============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 16 1.000 28.066 10.708 10.335 -99.200 -91.000 PHE 25 1.000 22.582 13.400 -17.595 -99.200 -91.000 PHE 46 1.000 -13.519 11.400 -9.412 -99.200 -91.000 PHE 52 1.000 -2.426 9.516 5.793 -99.200 -91.000 TYR 65 0.840 3.234 -2.649 5.518 -99.200 -91.000 TYR 76 0.840 -10.434 -4.174 0.922 -99.200 -91.000 TYR 90 0.840 -9.504 -8.492 5.066 -99.200 -91.000 PHE 92 1.000 -8.577 3.343 8.344 -99.200 -91.000 HIS 98 0.900 -4.710 -17.618 8.771 -99.200 -91.000 TYR 103 0.840 3.610 -11.520 -3.980 -99.200 -91.000 HIS 104 0.900 -4.970 -9.091 -7.893 -99.200 -91.000 TYR 108 0.840 -3.801 2.997 -12.205 -99.200 -91.000 TYR 118 0.840 -10.246 1.599 -11.406 -99.200 -91.000 PHE 122 1.000 -9.339 7.187 -11.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgoA18 MET 1 HA -0.00 -0.02 0.16 -0.75 4.52 3.90 1sgoA18 MET 1 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.07 1sgoA18 MET 1 HB3 -0.00 -0.02 -0.04 -0.04 2.03 1.92 1sgoA18 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 1sgoA18 MET 1 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 1sgoA18 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1sgoA18 GLU 2 H -0.00 0.21 0.02 -0.55 8.60 8.28 1sgoA18 GLU 2 HA -0.00 -0.06 0.38 -0.75 4.29 3.86 1sgoA18 GLU 2 HB2 -0.00 0.05 0.15 -0.04 2.09 2.24 1sgoA18 GLU 2 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 1sgoA18 GLU 2 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1sgoA18 GLU 2 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1sgoA18 THR 3 H -0.00 0.08 0.25 -0.55 8.28 8.06 1sgoA18 THR 3 HA -0.00 -0.03 0.38 -0.75 4.39 3.98 1sgoA18 THR 3 HB -0.00 0.01 0.19 -0.04 4.32 4.48 1sgoA18 THR 3 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21 1sgoA18 ASP 4 H -0.00 0.15 -0.09 -0.55 8.40 7.91 1sgoA18 ASP 4 HA -0.00 0.19 0.35 -0.75 4.63 4.42 1sgoA18 ASP 4 HB2 -0.00 0.08 -0.03 -0.04 2.71 2.72 1sgoA18 ASP 4 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.77 1sgoA18 CYS 5 H -0.00 0.66 -0.30 -0.55 8.50 8.32 1sgoA18 CYS 5 HA -0.00 0.12 0.80 -0.75 4.58 4.75 1sgoA18 CYS 5 HB2 -0.00 -0.01 -0.08 -0.04 2.97 2.83 1sgoA18 CYS 5 HB3 -0.00 0.03 -0.04 -0.04 2.97 2.92 1sgoA18 ASN 6 H -0.00 0.15 0.11 -0.55 8.53 8.24 1sgoA18 ASN 6 HA -0.00 0.25 0.96 -0.75 4.76 5.21 1sgoA18 ASN 6 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.84 1sgoA18 ASN 6 HB3 -0.00 0.06 0.03 -0.04 2.79 2.83 1sgoA18 ASN 6 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 1sgoA18 ASN 6 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.64 1sgoA18 PRO 7 HA -0.01 0.02 0.33 -0.51 4.44 4.27 1sgoA18 PRO 7 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.27 1sgoA18 PRO 7 HB3 -0.01 0.10 0.05 -0.04 2.02 2.12 1sgoA18 PRO 7 HG2 -0.01 0.01 0.09 -0.04 2.03 2.09 1sgoA18 PRO 7 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1sgoA18 PRO 7 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 1sgoA18 PRO 7 HD3 -0.00 0.22 0.26 -0.04 3.65 4.08 1sgoA18 MET 8 H -0.00 0.17 0.13 -0.55 8.47 8.22 1sgoA18 MET 8 HA -0.00 0.12 0.97 -0.75 4.52 4.85 1sgoA18 MET 8 HB2 -0.00 0.09 0.04 -0.04 2.15 2.23 1sgoA18 MET 8 HB3 -0.00 -0.02 0.21 -0.04 2.03 2.18 1sgoA18 MET 8 HG2 -0.00 -0.04 -0.12 -0.04 2.63 2.43 1sgoA18 MET 8 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 1sgoA18 MET 8 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1sgoA18 GLU 9 H -0.00 0.15 -0.02 -0.55 8.60 8.18 1sgoA18 GLU 9 HA -0.00 0.01 0.24 -0.75 4.29 3.78 1sgoA18 GLU 9 HB2 -0.00 0.24 -0.03 -0.04 2.09 2.26 1sgoA18 GLU 9 HB3 -0.00 -0.22 0.20 -0.04 1.99 1.93 1sgoA18 GLU 9 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 1sgoA18 GLU 9 HG3 -0.00 -0.02 -0.17 -0.04 2.34 2.11 1sgoA18 LEU 10 H -0.00 0.06 0.10 -0.55 8.37 7.99 1sgoA18 LEU 10 HA -0.01 -0.04 0.34 -0.75 4.35 3.89 1sgoA18 LEU 10 HB2 -0.00 0.02 -0.12 -0.04 1.64 1.49 1sgoA18 LEU 10 HB3 -0.01 0.13 0.16 -0.04 1.64 1.88 1sgoA18 LEU 10 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 1sgoA18 LEU 10 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1sgoA18 LEU 10 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1sgoA18 SER 11 H -0.01 0.09 -0.09 -0.55 8.46 7.90 1sgoA18 SER 11 HA -0.01 0.24 0.92 -0.75 4.49 4.88 1sgoA18 SER 11 HB2 -0.01 0.06 -0.24 -0.04 3.95 3.72 1sgoA18 SER 11 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1sgoA18 SER 12 H -0.02 0.20 -0.03 -0.55 8.46 8.06 1sgoA18 SER 12 HA -0.01 0.08 0.56 -0.75 4.49 4.36 1sgoA18 SER 12 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1sgoA18 SER 12 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1sgoA18 MET 13 H -0.01 0.13 0.09 -0.55 8.47 8.13 1sgoA18 MET 13 HA -0.03 0.17 0.49 -0.75 4.52 4.40 1sgoA18 MET 13 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 1sgoA18 MET 13 HB3 -0.01 -0.03 0.21 -0.04 2.03 2.16 1sgoA18 MET 13 HG2 -0.02 -0.08 -0.10 -0.04 2.63 2.39 1sgoA18 MET 13 HG3 -0.02 0.06 -0.05 -0.04 2.56 2.52 1sgoA18 MET 13 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 1sgoA18 SER 14 H -0.05 0.54 0.09 -0.55 8.46 8.50 1sgoA18 SER 14 HA -0.06 -0.03 0.64 -0.75 4.49 4.28 1sgoA18 SER 14 HB2 -0.08 0.06 0.21 -0.04 3.95 4.10 1sgoA18 SER 14 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.85 1sgoA18 GLY 15 H -0.07 0.23 0.06 -0.55 8.43 8.10 1sgoA18 GLY 15 HA2 -0.26 0.17 0.56 -0.51 4.01 3.97 1sgoA18 GLY 15 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.78 1sgoA18 PHE 16 H 0.09 0.22 0.10 -0.55 8.34 8.20 1sgoA18 PHE 16 HA -0.00 0.16 0.85 -0.75 4.62 4.88 1sgoA18 PHE 16 HB2 0.00 -0.00 0.06 -0.04 3.15 3.16 1sgoA18 PHE 16 HB3 0.00 0.03 0.00 -0.04 3.06 3.05 1sgoA18 PHE 16 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.14 1sgoA18 PHE 16 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1sgoA18 PHE 16 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1sgoA18 GLU 17 H 0.09 0.19 0.07 -0.55 8.60 8.41 1sgoA18 GLU 17 HA 0.05 0.04 0.26 -0.75 4.29 3.89 1sgoA18 GLU 17 HB2 0.08 0.14 -0.32 -0.04 2.09 1.95 1sgoA18 GLU 17 HB3 0.04 0.03 0.22 -0.04 1.99 2.24 1sgoA18 GLU 17 HG2 0.04 0.02 -0.02 -0.04 2.34 2.35 1sgoA18 GLU 17 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 1sgoA18 GLU 18 H 0.01 -0.05 -0.44 -0.55 8.60 7.57 1sgoA18 GLU 18 HA 0.01 0.30 0.94 -0.75 4.29 4.80 1sgoA18 GLU 18 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.08 1sgoA18 GLU 18 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 1sgoA18 GLU 18 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 1sgoA18 GLU 18 HG3 0.01 0.07 -0.25 -0.04 2.34 2.13 1sgoA18 GLY 19 H -0.02 0.09 0.00 -0.55 8.43 7.96 1sgoA18 GLY 19 HA2 -0.02 0.02 0.35 -0.51 4.01 3.86 1sgoA18 GLY 19 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 1sgoA18 SER 20 H -0.01 0.77 0.15 -0.55 8.46 8.82 1sgoA18 SER 20 HA -0.02 0.11 0.57 -0.75 4.49 4.40 1sgoA18 SER 20 HB2 -0.01 0.12 -0.34 -0.04 3.95 3.68 1sgoA18 SER 20 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 1sgoA18 GLU 21 H -0.02 0.16 0.10 -0.55 8.60 8.30 1sgoA18 GLU 21 HA -0.01 0.01 0.33 -0.75 4.29 3.86 1sgoA18 GLU 21 HB2 -0.00 0.34 0.14 -0.04 2.09 2.52 1sgoA18 GLU 21 HB3 -0.01 -0.02 0.23 -0.04 1.99 2.15 1sgoA18 GLU 21 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1sgoA18 GLU 21 HG3 -0.01 -0.07 -0.24 -0.04 2.34 1.99 1sgoA18 LEU 22 H -0.02 -0.00 -0.60 -0.55 8.37 7.20 1sgoA18 LEU 22 HA -0.01 0.24 0.64 -0.75 4.35 4.47 1sgoA18 LEU 22 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 1sgoA18 LEU 22 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 1sgoA18 LEU 22 HG -0.01 0.10 -0.20 -0.04 1.64 1.49 1sgoA18 LEU 22 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 1sgoA18 LEU 22 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 1sgoA18 ASN 23 H -0.02 0.49 -0.23 -0.55 8.53 8.22 1sgoA18 ASN 23 HA -0.07 0.04 0.53 -0.75 4.76 4.50 1sgoA18 ASN 23 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 1sgoA18 ASN 23 HB3 -0.02 0.04 0.17 -0.04 2.79 2.94 1sgoA18 ASN 23 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 1sgoA18 ASN 23 HD22 -0.05 -0.00 -0.03 -0.04 7.74 7.62 1sgoA18 GLY 24 H -0.13 0.35 0.32 -0.55 8.43 8.42 1sgoA18 GLY 24 HA2 -0.07 0.05 0.31 -0.51 4.01 3.80 1sgoA18 GLY 24 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 1sgoA18 PHE 25 H 0.22 0.18 0.11 -0.55 8.34 8.29 1sgoA18 PHE 25 HA -0.00 0.24 0.64 -0.75 4.62 4.75 1sgoA18 PHE 25 HB2 -0.00 -0.03 0.14 -0.04 3.15 3.22 1sgoA18 PHE 25 HB3 -0.00 0.07 0.22 -0.04 3.06 3.30 1sgoA18 PHE 25 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 1sgoA18 PHE 25 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 1sgoA18 PHE 25 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1sgoA18 GLU 26 H 0.03 0.17 -0.82 -0.55 8.60 7.43 1sgoA18 GLU 26 HA 0.02 0.08 0.11 -0.75 4.29 3.74 1sgoA18 GLU 26 HB2 0.06 0.27 0.01 -0.04 2.09 2.39 1sgoA18 GLU 26 HB3 0.03 -0.02 0.09 -0.04 1.99 2.04 1sgoA18 GLU 26 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1sgoA18 GLU 26 HG3 0.01 -0.02 -0.31 -0.04 2.34 1.99 1sgoA18 GLY 27 H 0.10 -0.05 -0.77 -0.55 8.43 7.17 1sgoA18 GLY 27 HA2 0.04 0.16 0.50 -0.51 4.01 4.20 1sgoA18 GLY 27 HA3 0.05 0.02 0.20 -0.51 4.01 3.77 1sgoA18 THR 28 H 0.04 -0.00 -0.36 -0.55 8.28 7.41 1sgoA18 THR 28 HA 0.02 0.19 0.78 -0.75 4.39 4.63 1sgoA18 THR 28 HB 0.03 0.01 0.05 -0.04 4.32 4.36 1sgoA18 THR 28 HG23 0.01 0.01 -0.21 -0.04 1.22 1.00 1sgoA18 ASP 29 H 0.01 0.20 -0.09 -0.55 8.40 7.99 1sgoA18 ASP 29 HA 0.01 0.10 0.60 -0.75 4.63 4.58 1sgoA18 ASP 29 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 1sgoA18 ASP 29 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1sgoA18 MET 30 H 0.01 0.24 0.13 -0.55 8.47 8.31 1sgoA18 MET 30 HA 0.01 0.12 0.20 -0.75 4.52 4.09 1sgoA18 MET 30 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1sgoA18 MET 30 HB3 0.01 0.25 -0.04 -0.04 2.03 2.21 1sgoA18 MET 30 HG2 0.01 -0.06 -0.21 -0.04 2.63 2.32 1sgoA18 MET 30 HG3 0.01 -0.08 -0.40 -0.04 2.56 2.05 1sgoA18 MET 30 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1sgoA18 LYS 31 H 0.00 0.23 0.07 -0.55 8.42 8.17 1sgoA18 LYS 31 HA 0.00 0.18 1.10 -0.75 4.32 4.85 1sgoA18 LYS 31 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 1sgoA18 LYS 31 HB3 0.00 0.02 -0.07 -0.04 1.79 1.70 1sgoA18 LYS 31 HG2 0.00 0.00 0.07 -0.04 1.46 1.49 1sgoA18 LYS 31 HG3 0.00 0.02 0.16 -0.04 1.46 1.61 1sgoA18 LYS 31 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 1sgoA18 LYS 31 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1sgoA18 LYS 31 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1sgoA18 LYS 31 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 1sgoA18 ASP 32 H 0.00 0.17 0.11 -0.55 8.40 8.13 1sgoA18 ASP 32 HA 0.00 0.31 1.07 -0.75 4.63 5.25 1sgoA18 ASP 32 HB2 0.00 -0.13 0.17 -0.04 2.71 2.71 1sgoA18 ASP 32 HB3 0.00 0.09 0.19 -0.04 2.70 2.93 1sgoA18 MET 33 H -0.00 0.42 0.11 -0.55 8.47 8.45 1sgoA18 MET 33 HA -0.01 0.06 0.32 -0.75 4.52 4.14 1sgoA18 MET 33 HB2 -0.01 0.21 -0.45 -0.04 2.15 1.85 1sgoA18 MET 33 HB3 -0.01 -0.00 -0.55 -0.04 2.03 1.42 1sgoA18 MET 33 HG2 -0.04 0.16 -0.57 -0.04 2.63 2.14 1sgoA18 MET 33 HG3 -0.03 -0.09 -0.26 -0.04 2.56 2.14 1sgoA18 MET 33 HE3 -0.02 0.09 0.00 -0.04 2.10 2.14 1sgoA18 ARG 34 H -0.00 0.19 -0.55 -0.55 8.46 7.54 1sgoA18 ARG 34 HA -0.02 0.07 0.35 -0.75 4.34 3.97 1sgoA18 ARG 34 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.84 1sgoA18 ARG 34 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.77 1sgoA18 ARG 34 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.54 1sgoA18 ARG 34 HG3 0.00 -0.03 -0.09 -0.04 1.67 1.51 1sgoA18 ARG 34 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1sgoA18 ARG 34 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1sgoA18 LEU 35 H -0.01 0.48 -0.33 -0.55 8.37 7.97 1sgoA18 LEU 35 HA -0.01 0.11 0.45 -0.75 4.35 4.15 1sgoA18 LEU 35 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1sgoA18 LEU 35 HB3 0.00 0.04 0.06 -0.04 1.64 1.71 1sgoA18 LEU 35 HG -0.00 -0.01 0.17 -0.04 1.64 1.75 1sgoA18 LEU 35 HD13 0.00 0.01 0.13 -0.04 0.93 1.04 1sgoA18 LEU 35 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1sgoA18 GLU 36 H -0.01 0.32 -0.05 -0.55 8.60 8.33 1sgoA18 GLU 36 HA 0.00 0.09 0.44 -0.75 4.29 4.07 1sgoA18 GLU 36 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 1sgoA18 GLU 36 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1sgoA18 GLU 36 HG2 0.00 0.00 -0.01 -0.04 2.34 2.30 1sgoA18 GLU 36 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.33 1sgoA18 ALA 37 H -0.02 0.26 -0.72 -0.55 8.40 7.38 1sgoA18 ALA 37 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1sgoA18 ALA 37 HB3 -0.04 0.05 0.01 -0.04 1.41 1.39 1sgoA18 GLU 38 H -0.03 0.59 -0.06 -0.55 8.60 8.55 1sgoA18 GLU 38 HA -0.03 -0.03 0.42 -0.75 4.29 3.90 1sgoA18 GLU 38 HB2 -0.03 0.05 0.16 -0.04 2.09 2.22 1sgoA18 GLU 38 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 1sgoA18 GLU 38 HG2 0.01 0.01 -0.19 -0.04 2.34 2.14 1sgoA18 GLU 38 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 1sgoA18 ALA 39 H -0.00 0.57 -0.32 -0.55 8.40 8.11 1sgoA18 ALA 39 HA 0.02 0.06 0.34 -0.75 4.34 4.00 1sgoA18 ALA 39 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1sgoA18 VAL 40 H -0.01 0.38 -0.34 -0.55 8.24 7.73 1sgoA18 VAL 40 HA -0.04 0.01 0.43 -0.75 4.13 3.78 1sgoA18 VAL 40 HB -0.03 0.15 0.17 -0.04 2.12 2.37 1sgoA18 VAL 40 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 1sgoA18 VAL 40 HG23 -0.04 0.06 0.06 -0.04 0.95 0.98 1sgoA18 VAL 41 H -0.00 0.69 -0.09 -0.55 8.24 8.29 1sgoA18 VAL 41 HA 0.04 -0.03 0.19 -0.75 4.13 3.58 1sgoA18 VAL 41 HB 0.01 0.10 0.10 -0.04 2.12 2.29 1sgoA18 VAL 41 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.70 1sgoA18 VAL 41 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.80 1sgoA18 ASN 42 H 0.03 0.57 -0.30 -0.55 8.53 8.29 1sgoA18 ASN 42 HA 0.08 0.07 0.41 -0.75 4.76 4.57 1sgoA18 ASN 42 HB2 0.04 0.12 0.07 -0.04 2.88 3.07 1sgoA18 ASN 42 HB3 0.05 -0.03 0.11 -0.04 2.79 2.88 1sgoA18 ASN 42 HD21 0.03 0.53 0.12 -0.04 7.03 7.66 1sgoA18 ASN 42 HD22 0.04 -0.08 0.01 -0.04 7.74 7.66 1sgoA18 ASP 43 H 0.06 0.29 -0.66 -0.55 8.40 7.54 1sgoA18 ASP 43 HA 0.11 0.18 0.87 -0.75 4.63 5.04 1sgoA18 ASP 43 HB2 0.05 0.14 0.08 -0.04 2.71 2.93 1sgoA18 ASP 43 HB3 0.02 -0.02 0.21 -0.04 2.70 2.86 1sgoA18 VAL 44 H 0.09 0.65 0.14 -0.55 8.24 8.57 1sgoA18 VAL 44 HA 0.75 0.14 0.52 -0.75 4.13 4.78 1sgoA18 VAL 44 HB 0.23 -0.04 0.10 -0.04 2.12 2.37 1sgoA18 VAL 44 HG13 -0.20 -0.01 -0.07 -0.04 0.97 0.65 1sgoA18 VAL 44 HG23 0.00 0.09 -0.14 -0.04 0.95 0.86 1sgoA18 LEU 45 H 0.19 0.23 -0.56 -0.55 8.37 7.68 1sgoA18 LEU 45 HA 0.11 -0.01 0.27 -0.75 4.35 3.97 1sgoA18 LEU 45 HB2 0.11 0.41 0.15 -0.04 1.64 2.28 1sgoA18 LEU 45 HB3 0.15 0.01 -0.06 -0.04 1.64 1.70 1sgoA18 LEU 45 HG 0.10 0.05 -0.20 -0.04 1.64 1.55 1sgoA18 LEU 45 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1sgoA18 LEU 45 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 1sgoA18 PHE 46 H 0.30 0.17 -0.48 -0.55 8.34 7.78 1sgoA18 PHE 46 HA -0.03 0.14 0.26 -0.75 4.62 4.23 1sgoA18 PHE 46 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 1sgoA18 PHE 46 HB3 -0.29 -0.02 -0.04 -0.04 3.06 2.67 1sgoA18 PHE 46 HD2 -0.31 -0.05 -0.11 -0.04 7.28 6.77 1sgoA18 PHE 46 HE2 -0.10 0.09 0.03 -0.04 7.38 7.36 1sgoA18 PHE 46 HZ -0.06 -0.01 0.02 -0.04 7.32 7.24 1sgoA18 ALA 47 H 0.06 0.37 -0.66 -0.55 8.40 7.62 1sgoA18 ALA 47 HA -0.23 0.12 0.62 -0.75 4.34 4.09 1sgoA18 ALA 47 HB3 0.19 -0.02 0.07 -0.04 1.41 1.60 1sgoA18 VAL 48 H -0.00 0.36 -0.24 -0.55 8.24 7.81 1sgoA18 VAL 48 HA 0.00 0.04 0.86 -0.75 4.13 4.28 1sgoA18 VAL 48 HB 0.06 0.33 0.21 -0.04 2.12 2.67 1sgoA18 VAL 48 HG13 0.07 -0.06 -0.23 -0.04 0.97 0.70 1sgoA18 VAL 48 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1sgoA18 ASN 49 H 0.03 0.41 0.13 -0.55 8.53 8.56 1sgoA18 ASN 49 HA -0.01 0.14 0.62 -0.75 4.76 4.75 1sgoA18 ASN 49 HB2 0.04 -0.02 0.14 -0.04 2.88 3.00 1sgoA18 ASN 49 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 1sgoA18 ASN 49 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.97 1sgoA18 ASN 49 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1sgoA18 ASN 50 H 0.07 0.29 0.23 -0.55 8.53 8.57 1sgoA18 ASN 50 HA 0.07 0.22 0.81 -0.75 4.76 5.10 1sgoA18 ASN 50 HB2 0.05 0.08 -0.18 -0.04 2.88 2.79 1sgoA18 ASN 50 HB3 0.10 -0.07 -0.01 -0.04 2.79 2.78 1sgoA18 ASN 50 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 1sgoA18 ASN 50 HD22 -0.07 -0.01 -0.11 -0.04 7.74 7.51 1sgoA18 MET 51 H 0.11 0.31 0.15 -0.55 8.47 8.49 1sgoA18 MET 51 HA 0.16 0.17 0.86 -0.75 4.52 4.95 1sgoA18 MET 51 HB2 0.10 0.03 -0.28 -0.04 2.15 1.95 1sgoA18 MET 51 HB3 0.10 0.06 -0.00 -0.04 2.03 2.15 1sgoA18 MET 51 HG2 0.09 -0.04 -0.19 -0.04 2.63 2.45 1sgoA18 MET 51 HG3 0.10 -0.04 -0.00 -0.04 2.56 2.57 1sgoA18 MET 51 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.87 1sgoA18 PHE 52 H 0.21 0.74 0.27 -0.55 8.34 9.01 1sgoA18 PHE 52 HA 0.03 0.11 0.73 -0.75 4.62 4.74 1sgoA18 PHE 52 HB2 -0.00 0.08 -0.21 -0.04 3.15 2.97 1sgoA18 PHE 52 HB3 -0.00 -0.04 -0.01 -0.04 3.06 2.96 1sgoA18 PHE 52 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.14 1sgoA18 PHE 52 HE2 -0.01 -0.07 0.02 -0.04 7.38 7.28 1sgoA18 PHE 52 HZ -0.01 -0.02 0.02 -0.04 7.32 7.28 1sgoA18 VAL 53 H -0.52 0.19 0.11 -0.55 8.24 7.47 1sgoA18 VAL 53 HA -0.12 -0.01 0.79 -0.75 4.13 4.03 1sgoA18 VAL 53 HB -0.15 -0.00 -0.04 -0.04 2.12 1.89 1sgoA18 VAL 53 HG13 -0.36 0.01 0.05 -0.04 0.97 0.63 1sgoA18 VAL 53 HG23 -0.10 0.03 -0.14 -0.04 0.95 0.69 1sgoA18 SER 54 H -0.02 0.45 0.44 -0.55 8.46 8.77 1sgoA18 SER 54 HA 0.06 0.05 0.38 -0.75 4.49 4.22 1sgoA18 SER 54 HB2 0.10 0.06 0.18 -0.04 3.95 4.24 1sgoA18 SER 54 HB3 0.09 -0.07 0.03 -0.04 3.93 3.94 1sgoA18 LYS 55 H 0.09 0.21 0.21 -0.55 8.42 8.38 1sgoA18 LYS 55 HA 0.01 0.17 0.74 -0.75 4.32 4.48 1sgoA18 LYS 55 HB2 0.04 0.04 0.20 -0.04 1.87 2.11 1sgoA18 LYS 55 HB3 0.02 0.05 0.08 -0.04 1.79 1.89 1sgoA18 LYS 55 HG2 0.26 -0.00 0.10 -0.04 1.46 1.77 1sgoA18 LYS 55 HG3 0.10 0.01 -0.13 -0.04 1.46 1.41 1sgoA18 LYS 55 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 1sgoA18 LYS 55 HD3 0.17 0.01 0.03 -0.04 1.68 1.86 1sgoA18 LYS 55 HE2 0.17 -0.00 0.00 -0.04 2.99 3.12 1sgoA18 LYS 55 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1sgoA18 SER 56 H 0.04 -0.01 -0.37 -0.55 8.46 7.58 1sgoA18 SER 56 HA 0.01 0.29 0.81 -0.75 4.49 4.84 1sgoA18 SER 56 HB2 0.01 0.07 0.18 -0.04 3.95 4.18 1sgoA18 SER 56 HB3 0.03 0.05 -0.00 -0.04 3.93 3.97 1sgoA18 LEU 57 H -0.00 0.12 -0.37 -0.55 8.37 7.57 1sgoA18 LEU 57 HA -0.15 0.31 0.86 -0.75 4.35 4.62 1sgoA18 LEU 57 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 1sgoA18 LEU 57 HB3 -0.24 -0.37 0.20 -0.04 1.64 1.19 1sgoA18 LEU 57 HG -0.46 -0.04 -0.04 -0.04 1.64 1.06 1sgoA18 LEU 57 HD13 -0.59 0.06 -0.06 -0.04 0.93 0.31 1sgoA18 LEU 57 HD23 -0.03 0.01 -0.33 -0.04 0.89 0.49 1sgoA18 ARG 58 H -0.04 0.10 0.09 -0.55 8.46 8.05 1sgoA18 ARG 58 HA 0.03 0.29 0.73 -0.75 4.34 4.64 1sgoA18 ARG 58 HB2 0.06 0.02 0.14 -0.04 1.90 2.08 1sgoA18 ARG 58 HB3 0.01 0.06 -0.02 -0.04 1.80 1.82 1sgoA18 ARG 58 HG2 0.06 -0.04 0.01 -0.04 1.67 1.65 1sgoA18 ARG 58 HG3 0.31 -0.04 -0.25 -0.04 1.67 1.64 1sgoA18 ARG 58 HD2 0.24 -0.01 -0.06 -0.04 3.22 3.36 1sgoA18 ARG 58 HD3 0.11 -0.00 -0.02 -0.04 3.22 3.26 1sgoA18 CYS 59 H 0.13 -0.04 -0.20 -0.55 8.50 7.85 1sgoA18 CYS 59 HA 0.10 0.20 0.44 -0.75 4.58 4.57 1sgoA18 CYS 59 HB2 0.05 0.08 0.04 -0.04 2.97 3.10 1sgoA18 CYS 59 HB3 0.05 0.01 0.17 -0.04 2.97 3.17 1sgoA18 ALA 60 H 0.03 0.19 0.22 -0.55 8.40 8.30 1sgoA18 ALA 60 HA 0.02 0.18 0.78 -0.75 4.34 4.56 1sgoA18 ALA 60 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1sgoA18 ASP 61 H 0.01 0.07 0.28 -0.55 8.40 8.22 1sgoA18 ASP 61 HA 0.00 0.25 0.75 -0.75 4.63 4.89 1sgoA18 ASP 61 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 1sgoA18 ASP 61 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 1sgoA18 ASP 62 H -0.00 0.08 0.29 -0.55 8.40 8.22 1sgoA18 ASP 62 HA -0.01 0.27 0.95 -0.75 4.63 5.08 1sgoA18 ASP 62 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 1sgoA18 ASP 62 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 1sgoA18 VAL 63 H -0.01 -0.15 0.12 -0.55 8.24 7.66 1sgoA18 VAL 63 HA -0.09 0.52 1.08 -0.75 4.13 4.88 1sgoA18 VAL 63 HB -0.04 0.04 -0.05 -0.04 2.12 2.03 1sgoA18 VAL 63 HG13 0.05 -0.05 0.03 -0.04 0.97 0.95 1sgoA18 VAL 63 HG23 -0.25 0.01 -0.16 -0.04 0.95 0.50 1sgoA18 ALA 64 H -0.16 0.64 0.22 -0.55 8.40 8.55 1sgoA18 ALA 64 HA 0.03 -0.00 0.57 -0.75 4.34 4.19 1sgoA18 ALA 64 HB3 -0.02 0.00 -0.20 -0.04 1.41 1.14 1sgoA18 TYR 65 H 0.27 0.12 0.12 -0.55 8.29 8.24 1sgoA18 TYR 65 HA 0.00 0.44 1.00 -0.75 4.56 5.24 1sgoA18 TYR 65 HB2 0.01 -0.07 0.14 -0.04 3.06 3.10 1sgoA18 TYR 65 HB3 0.02 0.06 -0.06 -0.04 2.98 2.96 1sgoA18 TYR 65 HD2 0.00 -0.02 -0.10 -0.04 7.15 7.00 1sgoA18 TYR 65 HE2 0.00 0.04 -0.13 -0.04 6.85 6.72 1sgoA18 ILE 66 H 0.05 0.75 0.37 -0.55 8.25 8.88 1sgoA18 ILE 66 HA 0.04 -0.00 1.10 -0.75 4.18 4.56 1sgoA18 ILE 66 HB 0.02 -0.01 0.08 -0.04 1.89 1.95 1sgoA18 ILE 66 HG12 -0.02 -0.03 -0.16 -0.04 1.49 1.23 1sgoA18 ILE 66 HG13 -0.01 0.04 -0.28 -0.04 1.21 0.92 1sgoA18 ILE 66 HG23 0.03 0.00 -0.31 -0.04 0.93 0.61 1sgoA18 ILE 66 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1sgoA18 ASN 67 H 0.13 0.56 0.34 -0.55 8.53 9.01 1sgoA18 ASN 67 HA 0.16 0.34 1.08 -0.75 4.76 5.59 1sgoA18 ASN 67 HB2 0.34 0.07 0.18 -0.04 2.88 3.43 1sgoA18 ASN 67 HB3 0.64 0.03 -0.06 -0.04 2.79 3.35 1sgoA18 ASN 67 HD21 0.14 0.27 -0.03 -0.04 7.03 7.37 1sgoA18 ASN 67 HD22 0.14 -0.04 -0.04 -0.04 7.74 7.75 1sgoA18 VAL 68 H 0.14 0.67 0.33 -0.55 8.24 8.83 1sgoA18 VAL 68 HA 0.16 0.18 1.09 -0.75 4.13 4.80 1sgoA18 VAL 68 HB 0.09 -0.05 -0.13 -0.04 2.12 1.99 1sgoA18 VAL 68 HG13 0.13 0.03 0.02 -0.04 0.97 1.12 1sgoA18 VAL 68 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1sgoA18 GLU 69 H 0.14 0.78 0.34 -0.55 8.60 9.30 1sgoA18 GLU 69 HA 0.05 0.34 0.99 -0.75 4.29 4.91 1sgoA18 GLU 69 HB2 0.17 -0.03 -0.09 -0.04 2.09 2.09 1sgoA18 GLU 69 HB3 0.11 -0.13 0.23 -0.04 1.99 2.16 1sgoA18 GLU 69 HG2 0.04 0.13 -0.21 -0.04 2.34 2.26 1sgoA18 GLU 69 HG3 0.01 0.03 -0.39 -0.04 2.34 1.95 1sgoA18 THR 70 H 0.12 0.63 0.20 -0.55 8.28 8.68 1sgoA18 THR 70 HA 0.08 0.12 0.48 -0.75 4.39 4.31 1sgoA18 THR 70 HB 0.10 0.01 0.19 -0.04 4.32 4.58 1sgoA18 THR 70 HG23 0.21 0.06 -0.00 -0.04 1.22 1.45 1sgoA18 LYS 71 H 0.04 0.26 0.23 -0.55 8.42 8.40 1sgoA18 LYS 71 HA 0.01 0.16 0.50 -0.75 4.32 4.23 1sgoA18 LYS 71 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 1sgoA18 LYS 71 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 1sgoA18 LYS 71 HG2 -0.03 0.01 -0.13 -0.04 1.46 1.27 1sgoA18 LYS 71 HG3 -0.02 0.12 0.14 -0.04 1.46 1.66 1sgoA18 LYS 71 HD2 -0.06 -0.07 -0.02 -0.04 1.69 1.50 1sgoA18 LYS 71 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1sgoA18 LYS 71 HE2 -0.13 0.02 -0.22 -0.04 2.99 2.62 1sgoA18 LYS 71 HE3 -0.16 0.14 -0.44 -0.04 2.99 2.49 1sgoA18 GLU 72 H 0.05 -0.01 -0.50 -0.55 8.60 7.58 1sgoA18 GLU 72 HA 0.01 0.25 0.83 -0.75 4.29 4.62 1sgoA18 GLU 72 HB2 0.06 -0.04 0.06 -0.04 2.09 2.12 1sgoA18 GLU 72 HB3 0.02 0.05 0.16 -0.04 1.99 2.18 1sgoA18 GLU 72 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1sgoA18 GLU 72 HG3 0.04 -0.07 0.05 -0.04 2.34 2.32 1sgoA18 ARG 73 H 0.02 0.36 -0.37 -0.55 8.46 7.92 1sgoA18 ARG 73 HA 0.01 0.08 0.22 -0.75 4.34 3.89 1sgoA18 ARG 73 HB2 -0.01 0.24 -0.04 -0.04 1.90 2.05 1sgoA18 ARG 73 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.88 1sgoA18 ARG 73 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1sgoA18 ARG 73 HG3 0.00 0.03 -0.29 -0.04 1.67 1.37 1sgoA18 ARG 73 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1sgoA18 ARG 73 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1sgoA18 ASN 74 H 0.00 -0.07 -0.35 -0.55 8.53 7.56 1sgoA18 ASN 74 HA -0.18 0.18 0.75 -0.75 4.76 4.76 1sgoA18 ASN 74 HB2 0.04 -0.09 0.09 -0.04 2.88 2.88 1sgoA18 ASN 74 HB3 -0.54 0.05 -0.04 -0.04 2.79 2.22 1sgoA18 ASN 74 HD21 0.16 -0.00 0.02 -0.04 7.03 7.16 1sgoA18 ASN 74 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 1sgoA18 ARG 75 H -0.29 0.24 0.16 -0.55 8.46 8.01 1sgoA18 ARG 75 HA -0.17 0.29 0.85 -0.75 4.34 4.56 1sgoA18 ARG 75 HB2 -0.44 0.06 0.03 -0.04 1.90 1.51 1sgoA18 ARG 75 HB3 -0.70 -0.07 -0.21 -0.04 1.80 0.77 1sgoA18 ARG 75 HG2 -0.79 -0.05 -0.07 -0.04 1.67 0.72 1sgoA18 ARG 75 HG3 -0.17 -0.00 -0.18 -0.04 1.67 1.28 1sgoA18 ARG 75 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 1sgoA18 ARG 75 HD3 -0.15 0.05 -0.05 -0.04 3.22 3.03 1sgoA18 TYR 76 H 0.04 0.78 0.37 -0.55 8.29 8.93 1sgoA18 TYR 76 HA -0.06 0.28 1.06 -0.75 4.56 5.08 1sgoA18 TYR 76 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.07 1sgoA18 TYR 76 HB3 -0.05 -0.02 -0.04 -0.04 2.98 2.83 1sgoA18 TYR 76 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 1sgoA18 TYR 76 HE2 0.16 -0.01 -0.02 -0.04 6.85 6.94 1sgoA18 CYS 77 H -0.01 0.76 0.21 -0.55 8.50 8.92 1sgoA18 CYS 77 HA 0.09 0.19 0.93 -0.75 4.58 5.03 1sgoA18 CYS 77 HB2 0.02 0.20 0.04 -0.04 2.97 3.19 1sgoA18 CYS 77 HB3 0.01 -0.08 0.03 -0.04 2.97 2.89 1sgoA18 LEU 78 H 0.07 0.83 0.31 -0.55 8.37 9.04 1sgoA18 LEU 78 HA -0.01 0.22 0.86 -0.75 4.35 4.67 1sgoA18 LEU 78 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1sgoA18 LEU 78 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.51 1sgoA18 LEU 78 HG 0.05 0.08 -0.13 -0.04 1.64 1.60 1sgoA18 LEU 78 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1sgoA18 LEU 78 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 1sgoA18 GLU 79 H -0.06 0.84 0.37 -0.55 8.60 9.21 1sgoA18 GLU 79 HA -0.32 0.09 0.82 -0.75 4.29 4.13 1sgoA18 GLU 79 HB2 -0.13 0.02 0.00 -0.04 2.09 1.94 1sgoA18 GLU 79 HB3 -0.09 -0.06 0.22 -0.04 1.99 2.01 1sgoA18 GLU 79 HG2 -0.15 0.01 -0.30 -0.04 2.34 1.86 1sgoA18 GLU 79 HG3 -0.38 -0.04 -0.09 -0.04 2.34 1.78 1sgoA18 LEU 80 H -0.17 0.73 0.30 -0.55 8.37 8.68 1sgoA18 LEU 80 HA -0.05 0.14 0.80 -0.75 4.35 4.49 1sgoA18 LEU 80 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.51 1sgoA18 LEU 80 HB3 -0.07 0.00 0.21 -0.04 1.64 1.74 1sgoA18 LEU 80 HG -0.04 -0.00 -0.30 -0.04 1.64 1.26 1sgoA18 LEU 80 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 1sgoA18 LEU 80 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1sgoA18 THR 81 H -0.02 0.56 0.27 -0.55 8.28 8.54 1sgoA18 THR 81 HA -0.04 0.54 0.89 -0.75 4.39 5.02 1sgoA18 THR 81 HB -0.02 -0.14 0.22 -0.04 4.32 4.33 1sgoA18 THR 81 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1sgoA18 GLU 82 H -0.03 0.20 0.23 -0.55 8.60 8.45 1sgoA18 GLU 82 HA -0.02 0.12 0.50 -0.75 4.29 4.14 1sgoA18 GLU 82 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.18 1sgoA18 GLU 82 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.01 1sgoA18 GLU 82 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 1sgoA18 GLU 82 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 1sgoA18 ALA 83 H -0.06 -0.01 -0.14 -0.55 8.40 7.65 1sgoA18 ALA 83 HA -0.13 0.09 0.42 -0.75 4.34 3.96 1sgoA18 ALA 83 HB3 -0.29 -0.00 0.04 -0.04 1.41 1.11 1sgoA18 GLY 84 H -0.01 0.10 -0.48 -0.55 8.43 7.50 1sgoA18 GLY 84 HA2 0.04 0.18 0.28 -0.51 4.01 3.99 1sgoA18 GLY 84 HA3 0.09 0.11 0.62 -0.51 4.01 4.32 1sgoA18 LEU 85 H 0.09 0.56 0.23 -0.55 8.37 8.70 1sgoA18 LEU 85 HA 0.01 0.54 1.15 -0.75 4.35 5.30 1sgoA18 LEU 85 HB2 0.02 -0.04 -0.00 -0.04 1.64 1.57 1sgoA18 LEU 85 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.47 1sgoA18 LEU 85 HG -0.02 0.03 -0.09 -0.04 1.64 1.52 1sgoA18 LEU 85 HD13 0.01 -0.05 -0.24 -0.04 0.93 0.61 1sgoA18 LEU 85 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.65 1sgoA18 LYS 86 H -0.03 0.38 0.29 -0.55 8.42 8.51 1sgoA18 LYS 86 HA -0.05 0.29 0.80 -0.75 4.32 4.61 1sgoA18 LYS 86 HB2 -0.12 -0.08 -0.12 -0.04 1.87 1.51 1sgoA18 LYS 86 HB3 -0.17 0.17 -0.08 -0.04 1.79 1.67 1sgoA18 LYS 86 HG2 -0.28 0.01 -0.51 -0.04 1.46 0.65 1sgoA18 LYS 86 HG3 -0.13 -0.05 -0.25 -0.04 1.46 0.99 1sgoA18 LYS 86 HD2 -0.53 0.50 -0.12 -0.04 1.69 1.50 1sgoA18 LYS 86 HD3 -1.59 -0.11 -0.15 -0.04 1.68 -0.21 1sgoA18 LYS 86 HE2 -0.18 -0.03 -0.15 -0.04 2.99 2.58 1sgoA18 LYS 86 HE3 -0.28 0.07 -0.11 -0.04 2.99 2.63 1sgoA18 VAL 87 H -0.07 0.24 0.06 -0.55 8.24 7.92 1sgoA18 VAL 87 HA -0.06 0.14 0.90 -0.75 4.13 4.36 1sgoA18 VAL 87 HB -0.09 -0.01 0.19 -0.04 2.12 2.16 1sgoA18 VAL 87 HG13 -0.17 -0.03 -0.03 -0.04 0.97 0.69 1sgoA18 VAL 87 HG23 -0.11 0.01 -0.04 -0.04 0.95 0.77 1sgoA18 VAL 88 H -0.04 0.75 0.35 -0.55 8.24 8.76 1sgoA18 VAL 88 HA -0.05 0.28 0.90 -0.75 4.13 4.49 1sgoA18 VAL 88 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 1sgoA18 VAL 88 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 1sgoA18 VAL 88 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.89 1sgoA18 GLY 89 H -0.20 0.17 -0.00 -0.55 8.43 7.85 1sgoA18 GLY 89 HA2 -0.11 -0.10 0.44 -0.51 4.01 3.73 1sgoA18 GLY 89 HA3 -0.05 0.51 0.74 -0.51 4.01 4.70 1sgoA18 TYR 90 H 0.01 0.16 0.13 -0.55 8.29 8.04 1sgoA18 TYR 90 HA -0.13 0.31 1.08 -0.75 4.56 5.06 1sgoA18 TYR 90 HB2 -0.06 -0.03 0.14 -0.04 3.06 3.07 1sgoA18 TYR 90 HB3 -0.14 0.05 0.27 -0.04 2.98 3.12 1sgoA18 TYR 90 HD2 -0.08 0.02 0.02 -0.04 7.15 7.07 1sgoA18 TYR 90 HE2 0.16 0.01 -0.03 -0.04 6.85 6.94 1sgoA18 ALA 91 H -0.06 0.15 -0.17 -0.55 8.40 7.78 1sgoA18 ALA 91 HA -0.30 0.15 0.47 -0.75 4.34 3.90 1sgoA18 ALA 91 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 1sgoA18 PHE 92 H -0.25 0.18 0.07 -0.55 8.34 7.78 1sgoA18 PHE 92 HA 0.04 0.03 0.44 -0.75 4.62 4.38 1sgoA18 PHE 92 HB2 0.02 0.05 0.06 -0.04 3.15 3.24 1sgoA18 PHE 92 HB3 0.05 0.01 -0.01 -0.04 3.06 3.06 1sgoA18 PHE 92 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 1sgoA18 PHE 92 HE2 0.03 0.03 -0.16 -0.04 7.38 7.25 1sgoA18 PHE 92 HZ 0.01 0.04 -0.13 -0.04 7.32 7.20 1sgoA18 ASP 93 H 0.18 0.10 0.09 -0.55 8.40 8.23 1sgoA18 ASP 93 HA 0.03 -0.03 0.19 -0.75 4.63 4.06 1sgoA18 ASP 93 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 1sgoA18 ASP 93 HB3 0.07 -0.10 -0.03 -0.04 2.70 2.60 1sgoA18 GLN 94 H 0.04 0.19 -0.88 -0.55 8.47 7.27 1sgoA18 GLN 94 HA 0.00 0.19 0.90 -0.75 4.36 4.69 1sgoA18 GLN 94 HB2 0.02 0.12 -0.15 -0.04 2.15 2.10 1sgoA18 GLN 94 HB3 0.01 -0.13 -0.10 -0.04 2.02 1.76 1sgoA18 GLN 94 HG2 0.02 -0.12 -0.40 -0.04 2.40 1.86 1sgoA18 GLN 94 HG3 0.01 0.07 -0.11 -0.04 2.39 2.33 1sgoA18 GLN 94 HE21 0.05 -0.06 -0.12 -0.04 6.97 6.80 1sgoA18 GLN 94 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 1sgoA18 VAL 95 H -0.02 0.22 0.07 -0.55 8.24 7.96 1sgoA18 VAL 95 HA 0.02 0.56 1.10 -0.75 4.13 5.05 1sgoA18 VAL 95 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 1sgoA18 VAL 95 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.81 1sgoA18 VAL 95 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 1sgoA18 ASP 96 H -0.01 0.46 0.09 -0.55 8.40 8.40 1sgoA18 ASP 96 HA 0.04 0.10 0.77 -0.75 4.63 4.79 1sgoA18 ASP 96 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.68 1sgoA18 ASP 96 HB3 0.10 -0.02 0.03 -0.04 2.70 2.76 1sgoA18 ASP 97 H 0.05 0.27 0.15 -0.55 8.40 8.32 1sgoA18 ASP 97 HA 0.03 0.12 0.23 -0.75 4.63 4.26 1sgoA18 ASP 97 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 1sgoA18 ASP 97 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 1sgoA18 HIS 98 H 0.14 -0.02 -0.43 -0.55 8.41 7.55 1sgoA18 HIS 98 HA 0.01 0.16 0.44 -0.75 4.63 4.49 1sgoA18 HIS 98 HB2 0.02 -0.03 0.03 -0.04 3.26 3.24 1sgoA18 HIS 98 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.12 1sgoA18 HIS 98 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1sgoA18 HIS 98 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1sgoA18 LEU 99 H 0.03 0.24 -0.41 -0.55 8.37 7.68 1sgoA18 LEU 99 HA -0.05 -0.02 0.43 -0.75 4.35 3.96 1sgoA18 LEU 99 HB2 -0.04 0.15 0.17 -0.04 1.64 1.87 1sgoA18 LEU 99 HB3 -0.05 -0.06 0.11 -0.04 1.64 1.59 1sgoA18 LEU 99 HG 0.05 -0.06 0.00 -0.04 1.64 1.59 1sgoA18 LEU 99 HD13 -0.25 -0.03 -0.10 -0.04 0.93 0.51 1sgoA18 LEU 99 HD23 0.20 -0.01 -0.04 -0.04 0.89 1.00 1sgoA18 GLN 100 H -0.08 0.08 0.18 -0.55 8.47 8.10 1sgoA18 GLN 100 HA -0.10 0.25 0.83 -0.75 4.36 4.58 1sgoA18 GLN 100 HB2 -0.09 -0.01 0.13 -0.04 2.15 2.14 1sgoA18 GLN 100 HB3 -0.12 0.09 -0.07 -0.04 2.02 1.87 1sgoA18 GLN 100 HG2 -0.07 -0.01 -0.20 -0.04 2.40 2.08 1sgoA18 GLN 100 HG3 -0.07 -0.01 0.00 -0.04 2.39 2.26 1sgoA18 GLN 100 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.85 1sgoA18 GLN 100 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 1sgoA18 THR 101 H -0.08 -0.01 -0.03 -0.55 8.28 7.62 1sgoA18 THR 101 HA -0.07 0.07 0.46 -0.75 4.39 4.10 1sgoA18 THR 101 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1sgoA18 THR 101 HG23 -0.09 -0.04 0.09 -0.04 1.22 1.15 1sgoA18 PRO 102 HA -0.25 0.06 0.38 -0.51 4.44 4.12 1sgoA18 PRO 102 HB2 -0.18 0.09 -0.06 -0.04 2.28 2.08 1sgoA18 PRO 102 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 1sgoA18 PRO 102 HG2 -0.10 0.01 0.08 -0.04 2.03 1.97 1sgoA18 PRO 102 HG3 -0.08 0.07 0.11 -0.04 2.03 2.09 1sgoA18 PRO 102 HD2 -0.10 0.06 0.18 -0.04 3.68 3.78 1sgoA18 PRO 102 HD3 -0.07 0.10 0.27 -0.04 3.65 3.91 1sgoA18 TYR 103 H -0.17 0.08 0.09 -0.55 8.29 7.73 1sgoA18 TYR 103 HA -0.05 0.08 0.24 -0.75 4.56 4.08 1sgoA18 TYR 103 HB2 -0.06 0.00 0.00 -0.04 3.06 2.96 1sgoA18 TYR 103 HB3 -0.04 0.01 -0.19 -0.04 2.98 2.72 1sgoA18 TYR 103 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.93 1sgoA18 TYR 103 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 1sgoA18 HIS 104 H 0.11 0.66 0.31 -0.55 8.41 8.95 1sgoA18 HIS 104 HA 0.02 0.20 0.98 -0.75 4.63 5.07 1sgoA18 HIS 104 HB2 -0.03 0.14 0.14 -0.04 3.26 3.48 1sgoA18 HIS 104 HB3 -0.02 -0.12 -0.02 -0.04 3.20 3.00 1sgoA18 HIS 104 HD2 -0.06 0.03 -0.03 -0.04 6.97 6.87 1sgoA18 HIS 104 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1sgoA18 GLU 105 H 0.18 0.13 0.13 -0.55 8.60 8.50 1sgoA18 GLU 105 HA 0.05 0.16 0.29 -0.75 4.29 4.04 1sgoA18 GLU 105 HB2 0.07 -0.18 0.17 -0.04 2.09 2.11 1sgoA18 GLU 105 HB3 0.04 0.06 0.07 -0.04 1.99 2.13 1sgoA18 GLU 105 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 1sgoA18 GLU 105 HG3 0.06 0.09 0.10 -0.04 2.34 2.55 1sgoA18 THR 106 H 0.07 0.06 0.08 -0.55 8.28 7.93 1sgoA18 THR 106 HA 0.05 0.36 0.92 -0.75 4.39 4.97 1sgoA18 THR 106 HB 0.22 -0.07 0.16 -0.04 4.32 4.59 1sgoA18 THR 106 HG23 0.07 0.06 -0.14 -0.04 1.22 1.17 1sgoA18 VAL 107 H -0.00 0.28 0.14 -0.55 8.24 8.11 1sgoA18 VAL 107 HA -0.10 0.15 0.51 -0.75 4.13 3.93 1sgoA18 VAL 107 HB -0.10 0.07 0.07 -0.04 2.12 2.11 1sgoA18 VAL 107 HG13 -0.40 0.02 -0.04 -0.04 0.97 0.51 1sgoA18 VAL 107 HG23 -0.14 0.02 -0.03 -0.04 0.95 0.75 1sgoA18 TYR 108 H 0.08 0.06 -0.19 -0.55 8.29 7.69 1sgoA18 TYR 108 HA -0.17 0.17 0.38 -0.75 4.56 4.19 1sgoA18 TYR 108 HB2 -0.01 -0.06 0.08 -0.04 3.06 3.03 1sgoA18 TYR 108 HB3 0.09 0.10 -0.03 -0.04 2.98 3.11 1sgoA18 TYR 108 HD2 0.09 -0.03 0.02 -0.04 7.15 7.18 1sgoA18 TYR 108 HE2 -0.15 0.05 -0.03 -0.04 6.85 6.68 1sgoA18 SER 109 H 0.05 0.04 -0.15 -0.55 8.46 7.85 1sgoA18 SER 109 HA -0.06 0.17 0.48 -0.75 4.49 4.32 1sgoA18 SER 109 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 1sgoA18 SER 109 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 1sgoA18 LEU 110 H -0.13 0.21 -0.40 -0.55 8.37 7.50 1sgoA18 LEU 110 HA -0.44 0.12 0.50 -0.75 4.35 3.77 1sgoA18 LEU 110 HB2 -0.13 0.05 0.05 -0.04 1.64 1.58 1sgoA18 LEU 110 HB3 -0.15 -0.05 0.15 -0.04 1.64 1.55 1sgoA18 LEU 110 HG -0.20 0.00 -0.35 -0.04 1.64 1.05 1sgoA18 LEU 110 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1sgoA18 LEU 110 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 1sgoA18 LEU 111 H -0.25 0.63 -0.12 -0.55 8.37 8.08 1sgoA18 LEU 111 HA -0.19 0.02 0.33 -0.75 4.35 3.76 1sgoA18 LEU 111 HB2 -0.19 0.06 0.13 -0.04 1.64 1.59 1sgoA18 LEU 111 HB3 -0.47 0.07 0.07 -0.04 1.64 1.26 1sgoA18 LEU 111 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 1sgoA18 LEU 111 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1sgoA18 LEU 111 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.89 1sgoA18 ASP 112 H -0.38 0.20 -0.67 -0.55 8.40 7.00 1sgoA18 ASP 112 HA -0.12 0.07 0.41 -0.75 4.63 4.24 1sgoA18 ASP 112 HB2 -0.19 0.08 0.13 -0.04 2.71 2.69 1sgoA18 ASP 112 HB3 -0.12 0.24 0.11 -0.04 2.70 2.89 1sgoA18 THR 113 H -0.19 0.36 -0.34 -0.55 8.28 7.56 1sgoA18 THR 113 HA -0.06 0.06 0.36 -0.75 4.39 4.00 1sgoA18 THR 113 HB -0.10 -0.04 0.10 -0.04 4.32 4.25 1sgoA18 THR 113 HG23 -0.19 0.07 0.08 -0.04 1.22 1.15 1sgoA18 LEU 114 H -0.13 0.19 -0.68 -0.55 8.37 7.20 1sgoA18 LEU 114 HA -0.08 0.14 0.65 -0.75 4.35 4.31 1sgoA18 LEU 114 HB2 -0.13 0.04 0.04 -0.04 1.64 1.55 1sgoA18 LEU 114 HB3 -0.17 -0.09 0.06 -0.04 1.64 1.40 1sgoA18 LEU 114 HG -0.27 0.23 -0.09 -0.04 1.64 1.47 1sgoA18 LEU 114 HD13 -0.38 -0.04 -0.17 -0.04 0.93 0.30 1sgoA18 LEU 114 HD23 -0.65 0.01 -0.11 -0.04 0.89 0.09 1sgoA18 SER 115 H -0.03 0.41 -0.17 -0.55 8.46 8.13 1sgoA18 SER 115 HA 0.04 0.13 0.53 -0.75 4.49 4.43 1sgoA18 SER 115 HB2 0.06 0.09 0.12 -0.04 3.95 4.18 1sgoA18 SER 115 HB3 0.05 -0.08 0.13 -0.04 3.93 3.98 1sgoA18 PRO 116 HA 0.07 0.18 0.52 -0.51 4.44 4.70 1sgoA18 PRO 116 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1sgoA18 PRO 116 HB3 0.03 0.08 0.13 -0.04 2.02 2.23 1sgoA18 PRO 116 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1sgoA18 PRO 116 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1sgoA18 PRO 116 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1sgoA18 PRO 116 HD3 0.03 0.23 0.02 -0.04 3.65 3.89 1sgoA18 ALA 117 H 0.05 0.14 -0.32 -0.55 8.40 7.72 1sgoA18 ALA 117 HA 0.01 0.09 0.41 -0.75 4.34 4.09 1sgoA18 ALA 117 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 1sgoA18 TYR 118 H 0.17 0.40 -0.51 -0.55 8.29 7.79 1sgoA18 TYR 118 HA -0.02 0.09 0.46 -0.75 4.56 4.34 1sgoA18 TYR 118 HB2 0.05 0.02 0.06 -0.04 3.06 3.15 1sgoA18 TYR 118 HB3 0.05 0.26 0.14 -0.04 2.98 3.38 1sgoA18 TYR 118 HD2 0.17 0.03 -0.04 -0.04 7.15 7.26 1sgoA18 TYR 118 HE2 0.28 -0.03 -0.04 -0.04 6.85 7.02 1sgoA18 ARG 119 H 0.10 0.41 -0.32 -0.55 8.46 8.10 1sgoA18 ARG 119 HA -0.16 0.04 0.42 -0.75 4.34 3.88 1sgoA18 ARG 119 HB2 0.04 0.12 0.10 -0.04 1.90 2.12 1sgoA18 ARG 119 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 1sgoA18 ARG 119 HG2 0.19 -0.04 0.02 -0.04 1.67 1.81 1sgoA18 ARG 119 HG3 0.23 0.01 0.10 -0.04 1.67 1.97 1sgoA18 ARG 119 HD2 0.07 0.07 0.09 -0.04 3.22 3.41 1sgoA18 ARG 119 HD3 0.08 -0.03 0.04 -0.04 3.22 3.26 1sgoA18 GLU 120 H -0.03 0.27 -0.29 -0.55 8.60 8.00 1sgoA18 GLU 120 HA -0.02 0.09 0.67 -0.75 4.29 4.28 1sgoA18 GLU 120 HB2 -0.03 0.09 0.10 -0.04 2.09 2.22 1sgoA18 GLU 120 HB3 -0.02 0.01 0.14 -0.04 1.99 2.09 1sgoA18 GLU 120 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1sgoA18 GLU 120 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 1sgoA18 ALA 121 H -0.13 0.18 -0.58 -0.55 8.40 7.31 1sgoA18 ALA 121 HA -0.10 0.19 0.66 -0.75 4.34 4.33 1sgoA18 ALA 121 HB3 -0.40 0.06 0.07 -0.04 1.41 1.11 1sgoA18 PHE 122 H -0.20 0.35 0.10 -0.55 8.34 8.04 1sgoA18 PHE 122 HA 0.05 0.14 0.45 -0.75 4.62 4.50 1sgoA18 PHE 122 HB2 -0.13 0.03 0.10 -0.04 3.15 3.11 1sgoA18 PHE 122 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 1sgoA18 PHE 122 HD2 -0.18 0.03 0.03 -0.04 7.28 7.12 1sgoA18 PHE 122 HE2 0.23 0.06 0.03 -0.04 7.38 7.66 1sgoA18 PHE 122 HZ 0.19 -0.06 0.12 -0.04 7.32 7.52 1sgoA18 GLY 123 H 0.03 0.21 -0.12 -0.55 8.43 8.00 1sgoA18 GLY 123 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 1sgoA18 GLY 123 HA3 0.02 0.25 0.34 -0.51 4.01 4.11 1sgoA18 ASN 124 H 0.03 0.20 -0.61 -0.55 8.53 7.61 1sgoA18 ASN 124 HA 0.02 0.03 0.38 -0.75 4.76 4.43 1sgoA18 ASN 124 HB2 0.02 0.11 0.12 -0.04 2.88 3.09 1sgoA18 ASN 124 HB3 0.07 0.16 0.06 -0.04 2.79 3.04 1sgoA18 ASN 124 HD21 0.01 0.09 0.07 -0.04 7.03 7.16 1sgoA18 ASN 124 HD22 0.02 -0.04 0.02 -0.04 7.74 7.70 1sgoA18 ALA 125 H 0.06 0.25 -0.39 -0.55 8.40 7.78 1sgoA18 ALA 125 HA -0.00 0.07 0.45 -0.75 4.34 4.10 1sgoA18 ALA 125 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 1sgoA18 LEU 126 H 0.05 0.69 -0.00 -0.55 8.37 8.56 1sgoA18 LEU 126 HA 0.01 0.06 0.53 -0.75 4.35 4.20 1sgoA18 LEU 126 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 1sgoA18 LEU 126 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1sgoA18 LEU 126 HG 0.01 -0.01 0.04 -0.04 1.64 1.63 1sgoA18 LEU 126 HD13 0.06 0.02 -0.00 -0.04 0.93 0.96 1sgoA18 LEU 126 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1sgoA18 LEU 127 H 0.02 0.55 -0.21 -0.55 8.37 8.19 1sgoA18 LEU 127 HA 0.01 0.00 0.43 -0.75 4.35 4.04 1sgoA18 LEU 127 HB2 0.01 0.06 0.13 -0.04 1.64 1.81 1sgoA18 LEU 127 HB3 0.02 0.08 0.24 -0.04 1.64 1.94 1sgoA18 LEU 127 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1sgoA18 LEU 127 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 1sgoA18 LEU 127 HD23 0.01 -0.04 0.04 -0.04 0.89 0.86 1sgoA18 GLN 128 H 0.01 0.51 -0.35 -0.55 8.47 8.09 1sgoA18 GLN 128 HA 0.01 -0.05 0.36 -0.75 4.36 3.92 1sgoA18 GLN 128 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 1sgoA18 GLN 128 HB3 -0.00 0.17 0.14 -0.04 2.02 2.28 1sgoA18 GLN 128 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 1sgoA18 GLN 128 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1sgoA18 GLN 128 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1sgoA18 GLN 128 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1sgoA18 ARG 129 H 0.00 0.38 -0.44 -0.55 8.46 7.86 1sgoA18 ARG 129 HA -0.00 0.04 0.45 -0.75 4.34 4.07 1sgoA18 ARG 129 HB2 -0.00 0.24 0.18 -0.04 1.90 2.28 1sgoA18 ARG 129 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.75 1sgoA18 ARG 129 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 1sgoA18 ARG 129 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.66 1sgoA18 ARG 129 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 1sgoA18 ARG 129 HD3 -0.01 0.05 0.08 -0.04 3.22 3.30 1sgoA18 LEU 130 H 0.00 0.39 -0.33 -0.55 8.37 7.89 1sgoA18 LEU 130 HA -0.00 0.13 0.80 -0.75 4.35 4.53 1sgoA18 LEU 130 HB2 0.00 0.15 0.18 -0.04 1.64 1.93 1sgoA18 LEU 130 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1sgoA18 LEU 130 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 1sgoA18 LEU 130 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.78 1sgoA18 LEU 130 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1sgoA18 GLU 131 H 0.00 0.62 0.15 -0.55 8.60 8.83 1sgoA18 GLU 131 HA 0.00 0.05 0.41 -0.75 4.29 4.00 1sgoA18 GLU 131 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1sgoA18 GLU 131 HB3 0.00 0.00 0.11 -0.04 1.99 2.07 1sgoA18 GLU 131 HG2 0.00 0.01 -0.16 -0.04 2.34 2.15 1sgoA18 GLU 131 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1sgoA18 ALA 132 H 0.00 0.75 -0.03 -0.55 8.40 8.57 1sgoA18 ALA 132 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1sgoA18 ALA 132 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1sgoA18 LEU 133 H 0.00 0.16 -0.56 -0.55 8.37 7.43 1sgoA18 LEU 133 HA -0.00 0.31 0.38 -0.75 4.35 4.28 1sgoA18 LEU 133 HB2 -0.00 0.17 0.16 -0.04 1.64 1.93 1sgoA18 LEU 133 HB3 -0.00 0.07 0.04 -0.04 1.64 1.70 1sgoA18 LEU 133 HG -0.00 0.06 0.08 -0.04 1.64 1.74 1sgoA18 LEU 133 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1sgoA18 LEU 133 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 1sgoA18 LYS 134 H 0.00 0.35 -0.40 -0.55 8.42 7.82 1sgoA18 LYS 134 HA 0.00 -0.02 0.42 -0.75 4.32 3.97 1sgoA18 LYS 134 HB2 0.00 0.22 0.18 -0.04 1.87 2.23 1sgoA18 LYS 134 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1sgoA18 LYS 134 HG2 0.00 0.32 0.04 -0.04 1.46 1.78 1sgoA18 LYS 134 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 1sgoA18 LYS 134 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1sgoA18 LYS 134 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1sgoA18 LYS 134 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 1sgoA18 LYS 134 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1sgoA18 ARG 135 H 0.00 0.33 -0.28 -0.55 8.46 7.96 1sgoA18 ARG 135 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1sgoA18 ARG 135 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 1sgoA18 ARG 135 HB3 0.00 -0.08 0.08 -0.04 1.80 1.76 1sgoA18 ARG 135 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 1sgoA18 ARG 135 HG3 0.00 0.28 0.09 -0.04 1.67 2.01 1sgoA18 ARG 135 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1sgoA18 ARG 135 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1sgoA18 ASP 136 H 0.00 0.49 -0.27 -0.55 8.40 8.07 1sgoA18 ASP 136 HA 0.00 0.06 0.78 -0.75 4.63 4.72 1sgoA18 ASP 136 HB2 0.00 -0.02 -0.10 -0.04 2.71 2.56 1sgoA18 ASP 136 HB3 -0.00 0.02 0.13 -0.04 2.70 2.81 1sgoA18 GLY 137 H -0.00 0.15 0.02 -0.55 8.43 8.06 1sgoA18 GLY 137 HA2 -0.00 -0.09 0.32 -0.51 4.01 3.73 1sgoA18 GLY 137 HA3 -0.00 0.18 0.78 -0.51 4.01 4.46 1sgoA18 GLN 138 H -0.00 0.14 0.06 -0.55 8.47 8.12 1sgoA18 GLN 138 HA -0.00 0.23 0.99 -0.75 4.36 4.82 1sgoA18 GLN 138 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.25 1sgoA18 GLN 138 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1sgoA18 GLN 138 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.34 1sgoA18 GLN 138 HG3 -0.00 0.10 -0.04 -0.04 2.39 2.41 1sgoA18 GLN 138 HE21 -0.00 0.06 -0.09 -0.04 6.97 6.90 1sgoA18 GLN 138 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.55 1sgoA18 SER 139 H -0.00 0.27 -0.11 -0.55 8.46 8.08 1sgoA18 SER 139 HA -0.00 0.14 0.32 -0.75 4.49 4.19 1sgoA18 SER 139 HB2 -0.00 0.05 -0.12 -0.04 3.95 3.83 1sgoA18 SER 139 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90