============================================================================= 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 16.834 17.097 76.718 -99.200 -91.000 PHE 7 1.000 17.323 17.098 68.560 -99.200 -91.000 PHE 21 1.000 20.616 20.797 69.086 -99.200 -91.000 PHE 24 1.000 21.322 31.589 68.028 -99.200 -91.000 PHE 35 1.000 15.541 22.112 66.505 -99.200 -91.000 PHE 45 1.000 3.112 17.727 64.351 -99.200 -91.000 TYR 47 0.840 12.642 17.859 65.282 -99.200 -91.000 PHE 52 1.000 20.528 13.820 63.952 -99.200 -91.000 HIS 53 0.900 17.116 12.418 56.490 -99.200 -91.000 PHE 59 1.000 27.415 20.057 54.031 -99.200 -91.000 PHE 65 1.000 7.688 15.201 62.403 -99.200 -91.000 HIS 68 0.900 10.585 7.589 59.829 -99.200 -91.000 TYR 77 0.840 4.562 27.408 62.523 -99.200 -91.000 PHE 81 1.000 8.715 27.606 59.304 -99.200 -91.000 PHE 86 1.000 17.609 33.368 53.857 -99.200 -91.000 HIS 90 0.900 24.634 28.086 57.080 -99.200 -91.000 PHE 109 1.000 17.315 18.450 63.224 -99.200 -91.000 PHE 110 1.000 21.853 22.568 57.323 -99.200 -91.000 TRP 118 1.040 28.450 25.303 50.920 -99.200 -91.000 TRP6 118 1.020 30.358 24.577 52.121 -99.200 -91.000 HIS 123 0.900 20.159 25.241 53.263 -99.200 -91.000 PHE 126 1.000 16.706 26.306 63.569 -99.200 -91.000 PHE 140 1.000 29.230 6.219 65.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtC1 VAL 1002 HA 0.02 -0.09 0.13 -0.75 4.13 3.44 1awtC1 VAL 1002 HB 0.02 -0.09 0.07 -0.04 2.12 2.09 1awtC1 VAL 1002 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1awtC1 VAL 1002 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 1awtC1 ASN 1003 H 0.04 0.04 0.08 -0.55 8.53 8.14 1awtC1 ASN 1003 HA 0.06 -0.00 0.56 -0.75 4.76 4.62 1awtC1 ASN 1003 HB2 0.07 -0.05 0.18 -0.04 2.88 3.04 1awtC1 ASN 1003 HB3 0.09 0.03 0.04 -0.04 2.79 2.90 1awtC1 ASN 1003 HD21 0.29 -0.12 -0.01 -0.04 7.03 7.14 1awtC1 ASN 1003 HD22 0.26 0.02 -0.05 -0.04 7.74 7.93 1awtC1 PRO 1004 HA 0.03 0.00 0.43 -0.51 4.44 4.39 1awtC1 PRO 1004 HB2 0.03 -0.09 0.08 -0.04 2.28 2.26 1awtC1 PRO 1004 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 1awtC1 PRO 1004 HG2 0.03 -0.04 0.08 -0.04 2.03 2.06 1awtC1 PRO 1004 HG3 0.03 0.20 0.15 -0.04 2.03 2.36 1awtC1 PRO 1004 HD2 0.04 0.05 0.31 -0.04 3.68 4.04 1awtC1 PRO 1004 HD3 0.04 0.19 0.38 -0.04 3.65 4.23 1awtC1 THR 1005 H 0.04 -0.06 0.26 -0.55 8.28 7.97 1awtC1 THR 1005 HA 0.04 0.44 1.18 -0.75 4.39 5.29 1awtC1 THR 1005 HB 0.05 -0.29 0.25 -0.04 4.32 4.28 1awtC1 THR 1005 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 1awtC1 VAL 1006 H 0.11 0.36 0.30 -0.55 8.24 8.46 1awtC1 VAL 1006 HA 0.11 0.29 1.22 -0.75 4.13 5.00 1awtC1 VAL 1006 HB 0.04 0.08 0.18 -0.04 2.12 2.39 1awtC1 VAL 1006 HG13 0.07 -0.04 -0.16 -0.04 0.97 0.80 1awtC1 VAL 1006 HG23 0.25 -0.00 -0.14 -0.04 0.95 1.02 1awtC1 PHE 1007 H -0.15 0.44 0.39 -0.55 8.34 8.47 1awtC1 PHE 1007 HA -0.08 0.21 0.80 -0.75 4.62 4.79 1awtC1 PHE 1007 HB2 -0.03 -0.01 -0.11 -0.04 3.15 2.96 1awtC1 PHE 1007 HB3 -0.02 -0.02 -0.25 -0.04 3.06 2.72 1awtC1 PHE 1007 HD2 0.06 0.00 -0.46 -0.04 7.28 6.85 1awtC1 PHE 1007 HE2 0.05 0.05 -0.33 -0.04 7.38 7.10 1awtC1 PHE 1007 HZ 0.04 0.05 -0.24 -0.04 7.32 7.13 1awtC1 PHE 1008 H 0.24 0.57 0.32 -0.55 8.34 8.92 1awtC1 PHE 1008 HA 0.13 0.24 1.01 -0.75 4.62 5.25 1awtC1 PHE 1008 HB2 0.26 0.01 0.12 -0.04 3.15 3.50 1awtC1 PHE 1008 HB3 0.26 0.02 -0.06 -0.04 3.06 3.24 1awtC1 PHE 1008 HD2 0.36 0.15 -0.07 -0.04 7.28 7.67 1awtC1 PHE 1008 HE2 -0.14 -0.00 -0.12 -0.04 7.38 7.08 1awtC1 PHE 1008 HZ -0.90 0.01 -0.12 -0.04 7.32 6.27 1awtC1 ASP 1009 H 0.30 0.61 0.29 -0.55 8.40 9.05 1awtC1 ASP 1009 HA 0.20 0.11 0.90 -0.75 4.63 5.09 1awtC1 ASP 1009 HB2 0.21 -0.03 0.24 -0.04 2.71 3.09 1awtC1 ASP 1009 HB3 0.14 0.02 -0.00 -0.04 2.70 2.82 1awtC1 ILE 1010 H 0.13 0.70 0.27 -0.55 8.25 8.80 1awtC1 ILE 1010 HA 0.13 0.37 0.89 -0.75 4.18 4.82 1awtC1 ILE 1010 HB 0.06 -0.02 0.11 -0.04 1.89 1.99 1awtC1 ILE 1010 HG12 0.16 0.03 -0.11 -0.04 1.49 1.52 1awtC1 ILE 1010 HG13 0.04 0.02 -0.14 -0.04 1.21 1.08 1awtC1 ILE 1010 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1awtC1 ILE 1010 HD13 0.26 -0.00 -0.24 -0.04 0.88 0.86 1awtC1 ALA 1011 H 0.09 0.57 0.37 -0.55 8.40 8.88 1awtC1 ALA 1011 HA 0.06 0.18 0.93 -0.75 4.34 4.77 1awtC1 ALA 1011 HB3 0.05 -0.01 -0.26 -0.04 1.41 1.15 1awtC1 VAL 1012 H 0.06 0.68 0.27 -0.55 8.24 8.71 1awtC1 VAL 1012 HA 0.06 0.31 0.96 -0.75 4.13 4.70 1awtC1 VAL 1012 HB 0.03 0.01 0.20 -0.04 2.12 2.31 1awtC1 VAL 1012 HG13 -0.26 -0.00 -0.15 -0.04 0.97 0.52 1awtC1 VAL 1012 HG23 0.33 0.01 -0.07 -0.04 0.95 1.18 1awtC1 ASP 1013 H 0.01 0.99 0.34 -0.55 8.40 9.20 1awtC1 ASP 1013 HA -0.00 0.02 0.40 -0.75 4.63 4.29 1awtC1 ASP 1013 HB2 -0.05 0.16 -0.16 -0.04 2.71 2.61 1awtC1 ASP 1013 HB3 -0.03 0.01 0.28 -0.04 2.70 2.92 1awtC1 GLY 1014 H 0.02 0.10 -0.67 -0.55 8.43 7.33 1awtC1 GLY 1014 HA2 0.02 -0.00 0.17 -0.51 4.01 3.69 1awtC1 GLY 1014 HA3 0.01 0.19 0.64 -0.51 4.01 4.34 1awtC1 GLU 1015 H 0.01 0.60 -0.42 -0.55 8.60 8.24 1awtC1 GLU 1015 HA 0.02 0.13 0.48 -0.75 4.29 4.17 1awtC1 GLU 1015 HB2 -0.00 0.09 0.11 -0.04 2.09 2.25 1awtC1 GLU 1015 HB3 0.02 -0.11 0.22 -0.04 1.99 2.07 1awtC1 GLU 1015 HG2 0.02 0.03 -0.16 -0.04 2.34 2.19 1awtC1 GLU 1015 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 1awtC1 PRO 1016 HA 0.05 0.08 0.38 -0.51 4.44 4.43 1awtC1 PRO 1016 HB2 0.03 -0.00 0.18 -0.04 2.28 2.45 1awtC1 PRO 1016 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 1awtC1 PRO 1016 HG2 0.03 -0.00 0.09 -0.04 2.03 2.09 1awtC1 PRO 1016 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1awtC1 PRO 1016 HD2 0.02 0.05 0.16 -0.04 3.68 3.88 1awtC1 PRO 1016 HD3 0.02 0.32 0.41 -0.04 3.65 4.35 1awtC1 LEU 1017 H 0.06 0.25 0.61 -0.55 8.37 8.74 1awtC1 LEU 1017 HA 0.05 -0.02 0.30 -0.75 4.35 3.92 1awtC1 LEU 1017 HB2 0.10 -0.06 0.12 -0.04 1.64 1.75 1awtC1 LEU 1017 HB3 0.06 0.02 0.06 -0.04 1.64 1.75 1awtC1 LEU 1017 HG 0.04 -0.02 -0.21 -0.04 1.64 1.40 1awtC1 LEU 1017 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 1awtC1 LEU 1017 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1awtC1 GLY 1018 H 0.05 0.41 0.16 -0.55 8.43 8.51 1awtC1 GLY 1018 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 1awtC1 GLY 1018 HA3 0.01 0.06 0.47 -0.51 4.01 4.04 1awtC1 ARG 1019 H -0.01 0.14 0.19 -0.55 8.46 8.23 1awtC1 ARG 1019 HA 0.09 0.28 1.15 -0.75 4.34 5.10 1awtC1 ARG 1019 HB2 -0.02 -0.00 0.02 -0.04 1.90 1.86 1awtC1 ARG 1019 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 1awtC1 ARG 1019 HG2 -0.06 -0.06 -0.24 -0.04 1.67 1.27 1awtC1 ARG 1019 HG3 0.16 0.09 -0.13 -0.04 1.67 1.75 1awtC1 ARG 1019 HD2 -0.30 -0.02 -0.11 -0.04 3.22 2.75 1awtC1 ARG 1019 HD3 -0.82 -0.03 -0.17 -0.04 3.22 2.17 1awtC1 VAL 1020 H 0.07 0.61 0.33 -0.55 8.24 8.70 1awtC1 VAL 1020 HA -0.17 0.19 0.94 -0.75 4.13 4.33 1awtC1 VAL 1020 HB -0.10 0.05 0.02 -0.04 2.12 2.04 1awtC1 VAL 1020 HG13 0.01 -0.01 0.08 -0.04 0.97 1.02 1awtC1 VAL 1020 HG23 -0.48 0.01 0.01 -0.04 0.95 0.45 1awtC1 SER 1021 H -0.23 0.23 0.20 -0.55 8.46 8.11 1awtC1 SER 1021 HA -0.19 0.20 1.17 -0.75 4.49 4.92 1awtC1 SER 1021 HB2 -0.02 0.12 0.16 -0.04 3.95 4.17 1awtC1 SER 1021 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.83 1awtC1 PHE 1022 H 0.03 0.76 0.46 -0.55 8.34 9.03 1awtC1 PHE 1022 HA -0.18 0.15 1.09 -0.75 4.62 4.92 1awtC1 PHE 1022 HB2 -0.25 -0.09 -0.12 -0.04 3.15 2.65 1awtC1 PHE 1022 HB3 -0.39 0.00 -0.12 -0.04 3.06 2.51 1awtC1 PHE 1022 HD2 -0.33 -0.04 -0.28 -0.04 7.28 6.59 1awtC1 PHE 1022 HE2 -0.91 -0.01 -0.16 -0.04 7.38 6.26 1awtC1 PHE 1022 HZ -0.08 0.01 -0.13 -0.04 7.32 7.08 1awtC1 GLU 1023 H -0.11 0.60 0.37 -0.55 8.60 8.91 1awtC1 GLU 1023 HA -0.04 0.27 1.04 -0.75 4.29 4.80 1awtC1 GLU 1023 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1awtC1 GLU 1023 HB3 -0.07 -0.07 0.16 -0.04 1.99 1.96 1awtC1 GLU 1023 HG2 0.04 0.03 -0.15 -0.04 2.34 2.22 1awtC1 GLU 1023 HG3 0.04 0.09 0.02 -0.04 2.34 2.45 1awtC1 LEU 1024 H -0.08 0.87 0.28 -0.55 8.37 8.89 1awtC1 LEU 1024 HA -0.45 0.22 1.13 -0.75 4.35 4.50 1awtC1 LEU 1024 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.67 1awtC1 LEU 1024 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1awtC1 LEU 1024 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 1awtC1 LEU 1024 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 1awtC1 LEU 1024 HD23 -0.25 0.01 -0.30 -0.04 0.89 0.31 1awtC1 PHE 1025 H -0.36 0.65 0.19 -0.55 8.34 8.27 1awtC1 PHE 1025 HA -0.01 0.12 0.61 -0.75 4.62 4.59 1awtC1 PHE 1025 HB2 0.00 0.03 0.21 -0.04 3.15 3.36 1awtC1 PHE 1025 HB3 -0.01 -0.10 0.16 -0.04 3.06 3.06 1awtC1 PHE 1025 HD2 -0.05 -0.00 -0.26 -0.04 7.28 6.93 1awtC1 PHE 1025 HE2 -0.09 0.04 -0.15 -0.04 7.38 7.14 1awtC1 PHE 1025 HZ -0.09 0.05 -0.16 -0.04 7.32 7.09 1awtC1 ALA 1026 H 0.10 0.55 -0.08 -0.55 8.40 8.42 1awtC1 ALA 1026 HA 0.08 0.11 0.26 -0.75 4.34 4.03 1awtC1 ALA 1026 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1awtC1 ASP 1027 H 0.10 -0.11 -0.81 -0.55 8.40 7.03 1awtC1 ASP 1027 HA 0.03 0.24 0.79 -0.75 4.63 4.94 1awtC1 ASP 1027 HB2 0.02 0.05 -0.05 -0.04 2.71 2.69 1awtC1 ASP 1027 HB3 0.03 0.06 -0.05 -0.04 2.70 2.71 1awtC1 LYS 1028 H 0.07 -0.02 0.02 -0.55 8.42 7.93 1awtC1 LYS 1028 HA 0.02 0.14 0.57 -0.75 4.32 4.29 1awtC1 LYS 1028 HB2 0.06 0.02 0.11 -0.04 1.87 2.01 1awtC1 LYS 1028 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1awtC1 LYS 1028 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.35 1awtC1 LYS 1028 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 1awtC1 LYS 1028 HD2 -0.13 0.02 -0.02 -0.04 1.69 1.52 1awtC1 LYS 1028 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1awtC1 LYS 1028 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 1awtC1 LYS 1028 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1awtC1 VAL 1029 H 0.12 0.56 0.11 -0.55 8.24 8.48 1awtC1 VAL 1029 HA 0.05 0.21 0.97 -0.75 4.13 4.60 1awtC1 VAL 1029 HB 0.16 -0.00 0.30 -0.04 2.12 2.54 1awtC1 VAL 1029 HG13 0.06 -0.05 0.03 -0.04 0.97 0.96 1awtC1 VAL 1029 HG23 0.15 0.06 0.06 -0.04 0.95 1.18 1awtC1 PRO 1030 HA 0.03 0.11 0.38 -0.51 4.44 4.46 1awtC1 PRO 1030 HB2 -0.00 -0.12 0.10 -0.04 2.28 2.22 1awtC1 PRO 1030 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1awtC1 PRO 1030 HG2 0.01 0.07 -0.04 -0.04 2.03 2.03 1awtC1 PRO 1030 HG3 0.02 0.21 -0.22 -0.04 2.03 2.01 1awtC1 PRO 1030 HD2 0.02 0.08 -0.02 -0.04 3.68 3.72 1awtC1 PRO 1030 HD3 0.04 0.11 -1.36 -0.04 3.65 2.40 1awtC1 LYS 1031 H -0.01 0.20 -0.01 -0.55 8.42 8.04 1awtC1 LYS 1031 HA -0.07 0.10 0.34 -0.75 4.32 3.94 1awtC1 LYS 1031 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 1awtC1 LYS 1031 HB3 -0.05 0.03 -0.07 -0.04 1.79 1.66 1awtC1 LYS 1031 HG2 -0.51 -0.01 0.06 -0.04 1.46 0.96 1awtC1 LYS 1031 HG3 -0.24 0.02 0.02 -0.04 1.46 1.21 1awtC1 LYS 1031 HD2 -0.14 0.02 -0.04 -0.04 1.69 1.49 1awtC1 LYS 1031 HD3 -0.39 0.03 -0.08 -0.04 1.68 1.21 1awtC1 LYS 1031 HE2 -1.07 -0.01 -0.01 -0.04 2.99 1.86 1awtC1 LYS 1031 HE3 -0.34 0.02 -0.00 -0.04 2.99 2.62 1awtC1 THR 1032 H 0.03 0.04 -0.45 -0.55 8.28 7.34 1awtC1 THR 1032 HA 0.15 0.15 0.45 -0.75 4.39 4.38 1awtC1 THR 1032 HB -0.09 0.05 0.01 -0.04 4.32 4.25 1awtC1 THR 1032 HG23 -0.52 0.02 -0.11 -0.04 1.22 0.58 1awtC1 ALA 1033 H 0.04 0.63 0.03 -0.55 8.40 8.55 1awtC1 ALA 1033 HA 0.16 -0.00 0.37 -0.75 4.34 4.11 1awtC1 ALA 1033 HB3 0.09 0.01 -0.03 -0.04 1.41 1.44 1awtC1 GLU 1034 H 0.03 0.75 -0.06 -0.55 8.60 8.77 1awtC1 GLU 1034 HA 0.01 -0.02 0.31 -0.75 4.29 3.85 1awtC1 GLU 1034 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1awtC1 GLU 1034 HB3 0.02 0.09 0.08 -0.04 1.99 2.14 1awtC1 GLU 1034 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1awtC1 GLU 1034 HG3 -0.04 -0.00 -0.17 -0.04 2.34 2.09 1awtC1 ASN 1035 H 0.00 0.30 -0.54 -0.55 8.53 7.75 1awtC1 ASN 1035 HA -0.18 -0.05 0.35 -0.75 4.76 4.13 1awtC1 ASN 1035 HB2 -0.05 0.14 0.19 -0.04 2.88 3.12 1awtC1 ASN 1035 HB3 0.06 0.22 0.21 -0.04 2.79 3.24 1awtC1 ASN 1035 HD21 0.34 0.27 0.02 -0.04 7.03 7.61 1awtC1 ASN 1035 HD22 0.32 0.01 -0.08 -0.04 7.74 7.95 1awtC1 PHE 1036 H 0.14 0.56 0.01 -0.55 8.34 8.50 1awtC1 PHE 1036 HA 0.13 0.06 0.42 -0.75 4.62 4.48 1awtC1 PHE 1036 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 1awtC1 PHE 1036 HB3 0.13 0.01 0.03 -0.04 3.06 3.19 1awtC1 PHE 1036 HD2 0.09 0.03 -0.25 -0.04 7.28 7.11 1awtC1 PHE 1036 HE2 -0.97 0.00 -0.16 -0.04 7.38 6.21 1awtC1 PHE 1036 HZ -1.31 0.01 -0.16 -0.04 7.32 5.82 1awtC1 ARG 1037 H 0.14 0.70 -0.07 -0.55 8.46 8.68 1awtC1 ARG 1037 HA 0.07 0.01 0.45 -0.75 4.34 4.11 1awtC1 ARG 1037 HB2 0.08 -0.00 0.02 -0.04 1.90 1.96 1awtC1 ARG 1037 HB3 0.02 0.10 0.07 -0.04 1.80 1.95 1awtC1 ARG 1037 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1awtC1 ARG 1037 HG3 0.03 -0.07 -0.06 -0.04 1.67 1.53 1awtC1 ARG 1037 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1awtC1 ARG 1037 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1awtC1 ALA 1038 H -0.08 0.66 -0.13 -0.55 8.40 8.31 1awtC1 ALA 1038 HA -0.15 -0.03 0.49 -0.75 4.34 3.90 1awtC1 ALA 1038 HB3 -0.20 0.02 0.14 -0.04 1.41 1.33 1awtC1 LEU 1039 H -0.27 0.43 -0.24 -0.55 8.37 7.74 1awtC1 LEU 1039 HA -0.52 0.18 0.74 -0.75 4.35 4.00 1awtC1 LEU 1039 HB2 -0.85 0.10 0.13 -0.04 1.64 0.98 1awtC1 LEU 1039 HB3 -1.14 -0.15 0.15 -0.04 1.64 0.45 1awtC1 LEU 1039 HG -0.25 0.36 0.16 -0.04 1.64 1.87 1awtC1 LEU 1039 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1awtC1 LEU 1039 HD23 -0.22 -0.04 -0.04 -0.04 0.89 0.56 1awtC1 SER 1040 H -0.24 0.37 -0.24 -0.55 8.46 7.79 1awtC1 SER 1040 HA 0.01 -0.00 0.44 -0.75 4.49 4.19 1awtC1 SER 1040 HB2 -0.06 0.13 0.15 -0.04 3.95 4.12 1awtC1 SER 1040 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.80 1awtC1 THR 1041 H -0.17 0.27 -0.24 -0.55 8.28 7.59 1awtC1 THR 1041 HA -0.12 0.16 0.67 -0.75 4.39 4.36 1awtC1 THR 1041 HB -0.09 0.01 0.13 -0.04 4.32 4.33 1awtC1 THR 1041 HG23 -0.07 -0.00 0.00 -0.04 1.22 1.11 1awtC1 GLY 1042 H -0.25 0.13 -0.38 -0.55 8.43 7.37 1awtC1 GLY 1042 HA2 -0.33 0.24 0.16 -0.51 4.01 3.56 1awtC1 GLY 1042 HA3 -0.20 0.10 0.42 -0.51 4.01 3.83 1awtC1 GLU 1043 H -0.20 0.05 -0.22 -0.55 8.60 7.70 1awtC1 GLU 1043 HA -0.13 0.13 0.28 -0.75 4.29 3.82 1awtC1 GLU 1043 HB2 -0.11 0.01 0.03 -0.04 2.09 1.98 1awtC1 GLU 1043 HB3 -0.11 -0.01 0.05 -0.04 1.99 1.87 1awtC1 GLU 1043 HG2 -0.19 0.06 0.19 -0.04 2.34 2.35 1awtC1 GLU 1043 HG3 -0.16 0.03 -0.15 -0.04 2.34 2.02 1awtC1 LYS 1044 H -0.33 0.20 -0.11 -0.55 8.42 7.61 1awtC1 LYS 1044 HA -0.22 0.09 0.45 -0.75 4.32 3.88 1awtC1 LYS 1044 HB2 -0.49 0.04 0.05 -0.04 1.87 1.42 1awtC1 LYS 1044 HB3 -0.68 -0.01 0.05 -0.04 1.79 1.11 1awtC1 LYS 1044 HG2 -0.32 -0.07 0.05 -0.04 1.46 1.08 1awtC1 LYS 1044 HG3 -0.21 0.05 0.10 -0.04 1.46 1.36 1awtC1 LYS 1044 HD2 -0.18 0.01 -0.12 -0.04 1.69 1.36 1awtC1 LYS 1044 HD3 -0.22 -0.04 0.00 -0.04 1.68 1.39 1awtC1 LYS 1044 HE2 -0.17 -0.03 -0.02 -0.04 2.99 2.73 1awtC1 LYS 1044 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.86 1awtC1 GLY 1045 H -0.30 0.38 -0.84 -0.55 8.43 7.13 1awtC1 GLY 1045 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 1awtC1 GLY 1045 HA3 -0.05 0.11 0.81 -0.51 4.01 4.37 1awtC1 PHE 1046 H -1.05 0.10 -0.24 -0.55 8.34 6.60 1awtC1 PHE 1046 HA -0.23 0.21 0.72 -0.75 4.62 4.56 1awtC1 PHE 1046 HB2 -0.51 -0.06 0.07 -0.04 3.15 2.61 1awtC1 PHE 1046 HB3 -0.12 0.03 -0.03 -0.04 3.06 2.89 1awtC1 PHE 1046 HD2 -0.26 -0.01 -0.17 -0.04 7.28 6.79 1awtC1 PHE 1046 HE2 0.01 0.05 -0.24 -0.04 7.38 7.16 1awtC1 PHE 1046 HZ -0.05 0.01 -0.19 -0.04 7.32 7.05 1awtC1 GLY 1047 H -0.62 0.25 0.18 -0.55 8.43 7.69 1awtC1 GLY 1047 HA2 -0.90 0.00 0.41 -0.51 4.01 3.02 1awtC1 GLY 1047 HA3 -0.55 0.26 0.61 -0.51 4.01 3.82 1awtC1 TYR 1048 H -0.47 0.44 0.12 -0.55 8.29 7.83 1awtC1 TYR 1048 HA -0.03 0.05 0.49 -0.75 4.56 4.31 1awtC1 TYR 1048 HB2 -0.20 0.08 -0.02 -0.04 3.06 2.88 1awtC1 TYR 1048 HB3 -0.30 -0.04 0.02 -0.04 2.98 2.62 1awtC1 TYR 1048 HD2 0.03 -0.02 -0.13 -0.04 7.15 6.99 1awtC1 TYR 1048 HE2 -0.43 0.09 0.05 -0.04 6.85 6.52 1awtC1 LYS 1049 H -0.09 0.13 -0.16 -0.55 8.42 7.74 1awtC1 LYS 1049 HA -0.03 0.05 0.36 -0.75 4.32 3.95 1awtC1 LYS 1049 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 1awtC1 LYS 1049 HB3 -0.05 -0.00 0.11 -0.04 1.79 1.80 1awtC1 LYS 1049 HG2 -0.01 0.07 -0.15 -0.04 1.46 1.33 1awtC1 LYS 1049 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1awtC1 LYS 1049 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1awtC1 LYS 1049 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1awtC1 LYS 1049 HE2 0.01 -0.08 0.12 -0.04 2.99 3.00 1awtC1 LYS 1049 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 1awtC1 GLY 1050 H -0.01 0.70 0.37 -0.55 8.43 8.94 1awtC1 GLY 1050 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1awtC1 GLY 1050 HA3 -0.00 0.14 0.80 -0.51 4.01 4.43 1awtC1 SER 1051 H 0.03 0.42 -0.23 -0.55 8.46 8.14 1awtC1 SER 1051 HA -0.04 0.08 0.45 -0.75 4.49 4.22 1awtC1 SER 1051 HB2 0.13 -0.07 -0.10 -0.04 3.95 3.87 1awtC1 SER 1051 HB3 0.21 0.05 -0.03 -0.04 3.93 4.12 1awtC1 CYS 1052 H -0.00 0.10 0.18 -0.55 8.50 8.23 1awtC1 CYS 1052 HA 0.13 0.19 1.04 -0.75 4.58 5.18 1awtC1 CYS 1052 HB2 0.12 0.16 0.15 -0.04 2.97 3.36 1awtC1 CYS 1052 HB3 0.04 -0.01 -0.05 -0.04 2.97 2.90 1awtC1 PHE 1053 H 0.35 0.49 0.17 -0.55 8.34 8.79 1awtC1 PHE 1053 HA -0.06 0.13 0.93 -0.75 4.62 4.87 1awtC1 PHE 1053 HB2 0.04 -0.03 0.12 -0.04 3.15 3.24 1awtC1 PHE 1053 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.99 1awtC1 PHE 1053 HD2 0.03 0.02 -0.41 -0.04 7.28 6.88 1awtC1 PHE 1053 HE2 0.24 0.03 -0.25 -0.04 7.38 7.36 1awtC1 PHE 1053 HZ 0.64 -0.03 -0.18 -0.04 7.32 7.71 1awtC1 HIS 1054 H 0.07 0.15 0.02 -0.55 8.41 8.10 1awtC1 HIS 1054 HA 0.06 0.07 0.38 -0.75 4.63 4.38 1awtC1 HIS 1054 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 1awtC1 HIS 1054 HB3 0.03 0.12 0.04 -0.04 3.20 3.35 1awtC1 HIS 1054 HD2 -0.00 0.09 -0.38 -0.04 6.97 6.63 1awtC1 HIS 1054 HE1 -0.13 0.03 -0.13 -0.04 7.75 7.48 1awtC1 ARG 1055 H -0.34 0.29 -0.33 -0.55 8.46 7.53 1awtC1 ARG 1055 HA -0.00 0.36 0.89 -0.75 4.34 4.84 1awtC1 ARG 1055 HB2 -0.10 -0.02 -0.30 -0.04 1.90 1.44 1awtC1 ARG 1055 HB3 -0.28 -0.07 0.09 -0.04 1.80 1.49 1awtC1 ARG 1055 HG2 -0.01 -0.05 -0.22 -0.04 1.67 1.35 1awtC1 ARG 1055 HG3 0.03 0.05 -0.05 -0.04 1.67 1.66 1awtC1 ARG 1055 HD2 0.07 0.01 -0.10 -0.04 3.22 3.16 1awtC1 ARG 1055 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.04 1awtC1 ILE 1056 H 0.04 0.59 0.15 -0.55 8.25 8.49 1awtC1 ILE 1056 HA 0.03 0.09 1.03 -0.75 4.18 4.58 1awtC1 ILE 1056 HB 0.06 0.02 0.16 -0.04 1.89 2.09 1awtC1 ILE 1056 HG12 0.09 -0.03 -0.07 -0.04 1.49 1.44 1awtC1 ILE 1056 HG13 0.11 0.01 -0.34 -0.04 1.21 0.95 1awtC1 ILE 1056 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1awtC1 ILE 1056 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 1awtC1 ILE 1057 H 0.05 0.20 0.08 -0.55 8.25 8.03 1awtC1 ILE 1057 HA 0.09 0.35 0.95 -0.75 4.18 4.82 1awtC1 ILE 1057 HB 0.30 -0.10 0.11 -0.04 1.89 2.16 1awtC1 ILE 1057 HG12 0.10 -0.01 -0.29 -0.04 1.49 1.25 1awtC1 ILE 1057 HG13 0.10 -0.09 -0.38 -0.04 1.21 0.80 1awtC1 ILE 1057 HG23 0.17 0.04 -0.07 -0.04 0.93 1.02 1awtC1 ILE 1057 HD13 0.17 0.02 -0.14 -0.04 0.88 0.88 1awtC1 PRO 1058 HA 0.05 -0.05 0.34 -0.51 4.44 4.27 1awtC1 PRO 1058 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 1awtC1 PRO 1058 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1awtC1 PRO 1058 HG2 0.04 0.09 -0.11 -0.04 2.03 2.01 1awtC1 PRO 1058 HG3 0.03 0.21 -0.08 -0.04 2.03 2.14 1awtC1 PRO 1058 HD2 0.07 0.40 0.24 -0.04 3.68 4.35 1awtC1 PRO 1058 HD3 0.06 0.19 0.04 -0.04 3.65 3.89 1awtC1 GLY 1059 H 0.07 0.15 0.13 -0.55 8.43 8.23 1awtC1 GLY 1059 HA2 0.09 0.06 0.33 -0.51 4.01 3.98 1awtC1 GLY 1059 HA3 0.10 0.07 0.47 -0.51 4.01 4.15 1awtC1 PHE 1060 H 0.22 0.45 -0.36 -0.55 8.34 8.10 1awtC1 PHE 1060 HA 0.13 0.14 0.63 -0.75 4.62 4.76 1awtC1 PHE 1060 HB2 0.13 0.01 -0.17 -0.04 3.15 3.07 1awtC1 PHE 1060 HB3 0.08 0.23 0.06 -0.04 3.06 3.39 1awtC1 PHE 1060 HD2 0.11 0.02 -0.02 -0.04 7.28 7.35 1awtC1 PHE 1060 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.20 1awtC1 PHE 1060 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.23 1awtC1 CYS 1062 HA 0.08 -0.06 0.40 -0.75 4.58 4.25 1awtC1 CYS 1062 HB2 0.22 -0.13 0.14 -0.04 2.97 3.16 1awtC1 CYS 1062 HB3 0.15 0.00 -0.06 -0.04 2.97 3.02 1awtC1 GLN 1063 H 0.02 0.81 0.36 -0.55 8.47 9.10 1awtC1 GLN 1063 HA -0.09 0.29 1.12 -0.75 4.36 4.93 1awtC1 GLN 1063 HB2 -0.14 -0.04 0.05 -0.04 2.15 1.98 1awtC1 GLN 1063 HB3 -0.31 -0.05 0.20 -0.04 2.02 1.81 1awtC1 GLN 1063 HG2 -0.27 -0.09 -0.09 -0.04 2.40 1.91 1awtC1 GLN 1063 HG3 -0.09 0.14 0.01 -0.04 2.39 2.42 1awtC1 GLN 1063 HE21 0.09 0.02 -0.07 -0.04 6.97 6.96 1awtC1 GLN 1063 HE22 0.11 -0.02 -0.05 -0.04 7.69 7.69 1awtC1 GLY 1064 H -0.86 0.74 0.40 -0.55 8.43 8.16 1awtC1 GLY 1064 HA2 -0.48 0.04 0.73 -0.51 4.01 3.79 1awtC1 GLY 1064 HA3 -1.28 0.05 0.32 -0.51 4.01 2.60 1awtC1 GLY 1065 H -0.43 0.22 0.07 -0.55 8.43 7.74 1awtC1 GLY 1065 HA2 0.14 0.04 0.29 -0.51 4.01 3.98 1awtC1 GLY 1065 HA3 -0.02 0.35 0.66 -0.51 4.01 4.48 1awtC1 ASP 1066 H 0.00 0.16 -0.33 -0.55 8.40 7.69 1awtC1 ASP 1066 HA -0.15 0.14 0.60 -0.75 4.63 4.47 1awtC1 ASP 1066 HB2 -0.13 0.22 -0.04 -0.04 2.71 2.72 1awtC1 ASP 1066 HB3 -0.13 0.08 0.11 -0.04 2.70 2.73 1awtC1 PHE 1067 H -0.33 0.35 0.06 -0.55 8.34 7.87 1awtC1 PHE 1067 HA 0.27 0.17 0.53 -0.75 4.62 4.84 1awtC1 PHE 1067 HB2 0.12 0.10 0.11 -0.04 3.15 3.44 1awtC1 PHE 1067 HB3 0.16 0.02 -0.03 -0.04 3.06 3.17 1awtC1 PHE 1067 HD2 0.13 0.04 -0.17 -0.04 7.28 7.24 1awtC1 PHE 1067 HE2 -0.06 0.07 -0.01 -0.04 7.38 7.33 1awtC1 PHE 1067 HZ 0.20 0.19 -0.06 -0.04 7.32 7.61 1awtC1 THR 1068 H -0.37 -0.16 -0.14 -0.55 8.28 7.07 1awtC1 THR 1068 HA -0.08 0.32 0.82 -0.75 4.39 4.70 1awtC1 THR 1068 HB -0.17 0.13 0.03 -0.04 4.32 4.27 1awtC1 THR 1068 HG23 -0.30 0.04 -0.05 -0.04 1.22 0.87 1awtC1 ARG 1069 H -0.30 -0.19 -0.01 -0.55 8.46 7.40 1awtC1 ARG 1069 HA -0.32 0.35 0.76 -0.75 4.34 4.37 1awtC1 ARG 1069 HB2 -0.20 -0.16 0.01 -0.04 1.90 1.51 1awtC1 ARG 1069 HB3 -0.18 -0.14 -0.09 -0.04 1.80 1.35 1awtC1 ARG 1069 HG2 -0.12 0.05 -0.18 -0.04 1.67 1.38 1awtC1 ARG 1069 HG3 -0.13 0.09 -0.02 -0.04 1.67 1.57 1awtC1 ARG 1069 HD2 -0.11 0.07 -0.10 -0.04 3.22 3.05 1awtC1 ARG 1069 HD3 -0.16 0.10 -0.30 -0.04 3.22 2.82 1awtC1 HIS 1070 H -0.22 -0.04 -0.09 -0.55 8.41 7.52 1awtC1 HIS 1070 HA -0.09 0.18 0.38 -0.75 4.63 4.36 1awtC1 HIS 1070 HB2 -0.03 0.18 0.05 -0.04 3.26 3.42 1awtC1 HIS 1070 HB3 0.00 -0.04 0.16 -0.04 3.20 3.28 1awtC1 HIS 1070 HD2 0.03 0.26 0.11 -0.04 6.97 7.32 1awtC1 HIS 1070 HE1 0.02 -0.00 -0.11 -0.04 7.75 7.62 1awtC1 ASN 1071 H -0.24 -0.20 -0.42 -0.55 8.53 7.13 1awtC1 ASN 1071 HA -0.23 0.30 0.87 -0.75 4.76 4.95 1awtC1 ASN 1071 HB2 -0.06 0.04 0.15 -0.04 2.88 2.97 1awtC1 ASN 1071 HB3 -0.05 0.14 -0.11 -0.04 2.79 2.73 1awtC1 ASN 1071 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.88 1awtC1 ASN 1071 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1awtC1 GLY 1072 H -0.69 -0.02 -0.02 -0.55 8.43 7.15 1awtC1 GLY 1072 HA2 -0.20 0.06 0.27 -0.51 4.01 3.63 1awtC1 GLY 1072 HA3 -0.08 0.25 0.54 -0.51 4.01 4.20 1awtC1 THR 1073 H -0.17 -0.08 -0.44 -0.55 8.28 7.04 1awtC1 THR 1073 HA -0.06 0.25 0.61 -0.75 4.39 4.43 1awtC1 THR 1073 HB -0.10 -0.08 -0.04 -0.04 4.32 4.07 1awtC1 THR 1073 HG23 -0.07 -0.00 -0.05 -0.04 1.22 1.06 1awtC1 GLY 1074 H -0.17 -0.17 -0.17 -0.55 8.43 7.37 1awtC1 GLY 1074 HA2 -0.13 0.41 0.95 -0.51 4.01 4.73 1awtC1 GLY 1074 HA3 -0.19 -0.19 0.31 -0.51 4.01 3.43 1awtC1 GLY 1075 H -0.30 0.09 0.16 -0.55 8.43 7.83 1awtC1 GLY 1075 HA2 -0.88 -0.07 0.44 -0.51 4.01 2.99 1awtC1 GLY 1075 HA3 -0.32 0.19 0.81 -0.51 4.01 4.17 1awtC1 LYS 1076 H -0.33 0.27 0.16 -0.55 8.42 7.98 1awtC1 LYS 1076 HA 0.03 0.22 0.51 -0.75 4.32 4.32 1awtC1 LYS 1076 HB2 0.01 0.10 -0.02 -0.04 1.87 1.92 1awtC1 LYS 1076 HB3 -0.10 0.09 -0.07 -0.04 1.79 1.67 1awtC1 LYS 1076 HG2 -0.19 -0.22 -0.20 -0.04 1.46 0.81 1awtC1 LYS 1076 HG3 0.02 0.02 -0.30 -0.04 1.46 1.15 1awtC1 LYS 1076 HD2 -0.21 0.27 -0.08 -0.04 1.69 1.63 1awtC1 LYS 1076 HD3 -0.20 -0.05 -0.08 -0.04 1.68 1.31 1awtC1 LYS 1076 HE2 -0.39 -0.04 -0.07 -0.04 2.99 2.45 1awtC1 LYS 1076 HE3 -1.18 -0.07 -0.13 -0.04 2.99 1.56 1awtC1 SER 1077 H 0.20 0.59 0.08 -0.55 8.46 8.78 1awtC1 SER 1077 HA 0.23 0.19 0.57 -0.75 4.49 4.73 1awtC1 SER 1077 HB2 0.32 -0.06 -0.00 -0.04 3.95 4.17 1awtC1 SER 1077 HB3 0.55 0.21 -0.00 -0.04 3.93 4.64 1awtC1 ILE 1078 H -0.24 0.19 0.08 -0.55 8.25 7.72 1awtC1 ILE 1078 HA 0.11 0.11 0.16 -0.75 4.18 3.81 1awtC1 ILE 1078 HB -0.34 0.03 0.11 -0.04 1.89 1.65 1awtC1 ILE 1078 HG12 -1.29 -0.05 0.02 -0.04 1.49 0.13 1awtC1 ILE 1078 HG13 -1.26 0.05 -0.31 -0.04 1.21 -0.36 1awtC1 ILE 1078 HG23 -0.35 0.01 0.04 -0.04 0.93 0.58 1awtC1 ILE 1078 HD13 -0.38 0.01 -0.08 -0.04 0.88 0.39 1awtC1 TYR 1079 H -0.19 0.01 -0.79 -0.55 8.29 6.77 1awtC1 TYR 1079 HA 0.03 0.17 0.57 -0.75 4.56 4.57 1awtC1 TYR 1079 HB2 0.04 0.03 0.00 -0.04 3.06 3.09 1awtC1 TYR 1079 HB3 -0.01 0.02 0.11 -0.04 2.98 3.06 1awtC1 TYR 1079 HD2 -0.11 0.04 -0.11 -0.04 7.15 6.93 1awtC1 TYR 1079 HE2 -0.59 0.04 -0.03 -0.04 6.85 6.22 1awtC1 GLY 1080 H 0.13 0.29 -0.48 -0.55 8.43 7.83 1awtC1 GLY 1080 HA2 0.06 0.01 0.33 -0.51 4.01 3.89 1awtC1 GLY 1080 HA3 0.08 0.15 0.78 -0.51 4.01 4.51 1awtC1 GLU 1081 H 0.13 0.24 -0.27 -0.55 8.60 8.15 1awtC1 GLU 1081 HA 0.03 0.10 0.58 -0.75 4.29 4.24 1awtC1 GLU 1081 HB2 0.01 0.10 -0.06 -0.04 2.09 2.09 1awtC1 GLU 1081 HB3 0.04 -0.07 0.10 -0.04 1.99 2.03 1awtC1 GLU 1081 HG2 0.01 0.02 -0.18 -0.04 2.34 2.15 1awtC1 GLU 1081 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 1awtC1 LYS 1082 H 0.09 0.18 0.18 -0.55 8.42 8.32 1awtC1 LYS 1082 HA 0.14 0.37 0.89 -0.75 4.32 4.97 1awtC1 LYS 1082 HB2 0.03 0.03 -0.14 -0.04 1.87 1.75 1awtC1 LYS 1082 HB3 0.04 -0.07 0.04 -0.04 1.79 1.77 1awtC1 LYS 1082 HG2 0.03 0.08 -0.32 -0.04 1.46 1.22 1awtC1 LYS 1082 HG3 -0.01 -0.17 -0.02 -0.04 1.46 1.22 1awtC1 LYS 1082 HD2 0.01 0.33 0.07 -0.04 1.69 2.06 1awtC1 LYS 1082 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1awtC1 LYS 1082 HE2 0.05 -0.05 -0.19 -0.04 2.99 2.76 1awtC1 LYS 1082 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1awtC1 PHE 1083 H 0.03 0.59 0.30 -0.55 8.34 8.71 1awtC1 PHE 1083 HA -0.00 0.12 0.67 -0.75 4.62 4.66 1awtC1 PHE 1083 HB2 -0.15 -0.06 0.13 -0.04 3.15 3.03 1awtC1 PHE 1083 HB3 0.08 -0.02 -0.11 -0.04 3.06 2.96 1awtC1 PHE 1083 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 1awtC1 PHE 1083 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.20 1awtC1 PHE 1083 HZ -0.04 -0.08 -0.09 -0.04 7.32 7.07 1awtC1 GLU 1084 H 0.16 0.09 0.10 -0.55 8.60 8.41 1awtC1 GLU 1084 HA -0.04 0.09 0.53 -0.75 4.29 4.12 1awtC1 GLU 1084 HB2 0.03 -0.06 0.21 -0.04 2.09 2.23 1awtC1 GLU 1084 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 1awtC1 GLU 1084 HG2 0.07 0.15 -0.20 -0.04 2.34 2.32 1awtC1 GLU 1084 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 1awtC1 ASP 1085 H 0.00 0.09 0.19 -0.55 8.40 8.14 1awtC1 ASP 1085 HA -0.12 0.10 0.63 -0.75 4.63 4.48 1awtC1 ASP 1085 HB2 0.09 0.03 0.08 -0.04 2.71 2.88 1awtC1 ASP 1085 HB3 -0.13 0.03 -0.04 -0.04 2.70 2.52 1awtC1 GLU 1086 H -0.12 0.07 0.12 -0.55 8.60 8.13 1awtC1 GLU 1086 HA 0.00 0.19 0.77 -0.75 4.29 4.50 1awtC1 GLU 1086 HB2 0.05 -0.02 0.03 -0.04 2.09 2.12 1awtC1 GLU 1086 HB3 -0.03 -0.05 0.22 -0.04 1.99 2.08 1awtC1 GLU 1086 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1awtC1 GLU 1086 HG3 -0.01 0.07 -0.12 -0.04 2.34 2.24 1awtC1 ASN 1087 H -0.20 0.17 0.23 -0.55 8.53 8.18 1awtC1 ASN 1087 HA -0.05 0.23 0.70 -0.75 4.76 4.89 1awtC1 ASN 1087 HB2 0.01 -0.12 0.17 -0.04 2.88 2.90 1awtC1 ASN 1087 HB3 -0.01 0.16 -0.03 -0.04 2.79 2.87 1awtC1 ASN 1087 HD21 0.01 0.22 -0.05 -0.04 7.03 7.17 1awtC1 ASN 1087 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 1awtC1 PHE 1088 H 0.14 0.21 0.10 -0.55 8.34 8.25 1awtC1 PHE 1088 HA 0.06 0.19 0.86 -0.75 4.62 4.97 1awtC1 PHE 1088 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 1awtC1 PHE 1088 HB3 0.05 -0.02 0.20 -0.04 3.06 3.25 1awtC1 PHE 1088 HD2 0.06 -0.04 -0.18 -0.04 7.28 7.07 1awtC1 PHE 1088 HE2 0.04 -0.03 -0.53 -0.04 7.38 6.81 1awtC1 PHE 1088 HZ 0.02 -0.06 -0.14 -0.04 7.32 7.10 1awtC1 ILE 1089 H 0.04 0.07 -0.05 -0.55 8.25 7.77 1awtC1 ILE 1089 HA 0.06 0.11 0.42 -0.75 4.18 4.02 1awtC1 ILE 1089 HB 0.01 -0.00 0.03 -0.04 1.89 1.88 1awtC1 ILE 1089 HG12 0.04 0.05 0.06 -0.04 1.49 1.59 1awtC1 ILE 1089 HG13 0.03 -0.18 0.11 -0.04 1.21 1.13 1awtC1 ILE 1089 HG23 0.00 0.01 0.00 -0.04 0.93 0.90 1awtC1 ILE 1089 HD13 0.01 0.03 0.04 -0.04 0.88 0.92 1awtC1 LEU 1090 H 0.03 0.04 -0.12 -0.55 8.37 7.77 1awtC1 LEU 1090 HA -0.01 0.21 0.97 -0.75 4.35 4.77 1awtC1 LEU 1090 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 1awtC1 LEU 1090 HB3 -0.02 0.03 -0.19 -0.04 1.64 1.42 1awtC1 LEU 1090 HG -0.09 0.05 -0.03 -0.04 1.64 1.52 1awtC1 LEU 1090 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1awtC1 LEU 1090 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1awtC1 LYS 1091 H -0.01 0.17 0.17 -0.55 8.42 8.20 1awtC1 LYS 1091 HA 0.07 0.17 0.82 -0.75 4.32 4.64 1awtC1 LYS 1091 HB2 0.03 -0.01 0.05 -0.04 1.87 1.91 1awtC1 LYS 1091 HB3 0.08 0.02 -0.10 -0.04 1.79 1.75 1awtC1 LYS 1091 HG2 0.07 0.03 -0.05 -0.04 1.46 1.46 1awtC1 LYS 1091 HG3 0.09 0.06 -0.24 -0.04 1.46 1.33 1awtC1 LYS 1091 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 1awtC1 LYS 1091 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1awtC1 LYS 1091 HE2 0.03 0.01 0.03 -0.04 2.99 3.03 1awtC1 LYS 1091 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1awtC1 HIS 1092 H 0.33 0.19 0.05 -0.55 8.41 8.44 1awtC1 HIS 1092 HA -0.02 0.07 0.39 -0.75 4.63 4.31 1awtC1 HIS 1092 HB2 -0.10 0.04 -0.07 -0.04 3.26 3.09 1awtC1 HIS 1092 HB3 -0.06 0.02 0.11 -0.04 3.20 3.23 1awtC1 HIS 1092 HD2 0.11 0.05 -0.07 -0.04 6.97 7.02 1awtC1 HIS 1092 HE1 0.22 0.18 -0.09 -0.04 7.75 8.01 1awtC1 THR 1093 H 0.00 0.48 0.41 -0.55 8.28 8.63 1awtC1 THR 1093 HA 0.03 0.04 0.37 -0.75 4.39 4.08 1awtC1 THR 1093 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1awtC1 THR 1093 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 1awtC1 GLY 1094 H 0.02 0.15 -0.17 -0.55 8.43 7.89 1awtC1 GLY 1094 HA2 0.03 -0.04 -0.17 -0.51 4.01 3.32 1awtC1 GLY 1094 HA3 0.02 0.16 0.37 -0.51 4.01 4.05 1awtC1 PRO 1095 HA 0.02 0.20 0.11 -0.51 4.44 4.26 1awtC1 PRO 1095 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 1awtC1 PRO 1095 HB3 0.01 0.08 -0.06 -0.04 2.02 2.01 1awtC1 PRO 1095 HG2 0.02 0.06 -0.05 -0.04 2.03 2.02 1awtC1 PRO 1095 HG3 0.04 0.12 -0.49 -0.04 2.03 1.65 1awtC1 PRO 1095 HD2 0.02 0.14 0.07 -0.04 3.68 3.86 1awtC1 PRO 1095 HD3 0.03 0.03 0.06 -0.04 3.65 3.73 1awtC1 GLY 1096 H 0.00 0.93 0.31 -0.55 8.43 9.13 1awtC1 GLY 1096 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1awtC1 GLY 1096 HA3 -0.02 0.21 0.75 -0.51 4.01 4.44 1awtC1 ILE 1097 H -0.03 0.36 -0.10 -0.55 8.25 7.93 1awtC1 ILE 1097 HA -0.12 0.09 0.64 -0.75 4.18 4.03 1awtC1 ILE 1097 HB -0.04 0.03 0.20 -0.04 1.89 2.04 1awtC1 ILE 1097 HG12 -0.02 0.23 -0.00 -0.04 1.49 1.65 1awtC1 ILE 1097 HG13 -0.03 -0.30 0.14 -0.04 1.21 0.97 1awtC1 ILE 1097 HG23 -0.25 -0.03 -0.21 -0.04 0.93 0.41 1awtC1 ILE 1097 HD13 -0.03 0.01 0.01 -0.04 0.88 0.82 1awtC1 LEU 1098 H -0.36 0.79 0.41 -0.55 8.37 8.66 1awtC1 LEU 1098 HA -0.42 0.26 0.87 -0.75 4.35 4.30 1awtC1 LEU 1098 HB2 -0.58 0.00 -0.14 -0.04 1.64 0.88 1awtC1 LEU 1098 HB3 -0.93 -0.19 -0.09 -0.04 1.64 0.39 1awtC1 LEU 1098 HG -1.85 -0.02 -0.25 -0.04 1.64 -0.53 1awtC1 LEU 1098 HD13 -0.84 0.05 -0.13 -0.04 0.93 -0.03 1awtC1 LEU 1098 HD23 -1.77 -0.02 -0.18 -0.04 0.89 -1.12 1awtC1 SER 1099 H -0.62 0.79 0.25 -0.55 8.46 8.33 1awtC1 SER 1099 HA -0.20 0.14 0.75 -0.75 4.49 4.43 1awtC1 SER 1099 HB2 -0.45 -0.06 -0.29 -0.04 3.95 3.11 1awtC1 SER 1099 HB3 -1.41 0.07 -0.05 -0.04 3.93 2.50 1awtC1 ALA 1101 HA 0.24 -0.12 0.10 -0.75 4.34 3.81 1awtC1 ALA 1101 HB3 0.18 -0.04 -0.24 -0.04 1.41 1.28 1awtC1 ASN 1102 H 0.33 0.00 0.07 -0.55 8.53 8.39 1awtC1 ASN 1102 HA 0.10 0.26 0.69 -0.75 4.76 5.05 1awtC1 ASN 1102 HB2 0.09 0.09 -0.00 -0.04 2.88 3.02 1awtC1 ASN 1102 HB3 0.15 -0.07 -0.04 -0.04 2.79 2.79 1awtC1 ASN 1102 HD21 0.16 0.20 0.01 -0.04 7.03 7.36 1awtC1 ASN 1102 HD22 0.34 -0.13 0.08 -0.04 7.74 7.99 1awtC1 ALA 1103 H 0.06 0.27 0.06 -0.55 8.40 8.24 1awtC1 ALA 1103 HA 0.07 0.14 0.76 -0.75 4.34 4.56 1awtC1 ALA 1103 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1awtC1 GLY 1104 H 0.09 0.09 -0.33 -0.55 8.43 7.73 1awtC1 GLY 1104 HA2 0.03 0.02 0.28 -0.51 4.01 3.82 1awtC1 GLY 1104 HA3 0.03 0.23 0.79 -0.51 4.01 4.55 1awtC1 PRO 1105 HA 0.07 -0.04 0.49 -0.51 4.44 4.45 1awtC1 PRO 1105 HB2 0.02 0.03 0.07 -0.04 2.28 2.37 1awtC1 PRO 1105 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 1awtC1 PRO 1105 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1awtC1 PRO 1105 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1awtC1 PRO 1105 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1awtC1 PRO 1105 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1awtC1 ASN 1106 H 0.05 0.06 0.18 -0.55 8.53 8.28 1awtC1 ASN 1106 HA -0.02 -0.14 0.38 -0.75 4.76 4.22 1awtC1 ASN 1106 HB2 0.02 0.20 0.06 -0.04 2.88 3.11 1awtC1 ASN 1106 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 1awtC1 ASN 1106 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 1awtC1 ASN 1106 HD22 0.03 0.16 -0.32 -0.04 7.74 7.58 1awtC1 THR 1107 H -0.03 0.06 -0.13 -0.55 8.28 7.63 1awtC1 THR 1107 HA -0.03 0.18 0.75 -0.75 4.39 4.54 1awtC1 THR 1107 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1awtC1 THR 1107 HG23 0.01 0.07 -0.34 -0.04 1.22 0.92 1awtC1 ASN 1108 H -0.27 0.48 0.04 -0.55 8.53 8.25 1awtC1 ASN 1108 HA -0.11 0.12 0.59 -0.75 4.76 4.61 1awtC1 ASN 1108 HB2 -1.42 0.11 0.04 -0.04 2.88 1.57 1awtC1 ASN 1108 HB3 -0.73 0.06 -0.10 -0.04 2.79 1.98 1awtC1 ASN 1108 HD21 -0.21 -0.15 -0.04 -0.04 7.03 6.59 1awtC1 ASN 1108 HD22 -0.63 0.33 -0.30 -0.04 7.74 7.10 1awtC1 GLY 1109 H 0.04 0.20 -0.00 -0.55 8.43 8.13 1awtC1 GLY 1109 HA2 0.17 0.22 0.90 -0.51 4.01 4.78 1awtC1 GLY 1109 HA3 0.07 0.03 0.22 -0.51 4.01 3.82 1awtC1 SER 1110 H 0.09 0.06 0.06 -0.55 8.46 8.13 1awtC1 SER 1110 HA 0.38 0.20 0.80 -0.75 4.49 5.11 1awtC1 SER 1110 HB2 0.66 0.00 0.17 -0.04 3.95 4.74 1awtC1 SER 1110 HB3 0.36 0.40 0.01 -0.04 3.93 4.66 1awtC1 GLN 1111 H 0.12 -0.07 0.11 -0.55 8.47 8.07 1awtC1 GLN 1111 HA -0.01 0.11 0.85 -0.75 4.36 4.54 1awtC1 GLN 1111 HB2 0.06 0.11 0.19 -0.04 2.15 2.47 1awtC1 GLN 1111 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 1awtC1 GLN 1111 HG2 0.02 -0.07 -0.19 -0.04 2.40 2.11 1awtC1 GLN 1111 HG3 -0.01 -0.10 -0.13 -0.04 2.39 2.12 1awtC1 GLN 1111 HE21 -0.09 -0.05 -0.37 -0.04 6.97 6.42 1awtC1 GLN 1111 HE22 -0.09 0.60 0.01 -0.04 7.69 8.17 1awtC1 PHE 1112 H -0.59 0.43 0.34 -0.55 8.34 7.96 1awtC1 PHE 1112 HA 0.17 0.37 1.18 -0.75 4.62 5.58 1awtC1 PHE 1112 HB2 0.10 0.04 0.05 -0.04 3.15 3.30 1awtC1 PHE 1112 HB3 0.35 0.00 -0.29 -0.04 3.06 3.08 1awtC1 PHE 1112 HD2 0.05 0.17 -0.30 -0.04 7.28 7.16 1awtC1 PHE 1112 HE2 -0.41 -0.01 -0.15 -0.04 7.38 6.78 1awtC1 PHE 1112 HZ -0.45 -0.01 -0.16 -0.04 7.32 6.66 1awtC1 PHE 1113 H -0.04 0.62 0.33 -0.55 8.34 8.70 1awtC1 PHE 1113 HA 0.07 0.41 0.90 -0.75 4.62 5.24 1awtC1 PHE 1113 HB2 -0.12 0.13 -0.23 -0.04 3.15 2.88 1awtC1 PHE 1113 HB3 -0.12 -0.02 -0.24 -0.04 3.06 2.64 1awtC1 PHE 1113 HD2 -0.13 0.09 -0.51 -0.04 7.28 6.68 1awtC1 PHE 1113 HE2 -0.20 -0.03 -0.16 -0.04 7.38 6.95 1awtC1 PHE 1113 HZ -0.08 -0.06 -0.11 -0.04 7.32 7.03 1awtC1 ILE 1114 H 0.29 0.74 0.28 -0.55 8.25 9.01 1awtC1 ILE 1114 HA -0.01 0.13 0.90 -0.75 4.18 4.45 1awtC1 ILE 1114 HB 0.21 0.07 0.13 -0.04 1.89 2.26 1awtC1 ILE 1114 HG12 0.23 -0.06 -0.11 -0.04 1.49 1.52 1awtC1 ILE 1114 HG13 0.50 -0.01 -0.15 -0.04 1.21 1.51 1awtC1 ILE 1114 HG23 0.11 -0.01 -0.19 -0.04 0.93 0.80 1awtC1 ILE 1114 HD13 0.58 -0.01 -0.09 -0.04 0.88 1.31 1awtC1 CYS 1115 H -0.02 0.90 0.26 -0.55 8.50 9.09 1awtC1 CYS 1115 HA 0.05 0.20 0.67 -0.75 4.58 4.74 1awtC1 CYS 1115 HB2 0.01 -0.12 0.26 -0.04 2.97 3.08 1awtC1 CYS 1115 HB3 0.05 0.12 0.01 -0.04 2.97 3.11 1awtC1 THR 1116 H 0.04 0.76 0.19 -0.55 8.28 8.72 1awtC1 THR 1116 HA 0.03 0.04 0.76 -0.75 4.39 4.46 1awtC1 THR 1116 HB 0.03 -0.06 0.07 -0.04 4.32 4.31 1awtC1 THR 1116 HG23 0.02 0.07 -0.33 -0.04 1.22 0.93 1awtC1 ALA 1117 H 0.06 0.24 -0.28 -0.55 8.40 7.88 1awtC1 ALA 1117 HA 0.06 0.02 0.30 -0.75 4.34 3.97 1awtC1 ALA 1117 HB3 0.13 0.07 0.02 -0.04 1.41 1.59 1awtC1 LYS 1118 H 0.07 0.17 0.11 -0.55 8.42 8.22 1awtC1 LYS 1118 HA 0.02 0.06 0.23 -0.75 4.32 3.88 1awtC1 LYS 1118 HB2 0.05 0.03 0.14 -0.04 1.87 2.05 1awtC1 LYS 1118 HB3 0.08 -0.04 0.17 -0.04 1.79 1.95 1awtC1 LYS 1118 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.30 1awtC1 LYS 1118 HG3 0.03 0.28 -0.08 -0.04 1.46 1.66 1awtC1 LYS 1118 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 1awtC1 LYS 1118 HD3 0.07 -0.07 0.02 -0.04 1.68 1.66 1awtC1 LYS 1118 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.93 1awtC1 LYS 1118 HE3 0.04 0.07 0.05 -0.04 2.99 3.10 1awtC1 THR 1119 H -0.08 0.31 0.08 -0.55 8.28 8.05 1awtC1 THR 1119 HA -1.19 0.18 0.85 -0.75 4.39 3.48 1awtC1 THR 1119 HB -0.97 -0.08 0.12 -0.04 4.32 3.35 1awtC1 THR 1119 HG23 0.04 0.06 -0.24 -0.04 1.22 1.04 1awtC1 GLU 1120 H -0.14 0.25 -0.14 -0.55 8.60 8.03 1awtC1 GLU 1120 HA -0.04 0.04 0.37 -0.75 4.29 3.90 1awtC1 GLU 1120 HB2 0.07 0.01 0.08 -0.04 2.09 2.20 1awtC1 GLU 1120 HB3 0.05 0.06 0.05 -0.04 1.99 2.11 1awtC1 GLU 1120 HG2 0.22 0.02 -0.21 -0.04 2.34 2.34 1awtC1 GLU 1120 HG3 0.12 0.02 -0.05 -0.04 2.34 2.40 1awtC1 TRP 1121 H -0.07 0.12 -0.27 -0.55 7.97 7.20 1awtC1 TRP 1121 HA 0.01 0.14 0.45 -0.75 4.62 4.47 1awtC1 TRP 1121 HB2 -0.01 0.04 0.06 -0.04 3.23 3.28 1awtC1 TRP 1121 HB3 -0.01 -0.01 0.06 -0.04 3.23 3.23 1awtC1 TRP 1121 HD1 0.00 0.02 -0.28 -0.04 7.22 6.92 1awtC1 TRP 1121 HE1 -0.07 0.03 -0.09 -0.04 10.20 10.03 1awtC1 TRP 1121 HE3 0.00 -0.06 0.01 -0.04 7.59 7.51 1awtC1 TRP 1121 HZ2 -0.64 0.04 -0.04 -0.04 7.44 6.76 1awtC1 TRP 1121 HZ3 0.01 0.07 0.07 -0.04 7.13 7.23 1awtC1 TRP 1121 HH2 -0.04 0.10 0.01 -0.04 7.19 7.22 1awtC1 LEU 1122 H -0.67 0.33 -0.33 -0.55 8.37 7.15 1awtC1 LEU 1122 HA 0.03 0.12 0.50 -0.75 4.35 4.24 1awtC1 LEU 1122 HB2 -1.27 0.12 0.06 -0.04 1.64 0.51 1awtC1 LEU 1122 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 1awtC1 LEU 1122 HG -0.95 -0.06 -0.04 -0.04 1.64 0.54 1awtC1 LEU 1122 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.76 1awtC1 LEU 1122 HD23 0.38 0.01 -0.10 -0.04 0.89 1.14 1awtC1 ASP 1123 H -0.04 0.33 -0.46 -0.55 8.40 7.69 1awtC1 ASP 1123 HA 0.30 -0.02 0.53 -0.75 4.63 4.68 1awtC1 ASP 1123 HB2 0.08 0.35 0.26 -0.04 2.71 3.36 1awtC1 ASP 1123 HB3 0.11 -0.01 0.03 -0.04 2.70 2.79 1awtC1 GLY 1124 H 0.30 0.20 0.24 -0.55 8.43 8.63 1awtC1 GLY 1124 HA2 -0.22 -0.03 0.35 -0.51 4.01 3.60 1awtC1 GLY 1124 HA3 -0.14 0.18 0.64 -0.51 4.01 4.18 1awtC1 LYS 1125 H 0.06 0.43 -0.39 -0.55 8.42 7.97 1awtC1 LYS 1125 HA -0.13 0.09 0.64 -0.75 4.32 4.16 1awtC1 LYS 1125 HB2 -0.11 0.11 0.08 -0.04 1.87 1.91 1awtC1 LYS 1125 HB3 -0.50 -0.06 -0.13 -0.04 1.79 1.05 1awtC1 LYS 1125 HG2 -0.08 -0.05 -0.04 -0.04 1.46 1.25 1awtC1 LYS 1125 HG3 -0.04 0.05 -0.14 -0.04 1.46 1.28 1awtC1 LYS 1125 HD2 0.09 0.10 0.06 -0.04 1.69 1.90 1awtC1 LYS 1125 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.56 1awtC1 LYS 1125 HE2 0.16 -0.05 -0.05 -0.04 2.99 3.01 1awtC1 LYS 1125 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.89 1awtC1 HIS 1126 H 0.33 0.46 0.21 -0.55 8.41 8.86 1awtC1 HIS 1126 HA 0.32 0.13 0.91 -0.75 4.63 5.23 1awtC1 HIS 1126 HB2 0.58 -0.00 0.03 -0.04 3.26 3.83 1awtC1 HIS 1126 HB3 0.44 0.01 -0.02 -0.04 3.20 3.59 1awtC1 HIS 1126 HD2 0.10 -0.04 -0.02 -0.04 6.97 6.97 1awtC1 HIS 1126 HE1 0.11 0.10 -0.06 -0.04 7.75 7.85 1awtC1 VAL 1127 H 0.20 0.16 0.09 -0.55 8.24 8.15 1awtC1 VAL 1127 HA -0.12 0.14 0.68 -0.75 4.13 4.07 1awtC1 VAL 1127 HB -0.04 0.01 0.19 -0.04 2.12 2.24 1awtC1 VAL 1127 HG13 -0.06 0.00 -0.04 -0.04 0.97 0.83 1awtC1 VAL 1127 HG23 -0.49 0.03 0.04 -0.04 0.95 0.49 1awtC1 VAL 1128 H 0.00 0.23 0.27 -0.55 8.24 8.19 1awtC1 VAL 1128 HA -0.13 0.12 0.71 -0.75 4.13 4.08 1awtC1 VAL 1128 HB -0.07 -0.09 -0.01 -0.04 2.12 1.91 1awtC1 VAL 1128 HG13 -0.17 -0.00 -0.11 -0.04 0.97 0.65 1awtC1 VAL 1128 HG23 -0.51 0.01 -0.13 -0.04 0.95 0.28 1awtC1 PHE 1129 H -0.43 0.55 0.38 -0.55 8.34 8.29 1awtC1 PHE 1129 HA 0.04 0.09 0.76 -0.75 4.62 4.76 1awtC1 PHE 1129 HB2 -0.08 -0.09 0.14 -0.04 3.15 3.09 1awtC1 PHE 1129 HB3 -0.05 0.03 -0.27 -0.04 3.06 2.72 1awtC1 PHE 1129 HD2 -0.19 0.05 -0.08 -0.04 7.28 7.02 1awtC1 PHE 1129 HE2 -0.52 -0.04 -0.13 -0.04 7.38 6.65 1awtC1 PHE 1129 HZ -0.39 0.06 -0.18 -0.04 7.32 6.78 1awtC1 GLY 1130 H -0.57 0.35 0.36 -0.55 8.43 8.02 1awtC1 GLY 1130 HA2 -1.83 0.04 0.56 -0.51 4.01 2.26 1awtC1 GLY 1130 HA3 -0.96 0.11 0.54 -0.51 4.01 3.19 1awtC1 LYS 1131 H -0.48 0.43 0.38 -0.55 8.42 8.19 1awtC1 LYS 1131 HA -0.18 0.21 0.64 -0.75 4.32 4.24 1awtC1 LYS 1131 HB2 -0.04 0.08 -0.13 -0.04 1.87 1.74 1awtC1 LYS 1131 HB3 -0.02 -0.04 -0.15 -0.04 1.79 1.54 1awtC1 LYS 1131 HG2 -0.00 0.11 -0.40 -0.04 1.46 1.13 1awtC1 LYS 1131 HG3 0.06 0.02 -0.13 -0.04 1.46 1.37 1awtC1 LYS 1131 HD2 0.62 -0.05 -0.16 -0.04 1.69 2.06 1awtC1 LYS 1131 HD3 -0.06 -0.07 0.07 -0.04 1.68 1.57 1awtC1 LYS 1131 HE2 0.15 0.03 -0.08 -0.04 2.99 3.06 1awtC1 LYS 1131 HE3 0.43 -0.05 -0.07 -0.04 2.99 3.26 1awtC1 VAL 1132 H -0.01 0.72 0.32 -0.55 8.24 8.72 1awtC1 VAL 1132 HA -0.19 0.16 0.67 -0.75 4.13 4.02 1awtC1 VAL 1132 HB -0.05 -0.05 0.20 -0.04 2.12 2.17 1awtC1 VAL 1132 HG13 -0.16 0.03 -0.24 -0.04 0.97 0.55 1awtC1 VAL 1132 HG23 -0.06 0.03 0.03 -0.04 0.95 0.90 1awtC1 LYS 1133 H -0.16 0.35 0.26 -0.55 8.42 8.32 1awtC1 LYS 1133 HA -0.05 0.12 0.64 -0.75 4.32 4.28 1awtC1 LYS 1133 HB2 -0.08 -0.04 -0.08 -0.04 1.87 1.62 1awtC1 LYS 1133 HB3 -0.06 -0.02 -0.09 -0.04 1.79 1.58 1awtC1 LYS 1133 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 1awtC1 LYS 1133 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 1awtC1 LYS 1133 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1awtC1 LYS 1133 HD3 -0.02 0.03 -0.21 -0.04 1.68 1.44 1awtC1 LYS 1133 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.83 1awtC1 LYS 1133 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1awtC1 GLU 1134 H -0.16 0.25 0.21 -0.55 8.60 8.36 1awtC1 GLU 1134 HA -0.08 0.19 0.79 -0.75 4.29 4.45 1awtC1 GLU 1134 HB2 -0.10 -0.10 -0.00 -0.04 2.09 1.84 1awtC1 GLU 1134 HB3 -0.08 0.01 0.05 -0.04 1.99 1.94 1awtC1 GLU 1134 HG2 -0.06 0.01 -0.54 -0.04 2.34 1.71 1awtC1 GLU 1134 HG3 -0.07 -0.01 -0.10 -0.04 2.34 2.12 1awtC1 GLY 1135 H -0.07 0.17 0.13 -0.55 8.43 8.10 1awtC1 GLY 1135 HA2 -0.07 0.06 0.29 -0.51 4.01 3.79 1awtC1 GLY 1135 HA3 -0.11 0.26 0.73 -0.51 4.01 4.38 1awtC1 ASN 1137 HA -0.05 -0.00 0.29 -0.75 4.76 4.25 1awtC1 ASN 1137 HB2 -0.03 0.04 0.03 -0.04 2.88 2.88 1awtC1 ASN 1137 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 1awtC1 ASN 1137 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 1awtC1 ASN 1137 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 1awtC1 ILE 1138 H -0.06 0.38 -0.91 -0.55 8.25 7.12 1awtC1 ILE 1138 HA -0.05 0.06 0.42 -0.75 4.18 3.86 1awtC1 ILE 1138 HB -0.05 0.15 0.04 -0.04 1.89 2.00 1awtC1 ILE 1138 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.33 1awtC1 ILE 1138 HG13 -0.02 -0.13 -0.16 -0.04 1.21 0.87 1awtC1 ILE 1138 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 1awtC1 ILE 1138 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 1awtC1 VAL 1139 H -0.07 0.40 0.15 -0.55 8.24 8.17 1awtC1 VAL 1139 HA -0.10 0.07 0.32 -0.75 4.13 3.66 1awtC1 VAL 1139 HB -0.05 -0.04 -0.07 -0.04 2.12 1.92 1awtC1 VAL 1139 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1awtC1 VAL 1139 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 1awtC1 GLU 1140 H -0.07 0.05 -0.37 -0.55 8.60 7.67 1awtC1 GLU 1140 HA -0.07 0.03 0.33 -0.75 4.29 3.83 1awtC1 GLU 1140 HB2 -0.06 0.06 0.03 -0.04 2.09 2.08 1awtC1 GLU 1140 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.89 1awtC1 GLU 1140 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1awtC1 GLU 1140 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.14 1awtC1 ALA 1141 H -0.13 0.23 -0.66 -0.55 8.40 7.30 1awtC1 ALA 1141 HA -0.28 0.01 0.38 -0.75 4.34 3.69 1awtC1 ALA 1141 HB3 -0.15 0.03 0.12 -0.04 1.41 1.37 1awtC1 GLU 1143 HA -0.05 -0.09 0.28 -0.75 4.29 3.67 1awtC1 GLU 1143 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 1awtC1 GLU 1143 HB3 -0.10 0.17 -0.05 -0.04 1.99 1.97 1awtC1 GLU 1143 HG2 -0.03 0.07 -0.32 -0.04 2.34 2.02 1awtC1 GLU 1143 HG3 0.01 -0.16 -0.05 -0.04 2.34 2.10 1awtC1 ARG 1144 H -0.25 0.49 -0.51 -0.55 8.46 7.63 1awtC1 ARG 1144 HA -0.04 -0.03 0.31 -0.75 4.34 3.83 1awtC1 ARG 1144 HB2 -0.03 -0.10 0.18 -0.04 1.90 1.91 1awtC1 ARG 1144 HB3 -0.12 0.02 0.16 -0.04 1.80 1.81 1awtC1 ARG 1144 HG2 -0.70 0.61 0.22 -0.04 1.67 1.77 1awtC1 ARG 1144 HG3 -0.32 -0.10 -0.06 -0.04 1.67 1.15 1awtC1 ARG 1144 HD2 0.04 -0.09 0.02 -0.04 3.22 3.16 1awtC1 ARG 1144 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.11 1awtC1 PHE 1145 H -0.20 0.18 -0.58 -0.55 8.34 7.19 1awtC1 PHE 1145 HA 0.01 0.08 0.74 -0.75 4.62 4.69 1awtC1 PHE 1145 HB2 0.00 0.06 -0.07 -0.04 3.15 3.09 1awtC1 PHE 1145 HB3 0.01 -0.20 0.13 -0.04 3.06 2.96 1awtC1 PHE 1145 HD2 -0.00 0.04 -0.23 -0.04 7.28 7.04 1awtC1 PHE 1145 HE2 -0.00 -0.05 -0.04 -0.04 7.38 7.25 1awtC1 PHE 1145 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 1awtC1 GLY 1146 H 0.06 1.00 0.05 -0.55 8.43 9.00 1awtC1 GLY 1146 HA2 0.09 0.08 0.65 -0.51 4.01 4.32 1awtC1 GLY 1146 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 1awtC1 SER 1147 H 0.06 0.31 0.18 -0.55 8.46 8.47 1awtC1 SER 1147 HA 0.05 0.22 0.88 -0.75 4.49 4.89 1awtC1 SER 1147 HB2 0.05 0.16 -0.06 -0.04 3.95 4.06 1awtC1 SER 1147 HB3 0.05 -0.16 0.07 -0.04 3.93 3.85 1awtC1 ARG 1148 H 0.04 0.01 0.20 -0.55 8.46 8.16 1awtC1 ARG 1148 HA 0.04 0.26 0.79 -0.75 4.34 4.68 1awtC1 ARG 1148 HB2 0.02 -0.06 0.14 -0.04 1.90 1.96 1awtC1 ARG 1148 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 1awtC1 ARG 1148 HG2 0.03 -0.05 0.09 -0.04 1.67 1.70 1awtC1 ARG 1148 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1awtC1 ARG 1148 HD2 0.03 0.07 -0.39 -0.04 3.22 2.90 1awtC1 ARG 1148 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 1awtC1 ASN 1149 H 0.03 0.02 0.16 -0.55 8.53 8.20 1awtC1 ASN 1149 HA 0.03 0.20 0.60 -0.75 4.76 4.84 1awtC1 ASN 1149 HB2 0.03 0.06 0.18 -0.04 2.88 3.11 1awtC1 ASN 1149 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 1awtC1 ASN 1149 HD21 0.02 0.02 0.03 -0.04 7.03 7.07 1awtC1 ASN 1149 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 1awtC1 GLY 1150 H 0.05 0.02 -0.68 -0.55 8.43 7.27 1awtC1 GLY 1150 HA2 0.06 0.13 0.04 -0.51 4.01 3.72 1awtC1 GLY 1150 HA3 0.05 0.17 0.47 -0.51 4.01 4.20 1awtC1 LYS 1151 H 0.05 -0.08 -0.24 -0.55 8.42 7.59 1awtC1 LYS 1151 HA 0.06 0.16 0.37 -0.75 4.32 4.15 1awtC1 LYS 1151 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 1awtC1 LYS 1151 HB3 0.04 -0.13 0.04 -0.04 1.79 1.70 1awtC1 LYS 1151 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.35 1awtC1 LYS 1151 HG3 0.04 0.08 -0.24 -0.04 1.46 1.30 1awtC1 LYS 1151 HD2 0.05 0.04 0.11 -0.04 1.69 1.85 1awtC1 LYS 1151 HD3 0.04 -0.04 0.03 -0.04 1.68 1.66 1awtC1 LYS 1151 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1awtC1 LYS 1151 HE3 0.04 0.25 0.09 -0.04 2.99 3.34 1awtC1 THR 1152 H 0.06 0.17 0.17 -0.55 8.28 8.13 1awtC1 THR 1152 HA 0.08 0.26 1.09 -0.75 4.39 5.07 1awtC1 THR 1152 HB 0.09 0.19 0.04 -0.04 4.32 4.60 1awtC1 THR 1152 HG23 0.09 0.06 -0.09 -0.04 1.22 1.24 1awtC1 SER 1153 H 0.06 0.39 0.16 -0.55 8.46 8.53 1awtC1 SER 1153 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 1awtC1 SER 1153 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1awtC1 SER 1153 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 1awtC1 LYS 1154 H -0.01 0.14 0.09 -0.55 8.42 8.08 1awtC1 LYS 1154 HA -0.05 0.09 0.54 -0.75 4.32 4.14 1awtC1 LYS 1154 HB2 -0.19 0.03 -0.02 -0.04 1.87 1.65 1awtC1 LYS 1154 HB3 -0.18 -0.05 -0.01 -0.04 1.79 1.51 1awtC1 LYS 1154 HG2 -0.23 0.01 -0.02 -0.04 1.46 1.18 1awtC1 LYS 1154 HG3 -0.25 -0.02 0.05 -0.04 1.46 1.19 1awtC1 LYS 1154 HD2 -1.85 0.03 -0.02 -0.04 1.69 -0.19 1awtC1 LYS 1154 HD3 -0.71 -0.01 -0.05 -0.04 1.68 0.88 1awtC1 LYS 1154 HE2 -0.42 0.02 0.00 -0.04 2.99 2.55 1awtC1 LYS 1154 HE3 -0.71 0.01 -0.02 -0.04 2.99 2.24 1awtC1 LYS 1155 H -0.01 0.08 0.16 -0.55 8.42 8.10 1awtC1 LYS 1155 HA 0.06 0.25 0.86 -0.75 4.32 4.74 1awtC1 LYS 1155 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 1awtC1 LYS 1155 HB3 0.02 -0.14 0.18 -0.04 1.79 1.81 1awtC1 LYS 1155 HG2 0.05 0.02 -0.28 -0.04 1.46 1.21 1awtC1 LYS 1155 HG3 0.05 0.06 -0.01 -0.04 1.46 1.52 1awtC1 LYS 1155 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1awtC1 LYS 1155 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1awtC1 LYS 1155 HE2 0.02 0.05 -0.15 -0.04 2.99 2.86 1awtC1 LYS 1155 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 1awtC1 ILE 1156 H 0.12 0.29 0.13 -0.55 8.25 8.24 1awtC1 ILE 1156 HA 0.11 0.18 0.77 -0.75 4.18 4.48 1awtC1 ILE 1156 HB 0.17 -0.07 0.16 -0.04 1.89 2.11 1awtC1 ILE 1156 HG12 0.15 0.11 -0.07 -0.04 1.49 1.63 1awtC1 ILE 1156 HG13 0.10 0.07 -0.10 -0.04 1.21 1.24 1awtC1 ILE 1156 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.67 1awtC1 ILE 1156 HD13 0.33 -0.02 -0.25 -0.04 0.88 0.90 1awtC1 THR 1157 H 0.10 0.59 0.35 -0.55 8.28 8.78 1awtC1 THR 1157 HA 0.15 0.23 1.03 -0.75 4.39 5.05 1awtC1 THR 1157 HB 0.06 -0.06 -0.02 -0.04 4.32 4.26 1awtC1 THR 1157 HG23 0.03 0.02 -0.39 -0.04 1.22 0.85 1awtC1 ILE 1158 H 0.06 0.83 0.12 -0.55 8.25 8.70 1awtC1 ILE 1158 HA 0.09 0.11 0.69 -0.75 4.18 4.31 1awtC1 ILE 1158 HB -0.09 0.17 0.25 -0.04 1.89 2.18 1awtC1 ILE 1158 HG12 -0.31 -0.04 -0.10 -0.04 1.49 1.00 1awtC1 ILE 1158 HG13 0.02 0.03 -0.13 -0.04 1.21 1.09 1awtC1 ILE 1158 HG23 -0.18 -0.06 -0.18 -0.04 0.93 0.47 1awtC1 ILE 1158 HD13 -0.79 -0.01 -0.08 -0.04 0.88 -0.05 1awtC1 ALA 1159 H 0.09 0.67 0.14 -0.55 8.40 8.76 1awtC1 ALA 1159 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1awtC1 ALA 1159 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 1awtC1 ASP 1160 H 0.11 0.19 0.02 -0.55 8.40 8.18 1awtC1 ASP 1160 HA 0.03 0.15 0.58 -0.75 4.63 4.63 1awtC1 ASP 1160 HB2 0.08 0.12 -0.26 -0.04 2.71 2.62 1awtC1 ASP 1160 HB3 0.17 -0.09 -0.11 -0.04 2.70 2.63 1awtC1 CYS 1161 H -0.05 0.34 0.21 -0.55 8.50 8.45 1awtC1 CYS 1161 HA -0.57 0.09 0.73 -0.75 4.58 4.07 1awtC1 CYS 1161 HB2 0.05 0.01 0.21 -0.04 2.97 3.20 1awtC1 CYS 1161 HB3 0.24 -0.05 0.09 -0.04 2.97 3.21 1awtC1 GLY 1162 H -1.00 0.23 0.31 -0.55 8.43 7.43 1awtC1 GLY 1162 HA2 -0.19 0.16 0.31 -0.51 4.01 3.79 1awtC1 GLY 1162 HA3 -0.22 0.07 0.38 -0.51 4.01 3.73 1awtC1 GLN 1163 H 0.00 0.24 0.20 -0.55 8.47 8.36 1awtC1 GLN 1163 HA 0.08 0.25 1.21 -0.75 4.36 5.15 1awtC1 GLN 1163 HB2 0.01 -0.00 0.03 -0.04 2.15 2.14 1awtC1 GLN 1163 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1awtC1 GLN 1163 HG2 0.04 -0.03 -0.15 -0.04 2.40 2.22 1awtC1 GLN 1163 HG3 0.05 0.07 0.17 -0.04 2.39 2.65 1awtC1 GLN 1163 HE21 0.02 0.10 0.02 -0.04 6.97 7.07 1awtC1 GLN 1163 HE22 0.03 -0.29 0.09 -0.04 7.69 7.48 1awtC1 LEU 1164 H 0.13 0.55 0.33 -0.55 8.37 8.84 1awtC1 LEU 1164 HA 0.10 0.25 0.97 -0.75 4.35 4.91 1awtC1 LEU 1164 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.66 1awtC1 LEU 1164 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1awtC1 LEU 1164 HG 0.38 -0.05 -0.43 -0.04 1.64 1.50 1awtC1 LEU 1164 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.53 1awtC1 LEU 1164 HD23 0.03 0.03 -0.05 -0.04 0.89 0.87 1awtC1 GLU 1165 H 0.06 0.04 0.18 -0.55 8.60 8.33 1awtC1 GLU 1165 HA 0.03 0.19 0.39 -0.75 4.29 4.15 1awtC1 GLU 1165 HB2 0.02 0.06 -0.32 -0.04 2.09 1.81 1awtC1 GLU 1165 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 1awtC1 GLU 1165 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 1awtC1 GLU 1165 HG3 0.01 0.04 0.06 -0.04 2.34 2.41