============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 -3.634 -24.802 40.031 -99.200 -91.000 HIS 7 0.900 11.007 -12.451 40.124 -99.200 -91.000 TRP 40 1.040 15.904 8.557 12.126 -99.200 -91.000 TRP6 40 1.020 15.237 10.722 12.796 -99.200 -91.000 HIS 41 0.900 15.904 6.262 20.109 -99.200 -91.000 PHE 74 1.000 1.521 -2.269 28.176 -99.200 -91.000 TYR 78 0.840 10.583 -4.444 22.638 -99.200 -91.000 PHE 82 1.000 21.357 -4.148 27.460 -99.200 -91.000 HIS 91 0.900 7.799 -1.664 30.996 -99.200 -91.000 TRP 93 1.040 1.554 3.170 28.581 -99.200 -91.000 TRP6 93 1.020 3.496 2.415 29.691 -99.200 -91.000 PHE 107 1.000 18.916 19.800 19.302 -99.200 -91.000 PHE 116 1.000 5.149 14.968 15.815 -99.200 -91.000 PHE 122 1.000 8.286 3.488 10.878 -99.200 -91.000 TYR 126 0.840 10.925 -2.256 9.143 -99.200 -91.000 TYR 134 0.840 12.257 -6.908 15.429 -99.200 -91.000 PHE 139 1.000 5.249 -2.337 20.753 -99.200 -91.000 TYR 140 0.840 3.872 4.899 12.428 -99.200 -91.000 PHE 149 1.000 -4.309 8.824 12.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjyA1 GLU 2 HA 0.02 -0.03 0.16 -0.75 4.29 3.69 1sjyA1 GLU 2 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1sjyA1 GLU 2 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 1sjyA1 GLU 2 HG2 0.02 -0.01 0.04 -0.04 2.34 2.34 1sjyA1 GLU 2 HG3 0.03 0.06 0.14 -0.04 2.34 2.52 1sjyA1 HIS 3 H -0.09 0.19 0.08 -0.55 8.41 8.05 1sjyA1 HIS 3 HA 0.01 0.13 0.52 -0.75 4.63 4.54 1sjyA1 HIS 3 HB2 0.00 -0.03 0.13 -0.04 3.26 3.33 1sjyA1 HIS 3 HB3 0.00 0.01 0.08 -0.04 3.20 3.24 1sjyA1 HIS 3 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 1sjyA1 HIS 3 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 1sjyA1 ASP 4 H 0.21 0.03 -0.49 -0.55 8.40 7.60 1sjyA1 ASP 4 HA 0.03 0.01 0.51 -0.75 4.63 4.42 1sjyA1 ASP 4 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 1sjyA1 ASP 4 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 1sjyA1 GLU 5 H 0.00 0.05 0.17 -0.55 8.60 8.28 1sjyA1 GLU 5 HA 0.02 0.10 0.39 -0.75 4.29 4.05 1sjyA1 GLU 5 HB2 0.00 -0.05 0.09 -0.04 2.09 2.09 1sjyA1 GLU 5 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1sjyA1 GLU 5 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1sjyA1 GLU 5 HG3 -0.01 0.01 0.12 -0.04 2.34 2.41 1sjyA1 ARG 6 H 0.03 0.31 0.23 -0.55 8.46 8.48 1sjyA1 ARG 6 HA 0.02 0.05 0.57 -0.75 4.34 4.23 1sjyA1 ARG 6 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 1sjyA1 ARG 6 HB3 0.03 0.10 -0.21 -0.04 1.80 1.67 1sjyA1 ARG 6 HG2 0.05 0.09 -0.30 -0.04 1.67 1.46 1sjyA1 ARG 6 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1sjyA1 ARG 6 HD2 0.04 -0.11 0.09 -0.04 3.22 3.20 1sjyA1 ARG 6 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1sjyA1 THR 7 H 0.03 0.12 0.12 -0.55 8.28 7.99 1sjyA1 THR 7 HA 0.05 0.15 0.81 -0.75 4.39 4.64 1sjyA1 THR 7 HB 0.04 0.04 0.12 -0.04 4.32 4.48 1sjyA1 THR 7 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 1sjyA1 HIS 8 H 0.14 0.11 0.16 -0.55 8.41 8.27 1sjyA1 HIS 8 HA 0.01 0.12 0.63 -0.75 4.63 4.65 1sjyA1 HIS 8 HB2 0.01 0.02 0.05 -0.04 3.26 3.31 1sjyA1 HIS 8 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1sjyA1 HIS 8 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.81 1sjyA1 HIS 8 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 1sjyA1 VAL 9 H -0.34 0.20 0.05 -0.55 8.24 7.60 1sjyA1 VAL 9 HA -0.13 0.21 0.85 -0.75 4.13 4.31 1sjyA1 VAL 9 HB -0.11 -0.04 0.14 -0.04 2.12 2.07 1sjyA1 VAL 9 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.82 1sjyA1 VAL 9 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 1sjyA1 PRO 10 HA -0.19 0.01 0.43 -0.51 4.44 4.18 1sjyA1 PRO 10 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 1sjyA1 PRO 10 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 1sjyA1 PRO 10 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 1sjyA1 PRO 10 HG3 0.13 0.01 -0.04 -0.04 2.03 2.09 1sjyA1 PRO 10 HD2 -0.06 0.09 0.16 -0.04 3.68 3.84 1sjyA1 PRO 10 HD3 -0.10 0.35 -0.07 -0.04 3.65 3.79 1sjyA1 VAL 11 H -0.01 0.19 0.14 -0.55 8.24 8.01 1sjyA1 VAL 11 HA -0.00 0.09 0.84 -0.75 4.13 4.31 1sjyA1 VAL 11 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1sjyA1 VAL 11 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1sjyA1 VAL 11 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.83 1sjyA1 GLU 12 H 0.03 0.14 0.17 -0.55 8.60 8.39 1sjyA1 GLU 12 HA 0.04 0.09 0.50 -0.75 4.29 4.16 1sjyA1 GLU 12 HB2 0.05 0.00 0.15 -0.04 2.09 2.25 1sjyA1 GLU 12 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1sjyA1 GLU 12 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1sjyA1 GLU 12 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1sjyA1 LEU 13 H 0.06 0.47 0.17 -0.55 8.37 8.52 1sjyA1 LEU 13 HA 0.05 0.23 1.06 -0.75 4.35 4.93 1sjyA1 LEU 13 HB2 0.13 -0.00 0.06 -0.04 1.64 1.79 1sjyA1 LEU 13 HB3 0.09 -0.00 -0.03 -0.04 1.64 1.66 1sjyA1 LEU 13 HG 0.07 -0.08 -0.24 -0.04 1.64 1.35 1sjyA1 LEU 13 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1sjyA1 LEU 13 HD23 0.02 0.05 -0.03 -0.04 0.89 0.88 1sjyA1 ARG 14 H 0.06 0.30 0.24 -0.55 8.46 8.50 1sjyA1 ARG 14 HA 0.11 0.21 1.00 -0.75 4.34 4.91 1sjyA1 ARG 14 HB2 0.06 0.00 0.10 -0.04 1.90 2.02 1sjyA1 ARG 14 HB3 0.12 0.00 0.06 -0.04 1.80 1.94 1sjyA1 ARG 14 HG2 0.22 0.02 0.06 -0.04 1.67 1.93 1sjyA1 ARG 14 HG3 0.10 0.00 -0.40 -0.04 1.67 1.32 1sjyA1 ARG 14 HD2 0.07 0.00 -0.05 -0.04 3.22 3.20 1sjyA1 ARG 14 HD3 0.10 0.00 -0.02 -0.04 3.22 3.27 1sjyA1 ALA 15 H 0.15 0.69 0.37 -0.55 8.40 9.07 1sjyA1 ALA 15 HA 0.06 0.22 0.96 -0.75 4.34 4.83 1sjyA1 ALA 15 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.27 1sjyA1 ALA 16 H 0.07 0.65 0.31 -0.55 8.40 8.88 1sjyA1 ALA 16 HA 0.26 0.19 1.03 -0.75 4.34 5.06 1sjyA1 ALA 16 HB3 0.13 -0.02 -0.05 -0.04 1.41 1.43 1sjyA1 GLY 17 H 0.23 0.67 0.41 -0.55 8.43 9.18 1sjyA1 GLY 17 HA2 0.09 0.17 0.90 -0.51 4.01 4.66 1sjyA1 GLY 17 HA3 0.08 0.05 0.42 -0.51 4.01 4.06 1sjyA1 VAL 18 H 0.07 0.58 0.29 -0.55 8.24 8.63 1sjyA1 VAL 18 HA 0.12 0.15 1.19 -0.75 4.13 4.83 1sjyA1 VAL 18 HB 0.08 0.03 -0.20 -0.04 2.12 1.99 1sjyA1 VAL 18 HG13 0.09 -0.02 -0.37 -0.04 0.97 0.63 1sjyA1 VAL 18 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 1sjyA1 VAL 19 H 0.05 0.72 0.29 -0.55 8.24 8.74 1sjyA1 VAL 19 HA -0.02 0.14 0.85 -0.75 4.13 4.35 1sjyA1 VAL 19 HB 0.04 -0.01 0.17 -0.04 2.12 2.27 1sjyA1 VAL 19 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1sjyA1 VAL 19 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.77 1sjyA1 LEU 20 H -0.02 0.26 0.02 -0.55 8.37 8.08 1sjyA1 LEU 20 HA 0.07 0.31 0.83 -0.75 4.35 4.81 1sjyA1 LEU 20 HB2 0.02 -0.02 -0.11 -0.04 1.64 1.49 1sjyA1 LEU 20 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 1sjyA1 LEU 20 HG 0.05 -0.01 -0.20 -0.04 1.64 1.44 1sjyA1 LEU 20 HD13 0.27 0.02 -0.41 -0.04 0.93 0.78 1sjyA1 LEU 20 HD23 0.08 0.07 -0.51 -0.04 0.89 0.49 1sjyA1 LEU 21 H 0.10 0.46 0.30 -0.55 8.37 8.68 1sjyA1 LEU 21 HA 0.11 0.39 1.05 -0.75 4.35 5.14 1sjyA1 LEU 21 HB2 0.14 0.03 0.08 -0.04 1.64 1.85 1sjyA1 LEU 21 HB3 0.02 -0.04 0.00 -0.04 1.64 1.58 1sjyA1 LEU 21 HG 0.10 -0.02 -0.17 -0.04 1.64 1.52 1sjyA1 LEU 21 HD13 0.19 -0.00 -0.16 -0.04 0.93 0.92 1sjyA1 LEU 21 HD23 0.02 0.02 -0.36 -0.04 0.89 0.53 1sjyA1 ASN 22 H -0.00 0.26 0.19 -0.55 8.53 8.43 1sjyA1 ASN 22 HA -0.03 0.25 0.74 -0.75 4.76 4.97 1sjyA1 ASN 22 HB2 -0.31 -0.04 0.20 -0.04 2.88 2.69 1sjyA1 ASN 22 HB3 -0.74 0.09 0.05 -0.04 2.79 2.15 1sjyA1 ASN 22 HD21 -0.28 -0.02 -0.04 -0.04 7.03 6.66 1sjyA1 ASN 22 HD22 -0.79 0.10 -0.01 -0.04 7.74 7.00 1sjyA1 GLU 23 H -0.06 0.16 0.16 -0.55 8.60 8.31 1sjyA1 GLU 23 HA 0.16 0.20 0.39 -0.75 4.29 4.29 1sjyA1 GLU 23 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1sjyA1 GLU 23 HB3 0.06 0.06 0.10 -0.04 1.99 2.16 1sjyA1 GLU 23 HG2 -0.00 -0.04 0.11 -0.04 2.34 2.36 1sjyA1 GLU 23 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1sjyA1 ARG 24 H -0.10 -0.06 -0.31 -0.55 8.46 7.44 1sjyA1 ARG 24 HA 0.04 0.28 0.77 -0.75 4.34 4.66 1sjyA1 ARG 24 HB2 -0.11 -0.12 0.01 -0.04 1.90 1.64 1sjyA1 ARG 24 HB3 -0.07 0.02 0.11 -0.04 1.80 1.82 1sjyA1 ARG 24 HG2 -0.01 0.10 -0.05 -0.04 1.67 1.68 1sjyA1 ARG 24 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 1sjyA1 ARG 24 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1sjyA1 ARG 24 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 1sjyA1 GLY 25 H -0.36 0.38 -0.27 -0.55 8.43 7.64 1sjyA1 GLY 25 HA2 -0.91 0.12 0.25 -0.51 4.01 2.96 1sjyA1 GLY 25 HA3 -1.23 0.17 0.60 -0.51 4.01 3.04 1sjyA1 ASP 26 H -0.16 -0.12 -0.17 -0.55 8.40 7.40 1sjyA1 ASP 26 HA 0.03 0.09 0.54 -0.75 4.63 4.54 1sjyA1 ASP 26 HB2 -0.01 -0.08 -0.07 -0.04 2.71 2.50 1sjyA1 ASP 26 HB3 0.10 0.05 -0.27 -0.04 2.70 2.54 1sjyA1 ILE 27 H -0.05 0.54 0.30 -0.55 8.25 8.50 1sjyA1 ILE 27 HA -0.09 0.36 0.99 -0.75 4.18 4.68 1sjyA1 ILE 27 HB -1.32 0.03 -0.04 -0.04 1.89 0.51 1sjyA1 ILE 27 HG12 -0.27 0.11 -0.30 -0.04 1.49 0.99 1sjyA1 ILE 27 HG13 -0.30 -0.00 0.04 -0.04 1.21 0.90 1sjyA1 ILE 27 HG23 -0.47 0.01 -0.01 -0.04 0.93 0.41 1sjyA1 ILE 27 HD13 -0.61 -0.02 -0.05 -0.04 0.88 0.15 1sjyA1 LEU 28 H -0.12 0.49 0.29 -0.55 8.37 8.48 1sjyA1 LEU 28 HA -0.52 0.12 0.64 -0.75 4.35 3.84 1sjyA1 LEU 28 HB2 -0.81 -0.02 0.01 -0.04 1.64 0.78 1sjyA1 LEU 28 HB3 -0.21 -0.05 0.21 -0.04 1.64 1.55 1sjyA1 LEU 28 HG -0.21 0.02 -0.24 -0.04 1.64 1.17 1sjyA1 LEU 28 HD13 -0.63 0.02 -0.17 -0.04 0.93 0.11 1sjyA1 LEU 28 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1sjyA1 LEU 29 H -0.10 0.69 0.41 -0.55 8.37 8.83 1sjyA1 LEU 29 HA 0.05 0.22 1.00 -0.75 4.35 4.86 1sjyA1 LEU 29 HB2 0.09 -0.00 -0.00 -0.04 1.64 1.68 1sjyA1 LEU 29 HB3 0.38 -0.00 -0.00 -0.04 1.64 1.98 1sjyA1 LEU 29 HG -0.05 -0.01 -0.50 -0.04 1.64 1.05 1sjyA1 LEU 29 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.80 1sjyA1 LEU 29 HD23 0.11 0.02 -0.22 -0.04 0.89 0.75 1sjyA1 VAL 30 H -0.01 0.85 0.39 -0.55 8.24 8.92 1sjyA1 VAL 30 HA -0.03 0.17 1.09 -0.75 4.13 4.60 1sjyA1 VAL 30 HB -0.44 0.01 -0.01 -0.04 2.12 1.64 1sjyA1 VAL 30 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 1sjyA1 VAL 30 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 1sjyA1 GLN 31 H -0.39 0.73 0.37 -0.55 8.47 8.63 1sjyA1 GLN 31 HA -0.90 0.27 1.05 -0.75 4.36 4.02 1sjyA1 GLN 31 HB2 -3.34 -0.06 -0.11 -0.04 2.15 -1.40 1sjyA1 GLN 31 HB3 -0.86 -0.12 0.06 -0.04 2.02 1.07 1sjyA1 GLN 31 HG2 -0.58 0.28 -0.15 -0.04 2.40 1.91 1sjyA1 GLN 31 HG3 -1.27 0.15 -0.22 -0.04 2.39 1.01 1sjyA1 GLN 31 HE21 0.03 -0.09 -0.03 -0.04 6.97 6.83 1sjyA1 GLN 31 HE22 -0.28 0.48 -0.01 -0.04 7.69 7.84 1sjyA1 GLU 32 H -0.34 0.64 0.23 -0.55 8.60 8.58 1sjyA1 GLU 32 HA -0.05 0.34 0.63 -0.75 4.29 4.45 1sjyA1 GLU 32 HB2 -0.08 -0.15 0.12 -0.04 2.09 1.93 1sjyA1 GLU 32 HB3 -0.02 0.06 0.13 -0.04 1.99 2.11 1sjyA1 GLU 32 HG2 0.14 0.00 0.04 -0.04 2.34 2.49 1sjyA1 GLU 32 HG3 0.03 0.21 0.11 -0.04 2.34 2.65 1sjyA1 LYS 33 H -0.04 0.27 -0.01 -0.55 8.42 8.09 1sjyA1 LYS 33 HA -0.08 0.05 0.72 -0.75 4.32 4.26 1sjyA1 LYS 33 HB2 -0.03 -0.03 -0.38 -0.04 1.87 1.40 1sjyA1 LYS 33 HB3 -0.02 0.14 -0.00 -0.04 1.79 1.86 1sjyA1 LYS 33 HG2 -0.03 -0.02 -0.10 -0.04 1.46 1.27 1sjyA1 LYS 33 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1sjyA1 LYS 33 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1sjyA1 LYS 33 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 1sjyA1 LYS 33 HE2 -0.03 -0.08 -0.04 -0.04 2.99 2.79 1sjyA1 LYS 33 HE3 0.00 0.00 -0.38 -0.04 2.99 2.57 1sjyA1 GLY 34 H -0.08 0.07 0.08 -0.55 8.43 7.96 1sjyA1 GLY 34 HA2 -0.04 0.11 0.25 -0.51 4.01 3.83 1sjyA1 GLY 34 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 1sjyA1 ILE 35 H -0.01 0.23 0.04 -0.55 8.25 7.96 1sjyA1 ILE 35 HA -0.01 0.23 0.71 -0.75 4.18 4.36 1sjyA1 ILE 35 HB -0.00 0.01 0.09 -0.04 1.89 1.95 1sjyA1 ILE 35 HG12 -0.01 0.01 -0.63 -0.04 1.49 0.81 1sjyA1 ILE 35 HG13 0.00 0.02 -0.15 -0.04 1.21 1.04 1sjyA1 ILE 35 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 1sjyA1 ILE 35 HD13 -0.00 0.05 -0.06 -0.04 0.88 0.83 1sjyA1 GLU 40 HA -0.00 -0.03 0.15 -0.75 4.29 3.65 1sjyA1 GLU 40 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1sjyA1 GLU 40 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1sjyA1 GLU 40 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 1sjyA1 GLU 40 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1sjyA1 LYS 41 H -0.00 0.21 0.27 -0.55 8.42 8.35 1sjyA1 LYS 41 HA 0.01 0.10 0.81 -0.75 4.32 4.48 1sjyA1 LYS 41 HB2 0.00 0.06 -0.05 -0.04 1.87 1.84 1sjyA1 LYS 41 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1sjyA1 LYS 41 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1sjyA1 LYS 41 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 1sjyA1 LYS 41 HD2 -0.00 0.02 0.88 -0.04 1.69 2.55 1sjyA1 LYS 41 HD3 -0.00 -0.09 0.31 -0.04 1.68 1.86 1sjyA1 LYS 41 HE2 -0.00 0.06 -0.24 -0.04 2.99 2.76 1sjyA1 LYS 41 HE3 -0.00 0.01 -2.57 -0.04 2.99 0.38 1sjyA1 ALA 42 H 0.02 0.11 0.14 -0.55 8.40 8.12 1sjyA1 ALA 42 HA -0.02 0.04 0.52 -0.75 4.34 4.13 1sjyA1 ALA 42 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1sjyA1 GLY 43 H -0.10 0.04 0.14 -0.55 8.43 7.96 1sjyA1 GLY 43 HA2 -0.06 0.10 0.23 -0.51 4.01 3.77 1sjyA1 GLY 43 HA3 -0.15 0.19 0.22 -0.51 4.01 3.76 1sjyA1 LEU 44 H -0.05 0.07 0.15 -0.55 8.37 7.99 1sjyA1 LEU 44 HA 0.05 0.22 0.66 -0.75 4.35 4.53 1sjyA1 LEU 44 HB2 0.06 -0.09 0.05 -0.04 1.64 1.62 1sjyA1 LEU 44 HB3 0.11 -0.01 0.02 -0.04 1.64 1.72 1sjyA1 LEU 44 HG 0.02 -0.05 0.03 -0.04 1.64 1.61 1sjyA1 LEU 44 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1sjyA1 LEU 44 HD23 0.05 0.02 -0.09 -0.04 0.89 0.84 1sjyA1 TRP 45 H 0.33 0.66 0.42 -0.55 7.97 8.84 1sjyA1 TRP 45 HA -0.09 0.37 1.10 -0.75 4.62 5.25 1sjyA1 TRP 45 HB2 0.01 -0.03 0.08 -0.04 3.23 3.24 1sjyA1 TRP 45 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.12 1sjyA1 TRP 45 HD1 -0.01 0.11 0.03 -0.04 7.22 7.31 1sjyA1 TRP 45 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 1sjyA1 TRP 45 HE3 -0.07 -0.04 -0.48 -0.04 7.59 6.95 1sjyA1 TRP 45 HZ2 -0.00 -0.00 -0.11 -0.04 7.44 7.28 1sjyA1 TRP 45 HZ3 -0.04 0.03 -0.25 -0.04 7.13 6.82 1sjyA1 TRP 45 HH2 0.00 -0.01 -0.21 -0.04 7.19 6.93 1sjyA1 HIS 46 H -0.12 0.74 0.44 -0.55 8.41 8.91 1sjyA1 HIS 46 HA 0.18 0.00 0.69 -0.75 4.63 4.75 1sjyA1 HIS 46 HB2 0.10 -0.07 0.13 -0.04 3.26 3.38 1sjyA1 HIS 46 HB3 0.10 -0.04 -0.12 -0.04 3.20 3.10 1sjyA1 HIS 46 HD2 0.01 -0.03 -0.15 -0.04 6.97 6.75 1sjyA1 HIS 46 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 1sjyA1 ILE 47 H 0.25 0.03 0.13 -0.55 8.25 8.10 1sjyA1 ILE 47 HA 0.09 0.21 0.70 -0.75 4.18 4.43 1sjyA1 ILE 47 HB 0.06 0.41 0.21 -0.04 1.89 2.53 1sjyA1 ILE 47 HG12 0.14 -0.14 -0.02 -0.04 1.49 1.43 1sjyA1 ILE 47 HG13 0.12 0.05 -0.44 -0.04 1.21 0.90 1sjyA1 ILE 47 HG23 0.09 -0.04 0.02 -0.04 0.93 0.96 1sjyA1 ILE 47 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 1sjyA1 PRO 48 HA 0.10 0.07 0.48 -0.51 4.44 4.57 1sjyA1 PRO 48 HB2 0.02 -0.07 0.12 -0.04 2.28 2.32 1sjyA1 PRO 48 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1sjyA1 PRO 48 HG2 -0.04 -0.00 0.04 -0.04 2.03 1.99 1sjyA1 PRO 48 HG3 -0.02 0.03 -0.07 -0.04 2.03 1.93 1sjyA1 PRO 48 HD2 0.02 0.26 0.38 -0.04 3.68 4.30 1sjyA1 PRO 48 HD3 0.01 0.31 0.34 -0.04 3.65 4.27 1sjyA1 SER 49 H 0.10 0.32 0.23 -0.55 8.46 8.56 1sjyA1 SER 49 HA 0.05 0.22 0.69 -0.75 4.49 4.70 1sjyA1 SER 49 HB2 0.07 0.02 -0.38 -0.04 3.95 3.62 1sjyA1 SER 49 HB3 0.04 0.02 -0.20 -0.04 3.93 3.75 1sjyA1 GLY 50 H 0.03 0.51 0.28 -0.55 8.43 8.72 1sjyA1 GLY 50 HA2 0.01 0.10 0.56 -0.51 4.01 4.17 1sjyA1 GLY 50 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1sjyA1 ALA 51 H 0.00 0.13 0.15 -0.55 8.40 8.14 1sjyA1 ALA 51 HA 0.02 0.14 0.63 -0.75 4.34 4.38 1sjyA1 ALA 51 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1sjyA1 VAL 52 H 0.02 0.74 0.36 -0.55 8.24 8.81 1sjyA1 VAL 52 HA -0.02 0.03 0.64 -0.75 4.13 4.04 1sjyA1 VAL 52 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1sjyA1 VAL 52 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.73 1sjyA1 VAL 52 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.61 1sjyA1 GLU 53 H -0.02 0.10 0.07 -0.55 8.60 8.20 1sjyA1 GLU 53 HA -0.00 0.06 0.41 -0.75 4.29 4.00 1sjyA1 GLU 53 HB2 -0.02 -0.06 0.00 -0.04 2.09 1.98 1sjyA1 GLU 53 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1sjyA1 GLU 53 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 1sjyA1 GLU 53 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1sjyA1 ASP 54 H 0.00 0.10 0.17 -0.55 8.40 8.13 1sjyA1 ASP 54 HA 0.01 0.07 0.45 -0.75 4.63 4.41 1sjyA1 ASP 54 HB2 0.01 0.03 0.19 -0.04 2.71 2.90 1sjyA1 ASP 54 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 1sjyA1 GLY 55 H 0.01 0.16 0.17 -0.55 8.43 8.23 1sjyA1 GLY 55 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1sjyA1 GLY 55 HA3 -0.00 0.12 0.58 -0.51 4.01 4.21 1sjyA1 GLU 56 H -0.01 0.47 -0.47 -0.55 8.60 8.05 1sjyA1 GLU 56 HA -0.02 0.12 0.65 -0.75 4.29 4.29 1sjyA1 GLU 56 HB2 -0.04 -0.05 0.03 -0.04 2.09 1.99 1sjyA1 GLU 56 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1sjyA1 GLU 56 HG2 -0.02 0.10 0.04 -0.04 2.34 2.41 1sjyA1 GLU 56 HG3 -0.04 -0.01 -0.26 -0.04 2.34 2.00 1sjyA1 ASN 57 H -0.04 0.11 0.14 -0.55 8.53 8.19 1sjyA1 ASN 57 HA -0.04 0.18 0.44 -0.75 4.76 4.60 1sjyA1 ASN 57 HB2 -0.04 0.12 0.15 -0.04 2.88 3.07 1sjyA1 ASN 57 HB3 -0.08 -0.07 0.18 -0.04 2.79 2.78 1sjyA1 ASN 57 HD21 -0.02 0.02 0.02 -0.04 7.03 7.02 1sjyA1 ASN 57 HD22 -0.02 0.09 0.04 -0.04 7.74 7.81 1sjyA1 PRO 58 HA -0.10 0.08 0.38 -0.51 4.44 4.29 1sjyA1 PRO 58 HB2 0.16 -0.01 0.02 -0.04 2.28 2.40 1sjyA1 PRO 58 HB3 -0.39 0.07 0.03 -0.04 2.02 1.68 1sjyA1 PRO 58 HG2 -0.09 0.06 0.06 -0.04 2.03 2.01 1sjyA1 PRO 58 HG3 -0.13 0.12 0.06 -0.04 2.03 2.05 1sjyA1 PRO 58 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 1sjyA1 PRO 58 HD3 -0.03 0.28 0.25 -0.04 3.65 4.11 1sjyA1 GLN 59 H -0.17 0.15 -0.18 -0.55 8.47 7.72 1sjyA1 GLN 59 HA -1.93 0.10 0.40 -0.75 4.36 2.17 1sjyA1 GLN 59 HB2 -0.31 0.03 0.05 -0.04 2.15 1.88 1sjyA1 GLN 59 HB3 -0.31 -0.02 0.02 -0.04 2.02 1.68 1sjyA1 GLN 59 HG2 -0.60 0.02 -0.18 -0.04 2.40 1.60 1sjyA1 GLN 59 HG3 -1.55 -0.01 -0.03 -0.04 2.39 0.76 1sjyA1 GLN 59 HE21 -0.06 0.05 -0.05 -0.04 6.97 6.87 1sjyA1 GLN 59 HE22 -0.19 0.00 -0.08 -0.04 7.69 7.38 1sjyA1 ASP 60 H -0.22 0.09 -0.24 -0.55 8.40 7.48 1sjyA1 ASP 60 HA -0.19 0.09 0.39 -0.75 4.63 4.16 1sjyA1 ASP 60 HB2 -0.11 0.10 0.09 -0.04 2.71 2.75 1sjyA1 ASP 60 HB3 -0.10 0.02 0.01 -0.04 2.70 2.59 1sjyA1 ALA 61 H -0.16 0.42 -0.29 -0.55 8.40 7.82 1sjyA1 ALA 61 HA -0.07 0.01 0.37 -0.75 4.34 3.89 1sjyA1 ALA 61 HB3 -0.06 0.05 -0.00 -0.04 1.41 1.36 1sjyA1 ALA 62 H -0.23 0.47 -0.29 -0.55 8.40 7.80 1sjyA1 ALA 62 HA -0.00 0.13 0.13 -0.75 4.34 3.84 1sjyA1 ALA 62 HB3 -0.11 0.03 -0.08 -0.04 1.41 1.20 1sjyA1 VAL 63 H -0.20 0.38 -0.28 -0.55 8.24 7.58 1sjyA1 VAL 63 HA -0.07 0.02 0.34 -0.75 4.13 3.66 1sjyA1 VAL 63 HB -0.13 0.10 0.15 -0.04 2.12 2.20 1sjyA1 VAL 63 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.82 1sjyA1 VAL 63 HG23 -0.18 0.03 -0.02 -0.04 0.95 0.74 1sjyA1 ARG 64 H -0.08 0.56 -0.11 -0.55 8.46 8.27 1sjyA1 ARG 64 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1sjyA1 ARG 64 HB2 -0.05 0.02 0.08 -0.04 1.90 1.91 1sjyA1 ARG 64 HB3 -0.05 0.06 0.14 -0.04 1.80 1.91 1sjyA1 ARG 64 HG2 -0.03 -0.01 -0.24 -0.04 1.67 1.35 1sjyA1 ARG 64 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 1sjyA1 ARG 64 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.11 1sjyA1 ARG 64 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1sjyA1 GLU 65 H -0.04 0.79 -0.09 -0.55 8.60 8.71 1sjyA1 GLU 65 HA -0.01 -0.01 0.36 -0.75 4.29 3.86 1sjyA1 GLU 65 HB2 -0.00 0.18 0.08 -0.04 2.09 2.31 1sjyA1 GLU 65 HB3 0.01 -0.09 -0.26 -0.04 1.99 1.61 1sjyA1 GLU 65 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.36 1sjyA1 GLU 65 HG3 0.01 -0.10 -0.07 -0.04 2.34 2.13 1sjyA1 ALA 66 H -0.02 0.56 -0.32 -0.55 8.40 8.08 1sjyA1 ALA 66 HA -0.00 -0.06 0.33 -0.75 4.34 3.85 1sjyA1 ALA 66 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1sjyA1 CYS 67 H -0.03 0.45 -0.23 -0.55 8.50 8.15 1sjyA1 CYS 67 HA -0.02 0.06 0.38 -0.75 4.58 4.25 1sjyA1 CYS 67 HB2 -0.02 0.03 0.08 -0.04 2.97 3.02 1sjyA1 CYS 67 HB3 -0.03 0.08 0.11 -0.04 2.97 3.09 1sjyA1 GLU 68 H -0.03 0.57 -0.07 -0.55 8.60 8.52 1sjyA1 GLU 68 HA -0.03 0.03 0.38 -0.75 4.29 3.90 1sjyA1 GLU 68 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 1sjyA1 GLU 68 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 1sjyA1 GLU 68 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 1sjyA1 GLU 68 HG3 -0.03 0.08 0.01 -0.04 2.34 2.37 1sjyA1 GLU 69 H -0.02 0.51 -0.20 -0.55 8.60 8.34 1sjyA1 GLU 69 HA -0.05 0.12 0.68 -0.75 4.29 4.29 1sjyA1 GLU 69 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 1sjyA1 GLU 69 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.92 1sjyA1 GLU 69 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1sjyA1 GLU 69 HG3 0.01 0.19 0.03 -0.04 2.34 2.52 1sjyA1 THR 70 H -0.04 0.47 -0.03 -0.55 8.28 8.13 1sjyA1 THR 70 HA -0.08 0.15 0.93 -0.75 4.39 4.64 1sjyA1 THR 70 HB -0.07 -0.08 -0.00 -0.04 4.32 4.13 1sjyA1 THR 70 HG23 -0.06 0.00 -0.13 -0.04 1.22 1.00 1sjyA1 GLY 71 H -0.05 0.54 0.04 -0.55 8.43 8.42 1sjyA1 GLY 71 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 1sjyA1 GLY 71 HA3 -0.04 0.15 0.57 -0.51 4.01 4.17 1sjyA1 LEU 72 H -0.02 0.05 -0.35 -0.55 8.37 7.50 1sjyA1 LEU 72 HA 0.01 0.20 0.81 -0.75 4.35 4.62 1sjyA1 LEU 72 HB2 0.01 -0.04 -0.16 -0.04 1.64 1.40 1sjyA1 LEU 72 HB3 0.04 0.04 -0.21 -0.04 1.64 1.47 1sjyA1 LEU 72 HG 0.01 0.06 -0.30 -0.04 1.64 1.38 1sjyA1 LEU 72 HD13 0.11 -0.02 -0.17 -0.04 0.93 0.81 1sjyA1 LEU 72 HD23 0.07 0.03 -0.40 -0.04 0.89 0.55 1sjyA1 ARG 73 H 0.01 0.19 0.11 -0.55 8.46 8.22 1sjyA1 ARG 73 HA -0.01 0.10 0.60 -0.75 4.34 4.27 1sjyA1 ARG 73 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1sjyA1 ARG 73 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1sjyA1 ARG 73 HG2 -0.00 0.05 -0.00 -0.04 1.67 1.67 1sjyA1 ARG 73 HG3 -0.01 0.00 0.00 -0.04 1.67 1.63 1sjyA1 ARG 73 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1sjyA1 ARG 73 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.07 1sjyA1 VAL 74 H -0.01 0.22 0.14 -0.55 8.24 8.03 1sjyA1 VAL 74 HA 0.02 0.20 1.04 -0.75 4.13 4.64 1sjyA1 VAL 74 HB 0.03 -0.00 -0.20 -0.04 2.12 1.90 1sjyA1 VAL 74 HG13 0.02 0.03 -0.44 -0.04 0.97 0.54 1sjyA1 VAL 74 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.69 1sjyA1 ARG 75 H 0.02 0.79 0.26 -0.55 8.46 8.99 1sjyA1 ARG 75 HA -0.02 0.19 0.90 -0.75 4.34 4.65 1sjyA1 ARG 75 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 1sjyA1 ARG 75 HB3 0.01 0.07 -0.03 -0.04 1.80 1.80 1sjyA1 ARG 75 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 1sjyA1 ARG 75 HG3 0.00 -0.06 -0.36 -0.04 1.67 1.22 1sjyA1 ARG 75 HD2 0.01 -0.04 -0.14 -0.04 3.22 3.00 1sjyA1 ARG 75 HD3 0.02 0.12 -0.34 -0.04 3.22 2.99 1sjyA1 PRO 76 HA 0.05 0.08 0.54 -0.51 4.44 4.60 1sjyA1 PRO 76 HB2 -0.15 -0.01 -0.07 -0.04 2.28 2.00 1sjyA1 PRO 76 HB3 -0.31 0.00 0.00 -0.04 2.02 1.68 1sjyA1 PRO 76 HG2 -0.06 0.05 0.10 -0.04 2.03 2.08 1sjyA1 PRO 76 HG3 -0.20 -0.01 0.01 -0.04 2.03 1.79 1sjyA1 PRO 76 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 1sjyA1 PRO 76 HD3 -0.10 0.15 0.10 -0.04 3.65 3.75 1sjyA1 VAL 77 H 0.15 0.68 0.42 -0.55 8.24 8.94 1sjyA1 VAL 77 HA 0.09 0.17 0.85 -0.75 4.13 4.49 1sjyA1 VAL 77 HB 0.11 0.00 -0.04 -0.04 2.12 2.15 1sjyA1 VAL 77 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 1sjyA1 VAL 77 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 1sjyA1 LYS 78 H 0.25 0.32 0.27 -0.55 8.42 8.70 1sjyA1 LYS 78 HA 0.23 0.07 0.57 -0.75 4.32 4.44 1sjyA1 LYS 78 HB2 0.11 0.16 -0.24 -0.04 1.87 1.86 1sjyA1 LYS 78 HB3 0.10 -0.07 -0.05 -0.04 1.79 1.74 1sjyA1 LYS 78 HG2 0.09 0.23 -0.10 -0.04 1.46 1.64 1sjyA1 LYS 78 HG3 0.12 -0.05 0.12 -0.04 1.46 1.61 1sjyA1 LYS 78 HD2 0.07 0.02 -0.01 -0.04 1.69 1.72 1sjyA1 LYS 78 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 1sjyA1 LYS 78 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 1sjyA1 LYS 78 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 1sjyA1 PHE 79 H 0.29 0.16 0.15 -0.55 8.34 8.39 1sjyA1 PHE 79 HA -0.89 0.03 0.68 -0.75 4.62 3.69 1sjyA1 PHE 79 HB2 -0.13 -0.02 0.10 -0.04 3.15 3.05 1sjyA1 PHE 79 HB3 -0.10 0.03 0.14 -0.04 3.06 3.09 1sjyA1 PHE 79 HD2 -1.12 0.01 -0.13 -0.04 7.28 5.99 1sjyA1 PHE 79 HE2 -0.36 -0.00 -0.09 -0.04 7.38 6.88 1sjyA1 PHE 79 HZ -0.20 -0.01 -0.24 -0.04 7.32 6.83 1sjyA1 LEU 80 H -0.96 0.61 0.52 -0.55 8.37 7.99 1sjyA1 LEU 80 HA -0.17 0.20 0.90 -0.75 4.35 4.52 1sjyA1 LEU 80 HB2 -0.45 0.02 0.02 -0.04 1.64 1.19 1sjyA1 LEU 80 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 1sjyA1 LEU 80 HG -0.10 -0.07 -0.09 -0.04 1.64 1.34 1sjyA1 LEU 80 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.82 1sjyA1 LEU 80 HD23 0.02 0.03 -0.13 -0.04 0.89 0.78 1sjyA1 GLY 81 H -1.46 0.33 0.35 -0.55 8.43 7.11 1sjyA1 GLY 81 HA2 -0.37 0.06 0.34 -0.51 4.01 3.53 1sjyA1 GLY 81 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 1sjyA1 ALA 82 H 0.09 0.32 0.25 -0.55 8.40 8.52 1sjyA1 ALA 82 HA -0.12 0.37 1.01 -0.75 4.34 4.84 1sjyA1 ALA 82 HB3 -0.11 -0.02 -0.00 -0.04 1.41 1.24 1sjyA1 TYR 83 H -0.26 0.51 0.36 -0.55 8.29 8.34 1sjyA1 TYR 83 HA -0.01 0.16 0.78 -0.75 4.56 4.74 1sjyA1 TYR 83 HB2 -0.00 0.02 0.11 -0.04 3.06 3.14 1sjyA1 TYR 83 HB3 0.05 0.06 -0.11 -0.04 2.98 2.94 1sjyA1 TYR 83 HD2 0.08 0.05 -0.24 -0.04 7.15 7.00 1sjyA1 TYR 83 HE2 0.03 0.01 -0.16 -0.04 6.85 6.68 1sjyA1 LEU 84 H 0.11 0.18 0.20 -0.55 8.37 8.32 1sjyA1 LEU 84 HA -0.09 0.30 1.13 -0.75 4.35 4.93 1sjyA1 LEU 84 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 1sjyA1 LEU 84 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1sjyA1 LEU 84 HG -0.03 0.05 -0.18 -0.04 1.64 1.44 1sjyA1 LEU 84 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1sjyA1 LEU 84 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1sjyA1 GLY 85 H -0.11 0.60 0.44 -0.55 8.43 8.81 1sjyA1 GLY 85 HA2 -0.06 0.18 0.91 -0.51 4.01 4.54 1sjyA1 GLY 85 HA3 -0.15 -0.00 0.30 -0.51 4.01 3.65 1sjyA1 ARG 86 H -0.15 0.24 0.14 -0.55 8.46 8.13 1sjyA1 ARG 86 HA -0.12 0.31 1.00 -0.75 4.34 4.78 1sjyA1 ARG 86 HB2 -0.04 -0.03 -0.17 -0.04 1.90 1.61 1sjyA1 ARG 86 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 1sjyA1 ARG 86 HG2 0.02 0.17 -0.25 -0.04 1.67 1.57 1sjyA1 ARG 86 HG3 0.01 0.10 -0.31 -0.04 1.67 1.43 1sjyA1 ARG 86 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.07 1sjyA1 ARG 86 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 1sjyA1 PHE 87 H 0.02 0.62 0.17 -0.55 8.34 8.60 1sjyA1 PHE 87 HA 0.01 0.14 0.55 -0.75 4.62 4.57 1sjyA1 PHE 87 HB2 0.00 -0.08 0.11 -0.04 3.15 3.14 1sjyA1 PHE 87 HB3 0.00 -0.02 0.12 -0.04 3.06 3.13 1sjyA1 PHE 87 HD2 0.00 0.04 -0.05 -0.04 7.28 7.22 1sjyA1 PHE 87 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.22 1sjyA1 PHE 87 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.15 1sjyA1 PRO 88 HA 0.06 0.13 0.42 -0.51 4.44 4.54 1sjyA1 PRO 88 HB2 0.06 -0.00 0.06 -0.04 2.28 2.36 1sjyA1 PRO 88 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1sjyA1 PRO 88 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 1sjyA1 PRO 88 HG3 0.07 0.08 0.11 -0.04 2.03 2.25 1sjyA1 PRO 88 HD2 0.21 0.07 0.21 -0.04 3.68 4.13 1sjyA1 PRO 88 HD3 0.23 0.15 0.24 -0.04 3.65 4.23 1sjyA1 ASP 89 H 0.11 0.04 -0.28 -0.55 8.40 7.72 1sjyA1 ASP 89 HA 0.04 0.18 0.53 -0.75 4.63 4.63 1sjyA1 ASP 89 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1sjyA1 ASP 89 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1sjyA1 GLY 90 H 0.08 0.56 -0.53 -0.55 8.43 8.00 1sjyA1 GLY 90 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1sjyA1 GLY 90 HA3 0.04 0.16 0.69 -0.51 4.01 4.38 1sjyA1 VAL 91 H 0.12 -0.03 -0.28 -0.55 8.24 7.50 1sjyA1 VAL 91 HA 0.07 0.09 0.45 -0.75 4.13 3.99 1sjyA1 VAL 91 HB 0.25 -0.11 0.06 -0.04 2.12 2.27 1sjyA1 VAL 91 HG13 0.16 -0.00 -0.18 -0.04 0.97 0.90 1sjyA1 VAL 91 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 1sjyA1 LEU 92 H 0.05 0.09 0.31 -0.55 8.37 8.27 1sjyA1 LEU 92 HA -0.01 0.33 1.01 -0.75 4.35 4.92 1sjyA1 LEU 92 HB2 0.00 -0.09 0.30 -0.04 1.64 1.81 1sjyA1 LEU 92 HB3 -0.02 0.00 0.05 -0.04 1.64 1.63 1sjyA1 LEU 92 HG -0.00 0.08 0.06 -0.04 1.64 1.74 1sjyA1 LEU 92 HD13 -0.03 0.06 -0.04 -0.04 0.93 0.88 1sjyA1 LEU 92 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1sjyA1 ILE 93 H -0.08 0.67 0.35 -0.55 8.25 8.64 1sjyA1 ILE 93 HA 0.04 0.34 0.94 -0.75 4.18 4.75 1sjyA1 ILE 93 HB 0.22 -0.01 -0.19 -0.04 1.89 1.87 1sjyA1 ILE 93 HG12 -0.03 -0.03 -0.45 -0.04 1.49 0.93 1sjyA1 ILE 93 HG13 0.06 0.02 -0.36 -0.04 1.21 0.89 1sjyA1 ILE 93 HG23 -0.27 0.00 -0.07 -0.04 0.93 0.56 1sjyA1 ILE 93 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.77 1sjyA1 LEU 94 H 0.01 0.63 0.31 -0.55 8.37 8.78 1sjyA1 LEU 94 HA -0.16 0.24 1.01 -0.75 4.35 4.69 1sjyA1 LEU 94 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 1sjyA1 LEU 94 HB3 0.03 -0.01 0.22 -0.04 1.64 1.85 1sjyA1 LEU 94 HG -0.55 0.00 -0.24 -0.04 1.64 0.81 1sjyA1 LEU 94 HD13 -0.14 0.04 -0.18 -0.04 0.93 0.61 1sjyA1 LEU 94 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1sjyA1 ARG 95 H -0.41 0.63 0.33 -0.55 8.46 8.46 1sjyA1 ARG 95 HA -0.05 0.14 0.86 -0.75 4.34 4.53 1sjyA1 ARG 95 HB2 -1.13 -0.01 0.11 -0.04 1.90 0.83 1sjyA1 ARG 95 HB3 -0.33 0.02 -0.10 -0.04 1.80 1.35 1sjyA1 ARG 95 HG2 -0.12 -0.01 -0.15 -0.04 1.67 1.35 1sjyA1 ARG 95 HG3 -0.27 -0.00 -0.21 -0.04 1.67 1.14 1sjyA1 ARG 95 HD2 -0.09 0.01 -0.14 -0.04 3.22 2.96 1sjyA1 ARG 95 HD3 -0.38 -0.00 -0.11 -0.04 3.22 2.68 1sjyA1 HIS 96 H 0.22 0.60 0.37 -0.55 8.41 9.05 1sjyA1 HIS 96 HA -0.14 0.20 1.07 -0.75 4.63 5.01 1sjyA1 HIS 96 HB2 0.36 -0.06 0.18 -0.04 3.26 3.70 1sjyA1 HIS 96 HB3 -0.12 -0.03 0.04 -0.04 3.20 3.04 1sjyA1 HIS 96 HD2 0.12 -0.02 -0.05 -0.04 6.97 6.97 1sjyA1 HIS 96 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 1sjyA1 VAL 97 H -0.63 0.60 0.38 -0.55 8.24 8.05 1sjyA1 VAL 97 HA -0.08 0.31 1.04 -0.75 4.13 4.65 1sjyA1 VAL 97 HB -1.27 -0.02 0.05 -0.04 2.12 0.83 1sjyA1 VAL 97 HG13 -0.42 -0.01 -0.25 -0.04 0.97 0.26 1sjyA1 VAL 97 HG23 -0.43 -0.00 -0.38 -0.04 0.95 0.10 1sjyA1 TRP 98 H 0.25 0.58 0.40 -0.55 7.97 8.65 1sjyA1 TRP 98 HA -0.08 0.08 1.17 -0.75 4.62 5.03 1sjyA1 TRP 98 HB2 0.01 0.04 0.05 -0.04 3.23 3.29 1sjyA1 TRP 98 HB3 0.03 0.12 -0.09 -0.04 3.23 3.24 1sjyA1 TRP 98 HD1 0.11 -0.01 -0.40 -0.04 7.22 6.88 1sjyA1 TRP 98 HE1 0.17 0.01 -0.08 -0.04 10.20 10.26 1sjyA1 TRP 98 HE3 0.04 0.19 -0.11 -0.04 7.59 7.66 1sjyA1 TRP 98 HZ2 0.06 0.00 -0.07 -0.04 7.44 7.40 1sjyA1 TRP 98 HZ3 0.07 0.03 -0.17 -0.04 7.13 7.02 1sjyA1 TRP 98 HH2 -0.00 -0.05 -0.23 -0.04 7.19 6.87 1sjyA1 LEU 99 H 0.14 0.77 0.40 -0.55 8.37 9.13 1sjyA1 LEU 99 HA 0.09 0.17 0.78 -0.75 4.35 4.64 1sjyA1 LEU 99 HB2 0.08 0.00 0.13 -0.04 1.64 1.81 1sjyA1 LEU 99 HB3 0.11 -0.05 0.25 -0.04 1.64 1.91 1sjyA1 LEU 99 HG 0.11 -0.02 -0.19 -0.04 1.64 1.49 1sjyA1 LEU 99 HD13 0.11 0.04 0.13 -0.04 0.93 1.17 1sjyA1 LEU 99 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 1sjyA1 ALA 100 H 0.10 0.67 0.39 -0.55 8.40 9.01 1sjyA1 ALA 100 HA 0.09 0.16 0.94 -0.75 4.34 4.78 1sjyA1 ALA 100 HB3 0.07 -0.03 -0.25 -0.04 1.41 1.16 1sjyA1 GLU 101 H 0.06 0.54 0.29 -0.55 8.60 8.94 1sjyA1 GLU 101 HA 0.09 0.25 0.90 -0.75 4.29 4.78 1sjyA1 GLU 101 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 1sjyA1 GLU 101 HB3 0.06 0.09 0.05 -0.04 1.99 2.15 1sjyA1 GLU 101 HG2 0.09 0.12 -0.02 -0.04 2.34 2.49 1sjyA1 GLU 101 HG3 0.08 -0.13 -0.40 -0.04 2.34 1.85 1sjyA1 PRO 102 HA 0.05 0.12 0.67 -0.51 4.44 4.77 1sjyA1 PRO 102 HB2 0.08 0.16 -0.04 -0.04 2.28 2.44 1sjyA1 PRO 102 HB3 0.13 -0.04 -0.04 -0.04 2.02 2.03 1sjyA1 PRO 102 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 1sjyA1 PRO 102 HG3 0.10 -0.05 -0.03 -0.04 2.03 2.02 1sjyA1 PRO 102 HD2 0.08 0.15 0.25 -0.04 3.68 4.11 1sjyA1 PRO 102 HD3 0.13 0.11 0.02 -0.04 3.65 3.88 1sjyA1 GLU 103 H 0.03 0.53 0.26 -0.55 8.60 8.87 1sjyA1 GLU 103 HA 0.02 0.06 0.49 -0.75 4.29 4.10 1sjyA1 GLU 103 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1sjyA1 GLU 103 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1sjyA1 GLU 103 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.18 1sjyA1 GLU 103 HG3 0.01 0.08 -0.26 -0.04 2.34 2.12 1sjyA1 PRO 104 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1sjyA1 PRO 104 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1sjyA1 PRO 104 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1sjyA1 PRO 104 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1sjyA1 PRO 104 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1sjyA1 PRO 104 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1sjyA1 PRO 104 HD3 0.01 0.16 0.18 -0.04 3.65 3.97 1sjyA1 GLY 105 H 0.01 0.07 0.15 -0.55 8.43 8.11 1sjyA1 GLY 105 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1sjyA1 GLY 105 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 1sjyA1 GLN 106 H 0.02 0.09 -0.01 -0.55 8.47 8.02 1sjyA1 GLN 106 HA 0.02 0.23 1.01 -0.75 4.36 4.87 1sjyA1 GLN 106 HB2 0.04 -0.00 -0.05 -0.04 2.15 2.09 1sjyA1 GLN 106 HB3 0.04 0.04 -0.07 -0.04 2.02 1.99 1sjyA1 GLN 106 HG2 0.02 0.03 -0.04 -0.04 2.40 2.36 1sjyA1 GLN 106 HG3 0.02 0.17 -0.44 -0.04 2.39 2.09 1sjyA1 GLN 106 HE21 0.03 0.29 0.23 -0.04 6.97 7.47 1sjyA1 GLN 106 HE22 0.03 0.42 0.06 -0.04 7.69 8.16 1sjyA1 THR 107 H 0.03 0.25 0.13 -0.55 8.28 8.13 1sjyA1 THR 107 HA 0.05 0.11 0.90 -0.75 4.39 4.70 1sjyA1 THR 107 HB 0.02 0.03 0.04 -0.04 4.32 4.37 1sjyA1 THR 107 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 1sjyA1 LEU 108 H 0.08 0.07 0.11 -0.55 8.37 8.09 1sjyA1 LEU 108 HA 0.04 0.10 0.42 -0.75 4.35 4.15 1sjyA1 LEU 108 HB2 0.15 -0.07 0.09 -0.04 1.64 1.77 1sjyA1 LEU 108 HB3 0.10 -0.03 0.18 -0.04 1.64 1.84 1sjyA1 LEU 108 HG 0.03 0.08 -0.10 -0.04 1.64 1.61 1sjyA1 LEU 108 HD13 -0.05 0.04 -0.05 -0.04 0.93 0.83 1sjyA1 LEU 108 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1sjyA1 ALA 109 H -0.02 0.53 0.17 -0.55 8.40 8.53 1sjyA1 ALA 109 HA -0.02 0.08 0.70 -0.75 4.34 4.35 1sjyA1 ALA 109 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1sjyA1 PRO 110 HA -0.19 0.17 0.41 -0.51 4.44 4.32 1sjyA1 PRO 110 HB2 -0.48 -0.01 -0.06 -0.04 2.28 1.69 1sjyA1 PRO 110 HB3 -0.13 0.04 -0.01 -0.04 2.02 1.88 1sjyA1 PRO 110 HG2 0.08 -0.04 0.18 -0.04 2.03 2.21 1sjyA1 PRO 110 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 1sjyA1 PRO 110 HD2 -0.03 0.08 0.11 -0.04 3.68 3.81 1sjyA1 PRO 110 HD3 -0.00 0.10 -0.24 -0.04 3.65 3.47 1sjyA1 ALA 111 H -0.22 0.49 0.13 -0.55 8.40 8.25 1sjyA1 ALA 111 HA -0.31 0.09 0.74 -0.75 4.34 4.11 1sjyA1 ALA 111 HB3 -0.10 -0.00 0.16 -0.04 1.41 1.42 1sjyA1 PHE 112 H -0.51 0.21 0.06 -0.55 8.34 7.54 1sjyA1 PHE 112 HA -0.02 0.19 0.47 -0.75 4.62 4.51 1sjyA1 PHE 112 HB2 -0.01 -0.08 0.16 -0.04 3.15 3.18 1sjyA1 PHE 112 HB3 -0.02 0.06 0.07 -0.04 3.06 3.13 1sjyA1 PHE 112 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.07 1sjyA1 PHE 112 HE2 -0.00 -0.10 0.05 -0.04 7.38 7.29 1sjyA1 PHE 112 HZ 0.01 -0.05 0.04 -0.04 7.32 7.27 1sjyA1 THR 113 H 0.09 0.39 0.40 -0.55 8.28 8.61 1sjyA1 THR 113 HA 0.05 0.22 0.87 -0.75 4.39 4.77 1sjyA1 THR 113 HB 0.01 -0.12 0.22 -0.04 4.32 4.39 1sjyA1 THR 113 HG23 0.00 0.10 -0.24 -0.04 1.22 1.04 1sjyA1 ASP 114 H 0.01 0.16 0.17 -0.55 8.40 8.20 1sjyA1 ASP 114 HA 0.01 0.16 0.47 -0.75 4.63 4.51 1sjyA1 ASP 114 HB2 0.00 -0.03 0.09 -0.04 2.71 2.74 1sjyA1 ASP 114 HB3 -0.00 0.04 0.14 -0.04 2.70 2.84 1sjyA1 GLU 115 H 0.01 -0.09 -0.39 -0.55 8.60 7.59 1sjyA1 GLU 115 HA 0.00 0.24 0.96 -0.75 4.29 4.74 1sjyA1 GLU 115 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 1sjyA1 GLU 115 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 1sjyA1 GLU 115 HG2 0.00 -0.10 -0.19 -0.04 2.34 2.01 1sjyA1 GLU 115 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1sjyA1 ILE 116 H 0.02 -0.02 -0.05 -0.55 8.25 7.66 1sjyA1 ILE 116 HA -0.02 0.32 1.09 -0.75 4.18 4.81 1sjyA1 ILE 116 HB 0.02 0.06 0.22 -0.04 1.89 2.15 1sjyA1 ILE 116 HG12 0.04 0.07 -0.12 -0.04 1.49 1.44 1sjyA1 ILE 116 HG13 0.03 -0.20 -0.29 -0.04 1.21 0.71 1sjyA1 ILE 116 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.72 1sjyA1 ILE 116 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1sjyA1 ALA 117 H -0.10 0.73 0.15 -0.55 8.40 8.63 1sjyA1 ALA 117 HA 0.01 0.10 0.61 -0.75 4.34 4.31 1sjyA1 ALA 117 HB3 -0.13 -0.02 -0.06 -0.04 1.41 1.16 1sjyA1 GLU 118 H -0.08 0.32 0.22 -0.55 8.60 8.52 1sjyA1 GLU 118 HA 0.35 0.10 0.24 -0.75 4.29 4.22 1sjyA1 GLU 118 HB2 0.23 -0.02 0.19 -0.04 2.09 2.45 1sjyA1 GLU 118 HB3 0.14 0.28 0.11 -0.04 1.99 2.48 1sjyA1 GLU 118 HG2 -0.09 -0.09 -0.26 -0.04 2.34 1.86 1sjyA1 GLU 118 HG3 0.16 -0.02 -0.28 -0.04 2.34 2.16 1sjyA1 ALA 119 H 0.14 0.36 0.25 -0.55 8.40 8.61 1sjyA1 ALA 119 HA 0.16 0.19 0.91 -0.75 4.34 4.85 1sjyA1 ALA 119 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1sjyA1 SER 120 H 0.13 0.67 0.38 -0.55 8.46 9.09 1sjyA1 SER 120 HA -0.00 0.06 0.50 -0.75 4.49 4.29 1sjyA1 SER 120 HB2 0.09 -0.01 0.13 -0.04 3.95 4.12 1sjyA1 SER 120 HB3 0.15 0.16 -0.07 -0.04 3.93 4.14 1sjyA1 PHE 121 H 0.18 0.14 0.16 -0.55 8.34 8.26 1sjyA1 PHE 121 HA -0.04 0.28 0.63 -0.75 4.62 4.74 1sjyA1 PHE 121 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1sjyA1 PHE 121 HB3 -0.04 -0.06 -0.15 -0.04 3.06 2.78 1sjyA1 PHE 121 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.97 1sjyA1 PHE 121 HE2 -0.01 0.07 -0.18 -0.04 7.38 7.22 1sjyA1 PHE 121 HZ -0.00 0.04 -0.16 -0.04 7.32 7.16 1sjyA1 VAL 122 H 0.04 0.66 0.31 -0.55 8.24 8.69 1sjyA1 VAL 122 HA -0.03 0.11 0.84 -0.75 4.13 4.30 1sjyA1 VAL 122 HB -0.06 0.03 0.07 -0.04 2.12 2.13 1sjyA1 VAL 122 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.73 1sjyA1 VAL 122 HG23 -0.38 0.04 -0.26 -0.04 0.95 0.30 1sjyA1 SER 123 H 0.01 0.13 0.12 -0.55 8.46 8.18 1sjyA1 SER 123 HA 0.04 0.14 0.50 -0.75 4.49 4.41 1sjyA1 SER 123 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1sjyA1 SER 123 HB3 0.01 0.11 0.11 -0.04 3.93 4.12 1sjyA1 ARG 124 H 0.04 0.25 0.13 -0.55 8.46 8.33 1sjyA1 ARG 124 HA 0.16 0.12 0.42 -0.75 4.34 4.28 1sjyA1 ARG 124 HB2 -0.02 0.00 0.13 -0.04 1.90 1.96 1sjyA1 ARG 124 HB3 -0.07 0.00 -0.03 -0.04 1.80 1.66 1sjyA1 ARG 124 HG2 -0.29 0.00 0.03 -0.04 1.67 1.38 1sjyA1 ARG 124 HG3 -0.06 0.00 0.04 -0.04 1.67 1.61 1sjyA1 ARG 124 HD2 -0.15 0.00 -0.21 -0.04 3.22 2.82 1sjyA1 ARG 124 HD3 -0.17 0.10 -0.02 -0.04 3.22 3.10 1sjyA1 GLU 125 H 0.03 0.10 -0.10 -0.55 8.60 8.08 1sjyA1 GLU 125 HA 0.04 0.14 0.44 -0.75 4.29 4.16 1sjyA1 GLU 125 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1sjyA1 GLU 125 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 1sjyA1 GLU 125 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1sjyA1 GLU 125 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 1sjyA1 ASP 126 H 0.04 0.04 -0.24 -0.55 8.40 7.69 1sjyA1 ASP 126 HA -0.00 0.11 0.51 -0.75 4.63 4.50 1sjyA1 ASP 126 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.68 1sjyA1 ASP 126 HB3 -0.06 0.06 0.02 -0.04 2.70 2.68 1sjyA1 PHE 127 H 0.20 0.57 -0.28 -0.55 8.34 8.28 1sjyA1 PHE 127 HA -0.03 0.02 0.36 -0.75 4.62 4.22 1sjyA1 PHE 127 HB2 0.12 0.05 -0.02 -0.04 3.15 3.27 1sjyA1 PHE 127 HB3 0.18 0.15 0.12 -0.04 3.06 3.47 1sjyA1 PHE 127 HD2 0.03 0.05 -0.19 -0.04 7.28 7.13 1sjyA1 PHE 127 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.23 1sjyA1 PHE 127 HZ 0.14 -0.10 -0.23 -0.04 7.32 7.09 1sjyA1 ALA 128 H 0.19 0.50 -0.18 -0.55 8.40 8.35 1sjyA1 ALA 128 HA 0.11 -0.00 0.39 -0.75 4.34 4.09 1sjyA1 ALA 128 HB3 0.07 0.06 0.13 -0.04 1.41 1.63 1sjyA1 GLN 129 H 0.01 0.30 -0.31 -0.55 8.47 7.92 1sjyA1 GLN 129 HA -0.00 0.05 0.47 -0.75 4.36 4.12 1sjyA1 GLN 129 HB2 -0.03 0.11 0.16 -0.04 2.15 2.35 1sjyA1 GLN 129 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1sjyA1 GLN 129 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 1sjyA1 GLN 129 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.30 1sjyA1 GLN 129 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1sjyA1 GLN 129 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.60 1sjyA1 LEU 130 H -0.12 0.58 -0.09 -0.55 8.37 8.20 1sjyA1 LEU 130 HA -0.09 0.05 0.36 -0.75 4.35 3.91 1sjyA1 LEU 130 HB2 -0.36 0.11 0.13 -0.04 1.64 1.48 1sjyA1 LEU 130 HB3 -0.21 -0.08 -0.13 -0.04 1.64 1.19 1sjyA1 LEU 130 HG -0.20 0.14 -0.00 -0.04 1.64 1.53 1sjyA1 LEU 130 HD13 -0.54 -0.02 -0.11 -0.04 0.93 0.22 1sjyA1 LEU 130 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 1sjyA1 TYR 131 H -0.19 0.67 -0.19 -0.55 8.29 8.03 1sjyA1 TYR 131 HA -0.17 -0.08 0.42 -0.75 4.56 3.98 1sjyA1 TYR 131 HB2 -0.48 0.01 0.07 -0.04 3.06 2.62 1sjyA1 TYR 131 HB3 -0.13 0.13 0.13 -0.04 2.98 3.08 1sjyA1 TYR 131 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1sjyA1 TYR 131 HE2 0.09 -0.04 0.01 -0.04 6.85 6.86 1sjyA1 ALA 132 H 0.04 0.58 -0.07 -0.55 8.40 8.40 1sjyA1 ALA 132 HA -0.06 0.00 0.41 -0.75 4.34 3.94 1sjyA1 ALA 132 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1sjyA1 ALA 133 H -0.06 0.37 -0.48 -0.55 8.40 7.69 1sjyA1 ALA 133 HA -0.04 0.07 0.51 -0.75 4.34 4.13 1sjyA1 ALA 133 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1sjyA1 GLY 134 H -0.16 0.46 -0.49 -0.55 8.43 7.70 1sjyA1 GLY 134 HA2 -0.15 0.01 0.31 -0.51 4.01 3.66 1sjyA1 GLY 134 HA3 -0.07 0.05 0.45 -0.51 4.01 3.93 1sjyA1 GLN 135 H -0.05 0.59 -0.01 -0.55 8.47 8.45 1sjyA1 GLN 135 HA 0.08 0.23 0.75 -0.75 4.36 4.67 1sjyA1 GLN 135 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1sjyA1 GLN 135 HB3 0.26 -0.05 0.10 -0.04 2.02 2.29 1sjyA1 GLN 135 HG2 0.01 0.04 -0.25 -0.04 2.40 2.16 1sjyA1 GLN 135 HG3 0.07 -0.07 -0.06 -0.04 2.39 2.30 1sjyA1 GLN 135 HE21 0.02 -0.07 -0.10 -0.04 6.97 6.78 1sjyA1 GLN 135 HE22 0.01 0.51 -0.23 -0.04 7.69 7.94 1sjyA1 ILE 136 H -0.00 0.16 -0.20 -0.55 8.25 7.66 1sjyA1 ILE 136 HA 0.20 0.18 0.79 -0.75 4.18 4.60 1sjyA1 ILE 136 HB 0.17 -0.00 0.02 -0.04 1.89 2.03 1sjyA1 ILE 136 HG12 -0.12 -0.02 -0.39 -0.04 1.49 0.92 1sjyA1 ILE 136 HG13 -0.29 -0.01 -0.12 -0.04 1.21 0.75 1sjyA1 ILE 136 HG23 0.30 -0.02 -0.16 -0.04 0.93 1.00 1sjyA1 ILE 136 HD13 -0.05 0.03 -0.20 -0.04 0.88 0.61 1sjyA1 ARG 137 H 0.19 0.54 0.18 -0.55 8.46 8.82 1sjyA1 ARG 137 HA 0.10 0.08 0.25 -0.75 4.34 4.02 1sjyA1 ARG 137 HB2 0.14 0.01 -0.02 -0.04 1.90 2.00 1sjyA1 ARG 137 HB3 0.18 -0.04 0.06 -0.04 1.80 1.96 1sjyA1 ARG 137 HG2 0.07 0.00 -0.08 -0.04 1.67 1.62 1sjyA1 ARG 137 HG3 0.08 -0.05 -0.30 -0.04 1.67 1.36 1sjyA1 ARG 137 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1sjyA1 ARG 137 HD3 0.07 0.04 0.05 -0.04 3.22 3.34 1sjyA1 MET 138 H 0.16 0.14 -0.09 -0.55 8.47 8.14 1sjyA1 MET 138 HA 0.01 0.22 0.90 -0.75 4.52 4.90 1sjyA1 MET 138 HB2 0.11 -0.07 0.10 -0.04 2.15 2.24 1sjyA1 MET 138 HB3 -0.03 -0.03 0.02 -0.04 2.03 1.94 1sjyA1 MET 138 HG2 0.06 0.13 -0.22 -0.04 2.63 2.56 1sjyA1 MET 138 HG3 0.10 -0.01 -0.09 -0.04 2.56 2.52 1sjyA1 MET 138 HE3 0.13 0.01 -0.08 -0.04 2.10 2.12 1sjyA1 TYR 139 H 0.02 0.28 0.12 -0.55 8.29 8.16 1sjyA1 TYR 139 HA 0.33 0.12 0.34 -0.75 4.56 4.60 1sjyA1 TYR 139 HB2 0.27 0.01 0.09 -0.04 3.06 3.39 1sjyA1 TYR 139 HB3 0.14 0.13 0.11 -0.04 2.98 3.32 1sjyA1 TYR 139 HD2 0.01 0.02 -0.14 -0.04 7.15 6.99 1sjyA1 TYR 139 HE2 -0.06 0.03 -0.02 -0.04 6.85 6.76 1sjyA1 GLN 140 H -0.52 0.09 -0.45 -0.55 8.47 7.05 1sjyA1 GLN 140 HA -0.21 0.07 0.33 -0.75 4.36 3.79 1sjyA1 GLN 140 HB2 -0.32 0.00 -0.08 -0.04 2.15 1.71 1sjyA1 GLN 140 HB3 -0.24 0.03 -0.08 -0.04 2.02 1.69 1sjyA1 GLN 140 HG2 -1.62 0.05 -0.07 -0.04 2.40 0.72 1sjyA1 GLN 140 HG3 -0.64 0.03 -0.03 -0.04 2.39 1.71 1sjyA1 GLN 140 HE21 -0.46 0.04 -0.02 -0.04 6.97 6.49 1sjyA1 GLN 140 HE22 -0.51 0.04 -0.04 -0.04 7.69 7.14 1sjyA1 THR 141 H 0.13 0.55 -0.42 -0.55 8.28 7.99 1sjyA1 THR 141 HA 0.24 0.03 0.34 -0.75 4.39 4.24 1sjyA1 THR 141 HB 0.34 0.09 0.04 -0.04 4.32 4.75 1sjyA1 THR 141 HG23 0.27 0.00 -0.16 -0.04 1.22 1.30 1sjyA1 LYS 142 H 0.25 0.37 -0.19 -0.55 8.42 8.30 1sjyA1 LYS 142 HA 0.18 0.05 0.41 -0.75 4.32 4.20 1sjyA1 LYS 142 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1sjyA1 LYS 142 HB3 -0.11 0.14 0.12 -0.04 1.79 1.90 1sjyA1 LYS 142 HG2 -0.15 0.00 -0.25 -0.04 1.46 1.02 1sjyA1 LYS 142 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1sjyA1 LYS 142 HD2 -1.13 -0.01 -0.03 -0.04 1.69 0.48 1sjyA1 LYS 142 HD3 -0.92 0.02 -0.04 -0.04 1.68 0.70 1sjyA1 LYS 142 HE2 -0.17 -0.00 -0.07 -0.04 2.99 2.70 1sjyA1 LYS 142 HE3 -0.12 -0.03 -0.06 -0.04 2.99 2.73 1sjyA1 LEU 143 H -0.01 0.25 -0.19 -0.55 8.37 7.88 1sjyA1 LEU 143 HA -0.12 0.06 0.39 -0.75 4.35 3.93 1sjyA1 LEU 143 HB2 -0.41 0.08 0.12 -0.04 1.64 1.39 1sjyA1 LEU 143 HB3 -0.35 0.01 -0.01 -0.04 1.64 1.26 1sjyA1 LEU 143 HG 0.02 0.05 -0.00 -0.04 1.64 1.66 1sjyA1 LEU 143 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 1sjyA1 LEU 143 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1sjyA1 PHE 144 H -0.02 0.61 -0.14 -0.55 8.34 8.23 1sjyA1 PHE 144 HA -0.03 0.06 0.46 -0.75 4.62 4.36 1sjyA1 PHE 144 HB2 -0.00 0.08 0.04 -0.04 3.15 3.23 1sjyA1 PHE 144 HB3 -0.02 -0.04 -0.07 -0.04 3.06 2.89 1sjyA1 PHE 144 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.03 1sjyA1 PHE 144 HE2 -0.11 0.03 -0.32 -0.04 7.38 6.94 1sjyA1 PHE 144 HZ 0.00 -0.02 -0.32 -0.04 7.32 6.94 1sjyA1 TYR 145 H 0.15 0.54 -0.21 -0.55 8.29 8.22 1sjyA1 TYR 145 HA -0.07 0.01 0.43 -0.75 4.56 4.18 1sjyA1 TYR 145 HB2 -0.32 0.09 0.11 -0.04 3.06 2.90 1sjyA1 TYR 145 HB3 -0.35 0.07 0.15 -0.04 2.98 2.81 1sjyA1 TYR 145 HD2 -1.08 -0.04 0.01 -0.04 7.15 5.99 1sjyA1 TYR 145 HE2 -0.30 0.04 -0.07 -0.04 6.85 6.48 1sjyA1 ALA 146 H -0.04 0.61 -0.15 -0.55 8.40 8.27 1sjyA1 ALA 146 HA -0.18 -0.01 0.39 -0.75 4.34 3.78 1sjyA1 ALA 146 HB3 -0.10 0.04 0.11 -0.04 1.41 1.41 1sjyA1 ASP 147 H -0.00 0.39 -0.27 -0.55 8.40 7.97 1sjyA1 ASP 147 HA -0.00 0.02 0.40 -0.75 4.63 4.29 1sjyA1 ASP 147 HB2 0.11 0.09 0.17 -0.04 2.71 3.04 1sjyA1 ASP 147 HB3 0.05 -0.02 0.02 -0.04 2.70 2.70 1sjyA1 ALA 148 H 0.11 0.61 -0.13 -0.55 8.40 8.43 1sjyA1 ALA 148 HA 0.09 -0.02 0.41 -0.75 4.34 4.07 1sjyA1 ALA 148 HB3 0.15 0.02 0.11 -0.04 1.41 1.65 1sjyA1 LEU 149 H 0.05 0.61 -0.14 -0.55 8.37 8.34 1sjyA1 LEU 149 HA 0.24 -0.02 0.37 -0.75 4.35 4.19 1sjyA1 LEU 149 HB2 -0.08 0.05 0.09 -0.04 1.64 1.67 1sjyA1 LEU 149 HB3 0.02 0.11 -0.19 -0.04 1.64 1.54 1sjyA1 LEU 149 HG -0.20 0.10 0.02 -0.04 1.64 1.53 1sjyA1 LEU 149 HD13 -0.61 0.00 -0.07 -0.04 0.93 0.22 1sjyA1 LEU 149 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 1sjyA1 ARG 150 H 0.02 0.48 -0.20 -0.55 8.46 8.20 1sjyA1 ARG 150 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1sjyA1 ARG 150 HB2 0.00 0.15 0.20 -0.04 1.90 2.21 1sjyA1 ARG 150 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1sjyA1 ARG 150 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 1sjyA1 ARG 150 HG3 -0.02 0.15 0.07 -0.04 1.67 1.83 1sjyA1 ARG 150 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1sjyA1 ARG 150 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.09 1sjyA1 GLU 151 H 0.04 0.53 -0.09 -0.55 8.60 8.54 1sjyA1 GLU 151 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1sjyA1 GLU 151 HB2 0.06 0.10 0.17 -0.04 2.09 2.39 1sjyA1 GLU 151 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 1sjyA1 GLU 151 HG2 0.03 0.11 0.07 -0.04 2.34 2.51 1sjyA1 GLU 151 HG3 0.05 -0.08 -0.04 -0.04 2.34 2.22 1sjyA1 LYS 152 H 0.07 0.51 -0.19 -0.55 8.42 8.26 1sjyA1 LYS 152 HA -0.05 0.08 0.61 -0.75 4.32 4.21 1sjyA1 LYS 152 HB2 0.28 0.03 0.06 -0.04 1.87 2.19 1sjyA1 LYS 152 HB3 -0.12 -0.05 0.09 -0.04 1.79 1.67 1sjyA1 LYS 152 HG2 0.14 0.08 0.02 -0.04 1.46 1.66 1sjyA1 LYS 152 HG3 0.26 -0.06 -0.02 -0.04 1.46 1.59 1sjyA1 LYS 152 HD2 0.03 0.06 -0.11 -0.04 1.69 1.64 1sjyA1 LYS 152 HD3 0.09 -0.06 -0.08 -0.04 1.68 1.59 1sjyA1 LYS 152 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 1sjyA1 LYS 152 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.05 1sjyA1 GLY 153 H -0.04 0.34 -0.45 -0.55 8.43 7.74 1sjyA1 GLY 153 HA2 -0.07 0.02 0.31 -0.51 4.01 3.76 1sjyA1 GLY 153 HA3 -0.15 -0.01 0.46 -0.51 4.01 3.80 1sjyA1 PHE 154 H 0.06 0.45 -0.04 -0.55 8.34 8.26 1sjyA1 PHE 154 HA -0.01 0.11 0.61 -0.75 4.62 4.57 1sjyA1 PHE 154 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1sjyA1 PHE 154 HB3 -0.03 0.05 0.06 -0.04 3.06 3.10 1sjyA1 PHE 154 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1sjyA1 PHE 154 HE2 0.02 0.01 -0.08 -0.04 7.38 7.29 1sjyA1 PHE 154 HZ 0.01 0.03 -0.15 -0.04 7.32 7.17 1sjyA1 PRO 155 HA 0.02 0.03 0.44 -0.51 4.44 4.42 1sjyA1 PRO 155 HB2 0.01 0.00 0.01 -0.04 2.28 2.27 1sjyA1 PRO 155 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1sjyA1 PRO 155 HG2 0.06 -0.02 0.08 -0.04 2.03 2.11 1sjyA1 PRO 155 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1sjyA1 PRO 155 HD2 0.18 0.07 0.19 -0.04 3.68 4.07 1sjyA1 PRO 155 HD3 0.25 0.17 0.22 -0.04 3.65 4.24 1sjyA1 ALA 156 H -0.02 0.05 0.12 -0.55 8.40 8.00 1sjyA1 ALA 156 HA -0.09 0.07 0.44 -0.75 4.34 4.01 1sjyA1 ALA 156 HB3 -0.05 0.00 0.08 -0.04 1.41 1.41 1sjyA1 LEU 157 H -0.15 0.05 0.10 -0.55 8.37 7.82 1sjyA1 LEU 157 HA -0.11 0.05 0.35 -0.75 4.35 3.88 1sjyA1 LEU 157 HB2 -0.10 -0.02 0.02 -0.04 1.64 1.50 1sjyA1 LEU 157 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 1sjyA1 LEU 157 HG -0.41 -0.00 0.02 -0.04 1.64 1.21 1sjyA1 LEU 157 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.72 1sjyA1 LEU 157 HD23 -0.36 0.01 0.01 -0.04 0.89 0.51 1sjyA1 PRO 158 HA -0.01 0.00 0.33 -0.51 4.44 4.25 1sjyA1 PRO 158 HB2 0.02 0.00 0.17 -0.04 2.28 2.43 1sjyA1 PRO 158 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1sjyA1 PRO 158 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 1sjyA1 PRO 158 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1sjyA1 PRO 158 HD2 0.02 0.10 0.10 -0.04 3.68 3.86 1sjyA1 PRO 158 HD3 -0.03 0.10 0.06 -0.04 3.65 3.75 1sjyA1 VAL 159 H -0.01 0.22 0.11 -0.55 8.24 8.01 1sjyA1 VAL 159 HA -0.01 0.01 0.14 -0.75 4.13 3.53 1sjyA1 VAL 159 HB 0.00 0.29 0.42 -0.04 2.12 2.79 1sjyA1 VAL 159 HG13 -0.02 -0.01 -0.36 -0.04 0.97 0.54 1sjyA1 VAL 159 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.92