============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 140.268 134.472 117.286 -99.200 -91.000 PHE 4 1.000 134.779 137.217 112.424 -99.200 -91.000 TYR 21 0.840 129.733 147.932 109.820 -99.200 -91.000 TYR 35 0.840 115.785 140.670 125.151 -99.200 -91.000 PHE 47 1.000 121.276 140.674 126.503 -99.200 -91.000 TYR 55 0.840 128.777 151.688 124.354 -99.200 -91.000 PHE 64 1.000 138.331 152.991 114.337 -99.200 -91.000 HIS 67 0.900 132.563 163.540 112.328 -99.200 -91.000 TYR 81 0.840 128.787 153.851 113.041 -99.200 -91.000 TRP 112 1.040 130.829 150.003 105.638 -99.200 -91.000 TRP6 112 1.020 131.864 151.957 104.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oryA1 GLU 1006 HA 0.01 -0.10 0.19 -0.75 4.29 3.64 1oryA1 GLU 1006 HB2 -0.00 -0.01 -0.00 -0.04 2.09 2.03 1oryA1 GLU 1006 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 1oryA1 GLU 1006 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1oryA1 GLU 1006 HG3 -0.12 -0.01 -0.17 -0.04 2.34 1.99 1oryA1 ALA 1007 H 0.01 0.06 0.05 -0.55 8.40 7.98 1oryA1 ALA 1007 HA 0.01 0.08 0.34 -0.75 4.34 4.01 1oryA1 ALA 1007 HB3 0.04 0.01 -0.00 -0.04 1.41 1.41 1oryA1 TYR 1008 H 0.10 0.14 0.13 -0.55 8.29 8.10 1oryA1 TYR 1008 HA -0.23 0.08 0.55 -0.75 4.56 4.21 1oryA1 TYR 1008 HB2 -0.07 0.11 0.14 -0.04 3.06 3.20 1oryA1 TYR 1008 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.02 1oryA1 TYR 1008 HD2 -0.07 0.05 0.02 -0.04 7.15 7.11 1oryA1 TYR 1008 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.84 1oryA1 PHE 1009 H -0.51 0.22 0.18 -0.55 8.34 7.67 1oryA1 PHE 1009 HA -0.09 0.10 0.25 -0.75 4.62 4.12 1oryA1 PHE 1009 HB2 -0.17 -0.02 0.07 -0.04 3.15 2.99 1oryA1 PHE 1009 HB3 -0.10 0.01 -0.02 -0.04 3.06 2.91 1oryA1 PHE 1009 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.18 1oryA1 PHE 1009 HE2 0.02 0.01 -0.07 -0.04 7.38 7.29 1oryA1 PHE 1009 HZ 0.03 0.02 -0.05 -0.04 7.32 7.27 1oryA1 GLN 1010 H -0.87 0.11 -0.23 -0.55 8.47 6.94 1oryA1 GLN 1010 HA -0.15 0.07 0.24 -0.75 4.36 3.77 1oryA1 GLN 1010 HB2 -0.51 0.00 0.06 -0.04 2.15 1.67 1oryA1 GLN 1010 HB3 -0.45 0.02 -0.08 -0.04 2.02 1.47 1oryA1 GLN 1010 HG2 -0.05 -0.00 -0.02 -0.04 2.40 2.29 1oryA1 GLN 1010 HG3 -0.07 0.01 0.05 -0.04 2.39 2.34 1oryA1 GLN 1010 HE21 0.05 0.02 -0.02 -0.04 6.97 6.99 1oryA1 GLN 1010 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1oryA1 ASN 1011 H -0.20 0.30 -0.44 -0.55 8.53 7.64 1oryA1 ASN 1011 HA 0.01 0.10 0.61 -0.75 4.76 4.72 1oryA1 ASN 1011 HB2 0.07 0.22 0.06 -0.04 2.88 3.19 1oryA1 ASN 1011 HB3 0.05 -0.01 0.07 -0.04 2.79 2.87 1oryA1 ASN 1011 HD21 0.15 0.01 0.00 -0.04 7.03 7.15 1oryA1 ASN 1011 HD22 0.13 -0.00 0.03 -0.04 7.74 7.86 1oryA1 GLN 1012 H -0.02 0.62 -0.34 -0.55 8.47 8.19 1oryA1 GLN 1012 HA 0.01 0.15 0.73 -0.75 4.36 4.50 1oryA1 GLN 1012 HB2 0.05 0.12 0.05 -0.04 2.15 2.32 1oryA1 GLN 1012 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1oryA1 GLN 1012 HG2 0.04 0.02 -0.20 -0.04 2.40 2.22 1oryA1 GLN 1012 HG3 0.05 0.08 -0.30 -0.04 2.39 2.17 1oryA1 GLN 1012 HE21 0.09 -0.02 -0.06 -0.04 6.97 6.94 1oryA1 GLN 1012 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 1oryA1 VAL 1013 H -0.02 0.28 -0.18 -0.55 8.24 7.77 1oryA1 VAL 1013 HA -0.03 0.03 0.20 -0.75 4.13 3.57 1oryA1 VAL 1013 HB -0.03 0.06 0.09 -0.04 2.12 2.20 1oryA1 VAL 1013 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 1oryA1 VAL 1013 HG23 -0.04 0.00 0.06 -0.04 0.95 0.93 1oryA1 GLU 1014 H -0.01 0.15 -0.39 -0.55 8.60 7.81 1oryA1 GLU 1014 HA -0.02 0.15 0.17 -0.75 4.29 3.84 1oryA1 GLU 1014 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1oryA1 GLU 1014 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 1oryA1 GLU 1014 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.15 1oryA1 GLU 1014 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1oryA1 THR 1015 H -0.01 0.22 -0.43 -0.55 8.28 7.51 1oryA1 THR 1015 HA -0.01 0.18 0.84 -0.75 4.39 4.65 1oryA1 THR 1015 HB -0.00 -0.06 0.20 -0.04 4.32 4.42 1oryA1 THR 1015 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1oryA1 ALA 1016 H -0.02 0.63 -0.19 -0.55 8.40 8.27 1oryA1 ALA 1016 HA -0.02 0.03 0.94 -0.75 4.34 4.54 1oryA1 ALA 1016 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 1oryA1 THR 1017 H -0.02 0.11 0.14 -0.55 8.28 7.96 1oryA1 THR 1017 HA -0.04 0.19 0.55 -0.75 4.39 4.34 1oryA1 THR 1017 HB -0.03 0.07 0.20 -0.04 4.32 4.52 1oryA1 THR 1017 HG23 -0.02 0.04 0.12 -0.04 1.22 1.33 1oryA1 PRO 1018 HA -0.11 0.15 0.44 -0.51 4.44 4.41 1oryA1 PRO 1018 HB2 -0.08 0.00 0.04 -0.04 2.28 2.20 1oryA1 PRO 1018 HB3 -0.11 0.09 0.11 -0.04 2.02 2.06 1oryA1 PRO 1018 HG2 -0.06 0.06 0.10 -0.04 2.03 2.09 1oryA1 PRO 1018 HG3 -0.07 0.12 0.10 -0.04 2.03 2.14 1oryA1 PRO 1018 HD2 -0.04 0.05 0.23 -0.04 3.68 3.87 1oryA1 PRO 1018 HD3 -0.04 0.18 0.25 -0.04 3.65 4.00 1oryA1 LEU 1019 H -0.06 0.07 -0.29 -0.55 8.37 7.54 1oryA1 LEU 1019 HA -0.16 0.19 0.50 -0.75 4.35 4.13 1oryA1 LEU 1019 HB2 -0.03 0.05 0.02 -0.04 1.64 1.64 1oryA1 LEU 1019 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1oryA1 LEU 1019 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 1oryA1 LEU 1019 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1oryA1 LEU 1019 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 1oryA1 GLU 1020 H -0.05 0.04 -0.12 -0.55 8.60 7.92 1oryA1 GLU 1020 HA -0.04 0.04 0.49 -0.75 4.29 4.03 1oryA1 GLU 1020 HB2 -0.04 0.06 0.10 -0.04 2.09 2.17 1oryA1 GLU 1020 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 1oryA1 GLU 1020 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 1oryA1 GLU 1020 HG3 -0.02 -0.11 0.08 -0.04 2.34 2.26 1oryA1 GLN 1021 H -0.09 0.44 -0.51 -0.55 8.47 7.77 1oryA1 GLN 1021 HA -0.08 0.01 0.28 -0.75 4.36 3.82 1oryA1 GLN 1021 HB2 -0.13 0.12 0.07 -0.04 2.15 2.17 1oryA1 GLN 1021 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.81 1oryA1 GLN 1021 HG2 -0.07 -0.07 -0.00 -0.04 2.40 2.21 1oryA1 GLN 1021 HG3 -0.07 0.09 -0.11 -0.04 2.39 2.26 1oryA1 GLN 1021 HE21 -0.07 -0.14 -0.08 -0.04 6.97 6.64 1oryA1 GLN 1021 HE22 -0.06 0.83 -0.05 -0.04 7.69 8.36 1oryA1 ILE 1022 H -0.16 0.35 -0.27 -0.55 8.25 7.62 1oryA1 ILE 1022 HA -0.10 0.05 0.48 -0.75 4.18 3.86 1oryA1 ILE 1022 HB -0.41 0.11 0.17 -0.04 1.89 1.71 1oryA1 ILE 1022 HG12 -0.23 0.36 0.20 -0.04 1.49 1.78 1oryA1 ILE 1022 HG13 -0.41 -0.06 0.05 -0.04 1.21 0.75 1oryA1 ILE 1022 HG23 -0.52 -0.02 -0.04 -0.04 0.93 0.30 1oryA1 ILE 1022 HD13 -0.14 -0.01 -0.01 -0.04 0.88 0.68 1oryA1 ILE 1023 H -0.11 0.48 -0.12 -0.55 8.25 7.94 1oryA1 ILE 1023 HA -0.00 0.02 0.45 -0.75 4.18 3.90 1oryA1 ILE 1023 HB -0.04 0.08 0.16 -0.04 1.89 2.04 1oryA1 ILE 1023 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 1oryA1 ILE 1023 HG13 -0.06 0.12 -0.02 -0.04 1.21 1.21 1oryA1 ILE 1023 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1oryA1 ILE 1023 HD13 0.04 0.00 -0.19 -0.04 0.88 0.68 1oryA1 LEU 1024 H -0.09 0.69 -0.09 -0.55 8.37 8.34 1oryA1 LEU 1024 HA -0.30 -0.02 0.39 -0.75 4.35 3.66 1oryA1 LEU 1024 HB2 -0.10 0.14 0.10 -0.04 1.64 1.73 1oryA1 LEU 1024 HB3 -0.16 -0.06 -0.05 -0.04 1.64 1.32 1oryA1 LEU 1024 HG -0.07 0.08 -0.00 -0.04 1.64 1.60 1oryA1 LEU 1024 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.67 1oryA1 LEU 1024 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1oryA1 LEU 1025 H -0.08 0.53 -0.26 -0.55 8.37 8.01 1oryA1 LEU 1025 HA -0.11 -0.02 0.45 -0.75 4.35 3.93 1oryA1 LEU 1025 HB2 -0.06 0.17 0.17 -0.04 1.64 1.87 1oryA1 LEU 1025 HB3 -0.12 -0.06 0.06 -0.04 1.64 1.47 1oryA1 LEU 1025 HG -0.04 0.23 0.10 -0.04 1.64 1.89 1oryA1 LEU 1025 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1oryA1 LEU 1025 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 1oryA1 TYR 1026 H 0.13 0.46 -0.18 -0.55 8.29 8.15 1oryA1 TYR 1026 HA -0.04 -0.00 0.38 -0.75 4.56 4.14 1oryA1 TYR 1026 HB2 -0.02 0.12 0.24 -0.04 3.06 3.36 1oryA1 TYR 1026 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.89 1oryA1 TYR 1026 HD2 -0.00 0.21 0.04 -0.04 7.15 7.36 1oryA1 TYR 1026 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 1oryA1 ASP 1027 H -0.07 0.74 -0.01 -0.55 8.40 8.51 1oryA1 ASP 1027 HA -0.04 -0.00 0.40 -0.75 4.63 4.23 1oryA1 ASP 1027 HB2 -0.65 0.22 0.22 -0.04 2.71 2.46 1oryA1 ASP 1027 HB3 -0.77 -0.05 -0.00 -0.04 2.70 1.83 1oryA1 LYS 1028 H -0.25 0.56 -0.23 -0.55 8.42 7.94 1oryA1 LYS 1028 HA 0.14 -0.00 0.38 -0.75 4.32 4.09 1oryA1 LYS 1028 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.83 1oryA1 LYS 1028 HB3 -0.08 0.14 0.15 -0.04 1.79 1.96 1oryA1 LYS 1028 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.40 1oryA1 LYS 1028 HG3 0.03 -0.00 -0.28 -0.04 1.46 1.16 1oryA1 LYS 1028 HD2 0.18 -0.05 0.07 -0.04 1.69 1.84 1oryA1 LYS 1028 HD3 0.35 -0.03 0.02 -0.04 1.68 1.97 1oryA1 LYS 1028 HE2 0.08 0.01 -0.03 -0.04 2.99 3.02 1oryA1 LYS 1028 HE3 0.07 0.01 -0.03 -0.04 2.99 3.01 1oryA1 ALA 1029 H -0.08 0.66 -0.02 -0.55 8.40 8.42 1oryA1 ALA 1029 HA -0.04 -0.01 0.55 -0.75 4.34 4.08 1oryA1 ALA 1029 HB3 -0.12 0.01 0.13 -0.04 1.41 1.39 1oryA1 ILE 1030 H 0.02 0.75 -0.14 -0.55 8.25 8.33 1oryA1 ILE 1030 HA 0.04 -0.02 0.39 -0.75 4.18 3.84 1oryA1 ILE 1030 HB 0.06 0.12 0.17 -0.04 1.89 2.21 1oryA1 ILE 1030 HG12 0.09 -0.03 -0.06 -0.04 1.49 1.45 1oryA1 ILE 1030 HG13 0.11 0.04 -0.03 -0.04 1.21 1.30 1oryA1 ILE 1030 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.83 1oryA1 ILE 1030 HD13 0.13 0.00 -0.23 -0.04 0.88 0.74 1oryA1 GLU 1031 H 0.07 0.58 -0.12 -0.55 8.60 8.59 1oryA1 GLU 1031 HA 0.08 0.00 0.41 -0.75 4.29 4.03 1oryA1 GLU 1031 HB2 0.20 0.06 0.14 -0.04 2.09 2.45 1oryA1 GLU 1031 HB3 0.17 0.06 0.18 -0.04 1.99 2.37 1oryA1 GLU 1031 HG2 0.09 -0.01 -0.15 -0.04 2.34 2.23 1oryA1 GLU 1031 HG3 0.08 -0.05 0.04 -0.04 2.34 2.37 1oryA1 CYS 1032 H 0.05 0.63 -0.06 -0.55 8.50 8.57 1oryA1 CYS 1032 HA 0.02 0.01 0.58 -0.75 4.58 4.43 1oryA1 CYS 1032 HB2 0.00 0.09 0.14 -0.04 2.97 3.16 1oryA1 CYS 1032 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99 1oryA1 LEU 1033 H 0.01 0.58 -0.21 -0.55 8.37 8.20 1oryA1 LEU 1033 HA -0.02 0.00 0.43 -0.75 4.35 4.00 1oryA1 LEU 1033 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 1oryA1 LEU 1033 HB3 0.02 0.09 0.15 -0.04 1.64 1.86 1oryA1 LEU 1033 HG 0.02 -0.01 -0.12 -0.04 1.64 1.49 1oryA1 LEU 1033 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1oryA1 LEU 1033 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1oryA1 GLU 1034 H 0.04 0.80 -0.04 -0.55 8.60 8.85 1oryA1 GLU 1034 HA 0.04 -0.03 0.35 -0.75 4.29 3.90 1oryA1 GLU 1034 HB2 0.05 0.15 0.17 -0.04 2.09 2.41 1oryA1 GLU 1034 HB3 0.04 -0.07 0.01 -0.04 1.99 1.94 1oryA1 GLU 1034 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 1oryA1 GLU 1034 HG3 0.04 0.09 0.06 -0.04 2.34 2.49 1oryA1 ARG 1035 H 0.03 0.40 -0.39 -0.55 8.46 7.95 1oryA1 ARG 1035 HA 0.05 0.01 0.32 -0.75 4.34 3.97 1oryA1 ARG 1035 HB2 0.04 0.04 0.09 -0.04 1.90 2.02 1oryA1 ARG 1035 HB3 0.02 0.09 0.15 -0.04 1.80 2.02 1oryA1 ARG 1035 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1oryA1 ARG 1035 HG3 0.05 -0.02 -0.23 -0.04 1.67 1.44 1oryA1 ARG 1035 HD2 0.05 -0.04 0.04 -0.04 3.22 3.23 1oryA1 ARG 1035 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1oryA1 ALA 1036 H -0.01 0.59 -0.07 -0.55 8.40 8.36 1oryA1 ALA 1036 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 1oryA1 ALA 1036 HB3 -0.34 0.02 0.11 -0.04 1.41 1.15 1oryA1 ILE 1037 H 0.08 0.57 -0.22 -0.55 8.25 8.14 1oryA1 ILE 1037 HA 0.21 -0.02 0.52 -0.75 4.18 4.14 1oryA1 ILE 1037 HB 0.06 0.18 0.12 -0.04 1.89 2.21 1oryA1 ILE 1037 HG12 0.04 -0.08 -0.03 -0.04 1.49 1.38 1oryA1 ILE 1037 HG13 0.07 0.07 -0.02 -0.04 1.21 1.29 1oryA1 ILE 1037 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.75 1oryA1 ILE 1037 HD13 0.03 0.00 -0.27 -0.04 0.88 0.60 1oryA1 GLU 1038 H 0.10 0.53 -0.16 -0.55 8.60 8.51 1oryA1 GLU 1038 HA 0.07 -0.01 0.40 -0.75 4.29 4.00 1oryA1 GLU 1038 HB2 0.06 0.08 0.15 -0.04 2.09 2.33 1oryA1 GLU 1038 HB3 0.07 0.12 0.14 -0.04 1.99 2.29 1oryA1 GLU 1038 HG2 0.05 -0.04 -0.09 -0.04 2.34 2.23 1oryA1 GLU 1038 HG3 0.05 -0.04 0.07 -0.04 2.34 2.38 1oryA1 ILE 1039 H 0.18 0.43 -0.35 -0.55 8.25 7.96 1oryA1 ILE 1039 HA 0.09 0.13 0.79 -0.75 4.18 4.43 1oryA1 ILE 1039 HB 0.09 -0.12 0.11 -0.04 1.89 1.93 1oryA1 ILE 1039 HG12 0.20 0.25 0.01 -0.04 1.49 1.91 1oryA1 ILE 1039 HG13 0.30 -0.00 -0.17 -0.04 1.21 1.29 1oryA1 ILE 1039 HG23 0.07 0.01 -0.08 -0.04 0.93 0.89 1oryA1 ILE 1039 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.87 1oryA1 TYR 1040 H 0.28 0.39 -0.34 -0.55 8.29 8.07 1oryA1 TYR 1040 HA -0.14 0.07 0.38 -0.75 4.56 4.12 1oryA1 TYR 1040 HB2 0.20 0.15 0.23 -0.04 3.06 3.60 1oryA1 TYR 1040 HB3 0.05 -0.00 0.15 -0.04 2.98 3.14 1oryA1 TYR 1040 HD2 0.17 0.04 -0.20 -0.04 7.15 7.12 1oryA1 TYR 1040 HE2 0.05 0.04 -0.13 -0.04 6.85 6.77 1oryA1 ASP 1041 H 0.15 0.20 -0.21 -0.55 8.40 8.00 1oryA1 ASP 1041 HA 0.04 0.12 0.56 -0.75 4.63 4.60 1oryA1 ASP 1041 HB2 0.07 0.06 0.02 -0.04 2.71 2.82 1oryA1 ASP 1041 HB3 0.05 -0.00 0.12 -0.04 2.70 2.83 1oryA1 GLN 1042 H -0.03 0.56 -0.53 -0.55 8.47 7.92 1oryA1 GLN 1042 HA -0.02 0.15 0.64 -0.75 4.36 4.38 1oryA1 GLN 1042 HB2 0.01 0.13 0.08 -0.04 2.15 2.34 1oryA1 GLN 1042 HB3 0.00 -0.08 0.15 -0.04 2.02 2.05 1oryA1 GLN 1042 HG2 0.02 0.02 -0.10 -0.04 2.40 2.29 1oryA1 GLN 1042 HG3 0.03 -0.08 -0.15 -0.04 2.39 2.15 1oryA1 GLN 1042 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1oryA1 GLN 1042 HE22 0.05 0.13 0.13 -0.04 7.69 7.96 1oryA1 VAL 1043 H -0.15 0.28 -0.31 -0.55 8.24 7.51 1oryA1 VAL 1043 HA -0.10 -0.03 0.08 -0.75 4.13 3.32 1oryA1 VAL 1043 HB -0.38 0.21 0.13 -0.04 2.12 2.04 1oryA1 VAL 1043 HG13 -0.28 -0.01 -0.05 -0.04 0.97 0.60 1oryA1 VAL 1043 HG23 -0.47 0.01 -0.02 -0.04 0.95 0.43 1oryA1 ASN 1044 H -0.07 0.08 -0.42 -0.55 8.53 7.56 1oryA1 ASN 1044 HA -0.06 0.21 0.98 -0.75 4.76 5.14 1oryA1 ASN 1044 HB2 -0.03 -0.00 0.02 -0.04 2.88 2.82 1oryA1 ASN 1044 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 1oryA1 ASN 1044 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1oryA1 ASN 1044 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1oryA1 GLU 1045 H -0.03 0.47 0.01 -0.55 8.60 8.51 1oryA1 GLU 1045 HA -0.01 0.11 0.85 -0.75 4.29 4.48 1oryA1 GLU 1045 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.13 1oryA1 GLU 1045 HB3 -0.00 -0.07 0.12 -0.04 1.99 1.99 1oryA1 GLU 1045 HG2 -0.01 0.02 0.12 -0.04 2.34 2.42 1oryA1 GLU 1045 HG3 -0.00 0.01 0.11 -0.04 2.34 2.41 1oryA1 LEU 1046 H -0.01 0.18 0.15 -0.55 8.37 8.14 1oryA1 LEU 1046 HA -0.01 0.17 0.23 -0.75 4.35 3.98 1oryA1 LEU 1046 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.66 1oryA1 LEU 1046 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1oryA1 LEU 1046 HG -0.01 -0.03 0.16 -0.04 1.64 1.73 1oryA1 LEU 1046 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 1oryA1 LEU 1046 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1oryA1 GLU 1047 H 0.00 0.07 -0.21 -0.55 8.60 7.92 1oryA1 GLU 1047 HA 0.01 0.10 0.31 -0.75 4.29 3.96 1oryA1 GLU 1047 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1oryA1 GLU 1047 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1oryA1 GLU 1047 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1oryA1 GLU 1047 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 1oryA1 LYS 1048 H 0.01 0.11 -0.27 -0.55 8.42 7.70 1oryA1 LYS 1048 HA 0.04 0.05 0.38 -0.75 4.32 4.04 1oryA1 LYS 1048 HB2 -0.00 0.21 0.04 -0.04 1.87 2.08 1oryA1 LYS 1048 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1oryA1 LYS 1048 HG2 0.02 -0.15 -0.02 -0.04 1.46 1.27 1oryA1 LYS 1048 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1oryA1 LYS 1048 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1oryA1 LYS 1048 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1oryA1 LYS 1048 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1oryA1 LYS 1048 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 1oryA1 ARG 1049 H -0.01 0.53 -0.17 -0.55 8.46 8.27 1oryA1 ARG 1049 HA 0.03 0.04 0.63 -0.75 4.34 4.28 1oryA1 ARG 1049 HB2 -0.07 0.03 0.14 -0.04 1.90 1.96 1oryA1 ARG 1049 HB3 -0.03 0.19 0.10 -0.04 1.80 2.01 1oryA1 ARG 1049 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.54 1oryA1 ARG 1049 HG3 0.02 -0.06 -0.74 -0.04 1.67 0.85 1oryA1 ARG 1049 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 1oryA1 ARG 1049 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1oryA1 LYS 1050 H 0.03 0.37 -0.21 -0.55 8.42 8.05 1oryA1 LYS 1050 HA 0.03 0.04 0.61 -0.75 4.32 4.26 1oryA1 LYS 1050 HB2 0.02 0.17 0.25 -0.04 1.87 2.27 1oryA1 LYS 1050 HB3 0.02 0.01 0.14 -0.04 1.79 1.93 1oryA1 LYS 1050 HG2 0.02 -0.02 0.07 -0.04 1.46 1.48 1oryA1 LYS 1050 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1oryA1 LYS 1050 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1oryA1 LYS 1050 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1oryA1 LYS 1050 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1oryA1 LYS 1050 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1oryA1 GLU 1051 H 0.05 0.76 0.07 -0.55 8.60 8.93 1oryA1 GLU 1051 HA 0.03 -0.02 0.41 -0.75 4.29 3.95 1oryA1 GLU 1051 HB2 0.04 0.03 0.13 -0.04 2.09 2.24 1oryA1 GLU 1051 HB3 0.07 0.10 0.10 -0.04 1.99 2.22 1oryA1 GLU 1051 HG2 0.04 -0.02 -0.12 -0.04 2.34 2.20 1oryA1 GLU 1051 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 1oryA1 PHE 1052 H 0.19 0.51 -0.28 -0.55 8.34 8.22 1oryA1 PHE 1052 HA 0.02 -0.03 0.33 -0.75 4.62 4.18 1oryA1 PHE 1052 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 1oryA1 PHE 1052 HB3 -0.03 0.06 0.18 -0.04 3.06 3.22 1oryA1 PHE 1052 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 1oryA1 PHE 1052 HE2 0.13 0.05 -0.07 -0.04 7.38 7.44 1oryA1 PHE 1052 HZ 0.14 -0.01 -0.08 -0.04 7.32 7.33 1oryA1 VAL 1053 H 0.18 0.48 -0.16 -0.55 8.24 8.19 1oryA1 VAL 1053 HA 0.01 0.03 0.52 -0.75 4.13 3.94 1oryA1 VAL 1053 HB 0.06 0.13 0.21 -0.04 2.12 2.48 1oryA1 VAL 1053 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1oryA1 VAL 1053 HG23 0.14 0.02 0.09 -0.04 0.95 1.16 1oryA1 GLU 1054 H 0.01 0.59 -0.09 -0.55 8.60 8.56 1oryA1 GLU 1054 HA -0.01 0.00 0.46 -0.75 4.29 3.99 1oryA1 GLU 1054 HB2 0.01 0.18 0.17 -0.04 2.09 2.41 1oryA1 GLU 1054 HB3 -0.00 -0.02 -0.15 -0.04 1.99 1.77 1oryA1 GLU 1054 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1oryA1 GLU 1054 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1oryA1 ASN 1055 H -0.07 0.53 -0.25 -0.55 8.53 8.20 1oryA1 ASN 1055 HA -0.04 -0.01 0.55 -0.75 4.76 4.51 1oryA1 ASN 1055 HB2 -0.12 0.17 0.18 -0.04 2.88 3.06 1oryA1 ASN 1055 HB3 -0.09 0.08 0.07 -0.04 2.79 2.80 1oryA1 ASN 1055 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1oryA1 ASN 1055 HD22 -0.00 0.49 0.06 -0.04 7.74 8.25 1oryA1 ILE 1056 H -0.27 0.65 0.07 -0.55 8.25 8.14 1oryA1 ILE 1056 HA -0.13 -0.03 0.41 -0.75 4.18 3.69 1oryA1 ILE 1056 HB -0.15 0.07 0.16 -0.04 1.89 1.92 1oryA1 ILE 1056 HG12 -0.97 0.29 0.13 -0.04 1.49 0.90 1oryA1 ILE 1056 HG13 -0.31 0.03 0.01 -0.04 1.21 0.90 1oryA1 ILE 1056 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 1oryA1 ILE 1056 HD13 -0.28 -0.04 0.00 -0.04 0.88 0.52 1oryA1 ASP 1057 H -0.06 0.63 -0.25 -0.55 8.40 8.17 1oryA1 ASP 1057 HA -0.00 0.02 0.52 -0.75 4.63 4.41 1oryA1 ASP 1057 HB2 -0.02 0.17 0.16 -0.04 2.71 2.98 1oryA1 ASP 1057 HB3 -0.00 -0.09 -0.04 -0.04 2.70 2.53 1oryA1 ARG 1058 H -0.01 0.52 -0.13 -0.55 8.46 8.27 1oryA1 ARG 1058 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1oryA1 ARG 1058 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1oryA1 ARG 1058 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 1oryA1 ARG 1058 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.59 1oryA1 ARG 1058 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.46 1oryA1 ARG 1058 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.16 1oryA1 ARG 1058 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1oryA1 VAL 1059 H -0.01 0.55 -0.20 -0.55 8.24 8.03 1oryA1 VAL 1059 HA -0.05 -0.02 0.39 -0.75 4.13 3.69 1oryA1 VAL 1059 HB -0.02 0.14 0.19 -0.04 2.12 2.40 1oryA1 VAL 1059 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1oryA1 VAL 1059 HG23 -0.03 0.09 -0.01 -0.04 0.95 0.95 1oryA1 TYR 1060 H 0.10 0.66 -0.12 -0.55 8.29 8.38 1oryA1 TYR 1060 HA -0.07 -0.04 0.33 -0.75 4.56 4.03 1oryA1 TYR 1060 HB2 -0.04 0.07 0.11 -0.04 3.06 3.16 1oryA1 TYR 1060 HB3 -0.05 0.15 0.21 -0.04 2.98 3.24 1oryA1 TYR 1060 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.00 1oryA1 TYR 1060 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.80 1oryA1 ASP 1061 H 0.09 0.65 -0.14 -0.55 8.40 8.46 1oryA1 ASP 1061 HA -0.02 -0.00 0.33 -0.75 4.63 4.18 1oryA1 ASP 1061 HB2 -0.00 0.09 0.17 -0.04 2.71 2.92 1oryA1 ASP 1061 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.54 1oryA1 ILE 1062 H -0.10 0.60 -0.22 -0.55 8.25 7.98 1oryA1 ILE 1062 HA -0.17 0.03 0.52 -0.75 4.18 3.81 1oryA1 ILE 1062 HB -0.14 0.13 0.22 -0.04 1.89 2.07 1oryA1 ILE 1062 HG12 -0.09 -0.07 0.04 -0.04 1.49 1.33 1oryA1 ILE 1062 HG13 -0.07 0.09 0.04 -0.04 1.21 1.23 1oryA1 ILE 1062 HG23 -0.23 -0.01 -0.19 -0.04 0.93 0.46 1oryA1 ILE 1062 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.71 1oryA1 ILE 1063 H -0.24 0.72 0.05 -0.55 8.25 8.22 1oryA1 ILE 1063 HA -0.53 -0.03 0.45 -0.75 4.18 3.31 1oryA1 ILE 1063 HB -0.28 0.15 0.17 -0.04 1.89 1.89 1oryA1 ILE 1063 HG12 -0.19 0.11 0.10 -0.04 1.49 1.47 1oryA1 ILE 1063 HG13 -0.11 -0.04 -0.01 -0.04 1.21 1.01 1oryA1 ILE 1063 HG23 -0.25 -0.03 -0.04 -0.04 0.93 0.58 1oryA1 ILE 1063 HD13 -0.26 -0.03 0.00 -0.04 0.88 0.56 1oryA1 SER 1064 H -0.44 0.92 -0.04 -0.55 8.46 8.35 1oryA1 SER 1064 HA -0.34 -0.02 0.54 -0.75 4.49 3.92 1oryA1 SER 1064 HB2 -0.51 -0.06 0.08 -0.04 3.95 3.43 1oryA1 SER 1064 HB3 -0.55 0.27 0.14 -0.04 3.93 3.75 1oryA1 ALA 1065 H -0.37 0.31 -0.61 -0.55 8.40 7.18 1oryA1 ALA 1065 HA -0.51 0.05 0.62 -0.75 4.34 3.75 1oryA1 ALA 1065 HB3 -0.41 0.04 0.12 -0.04 1.41 1.12 1oryA1 LEU 1066 H -0.52 0.63 0.08 -0.55 8.37 8.02 1oryA1 LEU 1066 HA -0.28 0.00 0.42 -0.75 4.35 3.74 1oryA1 LEU 1066 HB2 -0.77 0.12 0.22 -0.04 1.64 1.17 1oryA1 LEU 1066 HB3 -0.46 -0.07 0.01 -0.04 1.64 1.09 1oryA1 LEU 1066 HG -0.30 0.10 0.05 -0.04 1.64 1.45 1oryA1 LEU 1066 HD13 -0.60 -0.03 -0.07 -0.04 0.93 0.19 1oryA1 LEU 1066 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1oryA1 LYS 1067 H -0.45 0.49 -0.29 -0.55 8.42 7.61 1oryA1 LYS 1067 HA 0.16 -0.01 0.39 -0.75 4.32 4.12 1oryA1 LYS 1067 HB2 -0.12 0.05 0.06 -0.04 1.87 1.82 1oryA1 LYS 1067 HB3 -0.13 0.11 0.02 -0.04 1.79 1.75 1oryA1 LYS 1067 HG2 0.09 -0.02 -0.07 -0.04 1.46 1.42 1oryA1 LYS 1067 HG3 0.20 -0.05 0.03 -0.04 1.46 1.60 1oryA1 LYS 1067 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.56 1oryA1 LYS 1067 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1oryA1 LYS 1067 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1oryA1 LYS 1067 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 1oryA1 SER 1068 H -0.30 0.37 -0.29 -0.55 8.46 7.69 1oryA1 SER 1068 HA -0.03 0.02 0.48 -0.75 4.49 4.21 1oryA1 SER 1068 HB2 -0.07 -0.09 0.15 -0.04 3.95 3.90 1oryA1 SER 1068 HB3 -0.19 0.14 0.20 -0.04 3.93 4.04 1oryA1 PHE 1069 H -0.15 0.31 -0.66 -0.55 8.34 7.28 1oryA1 PHE 1069 HA -0.03 0.09 0.54 -0.75 4.62 4.46 1oryA1 PHE 1069 HB2 -0.06 0.14 0.01 -0.04 3.15 3.20 1oryA1 PHE 1069 HB3 -0.06 -0.12 0.09 -0.04 3.06 2.92 1oryA1 PHE 1069 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.02 1oryA1 PHE 1069 HE2 -0.08 -0.04 -0.09 -0.04 7.38 7.13 1oryA1 PHE 1069 HZ -0.08 -0.04 -0.06 -0.04 7.32 7.10 1oryA1 LEU 1070 H 0.05 0.41 -0.44 -0.55 8.37 7.85 1oryA1 LEU 1070 HA 0.01 -0.04 0.44 -0.75 4.35 4.01 1oryA1 LEU 1070 HB2 -0.09 0.18 0.15 -0.04 1.64 1.85 1oryA1 LEU 1070 HB3 -0.41 -0.13 -0.07 -0.04 1.64 0.98 1oryA1 LEU 1070 HG 0.13 0.21 0.12 -0.04 1.64 2.06 1oryA1 LEU 1070 HD13 0.15 0.02 -0.06 -0.04 0.93 1.00 1oryA1 LEU 1070 HD23 0.13 -0.04 -0.06 -0.04 0.89 0.88 1oryA1 ASP 1071 H -0.04 0.15 0.15 -0.55 8.40 8.11 1oryA1 ASP 1071 HA -0.00 0.19 0.88 -0.75 4.63 4.94 1oryA1 ASP 1071 HB2 0.01 0.15 0.08 -0.04 2.71 2.91 1oryA1 ASP 1071 HB3 -0.00 0.01 0.19 -0.04 2.70 2.85 1oryA1 HIS 1072 H 0.09 0.31 0.05 -0.55 8.41 8.32 1oryA1 HIS 1072 HA 0.04 0.05 0.35 -0.75 4.63 4.31 1oryA1 HIS 1072 HB2 0.02 0.01 0.07 -0.04 3.26 3.32 1oryA1 HIS 1072 HB3 0.02 0.05 -0.00 -0.04 3.20 3.22 1oryA1 HIS 1072 HD2 0.03 -0.03 -0.20 -0.04 6.97 6.72 1oryA1 HIS 1072 HE1 0.04 0.10 -0.01 -0.04 7.75 7.83 1oryA1 GLU 1073 H 0.10 0.09 -0.02 -0.55 8.60 8.22 1oryA1 GLU 1073 HA 0.05 0.12 0.53 -0.75 4.29 4.24 1oryA1 GLU 1073 HB2 0.05 -0.06 0.12 -0.04 2.09 2.16 1oryA1 GLU 1073 HB3 0.03 0.06 0.01 -0.04 1.99 2.05 1oryA1 GLU 1073 HG2 0.04 0.04 0.06 -0.04 2.34 2.43 1oryA1 GLU 1073 HG3 0.04 0.00 0.06 -0.04 2.34 2.41 1oryA1 LYS 1074 H 0.03 0.09 -0.12 -0.55 8.42 7.87 1oryA1 LYS 1074 HA 0.02 0.25 0.64 -0.75 4.32 4.47 1oryA1 LYS 1074 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 1oryA1 LYS 1074 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1oryA1 LYS 1074 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 1oryA1 LYS 1074 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1oryA1 LYS 1074 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1oryA1 LYS 1074 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1oryA1 LYS 1074 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1oryA1 LYS 1074 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1oryA1 GLY 1075 H 0.02 0.20 -0.46 -0.55 8.43 7.65 1oryA1 GLY 1075 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1oryA1 GLY 1075 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 1oryA1 LYS 1076 H 0.04 0.35 -0.13 -0.55 8.42 8.13 1oryA1 LYS 1076 HA 0.04 0.17 0.30 -0.75 4.32 4.08 1oryA1 LYS 1076 HB2 0.02 0.25 -0.11 -0.04 1.87 1.98 1oryA1 LYS 1076 HB3 0.02 -0.08 0.24 -0.04 1.79 1.92 1oryA1 LYS 1076 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1oryA1 LYS 1076 HG3 0.02 0.10 -0.24 -0.04 1.46 1.29 1oryA1 LYS 1076 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1oryA1 LYS 1076 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1oryA1 LYS 1076 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1oryA1 LYS 1076 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 1oryA1 GLU 1077 H 0.02 0.19 0.35 -0.55 8.60 8.61 1oryA1 GLU 1077 HA 0.03 0.15 0.41 -0.75 4.29 4.12 1oryA1 GLU 1077 HB2 -0.00 0.00 0.03 -0.04 2.09 2.08 1oryA1 GLU 1077 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1oryA1 GLU 1077 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 1oryA1 GLU 1077 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 1oryA1 ILE 1078 H 0.00 0.17 0.18 -0.55 8.25 8.05 1oryA1 ILE 1078 HA -0.02 0.04 0.67 -0.75 4.18 4.11 1oryA1 ILE 1078 HB 0.03 0.16 0.17 -0.04 1.89 2.21 1oryA1 ILE 1078 HG12 -0.05 -0.01 0.11 -0.04 1.49 1.51 1oryA1 ILE 1078 HG13 -0.01 -0.06 0.18 -0.04 1.21 1.28 1oryA1 ILE 1078 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1oryA1 ILE 1078 HD13 -0.04 0.03 0.06 -0.04 0.88 0.89 1oryA1 ALA 1079 H 0.02 0.29 -0.52 -0.55 8.40 7.64 1oryA1 ALA 1079 HA -0.00 0.05 0.29 -0.75 4.34 3.93 1oryA1 ALA 1079 HB3 -0.09 0.06 -0.22 -0.04 1.41 1.12 1oryA1 LYS 1080 H 0.05 0.15 -0.50 -0.55 8.42 7.57 1oryA1 LYS 1080 HA 0.15 0.05 0.23 -0.75 4.32 3.99 1oryA1 LYS 1080 HB2 0.07 0.16 0.19 -0.04 1.87 2.25 1oryA1 LYS 1080 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 1oryA1 LYS 1080 HG2 0.05 -0.03 0.05 -0.04 1.46 1.50 1oryA1 LYS 1080 HG3 0.06 0.01 0.02 -0.04 1.46 1.51 1oryA1 LYS 1080 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1oryA1 LYS 1080 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1oryA1 LYS 1080 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1oryA1 LYS 1080 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1oryA1 ASN 1081 H 0.00 0.63 -0.03 -0.55 8.53 8.59 1oryA1 ASN 1081 HA -0.02 0.04 0.54 -0.75 4.76 4.57 1oryA1 ASN 1081 HB2 -0.03 0.03 0.25 -0.04 2.88 3.09 1oryA1 ASN 1081 HB3 -0.04 -0.04 0.07 -0.04 2.79 2.74 1oryA1 ASN 1081 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1oryA1 ASN 1081 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61 1oryA1 LEU 1082 H -0.06 0.37 0.06 -0.55 8.37 8.19 1oryA1 LEU 1082 HA -0.33 -0.07 0.50 -0.75 4.35 3.69 1oryA1 LEU 1082 HB2 -0.01 0.11 0.06 -0.04 1.64 1.75 1oryA1 LEU 1082 HB3 -0.24 -0.01 -0.03 -0.04 1.64 1.32 1oryA1 LEU 1082 HG -0.03 -0.01 0.10 -0.04 1.64 1.67 1oryA1 LEU 1082 HD13 0.30 -0.01 -0.10 -0.04 0.93 1.08 1oryA1 LEU 1082 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1oryA1 ASP 1083 H 0.01 0.62 -0.34 -0.55 8.40 8.14 1oryA1 ASP 1083 HA 0.11 -0.02 0.31 -0.75 4.63 4.28 1oryA1 ASP 1083 HB2 0.26 0.05 0.10 -0.04 2.71 3.09 1oryA1 ASP 1083 HB3 0.13 0.11 0.12 -0.04 2.70 3.01 1oryA1 THR 1084 H -0.02 0.53 -0.25 -0.55 8.28 7.98 1oryA1 THR 1084 HA 0.01 0.00 0.42 -0.75 4.39 4.07 1oryA1 THR 1084 HB -0.02 0.11 0.28 -0.04 4.32 4.65 1oryA1 THR 1084 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 1oryA1 ILE 1085 H -0.10 0.58 0.05 -0.55 8.25 8.23 1oryA1 ILE 1085 HA -0.01 0.01 0.58 -0.75 4.18 4.00 1oryA1 ILE 1085 HB -0.21 0.07 0.10 -0.04 1.89 1.81 1oryA1 ILE 1085 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.38 1oryA1 ILE 1085 HG13 -0.09 0.20 -0.08 -0.04 1.21 1.21 1oryA1 ILE 1085 HG23 0.01 -0.02 -0.00 -0.04 0.93 0.87 1oryA1 ILE 1085 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1oryA1 TYR 1086 H -0.14 0.66 -0.16 -0.55 8.29 8.10 1oryA1 TYR 1086 HA -0.02 -0.04 0.19 -0.75 4.56 3.94 1oryA1 TYR 1086 HB2 -0.02 0.12 0.08 -0.04 3.06 3.20 1oryA1 TYR 1086 HB3 -0.07 -0.02 -0.04 -0.04 2.98 2.80 1oryA1 TYR 1086 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.95 1oryA1 TYR 1086 HE2 0.07 0.01 -0.15 -0.04 6.85 6.74 1oryA1 THR 1087 H 0.08 0.54 -0.22 -0.55 8.28 8.13 1oryA1 THR 1087 HA 0.04 0.01 0.44 -0.75 4.39 4.14 1oryA1 THR 1087 HB 0.04 0.07 0.13 -0.04 4.32 4.51 1oryA1 THR 1087 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 1oryA1 ILE 1088 H 0.04 0.47 -0.18 -0.55 8.25 8.03 1oryA1 ILE 1088 HA 0.04 0.02 0.50 -0.75 4.18 3.98 1oryA1 ILE 1088 HB 0.03 0.10 0.20 -0.04 1.89 2.18 1oryA1 ILE 1088 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 1oryA1 ILE 1088 HG13 0.02 0.15 0.10 -0.04 1.21 1.45 1oryA1 ILE 1088 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1oryA1 ILE 1088 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1oryA1 ILE 1089 H 0.06 0.57 0.00 -0.55 8.25 8.33 1oryA1 ILE 1089 HA 0.05 -0.05 0.47 -0.75 4.18 3.90 1oryA1 ILE 1089 HB 0.08 0.12 0.17 -0.04 1.89 2.22 1oryA1 ILE 1089 HG12 0.06 -0.08 0.08 -0.04 1.49 1.51 1oryA1 ILE 1089 HG13 0.07 0.05 0.11 -0.04 1.21 1.40 1oryA1 ILE 1089 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1oryA1 ILE 1089 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.91 1oryA1 LEU 1090 H 0.03 0.82 -0.11 -0.55 8.37 8.56 1oryA1 LEU 1090 HA 0.07 -0.04 0.24 -0.75 4.35 3.86 1oryA1 LEU 1090 HB2 0.01 0.09 0.15 -0.04 1.64 1.84 1oryA1 LEU 1090 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 1oryA1 LEU 1090 HG -0.12 0.19 0.02 -0.04 1.64 1.70 1oryA1 LEU 1090 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1oryA1 LEU 1090 HD23 -0.76 -0.04 -0.00 -0.04 0.89 0.05 1oryA1 ASN 1091 H 0.06 0.55 -0.29 -0.55 8.53 8.30 1oryA1 ASN 1091 HA 0.08 0.01 0.39 -0.75 4.76 4.49 1oryA1 ASN 1091 HB2 0.05 0.11 0.20 -0.04 2.88 3.20 1oryA1 ASN 1091 HB3 0.04 -0.09 -0.04 -0.04 2.79 2.66 1oryA1 ASN 1091 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.93 1oryA1 ASN 1091 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.61 1oryA1 THR 1092 H 0.06 0.74 0.06 -0.55 8.28 8.59 1oryA1 THR 1092 HA 0.05 -0.02 0.68 -0.75 4.39 4.35 1oryA1 THR 1092 HB 0.06 0.10 0.15 -0.04 4.32 4.59 1oryA1 THR 1092 HG23 0.05 -0.04 -0.02 -0.04 1.22 1.18 1oryA1 LEU 1093 H 0.10 0.65 -0.12 -0.55 8.37 8.45 1oryA1 LEU 1093 HA 0.08 -0.03 0.20 -0.75 4.35 3.85 1oryA1 LEU 1093 HB2 0.23 0.12 0.11 -0.04 1.64 2.06 1oryA1 LEU 1093 HB3 0.12 -0.03 0.03 -0.04 1.64 1.72 1oryA1 LEU 1093 HG 0.08 0.15 0.02 -0.04 1.64 1.84 1oryA1 LEU 1093 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.83 1oryA1 LEU 1093 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1oryA1 VAL 1094 H 0.08 0.32 -0.36 -0.55 8.24 7.73 1oryA1 VAL 1094 HA -0.02 0.18 0.77 -0.75 4.13 4.31 1oryA1 VAL 1094 HB -0.03 -0.08 0.12 -0.04 2.12 2.08 1oryA1 VAL 1094 HG13 -0.14 0.00 -0.01 -0.04 0.97 0.78 1oryA1 VAL 1094 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 1oryA1 LYS 1095 H 0.05 0.44 -0.31 -0.55 8.42 8.05 1oryA1 LYS 1095 HA 0.03 -0.00 0.56 -0.75 4.32 4.15 1oryA1 LYS 1095 HB2 0.06 0.42 0.30 -0.04 1.87 2.61 1oryA1 LYS 1095 HB3 0.05 -0.34 0.10 -0.04 1.79 1.56 1oryA1 LYS 1095 HG2 0.03 -0.03 0.08 -0.04 1.46 1.50 1oryA1 LYS 1095 HG3 0.04 0.18 0.16 -0.04 1.46 1.80 1oryA1 LYS 1095 HD2 0.05 -0.02 0.09 -0.04 1.69 1.76 1oryA1 LYS 1095 HD3 0.04 -0.08 -0.07 -0.04 1.68 1.54 1oryA1 LYS 1095 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1oryA1 LYS 1095 HE3 0.03 0.04 0.00 -0.04 2.99 3.03 1oryA1 VAL 1096 H 0.02 0.35 0.31 -0.55 8.24 8.37 1oryA1 VAL 1096 HA 0.02 0.09 0.58 -0.75 4.13 4.07 1oryA1 VAL 1096 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1oryA1 VAL 1096 HG13 0.01 0.02 0.15 -0.04 0.97 1.10 1oryA1 VAL 1096 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1oryA1 ASP 1097 H 0.04 -0.01 -0.38 -0.55 8.40 7.49 1oryA1 ASP 1097 HA 0.04 0.28 0.89 -0.75 4.63 5.08 1oryA1 ASP 1097 HB2 0.03 -0.01 0.12 -0.04 2.71 2.82 1oryA1 ASP 1097 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.58 1oryA1 LYS 1098 H 0.08 0.45 -0.11 -0.55 8.42 8.28 1oryA1 LYS 1098 HA 0.08 -0.08 0.51 -0.75 4.32 4.08 1oryA1 LYS 1098 HB2 0.12 -0.13 0.04 -0.04 1.87 1.86 1oryA1 LYS 1098 HB3 0.09 0.16 0.17 -0.04 1.79 2.18 1oryA1 LYS 1098 HG2 0.14 0.34 0.03 -0.04 1.46 1.93 1oryA1 LYS 1098 HG3 0.26 -0.11 -0.19 -0.04 1.46 1.38 1oryA1 LYS 1098 HD2 0.28 -0.11 -0.09 -0.04 1.69 1.72 1oryA1 LYS 1098 HD3 0.14 -0.08 -0.08 -0.04 1.68 1.61 1oryA1 LYS 1098 HE2 0.10 -0.16 0.05 -0.04 2.99 2.94 1oryA1 LYS 1098 HE3 0.09 0.28 0.03 -0.04 2.99 3.35 1oryA1 THR 1099 H 0.07 0.03 0.21 -0.55 8.28 8.04 1oryA1 THR 1099 HA 0.14 0.29 0.71 -0.75 4.39 4.78 1oryA1 THR 1099 HB -0.03 -0.08 0.10 -0.04 4.32 4.27 1oryA1 THR 1099 HG23 0.04 0.06 0.02 -0.04 1.22 1.29 1oryA1 LYS 1100 H -0.46 0.23 0.16 -0.55 8.42 7.79 1oryA1 LYS 1100 HA -0.61 0.13 0.39 -0.75 4.32 3.49 1oryA1 LYS 1100 HB2 -1.05 0.06 0.16 -0.04 1.87 1.00 1oryA1 LYS 1100 HB3 -0.31 -0.01 0.12 -0.04 1.79 1.55 1oryA1 LYS 1100 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.18 1oryA1 LYS 1100 HG3 -0.37 0.05 0.11 -0.04 1.46 1.21 1oryA1 LYS 1100 HD2 -0.11 -0.01 0.04 -0.04 1.69 1.57 1oryA1 LYS 1100 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.51 1oryA1 LYS 1100 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1oryA1 LYS 1100 HE3 -0.00 0.10 0.03 -0.04 2.99 3.08 1oryA1 GLU 1101 H -0.12 0.11 -0.12 -0.55 8.60 7.92 1oryA1 GLU 1101 HA -0.05 0.09 0.27 -0.75 4.29 3.85 1oryA1 GLU 1101 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 1oryA1 GLU 1101 HB3 -0.04 -0.00 0.10 -0.04 1.99 2.01 1oryA1 GLU 1101 HG2 -0.01 0.04 -0.55 -0.04 2.34 1.77 1oryA1 GLU 1101 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.26 1oryA1 GLU 1102 H -0.02 0.08 -0.26 -0.55 8.60 7.85 1oryA1 GLU 1102 HA 0.01 0.05 0.47 -0.75 4.29 4.07 1oryA1 GLU 1102 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1oryA1 GLU 1102 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 1oryA1 GLU 1102 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 1oryA1 GLU 1102 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1oryA1 LEU 1103 H -0.00 0.44 -0.19 -0.55 8.37 8.06 1oryA1 LEU 1103 HA 0.04 0.01 0.32 -0.75 4.35 3.96 1oryA1 LEU 1103 HB2 0.01 0.17 0.15 -0.04 1.64 1.92 1oryA1 LEU 1103 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.63 1oryA1 LEU 1103 HG 0.10 0.10 -0.01 -0.04 1.64 1.79 1oryA1 LEU 1103 HD13 0.31 0.00 -0.12 -0.04 0.93 1.08 1oryA1 LEU 1103 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1oryA1 GLN 1104 H -0.02 0.48 -0.08 -0.55 8.47 8.31 1oryA1 GLN 1104 HA 0.01 0.03 0.55 -0.75 4.36 4.20 1oryA1 GLN 1104 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 1oryA1 GLN 1104 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 1oryA1 GLN 1104 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 1oryA1 GLN 1104 HG3 -0.04 0.25 0.05 -0.04 2.39 2.61 1oryA1 GLN 1104 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1oryA1 GLN 1104 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 1oryA1 LYS 1105 H 0.01 0.46 -0.34 -0.55 8.42 7.99 1oryA1 LYS 1105 HA 0.01 0.06 0.41 -0.75 4.32 4.05 1oryA1 LYS 1105 HB2 0.01 0.11 0.19 -0.04 1.87 2.15 1oryA1 LYS 1105 HB3 0.01 -0.05 0.02 -0.04 1.79 1.74 1oryA1 LYS 1105 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1oryA1 LYS 1105 HG3 0.00 0.15 0.01 -0.04 1.46 1.58 1oryA1 LYS 1105 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1oryA1 LYS 1105 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1oryA1 LYS 1105 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1oryA1 LYS 1105 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1oryA1 ILE 1106 H 0.03 0.56 0.11 -0.55 8.25 8.40 1oryA1 ILE 1106 HA 0.04 -0.03 0.56 -0.75 4.18 4.00 1oryA1 ILE 1106 HB 0.03 0.15 0.16 -0.04 1.89 2.20 1oryA1 ILE 1106 HG12 0.04 -0.06 0.07 -0.04 1.49 1.50 1oryA1 ILE 1106 HG13 0.03 0.15 0.12 -0.04 1.21 1.48 1oryA1 ILE 1106 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.87 1oryA1 ILE 1106 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.85 1oryA1 LEU 1107 H 0.03 0.42 -0.51 -0.55 8.37 7.76 1oryA1 LEU 1107 HA 0.05 -0.02 0.15 -0.75 4.35 3.77 1oryA1 LEU 1107 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 1oryA1 LEU 1107 HB3 0.03 0.13 0.16 -0.04 1.64 1.92 1oryA1 LEU 1107 HG 0.04 -0.03 -0.17 -0.04 1.64 1.44 1oryA1 LEU 1107 HD13 0.05 -0.02 0.02 -0.04 0.93 0.93 1oryA1 LEU 1107 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1oryA1 GLU 1108 H 0.03 0.46 -0.15 -0.55 8.60 8.40 1oryA1 GLU 1108 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 1oryA1 GLU 1108 HB2 0.02 0.16 0.30 -0.04 2.09 2.53 1oryA1 GLU 1108 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1oryA1 GLU 1108 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1oryA1 GLU 1108 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1oryA1 ILE 1109 H 0.04 0.59 -0.12 -0.55 8.25 8.21 1oryA1 ILE 1109 HA 0.04 -0.02 0.46 -0.75 4.18 3.91 1oryA1 ILE 1109 HB 0.06 0.14 0.24 -0.04 1.89 2.29 1oryA1 ILE 1109 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1oryA1 ILE 1109 HG13 0.03 0.24 0.01 -0.04 1.21 1.44 1oryA1 ILE 1109 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.80 1oryA1 ILE 1109 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1oryA1 LEU 1110 H 0.10 0.75 0.08 -0.55 8.37 8.75 1oryA1 LEU 1110 HA 0.33 -0.05 0.46 -0.75 4.35 4.34 1oryA1 LEU 1110 HB2 0.10 0.19 0.15 -0.04 1.64 2.04 1oryA1 LEU 1110 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.71 1oryA1 LEU 1110 HG 0.03 -0.04 0.01 -0.04 1.64 1.60 1oryA1 LEU 1110 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 1oryA1 LEU 1110 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1oryA1 LYS 1111 H 0.08 0.64 -0.24 -0.55 8.42 8.34 1oryA1 LYS 1111 HA 0.09 0.03 0.47 -0.75 4.32 4.15 1oryA1 LYS 1111 HB2 0.04 0.08 0.02 -0.04 1.87 1.97 1oryA1 LYS 1111 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1oryA1 LYS 1111 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.40 1oryA1 LYS 1111 HG3 0.05 0.23 -0.05 -0.04 1.46 1.66 1oryA1 LYS 1111 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1oryA1 LYS 1111 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.63 1oryA1 LYS 1111 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1oryA1 LYS 1111 HE3 0.03 0.00 -0.10 -0.04 2.99 2.88 1oryA1 ASP 1112 H 0.04 0.47 -0.13 -0.55 8.40 8.24 1oryA1 ASP 1112 HA -0.02 0.05 0.57 -0.75 4.63 4.48 1oryA1 ASP 1112 HB2 0.00 0.08 0.26 -0.04 2.71 3.01 1oryA1 ASP 1112 HB3 -0.04 -0.08 0.02 -0.04 2.70 2.57 1oryA1 LEU 1113 H 0.03 0.74 0.10 -0.55 8.37 8.69 1oryA1 LEU 1113 HA -0.21 -0.03 0.54 -0.75 4.35 3.91 1oryA1 LEU 1113 HB2 0.19 0.27 0.19 -0.04 1.64 2.25 1oryA1 LEU 1113 HB3 0.16 -0.01 -0.01 -0.04 1.64 1.75 1oryA1 LEU 1113 HG 0.08 -0.05 0.03 -0.04 1.64 1.66 1oryA1 LEU 1113 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.83 1oryA1 LEU 1113 HD23 0.23 0.00 -0.06 -0.04 0.89 1.02 1oryA1 ARG 1114 H -0.01 0.52 -0.26 -0.55 8.46 8.16 1oryA1 ARG 1114 HA -0.27 -0.02 0.30 -0.75 4.34 3.60 1oryA1 ARG 1114 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1oryA1 ARG 1114 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1oryA1 ARG 1114 HG2 -0.00 -0.11 0.02 -0.04 1.67 1.54 1oryA1 ARG 1114 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.65 1oryA1 ARG 1114 HD2 0.03 0.09 -0.09 -0.04 3.22 3.21 1oryA1 ARG 1114 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 1oryA1 GLU 1115 H -0.05 0.33 -0.49 -0.55 8.60 7.84 1oryA1 GLU 1115 HA -0.02 0.02 0.38 -0.75 4.29 3.92 1oryA1 GLU 1115 HB2 -0.02 0.20 0.18 -0.04 2.09 2.41 1oryA1 GLU 1115 HB3 -0.05 0.04 0.11 -0.04 1.99 2.05 1oryA1 GLU 1115 HG2 -0.03 -0.06 -0.03 -0.04 2.34 2.18 1oryA1 GLU 1115 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1oryA1 ALA 1116 H -0.15 0.51 0.01 -0.55 8.40 8.22 1oryA1 ALA 1116 HA -0.18 0.01 0.62 -0.75 4.34 4.03 1oryA1 ALA 1116 HB3 -0.43 0.05 0.13 -0.04 1.41 1.12 1oryA1 TRP 1117 H -0.45 0.61 -0.03 -0.55 7.97 7.54 1oryA1 TRP 1117 HA -0.08 -0.04 0.44 -0.75 4.62 4.19 1oryA1 TRP 1117 HB2 -0.25 0.17 0.15 -0.04 3.23 3.27 1oryA1 TRP 1117 HB3 -0.12 -0.07 -0.00 -0.04 3.23 3.00 1oryA1 TRP 1117 HD1 -0.92 0.00 -0.21 -0.04 7.22 6.05 1oryA1 TRP 1117 HE1 0.06 -0.02 -0.05 -0.04 10.20 10.15 1oryA1 TRP 1117 HE3 -0.04 -0.05 0.04 -0.04 7.59 7.50 1oryA1 TRP 1117 HZ2 0.07 0.00 -0.03 -0.04 7.44 7.44 1oryA1 TRP 1117 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1oryA1 TRP 1117 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.12 1oryA1 GLU 1118 H 0.07 0.62 -0.20 -0.55 8.60 8.54 1oryA1 GLU 1118 HA 0.06 -0.04 0.45 -0.75 4.29 4.01 1oryA1 GLU 1118 HB2 0.01 0.23 0.12 -0.04 2.09 2.41 1oryA1 GLU 1118 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 1oryA1 GLU 1118 HG2 0.04 -0.02 0.09 -0.04 2.34 2.41 1oryA1 GLU 1118 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1oryA1 GLU 1119 H -0.02 0.54 -0.11 -0.55 8.60 8.47 1oryA1 GLU 1119 HA -0.01 0.01 0.60 -0.75 4.29 4.14 1oryA1 GLU 1119 HB2 -0.06 0.13 0.31 -0.04 2.09 2.43 1oryA1 GLU 1119 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 1oryA1 GLU 1119 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1oryA1 GLU 1119 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.33 1oryA1 VAL 1120 H -0.01 0.68 0.01 -0.55 8.24 8.37 1oryA1 VAL 1120 HA 0.02 -0.00 0.38 -0.75 4.13 3.77 1oryA1 VAL 1120 HB 0.19 0.20 0.14 -0.04 2.12 2.61 1oryA1 VAL 1120 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.95 1oryA1 VAL 1120 HG23 -0.06 0.04 0.00 -0.04 0.95 0.89 1oryA1 LYS 1121 H 0.07 0.35 -0.50 -0.55 8.42 7.79 1oryA1 LYS 1121 HA 0.05 -0.07 0.32 -0.75 4.32 3.86 1oryA1 LYS 1121 HB2 0.06 0.11 0.12 -0.04 1.87 2.12 1oryA1 LYS 1121 HB3 0.03 0.18 0.08 -0.04 1.79 2.04 1oryA1 LYS 1121 HG2 0.02 -0.13 0.04 -0.04 1.46 1.35 1oryA1 LYS 1121 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.37 1oryA1 LYS 1121 HD2 0.02 0.06 -0.27 -0.04 1.69 1.45 1oryA1 LYS 1121 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 1oryA1 LYS 1121 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1oryA1 LYS 1121 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 1oryA1 LYS 1122 H 0.02 0.51 -0.09 -0.55 8.42 8.30 1oryA1 LYS 1122 HA 0.01 0.04 0.64 -0.75 4.32 4.25 1oryA1 LYS 1122 HB2 0.01 -0.03 0.12 -0.04 1.87 1.92 1oryA1 LYS 1122 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 1oryA1 LYS 1122 HG2 0.01 0.15 0.18 -0.04 1.46 1.76 1oryA1 LYS 1122 HG3 0.00 0.20 0.20 -0.04 1.46 1.82 1oryA1 LYS 1122 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1oryA1 LYS 1122 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1oryA1 LYS 1122 HE2 -0.01 0.06 0.01 -0.04 2.99 3.02 1oryA1 LYS 1122 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1oryA1 LYS 1123 H 0.01 0.46 -0.20 -0.55 8.42 8.14 1oryA1 LYS 1123 HA 0.00 0.11 0.71 -0.75 4.32 4.40 1oryA1 LYS 1123 HB2 0.01 0.10 0.06 -0.04 1.87 2.00 1oryA1 LYS 1123 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1oryA1 LYS 1123 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 1oryA1 LYS 1123 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1oryA1 LYS 1123 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1oryA1 LYS 1123 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1oryA1 LYS 1123 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 1oryA1 LYS 1123 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1oryA1 VAL 1124 H 0.02 0.40 -0.64 -0.55 8.24 7.46 1oryA1 VAL 1124 HA 0.01 0.15 0.58 -0.75 4.13 4.12 1oryA1 VAL 1124 HB 0.02 0.14 0.13 -0.04 2.12 2.37 1oryA1 VAL 1124 HG13 0.01 -0.03 0.07 -0.04 0.97 0.97 1oryA1 VAL 1124 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87