============================================================================= 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 32.052 -1.777 6.075 -99.200 -91.000 PHE 25 1.000 24.167 -5.348 -13.860 -99.200 -91.000 PHE 46 1.000 -10.700 10.072 -9.517 -99.200 -91.000 PHE 52 1.000 -5.556 7.166 6.041 -99.200 -91.000 TYR 65 0.840 3.018 -3.046 5.160 -99.200 -91.000 TYR 76 0.840 -10.929 -4.204 0.608 -99.200 -91.000 TYR 90 0.840 -10.528 -8.580 6.334 -99.200 -91.000 PHE 92 1.000 -8.204 3.185 8.646 -99.200 -91.000 HIS 98 0.900 -2.647 -16.050 10.974 -99.200 -91.000 TYR 103 0.840 3.250 -11.006 -4.758 -99.200 -91.000 HIS 104 0.900 -5.146 -8.566 -7.406 -99.200 -91.000 TYR 108 0.840 -4.293 2.633 -12.484 -99.200 -91.000 TYR 118 0.840 -10.880 1.769 -10.258 -99.200 -91.000 PHE 122 1.000 -10.875 4.308 -15.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgoA12 MET 1 HA -0.00 -0.05 0.18 -0.75 4.52 3.89 1sgoA12 MET 1 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 1sgoA12 MET 1 HB3 -0.00 0.01 0.03 -0.04 2.03 2.02 1sgoA12 MET 1 HG2 -0.00 0.02 -0.04 -0.04 2.63 2.56 1sgoA12 MET 1 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.53 1sgoA12 MET 1 HE3 0.00 0.03 -0.03 -0.04 2.10 2.06 1sgoA12 GLU 2 H -0.00 0.18 0.05 -0.55 8.60 8.29 1sgoA12 GLU 2 HA -0.00 0.11 0.95 -0.75 4.29 4.60 1sgoA12 GLU 2 HB2 -0.00 0.09 -0.10 -0.04 2.09 2.03 1sgoA12 GLU 2 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1sgoA12 GLU 2 HG2 -0.00 -0.02 -0.16 -0.04 2.34 2.13 1sgoA12 GLU 2 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.32 1sgoA12 THR 3 H -0.00 0.12 0.06 -0.55 8.28 7.91 1sgoA12 THR 3 HA -0.00 0.19 0.53 -0.75 4.39 4.35 1sgoA12 THR 3 HB -0.00 0.04 -0.14 -0.04 4.32 4.18 1sgoA12 THR 3 HG23 -0.00 -0.00 -0.33 -0.04 1.22 0.85 1sgoA12 ASP 4 H -0.00 -0.00 0.05 -0.55 8.40 7.90 1sgoA12 ASP 4 HA -0.00 0.02 0.33 -0.75 4.63 4.22 1sgoA12 ASP 4 HB2 -0.00 0.23 0.07 -0.04 2.71 2.97 1sgoA12 ASP 4 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 1sgoA12 CYS 5 H -0.00 0.03 -0.02 -0.55 8.50 7.96 1sgoA12 CYS 5 HA 0.00 0.01 0.33 -0.75 4.58 4.17 1sgoA12 CYS 5 HB2 0.00 0.20 0.20 -0.04 2.97 3.33 1sgoA12 CYS 5 HB3 0.00 0.03 0.07 -0.04 2.97 3.03 1sgoA12 ASN 6 H 0.00 0.42 0.22 -0.55 8.53 8.62 1sgoA12 ASN 6 HA 0.00 0.05 0.32 -0.75 4.76 4.38 1sgoA12 ASN 6 HB2 0.00 -0.06 -0.06 -0.04 2.88 2.72 1sgoA12 ASN 6 HB3 0.00 0.12 -0.11 -0.04 2.79 2.76 1sgoA12 ASN 6 HD21 0.00 0.03 -0.23 -0.04 7.03 6.79 1sgoA12 ASN 6 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1sgoA12 PRO 7 HA -0.00 0.12 0.61 -0.51 4.44 4.67 1sgoA12 PRO 7 HB2 -0.00 -0.18 0.20 -0.04 2.28 2.27 1sgoA12 PRO 7 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1sgoA12 PRO 7 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 1sgoA12 PRO 7 HG3 -0.00 0.20 0.08 -0.04 2.03 2.26 1sgoA12 PRO 7 HD2 0.00 0.02 0.08 -0.04 3.68 3.73 1sgoA12 PRO 7 HD3 -0.00 0.21 0.02 -0.04 3.65 3.84 1sgoA12 MET 8 H 0.00 0.13 -0.03 -0.55 8.47 8.03 1sgoA12 MET 8 HA 0.00 0.02 0.34 -0.75 4.52 4.13 1sgoA12 MET 8 HB2 0.00 -0.06 -0.46 -0.04 2.15 1.59 1sgoA12 MET 8 HB3 0.00 0.02 -0.29 -0.04 2.03 1.72 1sgoA12 MET 8 HG2 0.00 0.27 0.23 -0.04 2.63 3.09 1sgoA12 MET 8 HG3 0.00 -0.05 -0.01 -0.04 2.56 2.46 1sgoA12 MET 8 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1sgoA12 GLU 9 H 0.00 0.16 0.05 -0.55 8.60 8.26 1sgoA12 GLU 9 HA 0.00 0.00 0.64 -0.75 4.29 4.18 1sgoA12 GLU 9 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1sgoA12 GLU 9 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1sgoA12 GLU 9 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1sgoA12 GLU 9 HG3 0.00 0.01 0.03 -0.04 2.34 2.33 1sgoA12 LEU 10 H 0.00 0.09 0.16 -0.55 8.37 8.08 1sgoA12 LEU 10 HA 0.00 -0.04 0.37 -0.75 4.35 3.92 1sgoA12 LEU 10 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.51 1sgoA12 LEU 10 HB3 0.00 0.29 0.38 -0.04 1.64 2.27 1sgoA12 LEU 10 HG 0.00 -0.02 -0.27 -0.04 1.64 1.31 1sgoA12 LEU 10 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1sgoA12 LEU 10 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1sgoA12 SER 11 H 0.00 0.07 0.05 -0.55 8.46 8.03 1sgoA12 SER 11 HA 0.00 0.12 0.42 -0.75 4.49 4.28 1sgoA12 SER 11 HB2 -0.00 -0.04 0.20 -0.04 3.95 4.07 1sgoA12 SER 11 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 1sgoA12 SER 12 H 0.00 0.35 0.24 -0.55 8.46 8.50 1sgoA12 SER 12 HA 0.01 0.09 0.69 -0.75 4.49 4.52 1sgoA12 SER 12 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1sgoA12 SER 12 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 1sgoA12 MET 13 H 0.01 0.10 0.15 -0.55 8.47 8.18 1sgoA12 MET 13 HA 0.02 0.12 0.53 -0.75 4.52 4.44 1sgoA12 MET 13 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 1sgoA12 MET 13 HB3 0.04 -0.21 0.13 -0.04 2.03 1.95 1sgoA12 MET 13 HG2 0.02 0.04 0.08 -0.04 2.63 2.72 1sgoA12 MET 13 HG3 0.03 0.00 0.05 -0.04 2.56 2.60 1sgoA12 MET 13 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 1sgoA12 SER 14 H 0.04 0.10 0.18 -0.55 8.46 8.23 1sgoA12 SER 14 HA 0.03 0.25 0.64 -0.75 4.49 4.66 1sgoA12 SER 14 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 1sgoA12 SER 14 HB3 0.02 0.09 0.05 -0.04 3.93 4.05 1sgoA12 GLY 15 H 0.07 -0.10 -0.12 -0.55 8.43 7.73 1sgoA12 GLY 15 HA2 0.05 -0.01 0.20 -0.51 4.01 3.74 1sgoA12 GLY 15 HA3 0.03 0.31 0.64 -0.51 4.01 4.48 1sgoA12 PHE 16 H 0.18 -0.00 0.11 -0.55 8.34 8.08 1sgoA12 PHE 16 HA 0.00 0.21 0.51 -0.75 4.62 4.59 1sgoA12 PHE 16 HB2 0.00 0.02 0.09 -0.04 3.15 3.23 1sgoA12 PHE 16 HB3 0.00 -0.05 0.12 -0.04 3.06 3.09 1sgoA12 PHE 16 HD2 0.00 -0.00 -0.06 -0.04 7.28 7.18 1sgoA12 PHE 16 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 1sgoA12 PHE 16 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1sgoA12 GLU 17 H 0.12 0.03 -0.08 -0.55 8.60 8.12 1sgoA12 GLU 17 HA -0.15 0.21 0.63 -0.75 4.29 4.22 1sgoA12 GLU 17 HB2 0.06 -0.02 0.03 -0.04 2.09 2.13 1sgoA12 GLU 17 HB3 0.02 0.06 0.13 -0.04 1.99 2.15 1sgoA12 GLU 17 HG2 0.10 0.06 -0.07 -0.04 2.34 2.39 1sgoA12 GLU 17 HG3 0.30 -0.08 -0.06 -0.04 2.34 2.47 1sgoA12 GLU 18 H -0.03 0.17 -0.87 -0.55 8.60 7.32 1sgoA12 GLU 18 HA -0.01 0.05 0.41 -0.75 4.29 3.98 1sgoA12 GLU 18 HB2 0.00 -0.16 0.06 -0.04 2.09 1.95 1sgoA12 GLU 18 HB3 -0.02 0.17 0.06 -0.04 1.99 2.15 1sgoA12 GLU 18 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.33 1sgoA12 GLU 18 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.18 1sgoA12 GLY 19 H -0.08 0.13 -0.26 -0.55 8.43 7.68 1sgoA12 GLY 19 HA2 -0.07 -0.07 0.22 -0.51 4.01 3.59 1sgoA12 GLY 19 HA3 -0.04 0.21 0.67 -0.51 4.01 4.34 1sgoA12 SER 20 H -0.07 0.08 0.10 -0.55 8.46 8.03 1sgoA12 SER 20 HA -0.05 0.22 0.80 -0.75 4.49 4.70 1sgoA12 SER 20 HB2 -0.05 -0.07 0.19 -0.04 3.95 3.97 1sgoA12 SER 20 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92 1sgoA12 GLU 21 H -0.03 0.11 0.16 -0.55 8.60 8.30 1sgoA12 GLU 21 HA -0.01 0.22 0.78 -0.75 4.29 4.53 1sgoA12 GLU 21 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.04 1sgoA12 GLU 21 HB3 0.00 0.02 -0.04 -0.04 1.99 1.94 1sgoA12 GLU 21 HG2 -0.01 0.12 -0.08 -0.04 2.34 2.33 1sgoA12 GLU 21 HG3 -0.01 -0.11 -0.40 -0.04 2.34 1.78 1sgoA12 LEU 22 H -0.00 0.23 0.01 -0.55 8.37 8.06 1sgoA12 LEU 22 HA -0.00 0.15 0.82 -0.75 4.35 4.57 1sgoA12 LEU 22 HB2 -0.01 0.04 0.00 -0.04 1.64 1.64 1sgoA12 LEU 22 HB3 -0.00 0.02 0.20 -0.04 1.64 1.82 1sgoA12 LEU 22 HG 0.00 -0.02 -0.06 -0.04 1.64 1.52 1sgoA12 LEU 22 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1sgoA12 LEU 22 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1sgoA12 ASN 23 H 0.01 0.34 -0.06 -0.55 8.53 8.27 1sgoA12 ASN 23 HA 0.01 0.18 0.83 -0.75 4.76 5.03 1sgoA12 ASN 23 HB2 0.02 0.04 -0.23 -0.04 2.88 2.67 1sgoA12 ASN 23 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 1sgoA12 ASN 23 HD21 0.08 0.04 -0.13 -0.04 7.03 6.97 1sgoA12 ASN 23 HD22 0.09 -0.02 -0.10 -0.04 7.74 7.67 1sgoA12 GLY 24 H 0.02 0.27 0.05 -0.55 8.43 8.22 1sgoA12 GLY 24 HA2 0.06 0.06 0.80 -0.51 4.01 4.41 1sgoA12 GLY 24 HA3 0.03 0.18 0.18 -0.51 4.01 3.88 1sgoA12 PHE 25 H 0.18 0.20 0.12 -0.55 8.34 8.28 1sgoA12 PHE 25 HA -0.01 0.14 0.24 -0.75 4.62 4.24 1sgoA12 PHE 25 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 1sgoA12 PHE 25 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.05 1sgoA12 PHE 25 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 1sgoA12 PHE 25 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1sgoA12 PHE 25 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1sgoA12 GLU 26 H 0.13 -0.01 -0.18 -0.55 8.60 8.00 1sgoA12 GLU 26 HA -0.04 0.29 0.76 -0.75 4.29 4.54 1sgoA12 GLU 26 HB2 0.13 0.01 -0.01 -0.04 2.09 2.18 1sgoA12 GLU 26 HB3 0.05 -0.06 -0.07 -0.04 1.99 1.87 1sgoA12 GLU 26 HG2 0.01 0.01 0.15 -0.04 2.34 2.47 1sgoA12 GLU 26 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1sgoA12 GLY 27 H -0.00 0.28 -0.92 -0.55 8.43 7.24 1sgoA12 GLY 27 HA2 -0.02 0.11 0.32 -0.51 4.01 3.91 1sgoA12 GLY 27 HA3 -0.01 0.23 0.79 -0.51 4.01 4.51 1sgoA12 THR 28 H 0.01 0.33 -0.58 -0.55 8.28 7.49 1sgoA12 THR 28 HA 0.01 0.09 0.58 -0.75 4.39 4.31 1sgoA12 THR 28 HB 0.00 0.01 0.04 -0.04 4.32 4.34 1sgoA12 THR 28 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 1sgoA12 ASP 29 H 0.03 0.14 -0.02 -0.55 8.40 8.01 1sgoA12 ASP 29 HA 0.02 0.14 0.35 -0.75 4.63 4.39 1sgoA12 ASP 29 HB2 0.03 0.04 0.07 -0.04 2.71 2.82 1sgoA12 ASP 29 HB3 0.02 0.08 0.12 -0.04 2.70 2.88 1sgoA12 MET 30 H 0.01 0.08 -0.39 -0.55 8.47 7.62 1sgoA12 MET 30 HA -0.00 0.12 0.64 -0.75 4.52 4.53 1sgoA12 MET 30 HB2 -0.00 0.00 -0.01 -0.04 2.15 2.10 1sgoA12 MET 30 HB3 -0.00 0.07 -0.08 -0.04 2.03 1.98 1sgoA12 MET 30 HG2 0.00 -0.11 -0.00 -0.04 2.63 2.48 1sgoA12 MET 30 HG3 0.00 0.03 -0.01 -0.04 2.56 2.53 1sgoA12 MET 30 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 1sgoA12 LYS 31 H -0.01 0.16 0.06 -0.55 8.42 8.07 1sgoA12 LYS 31 HA -0.00 0.22 0.81 -0.75 4.32 4.60 1sgoA12 LYS 31 HB2 -0.00 0.08 -0.14 -0.04 1.87 1.77 1sgoA12 LYS 31 HB3 -0.01 -0.01 -0.12 -0.04 1.79 1.61 1sgoA12 LYS 31 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.34 1sgoA12 LYS 31 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 1sgoA12 LYS 31 HD2 -0.00 0.06 -0.06 -0.04 1.69 1.65 1sgoA12 LYS 31 HD3 -0.00 -0.01 -0.08 -0.04 1.68 1.54 1sgoA12 LYS 31 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1sgoA12 LYS 31 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1sgoA12 ASP 32 H 0.00 0.19 0.10 -0.55 8.40 8.14 1sgoA12 ASP 32 HA -0.00 0.20 0.70 -0.75 4.63 4.77 1sgoA12 ASP 32 HB2 0.00 0.10 0.14 -0.04 2.71 2.91 1sgoA12 ASP 32 HB3 0.00 -0.02 0.25 -0.04 2.70 2.89 1sgoA12 MET 33 H -0.01 1.05 0.40 -0.55 8.47 9.36 1sgoA12 MET 33 HA -0.01 0.05 0.31 -0.75 4.52 4.12 1sgoA12 MET 33 HB2 -0.03 0.02 -0.01 -0.04 2.15 2.09 1sgoA12 MET 33 HB3 -0.02 0.02 -0.30 -0.04 2.03 1.68 1sgoA12 MET 33 HG2 -0.05 -0.04 -0.37 -0.04 2.63 2.13 1sgoA12 MET 33 HG3 -0.03 -0.08 -0.09 -0.04 2.56 2.32 1sgoA12 MET 33 HE3 -0.03 -0.01 -0.18 -0.04 2.10 1.83 1sgoA12 ARG 34 H 0.00 0.16 -0.30 -0.55 8.46 7.77 1sgoA12 ARG 34 HA 0.01 0.08 0.36 -0.75 4.34 4.04 1sgoA12 ARG 34 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1sgoA12 ARG 34 HB3 0.01 0.05 -0.01 -0.04 1.80 1.82 1sgoA12 ARG 34 HG2 0.01 0.08 0.02 -0.04 1.67 1.75 1sgoA12 ARG 34 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1sgoA12 ARG 34 HD2 0.01 0.25 -0.11 -0.04 3.22 3.32 1sgoA12 ARG 34 HD3 0.01 -0.16 -0.04 -0.04 3.22 2.98 1sgoA12 LEU 35 H 0.01 0.20 -0.25 -0.55 8.37 7.79 1sgoA12 LEU 35 HA 0.01 0.12 0.47 -0.75 4.35 4.20 1sgoA12 LEU 35 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 1sgoA12 LEU 35 HB3 0.01 0.05 0.04 -0.04 1.64 1.71 1sgoA12 LEU 35 HG 0.01 -0.11 0.06 -0.04 1.64 1.56 1sgoA12 LEU 35 HD13 0.01 0.03 0.04 -0.04 0.93 0.96 1sgoA12 LEU 35 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1sgoA12 GLU 36 H 0.00 0.29 -0.14 -0.55 8.60 8.20 1sgoA12 GLU 36 HA 0.01 0.07 0.40 -0.75 4.29 4.01 1sgoA12 GLU 36 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.11 1sgoA12 GLU 36 HB3 -0.01 0.01 0.01 -0.04 1.99 1.97 1sgoA12 GLU 36 HG2 -0.00 0.33 0.10 -0.04 2.34 2.72 1sgoA12 GLU 36 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.15 1sgoA12 ALA 37 H 0.00 0.26 -0.78 -0.55 8.40 7.33 1sgoA12 ALA 37 HA -0.01 0.04 0.36 -0.75 4.34 3.97 1sgoA12 ALA 37 HB3 0.00 0.06 0.04 -0.04 1.41 1.48 1sgoA12 GLU 38 H 0.02 0.40 -0.03 -0.55 8.60 8.44 1sgoA12 GLU 38 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1sgoA12 GLU 38 HB2 0.02 0.07 0.12 -0.04 2.09 2.27 1sgoA12 GLU 38 HB3 0.03 0.01 0.07 -0.04 1.99 2.05 1sgoA12 GLU 38 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 1sgoA12 GLU 38 HG3 0.02 0.36 0.21 -0.04 2.34 2.90 1sgoA12 ALA 39 H 0.02 0.53 -0.35 -0.55 8.40 8.05 1sgoA12 ALA 39 HA 0.04 0.07 0.40 -0.75 4.34 4.09 1sgoA12 ALA 39 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1sgoA12 VAL 40 H 0.00 0.45 -0.20 -0.55 8.24 7.93 1sgoA12 VAL 40 HA -0.03 0.00 0.37 -0.75 4.13 3.72 1sgoA12 VAL 40 HB -0.03 0.13 0.15 -0.04 2.12 2.33 1sgoA12 VAL 40 HG13 -0.10 -0.03 -0.15 -0.04 0.97 0.64 1sgoA12 VAL 40 HG23 -0.03 0.06 0.06 -0.04 0.95 0.99 1sgoA12 VAL 41 H 0.00 0.63 -0.17 -0.55 8.24 8.16 1sgoA12 VAL 41 HA -0.01 -0.01 0.21 -0.75 4.13 3.57 1sgoA12 VAL 41 HB 0.04 0.09 0.07 -0.04 2.12 2.28 1sgoA12 VAL 41 HG13 0.06 -0.04 -0.31 -0.04 0.97 0.64 1sgoA12 VAL 41 HG23 0.01 0.05 -0.14 -0.04 0.95 0.83 1sgoA12 ASN 42 H 0.04 0.52 -0.26 -0.55 8.53 8.28 1sgoA12 ASN 42 HA 0.08 0.04 0.29 -0.75 4.76 4.42 1sgoA12 ASN 42 HB2 0.05 0.15 0.12 -0.04 2.88 3.16 1sgoA12 ASN 42 HB3 0.07 -0.03 0.08 -0.04 2.79 2.87 1sgoA12 ASN 42 HD21 0.05 -0.03 0.01 -0.04 7.03 7.01 1sgoA12 ASN 42 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 1sgoA12 ASP 43 H 0.05 0.28 -0.60 -0.55 8.40 7.58 1sgoA12 ASP 43 HA 0.16 0.11 0.54 -0.75 4.63 4.69 1sgoA12 ASP 43 HB2 0.09 0.15 0.09 -0.04 2.71 2.99 1sgoA12 ASP 43 HB3 0.04 0.00 0.12 -0.04 2.70 2.82 1sgoA12 VAL 44 H 0.01 0.40 -0.05 -0.55 8.24 8.05 1sgoA12 VAL 44 HA -0.16 0.21 0.76 -0.75 4.13 4.19 1sgoA12 VAL 44 HB -0.05 -0.05 0.10 -0.04 2.12 2.07 1sgoA12 VAL 44 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1sgoA12 VAL 44 HG23 -0.13 0.06 -0.09 -0.04 0.95 0.74 1sgoA12 LEU 45 H 0.09 0.23 -0.42 -0.55 8.37 7.73 1sgoA12 LEU 45 HA 0.03 0.00 0.21 -0.75 4.35 3.83 1sgoA12 LEU 45 HB2 0.09 0.29 0.14 -0.04 1.64 2.12 1sgoA12 LEU 45 HB3 0.15 0.01 -0.03 -0.04 1.64 1.73 1sgoA12 LEU 45 HG 0.09 -0.09 -0.01 -0.04 1.64 1.58 1sgoA12 LEU 45 HD13 0.09 -0.00 -0.05 -0.04 0.93 0.93 1sgoA12 LEU 45 HD23 0.11 -0.00 -0.18 -0.04 0.89 0.78 1sgoA12 PHE 46 H 0.23 0.13 -0.40 -0.55 8.34 7.75 1sgoA12 PHE 46 HA 0.06 0.18 0.34 -0.75 4.62 4.44 1sgoA12 PHE 46 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 1sgoA12 PHE 46 HB3 0.05 0.00 0.02 -0.04 3.06 3.09 1sgoA12 PHE 46 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 1sgoA12 PHE 46 HE2 0.05 0.22 -0.02 -0.04 7.38 7.59 1sgoA12 PHE 46 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 1sgoA12 ALA 47 H -0.39 0.35 -0.59 -0.55 8.40 7.22 1sgoA12 ALA 47 HA -0.13 0.05 0.51 -0.75 4.34 4.02 1sgoA12 ALA 47 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.34 1sgoA12 VAL 48 H -0.02 0.30 -0.41 -0.55 8.24 7.57 1sgoA12 VAL 48 HA 0.04 -0.07 0.84 -0.75 4.13 4.20 1sgoA12 VAL 48 HB 0.04 0.18 0.09 -0.04 2.12 2.39 1sgoA12 VAL 48 HG13 0.01 -0.05 -0.20 -0.04 0.97 0.68 1sgoA12 VAL 48 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 1sgoA12 ASN 49 H 0.05 0.45 0.16 -0.55 8.53 8.65 1sgoA12 ASN 49 HA 0.06 0.15 0.70 -0.75 4.76 4.92 1sgoA12 ASN 49 HB2 0.05 -0.08 -0.10 -0.04 2.88 2.71 1sgoA12 ASN 49 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1sgoA12 ASN 49 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 1sgoA12 ASN 49 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1sgoA12 ASN 50 H 0.09 0.46 0.29 -0.55 8.53 8.81 1sgoA12 ASN 50 HA 0.13 0.22 0.67 -0.75 4.76 5.02 1sgoA12 ASN 50 HB2 0.21 -0.06 -0.01 -0.04 2.88 2.98 1sgoA12 ASN 50 HB3 0.28 -0.03 0.01 -0.04 2.79 3.01 1sgoA12 ASN 50 HD21 0.12 -0.07 -0.20 -0.04 7.03 6.83 1sgoA12 ASN 50 HD22 0.09 0.03 -0.14 -0.04 7.74 7.68 1sgoA12 MET 51 H 0.21 0.28 0.09 -0.55 8.47 8.51 1sgoA12 MET 51 HA -0.04 0.11 0.72 -0.75 4.52 4.55 1sgoA12 MET 51 HB2 0.03 0.07 -0.31 -0.04 2.15 1.91 1sgoA12 MET 51 HB3 0.06 0.04 -0.01 -0.04 2.03 2.07 1sgoA12 MET 51 HG2 -0.02 -0.03 -0.14 -0.04 2.63 2.40 1sgoA12 MET 51 HG3 -0.04 -0.06 0.07 -0.04 2.56 2.49 1sgoA12 MET 51 HE3 -0.07 -0.03 -0.19 -0.04 2.10 1.77 1sgoA12 PHE 52 H -0.35 0.66 0.31 -0.55 8.34 8.41 1sgoA12 PHE 52 HA 0.02 0.07 0.56 -0.75 4.62 4.51 1sgoA12 PHE 52 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 1sgoA12 PHE 52 HB3 0.00 0.12 -0.09 -0.04 3.06 3.05 1sgoA12 PHE 52 HD2 -0.02 0.18 -0.35 -0.04 7.28 7.04 1sgoA12 PHE 52 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.08 1sgoA12 PHE 52 HZ -1.00 -0.02 -0.09 -0.04 7.32 6.17 1sgoA12 VAL 53 H 0.17 0.16 0.13 -0.55 8.24 8.15 1sgoA12 VAL 53 HA 0.04 0.02 0.79 -0.75 4.13 4.23 1sgoA12 VAL 53 HB 0.06 0.01 0.09 -0.04 2.12 2.24 1sgoA12 VAL 53 HG13 0.09 0.02 0.02 -0.04 0.97 1.06 1sgoA12 VAL 53 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 1sgoA12 SER 54 H 0.06 0.37 0.32 -0.55 8.46 8.67 1sgoA12 SER 54 HA 0.11 0.12 0.29 -0.75 4.49 4.27 1sgoA12 SER 54 HB2 0.08 -0.15 0.10 -0.04 3.95 3.94 1sgoA12 SER 54 HB3 0.06 0.00 0.00 -0.04 3.93 3.96 1sgoA12 LYS 55 H 0.08 0.08 -0.02 -0.55 8.42 8.00 1sgoA12 LYS 55 HA 0.05 -0.02 0.26 -0.75 4.32 3.86 1sgoA12 LYS 55 HB2 0.06 -0.00 -0.24 -0.04 1.87 1.64 1sgoA12 LYS 55 HB3 0.03 0.27 0.16 -0.04 1.79 2.22 1sgoA12 LYS 55 HG2 0.01 0.02 0.19 -0.04 1.46 1.65 1sgoA12 LYS 55 HG3 0.02 -0.06 0.08 -0.04 1.46 1.47 1sgoA12 LYS 55 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1sgoA12 LYS 55 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1sgoA12 LYS 55 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1sgoA12 LYS 55 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 1sgoA12 SER 56 H 0.04 -0.10 -0.56 -0.55 8.46 7.30 1sgoA12 SER 56 HA 0.00 0.30 0.85 -0.75 4.49 4.89 1sgoA12 SER 56 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 1sgoA12 SER 56 HB3 0.01 0.10 -0.04 -0.04 3.93 3.96 1sgoA12 LEU 57 H 0.02 -0.05 -0.24 -0.55 8.37 7.55 1sgoA12 LEU 57 HA -0.10 0.32 0.78 -0.75 4.35 4.59 1sgoA12 LEU 57 HB2 0.07 -0.11 0.03 -0.04 1.64 1.58 1sgoA12 LEU 57 HB3 -0.02 -0.26 0.13 -0.04 1.64 1.44 1sgoA12 LEU 57 HG -0.44 -0.03 -0.08 -0.04 1.64 1.05 1sgoA12 LEU 57 HD13 -0.57 0.07 -0.09 -0.04 0.93 0.29 1sgoA12 LEU 57 HD23 -0.05 -0.01 -0.36 -0.04 0.89 0.42 1sgoA12 ARG 58 H 0.07 0.14 -0.01 -0.55 8.46 8.11 1sgoA12 ARG 58 HA 0.05 0.23 0.78 -0.75 4.34 4.64 1sgoA12 ARG 58 HB2 0.05 0.02 0.00 -0.04 1.90 1.93 1sgoA12 ARG 58 HB3 0.02 0.12 -0.07 -0.04 1.80 1.84 1sgoA12 ARG 58 HG2 0.16 -0.08 0.18 -0.04 1.67 1.89 1sgoA12 ARG 58 HG3 0.06 0.05 0.02 -0.04 1.67 1.76 1sgoA12 ARG 58 HD2 -0.05 -0.19 0.01 -0.04 3.22 2.94 1sgoA12 ARG 58 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1sgoA12 CYS 59 H 0.06 0.24 -0.07 -0.55 8.50 8.19 1sgoA12 CYS 59 HA 0.07 0.22 0.87 -0.75 4.58 4.98 1sgoA12 CYS 59 HB2 0.03 0.04 0.08 -0.04 2.97 3.08 1sgoA12 CYS 59 HB3 0.06 -0.14 0.13 -0.04 2.97 2.99 1sgoA12 ALA 60 H 0.04 0.25 0.04 -0.55 8.40 8.18 1sgoA12 ALA 60 HA 0.02 0.13 0.39 -0.75 4.34 4.13 1sgoA12 ALA 60 HB3 0.02 -0.03 0.13 -0.04 1.41 1.48 1sgoA12 ASP 61 H 0.00 -0.08 0.13 -0.55 8.40 7.90 1sgoA12 ASP 61 HA 0.00 0.16 0.77 -0.75 4.63 4.82 1sgoA12 ASP 61 HB2 -0.00 -0.09 0.05 -0.04 2.71 2.62 1sgoA12 ASP 61 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 1sgoA12 ASP 62 H -0.01 0.15 0.20 -0.55 8.40 8.19 1sgoA12 ASP 62 HA -0.02 0.22 0.83 -0.75 4.63 4.90 1sgoA12 ASP 62 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 1sgoA12 ASP 62 HB3 -0.03 -0.00 0.26 -0.04 2.70 2.88 1sgoA12 VAL 63 H -0.03 -0.02 -0.24 -0.55 8.24 7.40 1sgoA12 VAL 63 HA -0.10 0.42 0.82 -0.75 4.13 4.51 1sgoA12 VAL 63 HB -0.07 0.05 -0.03 -0.04 2.12 2.03 1sgoA12 VAL 63 HG13 0.01 -0.05 0.11 -0.04 0.97 0.99 1sgoA12 VAL 63 HG23 -0.21 0.03 -0.04 -0.04 0.95 0.69 1sgoA12 ALA 64 H -0.17 0.70 0.24 -0.55 8.40 8.63 1sgoA12 ALA 64 HA 0.00 0.02 0.54 -0.75 4.34 4.15 1sgoA12 ALA 64 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1sgoA12 TYR 65 H 0.20 0.08 0.09 -0.55 8.29 8.11 1sgoA12 TYR 65 HA -0.00 0.29 1.07 -0.75 4.56 5.17 1sgoA12 TYR 65 HB2 0.01 -0.15 0.10 -0.04 3.06 2.98 1sgoA12 TYR 65 HB3 0.01 0.08 -0.05 -0.04 2.98 2.98 1sgoA12 TYR 65 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.95 1sgoA12 TYR 65 HE2 0.00 0.07 -0.06 -0.04 6.85 6.83 1sgoA12 ILE 66 H 0.06 0.90 0.43 -0.55 8.25 9.09 1sgoA12 ILE 66 HA 0.01 -0.04 1.09 -0.75 4.18 4.48 1sgoA12 ILE 66 HB -0.03 0.01 0.04 -0.04 1.89 1.88 1sgoA12 ILE 66 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.25 1sgoA12 ILE 66 HG13 -0.01 -0.03 -0.43 -0.04 1.21 0.70 1sgoA12 ILE 66 HG23 -0.05 0.02 -0.29 -0.04 0.93 0.57 1sgoA12 ILE 66 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 1sgoA12 ASN 67 H -0.16 0.50 0.33 -0.55 8.53 8.65 1sgoA12 ASN 67 HA -0.00 0.28 1.21 -0.75 4.76 5.49 1sgoA12 ASN 67 HB2 -0.30 0.01 0.09 -0.04 2.88 2.64 1sgoA12 ASN 67 HB3 0.14 0.06 -0.09 -0.04 2.79 2.86 1sgoA12 ASN 67 HD21 0.08 0.19 -0.27 -0.04 7.03 6.99 1sgoA12 ASN 67 HD22 0.11 0.21 -0.08 -0.04 7.74 7.94 1sgoA12 VAL 68 H 0.00 0.65 0.33 -0.55 8.24 8.67 1sgoA12 VAL 68 HA -0.06 0.17 1.07 -0.75 4.13 4.56 1sgoA12 VAL 68 HB -0.04 -0.02 -0.13 -0.04 2.12 1.89 1sgoA12 VAL 68 HG13 0.06 -0.00 -0.02 -0.04 0.97 0.97 1sgoA12 VAL 68 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 1sgoA12 GLU 69 H 0.04 0.79 0.31 -0.55 8.60 9.19 1sgoA12 GLU 69 HA -0.01 0.17 0.95 -0.75 4.29 4.65 1sgoA12 GLU 69 HB2 0.13 -0.02 -0.10 -0.04 2.09 2.05 1sgoA12 GLU 69 HB3 0.12 -0.07 0.20 -0.04 1.99 2.19 1sgoA12 GLU 69 HG2 0.04 0.11 -0.22 -0.04 2.34 2.23 1sgoA12 GLU 69 HG3 -0.00 0.07 -0.20 -0.04 2.34 2.16 1sgoA12 THR 70 H 0.02 0.64 0.15 -0.55 8.28 8.55 1sgoA12 THR 70 HA 0.05 0.08 0.46 -0.75 4.39 4.23 1sgoA12 THR 70 HB 0.06 -0.11 0.18 -0.04 4.32 4.42 1sgoA12 THR 70 HG23 0.16 0.08 -0.05 -0.04 1.22 1.37 1sgoA12 LYS 71 H 0.05 0.24 0.21 -0.55 8.42 8.37 1sgoA12 LYS 71 HA 0.04 0.17 0.47 -0.75 4.32 4.25 1sgoA12 LYS 71 HB2 0.04 -0.08 0.08 -0.04 1.87 1.87 1sgoA12 LYS 71 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 1sgoA12 LYS 71 HG2 0.05 0.11 -0.31 -0.04 1.46 1.27 1sgoA12 LYS 71 HG3 0.05 -0.07 -0.12 -0.04 1.46 1.28 1sgoA12 LYS 71 HD2 0.05 -0.09 -0.02 -0.04 1.69 1.59 1sgoA12 LYS 71 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1sgoA12 LYS 71 HE2 0.05 0.04 -0.49 -0.04 2.99 2.56 1sgoA12 LYS 71 HE3 0.07 -0.10 -0.00 -0.04 2.99 2.92 1sgoA12 GLU 72 H 0.03 -0.05 -0.57 -0.55 8.60 7.46 1sgoA12 GLU 72 HA 0.01 0.23 0.67 -0.75 4.29 4.44 1sgoA12 GLU 72 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1sgoA12 GLU 72 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1sgoA12 GLU 72 HG2 -0.02 0.01 0.14 -0.04 2.34 2.43 1sgoA12 GLU 72 HG3 0.00 0.04 0.13 -0.04 2.34 2.47 1sgoA12 ARG 73 H 0.01 0.36 -0.50 -0.55 8.46 7.77 1sgoA12 ARG 73 HA -0.00 0.06 0.22 -0.75 4.34 3.87 1sgoA12 ARG 73 HB2 -0.02 0.28 0.01 -0.04 1.90 2.13 1sgoA12 ARG 73 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 1sgoA12 ARG 73 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1sgoA12 ARG 73 HG3 0.01 0.03 -0.26 -0.04 1.67 1.42 1sgoA12 ARG 73 HD2 0.00 0.02 -0.08 -0.04 3.22 3.12 1sgoA12 ARG 73 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1sgoA12 ASN 74 H -0.05 -0.11 -0.85 -0.55 8.53 6.98 1sgoA12 ASN 74 HA -0.16 0.14 0.71 -0.75 4.76 4.69 1sgoA12 ASN 74 HB2 -0.11 0.08 0.03 -0.04 2.88 2.84 1sgoA12 ASN 74 HB3 -0.11 -0.09 0.07 -0.04 2.79 2.62 1sgoA12 ASN 74 HD21 -0.09 0.00 0.01 -0.04 7.03 6.92 1sgoA12 ASN 74 HD22 -0.34 0.01 0.00 -0.04 7.74 7.37 1sgoA12 ARG 75 H -0.28 0.22 0.24 -0.55 8.46 8.08 1sgoA12 ARG 75 HA -0.17 0.19 0.95 -0.75 4.34 4.56 1sgoA12 ARG 75 HB2 -0.36 0.04 0.02 -0.04 1.90 1.56 1sgoA12 ARG 75 HB3 -0.39 -0.02 -0.11 -0.04 1.80 1.25 1sgoA12 ARG 75 HG2 -0.16 -0.04 -0.13 -0.04 1.67 1.30 1sgoA12 ARG 75 HG3 -0.19 0.14 -0.13 -0.04 1.67 1.44 1sgoA12 ARG 75 HD2 -0.47 0.01 0.01 -0.04 3.22 2.73 1sgoA12 ARG 75 HD3 -1.36 -0.08 -0.09 -0.04 3.22 1.65 1sgoA12 TYR 76 H -0.01 0.75 0.38 -0.55 8.29 8.86 1sgoA12 TYR 76 HA 0.02 0.15 0.99 -0.75 4.56 4.96 1sgoA12 TYR 76 HB2 -0.05 -0.06 0.05 -0.04 3.06 2.96 1sgoA12 TYR 76 HB3 -0.02 0.02 0.03 -0.04 2.98 2.97 1sgoA12 TYR 76 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1sgoA12 TYR 76 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 1sgoA12 CYS 77 H 0.14 0.74 0.25 -0.55 8.50 9.08 1sgoA12 CYS 77 HA 0.07 0.15 1.06 -0.75 4.58 5.10 1sgoA12 CYS 77 HB2 0.02 0.25 -0.03 -0.04 2.97 3.18 1sgoA12 CYS 77 HB3 0.03 -0.04 0.06 -0.04 2.97 2.98 1sgoA12 LEU 78 H 0.06 0.76 0.35 -0.55 8.37 9.00 1sgoA12 LEU 78 HA 0.03 0.27 0.99 -0.75 4.35 4.88 1sgoA12 LEU 78 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1sgoA12 LEU 78 HB3 -0.04 -0.01 -0.14 -0.04 1.64 1.41 1sgoA12 LEU 78 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 1sgoA12 LEU 78 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 1sgoA12 LEU 78 HD23 -0.08 0.04 -0.26 -0.04 0.89 0.55 1sgoA12 GLU 79 H 0.01 0.84 0.36 -0.55 8.60 9.26 1sgoA12 GLU 79 HA -0.37 0.05 0.92 -0.75 4.29 4.14 1sgoA12 GLU 79 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1sgoA12 GLU 79 HB3 -0.05 -0.00 0.23 -0.04 1.99 2.13 1sgoA12 GLU 79 HG2 -0.28 0.01 -0.32 -0.04 2.34 1.71 1sgoA12 GLU 79 HG3 -0.93 -0.05 -0.08 -0.04 2.34 1.25 1sgoA12 LEU 80 H -0.22 0.61 0.35 -0.55 8.37 8.56 1sgoA12 LEU 80 HA -0.09 0.19 0.87 -0.75 4.35 4.57 1sgoA12 LEU 80 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.52 1sgoA12 LEU 80 HB3 -0.10 0.03 0.23 -0.04 1.64 1.75 1sgoA12 LEU 80 HG -0.07 -0.00 -0.27 -0.04 1.64 1.26 1sgoA12 LEU 80 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.79 1sgoA12 LEU 80 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.60 1sgoA12 THR 81 H -0.10 0.77 0.37 -0.55 8.28 8.77 1sgoA12 THR 81 HA -0.11 0.26 0.86 -0.75 4.39 4.65 1sgoA12 THR 81 HB -0.15 -0.18 0.22 -0.04 4.32 4.17 1sgoA12 THR 81 HG23 -0.15 0.00 -0.14 -0.04 1.22 0.90 1sgoA12 GLU 82 H -0.10 0.21 0.23 -0.55 8.60 8.39 1sgoA12 GLU 82 HA -0.06 0.11 0.54 -0.75 4.29 4.13 1sgoA12 GLU 82 HB2 -0.05 0.01 0.17 -0.04 2.09 2.18 1sgoA12 GLU 82 HB3 -0.08 -0.04 0.17 -0.04 1.99 2.01 1sgoA12 GLU 82 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 1sgoA12 GLU 82 HG3 -0.03 0.01 0.04 -0.04 2.34 2.31 1sgoA12 ALA 83 H -0.20 0.00 -0.10 -0.55 8.40 7.55 1sgoA12 ALA 83 HA -0.19 0.09 0.34 -0.75 4.34 3.83 1sgoA12 ALA 83 HB3 -0.78 -0.00 0.01 -0.04 1.41 0.60 1sgoA12 GLY 84 H -0.16 0.05 -0.59 -0.55 8.43 7.19 1sgoA12 GLY 84 HA2 -0.03 0.10 0.28 -0.51 4.01 3.86 1sgoA12 GLY 84 HA3 0.02 0.33 0.81 -0.51 4.01 4.65 1sgoA12 LEU 85 H 0.07 0.75 0.18 -0.55 8.37 8.83 1sgoA12 LEU 85 HA -0.03 0.37 1.05 -0.75 4.35 4.98 1sgoA12 LEU 85 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.55 1sgoA12 LEU 85 HB3 -0.05 -0.03 -0.15 -0.04 1.64 1.36 1sgoA12 LEU 85 HG -0.06 0.03 -0.18 -0.04 1.64 1.40 1sgoA12 LEU 85 HD13 -0.03 -0.04 -0.32 -0.04 0.93 0.50 1sgoA12 LEU 85 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 1sgoA12 LYS 86 H 0.01 0.62 0.28 -0.55 8.42 8.78 1sgoA12 LYS 86 HA 0.13 0.21 0.75 -0.75 4.32 4.65 1sgoA12 LYS 86 HB2 0.25 -0.03 -0.13 -0.04 1.87 1.93 1sgoA12 LYS 86 HB3 0.07 -0.07 0.11 -0.04 1.79 1.86 1sgoA12 LYS 86 HG2 0.08 0.01 -0.55 -0.04 1.46 0.96 1sgoA12 LYS 86 HG3 0.12 0.22 -0.13 -0.04 1.46 1.62 1sgoA12 LYS 86 HD2 0.20 -0.05 -0.09 -0.04 1.69 1.72 1sgoA12 LYS 86 HD3 0.10 -0.12 -0.10 -0.04 1.68 1.52 1sgoA12 LYS 86 HE2 0.07 0.02 -0.13 -0.04 2.99 2.92 1sgoA12 LYS 86 HE3 0.07 0.14 -0.08 -0.04 2.99 3.08 1sgoA12 VAL 87 H 0.04 0.31 0.05 -0.55 8.24 8.09 1sgoA12 VAL 87 HA 0.02 0.12 0.77 -0.75 4.13 4.30 1sgoA12 VAL 87 HB 0.03 0.02 0.19 -0.04 2.12 2.32 1sgoA12 VAL 87 HG13 0.10 -0.01 -0.00 -0.04 0.97 1.02 1sgoA12 VAL 87 HG23 -0.11 0.02 0.01 -0.04 0.95 0.82 1sgoA12 VAL 88 H 0.07 0.56 0.46 -0.55 8.24 8.78 1sgoA12 VAL 88 HA 0.04 0.26 0.83 -0.75 4.13 4.51 1sgoA12 VAL 88 HB 0.08 -0.19 0.20 -0.04 2.12 2.16 1sgoA12 VAL 88 HG13 0.17 0.02 -0.12 -0.04 0.97 1.00 1sgoA12 VAL 88 HG23 0.17 0.07 -0.10 -0.04 0.95 1.05 1sgoA12 GLY 89 H 0.03 0.22 0.15 -0.55 8.43 8.29 1sgoA12 GLY 89 HA2 -0.33 0.06 0.29 -0.51 4.01 3.52 1sgoA12 GLY 89 HA3 -0.18 0.14 0.57 -0.51 4.01 4.03 1sgoA12 TYR 90 H -0.65 0.18 0.10 -0.55 8.29 7.36 1sgoA12 TYR 90 HA -0.06 0.05 1.04 -0.75 4.56 4.84 1sgoA12 TYR 90 HB2 -0.25 0.07 0.34 -0.04 3.06 3.19 1sgoA12 TYR 90 HB3 -0.10 0.02 0.14 -0.04 2.98 3.00 1sgoA12 TYR 90 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 1sgoA12 TYR 90 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1sgoA12 ALA 91 H -0.09 0.18 -0.11 -0.55 8.40 7.83 1sgoA12 ALA 91 HA -0.25 0.15 0.43 -0.75 4.34 3.91 1sgoA12 ALA 91 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.30 1sgoA12 PHE 92 H -0.25 0.17 0.06 -0.55 8.34 7.77 1sgoA12 PHE 92 HA -0.02 0.03 0.47 -0.75 4.62 4.36 1sgoA12 PHE 92 HB2 0.03 0.04 0.04 -0.04 3.15 3.23 1sgoA12 PHE 92 HB3 0.06 0.03 0.01 -0.04 3.06 3.11 1sgoA12 PHE 92 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 1sgoA12 PHE 92 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.18 1sgoA12 PHE 92 HZ 0.17 0.02 -0.12 -0.04 7.32 7.36 1sgoA12 ASP 93 H 0.15 0.09 0.07 -0.55 8.40 8.16 1sgoA12 ASP 93 HA -0.01 -0.05 0.16 -0.75 4.63 3.98 1sgoA12 ASP 93 HB2 -0.00 0.08 0.12 -0.04 2.71 2.86 1sgoA12 ASP 93 HB3 0.04 -0.04 -0.06 -0.04 2.70 2.60 1sgoA12 GLN 94 H 0.01 0.14 -0.77 -0.55 8.47 7.30 1sgoA12 GLN 94 HA -0.05 0.17 0.77 -0.75 4.36 4.50 1sgoA12 GLN 94 HB2 -0.05 0.11 -0.17 -0.04 2.15 1.99 1sgoA12 GLN 94 HB3 -0.08 -0.07 -0.04 -0.04 2.02 1.80 1sgoA12 GLN 94 HG2 -0.14 0.05 -0.18 -0.04 2.40 2.09 1sgoA12 GLN 94 HG3 -0.09 0.05 -0.07 -0.04 2.39 2.24 1sgoA12 GLN 94 HE21 -0.09 0.07 -0.05 -0.04 6.97 6.86 1sgoA12 GLN 94 HE22 -0.13 0.03 -0.05 -0.04 7.69 7.49 1sgoA12 VAL 95 H -0.07 0.28 0.03 -0.55 8.24 7.93 1sgoA12 VAL 95 HA -0.02 0.26 0.82 -0.75 4.13 4.43 1sgoA12 VAL 95 HB -0.13 0.01 0.11 -0.04 2.12 2.07 1sgoA12 VAL 95 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1sgoA12 VAL 95 HG23 -0.37 -0.02 -0.30 -0.04 0.95 0.21 1sgoA12 ASP 96 H -0.02 0.90 0.24 -0.55 8.40 8.97 1sgoA12 ASP 96 HA 0.00 0.16 1.04 -0.75 4.63 5.08 1sgoA12 ASP 96 HB2 -0.01 0.03 -0.04 -0.04 2.71 2.65 1sgoA12 ASP 96 HB3 -0.02 0.05 0.16 -0.04 2.70 2.85 1sgoA12 ASP 97 H -0.07 0.21 0.11 -0.55 8.40 8.10 1sgoA12 ASP 97 HA -0.01 0.30 0.67 -0.75 4.63 4.83 1sgoA12 ASP 97 HB2 -0.11 -0.02 0.07 -0.04 2.71 2.62 1sgoA12 ASP 97 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 1sgoA12 HIS 98 H 0.02 -0.03 -0.45 -0.55 8.41 7.41 1sgoA12 HIS 98 HA 0.00 0.18 0.73 -0.75 4.63 4.79 1sgoA12 HIS 98 HB2 -0.00 -0.04 -0.00 -0.04 3.26 3.18 1sgoA12 HIS 98 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 1sgoA12 HIS 98 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 1sgoA12 HIS 98 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 1sgoA12 LEU 99 H 0.07 0.10 -0.17 -0.55 8.37 7.83 1sgoA12 LEU 99 HA 0.07 0.04 0.65 -0.75 4.35 4.35 1sgoA12 LEU 99 HB2 0.03 0.22 0.19 -0.04 1.64 2.04 1sgoA12 LEU 99 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1sgoA12 LEU 99 HG 0.09 0.00 0.00 -0.04 1.64 1.70 1sgoA12 LEU 99 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1sgoA12 LEU 99 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 1sgoA12 GLN 100 H 0.04 0.16 0.10 -0.55 8.47 8.22 1sgoA12 GLN 100 HA 0.00 0.20 0.53 -0.75 4.36 4.34 1sgoA12 GLN 100 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 1sgoA12 GLN 100 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1sgoA12 GLN 100 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1sgoA12 GLN 100 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 1sgoA12 GLN 100 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1sgoA12 GLN 100 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1sgoA12 THR 101 H 0.02 0.09 -0.87 -0.55 8.28 6.97 1sgoA12 THR 101 HA 0.01 0.08 0.43 -0.75 4.39 4.15 1sgoA12 THR 101 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 1sgoA12 THR 101 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 1sgoA12 PRO 102 HA -0.30 0.04 0.42 -0.51 4.44 4.09 1sgoA12 PRO 102 HB2 -0.21 0.07 -0.05 -0.04 2.28 2.05 1sgoA12 PRO 102 HB3 -0.31 -0.00 0.11 -0.04 2.02 1.77 1sgoA12 PRO 102 HG2 -0.10 -0.01 0.08 -0.04 2.03 1.96 1sgoA12 PRO 102 HG3 -0.11 0.10 0.12 -0.04 2.03 2.10 1sgoA12 PRO 102 HD2 -0.01 0.04 0.20 -0.04 3.68 3.86 1sgoA12 PRO 102 HD3 -0.03 0.23 0.36 -0.04 3.65 4.16 1sgoA12 TYR 103 H -0.98 0.07 0.09 -0.55 8.29 6.93 1sgoA12 TYR 103 HA 0.08 0.21 0.60 -0.75 4.56 4.68 1sgoA12 TYR 103 HB2 0.01 0.07 -0.43 -0.04 3.06 2.67 1sgoA12 TYR 103 HB3 0.00 -0.07 -0.41 -0.04 2.98 2.46 1sgoA12 TYR 103 HD2 -0.01 0.06 -0.12 -0.04 7.15 7.04 1sgoA12 TYR 103 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1sgoA12 HIS 104 H 0.26 0.71 0.32 -0.55 8.41 9.15 1sgoA12 HIS 104 HA 0.03 0.17 0.81 -0.75 4.63 4.89 1sgoA12 HIS 104 HB2 -0.02 0.00 0.05 -0.04 3.26 3.24 1sgoA12 HIS 104 HB3 -0.02 -0.12 -0.05 -0.04 3.20 2.97 1sgoA12 HIS 104 HD2 -0.03 0.18 -0.14 -0.04 6.97 6.93 1sgoA12 HIS 104 HE1 -0.05 0.01 0.03 -0.04 7.75 7.69 1sgoA12 GLU 105 H 0.07 0.12 0.13 -0.55 8.60 8.37 1sgoA12 GLU 105 HA 0.06 0.21 0.39 -0.75 4.29 4.19 1sgoA12 GLU 105 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 1sgoA12 GLU 105 HB3 0.05 -0.18 0.21 -0.04 1.99 2.03 1sgoA12 GLU 105 HG2 0.04 -0.04 -0.17 -0.04 2.34 2.13 1sgoA12 GLU 105 HG3 0.03 0.08 0.03 -0.04 2.34 2.44 1sgoA12 THR 106 H 0.08 0.05 0.07 -0.55 8.28 7.92 1sgoA12 THR 106 HA 0.05 0.33 0.89 -0.75 4.39 4.90 1sgoA12 THR 106 HB 0.29 -0.07 0.16 -0.04 4.32 4.65 1sgoA12 THR 106 HG23 0.11 0.06 -0.07 -0.04 1.22 1.28 1sgoA12 VAL 107 H -0.09 0.26 0.13 -0.55 8.24 7.99 1sgoA12 VAL 107 HA -0.17 0.15 0.50 -0.75 4.13 3.86 1sgoA12 VAL 107 HB -0.18 0.06 0.06 -0.04 2.12 2.02 1sgoA12 VAL 107 HG13 -0.59 0.03 -0.03 -0.04 0.97 0.34 1sgoA12 VAL 107 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.64 1sgoA12 TYR 108 H -0.06 0.06 -0.19 -0.55 8.29 7.55 1sgoA12 TYR 108 HA -0.23 0.16 0.39 -0.75 4.56 4.13 1sgoA12 TYR 108 HB2 -0.02 -0.06 0.07 -0.04 3.06 3.01 1sgoA12 TYR 108 HB3 -0.01 0.11 -0.01 -0.04 2.98 3.03 1sgoA12 TYR 108 HD2 0.10 -0.03 0.02 -0.04 7.15 7.19 1sgoA12 TYR 108 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 1sgoA12 SER 109 H 0.10 0.04 -0.16 -0.55 8.46 7.90 1sgoA12 SER 109 HA 0.02 0.14 0.36 -0.75 4.49 4.26 1sgoA12 SER 109 HB2 0.09 -0.07 0.04 -0.04 3.95 3.96 1sgoA12 SER 109 HB3 0.07 0.09 0.12 -0.04 3.93 4.17 1sgoA12 LEU 110 H -0.11 -0.00 -1.07 -0.55 8.37 6.63 1sgoA12 LEU 110 HA -0.35 0.21 0.75 -0.75 4.35 4.21 1sgoA12 LEU 110 HB2 -0.17 0.07 -0.01 -0.04 1.64 1.48 1sgoA12 LEU 110 HB3 -0.22 -0.02 0.13 -0.04 1.64 1.49 1sgoA12 LEU 110 HG -0.34 -0.01 -0.32 -0.04 1.64 0.93 1sgoA12 LEU 110 HD13 -0.68 0.01 -0.02 -0.04 0.93 0.20 1sgoA12 LEU 110 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 1sgoA12 LEU 111 H -0.34 0.72 0.13 -0.55 8.37 8.33 1sgoA12 LEU 111 HA -0.31 0.02 0.33 -0.75 4.35 3.64 1sgoA12 LEU 111 HB2 -0.41 0.05 0.14 -0.04 1.64 1.38 1sgoA12 LEU 111 HB3 -0.95 0.05 0.06 -0.04 1.64 0.75 1sgoA12 LEU 111 HG -0.28 -0.04 0.02 -0.04 1.64 1.30 1sgoA12 LEU 111 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.69 1sgoA12 LEU 111 HD23 -0.23 0.01 -0.09 -0.04 0.89 0.54 1sgoA12 ASP 112 H -0.33 0.28 -0.51 -0.55 8.40 7.29 1sgoA12 ASP 112 HA 0.05 0.02 0.37 -0.75 4.63 4.32 1sgoA12 ASP 112 HB2 0.01 0.07 0.06 -0.04 2.71 2.80 1sgoA12 ASP 112 HB3 -0.05 0.03 -0.10 -0.04 2.70 2.53 1sgoA12 THR 113 H -0.14 0.40 -0.38 -0.55 8.28 7.62 1sgoA12 THR 113 HA -0.03 0.13 0.55 -0.75 4.39 4.29 1sgoA12 THR 113 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 1sgoA12 THR 113 HG23 -0.16 0.06 -0.05 -0.04 1.22 1.03 1sgoA12 LEU 114 H -0.17 0.16 -0.49 -0.55 8.37 7.33 1sgoA12 LEU 114 HA -0.23 0.13 0.59 -0.75 4.35 4.10 1sgoA12 LEU 114 HB2 -0.23 0.00 0.11 -0.04 1.64 1.49 1sgoA12 LEU 114 HB3 -0.38 -0.05 -0.02 -0.04 1.64 1.15 1sgoA12 LEU 114 HG -0.38 0.31 -0.17 -0.04 1.64 1.36 1sgoA12 LEU 114 HD13 -0.41 -0.04 -0.16 -0.04 0.93 0.27 1sgoA12 LEU 114 HD23 -0.89 0.01 -0.11 -0.04 0.89 -0.14 1sgoA12 SER 115 H -0.04 0.54 -0.00 -0.55 8.46 8.41 1sgoA12 SER 115 HA 0.05 0.23 0.79 -0.75 4.49 4.81 1sgoA12 SER 115 HB2 0.07 0.08 -0.16 -0.04 3.95 3.90 1sgoA12 SER 115 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 1sgoA12 PRO 116 HA 0.06 0.18 0.56 -0.51 4.44 4.73 1sgoA12 PRO 116 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1sgoA12 PRO 116 HB3 0.03 0.10 0.12 -0.04 2.02 2.22 1sgoA12 PRO 116 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 1sgoA12 PRO 116 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 1sgoA12 PRO 116 HD2 0.04 0.06 0.27 -0.04 3.68 4.01 1sgoA12 PRO 116 HD3 0.03 0.25 0.08 -0.04 3.65 3.97 1sgoA12 ALA 117 H 0.06 0.11 -0.24 -0.55 8.40 7.78 1sgoA12 ALA 117 HA 0.05 0.12 0.44 -0.75 4.34 4.19 1sgoA12 ALA 117 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1sgoA12 TYR 118 H 0.15 0.23 -0.39 -0.55 8.29 7.73 1sgoA12 TYR 118 HA -0.02 0.14 0.54 -0.75 4.56 4.46 1sgoA12 TYR 118 HB2 -0.05 -0.02 0.05 -0.04 3.06 3.00 1sgoA12 TYR 118 HB3 -0.03 0.31 0.10 -0.04 2.98 3.32 1sgoA12 TYR 118 HD2 -0.08 0.05 -0.07 -0.04 7.15 7.01 1sgoA12 TYR 118 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 1sgoA12 ARG 119 H 0.08 0.28 -0.32 -0.55 8.46 7.94 1sgoA12 ARG 119 HA -0.16 0.03 0.34 -0.75 4.34 3.80 1sgoA12 ARG 119 HB2 0.03 0.17 0.10 -0.04 1.90 2.15 1sgoA12 ARG 119 HB3 0.01 -0.03 0.10 -0.04 1.80 1.85 1sgoA12 ARG 119 HG2 0.07 -0.04 0.06 -0.04 1.67 1.72 1sgoA12 ARG 119 HG3 0.10 0.00 0.16 -0.04 1.67 1.90 1sgoA12 ARG 119 HD2 0.05 0.09 0.07 -0.04 3.22 3.39 1sgoA12 ARG 119 HD3 0.04 0.01 0.11 -0.04 3.22 3.34 1sgoA12 GLU 120 H 0.02 0.17 -0.51 -0.55 8.60 7.73 1sgoA12 GLU 120 HA 0.03 0.09 0.57 -0.75 4.29 4.23 1sgoA12 GLU 120 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1sgoA12 GLU 120 HB3 0.04 0.20 0.24 -0.04 1.99 2.42 1sgoA12 GLU 120 HG2 0.04 0.01 0.00 -0.04 2.34 2.35 1sgoA12 GLU 120 HG3 0.04 -0.01 -0.21 -0.04 2.34 2.13 1sgoA12 ALA 121 H 0.02 0.58 0.09 -0.55 8.40 8.54 1sgoA12 ALA 121 HA 0.13 0.04 0.33 -0.75 4.34 4.08 1sgoA12 ALA 121 HB3 0.07 0.03 0.09 -0.04 1.41 1.57 1sgoA12 PHE 122 H -0.02 0.55 -0.23 -0.55 8.34 8.08 1sgoA12 PHE 122 HA 0.01 0.04 0.43 -0.75 4.62 4.34 1sgoA12 PHE 122 HB2 -0.68 0.08 0.10 -0.04 3.15 2.61 1sgoA12 PHE 122 HB3 -0.27 0.04 0.08 -0.04 3.06 2.87 1sgoA12 PHE 122 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.14 1sgoA12 PHE 122 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.33 1sgoA12 PHE 122 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1sgoA12 GLY 123 H 0.10 0.37 -0.26 -0.55 8.43 8.10 1sgoA12 GLY 123 HA2 -0.04 0.00 0.42 -0.51 4.01 3.88 1sgoA12 GLY 123 HA3 0.03 0.12 0.34 -0.51 4.01 3.99 1sgoA12 ASN 124 H 0.03 0.45 -0.36 -0.55 8.53 8.11 1sgoA12 ASN 124 HA -0.00 0.01 0.43 -0.75 4.76 4.44 1sgoA12 ASN 124 HB2 0.04 0.05 0.06 -0.04 2.88 3.00 1sgoA12 ASN 124 HB3 0.08 0.19 0.15 -0.04 2.79 3.18 1sgoA12 ASN 124 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 1sgoA12 ASN 124 HD22 0.07 0.04 -0.02 -0.04 7.74 7.80 1sgoA12 ALA 125 H -0.00 0.50 -0.21 -0.55 8.40 8.15 1sgoA12 ALA 125 HA -0.11 0.01 0.39 -0.75 4.34 3.88 1sgoA12 ALA 125 HB3 -0.09 0.05 0.12 -0.04 1.41 1.45 1sgoA12 LEU 126 H -0.15 0.33 -0.35 -0.55 8.37 7.65 1sgoA12 LEU 126 HA -0.11 0.03 0.42 -0.75 4.35 3.93 1sgoA12 LEU 126 HB2 -0.10 0.21 0.20 -0.04 1.64 1.91 1sgoA12 LEU 126 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.50 1sgoA12 LEU 126 HG -0.13 -0.03 0.03 -0.04 1.64 1.47 1sgoA12 LEU 126 HD13 -0.48 0.01 -0.01 -0.04 0.93 0.40 1sgoA12 LEU 126 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1sgoA12 LEU 127 H -0.05 0.45 -0.08 -0.55 8.37 8.15 1sgoA12 LEU 127 HA -0.03 0.04 0.39 -0.75 4.35 3.99 1sgoA12 LEU 127 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1sgoA12 LEU 127 HB3 -0.02 0.00 0.11 -0.04 1.64 1.69 1sgoA12 LEU 127 HG -0.02 0.24 0.24 -0.04 1.64 2.05 1sgoA12 LEU 127 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1sgoA12 LEU 127 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1sgoA12 GLN 128 H -0.05 0.44 -0.32 -0.55 8.47 8.00 1sgoA12 GLN 128 HA -0.04 0.05 0.54 -0.75 4.36 4.17 1sgoA12 GLN 128 HB2 -0.05 0.03 0.09 -0.04 2.15 2.18 1sgoA12 GLN 128 HB3 -0.08 0.11 0.18 -0.04 2.02 2.20 1sgoA12 GLN 128 HG2 -0.08 -0.01 -0.02 -0.04 2.40 2.25 1sgoA12 GLN 128 HG3 -0.06 -0.01 -0.24 -0.04 2.39 2.04 1sgoA12 GLN 128 HE21 -0.04 -0.00 -0.05 -0.04 6.97 6.83 1sgoA12 GLN 128 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1sgoA12 ARG 129 H -0.06 0.59 -0.05 -0.55 8.46 8.38 1sgoA12 ARG 129 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1sgoA12 ARG 129 HB2 -0.05 0.11 0.10 -0.04 1.90 2.02 1sgoA12 ARG 129 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 1sgoA12 ARG 129 HG2 -0.06 -0.06 0.05 -0.04 1.67 1.55 1sgoA12 ARG 129 HG3 -0.08 0.39 0.17 -0.04 1.67 2.10 1sgoA12 ARG 129 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 1sgoA12 ARG 129 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.09 1sgoA12 LEU 130 H -0.04 0.27 -0.68 -0.55 8.37 7.37 1sgoA12 LEU 130 HA -0.02 0.04 0.42 -0.75 4.35 4.03 1sgoA12 LEU 130 HB2 -0.03 0.09 0.11 -0.04 1.64 1.78 1sgoA12 LEU 130 HB3 -0.02 0.24 0.09 -0.04 1.64 1.91 1sgoA12 LEU 130 HG -0.01 -0.04 -0.07 -0.04 1.64 1.47 1sgoA12 LEU 130 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 1sgoA12 LEU 130 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1sgoA12 GLU 131 H -0.03 0.48 -0.34 -0.55 8.60 8.17 1sgoA12 GLU 131 HA -0.01 0.05 0.47 -0.75 4.29 4.04 1sgoA12 GLU 131 HB2 -0.02 0.23 0.13 -0.04 2.09 2.39 1sgoA12 GLU 131 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 1sgoA12 GLU 131 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1sgoA12 GLU 131 HG3 -0.02 0.14 0.10 -0.04 2.34 2.52 1sgoA12 ALA 132 H -0.02 0.38 -0.49 -0.55 8.40 7.72 1sgoA12 ALA 132 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1sgoA12 ALA 132 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1sgoA12 LEU 133 H -0.02 0.35 -0.44 -0.55 8.37 7.72 1sgoA12 LEU 133 HA -0.01 0.11 0.58 -0.75 4.35 4.28 1sgoA12 LEU 133 HB2 -0.01 0.23 0.12 -0.04 1.64 1.93 1sgoA12 LEU 133 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.64 1sgoA12 LEU 133 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 1sgoA12 LEU 133 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.82 1sgoA12 LEU 133 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1sgoA12 LYS 134 H -0.01 0.18 -0.47 -0.55 8.42 7.57 1sgoA12 LYS 134 HA -0.01 0.15 0.82 -0.75 4.32 4.53 1sgoA12 LYS 134 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 1sgoA12 LYS 134 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1sgoA12 LYS 134 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1sgoA12 LYS 134 HG3 -0.01 0.12 0.03 -0.04 1.46 1.55 1sgoA12 LYS 134 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1sgoA12 LYS 134 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1sgoA12 LYS 134 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1sgoA12 LYS 134 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 1sgoA12 ARG 135 H -0.01 0.57 0.00 -0.55 8.46 8.47 1sgoA12 ARG 135 HA -0.01 0.09 0.32 -0.75 4.34 3.99 1sgoA12 ARG 135 HB2 -0.01 0.05 0.02 -0.04 1.90 1.92 1sgoA12 ARG 135 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.76 1sgoA12 ARG 135 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.46 1sgoA12 ARG 135 HG3 -0.01 0.10 0.02 -0.04 1.67 1.74 1sgoA12 ARG 135 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1sgoA12 ARG 135 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1sgoA12 ASP 136 H -0.01 0.08 -0.98 -0.55 8.40 6.94 1sgoA12 ASP 136 HA -0.01 0.08 0.36 -0.75 4.63 4.31 1sgoA12 ASP 136 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 1sgoA12 ASP 136 HB3 -0.01 0.09 0.06 -0.04 2.70 2.80 1sgoA12 GLY 137 H -0.01 0.11 -0.33 -0.55 8.43 7.65 1sgoA12 GLY 137 HA2 -0.00 0.18 0.87 -0.51 4.01 4.55 1sgoA12 GLY 137 HA3 -0.00 -0.05 0.31 -0.51 4.01 3.76 1sgoA12 GLN 138 H -0.00 0.23 0.15 -0.55 8.47 8.30 1sgoA12 GLN 138 HA -0.01 0.18 0.53 -0.75 4.36 4.31 1sgoA12 GLN 138 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1sgoA12 GLN 138 HB3 -0.00 0.12 -0.12 -0.04 2.02 1.98 1sgoA12 GLN 138 HG2 -0.00 -0.06 -0.06 -0.04 2.40 2.23 1sgoA12 GLN 138 HG3 -0.00 -0.02 -0.15 -0.04 2.39 2.18 1sgoA12 GLN 138 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 1sgoA12 GLN 138 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1sgoA12 SER 139 H -0.00 0.22 0.04 -0.55 8.46 8.17 1sgoA12 SER 139 HA -0.01 0.29 0.76 -0.75 4.49 4.78 1sgoA12 SER 139 HB2 -0.01 0.03 -0.10 -0.04 3.95 3.84 1sgoA12 SER 139 HB3 -0.01 0.00 0.06 -0.04 3.93 3.95