============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 37.293 49.111 93.567 -99.200 -91.000 TYR 7 0.840 28.907 42.162 105.207 -99.200 -91.000 TYR 17 0.840 21.880 23.378 112.206 -99.200 -91.000 TYR 42 0.840 26.627 31.610 112.488 -99.200 -91.000 PHE 47 1.000 25.962 35.239 109.368 -99.200 -91.000 TYR 62 0.840 27.227 46.469 102.865 -99.200 -91.000 HIS 71 0.900 22.916 40.212 107.290 -99.200 -91.000 HIS 72 0.900 20.546 42.141 114.544 -99.200 -91.000 PHE 79 1.000 34.249 49.354 98.030 -99.200 -91.000 PHE 87 1.000 39.908 36.762 101.471 -99.200 -91.000 TRP 90 1.040 35.991 27.492 97.762 -99.200 -91.000 TRP6 90 1.020 37.903 27.603 99.156 -99.200 -91.000 TYR 112 0.840 45.551 37.691 112.499 -99.200 -91.000 PHE 118 1.000 34.170 36.201 114.614 -99.200 -91.000 PHE 129 1.000 43.862 40.640 103.554 -99.200 -91.000 PHE 131 1.000 39.086 35.360 112.411 -99.200 -91.000 TYR 136 0.840 41.371 31.722 100.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0pB1 GLY 1002 HA2 0.04 -0.02 0.20 -0.51 4.01 3.73 1x0pB1 GLY 1002 HA3 0.08 -0.00 0.15 -0.51 4.01 3.73 1x0pB1 LEU 1003 H -0.07 0.13 0.13 -0.55 8.37 8.01 1x0pB1 LEU 1003 HA 0.06 0.16 0.59 -0.75 4.35 4.41 1x0pB1 LEU 1003 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.61 1x0pB1 LEU 1003 HB3 -0.08 0.18 0.15 -0.04 1.64 1.84 1x0pB1 LEU 1003 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 1x0pB1 LEU 1003 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1x0pB1 LEU 1003 HD23 -0.03 -0.01 -0.31 -0.04 0.89 0.51 1x0pB1 HIS 1004 H 0.09 0.73 0.42 -0.55 8.41 9.11 1x0pB1 HIS 1004 HA -0.19 0.10 1.00 -0.75 4.63 4.78 1x0pB1 HIS 1004 HB2 -0.20 0.02 -0.11 -0.04 3.26 2.93 1x0pB1 HIS 1004 HB3 -0.80 -0.01 -0.06 -0.04 3.20 2.29 1x0pB1 HIS 1004 HD2 -0.21 -0.08 -0.33 -0.04 6.97 6.31 1x0pB1 HIS 1004 HE1 0.02 0.06 -0.12 -0.04 7.75 7.68 1x0pB1 ARG 1005 H -0.26 0.61 0.32 -0.55 8.46 8.58 1x0pB1 ARG 1005 HA -0.03 0.33 1.17 -0.75 4.34 5.06 1x0pB1 ARG 1005 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.77 1x0pB1 ARG 1005 HB3 -0.08 -0.03 0.05 -0.04 1.80 1.70 1x0pB1 ARG 1005 HG2 0.03 -0.04 -0.44 -0.04 1.67 1.19 1x0pB1 ARG 1005 HG3 0.06 0.10 -0.06 -0.04 1.67 1.73 1x0pB1 ARG 1005 HD2 0.33 -0.00 -0.11 -0.04 3.22 3.39 1x0pB1 ARG 1005 HD3 0.34 -0.08 -0.07 -0.04 3.22 3.36 1x0pB1 LEU 1006 H 0.03 0.81 0.42 -0.55 8.37 9.08 1x0pB1 LEU 1006 HA 0.12 0.28 1.09 -0.75 4.35 5.08 1x0pB1 LEU 1006 HB2 0.37 -0.02 0.02 -0.04 1.64 1.97 1x0pB1 LEU 1006 HB3 0.15 -0.01 0.16 -0.04 1.64 1.90 1x0pB1 LEU 1006 HG 0.15 -0.02 -0.36 -0.04 1.64 1.37 1x0pB1 LEU 1006 HD13 -0.07 0.05 0.07 -0.04 0.93 0.94 1x0pB1 LEU 1006 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1x0pB1 ILE 1007 H 0.09 0.68 0.44 -0.55 8.25 8.91 1x0pB1 ILE 1007 HA 0.03 0.34 1.06 -0.75 4.18 4.85 1x0pB1 ILE 1007 HB 0.06 -0.13 0.12 -0.04 1.89 1.90 1x0pB1 ILE 1007 HG12 0.04 0.06 -0.04 -0.04 1.49 1.51 1x0pB1 ILE 1007 HG13 0.06 -0.05 -0.45 -0.04 1.21 0.73 1x0pB1 ILE 1007 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1x0pB1 ILE 1007 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 1x0pB1 TYR 1008 H -0.13 0.67 0.41 -0.55 8.29 8.69 1x0pB1 TYR 1008 HA 0.02 0.07 0.83 -0.75 4.56 4.73 1x0pB1 TYR 1008 HB2 0.08 0.08 0.01 -0.04 3.06 3.18 1x0pB1 TYR 1008 HB3 -0.10 -0.04 -0.19 -0.04 2.98 2.61 1x0pB1 TYR 1008 HD2 0.13 0.08 -0.24 -0.04 7.15 7.07 1x0pB1 TYR 1008 HE2 0.17 -0.00 -0.26 -0.04 6.85 6.72 1x0pB1 LEU 1009 H 0.20 0.65 0.40 -0.55 8.37 9.08 1x0pB1 LEU 1009 HA -0.07 0.22 1.02 -0.75 4.35 4.76 1x0pB1 LEU 1009 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 1x0pB1 LEU 1009 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1x0pB1 LEU 1009 HG 0.06 0.11 0.14 -0.04 1.64 1.91 1x0pB1 LEU 1009 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.66 1x0pB1 LEU 1009 HD23 -0.03 -0.04 -0.24 -0.04 0.89 0.53 1x0pB1 SER 1010 H 0.15 0.58 0.43 -0.55 8.46 9.08 1x0pB1 SER 1010 HA 0.08 0.28 0.53 -0.75 4.49 4.63 1x0pB1 SER 1010 HB2 0.00 0.06 -0.06 -0.04 3.95 3.92 1x0pB1 SER 1010 HB3 0.34 -0.00 -0.34 -0.04 3.93 3.90 1x0pB1 CYS 1011 H -0.13 0.75 0.27 -0.55 8.50 8.84 1x0pB1 CYS 1011 HA -0.05 0.15 1.11 -0.75 4.58 5.04 1x0pB1 CYS 1011 HB2 -0.77 -0.03 0.10 -0.04 2.97 2.23 1x0pB1 CYS 1011 HB3 -0.19 0.10 0.07 -0.04 2.97 2.91 1x0pB1 ALA 1012 H -0.05 0.46 0.22 -0.55 8.40 8.48 1x0pB1 ALA 1012 HA 0.22 0.08 0.52 -0.75 4.34 4.41 1x0pB1 ALA 1012 HB3 -0.11 -0.03 0.00 -0.04 1.41 1.24 1x0pB1 THR 1013 H 0.17 0.69 0.27 -0.55 8.28 8.86 1x0pB1 THR 1013 HA 0.30 0.05 0.55 -0.75 4.39 4.53 1x0pB1 THR 1013 HB 0.13 -0.03 -0.02 -0.04 4.32 4.35 1x0pB1 THR 1013 HG23 0.10 0.05 -0.07 -0.04 1.22 1.25 1x0pB1 ASP 1014 H 0.11 0.12 0.13 -0.55 8.40 8.21 1x0pB1 ASP 1014 HA 0.04 -0.03 0.40 -0.75 4.63 4.29 1x0pB1 ASP 1014 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 1x0pB1 ASP 1014 HB3 0.02 0.01 -0.03 -0.04 2.70 2.67 1x0pB1 GLY 1015 H 0.01 0.09 0.19 -0.55 8.43 8.17 1x0pB1 GLY 1015 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1x0pB1 GLY 1015 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 1x0pB1 LEU 1016 H 0.00 0.23 0.04 -0.55 8.37 8.10 1x0pB1 LEU 1016 HA -0.02 -0.00 0.42 -0.75 4.35 3.99 1x0pB1 LEU 1016 HB2 0.00 0.24 0.13 -0.04 1.64 1.97 1x0pB1 LEU 1016 HB3 -0.05 -0.10 0.11 -0.04 1.64 1.57 1x0pB1 LEU 1016 HG -0.14 -0.00 -0.21 -0.04 1.64 1.25 1x0pB1 LEU 1016 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1x0pB1 LEU 1016 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.41 1x0pB1 SER 1017 H -0.06 0.08 0.27 -0.55 8.46 8.20 1x0pB1 SER 1017 HA -0.24 0.24 0.87 -0.75 4.49 4.61 1x0pB1 SER 1017 HB2 -0.05 -0.05 0.17 -0.04 3.95 3.98 1x0pB1 SER 1017 HB3 -0.05 0.20 0.07 -0.04 3.93 4.10 1x0pB1 TYR 1018 H -0.24 0.21 0.18 -0.55 8.29 7.89 1x0pB1 TYR 1018 HA -0.01 0.08 0.42 -0.75 4.56 4.30 1x0pB1 TYR 1018 HB2 0.00 0.05 0.15 -0.04 3.06 3.22 1x0pB1 TYR 1018 HB3 -0.00 0.02 0.05 -0.04 2.98 3.01 1x0pB1 TYR 1018 HD2 0.01 -0.00 0.05 -0.04 7.15 7.17 1x0pB1 TYR 1018 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1x0pB1 PRO 1019 HA 0.05 0.09 0.46 -0.51 4.44 4.53 1x0pB1 PRO 1019 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 1x0pB1 PRO 1019 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 1x0pB1 PRO 1019 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 1x0pB1 PRO 1019 HG3 0.04 0.11 0.04 -0.04 2.03 2.19 1x0pB1 PRO 1019 HD2 0.06 -0.09 0.13 -0.04 3.68 3.74 1x0pB1 PRO 1019 HD3 0.14 0.18 0.12 -0.04 3.65 4.05 1x0pB1 ASP 1020 H -0.00 0.15 -0.54 -0.55 8.40 7.45 1x0pB1 ASP 1020 HA -0.01 0.09 0.44 -0.75 4.63 4.39 1x0pB1 ASP 1020 HB2 -0.04 0.21 0.21 -0.04 2.71 3.05 1x0pB1 ASP 1020 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.65 1x0pB1 LEU 1021 H -0.01 0.44 -0.08 -0.55 8.37 8.17 1x0pB1 LEU 1021 HA -0.04 0.03 0.34 -0.75 4.35 3.93 1x0pB1 LEU 1021 HB2 0.03 0.14 0.17 -0.04 1.64 1.94 1x0pB1 LEU 1021 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.53 1x0pB1 LEU 1021 HG -0.12 0.07 -0.04 -0.04 1.64 1.51 1x0pB1 LEU 1021 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1x0pB1 LEU 1021 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 1x0pB1 ARG 1022 H 0.02 0.45 -0.16 -0.55 8.46 8.23 1x0pB1 ARG 1022 HA 0.00 0.03 0.42 -0.75 4.34 4.03 1x0pB1 ARG 1022 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 1x0pB1 ARG 1022 HB3 0.01 0.00 0.00 -0.04 1.80 1.77 1x0pB1 ARG 1022 HG2 0.01 -0.01 0.01 -0.04 1.67 1.65 1x0pB1 ARG 1022 HG3 0.04 0.09 0.02 -0.04 1.67 1.78 1x0pB1 ARG 1022 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1x0pB1 ARG 1022 HD3 0.01 0.00 -0.02 -0.04 3.22 3.16 1x0pB1 ASP 1023 H -0.00 0.56 -0.22 -0.55 8.40 8.19 1x0pB1 ASP 1023 HA -0.01 -0.00 0.39 -0.75 4.63 4.26 1x0pB1 ASP 1023 HB2 -0.01 0.07 0.16 -0.04 2.71 2.90 1x0pB1 ASP 1023 HB3 -0.02 0.11 0.21 -0.04 2.70 2.95 1x0pB1 ILE 1024 H -0.04 0.63 -0.11 -0.55 8.25 8.18 1x0pB1 ILE 1024 HA -0.06 0.01 0.33 -0.75 4.18 3.70 1x0pB1 ILE 1024 HB -0.09 0.12 0.12 -0.04 1.89 2.00 1x0pB1 ILE 1024 HG12 -0.14 -0.03 -0.01 -0.04 1.49 1.26 1x0pB1 ILE 1024 HG13 -0.08 0.21 0.06 -0.04 1.21 1.36 1x0pB1 ILE 1024 HG23 -0.17 -0.02 -0.22 -0.04 0.93 0.49 1x0pB1 ILE 1024 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.48 1x0pB1 MET 1025 H -0.03 0.57 -0.16 -0.55 8.47 8.30 1x0pB1 MET 1025 HA -0.02 -0.01 0.37 -0.75 4.52 4.10 1x0pB1 MET 1025 HB2 -0.01 0.09 0.15 -0.04 2.15 2.33 1x0pB1 MET 1025 HB3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 1x0pB1 MET 1025 HG2 -0.03 0.17 0.02 -0.04 2.63 2.76 1x0pB1 MET 1025 HG3 -0.02 -0.06 -0.02 -0.04 2.56 2.42 1x0pB1 MET 1025 HE3 -0.03 -0.05 -0.34 -0.04 2.10 1.64 1x0pB1 ALA 1026 H -0.01 0.74 -0.08 -0.55 8.40 8.50 1x0pB1 ALA 1026 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 1x0pB1 ALA 1026 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1x0pB1 LYS 1027 H -0.01 0.65 -0.10 -0.55 8.42 8.41 1x0pB1 LYS 1027 HA 0.00 -0.00 0.44 -0.75 4.32 4.00 1x0pB1 LYS 1027 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 1x0pB1 LYS 1027 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 1x0pB1 LYS 1027 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1x0pB1 LYS 1027 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1x0pB1 LYS 1027 HD2 -0.00 -0.11 -0.07 -0.04 1.69 1.47 1x0pB1 LYS 1027 HD3 -0.01 0.18 0.05 -0.04 1.68 1.86 1x0pB1 LYS 1027 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1x0pB1 LYS 1027 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1x0pB1 SER 1028 H -0.01 0.69 -0.10 -0.55 8.46 8.49 1x0pB1 SER 1028 HA 0.01 -0.03 0.34 -0.75 4.49 4.06 1x0pB1 SER 1028 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1x0pB1 SER 1028 HB3 0.02 -0.04 -0.10 -0.04 3.93 3.77 1x0pB1 GLU 1029 H 0.02 0.76 -0.06 -0.55 8.60 8.77 1x0pB1 GLU 1029 HA 0.06 -0.03 0.30 -0.75 4.29 3.87 1x0pB1 GLU 1029 HB2 0.03 0.16 0.16 -0.04 2.09 2.41 1x0pB1 GLU 1029 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 1x0pB1 GLU 1029 HG2 0.09 -0.14 0.10 -0.04 2.34 2.35 1x0pB1 GLU 1029 HG3 0.05 0.01 0.07 -0.04 2.34 2.42 1x0pB1 VAL 1030 H 0.02 0.45 -0.20 -0.55 8.24 7.96 1x0pB1 VAL 1030 HA 0.03 0.00 0.41 -0.75 4.13 3.82 1x0pB1 VAL 1030 HB 0.01 0.11 0.18 -0.04 2.12 2.38 1x0pB1 VAL 1030 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1x0pB1 VAL 1030 HG23 0.02 0.05 0.09 -0.04 0.95 1.06 1x0pB1 ASN 1031 H 0.02 0.66 -0.00 -0.55 8.53 8.66 1x0pB1 ASN 1031 HA 0.02 0.01 0.45 -0.75 4.76 4.48 1x0pB1 ASN 1031 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 1x0pB1 ASN 1031 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.69 1x0pB1 ASN 1031 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.88 1x0pB1 ASN 1031 HD22 0.00 -0.02 -0.12 -0.04 7.74 7.56 1x0pB1 ASN 1032 H 0.04 0.77 -0.06 -0.55 8.53 8.74 1x0pB1 ASN 1032 HA 0.05 -0.09 0.45 -0.75 4.76 4.41 1x0pB1 ASN 1032 HB2 0.06 0.02 0.09 -0.04 2.88 3.01 1x0pB1 ASN 1032 HB3 0.07 0.30 -0.01 -0.04 2.79 3.11 1x0pB1 ASN 1032 HD21 0.06 -0.17 -0.13 -0.04 7.03 6.74 1x0pB1 ASN 1032 HD22 0.07 0.56 -0.09 -0.04 7.74 8.24 1x0pB1 LEU 1033 H 0.05 0.59 -0.07 -0.55 8.37 8.38 1x0pB1 LEU 1033 HA 0.04 0.03 0.43 -0.75 4.35 4.10 1x0pB1 LEU 1033 HB2 0.05 0.01 0.20 -0.04 1.64 1.85 1x0pB1 LEU 1033 HB3 0.03 0.11 0.20 -0.04 1.64 1.94 1x0pB1 LEU 1033 HG 0.03 -0.00 -0.16 -0.04 1.64 1.47 1x0pB1 LEU 1033 HD13 0.03 -0.01 0.08 -0.04 0.93 0.98 1x0pB1 LEU 1033 HD23 0.03 -0.02 0.02 -0.04 0.89 0.87 1x0pB1 ARG 1034 H 0.03 0.42 -0.25 -0.55 8.46 8.11 1x0pB1 ARG 1034 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 1x0pB1 ARG 1034 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 1x0pB1 ARG 1034 HB3 0.02 0.17 0.23 -0.04 1.80 2.19 1x0pB1 ARG 1034 HG2 0.02 0.00 -0.28 -0.04 1.67 1.37 1x0pB1 ARG 1034 HG3 0.02 -0.06 0.03 -0.04 1.67 1.61 1x0pB1 ARG 1034 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1x0pB1 ARG 1034 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1x0pB1 ASP 1035 H 0.03 0.54 -0.03 -0.55 8.40 8.40 1x0pB1 ASP 1035 HA 0.03 0.09 0.69 -0.75 4.63 4.68 1x0pB1 ASP 1035 HB2 0.04 0.02 0.09 -0.04 2.71 2.81 1x0pB1 ASP 1035 HB3 0.04 -0.16 0.13 -0.04 2.70 2.67 1x0pB1 GLY 1036 H 0.03 0.45 -0.37 -0.55 8.43 8.00 1x0pB1 GLY 1036 HA2 0.03 0.05 0.31 -0.51 4.01 3.90 1x0pB1 GLY 1036 HA3 0.03 -0.04 0.54 -0.51 4.01 4.03 1x0pB1 ILE 1037 H 0.05 0.41 -0.01 -0.55 8.25 8.15 1x0pB1 ILE 1037 HA 0.06 0.32 1.00 -0.75 4.18 4.80 1x0pB1 ILE 1037 HB 0.06 -0.09 0.10 -0.04 1.89 1.92 1x0pB1 ILE 1037 HG12 0.07 -0.02 -0.15 -0.04 1.49 1.35 1x0pB1 ILE 1037 HG13 0.05 0.05 -0.30 -0.04 1.21 0.98 1x0pB1 ILE 1037 HG23 0.07 0.01 -0.06 -0.04 0.93 0.91 1x0pB1 ILE 1037 HD13 0.06 -0.05 -0.26 -0.04 0.88 0.59 1x0pB1 THR 1038 H 0.08 0.38 0.45 -0.55 8.28 8.64 1x0pB1 THR 1038 HA 0.12 0.23 0.93 -0.75 4.39 4.91 1x0pB1 THR 1038 HB 0.16 0.18 0.19 -0.04 4.32 4.81 1x0pB1 THR 1038 HG23 0.07 -0.02 -0.26 -0.04 1.22 0.97 1x0pB1 GLY 1039 H 0.21 0.57 0.15 -0.55 8.43 8.81 1x0pB1 GLY 1039 HA2 0.04 -0.11 0.35 -0.51 4.01 3.78 1x0pB1 GLY 1039 HA3 0.02 0.31 0.84 -0.51 4.01 4.68 1x0pB1 MET 1040 H -0.14 0.42 0.40 -0.55 8.47 8.60 1x0pB1 MET 1040 HA 0.06 -0.01 0.97 -0.75 4.52 4.78 1x0pB1 MET 1040 HB2 -0.12 -0.07 0.02 -0.04 2.15 1.94 1x0pB1 MET 1040 HB3 0.02 0.04 -0.05 -0.04 2.03 2.00 1x0pB1 MET 1040 HG2 0.24 0.04 0.10 -0.04 2.63 2.97 1x0pB1 MET 1040 HG3 0.55 -0.05 -0.16 -0.04 2.56 2.86 1x0pB1 MET 1040 HE3 0.21 -0.04 -0.10 -0.04 2.10 2.13 1x0pB1 LEU 1041 H -0.01 0.94 0.42 -0.55 8.37 9.18 1x0pB1 LEU 1041 HA -0.00 0.17 1.03 -0.75 4.35 4.79 1x0pB1 LEU 1041 HB2 -0.02 -0.02 -0.15 -0.04 1.64 1.41 1x0pB1 LEU 1041 HB3 0.02 -0.11 0.04 -0.04 1.64 1.54 1x0pB1 LEU 1041 HG -0.09 0.03 -0.11 -0.04 1.64 1.43 1x0pB1 LEU 1041 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.52 1x0pB1 LEU 1041 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 1x0pB1 CYS 1042 H 0.11 0.80 0.39 -0.55 8.50 9.25 1x0pB1 CYS 1042 HA 0.07 0.22 1.10 -0.75 4.58 5.22 1x0pB1 CYS 1042 HB2 0.08 -0.02 0.02 -0.04 2.97 3.02 1x0pB1 CYS 1042 HB3 0.17 0.10 0.27 -0.04 2.97 3.46 1x0pB1 TYR 1043 H 0.14 0.67 0.40 -0.55 8.29 8.95 1x0pB1 TYR 1043 HA 0.06 0.42 1.15 -0.75 4.56 5.44 1x0pB1 TYR 1043 HB2 0.37 0.03 -0.11 -0.04 3.06 3.31 1x0pB1 TYR 1043 HB3 0.09 -0.05 0.09 -0.04 2.98 3.07 1x0pB1 TYR 1043 HD2 -0.58 0.05 -0.11 -0.04 7.15 6.47 1x0pB1 TYR 1043 HE2 -0.28 0.01 -0.14 -0.04 6.85 6.41 1x0pB1 GLY 1044 H -0.23 0.79 0.30 -0.55 8.43 8.75 1x0pB1 GLY 1044 HA2 -0.46 -0.03 0.62 -0.51 4.01 3.64 1x0pB1 GLY 1044 HA3 -0.25 0.05 0.35 -0.51 4.01 3.66 1x0pB1 ASN 1045 H -0.19 0.14 0.17 -0.55 8.53 8.10 1x0pB1 ASN 1045 HA -0.08 0.04 0.36 -0.75 4.76 4.34 1x0pB1 ASN 1045 HB2 0.06 -0.13 -0.02 -0.04 2.88 2.75 1x0pB1 ASN 1045 HB3 0.08 0.28 0.07 -0.04 2.79 3.18 1x0pB1 ASN 1045 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1x0pB1 ASN 1045 HD22 -0.01 0.29 -0.03 -0.04 7.74 7.95 1x0pB1 GLY 1046 H -0.34 -0.02 -0.22 -0.55 8.43 7.31 1x0pB1 GLY 1046 HA2 -0.05 -0.03 0.26 -0.51 4.01 3.69 1x0pB1 GLY 1046 HA3 -0.05 0.10 0.41 -0.51 4.01 3.96 1x0pB1 MET 1047 H -0.14 0.50 -0.35 -0.55 8.47 7.94 1x0pB1 MET 1047 HA -0.04 0.19 1.21 -0.75 4.52 5.13 1x0pB1 MET 1047 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1x0pB1 MET 1047 HB3 -0.10 -0.01 0.07 -0.04 2.03 1.94 1x0pB1 MET 1047 HG2 -0.09 0.23 -0.10 -0.04 2.63 2.63 1x0pB1 MET 1047 HG3 -0.23 -0.04 0.05 -0.04 2.56 2.29 1x0pB1 MET 1047 HE3 -0.10 -0.02 -0.00 -0.04 2.10 1.94 1x0pB1 PHE 1048 H 0.19 0.78 0.40 -0.55 8.34 9.15 1x0pB1 PHE 1048 HA 0.23 0.31 1.08 -0.75 4.62 5.48 1x0pB1 PHE 1048 HB2 0.17 -0.00 -0.01 -0.04 3.15 3.26 1x0pB1 PHE 1048 HB3 0.11 0.00 -0.09 -0.04 3.06 3.03 1x0pB1 PHE 1048 HD2 0.18 0.10 -0.16 -0.04 7.28 7.36 1x0pB1 PHE 1048 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.12 1x0pB1 PHE 1048 HZ -0.36 -0.03 -0.12 -0.04 7.32 6.76 1x0pB1 LEU 1049 H 0.30 0.63 0.35 -0.55 8.37 9.11 1x0pB1 LEU 1049 HA -0.02 0.23 0.97 -0.75 4.35 4.77 1x0pB1 LEU 1049 HB2 0.29 -0.00 -0.01 -0.04 1.64 1.88 1x0pB1 LEU 1049 HB3 0.32 -0.07 0.15 -0.04 1.64 2.00 1x0pB1 LEU 1049 HG 0.08 -0.01 -0.25 -0.04 1.64 1.41 1x0pB1 LEU 1049 HD13 -0.01 0.05 0.02 -0.04 0.93 0.95 1x0pB1 LEU 1049 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1x0pB1 GLN 1050 H -0.40 0.66 0.35 -0.55 8.47 8.54 1x0pB1 GLN 1050 HA -0.09 0.25 1.19 -0.75 4.36 4.95 1x0pB1 GLN 1050 HB2 -0.14 -0.09 -0.11 -0.04 2.15 1.77 1x0pB1 GLN 1050 HB3 -0.50 -0.02 -0.02 -0.04 2.02 1.44 1x0pB1 GLN 1050 HG2 0.06 -0.02 -0.28 -0.04 2.40 2.11 1x0pB1 GLN 1050 HG3 -0.03 0.29 0.09 -0.04 2.39 2.70 1x0pB1 GLN 1050 HE21 0.01 -0.02 -0.18 -0.04 6.97 6.74 1x0pB1 GLN 1050 HE22 0.01 0.00 -0.27 -0.04 7.69 7.39 1x0pB1 THR 1051 H -0.14 0.54 0.41 -0.55 8.28 8.55 1x0pB1 THR 1051 HA -0.05 0.34 1.16 -0.75 4.39 5.10 1x0pB1 THR 1051 HB -0.23 -0.03 -0.01 -0.04 4.32 4.01 1x0pB1 THR 1051 HG23 -1.04 -0.01 0.08 -0.04 1.22 0.21 1x0pB1 LEU 1052 H 0.04 0.61 0.39 -0.55 8.37 8.86 1x0pB1 LEU 1052 HA 0.04 0.37 1.08 -0.75 4.35 5.09 1x0pB1 LEU 1052 HB2 0.13 -0.08 0.09 -0.04 1.64 1.73 1x0pB1 LEU 1052 HB3 0.10 0.02 -0.05 -0.04 1.64 1.66 1x0pB1 LEU 1052 HG 0.09 0.11 -0.05 -0.04 1.64 1.74 1x0pB1 LEU 1052 HD13 0.15 0.04 -0.42 -0.04 0.93 0.66 1x0pB1 LEU 1052 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.86 1x0pB1 GLU 1053 H 0.07 0.75 0.44 -0.55 8.60 9.31 1x0pB1 GLU 1053 HA 0.05 0.31 1.21 -0.75 4.29 5.11 1x0pB1 GLU 1053 HB2 0.10 0.04 0.11 -0.04 2.09 2.30 1x0pB1 GLU 1053 HB3 0.07 0.01 0.05 -0.04 1.99 2.08 1x0pB1 GLU 1053 HG2 0.11 0.05 -0.01 -0.04 2.34 2.45 1x0pB1 GLU 1053 HG3 0.15 -0.02 -0.25 -0.04 2.34 2.18 1x0pB1 GLY 1054 H 0.06 0.61 0.40 -0.55 8.43 8.96 1x0pB1 GLY 1054 HA2 0.06 0.13 0.38 -0.51 4.01 4.06 1x0pB1 GLY 1054 HA3 0.07 0.09 0.59 -0.51 4.01 4.24 1x0pB1 ASP 1055 H 0.07 0.22 0.16 -0.55 8.40 8.29 1x0pB1 ASP 1055 HA 0.11 0.37 0.57 -0.75 4.63 4.93 1x0pB1 ASP 1055 HB2 0.05 0.13 0.16 -0.04 2.71 3.01 1x0pB1 ASP 1055 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 1x0pB1 ARG 1056 H 0.07 0.40 0.25 -0.55 8.46 8.62 1x0pB1 ARG 1056 HA 0.00 0.08 0.37 -0.75 4.34 4.03 1x0pB1 ARG 1056 HB2 -0.56 0.13 0.10 -0.04 1.90 1.52 1x0pB1 ARG 1056 HB3 -0.07 -0.03 0.13 -0.04 1.80 1.80 1x0pB1 ARG 1056 HG2 -0.07 -0.02 -0.20 -0.04 1.67 1.34 1x0pB1 ARG 1056 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 1x0pB1 ARG 1056 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1x0pB1 ARG 1056 HD3 -0.26 0.02 -0.04 -0.04 3.22 2.91 1x0pB1 GLN 1057 H 0.02 0.13 -0.06 -0.55 8.47 8.01 1x0pB1 GLN 1057 HA -0.01 0.11 0.45 -0.75 4.36 4.17 1x0pB1 GLN 1057 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 1x0pB1 GLN 1057 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1x0pB1 GLN 1057 HG2 0.01 0.00 -0.19 -0.04 2.40 2.18 1x0pB1 GLN 1057 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 1x0pB1 GLN 1057 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1x0pB1 GLN 1057 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1x0pB1 LYS 1058 H 0.04 0.07 -0.21 -0.55 8.42 7.77 1x0pB1 LYS 1058 HA 0.03 0.08 0.42 -0.75 4.32 4.10 1x0pB1 LYS 1058 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 1x0pB1 LYS 1058 HB3 0.04 0.05 -0.00 -0.04 1.79 1.85 1x0pB1 LYS 1058 HG2 0.03 -0.13 0.07 -0.04 1.46 1.39 1x0pB1 LYS 1058 HG3 0.04 0.27 0.13 -0.04 1.46 1.85 1x0pB1 LYS 1058 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 1x0pB1 LYS 1058 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 1x0pB1 LYS 1058 HE2 0.02 -0.05 0.01 -0.04 2.99 2.92 1x0pB1 LYS 1058 HE3 0.02 0.11 0.04 -0.04 2.99 3.12 1x0pB1 VAL 1059 H 0.08 0.63 -0.19 -0.55 8.24 8.22 1x0pB1 VAL 1059 HA 0.10 0.04 0.31 -0.75 4.13 3.83 1x0pB1 VAL 1059 HB 0.22 0.09 -0.05 -0.04 2.12 2.35 1x0pB1 VAL 1059 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 1x0pB1 VAL 1059 HG23 0.10 0.02 -0.29 -0.04 0.95 0.75 1x0pB1 SER 1060 H 0.06 0.44 -0.30 -0.55 8.46 8.11 1x0pB1 SER 1060 HA 0.01 0.00 0.36 -0.75 4.49 4.10 1x0pB1 SER 1060 HB2 -0.03 0.09 0.11 -0.04 3.95 4.08 1x0pB1 SER 1060 HB3 -0.07 -0.05 -0.00 -0.04 3.93 3.76 1x0pB1 GLU 1061 H 0.02 0.49 -0.22 -0.55 8.60 8.35 1x0pB1 GLU 1061 HA 0.00 0.00 0.37 -0.75 4.29 3.91 1x0pB1 GLU 1061 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 1x0pB1 GLU 1061 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 1x0pB1 GLU 1061 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 1x0pB1 GLU 1061 HG3 0.00 0.15 0.09 -0.04 2.34 2.54 1x0pB1 THR 1062 H 0.05 0.57 -0.22 -0.55 8.28 8.13 1x0pB1 THR 1062 HA 0.02 0.01 0.38 -0.75 4.39 4.05 1x0pB1 THR 1062 HB 0.08 0.11 0.10 -0.04 4.32 4.57 1x0pB1 THR 1062 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 1x0pB1 TYR 1063 H 0.14 0.57 -0.17 -0.55 8.29 8.28 1x0pB1 TYR 1063 HA -0.13 -0.01 0.32 -0.75 4.56 3.98 1x0pB1 TYR 1063 HB2 -0.05 0.02 0.05 -0.04 3.06 3.04 1x0pB1 TYR 1063 HB3 -0.08 0.13 0.11 -0.04 2.98 3.10 1x0pB1 TYR 1063 HD2 -0.35 0.02 -0.10 -0.04 7.15 6.68 1x0pB1 TYR 1063 HE2 -0.57 -0.01 -0.12 -0.04 6.85 6.11 1x0pB1 ALA 1064 H 0.01 0.57 -0.22 -0.55 8.40 8.23 1x0pB1 ALA 1064 HA -0.20 -0.01 0.35 -0.75 4.34 3.73 1x0pB1 ALA 1064 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1x0pB1 ARG 1065 H -0.05 0.43 -0.34 -0.55 8.46 7.95 1x0pB1 ARG 1065 HA -0.05 0.02 0.45 -0.75 4.34 4.01 1x0pB1 ARG 1065 HB2 -0.02 0.16 0.14 -0.04 1.90 2.13 1x0pB1 ARG 1065 HB3 -0.03 0.05 0.05 -0.04 1.80 1.84 1x0pB1 ARG 1065 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 1x0pB1 ARG 1065 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 1x0pB1 ARG 1065 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1x0pB1 ARG 1065 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1x0pB1 ILE 1066 H -0.10 0.67 -0.06 -0.55 8.25 8.21 1x0pB1 ILE 1066 HA -0.04 -0.04 0.35 -0.75 4.18 3.70 1x0pB1 ILE 1066 HB -0.25 0.16 0.15 -0.04 1.89 1.91 1x0pB1 ILE 1066 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 1x0pB1 ILE 1066 HG13 -0.01 0.22 -0.02 -0.04 1.21 1.36 1x0pB1 ILE 1066 HG23 -0.00 -0.03 -0.24 -0.04 0.93 0.62 1x0pB1 ILE 1066 HD13 0.12 -0.04 -0.18 -0.04 0.88 0.74 1x0pB1 LEU 1067 H -0.31 0.52 -0.32 -0.55 8.37 7.70 1x0pB1 LEU 1067 HA -0.24 -0.00 0.35 -0.75 4.35 3.71 1x0pB1 LEU 1067 HB2 -0.28 0.17 0.05 -0.04 1.64 1.54 1x0pB1 LEU 1067 HB3 -0.22 -0.06 0.06 -0.04 1.64 1.38 1x0pB1 LEU 1067 HG -1.15 0.17 -0.05 -0.04 1.64 0.58 1x0pB1 LEU 1067 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 1x0pB1 LEU 1067 HD23 -0.40 -0.03 -0.06 -0.04 0.89 0.36 1x0pB1 LYS 1068 H -0.07 0.44 -0.68 -0.55 8.42 7.56 1x0pB1 LYS 1068 HA -0.03 0.10 0.69 -0.75 4.32 4.32 1x0pB1 LYS 1068 HB2 -0.03 0.23 0.11 -0.04 1.87 2.13 1x0pB1 LYS 1068 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.71 1x0pB1 LYS 1068 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1x0pB1 LYS 1068 HG3 -0.06 0.21 0.01 -0.04 1.46 1.58 1x0pB1 LYS 1068 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1x0pB1 LYS 1068 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1x0pB1 LYS 1068 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1x0pB1 LYS 1068 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.90 1x0pB1 ASP 1069 H 0.06 0.44 -0.20 -0.55 8.40 8.14 1x0pB1 ASP 1069 HA 0.01 0.08 0.56 -0.75 4.63 4.53 1x0pB1 ASP 1069 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 1x0pB1 ASP 1069 HB3 -0.00 0.08 0.17 -0.04 2.70 2.91 1x0pB1 PRO 1070 HA 0.09 0.19 0.42 -0.51 4.44 4.63 1x0pB1 PRO 1070 HB2 0.04 -0.02 0.08 -0.04 2.28 2.34 1x0pB1 PRO 1070 HB3 0.03 0.05 0.12 -0.04 2.02 2.19 1x0pB1 PRO 1070 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.96 1x0pB1 PRO 1070 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1x0pB1 PRO 1070 HD2 0.01 -0.01 0.25 -0.04 3.68 3.90 1x0pB1 PRO 1070 HD3 0.02 0.35 0.33 -0.04 3.65 4.31 1x0pB1 ARG 1071 H 0.06 0.04 -0.57 -0.55 8.46 7.43 1x0pB1 ARG 1071 HA 0.08 0.09 0.43 -0.75 4.34 4.18 1x0pB1 ARG 1071 HB2 -0.06 0.03 -0.04 -0.04 1.90 1.79 1x0pB1 ARG 1071 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 1x0pB1 ARG 1071 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1x0pB1 ARG 1071 HG3 0.01 0.00 -0.06 -0.04 1.67 1.58 1x0pB1 ARG 1071 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1x0pB1 ARG 1071 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1x0pB1 HIS 1072 H 0.38 0.51 -0.30 -0.55 8.41 8.45 1x0pB1 HIS 1072 HA 0.10 0.08 0.68 -0.75 4.63 4.73 1x0pB1 HIS 1072 HB2 0.16 0.00 -0.12 -0.04 3.26 3.27 1x0pB1 HIS 1072 HB3 0.28 -0.07 -0.26 -0.04 3.20 3.11 1x0pB1 HIS 1072 HD2 0.03 0.42 0.07 -0.04 6.97 7.45 1x0pB1 HIS 1072 HE1 0.04 -0.07 -0.20 -0.04 7.75 7.47 1x0pB1 HIS 1073 H -0.28 0.60 0.29 -0.55 8.41 8.47 1x0pB1 HIS 1073 HA -0.11 0.16 0.62 -0.75 4.63 4.55 1x0pB1 HIS 1073 HB2 -0.01 -0.11 0.13 -0.04 3.26 3.24 1x0pB1 HIS 1073 HB3 0.02 0.15 -0.18 -0.04 3.20 3.14 1x0pB1 HIS 1073 HD2 0.06 -0.02 -0.26 -0.04 6.97 6.71 1x0pB1 HIS 1073 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 1x0pB1 SER 1074 H 0.10 0.17 0.17 -0.55 8.46 8.36 1x0pB1 SER 1074 HA 0.05 0.06 0.38 -0.75 4.49 4.23 1x0pB1 SER 1074 HB2 0.05 0.08 0.05 -0.04 3.95 4.09 1x0pB1 SER 1074 HB3 0.07 0.02 0.17 -0.04 3.93 4.15 1x0pB1 ALA 1075 H -0.04 0.02 -0.07 -0.55 8.40 7.76 1x0pB1 ALA 1075 HA 0.09 0.25 0.71 -0.75 4.34 4.63 1x0pB1 ALA 1075 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 1x0pB1 GLU 1076 H 0.20 0.67 0.37 -0.55 8.60 9.29 1x0pB1 GLU 1076 HA 0.09 0.11 0.86 -0.75 4.29 4.60 1x0pB1 GLU 1076 HB2 0.06 -0.07 0.07 -0.04 2.09 2.12 1x0pB1 GLU 1076 HB3 0.05 0.08 -0.01 -0.04 1.99 2.07 1x0pB1 GLU 1076 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 1x0pB1 GLU 1076 HG3 0.04 0.12 -0.46 -0.04 2.34 2.00 1x0pB1 ILE 1077 H 0.08 0.15 0.14 -0.55 8.25 8.07 1x0pB1 ILE 1077 HA 0.07 0.05 0.68 -0.75 4.18 4.23 1x0pB1 ILE 1077 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1x0pB1 ILE 1077 HG12 -0.24 0.02 -0.00 -0.04 1.49 1.22 1x0pB1 ILE 1077 HG13 0.07 -0.03 0.05 -0.04 1.21 1.26 1x0pB1 ILE 1077 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1x0pB1 ILE 1077 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.79 1x0pB1 VAL 1078 H 0.07 0.62 0.53 -0.55 8.24 8.92 1x0pB1 VAL 1078 HA 0.04 0.19 0.86 -0.75 4.13 4.46 1x0pB1 VAL 1078 HB 0.05 -0.02 -0.18 -0.04 2.12 1.92 1x0pB1 VAL 1078 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1x0pB1 VAL 1078 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 1x0pB1 GLU 1079 H 0.06 0.49 0.43 -0.55 8.60 9.03 1x0pB1 GLU 1079 HA 0.06 0.11 0.54 -0.75 4.29 4.25 1x0pB1 GLU 1079 HB2 0.04 0.08 -0.20 -0.04 2.09 1.97 1x0pB1 GLU 1079 HB3 0.04 -0.05 -0.05 -0.04 1.99 1.89 1x0pB1 GLU 1079 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.21 1x0pB1 GLU 1079 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 1x0pB1 PHE 1080 H 0.11 0.24 0.08 -0.55 8.34 8.21 1x0pB1 PHE 1080 HA 0.01 0.35 0.75 -0.75 4.62 4.98 1x0pB1 PHE 1080 HB2 -0.05 0.03 -0.02 -0.04 3.15 3.06 1x0pB1 PHE 1080 HB3 -0.02 -0.03 0.13 -0.04 3.06 3.10 1x0pB1 PHE 1080 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.11 1x0pB1 PHE 1080 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.08 1x0pB1 PHE 1080 HZ -0.24 -0.01 -0.05 -0.04 7.32 6.98 1x0pB1 LYS 1081 H -0.36 0.49 0.30 -0.55 8.42 8.30 1x0pB1 LYS 1081 HA -0.02 0.13 0.72 -0.75 4.32 4.40 1x0pB1 LYS 1081 HB2 -0.06 0.01 0.17 -0.04 1.87 1.95 1x0pB1 LYS 1081 HB3 -0.04 -0.01 -0.14 -0.04 1.79 1.56 1x0pB1 LYS 1081 HG2 -0.12 -0.06 -0.05 -0.04 1.46 1.18 1x0pB1 LYS 1081 HG3 -0.14 0.17 -0.33 -0.04 1.46 1.11 1x0pB1 LYS 1081 HD2 -0.09 0.05 -0.01 -0.04 1.69 1.60 1x0pB1 LYS 1081 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.48 1x0pB1 LYS 1081 HE2 -0.18 -0.04 -0.08 -0.04 2.99 2.65 1x0pB1 LYS 1081 HE3 -0.19 0.03 -0.06 -0.04 2.99 2.74 1x0pB1 ALA 1082 H -0.10 0.11 0.19 -0.55 8.40 8.06 1x0pB1 ALA 1082 HA -0.66 0.21 0.77 -0.75 4.34 3.90 1x0pB1 ALA 1082 HB3 -0.29 0.01 0.10 -0.04 1.41 1.19 1x0pB1 ILE 1083 H -0.27 0.67 0.25 -0.55 8.25 8.35 1x0pB1 ILE 1083 HA -0.13 0.13 0.84 -0.75 4.18 4.27 1x0pB1 ILE 1083 HB -0.09 0.05 -0.06 -0.04 1.89 1.74 1x0pB1 ILE 1083 HG12 -0.14 -0.02 -0.31 -0.04 1.49 0.97 1x0pB1 ILE 1083 HG13 -0.09 -0.00 -0.37 -0.04 1.21 0.70 1x0pB1 ILE 1083 HG23 -0.14 -0.00 -0.20 -0.04 0.93 0.55 1x0pB1 ILE 1083 HD13 -0.02 0.02 -0.30 -0.04 0.88 0.55 1x0pB1 GLU 1084 H -0.08 0.12 0.13 -0.55 8.60 8.22 1x0pB1 GLU 1084 HA -0.07 0.11 0.54 -0.75 4.29 4.12 1x0pB1 GLU 1084 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.07 1x0pB1 GLU 1084 HB3 -0.04 0.02 0.03 -0.04 1.99 1.97 1x0pB1 GLU 1084 HG2 -0.07 -0.04 -0.00 -0.04 2.34 2.19 1x0pB1 GLU 1084 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 1x0pB1 GLU 1085 H -0.06 0.13 0.01 -0.55 8.60 8.14 1x0pB1 GLU 1085 HA -0.03 0.16 0.65 -0.75 4.29 4.32 1x0pB1 GLU 1085 HB2 -0.03 0.08 0.02 -0.04 2.09 2.12 1x0pB1 GLU 1085 HB3 -0.03 0.06 -0.13 -0.04 1.99 1.85 1x0pB1 GLU 1085 HG2 -0.04 -0.14 -0.06 -0.04 2.34 2.06 1x0pB1 GLU 1085 HG3 -0.04 0.05 -0.22 -0.04 2.34 2.09 1x0pB1 ARG 1086 H -0.02 0.16 0.05 -0.55 8.46 8.09 1x0pB1 ARG 1086 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1x0pB1 ARG 1086 HB2 -0.01 0.03 -0.09 -0.04 1.90 1.79 1x0pB1 ARG 1086 HB3 0.02 -0.05 -0.20 -0.04 1.80 1.53 1x0pB1 ARG 1086 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.53 1x0pB1 ARG 1086 HG3 0.00 0.00 -0.05 -0.04 1.67 1.59 1x0pB1 ARG 1086 HD2 0.03 0.02 -0.13 -0.04 3.22 3.09 1x0pB1 ARG 1086 HD3 0.06 0.02 -0.13 -0.04 3.22 3.12 1x0pB1 THR 1087 H -0.00 0.03 0.10 -0.55 8.28 7.86 1x0pB1 THR 1087 HA -0.21 0.23 0.78 -0.75 4.39 4.43 1x0pB1 THR 1087 HB -0.31 -0.05 0.07 -0.04 4.32 3.99 1x0pB1 THR 1087 HG23 -1.04 0.01 -0.16 -0.04 1.22 -0.01 1x0pB1 PHE 1088 H -0.00 0.01 0.00 -0.55 8.34 7.80 1x0pB1 PHE 1088 HA -0.99 0.17 0.64 -0.75 4.62 3.70 1x0pB1 PHE 1088 HB2 -0.04 0.04 0.06 -0.04 3.15 3.17 1x0pB1 PHE 1088 HB3 -0.04 0.04 -0.01 -0.04 3.06 3.01 1x0pB1 PHE 1088 HD2 -0.09 -0.00 -0.07 -0.04 7.28 7.08 1x0pB1 PHE 1088 HE2 0.08 0.05 -0.28 -0.04 7.38 7.19 1x0pB1 PHE 1088 HZ -0.30 0.09 -0.09 -0.04 7.32 6.98 1x0pB1 ILE 1089 H -0.10 0.37 -0.28 -0.55 8.25 7.70 1x0pB1 ILE 1089 HA 0.04 0.12 0.31 -0.75 4.18 3.90 1x0pB1 ILE 1089 HB 0.01 -0.01 -0.00 -0.04 1.89 1.85 1x0pB1 ILE 1089 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.20 1x0pB1 ILE 1089 HG13 -0.06 -0.12 -0.51 -0.04 1.21 0.48 1x0pB1 ILE 1089 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 1x0pB1 ILE 1089 HD13 -0.03 0.04 -0.07 -0.04 0.88 0.78 1x0pB1 ASN 1090 H 0.15 0.06 -0.04 -0.55 8.53 8.16 1x0pB1 ASN 1090 HA -0.34 0.05 0.24 -0.75 4.76 3.96 1x0pB1 ASN 1090 HB2 -1.15 -0.03 0.02 -0.04 2.88 1.68 1x0pB1 ASN 1090 HB3 -2.07 0.03 -0.05 -0.04 2.79 0.65 1x0pB1 ASN 1090 HD21 -0.40 0.02 -0.01 -0.04 7.03 6.60 1x0pB1 ASN 1090 HD22 -1.06 0.04 -0.02 -0.04 7.74 6.66 1x0pB1 TRP 1091 H 0.31 0.11 -0.27 -0.55 7.97 7.58 1x0pB1 TRP 1091 HA 0.07 0.25 1.13 -0.75 4.62 5.31 1x0pB1 TRP 1091 HB2 0.13 0.05 -0.05 -0.04 3.23 3.32 1x0pB1 TRP 1091 HB3 0.06 -0.09 -0.19 -0.04 3.23 2.98 1x0pB1 TRP 1091 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 1x0pB1 TRP 1091 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 1x0pB1 TRP 1091 HE3 0.23 -0.01 -0.06 -0.04 7.59 7.70 1x0pB1 TRP 1091 HZ2 -0.07 0.08 -0.02 -0.04 7.44 7.39 1x0pB1 TRP 1091 HZ3 -0.61 0.06 0.00 -0.04 7.13 6.54 1x0pB1 TRP 1091 HH2 -0.24 -0.02 -0.01 -0.04 7.19 6.89 1x0pB1 SER 1092 H 0.23 0.16 0.17 -0.55 8.46 8.48 1x0pB1 SER 1092 HA 0.12 0.26 0.55 -0.75 4.49 4.67 1x0pB1 SER 1092 HB2 0.12 -0.09 0.17 -0.04 3.95 4.10 1x0pB1 SER 1092 HB3 0.08 0.04 0.15 -0.04 3.93 4.16 1x0pB1 MET 1093 H 0.23 0.06 -0.24 -0.55 8.47 7.97 1x0pB1 MET 1093 HA 0.13 0.16 0.11 -0.75 4.52 4.16 1x0pB1 MET 1093 HB2 0.07 0.24 -0.27 -0.04 2.15 2.15 1x0pB1 MET 1093 HB3 0.05 -0.08 -0.18 -0.04 2.03 1.78 1x0pB1 MET 1093 HG2 0.02 -0.02 -0.21 -0.04 2.63 2.38 1x0pB1 MET 1093 HG3 0.01 -0.08 -0.37 -0.04 2.56 2.07 1x0pB1 MET 1093 HE3 0.05 0.07 -0.18 -0.04 2.10 2.00 1x0pB1 ARG 1094 H 0.08 0.35 0.18 -0.55 8.46 8.52 1x0pB1 ARG 1094 HA -0.21 0.17 0.95 -0.75 4.34 4.49 1x0pB1 ARG 1094 HB2 -0.44 -0.00 -0.01 -0.04 1.90 1.40 1x0pB1 ARG 1094 HB3 -0.12 -0.03 0.17 -0.04 1.80 1.77 1x0pB1 ARG 1094 HG2 -1.10 0.01 -0.06 -0.04 1.67 0.48 1x0pB1 ARG 1094 HG3 -0.45 0.05 -0.27 -0.04 1.67 0.95 1x0pB1 ARG 1094 HD2 -0.58 -0.03 0.09 -0.04 3.22 2.67 1x0pB1 ARG 1094 HD3 -1.75 -0.01 0.01 -0.04 3.22 1.42 1x0pB1 LEU 1095 H -0.14 0.19 0.13 -0.55 8.37 8.01 1x0pB1 LEU 1095 HA -0.02 0.22 0.91 -0.75 4.35 4.71 1x0pB1 LEU 1095 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.58 1x0pB1 LEU 1095 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 1x0pB1 LEU 1095 HG 0.03 -0.06 -0.41 -0.04 1.64 1.17 1x0pB1 LEU 1095 HD13 0.12 0.03 -0.14 -0.04 0.93 0.91 1x0pB1 LEU 1095 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1x0pB1 VAL 1096 H 0.01 0.88 0.42 -0.55 8.24 9.00 1x0pB1 VAL 1096 HA -0.06 0.18 0.98 -0.75 4.13 4.47 1x0pB1 VAL 1096 HB -0.04 -0.03 0.15 -0.04 2.12 2.16 1x0pB1 VAL 1096 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 1x0pB1 VAL 1096 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.59 1x0pB1 GLN 1097 H -0.01 0.25 0.09 -0.55 8.47 8.26 1x0pB1 GLN 1097 HA 0.07 0.28 1.04 -0.75 4.36 5.01 1x0pB1 GLN 1097 HB2 0.05 0.04 0.17 -0.04 2.15 2.37 1x0pB1 GLN 1097 HB3 0.09 -0.08 0.07 -0.04 2.02 2.05 1x0pB1 GLN 1097 HG2 0.34 0.04 -0.01 -0.04 2.40 2.72 1x0pB1 GLN 1097 HG3 0.12 -0.00 -0.18 -0.04 2.39 2.29 1x0pB1 GLN 1097 HE21 0.25 0.01 -0.04 -0.04 6.97 7.15 1x0pB1 GLN 1097 HE22 0.36 -0.01 -0.04 -0.04 7.69 7.96 1x0pB1 LEU 1098 H -0.09 0.56 0.27 -0.55 8.37 8.55 1x0pB1 LEU 1098 HA -0.08 0.07 0.36 -0.75 4.35 3.95 1x0pB1 LEU 1098 HB2 -0.15 -0.08 0.12 -0.04 1.64 1.49 1x0pB1 LEU 1098 HB3 -0.11 0.02 0.02 -0.04 1.64 1.54 1x0pB1 LEU 1098 HG -0.23 0.10 -0.10 -0.04 1.64 1.37 1x0pB1 LEU 1098 HD13 -0.69 -0.01 -0.11 -0.04 0.93 0.08 1x0pB1 LEU 1098 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.62 1x0pB1 GLY 1099 H -0.06 0.09 -0.14 -0.55 8.43 7.77 1x0pB1 GLY 1099 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 1x0pB1 GLY 1099 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 1x0pB1 GLU 1100 H -0.01 0.37 -0.44 -0.55 8.60 7.96 1x0pB1 GLU 1100 HA -0.01 0.16 0.80 -0.75 4.29 4.49 1x0pB1 GLU 1100 HB2 -0.01 0.07 0.06 -0.04 2.09 2.16 1x0pB1 GLU 1100 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1x0pB1 GLU 1100 HG2 0.02 0.02 -0.12 -0.04 2.34 2.22 1x0pB1 GLU 1100 HG3 0.03 -0.10 -0.02 -0.04 2.34 2.20 1x0pB1 MET 1101 H -0.03 0.21 -0.15 -0.55 8.47 7.95 1x0pB1 MET 1101 HA -0.03 0.08 0.49 -0.75 4.52 4.31 1x0pB1 MET 1101 HB2 -0.04 0.11 0.03 -0.04 2.15 2.21 1x0pB1 MET 1101 HB3 -0.04 -0.09 0.09 -0.04 2.03 1.95 1x0pB1 MET 1101 HG2 -0.06 0.03 -0.03 -0.04 2.63 2.53 1x0pB1 MET 1101 HG3 -0.05 0.07 -0.02 -0.04 2.56 2.52 1x0pB1 MET 1101 HE3 -0.09 0.00 -0.08 -0.04 2.10 1.90 1x0pB1 ASP 1102 H -0.02 0.11 0.14 -0.55 8.40 8.08 1x0pB1 ASP 1102 HA -0.01 0.12 0.47 -0.75 4.63 4.45 1x0pB1 ASP 1102 HB2 -0.02 0.13 0.16 -0.04 2.71 2.94 1x0pB1 ASP 1102 HB3 -0.02 -0.07 0.18 -0.04 2.70 2.76 1x0pB1 SER 1103 H -0.01 0.20 0.20 -0.55 8.46 8.31 1x0pB1 SER 1103 HA -0.01 0.12 0.31 -0.75 4.49 4.16 1x0pB1 SER 1103 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 1x0pB1 SER 1103 HB3 -0.00 0.10 0.16 -0.04 3.93 4.14 1x0pB1 ASP 1104 H -0.00 0.09 -0.11 -0.55 8.40 7.83 1x0pB1 ASP 1104 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1x0pB1 ASP 1104 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 1x0pB1 ASP 1104 HB3 -0.00 0.07 -0.09 -0.04 2.70 2.64 1x0pB1 THR 1105 H -0.01 0.05 -0.24 -0.55 8.28 7.54 1x0pB1 THR 1105 HA -0.01 0.08 0.38 -0.75 4.39 4.09 1x0pB1 THR 1105 HB -0.02 0.04 0.11 -0.04 4.32 4.41 1x0pB1 THR 1105 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1x0pB1 ILE 1106 H -0.01 0.57 -0.15 -0.55 8.25 8.11 1x0pB1 ILE 1106 HA -0.00 0.05 0.41 -0.75 4.18 3.88 1x0pB1 ILE 1106 HB -0.03 -0.01 0.01 -0.04 1.89 1.82 1x0pB1 ILE 1106 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1x0pB1 ILE 1106 HG13 0.04 -0.01 -0.28 -0.04 1.21 0.92 1x0pB1 ILE 1106 HG23 -0.00 0.08 -0.02 -0.04 0.93 0.94 1x0pB1 ILE 1106 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1x0pB1 ARG 1107 H 0.02 0.64 -0.06 -0.55 8.46 8.50 1x0pB1 ARG 1107 HA 0.05 0.01 0.33 -0.75 4.34 3.97 1x0pB1 ARG 1107 HB2 0.02 0.00 0.04 -0.04 1.90 1.93 1x0pB1 ARG 1107 HB3 0.02 0.05 0.12 -0.04 1.80 1.94 1x0pB1 ARG 1107 HG2 0.01 0.13 0.20 -0.04 1.67 1.96 1x0pB1 ARG 1107 HG3 0.01 0.01 -0.22 -0.04 1.67 1.44 1x0pB1 ARG 1107 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.05 1x0pB1 ARG 1107 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1x0pB1 ARG 1108 H 0.02 0.47 -0.32 -0.55 8.46 8.08 1x0pB1 ARG 1108 HA 0.01 0.05 0.44 -0.75 4.34 4.08 1x0pB1 ARG 1108 HB2 0.00 0.13 0.14 -0.04 1.90 2.14 1x0pB1 ARG 1108 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.71 1x0pB1 ARG 1108 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1x0pB1 ARG 1108 HG3 0.00 0.18 0.09 -0.04 1.67 1.90 1x0pB1 ARG 1108 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.07 1x0pB1 ARG 1108 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1x0pB1 LEU 1109 H 0.05 0.41 -0.17 -0.55 8.37 8.12 1x0pB1 LEU 1109 HA 0.07 0.04 0.46 -0.75 4.35 4.16 1x0pB1 LEU 1109 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1x0pB1 LEU 1109 HB3 0.06 0.05 0.14 -0.04 1.64 1.85 1x0pB1 LEU 1109 HG 0.05 -0.02 -0.21 -0.04 1.64 1.42 1x0pB1 LEU 1109 HD13 0.17 -0.00 0.03 -0.04 0.93 1.09 1x0pB1 LEU 1109 HD23 -0.41 0.01 -0.07 -0.04 0.89 0.38 1x0pB1 ARG 1110 H 0.18 0.66 -0.14 -0.55 8.46 8.61 1x0pB1 ARG 1110 HA 0.34 -0.02 0.27 -0.75 4.34 4.18 1x0pB1 ARG 1110 HB2 0.24 -0.07 -0.04 -0.04 1.90 1.99 1x0pB1 ARG 1110 HB3 0.13 0.12 0.00 -0.04 1.80 2.01 1x0pB1 ARG 1110 HG2 0.12 -0.03 -0.19 -0.04 1.67 1.52 1x0pB1 ARG 1110 HG3 0.20 -0.19 -0.33 -0.04 1.67 1.31 1x0pB1 ARG 1110 HD2 0.07 0.18 -0.56 -0.04 3.22 2.86 1x0pB1 ARG 1110 HD3 0.06 0.02 -0.61 -0.04 3.22 2.64 1x0pB1 LEU 1111 H 0.07 0.38 -0.34 -0.55 8.37 7.93 1x0pB1 LEU 1111 HA 0.03 0.16 0.43 -0.75 4.35 4.23 1x0pB1 LEU 1111 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 1x0pB1 LEU 1111 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 1x0pB1 LEU 1111 HG 0.03 0.12 0.02 -0.04 1.64 1.77 1x0pB1 LEU 1111 HD13 0.01 -0.05 -0.07 -0.04 0.93 0.78 1x0pB1 LEU 1111 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1x0pB1 LYS 1112 H -0.02 0.51 -0.13 -0.55 8.42 8.23 1x0pB1 LYS 1112 HA -0.14 -0.03 0.36 -0.75 4.32 3.76 1x0pB1 LYS 1112 HB2 -0.16 0.05 0.16 -0.04 1.87 1.88 1x0pB1 LYS 1112 HB3 -0.30 0.10 0.16 -0.04 1.79 1.72 1x0pB1 LYS 1112 HG2 -1.39 -0.02 -0.20 -0.04 1.46 -0.19 1x0pB1 LYS 1112 HG3 -0.37 -0.04 0.04 -0.04 1.46 1.05 1x0pB1 LYS 1112 HD2 -0.16 -0.02 -0.01 -0.04 1.69 1.46 1x0pB1 LYS 1112 HD3 -0.26 -0.01 -0.02 -0.04 1.68 1.35 1x0pB1 LYS 1112 HE2 -0.23 -0.01 -0.05 -0.04 2.99 2.65 1x0pB1 LYS 1112 HE3 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1x0pB1 TYR 1113 H 0.11 0.33 -0.46 -0.55 8.29 7.73 1x0pB1 TYR 1113 HA 0.07 0.16 0.90 -0.75 4.56 4.94 1x0pB1 TYR 1113 HB2 0.21 0.06 0.02 -0.04 3.06 3.31 1x0pB1 TYR 1113 HB3 0.12 -0.15 0.19 -0.04 2.98 3.09 1x0pB1 TYR 1113 HD2 0.20 0.04 -0.04 -0.04 7.15 7.31 1x0pB1 TYR 1113 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 1x0pB1 SER 1114 H 0.06 0.63 -0.18 -0.55 8.46 8.42 1x0pB1 SER 1114 HA 0.04 0.05 0.49 -0.75 4.49 4.32 1x0pB1 SER 1114 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.88 1x0pB1 SER 1114 HB3 0.01 -0.02 -0.35 -0.04 3.93 3.53 1x0pB1 PRO 1115 HA 0.01 0.19 0.71 -0.51 4.44 4.84 1x0pB1 PRO 1115 HB2 -0.00 -0.02 0.12 -0.04 2.28 2.33 1x0pB1 PRO 1115 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1x0pB1 PRO 1115 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1x0pB1 PRO 1115 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1x0pB1 PRO 1115 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1x0pB1 PRO 1115 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 1x0pB1 ALA 1116 H -0.01 0.07 -0.18 -0.55 8.40 7.73 1x0pB1 ALA 1116 HA -0.01 0.10 0.63 -0.75 4.34 4.31 1x0pB1 ALA 1116 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 1x0pB1 ALA 1117 H -0.01 0.11 0.14 -0.55 8.40 8.10 1x0pB1 ALA 1117 HA 0.01 0.18 0.51 -0.75 4.34 4.29 1x0pB1 ALA 1117 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 1x0pB1 THR 1118 H 0.00 0.16 -0.26 -0.55 8.28 7.64 1x0pB1 THR 1118 HA 0.04 0.14 0.52 -0.75 4.39 4.33 1x0pB1 THR 1118 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1x0pB1 THR 1118 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 1x0pB1 PHE 1119 H 0.16 0.08 0.01 -0.55 8.34 8.03 1x0pB1 PHE 1119 HA -0.08 0.07 0.31 -0.75 4.62 4.17 1x0pB1 PHE 1119 HB2 -0.02 -0.02 -0.00 -0.04 3.15 3.07 1x0pB1 PHE 1119 HB3 -0.07 -0.03 -0.00 -0.04 3.06 2.92 1x0pB1 PHE 1119 HD2 -0.18 0.11 -0.11 -0.04 7.28 7.06 1x0pB1 PHE 1119 HE2 -0.37 0.06 -0.19 -0.04 7.38 6.83 1x0pB1 PHE 1119 HZ -0.04 0.00 -0.13 -0.04 7.32 7.10 1x0pB1 GLN 1120 H -0.28 0.20 0.06 -0.55 8.47 7.91 1x0pB1 GLN 1120 HA -0.38 0.21 0.78 -0.75 4.36 4.22 1x0pB1 GLN 1120 HB2 -0.13 0.03 0.12 -0.04 2.15 2.13 1x0pB1 GLN 1120 HB3 -0.14 -0.08 0.10 -0.04 2.02 1.86 1x0pB1 GLN 1120 HG2 -0.12 0.09 -0.05 -0.04 2.40 2.28 1x0pB1 GLN 1120 HG3 -0.08 -0.01 -0.42 -0.04 2.39 1.83 1x0pB1 GLN 1120 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.86 1x0pB1 GLN 1120 HE22 -0.06 0.04 -0.03 -0.04 7.69 7.60 1x0pB1 PRO 1121 HA -0.29 0.08 0.42 -0.51 4.44 4.14 1x0pB1 PRO 1121 HB2 -0.15 0.07 -0.01 -0.04 2.28 2.14 1x0pB1 PRO 1121 HB3 -0.30 0.01 0.05 -0.04 2.02 1.73 1x0pB1 PRO 1121 HG2 -0.24 0.03 0.04 -0.04 2.03 1.81 1x0pB1 PRO 1121 HG3 -0.30 0.11 -0.03 -0.04 2.03 1.77 1x0pB1 PRO 1121 HD2 -0.61 0.20 0.08 -0.04 3.68 3.31 1x0pB1 PRO 1121 HD3 -1.99 0.10 -0.12 -0.04 3.65 1.60 1x0pB1 ARG 1122 H -0.18 0.10 -0.32 -0.55 8.46 7.50 1x0pB1 ARG 1122 HA -0.06 0.13 0.42 -0.75 4.34 4.08 1x0pB1 ARG 1122 HB2 -0.08 -0.03 -0.01 -0.04 1.90 1.75 1x0pB1 ARG 1122 HB3 -0.04 0.03 0.06 -0.04 1.80 1.81 1x0pB1 ARG 1122 HG2 -0.03 0.04 0.00 -0.04 1.67 1.64 1x0pB1 ARG 1122 HG3 -0.07 -0.05 -0.01 -0.04 1.67 1.50 1x0pB1 ARG 1122 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 1x0pB1 ARG 1122 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1x0pB1 SER 1123 H -0.12 0.52 -0.40 -0.55 8.46 7.91 1x0pB1 SER 1123 HA -0.04 0.15 0.73 -0.75 4.49 4.58 1x0pB1 SER 1123 HB2 -0.03 -0.04 0.15 -0.04 3.95 3.98 1x0pB1 SER 1123 HB3 -0.06 -0.08 0.04 -0.04 3.93 3.79 1x0pB1 MET 1124 H -0.07 0.48 -0.24 -0.55 8.47 8.10 1x0pB1 MET 1124 HA -0.00 0.13 1.01 -0.75 4.52 4.90 1x0pB1 MET 1124 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 1x0pB1 MET 1124 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.00 1x0pB1 MET 1124 HG2 -0.02 0.29 0.09 -0.04 2.63 2.94 1x0pB1 MET 1124 HG3 -0.09 -0.08 -0.16 -0.04 2.56 2.18 1x0pB1 MET 1124 HE3 -0.16 0.01 -0.18 -0.04 2.10 1.73 1x0pB1 THR 1125 H 0.03 0.11 0.19 -0.55 8.28 8.06 1x0pB1 THR 1125 HA 0.02 0.22 0.54 -0.75 4.39 4.41 1x0pB1 THR 1125 HB 0.03 -0.07 0.19 -0.04 4.32 4.44 1x0pB1 THR 1125 HG23 0.03 0.06 0.07 -0.04 1.22 1.34 1x0pB1 ALA 1126 H 0.03 0.21 0.19 -0.55 8.40 8.29 1x0pB1 ALA 1126 HA 0.05 0.12 0.34 -0.75 4.34 4.09 1x0pB1 ALA 1126 HB3 0.03 0.06 0.11 -0.04 1.41 1.56 1x0pB1 GLU 1127 H 0.05 0.12 -0.05 -0.55 8.60 8.17 1x0pB1 GLU 1127 HA 0.12 0.07 0.38 -0.75 4.29 4.10 1x0pB1 GLU 1127 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 1x0pB1 GLU 1127 HB3 0.07 0.01 0.03 -0.04 1.99 2.07 1x0pB1 GLU 1127 HG2 0.08 0.05 -0.03 -0.04 2.34 2.40 1x0pB1 GLU 1127 HG3 0.12 0.02 -0.13 -0.04 2.34 2.30 1x0pB1 GLN 1128 H 0.07 0.06 -0.43 -0.55 8.47 7.63 1x0pB1 GLN 1128 HA 0.04 0.07 0.42 -0.75 4.36 4.14 1x0pB1 GLN 1128 HB2 0.07 -0.02 0.17 -0.04 2.15 2.32 1x0pB1 GLN 1128 HB3 0.15 0.38 0.18 -0.04 2.02 2.68 1x0pB1 GLN 1128 HG2 0.22 0.05 0.02 -0.04 2.40 2.65 1x0pB1 GLN 1128 HG3 0.11 -0.18 0.02 -0.04 2.39 2.30 1x0pB1 GLN 1128 HE21 0.06 0.04 -0.05 -0.04 6.97 6.98 1x0pB1 GLN 1128 HE22 0.11 0.00 -0.03 -0.04 7.69 7.72 1x0pB1 CYS 1129 H 0.06 0.54 -0.14 -0.55 8.50 8.42 1x0pB1 CYS 1129 HA 0.07 0.02 0.31 -0.75 4.58 4.23 1x0pB1 CYS 1129 HB2 0.08 0.09 0.12 -0.04 2.97 3.21 1x0pB1 CYS 1129 HB3 0.07 -0.07 -0.05 -0.04 2.97 2.88 1x0pB1 PHE 1130 H 0.20 0.62 -0.12 -0.55 8.34 8.49 1x0pB1 PHE 1130 HA 0.11 -0.01 0.34 -0.75 4.62 4.32 1x0pB1 PHE 1130 HB2 0.05 -0.00 0.03 -0.04 3.15 3.19 1x0pB1 PHE 1130 HB3 0.01 0.07 0.12 -0.04 3.06 3.22 1x0pB1 PHE 1130 HD2 0.11 0.02 -0.08 -0.04 7.28 7.29 1x0pB1 PHE 1130 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 1x0pB1 PHE 1130 HZ -0.12 0.01 -0.07 -0.04 7.32 7.11 1x0pB1 ARG 1131 H -0.02 0.65 -0.11 -0.55 8.46 8.42 1x0pB1 ARG 1131 HA -0.42 -0.00 0.42 -0.75 4.34 3.58 1x0pB1 ARG 1131 HB2 -0.81 0.10 0.08 -0.04 1.90 1.23 1x0pB1 ARG 1131 HB3 -0.45 -0.04 0.02 -0.04 1.80 1.29 1x0pB1 ARG 1131 HG2 0.10 -0.07 0.01 -0.04 1.67 1.67 1x0pB1 ARG 1131 HG3 0.12 0.23 0.10 -0.04 1.67 2.08 1x0pB1 ARG 1131 HD2 0.21 0.03 -0.05 -0.04 3.22 3.38 1x0pB1 ARG 1131 HD3 0.17 -0.02 -0.02 -0.04 3.22 3.31 1x0pB1 PHE 1132 H -0.18 0.58 -0.29 -0.55 8.34 7.90 1x0pB1 PHE 1132 HA -0.12 0.03 0.40 -0.75 4.62 4.17 1x0pB1 PHE 1132 HB2 -0.03 0.14 0.08 -0.04 3.15 3.29 1x0pB1 PHE 1132 HB3 -0.02 0.09 0.17 -0.04 3.06 3.26 1x0pB1 PHE 1132 HD2 0.16 0.08 -0.17 -0.04 7.28 7.31 1x0pB1 PHE 1132 HE2 -0.06 -0.04 -0.23 -0.04 7.38 7.01 1x0pB1 PHE 1132 HZ -0.30 -0.07 -0.13 -0.04 7.32 6.79 1x0pB1 LEU 1133 H 0.12 0.70 -0.04 -0.55 8.37 8.60 1x0pB1 LEU 1133 HA -0.00 -0.01 0.37 -0.75 4.35 3.95 1x0pB1 LEU 1133 HB2 0.09 0.12 0.09 -0.04 1.64 1.90 1x0pB1 LEU 1133 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 1x0pB1 LEU 1133 HG 0.24 0.10 0.02 -0.04 1.64 1.96 1x0pB1 LEU 1133 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.63 1x0pB1 LEU 1133 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.82 1x0pB1 LYS 1134 H -0.18 0.57 -0.27 -0.55 8.42 7.98 1x0pB1 LYS 1134 HA -0.14 -0.02 0.35 -0.75 4.32 3.76 1x0pB1 LYS 1134 HB2 -0.83 0.06 0.07 -0.04 1.87 1.13 1x0pB1 LYS 1134 HB3 -0.35 0.12 0.10 -0.04 1.79 1.62 1x0pB1 LYS 1134 HG2 -0.15 -0.00 -0.20 -0.04 1.46 1.07 1x0pB1 LYS 1134 HG3 -0.39 -0.04 -0.00 -0.04 1.46 0.98 1x0pB1 LYS 1134 HD2 -0.39 -0.03 -0.05 -0.04 1.69 1.18 1x0pB1 LYS 1134 HD3 -0.17 0.02 -0.05 -0.04 1.68 1.45 1x0pB1 LYS 1134 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1x0pB1 LYS 1134 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1x0pB1 GLU 1135 H -0.12 0.56 -0.20 -0.55 8.60 8.29 1x0pB1 GLU 1135 HA -0.01 0.02 0.44 -0.75 4.29 3.99 1x0pB1 GLU 1135 HB2 -0.05 0.15 0.15 -0.04 2.09 2.30 1x0pB1 GLU 1135 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 1x0pB1 GLU 1135 HG2 0.03 -0.06 0.01 -0.04 2.34 2.29 1x0pB1 GLU 1135 HG3 0.07 0.18 0.06 -0.04 2.34 2.61 1x0pB1 LEU 1136 H -0.15 0.44 -0.25 -0.55 8.37 7.87 1x0pB1 LEU 1136 HA -0.11 -0.00 0.34 -0.75 4.35 3.83 1x0pB1 LEU 1136 HB2 -0.08 0.14 0.11 -0.04 1.64 1.78 1x0pB1 LEU 1136 HB3 -0.09 -0.07 -0.06 -0.04 1.64 1.37 1x0pB1 LEU 1136 HG -0.65 0.20 -0.01 -0.04 1.64 1.14 1x0pB1 LEU 1136 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1x0pB1 LEU 1136 HD23 -0.26 -0.03 -0.07 -0.04 0.89 0.49 1x0pB1 TYR 1137 H 0.20 0.64 -0.19 -0.55 8.29 8.39 1x0pB1 TYR 1137 HA 0.17 -0.03 0.39 -0.75 4.56 4.34 1x0pB1 TYR 1137 HB2 0.37 -0.03 0.04 -0.04 3.06 3.40 1x0pB1 TYR 1137 HB3 0.05 0.16 0.18 -0.04 2.98 3.33 1x0pB1 TYR 1137 HD2 0.26 0.04 -0.10 -0.04 7.15 7.31 1x0pB1 TYR 1137 HE2 0.10 -0.03 -0.07 -0.04 6.85 6.81 1x0pB1 ASP 1138 H 0.15 0.63 -0.13 -0.55 8.40 8.50 1x0pB1 ASP 1138 HA -0.02 0.00 0.33 -0.75 4.63 4.18 1x0pB1 ASP 1138 HB2 0.03 0.09 0.11 -0.04 2.71 2.89 1x0pB1 ASP 1138 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1x0pB1 MET 1139 H -0.00 0.30 -0.52 -0.55 8.47 7.70 1x0pB1 MET 1139 HA -0.02 0.03 0.53 -0.75 4.52 4.31 1x0pB1 MET 1139 HB2 -0.05 0.12 0.11 -0.04 2.15 2.30 1x0pB1 MET 1139 HB3 -0.04 -0.10 -0.00 -0.04 2.03 1.85 1x0pB1 MET 1139 HG2 -0.02 -0.07 -0.01 -0.04 2.63 2.49 1x0pB1 MET 1139 HG3 -0.03 0.37 0.04 -0.04 2.56 2.90 1x0pB1 MET 1139 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.92 1x0pB1 SER 1140 H -0.03 0.43 -0.20 -0.55 8.46 8.12 1x0pB1 SER 1140 HA -0.07 -0.00 0.23 -0.75 4.49 3.89 1x0pB1 SER 1140 HB2 -0.09 0.20 0.15 -0.04 3.95 4.17 1x0pB1 SER 1140 HB3 -0.47 -0.08 0.05 -0.04 3.93 3.39