============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 3.616 -12.814 -5.660 -99.200 -91.000 HIS 7 0.900 10.091 -13.274 -4.723 -99.200 -91.000 TRP 14 1.040 7.012 -4.111 -2.631 -99.200 -91.000 TRP6 14 1.020 5.008 -5.181 -3.215 -99.200 -91.000 TRP 24 1.040 3.403 14.375 -8.633 -99.200 -91.000 TRP6 24 1.020 3.814 14.463 -10.940 -99.200 -91.000 PHE 43 1.000 -1.348 9.740 1.525 -99.200 -91.000 HIS 58 0.900 0.781 -14.509 -12.230 -99.200 -91.000 TRP 61 1.040 -3.133 -5.527 1.180 -99.200 -91.000 TRP6 61 1.020 -4.829 -5.675 2.792 -99.200 -91.000 TYR 69 0.840 -12.352 -6.953 -3.570 -99.200 -91.000 HIS 70 0.900 -8.572 -10.081 -4.502 -99.200 -91.000 PHE 71 1.000 -1.855 -4.295 -8.343 -99.200 -91.000 TRP 78 1.040 -0.390 -5.697 -12.231 -99.200 -91.000 TRP6 78 1.020 -0.302 -7.595 -10.855 -99.200 -91.000 PHE 87 1.000 -0.273 -0.618 -10.917 -99.200 -91.000 TRP 88 1.040 -0.395 2.103 -13.889 -99.200 -91.000 TRP6 88 1.020 1.564 2.053 -12.598 -99.200 -91.000 PHE 105 1.000 0.391 6.597 -7.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1soyA1 MET 1 HA 0.03 0.05 0.19 -0.75 4.52 4.03 1soyA1 MET 1 HB2 0.02 -0.13 0.19 -0.04 2.15 2.18 1soyA1 MET 1 HB3 0.01 0.05 0.10 -0.04 2.03 2.15 1soyA1 MET 1 HG2 0.01 0.01 0.06 -0.04 2.63 2.68 1soyA1 MET 1 HG3 0.01 0.03 0.06 -0.04 2.56 2.61 1soyA1 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.10 1soyA1 ASN 2 H 0.03 0.12 0.16 -0.55 8.53 8.29 1soyA1 ASN 2 HA 0.11 0.16 0.64 -0.75 4.76 4.92 1soyA1 ASN 2 HB2 0.01 0.09 0.06 -0.04 2.88 2.99 1soyA1 ASN 2 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 1soyA1 ASN 2 HD21 -0.04 -0.02 0.07 -0.04 7.03 7.00 1soyA1 ASN 2 HD22 -0.03 0.02 0.08 -0.04 7.74 7.78 1soyA1 ASP 3 H 0.06 0.13 0.16 -0.55 8.40 8.21 1soyA1 ASP 3 HA 0.15 0.10 0.38 -0.75 4.63 4.51 1soyA1 ASP 3 HB2 0.06 0.07 0.19 -0.04 2.71 2.99 1soyA1 ASP 3 HB3 0.09 -0.01 0.12 -0.04 2.70 2.87 1soyA1 SER 4 H 0.11 0.14 -0.29 -0.55 8.46 7.87 1soyA1 SER 4 HA 0.13 0.06 0.47 -0.75 4.49 4.40 1soyA1 SER 4 HB2 0.06 0.03 -0.06 -0.04 3.95 3.94 1soyA1 SER 4 HB3 0.06 0.01 0.03 -0.04 3.93 3.98 1soyA1 GLU 5 H 0.14 0.22 -0.36 -0.55 8.60 8.05 1soyA1 GLU 5 HA 0.10 0.03 0.48 -0.75 4.29 4.15 1soyA1 GLU 5 HB2 0.15 0.25 0.23 -0.04 2.09 2.69 1soyA1 GLU 5 HB3 0.26 0.08 0.23 -0.04 1.99 2.52 1soyA1 GLU 5 HG2 0.32 -0.00 0.02 -0.04 2.34 2.64 1soyA1 GLU 5 HG3 0.05 -0.08 -0.01 -0.04 2.34 2.26 1soyA1 PHE 6 H 0.30 0.75 0.10 -0.55 8.34 8.94 1soyA1 PHE 6 HA 0.02 -0.04 0.46 -0.75 4.62 4.30 1soyA1 PHE 6 HB2 0.06 0.33 0.11 -0.04 3.15 3.61 1soyA1 PHE 6 HB3 -0.07 0.05 0.11 -0.04 3.06 3.12 1soyA1 PHE 6 HD2 -0.12 0.04 -0.01 -0.04 7.28 7.14 1soyA1 PHE 6 HE2 -0.04 -0.08 -0.14 -0.04 7.38 7.09 1soyA1 PHE 6 HZ -0.01 0.03 -0.10 -0.04 7.32 7.20 1soyA1 HIS 7 H 0.19 0.57 -0.21 -0.55 8.41 8.41 1soyA1 HIS 7 HA -0.20 -0.01 0.49 -0.75 4.63 4.16 1soyA1 HIS 7 HB2 0.02 0.10 0.19 -0.04 3.26 3.54 1soyA1 HIS 7 HB3 -0.04 -0.04 -0.00 -0.04 3.20 3.07 1soyA1 HIS 7 HD2 0.07 0.05 0.01 -0.04 6.97 7.05 1soyA1 HIS 7 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.63 1soyA1 ARG 8 H 0.08 0.57 -0.12 -0.55 8.46 8.43 1soyA1 ARG 8 HA 0.04 0.02 0.52 -0.75 4.34 4.16 1soyA1 ARG 8 HB2 0.06 0.16 0.18 -0.04 1.90 2.26 1soyA1 ARG 8 HB3 0.06 0.03 0.08 -0.04 1.80 1.92 1soyA1 ARG 8 HG2 0.05 -0.00 0.00 -0.04 1.67 1.68 1soyA1 ARG 8 HG3 0.05 -0.06 0.09 -0.04 1.67 1.71 1soyA1 ARG 8 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1soyA1 ARG 8 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 1soyA1 LEU 9 H 0.02 0.63 -0.06 -0.55 8.37 8.41 1soyA1 LEU 9 HA 0.12 0.01 0.56 -0.75 4.35 4.28 1soyA1 LEU 9 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1soyA1 LEU 9 HB3 0.27 -0.09 -0.02 -0.04 1.64 1.76 1soyA1 LEU 9 HG 0.05 0.12 0.05 -0.04 1.64 1.82 1soyA1 LEU 9 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1soyA1 LEU 9 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.00 1soyA1 ALA 10 H -0.25 0.74 -0.06 -0.55 8.40 8.28 1soyA1 ALA 10 HA -0.15 -0.07 0.37 -0.75 4.34 3.74 1soyA1 ALA 10 HB3 -0.78 0.03 0.11 -0.04 1.41 0.72 1soyA1 ASP 11 H -0.08 0.71 -0.07 -0.55 8.40 8.41 1soyA1 ASP 11 HA 0.03 -0.03 0.45 -0.75 4.63 4.31 1soyA1 ASP 11 HB2 0.02 0.17 0.22 -0.04 2.71 3.08 1soyA1 ASP 11 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.68 1soyA1 GLN 12 H 0.08 0.52 -0.18 -0.55 8.47 8.35 1soyA1 GLN 12 HA 0.13 0.01 0.47 -0.75 4.36 4.22 1soyA1 GLN 12 HB2 0.16 -0.06 0.09 -0.04 2.15 2.30 1soyA1 GLN 12 HB3 0.12 0.02 0.12 -0.04 2.02 2.24 1soyA1 GLN 12 HG2 0.13 0.16 0.23 -0.04 2.40 2.89 1soyA1 GLN 12 HG3 0.19 -0.02 -0.03 -0.04 2.39 2.48 1soyA1 GLN 12 HE21 0.26 -0.03 -0.07 -0.04 6.97 7.09 1soyA1 GLN 12 HE22 0.22 -0.02 -0.03 -0.04 7.69 7.83 1soyA1 LEU 13 H 0.16 0.56 -0.10 -0.55 8.37 8.44 1soyA1 LEU 13 HA 0.15 -0.00 0.51 -0.75 4.35 4.26 1soyA1 LEU 13 HB2 0.30 0.13 0.20 -0.04 1.64 2.23 1soyA1 LEU 13 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.41 1soyA1 LEU 13 HG 0.04 0.25 0.05 -0.04 1.64 1.94 1soyA1 LEU 13 HD13 -0.36 -0.03 -0.14 -0.04 0.93 0.36 1soyA1 LEU 13 HD23 -0.36 -0.03 -0.04 -0.04 0.89 0.42 1soyA1 TRP 14 H 0.53 0.68 0.05 -0.55 7.97 8.68 1soyA1 TRP 14 HA -0.04 -0.04 0.30 -0.75 4.62 4.08 1soyA1 TRP 14 HB2 -0.04 0.22 0.13 -0.04 3.23 3.50 1soyA1 TRP 14 HB3 -0.02 -0.01 -0.05 -0.04 3.23 3.12 1soyA1 TRP 14 HD1 -0.02 0.02 -0.07 -0.04 7.22 7.10 1soyA1 TRP 14 HE1 -0.04 -0.05 -0.45 -0.04 10.20 9.62 1soyA1 TRP 14 HE3 -0.18 0.10 0.11 -0.04 7.59 7.58 1soyA1 TRP 14 HZ2 -0.06 0.21 -0.28 -0.04 7.44 7.26 1soyA1 TRP 14 HZ3 -0.30 -0.04 -0.04 -0.04 7.13 6.70 1soyA1 TRP 14 HH2 -0.12 -0.03 -0.16 -0.04 7.19 6.84 1soyA1 LEU 15 H 0.23 0.58 -0.15 -0.55 8.37 8.49 1soyA1 LEU 15 HA 0.13 0.01 0.48 -0.75 4.35 4.21 1soyA1 LEU 15 HB2 0.12 0.02 0.13 -0.04 1.64 1.87 1soyA1 LEU 15 HB3 0.13 0.06 0.17 -0.04 1.64 1.96 1soyA1 LEU 15 HG 0.09 -0.00 -0.20 -0.04 1.64 1.49 1soyA1 LEU 15 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 1soyA1 LEU 15 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 1soyA1 THR 16 H 0.16 0.51 -0.05 -0.55 8.28 8.35 1soyA1 THR 16 HA 0.12 -0.00 0.32 -0.75 4.39 4.08 1soyA1 THR 16 HB 0.27 0.14 0.23 -0.04 4.32 4.91 1soyA1 THR 16 HG23 0.19 -0.02 -0.01 -0.04 1.22 1.34 1soyA1 ILE 17 H 0.14 0.75 -0.08 -0.55 8.25 8.50 1soyA1 ILE 17 HA 0.26 0.01 0.51 -0.75 4.18 4.21 1soyA1 ILE 17 HB -0.08 0.09 0.06 -0.04 1.89 1.92 1soyA1 ILE 17 HG12 0.19 -0.07 -0.00 -0.04 1.49 1.56 1soyA1 ILE 17 HG13 0.19 0.08 0.08 -0.04 1.21 1.52 1soyA1 ILE 17 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1soyA1 ILE 17 HD13 -0.21 -0.04 -0.10 -0.04 0.88 0.49 1soyA1 GLU 18 H 0.03 0.52 -0.07 -0.55 8.60 8.52 1soyA1 GLU 18 HA 0.02 -0.05 0.35 -0.75 4.29 3.87 1soyA1 GLU 18 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 1soyA1 GLU 18 HB3 0.05 0.12 0.23 -0.04 1.99 2.35 1soyA1 GLU 18 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.21 1soyA1 GLU 18 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1soyA1 GLU 19 H 0.08 0.66 -0.05 -0.55 8.60 8.74 1soyA1 GLU 19 HA 0.06 -0.01 0.41 -0.75 4.29 4.00 1soyA1 GLU 19 HB2 0.07 0.03 0.11 -0.04 2.09 2.25 1soyA1 GLU 19 HB3 0.08 0.08 0.13 -0.04 1.99 2.23 1soyA1 GLU 19 HG2 0.06 0.01 -0.17 -0.04 2.34 2.19 1soyA1 GLU 19 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 1soyA1 ARG 20 H 0.10 0.56 -0.14 -0.55 8.46 8.43 1soyA1 ARG 20 HA 0.06 -0.02 0.43 -0.75 4.34 4.05 1soyA1 ARG 20 HB2 0.07 0.05 0.20 -0.04 1.90 2.19 1soyA1 ARG 20 HB3 0.16 0.06 0.22 -0.04 1.80 2.21 1soyA1 ARG 20 HG2 -0.02 -0.10 0.06 -0.04 1.67 1.57 1soyA1 ARG 20 HG3 -0.26 -0.01 -0.20 -0.04 1.67 1.15 1soyA1 ARG 20 HD2 -0.10 -0.04 0.08 -0.04 3.22 3.12 1soyA1 ARG 20 HD3 -0.31 0.14 0.12 -0.04 3.22 3.12 1soyA1 LEU 21 H 0.09 0.50 -0.09 -0.55 8.37 8.33 1soyA1 LEU 21 HA 0.01 0.09 0.60 -0.75 4.35 4.31 1soyA1 LEU 21 HB2 0.09 -0.02 0.01 -0.04 1.64 1.67 1soyA1 LEU 21 HB3 0.09 -0.07 0.00 -0.04 1.64 1.62 1soyA1 LEU 21 HG 0.09 0.23 0.13 -0.04 1.64 2.05 1soyA1 LEU 21 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1soyA1 LEU 21 HD23 0.18 -0.05 -0.12 -0.04 0.89 0.86 1soyA1 ASP 22 H 0.06 0.60 0.03 -0.55 8.40 8.54 1soyA1 ASP 22 HA 0.05 0.02 0.62 -0.75 4.63 4.57 1soyA1 ASP 22 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 1soyA1 ASP 22 HB3 0.05 0.04 0.08 -0.04 2.70 2.82 1soyA1 ASP 23 H 0.08 0.38 -0.28 -0.55 8.40 8.02 1soyA1 ASP 23 HA 0.05 -0.03 0.49 -0.75 4.63 4.39 1soyA1 ASP 23 HB2 0.07 0.08 0.14 -0.04 2.71 2.96 1soyA1 ASP 23 HB3 0.13 0.13 0.21 -0.04 2.70 3.13 1soyA1 TRP 24 H 0.24 0.43 0.05 -0.55 7.97 8.14 1soyA1 TRP 24 HA -0.05 -0.09 0.40 -0.75 4.62 4.12 1soyA1 TRP 24 HB2 -0.11 0.07 0.18 -0.04 3.23 3.32 1soyA1 TRP 24 HB3 -0.11 0.01 0.11 -0.04 3.23 3.20 1soyA1 TRP 24 HD1 -0.09 0.26 -0.13 -0.04 7.22 7.22 1soyA1 TRP 24 HE1 -0.08 0.04 -0.01 -0.04 10.20 10.11 1soyA1 TRP 24 HE3 -0.08 0.04 0.02 -0.04 7.59 7.52 1soyA1 TRP 24 HZ2 -0.06 -0.03 -0.01 -0.04 7.44 7.29 1soyA1 TRP 24 HZ3 -0.07 -0.03 -0.01 -0.04 7.13 6.97 1soyA1 TRP 24 HH2 -0.06 -0.04 -0.02 -0.04 7.19 7.03 1soyA1 ASP 25 H -0.43 -0.01 0.13 -0.55 8.40 7.55 1soyA1 ASP 25 HA 0.00 0.22 0.63 -0.75 4.63 4.72 1soyA1 ASP 25 HB2 -0.22 -0.05 0.18 -0.04 2.71 2.58 1soyA1 ASP 25 HB3 -0.08 -0.00 0.21 -0.04 2.70 2.79 1soyA1 GLY 26 H -0.05 0.23 0.16 -0.55 8.43 8.22 1soyA1 GLY 26 HA2 0.07 -0.02 0.26 -0.51 4.01 3.82 1soyA1 GLY 26 HA3 0.07 0.11 0.30 -0.51 4.01 3.99 1soyA1 ASP 27 H 0.03 0.05 0.06 -0.55 8.40 7.99 1soyA1 ASP 27 HA 0.00 0.12 0.80 -0.75 4.63 4.80 1soyA1 ASP 27 HB2 0.00 -0.03 0.03 -0.04 2.71 2.68 1soyA1 ASP 27 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 1soyA1 SER 28 H 0.01 -0.06 0.05 -0.55 8.46 7.92 1soyA1 SER 28 HA 0.03 0.11 0.54 -0.75 4.49 4.42 1soyA1 SER 28 HB2 -0.00 0.26 0.21 -0.04 3.95 4.38 1soyA1 SER 28 HB3 0.05 0.07 0.13 -0.04 3.93 4.13 1soyA1 ASP 29 H 0.08 -0.09 0.21 -0.55 8.40 8.05 1soyA1 ASP 29 HA 0.06 0.29 0.80 -0.75 4.63 5.01 1soyA1 ASP 29 HB2 0.04 0.02 0.05 -0.04 2.71 2.78 1soyA1 ASP 29 HB3 0.05 -0.07 0.03 -0.04 2.70 2.68 1soyA1 ILE 30 H 0.05 0.30 0.11 -0.55 8.25 8.17 1soyA1 ILE 30 HA 0.08 0.17 0.77 -0.75 4.18 4.44 1soyA1 ILE 30 HB 0.14 0.04 -0.28 -0.04 1.89 1.75 1soyA1 ILE 30 HG12 0.09 0.22 -0.14 -0.04 1.49 1.62 1soyA1 ILE 30 HG13 0.04 -0.12 -0.30 -0.04 1.21 0.79 1soyA1 ILE 30 HG23 0.07 0.06 0.00 -0.04 0.93 1.02 1soyA1 ILE 30 HD13 0.09 0.00 -0.15 -0.04 0.88 0.78 1soyA1 ASP 31 H -0.03 0.80 0.26 -0.55 8.40 8.89 1soyA1 ASP 31 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1soyA1 ASP 31 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1soyA1 ASP 31 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.69 1soyA1 CYS 32 H -0.00 0.19 0.06 -0.55 8.50 8.20 1soyA1 CYS 32 HA -0.05 0.07 0.92 -0.75 4.58 4.77 1soyA1 CYS 32 HB2 -0.02 -0.01 0.04 -0.04 2.97 2.93 1soyA1 CYS 32 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 1soyA1 GLU 33 H -0.05 0.63 0.38 -0.55 8.60 9.02 1soyA1 GLU 33 HA -0.01 0.13 0.86 -0.75 4.29 4.52 1soyA1 GLU 33 HB2 -0.03 -0.01 0.24 -0.04 2.09 2.24 1soyA1 GLU 33 HB3 -0.01 -0.04 -0.09 -0.04 1.99 1.82 1soyA1 GLU 33 HG2 -0.03 0.05 -0.12 -0.04 2.34 2.20 1soyA1 GLU 33 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 1soyA1 ILE 34 H 0.02 0.29 0.14 -0.55 8.25 8.14 1soyA1 ILE 34 HA 0.05 0.23 1.02 -0.75 4.18 4.72 1soyA1 ILE 34 HB 0.05 0.02 -0.04 -0.04 1.89 1.88 1soyA1 ILE 34 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.49 1soyA1 ILE 34 HG13 0.08 -0.03 -0.18 -0.04 1.21 1.04 1soyA1 ILE 34 HG23 0.03 0.01 0.07 -0.04 0.93 1.01 1soyA1 ILE 34 HD13 0.21 0.03 0.07 -0.04 0.88 1.15 1soyA1 ASN 35 H 0.09 0.74 0.30 -0.55 8.53 9.12 1soyA1 ASN 35 HA 0.04 0.18 0.77 -0.75 4.76 5.01 1soyA1 ASN 35 HB2 0.03 -0.00 -0.17 -0.04 2.88 2.70 1soyA1 ASN 35 HB3 0.04 0.01 -0.05 -0.04 2.79 2.75 1soyA1 ASN 35 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 1soyA1 ASN 35 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1soyA1 GLY 36 H 0.03 0.17 0.10 -0.55 8.43 8.19 1soyA1 GLY 36 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 1soyA1 GLY 36 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 1soyA1 GLY 37 H 0.06 0.29 0.40 -0.55 8.43 8.63 1soyA1 GLY 37 HA2 -0.18 -0.01 0.34 -0.51 4.01 3.66 1soyA1 GLY 37 HA3 -0.04 0.10 0.73 -0.51 4.01 4.29 1soyA1 VAL 38 H 0.28 0.51 -0.11 -0.55 8.24 8.36 1soyA1 VAL 38 HA 0.30 0.29 0.99 -0.75 4.13 4.95 1soyA1 VAL 38 HB 0.08 -0.18 -0.18 -0.04 2.12 1.80 1soyA1 VAL 38 HG13 0.04 0.02 -0.18 -0.04 0.97 0.80 1soyA1 VAL 38 HG23 0.04 0.03 -0.37 -0.04 0.95 0.61 1soyA1 LEU 39 H -0.08 0.68 0.35 -0.55 8.37 8.77 1soyA1 LEU 39 HA -0.07 0.33 0.93 -0.75 4.35 4.78 1soyA1 LEU 39 HB2 -0.62 -0.07 0.12 -0.04 1.64 1.02 1soyA1 LEU 39 HB3 -0.28 -0.02 0.02 -0.04 1.64 1.32 1soyA1 LEU 39 HG -0.71 -0.06 -0.14 -0.04 1.64 0.68 1soyA1 LEU 39 HD13 -0.59 0.01 0.02 -0.04 0.93 0.33 1soyA1 LEU 39 HD23 -0.05 0.02 0.14 -0.04 0.89 0.95 1soyA1 THR 40 H -0.07 0.60 0.23 -0.55 8.28 8.50 1soyA1 THR 40 HA -0.07 0.28 0.92 -0.75 4.39 4.76 1soyA1 THR 40 HB -0.05 -0.03 0.07 -0.04 4.32 4.28 1soyA1 THR 40 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1soyA1 ILE 41 H -0.12 0.51 0.24 -0.55 8.25 8.33 1soyA1 ILE 41 HA -0.12 0.09 0.64 -0.75 4.18 4.04 1soyA1 ILE 41 HB -0.09 -0.12 0.27 -0.04 1.89 1.92 1soyA1 ILE 41 HG12 -0.05 0.06 -0.09 -0.04 1.49 1.37 1soyA1 ILE 41 HG13 -0.12 -0.06 -0.15 -0.04 1.21 0.84 1soyA1 ILE 41 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1soyA1 ILE 41 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 1soyA1 THR 42 H -0.21 0.55 0.36 -0.55 8.28 8.43 1soyA1 THR 42 HA -0.57 0.19 0.88 -0.75 4.39 4.13 1soyA1 THR 42 HB -0.13 0.06 0.13 -0.04 4.32 4.35 1soyA1 THR 42 HG23 -0.10 0.06 -0.13 -0.04 1.22 1.01 1soyA1 PHE 43 H -0.66 0.52 0.24 -0.55 8.34 7.88 1soyA1 PHE 43 HA 0.02 0.30 0.75 -0.75 4.62 4.94 1soyA1 PHE 43 HB2 0.02 -0.15 0.03 -0.04 3.15 3.00 1soyA1 PHE 43 HB3 0.02 0.06 0.19 -0.04 3.06 3.29 1soyA1 PHE 43 HD2 0.02 0.03 -0.16 -0.04 7.28 7.13 1soyA1 PHE 43 HE2 0.03 -0.06 -0.22 -0.04 7.38 7.08 1soyA1 PHE 43 HZ 0.03 -0.09 -0.07 -0.04 7.32 7.15 1soyA1 GLU 44 H 0.17 0.17 0.17 -0.55 8.60 8.57 1soyA1 GLU 44 HA 0.06 0.15 0.37 -0.75 4.29 4.11 1soyA1 GLU 44 HB2 0.05 0.08 0.12 -0.04 2.09 2.29 1soyA1 GLU 44 HB3 0.08 -0.19 0.22 -0.04 1.99 2.06 1soyA1 GLU 44 HG2 0.05 -0.05 0.11 -0.04 2.34 2.40 1soyA1 GLU 44 HG3 0.06 0.03 -0.07 -0.04 2.34 2.32 1soyA1 ASN 45 H 0.16 0.04 -0.18 -0.55 8.53 8.00 1soyA1 ASN 45 HA 0.06 0.11 0.50 -0.75 4.76 4.68 1soyA1 ASN 45 HB2 0.07 0.06 0.14 -0.04 2.88 3.11 1soyA1 ASN 45 HB3 0.18 -0.05 0.06 -0.04 2.79 2.94 1soyA1 ASN 45 HD21 0.03 0.01 0.08 -0.04 7.03 7.10 1soyA1 ASN 45 HD22 0.03 -0.02 0.07 -0.04 7.74 7.77 1soyA1 GLY 46 H 0.09 0.41 -0.48 -0.55 8.43 7.91 1soyA1 GLY 46 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 1soyA1 GLY 46 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 1soyA1 SER 47 H 0.16 -0.01 -0.50 -0.55 8.46 7.56 1soyA1 SER 47 HA 0.07 0.15 0.66 -0.75 4.49 4.62 1soyA1 SER 47 HB2 0.25 0.01 0.02 -0.04 3.95 4.19 1soyA1 SER 47 HB3 0.21 -0.06 0.08 -0.04 3.93 4.12 1soyA1 LYS 48 H 0.11 0.24 0.17 -0.55 8.42 8.39 1soyA1 LYS 48 HA -0.42 0.26 0.89 -0.75 4.32 4.29 1soyA1 LYS 48 HB2 -0.15 0.00 -0.20 -0.04 1.87 1.49 1soyA1 LYS 48 HB3 -0.16 0.12 -0.50 -0.04 1.79 1.21 1soyA1 LYS 48 HG2 -0.00 -0.06 -0.12 -0.04 1.46 1.23 1soyA1 LYS 48 HG3 -0.01 -0.04 -0.35 -0.04 1.46 1.01 1soyA1 LYS 48 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.46 1soyA1 LYS 48 HD3 -0.04 -0.02 -0.20 -0.04 1.68 1.38 1soyA1 LYS 48 HE2 -0.04 0.12 -0.18 -0.04 2.99 2.85 1soyA1 LYS 48 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.93 1soyA1 ILE 49 H -0.14 0.53 0.34 -0.55 8.25 8.43 1soyA1 ILE 49 HA -0.02 0.24 1.03 -0.75 4.18 4.68 1soyA1 ILE 49 HB -0.07 -0.10 0.09 -0.04 1.89 1.77 1soyA1 ILE 49 HG12 0.09 0.11 0.11 -0.04 1.49 1.76 1soyA1 ILE 49 HG13 0.09 -0.01 0.02 -0.04 1.21 1.27 1soyA1 ILE 49 HG23 -0.11 -0.00 -0.03 -0.04 0.93 0.74 1soyA1 ILE 49 HD13 0.18 -0.01 -0.18 -0.04 0.88 0.82 1soyA1 ILE 50 H -0.05 0.82 0.35 -0.55 8.25 8.82 1soyA1 ILE 50 HA 0.07 0.18 0.93 -0.75 4.18 4.60 1soyA1 ILE 50 HB 0.29 -0.14 0.20 -0.04 1.89 2.19 1soyA1 ILE 50 HG12 0.06 0.08 -0.14 -0.04 1.49 1.44 1soyA1 ILE 50 HG13 0.20 -0.00 -0.08 -0.04 1.21 1.29 1soyA1 ILE 50 HG23 0.40 -0.00 -0.15 -0.04 0.93 1.14 1soyA1 ILE 50 HD13 0.05 0.02 -0.27 -0.04 0.88 0.63 1soyA1 ILE 51 H 0.02 0.74 0.36 -0.55 8.25 8.82 1soyA1 ILE 51 HA 0.18 0.13 0.99 -0.75 4.18 4.73 1soyA1 ILE 51 HB -0.41 -0.05 0.17 -0.04 1.89 1.56 1soyA1 ILE 51 HG12 -0.23 0.08 -0.35 -0.04 1.49 0.95 1soyA1 ILE 51 HG13 -0.21 -0.00 -0.33 -0.04 1.21 0.63 1soyA1 ILE 51 HG23 -0.58 0.04 0.02 -0.04 0.93 0.36 1soyA1 ILE 51 HD13 -0.44 -0.01 -0.06 -0.04 0.88 0.32 1soyA1 ASN 52 H 0.54 0.45 0.34 -0.55 8.53 9.31 1soyA1 ASN 52 HA 0.30 0.30 0.71 -0.75 4.76 5.31 1soyA1 ASN 52 HB2 -0.03 0.10 -0.10 -0.04 2.88 2.80 1soyA1 ASN 52 HB3 -0.51 -0.07 -0.15 -0.04 2.79 2.02 1soyA1 ASN 52 HD21 -0.57 -0.06 -0.08 -0.04 7.03 6.28 1soyA1 ASN 52 HD22 -0.24 0.04 -0.01 -0.04 7.74 7.49 1soyA1 ARG 53 H 0.04 0.33 0.26 -0.55 8.46 8.54 1soyA1 ARG 53 HA 0.23 -0.07 1.05 -0.75 4.34 4.80 1soyA1 ARG 53 HB2 0.26 0.08 0.00 -0.04 1.90 2.21 1soyA1 ARG 53 HB3 0.23 -0.03 -0.10 -0.04 1.80 1.86 1soyA1 ARG 53 HG2 0.17 0.10 0.10 -0.04 1.67 2.00 1soyA1 ARG 53 HG3 0.02 0.04 0.15 -0.04 1.67 1.84 1soyA1 ARG 53 HD2 -0.67 -0.06 -0.03 -0.04 3.22 2.42 1soyA1 ARG 53 HD3 -0.46 0.00 0.08 -0.04 3.22 2.80 1soyA1 GLN 54 H 0.19 0.42 0.22 -0.55 8.47 8.75 1soyA1 GLN 54 HA -0.02 0.16 0.64 -0.75 4.36 4.39 1soyA1 GLN 54 HB2 0.08 0.06 0.04 -0.04 2.15 2.28 1soyA1 GLN 54 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1soyA1 GLN 54 HG2 0.12 -0.06 -0.27 -0.04 2.40 2.15 1soyA1 GLN 54 HG3 0.12 -0.02 -0.16 -0.04 2.39 2.29 1soyA1 GLN 54 HE21 0.08 -0.04 -0.07 -0.04 6.97 6.90 1soyA1 GLN 54 HE22 0.03 0.03 -0.07 -0.04 7.69 7.65 1soyA1 GLU 55 H -0.06 0.04 0.15 -0.55 8.60 8.18 1soyA1 GLU 55 HA -0.15 0.20 0.37 -0.75 4.29 3.96 1soyA1 GLU 55 HB2 -0.15 -0.14 0.02 -0.04 2.09 1.77 1soyA1 GLU 55 HB3 -0.15 0.07 -0.08 -0.04 1.99 1.79 1soyA1 GLU 55 HG2 -0.07 -0.06 0.06 -0.04 2.34 2.24 1soyA1 GLU 55 HG3 -0.07 0.03 -0.00 -0.04 2.34 2.25 1soyA1 PRO 56 HA -1.26 0.14 0.64 -0.51 4.44 3.45 1soyA1 PRO 56 HB2 -0.11 -0.06 0.21 -0.04 2.28 2.29 1soyA1 PRO 56 HB3 -0.16 0.07 0.13 -0.04 2.02 2.02 1soyA1 PRO 56 HG2 -0.11 -0.00 0.10 -0.04 2.03 1.98 1soyA1 PRO 56 HG3 -0.08 0.07 0.10 -0.04 2.03 2.08 1soyA1 PRO 56 HD2 -0.15 0.06 0.19 -0.04 3.68 3.73 1soyA1 PRO 56 HD3 -0.16 0.31 0.21 -0.04 3.65 3.98 1soyA1 LEU 57 H -0.55 0.54 -0.70 -0.55 8.37 7.12 1soyA1 LEU 57 HA -0.09 0.10 0.55 -0.75 4.35 4.16 1soyA1 LEU 57 HB2 -0.10 -0.05 0.05 -0.04 1.64 1.50 1soyA1 LEU 57 HB3 -0.11 0.08 0.10 -0.04 1.64 1.66 1soyA1 LEU 57 HG -0.14 -0.08 -0.35 -0.04 1.64 1.03 1soyA1 LEU 57 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.80 1soyA1 LEU 57 HD23 -0.08 0.04 0.03 -0.04 0.89 0.84 1soyA1 HIS 58 H 0.01 0.19 -0.00 -0.55 8.41 8.06 1soyA1 HIS 58 HA 0.36 0.15 0.54 -0.75 4.63 4.93 1soyA1 HIS 58 HB2 0.03 -0.01 0.24 -0.04 3.26 3.48 1soyA1 HIS 58 HB3 0.11 -0.02 0.13 -0.04 3.20 3.38 1soyA1 HIS 58 HD2 0.13 0.39 -0.15 -0.04 6.97 7.30 1soyA1 HIS 58 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 1soyA1 GLN 59 H 0.27 0.34 0.05 -0.55 8.47 8.58 1soyA1 GLN 59 HA 0.30 0.14 0.52 -0.75 4.36 4.57 1soyA1 GLN 59 HB2 0.03 0.05 -0.11 -0.04 2.15 2.08 1soyA1 GLN 59 HB3 0.02 -0.27 0.21 -0.04 2.02 1.94 1soyA1 GLN 59 HG2 0.06 -0.00 -0.06 -0.04 2.40 2.35 1soyA1 GLN 59 HG3 0.02 0.07 0.14 -0.04 2.39 2.58 1soyA1 GLN 59 HE21 -0.06 0.07 0.05 -0.04 6.97 6.99 1soyA1 GLN 59 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 1soyA1 VAL 60 H 0.39 0.40 0.30 -0.55 8.24 8.77 1soyA1 VAL 60 HA 0.32 0.02 1.01 -0.75 4.13 4.72 1soyA1 VAL 60 HB 0.27 0.01 0.08 -0.04 2.12 2.45 1soyA1 VAL 60 HG13 0.11 0.08 0.08 -0.04 0.97 1.20 1soyA1 VAL 60 HG23 0.27 -0.01 -0.17 -0.04 0.95 1.00 1soyA1 TRP 61 H 0.38 0.64 0.48 -0.55 7.97 8.93 1soyA1 TRP 61 HA 0.12 -0.01 0.94 -0.75 4.62 4.91 1soyA1 TRP 61 HB2 0.05 -0.02 -0.03 -0.04 3.23 3.19 1soyA1 TRP 61 HB3 0.05 0.00 -0.06 -0.04 3.23 3.19 1soyA1 TRP 61 HD1 -0.05 -0.25 0.04 -0.04 7.22 6.92 1soyA1 TRP 61 HE1 -0.06 0.19 -0.44 -0.04 10.20 9.85 1soyA1 TRP 61 HE3 -0.00 -0.04 -0.13 -0.04 7.59 7.38 1soyA1 TRP 61 HZ2 -0.02 0.01 -0.08 -0.04 7.44 7.30 1soyA1 TRP 61 HZ3 -0.03 0.01 -0.10 -0.04 7.13 6.97 1soyA1 TRP 61 HH2 -0.02 0.03 -0.08 -0.04 7.19 7.09 1soyA1 LEU 62 H -0.42 0.42 0.20 -0.55 8.37 8.03 1soyA1 LEU 62 HA -0.75 0.21 0.09 -0.75 4.35 3.15 1soyA1 LEU 62 HB2 -0.34 0.06 0.16 -0.04 1.64 1.47 1soyA1 LEU 62 HB3 -0.43 0.11 0.41 -0.04 1.64 1.69 1soyA1 LEU 62 HG -0.24 -0.06 -0.08 -0.04 1.64 1.22 1soyA1 LEU 62 HD13 -0.29 -0.01 -0.06 -0.04 0.93 0.54 1soyA1 LEU 62 HD23 -0.15 0.03 -0.07 -0.04 0.89 0.66 1soyA1 ALA 63 H -0.63 0.73 0.34 -0.55 8.40 8.29 1soyA1 ALA 63 HA -0.46 0.17 1.16 -0.75 4.34 4.46 1soyA1 ALA 63 HB3 -0.64 0.02 0.09 -0.04 1.41 0.83 1soyA1 THR 64 H -0.16 0.69 0.16 -0.55 8.28 8.42 1soyA1 THR 64 HA -0.03 0.29 0.71 -0.75 4.39 4.61 1soyA1 THR 64 HB -0.06 0.11 -0.19 -0.04 4.32 4.14 1soyA1 THR 64 HG23 -0.06 -0.04 -0.14 -0.04 1.22 0.94 1soyA1 LYS 65 H 0.00 0.15 0.13 -0.55 8.42 8.14 1soyA1 LYS 65 HA 0.01 0.15 0.39 -0.75 4.32 4.12 1soyA1 LYS 65 HB2 0.02 0.03 0.17 -0.04 1.87 2.04 1soyA1 LYS 65 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 1soyA1 LYS 65 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1soyA1 LYS 65 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 1soyA1 LYS 65 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.49 1soyA1 LYS 65 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1soyA1 LYS 65 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 1soyA1 LYS 65 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1soyA1 GLN 66 H -0.02 0.06 -0.04 -0.55 8.47 7.92 1soyA1 GLN 66 HA -0.01 0.19 0.46 -0.75 4.36 4.25 1soyA1 GLN 66 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 1soyA1 GLN 66 HB3 -0.01 -0.08 -0.01 -0.04 2.02 1.88 1soyA1 GLN 66 HG2 -0.00 0.03 0.16 -0.04 2.40 2.54 1soyA1 GLN 66 HG3 -0.00 0.05 0.07 -0.04 2.39 2.46 1soyA1 GLN 66 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 1soyA1 GLN 66 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1soyA1 GLY 67 H -0.04 0.17 -1.00 -0.55 8.43 7.02 1soyA1 GLY 67 HA2 -0.05 0.11 0.33 -0.51 4.01 3.88 1soyA1 GLY 67 HA3 -0.04 0.19 0.84 -0.51 4.01 4.49 1soyA1 GLY 68 H -0.04 0.21 -0.20 -0.55 8.43 7.86 1soyA1 GLY 68 HA2 -0.08 -0.06 0.30 -0.51 4.01 3.67 1soyA1 GLY 68 HA3 -0.24 0.25 1.02 -0.51 4.01 4.53 1soyA1 TYR 69 H -0.17 0.64 0.40 -0.55 8.29 8.60 1soyA1 TYR 69 HA -0.18 0.13 0.62 -0.75 4.56 4.37 1soyA1 TYR 69 HB2 -0.14 -0.01 -0.31 -0.04 3.06 2.56 1soyA1 TYR 69 HB3 -0.17 -0.07 0.02 -0.04 2.98 2.71 1soyA1 TYR 69 HD2 -0.41 0.06 0.11 -0.04 7.15 6.87 1soyA1 TYR 69 HE2 -0.18 0.05 0.02 -0.04 6.85 6.70 1soyA1 HIS 70 H -0.45 0.14 0.20 -0.55 8.41 7.75 1soyA1 HIS 70 HA 0.11 0.08 1.04 -0.75 4.63 5.10 1soyA1 HIS 70 HB2 0.21 0.19 0.23 -0.04 3.26 3.86 1soyA1 HIS 70 HB3 0.16 -0.01 0.15 -0.04 3.20 3.46 1soyA1 HIS 70 HD2 -0.05 0.04 0.04 -0.04 6.97 6.95 1soyA1 HIS 70 HE1 0.19 0.05 -0.03 -0.04 7.75 7.92 1soyA1 PHE 71 H 0.44 0.79 0.34 -0.55 8.34 9.36 1soyA1 PHE 71 HA 0.09 0.16 0.62 -0.75 4.62 4.73 1soyA1 PHE 71 HB2 -0.10 0.02 -0.20 -0.04 3.15 2.84 1soyA1 PHE 71 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.99 1soyA1 PHE 71 HD2 -0.56 -0.02 -0.13 -0.04 7.28 6.53 1soyA1 PHE 71 HE2 -1.67 -0.04 -0.09 -0.04 7.38 5.53 1soyA1 PHE 71 HZ -3.23 -0.02 -0.06 -0.04 7.32 3.97 1soyA1 ASP 72 H 0.08 0.52 0.27 -0.55 8.40 8.73 1soyA1 ASP 72 HA 0.26 0.17 0.90 -0.75 4.63 5.21 1soyA1 ASP 72 HB2 0.11 -0.02 -0.08 -0.04 2.71 2.67 1soyA1 ASP 72 HB3 0.07 0.07 0.08 -0.04 2.70 2.87 1soyA1 LEU 73 H -0.28 0.21 0.16 -0.55 8.37 7.92 1soyA1 LEU 73 HA -0.68 -0.02 0.66 -0.75 4.35 3.55 1soyA1 LEU 73 HB2 -1.97 -0.03 -0.01 -0.04 1.64 -0.42 1soyA1 LEU 73 HB3 -0.60 0.05 0.09 -0.04 1.64 1.13 1soyA1 LEU 73 HG -0.81 -0.08 -0.11 -0.04 1.64 0.61 1soyA1 LEU 73 HD13 -1.01 0.01 -0.07 -0.04 0.93 -0.18 1soyA1 LEU 73 HD23 -0.28 0.05 -0.33 -0.04 0.89 0.29 1soyA1 LYS 74 H -0.25 0.31 0.33 -0.55 8.42 8.25 1soyA1 LYS 74 HA -0.10 0.19 0.89 -0.75 4.32 4.55 1soyA1 LYS 74 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 1soyA1 LYS 74 HB3 -0.06 0.01 0.16 -0.04 1.79 1.86 1soyA1 LYS 74 HG2 -0.04 -0.03 -0.14 -0.04 1.46 1.21 1soyA1 LYS 74 HG3 -0.04 0.04 0.03 -0.04 1.46 1.45 1soyA1 LYS 74 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1soyA1 LYS 74 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1soyA1 LYS 74 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1soyA1 LYS 74 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 1soyA1 GLY 75 H -0.12 0.19 0.11 -0.55 8.43 8.06 1soyA1 GLY 75 HA2 -0.10 0.18 0.51 -0.51 4.01 4.09 1soyA1 GLY 75 HA3 -0.04 0.01 0.41 -0.51 4.01 3.87 1soyA1 ASP 76 H 0.01 0.19 0.12 -0.55 8.40 8.17 1soyA1 ASP 76 HA 0.05 0.18 0.56 -0.75 4.63 4.67 1soyA1 ASP 76 HB2 0.08 -0.01 0.08 -0.04 2.71 2.81 1soyA1 ASP 76 HB3 0.10 0.04 0.19 -0.04 2.70 2.98 1soyA1 GLU 77 H -0.03 0.19 -0.58 -0.55 8.60 7.64 1soyA1 GLU 77 HA 0.31 0.06 0.72 -0.75 4.29 4.62 1soyA1 GLU 77 HB2 0.18 0.12 -0.39 -0.04 2.09 1.96 1soyA1 GLU 77 HB3 0.09 -0.04 -0.07 -0.04 1.99 1.93 1soyA1 GLU 77 HG2 0.16 0.10 -0.02 -0.04 2.34 2.53 1soyA1 GLU 77 HG3 0.30 -0.06 0.11 -0.04 2.34 2.65 1soyA1 TRP 78 H 0.37 0.12 0.19 -0.55 7.97 8.11 1soyA1 TRP 78 HA -0.30 0.11 0.94 -0.75 4.62 4.61 1soyA1 TRP 78 HB2 -1.21 -0.10 0.07 -0.04 3.23 1.95 1soyA1 TRP 78 HB3 -1.46 0.14 -0.06 -0.04 3.23 1.81 1soyA1 TRP 78 HD1 -0.15 -0.05 -0.07 -0.04 7.22 6.90 1soyA1 TRP 78 HE1 -0.06 0.06 -0.09 -0.04 10.20 10.07 1soyA1 TRP 78 HE3 -0.89 -0.02 -0.64 -0.04 7.59 6.01 1soyA1 TRP 78 HZ2 -0.08 0.03 -0.08 -0.04 7.44 7.26 1soyA1 TRP 78 HZ3 0.02 0.13 -0.08 -0.04 7.13 7.15 1soyA1 TRP 78 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.06 1soyA1 ILE 79 H -0.07 0.87 0.35 -0.55 8.25 8.85 1soyA1 ILE 79 HA 0.02 0.08 0.62 -0.75 4.18 4.15 1soyA1 ILE 79 HB -0.01 0.02 -0.08 -0.04 1.89 1.77 1soyA1 ILE 79 HG12 -0.03 0.11 -0.18 -0.04 1.49 1.35 1soyA1 ILE 79 HG13 -0.00 -0.12 -0.67 -0.04 1.21 0.37 1soyA1 ILE 79 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 1soyA1 ILE 79 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 1soyA1 CYS 80 H 0.01 -0.00 -0.21 -0.55 8.50 7.75 1soyA1 CYS 80 HA 0.08 0.37 0.94 -0.75 4.58 5.22 1soyA1 CYS 80 HB2 -0.01 -0.14 0.11 -0.04 2.97 2.89 1soyA1 CYS 80 HB3 -0.04 -0.03 -0.07 -0.04 2.97 2.79 1soyA1 ASP 81 H 0.05 0.72 0.13 -0.55 8.40 8.75 1soyA1 ASP 81 HA -0.01 0.09 0.16 -0.75 4.63 4.11 1soyA1 ASP 81 HB2 0.23 0.01 -0.02 -0.04 2.71 2.88 1soyA1 ASP 81 HB3 -0.13 -0.06 0.08 -0.04 2.70 2.55 1soyA1 ARG 82 H -0.62 0.02 -0.18 -0.55 8.46 7.13 1soyA1 ARG 82 HA -1.30 0.07 0.32 -0.75 4.34 2.68 1soyA1 ARG 82 HB2 -0.57 -0.04 0.00 -0.04 1.90 1.25 1soyA1 ARG 82 HB3 -0.27 -0.17 0.01 -0.04 1.80 1.33 1soyA1 ARG 82 HG2 -0.52 0.07 -0.01 -0.04 1.67 1.17 1soyA1 ARG 82 HG3 -0.18 -0.00 -0.05 -0.04 1.67 1.40 1soyA1 ARG 82 HD2 -0.14 -0.11 -0.09 -0.04 3.22 2.84 1soyA1 ARG 82 HD3 -0.18 0.08 -0.25 -0.04 3.22 2.83 1soyA1 SER 83 H -0.18 -0.05 0.02 -0.55 8.46 7.71 1soyA1 SER 83 HA -0.10 0.23 0.65 -0.75 4.49 4.51 1soyA1 SER 83 HB2 -0.07 -0.06 -0.03 -0.04 3.95 3.76 1soyA1 SER 83 HB3 -0.05 0.04 0.10 -0.04 3.93 3.97 1soyA1 GLY 84 H -0.11 -0.16 -0.14 -0.55 8.43 7.46 1soyA1 GLY 84 HA2 -0.04 0.06 0.34 -0.51 4.01 3.85 1soyA1 GLY 84 HA3 -0.04 0.19 0.86 -0.51 4.01 4.52 1soyA1 GLU 85 H -0.04 0.51 0.22 -0.55 8.60 8.75 1soyA1 GLU 85 HA -0.01 0.31 0.81 -0.75 4.29 4.64 1soyA1 GLU 85 HB2 0.00 -0.12 0.23 -0.04 2.09 2.16 1soyA1 GLU 85 HB3 -0.00 0.09 0.16 -0.04 1.99 2.20 1soyA1 GLU 85 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.17 1soyA1 GLU 85 HG3 -0.04 0.06 0.01 -0.04 2.34 2.33 1soyA1 THR 86 H 0.04 0.23 0.18 -0.55 8.28 8.18 1soyA1 THR 86 HA 0.08 0.29 0.99 -0.75 4.39 4.99 1soyA1 THR 86 HB 0.08 -0.12 0.01 -0.04 4.32 4.24 1soyA1 THR 86 HG23 0.15 -0.04 -0.10 -0.04 1.22 1.19 1soyA1 PHE 87 H 0.17 0.93 0.22 -0.55 8.34 9.10 1soyA1 PHE 87 HA 0.03 0.09 0.32 -0.75 4.62 4.31 1soyA1 PHE 87 HB2 -0.19 0.08 0.21 -0.04 3.15 3.21 1soyA1 PHE 87 HB3 -0.39 -0.10 0.28 -0.04 3.06 2.80 1soyA1 PHE 87 HD2 -0.47 -0.08 -0.07 -0.04 7.28 6.62 1soyA1 PHE 87 HE2 -0.67 0.06 -0.05 -0.04 7.38 6.67 1soyA1 PHE 87 HZ -0.79 0.07 -0.03 -0.04 7.32 6.53 1soyA1 TRP 88 H -0.24 0.21 0.08 -0.55 7.97 7.47 1soyA1 TRP 88 HA -0.40 0.13 0.21 -0.75 4.62 3.81 1soyA1 TRP 88 HB2 -0.13 0.01 0.01 -0.04 3.23 3.09 1soyA1 TRP 88 HB3 -0.18 0.03 -0.03 -0.04 3.23 3.01 1soyA1 TRP 88 HD1 -0.08 -0.01 0.06 -0.04 7.22 7.15 1soyA1 TRP 88 HE1 -0.02 0.11 0.07 -0.04 10.20 10.31 1soyA1 TRP 88 HE3 -0.60 -0.05 -0.04 -0.04 7.59 6.85 1soyA1 TRP 88 HZ2 0.02 0.04 -0.00 -0.04 7.44 7.45 1soyA1 TRP 88 HZ3 -0.18 0.04 -0.05 -0.04 7.13 6.91 1soyA1 TRP 88 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 1soyA1 ASP 89 H 0.19 0.05 -0.38 -0.55 8.40 7.71 1soyA1 ASP 89 HA 0.10 0.13 0.48 -0.75 4.63 4.59 1soyA1 ASP 89 HB2 0.11 0.02 0.02 -0.04 2.71 2.81 1soyA1 ASP 89 HB3 0.09 -0.01 -0.00 -0.04 2.70 2.73 1soyA1 LEU 90 H 0.08 0.49 -0.04 -0.55 8.37 8.36 1soyA1 LEU 90 HA 0.03 0.08 0.56 -0.75 4.35 4.27 1soyA1 LEU 90 HB2 0.03 -0.12 0.21 -0.04 1.64 1.72 1soyA1 LEU 90 HB3 0.04 0.15 0.17 -0.04 1.64 1.96 1soyA1 LEU 90 HG -0.00 -0.01 -0.12 -0.04 1.64 1.47 1soyA1 LEU 90 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 1soyA1 LEU 90 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1soyA1 LEU 91 H 0.02 0.53 0.02 -0.55 8.37 8.39 1soyA1 LEU 91 HA -0.06 -0.01 0.48 -0.75 4.35 4.00 1soyA1 LEU 91 HB2 -0.12 0.03 0.08 -0.04 1.64 1.59 1soyA1 LEU 91 HB3 -0.25 0.03 0.04 -0.04 1.64 1.42 1soyA1 LEU 91 HG -0.88 0.03 -0.15 -0.04 1.64 0.59 1soyA1 LEU 91 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.68 1soyA1 LEU 91 HD23 -0.64 -0.00 -0.08 -0.04 0.89 0.13 1soyA1 GLU 92 H 0.09 0.34 -0.35 -0.55 8.60 8.13 1soyA1 GLU 92 HA 0.29 0.10 0.67 -0.75 4.29 4.60 1soyA1 GLU 92 HB2 0.20 0.05 0.27 -0.04 2.09 2.57 1soyA1 GLU 92 HB3 0.09 0.11 0.28 -0.04 1.99 2.43 1soyA1 GLU 92 HG2 0.03 -0.02 0.10 -0.04 2.34 2.41 1soyA1 GLU 92 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1soyA1 GLN 93 H 0.05 0.50 0.02 -0.55 8.47 8.48 1soyA1 GLN 93 HA 0.01 -0.00 0.35 -0.75 4.36 3.97 1soyA1 GLN 93 HB2 0.02 0.08 0.21 -0.04 2.15 2.41 1soyA1 GLN 93 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1soyA1 GLN 93 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1soyA1 GLN 93 HG3 0.03 0.18 0.14 -0.04 2.39 2.70 1soyA1 GLN 93 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1soyA1 GLN 93 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.65 1soyA1 ALA 94 H 0.02 0.65 -0.16 -0.55 8.40 8.36 1soyA1 ALA 94 HA 0.01 -0.05 0.52 -0.75 4.34 4.06 1soyA1 ALA 94 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 1soyA1 ALA 95 H 0.10 0.66 0.04 -0.55 8.40 8.65 1soyA1 ALA 95 HA 0.09 -0.01 0.43 -0.75 4.34 4.10 1soyA1 ALA 95 HB3 0.26 0.02 0.16 -0.04 1.41 1.81 1soyA1 THR 96 H 0.02 0.75 0.13 -0.55 8.28 8.64 1soyA1 THR 96 HA -0.07 0.22 0.54 -0.75 4.39 4.32 1soyA1 THR 96 HB -0.01 0.09 0.05 -0.04 4.32 4.41 1soyA1 THR 96 HG23 -0.02 -0.03 -0.34 -0.04 1.22 0.79 1soyA1 GLN 97 H -0.04 0.48 -0.27 -0.55 8.47 8.10 1soyA1 GLN 97 HA -0.05 0.05 0.49 -0.75 4.36 4.09 1soyA1 GLN 97 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 1soyA1 GLN 97 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 1soyA1 GLN 97 HG2 -0.02 0.18 0.25 -0.04 2.40 2.78 1soyA1 GLN 97 HG3 -0.02 -0.05 -0.10 -0.04 2.39 2.18 1soyA1 GLN 97 HE21 -0.00 0.36 -0.28 -0.04 6.97 7.01 1soyA1 GLN 97 HE22 -0.00 -0.10 -0.08 -0.04 7.69 7.46 1soyA1 GLN 98 H -0.13 0.42 -0.09 -0.55 8.47 8.12 1soyA1 GLN 98 HA -0.08 0.10 0.72 -0.75 4.36 4.35 1soyA1 GLN 98 HB2 -0.21 0.05 0.09 -0.04 2.15 2.05 1soyA1 GLN 98 HB3 0.07 -0.09 -0.00 -0.04 2.02 1.96 1soyA1 GLN 98 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1soyA1 GLN 98 HG3 0.02 0.18 0.09 -0.04 2.39 2.64 1soyA1 GLN 98 HE21 0.07 0.06 0.02 -0.04 6.97 7.09 1soyA1 GLN 98 HE22 0.08 0.07 -0.01 -0.04 7.69 7.79 1soyA1 ALA 99 H -0.51 0.72 0.09 -0.55 8.40 8.16 1soyA1 ALA 99 HA -0.48 -0.02 0.57 -0.75 4.34 3.65 1soyA1 ALA 99 HB3 -0.45 -0.02 0.07 -0.04 1.41 0.97 1soyA1 GLY 100 H -0.14 0.53 0.05 -0.55 8.43 8.33 1soyA1 GLY 100 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 1soyA1 GLY 100 HA3 -0.05 0.12 0.74 -0.51 4.01 4.30 1soyA1 GLU 101 H -0.06 0.34 0.20 -0.55 8.60 8.54 1soyA1 GLU 101 HA -0.00 0.07 0.49 -0.75 4.29 4.09 1soyA1 GLU 101 HB2 0.01 0.15 0.01 -0.04 2.09 2.21 1soyA1 GLU 101 HB3 0.01 -0.14 -0.16 -0.04 1.99 1.67 1soyA1 GLU 101 HG2 0.09 0.13 -0.32 -0.04 2.34 2.20 1soyA1 GLU 101 HG3 0.05 -0.11 0.06 -0.04 2.34 2.29 1soyA1 THR 102 H 0.02 0.15 0.08 -0.55 8.28 7.98 1soyA1 THR 102 HA -0.02 -0.02 0.45 -0.75 4.39 4.05 1soyA1 THR 102 HB 0.03 0.02 0.11 -0.04 4.32 4.45 1soyA1 THR 102 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.90 1soyA1 VAL 103 H -0.06 0.11 0.25 -0.55 8.24 7.99 1soyA1 VAL 103 HA -0.26 0.18 0.71 -0.75 4.13 4.01 1soyA1 VAL 103 HB -0.02 -0.11 0.20 -0.04 2.12 2.15 1soyA1 VAL 103 HG13 -0.44 0.02 -0.15 -0.04 0.97 0.36 1soyA1 VAL 103 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.81 1soyA1 SER 104 H -1.11 0.29 0.08 -0.55 8.46 7.17 1soyA1 SER 104 HA -0.48 -0.01 0.30 -0.75 4.49 3.55 1soyA1 SER 104 HB2 -2.65 0.04 0.14 -0.04 3.95 1.43 1soyA1 SER 104 HB3 -0.86 0.08 -0.07 -0.04 3.93 3.05 1soyA1 PHE 105 H -0.16 0.20 0.23 -0.55 8.34 8.05 1soyA1 PHE 105 HA -0.29 0.20 0.69 -0.75 4.62 4.47 1soyA1 PHE 105 HB2 -0.02 0.00 0.12 -0.04 3.15 3.21 1soyA1 PHE 105 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 1soyA1 PHE 105 HD2 0.01 0.04 -0.01 -0.04 7.28 7.29 1soyA1 PHE 105 HE2 0.01 0.04 -0.12 -0.04 7.38 7.28 1soyA1 PHE 105 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.21 1soyA1 ARG 106 H -0.19 0.09 -0.06 -0.55 8.46 7.75 1soyA1 ARG 106 HA -0.48 0.21 0.55 -0.75 4.34 3.87 1soyA1 ARG 106 HB2 -0.15 -0.01 0.04 -0.04 1.90 1.74 1soyA1 ARG 106 HB3 -0.19 0.06 0.03 -0.04 1.80 1.66 1soyA1 ARG 106 HG2 -0.21 -0.11 -0.10 -0.04 1.67 1.21 1soyA1 ARG 106 HG3 -0.09 -0.00 -0.04 -0.04 1.67 1.50 1soyA1 ARG 106 HD2 -0.24 0.05 0.00 -0.04 3.22 3.00 1soyA1 ARG 106 HD3 -0.74 0.07 -0.02 -0.04 3.22 2.50