============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 61.326 32.041 -0.057 -99.200 -91.000 HIS 5 0.900 57.587 33.298 -2.720 -99.200 -91.000 HIS 44 0.900 57.785 24.068 -5.875 -99.200 -91.000 PHE 47 1.000 53.314 31.575 -6.753 -99.200 -91.000 TRP 50 1.040 52.582 22.033 -17.090 -99.200 -91.000 TRP6 50 1.020 52.405 20.117 -18.458 -99.200 -91.000 PHE 86 1.000 56.337 38.859 -17.087 -99.200 -91.000 HIS 98 0.900 28.511 46.806 -25.073 -99.200 -91.000 HIS 119 0.900 52.488 47.126 -1.737 -99.200 -91.000 PHE 120 1.000 55.435 45.947 -8.083 -99.200 -91.000 PHE 125 1.000 53.289 54.248 -14.340 -99.200 -91.000 PHE 131 1.000 50.513 50.027 -30.534 -99.200 -91.000 HIS 149 0.900 32.396 43.643 -27.137 -99.200 -91.000 PHE 159 1.000 33.886 36.125 -7.453 -99.200 -91.000 TYR 160 0.840 32.203 36.562 -2.994 -99.200 -91.000 TYR 166 0.840 25.036 45.359 -2.603 -99.200 -91.000 TYR 169 0.840 28.564 36.142 7.986 -99.200 -91.000 PHE 177 1.000 35.395 48.934 -3.580 -99.200 -91.000 TRP 184 1.040 33.738 50.710 -11.186 -99.200 -91.000 TRP6 184 1.020 35.174 52.565 -10.862 -99.200 -91.000 TYR 192 0.840 33.246 44.914 -11.190 -99.200 -91.000 HIS 237 0.900 36.061 32.125 -28.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1sA1 SER 1004 HA 0.02 -0.12 -0.06 -0.75 4.49 3.57 1y1sA1 SER 1004 HB2 0.03 -0.07 -0.21 -0.04 3.95 3.66 1y1sA1 SER 1004 HB3 0.02 0.06 -0.22 -0.04 3.93 3.76 1y1sA1 ASP 1005 H 0.02 0.37 0.23 -0.55 8.40 8.47 1y1sA1 ASP 1005 HA 0.03 0.20 0.71 -0.75 4.63 4.81 1y1sA1 ASP 1005 HB2 0.03 0.02 0.05 -0.04 2.71 2.76 1y1sA1 ASP 1005 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 1y1sA1 VAL 1006 H 0.04 0.09 -0.09 -0.55 8.24 7.73 1y1sA1 VAL 1006 HA 0.08 0.28 0.91 -0.75 4.13 4.65 1y1sA1 VAL 1006 HB 0.08 -0.22 0.12 -0.04 2.12 2.05 1y1sA1 VAL 1006 HG13 0.05 0.06 -0.12 -0.04 0.97 0.91 1y1sA1 VAL 1006 HG23 0.04 0.03 -0.04 -0.04 0.95 0.93 1y1sA1 PHE 1007 H 0.22 0.11 0.13 -0.55 8.34 8.24 1y1sA1 PHE 1007 HA -0.07 0.29 0.73 -0.75 4.62 4.82 1y1sA1 PHE 1007 HB2 -0.03 0.06 0.02 -0.04 3.15 3.16 1y1sA1 PHE 1007 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.05 1y1sA1 PHE 1007 HD2 -0.42 0.01 -0.06 -0.04 7.28 6.76 1y1sA1 PHE 1007 HE2 -0.16 -0.01 -0.02 -0.04 7.38 7.15 1y1sA1 PHE 1007 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 1y1sA1 HIS 1008 H 0.16 -0.06 0.03 -0.55 8.41 7.99 1y1sA1 HIS 1008 HA -0.17 0.33 1.03 -0.75 4.63 5.07 1y1sA1 HIS 1008 HB2 -0.14 -0.04 -0.00 -0.04 3.26 3.04 1y1sA1 HIS 1008 HB3 0.19 0.04 -0.08 -0.04 3.20 3.31 1y1sA1 HIS 1008 HD2 0.22 -0.01 -0.04 -0.04 6.97 7.09 1y1sA1 HIS 1008 HE1 0.34 0.03 -0.05 -0.04 7.75 8.03 1y1sA1 LEU 1009 H 0.03 -0.06 -0.02 -0.55 8.37 7.77 1y1sA1 LEU 1009 HA 0.13 0.20 0.41 -0.75 4.35 4.33 1y1sA1 LEU 1009 HB2 -0.00 -0.09 -0.01 -0.04 1.64 1.50 1y1sA1 LEU 1009 HB3 0.03 0.05 -0.18 -0.04 1.64 1.50 1y1sA1 LEU 1009 HG -0.07 0.07 -0.10 -0.04 1.64 1.50 1y1sA1 LEU 1009 HD13 -0.58 -0.00 -0.18 -0.04 0.93 0.13 1y1sA1 LEU 1009 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.68 1y1sA1 GLY 1010 H 0.06 0.03 -0.40 -0.55 8.43 7.58 1y1sA1 GLY 1010 HA2 0.05 0.09 0.15 -0.51 4.01 3.80 1y1sA1 GLY 1010 HA3 0.36 0.10 0.31 -0.51 4.01 4.28 1y1sA1 LEU 1011 H 0.05 -0.01 -0.15 -0.55 8.37 7.71 1y1sA1 LEU 1011 HA 0.03 0.27 0.83 -0.75 4.35 4.73 1y1sA1 LEU 1011 HB2 0.03 -0.07 -0.19 -0.04 1.64 1.37 1y1sA1 LEU 1011 HB3 0.02 0.06 -0.10 -0.04 1.64 1.58 1y1sA1 LEU 1011 HG 0.05 0.11 -0.68 -0.04 1.64 1.08 1y1sA1 LEU 1011 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1y1sA1 LEU 1011 HD23 0.01 0.04 -0.18 -0.04 0.89 0.72 1y1sA1 THR 1012 H 0.01 0.26 0.15 -0.55 8.28 8.15 1y1sA1 THR 1012 HA 0.02 0.10 0.88 -0.75 4.39 4.62 1y1sA1 THR 1012 HB 0.01 0.13 -0.04 -0.04 4.32 4.38 1y1sA1 THR 1012 HG23 0.00 -0.04 0.00 -0.04 1.22 1.14 1y1sA1 LYS 1013 H 0.01 0.21 0.14 -0.55 8.42 8.23 1y1sA1 LYS 1013 HA 0.01 0.18 0.33 -0.75 4.32 4.09 1y1sA1 LYS 1013 HB2 0.01 -0.08 0.12 -0.04 1.87 1.87 1y1sA1 LYS 1013 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 1y1sA1 LYS 1013 HG2 0.01 0.19 0.16 -0.04 1.46 1.78 1y1sA1 LYS 1013 HG3 0.01 -0.10 0.12 -0.04 1.46 1.45 1y1sA1 LYS 1013 HD2 0.01 -0.09 0.04 -0.04 1.69 1.60 1y1sA1 LYS 1013 HD3 0.01 0.07 0.03 -0.04 1.68 1.74 1y1sA1 LYS 1013 HE2 0.02 0.21 0.04 -0.04 2.99 3.22 1y1sA1 LYS 1013 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 1y1sA1 ASN 1014 H 0.00 0.03 -0.30 -0.55 8.53 7.71 1y1sA1 ASN 1014 HA -0.00 0.06 0.37 -0.75 4.76 4.44 1y1sA1 ASN 1014 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1y1sA1 ASN 1014 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 1y1sA1 ASN 1014 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1y1sA1 ASN 1014 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1y1sA1 ASP 1015 H -0.00 0.08 -0.14 -0.55 8.40 7.79 1y1sA1 ASP 1015 HA -0.01 0.02 0.30 -0.75 4.63 4.19 1y1sA1 ASP 1015 HB2 0.00 0.18 0.11 -0.04 2.71 2.97 1y1sA1 ASP 1015 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.61 1y1sA1 LEU 1016 H 0.00 0.35 -0.48 -0.55 8.37 7.70 1y1sA1 LEU 1016 HA 0.00 0.06 0.47 -0.75 4.35 4.12 1y1sA1 LEU 1016 HB2 -0.00 0.22 0.11 -0.04 1.64 1.93 1y1sA1 LEU 1016 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1y1sA1 LEU 1016 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 1y1sA1 LEU 1016 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.65 1y1sA1 LEU 1016 HD23 0.00 0.05 -0.19 -0.04 0.89 0.71 1y1sA1 GLN 1017 H -0.00 0.63 0.02 -0.55 8.47 8.57 1y1sA1 GLN 1017 HA -0.00 -0.00 0.37 -0.75 4.36 3.97 1y1sA1 GLN 1017 HB2 -0.00 0.13 -0.17 -0.04 2.15 2.07 1y1sA1 GLN 1017 HB3 -0.00 -0.06 0.24 -0.04 2.02 2.16 1y1sA1 GLN 1017 HG2 -0.01 0.14 -0.14 -0.04 2.40 2.35 1y1sA1 GLN 1017 HG3 -0.00 -0.04 -0.04 -0.04 2.39 2.26 1y1sA1 GLN 1017 HE21 -0.01 -0.12 0.02 -0.04 6.97 6.82 1y1sA1 GLN 1017 HE22 -0.01 0.40 0.05 -0.04 7.69 8.09 1y1sA1 GLY 1018 H -0.01 0.13 -0.15 -0.55 8.43 7.86 1y1sA1 GLY 1018 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 1y1sA1 GLY 1018 HA3 -0.01 0.07 0.52 -0.51 4.01 4.07 1y1sA1 ALA 1019 H -0.01 0.31 -0.56 -0.55 8.40 7.59 1y1sA1 ALA 1019 HA -0.02 0.13 0.44 -0.75 4.34 4.14 1y1sA1 ALA 1019 HB3 -0.01 -0.05 -0.08 -0.04 1.41 1.23 1y1sA1 GLN 1020 H -0.05 0.05 0.30 -0.55 8.47 8.23 1y1sA1 GLN 1020 HA -0.08 0.25 0.74 -0.75 4.36 4.52 1y1sA1 GLN 1020 HB2 -0.05 0.00 0.09 -0.04 2.15 2.15 1y1sA1 GLN 1020 HB3 -0.07 -0.08 0.19 -0.04 2.02 2.03 1y1sA1 GLN 1020 HG2 -0.03 0.17 -0.18 -0.04 2.40 2.32 1y1sA1 GLN 1020 HG3 -0.03 0.16 -0.18 -0.04 2.39 2.31 1y1sA1 GLN 1020 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.86 1y1sA1 GLN 1020 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1y1sA1 LEU 1021 H -0.07 0.09 0.28 -0.55 8.37 8.11 1y1sA1 LEU 1021 HA -0.21 0.23 1.15 -0.75 4.35 4.76 1y1sA1 LEU 1021 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.56 1y1sA1 LEU 1021 HB3 -0.06 0.00 0.08 -0.04 1.64 1.63 1y1sA1 LEU 1021 HG -0.09 0.04 -0.04 -0.04 1.64 1.51 1y1sA1 LEU 1021 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 1y1sA1 LEU 1021 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.46 1y1sA1 ALA 1022 H -0.20 0.71 0.39 -0.55 8.40 8.76 1y1sA1 ALA 1022 HA -0.02 0.37 0.93 -0.75 4.34 4.87 1y1sA1 ALA 1022 HB3 -0.00 -0.01 -0.13 -0.04 1.41 1.22 1y1sA1 ILE 1023 H 0.03 0.69 0.37 -0.55 8.25 8.79 1y1sA1 ILE 1023 HA 0.04 0.12 0.88 -0.75 4.18 4.46 1y1sA1 ILE 1023 HB 0.02 -0.02 0.18 -0.04 1.89 2.03 1y1sA1 ILE 1023 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.31 1y1sA1 ILE 1023 HG13 0.00 0.05 -0.13 -0.04 1.21 1.09 1y1sA1 ILE 1023 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1y1sA1 ILE 1023 HD13 -0.00 0.00 -0.19 -0.04 0.88 0.65 1y1sA1 VAL 1024 H 0.07 0.75 0.21 -0.55 8.24 8.72 1y1sA1 VAL 1024 HA 0.07 0.43 1.16 -0.75 4.13 5.04 1y1sA1 VAL 1024 HB 0.06 0.01 -0.03 -0.04 2.12 2.12 1y1sA1 VAL 1024 HG13 0.18 0.01 -0.28 -0.04 0.97 0.84 1y1sA1 VAL 1024 HG23 0.07 -0.04 -0.12 -0.04 0.95 0.82 1y1sA1 PRO 1025 HA 0.01 0.27 0.61 -0.51 4.44 4.83 1y1sA1 PRO 1025 HB2 0.00 -0.15 0.03 -0.04 2.28 2.13 1y1sA1 PRO 1025 HB3 -0.00 0.07 0.03 -0.04 2.02 2.08 1y1sA1 PRO 1025 HG2 0.03 -0.06 -0.20 -0.04 2.03 1.76 1y1sA1 PRO 1025 HG3 0.00 0.02 -0.17 -0.04 2.03 1.84 1y1sA1 PRO 1025 HD2 0.05 0.34 -0.07 -0.04 3.68 3.96 1y1sA1 PRO 1025 HD3 0.03 0.17 -0.20 -0.04 3.65 3.60 1y1sA1 GLY 1026 H 0.01 0.15 0.24 -0.55 8.43 8.28 1y1sA1 GLY 1026 HA2 0.03 0.15 0.59 -0.51 4.01 4.26 1y1sA1 GLY 1026 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1y1sA1 ASP 1027 H 0.00 0.08 0.05 -0.55 8.40 7.98 1y1sA1 ASP 1027 HA -0.01 0.22 0.76 -0.75 4.63 4.85 1y1sA1 ASP 1027 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 1y1sA1 ASP 1027 HB3 -0.01 0.00 0.16 -0.04 2.70 2.80 1y1sA1 PRO 1028 HA 0.03 0.12 0.52 -0.51 4.44 4.60 1y1sA1 PRO 1028 HB2 0.02 0.08 -0.01 -0.04 2.28 2.33 1y1sA1 PRO 1028 HB3 0.01 0.19 0.08 -0.04 2.02 2.26 1y1sA1 PRO 1028 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 1y1sA1 PRO 1028 HG3 -0.03 0.09 0.10 -0.04 2.03 2.14 1y1sA1 PRO 1028 HD2 -0.02 0.03 0.32 -0.04 3.68 3.97 1y1sA1 PRO 1028 HD3 -0.02 0.26 0.32 -0.04 3.65 4.17 1y1sA1 GLU 1029 H -0.01 0.08 -0.23 -0.55 8.60 7.89 1y1sA1 GLU 1029 HA -0.02 0.18 0.50 -0.75 4.29 4.19 1y1sA1 GLU 1029 HB2 -0.02 -0.03 -0.01 -0.04 2.09 1.98 1y1sA1 GLU 1029 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 1y1sA1 GLU 1029 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.36 1y1sA1 GLU 1029 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 1y1sA1 ARG 1030 H -0.03 0.24 -0.41 -0.55 8.46 7.70 1y1sA1 ARG 1030 HA -0.07 0.12 0.51 -0.75 4.34 4.15 1y1sA1 ARG 1030 HB2 -0.03 -0.10 0.06 -0.04 1.90 1.78 1y1sA1 ARG 1030 HB3 -0.03 0.13 0.03 -0.04 1.80 1.88 1y1sA1 ARG 1030 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 1y1sA1 ARG 1030 HG3 -0.04 0.03 -0.00 -0.04 1.67 1.61 1y1sA1 ARG 1030 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1y1sA1 ARG 1030 HD3 -0.02 0.06 -0.09 -0.04 3.22 3.13 1y1sA1 VAL 1031 H -0.06 0.21 -0.37 -0.55 8.24 7.47 1y1sA1 VAL 1031 HA -0.08 0.04 0.22 -0.75 4.13 3.56 1y1sA1 VAL 1031 HB -0.05 0.06 0.03 -0.04 2.12 2.12 1y1sA1 VAL 1031 HG13 0.05 0.00 -0.28 -0.04 0.97 0.71 1y1sA1 VAL 1031 HG23 0.05 0.01 0.08 -0.04 0.95 1.04 1y1sA1 GLU 1032 H -0.37 0.19 -0.30 -0.55 8.60 7.57 1y1sA1 GLU 1032 HA -1.54 0.07 0.33 -0.75 4.29 2.40 1y1sA1 GLU 1032 HB2 -0.68 0.01 0.01 -0.04 2.09 1.39 1y1sA1 GLU 1032 HB3 -0.37 0.03 -0.00 -0.04 1.99 1.61 1y1sA1 GLU 1032 HG2 -0.50 0.02 -0.27 -0.04 2.34 1.55 1y1sA1 GLU 1032 HG3 -1.52 0.01 -0.05 -0.04 2.34 0.74 1y1sA1 LYS 1033 H -0.24 0.16 -0.27 -0.55 8.42 7.52 1y1sA1 LYS 1033 HA -0.16 0.05 0.35 -0.75 4.32 3.80 1y1sA1 LYS 1033 HB2 -0.11 0.12 0.12 -0.04 1.87 1.96 1y1sA1 LYS 1033 HB3 -0.08 -0.01 -0.04 -0.04 1.79 1.62 1y1sA1 LYS 1033 HG2 -0.09 0.00 0.01 -0.04 1.46 1.35 1y1sA1 LYS 1033 HG3 -0.12 0.03 0.07 -0.04 1.46 1.40 1y1sA1 LYS 1033 HD2 -0.06 -0.08 0.00 -0.04 1.69 1.51 1y1sA1 LYS 1033 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.57 1y1sA1 LYS 1033 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1y1sA1 LYS 1033 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1y1sA1 ILE 1034 H -0.16 0.48 -0.26 -0.55 8.25 7.77 1y1sA1 ILE 1034 HA -0.07 0.05 0.36 -0.75 4.18 3.77 1y1sA1 ILE 1034 HB -0.09 0.14 0.05 -0.04 1.89 1.96 1y1sA1 ILE 1034 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 1y1sA1 ILE 1034 HG13 -0.07 0.07 -0.05 -0.04 1.21 1.12 1y1sA1 ILE 1034 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1y1sA1 ILE 1034 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.62 1y1sA1 ALA 1035 H -0.22 0.46 -0.11 -0.55 8.40 7.98 1y1sA1 ALA 1035 HA -0.01 0.04 0.29 -0.75 4.34 3.90 1y1sA1 ALA 1035 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.26 1y1sA1 ALA 1036 H -0.19 0.38 -0.49 -0.55 8.40 7.55 1y1sA1 ALA 1036 HA -0.04 0.05 0.41 -0.75 4.34 4.01 1y1sA1 ALA 1036 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 1y1sA1 LEU 1037 H -0.05 0.40 -0.60 -0.55 8.37 7.57 1y1sA1 LEU 1037 HA -0.02 0.08 0.67 -0.75 4.35 4.33 1y1sA1 LEU 1037 HB2 -0.02 0.14 0.03 -0.04 1.64 1.75 1y1sA1 LEU 1037 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.64 1y1sA1 LEU 1037 HG -0.04 0.08 -0.00 -0.04 1.64 1.63 1y1sA1 LEU 1037 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1y1sA1 LEU 1037 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 1y1sA1 MET 1038 H -0.01 0.37 -0.43 -0.55 8.47 7.86 1y1sA1 MET 1038 HA 0.01 0.14 0.87 -0.75 4.52 4.78 1y1sA1 MET 1038 HB2 0.03 0.10 0.01 -0.04 2.15 2.24 1y1sA1 MET 1038 HB3 0.02 0.07 0.08 -0.04 2.03 2.16 1y1sA1 MET 1038 HG2 0.00 0.03 -0.16 -0.04 2.63 2.46 1y1sA1 MET 1038 HG3 -0.00 -0.01 -0.34 -0.04 2.56 2.17 1y1sA1 MET 1038 HE3 0.02 0.01 -0.25 -0.04 2.10 1.84 1y1sA1 ASP 1039 H 0.02 0.73 0.36 -0.55 8.40 8.96 1y1sA1 ASP 1039 HA 0.03 0.19 1.01 -0.75 4.63 5.10 1y1sA1 ASP 1039 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1y1sA1 ASP 1039 HB3 0.02 -0.01 0.03 -0.04 2.70 2.69 1y1sA1 LYS 1040 H 0.04 0.13 0.17 -0.55 8.42 8.21 1y1sA1 LYS 1040 HA 0.05 0.03 0.35 -0.75 4.32 4.00 1y1sA1 LYS 1040 HB2 0.03 0.11 0.11 -0.04 1.87 2.08 1y1sA1 LYS 1040 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 1y1sA1 LYS 1040 HG2 0.02 -0.09 -0.33 -0.04 1.46 1.01 1y1sA1 LYS 1040 HG3 0.02 0.01 -0.07 -0.04 1.46 1.37 1y1sA1 LYS 1040 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1y1sA1 LYS 1040 HD3 0.03 0.01 0.10 -0.04 1.68 1.78 1y1sA1 LYS 1040 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1y1sA1 LYS 1040 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1y1sA1 PRO 1041 HA 0.24 0.25 0.57 -0.51 4.44 4.99 1y1sA1 PRO 1041 HB2 0.45 -0.08 -0.09 -0.04 2.28 2.52 1y1sA1 PRO 1041 HB3 0.28 -0.05 -0.18 -0.04 2.02 2.03 1y1sA1 PRO 1041 HG2 0.07 -0.02 -0.07 -0.04 2.03 1.97 1y1sA1 PRO 1041 HG3 0.08 0.31 -0.18 -0.04 2.03 2.20 1y1sA1 PRO 1041 HD2 0.11 0.03 0.14 -0.04 3.68 3.92 1y1sA1 PRO 1041 HD3 0.07 -0.03 0.00 -0.04 3.65 3.65 1y1sA1 VAL 1042 H 0.22 0.71 0.41 -0.55 8.24 9.04 1y1sA1 VAL 1042 HA -0.26 0.06 0.76 -0.75 4.13 3.93 1y1sA1 VAL 1042 HB -0.05 0.08 -0.14 -0.04 2.12 1.98 1y1sA1 VAL 1042 HG13 -0.06 0.03 0.03 -0.04 0.97 0.93 1y1sA1 VAL 1042 HG23 -0.18 0.02 -0.05 -0.04 0.95 0.70 1y1sA1 LYS 1043 H -1.12 0.13 0.12 -0.55 8.42 7.00 1y1sA1 LYS 1043 HA -2.07 0.04 0.69 -0.75 4.32 2.23 1y1sA1 LYS 1043 HB2 -1.71 -0.04 0.09 -0.04 1.87 0.17 1y1sA1 LYS 1043 HB3 -0.68 0.00 0.13 -0.04 1.79 1.20 1y1sA1 LYS 1043 HG2 -0.38 0.04 -0.32 -0.04 1.46 0.76 1y1sA1 LYS 1043 HG3 -0.58 0.05 0.02 -0.04 1.46 0.90 1y1sA1 LYS 1043 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1y1sA1 LYS 1043 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.44 1y1sA1 LYS 1043 HE2 -0.05 0.00 -0.19 -0.04 2.99 2.71 1y1sA1 LYS 1043 HE3 0.14 0.00 -0.09 -0.04 2.99 3.00 1y1sA1 LEU 1044 H -0.37 0.54 0.50 -0.55 8.37 8.49 1y1sA1 LEU 1044 HA -0.17 0.13 0.78 -0.75 4.35 4.33 1y1sA1 LEU 1044 HB2 -0.06 -0.02 -0.00 -0.04 1.64 1.51 1y1sA1 LEU 1044 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 1y1sA1 LEU 1044 HG -0.09 0.02 -0.08 -0.04 1.64 1.44 1y1sA1 LEU 1044 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 1y1sA1 LEU 1044 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1y1sA1 ALA 1045 H -0.12 0.34 0.35 -0.55 8.40 8.43 1y1sA1 ALA 1045 HA -0.16 0.09 0.52 -0.75 4.34 4.04 1y1sA1 ALA 1045 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.24 1y1sA1 SER 1046 H -0.51 0.24 0.10 -0.55 8.46 7.74 1y1sA1 SER 1046 HA -0.09 0.27 0.77 -0.75 4.49 4.69 1y1sA1 SER 1046 HB2 -0.02 0.03 -0.11 -0.04 3.95 3.80 1y1sA1 SER 1046 HB3 -0.08 -0.03 0.08 -0.04 3.93 3.86 1y1sA1 HIS 1047 H 0.04 0.65 0.12 -0.55 8.41 8.67 1y1sA1 HIS 1047 HA 0.03 0.07 0.79 -0.75 4.63 4.77 1y1sA1 HIS 1047 HB2 0.15 0.18 0.11 -0.04 3.26 3.66 1y1sA1 HIS 1047 HB3 0.04 -0.05 0.04 -0.04 3.20 3.19 1y1sA1 HIS 1047 HD2 0.03 0.04 -0.78 -0.04 6.97 6.22 1y1sA1 HIS 1047 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1y1sA1 ARG 1048 H 0.07 0.14 0.10 -0.55 8.46 8.21 1y1sA1 ARG 1048 HA -0.04 0.04 0.31 -0.75 4.34 3.89 1y1sA1 ARG 1048 HB2 -0.07 0.25 -0.10 -0.04 1.90 1.95 1y1sA1 ARG 1048 HB3 -0.24 -0.19 0.24 -0.04 1.80 1.56 1y1sA1 ARG 1048 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.67 1y1sA1 ARG 1048 HG3 0.05 0.01 -0.05 -0.04 1.67 1.64 1y1sA1 ARG 1048 HD2 0.25 0.07 -0.06 -0.04 3.22 3.44 1y1sA1 ARG 1048 HD3 0.10 -0.04 -0.00 -0.04 3.22 3.23 1y1sA1 GLU 1049 H -0.50 0.13 0.13 -0.55 8.60 7.82 1y1sA1 GLU 1049 HA -0.14 0.11 0.52 -0.75 4.29 4.02 1y1sA1 GLU 1049 HB2 -0.18 -0.07 0.17 -0.04 2.09 1.97 1y1sA1 GLU 1049 HB3 -0.20 -0.03 0.11 -0.04 1.99 1.83 1y1sA1 GLU 1049 HG2 -1.22 0.12 -0.22 -0.04 2.34 0.98 1y1sA1 GLU 1049 HG3 -0.31 0.03 -0.10 -0.04 2.34 1.91 1y1sA1 PHE 1050 H -0.16 0.53 -0.65 -0.55 8.34 7.50 1y1sA1 PHE 1050 HA 0.04 0.20 0.75 -0.75 4.62 4.85 1y1sA1 PHE 1050 HB2 0.08 0.14 0.15 -0.04 3.15 3.48 1y1sA1 PHE 1050 HB3 0.06 0.00 -0.06 -0.04 3.06 3.02 1y1sA1 PHE 1050 HD2 0.07 0.24 -0.19 -0.04 7.28 7.37 1y1sA1 PHE 1050 HE2 0.02 0.09 -0.07 -0.04 7.38 7.38 1y1sA1 PHE 1050 HZ -0.08 -0.04 0.01 -0.04 7.32 7.17 1y1sA1 THR 1051 H 0.13 0.15 0.12 -0.55 8.28 8.14 1y1sA1 THR 1051 HA 0.08 0.29 1.06 -0.75 4.39 5.06 1y1sA1 THR 1051 HB 0.11 -0.12 0.24 -0.04 4.32 4.50 1y1sA1 THR 1051 HG23 0.26 0.02 -0.09 -0.04 1.22 1.37 1y1sA1 SER 1052 H 0.09 0.66 0.38 -0.55 8.46 9.04 1y1sA1 SER 1052 HA 0.19 0.39 1.32 -0.75 4.49 5.64 1y1sA1 SER 1052 HB2 0.08 0.05 -0.00 -0.04 3.95 4.04 1y1sA1 SER 1052 HB3 0.09 -0.04 -0.10 -0.04 3.93 3.84 1y1sA1 TRP 1053 H 0.28 0.73 0.47 -0.55 7.97 8.91 1y1sA1 TRP 1053 HA -0.00 0.08 1.09 -0.75 4.62 5.03 1y1sA1 TRP 1053 HB2 0.00 -0.01 0.01 -0.04 3.23 3.19 1y1sA1 TRP 1053 HB3 -0.00 0.07 -0.08 -0.04 3.23 3.18 1y1sA1 TRP 1053 HD1 -0.00 -0.05 -0.51 -0.04 7.22 6.61 1y1sA1 TRP 1053 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 1y1sA1 TRP 1053 HE3 -0.00 0.06 -0.25 -0.04 7.59 7.35 1y1sA1 TRP 1053 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1y1sA1 TRP 1053 HZ3 -0.00 0.14 -0.32 -0.04 7.13 6.90 1y1sA1 TRP 1053 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.09 1y1sA1 ARG 1054 H 0.09 0.77 0.46 -0.55 8.46 9.22 1y1sA1 ARG 1054 HA 0.09 0.25 1.14 -0.75 4.34 5.07 1y1sA1 ARG 1054 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 1y1sA1 ARG 1054 HB3 0.01 -0.02 0.15 -0.04 1.80 1.89 1y1sA1 ARG 1054 HG2 0.03 0.02 -0.07 -0.04 1.67 1.61 1y1sA1 ARG 1054 HG3 0.03 0.00 0.10 -0.04 1.67 1.77 1y1sA1 ARG 1054 HD2 0.00 -0.05 -0.09 -0.04 3.22 3.04 1y1sA1 ARG 1054 HD3 0.00 0.13 0.08 -0.04 3.22 3.39 1y1sA1 ALA 1055 H 0.07 0.60 0.40 -0.55 8.40 8.92 1y1sA1 ALA 1055 HA 0.08 0.33 0.44 -0.75 4.34 4.44 1y1sA1 ALA 1055 HB3 0.09 -0.04 -0.13 -0.04 1.41 1.29 1y1sA1 GLU 1056 H 0.04 0.64 0.29 -0.55 8.60 9.03 1y1sA1 GLU 1056 HA 0.02 0.38 1.01 -0.75 4.29 4.94 1y1sA1 GLU 1056 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1y1sA1 GLU 1056 HB3 0.01 -0.19 -0.14 -0.04 1.99 1.62 1y1sA1 GLU 1056 HG2 0.01 0.07 -0.26 -0.04 2.34 2.11 1y1sA1 GLU 1056 HG3 0.02 0.05 -0.29 -0.04 2.34 2.08 1y1sA1 LEU 1057 H 0.01 0.83 0.14 -0.55 8.37 8.80 1y1sA1 LEU 1057 HA 0.00 0.11 0.91 -0.75 4.35 4.62 1y1sA1 LEU 1057 HB2 0.00 -0.00 -0.17 -0.04 1.64 1.43 1y1sA1 LEU 1057 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1y1sA1 LEU 1057 HG -0.00 -0.01 -0.16 -0.04 1.64 1.43 1y1sA1 LEU 1057 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1y1sA1 LEU 1057 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.67 1y1sA1 ASP 1058 H 0.00 0.19 0.06 -0.55 8.40 8.11 1y1sA1 ASP 1058 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1y1sA1 ASP 1058 HB2 -0.00 0.21 -0.09 -0.04 2.71 2.78 1y1sA1 ASP 1058 HB3 -0.00 0.01 0.24 -0.04 2.70 2.90 1y1sA1 GLY 1059 H 0.00 0.03 -0.32 -0.55 8.43 7.60 1y1sA1 GLY 1059 HA2 0.00 -0.02 0.25 -0.51 4.01 3.72 1y1sA1 GLY 1059 HA3 0.00 0.14 0.51 -0.51 4.01 4.15 1y1sA1 LYS 1060 H -0.00 0.44 -0.52 -0.55 8.42 7.79 1y1sA1 LYS 1060 HA -0.00 0.15 0.79 -0.75 4.32 4.50 1y1sA1 LYS 1060 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 1y1sA1 LYS 1060 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 1y1sA1 LYS 1060 HG2 -0.01 0.12 -0.01 -0.04 1.46 1.53 1y1sA1 LYS 1060 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1y1sA1 LYS 1060 HD2 -0.00 -0.01 -0.33 -0.04 1.69 1.30 1y1sA1 LYS 1060 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1y1sA1 LYS 1060 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 1y1sA1 LYS 1060 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1y1sA1 ALA 1061 H -0.00 0.17 0.17 -0.55 8.40 8.19 1y1sA1 ALA 1061 HA 0.01 0.17 0.63 -0.75 4.34 4.40 1y1sA1 ALA 1061 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1y1sA1 VAL 1062 H 0.02 0.67 0.42 -0.55 8.24 8.80 1y1sA1 VAL 1062 HA -0.01 0.11 0.96 -0.75 4.13 4.44 1y1sA1 VAL 1062 HB 0.01 -0.03 -0.10 -0.04 2.12 1.96 1y1sA1 VAL 1062 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1y1sA1 VAL 1062 HG23 -0.01 0.00 -0.31 -0.04 0.95 0.60 1y1sA1 ILE 1063 H -0.00 0.50 0.33 -0.55 8.25 8.53 1y1sA1 ILE 1063 HA 0.06 0.28 1.07 -0.75 4.18 4.84 1y1sA1 ILE 1063 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1y1sA1 ILE 1063 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 1y1sA1 ILE 1063 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.04 1y1sA1 ILE 1063 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 1y1sA1 ILE 1063 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1y1sA1 VAL 1064 H 0.11 0.66 0.35 -0.55 8.24 8.82 1y1sA1 VAL 1064 HA 0.06 0.21 1.00 -0.75 4.13 4.64 1y1sA1 VAL 1064 HB 0.12 -0.06 0.17 -0.04 2.12 2.30 1y1sA1 VAL 1064 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1y1sA1 VAL 1064 HG23 0.04 0.00 -0.27 -0.04 0.95 0.68 1y1sA1 CYS 1065 H 0.09 0.50 0.20 -0.55 8.50 8.73 1y1sA1 CYS 1065 HA 0.13 0.30 1.14 -0.75 4.58 5.39 1y1sA1 CYS 1065 HB2 0.09 -0.05 -0.20 -0.04 2.97 2.77 1y1sA1 CYS 1065 HB3 0.10 -0.04 -0.04 -0.04 2.97 2.96 1y1sA1 SER 1066 H 0.13 0.50 0.29 -0.55 8.46 8.83 1y1sA1 SER 1066 HA 0.07 0.29 0.43 -0.75 4.49 4.53 1y1sA1 SER 1066 HB2 0.06 -0.04 -0.10 -0.04 3.95 3.83 1y1sA1 SER 1066 HB3 0.05 -0.06 -0.09 -0.04 3.93 3.79 1y1sA1 THR 1067 H 0.08 0.15 0.27 -0.55 8.28 8.23 1y1sA1 THR 1067 HA 0.30 0.19 0.88 -0.75 4.39 5.01 1y1sA1 THR 1067 HB 0.09 -0.13 -0.02 -0.04 4.32 4.21 1y1sA1 THR 1067 HG23 0.06 0.04 -0.23 -0.04 1.22 1.05 1y1sA1 GLY 1068 H 0.03 0.14 0.22 -0.55 8.43 8.28 1y1sA1 GLY 1068 HA2 -0.04 0.03 0.48 -0.51 4.01 3.97 1y1sA1 GLY 1068 HA3 -0.07 0.05 0.57 -0.51 4.01 4.05 1y1sA1 ILE 1069 H -0.03 0.08 0.18 -0.55 8.25 7.93 1y1sA1 ILE 1069 HA 0.01 0.05 0.61 -0.75 4.18 4.09 1y1sA1 ILE 1069 HB -0.01 0.01 0.14 -0.04 1.89 1.99 1y1sA1 ILE 1069 HG12 -0.00 -0.02 -0.00 -0.04 1.49 1.42 1y1sA1 ILE 1069 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.14 1y1sA1 ILE 1069 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1y1sA1 ILE 1069 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1y1sA1 GLY 1070 H 0.01 0.07 0.10 -0.55 8.43 8.06 1y1sA1 GLY 1070 HA2 0.01 0.14 0.49 -0.51 4.01 4.14 1y1sA1 GLY 1070 HA3 0.01 0.15 0.76 -0.51 4.01 4.42 1y1sA1 GLY 1071 H -0.00 0.11 0.23 -0.55 8.43 8.22 1y1sA1 GLY 1071 HA2 -0.00 0.09 0.48 -0.51 4.01 4.07 1y1sA1 GLY 1071 HA3 -0.00 -0.11 0.36 -0.51 4.01 3.74 1y1sA1 PRO 1072 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1y1sA1 PRO 1072 HB2 0.02 0.04 0.09 -0.04 2.28 2.39 1y1sA1 PRO 1072 HB3 0.02 0.11 0.06 -0.04 2.02 2.16 1y1sA1 PRO 1072 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 1y1sA1 PRO 1072 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1y1sA1 PRO 1072 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 1y1sA1 PRO 1072 HD3 -0.01 -0.09 0.23 -0.04 3.65 3.73 1y1sA1 SER 1073 H 0.04 0.19 -0.21 -0.55 8.46 7.93 1y1sA1 SER 1073 HA 0.18 0.00 0.36 -0.75 4.49 4.28 1y1sA1 SER 1073 HB2 0.05 0.11 -0.09 -0.04 3.95 3.98 1y1sA1 SER 1073 HB3 0.12 0.23 0.08 -0.04 3.93 4.32 1y1sA1 THR 1074 H 0.05 0.26 -0.34 -0.55 8.28 7.69 1y1sA1 THR 1074 HA 0.04 0.07 0.38 -0.75 4.39 4.13 1y1sA1 THR 1074 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1y1sA1 THR 1074 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.98 1y1sA1 SER 1075 H 0.02 0.60 -0.21 -0.55 8.46 8.32 1y1sA1 SER 1075 HA -0.05 0.01 0.28 -0.75 4.49 3.98 1y1sA1 SER 1075 HB2 0.30 -0.00 0.01 -0.04 3.95 4.21 1y1sA1 SER 1075 HB3 0.10 0.05 0.10 -0.04 3.93 4.14 1y1sA1 ILE 1076 H 0.00 0.36 -0.30 -0.55 8.25 7.76 1y1sA1 ILE 1076 HA -0.06 0.04 0.45 -0.75 4.18 3.85 1y1sA1 ILE 1076 HB -0.08 0.16 0.16 -0.04 1.89 2.09 1y1sA1 ILE 1076 HG12 -0.14 -0.03 0.00 -0.04 1.49 1.29 1y1sA1 ILE 1076 HG13 -0.03 0.14 0.05 -0.04 1.21 1.33 1y1sA1 ILE 1076 HG23 -0.50 -0.02 -0.15 -0.04 0.93 0.22 1y1sA1 ILE 1076 HD13 -0.26 -0.02 -0.04 -0.04 0.88 0.52 1y1sA1 ALA 1077 H -0.14 0.53 -0.02 -0.55 8.40 8.22 1y1sA1 ALA 1077 HA -0.32 -0.05 0.30 -0.75 4.34 3.51 1y1sA1 ALA 1077 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 1y1sA1 VAL 1078 H -0.15 0.56 -0.19 -0.55 8.24 7.91 1y1sA1 VAL 1078 HA -0.25 0.03 0.28 -0.75 4.13 3.43 1y1sA1 VAL 1078 HB -0.31 0.05 -0.02 -0.04 2.12 1.80 1y1sA1 VAL 1078 HG13 -1.04 0.01 -0.22 -0.04 0.97 -0.32 1y1sA1 VAL 1078 HG23 -0.39 0.01 -0.06 -0.04 0.95 0.47 1y1sA1 GLU 1079 H -0.09 0.48 -0.23 -0.55 8.60 8.21 1y1sA1 GLU 1079 HA -0.02 0.08 0.39 -0.75 4.29 4.00 1y1sA1 GLU 1079 HB2 0.06 0.02 0.12 -0.04 2.09 2.25 1y1sA1 GLU 1079 HB3 0.01 0.07 0.25 -0.04 1.99 2.28 1y1sA1 GLU 1079 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 1y1sA1 GLU 1079 HG3 0.04 -0.05 -0.29 -0.04 2.34 2.00 1y1sA1 GLU 1080 H -0.03 0.73 -0.04 -0.55 8.60 8.70 1y1sA1 GLU 1080 HA 0.04 0.05 0.44 -0.75 4.29 4.06 1y1sA1 GLU 1080 HB2 -0.06 0.12 0.07 -0.04 2.09 2.18 1y1sA1 GLU 1080 HB3 0.02 -0.14 0.03 -0.04 1.99 1.86 1y1sA1 GLU 1080 HG2 0.08 0.02 0.05 -0.04 2.34 2.45 1y1sA1 GLU 1080 HG3 0.00 0.25 0.11 -0.04 2.34 2.67 1y1sA1 LEU 1081 H 0.03 0.79 -0.12 -0.55 8.37 8.52 1y1sA1 LEU 1081 HA 0.06 -0.03 0.34 -0.75 4.35 3.97 1y1sA1 LEU 1081 HB2 0.30 0.10 0.02 -0.04 1.64 2.02 1y1sA1 LEU 1081 HB3 0.21 -0.06 -0.12 -0.04 1.64 1.63 1y1sA1 LEU 1081 HG 0.04 0.10 -0.02 -0.04 1.64 1.72 1y1sA1 LEU 1081 HD13 0.17 -0.02 -0.25 -0.04 0.93 0.79 1y1sA1 LEU 1081 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 1y1sA1 ALA 1082 H 0.14 0.52 -0.39 -0.55 8.40 8.11 1y1sA1 ALA 1082 HA 0.17 0.20 0.37 -0.75 4.34 4.33 1y1sA1 ALA 1082 HB3 0.14 0.04 0.08 -0.04 1.41 1.64 1y1sA1 GLN 1083 H 0.06 0.36 -0.17 -0.55 8.47 8.17 1y1sA1 GLN 1083 HA 0.04 0.04 0.42 -0.75 4.36 4.10 1y1sA1 GLN 1083 HB2 0.04 0.07 0.19 -0.04 2.15 2.41 1y1sA1 GLN 1083 HB3 0.04 -0.05 0.00 -0.04 2.02 1.97 1y1sA1 GLN 1083 HG2 0.04 -0.01 0.05 -0.04 2.40 2.43 1y1sA1 GLN 1083 HG3 0.04 0.15 0.03 -0.04 2.39 2.58 1y1sA1 GLN 1083 HE21 0.05 -0.08 -0.02 -0.04 6.97 6.88 1y1sA1 GLN 1083 HE22 0.05 0.05 -0.09 -0.04 7.69 7.65 1y1sA1 LEU 1084 H 0.05 0.32 -0.50 -0.55 8.37 7.70 1y1sA1 LEU 1084 HA 0.02 -0.04 0.38 -0.75 4.35 3.96 1y1sA1 LEU 1084 HB2 0.03 0.18 0.07 -0.04 1.64 1.88 1y1sA1 LEU 1084 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.47 1y1sA1 LEU 1084 HG 0.03 0.16 -0.08 -0.04 1.64 1.71 1y1sA1 LEU 1084 HD13 0.03 -0.05 -0.23 -0.04 0.93 0.64 1y1sA1 LEU 1084 HD23 0.02 -0.01 -0.30 -0.04 0.89 0.56 1y1sA1 GLY 1085 H 0.03 0.38 -0.46 -0.55 8.43 7.83 1y1sA1 GLY 1085 HA2 0.01 -0.00 0.25 -0.51 4.01 3.76 1y1sA1 GLY 1085 HA3 -0.00 0.13 0.88 -0.51 4.01 4.50 1y1sA1 ILE 1086 H -0.00 0.28 -0.03 -0.55 8.25 7.94 1y1sA1 ILE 1086 HA -0.14 0.02 0.28 -0.75 4.18 3.59 1y1sA1 ILE 1086 HB -0.04 -0.05 -0.39 -0.04 1.89 1.37 1y1sA1 ILE 1086 HG12 -0.02 0.10 -0.14 -0.04 1.49 1.39 1y1sA1 ILE 1086 HG13 -0.02 -0.11 -0.23 -0.04 1.21 0.81 1y1sA1 ILE 1086 HG23 -0.88 -0.03 -0.34 -0.04 0.93 -0.36 1y1sA1 ILE 1086 HD13 -0.09 0.01 -0.49 -0.04 0.88 0.27 1y1sA1 ARG 1087 H -0.25 0.64 0.45 -0.55 8.46 8.75 1y1sA1 ARG 1087 HA -0.04 0.19 0.95 -0.75 4.34 4.68 1y1sA1 ARG 1087 HB2 -0.08 0.01 0.15 -0.04 1.90 1.94 1y1sA1 ARG 1087 HB3 -0.03 -0.07 0.17 -0.04 1.80 1.83 1y1sA1 ARG 1087 HG2 -0.04 0.23 -0.08 -0.04 1.67 1.74 1y1sA1 ARG 1087 HG3 -0.02 -0.08 0.04 -0.04 1.67 1.57 1y1sA1 ARG 1087 HD2 0.00 -0.07 -0.00 -0.04 3.22 3.11 1y1sA1 ARG 1087 HD3 0.01 -0.05 0.07 -0.04 3.22 3.21 1y1sA1 THR 1088 H -0.39 0.39 0.43 -0.55 8.28 8.17 1y1sA1 THR 1088 HA -0.10 0.25 1.17 -0.75 4.39 4.96 1y1sA1 THR 1088 HB -0.14 -0.05 0.16 -0.04 4.32 4.25 1y1sA1 THR 1088 HG23 -0.04 -0.03 -0.17 -0.04 1.22 0.94 1y1sA1 PHE 1089 H 0.15 0.76 0.34 -0.55 8.34 9.04 1y1sA1 PHE 1089 HA -0.01 0.35 1.17 -0.75 4.62 5.38 1y1sA1 PHE 1089 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.14 1y1sA1 PHE 1089 HB3 -0.02 -0.04 -0.06 -0.04 3.06 2.91 1y1sA1 PHE 1089 HD2 -0.02 0.09 -0.16 -0.04 7.28 7.15 1y1sA1 PHE 1089 HE2 -0.02 0.02 -0.23 -0.04 7.38 7.11 1y1sA1 PHE 1089 HZ -0.02 0.11 -0.24 -0.04 7.32 7.13 1y1sA1 LEU 1090 H 0.09 0.80 0.41 -0.55 8.37 9.12 1y1sA1 LEU 1090 HA 0.05 0.07 1.01 -0.75 4.35 4.72 1y1sA1 LEU 1090 HB2 0.02 0.03 0.10 -0.04 1.64 1.74 1y1sA1 LEU 1090 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 1y1sA1 LEU 1090 HG -0.00 0.01 -0.32 -0.04 1.64 1.29 1y1sA1 LEU 1090 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 1y1sA1 LEU 1090 HD23 0.00 0.01 -0.11 -0.04 0.89 0.76 1y1sA1 ARG 1091 H 0.03 0.77 0.25 -0.55 8.46 8.97 1y1sA1 ARG 1091 HA 0.03 0.21 0.69 -0.75 4.34 4.52 1y1sA1 ARG 1091 HB2 0.02 0.10 0.13 -0.04 1.90 2.11 1y1sA1 ARG 1091 HB3 0.00 -0.16 0.17 -0.04 1.80 1.77 1y1sA1 ARG 1091 HG2 0.01 0.15 -0.03 -0.04 1.67 1.76 1y1sA1 ARG 1091 HG3 -0.00 -0.16 -0.14 -0.04 1.67 1.32 1y1sA1 ARG 1091 HD2 0.01 0.06 -0.42 -0.04 3.22 2.82 1y1sA1 ARG 1091 HD3 0.01 0.15 -0.08 -0.04 3.22 3.26 1y1sA1 ILE 1092 H 0.01 0.26 -0.06 -0.55 8.25 7.91 1y1sA1 ILE 1092 HA -0.01 0.38 0.93 -0.75 4.18 4.73 1y1sA1 ILE 1092 HB -0.00 0.02 -0.14 -0.04 1.89 1.72 1y1sA1 ILE 1092 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.31 1y1sA1 ILE 1092 HG13 -0.01 0.05 -0.26 -0.04 1.21 0.96 1y1sA1 ILE 1092 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1y1sA1 ILE 1092 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.42 1y1sA1 GLY 1093 H -0.01 0.61 0.38 -0.55 8.43 8.87 1y1sA1 GLY 1093 HA2 0.00 0.08 0.84 -0.51 4.01 4.42 1y1sA1 GLY 1093 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 1y1sA1 THR 1094 H 0.01 0.11 0.24 -0.55 8.28 8.09 1y1sA1 THR 1094 HA 0.00 0.22 0.99 -0.75 4.39 4.85 1y1sA1 THR 1094 HB 0.02 0.06 0.15 -0.04 4.32 4.51 1y1sA1 THR 1094 HG23 0.01 0.00 -0.04 -0.04 1.22 1.14 1y1sA1 THR 1095 H 0.00 0.46 0.33 -0.55 8.28 8.53 1y1sA1 THR 1095 HA 0.00 0.15 0.74 -0.75 4.39 4.53 1y1sA1 THR 1095 HB -0.01 0.01 -0.31 -0.04 4.32 3.97 1y1sA1 THR 1095 HG23 -0.02 -0.02 -0.46 -0.04 1.22 0.67 1y1sA1 GLY 1096 H 0.01 0.48 0.27 -0.55 8.43 8.65 1y1sA1 GLY 1096 HA2 -0.00 0.20 1.05 -0.51 4.01 4.75 1y1sA1 GLY 1096 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1y1sA1 ALA 1097 H -0.02 0.46 0.31 -0.55 8.40 8.60 1y1sA1 ALA 1097 HA -0.07 0.12 0.67 -0.75 4.34 4.31 1y1sA1 ALA 1097 HB3 -0.08 -0.00 0.11 -0.04 1.41 1.40 1y1sA1 ILE 1098 H -0.08 0.53 0.25 -0.55 8.25 8.40 1y1sA1 ILE 1098 HA 0.01 0.12 0.99 -0.75 4.18 4.54 1y1sA1 ILE 1098 HB 0.01 -0.00 0.04 -0.04 1.89 1.90 1y1sA1 ILE 1098 HG12 -0.13 -0.07 -0.49 -0.04 1.49 0.76 1y1sA1 ILE 1098 HG13 -0.04 0.10 -0.37 -0.04 1.21 0.86 1y1sA1 ILE 1098 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1y1sA1 ILE 1098 HD13 -0.15 0.01 -0.24 -0.04 0.88 0.46 1y1sA1 GLN 1099 H -0.09 0.09 0.14 -0.55 8.47 8.07 1y1sA1 GLN 1099 HA 0.04 0.25 0.77 -0.75 4.36 4.66 1y1sA1 GLN 1099 HB2 -0.26 -0.07 0.13 -0.04 2.15 1.91 1y1sA1 GLN 1099 HB3 0.21 -0.06 0.03 -0.04 2.02 2.16 1y1sA1 GLN 1099 HG2 -0.02 0.00 0.00 -0.04 2.40 2.34 1y1sA1 GLN 1099 HG3 0.13 0.01 -0.05 -0.04 2.39 2.44 1y1sA1 GLN 1099 HE21 0.05 0.24 0.08 -0.04 6.97 7.30 1y1sA1 GLN 1099 HE22 0.03 0.29 -0.50 -0.04 7.69 7.46 1y1sA1 PRO 1100 HA 0.01 0.07 0.32 -0.51 4.44 4.34 1y1sA1 PRO 1100 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1y1sA1 PRO 1100 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1y1sA1 PRO 1100 HG2 0.04 0.05 0.07 -0.04 2.03 2.14 1y1sA1 PRO 1100 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 1y1sA1 PRO 1100 HD2 0.10 0.08 0.20 -0.04 3.68 4.02 1y1sA1 PRO 1100 HD3 0.05 0.26 0.26 -0.04 3.65 4.18 1y1sA1 HIS 1101 H 0.30 0.08 -0.28 -0.55 8.41 7.97 1y1sA1 HIS 1101 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1y1sA1 HIS 1101 HB2 -0.00 0.02 0.08 -0.04 3.26 3.32 1y1sA1 HIS 1101 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 1y1sA1 HIS 1101 HD2 0.04 0.00 -0.09 -0.04 6.97 6.88 1y1sA1 HIS 1101 HE1 -0.06 0.06 -0.03 -0.04 7.75 7.67 1y1sA1 ILE 1102 H -0.33 0.34 -0.44 -0.55 8.25 7.27 1y1sA1 ILE 1102 HA -0.40 0.12 0.77 -0.75 4.18 3.91 1y1sA1 ILE 1102 HB -0.29 -0.02 0.13 -0.04 1.89 1.67 1y1sA1 ILE 1102 HG12 -1.34 0.06 -0.12 -0.04 1.49 0.04 1y1sA1 ILE 1102 HG13 -1.05 -0.10 -0.07 -0.04 1.21 -0.05 1y1sA1 ILE 1102 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.55 1y1sA1 ILE 1102 HD13 -0.32 0.00 0.02 -0.04 0.88 0.54 1y1sA1 ASN 1103 H -0.03 0.15 0.10 -0.55 8.53 8.21 1y1sA1 ASN 1103 HA -0.03 0.16 0.66 -0.75 4.76 4.80 1y1sA1 ASN 1103 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 1y1sA1 ASN 1103 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1y1sA1 ASN 1103 HD21 0.01 0.05 -0.13 -0.04 7.03 6.91 1y1sA1 ASN 1103 HD22 -0.01 0.03 -0.24 -0.04 7.74 7.47 1y1sA1 VAL 1104 H -0.00 0.10 0.11 -0.55 8.24 7.89 1y1sA1 VAL 1104 HA -0.00 0.11 0.37 -0.75 4.13 3.86 1y1sA1 VAL 1104 HB 0.01 -0.04 0.08 -0.04 2.12 2.14 1y1sA1 VAL 1104 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1y1sA1 VAL 1104 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1y1sA1 GLY 1105 H 0.01 0.62 0.33 -0.55 8.43 8.84 1y1sA1 GLY 1105 HA2 0.05 -0.08 0.38 -0.51 4.01 3.85 1y1sA1 GLY 1105 HA3 0.06 0.12 0.70 -0.51 4.01 4.37 1y1sA1 ASP 1106 H 0.01 0.36 -0.19 -0.55 8.40 8.03 1y1sA1 ASP 1106 HA -0.00 0.10 0.56 -0.75 4.63 4.53 1y1sA1 ASP 1106 HB2 0.01 0.00 0.07 -0.04 2.71 2.76 1y1sA1 ASP 1106 HB3 0.12 0.04 0.02 -0.04 2.70 2.84 1y1sA1 VAL 1107 H -0.06 0.70 0.38 -0.55 8.24 8.71 1y1sA1 VAL 1107 HA -0.08 0.19 0.95 -0.75 4.13 4.43 1y1sA1 VAL 1107 HB -0.13 -0.00 0.04 -0.04 2.12 1.98 1y1sA1 VAL 1107 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.66 1y1sA1 VAL 1107 HG23 -0.37 0.02 -0.13 -0.04 0.95 0.43 1y1sA1 LEU 1108 H -0.03 0.63 0.32 -0.55 8.37 8.74 1y1sA1 LEU 1108 HA 0.01 0.31 1.19 -0.75 4.35 5.11 1y1sA1 LEU 1108 HB2 -0.02 -0.11 -0.02 -0.04 1.64 1.44 1y1sA1 LEU 1108 HB3 -0.01 0.06 -0.11 -0.04 1.64 1.54 1y1sA1 LEU 1108 HG -0.02 -0.00 -0.32 -0.04 1.64 1.26 1y1sA1 LEU 1108 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.57 1y1sA1 LEU 1108 HD23 0.04 0.06 -0.23 -0.04 0.89 0.72 1y1sA1 VAL 1109 H -0.01 0.57 0.33 -0.55 8.24 8.58 1y1sA1 VAL 1109 HA -0.02 0.25 1.01 -0.75 4.13 4.61 1y1sA1 VAL 1109 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 1y1sA1 VAL 1109 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1y1sA1 VAL 1109 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 1y1sA1 THR 1110 H -0.02 0.69 0.34 -0.55 8.28 8.74 1y1sA1 THR 1110 HA -0.02 0.37 1.09 -0.75 4.39 5.08 1y1sA1 THR 1110 HB -0.02 -0.05 0.02 -0.04 4.32 4.22 1y1sA1 THR 1110 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.88 1y1sA1 THR 1111 H -0.01 0.40 0.21 -0.55 8.28 8.34 1y1sA1 THR 1111 HA 0.01 0.13 0.66 -0.75 4.39 4.44 1y1sA1 THR 1111 HB 0.02 0.03 0.01 -0.04 4.32 4.34 1y1sA1 THR 1111 HG23 0.01 0.02 -0.07 -0.04 1.22 1.13 1y1sA1 ALA 1112 H -0.01 0.22 0.14 -0.55 8.40 8.20 1y1sA1 ALA 1112 HA -0.00 0.31 0.64 -0.75 4.34 4.53 1y1sA1 ALA 1112 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 1y1sA1 SER 1113 H -0.02 0.56 0.23 -0.55 8.46 8.68 1y1sA1 SER 1113 HA -0.09 0.09 1.19 -0.75 4.49 4.93 1y1sA1 SER 1113 HB2 -0.04 -0.04 -0.11 -0.04 3.95 3.72 1y1sA1 SER 1113 HB3 -0.08 -0.01 0.01 -0.04 3.93 3.81 1y1sA1 VAL 1114 H -0.20 0.74 0.48 -0.55 8.24 8.71 1y1sA1 VAL 1114 HA -0.15 0.17 0.64 -0.75 4.13 4.04 1y1sA1 VAL 1114 HB -0.54 -0.19 0.21 -0.04 2.12 1.56 1y1sA1 VAL 1114 HG13 -0.66 0.03 -0.10 -0.04 0.97 0.19 1y1sA1 VAL 1114 HG23 -0.51 0.04 -0.07 -0.04 0.95 0.37 1y1sA1 ARG 1115 H -0.03 0.29 0.14 -0.55 8.46 8.30 1y1sA1 ARG 1115 HA -0.01 -0.05 0.70 -0.75 4.34 4.22 1y1sA1 ARG 1115 HB2 0.04 0.11 0.23 -0.04 1.90 2.24 1y1sA1 ARG 1115 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 1y1sA1 ARG 1115 HG2 0.03 -0.13 -0.05 -0.04 1.67 1.48 1y1sA1 ARG 1115 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 1y1sA1 ARG 1115 HD2 0.09 0.06 -0.04 -0.04 3.22 3.30 1y1sA1 ARG 1115 HD3 0.07 0.16 0.07 -0.04 3.22 3.48 1y1sA1 LEU 1116 H -0.00 0.48 0.30 -0.55 8.37 8.60 1y1sA1 LEU 1116 HA 0.16 0.22 0.80 -0.75 4.35 4.76 1y1sA1 LEU 1116 HB2 0.04 0.10 -0.16 -0.04 1.64 1.58 1y1sA1 LEU 1116 HB3 0.22 -0.09 0.20 -0.04 1.64 1.93 1y1sA1 LEU 1116 HG -0.10 -0.05 -0.36 -0.04 1.64 1.09 1y1sA1 LEU 1116 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 1y1sA1 LEU 1116 HD23 0.40 0.05 -0.09 -0.04 0.89 1.21 1y1sA1 ASP 1117 H 0.04 0.05 -0.23 -0.55 8.40 7.72 1y1sA1 ASP 1117 HA 0.04 0.13 0.84 -0.75 4.63 4.88 1y1sA1 ASP 1117 HB2 0.00 -0.19 0.15 -0.04 2.71 2.63 1y1sA1 ASP 1117 HB3 0.01 0.09 -0.08 -0.04 2.70 2.67 1y1sA1 GLY 1118 H -0.01 -0.03 0.20 -0.55 8.43 8.05 1y1sA1 GLY 1118 HA2 0.03 0.32 0.90 -0.51 4.01 4.74 1y1sA1 GLY 1118 HA3 -0.01 0.11 0.27 -0.51 4.01 3.87 1y1sA1 ALA 1119 H -0.06 -0.11 0.13 -0.55 8.40 7.81 1y1sA1 ALA 1119 HA -0.51 0.22 0.40 -0.75 4.34 3.69 1y1sA1 ALA 1119 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.33 1y1sA1 SER 1120 H 0.03 -0.07 -0.27 -0.55 8.46 7.60 1y1sA1 SER 1120 HA 0.18 0.15 0.30 -0.75 4.49 4.37 1y1sA1 SER 1120 HB2 0.07 0.21 -0.12 -0.04 3.95 4.07 1y1sA1 SER 1120 HB3 0.05 -0.08 -0.25 -0.04 3.93 3.61 1y1sA1 LEU 1121 H 0.07 0.04 -0.51 -0.55 8.37 7.43 1y1sA1 LEU 1121 HA 0.08 0.42 0.31 -0.75 4.35 4.40 1y1sA1 LEU 1121 HB2 0.15 0.17 0.02 -0.04 1.64 1.94 1y1sA1 LEU 1121 HB3 0.10 -0.01 0.03 -0.04 1.64 1.72 1y1sA1 LEU 1121 HG 0.07 -0.07 -0.03 -0.04 1.64 1.57 1y1sA1 LEU 1121 HD13 0.07 -0.01 0.06 -0.04 0.93 1.01 1y1sA1 LEU 1121 HD23 0.06 0.02 0.06 -0.04 0.89 1.00 1y1sA1 HIS 1122 H 0.14 0.43 -0.70 -0.55 8.41 7.74 1y1sA1 HIS 1122 HA -0.17 0.09 0.56 -0.75 4.63 4.36 1y1sA1 HIS 1122 HB2 -0.33 0.17 0.09 -0.04 3.26 3.15 1y1sA1 HIS 1122 HB3 -0.44 -0.02 0.12 -0.04 3.20 2.82 1y1sA1 HIS 1122 HD2 -0.04 -0.08 -0.29 -0.04 6.97 6.52 1y1sA1 HIS 1122 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.59 1y1sA1 PHE 1123 H 0.11 0.34 -0.29 -0.55 8.34 7.95 1y1sA1 PHE 1123 HA -0.04 0.18 0.87 -0.75 4.62 4.88 1y1sA1 PHE 1123 HB2 -0.07 0.02 -0.02 -0.04 3.15 3.03 1y1sA1 PHE 1123 HB3 -0.11 0.04 -0.06 -0.04 3.06 2.89 1y1sA1 PHE 1123 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 1y1sA1 PHE 1123 HE2 -0.03 -0.07 -0.08 -0.04 7.38 7.16 1y1sA1 PHE 1123 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 1y1sA1 ALA 1124 H 0.07 0.37 0.13 -0.55 8.40 8.42 1y1sA1 ALA 1124 HA -0.07 0.12 0.57 -0.75 4.34 4.21 1y1sA1 ALA 1124 HB3 -0.35 0.02 -0.11 -0.04 1.41 0.93 1y1sA1 PRO 1125 HA 0.05 0.05 0.45 -0.51 4.44 4.48 1y1sA1 PRO 1125 HB2 0.09 -0.07 0.03 -0.04 2.28 2.28 1y1sA1 PRO 1125 HB3 0.05 0.01 0.13 -0.04 2.02 2.16 1y1sA1 PRO 1125 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 1y1sA1 PRO 1125 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1y1sA1 PRO 1125 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 1y1sA1 PRO 1125 HD3 -0.00 0.23 0.16 -0.04 3.65 4.00 1y1sA1 MET 1126 H 0.06 0.11 0.17 -0.55 8.47 8.27 1y1sA1 MET 1126 HA 0.09 0.10 0.32 -0.75 4.52 4.27 1y1sA1 MET 1126 HB2 0.06 -0.02 0.17 -0.04 2.15 2.31 1y1sA1 MET 1126 HB3 0.06 -0.01 0.05 -0.04 2.03 2.09 1y1sA1 MET 1126 HG2 0.06 -0.01 0.03 -0.04 2.63 2.67 1y1sA1 MET 1126 HG3 0.06 0.04 0.00 -0.04 2.56 2.62 1y1sA1 MET 1126 HE3 0.07 0.00 0.06 -0.04 2.10 2.18 1y1sA1 GLU 1127 H 0.08 -0.02 -0.34 -0.55 8.60 7.78 1y1sA1 GLU 1127 HA 0.06 0.06 0.37 -0.75 4.29 4.02 1y1sA1 GLU 1127 HB2 0.05 0.04 -0.01 -0.04 2.09 2.12 1y1sA1 GLU 1127 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1y1sA1 GLU 1127 HG2 0.10 0.02 -0.08 -0.04 2.34 2.33 1y1sA1 GLU 1127 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 1y1sA1 PHE 1128 H 0.23 0.39 -0.39 -0.55 8.34 8.01 1y1sA1 PHE 1128 HA 0.02 0.05 0.45 -0.75 4.62 4.39 1y1sA1 PHE 1128 HB2 0.03 -0.10 0.03 -0.04 3.15 3.07 1y1sA1 PHE 1128 HB3 0.04 0.06 -0.08 -0.04 3.06 3.03 1y1sA1 PHE 1128 HD2 0.02 -0.04 -0.22 -0.04 7.28 7.00 1y1sA1 PHE 1128 HE2 0.02 -0.01 0.01 -0.04 7.38 7.35 1y1sA1 PHE 1128 HZ 0.02 0.10 -0.19 -0.04 7.32 7.21 1y1sA1 PRO 1129 HA 0.03 0.08 0.57 -0.51 4.44 4.61 1y1sA1 PRO 1129 HB2 -0.07 -0.04 -0.05 -0.04 2.28 2.07 1y1sA1 PRO 1129 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 1y1sA1 PRO 1129 HG2 -0.44 0.01 0.11 -0.04 2.03 1.67 1y1sA1 PRO 1129 HG3 -0.30 0.03 0.07 -0.04 2.03 1.80 1y1sA1 PRO 1129 HD2 -1.40 0.08 0.22 -0.04 3.68 2.53 1y1sA1 PRO 1129 HD3 -0.33 0.19 0.22 -0.04 3.65 3.69 1y1sA1 ALA 1130 H 0.05 0.18 0.08 -0.55 8.40 8.16 1y1sA1 ALA 1130 HA 0.12 0.20 0.52 -0.75 4.34 4.44 1y1sA1 ALA 1130 HB3 0.04 -0.00 0.14 -0.04 1.41 1.54 1y1sA1 VAL 1131 H 0.08 0.43 -0.30 -0.55 8.24 7.89 1y1sA1 VAL 1131 HA 0.02 0.10 1.01 -0.75 4.13 4.50 1y1sA1 VAL 1131 HB -0.01 -0.11 -0.06 -0.04 2.12 1.89 1y1sA1 VAL 1131 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1y1sA1 VAL 1131 HG23 0.02 0.09 0.04 -0.04 0.95 1.06 1y1sA1 ALA 1132 H 0.02 0.75 0.27 -0.55 8.40 8.89 1y1sA1 ALA 1132 HA 0.03 0.06 0.56 -0.75 4.34 4.24 1y1sA1 ALA 1132 HB3 0.01 -0.02 0.16 -0.04 1.41 1.52 1y1sA1 ASP 1133 H 0.04 0.44 0.38 -0.55 8.40 8.71 1y1sA1 ASP 1133 HA 0.08 0.15 0.59 -0.75 4.63 4.69 1y1sA1 ASP 1133 HB2 0.06 0.15 0.26 -0.04 2.71 3.14 1y1sA1 ASP 1133 HB3 0.04 0.01 0.25 -0.04 2.70 2.97 1y1sA1 PHE 1134 H 0.20 0.21 0.20 -0.55 8.34 8.40 1y1sA1 PHE 1134 HA 0.00 0.12 0.39 -0.75 4.62 4.38 1y1sA1 PHE 1134 HB2 0.00 0.07 0.15 -0.04 3.15 3.33 1y1sA1 PHE 1134 HB3 0.00 -0.02 0.14 -0.04 3.06 3.14 1y1sA1 PHE 1134 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.20 1y1sA1 PHE 1134 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 1y1sA1 PHE 1134 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1y1sA1 ALA 1135 H 0.10 0.13 -0.06 -0.55 8.40 8.02 1y1sA1 ALA 1135 HA -0.16 0.11 0.41 -0.75 4.34 3.95 1y1sA1 ALA 1135 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1y1sA1 CYS 1136 H -0.02 0.08 -0.27 -0.55 8.50 7.74 1y1sA1 CYS 1136 HA -0.04 0.11 0.27 -0.75 4.58 4.17 1y1sA1 CYS 1136 HB2 -0.00 0.14 -0.02 -0.04 2.97 3.05 1y1sA1 CYS 1136 HB3 -0.01 -0.07 -0.18 -0.04 2.97 2.67 1y1sA1 THR 1137 H -0.08 0.54 -0.17 -0.55 8.28 8.02 1y1sA1 THR 1137 HA -0.06 -0.03 0.41 -0.75 4.39 3.96 1y1sA1 THR 1137 HB -0.13 0.09 0.02 -0.04 4.32 4.27 1y1sA1 THR 1137 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.02 1y1sA1 THR 1138 H -0.29 0.46 -0.32 -0.55 8.28 7.58 1y1sA1 THR 1138 HA -0.23 0.01 0.46 -0.75 4.39 3.89 1y1sA1 THR 1138 HB -0.28 0.15 0.17 -0.04 4.32 4.32 1y1sA1 THR 1138 HG23 -0.17 -0.02 -0.07 -0.04 1.22 0.92 1y1sA1 ALA 1139 H -0.12 0.61 -0.10 -0.55 8.40 8.25 1y1sA1 ALA 1139 HA -0.06 0.02 0.37 -0.75 4.34 3.92 1y1sA1 ALA 1139 HB3 -0.05 0.08 0.05 -0.04 1.41 1.45 1y1sA1 LEU 1140 H -0.07 0.48 -0.27 -0.55 8.37 7.97 1y1sA1 LEU 1140 HA -0.04 0.06 0.40 -0.75 4.35 4.02 1y1sA1 LEU 1140 HB2 -0.05 0.08 0.04 -0.04 1.64 1.68 1y1sA1 LEU 1140 HB3 -0.04 -0.06 -0.09 -0.04 1.64 1.41 1y1sA1 LEU 1140 HG -0.03 0.13 -0.06 -0.04 1.64 1.64 1y1sA1 LEU 1140 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.61 1y1sA1 LEU 1140 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1y1sA1 VAL 1141 H -0.07 0.44 -0.29 -0.55 8.24 7.77 1y1sA1 VAL 1141 HA -0.05 0.01 0.44 -0.75 4.13 3.78 1y1sA1 VAL 1141 HB -0.07 0.13 0.18 -0.04 2.12 2.32 1y1sA1 VAL 1141 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 1y1sA1 VAL 1141 HG23 -0.05 0.03 0.01 -0.04 0.95 0.89 1y1sA1 GLU 1142 H -0.06 0.55 -0.14 -0.55 8.60 8.41 1y1sA1 GLU 1142 HA -0.03 0.03 0.46 -0.75 4.29 3.99 1y1sA1 GLU 1142 HB2 -0.04 0.13 0.13 -0.04 2.09 2.26 1y1sA1 GLU 1142 HB3 -0.03 -0.02 -0.06 -0.04 1.99 1.85 1y1sA1 GLU 1142 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1y1sA1 GLU 1142 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 1y1sA1 ALA 1143 H -0.03 0.57 -0.14 -0.55 8.40 8.25 1y1sA1 ALA 1143 HA -0.02 0.05 0.35 -0.75 4.34 3.96 1y1sA1 ALA 1143 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1y1sA1 ALA 1144 H -0.03 0.43 -0.39 -0.55 8.40 7.86 1y1sA1 ALA 1144 HA -0.03 0.01 0.28 -0.75 4.34 3.85 1y1sA1 ALA 1144 HB3 -0.05 0.05 0.01 -0.04 1.41 1.38 1y1sA1 LYS 1145 H -0.02 0.33 -0.36 -0.55 8.42 7.81 1y1sA1 LYS 1145 HA -0.01 -0.00 0.50 -0.75 4.32 4.05 1y1sA1 LYS 1145 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 1y1sA1 LYS 1145 HB3 -0.02 0.16 0.20 -0.04 1.79 2.08 1y1sA1 LYS 1145 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.23 1y1sA1 LYS 1145 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1y1sA1 LYS 1145 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1y1sA1 LYS 1145 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1y1sA1 LYS 1145 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1y1sA1 LYS 1145 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1y1sA1 SER 1146 H -0.01 0.54 -0.08 -0.55 8.46 8.36 1y1sA1 SER 1146 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1y1sA1 SER 1146 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 1y1sA1 SER 1146 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1y1sA1 ILE 1147 H 0.01 0.40 -0.37 -0.55 8.25 7.74 1y1sA1 ILE 1147 HA 0.02 0.05 0.59 -0.75 4.18 4.08 1y1sA1 ILE 1147 HB 0.04 0.01 -0.01 -0.04 1.89 1.90 1y1sA1 ILE 1147 HG12 0.01 0.27 -0.05 -0.04 1.49 1.68 1y1sA1 ILE 1147 HG13 0.03 -0.16 -0.27 -0.04 1.21 0.76 1y1sA1 ILE 1147 HG23 0.11 0.01 -0.16 -0.04 0.93 0.85 1y1sA1 ILE 1147 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1y1sA1 GLY 1148 H 0.03 0.40 -0.18 -0.55 8.43 8.13 1y1sA1 GLY 1148 HA2 0.02 -0.03 0.39 -0.51 4.01 3.89 1y1sA1 GLY 1148 HA3 0.03 0.09 0.70 -0.51 4.01 4.32 1y1sA1 ALA 1149 H 0.02 0.26 0.19 -0.55 8.40 8.33 1y1sA1 ALA 1149 HA 0.14 0.05 0.43 -0.75 4.34 4.22 1y1sA1 ALA 1149 HB3 -0.04 0.05 -0.11 -0.04 1.41 1.27 1y1sA1 THR 1150 H 0.02 0.19 0.13 -0.55 8.28 8.07 1y1sA1 THR 1150 HA -0.06 0.11 0.67 -0.75 4.39 4.36 1y1sA1 THR 1150 HB 0.02 -0.06 0.21 -0.04 4.32 4.44 1y1sA1 THR 1150 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1y1sA1 THR 1151 H -0.17 0.24 0.22 -0.55 8.28 8.02 1y1sA1 THR 1151 HA -0.11 0.39 1.27 -0.75 4.39 5.19 1y1sA1 THR 1151 HB -0.10 -0.00 0.04 -0.04 4.32 4.21 1y1sA1 THR 1151 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 1y1sA1 HIS 1152 H 0.01 0.57 0.39 -0.55 8.41 8.85 1y1sA1 HIS 1152 HA -0.00 0.15 0.91 -0.75 4.63 4.93 1y1sA1 HIS 1152 HB2 -0.05 -0.04 0.08 -0.04 3.26 3.20 1y1sA1 HIS 1152 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.16 1y1sA1 HIS 1152 HD2 -0.07 0.01 -0.16 -0.04 6.97 6.71 1y1sA1 HIS 1152 HE1 0.11 0.02 -0.07 -0.04 7.75 7.77 1y1sA1 VAL 1153 H 0.06 0.24 0.17 -0.55 8.24 8.15 1y1sA1 VAL 1153 HA 0.01 0.28 1.05 -0.75 4.13 4.73 1y1sA1 VAL 1153 HB 0.01 0.00 0.12 -0.04 2.12 2.22 1y1sA1 VAL 1153 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1y1sA1 VAL 1153 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.72 1y1sA1 GLY 1154 H 0.00 0.56 0.33 -0.55 8.43 8.78 1y1sA1 GLY 1154 HA2 0.01 0.04 0.37 -0.51 4.01 3.93 1y1sA1 GLY 1154 HA3 0.02 0.14 0.54 -0.51 4.01 4.19 1y1sA1 VAL 1155 H -0.01 0.21 0.17 -0.55 8.24 8.06 1y1sA1 VAL 1155 HA -0.04 0.27 0.71 -0.75 4.13 4.31 1y1sA1 VAL 1155 HB -0.04 0.02 0.03 -0.04 2.12 2.10 1y1sA1 VAL 1155 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 1y1sA1 VAL 1155 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1y1sA1 THR 1156 H -0.09 0.42 0.43 -0.55 8.28 8.50 1y1sA1 THR 1156 HA -0.14 0.09 0.96 -0.75 4.39 4.55 1y1sA1 THR 1156 HB -0.07 -0.06 -0.07 -0.04 4.32 4.09 1y1sA1 THR 1156 HG23 -0.08 -0.02 -0.38 -0.04 1.22 0.70 1y1sA1 ALA 1157 H -0.25 0.95 0.37 -0.55 8.40 8.92 1y1sA1 ALA 1157 HA -0.39 0.04 0.87 -0.75 4.34 4.10 1y1sA1 ALA 1157 HB3 -0.54 0.03 0.12 -0.04 1.41 0.98 1y1sA1 SER 1158 H -0.14 0.53 0.27 -0.55 8.46 8.57 1y1sA1 SER 1158 HA -0.03 0.30 0.89 -0.75 4.49 4.90 1y1sA1 SER 1158 HB2 -0.05 0.05 -0.05 -0.04 3.95 3.86 1y1sA1 SER 1158 HB3 -0.04 0.10 0.23 -0.04 3.93 4.18 1y1sA1 SER 1159 H -0.01 0.50 0.25 -0.55 8.46 8.65 1y1sA1 SER 1159 HA -0.01 0.19 0.80 -0.75 4.49 4.72 1y1sA1 SER 1159 HB2 -0.09 0.17 -0.00 -0.04 3.95 3.99 1y1sA1 SER 1159 HB3 -0.14 0.09 0.04 -0.04 3.93 3.88 1y1sA1 ASP 1160 H -0.00 0.49 0.26 -0.55 8.40 8.60 1y1sA1 ASP 1160 HA -0.00 0.02 0.56 -0.75 4.63 4.46 1y1sA1 ASP 1160 HB2 0.04 0.24 0.31 -0.04 2.71 3.26 1y1sA1 ASP 1160 HB3 0.02 0.03 0.09 -0.04 2.70 2.81 1y1sA1 THR 1161 H -0.09 0.11 -0.28 -0.55 8.28 7.47 1y1sA1 THR 1161 HA 0.03 0.27 0.90 -0.75 4.39 4.84 1y1sA1 THR 1161 HB 0.04 -0.09 0.13 -0.04 4.32 4.36 1y1sA1 THR 1161 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 1y1sA1 PHE 1162 H 0.15 0.13 0.12 -0.55 8.34 8.19 1y1sA1 PHE 1162 HA -0.25 0.22 0.66 -0.75 4.62 4.49 1y1sA1 PHE 1162 HB2 -0.16 0.00 -0.01 -0.04 3.15 2.94 1y1sA1 PHE 1162 HB3 -0.28 -0.01 0.05 -0.04 3.06 2.78 1y1sA1 PHE 1162 HD2 -1.15 -0.03 -0.18 -0.04 7.28 5.87 1y1sA1 PHE 1162 HE2 -0.29 0.01 -0.05 -0.04 7.38 7.02 1y1sA1 PHE 1162 HZ -0.15 0.04 -0.03 -0.04 7.32 7.14 1y1sA1 TYR 1163 H 0.15 -0.07 -0.02 -0.55 8.29 7.80 1y1sA1 TYR 1163 HA -0.13 0.34 0.98 -0.75 4.56 5.00 1y1sA1 TYR 1163 HB2 0.00 -0.03 0.16 -0.04 3.06 3.15 1y1sA1 TYR 1163 HB3 -0.02 0.10 -0.05 -0.04 2.98 2.97 1y1sA1 TYR 1163 HD2 0.10 -0.04 -0.07 -0.04 7.15 7.10 1y1sA1 TYR 1163 HE2 0.04 0.05 -0.03 -0.04 6.85 6.87 1y1sA1 PRO 1164 HA -0.16 0.22 0.47 -0.51 4.44 4.45 1y1sA1 PRO 1164 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 1y1sA1 PRO 1164 HB3 -0.02 0.13 0.17 -0.04 2.02 2.26 1y1sA1 PRO 1164 HG2 -0.08 -0.11 0.10 -0.04 2.03 1.91 1y1sA1 PRO 1164 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 1y1sA1 PRO 1164 HD2 0.10 -0.14 0.20 -0.04 3.68 3.80 1y1sA1 PRO 1164 HD3 0.09 0.21 0.18 -0.04 3.65 4.09 1y1sA1 GLY 1165 H -0.31 0.05 -0.21 -0.55 8.43 7.42 1y1sA1 GLY 1165 HA2 -1.88 0.12 0.35 -0.51 4.01 2.09 1y1sA1 GLY 1165 HA3 -0.65 -0.05 0.24 -0.51 4.01 3.05 1y1sA1 GLN 1166 H -0.41 0.26 -1.11 -0.55 8.47 6.66 1y1sA1 GLN 1166 HA -1.08 0.14 0.66 -0.75 4.36 3.32 1y1sA1 GLN 1166 HB2 -0.64 0.16 -0.17 -0.04 2.15 1.46 1y1sA1 GLN 1166 HB3 -1.05 -0.00 0.09 -0.04 2.02 1.02 1y1sA1 GLN 1166 HG2 -1.00 0.01 -0.14 -0.04 2.40 1.24 1y1sA1 GLN 1166 HG3 -0.52 -0.06 -0.45 -0.04 2.39 1.32 1y1sA1 GLN 1166 HE21 -0.36 -0.09 -0.08 -0.04 6.97 6.39 1y1sA1 GLN 1166 HE22 -0.29 0.30 0.03 -0.04 7.69 7.68 1y1sA1 GLU 1167 H -0.26 0.40 -0.19 -0.55 8.60 8.01 1y1sA1 GLU 1167 HA -0.23 0.06 0.34 -0.75 4.29 3.71 1y1sA1 GLU 1167 HB2 0.08 -0.04 0.03 -0.04 2.09 2.12 1y1sA1 GLU 1167 HB3 0.08 0.03 0.06 -0.04 1.99 2.11 1y1sA1 GLU 1167 HG2 0.16 0.03 0.06 -0.04 2.34 2.55 1y1sA1 GLU 1167 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 1y1sA1 ARG 1168 H -0.21 0.53 -0.23 -0.55 8.46 7.99 1y1sA1 ARG 1168 HA -0.01 0.13 0.71 -0.75 4.34 4.42 1y1sA1 ARG 1168 HB2 -0.03 -0.11 0.08 -0.04 1.90 1.79 1y1sA1 ARG 1168 HB3 0.12 -0.08 -0.10 -0.04 1.80 1.70 1y1sA1 ARG 1168 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1y1sA1 ARG 1168 HG3 -0.29 0.16 -0.01 -0.04 1.67 1.49 1y1sA1 ARG 1168 HD2 -0.56 0.17 0.05 -0.04 3.22 2.84 1y1sA1 ARG 1168 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 1y1sA1 TYR 1169 H 0.19 0.15 0.10 -0.55 8.29 8.19 1y1sA1 TYR 1169 HA 0.05 0.22 0.91 -0.75 4.56 4.98 1y1sA1 TYR 1169 HB2 0.03 0.02 0.03 -0.04 3.06 3.09 1y1sA1 TYR 1169 HB3 0.02 0.06 0.02 -0.04 2.98 3.04 1y1sA1 TYR 1169 HD2 0.02 0.18 -0.08 -0.04 7.15 7.23 1y1sA1 TYR 1169 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.77 1y1sA1 ASP 1170 H 0.15 0.08 -0.02 -0.55 8.40 8.06 1y1sA1 ASP 1170 HA 0.08 0.19 0.65 -0.75 4.63 4.80 1y1sA1 ASP 1170 HB2 0.10 -0.02 0.14 -0.04 2.71 2.88 1y1sA1 ASP 1170 HB3 0.10 -0.01 0.22 -0.04 2.70 2.98 1y1sA1 THR 1171 H 0.05 0.48 -0.07 -0.55 8.28 8.20 1y1sA1 THR 1171 HA -0.05 0.22 0.76 -0.75 4.39 4.56 1y1sA1 THR 1171 HB -0.09 -0.12 0.11 -0.04 4.32 4.19 1y1sA1 THR 1171 HG23 0.05 0.00 -0.43 -0.04 1.22 0.80 1y1sA1 TYR 1172 H 0.04 0.11 0.13 -0.55 8.29 8.02 1y1sA1 TYR 1172 HA -0.04 0.15 0.43 -0.75 4.56 4.35 1y1sA1 TYR 1172 HB2 -0.07 0.03 0.12 -0.04 3.06 3.11 1y1sA1 TYR 1172 HB3 -0.07 -0.09 0.16 -0.04 2.98 2.94 1y1sA1 TYR 1172 HD2 -0.03 -0.04 -0.06 -0.04 7.15 6.99 1y1sA1 TYR 1172 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1y1sA1 SER 1173 H 0.07 -0.04 -0.08 -0.55 8.46 7.87 1y1sA1 SER 1173 HA -0.21 0.23 0.64 -0.75 4.49 4.40 1y1sA1 SER 1173 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1y1sA1 SER 1173 HB3 0.14 -0.02 0.07 -0.04 3.93 4.08 1y1sA1 GLY 1174 H 0.01 -0.10 -0.24 -0.55 8.43 7.55 1y1sA1 GLY 1174 HA2 0.09 0.28 0.41 -0.51 4.01 4.28 1y1sA1 GLY 1174 HA3 0.04 0.12 0.39 -0.51 4.01 4.05 1y1sA1 ARG 1175 H 0.04 -0.06 -0.51 -0.55 8.46 7.38 1y1sA1 ARG 1175 HA 0.19 0.25 0.90 -0.75 4.34 4.92 1y1sA1 ARG 1175 HB2 0.08 -0.01 0.00 -0.04 1.90 1.93 1y1sA1 ARG 1175 HB3 0.05 0.13 -0.11 -0.04 1.80 1.83 1y1sA1 ARG 1175 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.53 1y1sA1 ARG 1175 HG3 0.05 -0.08 -0.42 -0.04 1.67 1.18 1y1sA1 ARG 1175 HD2 0.05 0.00 -0.13 -0.04 3.22 3.10 1y1sA1 ARG 1175 HD3 0.04 0.07 -0.06 -0.04 3.22 3.22 1y1sA1 VAL 1176 H 0.13 0.27 0.07 -0.55 8.24 8.17 1y1sA1 VAL 1176 HA -0.01 0.10 0.89 -0.75 4.13 4.35 1y1sA1 VAL 1176 HB 0.02 -0.01 -0.04 -0.04 2.12 2.05 1y1sA1 VAL 1176 HG13 0.05 0.03 -0.17 -0.04 0.97 0.84 1y1sA1 VAL 1176 HG23 -0.69 0.01 -0.31 -0.04 0.95 -0.09 1y1sA1 VAL 1177 H 0.10 0.09 0.06 -0.55 8.24 7.94 1y1sA1 VAL 1177 HA 0.06 0.08 0.35 -0.75 4.13 3.86 1y1sA1 VAL 1177 HB 0.09 0.06 0.11 -0.04 2.12 2.33 1y1sA1 VAL 1177 HG13 0.21 -0.04 -0.04 -0.04 0.97 1.06 1y1sA1 VAL 1177 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1y1sA1 ARG 1178 H 0.03 0.15 0.17 -0.55 8.46 8.26 1y1sA1 ARG 1178 HA 0.02 0.11 0.39 -0.75 4.34 4.10 1y1sA1 ARG 1178 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 1y1sA1 ARG 1178 HB3 -0.02 -0.09 0.12 -0.04 1.80 1.78 1y1sA1 ARG 1178 HG2 -0.02 0.06 -0.14 -0.04 1.67 1.52 1y1sA1 ARG 1178 HG3 -0.00 0.03 0.04 -0.04 1.67 1.69 1y1sA1 ARG 1178 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1y1sA1 ARG 1178 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.13 1y1sA1 ARG 1179 H -0.07 0.02 -0.20 -0.55 8.46 7.65 1y1sA1 ARG 1179 HA -0.18 0.08 0.34 -0.75 4.34 3.82 1y1sA1 ARG 1179 HB2 -0.19 -0.08 0.05 -0.04 1.90 1.64 1y1sA1 ARG 1179 HB3 -0.75 -0.00 -0.07 -0.04 1.80 0.94 1y1sA1 ARG 1179 HG2 -0.19 0.03 0.04 -0.04 1.67 1.51 1y1sA1 ARG 1179 HG3 -0.23 -0.01 -0.00 -0.04 1.67 1.38 1y1sA1 ARG 1179 HD2 -0.67 0.04 -0.13 -0.04 3.22 2.42 1y1sA1 ARG 1179 HD3 -0.22 0.03 -0.01 -0.04 3.22 2.99 1y1sA1 PHE 1180 H 0.02 0.40 -0.34 -0.55 8.34 7.87 1y1sA1 PHE 1180 HA 0.03 0.23 0.89 -0.75 4.62 5.02 1y1sA1 PHE 1180 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.05 1y1sA1 PHE 1180 HB3 0.03 -0.04 0.14 -0.04 3.06 3.15 1y1sA1 PHE 1180 HD2 0.12 -0.01 -0.08 -0.04 7.28 7.26 1y1sA1 PHE 1180 HE2 0.15 0.00 -0.03 -0.04 7.38 7.46 1y1sA1 PHE 1180 HZ 0.09 0.04 0.02 -0.04 7.32 7.42 1y1sA1 LYS 1181 H 0.06 0.53 -0.15 -0.55 8.42 8.30 1y1sA1 LYS 1181 HA 0.16 -0.02 0.54 -0.75 4.32 4.25 1y1sA1 LYS 1181 HB2 0.04 0.12 0.15 -0.04 1.87 2.14 1y1sA1 LYS 1181 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.77 1y1sA1 LYS 1181 HG2 0.18 -0.07 0.00 -0.04 1.46 1.53 1y1sA1 LYS 1181 HG3 0.09 0.10 -0.13 -0.04 1.46 1.48 1y1sA1 LYS 1181 HD2 0.09 -0.01 0.01 -0.04 1.69 1.74 1y1sA1 LYS 1181 HD3 0.09 -0.02 0.02 -0.04 1.68 1.74 1y1sA1 LYS 1181 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 1y1sA1 LYS 1181 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 1y1sA1 GLY 1182 H 0.13 0.14 0.21 -0.55 8.43 8.36 1y1sA1 GLY 1182 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1y1sA1 GLY 1182 HA3 -0.01 0.14 0.38 -0.51 4.01 4.02 1y1sA1 SER 1183 H 0.05 0.36 -0.48 -0.55 8.46 7.85 1y1sA1 SER 1183 HA -0.38 0.16 0.50 -0.75 4.49 4.01 1y1sA1 SER 1183 HB2 -0.08 -0.03 0.00 -0.04 3.95 3.80 1y1sA1 SER 1183 HB3 0.04 0.15 -0.02 -0.04 3.93 4.06 1y1sA1 MET 1184 H 0.10 0.15 -0.05 -0.55 8.47 8.12 1y1sA1 MET 1184 HA 0.39 0.08 0.39 -0.75 4.52 4.63 1y1sA1 MET 1184 HB2 0.35 0.06 -0.04 -0.04 2.15 2.48 1y1sA1 MET 1184 HB3 0.17 -0.01 0.03 -0.04 2.03 2.18 1y1sA1 MET 1184 HG2 0.14 0.03 -0.29 -0.04 2.63 2.47 1y1sA1 MET 1184 HG3 0.25 -0.05 -0.02 -0.04 2.56 2.70 1y1sA1 MET 1184 HE3 0.11 0.02 -0.03 -0.04 2.10 2.15 1y1sA1 GLU 1185 H 0.01 0.06 -0.32 -0.55 8.60 7.80 1y1sA1 GLU 1185 HA 0.02 0.11 0.39 -0.75 4.29 4.05 1y1sA1 GLU 1185 HB2 0.01 -0.02 0.05 -0.04 2.09 2.10 1y1sA1 GLU 1185 HB3 -0.03 0.12 0.01 -0.04 1.99 2.04 1y1sA1 GLU 1185 HG2 -0.02 0.03 -0.17 -0.04 2.34 2.13 1y1sA1 GLU 1185 HG3 0.00 0.01 0.04 -0.04 2.34 2.34 1y1sA1 GLU 1186 H -0.20 0.16 -0.52 -0.55 8.60 7.49 1y1sA1 GLU 1186 HA -0.12 0.07 0.47 -0.75 4.29 3.96 1y1sA1 GLU 1186 HB2 -0.28 0.13 0.14 -0.04 2.09 2.03 1y1sA1 GLU 1186 HB3 -0.72 0.12 0.18 -0.04 1.99 1.53 1y1sA1 GLU 1186 HG2 -0.52 -0.03 -0.13 -0.04 2.34 1.63 1y1sA1 GLU 1186 HG3 -0.19 -0.03 0.02 -0.04 2.34 2.10 1y1sA1 TRP 1187 H -0.33 0.51 -0.06 -0.55 7.97 7.55 1y1sA1 TRP 1187 HA -0.01 0.03 0.39 -0.75 4.62 4.27 1y1sA1 TRP 1187 HB2 -0.10 0.10 0.06 -0.04 3.23 3.25 1y1sA1 TRP 1187 HB3 -0.10 -0.10 -0.04 -0.04 3.23 2.95 1y1sA1 TRP 1187 HD1 0.04 -0.05 -0.11 -0.04 7.22 7.05 1y1sA1 TRP 1187 HE1 0.27 -0.02 -0.12 -0.04 10.20 10.28 1y1sA1 TRP 1187 HE3 0.00 0.00 -0.05 -0.04 7.59 7.50 1y1sA1 TRP 1187 HZ2 0.17 -0.01 -0.05 -0.04 7.44 7.51 1y1sA1 TRP 1187 HZ3 0.02 0.03 -0.05 -0.04 7.13 7.09 1y1sA1 TRP 1187 HH2 0.05 0.02 -0.05 -0.04 7.19 7.17 1y1sA1 GLN 1188 H 0.13 0.55 -0.19 -0.55 8.47 8.40 1y1sA1 GLN 1188 HA 0.07 0.11 0.29 -0.75 4.36 4.07 1y1sA1 GLN 1188 HB2 0.04 0.09 0.07 -0.04 2.15 2.30 1y1sA1 GLN 1188 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 1y1sA1 GLN 1188 HG2 0.04 0.00 -0.03 -0.04 2.40 2.38 1y1sA1 GLN 1188 HG3 0.08 0.44 0.10 -0.04 2.39 2.97 1y1sA1 GLN 1188 HE21 0.04 -0.09 -0.04 -0.04 6.97 6.84 1y1sA1 GLN 1188 HE22 0.04 0.29 0.10 -0.04 7.69 8.09 1y1sA1 ALA 1189 H 0.04 0.34 -0.45 -0.55 8.40 7.78 1y1sA1 ALA 1189 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1y1sA1 ALA 1189 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1y1sA1 MET 1190 H 0.11 0.30 -0.42 -0.55 8.47 7.91 1y1sA1 MET 1190 HA 0.07 0.12 0.69 -0.75 4.52 4.64 1y1sA1 MET 1190 HB2 0.26 0.00 0.17 -0.04 2.15 2.54 1y1sA1 MET 1190 HB3 0.15 -0.09 0.17 -0.04 2.03 2.21 1y1sA1 MET 1190 HG2 0.09 -0.02 0.01 -0.04 2.63 2.67 1y1sA1 MET 1190 HG3 0.08 0.09 -0.06 -0.04 2.56 2.64 1y1sA1 MET 1190 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1y1sA1 GLY 1191 H 0.06 0.44 -0.54 -0.55 8.43 7.85 1y1sA1 GLY 1191 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 1y1sA1 GLY 1191 HA3 0.04 0.03 0.40 -0.51 4.01 3.97 1y1sA1 VAL 1192 H 0.08 0.30 -0.44 -0.55 8.24 7.62 1y1sA1 VAL 1192 HA -0.05 0.01 0.29 -0.75 4.13 3.63 1y1sA1 VAL 1192 HB 0.03 -0.03 -0.17 -0.04 2.12 1.91 1y1sA1 VAL 1192 HG13 -0.29 -0.06 -0.24 -0.04 0.97 0.34 1y1sA1 VAL 1192 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.78 1y1sA1 MET 1193 H -0.07 0.50 0.27 -0.55 8.47 8.63 1y1sA1 MET 1193 HA -0.07 0.19 0.81 -0.75 4.52 4.70 1y1sA1 MET 1193 HB2 -0.10 -0.10 -0.01 -0.04 2.15 1.91 1y1sA1 MET 1193 HB3 -0.05 0.06 0.02 -0.04 2.03 2.02 1y1sA1 MET 1193 HG2 -0.03 0.13 0.09 -0.04 2.63 2.78 1y1sA1 MET 1193 HG3 -0.05 -0.05 -0.10 -0.04 2.56 2.32 1y1sA1 MET 1193 HE3 -0.00 0.06 -0.18 -0.04 2.10 1.93 1y1sA1 ASN 1194 H -0.17 0.15 0.08 -0.55 8.53 8.04 1y1sA1 ASN 1194 HA -0.15 0.18 0.64 -0.75 4.76 4.67 1y1sA1 ASN 1194 HB2 -0.05 -0.04 -0.18 -0.04 2.88 2.57 1y1sA1 ASN 1194 HB3 -0.08 0.14 -0.42 -0.04 2.79 2.38 1y1sA1 ASN 1194 HD21 -0.04 -0.01 -0.35 -0.04 7.03 6.58 1y1sA1 ASN 1194 HD22 -0.04 0.01 -0.38 -0.04 7.74 7.29 1y1sA1 TYR 1195 H 0.02 0.47 0.24 -0.55 8.29 8.47 1y1sA1 TYR 1195 HA -0.12 0.35 1.11 -0.75 4.56 5.14 1y1sA1 TYR 1195 HB2 -0.13 0.03 0.22 -0.04 3.06 3.14 1y1sA1 TYR 1195 HB3 -0.16 -0.00 0.03 -0.04 2.98 2.80 1y1sA1 TYR 1195 HD2 -0.11 0.03 0.01 -0.04 7.15 7.04 1y1sA1 TYR 1195 HE2 0.05 0.04 -0.04 -0.04 6.85 6.86 1y1sA1 GLU 1196 H 0.03 0.67 0.47 -0.55 8.60 9.23 1y1sA1 GLU 1196 HA -0.00 0.18 0.64 -0.75 4.29 4.35 1y1sA1 GLU 1196 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.12 1y1sA1 GLU 1196 HB3 -0.01 0.14 -0.16 -0.04 1.99 1.92 1y1sA1 GLU 1196 HG2 -0.02 0.11 -0.23 -0.04 2.34 2.16 1y1sA1 GLU 1196 HG3 -0.03 0.09 -0.22 -0.04 2.34 2.14 1y1sA1 MET 1197 H 0.00 0.16 0.13 -0.55 8.47 8.22 1y1sA1 MET 1197 HA -0.01 0.29 1.18 -0.75 4.52 5.23 1y1sA1 MET 1197 HB2 0.02 -0.07 0.07 -0.04 2.15 2.13 1y1sA1 MET 1197 HB3 0.01 -0.01 0.20 -0.04 2.03 2.19 1y1sA1 MET 1197 HG2 -0.04 0.34 -0.19 -0.04 2.63 2.70 1y1sA1 MET 1197 HG3 -0.01 -0.14 -0.40 -0.04 2.56 1.97 1y1sA1 MET 1197 HE3 0.04 -0.03 -0.34 -0.04 2.10 1.73 1y1sA1 GLU 1198 H -0.01 -0.02 0.01 -0.55 8.60 8.03 1y1sA1 GLU 1198 HA -0.01 0.07 0.46 -0.75 4.29 4.05 1y1sA1 GLU 1198 HB2 -0.01 0.08 -0.01 -0.04 2.09 2.11 1y1sA1 GLU 1198 HB3 -0.00 0.13 -0.15 -0.04 1.99 1.93 1y1sA1 GLU 1198 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.13 1y1sA1 GLU 1198 HG3 0.00 0.18 -0.13 -0.04 2.34 2.35 1y1sA1 SER 1199 H -0.02 -0.01 -0.02 -0.55 8.46 7.87 1y1sA1 SER 1199 HA -0.02 0.20 0.32 -0.75 4.49 4.24 1y1sA1 SER 1199 HB2 -0.02 0.13 -0.13 -0.04 3.95 3.88 1y1sA1 SER 1199 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.82 1y1sA1 ALA 1200 H -0.02 0.03 -0.20 -0.55 8.40 7.66 1y1sA1 ALA 1200 HA -0.01 0.16 0.26 -0.75 4.34 4.00 1y1sA1 ALA 1200 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.37 1y1sA1 THR 1201 H -0.02 -0.00 -0.37 -0.55 8.28 7.34 1y1sA1 THR 1201 HA 0.00 0.01 0.25 -0.75 4.39 3.90 1y1sA1 THR 1201 HB -0.03 0.10 0.05 -0.04 4.32 4.40 1y1sA1 THR 1201 HG23 -0.01 0.10 -0.21 -0.04 1.22 1.06 1y1sA1 LEU 1202 H -0.06 0.33 -0.17 -0.55 8.37 7.92 1y1sA1 LEU 1202 HA -0.19 0.07 0.21 -0.75 4.35 3.68 1y1sA1 LEU 1202 HB2 -0.09 0.00 -0.00 -0.04 1.64 1.51 1y1sA1 LEU 1202 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 1y1sA1 LEU 1202 HG -0.06 0.03 -0.48 -0.04 1.64 1.10 1y1sA1 LEU 1202 HD13 -0.18 0.01 -0.12 -0.04 0.93 0.60 1y1sA1 LEU 1202 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1y1sA1 LEU 1203 H -0.04 0.67 -0.20 -0.55 8.37 8.26 1y1sA1 LEU 1203 HA -0.01 0.04 0.29 -0.75 4.35 3.92 1y1sA1 LEU 1203 HB2 -0.01 0.12 -0.07 -0.04 1.64 1.64 1y1sA1 LEU 1203 HB3 0.03 -0.05 -0.51 -0.04 1.64 1.06 1y1sA1 LEU 1203 HG 0.02 0.08 -0.63 -0.04 1.64 1.07 1y1sA1 LEU 1203 HD13 -0.00 -0.02 -0.30 -0.04 0.93 0.56 1y1sA1 LEU 1203 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.53 1y1sA1 THR 1204 H -0.02 0.48 -0.16 -0.55 8.28 8.03 1y1sA1 THR 1204 HA 0.09 0.13 0.43 -0.75 4.39 4.29 1y1sA1 THR 1204 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1y1sA1 THR 1204 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.97 1y1sA1 MET 1205 H -0.24 0.65 -0.03 -0.55 8.47 8.30 1y1sA1 MET 1205 HA -0.49 0.06 0.28 -0.75 4.52 3.63 1y1sA1 MET 1205 HB2 -1.83 0.01 -0.00 -0.04 2.15 0.28 1y1sA1 MET 1205 HB3 -1.03 -0.06 0.00 -0.04 2.03 0.90 1y1sA1 MET 1205 HG2 -0.38 0.09 -0.05 -0.04 2.63 2.25 1y1sA1 MET 1205 HG3 -0.48 0.05 -0.39 -0.04 2.56 1.70 1y1sA1 MET 1205 HE3 -0.46 0.01 -0.08 -0.04 2.10 1.54 1y1sA1 CYS 1206 H -0.16 0.35 -0.50 -0.55 8.50 7.64 1y1sA1 CYS 1206 HA -0.10 0.07 0.59 -0.75 4.58 4.40 1y1sA1 CYS 1206 HB2 -0.04 0.08 0.04 -0.04 2.97 3.00 1y1sA1 CYS 1206 HB3 0.04 0.10 -0.35 -0.04 2.97 2.71 1y1sA1 ALA 1207 H 0.02 0.61 0.07 -0.55 8.40 8.55 1y1sA1 ALA 1207 HA 0.09 0.04 0.48 -0.75 4.34 4.20 1y1sA1 ALA 1207 HB3 0.21 0.03 0.18 -0.04 1.41 1.79 1y1sA1 SER 1208 H -0.07 0.38 -0.39 -0.55 8.46 7.84 1y1sA1 SER 1208 HA -0.00 0.11 0.76 -0.75 4.49 4.61 1y1sA1 SER 1208 HB2 -0.33 -0.02 0.11 -0.04 3.95 3.67 1y1sA1 SER 1208 HB3 -0.83 -0.05 -0.01 -0.04 3.93 3.00 1y1sA1 GLN 1209 H -0.02 0.28 -0.37 -0.55 8.47 7.81 1y1sA1 GLN 1209 HA 0.01 0.19 0.96 -0.75 4.36 4.77 1y1sA1 GLN 1209 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 1y1sA1 GLN 1209 HB3 0.01 -0.06 0.21 -0.04 2.02 2.14 1y1sA1 GLN 1209 HG2 0.04 0.04 -0.09 -0.04 2.40 2.35 1y1sA1 GLN 1209 HG3 -0.06 0.06 -0.13 -0.04 2.39 2.22 1y1sA1 GLN 1209 HE21 -0.11 -0.12 -0.03 -0.04 6.97 6.67 1y1sA1 GLN 1209 HE22 -0.41 0.20 0.04 -0.04 7.69 7.48 1y1sA1 GLY 1210 H 0.04 0.20 -0.11 -0.55 8.43 8.01 1y1sA1 GLY 1210 HA2 0.05 -0.04 0.33 -0.51 4.01 3.83 1y1sA1 GLY 1210 HA3 0.04 0.06 0.49 -0.51 4.01 4.10 1y1sA1 LEU 1211 H 0.04 0.21 -0.17 -0.55 8.37 7.91 1y1sA1 LEU 1211 HA 0.09 0.22 0.88 -0.75 4.35 4.79 1y1sA1 LEU 1211 HB2 0.09 -0.10 0.04 -0.04 1.64 1.64 1y1sA1 LEU 1211 HB3 0.35 0.01 -0.05 -0.04 1.64 1.91 1y1sA1 LEU 1211 HG 0.51 -0.03 -0.10 -0.04 1.64 1.98 1y1sA1 LEU 1211 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 1y1sA1 LEU 1211 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1y1sA1 ARG 1212 H 0.09 0.70 0.41 -0.55 8.46 9.10 1y1sA1 ARG 1212 HA 0.07 0.09 0.85 -0.75 4.34 4.59 1y1sA1 ARG 1212 HB2 0.02 0.06 0.23 -0.04 1.90 2.18 1y1sA1 ARG 1212 HB3 0.04 -0.16 0.07 -0.04 1.80 1.71 1y1sA1 ARG 1212 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.65 1y1sA1 ARG 1212 HG3 0.03 0.17 0.02 -0.04 1.67 1.85 1y1sA1 ARG 1212 HD2 0.03 -0.21 0.02 -0.04 3.22 3.02 1y1sA1 ARG 1212 HD3 0.03 0.04 0.01 -0.04 3.22 3.27 1y1sA1 ALA 1213 H 0.07 0.12 0.27 -0.55 8.40 8.31 1y1sA1 ALA 1213 HA 0.14 0.38 1.03 -0.75 4.34 5.14 1y1sA1 ALA 1213 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 1y1sA1 GLY 1214 H 0.06 0.69 0.44 -0.55 8.43 9.08 1y1sA1 GLY 1214 HA2 0.01 0.14 0.87 -0.51 4.01 4.51 1y1sA1 GLY 1214 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1y1sA1 MET 1215 H -0.01 0.26 0.13 -0.55 8.47 8.30 1y1sA1 MET 1215 HA -0.00 0.22 1.06 -0.75 4.52 5.05 1y1sA1 MET 1215 HB2 -0.01 0.01 -0.20 -0.04 2.15 1.91 1y1sA1 MET 1215 HB3 -0.01 0.06 0.10 -0.04 2.03 2.13 1y1sA1 MET 1215 HG2 -0.02 -0.12 -0.18 -0.04 2.63 2.27 1y1sA1 MET 1215 HG3 -0.02 0.03 -0.40 -0.04 2.56 2.14 1y1sA1 MET 1215 HE3 -0.01 -0.04 -0.38 -0.04 2.10 1.63 1y1sA1 VAL 1216 H -0.01 0.84 0.34 -0.55 8.24 8.86 1y1sA1 VAL 1216 HA -0.02 0.40 1.06 -0.75 4.13 4.82 1y1sA1 VAL 1216 HB -0.03 -0.04 -0.15 -0.04 2.12 1.86 1y1sA1 VAL 1216 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1y1sA1 VAL 1216 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1y1sA1 ALA 1217 H -0.03 0.51 0.32 -0.55 8.40 8.65 1y1sA1 ALA 1217 HA -0.02 0.20 0.80 -0.75 4.34 4.57 1y1sA1 ALA 1217 HB3 -0.02 -0.05 -0.39 -0.04 1.41 0.91 1y1sA1 GLY 1218 H -0.01 0.52 0.43 -0.55 8.43 8.82 1y1sA1 GLY 1218 HA2 -0.04 0.35 0.99 -0.51 4.01 4.80 1y1sA1 GLY 1218 HA3 -0.01 0.07 0.29 -0.51 4.01 3.84 1y1sA1 VAL 1219 H -0.02 0.70 0.19 -0.55 8.24 8.56 1y1sA1 VAL 1219 HA -0.01 0.08 0.51 -0.75 4.13 3.96 1y1sA1 VAL 1219 HB -0.01 -0.04 0.26 -0.04 2.12 2.28 1y1sA1 VAL 1219 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 1y1sA1 VAL 1219 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.78 1y1sA1 ILE 1220 H 0.00 0.45 0.51 -0.55 8.25 8.67 1y1sA1 ILE 1220 HA 0.01 0.12 0.78 -0.75 4.18 4.33 1y1sA1 ILE 1220 HB 0.02 -0.06 0.17 -0.04 1.89 1.98 1y1sA1 ILE 1220 HG12 0.02 0.04 0.16 -0.04 1.49 1.67 1y1sA1 ILE 1220 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 1y1sA1 ILE 1220 HG23 0.01 0.06 0.00 -0.04 0.93 0.96 1y1sA1 ILE 1220 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 1y1sA1 VAL 1221 H 0.00 0.22 0.11 -0.55 8.24 8.02 1y1sA1 VAL 1221 HA 0.01 0.12 0.50 -0.75 4.13 4.00 1y1sA1 VAL 1221 HB 0.02 0.11 -0.20 -0.04 2.12 2.02 1y1sA1 VAL 1221 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1y1sA1 VAL 1221 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1y1sA1 ASN 1222 H 0.01 0.31 0.13 -0.55 8.53 8.43 1y1sA1 ASN 1222 HA -0.01 0.30 1.00 -0.75 4.76 5.30 1y1sA1 ASN 1222 HB2 -0.02 0.01 -0.03 -0.04 2.88 2.80 1y1sA1 ASN 1222 HB3 -0.00 -0.04 0.17 -0.04 2.79 2.87 1y1sA1 ASN 1222 HD21 -0.06 0.33 -0.06 -0.04 7.03 7.21 1y1sA1 ASN 1222 HD22 -0.06 0.45 0.11 -0.04 7.74 8.20 1y1sA1 ARG 1223 H 0.02 0.64 0.14 -0.55 8.46 8.70 1y1sA1 ARG 1223 HA 0.03 0.08 0.37 -0.75 4.34 4.07 1y1sA1 ARG 1223 HB2 0.07 0.05 0.08 -0.04 1.90 2.05 1y1sA1 ARG 1223 HB3 0.07 -0.01 0.14 -0.04 1.80 1.96 1y1sA1 ARG 1223 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.59 1y1sA1 ARG 1223 HG3 0.12 -0.00 -0.03 -0.04 1.67 1.71 1y1sA1 ARG 1223 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1y1sA1 ARG 1223 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1y1sA1 THR 1224 H 0.01 0.03 -0.74 -0.55 8.28 7.04 1y1sA1 THR 1224 HA 0.03 0.24 0.96 -0.75 4.39 4.86 1y1sA1 THR 1224 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 1y1sA1 THR 1224 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 1y1sA1 GLN 1225 H 0.02 0.48 0.06 -0.55 8.47 8.48 1y1sA1 GLN 1225 HA 0.01 0.16 0.91 -0.75 4.36 4.69 1y1sA1 GLN 1225 HB2 0.01 0.10 0.05 -0.04 2.15 2.27 1y1sA1 GLN 1225 HB3 0.01 -0.10 0.15 -0.04 2.02 2.03 1y1sA1 GLN 1225 HG2 0.01 0.08 -0.25 -0.04 2.40 2.20 1y1sA1 GLN 1225 HG3 0.01 -0.07 -0.08 -0.04 2.39 2.21 1y1sA1 GLN 1225 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1y1sA1 GLN 1225 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1y1sA1 GLN 1226 H 0.01 0.07 0.17 -0.55 8.47 8.18 1y1sA1 GLN 1226 HA 0.02 0.20 0.66 -0.75 4.36 4.48 1y1sA1 GLN 1226 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 1y1sA1 GLN 1226 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1y1sA1 GLN 1226 HG2 0.01 -0.14 0.12 -0.04 2.40 2.36 1y1sA1 GLN 1226 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 1y1sA1 GLN 1226 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1y1sA1 GLN 1226 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1y1sA1 GLU 1227 H 0.01 -0.04 0.03 -0.55 8.60 8.06 1y1sA1 GLU 1227 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1y1sA1 GLU 1227 HB2 0.01 0.01 -0.07 -0.04 2.09 2.00 1y1sA1 GLU 1227 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1y1sA1 GLU 1227 HG2 0.01 0.01 0.09 -0.04 2.34 2.40 1y1sA1 GLU 1227 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1y1sA1 ILE 1228 H 0.01 0.16 0.15 -0.55 8.25 8.02 1y1sA1 ILE 1228 HA 0.02 0.20 0.91 -0.75 4.18 4.55 1y1sA1 ILE 1228 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 1y1sA1 ILE 1228 HG12 0.02 0.12 -0.10 -0.04 1.49 1.49 1y1sA1 ILE 1228 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 1y1sA1 ILE 1228 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 1y1sA1 ILE 1228 HD13 0.02 0.11 -0.25 -0.04 0.88 0.73 1y1sA1 PRO 1229 HA 0.01 -0.03 0.41 -0.51 4.44 4.32 1y1sA1 PRO 1229 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1y1sA1 PRO 1229 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.92 1y1sA1 PRO 1229 HG2 0.01 0.10 -0.00 -0.04 2.03 2.10 1y1sA1 PRO 1229 HG3 0.01 0.01 0.00 -0.04 2.03 2.01 1y1sA1 PRO 1229 HD2 0.02 0.21 0.25 -0.04 3.68 4.12 1y1sA1 PRO 1229 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 1y1sA1 ASN 1230 H 0.01 0.04 0.16 -0.55 8.53 8.19 1y1sA1 ASN 1230 HA 0.01 0.24 0.39 -0.75 4.76 4.65 1y1sA1 ASN 1230 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 1y1sA1 ASN 1230 HB3 0.01 0.11 0.15 -0.04 2.79 3.02 1y1sA1 ASN 1230 HD21 0.00 0.08 0.10 -0.04 7.03 7.17 1y1sA1 ASN 1230 HD22 0.00 0.10 0.10 -0.04 7.74 7.91 1y1sA1 ALA 1231 H 0.00 0.10 0.20 -0.55 8.40 8.16 1y1sA1 ALA 1231 HA 0.00 0.21 0.70 -0.75 4.34 4.50 1y1sA1 ALA 1231 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1y1sA1 GLU 1232 H 0.00 -0.04 0.00 -0.55 8.60 8.02 1y1sA1 GLU 1232 HA 0.01 -0.03 0.32 -0.75 4.29 3.83 1y1sA1 GLU 1232 HB2 0.01 0.01 -0.11 -0.04 2.09 1.95 1y1sA1 GLU 1232 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 1y1sA1 GLU 1232 HG2 0.01 -0.15 0.13 -0.04 2.34 2.28 1y1sA1 GLU 1232 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 1y1sA1 THR 1233 H 0.01 0.20 -0.84 -0.55 8.28 7.10 1y1sA1 THR 1233 HA 0.01 0.06 0.38 -0.75 4.39 4.09 1y1sA1 THR 1233 HB 0.01 -0.04 0.12 -0.04 4.32 4.37 1y1sA1 THR 1233 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1y1sA1 MET 1234 H 0.00 0.19 0.03 -0.55 8.47 8.15 1y1sA1 MET 1234 HA 0.00 0.03 0.42 -0.75 4.52 4.22 1y1sA1 MET 1234 HB2 -0.01 0.03 0.12 -0.04 2.15 2.26 1y1sA1 MET 1234 HB3 -0.01 -0.05 0.13 -0.04 2.03 2.07 1y1sA1 MET 1234 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.63 1y1sA1 MET 1234 HG3 -0.00 -0.07 0.11 -0.04 2.56 2.56 1y1sA1 MET 1234 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 1y1sA1 LYS 1235 H 0.01 0.26 -1.51 -0.55 8.42 6.63 1y1sA1 LYS 1235 HA -0.00 0.20 0.65 -0.75 4.32 4.41 1y1sA1 LYS 1235 HB2 0.00 0.16 -0.46 -0.04 1.87 1.53 1y1sA1 LYS 1235 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 1y1sA1 LYS 1235 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1y1sA1 LYS 1235 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 1y1sA1 LYS 1235 HD2 -0.01 0.09 -0.04 -0.04 1.69 1.68 1y1sA1 LYS 1235 HD3 -0.00 -0.02 -0.14 -0.04 1.68 1.47 1y1sA1 LYS 1235 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1y1sA1 LYS 1235 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.95 1y1sA1 GLN 1236 H 0.00 0.10 0.12 -0.55 8.47 8.15 1y1sA1 GLN 1236 HA -0.00 0.07 0.34 -0.75 4.36 4.01 1y1sA1 GLN 1236 HB2 0.01 -0.05 0.15 -0.04 2.15 2.21 1y1sA1 GLN 1236 HB3 -0.01 0.10 0.00 -0.04 2.02 2.07 1y1sA1 GLN 1236 HG2 -0.03 0.06 0.06 -0.04 2.40 2.46 1y1sA1 GLN 1236 HG3 -0.01 -0.07 0.10 -0.04 2.39 2.37 1y1sA1 GLN 1236 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 1y1sA1 GLN 1236 HE22 -0.01 -0.05 0.04 -0.04 7.69 7.63 1y1sA1 THR 1237 H 0.03 0.21 -0.18 -0.55 8.28 7.79 1y1sA1 THR 1237 HA 0.10 0.11 0.40 -0.75 4.39 4.25 1y1sA1 THR 1237 HB 0.02 0.23 0.12 -0.04 4.32 4.66 1y1sA1 THR 1237 HG23 0.02 0.02 -0.29 -0.04 1.22 0.92 1y1sA1 GLU 1238 H 0.02 0.35 -0.17 -0.55 8.60 8.25 1y1sA1 GLU 1238 HA 0.01 -0.05 0.36 -0.75 4.29 3.86 1y1sA1 GLU 1238 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1y1sA1 GLU 1238 HB3 0.00 0.21 -0.04 -0.04 1.99 2.12 1y1sA1 GLU 1238 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 1y1sA1 GLU 1238 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.15 1y1sA1 SER 1239 H 0.01 0.50 -0.12 -0.55 8.46 8.31 1y1sA1 SER 1239 HA 0.00 -0.00 0.30 -0.75 4.49 4.04 1y1sA1 SER 1239 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1y1sA1 SER 1239 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1y1sA1 HIS 1240 H 0.12 0.58 -0.37 -0.55 8.41 8.19 1y1sA1 HIS 1240 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1y1sA1 HIS 1240 HB2 -0.01 0.12 0.14 -0.04 3.26 3.47 1y1sA1 HIS 1240 HB3 -0.01 0.10 0.14 -0.04 3.20 3.39 1y1sA1 HIS 1240 HD2 -0.01 -0.07 0.06 -0.04 6.97 6.90 1y1sA1 HIS 1240 HE1 -0.01 -0.12 0.10 -0.04 7.75 7.67 1y1sA1 ALA 1241 H 0.05 0.50 -0.06 -0.55 8.40 8.34 1y1sA1 ALA 1241 HA -0.06 0.04 0.44 -0.75 4.34 4.02 1y1sA1 ALA 1241 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 1y1sA1 VAL 1242 H 0.02 0.55 -0.22 -0.55 8.24 8.03 1y1sA1 VAL 1242 HA -0.01 -0.05 0.36 -0.75 4.13 3.69 1y1sA1 VAL 1242 HB -0.00 0.15 0.09 -0.04 2.12 2.32 1y1sA1 VAL 1242 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 1y1sA1 VAL 1242 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1y1sA1 LYS 1243 H 0.03 0.46 -0.27 -0.55 8.42 8.09 1y1sA1 LYS 1243 HA 0.00 0.07 0.44 -0.75 4.32 4.08 1y1sA1 LYS 1243 HB2 0.06 0.15 0.09 -0.04 1.87 2.14 1y1sA1 LYS 1243 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1y1sA1 LYS 1243 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1y1sA1 LYS 1243 HG3 0.01 0.11 0.04 -0.04 1.46 1.57 1y1sA1 LYS 1243 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1y1sA1 LYS 1243 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1y1sA1 LYS 1243 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.77 1y1sA1 LYS 1243 HE3 0.06 0.08 0.02 -0.04 2.99 3.11 1y1sA1 ILE 1244 H 0.02 0.28 -0.35 -0.55 8.25 7.65 1y1sA1 ILE 1244 HA 0.00 0.11 0.31 -0.75 4.18 3.84 1y1sA1 ILE 1244 HB -0.03 0.08 0.05 -0.04 1.89 1.95 1y1sA1 ILE 1244 HG12 -0.00 0.02 -0.18 -0.04 1.49 1.29 1y1sA1 ILE 1244 HG13 0.03 0.18 0.01 -0.04 1.21 1.39 1y1sA1 ILE 1244 HG23 -0.03 -0.05 -0.27 -0.04 0.93 0.53 1y1sA1 ILE 1244 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.57 1y1sA1 VAL 1245 H -0.01 0.47 -0.19 -0.55 8.24 7.96 1y1sA1 VAL 1245 HA -0.01 0.02 0.33 -0.75 4.13 3.71 1y1sA1 VAL 1245 HB -0.01 0.05 -0.02 -0.04 2.12 2.10 1y1sA1 VAL 1245 HG13 -0.01 0.06 -0.15 -0.04 0.97 0.84 1y1sA1 VAL 1245 HG23 -0.00 -0.02 -0.22 -0.04 0.95 0.66 1y1sA1 VAL 1246 H -0.01 0.40 -0.33 -0.55 8.24 7.75 1y1sA1 VAL 1246 HA -0.01 0.02 0.32 -0.75 4.13 3.70 1y1sA1 VAL 1246 HB -0.01 0.12 0.08 -0.04 2.12 2.27 1y1sA1 VAL 1246 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.73 1y1sA1 VAL 1246 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 1y1sA1 GLU 1247 H -0.01 0.44 -0.27 -0.55 8.60 8.22 1y1sA1 GLU 1247 HA -0.01 0.03 0.37 -0.75 4.29 3.93 1y1sA1 GLU 1247 HB2 -0.00 0.11 0.09 -0.04 2.09 2.25 1y1sA1 GLU 1247 HB3 -0.01 0.06 0.13 -0.04 1.99 2.13 1y1sA1 GLU 1247 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.29 1y1sA1 GLU 1247 HG3 -0.01 -0.07 -0.16 -0.04 2.34 2.06 1y1sA1 ALA 1248 H -0.01 0.57 -0.28 -0.55 8.40 8.12 1y1sA1 ALA 1248 HA -0.02 0.07 0.33 -0.75 4.34 3.96 1y1sA1 ALA 1248 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.19 1y1sA1 ALA 1249 H -0.01 0.59 -0.31 -0.55 8.40 8.12 1y1sA1 ALA 1249 HA -0.02 -0.07 0.24 -0.75 4.34 3.74 1y1sA1 ALA 1249 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 1y1sA1 ARG 1250 H -0.01 0.40 -0.47 -0.55 8.46 7.83 1y1sA1 ARG 1250 HA -0.01 0.03 0.29 -0.75 4.34 3.89 1y1sA1 ARG 1250 HB2 -0.01 0.12 0.02 -0.04 1.90 1.98 1y1sA1 ARG 1250 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1y1sA1 ARG 1250 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.50 1y1sA1 ARG 1250 HG3 -0.01 0.27 0.13 -0.04 1.67 2.02 1y1sA1 ARG 1250 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1y1sA1 ARG 1250 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1y1sA1 ARG 1251 H -0.02 0.46 -0.38 -0.55 8.46 7.97 1y1sA1 ARG 1251 HA -0.01 0.08 0.53 -0.75 4.34 4.18 1y1sA1 ARG 1251 HB2 -0.03 0.10 0.06 -0.04 1.90 1.99 1y1sA1 ARG 1251 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 1y1sA1 ARG 1251 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1y1sA1 ARG 1251 HG3 -0.02 0.00 -0.04 -0.04 1.67 1.58 1y1sA1 ARG 1251 HD2 -0.03 0.08 0.12 -0.04 3.22 3.35 1y1sA1 ARG 1251 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.08 1y1sA1 LEU 1252 H -0.02 0.52 -0.42 -0.55 8.37 7.90 1y1sA1 LEU 1252 HA -0.02 0.14 0.78 -0.75 4.35 4.50 1y1sA1 LEU 1252 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.67 1y1sA1 LEU 1252 HB3 -0.03 -0.08 0.07 -0.04 1.64 1.56 1y1sA1 LEU 1252 HG -0.03 0.13 -0.23 -0.04 1.64 1.47 1y1sA1 LEU 1252 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1y1sA1 LEU 1252 HD23 -0.03 0.03 -0.29 -0.04 0.89 0.56 1y1sA1 LEU 1253 H -0.02 0.28 -0.40 -0.55 8.37 7.68 1y1sA1 LEU 1253 HA -0.02 0.13 0.43 -0.75 4.35 4.14 1y1sA1 LEU 1253 HB2 -0.01 0.09 0.06 -0.04 1.64 1.74 1y1sA1 LEU 1253 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.61 1y1sA1 LEU 1253 HG -0.02 0.13 -0.05 -0.04 1.64 1.67 1y1sA1 LEU 1253 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1y1sA1 LEU 1253 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68