============================================================================= 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 16.770 17.799 140.200 -99.200 -91.000 PHE 7 1.000 16.887 17.641 132.038 -99.200 -91.000 PHE 21 1.000 20.211 20.785 132.379 -99.200 -91.000 PHE 24 1.000 22.141 31.469 131.330 -99.200 -91.000 PHE 35 1.000 15.800 22.131 129.830 -99.200 -91.000 PHE 45 1.000 2.979 19.435 127.321 -99.200 -91.000 TYR 47 0.840 12.474 18.635 128.421 -99.200 -91.000 PHE 52 1.000 20.448 13.829 127.128 -99.200 -91.000 HIS 53 0.900 16.813 12.821 119.732 -99.200 -91.000 PHE 59 1.000 27.581 19.628 117.242 -99.200 -91.000 PHE 65 1.000 7.647 16.272 125.711 -99.200 -91.000 HIS 68 0.900 9.757 9.190 123.401 -99.200 -91.000 TYR 77 0.840 6.153 29.549 126.464 -99.200 -91.000 PHE 81 1.000 9.706 28.256 122.811 -99.200 -91.000 PHE 86 1.000 18.668 33.225 117.590 -99.200 -91.000 HIS 90 0.900 25.223 27.843 120.490 -99.200 -91.000 PHE 109 1.000 17.297 18.803 126.435 -99.200 -91.000 PHE 110 1.000 22.241 22.554 120.645 -99.200 -91.000 TRP 118 1.040 28.947 24.895 114.522 -99.200 -91.000 TRP6 118 1.020 30.963 24.380 115.635 -99.200 -91.000 HIS 123 0.900 20.396 25.023 116.667 -99.200 -91.000 PHE 126 1.000 17.108 26.256 126.785 -99.200 -91.000 PHE 140 1.000 28.601 5.506 128.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awtB1 VAL 1002 HA 0.00 0.00 0.13 -0.75 4.13 3.51 1awtB1 VAL 1002 HB 0.01 0.01 0.02 -0.04 2.12 2.12 1awtB1 VAL 1002 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 1awtB1 VAL 1002 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.67 1awtB1 ASN 1003 H 0.01 0.20 0.06 -0.55 8.53 8.25 1awtB1 ASN 1003 HA 0.00 0.04 0.67 -0.75 4.76 4.72 1awtB1 ASN 1003 HB2 -0.00 0.02 0.17 -0.04 2.88 3.02 1awtB1 ASN 1003 HB3 -0.05 0.01 0.02 -0.04 2.79 2.72 1awtB1 ASN 1003 HD21 0.13 -0.05 -0.03 -0.04 7.03 7.04 1awtB1 ASN 1003 HD22 0.07 0.05 0.01 -0.04 7.74 7.82 1awtB1 PRO 1004 HA -0.01 -0.00 0.43 -0.51 4.44 4.35 1awtB1 PRO 1004 HB2 -0.02 -0.06 0.11 -0.04 2.28 2.27 1awtB1 PRO 1004 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 1awtB1 PRO 1004 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1awtB1 PRO 1004 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 1awtB1 PRO 1004 HD2 -0.02 0.14 0.39 -0.04 3.68 4.15 1awtB1 PRO 1004 HD3 0.00 0.51 0.57 -0.04 3.65 4.69 1awtB1 THR 1005 H -0.01 -0.04 0.27 -0.55 8.28 7.96 1awtB1 THR 1005 HA -0.04 0.33 1.13 -0.75 4.39 5.06 1awtB1 THR 1005 HB 0.00 -0.35 0.27 -0.04 4.32 4.20 1awtB1 THR 1005 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.20 1awtB1 VAL 1006 H 0.03 0.43 0.29 -0.55 8.24 8.43 1awtB1 VAL 1006 HA 0.08 0.22 1.15 -0.75 4.13 4.82 1awtB1 VAL 1006 HB -0.09 0.07 0.11 -0.04 2.12 2.17 1awtB1 VAL 1006 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.65 1awtB1 VAL 1006 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.72 1awtB1 PHE 1007 H -0.17 0.44 0.39 -0.55 8.34 8.44 1awtB1 PHE 1007 HA -0.07 0.14 0.98 -0.75 4.62 4.92 1awtB1 PHE 1007 HB2 -0.05 0.01 -0.08 -0.04 3.15 2.99 1awtB1 PHE 1007 HB3 -0.05 -0.02 -0.33 -0.04 3.06 2.62 1awtB1 PHE 1007 HD2 0.04 -0.03 -0.42 -0.04 7.28 6.83 1awtB1 PHE 1007 HE2 0.03 0.02 -0.33 -0.04 7.38 7.06 1awtB1 PHE 1007 HZ 0.02 0.05 -0.22 -0.04 7.32 7.13 1awtB1 PHE 1008 H 0.25 0.75 0.34 -0.55 8.34 9.11 1awtB1 PHE 1008 HA 0.04 0.29 1.05 -0.75 4.62 5.25 1awtB1 PHE 1008 HB2 0.28 0.04 0.12 -0.04 3.15 3.55 1awtB1 PHE 1008 HB3 0.24 0.01 -0.10 -0.04 3.06 3.17 1awtB1 PHE 1008 HD2 0.25 0.17 -0.08 -0.04 7.28 7.57 1awtB1 PHE 1008 HE2 -0.51 -0.02 -0.11 -0.04 7.38 6.70 1awtB1 PHE 1008 HZ -1.78 -0.02 -0.11 -0.04 7.32 5.36 1awtB1 ASP 1009 H 0.23 0.49 0.14 -0.55 8.40 8.71 1awtB1 ASP 1009 HA 0.20 0.10 0.84 -0.75 4.63 5.02 1awtB1 ASP 1009 HB2 0.18 -0.12 0.14 -0.04 2.71 2.87 1awtB1 ASP 1009 HB3 0.14 0.06 0.01 -0.04 2.70 2.87 1awtB1 ILE 1010 H 0.14 0.56 0.33 -0.55 8.25 8.73 1awtB1 ILE 1010 HA 0.16 0.24 0.96 -0.75 4.18 4.78 1awtB1 ILE 1010 HB 0.09 0.00 0.09 -0.04 1.89 2.03 1awtB1 ILE 1010 HG12 0.19 0.04 -0.11 -0.04 1.49 1.57 1awtB1 ILE 1010 HG13 0.11 0.02 -0.14 -0.04 1.21 1.16 1awtB1 ILE 1010 HG23 0.09 0.01 -0.21 -0.04 0.93 0.78 1awtB1 ILE 1010 HD13 0.39 -0.01 -0.27 -0.04 0.88 0.95 1awtB1 ALA 1011 H 0.12 0.80 0.41 -0.55 8.40 9.17 1awtB1 ALA 1011 HA 0.07 0.09 1.00 -0.75 4.34 4.74 1awtB1 ALA 1011 HB3 0.06 -0.01 -0.31 -0.04 1.41 1.11 1awtB1 VAL 1012 H 0.06 0.58 0.14 -0.55 8.24 8.46 1awtB1 VAL 1012 HA 0.05 0.17 0.82 -0.75 4.13 4.42 1awtB1 VAL 1012 HB 0.02 0.04 0.14 -0.04 2.12 2.28 1awtB1 VAL 1012 HG13 -0.23 -0.01 -0.15 -0.04 0.97 0.54 1awtB1 VAL 1012 HG23 0.21 -0.00 -0.11 -0.04 0.95 1.00 1awtB1 ASP 1013 H 0.02 0.66 0.19 -0.55 8.40 8.72 1awtB1 ASP 1013 HA -0.00 0.02 0.38 -0.75 4.63 4.27 1awtB1 ASP 1013 HB2 -0.04 0.28 0.09 -0.04 2.71 3.00 1awtB1 ASP 1013 HB3 -0.03 -0.01 0.26 -0.04 2.70 2.88 1awtB1 GLY 1014 H 0.03 0.15 -0.17 -0.55 8.43 7.88 1awtB1 GLY 1014 HA2 0.02 0.00 0.26 -0.51 4.01 3.79 1awtB1 GLY 1014 HA3 0.01 0.10 0.38 -0.51 4.01 4.00 1awtB1 GLU 1015 H 0.01 0.43 -1.02 -0.55 8.60 7.48 1awtB1 GLU 1015 HA 0.02 0.10 0.52 -0.75 4.29 4.17 1awtB1 GLU 1015 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 1awtB1 GLU 1015 HB3 0.01 0.23 0.12 -0.04 1.99 2.30 1awtB1 GLU 1015 HG2 0.02 0.08 -0.06 -0.04 2.34 2.35 1awtB1 GLU 1015 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1awtB1 PRO 1016 HA 0.05 0.05 0.61 -0.51 4.44 4.65 1awtB1 PRO 1016 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 1awtB1 PRO 1016 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1awtB1 PRO 1016 HG2 0.03 0.02 0.14 -0.04 2.03 2.17 1awtB1 PRO 1016 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1awtB1 PRO 1016 HD2 0.02 0.05 0.25 -0.04 3.68 3.95 1awtB1 PRO 1016 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 1awtB1 LEU 1017 H 0.06 0.59 0.50 -0.55 8.37 8.98 1awtB1 LEU 1017 HA 0.05 0.12 0.76 -0.75 4.35 4.52 1awtB1 LEU 1017 HB2 0.09 -0.05 0.04 -0.04 1.64 1.68 1awtB1 LEU 1017 HB3 0.08 0.06 0.03 -0.04 1.64 1.77 1awtB1 LEU 1017 HG 0.05 -0.02 -0.23 -0.04 1.64 1.41 1awtB1 LEU 1017 HD13 0.13 -0.00 0.03 -0.04 0.93 1.04 1awtB1 LEU 1017 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1awtB1 GLY 1018 H 0.06 0.43 0.29 -0.55 8.43 8.66 1awtB1 GLY 1018 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1awtB1 GLY 1018 HA3 0.02 0.10 0.46 -0.51 4.01 4.07 1awtB1 ARG 1019 H -0.00 0.15 0.17 -0.55 8.46 8.22 1awtB1 ARG 1019 HA 0.08 0.18 1.04 -0.75 4.34 4.89 1awtB1 ARG 1019 HB2 -0.01 -0.00 -0.00 -0.04 1.90 1.85 1awtB1 ARG 1019 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 1awtB1 ARG 1019 HG2 -0.04 -0.03 -0.28 -0.04 1.67 1.27 1awtB1 ARG 1019 HG3 0.13 0.05 -0.13 -0.04 1.67 1.67 1awtB1 ARG 1019 HD2 -0.21 -0.01 -0.12 -0.04 3.22 2.83 1awtB1 ARG 1019 HD3 -0.53 -0.02 -0.18 -0.04 3.22 2.46 1awtB1 VAL 1020 H 0.07 0.64 0.28 -0.55 8.24 8.68 1awtB1 VAL 1020 HA -0.17 0.27 0.90 -0.75 4.13 4.38 1awtB1 VAL 1020 HB -0.06 0.05 -0.04 -0.04 2.12 2.02 1awtB1 VAL 1020 HG13 0.10 -0.01 0.08 -0.04 0.97 1.10 1awtB1 VAL 1020 HG23 -0.42 0.01 0.01 -0.04 0.95 0.51 1awtB1 SER 1021 H -0.25 0.26 0.23 -0.55 8.46 8.15 1awtB1 SER 1021 HA -0.23 0.14 1.13 -0.75 4.49 4.78 1awtB1 SER 1021 HB2 -0.08 0.12 0.17 -0.04 3.95 4.12 1awtB1 SER 1021 HB3 -0.11 -0.02 0.06 -0.04 3.93 3.81 1awtB1 PHE 1022 H -0.05 0.76 0.45 -0.55 8.34 8.94 1awtB1 PHE 1022 HA -0.22 0.21 0.86 -0.75 4.62 4.71 1awtB1 PHE 1022 HB2 -0.25 -0.06 -0.15 -0.04 3.15 2.65 1awtB1 PHE 1022 HB3 -0.42 -0.02 -0.07 -0.04 3.06 2.51 1awtB1 PHE 1022 HD2 -0.39 -0.03 -0.25 -0.04 7.28 6.57 1awtB1 PHE 1022 HE2 -1.00 0.01 -0.17 -0.04 7.38 6.18 1awtB1 PHE 1022 HZ -0.03 0.02 -0.14 -0.04 7.32 7.13 1awtB1 GLU 1023 H -0.23 0.08 0.28 -0.55 8.60 8.18 1awtB1 GLU 1023 HA -0.20 0.26 0.97 -0.75 4.29 4.56 1awtB1 GLU 1023 HB2 -0.24 0.05 0.07 -0.04 2.09 1.93 1awtB1 GLU 1023 HB3 -0.69 -0.12 0.16 -0.04 1.99 1.31 1awtB1 GLU 1023 HG2 -0.44 0.00 -0.28 -0.04 2.34 1.58 1awtB1 GLU 1023 HG3 -0.18 0.10 -0.01 -0.04 2.34 2.21 1awtB1 LEU 1024 H -0.21 0.80 0.22 -0.55 8.37 8.64 1awtB1 LEU 1024 HA -0.36 0.26 0.96 -0.75 4.35 4.45 1awtB1 LEU 1024 HB2 -0.07 -0.01 0.23 -0.04 1.64 1.75 1awtB1 LEU 1024 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 1awtB1 LEU 1024 HG -0.08 0.05 -0.15 -0.04 1.64 1.41 1awtB1 LEU 1024 HD13 0.03 0.09 -0.03 -0.04 0.93 0.99 1awtB1 LEU 1024 HD23 -0.20 -0.00 -0.30 -0.04 0.89 0.34 1awtB1 PHE 1025 H -0.31 0.52 0.08 -0.55 8.34 8.08 1awtB1 PHE 1025 HA -0.02 0.07 0.41 -0.75 4.62 4.32 1awtB1 PHE 1025 HB2 -0.01 0.01 0.18 -0.04 3.15 3.28 1awtB1 PHE 1025 HB3 -0.02 -0.15 0.14 -0.04 3.06 2.99 1awtB1 PHE 1025 HD2 -0.04 -0.04 -0.26 -0.04 7.28 6.91 1awtB1 PHE 1025 HE2 -0.07 0.04 -0.16 -0.04 7.38 7.14 1awtB1 PHE 1025 HZ -0.06 0.04 -0.15 -0.04 7.32 7.10 1awtB1 ALA 1026 H 0.03 0.64 0.41 -0.55 8.40 8.93 1awtB1 ALA 1026 HA 0.05 -0.02 0.07 -0.75 4.34 3.69 1awtB1 ALA 1026 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1awtB1 ASP 1027 H 0.10 -0.06 -0.57 -0.55 8.40 7.32 1awtB1 ASP 1027 HA 0.03 0.20 0.72 -0.75 4.63 4.83 1awtB1 ASP 1027 HB2 0.02 0.02 -0.05 -0.04 2.71 2.67 1awtB1 ASP 1027 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 1awtB1 LYS 1028 H 0.09 0.09 -0.04 -0.55 8.42 8.00 1awtB1 LYS 1028 HA 0.00 0.16 0.67 -0.75 4.32 4.39 1awtB1 LYS 1028 HB2 -0.00 -0.07 0.17 -0.04 1.87 1.92 1awtB1 LYS 1028 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1awtB1 LYS 1028 HG2 -0.08 0.05 -0.04 -0.04 1.46 1.35 1awtB1 LYS 1028 HG3 -0.03 -0.09 -0.04 -0.04 1.46 1.27 1awtB1 LYS 1028 HD2 -0.45 -0.03 0.01 -0.04 1.69 1.18 1awtB1 LYS 1028 HD3 -0.34 0.02 -0.04 -0.04 1.68 1.27 1awtB1 LYS 1028 HE2 -0.18 0.04 -0.04 -0.04 2.99 2.77 1awtB1 LYS 1028 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1awtB1 VAL 1029 H 0.12 0.22 0.07 -0.55 8.24 8.10 1awtB1 VAL 1029 HA 0.04 0.19 0.80 -0.75 4.13 4.40 1awtB1 VAL 1029 HB 0.19 0.01 0.25 -0.04 2.12 2.53 1awtB1 VAL 1029 HG13 0.08 -0.07 -0.01 -0.04 0.97 0.93 1awtB1 VAL 1029 HG23 0.03 0.08 -0.05 -0.04 0.95 0.97 1awtB1 PRO 1030 HA 0.07 0.06 0.37 -0.51 4.44 4.43 1awtB1 PRO 1030 HB2 0.02 -0.01 -0.05 -0.04 2.28 2.19 1awtB1 PRO 1030 HB3 0.03 0.53 0.06 -0.04 2.02 2.61 1awtB1 PRO 1030 HG2 -0.00 -0.13 0.05 -0.04 2.03 1.90 1awtB1 PRO 1030 HG3 0.01 0.14 -0.02 -0.04 2.03 2.12 1awtB1 PRO 1030 HD2 0.02 0.12 0.07 -0.04 3.68 3.84 1awtB1 PRO 1030 HD3 0.03 0.23 -0.77 -0.04 3.65 3.10 1awtB1 LYS 1031 H -0.01 0.19 -0.03 -0.55 8.42 8.01 1awtB1 LYS 1031 HA -0.09 0.14 0.44 -0.75 4.32 4.06 1awtB1 LYS 1031 HB2 -0.16 0.08 0.12 -0.04 1.87 1.87 1awtB1 LYS 1031 HB3 -0.11 -0.10 0.13 -0.04 1.79 1.67 1awtB1 LYS 1031 HG2 -0.67 -0.04 -0.20 -0.04 1.46 0.52 1awtB1 LYS 1031 HG3 -0.86 0.02 0.01 -0.04 1.46 0.59 1awtB1 LYS 1031 HD2 -0.31 0.04 0.02 -0.04 1.69 1.40 1awtB1 LYS 1031 HD3 -0.22 0.04 0.01 -0.04 1.68 1.46 1awtB1 LYS 1031 HE2 -0.77 -0.06 -0.02 -0.04 2.99 2.09 1awtB1 LYS 1031 HE3 -0.92 0.01 -0.00 -0.04 2.99 2.04 1awtB1 THR 1032 H 0.08 0.07 -0.16 -0.55 8.28 7.72 1awtB1 THR 1032 HA 0.24 0.10 0.34 -0.75 4.39 4.32 1awtB1 THR 1032 HB 0.17 0.03 0.03 -0.04 4.32 4.51 1awtB1 THR 1032 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1awtB1 ALA 1033 H 0.24 0.40 -0.14 -0.55 8.40 8.35 1awtB1 ALA 1033 HA 0.34 0.00 0.36 -0.75 4.34 4.29 1awtB1 ALA 1033 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 1awtB1 GLU 1034 H 0.17 0.34 -0.95 -0.55 8.60 7.62 1awtB1 GLU 1034 HA 0.09 -0.01 0.55 -0.75 4.29 4.17 1awtB1 GLU 1034 HB2 0.13 0.45 0.19 -0.04 2.09 2.81 1awtB1 GLU 1034 HB3 0.22 -0.03 -0.03 -0.04 1.99 2.10 1awtB1 GLU 1034 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 1awtB1 GLU 1034 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 1awtB1 ASN 1035 H 0.23 0.94 0.02 -0.55 8.53 9.18 1awtB1 ASN 1035 HA -0.09 -0.01 0.56 -0.75 4.76 4.47 1awtB1 ASN 1035 HB2 0.15 -0.06 0.15 -0.04 2.88 3.08 1awtB1 ASN 1035 HB3 0.43 0.15 0.17 -0.04 2.79 3.50 1awtB1 ASN 1035 HD21 0.43 0.10 0.08 -0.04 7.03 7.59 1awtB1 ASN 1035 HD22 0.49 -0.02 -0.12 -0.04 7.74 8.05 1awtB1 PHE 1036 H 0.45 0.31 -0.18 -0.55 8.34 8.36 1awtB1 PHE 1036 HA 0.32 0.07 0.30 -0.75 4.62 4.55 1awtB1 PHE 1036 HB2 0.30 0.02 0.01 -0.04 3.15 3.44 1awtB1 PHE 1036 HB3 -0.11 0.09 -0.02 -0.04 3.06 2.98 1awtB1 PHE 1036 HD2 -0.14 0.01 -0.16 -0.04 7.28 6.94 1awtB1 PHE 1036 HE2 -1.78 0.03 -0.17 -0.04 7.38 5.42 1awtB1 PHE 1036 HZ -1.83 0.03 -0.16 -0.04 7.32 5.32 1awtB1 ARG 1037 H 0.15 0.41 -0.15 -0.55 8.46 8.32 1awtB1 ARG 1037 HA -0.02 0.02 0.31 -0.75 4.34 3.89 1awtB1 ARG 1037 HB2 0.04 0.16 0.13 -0.04 1.90 2.19 1awtB1 ARG 1037 HB3 0.02 0.07 0.04 -0.04 1.80 1.89 1awtB1 ARG 1037 HG2 -0.01 -0.06 -0.05 -0.04 1.67 1.51 1awtB1 ARG 1037 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1awtB1 ARG 1037 HD2 -0.03 -0.05 -0.13 -0.04 3.22 2.97 1awtB1 ARG 1037 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1awtB1 ALA 1038 H 0.00 0.41 -0.39 -0.55 8.40 7.87 1awtB1 ALA 1038 HA -0.09 0.05 0.50 -0.75 4.34 4.05 1awtB1 ALA 1038 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1awtB1 LEU 1039 H -0.02 0.41 -0.26 -0.55 8.37 7.95 1awtB1 LEU 1039 HA -0.29 0.04 0.53 -0.75 4.35 3.88 1awtB1 LEU 1039 HB2 0.16 0.14 0.19 -0.04 1.64 2.09 1awtB1 LEU 1039 HB3 -0.49 -0.14 0.05 -0.04 1.64 1.02 1awtB1 LEU 1039 HG -0.05 0.05 0.02 -0.04 1.64 1.63 1awtB1 LEU 1039 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.90 1awtB1 LEU 1039 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 1awtB1 SER 1040 H -0.05 0.52 -0.17 -0.55 8.46 8.21 1awtB1 SER 1040 HA 0.01 -0.03 0.24 -0.75 4.49 3.95 1awtB1 SER 1040 HB2 -0.10 0.10 0.04 -0.04 3.95 3.95 1awtB1 SER 1040 HB3 -0.11 -0.08 -0.04 -0.04 3.93 3.65 1awtB1 THR 1041 H -0.10 0.19 -0.38 -0.55 8.28 7.43 1awtB1 THR 1041 HA -0.09 0.14 0.64 -0.75 4.39 4.33 1awtB1 THR 1041 HB -0.07 0.01 0.10 -0.04 4.32 4.32 1awtB1 THR 1041 HG23 -0.06 0.10 0.08 -0.04 1.22 1.30 1awtB1 GLY 1042 H -0.18 0.19 -0.33 -0.55 8.43 7.57 1awtB1 GLY 1042 HA2 -0.27 0.16 0.35 -0.51 4.01 3.73 1awtB1 GLY 1042 HA3 -0.16 0.14 0.46 -0.51 4.01 3.93 1awtB1 GLU 1043 H -0.17 0.14 -0.20 -0.55 8.60 7.83 1awtB1 GLU 1043 HA -0.11 0.19 0.52 -0.75 4.29 4.14 1awtB1 GLU 1043 HB2 -0.08 0.01 0.13 -0.04 2.09 2.11 1awtB1 GLU 1043 HB3 -0.09 -0.01 -0.00 -0.04 1.99 1.85 1awtB1 GLU 1043 HG2 -0.13 0.01 -0.06 -0.04 2.34 2.12 1awtB1 GLU 1043 HG3 -0.11 0.02 -0.12 -0.04 2.34 2.08 1awtB1 LYS 1044 H -0.32 0.05 -0.57 -0.55 8.42 7.03 1awtB1 LYS 1044 HA -0.17 0.23 0.87 -0.75 4.32 4.50 1awtB1 LYS 1044 HB2 -0.62 -0.02 -0.05 -0.04 1.87 1.13 1awtB1 LYS 1044 HB3 -0.75 0.00 0.04 -0.04 1.79 1.04 1awtB1 LYS 1044 HG2 -0.26 -0.04 -0.00 -0.04 1.46 1.12 1awtB1 LYS 1044 HG3 -0.15 0.06 0.07 -0.04 1.46 1.39 1awtB1 LYS 1044 HD2 -0.19 -0.05 -0.50 -0.04 1.69 0.91 1awtB1 LYS 1044 HD3 -0.21 -0.06 -0.11 -0.04 1.68 1.26 1awtB1 LYS 1044 HE2 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1awtB1 LYS 1044 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1awtB1 GLY 1045 H -0.21 0.29 -0.20 -0.55 8.43 7.75 1awtB1 GLY 1045 HA2 -0.04 0.04 0.36 -0.51 4.01 3.87 1awtB1 GLY 1045 HA3 0.05 0.17 0.86 -0.51 4.01 4.57 1awtB1 PHE 1046 H -0.55 0.01 -0.30 -0.55 8.34 6.94 1awtB1 PHE 1046 HA -0.19 0.27 0.78 -0.75 4.62 4.72 1awtB1 PHE 1046 HB2 -0.43 -0.23 0.22 -0.04 3.15 2.66 1awtB1 PHE 1046 HB3 -0.04 0.06 0.03 -0.04 3.06 3.06 1awtB1 PHE 1046 HD2 -0.06 -0.07 -0.04 -0.04 7.28 7.07 1awtB1 PHE 1046 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1awtB1 PHE 1046 HZ -0.02 0.06 0.00 -0.04 7.32 7.32 1awtB1 GLY 1047 H -1.05 0.07 0.14 -0.55 8.43 7.04 1awtB1 GLY 1047 HA2 -0.76 -0.08 0.35 -0.51 4.01 3.02 1awtB1 GLY 1047 HA3 -0.43 0.38 0.98 -0.51 4.01 4.44 1awtB1 TYR 1048 H -0.23 0.21 -0.02 -0.55 8.29 7.70 1awtB1 TYR 1048 HA -0.07 0.05 0.33 -0.75 4.56 4.12 1awtB1 TYR 1048 HB2 -0.28 0.06 -0.07 -0.04 3.06 2.74 1awtB1 TYR 1048 HB3 -0.28 -0.02 0.01 -0.04 2.98 2.65 1awtB1 TYR 1048 HD2 0.02 -0.06 -0.13 -0.04 7.15 6.94 1awtB1 TYR 1048 HE2 0.21 0.04 0.05 -0.04 6.85 7.11 1awtB1 LYS 1049 H -0.10 0.13 -0.25 -0.55 8.42 7.65 1awtB1 LYS 1049 HA -0.06 0.07 0.34 -0.75 4.32 3.91 1awtB1 LYS 1049 HB2 -0.08 0.00 0.04 -0.04 1.87 1.80 1awtB1 LYS 1049 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 1awtB1 LYS 1049 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.25 1awtB1 LYS 1049 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1awtB1 LYS 1049 HD2 -0.01 -0.07 -0.13 -0.04 1.69 1.44 1awtB1 LYS 1049 HD3 -0.01 0.11 -0.14 -0.04 1.68 1.60 1awtB1 LYS 1049 HE2 0.00 -0.08 0.05 -0.04 2.99 2.92 1awtB1 LYS 1049 HE3 0.00 0.37 0.27 -0.04 2.99 3.59 1awtB1 GLY 1050 H -0.01 0.73 0.30 -0.55 8.43 8.91 1awtB1 GLY 1050 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 1awtB1 GLY 1050 HA3 0.04 0.11 0.67 -0.51 4.01 4.31 1awtB1 SER 1051 H 0.07 0.46 -0.31 -0.55 8.46 8.14 1awtB1 SER 1051 HA 0.23 0.07 0.39 -0.75 4.49 4.43 1awtB1 SER 1051 HB2 0.18 -0.10 -0.08 -0.04 3.95 3.91 1awtB1 SER 1051 HB3 0.22 0.03 -0.05 -0.04 3.93 4.09 1awtB1 CYS 1052 H 0.16 0.08 0.17 -0.55 8.50 8.36 1awtB1 CYS 1052 HA 0.16 0.25 1.14 -0.75 4.58 5.38 1awtB1 CYS 1052 HB2 0.16 0.09 0.04 -0.04 2.97 3.22 1awtB1 CYS 1052 HB3 0.11 0.01 -0.10 -0.04 2.97 2.95 1awtB1 PHE 1053 H 0.37 0.57 0.24 -0.55 8.34 8.97 1awtB1 PHE 1053 HA 0.01 0.14 1.00 -0.75 4.62 5.02 1awtB1 PHE 1053 HB2 0.08 -0.03 0.18 -0.04 3.15 3.34 1awtB1 PHE 1053 HB3 0.02 0.04 -0.00 -0.04 3.06 3.08 1awtB1 PHE 1053 HD2 0.09 0.06 -0.39 -0.04 7.28 7.00 1awtB1 PHE 1053 HE2 0.31 0.02 -0.26 -0.04 7.38 7.40 1awtB1 PHE 1053 HZ 0.59 -0.03 -0.18 -0.04 7.32 7.66 1awtB1 HIS 1054 H 0.09 0.14 0.02 -0.55 8.41 8.11 1awtB1 HIS 1054 HA 0.08 0.08 0.42 -0.75 4.63 4.46 1awtB1 HIS 1054 HB2 0.04 0.06 -0.01 -0.04 3.26 3.31 1awtB1 HIS 1054 HB3 0.04 -0.04 -0.12 -0.04 3.20 3.05 1awtB1 HIS 1054 HD2 0.02 0.11 -0.34 -0.04 6.97 6.71 1awtB1 HIS 1054 HE1 -0.09 0.03 -0.13 -0.04 7.75 7.51 1awtB1 ARG 1055 H -0.29 0.33 -0.26 -0.55 8.46 7.69 1awtB1 ARG 1055 HA 0.02 0.28 0.82 -0.75 4.34 4.72 1awtB1 ARG 1055 HB2 -0.05 0.00 -0.27 -0.04 1.90 1.54 1awtB1 ARG 1055 HB3 -0.24 -0.08 0.11 -0.04 1.80 1.55 1awtB1 ARG 1055 HG2 0.01 -0.04 -0.15 -0.04 1.67 1.44 1awtB1 ARG 1055 HG3 0.05 0.02 0.02 -0.04 1.67 1.71 1awtB1 ARG 1055 HD2 0.09 0.02 -0.04 -0.04 3.22 3.24 1awtB1 ARG 1055 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 1awtB1 ILE 1056 H 0.06 0.90 0.22 -0.55 8.25 8.88 1awtB1 ILE 1056 HA 0.05 0.10 0.99 -0.75 4.18 4.57 1awtB1 ILE 1056 HB 0.08 0.01 0.08 -0.04 1.89 2.01 1awtB1 ILE 1056 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.47 1awtB1 ILE 1056 HG13 0.14 -0.03 -0.37 -0.04 1.21 0.91 1awtB1 ILE 1056 HG23 0.03 0.00 -0.22 -0.04 0.93 0.70 1awtB1 ILE 1056 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 1awtB1 ILE 1057 H 0.05 0.21 0.07 -0.55 8.25 8.04 1awtB1 ILE 1057 HA 0.09 0.42 0.96 -0.75 4.18 4.90 1awtB1 ILE 1057 HB 0.30 -0.11 0.10 -0.04 1.89 2.13 1awtB1 ILE 1057 HG12 0.10 -0.00 -0.42 -0.04 1.49 1.12 1awtB1 ILE 1057 HG13 0.10 -0.11 -0.31 -0.04 1.21 0.85 1awtB1 ILE 1057 HG23 0.16 0.04 -0.08 -0.04 0.93 1.02 1awtB1 ILE 1057 HD13 0.17 0.07 -0.17 -0.04 0.88 0.90 1awtB1 PRO 1058 HA 0.05 0.06 0.40 -0.51 4.44 4.44 1awtB1 PRO 1058 HB2 0.05 -0.06 -0.03 -0.04 2.28 2.19 1awtB1 PRO 1058 HB3 0.03 0.06 0.02 -0.04 2.02 2.09 1awtB1 PRO 1058 HG2 0.04 0.03 -0.24 -0.04 2.03 1.82 1awtB1 PRO 1058 HG3 0.03 0.26 -0.05 -0.04 2.03 2.23 1awtB1 PRO 1058 HD2 0.06 0.16 -0.11 -0.04 3.68 3.75 1awtB1 PRO 1058 HD3 0.06 0.16 0.04 -0.04 3.65 3.87 1awtB1 GLY 1059 H 0.07 0.19 0.12 -0.55 8.43 8.26 1awtB1 GLY 1059 HA2 0.09 0.06 0.31 -0.51 4.01 3.97 1awtB1 GLY 1059 HA3 0.10 0.05 0.40 -0.51 4.01 4.05 1awtB1 PHE 1060 H 0.22 0.43 -0.47 -0.55 8.34 7.97 1awtB1 PHE 1060 HA 0.16 0.14 0.63 -0.75 4.62 4.80 1awtB1 PHE 1060 HB2 0.10 0.01 -0.18 -0.04 3.15 3.04 1awtB1 PHE 1060 HB3 0.08 0.21 0.03 -0.04 3.06 3.33 1awtB1 PHE 1060 HD2 0.16 0.02 -0.03 -0.04 7.28 7.39 1awtB1 PHE 1060 HE2 0.10 -0.04 -0.06 -0.04 7.38 7.34 1awtB1 PHE 1060 HZ 0.05 -0.04 -0.08 -0.04 7.32 7.21 1awtB1 CYS 1062 HA 0.09 -0.07 0.44 -0.75 4.58 4.29 1awtB1 CYS 1062 HB2 0.13 -0.07 0.15 -0.04 2.97 3.14 1awtB1 CYS 1062 HB3 0.05 -0.02 -0.04 -0.04 2.97 2.93 1awtB1 GLN 1063 H 0.06 0.96 0.41 -0.55 8.47 9.36 1awtB1 GLN 1063 HA 0.03 0.26 1.23 -0.75 4.36 5.12 1awtB1 GLN 1063 HB2 -0.09 -0.02 0.05 -0.04 2.15 2.05 1awtB1 GLN 1063 HB3 -0.26 -0.05 0.22 -0.04 2.02 1.88 1awtB1 GLN 1063 HG2 -0.28 -0.12 -0.08 -0.04 2.40 1.88 1awtB1 GLN 1063 HG3 -0.04 0.18 0.11 -0.04 2.39 2.59 1awtB1 GLN 1063 HE21 0.11 0.03 -0.05 -0.04 6.97 7.01 1awtB1 GLN 1063 HE22 0.12 0.01 -0.01 -0.04 7.69 7.76 1awtB1 GLY 1064 H -0.64 0.73 0.40 -0.55 8.43 8.37 1awtB1 GLY 1064 HA2 -0.34 0.01 0.67 -0.51 4.01 3.84 1awtB1 GLY 1064 HA3 -0.99 0.07 0.36 -0.51 4.01 2.94 1awtB1 GLY 1065 H -0.15 0.24 0.07 -0.55 8.43 8.05 1awtB1 GLY 1065 HA2 0.92 0.04 0.27 -0.51 4.01 4.73 1awtB1 GLY 1065 HA3 0.26 0.27 0.67 -0.51 4.01 4.71 1awtB1 ASP 1066 H 0.03 0.16 -0.29 -0.55 8.40 7.75 1awtB1 ASP 1066 HA -0.28 0.16 0.59 -0.75 4.63 4.35 1awtB1 ASP 1066 HB2 -0.13 0.25 -0.01 -0.04 2.71 2.77 1awtB1 ASP 1066 HB3 -0.18 0.05 0.22 -0.04 2.70 2.75 1awtB1 PHE 1067 H -0.55 0.34 -0.02 -0.55 8.34 7.56 1awtB1 PHE 1067 HA -0.40 0.19 0.58 -0.75 4.62 4.23 1awtB1 PHE 1067 HB2 -0.06 0.17 0.10 -0.04 3.15 3.32 1awtB1 PHE 1067 HB3 -0.06 0.00 -0.07 -0.04 3.06 2.89 1awtB1 PHE 1067 HD2 -0.17 0.07 -0.20 -0.04 7.28 6.94 1awtB1 PHE 1067 HE2 -0.22 0.07 -0.01 -0.04 7.38 7.18 1awtB1 PHE 1067 HZ 0.15 0.19 0.00 -0.04 7.32 7.62 1awtB1 THR 1068 H -0.62 -0.19 -0.17 -0.55 8.28 6.75 1awtB1 THR 1068 HA -0.11 0.36 0.87 -0.75 4.39 4.76 1awtB1 THR 1068 HB -0.16 0.16 0.02 -0.04 4.32 4.30 1awtB1 THR 1068 HG23 -0.37 0.04 -0.02 -0.04 1.22 0.84 1awtB1 ARG 1069 H -0.28 -0.21 0.06 -0.55 8.46 7.48 1awtB1 ARG 1069 HA 0.05 0.35 0.81 -0.75 4.34 4.79 1awtB1 ARG 1069 HB2 -0.13 -0.29 -0.02 -0.04 1.90 1.42 1awtB1 ARG 1069 HB3 -0.05 0.10 -0.05 -0.04 1.80 1.76 1awtB1 ARG 1069 HG2 -0.04 0.12 -0.09 -0.04 1.67 1.62 1awtB1 ARG 1069 HG3 -0.10 -0.10 -0.23 -0.04 1.67 1.20 1awtB1 ARG 1069 HD2 -0.09 -0.07 -0.40 -0.04 3.22 2.61 1awtB1 ARG 1069 HD3 -0.05 0.03 -0.10 -0.04 3.22 3.06 1awtB1 HIS 1070 H -0.33 -0.22 -0.12 -0.55 8.41 7.20 1awtB1 HIS 1070 HA -0.10 0.14 0.44 -0.75 4.63 4.36 1awtB1 HIS 1070 HB2 -0.02 0.15 0.12 -0.04 3.26 3.48 1awtB1 HIS 1070 HB3 0.01 -0.05 0.13 -0.04 3.20 3.24 1awtB1 HIS 1070 HD2 0.06 -0.12 0.03 -0.04 6.97 6.89 1awtB1 HIS 1070 HE1 0.03 0.10 -0.19 -0.04 7.75 7.65 1awtB1 ASN 1071 H -0.35 -0.45 0.10 -0.55 8.53 7.28 1awtB1 ASN 1071 HA -0.23 0.16 0.31 -0.75 4.76 4.25 1awtB1 ASN 1071 HB2 -0.06 0.04 0.13 -0.04 2.88 2.96 1awtB1 ASN 1071 HB3 -0.04 0.33 -0.07 -0.04 2.79 2.97 1awtB1 ASN 1071 HD21 -0.04 -0.02 -0.10 -0.04 7.03 6.82 1awtB1 ASN 1071 HD22 -0.03 0.09 -0.07 -0.04 7.74 7.69 1awtB1 GLY 1072 H -0.47 -0.31 0.17 -0.55 8.43 7.27 1awtB1 GLY 1072 HA2 -0.17 0.06 0.31 -0.51 4.01 3.70 1awtB1 GLY 1072 HA3 -0.10 0.35 0.90 -0.51 4.01 4.64 1awtB1 THR 1073 H -0.17 -0.12 -0.01 -0.55 8.28 7.43 1awtB1 THR 1073 HA -0.07 0.32 0.80 -0.75 4.39 4.68 1awtB1 THR 1073 HB -0.08 -0.06 -0.06 -0.04 4.32 4.08 1awtB1 THR 1073 HG23 -0.05 0.02 0.05 -0.04 1.22 1.20 1awtB1 GLY 1074 H -0.19 -0.24 0.01 -0.55 8.43 7.46 1awtB1 GLY 1074 HA2 -0.17 0.42 0.92 -0.51 4.01 4.67 1awtB1 GLY 1074 HA3 -0.25 -0.34 0.40 -0.51 4.01 3.31 1awtB1 GLY 1075 H -0.44 0.04 0.11 -0.55 8.43 7.60 1awtB1 GLY 1075 HA2 -1.10 -0.03 0.42 -0.51 4.01 2.79 1awtB1 GLY 1075 HA3 -0.45 0.13 0.69 -0.51 4.01 3.86 1awtB1 LYS 1076 H -0.30 0.19 0.07 -0.55 8.42 7.83 1awtB1 LYS 1076 HA -0.06 0.29 0.71 -0.75 4.32 4.51 1awtB1 LYS 1076 HB2 -0.09 0.04 0.24 -0.04 1.87 2.03 1awtB1 LYS 1076 HB3 -0.16 -0.01 -0.00 -0.04 1.79 1.57 1awtB1 LYS 1076 HG2 -0.34 -0.14 0.07 -0.04 1.46 1.01 1awtB1 LYS 1076 HG3 -0.44 0.08 0.12 -0.04 1.46 1.18 1awtB1 LYS 1076 HD2 -0.32 -0.04 0.04 -0.04 1.69 1.34 1awtB1 LYS 1076 HD3 -0.15 0.27 0.12 -0.04 1.68 1.88 1awtB1 LYS 1076 HE2 -0.16 -0.08 0.01 -0.04 2.99 2.72 1awtB1 LYS 1076 HE3 -0.11 -0.00 0.02 -0.04 2.99 2.85 1awtB1 SER 1077 H 0.12 0.16 -0.23 -0.55 8.46 7.96 1awtB1 SER 1077 HA 0.26 0.11 0.18 -0.75 4.49 4.29 1awtB1 SER 1077 HB2 0.28 -0.21 0.06 -0.04 3.95 4.05 1awtB1 SER 1077 HB3 0.48 0.30 0.03 -0.04 3.93 4.69 1awtB1 ILE 1078 H -0.10 0.11 0.11 -0.55 8.25 7.82 1awtB1 ILE 1078 HA 0.22 0.27 0.64 -0.75 4.18 4.55 1awtB1 ILE 1078 HB -0.22 0.06 0.01 -0.04 1.89 1.70 1awtB1 ILE 1078 HG12 -0.53 -0.06 0.11 -0.04 1.49 0.97 1awtB1 ILE 1078 HG13 -1.30 -0.03 -0.04 -0.04 1.21 -0.20 1awtB1 ILE 1078 HG23 -0.25 0.01 -0.06 -0.04 0.93 0.59 1awtB1 ILE 1078 HD13 -0.42 0.02 -0.08 -0.04 0.88 0.36 1awtB1 TYR 1079 H -0.35 -0.00 -0.05 -0.55 8.29 7.33 1awtB1 TYR 1079 HA -0.00 0.14 0.38 -0.75 4.56 4.32 1awtB1 TYR 1079 HB2 -0.03 -0.06 -0.05 -0.04 3.06 2.88 1awtB1 TYR 1079 HB3 -0.05 0.05 0.09 -0.04 2.98 3.03 1awtB1 TYR 1079 HD2 -0.58 0.03 -0.04 -0.04 7.15 6.51 1awtB1 TYR 1079 HE2 -0.43 0.03 -0.08 -0.04 6.85 6.32 1awtB1 GLY 1080 H 0.12 0.06 -1.25 -0.55 8.43 6.81 1awtB1 GLY 1080 HA2 0.08 0.10 0.21 -0.51 4.01 3.90 1awtB1 GLY 1080 HA3 0.10 0.06 0.45 -0.51 4.01 4.11 1awtB1 GLU 1081 H 0.11 -0.12 0.01 -0.55 8.60 8.06 1awtB1 GLU 1081 HA 0.02 0.10 0.52 -0.75 4.29 4.17 1awtB1 GLU 1081 HB2 -0.00 0.04 -0.06 -0.04 2.09 2.03 1awtB1 GLU 1081 HB3 -0.03 0.06 0.10 -0.04 1.99 2.08 1awtB1 GLU 1081 HG2 0.00 0.02 -0.11 -0.04 2.34 2.21 1awtB1 GLU 1081 HG3 0.02 0.04 -0.56 -0.04 2.34 1.80 1awtB1 LYS 1082 H 0.13 -0.05 0.03 -0.55 8.42 7.98 1awtB1 LYS 1082 HA 0.06 0.21 0.42 -0.75 4.32 4.26 1awtB1 LYS 1082 HB2 0.00 0.04 -0.08 -0.04 1.87 1.80 1awtB1 LYS 1082 HB3 0.00 0.17 0.02 -0.04 1.79 1.95 1awtB1 LYS 1082 HG2 0.04 -0.21 -0.20 -0.04 1.46 1.05 1awtB1 LYS 1082 HG3 0.04 0.03 -0.02 -0.04 1.46 1.46 1awtB1 LYS 1082 HD2 0.00 0.06 -0.04 -0.04 1.69 1.68 1awtB1 LYS 1082 HD3 -0.01 0.08 -0.10 -0.04 1.68 1.62 1awtB1 LYS 1082 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.88 1awtB1 LYS 1082 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1awtB1 PHE 1083 H -0.01 1.02 0.32 -0.55 8.34 9.12 1awtB1 PHE 1083 HA 0.05 0.25 0.99 -0.75 4.62 5.16 1awtB1 PHE 1083 HB2 0.05 0.02 0.11 -0.04 3.15 3.28 1awtB1 PHE 1083 HB3 0.18 -0.07 -0.08 -0.04 3.06 3.06 1awtB1 PHE 1083 HD2 0.10 0.11 -0.14 -0.04 7.28 7.31 1awtB1 PHE 1083 HE2 0.08 -0.01 -0.07 -0.04 7.38 7.33 1awtB1 PHE 1083 HZ 0.10 -0.00 -0.04 -0.04 7.32 7.33 1awtB1 GLU 1084 H 0.21 0.17 0.11 -0.55 8.60 8.54 1awtB1 GLU 1084 HA 0.02 -0.00 0.75 -0.75 4.29 4.30 1awtB1 GLU 1084 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1awtB1 GLU 1084 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 1awtB1 GLU 1084 HG2 0.10 -0.11 0.13 -0.04 2.34 2.41 1awtB1 GLU 1084 HG3 0.05 0.08 -0.07 -0.04 2.34 2.36 1awtB1 ASP 1085 H -0.01 0.06 0.15 -0.55 8.40 8.05 1awtB1 ASP 1085 HA -0.11 -0.04 0.40 -0.75 4.63 4.12 1awtB1 ASP 1085 HB2 -0.26 0.09 0.05 -0.04 2.71 2.55 1awtB1 ASP 1085 HB3 -0.60 0.04 0.09 -0.04 2.70 2.18 1awtB1 GLU 1086 H 0.00 0.03 0.20 -0.55 8.60 8.29 1awtB1 GLU 1086 HA -0.01 0.11 0.42 -0.75 4.29 4.06 1awtB1 GLU 1086 HB2 0.02 -0.12 0.17 -0.04 2.09 2.12 1awtB1 GLU 1086 HB3 -0.02 -0.06 0.15 -0.04 1.99 2.01 1awtB1 GLU 1086 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.25 1awtB1 GLU 1086 HG3 -0.02 0.10 0.04 -0.04 2.34 2.42 1awtB1 ASN 1087 H -0.28 0.08 -0.16 -0.55 8.53 7.61 1awtB1 ASN 1087 HA -0.05 0.19 0.27 -0.75 4.76 4.42 1awtB1 ASN 1087 HB2 0.01 -0.11 0.20 -0.04 2.88 2.94 1awtB1 ASN 1087 HB3 -0.02 0.29 0.04 -0.04 2.79 3.05 1awtB1 ASN 1087 HD21 -0.02 0.00 -0.10 -0.04 7.03 6.87 1awtB1 ASN 1087 HD22 -0.01 0.09 0.03 -0.04 7.74 7.82 1awtB1 PHE 1088 H 0.07 0.15 0.06 -0.55 8.34 8.08 1awtB1 PHE 1088 HA 0.03 0.06 0.41 -0.75 4.62 4.36 1awtB1 PHE 1088 HB2 0.03 0.02 0.03 -0.04 3.15 3.18 1awtB1 PHE 1088 HB3 0.04 -0.02 0.23 -0.04 3.06 3.27 1awtB1 PHE 1088 HD2 0.06 -0.05 -0.17 -0.04 7.28 7.07 1awtB1 PHE 1088 HE2 0.04 -0.12 -0.49 -0.04 7.38 6.78 1awtB1 PHE 1088 HZ -0.01 -0.08 -0.11 -0.04 7.32 7.08 1awtB1 ILE 1089 H 0.02 0.11 0.13 -0.55 8.25 7.96 1awtB1 ILE 1089 HA 0.04 0.17 0.59 -0.75 4.18 4.23 1awtB1 ILE 1089 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 1awtB1 ILE 1089 HG12 0.02 0.06 0.04 -0.04 1.49 1.58 1awtB1 ILE 1089 HG13 0.03 -0.16 0.04 -0.04 1.21 1.08 1awtB1 ILE 1089 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1awtB1 ILE 1089 HD13 0.00 0.03 0.04 -0.04 0.88 0.92 1awtB1 LEU 1090 H 0.02 0.01 -0.28 -0.55 8.37 7.57 1awtB1 LEU 1090 HA -0.06 0.20 0.92 -0.75 4.35 4.66 1awtB1 LEU 1090 HB2 -0.09 -0.00 0.01 -0.04 1.64 1.52 1awtB1 LEU 1090 HB3 -0.16 0.06 0.02 -0.04 1.64 1.51 1awtB1 LEU 1090 HG -0.09 -0.15 -0.13 -0.04 1.64 1.23 1awtB1 LEU 1090 HD13 -0.31 0.05 -0.09 -0.04 0.93 0.54 1awtB1 LEU 1090 HD23 -0.19 0.07 -0.24 -0.04 0.89 0.48 1awtB1 LYS 1091 H -0.05 0.17 0.15 -0.55 8.42 8.13 1awtB1 LYS 1091 HA 0.07 0.17 0.81 -0.75 4.32 4.62 1awtB1 LYS 1091 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 1awtB1 LYS 1091 HB3 0.04 0.02 -0.08 -0.04 1.79 1.73 1awtB1 LYS 1091 HG2 0.05 0.05 -0.07 -0.04 1.46 1.45 1awtB1 LYS 1091 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 1awtB1 LYS 1091 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1awtB1 LYS 1091 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1awtB1 LYS 1091 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 1awtB1 LYS 1091 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1awtB1 HIS 1092 H 0.27 0.22 0.00 -0.55 8.41 8.35 1awtB1 HIS 1092 HA -0.03 0.10 0.52 -0.75 4.63 4.47 1awtB1 HIS 1092 HB2 -0.18 0.10 0.01 -0.04 3.26 3.16 1awtB1 HIS 1092 HB3 -0.08 0.02 0.13 -0.04 3.20 3.23 1awtB1 HIS 1092 HD2 0.09 0.05 -0.07 -0.04 6.97 6.99 1awtB1 HIS 1092 HE1 0.19 0.20 -0.07 -0.04 7.75 8.02 1awtB1 THR 1093 H -0.03 0.42 0.11 -0.55 8.28 8.23 1awtB1 THR 1093 HA 0.00 0.08 0.50 -0.75 4.39 4.21 1awtB1 THR 1093 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1awtB1 THR 1093 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1awtB1 GLY 1094 H 0.01 0.13 -0.16 -0.55 8.43 7.87 1awtB1 GLY 1094 HA2 0.03 -0.04 -0.05 -0.51 4.01 3.44 1awtB1 GLY 1094 HA3 0.02 0.18 0.44 -0.51 4.01 4.14 1awtB1 PRO 1095 HA 0.04 0.15 0.16 -0.51 4.44 4.28 1awtB1 PRO 1095 HB2 0.01 0.01 -0.06 -0.04 2.28 2.21 1awtB1 PRO 1095 HB3 0.03 0.11 -0.12 -0.04 2.02 1.99 1awtB1 PRO 1095 HG2 0.03 0.06 -0.03 -0.04 2.03 2.05 1awtB1 PRO 1095 HG3 0.05 0.06 -0.29 -0.04 2.03 1.81 1awtB1 PRO 1095 HD2 0.02 0.14 0.10 -0.04 3.68 3.90 1awtB1 PRO 1095 HD3 0.04 0.04 0.06 -0.04 3.65 3.74 1awtB1 GLY 1096 H 0.03 0.91 0.27 -0.55 8.43 9.10 1awtB1 GLY 1096 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1awtB1 GLY 1096 HA3 -0.00 0.19 0.69 -0.51 4.01 4.38 1awtB1 ILE 1097 H 0.01 0.36 -0.21 -0.55 8.25 7.86 1awtB1 ILE 1097 HA -0.01 0.07 0.56 -0.75 4.18 4.04 1awtB1 ILE 1097 HB 0.00 0.04 0.19 -0.04 1.89 2.08 1awtB1 ILE 1097 HG12 -0.00 0.20 -0.01 -0.04 1.49 1.64 1awtB1 ILE 1097 HG13 -0.03 -0.31 0.18 -0.04 1.21 1.00 1awtB1 ILE 1097 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.53 1awtB1 ILE 1097 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 1awtB1 LEU 1098 H -0.07 0.87 0.44 -0.55 8.37 9.06 1awtB1 LEU 1098 HA -0.12 0.28 0.94 -0.75 4.35 4.70 1awtB1 LEU 1098 HB2 -0.14 0.02 -0.10 -0.04 1.64 1.38 1awtB1 LEU 1098 HB3 -0.40 -0.22 -0.10 -0.04 1.64 0.88 1awtB1 LEU 1098 HG -1.18 -0.03 -0.21 -0.04 1.64 0.18 1awtB1 LEU 1098 HD13 -0.63 0.05 -0.13 -0.04 0.93 0.18 1awtB1 LEU 1098 HD23 -1.36 -0.01 -0.14 -0.04 0.89 -0.67 1awtB1 SER 1099 H -0.35 0.86 0.26 -0.55 8.46 8.68 1awtB1 SER 1099 HA 0.11 0.12 0.79 -0.75 4.49 4.76 1awtB1 SER 1099 HB2 -0.34 -0.05 -0.28 -0.04 3.95 3.24 1awtB1 SER 1099 HB3 -1.52 0.08 -0.05 -0.04 3.93 2.39 1awtB1 ALA 1101 HA 0.52 -0.10 0.11 -0.75 4.34 4.12 1awtB1 ALA 1101 HB3 0.25 -0.03 -0.17 -0.04 1.41 1.41 1awtB1 ASN 1102 H 0.19 0.01 0.07 -0.55 8.53 8.25 1awtB1 ASN 1102 HA -0.00 0.21 0.71 -0.75 4.76 4.92 1awtB1 ASN 1102 HB2 -0.08 -0.02 -0.13 -0.04 2.88 2.62 1awtB1 ASN 1102 HB3 -0.08 -0.08 -0.05 -0.04 2.79 2.54 1awtB1 ASN 1102 HD21 -1.01 0.16 0.03 -0.04 7.03 6.17 1awtB1 ASN 1102 HD22 -0.17 -0.14 0.11 -0.04 7.74 7.49 1awtB1 ALA 1103 H -0.03 0.29 0.01 -0.55 8.40 8.13 1awtB1 ALA 1103 HA 0.01 0.14 0.82 -0.75 4.34 4.56 1awtB1 ALA 1103 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1awtB1 GLY 1104 H -0.03 0.12 -0.11 -0.55 8.43 7.87 1awtB1 GLY 1104 HA2 -0.02 0.00 0.37 -0.51 4.01 3.85 1awtB1 GLY 1104 HA3 -0.01 0.10 0.42 -0.51 4.01 4.01 1awtB1 PRO 1105 HA 0.00 -0.11 0.36 -0.51 4.44 4.18 1awtB1 PRO 1105 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1awtB1 PRO 1105 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1awtB1 PRO 1105 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1awtB1 PRO 1105 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 1awtB1 PRO 1105 HD2 -0.01 0.12 0.11 -0.04 3.68 3.86 1awtB1 PRO 1105 HD3 -0.04 0.11 0.19 -0.04 3.65 3.87 1awtB1 ASN 1106 H 0.04 0.04 0.14 -0.55 8.53 8.19 1awtB1 ASN 1106 HA 0.01 -0.19 0.40 -0.75 4.76 4.23 1awtB1 ASN 1106 HB2 0.02 0.17 -0.17 -0.04 2.88 2.86 1awtB1 ASN 1106 HB3 0.02 0.03 0.26 -0.04 2.79 3.05 1awtB1 ASN 1106 HD21 0.08 0.06 0.04 -0.04 7.03 7.17 1awtB1 ASN 1106 HD22 0.07 -0.10 0.12 -0.04 7.74 7.80 1awtB1 THR 1107 H -0.06 -0.08 -0.15 -0.55 8.28 7.44 1awtB1 THR 1107 HA -0.05 0.13 0.51 -0.75 4.39 4.23 1awtB1 THR 1107 HB -0.04 -0.05 0.09 -0.04 4.32 4.27 1awtB1 THR 1107 HG23 -0.02 0.08 -0.29 -0.04 1.22 0.95 1awtB1 ASN 1108 H -0.26 0.87 0.19 -0.55 8.53 8.78 1awtB1 ASN 1108 HA -0.27 0.15 0.72 -0.75 4.76 4.60 1awtB1 ASN 1108 HB2 -1.47 0.02 -0.01 -0.04 2.88 1.38 1awtB1 ASN 1108 HB3 -1.16 0.06 -0.10 -0.04 2.79 1.55 1awtB1 ASN 1108 HD21 -0.17 -0.09 -0.01 -0.04 7.03 6.73 1awtB1 ASN 1108 HD22 -0.22 0.17 -0.07 -0.04 7.74 7.58 1awtB1 GLY 1109 H -0.12 0.23 0.02 -0.55 8.43 8.02 1awtB1 GLY 1109 HA2 0.05 0.01 0.77 -0.51 4.01 4.33 1awtB1 GLY 1109 HA3 -0.02 0.17 0.29 -0.51 4.01 3.95 1awtB1 SER 1110 H 0.03 0.13 0.14 -0.55 8.46 8.21 1awtB1 SER 1110 HA 0.34 0.17 0.81 -0.75 4.49 5.06 1awtB1 SER 1110 HB2 0.26 0.02 0.06 -0.04 3.95 4.24 1awtB1 SER 1110 HB3 0.17 -0.06 -0.26 -0.04 3.93 3.73 1awtB1 GLN 1111 H 0.08 -0.08 0.14 -0.55 8.47 8.07 1awtB1 GLN 1111 HA 0.13 0.05 0.77 -0.75 4.36 4.55 1awtB1 GLN 1111 HB2 0.06 0.14 0.23 -0.04 2.15 2.53 1awtB1 GLN 1111 HB3 0.07 0.09 0.17 -0.04 2.02 2.31 1awtB1 GLN 1111 HG2 0.04 -0.04 -0.18 -0.04 2.40 2.18 1awtB1 GLN 1111 HG3 -0.03 -0.09 -0.17 -0.04 2.39 2.06 1awtB1 GLN 1111 HE21 -0.08 0.11 -0.43 -0.04 6.97 6.52 1awtB1 GLN 1111 HE22 -0.11 0.35 -0.06 -0.04 7.69 7.83 1awtB1 PHE 1112 H -0.36 0.48 0.38 -0.55 8.34 8.29 1awtB1 PHE 1112 HA 0.19 0.34 1.29 -0.75 4.62 5.69 1awtB1 PHE 1112 HB2 0.10 0.08 0.07 -0.04 3.15 3.36 1awtB1 PHE 1112 HB3 0.28 -0.02 -0.32 -0.04 3.06 2.96 1awtB1 PHE 1112 HD2 0.33 0.16 -0.32 -0.04 7.28 7.41 1awtB1 PHE 1112 HE2 0.08 -0.01 -0.16 -0.04 7.38 7.26 1awtB1 PHE 1112 HZ -0.11 -0.00 -0.16 -0.04 7.32 7.01 1awtB1 PHE 1113 H 0.11 0.70 0.34 -0.55 8.34 8.94 1awtB1 PHE 1113 HA 0.18 0.33 0.95 -0.75 4.62 5.32 1awtB1 PHE 1113 HB2 -0.04 0.17 -0.20 -0.04 3.15 3.04 1awtB1 PHE 1113 HB3 -0.03 -0.03 -0.22 -0.04 3.06 2.74 1awtB1 PHE 1113 HD2 -0.01 0.10 -0.55 -0.04 7.28 6.77 1awtB1 PHE 1113 HE2 0.09 -0.03 -0.14 -0.04 7.38 7.26 1awtB1 PHE 1113 HZ -0.09 -0.05 -0.10 -0.04 7.32 7.03 1awtB1 ILE 1114 H 0.36 0.75 0.32 -0.55 8.25 9.13 1awtB1 ILE 1114 HA 0.09 0.14 0.99 -0.75 4.18 4.65 1awtB1 ILE 1114 HB 0.22 0.06 0.14 -0.04 1.89 2.27 1awtB1 ILE 1114 HG12 0.37 -0.06 -0.09 -0.04 1.49 1.67 1awtB1 ILE 1114 HG13 0.60 -0.02 -0.12 -0.04 1.21 1.63 1awtB1 ILE 1114 HG23 0.12 0.00 -0.14 -0.04 0.93 0.87 1awtB1 ILE 1114 HD13 0.53 -0.01 -0.09 -0.04 0.88 1.27 1awtB1 CYS 1115 H 0.04 0.84 0.25 -0.55 8.50 9.09 1awtB1 CYS 1115 HA 0.10 0.17 0.67 -0.75 4.58 4.77 1awtB1 CYS 1115 HB2 0.06 -0.13 0.27 -0.04 2.97 3.12 1awtB1 CYS 1115 HB3 0.09 0.16 0.06 -0.04 2.97 3.23 1awtB1 THR 1116 H 0.08 0.69 0.21 -0.55 8.28 8.70 1awtB1 THR 1116 HA 0.04 0.06 0.77 -0.75 4.39 4.51 1awtB1 THR 1116 HB 0.04 -0.05 0.07 -0.04 4.32 4.33 1awtB1 THR 1116 HG23 0.03 0.07 -0.31 -0.04 1.22 0.97 1awtB1 ALA 1117 H 0.09 0.24 -0.23 -0.55 8.40 7.96 1awtB1 ALA 1117 HA 0.08 0.01 0.30 -0.75 4.34 3.97 1awtB1 ALA 1117 HB3 0.16 0.07 0.01 -0.04 1.41 1.60 1awtB1 LYS 1118 H 0.08 0.16 0.08 -0.55 8.42 8.18 1awtB1 LYS 1118 HA 0.00 -0.00 0.28 -0.75 4.32 3.85 1awtB1 LYS 1118 HB2 0.03 0.08 0.03 -0.04 1.87 1.97 1awtB1 LYS 1118 HB3 0.06 -0.02 0.15 -0.04 1.79 1.95 1awtB1 LYS 1118 HG2 -0.00 -0.16 -0.16 -0.04 1.46 1.10 1awtB1 LYS 1118 HG3 -0.01 0.14 -0.10 -0.04 1.46 1.44 1awtB1 LYS 1118 HD2 0.02 0.21 0.05 -0.04 1.69 1.93 1awtB1 LYS 1118 HD3 0.04 -0.04 0.03 -0.04 1.68 1.66 1awtB1 LYS 1118 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1awtB1 LYS 1118 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1awtB1 THR 1119 H -0.13 0.20 0.08 -0.55 8.28 7.89 1awtB1 THR 1119 HA -1.67 0.22 1.03 -0.75 4.39 3.21 1awtB1 THR 1119 HB -1.24 -0.06 0.08 -0.04 4.32 3.06 1awtB1 THR 1119 HG23 0.18 0.10 -0.26 -0.04 1.22 1.20 1awtB1 GLU 1120 H -0.37 0.26 -0.06 -0.55 8.60 7.88 1awtB1 GLU 1120 HA -0.12 0.02 0.41 -0.75 4.29 3.85 1awtB1 GLU 1120 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1awtB1 GLU 1120 HB3 -0.01 0.06 0.08 -0.04 1.99 2.07 1awtB1 GLU 1120 HG2 0.21 0.03 -0.13 -0.04 2.34 2.40 1awtB1 GLU 1120 HG3 0.11 0.03 -0.02 -0.04 2.34 2.43 1awtB1 TRP 1121 H -0.31 0.11 -0.22 -0.55 7.97 7.01 1awtB1 TRP 1121 HA -0.00 0.12 0.42 -0.75 4.62 4.41 1awtB1 TRP 1121 HB2 -0.03 0.05 0.03 -0.04 3.23 3.24 1awtB1 TRP 1121 HB3 -0.02 0.00 0.07 -0.04 3.23 3.24 1awtB1 TRP 1121 HD1 -0.04 0.02 -0.25 -0.04 7.22 6.91 1awtB1 TRP 1121 HE1 -0.11 0.04 -0.07 -0.04 10.20 10.03 1awtB1 TRP 1121 HE3 -0.01 -0.04 0.04 -0.04 7.59 7.53 1awtB1 TRP 1121 HZ2 -0.22 0.05 -0.04 -0.04 7.44 7.19 1awtB1 TRP 1121 HZ3 -0.00 0.03 0.08 -0.04 7.13 7.20 1awtB1 TRP 1121 HH2 0.00 0.12 0.03 -0.04 7.19 7.29 1awtB1 LEU 1122 H -0.79 0.30 -0.31 -0.55 8.37 7.02 1awtB1 LEU 1122 HA 0.04 0.13 0.61 -0.75 4.35 4.38 1awtB1 LEU 1122 HB2 -1.30 0.09 0.05 -0.04 1.64 0.44 1awtB1 LEU 1122 HB3 -0.32 -0.09 0.11 -0.04 1.64 1.30 1awtB1 LEU 1122 HG -0.82 -0.06 -0.03 -0.04 1.64 0.70 1awtB1 LEU 1122 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.67 1awtB1 LEU 1122 HD23 0.12 0.02 -0.10 -0.04 0.89 0.89 1awtB1 ASP 1123 H -0.07 0.42 -0.38 -0.55 8.40 7.82 1awtB1 ASP 1123 HA 0.26 -0.01 0.52 -0.75 4.63 4.64 1awtB1 ASP 1123 HB2 0.05 0.21 0.24 -0.04 2.71 3.17 1awtB1 ASP 1123 HB3 0.08 0.00 0.05 -0.04 2.70 2.79 1awtB1 GLY 1124 H 0.19 0.18 0.26 -0.55 8.43 8.52 1awtB1 GLY 1124 HA2 -0.58 -0.01 0.37 -0.51 4.01 3.28 1awtB1 GLY 1124 HA3 -0.23 0.19 0.70 -0.51 4.01 4.16 1awtB1 LYS 1125 H 0.05 0.38 -0.41 -0.55 8.42 7.88 1awtB1 LYS 1125 HA -0.11 0.11 0.79 -0.75 4.32 4.36 1awtB1 LYS 1125 HB2 0.24 0.07 0.08 -0.04 1.87 2.22 1awtB1 LYS 1125 HB3 0.17 -0.06 -0.04 -0.04 1.79 1.81 1awtB1 LYS 1125 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 1awtB1 LYS 1125 HG3 0.02 0.06 -0.10 -0.04 1.46 1.40 1awtB1 LYS 1125 HD2 0.15 0.13 0.01 -0.04 1.69 1.94 1awtB1 LYS 1125 HD3 0.15 -0.05 -0.01 -0.04 1.68 1.73 1awtB1 LYS 1125 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1awtB1 LYS 1125 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1awtB1 HIS 1126 H 0.47 0.48 0.21 -0.55 8.41 9.03 1awtB1 HIS 1126 HA 0.32 0.13 0.93 -0.75 4.63 5.26 1awtB1 HIS 1126 HB2 0.51 0.01 0.05 -0.04 3.26 3.79 1awtB1 HIS 1126 HB3 0.44 -0.01 -0.01 -0.04 3.20 3.58 1awtB1 HIS 1126 HD2 0.12 -0.05 -0.16 -0.04 6.97 6.84 1awtB1 HIS 1126 HE1 0.02 0.13 -0.03 -0.04 7.75 7.82 1awtB1 VAL 1127 H 0.09 0.14 0.10 -0.55 8.24 8.03 1awtB1 VAL 1127 HA -0.14 0.14 0.59 -0.75 4.13 3.96 1awtB1 VAL 1127 HB -0.21 -0.01 -0.06 -0.04 2.12 1.80 1awtB1 VAL 1127 HG13 -0.55 -0.03 0.04 -0.04 0.97 0.39 1awtB1 VAL 1127 HG23 -0.20 0.00 0.10 -0.04 0.95 0.82 1awtB1 VAL 1128 H 0.01 0.23 0.22 -0.55 8.24 8.15 1awtB1 VAL 1128 HA -0.02 0.11 0.57 -0.75 4.13 4.03 1awtB1 VAL 1128 HB -0.07 -0.12 0.03 -0.04 2.12 1.92 1awtB1 VAL 1128 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 1awtB1 VAL 1128 HG23 -0.39 0.00 -0.22 -0.04 0.95 0.30 1awtB1 PHE 1129 H 0.51 0.49 0.41 -0.55 8.34 9.20 1awtB1 PHE 1129 HA 0.15 0.09 0.85 -0.75 4.62 4.96 1awtB1 PHE 1129 HB2 0.01 -0.09 0.15 -0.04 3.15 3.18 1awtB1 PHE 1129 HB3 -0.00 -0.02 -0.23 -0.04 3.06 2.76 1awtB1 PHE 1129 HD2 -0.10 -0.03 -0.08 -0.04 7.28 7.03 1awtB1 PHE 1129 HE2 -0.21 -0.01 -0.22 -0.04 7.38 6.90 1awtB1 PHE 1129 HZ -0.63 0.07 -0.19 -0.04 7.32 6.54 1awtB1 GLY 1130 H 0.00 0.44 0.40 -0.55 8.43 8.72 1awtB1 GLY 1130 HA2 -0.83 0.11 0.63 -0.51 4.01 3.41 1awtB1 GLY 1130 HA3 -0.65 0.09 0.52 -0.51 4.01 3.46 1awtB1 LYS 1131 H -0.31 0.09 0.32 -0.55 8.42 7.97 1awtB1 LYS 1131 HA -0.03 0.28 0.67 -0.75 4.32 4.48 1awtB1 LYS 1131 HB2 0.03 0.10 -0.13 -0.04 1.87 1.84 1awtB1 LYS 1131 HB3 0.13 0.03 -0.15 -0.04 1.79 1.76 1awtB1 LYS 1131 HG2 0.44 -0.06 -0.14 -0.04 1.46 1.66 1awtB1 LYS 1131 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1awtB1 LYS 1131 HD2 0.03 0.13 -0.19 -0.04 1.69 1.62 1awtB1 LYS 1131 HD3 0.11 -0.03 -0.11 -0.04 1.68 1.60 1awtB1 LYS 1131 HE2 0.03 0.03 -0.09 -0.04 2.99 2.93 1awtB1 LYS 1131 HE3 0.10 -0.06 -0.08 -0.04 2.99 2.91 1awtB1 VAL 1132 H -0.02 0.72 0.26 -0.55 8.24 8.64 1awtB1 VAL 1132 HA -0.25 0.29 0.64 -0.75 4.13 4.05 1awtB1 VAL 1132 HB -0.06 -0.05 0.17 -0.04 2.12 2.14 1awtB1 VAL 1132 HG13 -0.15 -0.00 -0.21 -0.04 0.97 0.56 1awtB1 VAL 1132 HG23 -0.05 0.07 0.08 -0.04 0.95 1.02 1awtB1 LYS 1133 H -0.17 0.19 0.23 -0.55 8.42 8.12 1awtB1 LYS 1133 HA -0.06 0.13 0.60 -0.75 4.32 4.22 1awtB1 LYS 1133 HB2 -0.09 -0.05 -0.04 -0.04 1.87 1.65 1awtB1 LYS 1133 HB3 -0.06 -0.00 0.05 -0.04 1.79 1.73 1awtB1 LYS 1133 HG2 -0.11 0.12 0.01 -0.04 1.46 1.44 1awtB1 LYS 1133 HG3 -0.13 -0.06 -0.14 -0.04 1.46 1.09 1awtB1 LYS 1133 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.50 1awtB1 LYS 1133 HD3 -0.07 0.00 -0.04 -0.04 1.68 1.53 1awtB1 LYS 1133 HE2 -0.14 -0.11 -0.31 -0.04 2.99 2.39 1awtB1 LYS 1133 HE3 -0.08 0.06 -0.18 -0.04 2.99 2.74 1awtB1 GLU 1134 H -0.16 0.11 0.17 -0.55 8.60 8.17 1awtB1 GLU 1134 HA -0.08 0.25 0.98 -0.75 4.29 4.69 1awtB1 GLU 1134 HB2 -0.12 -0.12 0.03 -0.04 2.09 1.85 1awtB1 GLU 1134 HB3 -0.08 0.04 0.04 -0.04 1.99 1.94 1awtB1 GLU 1134 HG2 -0.09 -0.11 -0.40 -0.04 2.34 1.71 1awtB1 GLU 1134 HG3 -0.09 0.00 -0.07 -0.04 2.34 2.14 1awtB1 GLY 1135 H -0.07 0.18 0.12 -0.55 8.43 8.11 1awtB1 GLY 1135 HA2 -0.05 0.05 0.28 -0.51 4.01 3.77 1awtB1 GLY 1135 HA3 -0.08 0.35 0.62 -0.51 4.01 4.39 1awtB1 ASN 1137 HA -0.03 0.03 0.26 -0.75 4.76 4.26 1awtB1 ASN 1137 HB2 -0.02 0.05 0.04 -0.04 2.88 2.91 1awtB1 ASN 1137 HB3 -0.02 0.00 0.09 -0.04 2.79 2.81 1awtB1 ASN 1137 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.89 1awtB1 ASN 1137 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.63 1awtB1 ILE 1138 H -0.04 0.28 -2.53 -0.55 8.25 5.42 1awtB1 ILE 1138 HA -0.02 0.09 0.52 -0.75 4.18 4.02 1awtB1 ILE 1138 HB -0.03 0.25 0.08 -0.04 1.89 2.15 1awtB1 ILE 1138 HG12 -0.03 -0.13 -0.10 -0.04 1.49 1.18 1awtB1 ILE 1138 HG13 -0.02 0.14 0.04 -0.04 1.21 1.33 1awtB1 ILE 1138 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 1awtB1 ILE 1138 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1awtB1 VAL 1139 H -0.04 0.43 0.27 -0.55 8.24 8.35 1awtB1 VAL 1139 HA -0.07 0.08 0.38 -0.75 4.13 3.76 1awtB1 VAL 1139 HB -0.02 -0.02 -0.06 -0.04 2.12 1.98 1awtB1 VAL 1139 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.83 1awtB1 VAL 1139 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1awtB1 GLU 1140 H -0.05 0.02 -0.68 -0.55 8.60 7.35 1awtB1 GLU 1140 HA -0.05 0.10 0.51 -0.75 4.29 4.10 1awtB1 GLU 1140 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.93 1awtB1 GLU 1140 HB3 -0.04 0.03 -0.13 -0.04 1.99 1.80 1awtB1 GLU 1140 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1awtB1 GLU 1140 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 1awtB1 ALA 1141 H -0.07 0.17 -0.53 -0.55 8.40 7.42 1awtB1 ALA 1141 HA -0.16 0.03 0.41 -0.75 4.34 3.87 1awtB1 ALA 1141 HB3 -0.04 0.06 0.16 -0.04 1.41 1.55 1awtB1 GLU 1143 HA -0.07 -0.06 0.18 -0.75 4.29 3.59 1awtB1 GLU 1143 HB2 -0.09 -0.08 0.01 -0.04 2.09 1.89 1awtB1 GLU 1143 HB3 -0.08 -0.02 -0.18 -0.04 1.99 1.68 1awtB1 GLU 1143 HG2 -0.03 0.15 0.05 -0.04 2.34 2.47 1awtB1 GLU 1143 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.28 1awtB1 ARG 1144 H -0.40 0.40 -0.18 -0.55 8.46 7.73 1awtB1 ARG 1144 HA -0.11 0.06 0.61 -0.75 4.34 4.14 1awtB1 ARG 1144 HB2 -0.73 0.13 0.16 -0.04 1.90 1.42 1awtB1 ARG 1144 HB3 -0.16 -0.07 0.03 -0.04 1.80 1.56 1awtB1 ARG 1144 HG2 -0.10 -0.06 0.02 -0.04 1.67 1.49 1awtB1 ARG 1144 HG3 -0.19 0.16 -0.02 -0.04 1.67 1.58 1awtB1 ARG 1144 HD2 -0.06 -0.06 0.01 -0.04 3.22 3.07 1awtB1 ARG 1144 HD3 -0.07 -0.04 0.00 -0.04 3.22 3.07 1awtB1 PHE 1145 H -0.50 0.22 0.01 -0.55 8.34 7.51 1awtB1 PHE 1145 HA 0.02 0.15 0.57 -0.75 4.62 4.61 1awtB1 PHE 1145 HB2 0.02 0.05 0.08 -0.04 3.15 3.25 1awtB1 PHE 1145 HB3 0.02 -0.16 0.17 -0.04 3.06 3.05 1awtB1 PHE 1145 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 1awtB1 PHE 1145 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1awtB1 PHE 1145 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1awtB1 GLY 1146 H 0.06 0.30 -0.81 -0.55 8.43 7.43 1awtB1 GLY 1146 HA2 0.09 0.10 0.83 -0.51 4.01 4.52 1awtB1 GLY 1146 HA3 0.07 0.07 0.17 -0.51 4.01 3.81 1awtB1 SER 1147 H 0.06 0.50 0.23 -0.55 8.46 8.71 1awtB1 SER 1147 HA 0.05 0.15 0.66 -0.75 4.49 4.60 1awtB1 SER 1147 HB2 0.04 -0.18 0.19 -0.04 3.95 3.96 1awtB1 SER 1147 HB3 0.05 0.24 -0.13 -0.04 3.93 4.05 1awtB1 ARG 1148 H 0.03 0.17 0.18 -0.55 8.46 8.29 1awtB1 ARG 1148 HA 0.04 0.14 0.41 -0.75 4.34 4.18 1awtB1 ARG 1148 HB2 0.02 -0.05 0.14 -0.04 1.90 1.97 1awtB1 ARG 1148 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 1awtB1 ARG 1148 HG2 0.02 -0.01 0.10 -0.04 1.67 1.73 1awtB1 ARG 1148 HG3 0.01 -0.00 0.06 -0.04 1.67 1.70 1awtB1 ARG 1148 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1awtB1 ARG 1148 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1awtB1 ASN 1149 H 0.04 -0.01 -0.22 -0.55 8.53 7.79 1awtB1 ASN 1149 HA 0.03 0.16 0.56 -0.75 4.76 4.76 1awtB1 ASN 1149 HB2 0.03 0.04 0.03 -0.04 2.88 2.95 1awtB1 ASN 1149 HB3 0.02 0.00 0.05 -0.04 2.79 2.83 1awtB1 ASN 1149 HD21 0.04 0.12 0.04 -0.04 7.03 7.19 1awtB1 ASN 1149 HD22 0.03 -0.06 0.08 -0.04 7.74 7.74 1awtB1 GLY 1150 H 0.06 0.14 -0.25 -0.55 8.43 7.83 1awtB1 GLY 1150 HA2 0.07 0.04 -0.09 -0.51 4.01 3.52 1awtB1 GLY 1150 HA3 0.06 0.19 0.75 -0.51 4.01 4.51 1awtB1 LYS 1151 H 0.06 0.01 -0.16 -0.55 8.42 7.77 1awtB1 LYS 1151 HA 0.07 0.11 0.47 -0.75 4.32 4.22 1awtB1 LYS 1151 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1awtB1 LYS 1151 HB3 0.05 -0.10 0.10 -0.04 1.79 1.80 1awtB1 LYS 1151 HG2 0.06 0.28 -0.06 -0.04 1.46 1.69 1awtB1 LYS 1151 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 1awtB1 LYS 1151 HD2 0.03 -0.08 0.00 -0.04 1.69 1.61 1awtB1 LYS 1151 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1awtB1 LYS 1151 HE2 0.04 0.17 -0.01 -0.04 2.99 3.15 1awtB1 LYS 1151 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 1awtB1 THR 1152 H 0.08 0.10 0.27 -0.55 8.28 8.19 1awtB1 THR 1152 HA 0.10 0.14 0.79 -0.75 4.39 4.66 1awtB1 THR 1152 HB 0.13 0.03 0.41 -0.04 4.32 4.85 1awtB1 THR 1152 HG23 0.12 0.01 0.13 -0.04 1.22 1.44 1awtB1 SER 1153 H 0.14 0.70 0.31 -0.55 8.46 9.06 1awtB1 SER 1153 HA 0.05 0.14 0.80 -0.75 4.49 4.72 1awtB1 SER 1153 HB2 0.05 -0.06 0.13 -0.04 3.95 4.03 1awtB1 SER 1153 HB3 0.10 0.10 -0.03 -0.04 3.93 4.05 1awtB1 LYS 1154 H 0.07 0.25 0.18 -0.55 8.42 8.37 1awtB1 LYS 1154 HA -0.04 0.11 0.54 -0.75 4.32 4.18 1awtB1 LYS 1154 HB2 -0.30 -0.02 -0.05 -0.04 1.87 1.45 1awtB1 LYS 1154 HB3 -0.19 -0.04 -0.11 -0.04 1.79 1.41 1awtB1 LYS 1154 HG2 -0.17 -0.01 0.13 -0.04 1.46 1.37 1awtB1 LYS 1154 HG3 -0.27 0.12 -0.14 -0.04 1.46 1.13 1awtB1 LYS 1154 HD2 -1.10 -0.01 -0.06 -0.04 1.69 0.48 1awtB1 LYS 1154 HD3 -0.35 -0.01 -0.09 -0.04 1.68 1.19 1awtB1 LYS 1154 HE2 -0.19 0.01 0.01 -0.04 2.99 2.78 1awtB1 LYS 1154 HE3 -0.34 -0.00 -0.02 -0.04 2.99 2.59 1awtB1 LYS 1155 H -0.01 0.15 0.09 -0.55 8.42 8.10 1awtB1 LYS 1155 HA 0.07 0.15 0.58 -0.75 4.32 4.37 1awtB1 LYS 1155 HB2 0.02 -0.03 0.21 -0.04 1.87 2.02 1awtB1 LYS 1155 HB3 0.04 -0.02 0.11 -0.04 1.79 1.89 1awtB1 LYS 1155 HG2 0.04 0.02 -0.03 -0.04 1.46 1.44 1awtB1 LYS 1155 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1awtB1 LYS 1155 HD2 0.08 0.03 -0.06 -0.04 1.69 1.70 1awtB1 LYS 1155 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 1awtB1 LYS 1155 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1awtB1 LYS 1155 HE3 0.06 -0.02 -0.19 -0.04 2.99 2.80 1awtB1 ILE 1156 H 0.15 0.35 0.30 -0.55 8.25 8.50 1awtB1 ILE 1156 HA 0.14 0.16 0.70 -0.75 4.18 4.43 1awtB1 ILE 1156 HB 0.27 -0.08 0.22 -0.04 1.89 2.25 1awtB1 ILE 1156 HG12 0.16 0.23 0.14 -0.04 1.49 1.98 1awtB1 ILE 1156 HG13 0.14 0.03 -0.03 -0.04 1.21 1.31 1awtB1 ILE 1156 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 1awtB1 ILE 1156 HD13 0.24 -0.04 -0.24 -0.04 0.88 0.79 1awtB1 THR 1157 H 0.14 0.75 0.41 -0.55 8.28 9.03 1awtB1 THR 1157 HA 0.20 0.23 1.08 -0.75 4.39 5.15 1awtB1 THR 1157 HB 0.08 -0.07 0.01 -0.04 4.32 4.30 1awtB1 THR 1157 HG23 0.06 0.04 -0.43 -0.04 1.22 0.86 1awtB1 ILE 1158 H 0.08 0.73 0.13 -0.55 8.25 8.64 1awtB1 ILE 1158 HA 0.09 0.09 0.66 -0.75 4.18 4.27 1awtB1 ILE 1158 HB -0.15 0.08 0.21 -0.04 1.89 1.99 1awtB1 ILE 1158 HG12 -0.09 -0.03 -0.11 -0.04 1.49 1.22 1awtB1 ILE 1158 HG13 0.06 0.02 -0.12 -0.04 1.21 1.13 1awtB1 ILE 1158 HG23 -0.40 -0.06 -0.07 -0.04 0.93 0.36 1awtB1 ILE 1158 HD13 -0.88 -0.01 -0.09 -0.04 0.88 -0.15 1awtB1 ALA 1159 H 0.08 0.45 0.28 -0.55 8.40 8.67 1awtB1 ALA 1159 HA 0.04 0.02 0.43 -0.75 4.34 4.08 1awtB1 ALA 1159 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 1awtB1 ASP 1160 H 0.07 0.14 0.11 -0.55 8.40 8.17 1awtB1 ASP 1160 HA -0.01 0.22 0.55 -0.75 4.63 4.63 1awtB1 ASP 1160 HB2 0.07 -0.04 -0.15 -0.04 2.71 2.55 1awtB1 ASP 1160 HB3 0.09 -0.04 0.01 -0.04 2.70 2.72 1awtB1 CYS 1161 H -0.10 0.31 0.21 -0.55 8.50 8.37 1awtB1 CYS 1161 HA -0.59 0.03 0.37 -0.75 4.58 3.64 1awtB1 CYS 1161 HB2 -0.05 -0.04 0.24 -0.04 2.97 3.08 1awtB1 CYS 1161 HB3 0.04 0.09 0.38 -0.04 2.97 3.44 1awtB1 GLY 1162 H -0.83 0.29 0.32 -0.55 8.43 7.67 1awtB1 GLY 1162 HA2 -0.17 0.13 0.23 -0.51 4.01 3.70 1awtB1 GLY 1162 HA3 -0.18 0.10 0.49 -0.51 4.01 3.91 1awtB1 GLN 1163 H 0.00 0.23 0.19 -0.55 8.47 8.34 1awtB1 GLN 1163 HA 0.08 0.19 1.20 -0.75 4.36 5.07 1awtB1 GLN 1163 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 1awtB1 GLN 1163 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1awtB1 GLN 1163 HG2 0.03 -0.03 -0.17 -0.04 2.40 2.19 1awtB1 GLN 1163 HG3 0.03 0.28 0.24 -0.04 2.39 2.90 1awtB1 GLN 1163 HE21 -0.00 0.10 0.04 -0.04 6.97 7.07 1awtB1 GLN 1163 HE22 0.00 -0.37 0.14 -0.04 7.69 7.41 1awtB1 LEU 1164 H 0.12 0.40 0.25 -0.55 8.37 8.59 1awtB1 LEU 1164 HA 0.08 0.25 0.96 -0.75 4.35 4.88 1awtB1 LEU 1164 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.59 1awtB1 LEU 1164 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1awtB1 LEU 1164 HG 0.28 -0.04 -0.36 -0.04 1.64 1.48 1awtB1 LEU 1164 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.38 1awtB1 LEU 1164 HD23 -0.02 0.04 -0.07 -0.04 0.89 0.80 1awtB1 GLU 1165 H 0.03 0.08 0.16 -0.55 8.60 8.33 1awtB1 GLU 1165 HA 0.00 0.18 0.34 -0.75 4.29 4.06 1awtB1 GLU 1165 HB2 -0.01 0.10 -0.29 -0.04 2.09 1.85 1awtB1 GLU 1165 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 1awtB1 GLU 1165 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1awtB1 GLU 1165 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39