============================================================================= 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 41.076 2.150 -11.613 -99.200 -91.000 PHE 25 1.000 28.794 -3.008 -4.208 -99.200 -91.000 PHE 46 1.000 -10.415 9.644 -10.062 -99.200 -91.000 PHE 52 1.000 -2.914 8.343 7.262 -99.200 -91.000 TYR 65 0.840 3.334 -2.965 5.256 -99.200 -91.000 TYR 76 0.840 -11.137 -4.121 1.373 -99.200 -91.000 TYR 90 0.840 -10.331 -8.804 5.277 -99.200 -91.000 PHE 92 1.000 -6.755 4.074 8.000 -99.200 -91.000 HIS 98 0.900 -1.959 -16.078 11.024 -99.200 -91.000 TYR 103 0.840 1.255 -11.978 -4.001 -99.200 -91.000 HIS 104 0.900 -5.032 -8.577 -9.267 -99.200 -91.000 TYR 108 0.840 -3.970 2.660 -12.485 -99.200 -91.000 TYR 118 0.840 -10.659 1.299 -10.783 -99.200 -91.000 PHE 122 1.000 -10.232 3.018 -16.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgoA19 MET 1 HA 0.00 -0.12 0.19 -0.75 4.52 3.85 1sgoA19 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 1sgoA19 MET 1 HB3 -0.00 0.02 0.13 -0.04 2.03 2.13 1sgoA19 MET 1 HG2 -0.00 -0.01 -0.00 -0.04 2.63 2.57 1sgoA19 MET 1 HG3 0.00 0.02 -0.15 -0.04 2.56 2.39 1sgoA19 MET 1 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1sgoA19 GLU 2 H 0.00 0.04 0.04 -0.55 8.60 8.13 1sgoA19 GLU 2 HA 0.00 -0.09 0.41 -0.75 4.29 3.86 1sgoA19 GLU 2 HB2 0.00 0.28 0.15 -0.04 2.09 2.48 1sgoA19 GLU 2 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1sgoA19 GLU 2 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1sgoA19 GLU 2 HG3 0.00 -0.04 -0.26 -0.04 2.34 2.00 1sgoA19 THR 3 H 0.00 0.09 0.12 -0.55 8.28 7.94 1sgoA19 THR 3 HA 0.00 0.02 0.28 -0.75 4.39 3.93 1sgoA19 THR 3 HB 0.00 0.25 0.20 -0.04 4.32 4.73 1sgoA19 THR 3 HG23 0.00 -0.01 0.07 -0.04 1.22 1.23 1sgoA19 ASP 4 H 0.00 -0.09 -0.26 -0.55 8.40 7.50 1sgoA19 ASP 4 HA 0.00 0.10 0.21 -0.75 4.63 4.19 1sgoA19 ASP 4 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1sgoA19 ASP 4 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 1sgoA19 CYS 5 H 0.00 0.16 0.16 -0.55 8.50 8.28 1sgoA19 CYS 5 HA 0.00 0.16 0.50 -0.75 4.58 4.48 1sgoA19 CYS 5 HB2 0.00 -0.03 0.06 -0.04 2.97 2.97 1sgoA19 CYS 5 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 1sgoA19 ASN 6 H 0.01 0.01 -0.32 -0.55 8.53 7.67 1sgoA19 ASN 6 HA 0.01 0.22 0.87 -0.75 4.76 5.10 1sgoA19 ASN 6 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 1sgoA19 ASN 6 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1sgoA19 ASN 6 HD21 0.01 -0.05 -0.19 -0.04 7.03 6.76 1sgoA19 ASN 6 HD22 0.01 0.57 -0.16 -0.04 7.74 8.13 1sgoA19 PRO 7 HA 0.00 0.13 0.42 -0.51 4.44 4.49 1sgoA19 PRO 7 HB2 0.00 -0.00 0.09 -0.04 2.28 2.33 1sgoA19 PRO 7 HB3 0.00 0.05 -0.00 -0.04 2.02 2.03 1sgoA19 PRO 7 HG2 0.00 0.00 -0.03 -0.04 2.03 1.96 1sgoA19 PRO 7 HG3 0.00 0.06 0.03 -0.04 2.03 2.09 1sgoA19 PRO 7 HD2 0.00 0.04 0.17 -0.04 3.68 3.86 1sgoA19 PRO 7 HD3 0.00 0.47 0.30 -0.04 3.65 4.39 1sgoA19 MET 8 H 0.01 0.11 -0.46 -0.55 8.47 7.59 1sgoA19 MET 8 HA 0.00 0.19 0.93 -0.75 4.52 4.89 1sgoA19 MET 8 HB2 0.00 -0.02 -0.11 -0.04 2.15 1.98 1sgoA19 MET 8 HB3 0.01 -0.02 0.07 -0.04 2.03 2.04 1sgoA19 MET 8 HG2 0.00 0.04 -0.00 -0.04 2.63 2.63 1sgoA19 MET 8 HG3 0.00 -0.03 -0.05 -0.04 2.56 2.44 1sgoA19 MET 8 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 1sgoA19 GLU 9 H 0.01 0.21 0.02 -0.55 8.60 8.29 1sgoA19 GLU 9 HA 0.01 0.16 0.78 -0.75 4.29 4.49 1sgoA19 GLU 9 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 1sgoA19 GLU 9 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.84 1sgoA19 GLU 9 HG2 0.01 0.10 -0.07 -0.04 2.34 2.35 1sgoA19 GLU 9 HG3 0.01 -0.03 -0.21 -0.04 2.34 2.07 1sgoA19 LEU 10 H 0.01 0.19 0.03 -0.55 8.37 8.05 1sgoA19 LEU 10 HA 0.00 0.15 0.61 -0.75 4.35 4.35 1sgoA19 LEU 10 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 1sgoA19 LEU 10 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1sgoA19 LEU 10 HG 0.00 0.01 -0.00 -0.04 1.64 1.60 1sgoA19 LEU 10 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1sgoA19 LEU 10 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.71 1sgoA19 SER 11 H 0.01 0.18 -0.23 -0.55 8.46 7.88 1sgoA19 SER 11 HA 0.00 0.13 0.36 -0.75 4.49 4.22 1sgoA19 SER 11 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 1sgoA19 SER 11 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 1sgoA19 SER 12 H 0.01 0.19 -0.12 -0.55 8.46 7.99 1sgoA19 SER 12 HA 0.02 0.05 0.34 -0.75 4.49 4.14 1sgoA19 SER 12 HB2 0.03 0.08 0.23 -0.04 3.95 4.25 1sgoA19 SER 12 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 1sgoA19 MET 13 H 0.05 0.29 0.29 -0.55 8.47 8.55 1sgoA19 MET 13 HA 0.05 0.15 0.79 -0.75 4.52 4.76 1sgoA19 MET 13 HB2 0.12 -0.05 0.20 -0.04 2.15 2.38 1sgoA19 MET 13 HB3 0.11 0.01 0.05 -0.04 2.03 2.16 1sgoA19 MET 13 HG2 0.03 0.01 -0.02 -0.04 2.63 2.62 1sgoA19 MET 13 HG3 0.04 0.09 -0.03 -0.04 2.56 2.62 1sgoA19 MET 13 HE3 0.01 0.01 -0.05 -0.04 2.10 2.04 1sgoA19 SER 14 H 0.14 0.24 0.27 -0.55 8.46 8.57 1sgoA19 SER 14 HA -0.02 0.13 0.47 -0.75 4.49 4.32 1sgoA19 SER 14 HB2 0.16 -0.01 -0.13 -0.04 3.95 3.93 1sgoA19 SER 14 HB3 -0.21 -0.07 0.12 -0.04 3.93 3.73 1sgoA19 GLY 15 H -0.24 0.15 0.10 -0.55 8.43 7.90 1sgoA19 GLY 15 HA2 -0.10 0.13 0.56 -0.51 4.01 4.10 1sgoA19 GLY 15 HA3 -0.19 0.01 0.42 -0.51 4.01 3.74 1sgoA19 PHE 16 H 0.05 0.50 0.30 -0.55 8.34 8.64 1sgoA19 PHE 16 HA -0.01 0.15 0.85 -0.75 4.62 4.86 1sgoA19 PHE 16 HB2 -0.01 0.04 0.00 -0.04 3.15 3.14 1sgoA19 PHE 16 HB3 -0.01 0.01 0.12 -0.04 3.06 3.14 1sgoA19 PHE 16 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1sgoA19 PHE 16 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.25 1sgoA19 PHE 16 HZ -0.01 0.00 -0.06 -0.04 7.32 7.21 1sgoA19 GLU 17 H 0.20 0.09 0.11 -0.55 8.60 8.46 1sgoA19 GLU 17 HA 0.06 0.20 0.81 -0.75 4.29 4.61 1sgoA19 GLU 17 HB2 0.03 -0.11 0.19 -0.04 2.09 2.16 1sgoA19 GLU 17 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 1sgoA19 GLU 17 HG2 0.08 0.01 0.05 -0.04 2.34 2.43 1sgoA19 GLU 17 HG3 0.03 0.03 -0.28 -0.04 2.34 2.08 1sgoA19 GLU 18 H 0.03 0.10 0.16 -0.55 8.60 8.35 1sgoA19 GLU 18 HA 0.02 0.12 0.53 -0.75 4.29 4.21 1sgoA19 GLU 18 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 1sgoA19 GLU 18 HB3 0.01 -0.01 0.18 -0.04 1.99 2.12 1sgoA19 GLU 18 HG2 0.00 0.12 -0.19 -0.04 2.34 2.24 1sgoA19 GLU 18 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1sgoA19 GLY 19 H 0.01 -0.07 0.01 -0.55 8.43 7.84 1sgoA19 GLY 19 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1sgoA19 GLY 19 HA3 -0.01 0.18 0.55 -0.51 4.01 4.22 1sgoA19 SER 20 H -0.01 0.15 0.03 -0.55 8.46 8.08 1sgoA19 SER 20 HA -0.00 0.21 0.83 -0.75 4.49 4.78 1sgoA19 SER 20 HB2 -0.00 -0.10 0.17 -0.04 3.95 3.98 1sgoA19 SER 20 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1sgoA19 GLU 21 H -0.00 0.19 0.14 -0.55 8.60 8.39 1sgoA19 GLU 21 HA 0.00 0.15 0.80 -0.75 4.29 4.48 1sgoA19 GLU 21 HB2 0.01 0.06 -0.17 -0.04 2.09 1.94 1sgoA19 GLU 21 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1sgoA19 GLU 21 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.16 1sgoA19 GLU 21 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 1sgoA19 LEU 22 H 0.01 0.14 0.11 -0.55 8.37 8.09 1sgoA19 LEU 22 HA 0.03 0.06 0.31 -0.75 4.35 3.99 1sgoA19 LEU 22 HB2 0.05 0.26 -0.01 -0.04 1.64 1.90 1sgoA19 LEU 22 HB3 0.06 -0.30 0.20 -0.04 1.64 1.56 1sgoA19 LEU 22 HG 0.19 0.00 -0.01 -0.04 1.64 1.78 1sgoA19 LEU 22 HD13 0.24 0.01 0.05 -0.04 0.93 1.19 1sgoA19 LEU 22 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1sgoA19 ASN 23 H -0.14 0.00 0.10 -0.55 8.53 7.95 1sgoA19 ASN 23 HA -0.10 0.23 0.88 -0.75 4.76 5.01 1sgoA19 ASN 23 HB2 -0.16 0.05 -0.10 -0.04 2.88 2.64 1sgoA19 ASN 23 HB3 -0.29 -0.08 0.11 -0.04 2.79 2.49 1sgoA19 ASN 23 HD21 -0.20 -0.00 -0.02 -0.04 7.03 6.76 1sgoA19 ASN 23 HD22 -0.13 0.00 -0.04 -0.04 7.74 7.53 1sgoA19 GLY 24 H -0.50 0.10 0.05 -0.55 8.43 7.54 1sgoA19 GLY 24 HA2 -0.11 -0.00 0.37 -0.51 4.01 3.76 1sgoA19 GLY 24 HA3 -0.15 0.16 0.53 -0.51 4.01 4.05 1sgoA19 PHE 25 H 0.04 0.17 0.12 -0.55 8.34 8.11 1sgoA19 PHE 25 HA -0.01 0.27 0.91 -0.75 4.62 5.03 1sgoA19 PHE 25 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1sgoA19 PHE 25 HB3 -0.01 0.06 0.21 -0.04 3.06 3.28 1sgoA19 PHE 25 HD2 -0.01 0.03 0.04 -0.04 7.28 7.29 1sgoA19 PHE 25 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1sgoA19 PHE 25 HZ -0.02 0.04 -0.00 -0.04 7.32 7.29 1sgoA19 GLU 26 H 0.02 -0.05 -0.23 -0.55 8.60 7.79 1sgoA19 GLU 26 HA 0.05 0.19 0.52 -0.75 4.29 4.30 1sgoA19 GLU 26 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 1sgoA19 GLU 26 HB3 0.02 -0.08 0.22 -0.04 1.99 2.11 1sgoA19 GLU 26 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1sgoA19 GLU 26 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 1sgoA19 GLY 27 H 0.01 0.14 0.11 -0.55 8.43 8.14 1sgoA19 GLY 27 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 1sgoA19 GLY 27 HA3 0.01 0.15 0.90 -0.51 4.01 4.56 1sgoA19 THR 28 H 0.01 0.14 0.03 -0.55 8.28 7.91 1sgoA19 THR 28 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 1sgoA19 THR 28 HB 0.01 0.14 -0.07 -0.04 4.32 4.36 1sgoA19 THR 28 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 1sgoA19 ASP 29 H 0.00 0.07 0.08 -0.55 8.40 8.01 1sgoA19 ASP 29 HA 0.00 0.04 0.50 -0.75 4.63 4.42 1sgoA19 ASP 29 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 1sgoA19 ASP 29 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 1sgoA19 MET 30 H 0.00 0.11 0.16 -0.55 8.47 8.19 1sgoA19 MET 30 HA -0.00 0.02 0.30 -0.75 4.52 4.08 1sgoA19 MET 30 HB2 0.00 0.01 0.21 -0.04 2.15 2.33 1sgoA19 MET 30 HB3 -0.00 -0.05 0.09 -0.04 2.03 2.03 1sgoA19 MET 30 HG2 0.00 0.01 0.08 -0.04 2.63 2.68 1sgoA19 MET 30 HG3 0.00 0.04 0.10 -0.04 2.56 2.66 1sgoA19 MET 30 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 1sgoA19 LYS 31 H -0.00 0.17 0.18 -0.55 8.42 8.21 1sgoA19 LYS 31 HA -0.01 0.18 0.82 -0.75 4.32 4.55 1sgoA19 LYS 31 HB2 -0.01 0.18 0.07 -0.04 1.87 2.07 1sgoA19 LYS 31 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 1sgoA19 LYS 31 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1sgoA19 LYS 31 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 1sgoA19 LYS 31 HD2 -0.00 0.27 -0.24 -0.04 1.69 1.68 1sgoA19 LYS 31 HD3 0.00 0.04 -0.40 -0.04 1.68 1.28 1sgoA19 LYS 31 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1sgoA19 LYS 31 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 1sgoA19 ASP 32 H -0.01 0.07 -0.09 -0.55 8.40 7.83 1sgoA19 ASP 32 HA -0.02 0.19 0.51 -0.75 4.63 4.55 1sgoA19 ASP 32 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 1sgoA19 ASP 32 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.66 1sgoA19 MET 33 H -0.03 0.44 0.36 -0.55 8.47 8.68 1sgoA19 MET 33 HA -0.04 0.16 0.11 -0.75 4.52 4.00 1sgoA19 MET 33 HB2 -0.05 0.34 -0.18 -0.04 2.15 2.21 1sgoA19 MET 33 HB3 -0.06 -0.14 -0.24 -0.04 2.03 1.54 1sgoA19 MET 33 HG2 -0.09 -0.03 -0.24 -0.04 2.63 2.23 1sgoA19 MET 33 HG3 -0.06 -0.01 -0.11 -0.04 2.56 2.33 1sgoA19 MET 33 HE3 -0.05 0.04 -0.11 -0.04 2.10 1.94 1sgoA19 ARG 34 H -0.04 0.09 -0.22 -0.55 8.46 7.74 1sgoA19 ARG 34 HA -0.05 0.10 0.36 -0.75 4.34 4.00 1sgoA19 ARG 34 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1sgoA19 ARG 34 HB3 -0.03 0.05 0.00 -0.04 1.80 1.78 1sgoA19 ARG 34 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.57 1sgoA19 ARG 34 HG3 -0.06 -0.02 0.07 -0.04 1.67 1.62 1sgoA19 ARG 34 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.15 1sgoA19 ARG 34 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 1sgoA19 LEU 35 H -0.02 0.30 -0.38 -0.55 8.37 7.72 1sgoA19 LEU 35 HA -0.01 0.12 0.52 -0.75 4.35 4.21 1sgoA19 LEU 35 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 1sgoA19 LEU 35 HB3 -0.01 0.04 0.02 -0.04 1.64 1.66 1sgoA19 LEU 35 HG -0.01 -0.13 -0.02 -0.04 1.64 1.44 1sgoA19 LEU 35 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1sgoA19 LEU 35 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1sgoA19 GLU 36 H -0.02 0.42 -0.10 -0.55 8.60 8.35 1sgoA19 GLU 36 HA -0.01 0.08 0.50 -0.75 4.29 4.12 1sgoA19 GLU 36 HB2 -0.02 0.10 -0.01 -0.04 2.09 2.12 1sgoA19 GLU 36 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1sgoA19 GLU 36 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.23 1sgoA19 GLU 36 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.30 1sgoA19 ALA 37 H -0.03 0.12 -0.77 -0.55 8.40 7.17 1sgoA19 ALA 37 HA -0.05 0.04 0.48 -0.75 4.34 4.05 1sgoA19 ALA 37 HB3 -0.06 0.07 0.06 -0.04 1.41 1.44 1sgoA19 GLU 38 H -0.03 0.52 -0.08 -0.55 8.60 8.46 1sgoA19 GLU 38 HA -0.02 0.00 0.42 -0.75 4.29 3.94 1sgoA19 GLU 38 HB2 -0.01 0.17 0.17 -0.04 2.09 2.38 1sgoA19 GLU 38 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1sgoA19 GLU 38 HG2 -0.03 0.31 0.20 -0.04 2.34 2.78 1sgoA19 GLU 38 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1sgoA19 ALA 39 H -0.01 0.35 -0.42 -0.55 8.40 7.77 1sgoA19 ALA 39 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1sgoA19 ALA 39 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 1sgoA19 VAL 40 H -0.02 0.43 -0.24 -0.55 8.24 7.85 1sgoA19 VAL 40 HA -0.06 -0.01 0.37 -0.75 4.13 3.67 1sgoA19 VAL 40 HB -0.06 0.15 0.16 -0.04 2.12 2.33 1sgoA19 VAL 40 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.65 1sgoA19 VAL 40 HG23 -0.07 0.09 0.08 -0.04 0.95 1.02 1sgoA19 VAL 41 H -0.03 0.58 -0.20 -0.55 8.24 8.05 1sgoA19 VAL 41 HA -0.02 -0.03 0.25 -0.75 4.13 3.58 1sgoA19 VAL 41 HB 0.00 0.16 0.09 -0.04 2.12 2.33 1sgoA19 VAL 41 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1sgoA19 VAL 41 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.87 1sgoA19 ASN 42 H 0.01 0.40 -0.39 -0.55 8.53 8.01 1sgoA19 ASN 42 HA 0.05 0.07 0.55 -0.75 4.76 4.68 1sgoA19 ASN 42 HB2 0.04 -0.01 0.07 -0.04 2.88 2.94 1sgoA19 ASN 42 HB3 0.04 0.10 0.11 -0.04 2.79 2.99 1sgoA19 ASN 42 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 1sgoA19 ASN 42 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.71 1sgoA19 ASP 43 H 0.01 0.33 -0.21 -0.55 8.40 7.98 1sgoA19 ASP 43 HA 0.12 0.08 0.37 -0.75 4.63 4.45 1sgoA19 ASP 43 HB2 0.06 0.08 0.06 -0.04 2.71 2.86 1sgoA19 ASP 43 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1sgoA19 VAL 44 H -0.08 0.61 0.02 -0.55 8.24 8.24 1sgoA19 VAL 44 HA -0.47 0.20 0.65 -0.75 4.13 3.76 1sgoA19 VAL 44 HB -0.15 -0.06 0.09 -0.04 2.12 1.97 1sgoA19 VAL 44 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 1sgoA19 VAL 44 HG23 -0.15 0.06 -0.10 -0.04 0.95 0.73 1sgoA19 LEU 45 H -0.08 0.28 -0.60 -0.55 8.37 7.42 1sgoA19 LEU 45 HA -0.02 -0.02 0.25 -0.75 4.35 3.80 1sgoA19 LEU 45 HB2 0.04 0.50 0.21 -0.04 1.64 2.34 1sgoA19 LEU 45 HB3 0.10 0.02 0.03 -0.04 1.64 1.74 1sgoA19 LEU 45 HG 0.08 0.02 -0.20 -0.04 1.64 1.49 1sgoA19 LEU 45 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1sgoA19 LEU 45 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1sgoA19 PHE 46 H -0.20 0.18 -0.34 -0.55 8.34 7.43 1sgoA19 PHE 46 HA 0.05 0.16 0.27 -0.75 4.62 4.35 1sgoA19 PHE 46 HB2 0.04 0.01 0.10 -0.04 3.15 3.26 1sgoA19 PHE 46 HB3 0.04 0.02 0.04 -0.04 3.06 3.12 1sgoA19 PHE 46 HD2 0.05 -0.01 -0.15 -0.04 7.28 7.13 1sgoA19 PHE 46 HE2 0.05 0.08 -0.06 -0.04 7.38 7.41 1sgoA19 PHE 46 HZ 0.07 -0.04 -0.01 -0.04 7.32 7.30 1sgoA19 ALA 47 H -0.26 0.35 -0.74 -0.55 8.40 7.21 1sgoA19 ALA 47 HA 0.11 0.13 0.65 -0.75 4.34 4.48 1sgoA19 ALA 47 HB3 0.07 -0.01 0.03 -0.04 1.41 1.45 1sgoA19 VAL 48 H 0.02 0.44 -0.20 -0.55 8.24 7.95 1sgoA19 VAL 48 HA 0.07 -0.09 0.90 -0.75 4.13 4.25 1sgoA19 VAL 48 HB 0.06 0.06 0.11 -0.04 2.12 2.31 1sgoA19 VAL 48 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 1sgoA19 VAL 48 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 1sgoA19 ASN 49 H 0.06 0.53 0.26 -0.55 8.53 8.83 1sgoA19 ASN 49 HA 0.05 0.17 0.67 -0.75 4.76 4.90 1sgoA19 ASN 49 HB2 0.04 -0.09 -0.19 -0.04 2.88 2.60 1sgoA19 ASN 49 HB3 0.04 0.05 -0.06 -0.04 2.79 2.78 1sgoA19 ASN 49 HD21 0.01 -0.01 -0.18 -0.04 7.03 6.81 1sgoA19 ASN 49 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1sgoA19 ASN 50 H 0.07 0.43 0.20 -0.55 8.53 8.68 1sgoA19 ASN 50 HA 0.07 0.11 0.51 -0.75 4.76 4.69 1sgoA19 ASN 50 HB2 0.03 0.20 -0.10 -0.04 2.88 2.97 1sgoA19 ASN 50 HB3 0.06 -0.10 -0.04 -0.04 2.79 2.67 1sgoA19 ASN 50 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.80 1sgoA19 ASN 50 HD22 -0.01 -0.00 -0.14 -0.04 7.74 7.55 1sgoA19 MET 51 H 0.11 0.26 0.16 -0.55 8.47 8.45 1sgoA19 MET 51 HA 0.15 0.20 1.12 -0.75 4.52 5.23 1sgoA19 MET 51 HB2 0.06 0.06 0.10 -0.04 2.15 2.34 1sgoA19 MET 51 HB3 0.04 -0.02 0.02 -0.04 2.03 2.03 1sgoA19 MET 51 HG2 0.05 -0.04 -0.04 -0.04 2.63 2.55 1sgoA19 MET 51 HG3 0.04 -0.01 -0.23 -0.04 2.56 2.32 1sgoA19 MET 51 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.82 1sgoA19 PHE 52 H 0.15 0.76 0.25 -0.55 8.34 8.95 1sgoA19 PHE 52 HA 0.05 0.09 0.74 -0.75 4.62 4.74 1sgoA19 PHE 52 HB2 0.20 0.10 -0.26 -0.04 3.15 3.15 1sgoA19 PHE 52 HB3 0.32 -0.08 -0.05 -0.04 3.06 3.21 1sgoA19 PHE 52 HD2 0.06 -0.07 -0.06 -0.04 7.28 7.16 1sgoA19 PHE 52 HE2 0.08 -0.08 -0.05 -0.04 7.38 7.29 1sgoA19 PHE 52 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.27 1sgoA19 VAL 53 H -0.35 0.16 0.13 -0.55 8.24 7.63 1sgoA19 VAL 53 HA -0.22 -0.08 0.73 -0.75 4.13 3.81 1sgoA19 VAL 53 HB -0.17 -0.04 0.09 -0.04 2.12 1.97 1sgoA19 VAL 53 HG13 -0.31 0.02 0.04 -0.04 0.97 0.68 1sgoA19 VAL 53 HG23 -0.14 0.06 -0.01 -0.04 0.95 0.82 1sgoA19 SER 54 H -0.16 0.66 0.41 -0.55 8.46 8.83 1sgoA19 SER 54 HA -0.17 0.02 0.26 -0.75 4.49 3.85 1sgoA19 SER 54 HB2 -0.03 0.02 0.05 -0.04 3.95 3.96 1sgoA19 SER 54 HB3 -0.09 -0.18 0.07 -0.04 3.93 3.69 1sgoA19 LYS 55 H 0.00 -0.02 0.20 -0.55 8.42 8.05 1sgoA19 LYS 55 HA -0.02 0.24 0.87 -0.75 4.32 4.66 1sgoA19 LYS 55 HB2 0.10 0.03 0.10 -0.04 1.87 2.06 1sgoA19 LYS 55 HB3 0.12 0.10 -0.07 -0.04 1.79 1.91 1sgoA19 LYS 55 HG2 0.35 -0.06 -0.00 -0.04 1.46 1.71 1sgoA19 LYS 55 HG3 0.15 0.02 -0.09 -0.04 1.46 1.49 1sgoA19 LYS 55 HD2 0.17 0.02 -0.05 -0.04 1.69 1.79 1sgoA19 LYS 55 HD3 0.43 0.03 -0.04 -0.04 1.68 2.06 1sgoA19 LYS 55 HE2 0.11 0.02 -0.05 -0.04 2.99 3.03 1sgoA19 LYS 55 HE3 0.41 -0.01 -0.07 -0.04 2.99 3.28 1sgoA19 SER 56 H -0.02 -0.14 0.15 -0.55 8.46 7.90 1sgoA19 SER 56 HA -0.00 0.29 0.89 -0.75 4.49 4.91 1sgoA19 SER 56 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1sgoA19 SER 56 HB3 -0.01 0.06 0.19 -0.04 3.93 4.13 1sgoA19 LEU 57 H -0.06 -0.04 -0.27 -0.55 8.37 7.46 1sgoA19 LEU 57 HA -0.11 0.30 0.87 -0.75 4.35 4.65 1sgoA19 LEU 57 HB2 -0.19 -0.02 -0.02 -0.04 1.64 1.37 1sgoA19 LEU 57 HB3 -0.40 -0.07 0.15 -0.04 1.64 1.28 1sgoA19 LEU 57 HG -0.26 0.21 -0.26 -0.04 1.64 1.29 1sgoA19 LEU 57 HD13 -0.17 -0.08 -0.18 -0.04 0.93 0.46 1sgoA19 LEU 57 HD23 -0.95 0.00 -0.17 -0.04 0.89 -0.27 1sgoA19 ARG 58 H -0.01 0.16 0.11 -0.55 8.46 8.17 1sgoA19 ARG 58 HA 0.02 0.27 0.94 -0.75 4.34 4.80 1sgoA19 ARG 58 HB2 0.02 0.03 -0.01 -0.04 1.90 1.91 1sgoA19 ARG 58 HB3 0.01 0.06 -0.12 -0.04 1.80 1.72 1sgoA19 ARG 58 HG2 0.12 -0.03 0.06 -0.04 1.67 1.78 1sgoA19 ARG 58 HG3 0.08 -0.10 -0.22 -0.04 1.67 1.40 1sgoA19 ARG 58 HD2 0.02 0.04 -0.05 -0.04 3.22 3.19 1sgoA19 ARG 58 HD3 0.03 0.04 -0.04 -0.04 3.22 3.22 1sgoA19 CYS 59 H 0.02 0.29 0.07 -0.55 8.50 8.33 1sgoA19 CYS 59 HA 0.02 0.28 0.98 -0.75 4.58 5.11 1sgoA19 CYS 59 HB2 -0.02 -0.09 0.17 -0.04 2.97 2.99 1sgoA19 CYS 59 HB3 0.00 0.02 0.04 -0.04 2.97 3.00 1sgoA19 ALA 60 H -0.00 0.28 0.13 -0.55 8.40 8.26 1sgoA19 ALA 60 HA -0.01 0.28 0.85 -0.75 4.34 4.71 1sgoA19 ALA 60 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1sgoA19 ASP 61 H -0.03 0.24 -0.11 -0.55 8.40 7.95 1sgoA19 ASP 61 HA -0.04 -0.06 0.29 -0.75 4.63 4.07 1sgoA19 ASP 61 HB2 -0.02 0.38 -0.17 -0.04 2.71 2.87 1sgoA19 ASP 61 HB3 -0.02 -0.18 0.26 -0.04 2.70 2.72 1sgoA19 ASP 62 H -0.03 0.09 -0.82 -0.55 8.40 7.08 1sgoA19 ASP 62 HA -0.05 0.23 0.87 -0.75 4.63 4.93 1sgoA19 ASP 62 HB2 -0.04 0.03 0.12 -0.04 2.71 2.78 1sgoA19 ASP 62 HB3 -0.03 0.08 0.05 -0.04 2.70 2.76 1sgoA19 VAL 63 H -0.06 -0.11 0.04 -0.55 8.24 7.56 1sgoA19 VAL 63 HA -0.16 0.41 0.69 -0.75 4.13 4.31 1sgoA19 VAL 63 HB -0.13 0.09 -0.08 -0.04 2.12 1.96 1sgoA19 VAL 63 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 1sgoA19 VAL 63 HG23 -0.45 0.02 -0.12 -0.04 0.95 0.36 1sgoA19 ALA 64 H -0.24 0.83 0.22 -0.55 8.40 8.66 1sgoA19 ALA 64 HA -0.08 0.10 0.77 -0.75 4.34 4.37 1sgoA19 ALA 64 HB3 -0.09 -0.00 -0.11 -0.04 1.41 1.17 1sgoA19 TYR 65 H 0.09 0.20 0.12 -0.55 8.29 8.15 1sgoA19 TYR 65 HA -0.08 0.33 1.01 -0.75 4.56 5.07 1sgoA19 TYR 65 HB2 -0.09 -0.08 0.13 -0.04 3.06 2.99 1sgoA19 TYR 65 HB3 -0.09 0.02 -0.04 -0.04 2.98 2.83 1sgoA19 TYR 65 HD2 -0.06 0.08 -0.09 -0.04 7.15 7.05 1sgoA19 TYR 65 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.78 1sgoA19 ILE 66 H -0.02 0.76 0.45 -0.55 8.25 8.89 1sgoA19 ILE 66 HA -0.11 0.02 1.07 -0.75 4.18 4.41 1sgoA19 ILE 66 HB -0.06 0.00 0.06 -0.04 1.89 1.85 1sgoA19 ILE 66 HG12 -0.09 -0.01 -0.17 -0.04 1.49 1.18 1sgoA19 ILE 66 HG13 -0.08 0.05 -0.30 -0.04 1.21 0.84 1sgoA19 ILE 66 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.60 1sgoA19 ILE 66 HD13 -0.07 0.00 -0.05 -0.04 0.88 0.71 1sgoA19 ASN 67 H -0.16 0.58 0.26 -0.55 8.53 8.67 1sgoA19 ASN 67 HA -0.10 0.18 1.02 -0.75 4.76 5.09 1sgoA19 ASN 67 HB2 -0.57 0.18 0.17 -0.04 2.88 2.61 1sgoA19 ASN 67 HB3 -0.64 -0.01 -0.06 -0.04 2.79 2.05 1sgoA19 ASN 67 HD21 -0.37 0.47 -0.10 -0.04 7.03 6.99 1sgoA19 ASN 67 HD22 -0.30 -0.19 -0.03 -0.04 7.74 7.17 1sgoA19 VAL 68 H 0.06 0.76 0.27 -0.55 8.24 8.78 1sgoA19 VAL 68 HA 0.10 0.17 1.04 -0.75 4.13 4.69 1sgoA19 VAL 68 HB 0.02 -0.01 -0.18 -0.04 2.12 1.91 1sgoA19 VAL 68 HG13 0.08 0.01 0.08 -0.04 0.97 1.10 1sgoA19 VAL 68 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.71 1sgoA19 GLU 69 H 0.16 0.82 0.29 -0.55 8.60 9.32 1sgoA19 GLU 69 HA 0.09 0.34 1.01 -0.75 4.29 4.97 1sgoA19 GLU 69 HB2 0.13 -0.05 -0.02 -0.04 2.09 2.10 1sgoA19 GLU 69 HB3 0.09 0.03 0.23 -0.04 1.99 2.30 1sgoA19 GLU 69 HG2 0.04 0.09 -0.22 -0.04 2.34 2.21 1sgoA19 GLU 69 HG3 0.02 0.00 -0.41 -0.04 2.34 1.91 1sgoA19 THR 70 H 0.13 0.55 0.22 -0.55 8.28 8.63 1sgoA19 THR 70 HA 0.08 0.09 0.54 -0.75 4.39 4.35 1sgoA19 THR 70 HB 0.10 -0.04 0.22 -0.04 4.32 4.56 1sgoA19 THR 70 HG23 0.18 0.07 0.02 -0.04 1.22 1.46 1sgoA19 LYS 71 H 0.08 0.27 0.24 -0.55 8.42 8.45 1sgoA19 LYS 71 HA 0.05 0.20 0.46 -0.75 4.32 4.28 1sgoA19 LYS 71 HB2 0.07 -0.08 0.09 -0.04 1.87 1.91 1sgoA19 LYS 71 HB3 0.05 0.06 0.12 -0.04 1.79 1.98 1sgoA19 LYS 71 HG2 0.06 0.08 -0.41 -0.04 1.46 1.15 1sgoA19 LYS 71 HG3 0.07 0.04 -0.20 -0.04 1.46 1.34 1sgoA19 LYS 71 HD2 0.08 -0.08 -0.07 -0.04 1.69 1.58 1sgoA19 LYS 71 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 1sgoA19 LYS 71 HE2 0.08 0.16 -0.17 -0.04 2.99 3.02 1sgoA19 LYS 71 HE3 0.11 0.02 -0.41 -0.04 2.99 2.66 1sgoA19 GLU 72 H 0.08 -0.06 -0.49 -0.55 8.60 7.57 1sgoA19 GLU 72 HA 0.04 0.24 0.76 -0.75 4.29 4.58 1sgoA19 GLU 72 HB2 0.11 -0.08 0.02 -0.04 2.09 2.10 1sgoA19 GLU 72 HB3 0.06 0.09 0.13 -0.04 1.99 2.23 1sgoA19 GLU 72 HG2 0.08 0.11 0.07 -0.04 2.34 2.56 1sgoA19 GLU 72 HG3 0.06 0.07 0.03 -0.04 2.34 2.46 1sgoA19 ARG 73 H 0.04 0.33 -0.47 -0.55 8.46 7.82 1sgoA19 ARG 73 HA 0.01 0.09 0.20 -0.75 4.34 3.89 1sgoA19 ARG 73 HB2 0.00 0.21 -0.19 -0.04 1.90 1.88 1sgoA19 ARG 73 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 1sgoA19 ARG 73 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1sgoA19 ARG 73 HG3 0.01 0.05 -0.26 -0.04 1.67 1.44 1sgoA19 ARG 73 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1sgoA19 ARG 73 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1sgoA19 ASN 74 H 0.03 -0.09 -0.42 -0.55 8.53 7.50 1sgoA19 ASN 74 HA -0.11 0.22 0.86 -0.75 4.76 4.98 1sgoA19 ASN 74 HB2 0.03 -0.12 0.02 -0.04 2.88 2.77 1sgoA19 ASN 74 HB3 -0.58 0.05 -0.09 -0.04 2.79 2.13 1sgoA19 ASN 74 HD21 0.05 -0.11 -0.15 -0.04 7.03 6.78 1sgoA19 ASN 74 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1sgoA19 ARG 75 H -0.16 0.25 0.11 -0.55 8.46 8.11 1sgoA19 ARG 75 HA 0.03 0.14 0.70 -0.75 4.34 4.46 1sgoA19 ARG 75 HB2 0.07 0.03 -0.00 -0.04 1.90 1.95 1sgoA19 ARG 75 HB3 0.29 -0.06 -0.20 -0.04 1.80 1.79 1sgoA19 ARG 75 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 1sgoA19 ARG 75 HG3 -0.02 0.08 0.02 -0.04 1.67 1.72 1sgoA19 ARG 75 HD2 0.07 -0.10 -0.00 -0.04 3.22 3.14 1sgoA19 ARG 75 HD3 -0.09 -0.02 -0.08 -0.04 3.22 3.00 1sgoA19 TYR 76 H 0.10 0.78 0.30 -0.55 8.29 8.92 1sgoA19 TYR 76 HA 0.02 0.25 1.06 -0.75 4.56 5.13 1sgoA19 TYR 76 HB2 0.00 0.00 0.16 -0.04 3.06 3.19 1sgoA19 TYR 76 HB3 -0.03 0.02 0.01 -0.04 2.98 2.94 1sgoA19 TYR 76 HD2 0.00 0.03 0.00 -0.04 7.15 7.15 1sgoA19 TYR 76 HE2 0.20 -0.03 -0.05 -0.04 6.85 6.93 1sgoA19 CYS 77 H 0.05 0.55 0.30 -0.55 8.50 8.85 1sgoA19 CYS 77 HA -0.02 0.15 1.08 -0.75 4.58 5.03 1sgoA19 CYS 77 HB2 -0.03 0.16 0.12 -0.04 2.97 3.18 1sgoA19 CYS 77 HB3 -0.01 0.07 0.21 -0.04 2.97 3.19 1sgoA19 LEU 78 H 0.00 0.72 0.37 -0.55 8.37 8.92 1sgoA19 LEU 78 HA 0.00 0.33 1.09 -0.75 4.35 5.02 1sgoA19 LEU 78 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.63 1sgoA19 LEU 78 HB3 -0.04 -0.02 -0.13 -0.04 1.64 1.41 1sgoA19 LEU 78 HG 0.01 0.03 -0.35 -0.04 1.64 1.29 1sgoA19 LEU 78 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 1sgoA19 LEU 78 HD23 -0.03 0.03 -0.30 -0.04 0.89 0.55 1sgoA19 GLU 79 H -0.02 0.89 0.30 -0.55 8.60 9.23 1sgoA19 GLU 79 HA -0.42 0.03 0.83 -0.75 4.29 3.98 1sgoA19 GLU 79 HB2 0.02 -0.00 0.01 -0.04 2.09 2.07 1sgoA19 GLU 79 HB3 -0.08 0.04 0.18 -0.04 1.99 2.09 1sgoA19 GLU 79 HG2 -0.28 -0.00 -0.29 -0.04 2.34 1.72 1sgoA19 GLU 79 HG3 -0.82 -0.06 -0.10 -0.04 2.34 1.32 1sgoA19 LEU 80 H -0.25 0.56 0.22 -0.55 8.37 8.36 1sgoA19 LEU 80 HA -0.12 0.16 0.81 -0.75 4.35 4.45 1sgoA19 LEU 80 HB2 -0.10 -0.06 0.08 -0.04 1.64 1.52 1sgoA19 LEU 80 HB3 -0.14 0.10 0.29 -0.04 1.64 1.85 1sgoA19 LEU 80 HG -0.09 -0.02 -0.26 -0.04 1.64 1.22 1sgoA19 LEU 80 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 1sgoA19 LEU 80 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1sgoA19 THR 81 H -0.12 0.76 0.39 -0.55 8.28 8.76 1sgoA19 THR 81 HA -0.13 0.24 0.86 -0.75 4.39 4.61 1sgoA19 THR 81 HB -0.12 -0.08 0.24 -0.04 4.32 4.31 1sgoA19 THR 81 HG23 -0.18 0.02 -0.16 -0.04 1.22 0.86 1sgoA19 GLU 82 H -0.08 0.26 0.21 -0.55 8.60 8.44 1sgoA19 GLU 82 HA -0.05 0.14 0.56 -0.75 4.29 4.19 1sgoA19 GLU 82 HB2 -0.05 0.02 0.16 -0.04 2.09 2.18 1sgoA19 GLU 82 HB3 -0.05 0.01 0.08 -0.04 1.99 1.98 1sgoA19 GLU 82 HG2 -0.03 0.02 0.12 -0.04 2.34 2.40 1sgoA19 GLU 82 HG3 -0.03 0.01 0.11 -0.04 2.34 2.39 1sgoA19 ALA 83 H -0.11 -0.04 -0.32 -0.55 8.40 7.38 1sgoA19 ALA 83 HA -0.08 0.17 0.67 -0.75 4.34 4.35 1sgoA19 ALA 83 HB3 -0.19 0.00 0.01 -0.04 1.41 1.19 1sgoA19 GLY 84 H -0.10 0.09 -0.28 -0.55 8.43 7.60 1sgoA19 GLY 84 HA2 -0.03 0.18 0.32 -0.51 4.01 3.97 1sgoA19 GLY 84 HA3 -0.02 0.32 0.88 -0.51 4.01 4.67 1sgoA19 LEU 85 H 0.03 0.63 0.15 -0.55 8.37 8.63 1sgoA19 LEU 85 HA -0.05 0.26 0.93 -0.75 4.35 4.73 1sgoA19 LEU 85 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.52 1sgoA19 LEU 85 HB3 -0.04 0.00 -0.15 -0.04 1.64 1.41 1sgoA19 LEU 85 HG -0.07 0.03 -0.16 -0.04 1.64 1.41 1sgoA19 LEU 85 HD13 -0.04 -0.04 -0.34 -0.04 0.93 0.46 1sgoA19 LEU 85 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.60 1sgoA19 LYS 86 H -0.03 0.48 0.23 -0.55 8.42 8.54 1sgoA19 LYS 86 HA 0.12 0.27 0.96 -0.75 4.32 4.92 1sgoA19 LYS 86 HB2 0.17 -0.02 -0.13 -0.04 1.87 1.85 1sgoA19 LYS 86 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1sgoA19 LYS 86 HG2 0.07 0.07 -0.41 -0.04 1.46 1.15 1sgoA19 LYS 86 HG3 0.22 0.30 -0.08 -0.04 1.46 1.86 1sgoA19 LYS 86 HD2 0.20 -0.05 -0.08 -0.04 1.69 1.72 1sgoA19 LYS 86 HD3 0.04 -0.15 -0.08 -0.04 1.68 1.45 1sgoA19 LYS 86 HE2 0.07 -0.10 -0.00 -0.04 2.99 2.92 1sgoA19 LYS 86 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1sgoA19 VAL 87 H 0.01 0.48 0.13 -0.55 8.24 8.32 1sgoA19 VAL 87 HA -0.03 0.11 0.77 -0.75 4.13 4.24 1sgoA19 VAL 87 HB -0.08 -0.00 0.10 -0.04 2.12 2.10 1sgoA19 VAL 87 HG13 -0.18 -0.02 -0.06 -0.04 0.97 0.68 1sgoA19 VAL 87 HG23 -0.08 0.03 -0.00 -0.04 0.95 0.85 1sgoA19 VAL 88 H -0.01 0.63 0.45 -0.55 8.24 8.75 1sgoA19 VAL 88 HA -0.01 0.24 0.92 -0.75 4.13 4.53 1sgoA19 VAL 88 HB 0.03 -0.13 0.13 -0.04 2.12 2.10 1sgoA19 VAL 88 HG13 0.20 0.01 -0.13 -0.04 0.97 1.01 1sgoA19 VAL 88 HG23 0.06 0.12 -0.21 -0.04 0.95 0.88 1sgoA19 GLY 89 H -0.08 0.25 0.36 -0.55 8.43 8.41 1sgoA19 GLY 89 HA2 -0.15 0.06 0.43 -0.51 4.01 3.83 1sgoA19 GLY 89 HA3 -0.05 0.13 0.27 -0.51 4.01 3.85 1sgoA19 TYR 90 H 0.09 0.16 0.12 -0.55 8.29 8.11 1sgoA19 TYR 90 HA -0.00 0.23 0.91 -0.75 4.56 4.94 1sgoA19 TYR 90 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 1sgoA19 TYR 90 HB3 -0.05 0.03 0.24 -0.04 2.98 3.16 1sgoA19 TYR 90 HD2 0.07 0.00 0.01 -0.04 7.15 7.19 1sgoA19 TYR 90 HE2 0.14 0.01 -0.03 -0.04 6.85 6.93 1sgoA19 ALA 91 H 0.05 0.07 -0.33 -0.55 8.40 7.64 1sgoA19 ALA 91 HA 0.09 0.23 0.82 -0.75 4.34 4.72 1sgoA19 ALA 91 HB3 0.07 0.01 -0.09 -0.04 1.41 1.36 1sgoA19 PHE 92 H 0.22 0.19 0.06 -0.55 8.34 8.26 1sgoA19 PHE 92 HA 0.04 0.00 0.39 -0.75 4.62 4.29 1sgoA19 PHE 92 HB2 0.01 0.03 0.10 -0.04 3.15 3.24 1sgoA19 PHE 92 HB3 0.02 0.05 -0.01 -0.04 3.06 3.08 1sgoA19 PHE 92 HD2 0.04 -0.01 -0.14 -0.04 7.28 7.13 1sgoA19 PHE 92 HE2 0.03 0.02 -0.16 -0.04 7.38 7.23 1sgoA19 PHE 92 HZ 0.14 0.03 -0.15 -0.04 7.32 7.30 1sgoA19 ASP 93 H -0.21 0.12 0.13 -0.55 8.40 7.89 1sgoA19 ASP 93 HA -0.11 -0.07 0.24 -0.75 4.63 3.94 1sgoA19 ASP 93 HB2 0.07 0.33 -0.01 -0.04 2.71 3.05 1sgoA19 ASP 93 HB3 -0.01 0.01 0.21 -0.04 2.70 2.87 1sgoA19 GLN 94 H -0.04 0.21 -0.24 -0.55 8.47 7.85 1sgoA19 GLN 94 HA -0.04 0.23 0.84 -0.75 4.36 4.63 1sgoA19 GLN 94 HB2 0.02 0.10 -0.39 -0.04 2.15 1.84 1sgoA19 GLN 94 HB3 0.01 -0.06 -0.14 -0.04 2.02 1.79 1sgoA19 GLN 94 HG2 0.03 -0.09 -0.13 -0.04 2.40 2.17 1sgoA19 GLN 94 HG3 -0.01 0.03 -0.40 -0.04 2.39 1.96 1sgoA19 GLN 94 HE21 0.00 0.03 -0.05 -0.04 6.97 6.92 1sgoA19 GLN 94 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.53 1sgoA19 VAL 95 H -0.08 0.28 0.08 -0.55 8.24 7.98 1sgoA19 VAL 95 HA -0.05 0.40 0.41 -0.75 4.13 4.13 1sgoA19 VAL 95 HB -0.08 -0.05 -0.11 -0.04 2.12 1.84 1sgoA19 VAL 95 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.63 1sgoA19 VAL 95 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 1sgoA19 ASP 96 H -0.07 0.71 0.32 -0.55 8.40 8.81 1sgoA19 ASP 96 HA -0.10 0.16 0.99 -0.75 4.63 4.93 1sgoA19 ASP 96 HB2 -0.11 0.03 0.07 -0.04 2.71 2.65 1sgoA19 ASP 96 HB3 -0.15 0.04 0.15 -0.04 2.70 2.70 1sgoA19 ASP 97 H -0.10 0.18 0.16 -0.55 8.40 8.09 1sgoA19 ASP 97 HA -0.00 0.13 0.30 -0.75 4.63 4.30 1sgoA19 ASP 97 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 1sgoA19 ASP 97 HB3 0.02 0.02 0.10 -0.04 2.70 2.81 1sgoA19 HIS 98 H -0.39 0.00 -0.22 -0.55 8.41 7.26 1sgoA19 HIS 98 HA 0.02 0.29 0.76 -0.75 4.63 4.94 1sgoA19 HIS 98 HB2 0.01 0.03 0.15 -0.04 3.26 3.41 1sgoA19 HIS 98 HB3 0.01 0.02 -0.02 -0.04 3.20 3.17 1sgoA19 HIS 98 HD2 0.02 0.02 -0.07 -0.04 6.97 6.89 1sgoA19 HIS 98 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 1sgoA19 LEU 99 H -0.11 0.27 -0.52 -0.55 8.37 7.47 1sgoA19 LEU 99 HA -0.01 0.04 0.71 -0.75 4.35 4.34 1sgoA19 LEU 99 HB2 -0.09 0.10 0.20 -0.04 1.64 1.81 1sgoA19 LEU 99 HB3 -0.04 0.09 0.11 -0.04 1.64 1.76 1sgoA19 LEU 99 HG -0.06 -0.06 -0.01 -0.04 1.64 1.47 1sgoA19 LEU 99 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1sgoA19 LEU 99 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1sgoA19 GLN 100 H 0.03 0.20 0.13 -0.55 8.47 8.29 1sgoA19 GLN 100 HA 0.03 0.20 0.54 -0.75 4.36 4.38 1sgoA19 GLN 100 HB2 0.01 -0.00 0.15 -0.04 2.15 2.26 1sgoA19 GLN 100 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 1sgoA19 GLN 100 HG2 0.03 0.00 0.09 -0.04 2.40 2.49 1sgoA19 GLN 100 HG3 0.00 -0.01 -0.06 -0.04 2.39 2.29 1sgoA19 GLN 100 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1sgoA19 GLN 100 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1sgoA19 THR 101 H -0.01 0.02 -0.77 -0.55 8.28 6.98 1sgoA19 THR 101 HA -0.03 0.02 0.41 -0.75 4.39 4.03 1sgoA19 THR 101 HB -0.05 0.01 0.03 -0.04 4.32 4.26 1sgoA19 THR 101 HG23 -0.04 -0.04 -0.01 -0.04 1.22 1.09 1sgoA19 PRO 102 HA -0.48 0.08 0.34 -0.51 4.44 3.87 1sgoA19 PRO 102 HB2 -0.15 -0.00 -0.03 -0.04 2.28 2.05 1sgoA19 PRO 102 HB3 -0.28 0.03 0.14 -0.04 2.02 1.88 1sgoA19 PRO 102 HG2 -0.08 0.02 0.08 -0.04 2.03 2.00 1sgoA19 PRO 102 HG3 -0.13 0.07 0.12 -0.04 2.03 2.06 1sgoA19 PRO 102 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 1sgoA19 PRO 102 HD3 -0.06 0.12 0.26 -0.04 3.65 3.92 1sgoA19 TYR 103 H -0.73 0.19 0.21 -0.55 8.29 7.41 1sgoA19 TYR 103 HA -0.04 0.26 0.98 -0.75 4.56 5.02 1sgoA19 TYR 103 HB2 -0.05 0.02 -0.31 -0.04 3.06 2.69 1sgoA19 TYR 103 HB3 -0.05 -0.06 -0.27 -0.04 2.98 2.56 1sgoA19 TYR 103 HD2 -0.06 0.07 -0.16 -0.04 7.15 6.96 1sgoA19 TYR 103 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.73 1sgoA19 HIS 104 H 0.15 0.53 0.25 -0.55 8.41 8.79 1sgoA19 HIS 104 HA 0.03 0.25 0.94 -0.75 4.63 5.10 1sgoA19 HIS 104 HB2 -0.04 0.03 -0.02 -0.04 3.26 3.19 1sgoA19 HIS 104 HB3 -0.02 -0.16 -0.08 -0.04 3.20 2.90 1sgoA19 HIS 104 HD2 -0.07 -0.01 -0.14 -0.04 6.97 6.70 1sgoA19 HIS 104 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 1sgoA19 GLU 105 H 0.21 0.12 0.13 -0.55 8.60 8.51 1sgoA19 GLU 105 HA 0.05 0.21 0.38 -0.75 4.29 4.18 1sgoA19 GLU 105 HB2 0.09 -0.19 0.20 -0.04 2.09 2.14 1sgoA19 GLU 105 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1sgoA19 GLU 105 HG2 0.06 0.03 0.06 -0.04 2.34 2.44 1sgoA19 GLU 105 HG3 0.05 0.10 0.05 -0.04 2.34 2.50 1sgoA19 THR 106 H 0.07 0.02 0.07 -0.55 8.28 7.89 1sgoA19 THR 106 HA 0.01 0.35 0.86 -0.75 4.39 4.86 1sgoA19 THR 106 HB 0.16 -0.07 0.17 -0.04 4.32 4.53 1sgoA19 THR 106 HG23 0.10 0.06 -0.12 -0.04 1.22 1.22 1sgoA19 VAL 107 H -0.13 0.26 0.12 -0.55 8.24 7.95 1sgoA19 VAL 107 HA -0.17 0.15 0.49 -0.75 4.13 3.85 1sgoA19 VAL 107 HB -0.20 0.06 0.08 -0.04 2.12 2.02 1sgoA19 VAL 107 HG13 -0.59 0.02 -0.04 -0.04 0.97 0.32 1sgoA19 VAL 107 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.68 1sgoA19 TYR 108 H -0.14 0.06 -0.21 -0.55 8.29 7.45 1sgoA19 TYR 108 HA -0.20 0.16 0.36 -0.75 4.56 4.12 1sgoA19 TYR 108 HB2 -0.04 -0.07 0.09 -0.04 3.06 3.00 1sgoA19 TYR 108 HB3 -0.03 0.11 -0.01 -0.04 2.98 3.02 1sgoA19 TYR 108 HD2 0.11 -0.02 0.01 -0.04 7.15 7.22 1sgoA19 TYR 108 HE2 0.11 0.06 -0.03 -0.04 6.85 6.95 1sgoA19 SER 109 H 0.03 0.04 -0.14 -0.55 8.46 7.84 1sgoA19 SER 109 HA -0.14 0.15 0.27 -0.75 4.49 4.02 1sgoA19 SER 109 HB2 -0.09 0.10 0.12 -0.04 3.95 4.04 1sgoA19 SER 109 HB3 -0.01 0.05 0.09 -0.04 3.93 4.01 1sgoA19 LEU 110 H -0.22 0.03 -0.98 -0.55 8.37 6.65 1sgoA19 LEU 110 HA -0.48 0.22 0.81 -0.75 4.35 4.14 1sgoA19 LEU 110 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.52 1sgoA19 LEU 110 HB3 -0.17 -0.01 0.11 -0.04 1.64 1.52 1sgoA19 LEU 110 HG -0.17 -0.02 -0.32 -0.04 1.64 1.09 1sgoA19 LEU 110 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1sgoA19 LEU 110 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.63 1sgoA19 LEU 111 H -0.35 0.68 0.12 -0.55 8.37 8.27 1sgoA19 LEU 111 HA -0.28 0.02 0.37 -0.75 4.35 3.71 1sgoA19 LEU 111 HB2 -0.37 0.07 0.17 -0.04 1.64 1.46 1sgoA19 LEU 111 HB3 -0.96 0.06 0.09 -0.04 1.64 0.78 1sgoA19 LEU 111 HG -0.27 -0.07 0.07 -0.04 1.64 1.33 1sgoA19 LEU 111 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.77 1sgoA19 LEU 111 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1sgoA19 ASP 112 H -0.48 0.36 -0.39 -0.55 8.40 7.34 1sgoA19 ASP 112 HA -0.02 0.03 0.35 -0.75 4.63 4.25 1sgoA19 ASP 112 HB2 -0.05 0.02 0.04 -0.04 2.71 2.68 1sgoA19 ASP 112 HB3 -0.19 -0.01 -0.05 -0.04 2.70 2.41 1sgoA19 THR 113 H -0.23 0.36 -0.56 -0.55 8.28 7.30 1sgoA19 THR 113 HA -0.07 0.11 0.46 -0.75 4.39 4.14 1sgoA19 THR 113 HB -0.06 -0.04 0.11 -0.04 4.32 4.29 1sgoA19 THR 113 HG23 -0.20 0.00 -0.01 -0.04 1.22 0.97 1sgoA19 LEU 114 H -0.13 0.19 -0.64 -0.55 8.37 7.24 1sgoA19 LEU 114 HA -0.08 0.20 0.84 -0.75 4.35 4.55 1sgoA19 LEU 114 HB2 -0.16 -0.06 0.16 -0.04 1.64 1.54 1sgoA19 LEU 114 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.34 1sgoA19 LEU 114 HG -0.19 0.19 -0.20 -0.04 1.64 1.40 1sgoA19 LEU 114 HD13 -0.30 -0.04 -0.16 -0.04 0.93 0.38 1sgoA19 LEU 114 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.53 1sgoA19 SER 115 H -0.06 0.58 0.22 -0.55 8.46 8.65 1sgoA19 SER 115 HA 0.05 0.19 0.67 -0.75 4.49 4.64 1sgoA19 SER 115 HB2 0.07 0.09 0.25 -0.04 3.95 4.31 1sgoA19 SER 115 HB3 0.09 -0.13 0.15 -0.04 3.93 4.00 1sgoA19 PRO 116 HA 0.07 0.15 0.53 -0.51 4.44 4.67 1sgoA19 PRO 116 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 1sgoA19 PRO 116 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 1sgoA19 PRO 116 HG2 0.04 0.05 0.11 -0.04 2.03 2.19 1sgoA19 PRO 116 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 1sgoA19 PRO 116 HD2 0.06 -0.02 0.29 -0.04 3.68 3.97 1sgoA19 PRO 116 HD3 0.05 0.54 0.40 -0.04 3.65 4.60 1sgoA19 ALA 117 H 0.08 0.13 -0.12 -0.55 8.40 7.94 1sgoA19 ALA 117 HA 0.07 0.10 0.42 -0.75 4.34 4.18 1sgoA19 ALA 117 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 1sgoA19 TYR 118 H 0.19 0.12 -0.39 -0.55 8.29 7.66 1sgoA19 TYR 118 HA 0.06 0.05 0.44 -0.75 4.56 4.36 1sgoA19 TYR 118 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.06 1sgoA19 TYR 118 HB3 -0.01 0.38 0.12 -0.04 2.98 3.44 1sgoA19 TYR 118 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.03 1sgoA19 TYR 118 HE2 -0.11 0.00 -0.06 -0.04 6.85 6.64 1sgoA19 ARG 119 H 0.13 0.30 -0.32 -0.55 8.46 8.02 1sgoA19 ARG 119 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1sgoA19 ARG 119 HB2 0.06 0.12 0.16 -0.04 1.90 2.20 1sgoA19 ARG 119 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 1sgoA19 ARG 119 HG2 0.11 0.06 0.20 -0.04 1.67 2.00 1sgoA19 ARG 119 HG3 0.06 -0.01 0.10 -0.04 1.67 1.77 1sgoA19 ARG 119 HD2 0.12 -0.11 0.01 -0.04 3.22 3.20 1sgoA19 ARG 119 HD3 0.10 0.21 0.05 -0.04 3.22 3.54 1sgoA19 GLU 120 H 0.05 0.32 -0.16 -0.55 8.60 8.27 1sgoA19 GLU 120 HA 0.04 0.05 0.45 -0.75 4.29 4.07 1sgoA19 GLU 120 HB2 0.06 0.12 0.16 -0.04 2.09 2.38 1sgoA19 GLU 120 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1sgoA19 GLU 120 HG2 0.05 0.11 0.10 -0.04 2.34 2.56 1sgoA19 GLU 120 HG3 0.04 -0.00 0.03 -0.04 2.34 2.37 1sgoA19 ALA 121 H 0.07 0.63 -0.04 -0.55 8.40 8.51 1sgoA19 ALA 121 HA 0.12 0.04 0.41 -0.75 4.34 4.15 1sgoA19 ALA 121 HB3 0.27 0.02 0.05 -0.04 1.41 1.70 1sgoA19 PHE 122 H -0.00 0.67 -0.19 -0.55 8.34 8.27 1sgoA19 PHE 122 HA -0.02 0.02 0.47 -0.75 4.62 4.34 1sgoA19 PHE 122 HB2 -0.82 0.04 0.11 -0.04 3.15 2.44 1sgoA19 PHE 122 HB3 -0.28 0.10 0.14 -0.04 3.06 2.98 1sgoA19 PHE 122 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.15 1sgoA19 PHE 122 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1sgoA19 PHE 122 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1sgoA19 GLY 123 H 0.07 0.50 -0.17 -0.55 8.43 8.28 1sgoA19 GLY 123 HA2 -0.08 -0.01 0.44 -0.51 4.01 3.86 1sgoA19 GLY 123 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 1sgoA19 ASN 124 H -0.02 0.50 -0.29 -0.55 8.53 8.18 1sgoA19 ASN 124 HA -0.06 -0.01 0.42 -0.75 4.76 4.35 1sgoA19 ASN 124 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 1sgoA19 ASN 124 HB3 -0.05 0.28 0.17 -0.04 2.79 3.15 1sgoA19 ASN 124 HD21 -0.17 0.06 0.00 -0.04 7.03 6.88 1sgoA19 ASN 124 HD22 -0.16 -0.03 -0.03 -0.04 7.74 7.47 1sgoA19 ALA 125 H -0.12 0.40 -0.30 -0.55 8.40 7.83 1sgoA19 ALA 125 HA -0.15 0.03 0.40 -0.75 4.34 3.87 1sgoA19 ALA 125 HB3 -0.15 0.04 0.11 -0.04 1.41 1.37 1sgoA19 LEU 126 H -0.24 0.37 -0.23 -0.55 8.37 7.72 1sgoA19 LEU 126 HA -0.16 0.05 0.48 -0.75 4.35 3.97 1sgoA19 LEU 126 HB2 -0.17 0.12 0.22 -0.04 1.64 1.77 1sgoA19 LEU 126 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1sgoA19 LEU 126 HG -0.17 -0.03 0.03 -0.04 1.64 1.43 1sgoA19 LEU 126 HD13 -0.76 0.02 -0.05 -0.04 0.93 0.11 1sgoA19 LEU 126 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1sgoA19 LEU 127 H -0.09 0.69 0.03 -0.55 8.37 8.44 1sgoA19 LEU 127 HA -0.05 0.04 0.43 -0.75 4.35 4.02 1sgoA19 LEU 127 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1sgoA19 LEU 127 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 1sgoA19 LEU 127 HG -0.06 0.15 0.25 -0.04 1.64 1.94 1sgoA19 LEU 127 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1sgoA19 LEU 127 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1sgoA19 GLN 128 H -0.08 0.46 -0.34 -0.55 8.47 7.96 1sgoA19 GLN 128 HA -0.05 0.03 0.55 -0.75 4.36 4.14 1sgoA19 GLN 128 HB2 -0.08 0.19 0.14 -0.04 2.15 2.35 1sgoA19 GLN 128 HB3 -0.08 0.08 0.06 -0.04 2.02 2.04 1sgoA19 GLN 128 HG2 -0.05 -0.04 0.08 -0.04 2.40 2.35 1sgoA19 GLN 128 HG3 -0.08 0.01 0.01 -0.04 2.39 2.30 1sgoA19 GLN 128 HE21 -0.04 0.00 0.00 -0.04 6.97 6.90 1sgoA19 GLN 128 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1sgoA19 ARG 129 H -0.07 0.35 -0.39 -0.55 8.46 7.80 1sgoA19 ARG 129 HA -0.04 0.02 0.45 -0.75 4.34 4.01 1sgoA19 ARG 129 HB2 -0.07 0.29 0.21 -0.04 1.90 2.30 1sgoA19 ARG 129 HB3 -0.04 -0.07 0.05 -0.04 1.80 1.70 1sgoA19 ARG 129 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 1sgoA19 ARG 129 HG3 -0.08 0.29 0.14 -0.04 1.67 1.98 1sgoA19 ARG 129 HD2 -0.06 -0.05 -0.01 -0.04 3.22 3.05 1sgoA19 ARG 129 HD3 -0.10 -0.01 0.00 -0.04 3.22 3.07 1sgoA19 LEU 130 H -0.04 0.29 -0.52 -0.55 8.37 7.55 1sgoA19 LEU 130 HA -0.03 0.05 0.47 -0.75 4.35 4.09 1sgoA19 LEU 130 HB2 -0.03 0.01 0.13 -0.04 1.64 1.71 1sgoA19 LEU 130 HB3 -0.03 0.18 0.19 -0.04 1.64 1.94 1sgoA19 LEU 130 HG -0.02 -0.01 -0.19 -0.04 1.64 1.38 1sgoA19 LEU 130 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1sgoA19 LEU 130 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1sgoA19 GLU 131 H -0.03 0.29 -0.08 -0.55 8.60 8.23 1sgoA19 GLU 131 HA -0.02 0.06 0.47 -0.75 4.29 4.05 1sgoA19 GLU 131 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 1sgoA19 GLU 131 HB3 -0.02 -0.00 0.10 -0.04 1.99 2.03 1sgoA19 GLU 131 HG2 -0.03 0.01 0.21 -0.04 2.34 2.49 1sgoA19 GLU 131 HG3 -0.03 0.12 0.04 -0.04 2.34 2.43 1sgoA19 ALA 132 H -0.03 0.44 -0.28 -0.55 8.40 7.99 1sgoA19 ALA 132 HA -0.02 0.02 0.34 -0.75 4.34 3.92 1sgoA19 ALA 132 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1sgoA19 LEU 133 H -0.02 0.40 -0.45 -0.55 8.37 7.75 1sgoA19 LEU 133 HA -0.01 0.03 0.41 -0.75 4.35 4.02 1sgoA19 LEU 133 HB2 -0.02 0.18 0.13 -0.04 1.64 1.90 1sgoA19 LEU 133 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 1sgoA19 LEU 133 HG -0.02 0.38 0.15 -0.04 1.64 2.11 1sgoA19 LEU 133 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 1sgoA19 LEU 133 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1sgoA19 LYS 134 H -0.01 0.27 -0.20 -0.55 8.42 7.92 1sgoA19 LYS 134 HA -0.01 0.37 0.48 -0.75 4.32 4.41 1sgoA19 LYS 134 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 1sgoA19 LYS 134 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1sgoA19 LYS 134 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 1sgoA19 LYS 134 HG3 -0.01 0.04 0.06 -0.04 1.46 1.50 1sgoA19 LYS 134 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1sgoA19 LYS 134 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1sgoA19 LYS 134 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1sgoA19 LYS 134 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1sgoA19 ARG 135 H -0.01 0.38 -0.27 -0.55 8.46 8.01 1sgoA19 ARG 135 HA -0.01 0.07 0.60 -0.75 4.34 4.25 1sgoA19 ARG 135 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1sgoA19 ARG 135 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.75 1sgoA19 ARG 135 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1sgoA19 ARG 135 HG3 -0.02 0.31 -0.09 -0.04 1.67 1.83 1sgoA19 ARG 135 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1sgoA19 ARG 135 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1sgoA19 ASP 136 H -0.01 0.23 -0.41 -0.55 8.40 7.66 1sgoA19 ASP 136 HA -0.01 0.08 0.82 -0.75 4.63 4.77 1sgoA19 ASP 136 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1sgoA19 ASP 136 HB3 -0.01 0.11 0.18 -0.04 2.70 2.94 1sgoA19 GLY 137 H -0.01 0.64 0.05 -0.55 8.43 8.57 1sgoA19 GLY 137 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 1sgoA19 GLY 137 HA3 -0.01 -0.05 0.46 -0.51 4.01 3.90 1sgoA19 GLN 138 H -0.01 0.22 0.15 -0.55 8.47 8.29 1sgoA19 GLN 138 HA -0.01 0.15 0.68 -0.75 4.36 4.43 1sgoA19 GLN 138 HB2 -0.00 -0.19 0.14 -0.04 2.15 2.05 1sgoA19 GLN 138 HB3 -0.01 0.13 -0.20 -0.04 2.02 1.91 1sgoA19 GLN 138 HG2 -0.00 -0.04 -0.06 -0.04 2.40 2.25 1sgoA19 GLN 138 HG3 -0.00 0.07 -0.18 -0.04 2.39 2.24 1sgoA19 GLN 138 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 1sgoA19 GLN 138 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 1sgoA19 SER 139 H -0.01 0.10 0.05 -0.55 8.46 8.06 1sgoA19 SER 139 HA -0.00 0.27 0.75 -0.75 4.49 4.75 1sgoA19 SER 139 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1sgoA19 SER 139 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97