============================================================================= 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 16.266 13.900 -12.212 -99.200 -91.000 HIS 6 0.900 13.815 14.602 -6.068 -99.200 -91.000 HIS 27 0.900 0.901 -11.767 0.702 -99.200 -91.000 TRP 34 1.040 -11.093 -5.921 4.072 -99.200 -91.000 TRP6 34 1.020 -12.677 -4.190 3.824 -99.200 -91.000 TYR 44 0.840 -13.083 11.331 4.890 -99.200 -91.000 PHE 65 1.000 -6.088 0.948 2.018 -99.200 -91.000 TRP 69 1.040 -3.981 5.668 2.136 -99.200 -91.000 TRP6 69 1.020 -1.774 4.865 1.913 -99.200 -91.000 TYR 73 0.840 -5.316 10.342 2.046 -99.200 -91.000 HIS 75 0.900 0.917 9.547 1.938 -99.200 -91.000 PHE 81 1.000 9.400 -1.789 3.473 -99.200 -91.000 PHE 84 1.000 2.160 -3.699 3.044 -99.200 -91.000 HIS 90 0.900 10.162 -9.896 8.539 -99.200 -91.000 TYR 99 0.840 6.931 -3.193 -7.523 -99.200 -91.000 HIS 105 0.900 16.077 -2.731 -4.619 -99.200 -91.000 TYR 107 0.840 15.647 -8.108 1.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ygoA19 GLY 1 HA2 -0.03 -0.02 0.07 -0.51 4.01 3.53 1ygoA19 GLY 1 HA3 -0.03 -0.02 0.18 -0.51 4.01 3.63 1ygoA19 SER 2 H -0.03 0.24 -0.07 -0.55 8.46 8.05 1ygoA19 SER 2 HA -0.22 0.12 0.78 -0.75 4.49 4.42 1ygoA19 SER 2 HB2 -0.09 -0.05 0.03 -0.04 3.95 3.80 1ygoA19 SER 2 HB3 -0.13 0.06 0.01 -0.04 3.93 3.82 1ygoA19 HIS 3 H -0.23 0.17 0.01 -0.55 8.41 7.82 1ygoA19 HIS 3 HA 0.05 0.04 0.37 -0.75 4.63 4.33 1ygoA19 HIS 3 HB2 0.11 -0.03 0.16 -0.04 3.26 3.46 1ygoA19 HIS 3 HB3 0.26 0.05 0.07 -0.04 3.20 3.53 1ygoA19 HIS 3 HD2 0.06 0.03 0.03 -0.04 6.97 7.05 1ygoA19 HIS 3 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1ygoA19 MET 4 H 0.25 0.15 0.35 -0.55 8.47 8.68 1ygoA19 MET 4 HA 0.10 -0.04 0.35 -0.75 4.52 4.17 1ygoA19 MET 4 HB2 0.03 -0.01 -0.61 -0.04 2.15 1.52 1ygoA19 MET 4 HB3 0.01 0.05 0.03 -0.04 2.03 2.08 1ygoA19 MET 4 HG2 0.02 -0.11 0.11 -0.04 2.63 2.60 1ygoA19 MET 4 HG3 0.04 0.03 0.06 -0.04 2.56 2.65 1ygoA19 MET 4 HE3 0.01 0.06 -0.00 -0.04 2.10 2.12 1ygoA19 SER 5 H 0.01 0.09 0.14 -0.55 8.46 8.14 1ygoA19 SER 5 HA -0.03 0.02 0.37 -0.75 4.49 4.08 1ygoA19 SER 5 HB2 -0.11 0.23 -0.21 -0.04 3.95 3.81 1ygoA19 SER 5 HB3 -0.10 -0.02 0.21 -0.04 3.93 3.97 1ygoA19 HIS 6 H 0.06 0.08 -0.02 -0.55 8.41 7.98 1ygoA19 HIS 6 HA 0.00 0.25 0.83 -0.75 4.63 4.96 1ygoA19 HIS 6 HB2 -0.00 -0.02 -0.15 -0.04 3.26 3.05 1ygoA19 HIS 6 HB3 -0.01 -0.24 0.01 -0.04 3.20 2.91 1ygoA19 HIS 6 HD2 0.03 -0.11 -0.19 -0.04 6.97 6.66 1ygoA19 HIS 6 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 1ygoA19 LEU 7 H 0.16 0.12 0.12 -0.55 8.37 8.21 1ygoA19 LEU 7 HA 0.04 0.19 0.62 -0.75 4.35 4.45 1ygoA19 LEU 7 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 1ygoA19 LEU 7 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 1ygoA19 LEU 7 HG 0.03 0.00 0.00 -0.04 1.64 1.64 1ygoA19 LEU 7 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1ygoA19 LEU 7 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1ygoA19 ASP 8 H 0.02 0.10 0.03 -0.55 8.40 8.00 1ygoA19 ASP 8 HA -0.01 0.16 0.36 -0.75 4.63 4.39 1ygoA19 ASP 8 HB2 0.00 0.15 -0.32 -0.04 2.71 2.50 1ygoA19 ASP 8 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 1ygoA19 ASN 9 H -0.05 0.05 0.01 -0.55 8.53 7.99 1ygoA19 ASN 9 HA -0.19 0.06 0.30 -0.75 4.76 4.18 1ygoA19 ASN 9 HB2 -0.07 0.07 0.10 -0.04 2.88 2.93 1ygoA19 ASN 9 HB3 -0.11 0.05 0.06 -0.04 2.79 2.75 1ygoA19 ASN 9 HD21 -0.08 0.05 -0.11 -0.04 7.03 6.85 1ygoA19 ASN 9 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 1ygoA19 THR 10 H -0.05 0.20 0.21 -0.55 8.28 8.09 1ygoA19 THR 10 HA 0.00 0.18 0.36 -0.75 4.39 4.18 1ygoA19 THR 10 HB 0.02 -0.14 0.15 -0.04 4.32 4.30 1ygoA19 THR 10 HG23 0.03 -0.04 0.01 -0.04 1.22 1.18 1ygoA19 MET 11 H -0.01 0.15 0.05 -0.55 8.47 8.12 1ygoA19 MET 11 HA -0.03 0.02 0.37 -0.75 4.52 4.13 1ygoA19 MET 11 HB2 0.00 0.05 -0.01 -0.04 2.15 2.15 1ygoA19 MET 11 HB3 -0.02 0.01 0.08 -0.04 2.03 2.05 1ygoA19 MET 11 HG2 0.01 0.04 0.06 -0.04 2.63 2.70 1ygoA19 MET 11 HG3 0.04 -0.06 0.16 -0.04 2.56 2.66 1ygoA19 MET 11 HE3 0.07 0.01 -0.01 -0.04 2.10 2.14 1ygoA19 ALA 12 H -0.02 0.12 0.21 -0.55 8.40 8.16 1ygoA19 ALA 12 HA 0.00 -0.00 0.32 -0.75 4.34 3.91 1ygoA19 ALA 12 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1ygoA19 ILE 13 H -0.01 0.53 0.18 -0.55 8.25 8.40 1ygoA19 ILE 13 HA 0.03 0.03 0.37 -0.75 4.18 3.86 1ygoA19 ILE 13 HB -0.04 0.08 0.16 -0.04 1.89 2.05 1ygoA19 ILE 13 HG12 0.07 -0.01 -0.01 -0.04 1.49 1.50 1ygoA19 ILE 13 HG13 0.06 -0.13 -0.07 -0.04 1.21 1.02 1ygoA19 ILE 13 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 1ygoA19 ILE 13 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1ygoA19 ARG 14 H -0.02 -0.05 -0.56 -0.55 8.46 7.28 1ygoA19 ARG 14 HA -0.01 0.15 0.34 -0.75 4.34 4.07 1ygoA19 ARG 14 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 1ygoA19 ARG 14 HB3 -0.02 -0.08 -0.02 -0.04 1.80 1.64 1ygoA19 ARG 14 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.66 1ygoA19 ARG 14 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1ygoA19 ARG 14 HD2 -0.01 -0.04 -0.14 -0.04 3.22 2.99 1ygoA19 ARG 14 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1ygoA19 LEU 15 H 0.00 0.24 -0.28 -0.55 8.37 7.79 1ygoA19 LEU 15 HA 0.01 0.05 0.43 -0.75 4.35 4.09 1ygoA19 LEU 15 HB2 0.00 -0.09 0.05 -0.04 1.64 1.56 1ygoA19 LEU 15 HB3 0.02 0.02 -0.11 -0.04 1.64 1.52 1ygoA19 LEU 15 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1ygoA19 LEU 15 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 1ygoA19 LEU 15 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1ygoA19 LEU 16 H 0.03 0.19 -0.32 -0.55 8.37 7.73 1ygoA19 LEU 16 HA 0.09 -0.01 0.34 -0.75 4.35 4.02 1ygoA19 LEU 16 HB2 0.06 -0.06 0.09 -0.04 1.64 1.69 1ygoA19 LEU 16 HB3 0.04 0.05 0.05 -0.04 1.64 1.74 1ygoA19 LEU 16 HG 0.04 -0.08 -0.03 -0.04 1.64 1.52 1ygoA19 LEU 16 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.73 1ygoA19 LEU 16 HD23 0.22 -0.00 -0.01 -0.04 0.89 1.06 1ygoA19 PRO 17 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1ygoA19 PRO 17 HB2 0.06 -0.19 0.13 -0.04 2.28 2.24 1ygoA19 PRO 17 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 1ygoA19 PRO 17 HG2 0.09 -0.01 0.11 -0.04 2.03 2.18 1ygoA19 PRO 17 HG3 0.05 0.12 0.15 -0.04 2.03 2.31 1ygoA19 PRO 17 HD2 0.14 -0.00 0.19 -0.04 3.68 3.96 1ygoA19 PRO 17 HD3 0.09 0.23 0.25 -0.04 3.65 4.18 1ygoA19 LEU 18 H 0.03 0.22 0.24 -0.55 8.37 8.31 1ygoA19 LEU 18 HA 0.02 0.08 0.41 -0.75 4.35 4.10 1ygoA19 LEU 18 HB2 0.02 0.04 0.20 -0.04 1.64 1.86 1ygoA19 LEU 18 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1ygoA19 LEU 18 HG 0.02 0.00 0.02 -0.04 1.64 1.65 1ygoA19 LEU 18 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 1ygoA19 LEU 18 HD23 0.02 0.04 0.02 -0.04 0.89 0.93 1ygoA19 PRO 19 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1ygoA19 PRO 19 HB2 0.03 0.04 -0.04 -0.04 2.28 2.26 1ygoA19 PRO 19 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1ygoA19 PRO 19 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1ygoA19 PRO 19 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 1ygoA19 PRO 19 HD2 0.03 0.01 -0.03 -0.04 3.68 3.65 1ygoA19 PRO 19 HD3 0.02 0.13 0.16 -0.04 3.65 3.93 1ygoA19 VAL 20 H 0.03 0.22 -0.54 -0.55 8.24 7.40 1ygoA19 VAL 20 HA 0.03 0.12 0.62 -0.75 4.13 4.15 1ygoA19 VAL 20 HB 0.06 0.14 0.03 -0.04 2.12 2.32 1ygoA19 VAL 20 HG13 0.11 -0.01 0.02 -0.04 0.97 1.04 1ygoA19 VAL 20 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.95 1ygoA19 ARG 21 H 0.01 0.45 -0.04 -0.55 8.46 8.32 1ygoA19 ARG 21 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1ygoA19 ARG 21 HB2 0.00 0.13 0.02 -0.04 1.90 2.01 1ygoA19 ARG 21 HB3 0.02 0.11 0.13 -0.04 1.80 2.03 1ygoA19 ARG 21 HG2 0.05 0.05 -0.07 -0.04 1.67 1.66 1ygoA19 ARG 21 HG3 0.05 -0.16 -0.08 -0.04 1.67 1.44 1ygoA19 ARG 21 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.20 1ygoA19 ARG 21 HD3 0.07 0.03 -0.04 -0.04 3.22 3.23 1ygoA19 ALA 22 H 0.02 0.50 -0.37 -0.55 8.40 8.00 1ygoA19 ALA 22 HA 0.03 -0.06 0.31 -0.75 4.34 3.86 1ygoA19 ALA 22 HB3 0.02 0.05 0.02 -0.04 1.41 1.45 1ygoA19 GLN 23 H 0.01 0.46 -0.79 -0.55 8.47 7.59 1ygoA19 GLN 23 HA 0.02 0.06 0.44 -0.75 4.36 4.13 1ygoA19 GLN 23 HB2 0.01 0.21 0.19 -0.04 2.15 2.52 1ygoA19 GLN 23 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1ygoA19 GLN 23 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1ygoA19 GLN 23 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1ygoA19 GLN 23 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1ygoA19 GLN 23 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 1ygoA19 LEU 24 H -0.01 0.33 0.01 -0.55 8.37 8.16 1ygoA19 LEU 24 HA 0.01 0.06 0.43 -0.75 4.35 4.10 1ygoA19 LEU 24 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 1ygoA19 LEU 24 HB3 0.05 0.11 0.10 -0.04 1.64 1.86 1ygoA19 LEU 24 HG 0.09 0.08 -0.03 -0.04 1.64 1.74 1ygoA19 LEU 24 HD13 0.27 -0.02 -0.29 -0.04 0.93 0.85 1ygoA19 LEU 24 HD23 -0.10 -0.05 0.06 -0.04 0.89 0.76 1ygoA19 CYS 25 H 0.06 0.45 -0.30 -0.55 8.50 8.16 1ygoA19 CYS 25 HA 0.10 -0.03 0.28 -0.75 4.58 4.18 1ygoA19 CYS 25 HB2 0.04 0.19 0.02 -0.04 2.97 3.18 1ygoA19 CYS 25 HB3 0.06 -0.27 -0.13 -0.04 2.97 2.58 1ygoA19 ALA 26 H 0.04 0.57 -0.27 -0.55 8.40 8.20 1ygoA19 ALA 26 HA 0.01 -0.06 0.45 -0.75 4.34 3.98 1ygoA19 ALA 26 HB3 0.02 0.08 0.13 -0.04 1.41 1.60 1ygoA19 HIS 27 H 0.12 0.37 -0.35 -0.55 8.41 8.00 1ygoA19 HIS 27 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1ygoA19 HIS 27 HB2 -0.03 0.06 0.10 -0.04 3.26 3.35 1ygoA19 HIS 27 HB3 -0.04 0.16 0.26 -0.04 3.20 3.53 1ygoA19 HIS 27 HD2 -0.13 -0.02 -0.07 -0.04 6.97 6.71 1ygoA19 HIS 27 HE1 -0.04 0.01 -0.07 -0.04 7.75 7.61 1ygoA19 LEU 28 H 0.10 0.64 0.05 -0.55 8.37 8.61 1ygoA19 LEU 28 HA -0.18 0.04 0.38 -0.75 4.35 3.83 1ygoA19 LEU 28 HB2 0.09 0.11 0.10 -0.04 1.64 1.90 1ygoA19 LEU 28 HB3 0.06 -0.14 -0.04 -0.04 1.64 1.48 1ygoA19 LEU 28 HG 0.10 -0.01 0.02 -0.04 1.64 1.72 1ygoA19 LEU 28 HD13 0.20 0.01 -0.06 -0.04 0.93 1.04 1ygoA19 LEU 28 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1ygoA19 ASP 29 H -0.01 0.42 -0.59 -0.55 8.40 7.67 1ygoA19 ASP 29 HA -0.00 -0.16 0.42 -0.75 4.63 4.13 1ygoA19 ASP 29 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.81 1ygoA19 ASP 29 HB3 -0.02 0.41 0.19 -0.04 2.70 3.23 1ygoA19 ALA 30 H -0.09 0.49 -0.29 -0.55 8.40 7.96 1ygoA19 ALA 30 HA -0.04 0.06 0.48 -0.75 4.34 4.09 1ygoA19 ALA 30 HB3 -0.09 0.04 0.12 -0.04 1.41 1.44 1ygoA19 LEU 31 H -0.12 0.18 -0.17 -0.55 8.37 7.72 1ygoA19 LEU 31 HA -0.05 0.10 0.45 -0.75 4.35 4.09 1ygoA19 LEU 31 HB2 -0.11 0.00 0.15 -0.04 1.64 1.64 1ygoA19 LEU 31 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1ygoA19 LEU 31 HG -0.07 0.05 0.03 -0.04 1.64 1.61 1ygoA19 LEU 31 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.60 1ygoA19 LEU 31 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1ygoA19 ASP 32 H 0.01 0.28 -0.40 -0.55 8.40 7.74 1ygoA19 ASP 32 HA 0.16 -0.12 0.35 -0.75 4.63 4.28 1ygoA19 ASP 32 HB2 0.03 0.15 -0.38 -0.04 2.71 2.47 1ygoA19 ASP 32 HB3 0.05 -0.01 0.30 -0.04 2.70 3.00 1ygoA19 VAL 33 H 0.11 0.12 -0.02 -0.55 8.24 7.91 1ygoA19 VAL 33 HA -0.08 0.24 0.77 -0.75 4.13 4.31 1ygoA19 VAL 33 HB -0.06 -0.05 0.14 -0.04 2.12 2.11 1ygoA19 VAL 33 HG13 -0.04 0.12 -0.25 -0.04 0.97 0.76 1ygoA19 VAL 33 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 1ygoA19 TRP 34 H 0.33 0.18 0.01 -0.55 7.97 7.94 1ygoA19 TRP 34 HA -0.22 0.11 0.37 -0.75 4.62 4.13 1ygoA19 TRP 34 HB2 -0.15 0.05 -0.09 -0.04 3.23 3.00 1ygoA19 TRP 34 HB3 -0.08 -0.03 0.02 -0.04 3.23 3.10 1ygoA19 TRP 34 HD1 -0.05 -0.02 -0.01 -0.04 7.22 7.10 1ygoA19 TRP 34 HE1 -0.03 0.12 -0.04 -0.04 10.20 10.21 1ygoA19 TRP 34 HE3 -0.08 -0.03 -0.22 -0.04 7.59 7.22 1ygoA19 TRP 34 HZ2 -0.02 0.08 -0.05 -0.04 7.44 7.41 1ygoA19 TRP 34 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.06 1ygoA19 TRP 34 HH2 -0.00 0.06 -0.05 -0.04 7.19 7.16 1ygoA19 GLN 35 H -1.05 0.14 -0.30 -0.55 8.47 6.71 1ygoA19 GLN 35 HA -1.00 0.07 0.35 -0.75 4.36 3.02 1ygoA19 GLN 35 HB2 -0.90 0.00 0.02 -0.04 2.15 1.23 1ygoA19 GLN 35 HB3 -0.48 0.10 -0.13 -0.04 2.02 1.47 1ygoA19 GLN 35 HG2 -0.50 0.03 -0.01 -0.04 2.40 1.88 1ygoA19 GLN 35 HG3 -1.27 -0.04 -0.01 -0.04 2.39 1.03 1ygoA19 GLN 35 HE21 -0.27 -0.02 -0.03 -0.04 6.97 6.61 1ygoA19 GLN 35 HE22 -0.12 0.05 -0.03 -0.04 7.69 7.54 1ygoA19 GLN 36 H -0.33 0.16 -0.46 -0.55 8.47 7.29 1ygoA19 GLN 36 HA -0.21 0.09 0.41 -0.75 4.36 3.90 1ygoA19 GLN 36 HB2 -0.16 0.16 0.12 -0.04 2.15 2.23 1ygoA19 GLN 36 HB3 -0.14 0.04 -0.05 -0.04 2.02 1.83 1ygoA19 GLN 36 HG2 -0.11 0.05 0.01 -0.04 2.40 2.31 1ygoA19 GLN 36 HG3 -0.16 -0.04 -0.03 -0.04 2.39 2.12 1ygoA19 GLN 36 HE21 -0.07 0.06 0.03 -0.04 6.97 6.95 1ygoA19 GLN 36 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 1ygoA19 LEU 37 H -0.31 0.22 -0.31 -0.55 8.37 7.43 1ygoA19 LEU 37 HA -0.31 0.11 0.36 -0.75 4.35 3.76 1ygoA19 LEU 37 HB2 -0.68 0.09 0.16 -0.04 1.64 1.18 1ygoA19 LEU 37 HB3 -0.97 0.01 -0.08 -0.04 1.64 0.56 1ygoA19 LEU 37 HG -0.17 0.04 -0.05 -0.04 1.64 1.42 1ygoA19 LEU 37 HD13 -0.09 -0.02 -0.10 -0.04 0.93 0.68 1ygoA19 LEU 37 HD23 -0.17 0.01 -0.09 -0.04 0.89 0.60 1ygoA19 ALA 38 H -0.54 0.41 -0.07 -0.55 8.40 7.65 1ygoA19 ALA 38 HA -0.08 0.06 0.25 -0.75 4.34 3.81 1ygoA19 ALA 38 HB3 -0.10 0.02 0.01 -0.04 1.41 1.29 1ygoA19 THR 39 H -0.22 0.40 -0.22 -0.55 8.28 7.69 1ygoA19 THR 39 HA -0.09 -0.04 0.42 -0.75 4.39 3.93 1ygoA19 THR 39 HB -0.15 0.08 0.03 -0.04 4.32 4.24 1ygoA19 THR 39 HG23 -0.09 -0.00 0.01 -0.04 1.22 1.09 1ygoA19 ALA 40 H -0.18 0.41 -0.36 -0.55 8.40 7.73 1ygoA19 ALA 40 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 1ygoA19 ALA 40 HB3 -0.16 0.01 0.13 -0.04 1.41 1.35 1ygoA19 VAL 41 H -0.15 0.38 -0.45 -0.55 8.24 7.47 1ygoA19 VAL 41 HA -0.04 0.13 0.78 -0.75 4.13 4.25 1ygoA19 VAL 41 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 1ygoA19 VAL 41 HG13 -0.38 -0.03 -0.15 -0.04 0.97 0.37 1ygoA19 VAL 41 HG23 -0.24 0.03 -0.17 -0.04 0.95 0.53 1ygoA19 LYS 42 H -0.06 0.25 -0.44 -0.55 8.42 7.61 1ygoA19 LYS 42 HA -0.05 -0.06 0.42 -0.75 4.32 3.88 1ygoA19 LYS 42 HB2 -0.03 0.02 -0.09 -0.04 1.87 1.73 1ygoA19 LYS 42 HB3 -0.00 0.16 0.08 -0.04 1.79 1.98 1ygoA19 LYS 42 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1ygoA19 LYS 42 HG3 -0.10 -0.04 -0.19 -0.04 1.46 1.09 1ygoA19 LYS 42 HD2 -0.05 0.05 0.05 -0.04 1.69 1.70 1ygoA19 LYS 42 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.57 1ygoA19 LYS 42 HE2 -0.09 -0.05 -0.09 -0.04 2.99 2.71 1ygoA19 LYS 42 HE3 -0.07 0.08 -0.06 -0.04 2.99 2.91 1ygoA19 LEU 43 H -0.02 0.08 -0.02 -0.55 8.37 7.87 1ygoA19 LEU 43 HA 0.07 0.24 0.87 -0.75 4.35 4.78 1ygoA19 LEU 43 HB2 0.10 0.01 -0.10 -0.04 1.64 1.61 1ygoA19 LEU 43 HB3 0.15 -0.04 -0.17 -0.04 1.64 1.54 1ygoA19 LEU 43 HG 0.29 0.15 -0.11 -0.04 1.64 1.93 1ygoA19 LEU 43 HD13 0.40 -0.03 -0.08 -0.04 0.93 1.18 1ygoA19 LEU 43 HD23 0.33 -0.00 0.03 -0.04 0.89 1.22 1ygoA19 TYR 44 H 0.23 0.14 0.12 -0.55 8.29 8.23 1ygoA19 TYR 44 HA 0.07 0.23 0.50 -0.75 4.56 4.61 1ygoA19 TYR 44 HB2 0.09 -0.06 0.19 -0.04 3.06 3.25 1ygoA19 TYR 44 HB3 0.06 -0.07 0.09 -0.04 2.98 3.02 1ygoA19 TYR 44 HD2 0.09 -0.03 0.06 -0.04 7.15 7.24 1ygoA19 TYR 44 HE2 0.06 0.04 0.01 -0.04 6.85 6.92 1ygoA19 PRO 45 HA 0.08 0.08 0.35 -0.51 4.44 4.45 1ygoA19 PRO 45 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1ygoA19 PRO 45 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 1ygoA19 PRO 45 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 1ygoA19 PRO 45 HG3 0.04 0.11 0.11 -0.04 2.03 2.25 1ygoA19 PRO 45 HD2 0.18 0.08 0.22 -0.04 3.68 4.11 1ygoA19 PRO 45 HD3 0.07 0.29 0.29 -0.04 3.65 4.26 1ygoA19 ASP 46 H 0.16 0.08 -0.50 -0.55 8.40 7.60 1ygoA19 ASP 46 HA 0.07 0.16 0.55 -0.75 4.63 4.67 1ygoA19 ASP 46 HB2 0.05 0.02 -0.04 -0.04 2.71 2.71 1ygoA19 ASP 46 HB3 0.04 0.06 0.05 -0.04 2.70 2.82 1ygoA19 GLN 47 H 0.18 0.24 -0.17 -0.55 8.47 8.18 1ygoA19 GLN 47 HA 0.11 0.13 0.53 -0.75 4.36 4.38 1ygoA19 GLN 47 HB2 0.24 0.09 0.08 -0.04 2.15 2.52 1ygoA19 GLN 47 HB3 0.19 0.01 0.04 -0.04 2.02 2.22 1ygoA19 GLN 47 HG2 0.13 -0.10 -0.00 -0.04 2.40 2.39 1ygoA19 GLN 47 HG3 0.30 -0.02 0.07 -0.04 2.39 2.71 1ygoA19 GLN 47 HE21 0.06 0.05 -0.01 -0.04 6.97 7.03 1ygoA19 GLN 47 HE22 0.08 -0.03 0.01 -0.04 7.69 7.71 1ygoA19 VAL 48 H 0.16 0.38 -0.21 -0.55 8.24 8.02 1ygoA19 VAL 48 HA 0.26 0.04 0.36 -0.75 4.13 4.03 1ygoA19 VAL 48 HB 0.11 0.08 -0.01 -0.04 2.12 2.26 1ygoA19 VAL 48 HG13 0.10 0.04 -0.14 -0.04 0.97 0.93 1ygoA19 VAL 48 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 1ygoA19 GLU 49 H 0.12 0.27 -0.43 -0.55 8.60 8.01 1ygoA19 GLU 49 HA 0.12 0.04 0.36 -0.75 4.29 4.06 1ygoA19 GLU 49 HB2 0.08 0.12 0.14 -0.04 2.09 2.39 1ygoA19 GLU 49 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 1ygoA19 GLU 49 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 1ygoA19 GLU 49 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 1ygoA19 GLN 50 H 0.10 0.25 -0.41 -0.55 8.47 7.86 1ygoA19 GLN 50 HA 0.05 0.06 0.37 -0.75 4.36 4.08 1ygoA19 GLN 50 HB2 0.09 0.16 0.16 -0.04 2.15 2.52 1ygoA19 GLN 50 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 1ygoA19 GLN 50 HG2 0.04 -0.00 0.02 -0.04 2.40 2.42 1ygoA19 GLN 50 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 1ygoA19 GLN 50 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1ygoA19 GLN 50 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 1ygoA19 ILE 51 H 0.12 0.33 -0.33 -0.55 8.25 7.83 1ygoA19 ILE 51 HA -0.01 0.04 0.42 -0.75 4.18 3.87 1ygoA19 ILE 51 HB 0.21 0.10 0.08 -0.04 1.89 2.24 1ygoA19 ILE 51 HG12 0.16 -0.06 -0.12 -0.04 1.49 1.43 1ygoA19 ILE 51 HG13 0.18 0.25 0.08 -0.04 1.21 1.67 1ygoA19 ILE 51 HG23 -0.19 -0.05 -0.03 -0.04 0.93 0.62 1ygoA19 ILE 51 HD13 0.40 -0.03 -0.10 -0.04 0.88 1.11 1ygoA19 SER 52 H 0.12 0.56 -0.08 -0.55 8.46 8.51 1ygoA19 SER 52 HA -0.14 -0.05 0.32 -0.75 4.49 3.86 1ygoA19 SER 52 HB2 0.29 0.03 0.09 -0.04 3.95 4.32 1ygoA19 SER 52 HB3 0.10 0.13 0.03 -0.04 3.93 4.15 1ygoA19 SER 53 H 0.01 0.35 -0.58 -0.55 8.46 7.70 1ygoA19 SER 53 HA 0.00 0.03 0.37 -0.75 4.49 4.14 1ygoA19 SER 53 HB2 0.02 0.11 0.14 -0.04 3.95 4.17 1ygoA19 SER 53 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 1ygoA19 GLN 54 H -0.04 0.34 -0.02 -0.55 8.47 8.21 1ygoA19 GLN 54 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1ygoA19 GLN 54 HB2 -0.06 0.02 0.10 -0.04 2.15 2.16 1ygoA19 GLN 54 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.94 1ygoA19 GLN 54 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 1ygoA19 GLN 54 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1ygoA19 GLN 54 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1ygoA19 GLN 54 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1ygoA19 LYS 55 H -0.15 0.52 -0.34 -0.55 8.42 7.89 1ygoA19 LYS 55 HA -0.18 -0.01 0.25 -0.75 4.32 3.63 1ygoA19 LYS 55 HB2 -0.50 0.01 -0.05 -0.04 1.87 1.29 1ygoA19 LYS 55 HB3 -0.27 0.15 0.02 -0.04 1.79 1.65 1ygoA19 LYS 55 HG2 -0.24 -0.03 0.04 -0.04 1.46 1.19 1ygoA19 LYS 55 HG3 -0.64 -0.21 -0.04 -0.04 1.46 0.53 1ygoA19 LYS 55 HD2 -0.24 -0.08 -0.03 -0.04 1.69 1.30 1ygoA19 LYS 55 HD3 -0.33 0.01 -0.06 -0.04 1.68 1.25 1ygoA19 LYS 55 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 1ygoA19 LYS 55 HE3 -0.08 0.07 -0.41 -0.04 2.99 2.52 1ygoA19 GLN 56 H -0.07 0.51 -0.39 -0.55 8.47 7.97 1ygoA19 GLN 56 HA -0.03 -0.04 0.39 -0.75 4.36 3.93 1ygoA19 GLN 56 HB2 -0.02 0.20 0.22 -0.04 2.15 2.51 1ygoA19 GLN 56 HB3 -0.01 0.01 0.01 -0.04 2.02 1.98 1ygoA19 GLN 56 HG2 0.00 -0.05 0.12 -0.04 2.40 2.43 1ygoA19 GLN 56 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1ygoA19 GLN 56 HE21 -0.01 0.02 0.14 -0.04 6.97 7.08 1ygoA19 GLN 56 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1ygoA19 ARG 57 H -0.05 0.40 -0.72 -0.55 8.46 7.53 1ygoA19 ARG 57 HA -0.03 0.04 0.69 -0.75 4.34 4.30 1ygoA19 ARG 57 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.90 1ygoA19 ARG 57 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1ygoA19 ARG 57 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.44 1ygoA19 ARG 57 HG3 -0.02 0.13 0.09 -0.04 1.67 1.82 1ygoA19 ARG 57 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.20 1ygoA19 ARG 57 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 1ygoA19 GLY 58 H -0.04 0.12 0.05 -0.55 8.43 8.02 1ygoA19 GLY 58 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.74 1ygoA19 GLY 58 HA3 -0.04 0.25 0.88 -0.51 4.01 4.60 1ygoA19 ARG 59 H -0.07 0.24 0.04 -0.55 8.46 8.11 1ygoA19 ARG 59 HA -0.13 0.06 0.36 -0.75 4.34 3.88 1ygoA19 ARG 59 HB2 -0.05 0.23 -0.15 -0.04 1.90 1.89 1ygoA19 ARG 59 HB3 -0.07 -0.31 0.26 -0.04 1.80 1.64 1ygoA19 ARG 59 HG2 -0.06 0.02 0.08 -0.04 1.67 1.67 1ygoA19 ARG 59 HG3 -0.05 -0.02 -0.04 -0.04 1.67 1.52 1ygoA19 ARG 59 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1ygoA19 ARG 59 HD3 -0.03 0.03 0.00 -0.04 3.22 3.19 1ygoA19 SER 60 H -0.09 0.14 0.18 -0.55 8.46 8.15 1ygoA19 SER 60 HA -0.05 0.01 0.30 -0.75 4.49 4.00 1ygoA19 SER 60 HB2 -0.04 0.10 0.19 -0.04 3.95 4.16 1ygoA19 SER 60 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 1ygoA19 ALA 61 H -0.25 0.13 -0.08 -0.55 8.40 7.66 1ygoA19 ALA 61 HA -0.30 0.20 0.28 -0.75 4.34 3.76 1ygoA19 ALA 61 HB3 -0.99 0.03 -0.03 -0.04 1.41 0.38 1ygoA19 SER 62 H -0.04 0.11 -0.32 -0.55 8.46 7.67 1ygoA19 SER 62 HA 0.22 0.06 0.35 -0.75 4.49 4.38 1ygoA19 SER 62 HB2 0.13 0.03 -0.10 -0.04 3.95 3.98 1ygoA19 SER 62 HB3 0.17 0.04 0.02 -0.04 3.93 4.12 1ygoA19 ASN 63 H 0.03 0.29 -0.48 -0.55 8.53 7.82 1ygoA19 ASN 63 HA 0.07 0.06 0.33 -0.75 4.76 4.47 1ygoA19 ASN 63 HB2 0.01 0.14 0.15 -0.04 2.88 3.14 1ygoA19 ASN 63 HB3 0.01 0.06 -0.03 -0.04 2.79 2.79 1ygoA19 ASN 63 HD21 0.01 0.07 -0.03 -0.04 7.03 7.03 1ygoA19 ASN 63 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 1ygoA19 GLU 64 H 0.03 0.29 -0.15 -0.55 8.60 8.22 1ygoA19 GLU 64 HA 0.05 0.10 0.41 -0.75 4.29 4.09 1ygoA19 GLU 64 HB2 0.02 0.06 0.11 -0.04 2.09 2.25 1ygoA19 GLU 64 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.96 1ygoA19 GLU 64 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1ygoA19 GLU 64 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1ygoA19 PHE 65 H 0.23 0.43 -0.23 -0.55 8.34 8.22 1ygoA19 PHE 65 HA 0.15 0.01 0.35 -0.75 4.62 4.36 1ygoA19 PHE 65 HB2 0.17 -0.01 0.03 -0.04 3.15 3.30 1ygoA19 PHE 65 HB3 0.10 0.05 0.12 -0.04 3.06 3.29 1ygoA19 PHE 65 HD2 0.06 0.00 -0.07 -0.04 7.28 7.23 1ygoA19 PHE 65 HE2 -0.31 0.04 -0.14 -0.04 7.38 6.92 1ygoA19 PHE 65 HZ -1.03 0.10 -0.22 -0.04 7.32 6.14 1ygoA19 LEU 66 H 0.17 0.58 -0.26 -0.55 8.37 8.31 1ygoA19 LEU 66 HA -0.07 -0.01 0.30 -0.75 4.35 3.82 1ygoA19 LEU 66 HB2 0.11 0.17 0.12 -0.04 1.64 2.00 1ygoA19 LEU 66 HB3 0.07 0.04 -0.10 -0.04 1.64 1.61 1ygoA19 LEU 66 HG 0.13 -0.02 -0.05 -0.04 1.64 1.66 1ygoA19 LEU 66 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 1ygoA19 LEU 66 HD23 0.23 -0.01 -0.08 -0.04 0.89 0.98 1ygoA19 ASN 67 H 0.06 0.28 -0.48 -0.55 8.53 7.84 1ygoA19 ASN 67 HA 0.03 0.10 0.37 -0.75 4.76 4.51 1ygoA19 ASN 67 HB2 0.05 0.07 0.22 -0.04 2.88 3.18 1ygoA19 ASN 67 HB3 0.04 -0.03 -0.04 -0.04 2.79 2.72 1ygoA19 ASN 67 HD21 0.04 0.12 -0.08 -0.04 7.03 7.07 1ygoA19 ASN 67 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.64 1ygoA19 ILE 68 H 0.07 0.48 -0.08 -0.55 8.25 8.17 1ygoA19 ILE 68 HA 0.07 0.08 0.44 -0.75 4.18 4.02 1ygoA19 ILE 68 HB 0.17 0.01 0.09 -0.04 1.89 2.13 1ygoA19 ILE 68 HG12 0.09 -0.02 -0.00 -0.04 1.49 1.52 1ygoA19 ILE 68 HG13 0.09 0.08 0.06 -0.04 1.21 1.40 1ygoA19 ILE 68 HG23 0.16 -0.03 -0.04 -0.04 0.93 0.98 1ygoA19 ILE 68 HD13 0.15 -0.03 -0.06 -0.04 0.88 0.90 1ygoA19 TRP 69 H 0.07 0.64 0.00 -0.55 7.97 8.13 1ygoA19 TRP 69 HA 0.13 0.03 0.43 -0.75 4.62 4.46 1ygoA19 TRP 69 HB2 -0.57 -0.03 0.06 -0.04 3.23 2.65 1ygoA19 TRP 69 HB3 -0.72 0.06 -0.05 -0.04 3.23 2.48 1ygoA19 TRP 69 HD1 -0.28 0.01 -0.01 -0.04 7.22 6.90 1ygoA19 TRP 69 HE1 -0.42 0.11 0.01 -0.04 10.20 9.85 1ygoA19 TRP 69 HE3 -0.26 0.05 -0.21 -0.04 7.59 7.14 1ygoA19 TRP 69 HZ2 -0.27 0.04 -0.06 -0.04 7.44 7.12 1ygoA19 TRP 69 HZ3 -0.09 -0.03 -0.13 -0.04 7.13 6.84 1ygoA19 TRP 69 HH2 -0.21 -0.06 -0.26 -0.04 7.19 6.62 1ygoA19 GLY 70 H 0.04 0.22 -1.02 -0.55 8.43 7.12 1ygoA19 GLY 70 HA2 -0.16 0.02 0.89 -0.51 4.01 4.25 1ygoA19 GLY 70 HA3 -0.00 0.18 0.36 -0.51 4.01 4.04 1ygoA19 GLY 71 H -0.06 -0.09 -0.20 -0.55 8.43 7.54 1ygoA19 GLY 71 HA2 -0.05 0.06 0.50 -0.51 4.01 4.01 1ygoA19 GLY 71 HA3 -0.03 0.21 0.35 -0.51 4.01 4.03 1ygoA19 GLN 72 H -0.04 0.33 0.20 -0.55 8.47 8.41 1ygoA19 GLN 72 HA -0.14 0.21 0.77 -0.75 4.36 4.45 1ygoA19 GLN 72 HB2 -0.25 0.03 0.06 -0.04 2.15 1.96 1ygoA19 GLN 72 HB3 -0.20 0.01 0.15 -0.04 2.02 1.93 1ygoA19 GLN 72 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.26 1ygoA19 GLN 72 HG3 -0.00 0.20 0.14 -0.04 2.39 2.68 1ygoA19 GLN 72 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1ygoA19 GLN 72 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 1ygoA19 TYR 73 H -0.10 -0.17 -0.03 -0.55 8.29 7.44 1ygoA19 TYR 73 HA -0.25 0.28 0.90 -0.75 4.56 4.74 1ygoA19 TYR 73 HB2 -0.62 0.11 0.14 -0.04 3.06 2.65 1ygoA19 TYR 73 HB3 -0.63 -0.00 0.08 -0.04 2.98 2.39 1ygoA19 TYR 73 HD2 -0.19 -0.03 0.06 -0.04 7.15 6.95 1ygoA19 TYR 73 HE2 0.14 -0.02 -0.00 -0.04 6.85 6.92 1ygoA19 ASN 74 H -0.15 -0.11 -0.16 -0.55 8.53 7.57 1ygoA19 ASN 74 HA -0.12 0.01 0.21 -0.75 4.76 4.11 1ygoA19 ASN 74 HB2 -0.15 0.23 -0.22 -0.04 2.88 2.69 1ygoA19 ASN 74 HB3 -0.10 -0.06 0.18 -0.04 2.79 2.78 1ygoA19 ASN 74 HD21 -0.07 -0.10 0.01 -0.04 7.03 6.83 1ygoA19 ASN 74 HD22 -0.06 0.08 -0.00 -0.04 7.74 7.71 1ygoA19 HIS 75 H -0.28 0.01 -0.28 -0.55 8.41 7.32 1ygoA19 HIS 75 HA -0.15 0.12 0.57 -0.75 4.63 4.41 1ygoA19 HIS 75 HB2 -0.88 0.06 0.09 -0.04 3.26 2.50 1ygoA19 HIS 75 HB3 -0.40 0.02 -0.02 -0.04 3.20 2.76 1ygoA19 HIS 75 HD2 -0.91 0.03 0.02 -0.04 6.97 6.07 1ygoA19 HIS 75 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 1ygoA19 THR 76 H 0.09 0.11 0.20 -0.55 8.28 8.13 1ygoA19 THR 76 HA 0.02 0.01 0.69 -0.75 4.39 4.35 1ygoA19 THR 76 HB 0.03 0.22 -0.17 -0.04 4.32 4.35 1ygoA19 THR 76 HG23 0.01 0.03 0.08 -0.04 1.22 1.30 1ygoA19 VAL 77 H 0.07 0.43 0.01 -0.55 8.24 8.21 1ygoA19 VAL 77 HA 0.13 0.10 0.35 -0.75 4.13 3.95 1ygoA19 VAL 77 HB 0.13 0.07 -0.09 -0.04 2.12 2.19 1ygoA19 VAL 77 HG13 0.20 -0.02 -0.11 -0.04 0.97 0.99 1ygoA19 VAL 77 HG23 0.12 0.03 0.00 -0.04 0.95 1.06 1ygoA19 GLN 78 H 0.07 0.10 -0.36 -0.55 8.47 7.74 1ygoA19 GLN 78 HA 0.09 0.05 0.42 -0.75 4.36 4.16 1ygoA19 GLN 78 HB2 0.04 0.04 0.07 -0.04 2.15 2.27 1ygoA19 GLN 78 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 1ygoA19 GLN 78 HG2 -0.00 -0.10 0.08 -0.04 2.40 2.33 1ygoA19 GLN 78 HG3 0.01 0.06 -0.02 -0.04 2.39 2.40 1ygoA19 GLN 78 HE21 0.03 0.02 -0.07 -0.04 6.97 6.90 1ygoA19 GLN 78 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 1ygoA19 THR 79 H 0.06 0.13 -0.14 -0.55 8.28 7.78 1ygoA19 THR 79 HA 0.03 0.06 0.35 -0.75 4.39 4.07 1ygoA19 THR 79 HB -0.06 0.10 -0.02 -0.04 4.32 4.30 1ygoA19 THR 79 HG23 -0.25 0.02 -0.03 -0.04 1.22 0.92 1ygoA19 LEU 80 H 0.14 0.21 -0.56 -0.55 8.37 7.61 1ygoA19 LEU 80 HA -0.02 0.04 0.34 -0.75 4.35 3.96 1ygoA19 LEU 80 HB2 0.23 0.01 0.01 -0.04 1.64 1.85 1ygoA19 LEU 80 HB3 0.15 0.22 0.12 -0.04 1.64 2.09 1ygoA19 LEU 80 HG -0.03 0.02 -0.30 -0.04 1.64 1.29 1ygoA19 LEU 80 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.41 1ygoA19 LEU 80 HD23 0.20 -0.00 -0.05 -0.04 0.89 1.00 1ygoA19 PHE 81 H 0.22 0.47 -0.17 -0.55 8.34 8.31 1ygoA19 PHE 81 HA 0.18 0.03 0.42 -0.75 4.62 4.49 1ygoA19 PHE 81 HB2 0.10 0.06 0.20 -0.04 3.15 3.48 1ygoA19 PHE 81 HB3 0.06 0.05 0.17 -0.04 3.06 3.29 1ygoA19 PHE 81 HD2 0.11 0.08 -0.09 -0.04 7.28 7.33 1ygoA19 PHE 81 HE2 0.07 0.07 -0.09 -0.04 7.38 7.40 1ygoA19 PHE 81 HZ 0.04 -0.00 -0.08 -0.04 7.32 7.24 1ygoA19 ALA 82 H 0.18 0.41 -0.11 -0.55 8.40 8.34 1ygoA19 ALA 82 HA 0.13 0.01 0.36 -0.75 4.34 4.08 1ygoA19 ALA 82 HB3 0.06 0.02 0.04 -0.04 1.41 1.50 1ygoA19 LEU 83 H -0.11 0.30 -0.63 -0.55 8.37 7.38 1ygoA19 LEU 83 HA -0.13 0.08 0.41 -0.75 4.35 3.95 1ygoA19 LEU 83 HB2 -0.28 0.11 0.14 -0.04 1.64 1.57 1ygoA19 LEU 83 HB3 -0.59 -0.01 0.05 -0.04 1.64 1.05 1ygoA19 LEU 83 HG -0.25 0.04 -0.03 -0.04 1.64 1.36 1ygoA19 LEU 83 HD13 -0.63 -0.01 -0.08 -0.04 0.93 0.17 1ygoA19 LEU 83 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 1ygoA19 PHE 84 H -0.42 0.47 -0.05 -0.55 8.34 7.80 1ygoA19 PHE 84 HA -0.09 0.00 0.35 -0.75 4.62 4.13 1ygoA19 PHE 84 HB2 -0.29 0.19 0.07 -0.04 3.15 3.07 1ygoA19 PHE 84 HB3 -0.15 -0.10 0.01 -0.04 3.06 2.78 1ygoA19 PHE 84 HD2 -0.14 -0.00 -0.07 -0.04 7.28 7.03 1ygoA19 PHE 84 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 1ygoA19 PHE 84 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 1ygoA19 LYS 85 H -0.03 0.38 -0.47 -0.55 8.42 7.75 1ygoA19 LYS 85 HA -0.02 -0.05 0.30 -0.75 4.32 3.81 1ygoA19 LYS 85 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 1ygoA19 LYS 85 HB3 0.02 0.08 -0.06 -0.04 1.79 1.80 1ygoA19 LYS 85 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1ygoA19 LYS 85 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1ygoA19 LYS 85 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.73 1ygoA19 LYS 85 HD3 0.06 0.03 -0.03 -0.04 1.68 1.69 1ygoA19 LYS 85 HE2 0.13 -0.02 -0.04 -0.04 2.99 3.01 1ygoA19 LYS 85 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.00 1ygoA19 LYS 86 H -0.02 0.43 -0.38 -0.55 8.42 7.89 1ygoA19 LYS 86 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1ygoA19 LYS 86 HB2 -0.04 0.09 0.18 -0.04 1.87 2.06 1ygoA19 LYS 86 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.74 1ygoA19 LYS 86 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.46 1ygoA19 LYS 86 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 1ygoA19 LYS 86 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 1ygoA19 LYS 86 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 1ygoA19 LYS 86 HE2 -0.07 -0.02 -0.08 -0.04 2.99 2.78 1ygoA19 LYS 86 HE3 -0.04 0.03 -0.27 -0.04 2.99 2.67 1ygoA19 LEU 87 H 0.01 0.27 -0.24 -0.55 8.37 7.87 1ygoA19 LEU 87 HA -0.01 0.16 0.65 -0.75 4.35 4.40 1ygoA19 LEU 87 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 1ygoA19 LEU 87 HB3 0.00 -0.04 0.08 -0.04 1.64 1.65 1ygoA19 LEU 87 HG -0.04 0.03 -0.15 -0.04 1.64 1.45 1ygoA19 LEU 87 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1ygoA19 LEU 87 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1ygoA19 LYS 88 H 0.02 0.29 -0.58 -0.55 8.42 7.59 1ygoA19 LYS 88 HA 0.04 0.02 0.26 -0.75 4.32 3.89 1ygoA19 LYS 88 HB2 0.02 0.15 0.07 -0.04 1.87 2.06 1ygoA19 LYS 88 HB3 0.06 -0.10 0.17 -0.04 1.79 1.87 1ygoA19 LYS 88 HG2 0.02 0.22 -0.19 -0.04 1.46 1.47 1ygoA19 LYS 88 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.26 1ygoA19 LYS 88 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1ygoA19 LYS 88 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 1ygoA19 LYS 88 HE2 0.04 0.13 0.08 -0.04 2.99 3.20 1ygoA19 LYS 88 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1ygoA19 LEU 89 H 0.03 0.44 -0.24 -0.55 8.37 8.05 1ygoA19 LEU 89 HA 0.01 0.19 0.66 -0.75 4.35 4.46 1ygoA19 LEU 89 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.65 1ygoA19 LEU 89 HB3 -0.12 -0.20 0.10 -0.04 1.64 1.38 1ygoA19 LEU 89 HG 0.03 0.11 -0.22 -0.04 1.64 1.52 1ygoA19 LEU 89 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 1ygoA19 LEU 89 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1ygoA19 HIS 90 H 0.14 0.51 0.01 -0.55 8.41 8.53 1ygoA19 HIS 90 HA -0.07 0.06 0.26 -0.75 4.63 4.13 1ygoA19 HIS 90 HB2 -0.04 0.06 0.12 -0.04 3.26 3.37 1ygoA19 HIS 90 HB3 -0.05 0.03 -0.06 -0.04 3.20 3.07 1ygoA19 HIS 90 HD2 -0.03 0.05 -0.07 -0.04 6.97 6.87 1ygoA19 HIS 90 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.64 1ygoA19 ASN 91 H 0.02 0.08 -0.36 -0.55 8.53 7.73 1ygoA19 ASN 91 HA -0.05 0.14 0.40 -0.75 4.76 4.49 1ygoA19 ASN 91 HB2 0.07 -0.04 0.06 -0.04 2.88 2.93 1ygoA19 ASN 91 HB3 -0.12 0.05 -0.10 -0.04 2.79 2.58 1ygoA19 ASN 91 HD21 0.04 -0.05 0.00 -0.04 7.03 6.98 1ygoA19 ASN 91 HD22 0.03 0.06 -0.02 -0.04 7.74 7.77 1ygoA19 ALA 92 H -0.19 0.07 -0.13 -0.55 8.40 7.61 1ygoA19 ALA 92 HA -0.50 0.04 0.31 -0.75 4.34 3.44 1ygoA19 ALA 92 HB3 -1.22 0.02 0.05 -0.04 1.41 0.22 1ygoA19 MET 93 H -0.30 0.41 -0.45 -0.55 8.47 7.58 1ygoA19 MET 93 HA -0.29 0.05 0.37 -0.75 4.52 3.90 1ygoA19 MET 93 HB2 -0.23 0.13 0.07 -0.04 2.15 2.08 1ygoA19 MET 93 HB3 -0.15 -0.00 -0.07 -0.04 2.03 1.77 1ygoA19 MET 93 HG2 -1.19 -0.01 -0.06 -0.04 2.63 1.34 1ygoA19 MET 93 HG3 -0.49 -0.05 -0.06 -0.04 2.56 1.91 1ygoA19 MET 93 HE3 -0.26 0.00 -0.10 -0.04 2.10 1.71 1ygoA19 ARG 94 H -0.04 0.44 -0.04 -0.55 8.46 8.26 1ygoA19 ARG 94 HA 0.20 0.01 0.33 -0.75 4.34 4.13 1ygoA19 ARG 94 HB2 0.02 0.12 0.14 -0.04 1.90 2.13 1ygoA19 ARG 94 HB3 0.10 -0.03 0.07 -0.04 1.80 1.90 1ygoA19 ARG 94 HG2 0.33 -0.02 0.03 -0.04 1.67 1.97 1ygoA19 ARG 94 HG3 0.17 -0.06 0.03 -0.04 1.67 1.76 1ygoA19 ARG 94 HD2 -0.07 -0.06 0.02 -0.04 3.22 3.07 1ygoA19 ARG 94 HD3 0.01 0.28 0.07 -0.04 3.22 3.54 1ygoA19 LEU 95 H -0.08 0.19 -1.07 -0.55 8.37 6.87 1ygoA19 LEU 95 HA -0.04 0.04 0.46 -0.75 4.35 4.05 1ygoA19 LEU 95 HB2 -0.27 0.08 0.05 -0.04 1.64 1.46 1ygoA19 LEU 95 HB3 -0.15 0.04 0.00 -0.04 1.64 1.49 1ygoA19 LEU 95 HG -0.15 0.02 0.02 -0.04 1.64 1.48 1ygoA19 LEU 95 HD13 -0.58 -0.03 -0.10 -0.04 0.93 0.18 1ygoA19 LEU 95 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 1ygoA19 ILE 96 H 0.12 0.59 -0.26 -0.55 8.25 8.15 1ygoA19 ILE 96 HA 0.32 0.12 0.85 -0.75 4.18 4.71 1ygoA19 ILE 96 HB 0.22 -0.10 0.11 -0.04 1.89 2.08 1ygoA19 ILE 96 HG12 0.20 -0.01 -0.01 -0.04 1.49 1.63 1ygoA19 ILE 96 HG13 0.23 0.27 0.21 -0.04 1.21 1.88 1ygoA19 ILE 96 HG23 -0.15 0.04 -0.09 -0.04 0.93 0.70 1ygoA19 ILE 96 HD13 0.43 -0.04 -0.00 -0.04 0.88 1.22 1ygoA19 LYS 97 H 0.23 0.23 -0.10 -0.55 8.42 8.23 1ygoA19 LYS 97 HA 0.21 0.17 0.80 -0.75 4.32 4.74 1ygoA19 LYS 97 HB2 -0.15 -0.02 0.06 -0.04 1.87 1.72 1ygoA19 LYS 97 HB3 -0.06 0.13 0.06 -0.04 1.79 1.88 1ygoA19 LYS 97 HG2 0.17 -0.05 0.00 -0.04 1.46 1.55 1ygoA19 LYS 97 HG3 0.13 -0.02 -0.10 -0.04 1.46 1.43 1ygoA19 LYS 97 HD2 0.00 0.11 0.09 -0.04 1.69 1.86 1ygoA19 LYS 97 HD3 -0.19 -0.05 0.05 -0.04 1.68 1.45 1ygoA19 LYS 97 HE2 -0.15 -0.07 0.02 -0.04 2.99 2.75 1ygoA19 LYS 97 HE3 0.23 -0.12 0.09 -0.04 2.99 3.16 1ygoA19 ASP 98 H 0.05 0.12 0.09 -0.55 8.40 8.11 1ygoA19 ASP 98 HA 0.28 0.15 0.36 -0.75 4.63 4.67 1ygoA19 ASP 98 HB2 -0.14 -0.01 0.13 -0.04 2.71 2.64 1ygoA19 ASP 98 HB3 -0.51 0.02 -0.02 -0.04 2.70 2.15 1ygoA19 TYR 99 H 0.27 -0.10 -1.04 -0.55 8.29 6.86 1ygoA19 TYR 99 HA 0.05 0.19 0.81 -0.75 4.56 4.85 1ygoA19 TYR 99 HB2 0.11 0.03 -0.12 -0.04 3.06 3.03 1ygoA19 TYR 99 HB3 0.07 -0.01 0.02 -0.04 2.98 3.02 1ygoA19 TYR 99 HD2 0.07 -0.08 -0.08 -0.04 7.15 7.01 1ygoA19 TYR 99 HE2 0.04 0.05 0.01 -0.04 6.85 6.91 1ygoA19 VAL 100 H 0.22 0.14 -0.25 -0.55 8.24 7.79 1ygoA19 VAL 100 HA 0.10 -0.00 0.67 -0.75 4.13 4.15 1ygoA19 VAL 100 HB 0.24 0.29 0.15 -0.04 2.12 2.76 1ygoA19 VAL 100 HG13 -0.15 0.07 0.01 -0.04 0.97 0.87 1ygoA19 VAL 100 HG23 0.12 -0.02 -0.09 -0.04 0.95 0.92 1ygoA19 SER 101 H -0.06 0.01 0.13 -0.55 8.46 8.00 1ygoA19 SER 101 HA -0.05 0.15 0.39 -0.75 4.49 4.22 1ygoA19 SER 101 HB2 -0.12 -0.07 0.06 -0.04 3.95 3.78 1ygoA19 SER 101 HB3 -0.06 -0.01 0.20 -0.04 3.93 4.02 1ygoA19 GLU 102 H -0.07 0.14 0.16 -0.55 8.60 8.28 1ygoA19 GLU 102 HA -0.22 0.26 0.54 -0.75 4.29 4.11 1ygoA19 GLU 102 HB2 -0.12 -0.03 0.10 -0.04 2.09 2.00 1ygoA19 GLU 102 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.89 1ygoA19 GLU 102 HG2 -0.10 0.01 0.04 -0.04 2.34 2.25 1ygoA19 GLU 102 HG3 -0.25 0.04 0.12 -0.04 2.34 2.20 1ygoA19 ASP 103 H -0.04 -0.03 -0.31 -0.55 8.40 7.47 1ygoA19 ASP 103 HA 0.01 0.12 0.36 -0.75 4.63 4.37 1ygoA19 ASP 103 HB2 -0.06 -0.07 0.07 -0.04 2.71 2.61 1ygoA19 ASP 103 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.58 1ygoA19 LEU 104 H -0.01 0.13 -0.30 -0.55 8.37 7.65 1ygoA19 LEU 104 HA 0.22 0.13 0.54 -0.75 4.35 4.48 1ygoA19 LEU 104 HB2 0.33 -0.00 0.16 -0.04 1.64 2.09 1ygoA19 LEU 104 HB3 0.21 0.00 0.01 -0.04 1.64 1.82 1ygoA19 LEU 104 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1ygoA19 LEU 104 HD13 -0.59 -0.04 -0.04 -0.04 0.93 0.22 1ygoA19 LEU 104 HD23 0.09 0.04 -0.15 -0.04 0.89 0.83 1ygoA19 HIS 105 H 0.11 0.51 -1.00 -0.55 8.41 7.48 1ygoA19 HIS 105 HA -0.18 0.11 0.84 -0.75 4.63 4.64 1ygoA19 HIS 105 HB2 -0.05 0.28 0.06 -0.04 3.26 3.50 1ygoA19 HIS 105 HB3 -0.07 -0.02 0.17 -0.04 3.20 3.24 1ygoA19 HIS 105 HD2 -0.06 0.04 -0.33 -0.04 6.97 6.57 1ygoA19 HIS 105 HE1 -0.09 -0.03 -0.05 -0.04 7.75 7.54 1ygoA19 LYS 106 H -0.24 -0.08 -0.09 -0.55 8.42 7.46 1ygoA19 LYS 106 HA -0.01 0.19 0.63 -0.75 4.32 4.37 1ygoA19 LYS 106 HB2 0.06 0.01 -0.00 -0.04 1.87 1.89 1ygoA19 LYS 106 HB3 0.05 0.15 -0.07 -0.04 1.79 1.87 1ygoA19 LYS 106 HG2 0.10 0.14 -0.07 -0.04 1.46 1.59 1ygoA19 LYS 106 HG3 0.17 -0.24 -0.02 -0.04 1.46 1.33 1ygoA19 LYS 106 HD2 0.23 -0.03 -0.05 -0.04 1.69 1.79 1ygoA19 LYS 106 HD3 0.14 0.04 -0.24 -0.04 1.68 1.58 1ygoA19 LYS 106 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 1ygoA19 LYS 106 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 1ygoA19 TYR 107 H -0.09 -0.01 0.07 -0.55 8.29 7.72 1ygoA19 TYR 107 HA 0.00 0.20 0.59 -0.75 4.56 4.60 1ygoA19 TYR 107 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 1ygoA19 TYR 107 HB3 0.01 -0.00 0.04 -0.04 2.98 2.99 1ygoA19 TYR 107 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.00 1ygoA19 TYR 107 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1ygoA19 ILE 108 H -0.42 -0.15 -0.37 -0.55 8.25 6.76 1ygoA19 ILE 108 HA -0.32 0.08 0.31 -0.75 4.18 3.49 1ygoA19 ILE 108 HB -0.28 -0.08 -0.06 -0.04 1.89 1.43 1ygoA19 ILE 108 HG12 -0.41 -0.00 -0.02 -0.04 1.49 1.02 1ygoA19 ILE 108 HG13 -0.31 0.06 0.04 -0.04 1.21 0.96 1ygoA19 ILE 108 HG23 -0.12 0.03 -0.32 -0.04 0.93 0.47 1ygoA19 ILE 108 HD13 -0.79 -0.06 0.07 -0.04 0.88 0.05 1ygoA19 PRO 109 HA 0.00 0.05 0.48 -0.51 4.44 4.46 1ygoA19 PRO 109 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1ygoA19 PRO 109 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1ygoA19 PRO 109 HG2 -0.02 0.02 0.16 -0.04 2.03 2.15 1ygoA19 PRO 109 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1ygoA19 PRO 109 HD2 -0.08 0.05 0.19 -0.04 3.68 3.80 1ygoA19 PRO 109 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 1ygoA19 ARG 110 H -0.01 0.18 0.11 -0.55 8.46 8.19 1ygoA19 ARG 110 HA -0.02 0.16 0.34 -0.75 4.34 4.07 1ygoA19 ARG 110 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 1ygoA19 ARG 110 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 1ygoA19 ARG 110 HG2 -0.02 0.11 -0.10 -0.04 1.67 1.62 1ygoA19 ARG 110 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1ygoA19 ARG 110 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1ygoA19 ARG 110 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11