============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 12.499 21.206 -1.753 -99.200 -91.000 HIS 6 0.900 11.639 18.745 7.953 -99.200 -91.000 HIS 27 0.900 0.151 -12.126 0.896 -99.200 -91.000 TRP 34 1.040 -11.603 -6.145 4.417 -99.200 -91.000 TRP6 34 1.020 -13.135 -4.361 4.239 -99.200 -91.000 TYR 44 0.840 -13.550 11.479 6.804 -99.200 -91.000 PHE 65 1.000 -6.787 1.022 1.851 -99.200 -91.000 TRP 69 1.040 -4.024 5.731 1.979 -99.200 -91.000 TRP6 69 1.020 -1.937 4.694 1.605 -99.200 -91.000 TYR 73 0.840 -5.956 10.449 1.505 -99.200 -91.000 HIS 75 0.900 0.403 9.621 1.778 -99.200 -91.000 PHE 81 1.000 9.428 -1.186 3.598 -99.200 -91.000 PHE 84 1.000 1.679 -3.400 2.757 -99.200 -91.000 HIS 90 0.900 10.336 -8.631 8.259 -99.200 -91.000 TYR 99 0.840 6.827 -1.973 -7.559 -99.200 -91.000 HIS 105 0.900 19.964 1.488 -2.107 -99.200 -91.000 TYR 107 0.840 16.830 -2.709 5.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ygoA9 GLY 1 HA2 0.02 -0.09 0.19 -0.51 4.01 3.62 1ygoA9 GLY 1 HA3 0.02 0.01 0.16 -0.51 4.01 3.68 1ygoA9 SER 2 H 0.06 0.01 0.08 -0.55 8.46 8.06 1ygoA9 SER 2 HA 0.10 0.18 0.65 -0.75 4.49 4.68 1ygoA9 SER 2 HB2 0.07 0.10 -0.25 -0.04 3.95 3.83 1ygoA9 SER 2 HB3 0.16 -0.08 0.01 -0.04 3.93 3.97 1ygoA9 HIS 3 H 0.18 0.08 0.14 -0.55 8.41 8.26 1ygoA9 HIS 3 HA 0.03 -0.00 0.47 -0.75 4.63 4.37 1ygoA9 HIS 3 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 1ygoA9 HIS 3 HB3 0.01 0.05 -0.02 -0.04 3.20 3.20 1ygoA9 HIS 3 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 1ygoA9 HIS 3 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 1ygoA9 MET 4 H -0.02 0.09 0.16 -0.55 8.47 8.16 1ygoA9 MET 4 HA 0.01 0.06 0.38 -0.75 4.52 4.21 1ygoA9 MET 4 HB2 0.05 -0.09 -0.16 -0.04 2.15 1.91 1ygoA9 MET 4 HB3 0.04 0.16 0.15 -0.04 2.03 2.35 1ygoA9 MET 4 HG2 0.02 0.00 0.05 -0.04 2.63 2.66 1ygoA9 MET 4 HG3 0.02 0.05 0.13 -0.04 2.56 2.72 1ygoA9 MET 4 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1ygoA9 SER 5 H 0.05 -0.34 -0.00 -0.55 8.46 7.63 1ygoA9 SER 5 HA 0.03 0.09 0.44 -0.75 4.49 4.30 1ygoA9 SER 5 HB2 0.05 0.06 -0.57 -0.04 3.95 3.45 1ygoA9 SER 5 HB3 0.02 0.00 -0.17 -0.04 3.93 3.74 1ygoA9 HIS 6 H 0.11 -0.24 0.27 -0.55 8.41 8.00 1ygoA9 HIS 6 HA 0.01 0.24 0.93 -0.75 4.63 5.06 1ygoA9 HIS 6 HB2 0.02 0.08 -0.03 -0.04 3.26 3.30 1ygoA9 HIS 6 HB3 0.02 -0.05 0.02 -0.04 3.20 3.14 1ygoA9 HIS 6 HD2 0.01 -0.01 0.19 -0.04 6.97 7.12 1ygoA9 HIS 6 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 1ygoA9 LEU 7 H 0.05 -0.20 0.27 -0.55 8.37 7.94 1ygoA9 LEU 7 HA -0.00 0.24 0.83 -0.75 4.35 4.66 1ygoA9 LEU 7 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 1ygoA9 LEU 7 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 1ygoA9 LEU 7 HG -0.07 0.10 0.13 -0.04 1.64 1.76 1ygoA9 LEU 7 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.62 1ygoA9 LEU 7 HD23 -0.08 0.01 0.07 -0.04 0.89 0.85 1ygoA9 ASP 8 H -0.04 0.23 0.22 -0.55 8.40 8.26 1ygoA9 ASP 8 HA -0.03 0.23 0.92 -0.75 4.63 4.99 1ygoA9 ASP 8 HB2 -0.01 -0.19 0.07 -0.04 2.71 2.54 1ygoA9 ASP 8 HB3 -0.00 0.11 0.04 -0.04 2.70 2.81 1ygoA9 ASN 9 H -0.03 0.16 0.11 -0.55 8.53 8.23 1ygoA9 ASN 9 HA -0.04 0.27 0.89 -0.75 4.76 5.13 1ygoA9 ASN 9 HB2 -0.03 0.05 0.17 -0.04 2.88 3.04 1ygoA9 ASN 9 HB3 -0.05 0.01 -0.06 -0.04 2.79 2.66 1ygoA9 ASN 9 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.89 1ygoA9 ASN 9 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 1ygoA9 THR 10 H -0.01 0.01 -0.10 -0.55 8.28 7.63 1ygoA9 THR 10 HA -0.00 0.07 0.45 -0.75 4.39 4.15 1ygoA9 THR 10 HB 0.01 -0.08 -0.06 -0.04 4.32 4.15 1ygoA9 THR 10 HG23 0.02 0.02 0.07 -0.04 1.22 1.28 1ygoA9 MET 11 H 0.01 0.10 0.20 -0.55 8.47 8.23 1ygoA9 MET 11 HA -0.01 0.06 0.45 -0.75 4.52 4.27 1ygoA9 MET 11 HB2 0.00 0.06 0.06 -0.04 2.15 2.23 1ygoA9 MET 11 HB3 0.01 0.05 0.17 -0.04 2.03 2.22 1ygoA9 MET 11 HG2 0.03 -0.05 0.17 -0.04 2.63 2.73 1ygoA9 MET 11 HG3 0.02 -0.08 0.11 -0.04 2.56 2.57 1ygoA9 MET 11 HE3 0.06 -0.01 -0.10 -0.04 2.10 2.01 1ygoA9 ALA 12 H -0.02 0.14 0.20 -0.55 8.40 8.17 1ygoA9 ALA 12 HA -0.04 0.07 0.24 -0.75 4.34 3.86 1ygoA9 ALA 12 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1ygoA9 ILE 13 H -0.07 0.59 0.17 -0.55 8.25 8.39 1ygoA9 ILE 13 HA -0.05 0.02 0.39 -0.75 4.18 3.78 1ygoA9 ILE 13 HB -0.11 0.08 0.10 -0.04 1.89 1.91 1ygoA9 ILE 13 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 1ygoA9 ILE 13 HG13 -0.03 -0.08 -0.06 -0.04 1.21 1.01 1ygoA9 ILE 13 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 1ygoA9 ILE 13 HD13 -0.14 -0.02 -0.21 -0.04 0.88 0.47 1ygoA9 ARG 14 H -0.05 -0.01 -0.48 -0.55 8.46 7.37 1ygoA9 ARG 14 HA -0.03 0.12 0.30 -0.75 4.34 3.98 1ygoA9 ARG 14 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1ygoA9 ARG 14 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.62 1ygoA9 ARG 14 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 1ygoA9 ARG 14 HG3 -0.03 0.01 0.00 -0.04 1.67 1.61 1ygoA9 ARG 14 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1ygoA9 ARG 14 HD3 -0.02 0.01 -0.30 -0.04 3.22 2.87 1ygoA9 LEU 15 H -0.03 0.32 -0.52 -0.55 8.37 7.60 1ygoA9 LEU 15 HA -0.00 0.08 0.47 -0.75 4.35 4.14 1ygoA9 LEU 15 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.55 1ygoA9 LEU 15 HB3 0.00 0.02 -0.09 -0.04 1.64 1.53 1ygoA9 LEU 15 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1ygoA9 LEU 15 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1ygoA9 LEU 15 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1ygoA9 LEU 16 H -0.05 0.08 -0.21 -0.55 8.37 7.64 1ygoA9 LEU 16 HA -0.19 0.02 0.35 -0.75 4.35 3.78 1ygoA9 LEU 16 HB2 -0.10 -0.09 0.16 -0.04 1.64 1.57 1ygoA9 LEU 16 HB3 -0.10 0.03 0.11 -0.04 1.64 1.64 1ygoA9 LEU 16 HG -0.18 -0.07 -0.01 -0.04 1.64 1.34 1ygoA9 LEU 16 HD13 -0.41 0.00 -0.16 -0.04 0.93 0.32 1ygoA9 LEU 16 HD23 -0.59 0.00 0.00 -0.04 0.89 0.27 1ygoA9 PRO 17 HA 0.01 0.10 0.41 -0.51 4.44 4.45 1ygoA9 PRO 17 HB2 0.08 -0.15 0.21 -0.04 2.28 2.38 1ygoA9 PRO 17 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1ygoA9 PRO 17 HG2 0.16 -0.01 0.12 -0.04 2.03 2.27 1ygoA9 PRO 17 HG3 0.06 0.15 0.17 -0.04 2.03 2.37 1ygoA9 PRO 17 HD2 -0.03 -0.01 0.19 -0.04 3.68 3.78 1ygoA9 PRO 17 HD3 0.02 0.25 0.28 -0.04 3.65 4.16 1ygoA9 LEU 18 H 0.00 0.31 0.29 -0.55 8.37 8.42 1ygoA9 LEU 18 HA 0.02 0.01 0.35 -0.75 4.35 3.98 1ygoA9 LEU 18 HB2 0.01 0.09 0.19 -0.04 1.64 1.89 1ygoA9 LEU 18 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1ygoA9 LEU 18 HG 0.03 -0.02 0.01 -0.04 1.64 1.62 1ygoA9 LEU 18 HD13 0.01 0.04 -0.02 -0.04 0.93 0.92 1ygoA9 LEU 18 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1ygoA9 PRO 19 HA 0.03 0.06 0.33 -0.51 4.44 4.35 1ygoA9 PRO 19 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 1ygoA9 PRO 19 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1ygoA9 PRO 19 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 1ygoA9 PRO 19 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1ygoA9 PRO 19 HD2 0.03 0.02 -0.06 -0.04 3.68 3.62 1ygoA9 PRO 19 HD3 0.02 0.14 0.14 -0.04 3.65 3.91 1ygoA9 VAL 20 H 0.06 0.25 -0.58 -0.55 8.24 7.42 1ygoA9 VAL 20 HA 0.07 0.13 0.68 -0.75 4.13 4.25 1ygoA9 VAL 20 HB 0.16 0.13 0.09 -0.04 2.12 2.46 1ygoA9 VAL 20 HG13 0.13 -0.01 -0.00 -0.04 0.97 1.05 1ygoA9 VAL 20 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.96 1ygoA9 ARG 21 H 0.06 0.58 0.10 -0.55 8.46 8.65 1ygoA9 ARG 21 HA 0.11 0.05 0.41 -0.75 4.34 4.15 1ygoA9 ARG 21 HB2 -0.00 0.16 -0.01 -0.04 1.90 2.02 1ygoA9 ARG 21 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 1ygoA9 ARG 21 HG2 0.11 -0.11 0.08 -0.04 1.67 1.70 1ygoA9 ARG 21 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 1ygoA9 ARG 21 HD2 0.04 0.07 -0.07 -0.04 3.22 3.22 1ygoA9 ARG 21 HD3 0.10 -0.02 -0.09 -0.04 3.22 3.17 1ygoA9 ALA 22 H 0.06 0.48 -0.65 -0.55 8.40 7.74 1ygoA9 ALA 22 HA 0.07 -0.09 0.31 -0.75 4.34 3.88 1ygoA9 ALA 22 HB3 0.04 0.06 0.00 -0.04 1.41 1.48 1ygoA9 GLN 23 H 0.07 0.57 -0.50 -0.55 8.47 8.06 1ygoA9 GLN 23 HA 0.05 0.06 0.44 -0.75 4.36 4.16 1ygoA9 GLN 23 HB2 0.05 0.04 0.13 -0.04 2.15 2.32 1ygoA9 GLN 23 HB3 0.06 0.12 0.12 -0.04 2.02 2.28 1ygoA9 GLN 23 HG2 0.02 -0.02 -0.16 -0.04 2.40 2.21 1ygoA9 GLN 23 HG3 0.03 -0.06 0.07 -0.04 2.39 2.39 1ygoA9 GLN 23 HE21 0.04 0.06 0.03 -0.04 6.97 7.06 1ygoA9 GLN 23 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1ygoA9 LEU 24 H 0.09 0.44 -0.18 -0.55 8.37 8.17 1ygoA9 LEU 24 HA 0.13 0.09 0.56 -0.75 4.35 4.38 1ygoA9 LEU 24 HB2 0.10 0.06 0.06 -0.04 1.64 1.82 1ygoA9 LEU 24 HB3 0.13 0.13 0.09 -0.04 1.64 1.95 1ygoA9 LEU 24 HG 0.08 -0.09 -0.11 -0.04 1.64 1.48 1ygoA9 LEU 24 HD13 0.03 0.00 0.06 -0.04 0.93 0.99 1ygoA9 LEU 24 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 1ygoA9 CYS 25 H 0.10 0.42 -0.16 -0.55 8.50 8.32 1ygoA9 CYS 25 HA 0.11 0.00 0.35 -0.75 4.58 4.29 1ygoA9 CYS 25 HB2 0.07 0.19 0.07 -0.04 2.97 3.26 1ygoA9 CYS 25 HB3 0.09 -0.32 -0.09 -0.04 2.97 2.61 1ygoA9 ALA 26 H 0.07 0.58 -0.18 -0.55 8.40 8.32 1ygoA9 ALA 26 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 1ygoA9 ALA 26 HB3 0.05 0.07 0.07 -0.04 1.41 1.56 1ygoA9 HIS 27 H 0.14 0.27 -0.46 -0.55 8.41 7.82 1ygoA9 HIS 27 HA 0.00 0.07 0.41 -0.75 4.63 4.36 1ygoA9 HIS 27 HB2 -0.00 0.10 0.15 -0.04 3.26 3.46 1ygoA9 HIS 27 HB3 -0.00 0.14 0.24 -0.04 3.20 3.53 1ygoA9 HIS 27 HD2 -0.09 -0.01 -0.02 -0.04 6.97 6.80 1ygoA9 HIS 27 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.67 1ygoA9 LEU 28 H -0.02 0.64 -0.05 -0.55 8.37 8.39 1ygoA9 LEU 28 HA -0.31 0.05 0.39 -0.75 4.35 3.72 1ygoA9 LEU 28 HB2 0.02 0.11 0.15 -0.04 1.64 1.89 1ygoA9 LEU 28 HB3 0.00 -0.13 -0.05 -0.04 1.64 1.43 1ygoA9 LEU 28 HG 0.12 -0.02 -0.02 -0.04 1.64 1.68 1ygoA9 LEU 28 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1ygoA9 LEU 28 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.71 1ygoA9 ASP 29 H -0.00 0.41 -0.48 -0.55 8.40 7.78 1ygoA9 ASP 29 HA 0.02 -0.14 0.46 -0.75 4.63 4.21 1ygoA9 ASP 29 HB2 0.00 0.08 0.23 -0.04 2.71 2.98 1ygoA9 ASP 29 HB3 -0.00 0.19 0.05 -0.04 2.70 2.90 1ygoA9 ALA 30 H -0.01 0.43 -0.35 -0.55 8.40 7.92 1ygoA9 ALA 30 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1ygoA9 ALA 30 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 1ygoA9 LEU 31 H -0.07 0.24 -0.08 -0.55 8.37 7.91 1ygoA9 LEU 31 HA -0.01 0.10 0.44 -0.75 4.35 4.12 1ygoA9 LEU 31 HB2 -0.13 -0.01 0.12 -0.04 1.64 1.58 1ygoA9 LEU 31 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 1ygoA9 LEU 31 HG -0.02 0.01 0.02 -0.04 1.64 1.62 1ygoA9 LEU 31 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.80 1ygoA9 LEU 31 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1ygoA9 ASP 32 H 0.02 0.15 -0.71 -0.55 8.40 7.31 1ygoA9 ASP 32 HA 0.15 -0.08 0.35 -0.75 4.63 4.29 1ygoA9 ASP 32 HB2 0.06 0.14 -0.10 -0.04 2.71 2.77 1ygoA9 ASP 32 HB3 0.05 0.18 0.14 -0.04 2.70 3.03 1ygoA9 VAL 33 H 0.08 0.21 -0.00 -0.55 8.24 7.99 1ygoA9 VAL 33 HA -0.08 0.23 0.79 -0.75 4.13 4.32 1ygoA9 VAL 33 HB -0.08 -0.06 0.15 -0.04 2.12 2.09 1ygoA9 VAL 33 HG13 -0.04 0.11 -0.17 -0.04 0.97 0.83 1ygoA9 VAL 33 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1ygoA9 TRP 34 H 0.34 0.21 -0.01 -0.55 7.97 7.96 1ygoA9 TRP 34 HA -0.20 0.09 0.37 -0.75 4.62 4.13 1ygoA9 TRP 34 HB2 -0.14 0.03 -0.06 -0.04 3.23 3.02 1ygoA9 TRP 34 HB3 -0.08 -0.01 0.06 -0.04 3.23 3.16 1ygoA9 TRP 34 HD1 -0.06 0.00 -0.01 -0.04 7.22 7.12 1ygoA9 TRP 34 HE1 -0.04 0.11 -0.02 -0.04 10.20 10.21 1ygoA9 TRP 34 HE3 -0.09 -0.04 -0.19 -0.04 7.59 7.23 1ygoA9 TRP 34 HZ2 -0.02 0.06 -0.03 -0.04 7.44 7.41 1ygoA9 TRP 34 HZ3 -0.00 0.14 -0.04 -0.04 7.13 7.18 1ygoA9 TRP 34 HH2 -0.01 0.03 -0.07 -0.04 7.19 7.10 1ygoA9 GLN 35 H -1.19 0.16 -0.24 -0.55 8.47 6.65 1ygoA9 GLN 35 HA -1.04 0.06 0.37 -0.75 4.36 3.00 1ygoA9 GLN 35 HB2 -1.02 0.01 0.03 -0.04 2.15 1.13 1ygoA9 GLN 35 HB3 -0.53 0.10 -0.12 -0.04 2.02 1.43 1ygoA9 GLN 35 HG2 -1.46 -0.03 -0.01 -0.04 2.40 0.86 1ygoA9 GLN 35 HG3 -0.59 0.07 -0.02 -0.04 2.39 1.81 1ygoA9 GLN 35 HE21 -0.31 0.04 -0.10 -0.04 6.97 6.56 1ygoA9 GLN 35 HE22 -0.23 0.02 -0.03 -0.04 7.69 7.41 1ygoA9 GLN 36 H -0.35 0.13 -0.52 -0.55 8.47 7.19 1ygoA9 GLN 36 HA -0.23 0.09 0.41 -0.75 4.36 3.87 1ygoA9 GLN 36 HB2 -0.17 0.14 0.12 -0.04 2.15 2.20 1ygoA9 GLN 36 HB3 -0.15 0.03 -0.06 -0.04 2.02 1.81 1ygoA9 GLN 36 HG2 -0.11 0.06 0.00 -0.04 2.40 2.30 1ygoA9 GLN 36 HG3 -0.17 -0.04 -0.03 -0.04 2.39 2.11 1ygoA9 GLN 36 HE21 -0.07 0.06 0.02 -0.04 6.97 6.94 1ygoA9 GLN 36 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 1ygoA9 LEU 37 H -0.31 0.25 -0.31 -0.55 8.37 7.45 1ygoA9 LEU 37 HA -0.32 0.10 0.36 -0.75 4.35 3.73 1ygoA9 LEU 37 HB2 -0.58 0.17 0.19 -0.04 1.64 1.37 1ygoA9 LEU 37 HB3 -0.86 -0.01 -0.07 -0.04 1.64 0.65 1ygoA9 LEU 37 HG -0.15 0.07 -0.03 -0.04 1.64 1.49 1ygoA9 LEU 37 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.76 1ygoA9 LEU 37 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.64 1ygoA9 ALA 38 H -0.58 0.37 -0.07 -0.55 8.40 7.56 1ygoA9 ALA 38 HA -0.12 0.05 0.29 -0.75 4.34 3.81 1ygoA9 ALA 38 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 1ygoA9 THR 39 H -0.25 0.41 -0.17 -0.55 8.28 7.72 1ygoA9 THR 39 HA -0.11 -0.05 0.42 -0.75 4.39 3.89 1ygoA9 THR 39 HB -0.17 0.08 0.00 -0.04 4.32 4.20 1ygoA9 THR 39 HG23 -0.11 -0.01 0.03 -0.04 1.22 1.09 1ygoA9 ALA 40 H -0.21 0.35 -0.52 -0.55 8.40 7.46 1ygoA9 ALA 40 HA -0.13 -0.00 0.38 -0.75 4.34 3.84 1ygoA9 ALA 40 HB3 -0.20 0.03 0.12 -0.04 1.41 1.32 1ygoA9 VAL 41 H -0.20 0.37 -0.39 -0.55 8.24 7.47 1ygoA9 VAL 41 HA -0.10 0.15 0.80 -0.75 4.13 4.23 1ygoA9 VAL 41 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 1ygoA9 VAL 41 HG13 -0.34 -0.01 -0.10 -0.04 0.97 0.48 1ygoA9 VAL 41 HG23 -0.45 0.05 -0.07 -0.04 0.95 0.44 1ygoA9 LYS 42 H -0.09 0.20 -0.44 -0.55 8.42 7.53 1ygoA9 LYS 42 HA -0.06 -0.07 0.42 -0.75 4.32 3.86 1ygoA9 LYS 42 HB2 -0.03 0.02 -0.36 -0.04 1.87 1.45 1ygoA9 LYS 42 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.93 1ygoA9 LYS 42 HG2 -0.05 0.05 0.04 -0.04 1.46 1.45 1ygoA9 LYS 42 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1ygoA9 LYS 42 HD2 -0.07 0.04 -0.07 -0.04 1.69 1.55 1ygoA9 LYS 42 HD3 -0.07 -0.05 -0.03 -0.04 1.68 1.49 1ygoA9 LYS 42 HE2 -0.05 0.04 -0.09 -0.04 2.99 2.85 1ygoA9 LYS 42 HE3 -0.15 -0.05 -0.20 -0.04 2.99 2.54 1ygoA9 LEU 43 H -0.01 0.09 0.02 -0.55 8.37 7.92 1ygoA9 LEU 43 HA 0.16 0.24 0.88 -0.75 4.35 4.89 1ygoA9 LEU 43 HB2 0.11 -0.03 -0.08 -0.04 1.64 1.60 1ygoA9 LEU 43 HB3 0.21 -0.05 0.01 -0.04 1.64 1.77 1ygoA9 LEU 43 HG 0.13 0.19 -0.31 -0.04 1.64 1.62 1ygoA9 LEU 43 HD13 0.25 -0.03 -0.08 -0.04 0.93 1.03 1ygoA9 LEU 43 HD23 0.37 -0.00 0.03 -0.04 0.89 1.25 1ygoA9 TYR 44 H 0.43 0.12 0.12 -0.55 8.29 8.41 1ygoA9 TYR 44 HA 0.05 0.21 0.47 -0.75 4.56 4.54 1ygoA9 TYR 44 HB2 0.09 -0.03 0.11 -0.04 3.06 3.19 1ygoA9 TYR 44 HB3 0.06 -0.09 0.11 -0.04 2.98 3.02 1ygoA9 TYR 44 HD2 0.08 -0.04 0.07 -0.04 7.15 7.22 1ygoA9 TYR 44 HE2 0.06 0.04 0.01 -0.04 6.85 6.92 1ygoA9 PRO 45 HA 0.07 0.12 0.48 -0.51 4.44 4.60 1ygoA9 PRO 45 HB2 0.06 0.05 -0.00 -0.04 2.28 2.35 1ygoA9 PRO 45 HB3 0.04 0.11 0.12 -0.04 2.02 2.25 1ygoA9 PRO 45 HG2 0.12 -0.04 0.14 -0.04 2.03 2.20 1ygoA9 PRO 45 HG3 0.07 0.13 0.10 -0.04 2.03 2.29 1ygoA9 PRO 45 HD2 0.28 0.09 0.25 -0.04 3.68 4.26 1ygoA9 PRO 45 HD3 0.03 0.25 0.22 -0.04 3.65 4.11 1ygoA9 ASP 46 H 0.16 0.21 -0.03 -0.55 8.40 8.18 1ygoA9 ASP 46 HA 0.08 0.11 0.37 -0.75 4.63 4.44 1ygoA9 ASP 46 HB2 0.09 -0.02 0.06 -0.04 2.71 2.80 1ygoA9 ASP 46 HB3 0.06 0.07 -0.03 -0.04 2.70 2.76 1ygoA9 GLN 47 H 0.17 0.06 -0.71 -0.55 8.47 7.44 1ygoA9 GLN 47 HA 0.13 0.16 0.50 -0.75 4.36 4.40 1ygoA9 GLN 47 HB2 0.22 0.14 0.03 -0.04 2.15 2.49 1ygoA9 GLN 47 HB3 0.21 0.03 -0.04 -0.04 2.02 2.18 1ygoA9 GLN 47 HG2 0.17 -0.13 -0.07 -0.04 2.40 2.33 1ygoA9 GLN 47 HG3 0.24 -0.01 0.01 -0.04 2.39 2.59 1ygoA9 GLN 47 HE21 0.19 0.01 -0.04 -0.04 6.97 7.09 1ygoA9 GLN 47 HE22 0.07 0.05 -0.04 -0.04 7.69 7.73 1ygoA9 VAL 48 H 0.16 0.35 -0.07 -0.55 8.24 8.14 1ygoA9 VAL 48 HA 0.28 0.05 0.39 -0.75 4.13 4.10 1ygoA9 VAL 48 HB 0.09 0.04 0.09 -0.04 2.12 2.31 1ygoA9 VAL 48 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.87 1ygoA9 VAL 48 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1ygoA9 GLU 49 H 0.14 0.69 -0.02 -0.55 8.60 8.85 1ygoA9 GLU 49 HA 0.19 0.02 0.38 -0.75 4.29 4.12 1ygoA9 GLU 49 HB2 0.10 0.21 0.10 -0.04 2.09 2.45 1ygoA9 GLU 49 HB3 0.08 0.02 -0.09 -0.04 1.99 1.95 1ygoA9 GLU 49 HG2 0.11 -0.03 0.03 -0.04 2.34 2.41 1ygoA9 GLU 49 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 1ygoA9 GLN 50 H 0.12 0.24 -0.62 -0.55 8.47 7.67 1ygoA9 GLN 50 HA 0.06 0.01 0.36 -0.75 4.36 4.04 1ygoA9 GLN 50 HB2 0.10 0.21 0.24 -0.04 2.15 2.66 1ygoA9 GLN 50 HB3 0.08 -0.03 -0.06 -0.04 2.02 1.97 1ygoA9 GLN 50 HG2 0.04 -0.06 0.06 -0.04 2.40 2.41 1ygoA9 GLN 50 HG3 0.05 -0.01 0.08 -0.04 2.39 2.48 1ygoA9 GLN 50 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1ygoA9 GLN 50 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1ygoA9 ILE 51 H 0.16 0.37 -0.48 -0.55 8.25 7.75 1ygoA9 ILE 51 HA 0.04 0.04 0.41 -0.75 4.18 3.91 1ygoA9 ILE 51 HB 0.25 0.15 0.09 -0.04 1.89 2.34 1ygoA9 ILE 51 HG12 0.23 -0.07 -0.20 -0.04 1.49 1.41 1ygoA9 ILE 51 HG13 0.21 0.19 0.02 -0.04 1.21 1.59 1ygoA9 ILE 51 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1ygoA9 ILE 51 HD13 0.48 -0.04 -0.06 -0.04 0.88 1.23 1ygoA9 SER 52 H 0.09 0.38 -0.18 -0.55 8.46 8.20 1ygoA9 SER 52 HA -0.35 -0.04 0.34 -0.75 4.49 3.68 1ygoA9 SER 52 HB2 0.22 -0.05 0.10 -0.04 3.95 4.18 1ygoA9 SER 52 HB3 0.09 0.25 0.16 -0.04 3.93 4.38 1ygoA9 SER 53 H 0.00 0.36 -0.41 -0.55 8.46 7.87 1ygoA9 SER 53 HA -0.02 0.04 0.38 -0.75 4.49 4.14 1ygoA9 SER 53 HB2 0.01 0.18 0.15 -0.04 3.95 4.25 1ygoA9 SER 53 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1ygoA9 GLN 54 H -0.02 0.31 -0.06 -0.55 8.47 8.15 1ygoA9 GLN 54 HA -0.03 0.26 0.30 -0.75 4.36 4.14 1ygoA9 GLN 54 HB2 -0.01 0.05 0.10 -0.04 2.15 2.24 1ygoA9 GLN 54 HB3 -0.02 -0.13 -0.02 -0.04 2.02 1.81 1ygoA9 GLN 54 HG2 0.00 -0.05 0.03 -0.04 2.40 2.35 1ygoA9 GLN 54 HG3 -0.01 0.10 0.08 -0.04 2.39 2.52 1ygoA9 GLN 54 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1ygoA9 GLN 54 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 1ygoA9 LYS 55 H -0.12 0.32 -0.84 -0.55 8.42 7.23 1ygoA9 LYS 55 HA -0.16 -0.13 0.18 -0.75 4.32 3.45 1ygoA9 LYS 55 HB2 -0.41 0.07 -0.03 -0.04 1.87 1.45 1ygoA9 LYS 55 HB3 -0.27 0.21 0.15 -0.04 1.79 1.85 1ygoA9 LYS 55 HG2 -0.30 0.08 -0.19 -0.04 1.46 1.01 1ygoA9 LYS 55 HG3 -0.34 -0.14 -0.08 -0.04 1.46 0.86 1ygoA9 LYS 55 HD2 -0.94 -0.12 -0.01 -0.04 1.69 0.58 1ygoA9 LYS 55 HD3 -1.30 -0.02 -0.09 -0.04 1.68 0.22 1ygoA9 LYS 55 HE2 -1.07 -0.08 -0.03 -0.04 2.99 1.77 1ygoA9 LYS 55 HE3 -0.52 0.08 0.01 -0.04 2.99 2.51 1ygoA9 GLN 56 H -0.11 0.47 -0.02 -0.55 8.47 8.26 1ygoA9 GLN 56 HA -0.07 -0.00 0.35 -0.75 4.36 3.89 1ygoA9 GLN 56 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 1ygoA9 GLN 56 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.99 1ygoA9 GLN 56 HG2 -0.04 0.07 0.15 -0.04 2.40 2.53 1ygoA9 GLN 56 HG3 -0.04 0.18 0.04 -0.04 2.39 2.53 1ygoA9 GLN 56 HE21 -0.01 0.10 0.02 -0.04 6.97 7.03 1ygoA9 GLN 56 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1ygoA9 ARG 57 H -0.05 0.18 -0.93 -0.55 8.46 7.11 1ygoA9 ARG 57 HA -0.03 0.09 0.62 -0.75 4.34 4.27 1ygoA9 ARG 57 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1ygoA9 ARG 57 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 1ygoA9 ARG 57 HG2 -0.02 -0.04 -0.12 -0.04 1.67 1.45 1ygoA9 ARG 57 HG3 -0.03 0.23 0.02 -0.04 1.67 1.85 1ygoA9 ARG 57 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1ygoA9 ARG 57 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1ygoA9 GLY 58 H -0.03 0.15 -0.14 -0.55 8.43 7.87 1ygoA9 GLY 58 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 1ygoA9 GLY 58 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 1ygoA9 ARG 59 H -0.03 0.18 -0.00 -0.55 8.46 8.06 1ygoA9 ARG 59 HA -0.01 0.21 0.77 -0.75 4.34 4.55 1ygoA9 ARG 59 HB2 0.00 -0.10 0.08 -0.04 1.90 1.84 1ygoA9 ARG 59 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1ygoA9 ARG 59 HG2 0.00 0.07 0.08 -0.04 1.67 1.78 1ygoA9 ARG 59 HG3 0.00 0.05 -0.39 -0.04 1.67 1.29 1ygoA9 ARG 59 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 1ygoA9 ARG 59 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10 1ygoA9 SER 60 H -0.01 0.17 0.17 -0.55 8.46 8.25 1ygoA9 SER 60 HA -0.05 0.30 0.75 -0.75 4.49 4.73 1ygoA9 SER 60 HB2 0.01 0.06 -0.16 -0.04 3.95 3.82 1ygoA9 SER 60 HB3 0.02 -0.32 -0.13 -0.04 3.93 3.46 1ygoA9 ALA 61 H -0.11 0.27 0.14 -0.55 8.40 8.15 1ygoA9 ALA 61 HA -0.19 0.18 0.38 -0.75 4.34 3.95 1ygoA9 ALA 61 HB3 -0.37 0.03 0.08 -0.04 1.41 1.11 1ygoA9 SER 62 H 0.05 0.18 -0.04 -0.55 8.46 8.09 1ygoA9 SER 62 HA 0.23 0.10 0.40 -0.75 4.49 4.47 1ygoA9 SER 62 HB2 0.15 0.02 -0.07 -0.04 3.95 4.01 1ygoA9 SER 62 HB3 0.16 0.06 0.05 -0.04 3.93 4.17 1ygoA9 ASN 63 H 0.08 0.00 -0.53 -0.55 8.53 7.53 1ygoA9 ASN 63 HA 0.10 0.10 0.34 -0.75 4.76 4.54 1ygoA9 ASN 63 HB2 0.05 0.04 0.03 -0.04 2.88 2.96 1ygoA9 ASN 63 HB3 0.04 -0.06 0.10 -0.04 2.79 2.84 1ygoA9 ASN 63 HD21 0.03 0.06 -0.14 -0.04 7.03 6.94 1ygoA9 ASN 63 HD22 0.04 -0.01 -0.08 -0.04 7.74 7.65 1ygoA9 GLU 64 H 0.06 0.49 -0.07 -0.55 8.60 8.54 1ygoA9 GLU 64 HA 0.06 0.09 0.39 -0.75 4.29 4.08 1ygoA9 GLU 64 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1ygoA9 GLU 64 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 1ygoA9 GLU 64 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1ygoA9 GLU 64 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.30 1ygoA9 PHE 65 H 0.25 0.41 -0.33 -0.55 8.34 8.12 1ygoA9 PHE 65 HA 0.13 0.04 0.36 -0.75 4.62 4.40 1ygoA9 PHE 65 HB2 0.15 0.03 0.07 -0.04 3.15 3.35 1ygoA9 PHE 65 HB3 0.10 0.05 0.17 -0.04 3.06 3.34 1ygoA9 PHE 65 HD2 0.07 0.03 -0.05 -0.04 7.28 7.28 1ygoA9 PHE 65 HE2 -0.28 0.02 -0.11 -0.04 7.38 6.97 1ygoA9 PHE 65 HZ -0.74 0.13 -0.23 -0.04 7.32 6.43 1ygoA9 LEU 66 H 0.19 0.62 -0.18 -0.55 8.37 8.46 1ygoA9 LEU 66 HA -0.02 -0.09 0.42 -0.75 4.35 3.91 1ygoA9 LEU 66 HB2 0.13 0.18 0.15 -0.04 1.64 2.05 1ygoA9 LEU 66 HB3 0.08 0.05 -0.03 -0.04 1.64 1.70 1ygoA9 LEU 66 HG 0.17 -0.00 -0.03 -0.04 1.64 1.74 1ygoA9 LEU 66 HD13 0.27 -0.01 0.00 -0.04 0.93 1.15 1ygoA9 LEU 66 HD23 0.31 0.01 -0.04 -0.04 0.89 1.13 1ygoA9 ASN 67 H 0.06 0.30 -0.50 -0.55 8.53 7.84 1ygoA9 ASN 67 HA 0.02 0.08 0.33 -0.75 4.76 4.43 1ygoA9 ASN 67 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 1ygoA9 ASN 67 HB3 0.04 0.11 0.02 -0.04 2.79 2.92 1ygoA9 ASN 67 HD21 0.03 -0.01 -0.01 -0.04 7.03 6.99 1ygoA9 ASN 67 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.69 1ygoA9 ILE 68 H 0.01 0.26 -0.68 -0.55 8.25 7.28 1ygoA9 ILE 68 HA 0.04 0.17 0.83 -0.75 4.18 4.46 1ygoA9 ILE 68 HB 0.08 0.03 0.11 -0.04 1.89 2.06 1ygoA9 ILE 68 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 1ygoA9 ILE 68 HG13 0.06 -0.00 -0.31 -0.04 1.21 0.92 1ygoA9 ILE 68 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.89 1ygoA9 ILE 68 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.87 1ygoA9 TRP 69 H -0.05 0.59 0.17 -0.55 7.97 8.13 1ygoA9 TRP 69 HA 0.07 0.07 0.48 -0.75 4.62 4.48 1ygoA9 TRP 69 HB2 -0.65 0.01 0.05 -0.04 3.23 2.60 1ygoA9 TRP 69 HB3 -0.77 -0.00 0.03 -0.04 3.23 2.45 1ygoA9 TRP 69 HD1 -0.51 0.02 -0.01 -0.04 7.22 6.69 1ygoA9 TRP 69 HE1 -0.41 0.09 -0.03 -0.04 10.20 9.81 1ygoA9 TRP 69 HE3 -0.24 0.00 -0.17 -0.04 7.59 7.15 1ygoA9 TRP 69 HZ2 -0.46 0.04 -0.11 -0.04 7.44 6.87 1ygoA9 TRP 69 HZ3 -0.12 -0.02 -0.12 -0.04 7.13 6.84 1ygoA9 TRP 69 HH2 -0.23 -0.05 -0.27 -0.04 7.19 6.60 1ygoA9 GLY 70 H 0.02 0.31 -0.05 -0.55 8.43 8.17 1ygoA9 GLY 70 HA2 -0.35 0.00 0.71 -0.51 4.01 3.86 1ygoA9 GLY 70 HA3 -0.06 0.03 0.37 -0.51 4.01 3.85 1ygoA9 GLY 71 H -0.11 0.11 -0.23 -0.55 8.43 7.65 1ygoA9 GLY 71 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 1ygoA9 GLY 71 HA3 -0.04 0.25 0.31 -0.51 4.01 4.01 1ygoA9 GLN 72 H -0.03 0.44 0.04 -0.55 8.47 8.37 1ygoA9 GLN 72 HA -0.12 0.12 0.50 -0.75 4.36 4.11 1ygoA9 GLN 72 HB2 -0.22 0.05 0.06 -0.04 2.15 2.00 1ygoA9 GLN 72 HB3 -0.18 -0.01 0.13 -0.04 2.02 1.92 1ygoA9 GLN 72 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.33 1ygoA9 GLN 72 HG3 -0.02 0.25 0.18 -0.04 2.39 2.77 1ygoA9 GLN 72 HE21 -0.10 0.00 0.05 -0.04 6.97 6.88 1ygoA9 GLN 72 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.57 1ygoA9 TYR 73 H -0.01 -0.05 -0.20 -0.55 8.29 7.48 1ygoA9 TYR 73 HA -0.15 0.22 0.74 -0.75 4.56 4.61 1ygoA9 TYR 73 HB2 -0.39 0.18 0.20 -0.04 3.06 3.01 1ygoA9 TYR 73 HB3 -0.23 -0.03 0.06 -0.04 2.98 2.75 1ygoA9 TYR 73 HD2 -0.08 0.04 0.12 -0.04 7.15 7.19 1ygoA9 TYR 73 HE2 0.13 -0.01 -0.01 -0.04 6.85 6.91 1ygoA9 ASN 74 H -0.11 -0.02 -0.31 -0.55 8.53 7.55 1ygoA9 ASN 74 HA -0.11 -0.02 0.28 -0.75 4.76 4.16 1ygoA9 ASN 74 HB2 -0.11 0.08 -0.30 -0.04 2.88 2.51 1ygoA9 ASN 74 HB3 -0.13 0.09 0.18 -0.04 2.79 2.89 1ygoA9 ASN 74 HD21 -0.07 0.09 -0.01 -0.04 7.03 6.99 1ygoA9 ASN 74 HD22 -0.06 -0.04 0.02 -0.04 7.74 7.62 1ygoA9 HIS 75 H -0.20 -0.01 -0.19 -0.55 8.41 7.46 1ygoA9 HIS 75 HA -0.17 0.15 0.52 -0.75 4.63 4.38 1ygoA9 HIS 75 HB2 -0.80 0.01 0.05 -0.04 3.26 2.49 1ygoA9 HIS 75 HB3 -0.48 0.04 -0.07 -0.04 3.20 2.64 1ygoA9 HIS 75 HD2 -0.63 0.02 -0.00 -0.04 6.97 6.31 1ygoA9 HIS 75 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1ygoA9 THR 76 H 0.07 0.12 0.16 -0.55 8.28 8.08 1ygoA9 THR 76 HA -0.02 0.16 0.57 -0.75 4.39 4.34 1ygoA9 THR 76 HB 0.01 0.06 -0.16 -0.04 4.32 4.19 1ygoA9 THR 76 HG23 -0.02 0.06 -0.03 -0.04 1.22 1.20 1ygoA9 VAL 77 H 0.02 0.44 0.02 -0.55 8.24 8.17 1ygoA9 VAL 77 HA 0.07 0.12 0.34 -0.75 4.13 3.90 1ygoA9 VAL 77 HB 0.08 -0.04 -0.06 -0.04 2.12 2.06 1ygoA9 VAL 77 HG13 0.12 0.01 0.03 -0.04 0.97 1.09 1ygoA9 VAL 77 HG23 0.00 0.09 0.01 -0.04 0.95 1.01 1ygoA9 GLN 78 H 0.06 0.03 -0.45 -0.55 8.47 7.57 1ygoA9 GLN 78 HA 0.09 0.09 0.36 -0.75 4.36 4.15 1ygoA9 GLN 78 HB2 0.04 -0.05 0.06 -0.04 2.15 2.17 1ygoA9 GLN 78 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 1ygoA9 GLN 78 HG2 0.07 0.05 -0.13 -0.04 2.40 2.34 1ygoA9 GLN 78 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 1ygoA9 GLN 78 HE21 0.03 0.07 -0.07 -0.04 6.97 6.95 1ygoA9 GLN 78 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1ygoA9 THR 79 H 0.09 0.12 -0.14 -0.55 8.28 7.80 1ygoA9 THR 79 HA 0.09 0.08 0.32 -0.75 4.39 4.13 1ygoA9 THR 79 HB -0.04 0.07 -0.02 -0.04 4.32 4.29 1ygoA9 THR 79 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.13 1ygoA9 LEU 80 H 0.15 0.18 -0.60 -0.55 8.37 7.55 1ygoA9 LEU 80 HA 0.13 0.05 0.31 -0.75 4.35 4.09 1ygoA9 LEU 80 HB2 0.22 -0.01 0.00 -0.04 1.64 1.82 1ygoA9 LEU 80 HB3 0.18 0.24 0.08 -0.04 1.64 2.10 1ygoA9 LEU 80 HG 0.14 0.00 -0.23 -0.04 1.64 1.51 1ygoA9 LEU 80 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 1ygoA9 LEU 80 HD23 0.22 0.00 -0.04 -0.04 0.89 1.03 1ygoA9 PHE 81 H 0.28 0.43 -0.23 -0.55 8.34 8.26 1ygoA9 PHE 81 HA 0.21 0.03 0.39 -0.75 4.62 4.49 1ygoA9 PHE 81 HB2 0.12 0.03 0.12 -0.04 3.15 3.37 1ygoA9 PHE 81 HB3 0.09 0.06 0.10 -0.04 3.06 3.26 1ygoA9 PHE 81 HD2 0.11 0.03 -0.17 -0.04 7.28 7.20 1ygoA9 PHE 81 HE2 0.08 0.03 -0.11 -0.04 7.38 7.34 1ygoA9 PHE 81 HZ 0.10 0.03 -0.09 -0.04 7.32 7.32 1ygoA9 ALA 82 H 0.22 0.35 -0.13 -0.55 8.40 8.30 1ygoA9 ALA 82 HA 0.12 0.03 0.34 -0.75 4.34 4.08 1ygoA9 ALA 82 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 1ygoA9 LEU 83 H -0.04 0.29 -0.63 -0.55 8.37 7.43 1ygoA9 LEU 83 HA -0.14 0.10 0.39 -0.75 4.35 3.94 1ygoA9 LEU 83 HB2 -0.25 0.03 0.03 -0.04 1.64 1.40 1ygoA9 LEU 83 HB3 -0.40 0.23 0.17 -0.04 1.64 1.60 1ygoA9 LEU 83 HG -0.51 -0.04 -0.37 -0.04 1.64 0.67 1ygoA9 LEU 83 HD13 -0.37 0.01 -0.07 -0.04 0.93 0.46 1ygoA9 LEU 83 HD23 -0.70 -0.02 -0.08 -0.04 0.89 0.05 1ygoA9 PHE 84 H -0.29 0.47 -0.05 -0.55 8.34 7.91 1ygoA9 PHE 84 HA -0.11 0.01 0.32 -0.75 4.62 4.09 1ygoA9 PHE 84 HB2 -0.24 0.17 0.04 -0.04 3.15 3.08 1ygoA9 PHE 84 HB3 -0.14 -0.08 -0.05 -0.04 3.06 2.75 1ygoA9 PHE 84 HD2 -0.09 0.01 -0.05 -0.04 7.28 7.10 1ygoA9 PHE 84 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.25 1ygoA9 PHE 84 HZ 0.05 -0.04 -0.07 -0.04 7.32 7.22 1ygoA9 LYS 85 H -0.04 0.33 -0.63 -0.55 8.42 7.53 1ygoA9 LYS 85 HA -0.05 -0.05 0.27 -0.75 4.32 3.74 1ygoA9 LYS 85 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1ygoA9 LYS 85 HB3 -0.00 0.10 -0.04 -0.04 1.79 1.81 1ygoA9 LYS 85 HG2 0.02 0.02 -0.03 -0.04 1.46 1.42 1ygoA9 LYS 85 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1ygoA9 LYS 85 HD2 0.06 0.02 -0.09 -0.04 1.69 1.63 1ygoA9 LYS 85 HD3 0.10 0.00 -0.05 -0.04 1.68 1.70 1ygoA9 LYS 85 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1ygoA9 LYS 85 HE3 0.17 -0.03 -0.08 -0.04 2.99 3.01 1ygoA9 LYS 86 H -0.04 0.46 -0.33 -0.55 8.42 7.97 1ygoA9 LYS 86 HA -0.02 0.04 0.42 -0.75 4.32 4.00 1ygoA9 LYS 86 HB2 -0.08 0.27 0.18 -0.04 1.87 2.21 1ygoA9 LYS 86 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.64 1ygoA9 LYS 86 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.41 1ygoA9 LYS 86 HG3 -0.04 0.02 0.08 -0.04 1.46 1.48 1ygoA9 LYS 86 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.63 1ygoA9 LYS 86 HD3 -0.10 -0.00 0.07 -0.04 1.68 1.61 1ygoA9 LYS 86 HE2 -0.08 0.20 0.17 -0.04 2.99 3.24 1ygoA9 LYS 86 HE3 -0.07 -0.07 0.05 -0.04 2.99 2.85 1ygoA9 LEU 87 H -0.01 0.26 -0.31 -0.55 8.37 7.77 1ygoA9 LEU 87 HA -0.02 0.16 0.62 -0.75 4.35 4.35 1ygoA9 LEU 87 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 1ygoA9 LEU 87 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 1ygoA9 LEU 87 HG -0.04 -0.08 -0.05 -0.04 1.64 1.43 1ygoA9 LEU 87 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1ygoA9 LEU 87 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.53 1ygoA9 LYS 88 H 0.00 0.41 -0.78 -0.55 8.42 7.49 1ygoA9 LYS 88 HA 0.03 0.04 0.27 -0.75 4.32 3.90 1ygoA9 LYS 88 HB2 0.05 -0.10 0.19 -0.04 1.87 1.97 1ygoA9 LYS 88 HB3 0.02 0.09 0.03 -0.04 1.79 1.89 1ygoA9 LYS 88 HG2 0.00 0.01 -0.85 -0.04 1.46 0.58 1ygoA9 LYS 88 HG3 0.01 -0.06 0.02 -0.04 1.46 1.40 1ygoA9 LYS 88 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1ygoA9 LYS 88 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1ygoA9 LYS 88 HE2 -0.01 0.11 -0.06 -0.04 2.99 3.00 1ygoA9 LYS 88 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1ygoA9 LEU 89 H 0.01 0.41 -0.45 -0.55 8.37 7.79 1ygoA9 LEU 89 HA 0.00 0.18 0.69 -0.75 4.35 4.47 1ygoA9 LEU 89 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 1ygoA9 LEU 89 HB3 -0.16 -0.25 0.13 -0.04 1.64 1.33 1ygoA9 LEU 89 HG 0.00 0.32 -0.13 -0.04 1.64 1.79 1ygoA9 LEU 89 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1ygoA9 LEU 89 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1ygoA9 HIS 90 H 0.12 0.55 -0.13 -0.55 8.41 8.41 1ygoA9 HIS 90 HA -0.03 0.07 0.27 -0.75 4.63 4.18 1ygoA9 HIS 90 HB2 -0.00 0.10 0.11 -0.04 3.26 3.43 1ygoA9 HIS 90 HB3 0.00 0.02 -0.07 -0.04 3.20 3.11 1ygoA9 HIS 90 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 1ygoA9 HIS 90 HE1 0.08 0.02 -0.01 -0.04 7.75 7.80 1ygoA9 ASN 91 H 0.06 0.11 -0.33 -0.55 8.53 7.82 1ygoA9 ASN 91 HA 0.02 0.13 0.44 -0.75 4.76 4.59 1ygoA9 ASN 91 HB2 0.05 0.02 0.08 -0.04 2.88 2.99 1ygoA9 ASN 91 HB3 0.05 0.02 -0.04 -0.04 2.79 2.79 1ygoA9 ASN 91 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 1ygoA9 ASN 91 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 1ygoA9 ALA 92 H -0.07 0.10 -0.13 -0.55 8.40 7.76 1ygoA9 ALA 92 HA -0.13 0.04 0.32 -0.75 4.34 3.81 1ygoA9 ALA 92 HB3 -0.67 0.03 0.05 -0.04 1.41 0.78 1ygoA9 MET 93 H -0.18 0.33 -0.69 -0.55 8.47 7.38 1ygoA9 MET 93 HA -0.16 0.02 0.35 -0.75 4.52 3.98 1ygoA9 MET 93 HB2 -0.15 0.27 0.10 -0.04 2.15 2.33 1ygoA9 MET 93 HB3 -0.02 -0.01 -0.06 -0.04 2.03 1.89 1ygoA9 MET 93 HG2 -1.24 -0.03 -0.05 -0.04 2.63 1.26 1ygoA9 MET 93 HG3 -0.38 0.02 -0.13 -0.04 2.56 2.03 1ygoA9 MET 93 HE3 -0.29 0.01 -0.21 -0.04 2.10 1.57 1ygoA9 ARG 94 H 0.01 0.43 0.00 -0.55 8.46 8.34 1ygoA9 ARG 94 HA 0.10 0.01 0.39 -0.75 4.34 4.08 1ygoA9 ARG 94 HB2 0.04 -0.01 0.11 -0.04 1.90 2.00 1ygoA9 ARG 94 HB3 0.06 0.04 0.16 -0.04 1.80 2.02 1ygoA9 ARG 94 HG2 -0.00 0.27 0.02 -0.04 1.67 1.92 1ygoA9 ARG 94 HG3 0.00 -0.04 -0.20 -0.04 1.67 1.40 1ygoA9 ARG 94 HD2 0.03 0.01 0.08 -0.04 3.22 3.29 1ygoA9 ARG 94 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1ygoA9 LEU 95 H -0.00 0.23 -0.88 -0.55 8.37 7.17 1ygoA9 LEU 95 HA 0.02 0.07 0.44 -0.75 4.35 4.13 1ygoA9 LEU 95 HB2 -0.04 0.08 0.10 -0.04 1.64 1.74 1ygoA9 LEU 95 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.55 1ygoA9 LEU 95 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 1ygoA9 LEU 95 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.61 1ygoA9 LEU 95 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1ygoA9 ILE 96 H 0.13 0.55 -0.11 -0.55 8.25 8.26 1ygoA9 ILE 96 HA 0.44 0.19 0.88 -0.75 4.18 4.93 1ygoA9 ILE 96 HB 0.33 -0.09 0.15 -0.04 1.89 2.24 1ygoA9 ILE 96 HG12 0.20 0.07 0.03 -0.04 1.49 1.75 1ygoA9 ILE 96 HG13 0.24 0.31 0.11 -0.04 1.21 1.83 1ygoA9 ILE 96 HG23 0.22 -0.00 -0.11 -0.04 0.93 1.00 1ygoA9 ILE 96 HD13 0.42 -0.04 -0.11 -0.04 0.88 1.11 1ygoA9 LYS 97 H 0.16 0.27 -0.22 -0.55 8.42 8.07 1ygoA9 LYS 97 HA 0.21 -0.01 0.48 -0.75 4.32 4.24 1ygoA9 LYS 97 HB2 0.13 0.01 0.14 -0.04 1.87 2.10 1ygoA9 LYS 97 HB3 0.07 0.06 -0.05 -0.04 1.79 1.82 1ygoA9 LYS 97 HG2 0.29 -0.07 -0.03 -0.04 1.46 1.60 1ygoA9 LYS 97 HG3 0.30 -0.04 -0.20 -0.04 1.46 1.48 1ygoA9 LYS 97 HD2 0.03 0.05 -0.03 -0.04 1.69 1.70 1ygoA9 LYS 97 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1ygoA9 LYS 97 HE2 0.19 -0.04 -0.07 -0.04 2.99 3.03 1ygoA9 LYS 97 HE3 0.13 0.01 -0.05 -0.04 2.99 3.04 1ygoA9 ASP 98 H -0.01 0.15 -0.42 -0.55 8.40 7.58 1ygoA9 ASP 98 HA -0.09 0.11 0.35 -0.75 4.63 4.24 1ygoA9 ASP 98 HB2 -0.21 0.05 0.01 -0.04 2.71 2.51 1ygoA9 ASP 98 HB3 -0.50 0.00 -0.04 -0.04 2.70 2.12 1ygoA9 TYR 99 H 0.11 0.13 -0.84 -0.55 8.29 7.13 1ygoA9 TYR 99 HA 0.03 0.19 0.86 -0.75 4.56 4.88 1ygoA9 TYR 99 HB2 0.08 0.08 0.08 -0.04 3.06 3.25 1ygoA9 TYR 99 HB3 0.05 -0.07 0.02 -0.04 2.98 2.93 1ygoA9 TYR 99 HD2 0.07 0.09 0.02 -0.04 7.15 7.29 1ygoA9 TYR 99 HE2 0.05 0.05 0.02 -0.04 6.85 6.93 1ygoA9 VAL 100 H 0.18 0.16 0.07 -0.55 8.24 8.10 1ygoA9 VAL 100 HA 0.05 0.06 0.78 -0.75 4.13 4.26 1ygoA9 VAL 100 HB -0.03 -0.19 0.06 -0.04 2.12 1.92 1ygoA9 VAL 100 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.89 1ygoA9 VAL 100 HG23 0.00 0.07 -0.06 -0.04 0.95 0.92 1ygoA9 SER 101 H -0.03 -0.10 0.15 -0.55 8.46 7.93 1ygoA9 SER 101 HA 0.02 0.09 0.35 -0.75 4.49 4.20 1ygoA9 SER 101 HB2 0.20 -0.00 -0.04 -0.04 3.95 4.07 1ygoA9 SER 101 HB3 0.04 0.39 0.09 -0.04 3.93 4.42 1ygoA9 GLU 102 H -0.09 0.13 0.15 -0.55 8.60 8.25 1ygoA9 GLU 102 HA -0.26 0.17 0.37 -0.75 4.29 3.82 1ygoA9 GLU 102 HB2 -0.10 0.06 0.17 -0.04 2.09 2.17 1ygoA9 GLU 102 HB3 -0.05 -0.14 0.14 -0.04 1.99 1.90 1ygoA9 GLU 102 HG2 -0.04 0.07 -0.13 -0.04 2.34 2.19 1ygoA9 GLU 102 HG3 -0.10 0.07 0.06 -0.04 2.34 2.33 1ygoA9 ASP 103 H -0.03 -0.07 -0.12 -0.55 8.40 7.63 1ygoA9 ASP 103 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1ygoA9 ASP 103 HB2 -0.01 -0.10 0.07 -0.04 2.71 2.62 1ygoA9 ASP 103 HB3 -0.05 -0.02 -0.03 -0.04 2.70 2.57 1ygoA9 LEU 104 H -0.03 -0.08 -0.31 -0.55 8.37 7.41 1ygoA9 LEU 104 HA 0.14 0.16 0.44 -0.75 4.35 4.34 1ygoA9 LEU 104 HB2 -0.12 0.05 -0.06 -0.04 1.64 1.48 1ygoA9 LEU 104 HB3 0.16 0.03 0.04 -0.04 1.64 1.84 1ygoA9 LEU 104 HG -0.20 -0.19 -0.08 -0.04 1.64 1.14 1ygoA9 LEU 104 HD13 -0.19 -0.02 -0.19 -0.04 0.93 0.48 1ygoA9 LEU 104 HD23 -0.84 0.02 -0.09 -0.04 0.89 -0.07 1ygoA9 HIS 105 H 0.13 0.23 -0.61 -0.55 8.41 7.63 1ygoA9 HIS 105 HA -0.07 -0.10 0.41 -0.75 4.63 4.12 1ygoA9 HIS 105 HB2 -0.02 0.21 0.20 -0.04 3.26 3.62 1ygoA9 HIS 105 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.29 1ygoA9 HIS 105 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1ygoA9 HIS 105 HE1 -0.04 0.02 -0.08 -0.04 7.75 7.60 1ygoA9 LYS 106 H -0.05 -0.15 0.56 -0.55 8.42 8.22 1ygoA9 LYS 106 HA 0.03 0.05 0.39 -0.75 4.32 4.04 1ygoA9 LYS 106 HB2 0.08 -0.05 0.11 -0.04 1.87 1.97 1ygoA9 LYS 106 HB3 0.08 0.23 -0.08 -0.04 1.79 1.98 1ygoA9 LYS 106 HG2 0.14 0.07 -0.30 -0.04 1.46 1.33 1ygoA9 LYS 106 HG3 0.32 0.05 -0.22 -0.04 1.46 1.58 1ygoA9 LYS 106 HD2 0.13 -0.01 -0.23 -0.04 1.69 1.53 1ygoA9 LYS 106 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.62 1ygoA9 LYS 106 HE2 0.04 0.00 -0.07 -0.04 2.99 2.92 1ygoA9 LYS 106 HE3 0.08 -0.01 -0.10 -0.04 2.99 2.92 1ygoA9 TYR 107 H -0.06 -0.14 0.38 -0.55 8.29 7.92 1ygoA9 TYR 107 HA -0.01 0.18 0.62 -0.75 4.56 4.59 1ygoA9 TYR 107 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 1ygoA9 TYR 107 HB3 0.01 0.05 -0.24 -0.04 2.98 2.75 1ygoA9 TYR 107 HD2 0.02 0.01 -0.02 -0.04 7.15 7.13 1ygoA9 TYR 107 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.76 1ygoA9 ILE 108 H -0.31 -0.18 0.21 -0.55 8.25 7.42 1ygoA9 ILE 108 HA -0.44 0.08 0.43 -0.75 4.18 3.50 1ygoA9 ILE 108 HB -0.34 -0.10 0.14 -0.04 1.89 1.54 1ygoA9 ILE 108 HG12 -0.17 0.02 -0.01 -0.04 1.49 1.29 1ygoA9 ILE 108 HG13 -0.28 0.05 0.04 -0.04 1.21 0.97 1ygoA9 ILE 108 HG23 -0.16 0.04 -0.16 -0.04 0.93 0.60 1ygoA9 ILE 108 HD13 -0.37 -0.05 -0.14 -0.04 0.88 0.28 1ygoA9 PRO 109 HA -0.03 0.11 0.49 -0.51 4.44 4.50 1ygoA9 PRO 109 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 1ygoA9 PRO 109 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1ygoA9 PRO 109 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 1ygoA9 PRO 109 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1ygoA9 PRO 109 HD2 -0.13 0.03 0.22 -0.04 3.68 3.77 1ygoA9 PRO 109 HD3 -0.12 0.21 0.26 -0.04 3.65 3.96 1ygoA9 ARG 110 H -0.02 0.21 0.05 -0.55 8.46 8.15 1ygoA9 ARG 110 HA -0.03 0.16 0.36 -0.75 4.34 4.08 1ygoA9 ARG 110 HB2 -0.05 0.05 -0.38 -0.04 1.90 1.49 1ygoA9 ARG 110 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 1ygoA9 ARG 110 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.58 1ygoA9 ARG 110 HG3 -0.04 0.12 0.08 -0.04 1.67 1.79 1ygoA9 ARG 110 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.04 1ygoA9 ARG 110 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08