============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 6 1.000 53.056 53.752 13.843 -99.200 -91.000 PHE 7 1.000 53.633 53.663 5.673 -99.200 -91.000 PHE 21 1.000 56.884 57.262 6.309 -99.200 -91.000 PHE 24 1.000 58.731 67.352 5.448 -99.200 -91.000 PHE 35 1.000 52.219 58.748 3.737 -99.200 -91.000 PHE 45 1.000 39.850 55.103 1.278 -99.200 -91.000 TYR 47 0.840 49.098 54.894 2.302 -99.200 -91.000 PHE 52 1.000 56.875 50.294 0.995 -99.200 -91.000 HIS 53 0.900 53.362 48.867 -6.224 -99.200 -91.000 PHE 59 1.000 63.997 55.935 -8.923 -99.200 -91.000 PHE 66 1.000 44.241 52.457 -0.679 -99.200 -91.000 HIS 69 0.900 46.042 44.943 -2.877 -99.200 -91.000 TYR 78 0.840 41.960 64.908 0.118 -99.200 -91.000 PHE 82 1.000 46.153 64.628 -3.372 -99.200 -91.000 PHE 87 1.000 54.700 69.378 -8.839 -99.200 -91.000 HIS 91 0.900 61.429 64.228 -5.589 -99.200 -91.000 PHE 111 1.000 53.815 55.003 0.365 -99.200 -91.000 PHE 112 1.000 58.607 58.920 -5.364 -99.200 -91.000 TRP 120 1.040 65.392 61.208 -11.487 -99.200 -91.000 TRP6 120 1.020 67.279 60.677 -10.177 -99.200 -91.000 HIS 125 0.900 57.098 61.386 -9.346 -99.200 -91.000 PHE 128 1.000 53.157 62.835 0.497 -99.200 -91.000 PHE 144 1.000 64.971 42.235 2.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awrD1 VAL 1002 HA 0.02 -0.10 0.18 -0.75 4.13 3.49 1awrD1 VAL 1002 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 1awrD1 VAL 1002 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1awrD1 VAL 1002 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1awrD1 ASN 1003 H 0.04 0.04 0.07 -0.55 8.53 8.14 1awrD1 ASN 1003 HA 0.06 0.01 0.51 -0.75 4.76 4.58 1awrD1 ASN 1003 HB2 0.09 -0.05 0.17 -0.04 2.88 3.05 1awrD1 ASN 1003 HB3 0.10 0.07 0.03 -0.04 2.79 2.95 1awrD1 ASN 1003 HD21 0.11 -0.09 0.03 -0.04 7.03 7.04 1awrD1 ASN 1003 HD22 0.15 0.04 0.01 -0.04 7.74 7.90 1awrD1 PRO 1004 HA 0.03 0.08 0.44 -0.51 4.44 4.48 1awrD1 PRO 1004 HB2 0.04 -0.09 0.06 -0.04 2.28 2.25 1awrD1 PRO 1004 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1awrD1 PRO 1004 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 1awrD1 PRO 1004 HG3 0.03 0.14 0.13 -0.04 2.03 2.29 1awrD1 PRO 1004 HD2 0.04 0.02 0.31 -0.04 3.68 4.02 1awrD1 PRO 1004 HD3 0.04 0.23 0.32 -0.04 3.65 4.20 1awrD1 THR 1005 H 0.05 -0.08 0.26 -0.55 8.28 7.97 1awrD1 THR 1005 HA 0.04 0.42 1.17 -0.75 4.39 5.27 1awrD1 THR 1005 HB 0.05 -0.30 0.24 -0.04 4.32 4.27 1awrD1 THR 1005 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 1awrD1 VAL 1006 H 0.12 0.40 0.28 -0.55 8.24 8.48 1awrD1 VAL 1006 HA 0.11 0.20 1.14 -0.75 4.13 4.83 1awrD1 VAL 1006 HB 0.05 0.11 0.15 -0.04 2.12 2.39 1awrD1 VAL 1006 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 1awrD1 VAL 1006 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.02 1awrD1 PHE 1007 H -0.14 0.56 0.39 -0.55 8.34 8.60 1awrD1 PHE 1007 HA -0.05 0.17 0.86 -0.75 4.62 4.85 1awrD1 PHE 1007 HB2 -0.02 -0.02 -0.07 -0.04 3.15 3.00 1awrD1 PHE 1007 HB3 -0.02 -0.03 -0.23 -0.04 3.06 2.74 1awrD1 PHE 1007 HD2 0.08 -0.03 -0.44 -0.04 7.28 6.84 1awrD1 PHE 1007 HE2 0.05 0.04 -0.33 -0.04 7.38 7.10 1awrD1 PHE 1007 HZ 0.04 0.06 -0.22 -0.04 7.32 7.16 1awrD1 PHE 1008 H 0.29 0.55 0.31 -0.55 8.34 8.94 1awrD1 PHE 1008 HA 0.15 0.31 0.99 -0.75 4.62 5.31 1awrD1 PHE 1008 HB2 0.28 -0.03 0.10 -0.04 3.15 3.46 1awrD1 PHE 1008 HB3 0.26 0.02 -0.11 -0.04 3.06 3.20 1awrD1 PHE 1008 HD2 0.33 0.17 -0.05 -0.04 7.28 7.69 1awrD1 PHE 1008 HE2 -0.24 -0.02 -0.11 -0.04 7.38 6.97 1awrD1 PHE 1008 HZ -1.25 -0.01 -0.12 -0.04 7.32 5.90 1awrD1 ASP 1009 H 0.31 0.66 0.18 -0.55 8.40 9.00 1awrD1 ASP 1009 HA 0.21 0.08 0.87 -0.75 4.63 5.04 1awrD1 ASP 1009 HB2 0.21 -0.17 0.19 -0.04 2.71 2.90 1awrD1 ASP 1009 HB3 0.14 0.08 0.02 -0.04 2.70 2.90 1awrD1 ILE 1010 H 0.15 0.50 0.22 -0.55 8.25 8.58 1awrD1 ILE 1010 HA 0.16 0.33 0.85 -0.75 4.18 4.76 1awrD1 ILE 1010 HB 0.09 0.02 0.12 -0.04 1.89 2.08 1awrD1 ILE 1010 HG12 0.21 0.02 -0.09 -0.04 1.49 1.59 1awrD1 ILE 1010 HG13 0.08 -0.04 -0.14 -0.04 1.21 1.08 1awrD1 ILE 1010 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.86 1awrD1 ILE 1010 HD13 0.37 -0.00 -0.25 -0.04 0.88 0.96 1awrD1 ALA 1011 H 0.11 0.52 0.43 -0.55 8.40 8.92 1awrD1 ALA 1011 HA 0.05 0.14 0.94 -0.75 4.34 4.72 1awrD1 ALA 1011 HB3 0.05 -0.00 -0.16 -0.04 1.41 1.26 1awrD1 VAL 1012 H 0.02 0.57 0.07 -0.55 8.24 8.35 1awrD1 VAL 1012 HA -0.02 0.51 1.11 -0.75 4.13 4.98 1awrD1 VAL 1012 HB -0.07 0.01 0.13 -0.04 2.12 2.15 1awrD1 VAL 1012 HG13 -0.46 0.00 -0.12 -0.04 0.97 0.35 1awrD1 VAL 1012 HG23 0.11 -0.02 -0.12 -0.04 0.95 0.88 1awrD1 ASP 1013 H -0.02 0.39 0.17 -0.55 8.40 8.39 1awrD1 ASP 1013 HA -0.02 -0.01 0.37 -0.75 4.63 4.22 1awrD1 ASP 1013 HB2 -0.07 0.30 0.15 -0.04 2.71 3.05 1awrD1 ASP 1013 HB3 -0.04 -0.01 0.31 -0.04 2.70 2.92 1awrD1 GLY 1014 H 0.01 0.08 -0.18 -0.55 8.43 7.79 1awrD1 GLY 1014 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 1awrD1 GLY 1014 HA3 0.01 0.11 0.39 -0.51 4.01 4.00 1awrD1 GLU 1015 H -0.00 0.51 -0.27 -0.55 8.60 8.29 1awrD1 GLU 1015 HA 0.01 0.06 0.40 -0.75 4.29 4.02 1awrD1 GLU 1015 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 1awrD1 GLU 1015 HB3 -0.01 0.16 0.09 -0.04 1.99 2.19 1awrD1 GLU 1015 HG2 0.02 0.13 -0.16 -0.04 2.34 2.28 1awrD1 GLU 1015 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 1awrD1 PRO 1016 HA 0.05 0.18 0.78 -0.51 4.44 4.94 1awrD1 PRO 1016 HB2 0.03 -0.01 0.10 -0.04 2.28 2.36 1awrD1 PRO 1016 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 1awrD1 PRO 1016 HG2 0.03 -0.00 0.06 -0.04 2.03 2.07 1awrD1 PRO 1016 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 1awrD1 PRO 1016 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1awrD1 PRO 1016 HD3 0.02 0.12 0.21 -0.04 3.65 3.96 1awrD1 LEU 1017 H 0.06 0.43 0.19 -0.55 8.37 8.49 1awrD1 LEU 1017 HA 0.06 0.08 0.40 -0.75 4.35 4.13 1awrD1 LEU 1017 HB2 0.08 -0.05 -0.11 -0.04 1.64 1.53 1awrD1 LEU 1017 HB3 0.07 -0.09 -0.01 -0.04 1.64 1.57 1awrD1 LEU 1017 HG 0.06 -0.04 -0.22 -0.04 1.64 1.40 1awrD1 LEU 1017 HD13 0.15 0.02 -0.05 -0.04 0.93 1.00 1awrD1 LEU 1017 HD23 0.12 -0.01 -0.21 -0.04 0.89 0.75 1awrD1 GLY 1018 H 0.06 0.33 0.18 -0.55 8.43 8.45 1awrD1 GLY 1018 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1awrD1 GLY 1018 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 1awrD1 ARG 1019 H -0.01 0.14 0.17 -0.55 8.46 8.22 1awrD1 ARG 1019 HA 0.09 0.26 1.07 -0.75 4.34 5.00 1awrD1 ARG 1019 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1awrD1 ARG 1019 HB3 -0.07 -0.04 0.05 -0.04 1.80 1.71 1awrD1 ARG 1019 HG2 -0.05 -0.07 -0.30 -0.04 1.67 1.21 1awrD1 ARG 1019 HG3 0.13 0.09 -0.12 -0.04 1.67 1.73 1awrD1 ARG 1019 HD2 -0.29 -0.01 -0.12 -0.04 3.22 2.76 1awrD1 ARG 1019 HD3 -0.70 -0.02 -0.18 -0.04 3.22 2.28 1awrD1 VAL 1020 H 0.07 0.57 0.32 -0.55 8.24 8.65 1awrD1 VAL 1020 HA -0.17 0.32 1.02 -0.75 4.13 4.55 1awrD1 VAL 1020 HB -0.07 -0.00 -0.09 -0.04 2.12 1.92 1awrD1 VAL 1020 HG13 0.05 0.01 0.06 -0.04 0.97 1.04 1awrD1 VAL 1020 HG23 -0.41 -0.00 -0.10 -0.04 0.95 0.39 1awrD1 SER 1021 H -0.25 0.30 0.29 -0.55 8.46 8.26 1awrD1 SER 1021 HA -0.20 0.22 1.13 -0.75 4.49 4.89 1awrD1 SER 1021 HB2 -0.04 0.12 0.13 -0.04 3.95 4.12 1awrD1 SER 1021 HB3 -0.07 0.00 0.04 -0.04 3.93 3.87 1awrD1 PHE 1022 H 0.00 0.84 0.44 -0.55 8.34 9.07 1awrD1 PHE 1022 HA -0.19 0.22 0.95 -0.75 4.62 4.85 1awrD1 PHE 1022 HB2 -0.25 -0.06 -0.13 -0.04 3.15 2.66 1awrD1 PHE 1022 HB3 -0.44 -0.01 -0.16 -0.04 3.06 2.41 1awrD1 PHE 1022 HD2 -0.32 -0.01 -0.32 -0.04 7.28 6.59 1awrD1 PHE 1022 HE2 -0.92 -0.01 -0.20 -0.04 7.38 6.21 1awrD1 PHE 1022 HZ -0.28 -0.01 -0.16 -0.04 7.32 6.82 1awrD1 GLU 1023 H -0.14 0.44 0.27 -0.55 8.60 8.62 1awrD1 GLU 1023 HA -0.04 0.29 0.95 -0.75 4.29 4.74 1awrD1 GLU 1023 HB2 0.04 0.02 0.07 -0.04 2.09 2.19 1awrD1 GLU 1023 HB3 -0.01 -0.08 0.18 -0.04 1.99 2.04 1awrD1 GLU 1023 HG2 0.18 -0.06 -0.37 -0.04 2.34 2.05 1awrD1 GLU 1023 HG3 0.09 0.15 0.00 -0.04 2.34 2.55 1awrD1 LEU 1024 H -0.08 0.86 0.17 -0.55 8.37 8.78 1awrD1 LEU 1024 HA -0.42 0.23 0.95 -0.75 4.35 4.35 1awrD1 LEU 1024 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 1awrD1 LEU 1024 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 1awrD1 LEU 1024 HG -0.01 0.03 -0.19 -0.04 1.64 1.43 1awrD1 LEU 1024 HD13 0.17 0.05 -0.10 -0.04 0.93 1.01 1awrD1 LEU 1024 HD23 -0.36 -0.00 -0.25 -0.04 0.89 0.23 1awrD1 PHE 1025 H -0.47 0.50 0.05 -0.55 8.34 7.86 1awrD1 PHE 1025 HA -0.01 0.12 0.62 -0.75 4.62 4.59 1awrD1 PHE 1025 HB2 -0.01 0.00 0.12 -0.04 3.15 3.22 1awrD1 PHE 1025 HB3 -0.02 -0.05 0.12 -0.04 3.06 3.07 1awrD1 PHE 1025 HD2 -0.05 -0.01 -0.21 -0.04 7.28 6.97 1awrD1 PHE 1025 HE2 -0.07 0.04 -0.11 -0.04 7.38 7.20 1awrD1 PHE 1025 HZ -0.07 0.05 -0.11 -0.04 7.32 7.15 1awrD1 ALA 1026 H 0.09 0.70 -0.13 -0.55 8.40 8.51 1awrD1 ALA 1026 HA 0.07 0.08 -0.07 -0.75 4.34 3.65 1awrD1 ALA 1026 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1awrD1 ASP 1027 H 0.09 0.05 -0.30 -0.55 8.40 7.69 1awrD1 ASP 1027 HA 0.02 0.17 0.49 -0.75 4.63 4.56 1awrD1 ASP 1027 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1awrD1 ASP 1027 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 1awrD1 LYS 1028 H 0.08 0.02 -0.31 -0.55 8.42 7.66 1awrD1 LYS 1028 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1awrD1 LYS 1028 HB2 0.06 0.01 0.10 -0.04 1.87 2.01 1awrD1 LYS 1028 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1awrD1 LYS 1028 HG2 -0.04 0.06 -0.06 -0.04 1.46 1.38 1awrD1 LYS 1028 HG3 -0.02 -0.11 -0.11 -0.04 1.46 1.18 1awrD1 LYS 1028 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.54 1awrD1 LYS 1028 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 1awrD1 LYS 1028 HE2 -0.19 0.04 -0.04 -0.04 2.99 2.77 1awrD1 LYS 1028 HE3 -0.22 -0.06 -0.02 -0.04 2.99 2.65 1awrD1 VAL 1029 H 0.10 0.75 0.15 -0.55 8.24 8.70 1awrD1 VAL 1029 HA 0.01 0.19 0.85 -0.75 4.13 4.44 1awrD1 VAL 1029 HB 0.14 0.01 0.24 -0.04 2.12 2.47 1awrD1 VAL 1029 HG13 0.02 -0.08 0.02 -0.04 0.97 0.88 1awrD1 VAL 1029 HG23 0.11 0.08 0.03 -0.04 0.95 1.13 1awrD1 PRO 1030 HA 0.02 -0.02 0.55 -0.51 4.44 4.49 1awrD1 PRO 1030 HB2 -0.02 -0.00 -0.03 -0.04 2.28 2.19 1awrD1 PRO 1030 HB3 0.00 0.25 0.12 -0.04 2.02 2.35 1awrD1 PRO 1030 HG2 -0.04 -0.12 0.09 -0.04 2.03 1.93 1awrD1 PRO 1030 HG3 -0.01 0.12 0.02 -0.04 2.03 2.11 1awrD1 PRO 1030 HD2 -0.01 0.23 0.01 -0.04 3.68 3.87 1awrD1 PRO 1030 HD3 0.01 0.31 -0.57 -0.04 3.65 3.36 1awrD1 LYS 1031 H -0.09 0.20 -0.01 -0.55 8.42 7.97 1awrD1 LYS 1031 HA -0.20 0.14 0.50 -0.75 4.32 4.00 1awrD1 LYS 1031 HB2 -0.20 0.07 0.11 -0.04 1.87 1.81 1awrD1 LYS 1031 HB3 -0.19 -0.06 0.11 -0.04 1.79 1.61 1awrD1 LYS 1031 HG2 -0.34 0.05 -0.01 -0.04 1.46 1.13 1awrD1 LYS 1031 HG3 -0.80 -0.02 -0.21 -0.04 1.46 0.40 1awrD1 LYS 1031 HD2 -0.77 -0.01 0.13 -0.04 1.69 1.00 1awrD1 LYS 1031 HD3 -0.48 0.04 0.04 -0.04 1.68 1.23 1awrD1 LYS 1031 HE2 -1.83 -0.04 -0.02 -0.04 2.99 1.06 1awrD1 LYS 1031 HE3 -1.77 0.01 0.00 -0.04 2.99 1.18 1awrD1 THR 1032 H -0.10 0.07 -0.29 -0.55 8.28 7.41 1awrD1 THR 1032 HA -0.20 0.14 0.53 -0.75 4.39 4.11 1awrD1 THR 1032 HB -0.09 0.07 0.02 -0.04 4.32 4.27 1awrD1 THR 1032 HG23 -0.81 0.02 -0.14 -0.04 1.22 0.25 1awrD1 ALA 1033 H 0.06 0.63 0.03 -0.55 8.40 8.58 1awrD1 ALA 1033 HA 0.39 0.04 0.42 -0.75 4.34 4.44 1awrD1 ALA 1033 HB3 0.09 0.01 -0.04 -0.04 1.41 1.42 1awrD1 GLU 1034 H 0.05 0.41 -0.29 -0.55 8.60 8.22 1awrD1 GLU 1034 HA 0.07 0.01 0.31 -0.75 4.29 3.92 1awrD1 GLU 1034 HB2 0.04 0.04 0.12 -0.04 2.09 2.24 1awrD1 GLU 1034 HB3 0.06 0.14 0.09 -0.04 1.99 2.24 1awrD1 GLU 1034 HG2 0.04 0.03 -0.01 -0.04 2.34 2.36 1awrD1 GLU 1034 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.16 1awrD1 ASN 1035 H 0.11 0.26 -0.45 -0.55 8.53 7.90 1awrD1 ASN 1035 HA -0.02 0.02 0.43 -0.75 4.76 4.43 1awrD1 ASN 1035 HB2 0.31 0.07 0.15 -0.04 2.88 3.37 1awrD1 ASN 1035 HB3 0.24 0.15 0.18 -0.04 2.79 3.32 1awrD1 ASN 1035 HD21 0.44 0.33 0.08 -0.04 7.03 7.84 1awrD1 ASN 1035 HD22 0.51 -0.03 -0.02 -0.04 7.74 8.16 1awrD1 PHE 1036 H 0.39 0.45 -0.08 -0.55 8.34 8.55 1awrD1 PHE 1036 HA 0.32 0.03 0.34 -0.75 4.62 4.56 1awrD1 PHE 1036 HB2 0.64 0.05 0.07 -0.04 3.15 3.88 1awrD1 PHE 1036 HB3 0.20 0.13 0.05 -0.04 3.06 3.40 1awrD1 PHE 1036 HD2 0.13 0.03 -0.18 -0.04 7.28 7.22 1awrD1 PHE 1036 HE2 -1.15 -0.01 -0.16 -0.04 7.38 6.01 1awrD1 PHE 1036 HZ -1.73 -0.00 -0.17 -0.04 7.32 5.38 1awrD1 ARG 1037 H 0.20 0.42 -0.41 -0.55 8.46 8.12 1awrD1 ARG 1037 HA 0.08 0.00 0.37 -0.75 4.34 4.04 1awrD1 ARG 1037 HB2 0.10 0.12 0.04 -0.04 1.90 2.12 1awrD1 ARG 1037 HB3 0.03 0.12 0.05 -0.04 1.80 1.96 1awrD1 ARG 1037 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1awrD1 ARG 1037 HG3 0.06 -0.07 -0.06 -0.04 1.67 1.55 1awrD1 ARG 1037 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.13 1awrD1 ARG 1037 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 1awrD1 ALA 1038 H -0.05 0.61 -0.03 -0.55 8.40 8.38 1awrD1 ALA 1038 HA -0.14 0.02 0.61 -0.75 4.34 4.09 1awrD1 ALA 1038 HB3 -0.19 0.03 0.10 -0.04 1.41 1.31 1awrD1 LEU 1039 H -0.19 0.42 -0.27 -0.55 8.37 7.79 1awrD1 LEU 1039 HA -0.50 0.12 0.65 -0.75 4.35 3.87 1awrD1 LEU 1039 HB2 -0.52 0.10 0.13 -0.04 1.64 1.31 1awrD1 LEU 1039 HB3 -1.13 -0.13 0.08 -0.04 1.64 0.42 1awrD1 LEU 1039 HG -0.15 0.23 0.03 -0.04 1.64 1.70 1awrD1 LEU 1039 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.96 1awrD1 LEU 1039 HD23 -0.21 -0.02 -0.14 -0.04 0.89 0.48 1awrD1 SER 1040 H -0.20 0.37 -0.18 -0.55 8.46 7.92 1awrD1 SER 1040 HA -0.01 -0.01 0.46 -0.75 4.49 4.18 1awrD1 SER 1040 HB2 -0.07 0.13 0.18 -0.04 3.95 4.15 1awrD1 SER 1040 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1awrD1 THR 1041 H -0.16 0.06 -0.41 -0.55 8.28 7.21 1awrD1 THR 1041 HA -0.12 0.21 0.70 -0.75 4.39 4.43 1awrD1 THR 1041 HB -0.09 0.03 0.08 -0.04 4.32 4.30 1awrD1 THR 1041 HG23 -0.06 0.00 0.01 -0.04 1.22 1.13 1awrD1 GLY 1042 H -0.24 0.18 -0.12 -0.55 8.43 7.70 1awrD1 GLY 1042 HA2 -0.33 0.36 0.49 -0.51 4.01 4.02 1awrD1 GLY 1042 HA3 -0.19 0.15 0.57 -0.51 4.01 4.03 1awrD1 GLU 1043 H -0.20 0.10 0.02 -0.55 8.60 7.98 1awrD1 GLU 1043 HA -0.12 0.16 0.48 -0.75 4.29 4.06 1awrD1 GLU 1043 HB2 -0.10 0.02 0.12 -0.04 2.09 2.09 1awrD1 GLU 1043 HB3 -0.10 0.00 0.05 -0.04 1.99 1.90 1awrD1 GLU 1043 HG2 -0.17 -0.02 0.17 -0.04 2.34 2.28 1awrD1 GLU 1043 HG3 -0.16 0.05 -0.19 -0.04 2.34 2.00 1awrD1 LYS 1044 H -0.35 0.08 -0.28 -0.55 8.42 7.31 1awrD1 LYS 1044 HA -0.21 0.24 0.87 -0.75 4.32 4.45 1awrD1 LYS 1044 HB2 -0.76 -0.01 0.01 -0.04 1.87 1.07 1awrD1 LYS 1044 HB3 -0.48 0.06 0.11 -0.04 1.79 1.44 1awrD1 LYS 1044 HG2 -0.26 -0.09 -0.17 -0.04 1.46 0.90 1awrD1 LYS 1044 HG3 -0.35 -0.07 -0.04 -0.04 1.46 0.97 1awrD1 LYS 1044 HD2 -0.23 0.00 0.02 -0.04 1.69 1.45 1awrD1 LYS 1044 HD3 -0.18 0.07 0.08 -0.04 1.68 1.61 1awrD1 LYS 1044 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.84 1awrD1 LYS 1044 HE3 -0.13 0.11 -0.09 -0.04 2.99 2.83 1awrD1 GLY 1045 H -0.27 0.29 -0.32 -0.55 8.43 7.58 1awrD1 GLY 1045 HA2 -0.08 0.04 0.34 -0.51 4.01 3.81 1awrD1 GLY 1045 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 1awrD1 PHE 1046 H -0.79 0.01 -0.20 -0.55 8.34 6.81 1awrD1 PHE 1046 HA -0.24 0.24 0.74 -0.75 4.62 4.61 1awrD1 PHE 1046 HB2 -0.68 -0.19 0.20 -0.04 3.15 2.44 1awrD1 PHE 1046 HB3 -0.19 0.07 -0.00 -0.04 3.06 2.90 1awrD1 PHE 1046 HD2 -0.40 -0.04 -0.15 -0.04 7.28 6.64 1awrD1 PHE 1046 HE2 0.01 0.06 -0.22 -0.04 7.38 7.19 1awrD1 PHE 1046 HZ -0.04 0.15 -0.03 -0.04 7.32 7.36 1awrD1 GLY 1047 H -0.83 0.18 0.18 -0.55 8.43 7.41 1awrD1 GLY 1047 HA2 -0.77 -0.06 0.37 -0.51 4.01 3.03 1awrD1 GLY 1047 HA3 -0.49 0.35 1.00 -0.51 4.01 4.36 1awrD1 TYR 1048 H -0.44 0.41 0.12 -0.55 8.29 7.83 1awrD1 TYR 1048 HA 0.03 0.03 0.38 -0.75 4.56 4.24 1awrD1 TYR 1048 HB2 -0.26 0.08 -0.03 -0.04 3.06 2.80 1awrD1 TYR 1048 HB3 -0.27 -0.07 -0.01 -0.04 2.98 2.59 1awrD1 TYR 1048 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.03 1awrD1 TYR 1048 HE2 -0.39 0.09 0.06 -0.04 6.85 6.57 1awrD1 LYS 1049 H -0.09 0.13 -0.14 -0.55 8.42 7.77 1awrD1 LYS 1049 HA -0.04 0.09 0.34 -0.75 4.32 3.96 1awrD1 LYS 1049 HB2 -0.06 -0.00 0.08 -0.04 1.87 1.85 1awrD1 LYS 1049 HB3 -0.06 0.01 0.04 -0.04 1.79 1.73 1awrD1 LYS 1049 HG2 -0.00 0.04 -0.19 -0.04 1.46 1.27 1awrD1 LYS 1049 HG3 -0.00 0.05 0.06 -0.04 1.46 1.52 1awrD1 LYS 1049 HD2 -0.02 -0.04 0.08 -0.04 1.69 1.67 1awrD1 LYS 1049 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1awrD1 LYS 1049 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1awrD1 LYS 1049 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1awrD1 GLY 1050 H 0.01 0.57 0.20 -0.55 8.43 8.67 1awrD1 GLY 1050 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 1awrD1 GLY 1050 HA3 0.04 0.13 0.63 -0.51 4.01 4.31 1awrD1 SER 1051 H 0.08 0.56 -0.33 -0.55 8.46 8.22 1awrD1 SER 1051 HA 0.19 0.07 0.33 -0.75 4.49 4.33 1awrD1 SER 1051 HB2 0.15 -0.16 -0.06 -0.04 3.95 3.84 1awrD1 SER 1051 HB3 0.24 0.09 0.00 -0.04 3.93 4.21 1awrD1 CYS 1052 H 0.13 0.09 0.16 -0.55 8.50 8.33 1awrD1 CYS 1052 HA 0.16 0.24 1.09 -0.75 4.58 5.33 1awrD1 CYS 1052 HB2 0.15 0.09 0.12 -0.04 2.97 3.29 1awrD1 CYS 1052 HB3 0.11 0.04 -0.06 -0.04 2.97 3.03 1awrD1 PHE 1053 H 0.34 0.66 0.20 -0.55 8.34 8.98 1awrD1 PHE 1053 HA -0.06 0.13 0.92 -0.75 4.62 4.86 1awrD1 PHE 1053 HB2 0.06 0.02 0.15 -0.04 3.15 3.34 1awrD1 PHE 1053 HB3 -0.01 0.00 -0.02 -0.04 3.06 3.00 1awrD1 PHE 1053 HD2 0.05 0.02 -0.42 -0.04 7.28 6.89 1awrD1 PHE 1053 HE2 0.27 0.01 -0.27 -0.04 7.38 7.35 1awrD1 PHE 1053 HZ 0.68 -0.01 -0.19 -0.04 7.32 7.76 1awrD1 HIS 1054 H 0.01 0.14 -0.04 -0.55 8.41 7.97 1awrD1 HIS 1054 HA 0.07 0.10 0.57 -0.75 4.63 4.62 1awrD1 HIS 1054 HB2 0.03 0.07 0.03 -0.04 3.26 3.35 1awrD1 HIS 1054 HB3 0.03 0.02 -0.07 -0.04 3.20 3.14 1awrD1 HIS 1054 HD2 -0.00 0.16 -0.31 -0.04 6.97 6.77 1awrD1 HIS 1054 HE1 -0.15 -0.06 -0.19 -0.04 7.75 7.30 1awrD1 ARG 1055 H -0.40 0.27 -0.17 -0.55 8.46 7.61 1awrD1 ARG 1055 HA 0.00 0.34 0.85 -0.75 4.34 4.77 1awrD1 ARG 1055 HB2 -0.07 0.01 -0.22 -0.04 1.90 1.58 1awrD1 ARG 1055 HB3 -0.24 -0.10 0.11 -0.04 1.80 1.52 1awrD1 ARG 1055 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.38 1awrD1 ARG 1055 HG3 0.03 0.09 -0.00 -0.04 1.67 1.76 1awrD1 ARG 1055 HD2 0.06 0.04 -0.06 -0.04 3.22 3.22 1awrD1 ARG 1055 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.01 1awrD1 ILE 1056 H 0.04 1.15 0.23 -0.55 8.25 9.13 1awrD1 ILE 1056 HA 0.03 0.07 1.06 -0.75 4.18 4.59 1awrD1 ILE 1056 HB 0.07 0.09 0.08 -0.04 1.89 2.09 1awrD1 ILE 1056 HG12 0.10 -0.14 -0.03 -0.04 1.49 1.37 1awrD1 ILE 1056 HG13 0.12 0.02 -0.39 -0.04 1.21 0.92 1awrD1 ILE 1056 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1awrD1 ILE 1056 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1awrD1 ILE 1057 H 0.04 0.48 0.21 -0.55 8.25 8.42 1awrD1 ILE 1057 HA 0.08 0.46 1.01 -0.75 4.18 4.98 1awrD1 ILE 1057 HB 0.28 -0.21 0.15 -0.04 1.89 2.08 1awrD1 ILE 1057 HG12 0.10 0.03 -0.23 -0.04 1.49 1.35 1awrD1 ILE 1057 HG13 0.09 -0.14 -0.33 -0.04 1.21 0.80 1awrD1 ILE 1057 HG23 0.15 0.05 -0.03 -0.04 0.93 1.06 1awrD1 ILE 1057 HD13 0.23 0.01 -0.12 -0.04 0.88 0.96 1awrD1 PRO 1058 HA 0.04 -0.07 0.35 -0.51 4.44 4.25 1awrD1 PRO 1058 HB2 0.04 -0.01 0.00 -0.04 2.28 2.27 1awrD1 PRO 1058 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1awrD1 PRO 1058 HG2 0.03 0.09 -0.24 -0.04 2.03 1.87 1awrD1 PRO 1058 HG3 0.02 0.26 -0.02 -0.04 2.03 2.25 1awrD1 PRO 1058 HD2 0.06 0.15 -0.03 -0.04 3.68 3.82 1awrD1 PRO 1058 HD3 0.05 0.22 0.09 -0.04 3.65 3.97 1awrD1 GLY 1059 H 0.06 0.11 0.11 -0.55 8.43 8.16 1awrD1 GLY 1059 HA2 0.09 0.05 0.32 -0.51 4.01 3.96 1awrD1 GLY 1059 HA3 0.09 0.12 0.47 -0.51 4.01 4.19 1awrD1 PHE 1060 H 0.22 0.49 -0.36 -0.55 8.34 8.13 1awrD1 PHE 1060 HA 0.16 0.13 0.78 -0.75 4.62 4.94 1awrD1 PHE 1060 HB2 0.09 0.06 -0.11 -0.04 3.15 3.14 1awrD1 PHE 1060 HB3 0.06 0.02 0.16 -0.04 3.06 3.26 1awrD1 PHE 1060 HD2 0.14 0.02 -0.05 -0.04 7.28 7.35 1awrD1 PHE 1060 HE2 0.05 -0.03 -0.09 -0.04 7.38 7.27 1awrD1 PHE 1060 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.22 1awrD1 MET 1061 H 0.00 0.41 0.25 -0.55 8.47 8.59 1awrD1 MET 1061 HA -0.02 0.06 0.48 -0.75 4.52 4.29 1awrD1 MET 1061 HB2 -0.01 -0.01 -0.07 -0.04 2.15 2.02 1awrD1 MET 1061 HB3 -0.26 0.05 -0.12 -0.04 2.03 1.66 1awrD1 MET 1061 HG2 -1.12 -0.00 -0.23 -0.04 2.63 1.24 1awrD1 MET 1061 HG3 -1.71 -0.05 -0.23 -0.04 2.56 0.53 1awrD1 MET 1061 HE3 -0.15 0.00 -0.17 -0.04 2.10 1.75 1awrD1 CYS 1062 H 0.08 0.51 0.24 -0.55 8.50 8.79 1awrD1 CYS 1062 HA 0.08 0.17 0.86 -0.75 4.58 4.93 1awrD1 CYS 1062 HB2 0.15 -0.07 0.16 -0.04 2.97 3.16 1awrD1 CYS 1062 HB3 0.05 0.04 -0.02 -0.04 2.97 3.00 1awrD1 GLN 1063 H 0.04 0.90 0.31 -0.55 8.47 9.17 1awrD1 GLN 1063 HA -0.06 0.17 1.22 -0.75 4.36 4.94 1awrD1 GLN 1063 HB2 -0.12 -0.06 -0.04 -0.04 2.15 1.89 1awrD1 GLN 1063 HB3 -0.24 0.05 0.19 -0.04 2.02 1.97 1awrD1 GLN 1063 HG2 -0.24 -0.04 -0.11 -0.04 2.40 1.96 1awrD1 GLN 1063 HG3 -0.06 0.08 0.00 -0.04 2.39 2.37 1awrD1 GLN 1063 HE21 0.08 0.06 -0.07 -0.04 6.97 7.00 1awrD1 GLN 1063 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.65 1awrD1 GLY 1064 H -0.95 0.55 0.32 -0.55 8.43 7.80 1awrD1 GLY 1064 HA2 -0.46 0.09 0.80 -0.51 4.01 3.93 1awrD1 GLY 1064 HA3 -1.21 0.07 0.38 -0.51 4.01 2.75 1awrD1 GLY 1065 H -0.28 0.28 0.08 -0.55 8.43 7.96 1awrD1 GLY 1065 HA2 0.28 0.08 0.28 -0.51 4.01 4.15 1awrD1 GLY 1065 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 1awrD1 ASP 1066 H -0.02 0.17 -0.29 -0.55 8.40 7.70 1awrD1 ASP 1066 HA -0.29 0.13 0.50 -0.75 4.63 4.21 1awrD1 ASP 1066 HB2 -0.21 0.21 -0.00 -0.04 2.71 2.66 1awrD1 ASP 1066 HB3 -0.29 0.08 0.17 -0.04 2.70 2.62 1awrD1 PHE 1067 H -0.61 0.42 0.18 -0.55 8.34 7.78 1awrD1 PHE 1067 HA -0.18 0.19 0.67 -0.75 4.62 4.54 1awrD1 PHE 1067 HB2 0.01 0.15 0.14 -0.04 3.15 3.42 1awrD1 PHE 1067 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.05 1awrD1 PHE 1067 HD2 0.04 0.03 -0.24 -0.04 7.28 7.07 1awrD1 PHE 1067 HE2 -0.14 0.07 0.01 -0.04 7.38 7.27 1awrD1 PHE 1067 HZ 0.14 0.24 0.02 -0.04 7.32 7.68 1awrD1 THR 1068 H -0.49 -0.21 -0.06 -0.55 8.28 6.97 1awrD1 THR 1068 HA -0.08 0.39 1.02 -0.75 4.39 4.97 1awrD1 THR 1068 HB -0.10 0.15 0.04 -0.04 4.32 4.38 1awrD1 THR 1068 HG23 -0.15 0.04 -0.05 -0.04 1.22 1.02 1awrD1 ARG 1069 H -0.30 -0.25 0.07 -0.55 8.46 7.42 1awrD1 ARG 1069 HA -0.02 0.34 0.74 -0.75 4.34 4.64 1awrD1 ARG 1069 HB2 -0.15 -0.35 -0.01 -0.04 1.90 1.35 1awrD1 ARG 1069 HB3 -0.07 0.13 -0.03 -0.04 1.80 1.78 1awrD1 ARG 1069 HG2 -0.14 -0.19 -0.10 -0.04 1.67 1.20 1awrD1 ARG 1069 HG3 -0.10 0.12 -0.51 -0.04 1.67 1.14 1awrD1 ARG 1069 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 1awrD1 ARG 1069 HD3 -0.05 0.09 -0.20 -0.04 3.22 3.02 1awrD1 HIS 1070 H -0.36 -0.17 -0.10 -0.55 8.41 7.24 1awrD1 HIS 1070 HA -0.09 0.22 0.38 -0.75 4.63 4.39 1awrD1 HIS 1070 HB2 -0.02 0.20 0.13 -0.04 3.26 3.52 1awrD1 HIS 1070 HB3 -0.00 -0.04 0.14 -0.04 3.20 3.26 1awrD1 HIS 1070 HD2 -0.01 0.11 -0.50 -0.04 6.97 6.53 1awrD1 HIS 1070 HE1 0.08 0.06 -0.05 -0.04 7.75 7.80 1awrD1 ASN 1071 H -0.31 -0.39 0.01 -0.55 8.53 7.29 1awrD1 ASN 1071 HA -0.22 0.21 0.66 -0.75 4.76 4.66 1awrD1 ASN 1071 HB2 -0.06 0.05 0.04 -0.04 2.88 2.88 1awrD1 ASN 1071 HB3 -0.04 0.23 -0.27 -0.04 2.79 2.66 1awrD1 ASN 1071 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 1awrD1 ASN 1071 HD22 -0.02 0.10 -0.09 -0.04 7.74 7.68 1awrD1 GLY 1072 H -0.43 -0.26 0.13 -0.55 8.43 7.32 1awrD1 GLY 1072 HA2 -0.14 0.03 0.30 -0.51 4.01 3.69 1awrD1 GLY 1072 HA3 -0.07 0.35 0.86 -0.51 4.01 4.63 1awrD1 THR 1073 H -0.14 0.00 -0.06 -0.55 8.28 7.54 1awrD1 THR 1073 HA -0.06 0.28 0.71 -0.75 4.39 4.57 1awrD1 THR 1073 HB -0.07 -0.04 0.00 -0.04 4.32 4.18 1awrD1 THR 1073 HG23 -0.04 0.02 0.10 -0.04 1.22 1.26 1awrD1 GLY 1074 H -0.17 -0.18 -0.18 -0.55 8.43 7.36 1awrD1 GLY 1074 HA2 -0.14 0.45 0.98 -0.51 4.01 4.80 1awrD1 GLY 1074 HA3 -0.20 -0.28 0.38 -0.51 4.01 3.40 1awrD1 GLY 1075 H -0.36 0.04 0.20 -0.55 8.43 7.77 1awrD1 GLY 1075 HA2 -1.20 -0.02 0.45 -0.51 4.01 2.72 1awrD1 GLY 1075 HA3 -0.51 0.13 0.73 -0.51 4.01 3.85 1awrD1 LYS 1076 H -0.39 0.29 0.22 -0.55 8.42 7.98 1awrD1 LYS 1076 HA -0.02 0.19 0.43 -0.75 4.32 4.17 1awrD1 LYS 1076 HB2 -0.02 0.21 0.15 -0.04 1.87 2.17 1awrD1 LYS 1076 HB3 -0.09 0.08 0.16 -0.04 1.79 1.90 1awrD1 LYS 1076 HG2 -0.11 -0.28 -0.26 -0.04 1.46 0.77 1awrD1 LYS 1076 HG3 -0.13 0.05 -0.11 -0.04 1.46 1.22 1awrD1 LYS 1076 HD2 -0.19 -0.00 -0.05 -0.04 1.69 1.41 1awrD1 LYS 1076 HD3 -0.38 -0.05 -0.06 -0.04 1.68 1.14 1awrD1 LYS 1076 HE2 -0.92 0.05 -0.04 -0.04 2.99 2.04 1awrD1 LYS 1076 HE3 -0.20 0.12 0.03 -0.04 2.99 2.89 1awrD1 SER 1077 H 0.17 0.39 0.02 -0.55 8.46 8.48 1awrD1 SER 1077 HA 0.32 0.18 0.62 -0.75 4.49 4.85 1awrD1 SER 1077 HB2 0.63 -0.16 0.09 -0.04 3.95 4.46 1awrD1 SER 1077 HB3 0.48 0.21 0.03 -0.04 3.93 4.62 1awrD1 ILE 1078 H -0.12 0.08 0.06 -0.55 8.25 7.72 1awrD1 ILE 1078 HA 0.18 0.24 0.70 -0.75 4.18 4.55 1awrD1 ILE 1078 HB -0.31 0.05 0.12 -0.04 1.89 1.71 1awrD1 ILE 1078 HG12 -0.74 -0.07 0.03 -0.04 1.49 0.67 1awrD1 ILE 1078 HG13 -1.61 0.03 -0.30 -0.04 1.21 -0.71 1awrD1 ILE 1078 HG23 -0.31 -0.01 -0.08 -0.04 0.93 0.48 1awrD1 ILE 1078 HD13 -0.41 0.00 -0.06 -0.04 0.88 0.36 1awrD1 TYR 1079 H 0.08 -0.13 -0.37 -0.55 8.29 7.32 1awrD1 TYR 1079 HA 0.04 0.19 0.57 -0.75 4.56 4.61 1awrD1 TYR 1079 HB2 0.11 -0.05 -0.02 -0.04 3.06 3.06 1awrD1 TYR 1079 HB3 0.03 0.02 0.09 -0.04 2.98 3.08 1awrD1 TYR 1079 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1awrD1 TYR 1079 HE2 -0.25 0.01 0.00 -0.04 6.85 6.58 1awrD1 GLY 1080 H 0.23 0.05 -0.02 -0.55 8.43 8.14 1awrD1 GLY 1080 HA2 0.09 0.10 0.29 -0.51 4.01 3.99 1awrD1 GLY 1080 HA3 0.11 -0.06 0.35 -0.51 4.01 3.89 1awrD1 GLU 1081 H 0.09 -0.09 0.08 -0.55 8.60 8.14 1awrD1 GLU 1081 HA 0.04 0.22 0.78 -0.75 4.29 4.57 1awrD1 GLU 1081 HB2 0.02 0.03 -0.03 -0.04 2.09 2.07 1awrD1 GLU 1081 HB3 0.02 -0.04 0.12 -0.04 1.99 2.06 1awrD1 GLU 1081 HG2 -0.01 0.00 -0.10 -0.04 2.34 2.19 1awrD1 GLU 1081 HG3 -0.02 0.03 0.06 -0.04 2.34 2.36 1awrD1 LYS 1082 H 0.07 0.03 0.15 -0.55 8.42 8.12 1awrD1 LYS 1082 HA 0.02 0.34 0.76 -0.75 4.32 4.68 1awrD1 LYS 1082 HB2 -0.07 -0.04 -0.45 -0.04 1.87 1.27 1awrD1 LYS 1082 HB3 -0.02 0.04 -0.36 -0.04 1.79 1.41 1awrD1 LYS 1082 HG2 0.01 -0.11 0.11 -0.04 1.46 1.44 1awrD1 LYS 1082 HG3 -0.02 0.19 -0.02 -0.04 1.46 1.56 1awrD1 LYS 1082 HD2 -0.01 0.08 -0.05 -0.04 1.69 1.67 1awrD1 LYS 1082 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.43 1awrD1 LYS 1082 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1awrD1 LYS 1082 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 1awrD1 PHE 1083 H -0.20 0.50 0.17 -0.55 8.34 8.26 1awrD1 PHE 1083 HA -0.02 0.15 0.92 -0.75 4.62 4.91 1awrD1 PHE 1083 HB2 -0.16 0.03 0.05 -0.04 3.15 3.03 1awrD1 PHE 1083 HB3 -0.07 -0.09 -0.01 -0.04 3.06 2.85 1awrD1 PHE 1083 HD2 0.05 0.14 -0.14 -0.04 7.28 7.30 1awrD1 PHE 1083 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1awrD1 PHE 1083 HZ -0.12 -0.02 -0.03 -0.04 7.32 7.11 1awrD1 GLU 1084 H 0.10 0.13 0.10 -0.55 8.60 8.38 1awrD1 GLU 1084 HA -0.00 -0.04 0.34 -0.75 4.29 3.83 1awrD1 GLU 1084 HB2 0.03 0.04 -0.12 -0.04 2.09 2.00 1awrD1 GLU 1084 HB3 0.03 0.03 0.07 -0.04 1.99 2.07 1awrD1 GLU 1084 HG2 0.03 0.07 0.09 -0.04 2.34 2.48 1awrD1 GLU 1084 HG3 0.03 -0.04 0.11 -0.04 2.34 2.39 1awrD1 ASP 1085 H 0.01 0.01 0.17 -0.55 8.40 8.05 1awrD1 ASP 1085 HA -0.08 -0.00 0.45 -0.75 4.63 4.25 1awrD1 ASP 1085 HB2 0.06 0.06 0.14 -0.04 2.71 2.92 1awrD1 ASP 1085 HB3 -0.36 0.06 0.00 -0.04 2.70 2.37 1awrD1 GLU 1086 H -0.01 0.08 0.22 -0.55 8.60 8.34 1awrD1 GLU 1086 HA -0.06 0.10 0.36 -0.75 4.29 3.95 1awrD1 GLU 1086 HB2 -0.03 0.00 0.13 -0.04 2.09 2.15 1awrD1 GLU 1086 HB3 -0.08 -0.04 0.10 -0.04 1.99 1.93 1awrD1 GLU 1086 HG2 -0.07 0.10 0.04 -0.04 2.34 2.37 1awrD1 GLU 1086 HG3 -0.09 0.03 0.08 -0.04 2.34 2.32 1awrD1 ASN 1087 H -0.34 0.17 -0.03 -0.55 8.53 7.78 1awrD1 ASN 1087 HA -0.23 0.17 0.36 -0.75 4.76 4.31 1awrD1 ASN 1087 HB2 -0.06 -0.09 0.16 -0.04 2.88 2.85 1awrD1 ASN 1087 HB3 -0.08 0.27 0.03 -0.04 2.79 2.97 1awrD1 ASN 1087 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.94 1awrD1 ASN 1087 HD22 -0.05 0.08 -0.16 -0.04 7.74 7.57 1awrD1 PHE 1088 H 0.00 0.23 0.08 -0.55 8.34 8.09 1awrD1 PHE 1088 HA 0.06 0.19 0.88 -0.75 4.62 4.99 1awrD1 PHE 1088 HB2 0.04 0.04 0.09 -0.04 3.15 3.28 1awrD1 PHE 1088 HB3 0.06 -0.05 0.19 -0.04 3.06 3.22 1awrD1 PHE 1088 HD2 0.07 0.03 -0.19 -0.04 7.28 7.14 1awrD1 PHE 1088 HE2 0.04 -0.09 -0.36 -0.04 7.38 6.94 1awrD1 PHE 1088 HZ 0.00 -0.11 -0.09 -0.04 7.32 7.08 1awrD1 ILE 1089 H 0.01 0.06 -0.14 -0.55 8.25 7.63 1awrD1 ILE 1089 HA 0.06 0.11 0.37 -0.75 4.18 3.97 1awrD1 ILE 1089 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 1awrD1 ILE 1089 HG12 0.02 0.05 0.04 -0.04 1.49 1.56 1awrD1 ILE 1089 HG13 0.03 -0.12 0.03 -0.04 1.21 1.10 1awrD1 ILE 1089 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1awrD1 ILE 1089 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 1awrD1 LEU 1090 H 0.05 0.05 -0.08 -0.55 8.37 7.84 1awrD1 LEU 1090 HA 0.00 0.14 0.75 -0.75 4.35 4.50 1awrD1 LEU 1090 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1awrD1 LEU 1090 HB3 0.01 0.03 0.05 -0.04 1.64 1.70 1awrD1 LEU 1090 HG 0.05 -0.03 -0.00 -0.04 1.64 1.62 1awrD1 LEU 1090 HD13 0.17 0.00 -0.10 -0.04 0.93 0.96 1awrD1 LEU 1090 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1awrD1 LYS 1091 H -0.01 0.13 0.20 -0.55 8.42 8.19 1awrD1 LYS 1091 HA 0.04 0.19 0.87 -0.75 4.32 4.66 1awrD1 LYS 1091 HB2 0.02 0.00 0.07 -0.04 1.87 1.93 1awrD1 LYS 1091 HB3 0.06 -0.02 -0.00 -0.04 1.79 1.79 1awrD1 LYS 1091 HG2 0.09 -0.01 0.00 -0.04 1.46 1.51 1awrD1 LYS 1091 HG3 0.07 0.09 -0.25 -0.04 1.46 1.33 1awrD1 LYS 1091 HD2 0.05 0.05 -0.01 -0.04 1.69 1.73 1awrD1 LYS 1091 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 1awrD1 LYS 1091 HE2 0.06 -0.00 0.00 -0.04 2.99 3.01 1awrD1 LYS 1091 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 1awrD1 HIS 1092 H 0.22 0.19 0.03 -0.55 8.41 8.31 1awrD1 HIS 1092 HA -0.01 0.11 0.55 -0.75 4.63 4.52 1awrD1 HIS 1092 HB2 -0.14 0.03 -0.14 -0.04 3.26 2.96 1awrD1 HIS 1092 HB3 -0.09 -0.03 0.07 -0.04 3.20 3.11 1awrD1 HIS 1092 HD2 0.12 0.01 -0.11 -0.04 6.97 6.94 1awrD1 HIS 1092 HE1 0.23 0.24 -0.06 -0.04 7.75 8.10 1awrD1 THR 1093 H -0.00 0.43 0.04 -0.55 8.28 8.20 1awrD1 THR 1093 HA 0.03 0.07 0.34 -0.75 4.39 4.07 1awrD1 THR 1093 HB 0.01 0.03 0.04 -0.04 4.32 4.36 1awrD1 THR 1093 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1awrD1 GLY 1094 H 0.02 0.16 -0.12 -0.55 8.43 7.96 1awrD1 GLY 1094 HA2 0.04 -0.01 0.00 -0.51 4.01 3.53 1awrD1 GLY 1094 HA3 0.03 0.16 0.36 -0.51 4.01 4.05 1awrD1 PRO 1095 HA 0.04 0.08 0.11 -0.51 4.44 4.16 1awrD1 PRO 1095 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 1awrD1 PRO 1095 HB3 0.03 0.06 -0.04 -0.04 2.02 2.02 1awrD1 PRO 1095 HG2 0.03 0.08 -0.04 -0.04 2.03 2.05 1awrD1 PRO 1095 HG3 0.05 0.08 -0.44 -0.04 2.03 1.68 1awrD1 PRO 1095 HD2 0.03 0.15 0.09 -0.04 3.68 3.90 1awrD1 PRO 1095 HD3 0.04 0.07 0.05 -0.04 3.65 3.76 1awrD1 GLY 1096 H 0.03 0.86 0.31 -0.55 8.43 9.08 1awrD1 GLY 1096 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1awrD1 GLY 1096 HA3 -0.00 0.22 0.80 -0.51 4.01 4.52 1awrD1 ILE 1097 H 0.01 0.34 -0.09 -0.55 8.25 7.95 1awrD1 ILE 1097 HA -0.06 0.12 0.66 -0.75 4.18 4.15 1awrD1 ILE 1097 HB 0.00 0.00 0.19 -0.04 1.89 2.05 1awrD1 ILE 1097 HG12 0.01 0.18 0.01 -0.04 1.49 1.64 1awrD1 ILE 1097 HG13 -0.01 -0.29 0.16 -0.04 1.21 1.03 1awrD1 ILE 1097 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.52 1awrD1 ILE 1097 HD13 0.02 0.02 0.05 -0.04 0.88 0.92 1awrD1 LEU 1098 H -0.27 0.96 0.51 -0.55 8.37 9.03 1awrD1 LEU 1098 HA -0.32 0.27 0.95 -0.75 4.35 4.49 1awrD1 LEU 1098 HB2 -0.43 -0.00 -0.15 -0.04 1.64 1.01 1awrD1 LEU 1098 HB3 -0.78 -0.13 -0.11 -0.04 1.64 0.58 1awrD1 LEU 1098 HG -1.53 -0.02 -0.24 -0.04 1.64 -0.19 1awrD1 LEU 1098 HD13 -0.66 0.04 -0.12 -0.04 0.93 0.15 1awrD1 LEU 1098 HD23 -2.00 -0.01 -0.21 -0.04 0.89 -1.37 1awrD1 SER 1099 H -0.57 0.63 0.34 -0.55 8.46 8.31 1awrD1 SER 1099 HA 0.05 0.12 0.74 -0.75 4.49 4.65 1awrD1 SER 1099 HB2 -0.31 -0.02 -0.32 -0.04 3.95 3.26 1awrD1 SER 1099 HB3 -1.42 0.02 -0.16 -0.04 3.93 2.32 1awrD1 MET 1100 H 0.23 0.33 0.09 -0.55 8.47 8.58 1awrD1 MET 1100 HA 0.32 0.18 0.79 -0.75 4.52 5.05 1awrD1 MET 1100 HB2 0.12 -0.14 0.17 -0.04 2.15 2.25 1awrD1 MET 1100 HB3 0.08 0.02 -0.11 -0.04 2.03 1.98 1awrD1 MET 1100 HG2 -0.57 0.03 -0.02 -0.04 2.63 2.03 1awrD1 MET 1100 HG3 -0.23 -0.05 -0.04 -0.04 2.56 2.21 1awrD1 MET 1100 HE3 0.12 -0.03 -0.26 -0.04 2.10 1.90 1awrD1 ALA 1101 H 0.29 0.57 -0.13 -0.55 8.40 8.59 1awrD1 ALA 1101 HA 0.46 0.10 0.60 -0.75 4.34 4.76 1awrD1 ALA 1101 HB3 0.21 -0.02 -0.19 -0.04 1.41 1.37 1awrD1 ASN 1102 H 0.37 0.18 0.02 -0.55 8.53 8.57 1awrD1 ASN 1102 HA 0.06 0.24 0.58 -0.75 4.76 4.89 1awrD1 ASN 1102 HB2 0.01 0.00 -0.21 -0.04 2.88 2.64 1awrD1 ASN 1102 HB3 0.05 -0.08 -0.23 -0.04 2.79 2.49 1awrD1 ASN 1102 HD21 -0.38 0.20 0.08 -0.04 7.03 6.89 1awrD1 ASN 1102 HD22 0.13 -0.15 0.02 -0.04 7.74 7.70 1awrD1 ALA 1103 H 0.01 0.25 -0.08 -0.55 8.40 8.03 1awrD1 ALA 1103 HA 0.03 0.15 0.76 -0.75 4.34 4.53 1awrD1 ALA 1103 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1awrD1 GLY 1104 H -0.01 0.07 -0.36 -0.55 8.43 7.59 1awrD1 GLY 1104 HA2 -0.03 0.03 0.33 -0.51 4.01 3.83 1awrD1 GLY 1104 HA3 -0.01 0.17 0.49 -0.51 4.01 4.15 1awrD1 PRO 1105 HA 0.04 -0.11 0.35 -0.51 4.44 4.22 1awrD1 PRO 1105 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1awrD1 PRO 1105 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1awrD1 PRO 1105 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1awrD1 PRO 1105 HG3 -0.04 0.09 0.14 -0.04 2.03 2.17 1awrD1 PRO 1105 HD2 -0.02 0.15 0.11 -0.04 3.68 3.88 1awrD1 PRO 1105 HD3 -0.05 0.12 0.20 -0.04 3.65 3.87 1awrD1 ASN 1106 H 0.06 0.02 0.16 -0.55 8.53 8.22 1awrD1 ASN 1106 HA 0.00 -0.27 0.39 -0.75 4.76 4.12 1awrD1 ASN 1106 HB2 0.01 0.27 -0.12 -0.04 2.88 3.00 1awrD1 ASN 1106 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1awrD1 ASN 1106 HD21 0.05 0.04 -0.03 -0.04 7.03 7.05 1awrD1 ASN 1106 HD22 0.04 0.01 -0.27 -0.04 7.74 7.47 1awrD1 THR 1107 H -0.04 -0.07 -0.26 -0.55 8.28 7.36 1awrD1 THR 1107 HA -0.06 0.22 0.69 -0.75 4.39 4.49 1awrD1 THR 1107 HB -0.03 -0.06 0.07 -0.04 4.32 4.25 1awrD1 THR 1107 HG23 -0.01 0.09 -0.23 -0.04 1.22 1.02 1awrD1 ASN 1108 H -0.28 0.26 -0.08 -0.55 8.53 7.88 1awrD1 ASN 1108 HA -0.19 0.02 0.29 -0.75 4.76 4.11 1awrD1 ASN 1108 HB2 -1.62 0.16 0.09 -0.04 2.88 1.47 1awrD1 ASN 1108 HB3 -0.87 0.03 -0.08 -0.04 2.79 1.83 1awrD1 ASN 1108 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.87 1awrD1 ASN 1108 HD22 -0.09 0.07 -0.17 -0.04 7.74 7.51 1awrD1 GLY 1109 H -0.06 0.11 -0.00 -0.55 8.43 7.93 1awrD1 GLY 1109 HA2 0.03 0.19 0.82 -0.51 4.01 4.54 1awrD1 GLY 1109 HA3 -0.01 0.06 0.26 -0.51 4.01 3.81 1awrD1 SER 1110 H 0.03 0.05 0.11 -0.55 8.46 8.11 1awrD1 SER 1110 HA 0.38 0.20 0.83 -0.75 4.49 5.14 1awrD1 SER 1110 HB2 0.52 -0.01 0.16 -0.04 3.95 4.58 1awrD1 SER 1110 HB3 0.21 0.47 0.14 -0.04 3.93 4.70 1awrD1 GLN 1111 H 0.07 -0.04 0.14 -0.55 8.47 8.10 1awrD1 GLN 1111 HA 0.04 0.10 0.80 -0.75 4.36 4.54 1awrD1 GLN 1111 HB2 0.05 0.15 0.19 -0.04 2.15 2.51 1awrD1 GLN 1111 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1awrD1 GLN 1111 HG2 -0.02 -0.10 -0.20 -0.04 2.40 2.04 1awrD1 GLN 1111 HG3 -0.07 -0.03 -0.12 -0.04 2.39 2.13 1awrD1 GLN 1111 HE21 -0.09 0.22 -0.32 -0.04 6.97 6.74 1awrD1 GLN 1111 HE22 -0.12 0.56 -0.01 -0.04 7.69 8.08 1awrD1 PHE 1112 H -0.47 0.59 0.38 -0.55 8.34 8.29 1awrD1 PHE 1112 HA 0.20 -0.04 0.92 -0.75 4.62 4.94 1awrD1 PHE 1112 HB2 0.10 0.08 0.08 -0.04 3.15 3.37 1awrD1 PHE 1112 HB3 0.38 0.06 -0.22 -0.04 3.06 3.24 1awrD1 PHE 1112 HD2 -0.03 0.16 -0.27 -0.04 7.28 7.10 1awrD1 PHE 1112 HE2 -0.28 -0.01 -0.18 -0.04 7.38 6.87 1awrD1 PHE 1112 HZ -0.33 0.02 -0.17 -0.04 7.32 6.80 1awrD1 PHE 1113 H -0.05 0.66 0.32 -0.55 8.34 8.71 1awrD1 PHE 1113 HA 0.02 0.21 0.98 -0.75 4.62 5.08 1awrD1 PHE 1113 HB2 -0.11 0.03 -0.10 -0.04 3.15 2.92 1awrD1 PHE 1113 HB3 -0.12 0.02 -0.19 -0.04 3.06 2.73 1awrD1 PHE 1113 HD2 -0.08 -0.03 -0.44 -0.04 7.28 6.69 1awrD1 PHE 1113 HE2 -0.12 0.13 -0.25 -0.04 7.38 7.10 1awrD1 PHE 1113 HZ -0.18 -0.01 -0.16 -0.04 7.32 6.93 1awrD1 ILE 1114 H 0.32 0.76 0.34 -0.55 8.25 9.12 1awrD1 ILE 1114 HA 0.05 0.26 0.97 -0.75 4.18 4.71 1awrD1 ILE 1114 HB 0.24 -0.04 0.14 -0.04 1.89 2.19 1awrD1 ILE 1114 HG12 0.25 0.02 -0.13 -0.04 1.49 1.59 1awrD1 ILE 1114 HG13 0.59 -0.05 -0.22 -0.04 1.21 1.50 1awrD1 ILE 1114 HG23 0.12 0.02 -0.15 -0.04 0.93 0.88 1awrD1 ILE 1114 HD13 0.58 -0.00 -0.12 -0.04 0.88 1.29 1awrD1 CYS 1115 H 0.04 0.84 0.23 -0.55 8.50 9.06 1awrD1 CYS 1115 HA 0.09 0.12 0.63 -0.75 4.58 4.66 1awrD1 CYS 1115 HB2 0.06 -0.09 0.24 -0.04 2.97 3.14 1awrD1 CYS 1115 HB3 0.08 0.16 0.06 -0.04 2.97 3.23 1awrD1 THR 1116 H 0.07 0.70 0.19 -0.55 8.28 8.70 1awrD1 THR 1116 HA 0.04 0.07 0.82 -0.75 4.39 4.56 1awrD1 THR 1116 HB 0.04 -0.01 0.08 -0.04 4.32 4.38 1awrD1 THR 1116 HG23 0.02 0.01 -0.27 -0.04 1.22 0.95 1awrD1 ALA 1117 H 0.08 0.20 -0.16 -0.55 8.40 7.98 1awrD1 ALA 1117 HA 0.08 0.05 0.35 -0.75 4.34 4.06 1awrD1 ALA 1117 HB3 0.18 0.06 0.00 -0.04 1.41 1.61 1awrD1 LYS 1118 H 0.10 0.20 0.11 -0.55 8.42 8.28 1awrD1 LYS 1118 HA 0.02 0.06 0.34 -0.75 4.32 3.99 1awrD1 LYS 1118 HB2 0.06 0.05 0.13 -0.04 1.87 2.07 1awrD1 LYS 1118 HB3 0.11 -0.02 0.20 -0.04 1.79 2.04 1awrD1 LYS 1118 HG2 0.02 -0.10 -0.06 -0.04 1.46 1.29 1awrD1 LYS 1118 HG3 0.04 0.22 -0.01 -0.04 1.46 1.67 1awrD1 LYS 1118 HD2 0.07 0.04 0.05 -0.04 1.69 1.81 1awrD1 LYS 1118 HD3 0.11 -0.05 0.02 -0.04 1.68 1.72 1awrD1 LYS 1118 HE2 0.07 -0.09 0.00 -0.04 2.99 2.93 1awrD1 LYS 1118 HE3 0.05 0.05 0.03 -0.04 2.99 3.07 1awrD1 THR 1119 H -0.14 0.28 0.07 -0.55 8.28 7.95 1awrD1 THR 1119 HA -2.00 0.23 0.91 -0.75 4.39 2.79 1awrD1 THR 1119 HB -1.37 -0.06 0.13 -0.04 4.32 2.98 1awrD1 THR 1119 HG23 0.10 0.05 -0.24 -0.04 1.22 1.10 1awrD1 GLU 1120 H -0.17 0.26 -0.18 -0.55 8.60 7.97 1awrD1 GLU 1120 HA -0.04 -0.03 0.38 -0.75 4.29 3.86 1awrD1 GLU 1120 HB2 0.07 0.02 0.08 -0.04 2.09 2.23 1awrD1 GLU 1120 HB3 0.05 0.06 0.07 -0.04 1.99 2.12 1awrD1 GLU 1120 HG2 0.23 0.04 -0.19 -0.04 2.34 2.37 1awrD1 GLU 1120 HG3 0.14 0.04 -0.02 -0.04 2.34 2.45 1awrD1 TRP 1121 H 0.04 0.09 -0.39 -0.55 7.97 7.15 1awrD1 TRP 1121 HA 0.01 0.13 0.48 -0.75 4.62 4.49 1awrD1 TRP 1121 HB2 -0.01 0.05 0.02 -0.04 3.23 3.24 1awrD1 TRP 1121 HB3 -0.01 0.01 0.05 -0.04 3.23 3.24 1awrD1 TRP 1121 HD1 -0.01 0.02 -0.22 -0.04 7.22 6.97 1awrD1 TRP 1121 HE1 -0.10 0.02 -0.07 -0.04 10.20 10.00 1awrD1 TRP 1121 HE3 0.01 -0.04 -0.01 -0.04 7.59 7.51 1awrD1 TRP 1121 HZ2 -0.26 0.02 -0.03 -0.04 7.44 7.12 1awrD1 TRP 1121 HZ3 0.02 0.08 0.11 -0.04 7.13 7.30 1awrD1 TRP 1121 HH2 0.02 0.11 0.03 -0.04 7.19 7.31 1awrD1 LEU 1122 H -0.75 0.44 -0.17 -0.55 8.37 7.33 1awrD1 LEU 1122 HA 0.05 0.12 0.56 -0.75 4.35 4.33 1awrD1 LEU 1122 HB2 -1.25 0.08 0.05 -0.04 1.64 0.47 1awrD1 LEU 1122 HB3 -0.19 -0.09 0.09 -0.04 1.64 1.40 1awrD1 LEU 1122 HG -0.98 0.00 0.02 -0.04 1.64 0.65 1awrD1 LEU 1122 HD13 -0.44 -0.01 -0.06 -0.04 0.93 0.38 1awrD1 LEU 1122 HD23 0.26 0.01 -0.11 -0.04 0.89 1.01 1awrD1 ASP 1123 H -0.02 0.32 -0.42 -0.55 8.40 7.72 1awrD1 ASP 1123 HA 0.29 -0.02 0.52 -0.75 4.63 4.66 1awrD1 ASP 1123 HB2 0.08 0.24 0.22 -0.04 2.71 3.21 1awrD1 ASP 1123 HB3 0.10 0.02 0.05 -0.04 2.70 2.83 1awrD1 GLY 1124 H 0.16 0.18 0.22 -0.55 8.43 8.45 1awrD1 GLY 1124 HA2 -0.27 -0.02 0.36 -0.51 4.01 3.57 1awrD1 GLY 1124 HA3 -0.16 0.16 0.57 -0.51 4.01 4.07 1awrD1 LYS 1125 H -0.06 0.47 -0.44 -0.55 8.42 7.83 1awrD1 LYS 1125 HA -0.36 0.12 0.74 -0.75 4.32 4.07 1awrD1 LYS 1125 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1awrD1 LYS 1125 HB3 -0.23 -0.08 -0.01 -0.04 1.79 1.44 1awrD1 LYS 1125 HG2 -0.09 -0.02 -0.12 -0.04 1.46 1.18 1awrD1 LYS 1125 HG3 -0.00 0.19 -0.11 -0.04 1.46 1.49 1awrD1 LYS 1125 HD2 0.05 0.04 -0.01 -0.04 1.69 1.74 1awrD1 LYS 1125 HD3 0.11 -0.05 -0.03 -0.04 1.68 1.67 1awrD1 LYS 1125 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.80 1awrD1 LYS 1125 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1awrD1 HIS 1126 H 0.28 0.51 0.21 -0.55 8.41 8.86 1awrD1 HIS 1126 HA 0.35 0.11 0.92 -0.75 4.63 5.26 1awrD1 HIS 1126 HB2 0.50 -0.02 0.04 -0.04 3.26 3.74 1awrD1 HIS 1126 HB3 0.52 0.02 -0.05 -0.04 3.20 3.65 1awrD1 HIS 1126 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1awrD1 HIS 1126 HE1 0.06 0.05 -0.00 -0.04 7.75 7.81 1awrD1 VAL 1127 H 0.34 0.13 0.11 -0.55 8.24 8.28 1awrD1 VAL 1127 HA 0.15 0.18 0.50 -0.75 4.13 4.21 1awrD1 VAL 1127 HB -0.00 -0.08 0.20 -0.04 2.12 2.20 1awrD1 VAL 1127 HG13 -0.09 0.05 -0.08 -0.04 0.97 0.81 1awrD1 VAL 1127 HG23 -0.19 0.02 0.05 -0.04 0.95 0.79 1awrD1 VAL 1128 H 0.11 0.28 0.26 -0.55 8.24 8.35 1awrD1 VAL 1128 HA 0.03 0.10 0.77 -0.75 4.13 4.27 1awrD1 VAL 1128 HB -0.06 0.06 -0.03 -0.04 2.12 2.05 1awrD1 VAL 1128 HG13 -0.03 0.04 -0.04 -0.04 0.97 0.90 1awrD1 VAL 1128 HG23 -0.61 0.02 -0.26 -0.04 0.95 0.05 1awrD1 PHE 1129 H -0.01 0.41 0.29 -0.55 8.34 8.48 1awrD1 PHE 1129 HA 0.00 0.13 0.65 -0.75 4.62 4.65 1awrD1 PHE 1129 HB2 -0.10 -0.08 0.11 -0.04 3.15 3.04 1awrD1 PHE 1129 HB3 -0.04 0.01 -0.15 -0.04 3.06 2.84 1awrD1 PHE 1129 HD2 -0.14 0.02 -0.12 -0.04 7.28 6.99 1awrD1 PHE 1129 HE2 -0.08 -0.07 -0.44 -0.04 7.38 6.75 1awrD1 PHE 1129 HZ 0.05 0.05 -0.21 -0.04 7.32 7.17 1awrD1 GLY 1130 H -0.40 0.35 0.31 -0.55 8.43 8.14 1awrD1 GLY 1130 HA2 -1.95 0.10 0.56 -0.51 4.01 2.20 1awrD1 GLY 1130 HA3 -0.98 0.09 0.52 -0.51 4.01 3.13 1awrD1 LYS 1131 H -0.55 0.32 0.32 -0.55 8.42 7.96 1awrD1 LYS 1131 HA -0.12 0.28 0.88 -0.75 4.32 4.61 1awrD1 LYS 1131 HB2 0.05 0.01 -0.06 -0.04 1.87 1.83 1awrD1 LYS 1131 HB3 0.27 -0.11 -0.32 -0.04 1.79 1.58 1awrD1 LYS 1131 HG2 0.04 0.27 -0.25 -0.04 1.46 1.48 1awrD1 LYS 1131 HG3 0.14 -0.03 -0.10 -0.04 1.46 1.43 1awrD1 LYS 1131 HD2 0.40 -0.08 -0.02 -0.04 1.69 1.96 1awrD1 LYS 1131 HD3 0.04 -0.12 -0.16 -0.04 1.68 1.39 1awrD1 LYS 1131 HE2 0.12 -0.02 -0.05 -0.04 2.99 3.00 1awrD1 LYS 1131 HE3 0.10 -0.06 -0.04 -0.04 2.99 2.95 1awrD1 VAL 1132 H -0.01 0.68 0.29 -0.55 8.24 8.65 1awrD1 VAL 1132 HA -0.27 0.24 0.64 -0.75 4.13 3.99 1awrD1 VAL 1132 HB -0.06 -0.04 0.16 -0.04 2.12 2.14 1awrD1 VAL 1132 HG13 -0.17 -0.01 -0.32 -0.04 0.97 0.43 1awrD1 VAL 1132 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 1awrD1 LYS 1133 H -0.19 0.48 0.22 -0.55 8.42 8.37 1awrD1 LYS 1133 HA -0.04 0.15 0.74 -0.75 4.32 4.42 1awrD1 LYS 1133 HB2 -0.09 -0.11 0.01 -0.04 1.87 1.64 1awrD1 LYS 1133 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.70 1awrD1 LYS 1133 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.41 1awrD1 LYS 1133 HG3 -0.05 -0.09 -0.33 -0.04 1.46 0.95 1awrD1 LYS 1133 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1awrD1 LYS 1133 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1awrD1 LYS 1133 HE2 0.01 -0.11 -0.06 -0.04 2.99 2.79 1awrD1 LYS 1133 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1awrD1 GLU 1134 H -0.15 0.15 0.23 -0.55 8.60 8.28 1awrD1 GLU 1134 HA -0.07 0.22 0.96 -0.75 4.29 4.65 1awrD1 GLU 1134 HB2 -0.09 -0.03 -0.04 -0.04 2.09 1.88 1awrD1 GLU 1134 HB3 -0.07 0.03 0.07 -0.04 1.99 1.98 1awrD1 GLU 1134 HG2 -0.07 -0.11 -0.19 -0.04 2.34 1.93 1awrD1 GLU 1134 HG3 -0.07 0.05 -0.07 -0.04 2.34 2.21 1awrD1 GLY 1135 H -0.06 0.18 0.20 -0.55 8.43 8.20 1awrD1 GLY 1135 HA2 -0.05 0.06 0.41 -0.51 4.01 3.92 1awrD1 GLY 1135 HA3 -0.08 0.45 0.93 -0.51 4.01 4.80 1awrD1 MET 1136 H -0.06 0.21 -0.02 -0.55 8.47 8.05 1awrD1 MET 1136 HA -0.05 0.09 0.36 -0.75 4.52 4.17 1awrD1 MET 1136 HB2 -0.04 0.08 -0.02 -0.04 2.15 2.13 1awrD1 MET 1136 HB3 -0.03 0.05 -0.00 -0.04 2.03 2.01 1awrD1 MET 1136 HG2 -0.01 0.13 -0.10 -0.04 2.63 2.61 1awrD1 MET 1136 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1awrD1 MET 1136 HE3 0.00 0.02 -0.00 -0.04 2.10 2.07 1awrD1 ASN 1137 H -0.04 -0.03 -0.65 -0.55 8.53 7.27 1awrD1 ASN 1137 HA -0.03 0.17 0.56 -0.75 4.76 4.71 1awrD1 ASN 1137 HB2 -0.02 0.09 0.03 -0.04 2.88 2.94 1awrD1 ASN 1137 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1awrD1 ASN 1137 HD21 -0.01 0.05 -0.09 -0.04 7.03 6.94 1awrD1 ASN 1137 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.66 1awrD1 ILE 1138 H -0.04 0.53 -0.24 -0.55 8.25 7.96 1awrD1 ILE 1138 HA -0.01 0.20 0.57 -0.75 4.18 4.19 1awrD1 ILE 1138 HB -0.03 0.15 0.05 -0.04 1.89 2.03 1awrD1 ILE 1138 HG12 -0.02 -0.18 0.04 -0.04 1.49 1.28 1awrD1 ILE 1138 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.08 1awrD1 ILE 1138 HG23 0.02 0.02 -0.32 -0.04 0.93 0.61 1awrD1 ILE 1138 HD13 0.00 0.04 -0.17 -0.04 0.88 0.71 1awrD1 VAL 1139 H -0.04 0.34 -0.04 -0.55 8.24 7.95 1awrD1 VAL 1139 HA -0.07 0.11 0.35 -0.75 4.13 3.76 1awrD1 VAL 1139 HB -0.02 0.04 0.05 -0.04 2.12 2.14 1awrD1 VAL 1139 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1awrD1 VAL 1139 HG23 0.00 0.02 -0.06 -0.04 0.95 0.88 1awrD1 GLU 1140 H -0.04 0.36 -0.27 -0.55 8.60 8.11 1awrD1 GLU 1140 HA -0.05 0.03 0.33 -0.75 4.29 3.84 1awrD1 GLU 1140 HB2 -0.03 0.26 0.25 -0.04 2.09 2.53 1awrD1 GLU 1140 HB3 -0.04 0.04 -0.07 -0.04 1.99 1.88 1awrD1 GLU 1140 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1awrD1 GLU 1140 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.33 1awrD1 ALA 1141 H -0.07 0.06 -1.16 -0.55 8.40 6.68 1awrD1 ALA 1141 HA -0.18 0.08 0.51 -0.75 4.34 4.00 1awrD1 ALA 1141 HB3 -0.03 0.08 0.03 -0.04 1.41 1.45 1awrD1 MET 1142 H -0.11 0.31 -0.33 -0.55 8.47 7.80 1awrD1 MET 1142 HA 0.06 0.15 0.65 -0.75 4.52 4.63 1awrD1 MET 1142 HB2 -0.13 0.05 0.08 -0.04 2.15 2.12 1awrD1 MET 1142 HB3 -0.07 -0.04 -0.09 -0.04 2.03 1.79 1awrD1 MET 1142 HG2 0.02 -0.03 -0.08 -0.04 2.63 2.49 1awrD1 MET 1142 HG3 -0.02 0.24 -0.07 -0.04 2.56 2.67 1awrD1 MET 1142 HE3 -0.53 0.01 -0.08 -0.04 2.10 1.45 1awrD1 GLU 1143 H -0.13 0.47 -0.06 -0.55 8.60 8.34 1awrD1 GLU 1143 HA -0.05 0.03 0.30 -0.75 4.29 3.82 1awrD1 GLU 1143 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 1awrD1 GLU 1143 HB3 -0.08 0.15 0.07 -0.04 1.99 2.08 1awrD1 GLU 1143 HG2 -0.05 0.10 -0.40 -0.04 2.34 1.95 1awrD1 GLU 1143 HG3 -0.00 -0.10 -0.08 -0.04 2.34 2.13 1awrD1 ARG 1144 H -0.34 0.21 -0.54 -0.55 8.46 7.23 1awrD1 ARG 1144 HA -0.15 0.02 0.27 -0.75 4.34 3.73 1awrD1 ARG 1144 HB2 -0.22 -0.03 0.11 -0.04 1.90 1.72 1awrD1 ARG 1144 HB3 -0.25 0.03 0.06 -0.04 1.80 1.60 1awrD1 ARG 1144 HG2 -1.06 0.18 -0.26 -0.04 1.67 0.49 1awrD1 ARG 1144 HG3 -1.21 -0.00 -0.27 -0.04 1.67 0.15 1awrD1 ARG 1144 HD2 -0.30 0.04 0.02 -0.04 3.22 2.94 1awrD1 ARG 1144 HD3 -0.17 -0.06 -0.00 -0.04 3.22 2.94 1awrD1 PHE 1145 H -0.19 0.35 -0.94 -0.55 8.34 7.00 1awrD1 PHE 1145 HA 0.01 0.19 0.87 -0.75 4.62 4.94 1awrD1 PHE 1145 HB2 0.01 0.08 -0.07 -0.04 3.15 3.13 1awrD1 PHE 1145 HB3 0.02 -0.10 -0.03 -0.04 3.06 2.91 1awrD1 PHE 1145 HD2 0.00 0.02 -0.07 -0.04 7.28 7.19 1awrD1 PHE 1145 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.23 1awrD1 PHE 1145 HZ 0.00 -0.06 -0.02 -0.04 7.32 7.20 1awrD1 GLY 1146 H 0.03 0.45 -0.01 -0.55 8.43 8.36 1awrD1 GLY 1146 HA2 0.09 0.14 0.79 -0.51 4.01 4.51 1awrD1 GLY 1146 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1awrD1 SER 1147 H 0.06 0.43 0.27 -0.55 8.46 8.66 1awrD1 SER 1147 HA 0.04 0.15 0.76 -0.75 4.49 4.69 1awrD1 SER 1147 HB2 0.05 0.17 -0.10 -0.04 3.95 4.02 1awrD1 SER 1147 HB3 0.05 -0.10 0.03 -0.04 3.93 3.86 1awrD1 ARG 1148 H 0.03 0.16 0.18 -0.55 8.46 8.28 1awrD1 ARG 1148 HA 0.03 0.13 0.43 -0.75 4.34 4.18 1awrD1 ARG 1148 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 1awrD1 ARG 1148 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1awrD1 ARG 1148 HG2 0.02 -0.03 0.15 -0.04 1.67 1.77 1awrD1 ARG 1148 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1awrD1 ARG 1148 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 1awrD1 ARG 1148 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1awrD1 ASN 1149 H 0.03 0.04 -0.05 -0.55 8.53 8.01 1awrD1 ASN 1149 HA 0.04 0.18 0.58 -0.75 4.76 4.81 1awrD1 ASN 1149 HB2 0.03 0.06 0.15 -0.04 2.88 3.07 1awrD1 ASN 1149 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1awrD1 ASN 1149 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1awrD1 ASN 1149 HD22 0.04 0.05 0.02 -0.04 7.74 7.81 1awrD1 GLY 1150 H 0.06 0.33 -0.59 -0.55 8.43 7.68 1awrD1 GLY 1150 HA2 0.06 0.03 -0.15 -0.51 4.01 3.44 1awrD1 GLY 1150 HA3 0.05 0.15 0.57 -0.51 4.01 4.27 1awrD1 LYS 1151 H 0.05 -0.01 -0.43 -0.55 8.42 7.47 1awrD1 LYS 1151 HA 0.06 0.14 0.48 -0.75 4.32 4.25 1awrD1 LYS 1151 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 1awrD1 LYS 1151 HB3 0.04 -0.13 0.03 -0.04 1.79 1.69 1awrD1 LYS 1151 HG2 0.05 0.06 -0.34 -0.04 1.46 1.18 1awrD1 LYS 1151 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 1awrD1 LYS 1151 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1awrD1 LYS 1151 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 1awrD1 LYS 1151 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1awrD1 LYS 1151 HE3 0.03 0.07 -0.04 -0.04 2.99 3.01 1awrD1 THR 1152 H 0.07 0.14 0.29 -0.55 8.28 8.23 1awrD1 THR 1152 HA 0.09 0.29 1.12 -0.75 4.39 5.14 1awrD1 THR 1152 HB 0.10 0.19 0.14 -0.04 4.32 4.71 1awrD1 THR 1152 HG23 0.11 0.01 -0.04 -0.04 1.22 1.26 1awrD1 SER 1153 H 0.11 0.88 0.30 -0.55 8.46 9.20 1awrD1 SER 1153 HA 0.04 0.06 0.68 -0.75 4.49 4.52 1awrD1 SER 1153 HB2 0.05 -0.07 0.20 -0.04 3.95 4.08 1awrD1 SER 1153 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 1awrD1 LYS 1154 H 0.02 0.44 -0.37 -0.55 8.42 7.96 1awrD1 LYS 1154 HA -0.07 0.01 0.36 -0.75 4.32 3.86 1awrD1 LYS 1154 HB2 -0.23 -0.01 -0.35 -0.04 1.87 1.24 1awrD1 LYS 1154 HB3 -0.31 -0.04 -0.12 -0.04 1.79 1.28 1awrD1 LYS 1154 HG2 -0.23 -0.08 0.13 -0.04 1.46 1.24 1awrD1 LYS 1154 HG3 -0.19 0.39 0.30 -0.04 1.46 1.92 1awrD1 LYS 1154 HD2 -1.61 0.01 -0.06 -0.04 1.69 -0.01 1awrD1 LYS 1154 HD3 -0.97 -0.05 -0.05 -0.04 1.68 0.57 1awrD1 LYS 1154 HE2 -0.44 -0.02 -0.01 -0.04 2.99 2.49 1awrD1 LYS 1154 HE3 -0.25 -0.03 0.02 -0.04 2.99 2.70 1awrD1 LYS 1155 H -0.06 0.13 0.13 -0.55 8.42 8.07 1awrD1 LYS 1155 HA 0.05 0.21 0.87 -0.75 4.32 4.69 1awrD1 LYS 1155 HB2 -0.00 -0.14 0.21 -0.04 1.87 1.90 1awrD1 LYS 1155 HB3 0.04 0.06 0.00 -0.04 1.79 1.85 1awrD1 LYS 1155 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 1awrD1 LYS 1155 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.28 1awrD1 LYS 1155 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 1awrD1 LYS 1155 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1awrD1 LYS 1155 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1awrD1 LYS 1155 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1awrD1 ILE 1156 H 0.11 0.26 0.22 -0.55 8.25 8.29 1awrD1 ILE 1156 HA 0.09 0.31 1.02 -0.75 4.18 4.85 1awrD1 ILE 1156 HB 0.20 -0.07 0.18 -0.04 1.89 2.16 1awrD1 ILE 1156 HG12 0.14 0.07 -0.07 -0.04 1.49 1.59 1awrD1 ILE 1156 HG13 0.13 0.02 -0.07 -0.04 1.21 1.25 1awrD1 ILE 1156 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1awrD1 ILE 1156 HD13 0.25 0.03 -0.24 -0.04 0.88 0.87 1awrD1 THR 1157 H 0.12 0.74 0.39 -0.55 8.28 8.98 1awrD1 THR 1157 HA 0.20 0.21 1.05 -0.75 4.39 5.10 1awrD1 THR 1157 HB 0.08 -0.07 -0.02 -0.04 4.32 4.27 1awrD1 THR 1157 HG23 0.07 0.08 -0.28 -0.04 1.22 1.05 1awrD1 ILE 1158 H 0.08 0.74 0.06 -0.55 8.25 8.59 1awrD1 ILE 1158 HA 0.11 0.10 0.65 -0.75 4.18 4.29 1awrD1 ILE 1158 HB -0.12 0.11 0.10 -0.04 1.89 1.94 1awrD1 ILE 1158 HG12 -0.09 -0.04 -0.17 -0.04 1.49 1.14 1awrD1 ILE 1158 HG13 0.06 0.01 -0.21 -0.04 1.21 1.03 1awrD1 ILE 1158 HG23 -0.27 -0.06 -0.13 -0.04 0.93 0.43 1awrD1 ILE 1158 HD13 -0.93 -0.01 -0.14 -0.04 0.88 -0.24 1awrD1 ALA 1159 H 0.10 0.41 0.07 -0.55 8.40 8.42 1awrD1 ALA 1159 HA 0.05 -0.01 0.33 -0.75 4.34 3.96 1awrD1 ALA 1159 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1awrD1 ASP 1160 H 0.12 0.15 0.01 -0.55 8.40 8.12 1awrD1 ASP 1160 HA 0.03 0.20 0.67 -0.75 4.63 4.78 1awrD1 ASP 1160 HB2 0.08 0.08 -0.19 -0.04 2.71 2.64 1awrD1 ASP 1160 HB3 0.17 -0.09 -0.04 -0.04 2.70 2.70 1awrD1 CYS 1161 H -0.04 0.33 0.21 -0.55 8.50 8.45 1awrD1 CYS 1161 HA -0.45 -0.02 0.29 -0.75 4.58 3.65 1awrD1 CYS 1161 HB2 0.04 0.04 0.31 -0.04 2.97 3.32 1awrD1 CYS 1161 HB3 0.13 0.01 0.36 -0.04 2.97 3.43 1awrD1 GLY 1162 H -0.99 0.26 0.30 -0.55 8.43 7.46 1awrD1 GLY 1162 HA2 -0.18 0.16 0.20 -0.51 4.01 3.68 1awrD1 GLY 1162 HA3 -0.21 0.07 0.54 -0.51 4.01 3.90 1awrD1 GLN 1163 H -0.02 0.23 0.20 -0.55 8.47 8.34 1awrD1 GLN 1163 HA 0.08 0.16 1.15 -0.75 4.36 5.00 1awrD1 GLN 1163 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1awrD1 GLN 1163 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1awrD1 GLN 1163 HG2 0.05 0.00 -0.17 -0.04 2.40 2.24 1awrD1 GLN 1163 HG3 0.06 0.14 0.22 -0.04 2.39 2.77 1awrD1 GLN 1163 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1awrD1 GLN 1163 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1awrD1 LEU 1164 H 0.13 0.44 0.35 -0.55 8.37 8.74 1awrD1 LEU 1164 HA 0.11 0.25 0.97 -0.75 4.35 4.93 1awrD1 LEU 1164 HB2 0.12 -0.03 -0.03 -0.04 1.64 1.66 1awrD1 LEU 1164 HB3 0.05 0.02 -0.00 -0.04 1.64 1.67 1awrD1 LEU 1164 HG 0.47 -0.05 -0.48 -0.04 1.64 1.54 1awrD1 LEU 1164 HD13 -0.24 -0.01 -0.15 -0.04 0.93 0.49 1awrD1 LEU 1164 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 1awrD1 GLU 1165 H 0.07 0.04 0.22 -0.55 8.60 8.38 1awrD1 GLU 1165 HA 0.03 0.19 0.34 -0.75 4.29 4.09 1awrD1 GLU 1165 HB2 0.03 0.08 -0.31 -0.04 2.09 1.84 1awrD1 GLU 1165 HB3 0.03 -0.01 0.01 -0.04 1.99 1.99 1awrD1 GLU 1165 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1awrD1 GLU 1165 HG3 0.02 0.05 0.06 -0.04 2.34 2.43