============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 17.414 -6.689 20.307 -99.200 -91.000 HIS 13 0.900 26.972 -8.874 26.058 -99.200 -91.000 TYR 26 0.840 16.731 -3.116 14.332 -99.200 -91.000 PHE 30 1.000 11.661 5.051 12.316 -99.200 -91.000 HIS 31 0.900 9.488 8.315 4.888 -99.200 -91.000 HIS 34 0.900 9.916 13.865 15.716 -99.200 -91.000 PHE 56 1.000 17.542 6.194 2.801 -99.200 -91.000 TRP 60 1.040 12.271 4.728 -1.434 -99.200 -91.000 TRP6 60 1.020 14.229 5.879 -2.137 -99.200 -91.000 PHE 62 1.000 14.277 7.857 7.114 -99.200 -91.000 TYR 63 0.840 18.320 0.725 9.505 -99.200 -91.000 HIS 67 0.900 23.214 1.734 22.851 -99.200 -91.000 PHE 70 1.000 18.899 -4.811 30.656 -99.200 -91.000 TYR 78 0.840 15.033 -3.103 33.222 -99.200 -91.000 HIS 84 0.900 6.369 7.385 12.620 -99.200 -91.000 TYR 94 0.840 5.607 -3.812 29.996 -99.200 -91.000 TRP 95 1.040 14.556 -7.905 27.873 -99.200 -91.000 TRP6 95 1.020 15.428 -8.639 29.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jufB1 ILE 1001 HA -0.02 -0.06 0.15 -0.75 4.18 3.50 1jufB1 ILE 1001 HB 0.02 0.01 -0.04 -0.04 1.89 1.83 1jufB1 ILE 1001 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.46 1jufB1 ILE 1001 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 1jufB1 ILE 1001 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 1jufB1 ILE 1001 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.84 1jufB1 GLN 1002 H 0.06 0.30 0.14 -0.55 8.47 8.43 1jufB1 GLN 1002 HA 0.17 0.12 0.73 -0.75 4.36 4.62 1jufB1 GLN 1002 HB2 0.12 -0.08 -0.02 -0.04 2.15 2.14 1jufB1 GLN 1002 HB3 0.28 0.10 0.18 -0.04 2.02 2.55 1jufB1 GLN 1002 HG2 0.17 0.07 0.00 -0.04 2.40 2.60 1jufB1 GLN 1002 HG3 0.08 -0.11 -0.65 -0.04 2.39 1.67 1jufB1 GLN 1002 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1jufB1 GLN 1002 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1jufB1 LYS 1003 H 0.25 0.27 0.30 -0.55 8.42 8.69 1jufB1 LYS 1003 HA 0.10 0.15 0.96 -0.75 4.32 4.77 1jufB1 LYS 1003 HB2 0.14 -0.10 -0.12 -0.04 1.87 1.75 1jufB1 LYS 1003 HB3 0.09 0.08 0.01 -0.04 1.79 1.93 1jufB1 LYS 1003 HG2 0.07 0.05 -0.21 -0.04 1.46 1.33 1jufB1 LYS 1003 HG3 0.12 -0.04 -0.24 -0.04 1.46 1.26 1jufB1 LYS 1003 HD2 0.12 -0.08 -0.28 -0.04 1.69 1.41 1jufB1 LYS 1003 HD3 0.07 -0.00 -0.12 -0.04 1.68 1.59 1jufB1 LYS 1003 HE2 0.08 0.02 -0.08 -0.04 2.99 2.98 1jufB1 LYS 1003 HE3 0.04 0.01 -0.11 -0.04 2.99 2.89 1jufB1 THR 1004 H 0.07 0.12 0.16 -0.55 8.28 8.08 1jufB1 THR 1004 HA 0.07 0.06 0.62 -0.75 4.39 4.39 1jufB1 THR 1004 HB 0.05 0.04 -0.03 -0.04 4.32 4.34 1jufB1 THR 1004 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 1jufB1 PRO 1005 HA 0.09 0.31 0.28 -0.51 4.44 4.61 1jufB1 PRO 1005 HB2 -0.06 -0.01 -0.14 -0.04 2.28 2.03 1jufB1 PRO 1005 HB3 -0.12 -0.00 -0.04 -0.04 2.02 1.81 1jufB1 PRO 1005 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.93 1jufB1 PRO 1005 HG3 -0.14 -0.03 -0.06 -0.04 2.03 1.76 1jufB1 PRO 1005 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 1jufB1 PRO 1005 HD3 -0.23 0.19 0.23 -0.04 3.65 3.80 1jufB1 GLN 1006 H 0.05 0.44 0.26 -0.55 8.47 8.68 1jufB1 GLN 1006 HA 0.03 0.12 0.77 -0.75 4.36 4.52 1jufB1 GLN 1006 HB2 0.01 -0.11 0.06 -0.04 2.15 2.07 1jufB1 GLN 1006 HB3 0.02 -0.00 0.02 -0.04 2.02 2.02 1jufB1 GLN 1006 HG2 0.03 0.12 -0.06 -0.04 2.40 2.45 1jufB1 GLN 1006 HG3 0.02 -0.07 -0.03 -0.04 2.39 2.27 1jufB1 GLN 1006 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.88 1jufB1 GLN 1006 HE22 0.03 0.27 -0.15 -0.04 7.69 7.80 1jufB1 ILE 1007 H 0.04 0.20 0.15 -0.55 8.25 8.09 1jufB1 ILE 1007 HA 0.05 0.37 1.13 -0.75 4.18 4.98 1jufB1 ILE 1007 HB 0.04 -0.03 -0.02 -0.04 1.89 1.84 1jufB1 ILE 1007 HG12 -0.01 -0.01 -0.22 -0.04 1.49 1.20 1jufB1 ILE 1007 HG13 0.00 -0.05 -0.82 -0.04 1.21 0.30 1jufB1 ILE 1007 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.65 1jufB1 ILE 1007 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 1jufB1 GLN 1008 H 0.18 0.54 0.27 -0.55 8.47 8.92 1jufB1 GLN 1008 HA 0.17 0.15 0.81 -0.75 4.36 4.73 1jufB1 GLN 1008 HB2 0.36 -0.03 0.10 -0.04 2.15 2.54 1jufB1 GLN 1008 HB3 0.23 0.04 -0.06 -0.04 2.02 2.18 1jufB1 GLN 1008 HG2 0.09 0.08 -0.02 -0.04 2.40 2.52 1jufB1 GLN 1008 HG3 0.13 -0.03 -0.23 -0.04 2.39 2.23 1jufB1 GLN 1008 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 1jufB1 GLN 1008 HE22 0.12 -0.02 -0.09 -0.04 7.69 7.66 1jufB1 VAL 1009 H 0.26 0.25 0.12 -0.55 8.24 8.31 1jufB1 VAL 1009 HA 0.09 0.38 1.04 -0.75 4.13 4.88 1jufB1 VAL 1009 HB 0.24 0.01 -0.05 -0.04 2.12 2.28 1jufB1 VAL 1009 HG13 0.17 -0.00 -0.21 -0.04 0.97 0.88 1jufB1 VAL 1009 HG23 0.08 0.02 -0.19 -0.04 0.95 0.82 1jufB1 TYR 1010 H -0.33 0.57 0.28 -0.55 8.29 8.25 1jufB1 TYR 1010 HA 0.54 0.04 0.64 -0.75 4.56 5.02 1jufB1 TYR 1010 HB2 0.16 0.07 0.05 -0.04 3.06 3.30 1jufB1 TYR 1010 HB3 0.17 0.13 -0.17 -0.04 2.98 3.07 1jufB1 TYR 1010 HD2 0.06 0.05 -0.52 -0.04 7.15 6.70 1jufB1 TYR 1010 HE2 0.03 -0.00 -0.15 -0.04 6.85 6.69 1jufB1 SER 1011 H 0.47 0.15 0.14 -0.55 8.46 8.67 1jufB1 SER 1011 HA -0.22 0.19 0.95 -0.75 4.49 4.66 1jufB1 SER 1011 HB2 0.14 -0.02 0.13 -0.04 3.95 4.16 1jufB1 SER 1011 HB3 0.05 -0.09 0.06 -0.04 3.93 3.91 1jufB1 ARG 1012 H -0.09 0.50 0.36 -0.55 8.46 8.67 1jufB1 ARG 1012 HA -0.08 0.07 0.48 -0.75 4.34 4.06 1jufB1 ARG 1012 HB2 -0.22 -0.01 0.09 -0.04 1.90 1.72 1jufB1 ARG 1012 HB3 -0.33 -0.10 0.19 -0.04 1.80 1.51 1jufB1 ARG 1012 HG2 -0.85 0.03 -0.22 -0.04 1.67 0.59 1jufB1 ARG 1012 HG3 -0.25 0.00 0.01 -0.04 1.67 1.39 1jufB1 ARG 1012 HD2 -0.26 -0.01 -0.04 -0.04 3.22 2.86 1jufB1 ARG 1012 HD3 -0.20 -0.00 -0.05 -0.04 3.22 2.93 1jufB1 HIS 1013 H -0.00 0.00 0.03 -0.55 8.41 7.89 1jufB1 HIS 1013 HA 0.05 0.23 0.86 -0.75 4.63 5.02 1jufB1 HIS 1013 HB2 0.02 -0.00 -0.01 -0.04 3.26 3.23 1jufB1 HIS 1013 HB3 0.02 0.08 0.06 -0.04 3.20 3.32 1jufB1 HIS 1013 HD2 -0.01 -0.06 0.04 -0.04 6.97 6.90 1jufB1 HIS 1013 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1jufB1 PRO 1014 HA 0.16 0.08 0.39 -0.51 4.44 4.56 1jufB1 PRO 1014 HB2 0.08 -0.00 0.03 -0.04 2.28 2.35 1jufB1 PRO 1014 HB3 0.08 0.04 0.08 -0.04 2.02 2.19 1jufB1 PRO 1014 HG2 0.07 0.01 0.08 -0.04 2.03 2.14 1jufB1 PRO 1014 HG3 0.09 0.05 0.08 -0.04 2.03 2.21 1jufB1 PRO 1014 HD2 0.13 0.07 0.16 -0.04 3.68 4.01 1jufB1 PRO 1014 HD3 0.15 0.14 0.22 -0.04 3.65 4.12 1jufB1 PRO 1015 HA 0.11 0.12 0.60 -0.51 4.44 4.75 1jufB1 PRO 1015 HB2 0.39 -0.04 -0.06 -0.04 2.28 2.53 1jufB1 PRO 1015 HB3 0.51 -0.00 0.09 -0.04 2.02 2.58 1jufB1 PRO 1015 HG2 0.19 -0.00 0.12 -0.04 2.03 2.29 1jufB1 PRO 1015 HG3 0.42 -0.00 0.15 -0.04 2.03 2.55 1jufB1 PRO 1015 HD2 0.16 0.08 0.24 -0.04 3.68 4.11 1jufB1 PRO 1015 HD3 0.30 0.13 0.25 -0.04 3.65 4.28 1jufB1 GLU 1016 H 0.02 0.32 0.14 -0.55 8.60 8.54 1jufB1 GLU 1016 HA 0.05 0.10 0.72 -0.75 4.29 4.39 1jufB1 GLU 1016 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 1jufB1 GLU 1016 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1jufB1 GLU 1016 HG2 0.03 0.04 -0.09 -0.04 2.34 2.28 1jufB1 GLU 1016 HG3 0.03 0.08 -0.33 -0.04 2.34 2.08 1jufB1 ASN 1017 H 0.04 0.10 0.04 -0.55 8.53 8.16 1jufB1 ASN 1017 HA 0.03 0.34 0.33 -0.75 4.76 4.70 1jufB1 ASN 1017 HB2 0.03 -0.00 0.08 -0.04 2.88 2.95 1jufB1 ASN 1017 HB3 0.04 -0.07 0.04 -0.04 2.79 2.75 1jufB1 ASN 1017 HD21 0.05 0.06 -0.10 -0.04 7.03 7.00 1jufB1 ASN 1017 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 1jufB1 GLY 1018 H -0.02 0.58 0.24 -0.55 8.43 8.68 1jufB1 GLY 1018 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 1jufB1 GLY 1018 HA3 -0.01 0.09 0.62 -0.51 4.01 4.20 1jufB1 LYS 1019 H -0.05 0.51 -0.24 -0.55 8.42 8.08 1jufB1 LYS 1019 HA -0.05 0.17 0.90 -0.75 4.32 4.58 1jufB1 LYS 1019 HB2 -0.03 -0.05 -0.06 -0.04 1.87 1.69 1jufB1 LYS 1019 HB3 -0.05 0.05 0.14 -0.04 1.79 1.89 1jufB1 LYS 1019 HG2 -0.06 0.22 -0.21 -0.04 1.46 1.36 1jufB1 LYS 1019 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 1jufB1 LYS 1019 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1jufB1 LYS 1019 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1jufB1 LYS 1019 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.89 1jufB1 LYS 1019 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1jufB1 PRO 1020 HA -0.13 0.03 0.44 -0.51 4.44 4.27 1jufB1 PRO 1020 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.29 1jufB1 PRO 1020 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 1jufB1 PRO 1020 HG2 -0.03 0.01 0.10 -0.04 2.03 2.06 1jufB1 PRO 1020 HG3 -0.04 0.02 0.07 -0.04 2.03 2.03 1jufB1 PRO 1020 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 1jufB1 PRO 1020 HD3 -0.05 0.32 0.35 -0.04 3.65 4.24 1jufB1 ASN 1021 H -0.15 0.59 0.47 -0.55 8.53 8.89 1jufB1 ASN 1021 HA 0.08 0.11 0.75 -0.75 4.76 4.95 1jufB1 ASN 1021 HB2 -0.25 0.19 -0.11 -0.04 2.88 2.67 1jufB1 ASN 1021 HB3 -0.37 -0.04 0.00 -0.04 2.79 2.34 1jufB1 ASN 1021 HD21 0.14 0.51 -0.17 -0.04 7.03 7.47 1jufB1 ASN 1021 HD22 -0.03 -0.06 -0.07 -0.04 7.74 7.55 1jufB1 ILE 1022 H 0.13 0.14 0.25 -0.55 8.25 8.21 1jufB1 ILE 1022 HA 0.10 0.27 0.97 -0.75 4.18 4.76 1jufB1 ILE 1022 HB -0.07 -0.08 0.10 -0.04 1.89 1.80 1jufB1 ILE 1022 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 1jufB1 ILE 1022 HG13 0.06 0.09 -0.46 -0.04 1.21 0.86 1jufB1 ILE 1022 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1jufB1 ILE 1022 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1jufB1 LEU 1023 H -0.30 0.74 0.29 -0.55 8.37 8.55 1jufB1 LEU 1023 HA -0.77 0.13 0.89 -0.75 4.35 3.84 1jufB1 LEU 1023 HB2 -2.79 -0.05 -0.08 -0.04 1.64 -1.32 1jufB1 LEU 1023 HB3 -0.84 0.01 0.06 -0.04 1.64 0.83 1jufB1 LEU 1023 HG -0.56 0.10 -0.34 -0.04 1.64 0.81 1jufB1 LEU 1023 HD13 -1.24 0.00 -0.18 -0.04 0.93 -0.53 1jufB1 LEU 1023 HD23 -0.63 -0.02 -0.16 -0.04 0.89 0.04 1jufB1 ASN 1024 H -0.55 0.82 0.39 -0.55 8.53 8.64 1jufB1 ASN 1024 HA -0.22 0.26 1.06 -0.75 4.76 5.11 1jufB1 ASN 1024 HB2 -1.37 0.06 0.03 -0.04 2.88 1.56 1jufB1 ASN 1024 HB3 -0.49 -0.03 -0.06 -0.04 2.79 2.17 1jufB1 ASN 1024 HD21 -0.17 -0.04 -0.15 -0.04 7.03 6.63 1jufB1 ASN 1024 HD22 -0.40 0.07 -0.25 -0.04 7.74 7.12 1jufB1 CYS 1025 H -0.07 0.71 0.27 -0.55 8.50 8.85 1jufB1 CYS 1025 HA 0.01 0.26 0.90 -0.75 4.58 5.00 1jufB1 CYS 1025 HB2 -0.06 -0.01 -0.12 -0.04 2.97 2.74 1jufB1 CYS 1025 HB3 -0.03 -0.05 0.12 -0.04 2.97 2.98 1jufB1 TYR 1026 H 0.31 0.69 0.27 -0.55 8.29 9.01 1jufB1 TYR 1026 HA 0.13 0.18 1.01 -0.75 4.56 5.13 1jufB1 TYR 1026 HB2 0.31 -0.03 0.01 -0.04 3.06 3.32 1jufB1 TYR 1026 HB3 0.29 -0.03 0.17 -0.04 2.98 3.37 1jufB1 TYR 1026 HD2 0.12 0.01 -0.09 -0.04 7.15 7.16 1jufB1 TYR 1026 HE2 0.08 -0.02 -0.16 -0.04 6.85 6.71 1jufB1 VAL 1027 H 0.05 0.66 0.38 -0.55 8.24 8.79 1jufB1 VAL 1027 HA -0.03 0.38 1.03 -0.75 4.13 4.76 1jufB1 VAL 1027 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 1jufB1 VAL 1027 HG13 -0.14 0.01 -0.15 -0.04 0.97 0.65 1jufB1 VAL 1027 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.63 1jufB1 THR 1028 H 0.00 0.53 0.33 -0.55 8.28 8.60 1jufB1 THR 1028 HA 0.12 0.22 1.09 -0.75 4.39 5.07 1jufB1 THR 1028 HB -0.07 -0.09 0.07 -0.04 4.32 4.18 1jufB1 THR 1028 HG23 -0.61 -0.00 -0.26 -0.04 1.22 0.31 1jufB1 GLN 1029 H 0.02 0.13 0.07 -0.55 8.47 8.15 1jufB1 GLN 1029 HA 0.03 -0.05 0.29 -0.75 4.36 3.88 1jufB1 GLN 1029 HB2 0.05 0.10 -0.32 -0.04 2.15 1.94 1jufB1 GLN 1029 HB3 0.05 0.03 0.13 -0.04 2.02 2.20 1jufB1 GLN 1029 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.27 1jufB1 GLN 1029 HG3 0.01 0.01 -0.11 -0.04 2.39 2.27 1jufB1 GLN 1029 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1jufB1 GLN 1029 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1jufB1 PHE 1030 H -0.23 0.36 -0.08 -0.55 8.34 7.84 1jufB1 PHE 1030 HA -0.05 0.35 0.91 -0.75 4.62 5.08 1jufB1 PHE 1030 HB2 -0.73 0.04 0.03 -0.04 3.15 2.45 1jufB1 PHE 1030 HB3 -0.27 0.00 -0.12 -0.04 3.06 2.63 1jufB1 PHE 1030 HD2 -0.03 0.13 -0.37 -0.04 7.28 6.98 1jufB1 PHE 1030 HE2 -0.02 0.14 -0.20 -0.04 7.38 7.26 1jufB1 PHE 1030 HZ 0.01 -0.02 -0.26 -0.04 7.32 7.01 1jufB1 HIS 1031 H 0.28 0.41 0.22 -0.55 8.41 8.78 1jufB1 HIS 1031 HA 0.33 -0.03 0.38 -0.75 4.63 4.55 1jufB1 HIS 1031 HB2 0.14 -0.00 -0.39 -0.04 3.26 2.97 1jufB1 HIS 1031 HB3 0.15 -0.02 0.00 -0.04 3.20 3.29 1jufB1 HIS 1031 HD2 0.04 0.16 -0.10 -0.04 6.97 7.02 1jufB1 HIS 1031 HE1 0.05 -0.03 0.03 -0.04 7.75 7.75 1jufB1 PRO 1032 HA -0.22 0.11 0.38 -0.51 4.44 4.20 1jufB1 PRO 1032 HB2 -0.00 -0.05 0.12 -0.04 2.28 2.30 1jufB1 PRO 1032 HB3 0.10 0.07 0.16 -0.04 2.02 2.30 1jufB1 PRO 1032 HG2 0.05 0.03 0.04 -0.04 2.03 2.10 1jufB1 PRO 1032 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1jufB1 PRO 1032 HD2 0.13 0.06 0.35 -0.04 3.68 4.17 1jufB1 PRO 1032 HD3 0.17 0.17 0.29 -0.04 3.65 4.24 1jufB1 PRO 1033 HA -0.18 0.13 0.39 -0.51 4.44 4.28 1jufB1 PRO 1033 HB2 -0.59 0.01 0.03 -0.04 2.28 1.68 1jufB1 PRO 1033 HB3 -2.49 0.04 0.08 -0.04 2.02 -0.39 1jufB1 PRO 1033 HG2 -0.28 0.02 0.05 -0.04 2.03 1.78 1jufB1 PRO 1033 HG3 -0.55 0.05 0.07 -0.04 2.03 1.55 1jufB1 PRO 1033 HD2 -0.21 0.09 0.22 -0.04 3.68 3.74 1jufB1 PRO 1033 HD3 -0.60 0.15 0.18 -0.04 3.65 3.35 1jufB1 HIS 1034 H 0.06 0.02 -0.25 -0.55 8.41 7.69 1jufB1 HIS 1034 HA -0.03 0.07 0.50 -0.75 4.63 4.41 1jufB1 HIS 1034 HB2 -0.06 -0.03 0.07 -0.04 3.26 3.21 1jufB1 HIS 1034 HB3 -0.06 -0.03 0.06 -0.04 3.20 3.13 1jufB1 HIS 1034 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.87 1jufB1 HIS 1034 HE1 -0.05 -0.02 -0.16 -0.04 7.75 7.48 1jufB1 ILE 1035 H -0.52 0.27 0.26 -0.55 8.25 7.70 1jufB1 ILE 1035 HA -0.05 0.11 0.68 -0.75 4.18 4.17 1jufB1 ILE 1035 HB -0.28 0.11 -0.41 -0.04 1.89 1.27 1jufB1 ILE 1035 HG12 -0.26 0.00 -0.19 -0.04 1.49 0.99 1jufB1 ILE 1035 HG13 -0.11 0.03 0.02 -0.04 1.21 1.12 1jufB1 ILE 1035 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.40 1jufB1 ILE 1035 HD13 -1.03 -0.01 -0.17 -0.04 0.88 -0.37 1jufB1 GLU 1036 H -0.09 0.65 0.31 -0.55 8.60 8.92 1jufB1 GLU 1036 HA -0.13 0.18 1.01 -0.75 4.29 4.59 1jufB1 GLU 1036 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 1jufB1 GLU 1036 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 1jufB1 GLU 1036 HG2 -0.05 0.02 -0.14 -0.04 2.34 2.13 1jufB1 GLU 1036 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 1jufB1 ILE 1037 H -0.09 0.26 0.11 -0.55 8.25 7.98 1jufB1 ILE 1037 HA -0.08 0.26 1.00 -0.75 4.18 4.61 1jufB1 ILE 1037 HB -0.08 -0.01 0.06 -0.04 1.89 1.83 1jufB1 ILE 1037 HG12 -0.13 0.03 -0.16 -0.04 1.49 1.18 1jufB1 ILE 1037 HG13 -0.16 -0.10 -0.53 -0.04 1.21 0.38 1jufB1 ILE 1037 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.58 1jufB1 ILE 1037 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.61 1jufB1 GLN 1038 H -0.05 0.78 0.33 -0.55 8.47 8.99 1jufB1 GLN 1038 HA -0.05 0.23 1.00 -0.75 4.36 4.79 1jufB1 GLN 1038 HB2 -0.04 -0.04 0.01 -0.04 2.15 2.04 1jufB1 GLN 1038 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 1jufB1 GLN 1038 HG2 -0.04 0.09 -0.10 -0.04 2.40 2.31 1jufB1 GLN 1038 HG3 -0.04 -0.05 -0.31 -0.04 2.39 1.95 1jufB1 GLN 1038 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1jufB1 GLN 1038 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1jufB1 MET 1039 H -0.04 0.26 0.19 -0.55 8.47 8.33 1jufB1 MET 1039 HA -0.05 0.26 0.98 -0.75 4.52 4.96 1jufB1 MET 1039 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 1jufB1 MET 1039 HB3 -0.07 0.03 -0.00 -0.04 2.03 1.95 1jufB1 MET 1039 HG2 -0.07 0.03 -0.29 -0.04 2.63 2.27 1jufB1 MET 1039 HG3 -0.07 0.01 -0.18 -0.04 2.56 2.28 1jufB1 MET 1039 HE3 -0.20 -0.00 -0.32 -0.04 2.10 1.54 1jufB1 LEU 1040 H -0.01 0.70 0.27 -0.55 8.37 8.78 1jufB1 LEU 1040 HA 0.00 0.36 0.90 -0.75 4.35 4.86 1jufB1 LEU 1040 HB2 -0.05 -0.12 -0.19 -0.04 1.64 1.25 1jufB1 LEU 1040 HB3 -0.02 -0.04 -0.45 -0.04 1.64 1.10 1jufB1 LEU 1040 HG -0.06 0.00 -0.49 -0.04 1.64 1.06 1jufB1 LEU 1040 HD13 -0.08 0.00 -0.31 -0.04 0.93 0.51 1jufB1 LEU 1040 HD23 -0.03 0.05 -0.50 -0.04 0.89 0.38 1jufB1 LYS 1041 H 0.00 0.81 0.16 -0.55 8.42 8.84 1jufB1 LYS 1041 HA -0.25 0.29 1.03 -0.75 4.32 4.64 1jufB1 LYS 1041 HB2 0.12 -0.00 -0.01 -0.04 1.87 1.93 1jufB1 LYS 1041 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1jufB1 LYS 1041 HG2 -0.12 -0.01 -0.21 -0.04 1.46 1.08 1jufB1 LYS 1041 HG3 -0.47 -0.00 0.00 -0.04 1.46 0.95 1jufB1 LYS 1041 HD2 0.20 0.00 -0.02 -0.04 1.69 1.83 1jufB1 LYS 1041 HD3 0.05 0.02 -0.02 -0.04 1.68 1.68 1jufB1 LYS 1041 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1jufB1 LYS 1041 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.02 1jufB1 ASN 1042 H -0.12 0.61 0.21 -0.55 8.53 8.68 1jufB1 ASN 1042 HA -0.00 0.02 0.35 -0.75 4.76 4.37 1jufB1 ASN 1042 HB2 -0.03 0.17 -0.02 -0.04 2.88 2.96 1jufB1 ASN 1042 HB3 -0.01 0.02 0.22 -0.04 2.79 2.98 1jufB1 ASN 1042 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 1jufB1 ASN 1042 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.69 1jufB1 GLY 1043 H 0.02 0.06 -0.42 -0.55 8.43 7.54 1jufB1 GLY 1043 HA2 0.02 -0.01 0.15 -0.51 4.01 3.65 1jufB1 GLY 1043 HA3 0.02 0.15 0.42 -0.51 4.01 4.10 1jufB1 LYS 1044 H -0.01 0.43 -0.63 -0.55 8.42 7.66 1jufB1 LYS 1044 HA -0.00 0.13 0.79 -0.75 4.32 4.48 1jufB1 LYS 1044 HB2 0.00 0.01 -0.03 -0.04 1.87 1.81 1jufB1 LYS 1044 HB3 0.00 0.12 0.08 -0.04 1.79 1.95 1jufB1 LYS 1044 HG2 0.00 0.28 -0.23 -0.04 1.46 1.47 1jufB1 LYS 1044 HG3 0.00 -0.06 0.03 -0.04 1.46 1.38 1jufB1 LYS 1044 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1jufB1 LYS 1044 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1jufB1 LYS 1044 HE2 0.00 0.07 0.01 -0.04 2.99 3.04 1jufB1 LYS 1044 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1jufB1 LYS 1045 H -0.01 0.12 0.12 -0.55 8.42 8.10 1jufB1 LYS 1045 HA -0.01 0.11 0.40 -0.75 4.32 4.06 1jufB1 LYS 1045 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1jufB1 LYS 1045 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.79 1jufB1 LYS 1045 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.37 1jufB1 LYS 1045 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1jufB1 LYS 1045 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1jufB1 LYS 1045 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1jufB1 LYS 1045 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1jufB1 LYS 1045 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jufB1 ILE 1046 H -0.01 0.65 0.37 -0.55 8.25 8.72 1jufB1 ILE 1046 HA 0.02 0.10 0.66 -0.75 4.18 4.20 1jufB1 ILE 1046 HB -0.01 -0.02 0.04 -0.04 1.89 1.87 1jufB1 ILE 1046 HG12 0.07 0.00 -0.07 -0.04 1.49 1.46 1jufB1 ILE 1046 HG13 0.04 0.05 -0.14 -0.04 1.21 1.11 1jufB1 ILE 1046 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 1jufB1 ILE 1046 HD13 0.12 -0.01 -0.27 -0.04 0.88 0.68 1jufB1 PRO 1047 HA -0.01 0.08 0.40 -0.51 4.44 4.40 1jufB1 PRO 1047 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 1jufB1 PRO 1047 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1jufB1 PRO 1047 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1jufB1 PRO 1047 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1jufB1 PRO 1047 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 1jufB1 PRO 1047 HD3 0.01 0.21 0.33 -0.04 3.65 4.16 1jufB1 LYS 1048 H -0.01 0.11 -0.05 -0.55 8.42 7.91 1jufB1 LYS 1048 HA -0.03 0.20 0.85 -0.75 4.32 4.58 1jufB1 LYS 1048 HB2 -0.01 -0.03 0.22 -0.04 1.87 2.01 1jufB1 LYS 1048 HB3 -0.03 0.00 0.09 -0.04 1.79 1.82 1jufB1 LYS 1048 HG2 -0.01 0.06 -0.06 -0.04 1.46 1.40 1jufB1 LYS 1048 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1jufB1 LYS 1048 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1jufB1 LYS 1048 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1jufB1 LYS 1048 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1jufB1 LYS 1048 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 1jufB1 VAL 1049 H -0.06 0.36 0.13 -0.55 8.24 8.12 1jufB1 VAL 1049 HA -0.13 0.21 1.01 -0.75 4.13 4.46 1jufB1 VAL 1049 HB -0.07 0.02 0.12 -0.04 2.12 2.15 1jufB1 VAL 1049 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.67 1jufB1 VAL 1049 HG23 -0.06 -0.02 -0.18 -0.04 0.95 0.65 1jufB1 GLU 1050 H -0.37 0.65 0.38 -0.55 8.60 8.71 1jufB1 GLU 1050 HA -0.15 0.10 0.73 -0.75 4.29 4.21 1jufB1 GLU 1050 HB2 -1.19 -0.04 0.06 -0.04 2.09 0.87 1jufB1 GLU 1050 HB3 -0.20 0.01 0.04 -0.04 1.99 1.80 1jufB1 GLU 1050 HG2 -0.29 0.03 0.04 -0.04 2.34 2.08 1jufB1 GLU 1050 HG3 -0.17 -0.03 -0.02 -0.04 2.34 2.07 1jufB1 MET 1051 H -0.07 0.20 0.23 -0.55 8.47 8.29 1jufB1 MET 1051 HA -0.02 0.21 1.05 -0.75 4.52 5.01 1jufB1 MET 1051 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.19 1jufB1 MET 1051 HB3 -0.00 0.09 0.05 -0.04 2.03 2.13 1jufB1 MET 1051 HG2 -0.06 0.00 -0.22 -0.04 2.63 2.30 1jufB1 MET 1051 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.48 1jufB1 MET 1051 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 1jufB1 SER 1052 H 0.08 0.44 0.29 -0.55 8.46 8.72 1jufB1 SER 1052 HA 0.07 0.03 0.52 -0.75 4.49 4.35 1jufB1 SER 1052 HB2 0.09 -0.01 0.19 -0.04 3.95 4.18 1jufB1 SER 1052 HB3 0.12 0.02 0.18 -0.04 3.93 4.22 1jufB1 ASP 1053 H 0.04 0.04 0.17 -0.55 8.40 8.10 1jufB1 ASP 1053 HA 0.02 0.12 0.59 -0.75 4.63 4.60 1jufB1 ASP 1053 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 1jufB1 ASP 1053 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 1jufB1 MET 1054 H 0.02 0.06 0.16 -0.55 8.47 8.17 1jufB1 MET 1054 HA 0.03 0.09 0.45 -0.75 4.52 4.33 1jufB1 MET 1054 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 1jufB1 MET 1054 HB3 0.05 -0.05 0.16 -0.04 2.03 2.16 1jufB1 MET 1054 HG2 0.28 0.02 -0.26 -0.04 2.63 2.63 1jufB1 MET 1054 HG3 -0.03 0.04 0.02 -0.04 2.56 2.55 1jufB1 MET 1054 HE3 -0.13 0.00 -0.00 -0.04 2.10 1.93 1jufB1 SER 1055 H -0.09 0.34 0.37 -0.55 8.46 8.53 1jufB1 SER 1055 HA -0.10 0.11 0.76 -0.75 4.49 4.50 1jufB1 SER 1055 HB2 -0.97 0.05 0.08 -0.04 3.95 3.07 1jufB1 SER 1055 HB3 -0.44 -0.02 0.04 -0.04 3.93 3.47 1jufB1 PHE 1056 H -0.36 0.22 0.19 -0.55 8.34 7.83 1jufB1 PHE 1056 HA -0.28 0.18 0.91 -0.75 4.62 4.69 1jufB1 PHE 1056 HB2 -0.71 0.19 -0.29 -0.04 3.15 2.31 1jufB1 PHE 1056 HB3 -1.15 -0.05 -0.24 -0.04 3.06 1.58 1jufB1 PHE 1056 HD2 -0.08 0.10 -0.20 -0.04 7.28 7.06 1jufB1 PHE 1056 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.24 1jufB1 PHE 1056 HZ 0.20 -0.02 -0.04 -0.04 7.32 7.41 1jufB1 SER 1057 H 0.14 0.69 0.17 -0.55 8.46 8.91 1jufB1 SER 1057 HA 0.01 0.20 0.79 -0.75 4.49 4.74 1jufB1 SER 1057 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1jufB1 SER 1057 HB3 -0.03 -0.08 0.12 -0.04 3.93 3.91 1jufB1 LYS 1058 H -0.10 0.18 0.15 -0.55 8.42 8.09 1jufB1 LYS 1058 HA -0.30 0.12 0.32 -0.75 4.32 3.71 1jufB1 LYS 1058 HB2 -0.13 -0.01 0.06 -0.04 1.87 1.75 1jufB1 LYS 1058 HB3 -0.20 0.05 0.09 -0.04 1.79 1.69 1jufB1 LYS 1058 HG2 -0.11 -0.04 0.12 -0.04 1.46 1.39 1jufB1 LYS 1058 HG3 -0.11 0.03 0.05 -0.04 1.46 1.39 1jufB1 LYS 1058 HD2 -0.16 0.02 0.05 -0.04 1.69 1.55 1jufB1 LYS 1058 HD3 -0.19 0.01 0.01 -0.04 1.68 1.48 1jufB1 LYS 1058 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 1jufB1 LYS 1058 HE3 -0.10 0.00 0.02 -0.04 2.99 2.87 1jufB1 ASP 1059 H -0.10 0.01 -0.49 -0.55 8.40 7.27 1jufB1 ASP 1059 HA -0.21 0.22 0.76 -0.75 4.63 4.64 1jufB1 ASP 1059 HB2 0.01 0.06 0.14 -0.04 2.71 2.89 1jufB1 ASP 1059 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.62 1jufB1 TRP 1060 H -0.20 0.50 -0.32 -0.55 7.97 7.40 1jufB1 TRP 1060 HA -0.12 0.07 0.27 -0.75 4.62 4.09 1jufB1 TRP 1060 HB2 -0.10 0.21 0.19 -0.04 3.23 3.49 1jufB1 TRP 1060 HB3 -0.18 -0.05 0.08 -0.04 3.23 3.03 1jufB1 TRP 1060 HD1 -0.05 0.08 -0.19 -0.04 7.22 7.01 1jufB1 TRP 1060 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 1jufB1 TRP 1060 HE3 -0.45 0.00 -0.01 -0.04 7.59 7.10 1jufB1 TRP 1060 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1jufB1 TRP 1060 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.09 1jufB1 TRP 1060 HH2 0.04 -0.03 -0.02 -0.04 7.19 7.14 1jufB1 SER 1061 H 0.07 -0.04 -0.55 -0.55 8.46 7.39 1jufB1 SER 1061 HA 0.10 0.21 0.44 -0.75 4.49 4.49 1jufB1 SER 1061 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 1jufB1 SER 1061 HB3 0.07 0.08 -0.08 -0.04 3.93 3.97 1jufB1 PHE 1062 H -0.16 0.68 0.33 -0.55 8.34 8.64 1jufB1 PHE 1062 HA -0.14 0.20 0.98 -0.75 4.62 4.91 1jufB1 PHE 1062 HB2 -1.19 0.06 0.04 -0.04 3.15 2.01 1jufB1 PHE 1062 HB3 -0.56 0.02 0.10 -0.04 3.06 2.58 1jufB1 PHE 1062 HD2 -0.24 0.10 -0.01 -0.04 7.28 7.09 1jufB1 PHE 1062 HE2 -0.36 -0.04 -0.04 -0.04 7.38 6.90 1jufB1 PHE 1062 HZ -0.20 -0.03 -0.01 -0.04 7.32 7.04 1jufB1 TYR 1063 H -0.24 0.60 0.39 -0.55 8.29 8.48 1jufB1 TYR 1063 HA 0.09 0.27 0.88 -0.75 4.56 5.05 1jufB1 TYR 1063 HB2 -0.12 0.06 0.05 -0.04 3.06 3.01 1jufB1 TYR 1063 HB3 -0.08 -0.13 -0.07 -0.04 2.98 2.65 1jufB1 TYR 1063 HD2 0.10 -0.01 -0.29 -0.04 7.15 6.92 1jufB1 TYR 1063 HE2 0.04 0.00 -0.30 -0.04 6.85 6.55 1jufB1 ILE 1064 H 0.29 0.74 0.41 -0.55 8.25 9.13 1jufB1 ILE 1064 HA 0.18 0.12 0.71 -0.75 4.18 4.44 1jufB1 ILE 1064 HB 0.25 0.05 -0.28 -0.04 1.89 1.87 1jufB1 ILE 1064 HG12 0.09 -0.05 -0.16 -0.04 1.49 1.33 1jufB1 ILE 1064 HG13 0.10 0.00 0.01 -0.04 1.21 1.28 1jufB1 ILE 1064 HG23 0.15 0.00 -0.11 -0.04 0.93 0.94 1jufB1 ILE 1064 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 1jufB1 LEU 1065 H 0.19 0.15 0.18 -0.55 8.37 8.35 1jufB1 LEU 1065 HA 0.29 0.24 1.11 -0.75 4.35 5.23 1jufB1 LEU 1065 HB2 0.29 -0.00 -0.00 -0.04 1.64 1.88 1jufB1 LEU 1065 HB3 0.18 -0.07 0.15 -0.04 1.64 1.86 1jufB1 LEU 1065 HG 0.13 0.05 -0.37 -0.04 1.64 1.41 1jufB1 LEU 1065 HD13 0.10 0.02 -0.12 -0.04 0.93 0.89 1jufB1 LEU 1065 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.74 1jufB1 ALA 1066 H 0.08 0.74 0.36 -0.55 8.40 9.04 1jufB1 ALA 1066 HA -0.02 0.34 1.06 -0.75 4.34 4.97 1jufB1 ALA 1066 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1jufB1 HIS 1067 H -0.25 0.64 0.36 -0.55 8.41 8.61 1jufB1 HIS 1067 HA -0.16 0.31 0.80 -0.75 4.63 4.82 1jufB1 HIS 1067 HB2 -0.14 0.00 -0.01 -0.04 3.26 3.07 1jufB1 HIS 1067 HB3 -0.10 -0.01 -0.30 -0.04 3.20 2.74 1jufB1 HIS 1067 HD2 -0.06 -0.02 -0.31 -0.04 6.97 6.54 1jufB1 HIS 1067 HE1 -0.01 -0.00 -0.13 -0.04 7.75 7.56 1jufB1 THR 1068 H -0.07 0.52 0.34 -0.55 8.28 8.52 1jufB1 THR 1068 HA -0.06 0.09 0.82 -0.75 4.39 4.49 1jufB1 THR 1068 HB -0.11 -0.03 -0.21 -0.04 4.32 3.93 1jufB1 THR 1068 HG23 -0.15 0.01 -0.17 -0.04 1.22 0.87 1jufB1 GLU 1069 H 0.01 0.16 0.23 -0.55 8.60 8.46 1jufB1 GLU 1069 HA 0.08 0.19 0.74 -0.75 4.29 4.54 1jufB1 GLU 1069 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1jufB1 GLU 1069 HB3 0.03 0.03 0.11 -0.04 1.99 2.13 1jufB1 GLU 1069 HG2 0.05 0.04 0.07 -0.04 2.34 2.45 1jufB1 GLU 1069 HG3 0.04 -0.03 0.12 -0.04 2.34 2.43 1jufB1 PHE 1070 H 0.15 0.60 0.31 -0.55 8.34 8.85 1jufB1 PHE 1070 HA -0.10 0.07 0.38 -0.75 4.62 4.22 1jufB1 PHE 1070 HB2 -0.47 -0.03 -0.01 -0.04 3.15 2.61 1jufB1 PHE 1070 HB3 -0.32 0.11 -0.40 -0.04 3.06 2.41 1jufB1 PHE 1070 HD2 -1.13 0.01 -0.33 -0.04 7.28 5.79 1jufB1 PHE 1070 HE2 -0.96 -0.02 -0.29 -0.04 7.38 6.07 1jufB1 PHE 1070 HZ -1.34 0.01 -0.13 -0.04 7.32 5.82 1jufB1 THR 1071 H -0.09 0.20 -0.01 -0.55 8.28 7.83 1jufB1 THR 1071 HA -0.43 0.33 0.76 -0.75 4.39 4.29 1jufB1 THR 1071 HB -0.04 -0.06 0.06 -0.04 4.32 4.24 1jufB1 THR 1071 HG23 -0.07 0.03 -0.39 -0.04 1.22 0.74 1jufB1 PRO 1072 HA 0.11 0.02 0.43 -0.51 4.44 4.49 1jufB1 PRO 1072 HB2 0.26 0.04 -0.12 -0.04 2.28 2.42 1jufB1 PRO 1072 HB3 -0.08 0.02 -0.01 -0.04 2.02 1.91 1jufB1 PRO 1072 HG2 -0.11 0.09 -0.09 -0.04 2.03 1.88 1jufB1 PRO 1072 HG3 -0.18 0.01 -0.00 -0.04 2.03 1.81 1jufB1 PRO 1072 HD2 -0.52 0.45 0.18 -0.04 3.68 3.75 1jufB1 PRO 1072 HD3 -1.71 0.07 -0.09 -0.04 3.65 1.88 1jufB1 THR 1073 H 0.28 0.23 0.19 -0.55 8.28 8.43 1jufB1 THR 1073 HA 0.08 0.13 0.83 -0.75 4.39 4.68 1jufB1 THR 1073 HB 0.07 -0.10 0.21 -0.04 4.32 4.45 1jufB1 THR 1073 HG23 0.07 0.09 -0.12 -0.04 1.22 1.22 1jufB1 GLU 1074 H 0.06 0.13 0.16 -0.55 8.60 8.41 1jufB1 GLU 1074 HA 0.07 0.15 0.54 -0.75 4.29 4.30 1jufB1 GLU 1074 HB2 0.04 0.01 0.13 -0.04 2.09 2.22 1jufB1 GLU 1074 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 1jufB1 GLU 1074 HG2 0.03 0.04 -0.20 -0.04 2.34 2.16 1jufB1 GLU 1074 HG3 0.03 0.02 0.07 -0.04 2.34 2.41 1jufB1 THR 1075 H 0.06 -0.06 -0.03 -0.55 8.28 7.71 1jufB1 THR 1075 HA 0.04 0.32 0.94 -0.75 4.39 4.94 1jufB1 THR 1075 HB 0.02 0.04 0.04 -0.04 4.32 4.37 1jufB1 THR 1075 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 1jufB1 ASP 1076 H 0.08 -0.08 -0.05 -0.55 8.40 7.80 1jufB1 ASP 1076 HA -0.02 0.08 0.51 -0.75 4.63 4.44 1jufB1 ASP 1076 HB2 0.13 -0.05 0.02 -0.04 2.71 2.77 1jufB1 ASP 1076 HB3 -0.24 0.06 0.01 -0.04 2.70 2.48 1jufB1 THR 1077 H -0.12 0.08 0.26 -0.55 8.28 7.95 1jufB1 THR 1077 HA 0.16 0.26 0.91 -0.75 4.39 4.97 1jufB1 THR 1077 HB 0.22 0.06 0.04 -0.04 4.32 4.60 1jufB1 THR 1077 HG23 0.01 0.05 -0.06 -0.04 1.22 1.18 1jufB1 TYR 1078 H 0.45 0.29 0.25 -0.55 8.29 8.73 1jufB1 TYR 1078 HA 0.11 0.43 1.08 -0.75 4.56 5.42 1jufB1 TYR 1078 HB2 0.29 -0.06 0.05 -0.04 3.06 3.30 1jufB1 TYR 1078 HB3 -0.05 0.06 0.01 -0.04 2.98 2.96 1jufB1 TYR 1078 HD2 0.25 0.06 -0.14 -0.04 7.15 7.28 1jufB1 TYR 1078 HE2 0.19 -0.02 -0.13 -0.04 6.85 6.86 1jufB1 ALA 1079 H 0.07 0.53 0.35 -0.55 8.40 8.81 1jufB1 ALA 1079 HA 0.01 0.16 0.79 -0.75 4.34 4.55 1jufB1 ALA 1079 HB3 -0.55 -0.01 -0.23 -0.04 1.41 0.59 1jufB1 CYS 1080 H -0.08 0.70 0.34 -0.55 8.50 8.91 1jufB1 CYS 1080 HA -0.06 0.25 1.09 -0.75 4.58 5.11 1jufB1 CYS 1080 HB2 -0.03 -0.02 -0.07 -0.04 2.97 2.82 1jufB1 CYS 1080 HB3 -0.01 -0.04 0.08 -0.04 2.97 2.96 1jufB1 ARG 1081 H -0.06 0.86 0.29 -0.55 8.46 9.00 1jufB1 ARG 1081 HA -0.06 0.31 1.08 -0.75 4.34 4.92 1jufB1 ARG 1081 HB2 -0.07 -0.06 -0.20 -0.04 1.90 1.54 1jufB1 ARG 1081 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 1jufB1 ARG 1081 HG2 -0.03 0.00 -0.36 -0.04 1.67 1.24 1jufB1 ARG 1081 HG3 -0.04 0.03 -0.31 -0.04 1.67 1.32 1jufB1 ARG 1081 HD2 -0.02 0.02 -0.17 -0.04 3.22 3.01 1jufB1 ARG 1081 HD3 -0.03 -0.02 -0.18 -0.04 3.22 2.94 1jufB1 VAL 1082 H -0.04 0.76 0.31 -0.55 8.24 8.73 1jufB1 VAL 1082 HA -0.06 0.31 1.16 -0.75 4.13 4.78 1jufB1 VAL 1082 HB -0.04 -0.01 0.11 -0.04 2.12 2.13 1jufB1 VAL 1082 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.62 1jufB1 VAL 1082 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.62 1jufB1 LYS 1083 H -0.05 0.78 0.35 -0.55 8.42 8.95 1jufB1 LYS 1083 HA 0.01 0.15 0.89 -0.75 4.32 4.62 1jufB1 LYS 1083 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1jufB1 LYS 1083 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1jufB1 LYS 1083 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.30 1jufB1 LYS 1083 HG3 0.00 -0.01 -0.29 -0.04 1.46 1.12 1jufB1 LYS 1083 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.52 1jufB1 LYS 1083 HD3 0.00 0.02 -0.14 -0.04 1.68 1.53 1jufB1 LYS 1083 HE2 0.03 -0.34 0.07 -0.04 2.99 2.71 1jufB1 LYS 1083 HE3 0.02 -0.01 -0.35 -0.04 2.99 2.61 1jufB1 HIS 1084 H 0.07 0.35 0.13 -0.55 8.41 8.41 1jufB1 HIS 1084 HA -0.01 0.16 0.78 -0.75 4.63 4.81 1jufB1 HIS 1084 HB2 -0.13 0.03 -0.15 -0.04 3.26 2.97 1jufB1 HIS 1084 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 1jufB1 HIS 1084 HD2 -0.07 0.15 0.06 -0.04 6.97 7.06 1jufB1 HIS 1084 HE1 0.17 0.29 -0.06 -0.04 7.75 8.11 1jufB1 ASP 1085 H -0.66 0.24 0.12 -0.55 8.40 7.56 1jufB1 ASP 1085 HA -0.09 0.13 0.27 -0.75 4.63 4.19 1jufB1 ASP 1085 HB2 -0.27 0.04 0.09 -0.04 2.71 2.53 1jufB1 ASP 1085 HB3 -0.09 0.02 0.06 -0.04 2.70 2.65 1jufB1 SER 1086 H 0.22 0.05 -0.47 -0.55 8.46 7.71 1jufB1 SER 1086 HA 0.09 0.12 0.47 -0.75 4.49 4.41 1jufB1 SER 1086 HB2 0.16 -0.01 -0.20 -0.04 3.95 3.86 1jufB1 SER 1086 HB3 0.33 0.03 -0.13 -0.04 3.93 4.11 1jufB1 MET 1087 H 0.08 0.53 -0.33 -0.55 8.47 8.20 1jufB1 MET 1087 HA 0.05 0.11 0.93 -0.75 4.52 4.87 1jufB1 MET 1087 HB2 0.06 -0.02 0.05 -0.04 2.15 2.20 1jufB1 MET 1087 HB3 0.04 0.11 0.02 -0.04 2.03 2.15 1jufB1 MET 1087 HG2 0.06 0.04 -0.09 -0.04 2.63 2.60 1jufB1 MET 1087 HG3 0.12 -0.13 -0.27 -0.04 2.56 2.24 1jufB1 MET 1087 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1jufB1 ALA 1088 H 0.03 0.12 0.12 -0.55 8.40 8.12 1jufB1 ALA 1088 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1jufB1 ALA 1088 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1jufB1 GLU 1089 H 0.02 0.07 -0.09 -0.55 8.60 8.06 1jufB1 GLU 1089 HA 0.01 0.24 0.91 -0.75 4.29 4.69 1jufB1 GLU 1089 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 1jufB1 GLU 1089 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1jufB1 GLU 1089 HG2 0.01 0.09 -0.16 -0.04 2.34 2.24 1jufB1 GLU 1089 HG3 0.01 -0.15 -0.32 -0.04 2.34 1.84 1jufB1 PRO 1090 HA 0.00 0.20 0.60 -0.51 4.44 4.73 1jufB1 PRO 1090 HB2 -0.01 -0.05 -0.08 -0.04 2.28 2.10 1jufB1 PRO 1090 HB3 -0.01 0.02 -0.15 -0.04 2.02 1.84 1jufB1 PRO 1090 HG2 -0.00 0.01 0.00 -0.04 2.03 1.99 1jufB1 PRO 1090 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1jufB1 PRO 1090 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 1jufB1 PRO 1090 HD3 0.00 0.19 0.20 -0.04 3.65 4.00 1jufB1 LYS 1091 H -0.01 0.63 0.39 -0.55 8.42 8.87 1jufB1 LYS 1091 HA 0.01 0.17 1.02 -0.75 4.32 4.76 1jufB1 LYS 1091 HB2 0.01 0.06 0.03 -0.04 1.87 1.94 1jufB1 LYS 1091 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1jufB1 LYS 1091 HG2 0.01 -0.03 -0.26 -0.04 1.46 1.14 1jufB1 LYS 1091 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1jufB1 LYS 1091 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1jufB1 LYS 1091 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1jufB1 LYS 1091 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1jufB1 LYS 1091 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1jufB1 THR 1092 H -0.00 0.21 0.13 -0.55 8.28 8.07 1jufB1 THR 1092 HA -0.07 0.36 1.12 -0.75 4.39 5.05 1jufB1 THR 1092 HB -0.04 -0.01 0.07 -0.04 4.32 4.29 1jufB1 THR 1092 HG23 -0.33 -0.02 -0.32 -0.04 1.22 0.52 1jufB1 VAL 1093 H -0.07 0.70 0.32 -0.55 8.24 8.65 1jufB1 VAL 1093 HA 0.05 0.14 0.92 -0.75 4.13 4.49 1jufB1 VAL 1093 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 1jufB1 VAL 1093 HG13 0.10 0.03 -0.10 -0.04 0.97 0.96 1jufB1 VAL 1093 HG23 0.03 0.01 -0.18 -0.04 0.95 0.78 1jufB1 TYR 1094 H 0.23 0.16 0.15 -0.55 8.29 8.28 1jufB1 TYR 1094 HA 0.13 0.10 0.85 -0.75 4.56 4.88 1jufB1 TYR 1094 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 1jufB1 TYR 1094 HB3 0.09 0.13 0.02 -0.04 2.98 3.17 1jufB1 TYR 1094 HD2 0.06 0.05 -0.03 -0.04 7.15 7.19 1jufB1 TYR 1094 HE2 0.02 -0.02 -0.13 -0.04 6.85 6.68 1jufB1 TRP 1095 H 0.46 0.68 0.32 -0.55 7.97 8.88 1jufB1 TRP 1095 HA 0.10 0.12 0.51 -0.75 4.62 4.60 1jufB1 TRP 1095 HB2 0.05 -0.00 -0.09 -0.04 3.23 3.15 1jufB1 TRP 1095 HB3 0.21 -0.05 0.10 -0.04 3.23 3.45 1jufB1 TRP 1095 HD1 0.07 0.17 -0.32 -0.04 7.22 7.10 1jufB1 TRP 1095 HE1 0.12 -0.10 -0.01 -0.04 10.20 10.17 1jufB1 TRP 1095 HE3 0.38 -0.02 -0.09 -0.04 7.59 7.82 1jufB1 TRP 1095 HZ2 0.17 0.08 0.01 -0.04 7.44 7.66 1jufB1 TRP 1095 HZ3 0.27 0.01 -0.06 -0.04 7.13 7.31 1jufB1 TRP 1095 HH2 0.12 0.01 -0.05 -0.04 7.19 7.23 1jufB1 ASP 1096 H -0.23 0.30 0.21 -0.55 8.40 8.13 1jufB1 ASP 1096 HA -0.36 0.16 0.82 -0.75 4.63 4.49 1jufB1 ASP 1096 HB2 -0.07 0.12 -0.00 -0.04 2.71 2.71 1jufB1 ASP 1096 HB3 -0.12 -0.01 0.17 -0.04 2.70 2.71 1jufB1 ARG 1097 H -0.71 0.23 0.11 -0.55 8.46 7.54 1jufB1 ARG 1097 HA -0.84 0.09 0.41 -0.75 4.34 3.25 1jufB1 ARG 1097 HB2 -0.15 0.06 0.12 -0.04 1.90 1.89 1jufB1 ARG 1097 HB3 -0.78 0.02 0.09 -0.04 1.80 1.08 1jufB1 ARG 1097 HG2 -0.25 -0.05 0.07 -0.04 1.67 1.40 1jufB1 ARG 1097 HG3 -0.14 0.04 -0.19 -0.04 1.67 1.35 1jufB1 ARG 1097 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 1jufB1 ARG 1097 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1jufB1 ASP 1098 H -0.22 0.01 -0.37 -0.55 8.40 7.28 1jufB1 ASP 1098 HA -0.04 0.20 0.63 -0.75 4.63 4.66 1jufB1 ASP 1098 HB2 -0.07 -0.02 -0.02 -0.04 2.71 2.56 1jufB1 ASP 1098 HB3 -0.04 0.04 0.13 -0.04 2.70 2.79 1jufB1 MET 1099 H -0.09 0.37 -0.38 -0.55 8.47 7.83 1jufB1 MET 1099 HA 0.01 0.25 0.74 -0.75 4.52 4.77 1jufB1 MET 1099 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 1jufB1 MET 1099 HB3 0.03 0.02 0.08 -0.04 2.03 2.11 1jufB1 MET 1099 HG2 -0.01 0.18 -0.31 -0.04 2.63 2.44 1jufB1 MET 1099 HG3 -0.04 -0.14 -0.27 -0.04 2.56 2.07 1jufB1 MET 1099 HE3 0.02 -0.00 0.04 -0.04 2.10 2.12