============================================================================= 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 40.282 -1.338 6.091 -99.200 -91.000 PHE 25 1.000 25.541 -7.014 -1.966 -99.200 -91.000 PHE 46 1.000 -13.173 11.451 -9.782 -99.200 -91.000 PHE 52 1.000 -2.102 10.207 4.835 -99.200 -91.000 TYR 65 0.840 3.109 -2.913 5.280 -99.200 -91.000 TYR 76 0.840 -10.272 -4.453 0.930 -99.200 -91.000 TYR 90 0.840 -9.647 -8.076 7.980 -99.200 -91.000 PHE 92 1.000 -8.725 3.519 7.377 -99.200 -91.000 HIS 98 0.900 -7.467 -13.760 11.949 -99.200 -91.000 TYR 103 0.840 1.564 -11.779 -4.779 -99.200 -91.000 HIS 104 0.900 -5.085 -8.147 -9.326 -99.200 -91.000 TYR 108 0.840 -4.444 2.879 -12.658 -99.200 -91.000 TYR 118 0.840 -10.609 1.196 -11.761 -99.200 -91.000 PHE 122 1.000 -9.280 6.291 -12.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgoA13 MET 1 HA 0.00 -0.10 0.18 -0.75 4.52 3.85 1sgoA13 MET 1 HB2 0.00 0.01 0.12 -0.04 2.15 2.23 1sgoA13 MET 1 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1sgoA13 MET 1 HG2 -0.00 -0.02 0.03 -0.04 2.63 2.60 1sgoA13 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.54 1sgoA13 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1sgoA13 GLU 2 H 0.00 0.07 0.04 -0.55 8.60 8.16 1sgoA13 GLU 2 HA 0.00 -0.04 0.37 -0.75 4.29 3.87 1sgoA13 GLU 2 HB2 0.00 0.17 -0.22 -0.04 2.09 1.99 1sgoA13 GLU 2 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1sgoA13 GLU 2 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.25 1sgoA13 GLU 2 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1sgoA13 THR 3 H 0.00 0.20 0.09 -0.55 8.28 8.03 1sgoA13 THR 3 HA 0.00 0.12 0.61 -0.75 4.39 4.37 1sgoA13 THR 3 HB 0.00 0.04 -0.11 -0.04 4.32 4.21 1sgoA13 THR 3 HG23 0.00 -0.06 0.02 -0.04 1.22 1.14 1sgoA13 ASP 4 H 0.00 0.14 0.11 -0.55 8.40 8.11 1sgoA13 ASP 4 HA 0.00 0.14 0.48 -0.75 4.63 4.50 1sgoA13 ASP 4 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 1sgoA13 ASP 4 HB3 0.00 0.01 0.06 -0.04 2.70 2.74 1sgoA13 CYS 5 H 0.00 0.02 -0.05 -0.55 8.50 7.93 1sgoA13 CYS 5 HA 0.00 0.09 0.57 -0.75 4.58 4.49 1sgoA13 CYS 5 HB2 0.00 0.04 0.01 -0.04 2.97 2.98 1sgoA13 CYS 5 HB3 0.00 -0.00 0.05 -0.04 2.97 2.98 1sgoA13 ASN 6 H 0.01 0.26 0.15 -0.55 8.53 8.40 1sgoA13 ASN 6 HA 0.00 0.23 0.88 -0.75 4.76 5.12 1sgoA13 ASN 6 HB2 0.00 -0.00 0.08 -0.04 2.88 2.93 1sgoA13 ASN 6 HB3 0.00 0.01 -0.08 -0.04 2.79 2.68 1sgoA13 ASN 6 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.91 1sgoA13 ASN 6 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 1sgoA13 PRO 7 HA 0.01 0.01 0.51 -0.51 4.44 4.46 1sgoA13 PRO 7 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1sgoA13 PRO 7 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 1sgoA13 PRO 7 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 1sgoA13 PRO 7 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 1sgoA13 PRO 7 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 1sgoA13 PRO 7 HD3 0.00 0.30 0.07 -0.04 3.65 3.98 1sgoA13 MET 8 H 0.01 0.12 0.20 -0.55 8.47 8.25 1sgoA13 MET 8 HA 0.00 0.12 0.67 -0.75 4.52 4.56 1sgoA13 MET 8 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 1sgoA13 MET 8 HB3 0.01 -0.00 -0.05 -0.04 2.03 1.94 1sgoA13 MET 8 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1sgoA13 MET 8 HG3 0.01 0.15 0.04 -0.04 2.56 2.71 1sgoA13 MET 8 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1sgoA13 GLU 9 H -0.00 0.19 0.15 -0.55 8.60 8.40 1sgoA13 GLU 9 HA 0.00 0.17 0.91 -0.75 4.29 4.61 1sgoA13 GLU 9 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 1sgoA13 GLU 9 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.93 1sgoA13 GLU 9 HG2 0.00 0.04 -0.24 -0.04 2.34 2.09 1sgoA13 GLU 9 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.26 1sgoA13 LEU 10 H 0.00 0.31 0.16 -0.55 8.37 8.30 1sgoA13 LEU 10 HA -0.00 0.10 0.86 -0.75 4.35 4.55 1sgoA13 LEU 10 HB2 0.01 -0.12 -0.01 -0.04 1.64 1.47 1sgoA13 LEU 10 HB3 0.00 0.05 -0.16 -0.04 1.64 1.49 1sgoA13 LEU 10 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 1sgoA13 LEU 10 HD13 0.01 0.06 -0.10 -0.04 0.93 0.86 1sgoA13 LEU 10 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1sgoA13 SER 11 H -0.00 0.08 0.12 -0.55 8.46 8.11 1sgoA13 SER 11 HA 0.00 0.29 0.96 -0.75 4.49 4.99 1sgoA13 SER 11 HB2 0.00 0.06 0.05 -0.04 3.95 4.03 1sgoA13 SER 11 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 1sgoA13 SER 12 H 0.00 0.11 0.15 -0.55 8.46 8.17 1sgoA13 SER 12 HA 0.01 0.22 0.56 -0.75 4.49 4.53 1sgoA13 SER 12 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 1sgoA13 SER 12 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 1sgoA13 MET 13 H 0.01 -0.03 -0.50 -0.55 8.47 7.40 1sgoA13 MET 13 HA 0.03 0.14 0.59 -0.75 4.52 4.52 1sgoA13 MET 13 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 1sgoA13 MET 13 HB3 0.01 -0.02 0.09 -0.04 2.03 2.07 1sgoA13 MET 13 HG2 0.07 0.03 -0.16 -0.04 2.63 2.53 1sgoA13 MET 13 HG3 0.01 0.04 -0.04 -0.04 2.56 2.53 1sgoA13 MET 13 HE3 -0.02 0.00 -0.08 -0.04 2.10 1.96 1sgoA13 SER 14 H 0.03 0.47 0.16 -0.55 8.46 8.57 1sgoA13 SER 14 HA 0.03 0.17 0.66 -0.75 4.49 4.59 1sgoA13 SER 14 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1sgoA13 SER 14 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1sgoA13 GLY 15 H 0.09 0.19 0.08 -0.55 8.43 8.24 1sgoA13 GLY 15 HA2 0.18 0.10 0.24 -0.51 4.01 4.02 1sgoA13 GLY 15 HA3 0.05 0.06 0.39 -0.51 4.01 4.00 1sgoA13 PHE 16 H -0.08 0.02 0.15 -0.55 8.34 7.89 1sgoA13 PHE 16 HA -0.00 0.11 0.46 -0.75 4.62 4.43 1sgoA13 PHE 16 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1sgoA13 PHE 16 HB3 -0.00 0.23 0.06 -0.04 3.06 3.30 1sgoA13 PHE 16 HD2 -0.00 -0.04 -0.28 -0.04 7.28 6.91 1sgoA13 PHE 16 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.32 1sgoA13 PHE 16 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 1sgoA13 GLU 17 H -0.77 0.08 0.15 -0.55 8.60 7.52 1sgoA13 GLU 17 HA -0.25 0.20 0.65 -0.75 4.29 4.13 1sgoA13 GLU 17 HB2 -0.43 0.02 0.13 -0.04 2.09 1.77 1sgoA13 GLU 17 HB3 -0.27 0.06 0.20 -0.04 1.99 1.93 1sgoA13 GLU 17 HG2 -0.53 0.05 0.00 -0.04 2.34 1.83 1sgoA13 GLU 17 HG3 -2.13 -0.08 0.02 -0.04 2.34 0.11 1sgoA13 GLU 18 H -0.09 0.16 -0.94 -0.55 8.60 7.19 1sgoA13 GLU 18 HA -0.07 0.09 0.26 -0.75 4.29 3.82 1sgoA13 GLU 18 HB2 -0.03 0.06 -0.05 -0.04 2.09 2.03 1sgoA13 GLU 18 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.95 1sgoA13 GLU 18 HG2 -0.01 -0.09 -0.15 -0.04 2.34 2.04 1sgoA13 GLU 18 HG3 -0.01 0.07 -0.11 -0.04 2.34 2.25 1sgoA13 GLY 19 H -0.04 0.16 -0.16 -0.55 8.43 7.84 1sgoA13 GLY 19 HA2 -0.03 0.09 0.22 -0.51 4.01 3.78 1sgoA13 GLY 19 HA3 -0.03 0.21 0.95 -0.51 4.01 4.62 1sgoA13 SER 20 H -0.01 0.22 0.11 -0.55 8.46 8.23 1sgoA13 SER 20 HA 0.00 0.22 0.59 -0.75 4.49 4.55 1sgoA13 SER 20 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1sgoA13 SER 20 HB3 0.00 0.05 0.11 -0.04 3.93 4.06 1sgoA13 GLU 21 H -0.01 0.07 -0.58 -0.55 8.60 7.54 1sgoA13 GLU 21 HA -0.01 0.07 0.21 -0.75 4.29 3.81 1sgoA13 GLU 21 HB2 -0.02 -0.00 -0.10 -0.04 2.09 1.92 1sgoA13 GLU 21 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.94 1sgoA13 GLU 21 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.29 1sgoA13 GLU 21 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.15 1sgoA13 LEU 22 H -0.01 0.11 -0.42 -0.55 8.37 7.51 1sgoA13 LEU 22 HA -0.01 0.07 0.62 -0.75 4.35 4.27 1sgoA13 LEU 22 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1sgoA13 LEU 22 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.53 1sgoA13 LEU 22 HG -0.07 0.01 -0.04 -0.04 1.64 1.50 1sgoA13 LEU 22 HD13 -0.13 0.02 -0.12 -0.04 0.93 0.66 1sgoA13 LEU 22 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 1sgoA13 ASN 23 H 0.03 0.10 0.15 -0.55 8.53 8.26 1sgoA13 ASN 23 HA 0.04 0.18 0.80 -0.75 4.76 5.03 1sgoA13 ASN 23 HB2 0.02 0.17 -0.15 -0.04 2.88 2.88 1sgoA13 ASN 23 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1sgoA13 ASN 23 HD21 0.02 -0.02 -0.23 -0.04 7.03 6.76 1sgoA13 ASN 23 HD22 0.02 -0.00 -0.06 -0.04 7.74 7.66 1sgoA13 GLY 24 H 0.05 0.08 0.12 -0.55 8.43 8.14 1sgoA13 GLY 24 HA2 0.06 0.17 0.68 -0.51 4.01 4.41 1sgoA13 GLY 24 HA3 0.06 0.07 0.37 -0.51 4.01 3.99 1sgoA13 PHE 25 H 0.12 0.22 -0.25 -0.55 8.34 7.88 1sgoA13 PHE 25 HA 0.00 0.17 0.58 -0.75 4.62 4.62 1sgoA13 PHE 25 HB2 0.00 0.09 -0.36 -0.04 3.15 2.84 1sgoA13 PHE 25 HB3 0.00 -0.14 -0.09 -0.04 3.06 2.79 1sgoA13 PHE 25 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 1sgoA13 PHE 25 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1sgoA13 PHE 25 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26 1sgoA13 GLU 26 H 0.14 0.09 0.00 -0.55 8.60 8.28 1sgoA13 GLU 26 HA -0.17 0.27 0.99 -0.75 4.29 4.63 1sgoA13 GLU 26 HB2 0.04 -0.04 0.12 -0.04 2.09 2.16 1sgoA13 GLU 26 HB3 -0.05 0.04 0.03 -0.04 1.99 1.96 1sgoA13 GLU 26 HG2 -0.37 0.09 -0.11 -0.04 2.34 1.90 1sgoA13 GLU 26 HG3 -0.02 -0.06 -0.17 -0.04 2.34 2.05 1sgoA13 GLY 27 H 0.04 0.10 0.09 -0.55 8.43 8.12 1sgoA13 GLY 27 HA2 0.00 0.10 0.63 -0.51 4.01 4.23 1sgoA13 GLY 27 HA3 0.02 0.08 0.45 -0.51 4.01 4.06 1sgoA13 THR 28 H -0.01 0.60 -0.34 -0.55 8.28 7.98 1sgoA13 THR 28 HA 0.01 0.23 0.67 -0.75 4.39 4.54 1sgoA13 THR 28 HB 0.00 0.02 -0.09 -0.04 4.32 4.21 1sgoA13 THR 28 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1sgoA13 ASP 29 H -0.01 0.12 0.04 -0.55 8.40 8.01 1sgoA13 ASP 29 HA -0.02 0.03 0.42 -0.75 4.63 4.31 1sgoA13 ASP 29 HB2 -0.03 0.10 0.16 -0.04 2.71 2.90 1sgoA13 ASP 29 HB3 -0.02 0.02 0.15 -0.04 2.70 2.81 1sgoA13 MET 30 H -0.01 0.15 0.26 -0.55 8.47 8.32 1sgoA13 MET 30 HA -0.01 0.21 0.75 -0.75 4.52 4.72 1sgoA13 MET 30 HB2 -0.00 0.09 0.01 -0.04 2.15 2.20 1sgoA13 MET 30 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1sgoA13 MET 30 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.60 1sgoA13 MET 30 HG3 -0.00 -0.06 -0.02 -0.04 2.56 2.43 1sgoA13 MET 30 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1sgoA13 LYS 31 H -0.02 0.02 0.01 -0.55 8.42 7.88 1sgoA13 LYS 31 HA -0.01 0.13 0.37 -0.75 4.32 4.04 1sgoA13 LYS 31 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.78 1sgoA13 LYS 31 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 1sgoA13 LYS 31 HG2 -0.02 -0.08 0.15 -0.04 1.46 1.46 1sgoA13 LYS 31 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.47 1sgoA13 LYS 31 HD2 -0.03 0.02 0.04 -0.04 1.69 1.67 1sgoA13 LYS 31 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 1sgoA13 LYS 31 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 1sgoA13 LYS 31 HE3 -0.04 -0.04 0.05 -0.04 2.99 2.93 1sgoA13 ASP 32 H -0.01 0.32 0.19 -0.55 8.40 8.35 1sgoA13 ASP 32 HA -0.02 0.19 1.02 -0.75 4.63 5.06 1sgoA13 ASP 32 HB2 -0.01 0.08 0.25 -0.04 2.71 2.99 1sgoA13 ASP 32 HB3 -0.01 -0.17 0.17 -0.04 2.70 2.65 1sgoA13 MET 33 H -0.03 0.84 0.02 -0.55 8.47 8.75 1sgoA13 MET 33 HA -0.03 0.01 0.36 -0.75 4.52 4.11 1sgoA13 MET 33 HB2 -0.04 0.19 -0.03 -0.04 2.15 2.22 1sgoA13 MET 33 HB3 -0.05 0.02 -0.40 -0.04 2.03 1.55 1sgoA13 MET 33 HG2 -0.06 -0.04 -0.18 -0.04 2.63 2.31 1sgoA13 MET 33 HG3 -0.04 -0.07 -0.11 -0.04 2.56 2.30 1sgoA13 MET 33 HE3 -0.05 -0.03 -0.02 -0.04 2.10 1.97 1sgoA13 ARG 34 H -0.03 0.16 -0.22 -0.55 8.46 7.81 1sgoA13 ARG 34 HA -0.04 0.09 0.50 -0.75 4.34 4.14 1sgoA13 ARG 34 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 1sgoA13 ARG 34 HB3 -0.02 0.17 0.18 -0.04 1.80 2.09 1sgoA13 ARG 34 HG2 -0.02 -0.10 0.09 -0.04 1.67 1.60 1sgoA13 ARG 34 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.56 1sgoA13 ARG 34 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1sgoA13 ARG 34 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 1sgoA13 LEU 35 H -0.02 0.24 -0.46 -0.55 8.37 7.58 1sgoA13 LEU 35 HA -0.02 0.11 0.52 -0.75 4.35 4.21 1sgoA13 LEU 35 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 1sgoA13 LEU 35 HB3 -0.01 0.24 0.25 -0.04 1.64 2.07 1sgoA13 LEU 35 HG -0.01 -0.06 -0.15 -0.04 1.64 1.38 1sgoA13 LEU 35 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1sgoA13 LEU 35 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1sgoA13 GLU 36 H -0.02 0.45 0.06 -0.55 8.60 8.55 1sgoA13 GLU 36 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1sgoA13 GLU 36 HB2 -0.03 0.07 0.08 -0.04 2.09 2.16 1sgoA13 GLU 36 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1sgoA13 GLU 36 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1sgoA13 GLU 36 HG3 -0.02 0.11 0.01 -0.04 2.34 2.40 1sgoA13 ALA 37 H -0.04 0.32 -0.68 -0.55 8.40 7.46 1sgoA13 ALA 37 HA -0.04 0.02 0.36 -0.75 4.34 3.92 1sgoA13 ALA 37 HB3 -0.06 0.05 0.02 -0.04 1.41 1.39 1sgoA13 GLU 38 H -0.04 0.40 -0.13 -0.55 8.60 8.28 1sgoA13 GLU 38 HA -0.05 -0.01 0.34 -0.75 4.29 3.82 1sgoA13 GLU 38 HB2 -0.05 0.08 0.19 -0.04 2.09 2.27 1sgoA13 GLU 38 HB3 -0.02 0.09 0.18 -0.04 1.99 2.20 1sgoA13 GLU 38 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 1sgoA13 GLU 38 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1sgoA13 ALA 39 H -0.01 0.49 -0.31 -0.55 8.40 8.03 1sgoA13 ALA 39 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1sgoA13 ALA 39 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1sgoA13 VAL 40 H -0.01 0.45 -0.18 -0.55 8.24 7.96 1sgoA13 VAL 40 HA 0.00 -0.01 0.40 -0.75 4.13 3.77 1sgoA13 VAL 40 HB -0.03 0.14 0.14 -0.04 2.12 2.33 1sgoA13 VAL 40 HG13 -0.07 -0.03 -0.11 -0.04 0.97 0.72 1sgoA13 VAL 40 HG23 -0.04 0.07 0.08 -0.04 0.95 1.01 1sgoA13 VAL 41 H 0.00 0.64 -0.23 -0.55 8.24 8.10 1sgoA13 VAL 41 HA 0.04 -0.04 0.21 -0.75 4.13 3.59 1sgoA13 VAL 41 HB 0.01 0.19 0.06 -0.04 2.12 2.35 1sgoA13 VAL 41 HG13 0.10 -0.04 -0.25 -0.04 0.97 0.74 1sgoA13 VAL 41 HG23 -0.04 0.03 -0.16 -0.04 0.95 0.74 1sgoA13 ASN 42 H 0.04 0.34 -0.50 -0.55 8.53 7.87 1sgoA13 ASN 42 HA 0.07 0.12 0.57 -0.75 4.76 4.77 1sgoA13 ASN 42 HB2 0.05 0.11 0.12 -0.04 2.88 3.11 1sgoA13 ASN 42 HB3 0.05 -0.03 0.06 -0.04 2.79 2.83 1sgoA13 ASN 42 HD21 0.04 -0.03 -0.00 -0.04 7.03 6.99 1sgoA13 ASN 42 HD22 0.05 -0.06 -0.01 -0.04 7.74 7.67 1sgoA13 ASP 43 H 0.07 0.26 -0.20 -0.55 8.40 7.99 1sgoA13 ASP 43 HA 0.12 0.12 0.49 -0.75 4.63 4.60 1sgoA13 ASP 43 HB2 0.10 0.06 0.07 -0.04 2.71 2.90 1sgoA13 ASP 43 HB3 0.09 -0.05 0.21 -0.04 2.70 2.91 1sgoA13 VAL 44 H 0.11 0.64 0.09 -0.55 8.24 8.53 1sgoA13 VAL 44 HA 0.44 0.12 0.40 -0.75 4.13 4.34 1sgoA13 VAL 44 HB 0.22 -0.04 0.08 -0.04 2.12 2.34 1sgoA13 VAL 44 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1sgoA13 VAL 44 HG23 0.05 0.09 -0.15 -0.04 0.95 0.90 1sgoA13 LEU 45 H 0.13 0.21 -0.82 -0.55 8.37 7.34 1sgoA13 LEU 45 HA 0.10 -0.00 0.24 -0.75 4.35 3.93 1sgoA13 LEU 45 HB2 0.09 0.47 0.13 -0.04 1.64 2.29 1sgoA13 LEU 45 HB3 0.10 0.08 -0.06 -0.04 1.64 1.71 1sgoA13 LEU 45 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 1sgoA13 LEU 45 HD13 0.07 -0.00 -0.10 -0.04 0.93 0.86 1sgoA13 LEU 45 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 1sgoA13 PHE 46 H 0.18 0.23 -0.46 -0.55 8.34 7.73 1sgoA13 PHE 46 HA -0.05 0.14 0.36 -0.75 4.62 4.31 1sgoA13 PHE 46 HB2 -0.11 0.05 0.06 -0.04 3.15 3.11 1sgoA13 PHE 46 HB3 -0.35 -0.02 -0.02 -0.04 3.06 2.63 1sgoA13 PHE 46 HD2 -0.27 -0.03 -0.10 -0.04 7.28 6.84 1sgoA13 PHE 46 HE2 -0.11 0.09 0.06 -0.04 7.38 7.38 1sgoA13 PHE 46 HZ -0.07 -0.02 0.03 -0.04 7.32 7.21 1sgoA13 ALA 47 H 0.10 0.34 -0.60 -0.55 8.40 7.70 1sgoA13 ALA 47 HA -0.05 0.13 0.70 -0.75 4.34 4.37 1sgoA13 ALA 47 HB3 0.35 -0.02 0.07 -0.04 1.41 1.77 1sgoA13 VAL 48 H 0.05 0.30 -0.30 -0.55 8.24 7.73 1sgoA13 VAL 48 HA 0.06 -0.05 0.91 -0.75 4.13 4.30 1sgoA13 VAL 48 HB 0.09 0.18 0.15 -0.04 2.12 2.50 1sgoA13 VAL 48 HG13 0.12 -0.05 -0.19 -0.04 0.97 0.81 1sgoA13 VAL 48 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 1sgoA13 ASN 49 H 0.07 0.46 0.15 -0.55 8.53 8.66 1sgoA13 ASN 49 HA 0.01 0.15 0.72 -0.75 4.76 4.88 1sgoA13 ASN 49 HB2 0.03 -0.02 -0.02 -0.04 2.88 2.83 1sgoA13 ASN 49 HB3 0.06 -0.03 0.09 -0.04 2.79 2.87 1sgoA13 ASN 49 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 1sgoA13 ASN 49 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1sgoA13 ASN 50 H 0.09 0.38 0.29 -0.55 8.53 8.75 1sgoA13 ASN 50 HA 0.05 0.24 0.76 -0.75 4.76 5.06 1sgoA13 ASN 50 HB2 0.14 -0.07 -0.00 -0.04 2.88 2.91 1sgoA13 ASN 50 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 1sgoA13 ASN 50 HD21 0.09 -0.07 -0.15 -0.04 7.03 6.86 1sgoA13 ASN 50 HD22 0.05 0.04 -0.13 -0.04 7.74 7.66 1sgoA13 MET 51 H 0.07 0.29 0.13 -0.55 8.47 8.41 1sgoA13 MET 51 HA 0.12 0.15 0.63 -0.75 4.52 4.67 1sgoA13 MET 51 HB2 0.10 0.07 -0.23 -0.04 2.15 2.06 1sgoA13 MET 51 HB3 0.09 0.11 -0.01 -0.04 2.03 2.18 1sgoA13 MET 51 HG2 0.07 -0.02 -0.16 -0.04 2.63 2.48 1sgoA13 MET 51 HG3 0.10 -0.07 0.04 -0.04 2.56 2.59 1sgoA13 MET 51 HE3 0.03 -0.03 -0.20 -0.04 2.10 1.87 1sgoA13 PHE 52 H 0.11 0.74 0.31 -0.55 8.34 8.95 1sgoA13 PHE 52 HA -0.02 0.09 0.50 -0.75 4.62 4.43 1sgoA13 PHE 52 HB2 -0.07 0.10 -0.14 -0.04 3.15 3.00 1sgoA13 PHE 52 HB3 -0.13 -0.04 -0.05 -0.04 3.06 2.80 1sgoA13 PHE 52 HD2 -0.05 0.02 0.04 -0.04 7.28 7.25 1sgoA13 PHE 52 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1sgoA13 PHE 52 HZ -0.02 -0.01 0.02 -0.04 7.32 7.26 1sgoA13 VAL 53 H -1.04 0.16 0.14 -0.55 8.24 6.95 1sgoA13 VAL 53 HA -0.17 -0.03 0.68 -0.75 4.13 3.85 1sgoA13 VAL 53 HB -0.31 -0.04 0.09 -0.04 2.12 1.82 1sgoA13 VAL 53 HG13 -0.75 0.02 0.04 -0.04 0.97 0.24 1sgoA13 VAL 53 HG23 -0.13 0.07 0.05 -0.04 0.95 0.90 1sgoA13 SER 54 H -0.03 0.52 0.34 -0.55 8.46 8.74 1sgoA13 SER 54 HA 0.02 0.09 0.35 -0.75 4.49 4.19 1sgoA13 SER 54 HB2 0.07 0.03 -0.10 -0.04 3.95 3.91 1sgoA13 SER 54 HB3 0.04 -0.15 0.02 -0.04 3.93 3.80 1sgoA13 LYS 55 H 0.02 -0.02 0.16 -0.55 8.42 8.02 1sgoA13 LYS 55 HA 0.01 0.27 0.82 -0.75 4.32 4.67 1sgoA13 LYS 55 HB2 0.08 0.08 -0.09 -0.04 1.87 1.90 1sgoA13 LYS 55 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 1sgoA13 LYS 55 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1sgoA13 LYS 55 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1sgoA13 LYS 55 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1sgoA13 LYS 55 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1sgoA13 LYS 55 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1sgoA13 LYS 55 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 1sgoA13 SER 56 H -0.00 -0.11 0.09 -0.55 8.46 7.89 1sgoA13 SER 56 HA -0.02 0.29 0.77 -0.75 4.49 4.78 1sgoA13 SER 56 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.03 1sgoA13 SER 56 HB3 -0.03 0.07 0.21 -0.04 3.93 4.14 1sgoA13 LEU 57 H -0.04 0.04 -0.56 -0.55 8.37 7.27 1sgoA13 LEU 57 HA -0.21 0.28 0.79 -0.75 4.35 4.46 1sgoA13 LEU 57 HB2 -0.02 0.00 -0.11 -0.04 1.64 1.47 1sgoA13 LEU 57 HB3 -0.35 -0.24 0.16 -0.04 1.64 1.17 1sgoA13 LEU 57 HG -0.37 -0.03 -0.10 -0.04 1.64 1.10 1sgoA13 LEU 57 HD13 -0.70 0.06 -0.12 -0.04 0.93 0.14 1sgoA13 LEU 57 HD23 -0.07 -0.01 -0.26 -0.04 0.89 0.50 1sgoA13 ARG 58 H 0.02 0.17 0.08 -0.55 8.46 8.17 1sgoA13 ARG 58 HA 0.03 0.21 0.74 -0.75 4.34 4.56 1sgoA13 ARG 58 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 1sgoA13 ARG 58 HB3 0.02 0.13 -0.08 -0.04 1.80 1.83 1sgoA13 ARG 58 HG2 0.15 -0.03 0.02 -0.04 1.67 1.77 1sgoA13 ARG 58 HG3 0.23 -0.06 -0.04 -0.04 1.67 1.77 1sgoA13 ARG 58 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 1sgoA13 ARG 58 HD3 0.04 0.06 -0.04 -0.04 3.22 3.24 1sgoA13 CYS 59 H 0.03 0.23 0.01 -0.55 8.50 8.23 1sgoA13 CYS 59 HA 0.04 0.38 0.81 -0.75 4.58 5.06 1sgoA13 CYS 59 HB2 0.01 0.05 0.13 -0.04 2.97 3.11 1sgoA13 CYS 59 HB3 -0.01 -0.03 0.24 -0.04 2.97 3.14 1sgoA13 ALA 60 H 0.02 0.15 -0.21 -0.55 8.40 7.82 1sgoA13 ALA 60 HA -0.00 0.15 0.52 -0.75 4.34 4.25 1sgoA13 ALA 60 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1sgoA13 ASP 61 H -0.01 0.45 0.24 -0.55 8.40 8.53 1sgoA13 ASP 61 HA -0.02 -0.06 0.52 -0.75 4.63 4.31 1sgoA13 ASP 61 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1sgoA13 ASP 61 HB3 -0.02 0.11 0.08 -0.04 2.70 2.83 1sgoA13 ASP 62 H -0.03 0.65 0.63 -0.55 8.40 9.10 1sgoA13 ASP 62 HA -0.04 0.04 0.41 -0.75 4.63 4.28 1sgoA13 ASP 62 HB2 -0.04 -0.01 0.17 -0.04 2.71 2.79 1sgoA13 ASP 62 HB3 -0.04 0.08 0.17 -0.04 2.70 2.87 1sgoA13 VAL 63 H -0.03 0.13 -0.56 -0.55 8.24 7.23 1sgoA13 VAL 63 HA -0.12 0.37 0.95 -0.75 4.13 4.58 1sgoA13 VAL 63 HB -0.06 0.01 -0.17 -0.04 2.12 1.87 1sgoA13 VAL 63 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 1sgoA13 VAL 63 HG23 -0.21 0.02 -0.08 -0.04 0.95 0.64 1sgoA13 ALA 64 H -0.19 0.53 0.13 -0.55 8.40 8.32 1sgoA13 ALA 64 HA 0.00 0.07 0.44 -0.75 4.34 4.10 1sgoA13 ALA 64 HB3 -0.05 0.02 -0.13 -0.04 1.41 1.20 1sgoA13 TYR 65 H 0.23 0.18 0.08 -0.55 8.29 8.22 1sgoA13 TYR 65 HA -0.01 0.37 1.03 -0.75 4.56 5.20 1sgoA13 TYR 65 HB2 -0.01 -0.11 0.06 -0.04 3.06 2.96 1sgoA13 TYR 65 HB3 0.01 0.01 -0.05 -0.04 2.98 2.91 1sgoA13 TYR 65 HD2 -0.00 0.08 -0.09 -0.04 7.15 7.09 1sgoA13 TYR 65 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 1sgoA13 ILE 66 H 0.09 0.72 0.41 -0.55 8.25 8.92 1sgoA13 ILE 66 HA 0.01 0.01 1.07 -0.75 4.18 4.52 1sgoA13 ILE 66 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 1sgoA13 ILE 66 HG12 -0.04 0.01 -0.20 -0.04 1.49 1.21 1sgoA13 ILE 66 HG13 -0.03 0.06 -0.32 -0.04 1.21 0.88 1sgoA13 ILE 66 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 1sgoA13 ILE 66 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 1sgoA13 ASN 67 H 0.05 0.60 0.29 -0.55 8.53 8.92 1sgoA13 ASN 67 HA 0.24 0.20 1.01 -0.75 4.76 5.46 1sgoA13 ASN 67 HB2 -0.00 0.15 0.12 -0.04 2.88 3.11 1sgoA13 ASN 67 HB3 0.28 0.02 -0.05 -0.04 2.79 3.00 1sgoA13 ASN 67 HD21 -0.04 0.17 -0.08 -0.04 7.03 7.03 1sgoA13 ASN 67 HD22 0.09 -0.13 -0.03 -0.04 7.74 7.63 1sgoA13 VAL 68 H 0.25 0.75 0.33 -0.55 8.24 9.01 1sgoA13 VAL 68 HA 0.18 0.17 1.05 -0.75 4.13 4.77 1sgoA13 VAL 68 HB 0.12 -0.04 -0.12 -0.04 2.12 2.04 1sgoA13 VAL 68 HG13 0.21 0.02 -0.00 -0.04 0.97 1.17 1sgoA13 VAL 68 HG23 0.13 0.01 -0.14 -0.04 0.95 0.91 1sgoA13 GLU 69 H 0.19 0.75 0.25 -0.55 8.60 9.24 1sgoA13 GLU 69 HA 0.13 0.16 0.94 -0.75 4.29 4.78 1sgoA13 GLU 69 HB2 0.39 -0.03 -0.12 -0.04 2.09 2.28 1sgoA13 GLU 69 HB3 0.19 -0.10 0.22 -0.04 1.99 2.26 1sgoA13 GLU 69 HG2 0.08 0.08 -0.16 -0.04 2.34 2.31 1sgoA13 GLU 69 HG3 0.04 0.01 -0.18 -0.04 2.34 2.17 1sgoA13 THR 70 H 0.15 0.49 0.10 -0.55 8.28 8.48 1sgoA13 THR 70 HA 0.12 0.08 0.42 -0.75 4.39 4.25 1sgoA13 THR 70 HB 0.12 -0.07 0.07 -0.04 4.32 4.41 1sgoA13 THR 70 HG23 0.22 0.03 -0.03 -0.04 1.22 1.40 1sgoA13 LYS 71 H 0.08 0.26 0.25 -0.55 8.42 8.46 1sgoA13 LYS 71 HA 0.03 0.15 0.45 -0.75 4.32 4.20 1sgoA13 LYS 71 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 1sgoA13 LYS 71 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 1sgoA13 LYS 71 HG2 -0.01 0.05 -0.21 -0.04 1.46 1.25 1sgoA13 LYS 71 HG3 0.02 0.06 -0.08 -0.04 1.46 1.42 1sgoA13 LYS 71 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 1sgoA13 LYS 71 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.49 1sgoA13 LYS 71 HE2 -0.12 0.02 -0.14 -0.04 2.99 2.70 1sgoA13 LYS 71 HE3 -0.13 0.06 -0.38 -0.04 2.99 2.51 1sgoA13 GLU 72 H 0.07 0.05 -0.19 -0.55 8.60 7.98 1sgoA13 GLU 72 HA 0.03 0.15 0.56 -0.75 4.29 4.28 1sgoA13 GLU 72 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 1sgoA13 GLU 72 HB3 0.05 0.04 0.16 -0.04 1.99 2.19 1sgoA13 GLU 72 HG2 0.05 -0.17 0.12 -0.04 2.34 2.30 1sgoA13 GLU 72 HG3 0.05 0.11 0.13 -0.04 2.34 2.59 1sgoA13 ARG 73 H 0.04 0.30 -0.85 -0.55 8.46 7.39 1sgoA13 ARG 73 HA 0.01 0.06 0.18 -0.75 4.34 3.84 1sgoA13 ARG 73 HB2 -0.00 0.21 -0.21 -0.04 1.90 1.85 1sgoA13 ARG 73 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.82 1sgoA13 ARG 73 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1sgoA13 ARG 73 HG3 0.01 0.19 -0.21 -0.04 1.67 1.63 1sgoA13 ARG 73 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1sgoA13 ARG 73 HD3 0.00 0.02 -0.12 -0.04 3.22 3.08 1sgoA13 ASN 74 H 0.02 -0.04 -0.54 -0.55 8.53 7.43 1sgoA13 ASN 74 HA -0.15 0.19 0.95 -0.75 4.76 4.99 1sgoA13 ASN 74 HB2 0.06 -0.06 0.04 -0.04 2.88 2.88 1sgoA13 ASN 74 HB3 -0.38 0.05 -0.02 -0.04 2.79 2.40 1sgoA13 ASN 74 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 1sgoA13 ASN 74 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1sgoA13 ARG 75 H -0.28 0.22 0.15 -0.55 8.46 7.99 1sgoA13 ARG 75 HA -0.09 0.17 0.91 -0.75 4.34 4.58 1sgoA13 ARG 75 HB2 -0.36 0.11 0.00 -0.04 1.90 1.62 1sgoA13 ARG 75 HB3 -0.45 -0.06 -0.12 -0.04 1.80 1.13 1sgoA13 ARG 75 HG2 -0.16 -0.02 -0.11 -0.04 1.67 1.34 1sgoA13 ARG 75 HG3 -0.21 0.05 -0.14 -0.04 1.67 1.33 1sgoA13 ARG 75 HD2 -1.67 -0.08 -0.07 -0.04 3.22 1.35 1sgoA13 ARG 75 HD3 -0.31 0.04 -0.05 -0.04 3.22 2.85 1sgoA13 TYR 76 H 0.13 0.79 0.33 -0.55 8.29 8.99 1sgoA13 TYR 76 HA 0.09 0.18 0.88 -0.75 4.56 4.95 1sgoA13 TYR 76 HB2 0.08 -0.07 0.01 -0.04 3.06 3.04 1sgoA13 TYR 76 HB3 0.08 0.01 0.01 -0.04 2.98 3.04 1sgoA13 TYR 76 HD2 0.09 -0.01 -0.05 -0.04 7.15 7.14 1sgoA13 TYR 76 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1sgoA13 CYS 77 H 0.19 0.66 0.01 -0.55 8.50 8.81 1sgoA13 CYS 77 HA 0.18 0.29 1.10 -0.75 4.58 5.39 1sgoA13 CYS 77 HB2 0.09 0.22 0.03 -0.04 2.97 3.28 1sgoA13 CYS 77 HB3 0.10 -0.03 0.10 -0.04 2.97 3.09 1sgoA13 LEU 78 H 0.14 0.75 0.33 -0.55 8.37 9.04 1sgoA13 LEU 78 HA 0.08 0.34 0.92 -0.75 4.35 4.94 1sgoA13 LEU 78 HB2 0.04 -0.07 0.10 -0.04 1.64 1.67 1sgoA13 LEU 78 HB3 0.02 0.01 -0.09 -0.04 1.64 1.53 1sgoA13 LEU 78 HG 0.12 0.03 -0.17 -0.04 1.64 1.58 1sgoA13 LEU 78 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1sgoA13 LEU 78 HD23 0.04 0.01 -0.28 -0.04 0.89 0.63 1sgoA13 GLU 79 H -0.00 0.74 0.34 -0.55 8.60 9.14 1sgoA13 GLU 79 HA -0.53 0.08 0.89 -0.75 4.29 3.98 1sgoA13 GLU 79 HB2 -0.13 -0.00 0.03 -0.04 2.09 1.95 1sgoA13 GLU 79 HB3 -0.12 -0.01 0.19 -0.04 1.99 2.01 1sgoA13 GLU 79 HG2 -0.31 0.03 -0.31 -0.04 2.34 1.71 1sgoA13 GLU 79 HG3 -0.87 -0.04 -0.08 -0.04 2.34 1.31 1sgoA13 LEU 80 H -0.23 0.58 0.21 -0.55 8.37 8.38 1sgoA13 LEU 80 HA -0.09 0.08 0.70 -0.75 4.35 4.28 1sgoA13 LEU 80 HB2 -0.07 -0.07 0.04 -0.04 1.64 1.50 1sgoA13 LEU 80 HB3 -0.11 0.11 0.21 -0.04 1.64 1.82 1sgoA13 LEU 80 HG -0.07 -0.01 -0.28 -0.04 1.64 1.24 1sgoA13 LEU 80 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 1sgoA13 LEU 80 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.65 1sgoA13 THR 81 H -0.10 0.62 0.35 -0.55 8.28 8.60 1sgoA13 THR 81 HA -0.10 0.27 0.80 -0.75 4.39 4.61 1sgoA13 THR 81 HB -0.12 -0.17 0.15 -0.04 4.32 4.14 1sgoA13 THR 81 HG23 -0.15 0.02 -0.17 -0.04 1.22 0.87 1sgoA13 GLU 82 H -0.07 0.25 0.20 -0.55 8.60 8.43 1sgoA13 GLU 82 HA -0.04 0.10 0.48 -0.75 4.29 4.08 1sgoA13 GLU 82 HB2 -0.03 0.04 0.13 -0.04 2.09 2.18 1sgoA13 GLU 82 HB3 -0.04 -0.00 0.15 -0.04 1.99 2.06 1sgoA13 GLU 82 HG2 -0.06 -0.02 0.13 -0.04 2.34 2.35 1sgoA13 GLU 82 HG3 -0.05 0.06 -0.17 -0.04 2.34 2.14 1sgoA13 ALA 83 H -0.09 0.02 -0.31 -0.55 8.40 7.47 1sgoA13 ALA 83 HA -0.04 0.14 0.57 -0.75 4.34 4.26 1sgoA13 ALA 83 HB3 -0.16 0.00 0.02 -0.04 1.41 1.24 1sgoA13 GLY 84 H -0.06 0.28 -0.56 -0.55 8.43 7.54 1sgoA13 GLY 84 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1sgoA13 GLY 84 HA3 0.06 0.31 0.91 -0.51 4.01 4.77 1sgoA13 LEU 85 H 0.06 0.60 0.19 -0.55 8.37 8.67 1sgoA13 LEU 85 HA -0.03 0.27 0.92 -0.75 4.35 4.75 1sgoA13 LEU 85 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 1sgoA13 LEU 85 HB3 -0.00 0.00 -0.12 -0.04 1.64 1.47 1sgoA13 LEU 85 HG -0.04 0.03 -0.15 -0.04 1.64 1.44 1sgoA13 LEU 85 HD13 -0.02 -0.04 -0.33 -0.04 0.93 0.51 1sgoA13 LEU 85 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1sgoA13 LYS 86 H -0.02 0.45 0.23 -0.55 8.42 8.52 1sgoA13 LYS 86 HA 0.12 0.23 1.01 -0.75 4.32 4.93 1sgoA13 LYS 86 HB2 0.03 -0.08 -0.09 -0.04 1.87 1.68 1sgoA13 LYS 86 HB3 0.13 0.19 -0.10 -0.04 1.79 1.98 1sgoA13 LYS 86 HG2 -0.10 -0.01 -0.38 -0.04 1.46 0.93 1sgoA13 LYS 86 HG3 -0.11 0.11 -0.06 -0.04 1.46 1.36 1sgoA13 LYS 86 HD2 -0.08 -0.03 -0.10 -0.04 1.69 1.44 1sgoA13 LYS 86 HD3 -0.12 0.07 -0.15 -0.04 1.68 1.43 1sgoA13 LYS 86 HE2 -0.31 0.01 -0.10 -0.04 2.99 2.55 1sgoA13 LYS 86 HE3 -0.64 0.02 -0.20 -0.04 2.99 2.12 1sgoA13 VAL 87 H 0.08 0.46 0.14 -0.55 8.24 8.37 1sgoA13 VAL 87 HA 0.10 0.09 0.87 -0.75 4.13 4.44 1sgoA13 VAL 87 HB 0.08 0.04 0.19 -0.04 2.12 2.40 1sgoA13 VAL 87 HG13 0.25 0.00 -0.05 -0.04 0.97 1.13 1sgoA13 VAL 87 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 1sgoA13 VAL 88 H 0.13 0.51 0.39 -0.55 8.24 8.72 1sgoA13 VAL 88 HA 0.10 0.27 0.91 -0.75 4.13 4.65 1sgoA13 VAL 88 HB 0.12 -0.02 0.15 -0.04 2.12 2.33 1sgoA13 VAL 88 HG13 0.12 0.01 -0.13 -0.04 0.97 0.92 1sgoA13 VAL 88 HG23 0.28 0.00 -0.13 -0.04 0.95 1.07 1sgoA13 GLY 89 H 0.14 0.27 0.28 -0.55 8.43 8.57 1sgoA13 GLY 89 HA2 -0.13 0.04 0.66 -0.51 4.01 4.07 1sgoA13 GLY 89 HA3 -0.05 0.35 0.57 -0.51 4.01 4.37 1sgoA13 TYR 90 H -0.62 0.21 0.16 -0.55 8.29 7.49 1sgoA13 TYR 90 HA -0.07 0.20 1.00 -0.75 4.56 4.93 1sgoA13 TYR 90 HB2 -0.19 0.06 0.29 -0.04 3.06 3.18 1sgoA13 TYR 90 HB3 -0.03 0.02 0.09 -0.04 2.98 3.02 1sgoA13 TYR 90 HD2 -0.00 0.02 -0.10 -0.04 7.15 7.03 1sgoA13 TYR 90 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1sgoA13 ALA 91 H -0.12 0.16 -0.02 -0.55 8.40 7.87 1sgoA13 ALA 91 HA -0.27 0.18 0.47 -0.75 4.34 3.97 1sgoA13 ALA 91 HB3 -0.12 0.04 -0.06 -0.04 1.41 1.22 1sgoA13 PHE 92 H -0.26 0.21 0.03 -0.55 8.34 7.76 1sgoA13 PHE 92 HA 0.03 -0.00 0.34 -0.75 4.62 4.24 1sgoA13 PHE 92 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 1sgoA13 PHE 92 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 1sgoA13 PHE 92 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 1sgoA13 PHE 92 HE2 0.04 0.03 -0.28 -0.04 7.38 7.13 1sgoA13 PHE 92 HZ 0.03 0.02 -0.17 -0.04 7.32 7.17 1sgoA13 ASP 93 H 0.15 0.14 0.15 -0.55 8.40 8.29 1sgoA13 ASP 93 HA 0.01 -0.07 0.21 -0.75 4.63 4.03 1sgoA13 ASP 93 HB2 0.06 0.33 -0.21 -0.04 2.71 2.85 1sgoA13 ASP 93 HB3 0.00 0.05 0.17 -0.04 2.70 2.88 1sgoA13 GLN 94 H 0.00 0.25 -0.45 -0.55 8.47 7.72 1sgoA13 GLN 94 HA -0.06 0.24 0.91 -0.75 4.36 4.69 1sgoA13 GLN 94 HB2 -0.05 0.11 -0.26 -0.04 2.15 1.91 1sgoA13 GLN 94 HB3 -0.12 -0.15 -0.07 -0.04 2.02 1.63 1sgoA13 GLN 94 HG2 -0.14 0.01 -0.46 -0.04 2.40 1.77 1sgoA13 GLN 94 HG3 -0.07 0.08 -0.08 -0.04 2.39 2.27 1sgoA13 GLN 94 HE21 -0.45 -0.13 -0.12 -0.04 6.97 6.23 1sgoA13 GLN 94 HE22 -0.26 0.05 -0.08 -0.04 7.69 7.36 1sgoA13 VAL 95 H -0.09 0.21 0.01 -0.55 8.24 7.83 1sgoA13 VAL 95 HA -0.04 0.21 0.78 -0.75 4.13 4.33 1sgoA13 VAL 95 HB -0.08 -0.01 0.11 -0.04 2.12 2.09 1sgoA13 VAL 95 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.87 1sgoA13 VAL 95 HG23 -0.16 -0.02 -0.09 -0.04 0.95 0.63 1sgoA13 ASP 96 H -0.05 0.90 0.50 -0.55 8.40 9.20 1sgoA13 ASP 96 HA -0.08 0.12 0.72 -0.75 4.63 4.64 1sgoA13 ASP 96 HB2 -0.36 -0.02 0.06 -0.04 2.71 2.34 1sgoA13 ASP 96 HB3 0.00 0.06 0.12 -0.04 2.70 2.84 1sgoA13 ASP 97 H -0.16 0.16 0.20 -0.55 8.40 8.05 1sgoA13 ASP 97 HA -0.07 0.19 0.46 -0.75 4.63 4.45 1sgoA13 ASP 97 HB2 -0.14 0.04 0.11 -0.04 2.71 2.68 1sgoA13 ASP 97 HB3 -0.14 0.02 0.10 -0.04 2.70 2.64 1sgoA13 HIS 98 H -0.05 -0.05 -0.21 -0.55 8.41 7.55 1sgoA13 HIS 98 HA 0.04 0.19 0.52 -0.75 4.63 4.63 1sgoA13 HIS 98 HB2 0.12 -0.02 -0.05 -0.04 3.26 3.28 1sgoA13 HIS 98 HB3 0.06 0.04 0.05 -0.04 3.20 3.31 1sgoA13 HIS 98 HD2 0.03 0.05 -0.03 -0.04 6.97 6.98 1sgoA13 HIS 98 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1sgoA13 LEU 99 H 0.14 0.01 -0.35 -0.55 8.37 7.63 1sgoA13 LEU 99 HA 0.14 -0.01 0.44 -0.75 4.35 4.17 1sgoA13 LEU 99 HB2 0.11 0.19 0.12 -0.04 1.64 2.02 1sgoA13 LEU 99 HB3 0.13 0.06 0.03 -0.04 1.64 1.83 1sgoA13 LEU 99 HG 0.34 -0.13 -0.06 -0.04 1.64 1.75 1sgoA13 LEU 99 HD13 0.26 0.04 -0.39 -0.04 0.93 0.80 1sgoA13 LEU 99 HD23 0.23 0.01 -0.06 -0.04 0.89 1.03 1sgoA13 GLN 100 H 0.08 0.16 0.22 -0.55 8.47 8.37 1sgoA13 GLN 100 HA 0.05 0.23 0.78 -0.75 4.36 4.66 1sgoA13 GLN 100 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1sgoA13 GLN 100 HB3 0.03 -0.03 0.19 -0.04 2.02 2.18 1sgoA13 GLN 100 HG2 0.04 0.01 -0.01 -0.04 2.40 2.39 1sgoA13 GLN 100 HG3 0.05 0.10 -0.35 -0.04 2.39 2.15 1sgoA13 GLN 100 HE21 0.06 0.15 0.02 -0.04 6.97 7.15 1sgoA13 GLN 100 HE22 0.04 -0.06 0.01 -0.04 7.69 7.64 1sgoA13 THR 101 H 0.08 0.00 -0.16 -0.55 8.28 7.65 1sgoA13 THR 101 HA 0.02 0.04 0.36 -0.75 4.39 4.06 1sgoA13 THR 101 HB 0.05 0.09 0.08 -0.04 4.32 4.49 1sgoA13 THR 101 HG23 0.06 -0.03 0.06 -0.04 1.22 1.27 1sgoA13 PRO 102 HA -0.09 0.15 0.55 -0.51 4.44 4.53 1sgoA13 PRO 102 HB2 -0.33 -0.01 0.21 -0.04 2.28 2.11 1sgoA13 PRO 102 HB3 -0.20 0.05 0.15 -0.04 2.02 1.98 1sgoA13 PRO 102 HG2 -0.13 0.02 -0.03 -0.04 2.03 1.84 1sgoA13 PRO 102 HG3 -0.12 0.04 0.08 -0.04 2.03 1.99 1sgoA13 PRO 102 HD2 -0.03 0.04 0.19 -0.04 3.68 3.84 1sgoA13 PRO 102 HD3 -0.04 0.16 0.20 -0.04 3.65 3.93 1sgoA13 TYR 103 H -0.62 0.21 0.20 -0.55 8.29 7.53 1sgoA13 TYR 103 HA -0.04 0.15 0.91 -0.75 4.56 4.83 1sgoA13 TYR 103 HB2 -0.02 0.06 -0.25 -0.04 3.06 2.81 1sgoA13 TYR 103 HB3 -0.02 -0.05 -0.25 -0.04 2.98 2.62 1sgoA13 TYR 103 HD2 -0.02 0.07 -0.26 -0.04 7.15 6.90 1sgoA13 TYR 103 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 1sgoA13 HIS 104 H 0.18 0.66 0.30 -0.55 8.41 9.00 1sgoA13 HIS 104 HA 0.01 0.23 0.96 -0.75 4.63 5.07 1sgoA13 HIS 104 HB2 -0.02 0.05 0.04 -0.04 3.26 3.29 1sgoA13 HIS 104 HB3 -0.01 -0.03 -0.02 -0.04 3.20 3.10 1sgoA13 HIS 104 HD2 -0.06 0.01 -0.09 -0.04 6.97 6.78 1sgoA13 HIS 104 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1sgoA13 GLU 105 H 0.24 0.11 0.18 -0.55 8.60 8.59 1sgoA13 GLU 105 HA 0.10 0.23 0.45 -0.75 4.29 4.31 1sgoA13 GLU 105 HB2 0.06 0.06 0.04 -0.04 2.09 2.20 1sgoA13 GLU 105 HB3 0.09 0.07 0.08 -0.04 1.99 2.19 1sgoA13 GLU 105 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.27 1sgoA13 GLU 105 HG3 0.06 0.07 0.02 -0.04 2.34 2.45 1sgoA13 THR 106 H 0.05 0.04 0.09 -0.55 8.28 7.90 1sgoA13 THR 106 HA 0.01 0.33 0.94 -0.75 4.39 4.91 1sgoA13 THR 106 HB 0.09 -0.09 0.13 -0.04 4.32 4.41 1sgoA13 THR 106 HG23 0.05 0.06 -0.10 -0.04 1.22 1.18 1sgoA13 VAL 107 H -0.08 0.26 0.13 -0.55 8.24 8.01 1sgoA13 VAL 107 HA -0.11 0.14 0.44 -0.75 4.13 3.85 1sgoA13 VAL 107 HB -0.13 0.07 0.07 -0.04 2.12 2.08 1sgoA13 VAL 107 HG13 -0.51 0.02 0.01 -0.04 0.97 0.44 1sgoA13 VAL 107 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 1sgoA13 TYR 108 H -0.08 0.07 -0.15 -0.55 8.29 7.58 1sgoA13 TYR 108 HA -0.18 0.15 0.35 -0.75 4.56 4.13 1sgoA13 TYR 108 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.96 1sgoA13 TYR 108 HB3 -0.04 0.10 -0.03 -0.04 2.98 2.97 1sgoA13 TYR 108 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.09 1sgoA13 TYR 108 HE2 -0.23 0.05 -0.03 -0.04 6.85 6.60 1sgoA13 SER 109 H -0.07 0.03 -0.18 -0.55 8.46 7.70 1sgoA13 SER 109 HA -0.22 0.14 0.37 -0.75 4.49 4.03 1sgoA13 SER 109 HB2 -0.11 0.01 0.08 -0.04 3.95 3.89 1sgoA13 SER 109 HB3 -0.34 -0.05 0.06 -0.04 3.93 3.55 1sgoA13 LEU 110 H -0.28 0.14 -0.56 -0.55 8.37 7.12 1sgoA13 LEU 110 HA -0.28 0.13 0.50 -0.75 4.35 3.94 1sgoA13 LEU 110 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 1sgoA13 LEU 110 HB3 -0.12 0.03 0.13 -0.04 1.64 1.64 1sgoA13 LEU 110 HG -0.09 0.01 -0.36 -0.04 1.64 1.15 1sgoA13 LEU 110 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 1sgoA13 LEU 110 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1sgoA13 LEU 111 H -0.23 0.65 0.00 -0.55 8.37 8.25 1sgoA13 LEU 111 HA -0.11 0.02 0.27 -0.75 4.35 3.78 1sgoA13 LEU 111 HB2 -0.12 0.10 0.14 -0.04 1.64 1.71 1sgoA13 LEU 111 HB3 -0.33 0.04 0.07 -0.04 1.64 1.38 1sgoA13 LEU 111 HG 0.07 -0.02 -0.00 -0.04 1.64 1.64 1sgoA13 LEU 111 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1sgoA13 LEU 111 HD23 0.26 0.00 -0.05 -0.04 0.89 1.06 1sgoA13 ASP 112 H -0.44 0.33 -0.52 -0.55 8.40 7.21 1sgoA13 ASP 112 HA -0.27 0.06 0.39 -0.75 4.63 4.06 1sgoA13 ASP 112 HB2 -0.51 0.01 0.06 -0.04 2.71 2.23 1sgoA13 ASP 112 HB3 -0.25 0.12 0.05 -0.04 2.70 2.57 1sgoA13 THR 113 H -0.16 0.35 -0.36 -0.55 8.28 7.57 1sgoA13 THR 113 HA -0.02 0.06 0.36 -0.75 4.39 4.03 1sgoA13 THR 113 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1sgoA13 THR 113 HG23 0.03 0.05 0.07 -0.04 1.22 1.34 1sgoA13 LEU 114 H -0.07 0.20 -0.72 -0.55 8.37 7.23 1sgoA13 LEU 114 HA -0.01 0.16 0.66 -0.75 4.35 4.39 1sgoA13 LEU 114 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 1sgoA13 LEU 114 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 1sgoA13 LEU 114 HG -0.14 0.22 -0.14 -0.04 1.64 1.54 1sgoA13 LEU 114 HD13 -0.18 -0.05 -0.20 -0.04 0.93 0.47 1sgoA13 LEU 114 HD23 -0.57 0.01 -0.13 -0.04 0.89 0.17 1sgoA13 SER 115 H 0.02 0.45 -0.01 -0.55 8.46 8.37 1sgoA13 SER 115 HA 0.07 0.19 0.66 -0.75 4.49 4.65 1sgoA13 SER 115 HB2 0.11 0.10 0.16 -0.04 3.95 4.28 1sgoA13 SER 115 HB3 0.09 -0.09 0.14 -0.04 3.93 4.02 1sgoA13 PRO 116 HA 0.10 0.17 0.55 -0.51 4.44 4.75 1sgoA13 PRO 116 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 1sgoA13 PRO 116 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1sgoA13 PRO 116 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 1sgoA13 PRO 116 HG3 0.04 0.12 0.05 -0.04 2.03 2.20 1sgoA13 PRO 116 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1sgoA13 PRO 116 HD3 0.05 0.25 0.06 -0.04 3.65 3.97 1sgoA13 ALA 117 H 0.08 0.14 -0.31 -0.55 8.40 7.77 1sgoA13 ALA 117 HA 0.05 0.08 0.45 -0.75 4.34 4.16 1sgoA13 ALA 117 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1sgoA13 TYR 118 H 0.22 0.37 -0.50 -0.55 8.29 7.84 1sgoA13 TYR 118 HA 0.15 0.07 0.53 -0.75 4.56 4.57 1sgoA13 TYR 118 HB2 0.12 0.03 0.06 -0.04 3.06 3.24 1sgoA13 TYR 118 HB3 0.09 0.22 0.17 -0.04 2.98 3.42 1sgoA13 TYR 118 HD2 0.20 0.02 -0.07 -0.04 7.15 7.26 1sgoA13 TYR 118 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 1sgoA13 ARG 119 H 0.19 0.43 -0.24 -0.55 8.46 8.29 1sgoA13 ARG 119 HA -0.05 0.03 0.33 -0.75 4.34 3.90 1sgoA13 ARG 119 HB2 0.08 0.13 0.15 -0.04 1.90 2.22 1sgoA13 ARG 119 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 1sgoA13 ARG 119 HG2 0.18 -0.04 0.05 -0.04 1.67 1.82 1sgoA13 ARG 119 HG3 0.24 -0.01 0.14 -0.04 1.67 2.00 1sgoA13 ARG 119 HD2 0.10 -0.00 0.06 -0.04 3.22 3.33 1sgoA13 ARG 119 HD3 0.08 0.06 0.12 -0.04 3.22 3.44 1sgoA13 GLU 120 H 0.04 0.19 -0.27 -0.55 8.60 8.01 1sgoA13 GLU 120 HA 0.02 0.07 0.49 -0.75 4.29 4.12 1sgoA13 GLU 120 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1sgoA13 GLU 120 HB3 0.00 0.12 0.13 -0.04 1.99 2.20 1sgoA13 GLU 120 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 1sgoA13 GLU 120 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 1sgoA13 ALA 121 H -0.01 0.48 -0.13 -0.55 8.40 8.20 1sgoA13 ALA 121 HA -0.06 0.07 0.39 -0.75 4.34 3.99 1sgoA13 ALA 121 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 1sgoA13 PHE 122 H 0.04 0.49 -0.01 -0.55 8.34 8.31 1sgoA13 PHE 122 HA 0.03 0.07 0.49 -0.75 4.62 4.45 1sgoA13 PHE 122 HB2 -0.30 0.10 0.08 -0.04 3.15 2.99 1sgoA13 PHE 122 HB3 -0.11 -0.03 0.03 -0.04 3.06 2.91 1sgoA13 PHE 122 HD2 -0.27 0.08 0.04 -0.04 7.28 7.09 1sgoA13 PHE 122 HE2 0.21 -0.00 -0.03 -0.04 7.38 7.51 1sgoA13 PHE 122 HZ 0.26 -0.01 -0.14 -0.04 7.32 7.38 1sgoA13 GLY 123 H 0.05 0.25 -0.52 -0.55 8.43 7.66 1sgoA13 GLY 123 HA2 0.03 -0.01 0.48 -0.51 4.01 4.01 1sgoA13 GLY 123 HA3 0.03 0.18 0.36 -0.51 4.01 4.07 1sgoA13 ASN 124 H 0.05 0.68 -0.18 -0.55 8.53 8.53 1sgoA13 ASN 124 HA 0.03 0.00 0.45 -0.75 4.76 4.49 1sgoA13 ASN 124 HB2 0.05 0.08 0.17 -0.04 2.88 3.14 1sgoA13 ASN 124 HB3 0.13 0.14 0.20 -0.04 2.79 3.22 1sgoA13 ASN 124 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 1sgoA13 ASN 124 HD22 0.17 0.05 0.01 -0.04 7.74 7.93 1sgoA13 ALA 125 H 0.04 0.39 -0.14 -0.55 8.40 8.15 1sgoA13 ALA 125 HA -0.04 0.04 0.47 -0.75 4.34 4.06 1sgoA13 ALA 125 HB3 -0.11 0.03 0.11 -0.04 1.41 1.40 1sgoA13 LEU 126 H 0.03 0.49 -0.30 -0.55 8.37 8.05 1sgoA13 LEU 126 HA 0.01 0.01 0.36 -0.75 4.35 3.98 1sgoA13 LEU 126 HB2 0.04 0.21 0.17 -0.04 1.64 2.02 1sgoA13 LEU 126 HB3 0.02 0.08 0.17 -0.04 1.64 1.87 1sgoA13 LEU 126 HG 0.00 -0.03 -0.06 -0.04 1.64 1.52 1sgoA13 LEU 126 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1sgoA13 LEU 126 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1sgoA13 LEU 127 H 0.02 0.68 -0.07 -0.55 8.37 8.45 1sgoA13 LEU 127 HA 0.01 0.04 0.50 -0.75 4.35 4.14 1sgoA13 LEU 127 HB2 0.01 -0.05 0.08 -0.04 1.64 1.63 1sgoA13 LEU 127 HB3 0.01 0.01 0.12 -0.04 1.64 1.73 1sgoA13 LEU 127 HG 0.02 0.18 0.29 -0.04 1.64 2.09 1sgoA13 LEU 127 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1sgoA13 LEU 127 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1sgoA13 GLN 128 H 0.00 0.49 -0.22 -0.55 8.47 8.20 1sgoA13 GLN 128 HA 0.00 0.03 0.51 -0.75 4.36 4.15 1sgoA13 GLN 128 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 1sgoA13 GLN 128 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 1sgoA13 GLN 128 HG2 -0.01 -0.02 -0.09 -0.04 2.40 2.23 1sgoA13 GLN 128 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1sgoA13 GLN 128 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.85 1sgoA13 GLN 128 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1sgoA13 ARG 129 H -0.01 0.60 -0.15 -0.55 8.46 8.35 1sgoA13 ARG 129 HA -0.01 0.04 0.51 -0.75 4.34 4.12 1sgoA13 ARG 129 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 1sgoA13 ARG 129 HB3 -0.00 0.11 0.13 -0.04 1.80 1.99 1sgoA13 ARG 129 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1sgoA13 ARG 129 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 1sgoA13 ARG 129 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1sgoA13 ARG 129 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1sgoA13 LEU 130 H -0.00 0.28 -0.49 -0.55 8.37 7.61 1sgoA13 LEU 130 HA -0.00 0.07 0.62 -0.75 4.35 4.28 1sgoA13 LEU 130 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 1sgoA13 LEU 130 HB3 0.00 0.15 0.18 -0.04 1.64 1.94 1sgoA13 LEU 130 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 1sgoA13 LEU 130 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.94 1sgoA13 LEU 130 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1sgoA13 GLU 131 H -0.00 0.42 -0.23 -0.55 8.60 8.24 1sgoA13 GLU 131 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1sgoA13 GLU 131 HB2 -0.00 0.26 0.19 -0.04 2.09 2.49 1sgoA13 GLU 131 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.99 1sgoA13 GLU 131 HG2 0.00 -0.07 0.07 -0.04 2.34 2.30 1sgoA13 GLU 131 HG3 0.00 0.32 0.15 -0.04 2.34 2.76 1sgoA13 ALA 132 H -0.00 0.27 -0.81 -0.55 8.40 7.31 1sgoA13 ALA 132 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1sgoA13 ALA 132 HB3 -0.01 0.06 0.08 -0.04 1.41 1.51 1sgoA13 LEU 133 H -0.00 0.52 -0.40 -0.55 8.37 7.95 1sgoA13 LEU 133 HA -0.00 0.08 0.58 -0.75 4.35 4.25 1sgoA13 LEU 133 HB2 -0.00 0.23 0.13 -0.04 1.64 1.96 1sgoA13 LEU 133 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 1sgoA13 LEU 133 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 1sgoA13 LEU 133 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.89 1sgoA13 LEU 133 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1sgoA13 LYS 134 H -0.00 0.32 -0.46 -0.55 8.42 7.73 1sgoA13 LYS 134 HA -0.00 0.17 0.84 -0.75 4.32 4.58 1sgoA13 LYS 134 HB2 -0.00 0.15 0.18 -0.04 1.87 2.15 1sgoA13 LYS 134 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 1sgoA13 LYS 134 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1sgoA13 LYS 134 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 1sgoA13 LYS 134 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1sgoA13 LYS 134 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1sgoA13 LYS 134 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1sgoA13 LYS 134 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1sgoA13 ARG 135 H -0.00 0.38 0.04 -0.55 8.46 8.32 1sgoA13 ARG 135 HA -0.00 0.13 0.54 -0.75 4.34 4.26 1sgoA13 ARG 135 HB2 -0.00 0.06 0.10 -0.04 1.90 2.02 1sgoA13 ARG 135 HB3 -0.00 -0.01 0.15 -0.04 1.80 1.90 1sgoA13 ARG 135 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 1sgoA13 ARG 135 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.61 1sgoA13 ARG 135 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1sgoA13 ARG 135 HD3 -0.00 0.05 0.05 -0.04 3.22 3.27 1sgoA13 ASP 136 H -0.00 0.10 -0.68 -0.55 8.40 7.27 1sgoA13 ASP 136 HA -0.00 0.14 0.53 -0.75 4.63 4.54 1sgoA13 ASP 136 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 1sgoA13 ASP 136 HB3 -0.00 0.20 0.10 -0.04 2.70 2.96 1sgoA13 GLY 137 H -0.00 0.19 -0.29 -0.55 8.43 7.78 1sgoA13 GLY 137 HA2 -0.00 0.05 0.17 -0.51 4.01 3.73 1sgoA13 GLY 137 HA3 -0.00 0.12 0.33 -0.51 4.01 3.95 1sgoA13 GLN 138 H -0.00 0.03 -0.29 -0.55 8.47 7.66 1sgoA13 GLN 138 HA -0.00 0.04 0.41 -0.75 4.36 4.06 1sgoA13 GLN 138 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1sgoA13 GLN 138 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.96 1sgoA13 GLN 138 HG2 -0.00 0.03 -0.09 -0.04 2.40 2.30 1sgoA13 GLN 138 HG3 -0.00 0.00 0.00 -0.04 2.39 2.35 1sgoA13 GLN 138 HE21 -0.00 0.07 -0.11 -0.04 6.97 6.88 1sgoA13 GLN 138 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1sgoA13 SER 139 H -0.00 0.21 0.18 -0.55 8.46 8.30 1sgoA13 SER 139 HA -0.00 0.21 0.59 -0.75 4.49 4.54 1sgoA13 SER 139 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.01 1sgoA13 SER 139 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93