============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 5.624 31.900 79.112 -99.200 -91.000 HIS 5 0.900 1.106 30.110 73.944 -99.200 -91.000 TYR 26 0.840 -7.077 33.010 79.346 -99.200 -91.000 TYR 38 0.840 6.538 35.859 82.738 -99.200 -91.000 TYR 44 0.840 -15.117 44.003 76.147 -99.200 -91.000 HIS 45 0.900 -17.626 44.433 73.107 -99.200 -91.000 TYR 47 0.840 -9.889 48.688 69.664 -99.200 -91.000 TYR 49 0.840 -9.525 46.219 76.315 -99.200 -91.000 TYR 51 0.840 -5.862 43.876 81.972 -99.200 -91.000 TRP 61 1.040 3.656 33.698 90.141 -99.200 -91.000 TRP6 61 1.020 4.716 34.400 88.154 -99.200 -91.000 HIS 70 0.900 -7.047 43.046 98.221 -99.200 -91.000 TYR 73 0.840 0.950 40.883 96.114 -99.200 -91.000 PHE 74 1.000 -4.192 35.122 92.764 -99.200 -91.000 PHE 84 1.000 -6.719 38.749 87.685 -99.200 -91.000 TYR 97 0.840 -14.413 31.402 74.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1zA1 VAL 1004 HA -0.08 -0.08 0.21 -0.75 4.13 3.42 1d1zA1 VAL 1004 HB -0.13 0.03 0.07 -0.04 2.12 2.05 1d1zA1 VAL 1004 HG13 -0.12 -0.04 -0.15 -0.04 0.97 0.62 1d1zA1 VAL 1004 HG23 -0.26 -0.01 -0.03 -0.04 0.95 0.61 1d1zA1 ALA 1005 H -0.05 0.08 0.09 -0.55 8.40 7.98 1d1zA1 ALA 1005 HA -0.05 0.15 0.36 -0.75 4.34 4.05 1d1zA1 ALA 1005 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1d1zA1 VAL 1006 H -0.08 -0.05 -0.27 -0.55 8.24 7.29 1d1zA1 VAL 1006 HA -0.10 0.46 0.70 -0.75 4.13 4.43 1d1zA1 VAL 1006 HB -0.12 -0.06 0.19 -0.04 2.12 2.09 1d1zA1 VAL 1006 HG13 -0.29 -0.01 -0.11 -0.04 0.97 0.53 1d1zA1 VAL 1006 HG23 0.04 -0.03 -0.19 -0.04 0.95 0.73 1d1zA1 TYR 1007 H -0.13 0.42 -0.44 -0.55 8.29 7.59 1d1zA1 TYR 1007 HA -0.20 0.15 0.77 -0.75 4.56 4.53 1d1zA1 TYR 1007 HB2 -0.21 -0.13 0.00 -0.04 3.06 2.68 1d1zA1 TYR 1007 HB3 -0.19 0.26 0.14 -0.04 2.98 3.15 1d1zA1 TYR 1007 HD2 -0.05 0.06 -0.17 -0.04 7.15 6.95 1d1zA1 TYR 1007 HE2 0.19 -0.04 -0.19 -0.04 6.85 6.77 1d1zA1 HIS 1008 H -0.38 0.64 0.29 -0.55 8.41 8.42 1d1zA1 HIS 1008 HA -0.34 0.15 0.86 -0.75 4.63 4.55 1d1zA1 HIS 1008 HB2 -0.12 -0.06 0.17 -0.04 3.26 3.21 1d1zA1 HIS 1008 HB3 -0.13 -0.03 0.03 -0.04 3.20 3.02 1d1zA1 HIS 1008 HD2 -0.06 -0.06 -0.00 -0.04 6.97 6.80 1d1zA1 HIS 1008 HE1 -0.06 0.17 -0.29 -0.04 7.75 7.53 1d1zA1 GLY 1009 H -0.52 0.21 0.03 -0.55 8.43 7.60 1d1zA1 GLY 1009 HA2 -0.17 -0.02 0.56 -0.51 4.01 3.87 1d1zA1 GLY 1009 HA3 -0.14 0.07 0.29 -0.51 4.01 3.72 1d1zA1 LYS 1010 H 0.04 0.11 0.18 -0.55 8.42 8.19 1d1zA1 LYS 1010 HA 0.02 0.00 0.32 -0.75 4.32 3.91 1d1zA1 LYS 1010 HB2 0.00 0.19 -0.11 -0.04 1.87 1.91 1d1zA1 LYS 1010 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1d1zA1 LYS 1010 HG2 0.04 -0.10 -0.26 -0.04 1.46 1.10 1d1zA1 LYS 1010 HG3 0.03 0.04 -0.06 -0.04 1.46 1.42 1d1zA1 LYS 1010 HD2 0.05 -0.04 0.08 -0.04 1.69 1.74 1d1zA1 LYS 1010 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1d1zA1 LYS 1010 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1d1zA1 LYS 1010 HE3 0.02 0.02 0.04 -0.04 2.99 3.02 1d1zA1 ILE 1011 H -0.01 0.14 -0.42 -0.55 8.25 7.42 1d1zA1 ILE 1011 HA -0.01 0.17 0.82 -0.75 4.18 4.41 1d1zA1 ILE 1011 HB -0.02 -0.12 0.06 -0.04 1.89 1.77 1d1zA1 ILE 1011 HG12 -0.01 0.19 -0.13 -0.04 1.49 1.50 1d1zA1 ILE 1011 HG13 0.01 -0.07 -0.10 -0.04 1.21 1.00 1d1zA1 ILE 1011 HG23 -0.03 0.06 -0.13 -0.04 0.93 0.80 1d1zA1 ILE 1011 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1d1zA1 SER 1012 H -0.00 0.11 0.10 -0.55 8.46 8.12 1d1zA1 SER 1012 HA 0.01 0.19 0.44 -0.75 4.49 4.37 1d1zA1 SER 1012 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1d1zA1 SER 1012 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 1d1zA1 ARG 1013 H 0.01 0.18 0.16 -0.55 8.46 8.26 1d1zA1 ARG 1013 HA 0.01 0.15 0.47 -0.75 4.34 4.22 1d1zA1 ARG 1013 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 1d1zA1 ARG 1013 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.84 1d1zA1 ARG 1013 HG2 -0.01 -0.00 -0.30 -0.04 1.67 1.32 1d1zA1 ARG 1013 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 1d1zA1 ARG 1013 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1d1zA1 ARG 1013 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1d1zA1 GLU 1014 H -0.00 0.09 -0.11 -0.55 8.60 8.03 1d1zA1 GLU 1014 HA -0.01 0.11 0.34 -0.75 4.29 3.97 1d1zA1 GLU 1014 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1d1zA1 GLU 1014 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 1d1zA1 GLU 1014 HG2 -0.02 0.02 -0.26 -0.04 2.34 2.04 1d1zA1 GLU 1014 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1d1zA1 THR 1015 H -0.01 -0.00 -0.29 -0.55 8.28 7.43 1d1zA1 THR 1015 HA -0.02 0.09 0.41 -0.75 4.39 4.11 1d1zA1 THR 1015 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 1d1zA1 THR 1015 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1d1zA1 GLY 1016 H -0.00 0.58 -0.18 -0.55 8.43 8.28 1d1zA1 GLY 1016 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1d1zA1 GLY 1016 HA3 0.01 0.07 0.23 -0.51 4.01 3.82 1d1zA1 GLU 1017 H -0.00 0.65 -0.17 -0.55 8.60 8.54 1d1zA1 GLU 1017 HA 0.01 0.02 0.37 -0.75 4.29 3.93 1d1zA1 GLU 1017 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 1d1zA1 GLU 1017 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1d1zA1 GLU 1017 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 1d1zA1 GLU 1017 HG3 0.00 0.13 0.01 -0.04 2.34 2.44 1d1zA1 LYS 1018 H -0.02 0.57 -0.14 -0.55 8.42 8.28 1d1zA1 LYS 1018 HA -0.02 0.01 0.40 -0.75 4.32 3.95 1d1zA1 LYS 1018 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1d1zA1 LYS 1018 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.69 1d1zA1 LYS 1018 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1d1zA1 LYS 1018 HG3 -0.02 0.24 0.09 -0.04 1.46 1.72 1d1zA1 LYS 1018 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1d1zA1 LYS 1018 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1d1zA1 LYS 1018 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1d1zA1 LYS 1018 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1d1zA1 LEU 1019 H -0.02 0.51 -0.25 -0.55 8.37 8.06 1d1zA1 LEU 1019 HA -0.03 0.01 0.44 -0.75 4.35 4.02 1d1zA1 LEU 1019 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 1d1zA1 LEU 1019 HB3 -0.04 0.12 0.16 -0.04 1.64 1.84 1d1zA1 LEU 1019 HG -0.06 0.02 -0.23 -0.04 1.64 1.33 1d1zA1 LEU 1019 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1d1zA1 LEU 1019 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.61 1d1zA1 LEU 1020 H -0.00 0.54 -0.13 -0.55 8.37 8.24 1d1zA1 LEU 1020 HA 0.02 0.03 0.34 -0.75 4.35 3.98 1d1zA1 LEU 1020 HB2 0.03 0.06 0.05 -0.04 1.64 1.75 1d1zA1 LEU 1020 HB3 0.07 -0.07 -0.18 -0.04 1.64 1.42 1d1zA1 LEU 1020 HG 0.04 0.10 -0.05 -0.04 1.64 1.68 1d1zA1 LEU 1020 HD13 0.09 -0.02 -0.27 -0.04 0.93 0.70 1d1zA1 LEU 1020 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 1d1zA1 LEU 1021 H -0.00 0.68 -0.16 -0.55 8.37 8.34 1d1zA1 LEU 1021 HA 0.01 -0.05 0.32 -0.75 4.35 3.88 1d1zA1 LEU 1021 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 1d1zA1 LEU 1021 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 1d1zA1 LEU 1021 HG -0.02 -0.03 -0.06 -0.04 1.64 1.49 1d1zA1 LEU 1021 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.72 1d1zA1 LEU 1021 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 1d1zA1 ALA 1022 H -0.01 0.45 -0.38 -0.55 8.40 7.90 1d1zA1 ALA 1022 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 1d1zA1 ALA 1022 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1d1zA1 THR 1023 H -0.01 0.38 -0.29 -0.55 8.28 7.82 1d1zA1 THR 1023 HA -0.02 0.04 0.40 -0.75 4.39 4.05 1d1zA1 THR 1023 HB -0.02 -0.06 0.06 -0.04 4.32 4.27 1d1zA1 THR 1023 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 1d1zA1 GLY 1024 H 0.01 0.32 -0.29 -0.55 8.43 7.92 1d1zA1 GLY 1024 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1d1zA1 GLY 1024 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 1d1zA1 LEU 1025 H 0.03 0.12 -0.35 -0.55 8.37 7.63 1d1zA1 LEU 1025 HA 0.01 0.23 1.08 -0.75 4.35 4.91 1d1zA1 LEU 1025 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.49 1d1zA1 LEU 1025 HB3 -0.12 0.09 -0.12 -0.04 1.64 1.45 1d1zA1 LEU 1025 HG -0.11 0.20 -0.15 -0.04 1.64 1.53 1d1zA1 LEU 1025 HD13 -0.55 -0.01 -0.05 -0.04 0.93 0.28 1d1zA1 LEU 1025 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.67 1d1zA1 ASP 1026 H 0.12 0.17 0.12 -0.55 8.40 8.26 1d1zA1 ASP 1026 HA 0.20 0.05 0.40 -0.75 4.63 4.54 1d1zA1 ASP 1026 HB2 0.19 0.03 0.18 -0.04 2.71 3.07 1d1zA1 ASP 1026 HB3 0.24 0.09 0.05 -0.04 2.70 3.04 1d1zA1 GLY 1027 H 0.22 0.72 0.40 -0.55 8.43 9.23 1d1zA1 GLY 1027 HA2 0.14 0.08 0.34 -0.51 4.01 4.05 1d1zA1 GLY 1027 HA3 0.16 0.15 0.68 -0.51 4.01 4.49 1d1zA1 SER 1028 H 0.26 0.46 -0.10 -0.55 8.46 8.53 1d1zA1 SER 1028 HA 0.29 0.28 0.79 -0.75 4.49 5.09 1d1zA1 SER 1028 HB2 0.14 -0.03 0.19 -0.04 3.95 4.20 1d1zA1 SER 1028 HB3 0.10 -0.00 0.06 -0.04 3.93 4.05 1d1zA1 TYR 1029 H -0.01 0.46 0.37 -0.55 8.29 8.55 1d1zA1 TYR 1029 HA 0.09 0.29 1.00 -0.75 4.56 5.18 1d1zA1 TYR 1029 HB2 0.05 0.03 0.04 -0.04 3.06 3.14 1d1zA1 TYR 1029 HB3 0.07 0.02 -0.30 -0.04 2.98 2.73 1d1zA1 TYR 1029 HD2 0.02 0.08 -0.18 -0.04 7.15 7.03 1d1zA1 TYR 1029 HE2 -0.03 -0.01 -0.35 -0.04 6.85 6.42 1d1zA1 LEU 1030 H 0.19 0.57 0.44 -0.55 8.37 9.01 1d1zA1 LEU 1030 HA 0.01 0.15 0.74 -0.75 4.35 4.49 1d1zA1 LEU 1030 HB2 0.22 0.17 0.21 -0.04 1.64 2.20 1d1zA1 LEU 1030 HB3 0.08 0.05 0.06 -0.04 1.64 1.79 1d1zA1 LEU 1030 HG 0.09 -0.05 -0.04 -0.04 1.64 1.59 1d1zA1 LEU 1030 HD13 0.10 -0.02 -0.31 -0.04 0.93 0.66 1d1zA1 LEU 1030 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1d1zA1 LEU 1031 H 0.07 0.81 0.31 -0.55 8.37 9.01 1d1zA1 LEU 1031 HA 0.14 0.27 1.03 -0.75 4.35 5.04 1d1zA1 LEU 1031 HB2 0.06 -0.04 -0.14 -0.04 1.64 1.48 1d1zA1 LEU 1031 HB3 0.13 -0.04 -0.03 -0.04 1.64 1.66 1d1zA1 LEU 1031 HG 0.21 0.04 -0.14 -0.04 1.64 1.71 1d1zA1 LEU 1031 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 1d1zA1 LEU 1031 HD23 -0.31 -0.02 -0.13 -0.04 0.89 0.40 1d1zA1 ARG 1032 H 0.19 0.55 0.35 -0.55 8.46 8.99 1d1zA1 ARG 1032 HA 0.14 0.26 0.88 -0.75 4.34 4.86 1d1zA1 ARG 1032 HB2 0.07 0.06 0.15 -0.04 1.90 2.14 1d1zA1 ARG 1032 HB3 0.09 0.03 -0.08 -0.04 1.80 1.79 1d1zA1 ARG 1032 HG2 0.10 0.08 -0.00 -0.04 1.67 1.81 1d1zA1 ARG 1032 HG3 0.09 0.00 -0.27 -0.04 1.67 1.46 1d1zA1 ARG 1032 HD2 0.04 0.01 -0.21 -0.04 3.22 3.03 1d1zA1 ARG 1032 HD3 0.05 -0.01 -0.10 -0.04 3.22 3.12 1d1zA1 ASP 1033 H 0.16 0.17 0.21 -0.55 8.40 8.39 1d1zA1 ASP 1033 HA 0.08 0.14 0.73 -0.75 4.63 4.83 1d1zA1 ASP 1033 HB2 0.07 -0.01 0.13 -0.04 2.71 2.85 1d1zA1 ASP 1033 HB3 0.02 0.13 0.01 -0.04 2.70 2.82 1d1zA1 SER 1034 H -0.09 0.72 0.34 -0.55 8.46 8.88 1d1zA1 SER 1034 HA 0.02 0.02 0.57 -0.75 4.49 4.34 1d1zA1 SER 1034 HB2 -0.01 0.04 -0.16 -0.04 3.95 3.78 1d1zA1 SER 1034 HB3 -0.05 0.30 0.12 -0.04 3.93 4.25 1d1zA1 GLU 1035 H 0.01 0.12 0.16 -0.55 8.60 8.34 1d1zA1 GLU 1035 HA -0.00 0.21 0.68 -0.75 4.29 4.42 1d1zA1 GLU 1035 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1d1zA1 GLU 1035 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 1d1zA1 GLU 1035 HG2 0.01 0.10 -0.06 -0.04 2.34 2.34 1d1zA1 GLU 1035 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 1d1zA1 SER 1036 H -0.00 -0.04 -0.14 -0.55 8.46 7.73 1d1zA1 SER 1036 HA -0.00 0.22 0.77 -0.75 4.49 4.72 1d1zA1 SER 1036 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1d1zA1 SER 1036 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.92 1d1zA1 VAL 1037 H -0.02 0.00 -0.20 -0.55 8.24 7.48 1d1zA1 VAL 1037 HA -0.01 0.27 0.81 -0.75 4.13 4.44 1d1zA1 VAL 1037 HB -0.01 -0.10 0.07 -0.04 2.12 2.03 1d1zA1 VAL 1037 HG13 -0.02 0.05 -0.10 -0.04 0.97 0.86 1d1zA1 VAL 1037 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.68 1d1zA1 PRO 1038 HA -0.05 0.04 0.51 -0.51 4.44 4.42 1d1zA1 PRO 1038 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 1d1zA1 PRO 1038 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1d1zA1 PRO 1038 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1d1zA1 PRO 1038 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 1d1zA1 PRO 1038 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 1d1zA1 PRO 1038 HD3 -0.01 0.22 -0.13 -0.04 3.65 3.69 1d1zA1 GLY 1039 H -0.13 0.14 0.26 -0.55 8.43 8.16 1d1zA1 GLY 1039 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.74 1d1zA1 GLY 1039 HA3 -0.06 0.15 0.57 -0.51 4.01 4.16 1d1zA1 VAL 1040 H -0.14 0.43 -0.08 -0.55 8.24 7.90 1d1zA1 VAL 1040 HA -0.01 0.16 0.95 -0.75 4.13 4.47 1d1zA1 VAL 1040 HB -0.04 0.06 0.11 -0.04 2.12 2.21 1d1zA1 VAL 1040 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 1d1zA1 VAL 1040 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 1d1zA1 TYR 1041 H 0.24 0.76 0.47 -0.55 8.29 9.21 1d1zA1 TYR 1041 HA 0.11 0.13 1.08 -0.75 4.56 5.12 1d1zA1 TYR 1041 HB2 0.13 -0.00 0.08 -0.04 3.06 3.23 1d1zA1 TYR 1041 HB3 0.10 0.02 0.06 -0.04 2.98 3.11 1d1zA1 TYR 1041 HD2 0.26 0.06 -0.15 -0.04 7.15 7.28 1d1zA1 TYR 1041 HE2 0.06 0.01 -0.07 -0.04 6.85 6.80 1d1zA1 CYS 1042 H 0.22 0.70 0.29 -0.55 8.50 9.17 1d1zA1 CYS 1042 HA 0.10 0.24 0.90 -0.75 4.58 5.07 1d1zA1 CYS 1042 HB2 0.09 -0.02 -0.01 -0.04 2.97 2.98 1d1zA1 CYS 1042 HB3 0.06 0.03 -0.14 -0.04 2.97 2.87 1d1zA1 LEU 1043 H 0.11 0.77 0.30 -0.55 8.37 9.00 1d1zA1 LEU 1043 HA 0.11 0.20 0.87 -0.75 4.35 4.78 1d1zA1 LEU 1043 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.57 1d1zA1 LEU 1043 HB3 0.06 0.04 0.19 -0.04 1.64 1.89 1d1zA1 LEU 1043 HG 0.09 0.02 -0.27 -0.04 1.64 1.43 1d1zA1 LEU 1043 HD13 0.04 0.03 -0.10 -0.04 0.93 0.86 1d1zA1 LEU 1043 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.40 1d1zA1 CYS 1044 H 0.15 0.77 0.40 -0.55 8.50 9.27 1d1zA1 CYS 1044 HA 0.10 0.29 0.95 -0.75 4.58 5.16 1d1zA1 CYS 1044 HB2 0.10 -0.02 0.07 -0.04 2.97 3.08 1d1zA1 CYS 1044 HB3 0.08 -0.02 -0.11 -0.04 2.97 2.88 1d1zA1 VAL 1045 H 0.19 0.57 0.37 -0.55 8.24 8.83 1d1zA1 VAL 1045 HA 0.23 0.36 0.99 -0.75 4.13 4.95 1d1zA1 VAL 1045 HB 0.27 -0.10 0.06 -0.04 2.12 2.31 1d1zA1 VAL 1045 HG13 0.13 0.06 -0.14 -0.04 0.97 0.98 1d1zA1 VAL 1045 HG23 0.17 0.02 -0.25 -0.04 0.95 0.85 1d1zA1 LEU 1046 H 0.21 0.66 0.28 -0.55 8.37 8.97 1d1zA1 LEU 1046 HA 0.25 0.23 0.82 -0.75 4.35 4.89 1d1zA1 LEU 1046 HB2 0.13 -0.01 -0.06 -0.04 1.64 1.67 1d1zA1 LEU 1046 HB3 0.17 0.07 0.18 -0.04 1.64 2.02 1d1zA1 LEU 1046 HG 0.16 -0.16 -0.41 -0.04 1.64 1.18 1d1zA1 LEU 1046 HD13 0.11 0.05 -0.30 -0.04 0.93 0.75 1d1zA1 LEU 1046 HD23 0.07 0.09 -0.18 -0.04 0.89 0.83 1d1zA1 TYR 1047 H 0.41 0.76 0.23 -0.55 8.29 9.14 1d1zA1 TYR 1047 HA 0.10 -0.01 0.61 -0.75 4.56 4.51 1d1zA1 TYR 1047 HB2 -0.06 0.06 -0.19 -0.04 3.06 2.83 1d1zA1 TYR 1047 HB3 -0.07 0.02 -0.01 -0.04 2.98 2.88 1d1zA1 TYR 1047 HD2 -0.20 -0.02 -0.04 -0.04 7.15 6.85 1d1zA1 TYR 1047 HE2 -0.28 -0.00 -0.03 -0.04 6.85 6.49 1d1zA1 HIS 1048 H 0.02 0.15 0.07 -0.55 8.41 8.10 1d1zA1 HIS 1048 HA -0.12 0.05 0.34 -0.75 4.63 4.14 1d1zA1 HIS 1048 HB2 -0.46 0.09 -0.22 -0.04 3.26 2.64 1d1zA1 HIS 1048 HB3 -0.14 0.03 0.20 -0.04 3.20 3.24 1d1zA1 HIS 1048 HD2 -0.28 -0.04 0.09 -0.04 6.97 6.70 1d1zA1 HIS 1048 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1d1zA1 GLY 1049 H 0.13 0.02 -0.30 -0.55 8.43 7.74 1d1zA1 GLY 1049 HA2 0.04 0.01 0.21 -0.51 4.01 3.76 1d1zA1 GLY 1049 HA3 0.07 0.10 0.22 -0.51 4.01 3.90 1d1zA1 TYR 1050 H 0.37 0.45 -0.37 -0.55 8.29 8.19 1d1zA1 TYR 1050 HA 0.00 0.18 1.00 -0.75 4.56 4.98 1d1zA1 TYR 1050 HB2 0.11 0.09 -0.01 -0.04 3.06 3.22 1d1zA1 TYR 1050 HB3 -0.25 0.01 -0.03 -0.04 2.98 2.67 1d1zA1 TYR 1050 HD2 -0.02 0.09 -0.08 -0.04 7.15 7.09 1d1zA1 TYR 1050 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1d1zA1 ILE 1051 H -0.01 0.15 0.14 -0.55 8.25 7.99 1d1zA1 ILE 1051 HA 0.16 0.28 0.83 -0.75 4.18 4.69 1d1zA1 ILE 1051 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 1d1zA1 ILE 1051 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 1d1zA1 ILE 1051 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.09 1d1zA1 ILE 1051 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.65 1d1zA1 ILE 1051 HD13 0.08 0.02 -0.32 -0.04 0.88 0.61 1d1zA1 TYR 1052 H 0.32 0.81 0.38 -0.55 8.29 9.25 1d1zA1 TYR 1052 HA -0.10 0.11 0.83 -0.75 4.56 4.65 1d1zA1 TYR 1052 HB2 0.11 0.02 0.17 -0.04 3.06 3.32 1d1zA1 TYR 1052 HB3 -0.14 -0.00 0.02 -0.04 2.98 2.81 1d1zA1 TYR 1052 HD2 0.09 0.09 -0.04 -0.04 7.15 7.25 1d1zA1 TYR 1052 HE2 0.17 0.11 -0.04 -0.04 6.85 7.05 1d1zA1 THR 1053 H -0.27 0.21 0.17 -0.55 8.28 7.83 1d1zA1 THR 1053 HA -0.10 0.37 1.01 -0.75 4.39 4.91 1d1zA1 THR 1053 HB -0.11 -0.01 0.08 -0.04 4.32 4.24 1d1zA1 THR 1053 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1d1zA1 TYR 1054 H 0.04 0.67 0.35 -0.55 8.29 8.81 1d1zA1 TYR 1054 HA 0.01 0.18 1.01 -0.75 4.56 5.00 1d1zA1 TYR 1054 HB2 -0.10 -0.09 0.11 -0.04 3.06 2.93 1d1zA1 TYR 1054 HB3 -0.07 0.22 0.06 -0.04 2.98 3.15 1d1zA1 TYR 1054 HD2 -0.01 0.17 0.01 -0.04 7.15 7.27 1d1zA1 TYR 1054 HE2 0.04 0.02 -0.04 -0.04 6.85 6.82 1d1zA1 ARG 1055 H 0.09 0.18 0.25 -0.55 8.46 8.42 1d1zA1 ARG 1055 HA 0.09 0.22 0.81 -0.75 4.34 4.70 1d1zA1 ARG 1055 HB2 0.06 -0.04 0.19 -0.04 1.90 2.07 1d1zA1 ARG 1055 HB3 0.06 0.03 0.05 -0.04 1.80 1.90 1d1zA1 ARG 1055 HG2 0.03 -0.01 0.05 -0.04 1.67 1.70 1d1zA1 ARG 1055 HG3 0.03 0.01 0.04 -0.04 1.67 1.72 1d1zA1 ARG 1055 HD2 0.05 0.13 0.03 -0.04 3.22 3.38 1d1zA1 ARG 1055 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.09 1d1zA1 VAL 1056 H 0.16 0.75 0.41 -0.55 8.24 9.01 1d1zA1 VAL 1056 HA 0.14 0.28 1.05 -0.75 4.13 4.85 1d1zA1 VAL 1056 HB 0.20 -0.10 0.02 -0.04 2.12 2.19 1d1zA1 VAL 1056 HG13 0.22 -0.00 -0.16 -0.04 0.97 0.99 1d1zA1 VAL 1056 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 1d1zA1 SER 1057 H 0.21 0.60 0.37 -0.55 8.46 9.09 1d1zA1 SER 1057 HA 0.27 0.15 0.87 -0.75 4.49 5.03 1d1zA1 SER 1057 HB2 0.03 0.09 0.12 -0.04 3.95 4.14 1d1zA1 SER 1057 HB3 0.09 -0.03 -0.16 -0.04 3.93 3.78 1d1zA1 GLN 1058 H -0.21 0.25 0.23 -0.55 8.47 8.19 1d1zA1 GLN 1058 HA -0.71 0.37 1.06 -0.75 4.36 4.32 1d1zA1 GLN 1058 HB2 -2.84 -0.08 -0.01 -0.04 2.15 -0.82 1d1zA1 GLN 1058 HB3 -0.68 -0.01 0.15 -0.04 2.02 1.43 1d1zA1 GLN 1058 HG2 -0.50 0.14 -0.13 -0.04 2.40 1.87 1d1zA1 GLN 1058 HG3 -1.11 0.19 -0.22 -0.04 2.39 1.20 1d1zA1 GLN 1058 HE21 0.03 -0.08 0.06 -0.04 6.97 6.93 1d1zA1 GLN 1058 HE22 -0.32 0.44 0.14 -0.04 7.69 7.91 1d1zA1 THR 1059 H -0.21 0.59 0.18 -0.55 8.28 8.28 1d1zA1 THR 1059 HA -0.08 0.20 0.66 -0.75 4.39 4.42 1d1zA1 THR 1059 HB -0.05 -0.06 0.16 -0.04 4.32 4.33 1d1zA1 THR 1059 HG23 0.07 0.06 -0.09 -0.04 1.22 1.22 1d1zA1 GLU 1060 H -0.06 0.16 0.16 -0.55 8.60 8.32 1d1zA1 GLU 1060 HA -0.07 0.16 0.40 -0.75 4.29 4.02 1d1zA1 GLU 1060 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 1d1zA1 GLU 1060 HB3 -0.04 0.02 0.14 -0.04 1.99 2.07 1d1zA1 GLU 1060 HG2 -0.05 0.04 -0.23 -0.04 2.34 2.06 1d1zA1 GLU 1060 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28 1d1zA1 THR 1061 H -0.08 -0.04 -0.34 -0.55 8.28 7.27 1d1zA1 THR 1061 HA -0.05 0.28 0.81 -0.75 4.39 4.68 1d1zA1 THR 1061 HB -0.07 -0.02 0.03 -0.04 4.32 4.23 1d1zA1 THR 1061 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.95 1d1zA1 GLY 1062 H -0.13 0.46 -0.34 -0.55 8.43 7.88 1d1zA1 GLY 1062 HA2 -0.17 0.06 0.30 -0.51 4.01 3.69 1d1zA1 GLY 1062 HA3 -0.05 0.16 0.70 -0.51 4.01 4.31 1d1zA1 SER 1063 H -0.08 -0.11 -0.24 -0.55 8.46 7.47 1d1zA1 SER 1063 HA 0.12 0.31 0.58 -0.75 4.49 4.74 1d1zA1 SER 1063 HB2 0.19 0.01 0.01 -0.04 3.95 4.12 1d1zA1 SER 1063 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88 1d1zA1 TRP 1064 H 0.42 0.45 0.35 -0.55 7.97 8.64 1d1zA1 TRP 1064 HA 0.12 0.35 1.07 -0.75 4.62 5.40 1d1zA1 TRP 1064 HB2 0.17 -0.09 -0.08 -0.04 3.23 3.18 1d1zA1 TRP 1064 HB3 0.08 0.01 -0.10 -0.04 3.23 3.18 1d1zA1 TRP 1064 HD1 0.07 0.12 -0.45 -0.04 7.22 6.92 1d1zA1 TRP 1064 HE1 -0.00 0.04 0.06 -0.04 10.20 10.26 1d1zA1 TRP 1064 HE3 0.02 0.07 -0.26 -0.04 7.59 7.38 1d1zA1 TRP 1064 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.33 1d1zA1 TRP 1064 HZ3 0.03 0.02 -0.19 -0.04 7.13 6.95 1d1zA1 TRP 1064 HH2 -0.17 0.03 -0.05 -0.04 7.19 6.96 1d1zA1 SER 1065 H 0.26 0.58 0.39 -0.55 8.46 9.14 1d1zA1 SER 1065 HA 0.21 0.20 0.66 -0.75 4.49 4.80 1d1zA1 SER 1065 HB2 -0.35 0.10 0.09 -0.04 3.95 3.75 1d1zA1 SER 1065 HB3 -0.71 -0.02 -0.11 -0.04 3.93 3.05 1d1zA1 ALA 1066 H 0.11 0.27 0.21 -0.55 8.40 8.44 1d1zA1 ALA 1066 HA 0.04 0.26 1.08 -0.75 4.34 4.96 1d1zA1 ALA 1066 HB3 -0.18 0.01 -0.06 -0.04 1.41 1.14 1d1zA1 GLU 1067 H 0.05 0.61 0.26 -0.55 8.60 8.98 1d1zA1 GLU 1067 HA 0.03 0.09 0.82 -0.75 4.29 4.48 1d1zA1 GLU 1067 HB2 0.07 -0.11 0.26 -0.04 2.09 2.27 1d1zA1 GLU 1067 HB3 0.06 0.06 0.08 -0.04 1.99 2.14 1d1zA1 GLU 1067 HG2 0.04 -0.03 -0.11 -0.04 2.34 2.20 1d1zA1 GLU 1067 HG3 0.05 -0.05 0.02 -0.04 2.34 2.31 1d1zA1 THR 1068 H 0.05 0.15 0.07 -0.55 8.28 8.01 1d1zA1 THR 1068 HA 0.11 0.16 0.80 -0.75 4.39 4.70 1d1zA1 THR 1068 HB 0.00 0.00 0.16 -0.04 4.32 4.45 1d1zA1 THR 1068 HG23 0.07 0.05 -0.26 -0.04 1.22 1.04 1d1zA1 ALA 1069 H 0.05 0.39 0.25 -0.55 8.40 8.54 1d1zA1 ALA 1069 HA 0.08 0.03 0.53 -0.75 4.34 4.23 1d1zA1 ALA 1069 HB3 0.04 -0.01 0.12 -0.04 1.41 1.53 1d1zA1 PRO 1070 HA 0.03 0.07 0.45 -0.51 4.44 4.48 1d1zA1 PRO 1070 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1d1zA1 PRO 1070 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1d1zA1 PRO 1070 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1d1zA1 PRO 1070 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 1d1zA1 PRO 1070 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 1d1zA1 PRO 1070 HD3 0.05 0.15 0.27 -0.04 3.65 4.09 1d1zA1 GLY 1071 H 0.03 0.13 0.11 -0.55 8.43 8.15 1d1zA1 GLY 1071 HA2 0.03 -0.03 0.32 -0.51 4.01 3.81 1d1zA1 GLY 1071 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 1d1zA1 VAL 1072 H 0.03 0.28 -0.69 -0.55 8.24 7.31 1d1zA1 VAL 1072 HA 0.04 0.06 0.67 -0.75 4.13 4.14 1d1zA1 VAL 1072 HB 0.03 0.08 0.01 -0.04 2.12 2.20 1d1zA1 VAL 1072 HG13 0.02 0.05 -0.21 -0.04 0.97 0.79 1d1zA1 VAL 1072 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 1d1zA1 HIS 1073 H 0.12 0.13 0.12 -0.55 8.41 8.24 1d1zA1 HIS 1073 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 1d1zA1 HIS 1073 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 1d1zA1 HIS 1073 HB3 -0.02 0.00 0.14 -0.04 3.20 3.28 1d1zA1 HIS 1073 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.73 1d1zA1 HIS 1073 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1d1zA1 LYS 1074 H -0.19 0.06 0.17 -0.55 8.42 7.91 1d1zA1 LYS 1074 HA -0.17 0.14 0.56 -0.75 4.32 4.09 1d1zA1 LYS 1074 HB2 -0.09 0.04 0.10 -0.04 1.87 1.87 1d1zA1 LYS 1074 HB3 -0.13 -0.08 0.13 -0.04 1.79 1.68 1d1zA1 LYS 1074 HG2 -0.59 0.00 -0.36 -0.04 1.46 0.48 1d1zA1 LYS 1074 HG3 -0.20 0.12 0.01 -0.04 1.46 1.36 1d1zA1 LYS 1074 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.55 1d1zA1 LYS 1074 HD3 -0.16 -0.06 -0.11 -0.04 1.68 1.31 1d1zA1 LYS 1074 HE2 -0.16 -0.06 -0.18 -0.04 2.99 2.56 1d1zA1 LYS 1074 HE3 -0.11 0.15 -0.20 -0.04 2.99 2.79 1d1zA1 ARG 1075 H -0.16 0.19 0.23 -0.55 8.46 8.18 1d1zA1 ARG 1075 HA -0.28 0.12 0.78 -0.75 4.34 4.21 1d1zA1 ARG 1075 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.94 1d1zA1 ARG 1075 HB3 -0.50 0.02 -0.01 -0.04 1.80 1.26 1d1zA1 ARG 1075 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1d1zA1 ARG 1075 HG3 -0.07 0.14 -0.03 -0.04 1.67 1.67 1d1zA1 ARG 1075 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 1d1zA1 ARG 1075 HD3 -0.05 0.02 0.00 -0.04 3.22 3.14 1d1zA1 TYR 1076 H -0.11 0.18 0.21 -0.55 8.29 8.02 1d1zA1 TYR 1076 HA 0.03 0.40 1.01 -0.75 4.56 5.25 1d1zA1 TYR 1076 HB2 -0.10 -0.02 0.08 -0.04 3.06 2.98 1d1zA1 TYR 1076 HB3 -0.02 -0.06 -0.03 -0.04 2.98 2.83 1d1zA1 TYR 1076 HD2 -0.03 -0.00 -0.16 -0.04 7.15 6.92 1d1zA1 TYR 1076 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.64 1d1zA1 PHE 1077 H 0.39 0.50 0.35 -0.55 8.34 9.03 1d1zA1 PHE 1077 HA 0.12 0.19 0.88 -0.75 4.62 5.07 1d1zA1 PHE 1077 HB2 0.19 -0.00 -0.04 -0.04 3.15 3.26 1d1zA1 PHE 1077 HB3 0.10 -0.11 0.01 -0.04 3.06 3.02 1d1zA1 PHE 1077 HD2 0.09 0.04 -0.15 -0.04 7.28 7.21 1d1zA1 PHE 1077 HE2 0.04 0.04 -0.10 -0.04 7.38 7.33 1d1zA1 PHE 1077 HZ -0.12 0.06 -0.06 -0.04 7.32 7.16 1d1zA1 ARG 1078 H 0.21 0.19 0.14 -0.55 8.46 8.45 1d1zA1 ARG 1078 HA 0.19 0.11 0.54 -0.75 4.34 4.43 1d1zA1 ARG 1078 HB2 0.14 -0.05 0.10 -0.04 1.90 2.04 1d1zA1 ARG 1078 HB3 0.12 0.05 0.01 -0.04 1.80 1.94 1d1zA1 ARG 1078 HG2 0.08 0.04 0.03 -0.04 1.67 1.77 1d1zA1 ARG 1078 HG3 0.09 -0.02 0.08 -0.04 1.67 1.77 1d1zA1 ARG 1078 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1d1zA1 ARG 1078 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1d1zA1 LYS 1079 H 0.25 0.08 -0.13 -0.55 8.42 8.07 1d1zA1 LYS 1079 HA 0.22 0.34 0.98 -0.75 4.32 5.10 1d1zA1 LYS 1079 HB2 0.03 -0.09 0.03 -0.04 1.87 1.80 1d1zA1 LYS 1079 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1d1zA1 LYS 1079 HG2 0.10 -0.07 -0.29 -0.04 1.46 1.16 1d1zA1 LYS 1079 HG3 0.05 0.04 -0.05 -0.04 1.46 1.45 1d1zA1 LYS 1079 HD2 0.08 -0.04 0.04 -0.04 1.69 1.72 1d1zA1 LYS 1079 HD3 0.13 0.17 -0.10 -0.04 1.68 1.83 1d1zA1 LYS 1079 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 1d1zA1 LYS 1079 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1d1zA1 ILE 1080 H -0.62 0.30 0.14 -0.55 8.25 7.51 1d1zA1 ILE 1080 HA -0.74 0.09 0.28 -0.75 4.18 3.06 1d1zA1 ILE 1080 HB -2.74 0.09 0.05 -0.04 1.89 -0.75 1d1zA1 ILE 1080 HG12 -0.89 0.07 -0.09 -0.04 1.49 0.55 1d1zA1 ILE 1080 HG13 -0.56 -0.05 -0.20 -0.04 1.21 0.36 1d1zA1 ILE 1080 HG23 -0.62 0.02 0.02 -0.04 0.93 0.31 1d1zA1 ILE 1080 HD13 -0.67 0.00 -0.07 -0.04 0.88 0.11 1d1zA1 LYS 1081 H -0.25 0.13 -0.18 -0.55 8.42 7.56 1d1zA1 LYS 1081 HA -0.19 0.09 0.40 -0.75 4.32 3.87 1d1zA1 LYS 1081 HB2 -0.09 0.06 0.04 -0.04 1.87 1.84 1d1zA1 LYS 1081 HB3 -0.13 0.05 0.08 -0.04 1.79 1.75 1d1zA1 LYS 1081 HG2 -0.09 -0.11 -0.02 -0.04 1.46 1.20 1d1zA1 LYS 1081 HG3 -0.07 0.05 -0.21 -0.04 1.46 1.18 1d1zA1 LYS 1081 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.60 1d1zA1 LYS 1081 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.62 1d1zA1 LYS 1081 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.83 1d1zA1 LYS 1081 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 1d1zA1 ASN 1082 H -0.14 0.22 -0.48 -0.55 8.53 7.59 1d1zA1 ASN 1082 HA -0.10 0.12 0.44 -0.75 4.76 4.47 1d1zA1 ASN 1082 HB2 0.07 -0.01 0.11 -0.04 2.88 3.01 1d1zA1 ASN 1082 HB3 0.09 0.05 0.04 -0.04 2.79 2.93 1d1zA1 ASN 1082 HD21 0.03 0.05 -0.02 -0.04 7.03 7.06 1d1zA1 ASN 1082 HD22 0.09 -0.09 0.04 -0.04 7.74 7.73 1d1zA1 LEU 1083 H -0.38 0.29 -0.09 -0.55 8.37 7.64 1d1zA1 LEU 1083 HA -1.90 0.08 0.46 -0.75 4.35 2.23 1d1zA1 LEU 1083 HB2 -0.33 -0.03 -0.02 -0.04 1.64 1.22 1d1zA1 LEU 1083 HB3 -0.34 0.09 0.08 -0.04 1.64 1.43 1d1zA1 LEU 1083 HG -0.02 0.02 -0.10 -0.04 1.64 1.51 1d1zA1 LEU 1083 HD13 0.20 0.01 -0.31 -0.04 0.93 0.79 1d1zA1 LEU 1083 HD23 -0.21 0.00 -0.34 -0.04 0.89 0.31 1d1zA1 ILE 1084 H -0.27 0.53 -0.17 -0.55 8.25 7.79 1d1zA1 ILE 1084 HA -0.12 0.03 0.32 -0.75 4.18 3.66 1d1zA1 ILE 1084 HB -0.12 0.08 0.10 -0.04 1.89 1.91 1d1zA1 ILE 1084 HG12 -0.22 0.13 -0.01 -0.04 1.49 1.34 1d1zA1 ILE 1084 HG13 -0.10 -0.07 -0.09 -0.04 1.21 0.91 1d1zA1 ILE 1084 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 1d1zA1 ILE 1084 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 1d1zA1 SER 1085 H -0.14 0.47 -0.19 -0.55 8.46 8.05 1d1zA1 SER 1085 HA -0.07 0.05 0.37 -0.75 4.49 4.09 1d1zA1 SER 1085 HB2 -0.08 0.03 0.09 -0.04 3.95 3.95 1d1zA1 SER 1085 HB3 -0.05 -0.02 0.01 -0.04 3.93 3.83 1d1zA1 ALA 1086 H -0.23 0.44 -0.35 -0.55 8.40 7.72 1d1zA1 ALA 1086 HA -0.09 -0.00 0.38 -0.75 4.34 3.87 1d1zA1 ALA 1086 HB3 -0.16 0.01 0.10 -0.04 1.41 1.32 1d1zA1 PHE 1087 H 0.00 0.46 -0.25 -0.55 8.34 8.00 1d1zA1 PHE 1087 HA -0.14 0.09 0.51 -0.75 4.62 4.32 1d1zA1 PHE 1087 HB2 -0.23 0.11 0.09 -0.04 3.15 3.08 1d1zA1 PHE 1087 HB3 -0.23 -0.10 0.08 -0.04 3.06 2.77 1d1zA1 PHE 1087 HD2 -0.23 0.09 -0.06 -0.04 7.28 7.04 1d1zA1 PHE 1087 HE2 -0.07 -0.02 -0.13 -0.04 7.38 7.13 1d1zA1 PHE 1087 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 1d1zA1 GLN 1088 H -0.09 0.41 -0.50 -0.55 8.47 7.75 1d1zA1 GLN 1088 HA -0.13 0.13 0.80 -0.75 4.36 4.41 1d1zA1 GLN 1088 HB2 -0.08 0.15 0.11 -0.04 2.15 2.29 1d1zA1 GLN 1088 HB3 -0.08 -0.05 0.12 -0.04 2.02 1.97 1d1zA1 GLN 1088 HG2 -0.13 0.13 -0.07 -0.04 2.40 2.29 1d1zA1 GLN 1088 HG3 -0.14 0.07 -0.07 -0.04 2.39 2.20 1d1zA1 GLN 1088 HE21 0.03 -0.09 -0.13 -0.04 6.97 6.74 1d1zA1 GLN 1088 HE22 0.04 -0.04 -0.23 -0.04 7.69 7.43 1d1zA1 LYS 1089 H -0.11 0.39 -0.24 -0.55 8.42 7.90 1d1zA1 LYS 1089 HA -0.07 0.12 0.76 -0.75 4.32 4.38 1d1zA1 LYS 1089 HB2 -0.11 0.10 0.07 -0.04 1.87 1.90 1d1zA1 LYS 1089 HB3 -0.07 -0.05 0.11 -0.04 1.79 1.74 1d1zA1 LYS 1089 HG2 -0.06 -0.03 -0.13 -0.04 1.46 1.20 1d1zA1 LYS 1089 HG3 -0.08 0.10 0.10 -0.04 1.46 1.54 1d1zA1 LYS 1089 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1d1zA1 LYS 1089 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1d1zA1 LYS 1089 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1d1zA1 LYS 1089 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1d1zA1 PRO 1090 HA -0.07 0.03 0.35 -0.51 4.44 4.23 1d1zA1 PRO 1090 HB2 -0.05 0.00 0.02 -0.04 2.28 2.21 1d1zA1 PRO 1090 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1d1zA1 PRO 1090 HG2 -0.04 0.01 0.06 -0.04 2.03 2.02 1d1zA1 PRO 1090 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1d1zA1 PRO 1090 HD2 -0.05 0.08 0.18 -0.04 3.68 3.84 1d1zA1 PRO 1090 HD3 -0.05 0.16 0.23 -0.04 3.65 3.94 1d1zA1 ASP 1091 H -0.07 0.09 0.15 -0.55 8.40 8.02 1d1zA1 ASP 1091 HA -0.06 -0.05 0.35 -0.75 4.63 4.11 1d1zA1 ASP 1091 HB2 -0.05 -0.05 -0.13 -0.04 2.71 2.45 1d1zA1 ASP 1091 HB3 -0.05 0.19 -0.14 -0.04 2.70 2.66 1d1zA1 GLN 1092 H -0.09 0.02 0.04 -0.55 8.47 7.89 1d1zA1 GLN 1092 HA -0.16 0.25 0.84 -0.75 4.36 4.54 1d1zA1 GLN 1092 HB2 -0.17 -0.04 -0.04 -0.04 2.15 1.85 1d1zA1 GLN 1092 HB3 -0.80 -0.06 0.03 -0.04 2.02 1.15 1d1zA1 GLN 1092 HG2 -0.20 0.20 -0.49 -0.04 2.40 1.87 1d1zA1 GLN 1092 HG3 -0.44 0.12 -0.10 -0.04 2.39 1.93 1d1zA1 GLN 1092 HE21 -0.10 -0.13 -0.05 -0.04 6.97 6.64 1d1zA1 GLN 1092 HE22 -0.12 0.36 -0.20 -0.04 7.69 7.69 1d1zA1 GLY 1093 H -0.05 0.02 0.02 -0.55 8.43 7.87 1d1zA1 GLY 1093 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 1d1zA1 GLY 1093 HA3 0.01 0.19 0.72 -0.51 4.01 4.43 1d1zA1 ILE 1094 H -0.06 0.03 -0.11 -0.55 8.25 7.56 1d1zA1 ILE 1094 HA -0.28 0.22 0.88 -0.75 4.18 4.24 1d1zA1 ILE 1094 HB -0.47 -0.08 0.07 -0.04 1.89 1.37 1d1zA1 ILE 1094 HG12 0.03 -0.07 -0.13 -0.04 1.49 1.28 1d1zA1 ILE 1094 HG13 -0.12 0.01 -0.38 -0.04 1.21 0.68 1d1zA1 ILE 1094 HG23 -1.07 0.02 -0.19 -0.04 0.93 -0.35 1d1zA1 ILE 1094 HD13 -0.13 0.01 -0.03 -0.04 0.88 0.69 1d1zA1 VAL 1095 H -0.02 0.14 0.07 -0.55 8.24 7.88 1d1zA1 VAL 1095 HA -0.27 0.06 0.15 -0.75 4.13 3.32 1d1zA1 VAL 1095 HB -0.42 -0.02 0.06 -0.04 2.12 1.70 1d1zA1 VAL 1095 HG13 -0.57 0.01 -0.06 -0.04 0.97 0.31 1d1zA1 VAL 1095 HG23 -0.92 0.00 -0.04 -0.04 0.95 -0.04 1d1zA1 ILE 1096 H -0.20 0.20 -0.13 -0.55 8.25 7.57 1d1zA1 ILE 1096 HA -0.21 0.13 0.53 -0.75 4.18 3.88 1d1zA1 ILE 1096 HB -0.47 0.01 -0.17 -0.04 1.89 1.22 1d1zA1 ILE 1096 HG12 -0.03 0.25 -0.08 -0.04 1.49 1.58 1d1zA1 ILE 1096 HG13 -0.08 -0.02 0.08 -0.04 1.21 1.16 1d1zA1 ILE 1096 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1d1zA1 ILE 1096 HD13 0.14 -0.04 -0.08 -0.04 0.88 0.86 1d1zA1 PRO 1097 HA -0.09 0.13 0.49 -0.51 4.44 4.46 1d1zA1 PRO 1097 HB2 -0.08 0.02 -0.13 -0.04 2.28 2.05 1d1zA1 PRO 1097 HB3 -0.09 0.18 -0.37 -0.04 2.02 1.70 1d1zA1 PRO 1097 HG2 -0.07 -0.00 -0.13 -0.04 2.03 1.79 1d1zA1 PRO 1097 HG3 -0.08 -0.01 -0.17 -0.04 2.03 1.72 1d1zA1 PRO 1097 HD2 -0.07 0.10 0.11 -0.04 3.68 3.78 1d1zA1 PRO 1097 HD3 -0.10 0.06 0.10 -0.04 3.65 3.67 1d1zA1 LEU 1098 H -0.17 0.51 0.23 -0.55 8.37 8.40 1d1zA1 LEU 1098 HA -0.27 0.01 0.47 -0.75 4.35 3.80 1d1zA1 LEU 1098 HB2 -0.47 0.01 -0.12 -0.04 1.64 1.02 1d1zA1 LEU 1098 HB3 -1.82 -0.07 -0.12 -0.04 1.64 -0.41 1d1zA1 LEU 1098 HG -0.23 0.19 -0.01 -0.04 1.64 1.55 1d1zA1 LEU 1098 HD13 -0.49 0.00 -0.11 -0.04 0.93 0.29 1d1zA1 LEU 1098 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.40 1d1zA1 GLN 1099 H 0.08 0.47 0.28 -0.55 8.47 8.76 1d1zA1 GLN 1099 HA -0.16 0.19 0.98 -0.75 4.36 4.62 1d1zA1 GLN 1099 HB2 -0.17 0.10 -0.19 -0.04 2.15 1.86 1d1zA1 GLN 1099 HB3 -0.45 0.01 0.02 -0.04 2.02 1.56 1d1zA1 GLN 1099 HG2 -1.07 -0.05 -0.09 -0.04 2.40 1.15 1d1zA1 GLN 1099 HG3 -0.30 0.02 0.05 -0.04 2.39 2.12 1d1zA1 GLN 1099 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 1d1zA1 GLN 1099 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 1d1zA1 TYR 1100 H 0.27 0.49 0.05 -0.55 8.29 8.54 1d1zA1 TYR 1100 HA 0.08 0.24 0.91 -0.75 4.56 5.03 1d1zA1 TYR 1100 HB2 0.08 -0.10 0.03 -0.04 3.06 3.02 1d1zA1 TYR 1100 HB3 0.03 0.03 0.00 -0.04 2.98 3.00 1d1zA1 TYR 1100 HD2 0.06 0.01 -0.19 -0.04 7.15 7.00 1d1zA1 TYR 1100 HE2 0.05 0.03 -0.04 -0.04 6.85 6.86 1d1zA1 PRO 1101 HA -1.02 0.12 0.53 -0.51 4.44 3.56 1d1zA1 PRO 1101 HB2 -0.17 -0.00 -0.16 -0.04 2.28 1.91 1d1zA1 PRO 1101 HB3 -0.28 -0.01 -0.02 -0.04 2.02 1.67 1d1zA1 PRO 1101 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1d1zA1 PRO 1101 HG3 0.02 0.03 -0.00 -0.04 2.03 2.03 1d1zA1 PRO 1101 HD2 0.09 0.11 0.23 -0.04 3.68 4.07 1d1zA1 PRO 1101 HD3 0.13 0.24 -0.12 -0.04 3.65 3.85 1d1zA1 VAL 1102 H -0.28 0.65 0.40 -0.55 8.24 8.46 1d1zA1 VAL 1102 HA -0.04 0.08 0.82 -0.75 4.13 4.23 1d1zA1 VAL 1102 HB -0.02 0.02 0.18 -0.04 2.12 2.27 1d1zA1 VAL 1102 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 1d1zA1 VAL 1102 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.87 1d1zA1 GLU 1103 H -0.00 0.15 0.09 -0.55 8.60 8.29 1d1zA1 GLU 1103 HA 0.15 0.41 0.76 -0.75 4.29 4.86 1d1zA1 GLU 1103 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1d1zA1 GLU 1103 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1d1zA1 GLU 1103 HG2 -0.03 -0.06 -0.40 -0.04 2.34 1.81 1d1zA1 GLU 1103 HG3 -0.03 0.09 -0.41 -0.04 2.34 1.94 1d1zA1 LYS 1104 H -0.03 0.21 -0.06 -0.55 8.42 7.98 1d1zA1 LYS 1104 HA -0.03 0.19 0.31 -0.75 4.32 4.03 1d1zA1 LYS 1104 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 1d1zA1 LYS 1104 HB3 0.01 0.18 -0.21 -0.04 1.79 1.73 1d1zA1 LYS 1104 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 1d1zA1 LYS 1104 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 1d1zA1 LYS 1104 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1d1zA1 LYS 1104 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 1d1zA1 LYS 1104 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1d1zA1 LYS 1104 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92