0.55 8.41 9.22 1su1A1 HIS 141 HA 0.23 0.23 0.98 -0.75 4.63 5.31 1su1A1 HIS 141 HB2 0.16 -0.02 0.07 -0.04 3.26 3.43 1su1A1 HIS 141 HB3 0.30 0.01 -0.06 -0.04 3.20 3.40 1su1A1 HIS 141 HD2 0.06 -0.05 -0.64 -0.04 6.97 6.29 1su1A1 HIS 141 HE1 -0.03 0.04 -0.00 -0.04 7.75 7.72 1su1A1 PHE 142 H 0.31 0.66 0.25 -0.55 8.34 9.00 1su1A1 PHE 142 HA -0.01 0.27 0.71 -0.75 4.62 4.84 1su1A1 PHE 142 HB2 -0.03 -0.01 -0.27 -0.04 3.15 2.80 1su1A1 PHE 142 HB3 -0.08 -0.03 -0.06 -0.04 3.06 2.85 1su1A1 PHE 142 HD2 -0.28 0.01 -0.08 -0.04 7.28 6.89 1su1A1 PHE 142 HE2 -0.54 -0.04 -0.35 -0.04 7.38 6.41 1su1A1 PHE 142 HZ -0.17 0.03 -0.12 -0.04 7.32 7.02 1su1A1 ASN 143 H -0.57 0.62 0.23 -0.55 8.53 8.27 1su1A1 ASN 143 HA -0.69 0.43 0.95 -0.75 4.76 4.70 1su1A1 ASN 143 HB2 -1.11 -0.02 -0.07 -0.04 2.88 1.64 1su1A1 ASN 143 HB3 -0.41 -0.06 0.21 -0.04 2.79 2.49 1su1A1 ASN 143 HD21 -0.18 -0.31 -0.03 -0.04 7.03 6.47 1su1A1 ASN 143 HD22 -0.52 0.01 -0.01 -0.04 7.74 7.17 1su1A1 PRO 144 HA -0.37 0.08 0.21 -0.51 4.44 3.85 1su1A1 PRO 144 HB2 -0.07 0.11 -0.22 -0.04 2.28 2.06 1su1A1 PRO 144 HB3 -0.01 -0.03 -0.27 -0.04 2.02 1.67 1su1A1 PRO 144 HG2 -0.03 -0.02 -0.19 -0.04 2.03 1.76 1su1A1 PRO 144 HG3 -0.30 0.00 -0.14 -0.04 2.03 1.55 1su1A1 PRO 144 HD2 -0.33 0.18 0.10 -0.04 3.68 3.59 1su1A1 PRO 144 HD3 -0.78 0.17 -0.06 -0.04 3.65 2.94 1su1A1 GLY 145 H -0.24 -0.01 -0.61 -0.55 8.43 7.03 1su1A1 GLY 145 HA2 -0.08 -0.12 -0.16 -0.51 4.01 3.15 1su1A1 GLY 145 HA3 -0.07 0.21 0.29 -0.51 4.01 3.92 1su1A1 SER 146 H -0.04 0.18 0.03 -0.55 8.46 8.08 1su1A1 SER 146 HA -0.09 0.30 0.73 -0.75 4.49 4.68 1su1A1 SER 146 HB2 -0.55 -0.01 -0.04 -0.04 3.95 3.32 1su1A1 SER 146 HB3 -0.16 0.04 -0.17 -0.04 3.93 3.60 1su1A1 VAL 147 H -0.01 0.44 0.22 -0.55 8.24 8.33 1su1A1 VAL 147 HA 0.04 0.13 0.65 -0.75 4.13 4.19 1su1A1 VAL 147 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 1su1A1 VAL 147 HG13 0.06 0.02 0.08 -0.04 0.97 1.09 1su1A1 VAL 147 HG23 0.01 0.03 -0.15 -0.04 0.95 0.81 1su1A1 SER 148 H -0.02 -0.03 -0.19 -0.55 8.46 7.68 1su1A1 SER 148 HA 0.03 0.18 1.02 -0.75 4.49 4.97 1su1A1 SER 148 HB2 0.06 -0.07 0.13 -0.04 3.95 4.03 1su1A1 SER 148 HB3 0.05 -0.07 -0.08 -0.04 3.93 3.79 1su1A1 ILE 149 H -0.06 -0.03 -0.02 -0.55 8.25 7.59 1su1A1 ILE 149 HA 0.02 0.24 0.94 -0.75 4.18 4.63 1su1A1 ILE 149 HB 0.07 -0.05 0.18 -0.04 1.89 2.05 1su1A1 ILE 149 HG12 0.03 0.08 -0.25 -0.04 1.49 1.30 1su1A1 ILE 149 HG13 0.04 -0.13 -0.30 -0.04 1.21 0.79 1su1A1 ILE 149 HG23 0.05 0.02 0.04 -0.04 0.93 0.99 1su1A1 ILE 149 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 1su1A1 PRO 150 HA 0.04 0.02 0.53 -0.51 4.44 4.52 1su1A1 PRO 150 HB2 0.02 0.13 -0.18 -0.04 2.28 2.22 1su1A1 PRO 150 HB3 0.01 0.05 -0.10 -0.04 2.02 1.94 1su1A1 PRO 150 HG2 0.02 0.02 -0.05 -0.04 2.03 1.99 1su1A1 PRO 150 HG3 0.02 -0.10 -0.26 -0.04 2.03 1.65 1su1A1 PRO 150 HD2 0.02 0.16 -0.14 -0.04 3.68 3.68 1su1A1 PRO 150 HD3 0.01 0.05 -0.21 -0.04 3.65 3.46 1su1A1 LYS 151 H 0.06 0.48 0.36 -0.55 8.42 8.77 1su1A1 LYS 151 HA 0.03 0.14 0.91 -0.75 4.32 4.65 1su1A1 LYS 151 HB2 0.05 0.17 0.07 -0.04 1.87 2.12 1su1A1 LYS 151 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 1su1A1 LYS 151 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.42 1su1A1 LYS 151 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1su1A1 LYS 151 HD2 0.14 0.19 -0.27 -0.04 1.69 1.71 1su1A1 LYS 151 HD3 0.13 0.03 0.01 -0.04 1.68 1.80 1su1A1 LYS 151 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.88 1su1A1 LYS 151 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1su1A1 GLY 152 H 0.01 0.14 0.16 -0.55 8.43 8.21 1su1A1 GLY 152 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1su1A1 GLY 152 HA3 0.01 0.12 0.45 -0.51 4.01 4.08 1su1A1 GLY 153 H 0.01 0.07 -0.28 -0.55 8.43 7.69 1su1A1 GLY 153 HA2 0.01 -0.00 0.23 -0.51 4.01 3.73 1su1A1 GLY 153 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 1su1A1 ASN 154 H 0.01 0.22 -0.50 -0.55 8.53 7.73 1su1A1 ASN 154 HA 0.01 0.11 0.56 -0.75 4.76 4.69 1su1A1 ASN 154 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 1su1A1 ASN 154 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 1su1A1 ASN 154 HD21 0.01 -0.08 0.06 -0.04 7.03 6.97 1su1A1 ASN 154 HD22 0.01 0.66 0.25 -0.04 7.74 8.63 1su1A1 PRO 155 HA 0.02 0.06 0.53 -0.51 4.44 4.54 1su1A1 PRO 155 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 1su1A1 PRO 155 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 1su1A1 PRO 155 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1su1A1 PRO 155 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1su1A1 PRO 155 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1su1A1 PRO 155 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 1su1A1 ALA 156 H 0.03 0.03 0.17 -0.55 8.40 8.08 1su1A1 ALA 156 HA 0.02 0.19 0.45 -0.75 4.34 4.24 1su1A1 ALA 156 HB3 0.03 0.00 0.06 -0.04 1.41 1.47 1su1A1 SER 157 H 0.04 0.51 0.19 -0.55 8.46 8.66 1su1A1 SER 157 HA 0.15 0.04 0.87 -0.75 4.49 4.80 1su1A1 SER 157 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 1su1A1 SER 157 HB3 0.02 -0.08 -0.31 -0.04 3.93 3.52 1su1A1 TYR 158 H 0.11 0.52 0.34 -0.55 8.29 8.70 1su1A1 TYR 158 HA 0.04 0.08 0.74 -0.75 4.56 4.66 1su1A1 TYR 158 HB2 0.08 0.16 0.32 -0.04 3.06 3.58 1su1A1 TYR 158 HB3 0.05 -0.07 -0.02 -0.04 2.98 2.89 1su1A1 TYR 158 HD2 0.08 0.02 -0.06 -0.04 7.15 7.15 1su1A1 TYR 158 HE2 0.06 0.06 -0.20 -0.04 6.85 6.73 1su1A1 GLY 159 H 0.34 0.67 0.45 -0.55 8.43 9.34 1su1A1 GLY 159 HA2 0.05 0.40 1.19 -0.51 4.01 5.14 1su1A1 GLY 159 HA3 0.32 -0.07 0.35 -0.51 4.01 4.11 1su1A1 MET 160 H 0.19 0.41 0.38 -0.55 8.47 8.89 1su1A1 MET 160 HA 0.33 0.27 0.99 -0.75 4.52 5.36 1su1A1 MET 160 HB2 0.09 0.01 -0.23 -0.04 2.15 1.98 1su1A1 MET 160 HB3 0.04 -0.07 -0.01 -0.04 2.03 1.94 1su1A1 MET 160 HG2 0.08 -0.02 -0.10 -0.04 2.63 2.55 1su1A1 MET 160 HG3 0.10 0.04 -0.09 -0.04 2.56 2.56 1su1A1 MET 160 HE3 0.35 0.03 -0.04 -0.04 2.10 2.40 1su1A1 LEU 161 H 0.20 0.76 0.39 -0.55 8.37 9.17 1su1A1 LEU 161 HA -0.03 0.29 0.96 -0.75 4.35 4.81 1su1A1 LEU 161 HB2 0.35 -0.01 -0.07 -0.04 1.64 1.87 1su1A1 LEU 161 HB3 0.17 -0.17 0.19 -0.04 1.64 1.79 1su1A1 LEU 161 HG 0.07 -0.02 -0.15 -0.04 1.64 1.50 1su1A1 LEU 161 HD13 0.07 0.03 -0.19 -0.04 0.93 0.80 1su1A1 LEU 161 HD23 -0.05 0.02 -0.34 -0.04 0.89 0.47 1su1A1 ASP 162 H -0.02 0.53 0.10 -0.55 8.40 8.46 1su1A1 ASP 162 HA 0.02 0.22 1.03 -0.75 4.63 5.15 1su1A1 ASP 162 HB2 0.01 0.03 -0.04 -0.04 2.71 2.67 1su1A1 ASP 162 HB3 -0.01 -0.05 0.21 -0.04 2.70 2.81 1su1A1 ASN 163 H 0.02 0.70 0.07 -0.55 8.53 8.78 1su1A1 ASN 163 HA 0.01 0.04 0.47 -0.75 4.76 4.52 1su1A1 ASN 163 HB2 -0.01 0.09 0.22 -0.04 2.88 3.14 1su1A1 ASN 163 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.82 1su1A1 ASN 163 HD21 0.00 0.05 -0.08 -0.04 7.03 6.96 1su1A1 ASN 163 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.59 1su1A1 ASP 164 H -0.03 0.40 0.34 -0.55 8.40 8.56 1su1A1 ASP 164 HA -0.06 0.25 0.96 -0.75 4.63 5.03 1su1A1 ASP 164 HB2 -0.06 -0.10 0.15 -0.04 2.71 2.67 1su1A1 ASP 164 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.59 1su1A1 VAL 165 H -0.07 0.24 -0.08 -0.55 8.24 7.79 1su1A1 VAL 165 HA -0.15 0.24 1.12 -0.75 4.13 4.60 1su1A1 VAL 165 HB -0.06 0.00 0.05 -0.04 2.12 2.07 1su1A1 VAL 165 HG13 -0.08 0.01 -0.25 -0.04 0.97 0.61 1su1A1 VAL 165 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1su1A1 LEU 166 H -0.23 0.66 0.32 -0.55 8.37 8.58 1su1A1 LEU 166 HA -0.37 0.35 1.08 -0.75 4.35 4.65 1su1A1 LEU 166 HB2 -0.50 -0.01 0.11 -0.04 1.64 1.20 1su1A1 LEU 166 HB3 -1.69 0.02 -0.07 -0.04 1.64 -0.14 1su1A1 LEU 166 HG -0.37 -0.06 -0.29 -0.04 1.64 0.89 1su1A1 LEU 166 HD13 -0.41 -0.00 -0.20 -0.04 0.93 0.28 1su1A1 LEU 166 HD23 -0.80 0.03 -0.14 -0.04 0.89 -0.06 1su1A1 SER 167 H -0.13 0.55 0.34 -0.55 8.46 8.68 1su1A1 SER 167 HA 0.04 0.25 1.29 -0.75 4.49 5.32 1su1A1 SER 167 HB2 -0.03 -0.03 -0.00 -0.04 3.95 3.85 1su1A1 SER 167 HB3 -0.02 0.06 -0.07 -0.04 3.93 3.85 1su1A1 VAL 168 H 0.08 0.89 0.40 -0.55 8.24 9.06 1su1A1 VAL 168 HA -0.01 0.25 0.90 -0.75 4.13 4.51 1su1A1 VAL 168 HB -0.01 -0.16 0.15 -0.04 2.12 2.06 1su1A1 VAL 168 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.76 1su1A1 VAL 168 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1su1A1 ILE 169 H -0.25 0.71 0.31 -0.55 8.25 8.47 1su1A1 ILE 169 HA -0.08 0.16 1.02 -0.75 4.18 4.53 1su1A1 ILE 169 HB -1.11 -0.03 -0.10 -0.04 1.89 0.61 1su1A1 ILE 169 HG12 -0.12 0.00 -0.37 -0.04 1.49 0.96 1su1A1 ILE 169 HG13 -0.24 -0.06 -0.62 -0.04 1.21 0.24 1su1A1 ILE 169 HG23 0.04 0.07 -0.34 -0.04 0.93 0.66 1su1A1 ILE 169 HD13 -0.24 0.00 -0.20 -0.04 0.88 0.40 1su1A1 ALA 170 H 0.02 0.62 0.23 -0.55 8.40 8.73 1su1A1 ALA 170 HA 0.07 0.28 0.50 -0.75 4.34 4.44 1su1A1 ALA 170 HB3 0.05 -0.09 0.15 -0.04 1.41 1.47 1su1A1 LEU 171 H 0.11 0.73 0.28 -0.55 8.37 8.94 1su1A1 LEU 171 HA 0.19 0.14 0.39 -0.75 4.35 4.31 1su1A1 LEU 171 HB2 0.08 0.07 -0.04 -0.04 1.64 1.70 1su1A1 LEU 171 HB3 0.03 -0.02 -0.11 -0.04 1.64 1.49 1su1A1 LEU 171 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 1su1A1 LEU 171 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1su1A1 LEU 171 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 1su1A1 ASN 172 H 0.06 0.01 -0.08 -0.55 8.53 7.97 1su1A1 ASN 172 HA 0.03 0.20 0.67 -0.75 4.76 4.91 1su1A1 ASN 172 HB2 0.02 0.05 -0.01 -0.04 2.88 2.90 1su1A1 ASN 172 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 1su1A1 ASN 172 HD21 0.03 0.02 0.07 -0.04 7.03 7.11 1su1A1 ASN 172 HD22 0.02 0.04 0.05 -0.04 7.74 7.81 1su1A1 ASP 173 H 0.04 -0.01 0.00 -0.55 8.40 7.89 1su1A1 ASP 173 HA 0.03 0.13 0.34 -0.75 4.63 4.38 1su1A1 ASP 173 HB2 0.04 -0.06 0.12 -0.04 2.71 2.77 1su1A1 ASP 173 HB3 0.03 -0.05 -0.10 -0.04 2.70 2.55 1su1A1 GLN 174 H 0.09 0.18 -0.34 -0.55 8.47 7.85 1su1A1 GLN 174 HA 0.16 0.20 0.18 -0.75 4.36 4.15 1su1A1 GLN 174 HB2 0.06 0.19 -0.26 -0.04 2.15 2.11 1su1A1 GLN 174 HB3 0.07 -0.07 0.22 -0.04 2.02 2.20 1su1A1 GLN 174 HG2 0.23 -0.01 -0.04 -0.04 2.40 2.53 1su1A1 GLN 174 HG3 0.10 0.08 -0.16 -0.04 2.39 2.37 1su1A1 GLN 174 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 1su1A1 GLN 174 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 1su1A1 SER 175 H 0.05 -0.10 -0.15 -0.55 8.46 7.70 1su1A1 SER 175 HA 0.02 0.19 0.67 -0.75 4.49 4.62 1su1A1 SER 175 HB2 0.02 0.07 -0.01 -0.04 3.95 3.98 1su1A1 SER 175 HB3 0.02 0.05 -0.07 -0.04 3.93 3.90 1su1A1 ILE 176 H 0.01 0.14 0.11 -0.55 8.25 7.95 1su1A1 ILE 176 HA -0.02 0.15 0.56 -0.75 4.18 4.13 1su1A1 ILE 176 HB 0.00 -0.01 0.11 -0.04 1.89 1.94 1su1A1 ILE 176 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 1su1A1 ILE 176 HG13 -0.00 -0.00 -0.02 -0.04 1.21 1.14 1su1A1 ILE 176 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 1su1A1 ILE 176 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 1su1A1 ILE 177 H -0.01 0.67 0.42 -0.55 8.25 8.77 1su1A1 ILE 177 HA 0.00 0.09 0.64 -0.75 4.18 4.16 1su1A1 ILE 177 HB -0.01 0.03 -0.03 -0.04 1.89 1.84 1su1A1 ILE 177 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 1su1A1 ILE 177 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.10 1su1A1 ILE 177 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1su1A1 ILE 177 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 1su1A1 ALA 178 H 0.01 0.35 0.23 -0.55 8.40 8.44 1su1A1 ALA 178 HA 0.02 0.10 0.48 -0.75 4.34 4.18 1su1A1 ALA 178 HB3 0.02 0.05 -0.11 -0.04 1.41 1.33 1su1A1 GLN 179 H 0.03 0.34 0.23 -0.55 8.47 8.52 1su1A1 GLN 179 HA 0.03 0.28 0.78 -0.75 4.36 4.70 1su1A1 GLN 179 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.08 1su1A1 GLN 179 HB3 -0.00 0.02 -0.04 -0.04 2.02 1.95 1su1A1 GLN 179 HG2 0.00 -0.06 -0.14 -0.04 2.40 2.16 1su1A1 GLN 179 HG3 -0.01 0.00 -0.14 -0.04 2.39 2.21 1su1A1 GLN 179 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.86 1su1A1 GLN 179 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 1su1A1 VAL 180 H -0.08 0.58 0.33 -0.55 8.24 8.53 1su1A1 VAL 180 HA -0.03 0.14 0.79 -0.75 4.13 4.28 1su1A1 VAL 180 HB 0.04 0.12 -0.47 -0.04 2.12 1.76 1su1A1 VAL 180 HG13 -0.10 0.00 -0.14 -0.04 0.97 0.69 1su1A1 VAL 180 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 1su1A1 ALA 181 H -0.08 0.20 0.17 -0.55 8.40 8.14 1su1A1 ALA 181 HA -0.15 0.20 0.99 -0.75 4.34 4.63 1su1A1 ALA 181 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 1su1A1 ILE 182 H -0.25 0.53 0.21 -0.55 8.25 8.19 1su1A1 ILE 182 HA -0.92 0.23 0.77 -0.75 4.18 3.50 1su1A1 ILE 182 HB -0.37 0.05 0.05 -0.04 1.89 1.59 1su1A1 ILE 182 HG12 -0.21 0.12 -0.09 -0.04 1.49 1.27 1su1A1 ILE 182 HG13 -0.13 -0.02 -0.19 -0.04 1.21 0.84 1su1A1 ILE 182 HG23 -0.85 -0.01 -0.26 -0.04 0.93 -0.23 1su1A1 ILE 182 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 1su1A1 ASN 183 H -0.08 0.02 -0.24 -0.55 8.53 7.68 1su1A1 ASN 183 HA -0.01 0.03 0.38 -0.75 4.76 4.41 1su1A1 ASN 183 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 1su1A1 ASN 183 HB3 0.01 0.00 0.02 -0.04 2.79 2.77 1su1A1 ASN 183 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1su1A1 ASN 183 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 1su1A1 PRO 184 HA 0.07 0.20 0.55 -0.51 4.44 4.76 1su1A1 PRO 184 HB2 0.05 0.01 0.06 -0.04 2.28 2.35 1su1A1 PRO 184 HB3 0.09 0.15 -0.02 -0.04 2.02 2.20 1su1A1 PRO 184 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 1su1A1 PRO 184 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 1su1A1 PRO 184 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1su1A1 PRO 184 HD3 0.03 0.20 0.20 -0.04 3.65 4.04