============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 -9.009 -11.973 -6.243 -99.200 -91.000 TRP 13 1.040 -5.258 -5.699 14.646 -99.200 -91.000 TRP6 13 1.020 -6.872 -6.783 15.971 -99.200 -91.000 PHE 20 1.000 1.562 -7.855 5.663 -99.200 -91.000 HIS 36 0.900 -8.763 4.957 -0.112 -99.200 -91.000 TYR 41 0.840 -1.353 1.860 -0.701 -99.200 -91.000 HIS 47 0.900 14.221 10.913 0.629 -99.200 -91.000 TYR 57 0.840 -3.943 5.665 3.477 -99.200 -91.000 HIS 67 0.900 10.284 13.638 -0.667 -99.200 -91.000 TRP 69 1.040 3.605 18.138 -2.140 -99.200 -91.000 TRP6 69 1.020 4.589 18.895 -4.143 -99.200 -91.000 PHE 71 1.000 3.108 7.786 -3.909 -99.200 -91.000 HIS 77 0.900 -0.927 7.519 -11.493 -99.200 -91.000 TYR 89 0.840 0.279 -4.605 -6.980 -99.200 -91.000 TYR 99 0.840 -7.175 -15.776 0.086 -99.200 -91.000 HIS 111 0.900 8.781 -2.673 -6.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjgA16 MET 1 HA 0.06 0.00 0.11 -0.75 4.52 3.93 1sjgA16 MET 1 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1sjgA16 MET 1 HB3 0.01 0.02 -0.04 -0.04 2.03 1.98 1sjgA16 MET 1 HG2 0.02 0.02 0.04 -0.04 2.63 2.66 1sjgA16 MET 1 HG3 0.01 0.03 0.02 -0.04 2.56 2.57 1sjgA16 MET 1 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1sjgA16 SER 2 H 0.01 0.10 -0.02 -0.55 8.46 8.01 1sjgA16 SER 2 HA -0.06 -0.05 0.41 -0.75 4.49 4.03 1sjgA16 SER 2 HB2 -0.07 -0.01 -0.11 -0.04 3.95 3.72 1sjgA16 SER 2 HB3 -0.15 0.25 0.22 -0.04 3.93 4.21 1sjgA16 PHE 3 H 0.12 0.65 -0.63 -0.55 8.34 7.93 1sjgA16 PHE 3 HA 0.06 0.12 0.39 -0.75 4.62 4.45 1sjgA16 PHE 3 HB2 -0.03 0.08 0.03 -0.04 3.15 3.19 1sjgA16 PHE 3 HB3 0.07 -0.07 -0.15 -0.04 3.06 2.86 1sjgA16 PHE 3 HD2 0.02 0.07 -0.19 -0.04 7.28 7.14 1sjgA16 PHE 3 HE2 0.01 -0.01 -0.19 -0.04 7.38 7.15 1sjgA16 PHE 3 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.18 1sjgA16 GLU 4 H 0.10 0.86 0.31 -0.55 8.60 9.33 1sjgA16 GLU 4 HA 0.16 0.14 0.77 -0.75 4.29 4.61 1sjgA16 GLU 4 HB2 -0.03 0.01 0.10 -0.04 2.09 2.14 1sjgA16 GLU 4 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1sjgA16 GLU 4 HG2 -0.00 0.27 -0.17 -0.04 2.34 2.40 1sjgA16 GLU 4 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.21 1sjgA16 LYS 5 H -0.18 0.14 0.14 -0.55 8.42 7.97 1sjgA16 LYS 5 HA -0.66 0.18 0.74 -0.75 4.32 3.82 1sjgA16 LYS 5 HB2 -1.26 -0.02 0.03 -0.04 1.87 0.58 1sjgA16 LYS 5 HB3 -0.36 -0.01 0.11 -0.04 1.79 1.49 1sjgA16 LYS 5 HG2 -0.34 -0.00 -0.34 -0.04 1.46 0.74 1sjgA16 LYS 5 HG3 -0.57 0.11 0.06 -0.04 1.46 1.01 1sjgA16 LYS 5 HD2 -0.30 -0.03 -0.04 -0.04 1.69 1.27 1sjgA16 LYS 5 HD3 -0.21 -0.00 -0.08 -0.04 1.68 1.35 1sjgA16 LYS 5 HE2 -0.19 -0.03 -0.28 -0.04 2.99 2.46 1sjgA16 LYS 5 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 1sjgA16 ILE 6 H -0.28 0.52 0.45 -0.55 8.25 8.39 1sjgA16 ILE 6 HA -0.21 0.17 0.89 -0.75 4.18 4.28 1sjgA16 ILE 6 HB -0.14 -0.01 -0.03 -0.04 1.89 1.67 1sjgA16 ILE 6 HG12 -0.13 -0.03 -0.16 -0.04 1.49 1.14 1sjgA16 ILE 6 HG13 -0.54 0.01 -0.22 -0.04 1.21 0.41 1sjgA16 ILE 6 HG23 -0.21 0.03 -0.10 -0.04 0.93 0.61 1sjgA16 ILE 6 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.61 1sjgA16 CYS 7 H -0.32 0.28 0.26 -0.55 8.50 8.17 1sjgA16 CYS 7 HA -0.32 0.16 0.58 -0.75 4.58 4.25 1sjgA16 CYS 7 HB2 -0.38 -0.12 0.17 -0.04 2.97 2.60 1sjgA16 CYS 7 HB3 -1.28 0.15 -0.13 -0.04 2.97 1.67 1sjgA16 SER 8 H -0.18 0.21 0.20 -0.55 8.46 8.14 1sjgA16 SER 8 HA -0.14 0.22 1.07 -0.75 4.49 4.89 1sjgA16 SER 8 HB2 -0.13 -0.09 0.05 -0.04 3.95 3.75 1sjgA16 SER 8 HB3 -0.12 0.16 0.20 -0.04 3.93 4.13 1sjgA16 LEU 9 H -0.14 0.74 0.19 -0.55 8.37 8.61 1sjgA16 LEU 9 HA -0.17 0.26 0.49 -0.75 4.35 4.17 1sjgA16 LEU 9 HB2 -0.11 0.04 0.04 -0.04 1.64 1.56 1sjgA16 LEU 9 HB3 -0.20 -0.07 0.09 -0.04 1.64 1.42 1sjgA16 LEU 9 HG -0.09 0.08 0.03 -0.04 1.64 1.62 1sjgA16 LEU 9 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 1sjgA16 LEU 9 HD23 -0.26 -0.03 -0.09 -0.04 0.89 0.47 1sjgA16 ASP 10 H -0.27 0.09 -0.23 -0.55 8.40 7.45 1sjgA16 ASP 10 HA -0.96 0.13 0.40 -0.75 4.63 3.45 1sjgA16 ASP 10 HB2 -0.19 0.05 0.07 -0.04 2.71 2.59 1sjgA16 ASP 10 HB3 -0.26 -0.02 0.05 -0.04 2.70 2.43 1sjgA16 ASP 11 H -0.21 0.27 -0.73 -0.55 8.40 7.19 1sjgA16 ASP 11 HA 0.05 0.15 0.79 -0.75 4.63 4.87 1sjgA16 ASP 11 HB2 0.02 0.10 0.18 -0.04 2.71 2.97 1sjgA16 ASP 11 HB3 0.21 0.01 -0.01 -0.04 2.70 2.88 1sjgA16 ILE 12 H -0.08 0.33 0.06 -0.55 8.25 8.01 1sjgA16 ILE 12 HA 0.19 0.12 0.97 -0.75 4.18 4.70 1sjgA16 ILE 12 HB 0.13 0.11 -0.18 -0.04 1.89 1.91 1sjgA16 ILE 12 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.38 1sjgA16 ILE 12 HG13 0.00 -0.02 0.02 -0.04 1.21 1.18 1sjgA16 ILE 12 HG23 0.27 0.00 -0.23 -0.04 0.93 0.92 1sjgA16 ILE 12 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.63 1sjgA16 TRP 13 H 0.46 0.12 0.03 -0.55 7.97 8.03 1sjgA16 TRP 13 HA 0.03 0.17 0.42 -0.75 4.62 4.48 1sjgA16 TRP 13 HB2 0.03 0.00 0.00 -0.04 3.23 3.22 1sjgA16 TRP 13 HB3 0.03 -0.05 0.09 -0.04 3.23 3.26 1sjgA16 TRP 13 HD1 0.03 0.03 -0.06 -0.04 7.22 7.18 1sjgA16 TRP 13 HE1 0.02 0.08 -0.07 -0.04 10.20 10.18 1sjgA16 TRP 13 HE3 0.02 -0.06 0.01 -0.04 7.59 7.52 1sjgA16 TRP 13 HZ2 0.01 0.02 0.00 -0.04 7.44 7.44 1sjgA16 TRP 13 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1sjgA16 TRP 13 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1sjgA16 VAL 14 H 0.30 0.11 0.12 -0.55 8.24 8.22 1sjgA16 VAL 14 HA 0.12 0.11 0.48 -0.75 4.13 4.08 1sjgA16 VAL 14 HB 0.11 0.03 0.11 -0.04 2.12 2.33 1sjgA16 VAL 14 HG13 0.15 0.00 0.11 -0.04 0.97 1.20 1sjgA16 VAL 14 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.91 1sjgA16 GLY 15 H 0.12 0.81 0.46 -0.55 8.43 9.28 1sjgA16 GLY 15 HA2 0.09 -0.11 0.40 -0.51 4.01 3.89 1sjgA16 GLY 15 HA3 0.08 0.10 0.75 -0.51 4.01 4.43 1sjgA16 GLU 16 H 0.15 0.58 0.01 -0.55 8.60 8.80 1sjgA16 GLU 16 HA 0.12 0.16 0.79 -0.75 4.29 4.60 1sjgA16 GLU 16 HB2 0.23 0.11 0.05 -0.04 2.09 2.44 1sjgA16 GLU 16 HB3 0.19 0.02 0.04 -0.04 1.99 2.20 1sjgA16 GLU 16 HG2 0.22 0.02 -0.37 -0.04 2.34 2.16 1sjgA16 GLU 16 HG3 0.30 -0.05 -0.02 -0.04 2.34 2.52 1sjgA16 MET 17 H 0.09 0.30 0.21 -0.55 8.47 8.53 1sjgA16 MET 17 HA 0.08 0.37 0.91 -0.75 4.52 5.13 1sjgA16 MET 17 HB2 0.00 -0.03 -0.22 -0.04 2.15 1.86 1sjgA16 MET 17 HB3 0.12 -0.03 -0.26 -0.04 2.03 1.82 1sjgA16 MET 17 HG2 0.11 0.01 -0.02 -0.04 2.63 2.69 1sjgA16 MET 17 HG3 0.04 0.05 -0.14 -0.04 2.56 2.46 1sjgA16 MET 17 HE3 0.10 0.05 -0.17 -0.04 2.10 2.05 1sjgA16 GLU 18 H 0.04 0.58 0.24 -0.55 8.60 8.90 1sjgA16 GLU 18 HA -0.10 0.03 0.25 -0.75 4.29 3.71 1sjgA16 GLU 18 HB2 -0.30 0.01 0.13 -0.04 2.09 1.88 1sjgA16 GLU 18 HB3 -0.10 0.19 0.18 -0.04 1.99 2.21 1sjgA16 GLU 18 HG2 -0.02 -0.05 -0.25 -0.04 2.34 1.98 1sjgA16 GLU 18 HG3 -1.00 0.00 -0.19 -0.04 2.34 1.11 1sjgA16 THR 19 H -0.18 0.08 0.11 -0.55 8.28 7.75 1sjgA16 THR 19 HA -0.08 0.28 0.72 -0.75 4.39 4.56 1sjgA16 THR 19 HB -0.12 0.02 0.11 -0.04 4.32 4.29 1sjgA16 THR 19 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1sjgA16 PHE 20 H 0.08 0.85 0.50 -0.55 8.34 9.22 1sjgA16 PHE 20 HA -0.02 0.15 0.77 -0.75 4.62 4.77 1sjgA16 PHE 20 HB2 -0.03 -0.04 -0.01 -0.04 3.15 3.02 1sjgA16 PHE 20 HB3 -0.03 0.09 0.04 -0.04 3.06 3.11 1sjgA16 PHE 20 HD2 -0.03 -0.00 -0.00 -0.04 7.28 7.20 1sjgA16 PHE 20 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.26 1sjgA16 PHE 20 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 1sjgA16 GLU 21 H 0.14 0.20 0.16 -0.55 8.60 8.56 1sjgA16 GLU 21 HA 0.04 0.35 1.10 -0.75 4.29 5.02 1sjgA16 GLU 21 HB2 0.02 -0.04 -0.05 -0.04 2.09 1.98 1sjgA16 GLU 21 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 1sjgA16 GLU 21 HG2 -0.01 0.25 -0.14 -0.04 2.34 2.40 1sjgA16 GLU 21 HG3 -0.01 -0.04 -0.32 -0.04 2.34 1.94 1sjgA16 THR 22 H -0.02 0.59 0.25 -0.55 8.28 8.56 1sjgA16 THR 22 HA -0.04 0.23 0.61 -0.75 4.39 4.44 1sjgA16 THR 22 HB -0.10 -0.04 0.14 -0.04 4.32 4.29 1sjgA16 THR 22 HG23 -0.09 0.10 -0.05 -0.04 1.22 1.14 1sjgA16 SER 23 H -0.06 0.20 0.16 -0.55 8.46 8.22 1sjgA16 SER 23 HA -0.03 0.19 0.44 -0.75 4.49 4.34 1sjgA16 SER 23 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 1sjgA16 SER 23 HB3 -0.03 0.05 0.12 -0.04 3.93 4.03 1sjgA16 ASP 24 H -0.07 -0.06 -0.33 -0.55 8.40 7.39 1sjgA16 ASP 24 HA -0.05 0.23 0.67 -0.75 4.63 4.72 1sjgA16 ASP 24 HB2 -0.08 -0.02 0.01 -0.04 2.71 2.58 1sjgA16 ASP 24 HB3 -0.10 -0.08 -0.04 -0.04 2.70 2.45 1sjgA16 GLY 25 H -0.06 0.14 -0.48 -0.55 8.43 7.49 1sjgA16 GLY 25 HA2 -0.04 0.10 0.20 -0.51 4.01 3.76 1sjgA16 GLY 25 HA3 -0.05 0.20 0.67 -0.51 4.01 4.32 1sjgA16 THR 26 H -0.09 -0.11 -0.04 -0.55 8.28 7.49 1sjgA16 THR 26 HA -0.28 0.19 0.66 -0.75 4.39 4.21 1sjgA16 THR 26 HB -0.11 -0.09 0.01 -0.04 4.32 4.09 1sjgA16 THR 26 HG23 -0.10 0.05 -0.12 -0.04 1.22 1.02 1sjgA16 GLU 27 H -0.09 0.21 0.18 -0.55 8.60 8.35 1sjgA16 GLU 27 HA 0.04 0.25 0.90 -0.75 4.29 4.73 1sjgA16 GLU 27 HB2 0.19 0.04 0.17 -0.04 2.09 2.45 1sjgA16 GLU 27 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 1sjgA16 GLU 27 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 1sjgA16 GLU 27 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.26 1sjgA16 VAL 28 H 0.07 0.83 0.40 -0.55 8.24 8.99 1sjgA16 VAL 28 HA 0.10 -0.07 0.87 -0.75 4.13 4.27 1sjgA16 VAL 28 HB 0.09 0.03 -0.14 -0.04 2.12 2.06 1sjgA16 VAL 28 HG13 0.14 -0.00 -0.54 -0.04 0.97 0.52 1sjgA16 VAL 28 HG23 0.16 0.01 -0.44 -0.04 0.95 0.63 1sjgA16 LEU 29 H -0.08 0.86 0.11 -0.55 8.37 8.71 1sjgA16 LEU 29 HA -0.08 0.12 0.56 -0.75 4.35 4.20 1sjgA16 LEU 29 HB2 -0.09 -0.14 -0.12 -0.04 1.64 1.25 1sjgA16 LEU 29 HB3 -0.36 0.13 0.03 -0.04 1.64 1.40 1sjgA16 LEU 29 HG -0.09 -0.08 -0.33 -0.04 1.64 1.10 1sjgA16 LEU 29 HD13 0.02 -0.02 -0.37 -0.04 0.93 0.52 1sjgA16 LEU 29 HD23 -0.31 0.02 -0.49 -0.04 0.89 0.08 1sjgA16 ILE 30 H 0.07 0.70 0.24 -0.55 8.25 8.71 1sjgA16 ILE 30 HA -0.10 0.24 1.01 -0.75 4.18 4.58 1sjgA16 ILE 30 HB 0.29 -0.01 0.09 -0.04 1.89 2.22 1sjgA16 ILE 30 HG12 0.25 0.04 -0.15 -0.04 1.49 1.59 1sjgA16 ILE 30 HG13 -0.03 -0.04 -0.14 -0.04 1.21 0.97 1sjgA16 ILE 30 HG23 -0.01 -0.00 -0.24 -0.04 0.93 0.64 1sjgA16 ILE 30 HD13 0.02 0.00 -0.24 -0.04 0.88 0.62 1sjgA16 VAL 31 H -0.10 0.74 0.29 -0.55 8.24 8.63 1sjgA16 VAL 31 HA 0.07 0.27 1.09 -0.75 4.13 4.82 1sjgA16 VAL 31 HB -0.01 -0.05 -0.21 -0.04 2.12 1.81 1sjgA16 VAL 31 HG13 0.14 0.01 -0.03 -0.04 0.97 1.05 1sjgA16 VAL 31 HG23 0.32 -0.00 -0.38 -0.04 0.95 0.85 1sjgA16 ASN 32 H 0.11 0.76 0.17 -0.55 8.53 9.03 1sjgA16 ASN 32 HA 0.09 0.11 0.94 -0.75 4.76 5.15 1sjgA16 ASN 32 HB2 0.05 0.00 -0.09 -0.04 2.88 2.80 1sjgA16 ASN 32 HB3 0.09 0.13 0.07 -0.04 2.79 3.04 1sjgA16 ASN 32 HD21 -0.01 0.11 -0.08 -0.04 7.03 7.01 1sjgA16 ASN 32 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.57 1sjgA16 SER 33 H 0.15 0.58 -0.30 -0.55 8.46 8.34 1sjgA16 SER 33 HA 0.12 0.09 0.92 -0.75 4.49 4.87 1sjgA16 SER 33 HB2 0.23 0.27 -0.17 -0.04 3.95 4.25 1sjgA16 SER 33 HB3 0.15 -0.26 0.04 -0.04 3.93 3.82 1sjgA16 GLU 34 H 0.08 0.15 0.11 -0.55 8.60 8.39 1sjgA16 GLU 34 HA 0.06 0.19 0.64 -0.75 4.29 4.42 1sjgA16 GLU 34 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 1sjgA16 GLU 34 HB3 0.05 -0.06 0.16 -0.04 1.99 2.10 1sjgA16 GLU 34 HG2 0.04 0.02 0.04 -0.04 2.34 2.41 1sjgA16 GLU 34 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1sjgA16 GLU 35 H 0.06 0.01 0.07 -0.55 8.60 8.20 1sjgA16 GLU 35 HA 0.05 0.16 0.32 -0.75 4.29 4.06 1sjgA16 GLU 35 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1sjgA16 GLU 35 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 1sjgA16 GLU 35 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1sjgA16 GLU 35 HG3 0.03 -0.10 0.07 -0.04 2.34 2.30 1sjgA16 HIS 36 H 0.16 -0.04 -0.08 -0.55 8.41 7.90 1sjgA16 HIS 36 HA 0.05 0.18 0.56 -0.75 4.63 4.66 1sjgA16 HIS 36 HB2 0.05 0.00 0.04 -0.04 3.26 3.31 1sjgA16 HIS 36 HB3 0.12 -0.02 0.04 -0.04 3.20 3.30 1sjgA16 HIS 36 HD2 0.24 0.06 -0.12 -0.04 6.97 7.10 1sjgA16 HIS 36 HE1 0.07 -0.07 0.04 -0.04 7.75 7.75 1sjgA16 GLY 37 H 0.10 -0.06 -0.89 -0.55 8.43 7.03 1sjgA16 GLY 37 HA2 0.06 0.13 0.26 -0.51 4.01 3.94 1sjgA16 GLY 37 HA3 0.02 0.11 0.33 -0.51 4.01 3.97 1sjgA16 VAL 38 H 0.05 0.11 0.17 -0.55 8.24 8.02 1sjgA16 VAL 38 HA 0.10 0.16 0.99 -0.75 4.13 4.63 1sjgA16 VAL 38 HB 0.05 -0.06 0.08 -0.04 2.12 2.14 1sjgA16 VAL 38 HG13 0.05 -0.00 0.00 -0.04 0.97 0.97 1sjgA16 VAL 38 HG23 0.04 0.01 -0.23 -0.04 0.95 0.73 1sjgA16 LYS 39 H 0.11 0.67 0.37 -0.55 8.42 9.02 1sjgA16 LYS 39 HA 0.11 0.18 0.83 -0.75 4.32 4.69 1sjgA16 LYS 39 HB2 0.31 -0.06 0.02 -0.04 1.87 2.10 1sjgA16 LYS 39 HB3 0.40 -0.04 -0.12 -0.04 1.79 1.99 1sjgA16 LYS 39 HG2 0.23 0.15 -0.47 -0.04 1.46 1.33 1sjgA16 LYS 39 HG3 0.51 -0.11 -0.16 -0.04 1.46 1.66 1sjgA16 LYS 39 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.50 1sjgA16 LYS 39 HD3 0.13 -0.04 -0.06 -0.04 1.68 1.67 1sjgA16 LYS 39 HE2 0.08 0.08 0.14 -0.04 2.99 3.24 1sjgA16 LYS 39 HE3 0.01 0.02 -0.17 -0.04 2.99 2.81 1sjgA16 ALA 40 H 0.10 0.30 0.12 -0.55 8.40 8.37 1sjgA16 ALA 40 HA -0.13 0.22 0.93 -0.75 4.34 4.61 1sjgA16 ALA 40 HB3 0.13 0.04 -0.05 -0.04 1.41 1.48 1sjgA16 TYR 41 H -0.49 0.59 0.15 -0.55 8.29 7.99 1sjgA16 TYR 41 HA -0.23 0.46 0.99 -0.75 4.56 5.02 1sjgA16 TYR 41 HB2 -0.10 -0.03 -0.07 -0.04 3.06 2.82 1sjgA16 TYR 41 HB3 -0.11 0.07 -0.21 -0.04 2.98 2.69 1sjgA16 TYR 41 HD2 -0.09 0.06 -0.27 -0.04 7.15 6.81 1sjgA16 TYR 41 HE2 -0.17 0.00 -0.18 -0.04 6.85 6.46 1sjgA16 GLN 42 H -0.02 0.11 0.22 -0.55 8.47 8.24 1sjgA16 GLN 42 HA 0.21 0.11 0.49 -0.75 4.36 4.42 1sjgA16 GLN 42 HB2 0.08 0.02 0.08 -0.04 2.15 2.28 1sjgA16 GLN 42 HB3 0.25 0.10 0.01 -0.04 2.02 2.34 1sjgA16 GLN 42 HG2 0.37 0.05 0.08 -0.04 2.40 2.86 1sjgA16 GLN 42 HG3 0.03 -0.18 0.24 -0.04 2.39 2.44 1sjgA16 GLN 42 HE21 0.05 -0.23 0.10 -0.04 6.97 6.86 1sjgA16 GLN 42 HE22 0.10 0.71 -0.02 -0.04 7.69 8.45 1sjgA16 ALA 43 H 0.14 0.79 0.09 -0.55 8.40 8.88 1sjgA16 ALA 43 HA -0.01 0.21 0.89 -0.75 4.34 4.68 1sjgA16 ALA 43 HB3 -0.00 -0.07 -0.16 -0.04 1.41 1.14 1sjgA16 MET 44 H -0.06 0.37 -0.18 -0.55 8.47 8.07 1sjgA16 MET 44 HA -0.05 0.23 0.88 -0.75 4.52 4.83 1sjgA16 MET 44 HB2 -0.19 -0.03 -0.04 -0.04 2.15 1.85 1sjgA16 MET 44 HB3 -0.14 0.00 -0.02 -0.04 2.03 1.84 1sjgA16 MET 44 HG2 -0.19 -0.02 -0.21 -0.04 2.63 2.17 1sjgA16 MET 44 HG3 -0.68 0.28 0.03 -0.04 2.56 2.14 1sjgA16 MET 44 HE3 0.13 -0.01 0.06 -0.04 2.10 2.24 1sjgA16 CYS 45 H -0.03 0.27 -0.04 -0.55 8.50 8.15 1sjgA16 CYS 45 HA 0.02 0.10 0.30 -0.75 4.58 4.24 1sjgA16 CYS 45 HB2 -0.02 0.13 0.20 -0.04 2.97 3.24 1sjgA16 CYS 45 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.95 1sjgA16 PRO 46 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1sjgA16 PRO 46 HB2 0.01 0.06 0.13 -0.04 2.28 2.45 1sjgA16 PRO 46 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1sjgA16 PRO 46 HG2 0.00 0.06 -0.01 -0.04 2.03 2.04 1sjgA16 PRO 46 HG3 -0.02 0.09 0.04 -0.04 2.03 2.09 1sjgA16 PRO 46 HD2 0.04 0.12 0.02 -0.04 3.68 3.82 1sjgA16 PRO 46 HD3 -0.01 0.12 0.04 -0.04 3.65 3.76 1sjgA16 HIS 47 H 0.14 0.04 -1.08 -0.55 8.41 6.96 1sjgA16 HIS 47 HA 0.02 0.16 0.46 -0.75 4.63 4.51 1sjgA16 HIS 47 HB2 0.07 -0.03 -0.03 -0.04 3.26 3.23 1sjgA16 HIS 47 HB3 0.04 -0.08 0.02 -0.04 3.20 3.14 1sjgA16 HIS 47 HD2 -0.01 0.04 -0.09 -0.04 6.97 6.85 1sjgA16 HIS 47 HE1 -0.44 0.00 -0.04 -0.04 7.75 7.23 1sjgA16 GLN 48 H 0.09 0.04 -0.18 -0.55 8.47 7.88 1sjgA16 GLN 48 HA 0.05 0.24 0.75 -0.75 4.36 4.64 1sjgA16 GLN 48 HB2 -0.06 0.10 -0.12 -0.04 2.15 2.03 1sjgA16 GLN 48 HB3 -0.06 -0.10 0.09 -0.04 2.02 1.90 1sjgA16 GLN 48 HG2 -0.01 -0.02 -0.20 -0.04 2.40 2.13 1sjgA16 GLN 48 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.34 1sjgA16 GLN 48 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1sjgA16 GLN 48 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 1sjgA16 GLU 49 H -0.00 0.13 0.08 -0.55 8.60 8.26 1sjgA16 GLU 49 HA 0.00 0.17 0.91 -0.75 4.29 4.62 1sjgA16 GLU 49 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 1sjgA16 GLU 49 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1sjgA16 GLU 49 HG2 -0.01 0.08 0.00 -0.04 2.34 2.36 1sjgA16 GLU 49 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.05 1sjgA16 ILE 50 H 0.01 0.22 0.11 -0.55 8.25 8.04 1sjgA16 ILE 50 HA 0.01 0.26 0.28 -0.75 4.18 3.98 1sjgA16 ILE 50 HB 0.02 0.06 0.06 -0.04 1.89 1.99 1sjgA16 ILE 50 HG12 0.02 -0.00 -0.10 -0.04 1.49 1.36 1sjgA16 ILE 50 HG13 0.02 -0.04 0.02 -0.04 1.21 1.17 1sjgA16 ILE 50 HG23 0.01 0.00 -0.00 -0.04 0.93 0.90 1sjgA16 ILE 50 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1sjgA16 LEU 51 H -0.01 0.05 -0.36 -0.55 8.37 7.50 1sjgA16 LEU 51 HA -0.02 0.13 0.56 -0.75 4.35 4.26 1sjgA16 LEU 51 HB2 -0.03 0.03 0.10 -0.04 1.64 1.71 1sjgA16 LEU 51 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.51 1sjgA16 LEU 51 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 1sjgA16 LEU 51 HD13 -0.04 0.02 0.00 -0.04 0.93 0.88 1sjgA16 LEU 51 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.76 1sjgA16 LEU 52 H -0.03 0.40 0.01 -0.55 8.37 8.20 1sjgA16 LEU 52 HA -0.04 0.13 0.17 -0.75 4.35 3.85 1sjgA16 LEU 52 HB2 -0.06 0.01 -0.27 -0.04 1.64 1.28 1sjgA16 LEU 52 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 1sjgA16 LEU 52 HG -0.17 0.08 -0.11 -0.04 1.64 1.40 1sjgA16 LEU 52 HD13 -0.22 -0.02 0.02 -0.04 0.93 0.66 1sjgA16 LEU 52 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 1sjgA16 SER 53 H -0.04 0.01 -0.47 -0.55 8.46 7.41 1sjgA16 SER 53 HA -0.03 0.08 0.08 -0.75 4.49 3.88 1sjgA16 SER 53 HB2 -0.06 0.16 -0.06 -0.04 3.95 3.95 1sjgA16 SER 53 HB3 -0.07 -0.03 -0.10 -0.04 3.93 3.68 1sjgA16 GLU 54 H -0.02 0.43 -0.67 -0.55 8.60 7.79 1sjgA16 GLU 54 HA -0.01 0.15 0.60 -0.75 4.29 4.28 1sjgA16 GLU 54 HB2 -0.02 0.11 0.04 -0.04 2.09 2.19 1sjgA16 GLU 54 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 1sjgA16 GLU 54 HG2 -0.03 -0.13 -0.06 -0.04 2.34 2.08 1sjgA16 GLU 54 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.25 1sjgA16 GLY 55 H -0.01 0.39 -0.51 -0.55 8.43 7.75 1sjgA16 GLY 55 HA2 0.01 0.04 0.68 -0.51 4.01 4.23 1sjgA16 GLY 55 HA3 0.00 0.11 0.44 -0.51 4.01 4.05 1sjgA16 SER 56 H 0.04 0.55 0.33 -0.55 8.46 8.83 1sjgA16 SER 56 HA 0.07 0.14 0.44 -0.75 4.49 4.39 1sjgA16 SER 56 HB2 0.04 0.19 -0.08 -0.04 3.95 4.06 1sjgA16 SER 56 HB3 0.05 -0.06 -0.03 -0.04 3.93 3.86 1sjgA16 TYR 57 H 0.14 0.26 0.09 -0.55 8.29 8.23 1sjgA16 TYR 57 HA 0.01 0.31 0.98 -0.75 4.56 5.11 1sjgA16 TYR 57 HB2 0.05 0.02 -0.20 -0.04 3.06 2.89 1sjgA16 TYR 57 HB3 0.04 0.04 0.04 -0.04 2.98 3.06 1sjgA16 TYR 57 HD2 0.03 0.14 -0.32 -0.04 7.15 6.95 1sjgA16 TYR 57 HE2 -0.04 -0.07 -0.35 -0.04 6.85 6.35 1sjgA16 GLU 58 H 0.06 0.81 0.19 -0.55 8.60 9.12 1sjgA16 GLU 58 HA -0.12 0.22 1.05 -0.75 4.29 4.68 1sjgA16 GLU 58 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.24 1sjgA16 GLU 58 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1sjgA16 GLU 58 HG2 -0.00 0.07 -0.11 -0.04 2.34 2.25 1sjgA16 GLU 58 HG3 0.03 -0.03 -0.26 -0.04 2.34 2.05 1sjgA16 GLY 59 H -0.30 0.28 0.02 -0.55 8.43 7.87 1sjgA16 GLY 59 HA2 -0.22 0.03 0.39 -0.51 4.01 3.70 1sjgA16 GLY 59 HA3 -0.15 0.08 0.39 -0.51 4.01 3.82 1sjgA16 GLY 60 H -0.16 0.58 0.49 -0.55 8.43 8.79 1sjgA16 GLY 60 HA2 -0.20 0.13 0.55 -0.51 4.01 3.98 1sjgA16 GLY 60 HA3 -0.11 0.02 0.34 -0.51 4.01 3.76 1sjgA16 VAL 61 H -0.05 0.35 -0.01 -0.55 8.24 7.97 1sjgA16 VAL 61 HA 0.08 0.18 1.11 -0.75 4.13 4.75 1sjgA16 VAL 61 HB 0.04 0.00 0.22 -0.04 2.12 2.34 1sjgA16 VAL 61 HG13 0.07 0.02 -0.07 -0.04 0.97 0.94 1sjgA16 VAL 61 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1sjgA16 ILE 62 H 0.10 0.56 0.37 -0.55 8.25 8.73 1sjgA16 ILE 62 HA 0.13 0.21 0.87 -0.75 4.18 4.64 1sjgA16 ILE 62 HB 0.12 -0.03 -0.02 -0.04 1.89 1.93 1sjgA16 ILE 62 HG12 -0.15 -0.15 -0.12 -0.04 1.49 1.02 1sjgA16 ILE 62 HG13 -0.33 -0.01 -0.20 -0.04 1.21 0.63 1sjgA16 ILE 62 HG23 -0.23 0.01 -0.21 -0.04 0.93 0.47 1sjgA16 ILE 62 HD13 -0.49 0.03 -0.16 -0.04 0.88 0.22 1sjgA16 THR 63 H 0.06 0.80 0.40 -0.55 8.28 9.00 1sjgA16 THR 63 HA 0.07 0.19 0.90 -0.75 4.39 4.80 1sjgA16 THR 63 HB 0.06 -0.03 0.11 -0.04 4.32 4.43 1sjgA16 THR 63 HG23 0.08 0.06 -0.09 -0.04 1.22 1.23 1sjgA16 CYS 64 H 0.06 0.23 -0.01 -0.55 8.50 8.23 1sjgA16 CYS 64 HA -0.01 0.16 0.47 -0.75 4.58 4.44 1sjgA16 CYS 64 HB2 0.04 0.09 0.00 -0.04 2.97 3.07 1sjgA16 CYS 64 HB3 0.14 -0.18 0.07 -0.04 2.97 2.95 1sjgA16 ARG 65 H 0.04 0.17 0.03 -0.55 8.46 8.16 1sjgA16 ARG 65 HA -0.00 0.28 0.75 -0.75 4.34 4.61 1sjgA16 ARG 65 HB2 -0.01 0.10 -0.05 -0.04 1.90 1.90 1sjgA16 ARG 65 HB3 -0.05 -0.09 0.18 -0.04 1.80 1.80 1sjgA16 ARG 65 HG2 -0.03 -0.17 0.03 -0.04 1.67 1.46 1sjgA16 ARG 65 HG3 -0.06 0.03 -0.11 -0.04 1.67 1.49 1sjgA16 ARG 65 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 1sjgA16 ARG 65 HD3 -0.01 0.13 -0.09 -0.04 3.22 3.20 1sjgA16 ALA 66 H 0.01 0.32 0.10 -0.55 8.40 8.28 1sjgA16 ALA 66 HA 0.01 0.05 0.27 -0.75 4.34 3.92 1sjgA16 ALA 66 HB3 -0.06 0.07 0.06 -0.04 1.41 1.44 1sjgA16 HIS 67 H 0.11 0.00 -0.54 -0.55 8.41 7.44 1sjgA16 HIS 67 HA 0.06 0.27 0.63 -0.75 4.63 4.83 1sjgA16 HIS 67 HB2 0.03 -0.03 -0.16 -0.04 3.26 3.06 1sjgA16 HIS 67 HB3 0.11 0.00 -0.18 -0.04 3.20 3.09 1sjgA16 HIS 67 HD2 0.20 -0.02 0.14 -0.04 6.97 7.24 1sjgA16 HIS 67 HE1 0.14 0.01 -0.01 -0.04 7.75 7.85 1sjgA16 LEU 68 H 0.14 -0.06 -0.19 -0.55 8.37 7.72 1sjgA16 LEU 68 HA 0.11 0.01 0.29 -0.75 4.35 4.01 1sjgA16 LEU 68 HB2 0.13 0.19 -0.16 -0.04 1.64 1.77 1sjgA16 LEU 68 HB3 0.08 -0.00 -0.07 -0.04 1.64 1.61 1sjgA16 LEU 68 HG 0.05 -0.01 -0.06 -0.04 1.64 1.57 1sjgA16 LEU 68 HD13 0.05 -0.02 -0.34 -0.04 0.93 0.58 1sjgA16 LEU 68 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1sjgA16 TRP 69 H 0.34 0.51 -0.21 -0.55 7.97 8.06 1sjgA16 TRP 69 HA 0.02 0.12 0.39 -0.75 4.62 4.40 1sjgA16 TRP 69 HB2 0.04 0.06 0.11 -0.04 3.23 3.40 1sjgA16 TRP 69 HB3 -0.05 -0.02 -0.00 -0.04 3.23 3.13 1sjgA16 TRP 69 HD1 0.01 0.07 0.15 -0.04 7.22 7.41 1sjgA16 TRP 69 HE1 -0.01 0.01 0.01 -0.04 10.20 10.17 1sjgA16 TRP 69 HE3 0.02 -0.02 0.02 -0.04 7.59 7.56 1sjgA16 TRP 69 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.37 1sjgA16 TRP 69 HZ3 0.01 0.00 0.02 -0.04 7.13 7.12 1sjgA16 TRP 69 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 1sjgA16 THR 70 H -0.09 0.09 0.16 -0.55 8.28 7.89 1sjgA16 THR 70 HA 0.08 0.29 0.55 -0.75 4.39 4.56 1sjgA16 THR 70 HB 0.02 0.03 0.08 -0.04 4.32 4.41 1sjgA16 THR 70 HG23 0.19 0.01 -0.02 -0.04 1.22 1.36 1sjgA16 PHE 71 H 0.09 0.78 0.45 -0.55 8.34 9.10 1sjgA16 PHE 71 HA -0.19 -0.25 1.03 -0.75 4.62 4.45 1sjgA16 PHE 71 HB2 -0.13 0.14 -0.09 -0.04 3.15 3.03 1sjgA16 PHE 71 HB3 -0.10 -0.07 -0.06 -0.04 3.06 2.80 1sjgA16 PHE 71 HD2 -0.15 0.04 -0.20 -0.04 7.28 6.93 1sjgA16 PHE 71 HE2 -0.12 -0.03 -0.33 -0.04 7.38 6.86 1sjgA16 PHE 71 HZ -0.08 -0.03 -0.55 -0.04 7.32 6.63 1sjgA16 ASN 72 H -0.39 0.48 0.30 -0.55 8.53 8.38 1sjgA16 ASN 72 HA 0.01 0.16 1.22 -0.75 4.76 5.39 1sjgA16 ASN 72 HB2 -0.07 0.04 -0.00 -0.04 2.88 2.81 1sjgA16 ASN 72 HB3 -0.12 0.16 0.20 -0.04 2.79 2.99 1sjgA16 ASN 72 HD21 0.02 0.01 0.06 -0.04 7.03 7.09 1sjgA16 ASN 72 HD22 0.01 0.15 0.15 -0.04 7.74 8.01 1sjgA16 ASP 73 H -0.07 0.25 0.11 -0.55 8.40 8.14 1sjgA16 ASP 73 HA -0.28 0.09 0.29 -0.75 4.63 3.97 1sjgA16 ASP 73 HB2 -1.19 0.06 -0.09 -0.04 2.71 1.45 1sjgA16 ASP 73 HB3 -0.84 0.01 -0.07 -0.04 2.70 1.76 1sjgA16 GLY 74 H 0.01 0.09 -0.03 -0.55 8.43 7.95 1sjgA16 GLY 74 HA2 0.14 0.13 0.27 -0.51 4.01 4.04 1sjgA16 GLY 74 HA3 0.13 0.05 0.30 -0.51 4.01 3.98 1sjgA16 THR 75 H -0.03 0.00 -0.31 -0.55 8.28 7.40 1sjgA16 THR 75 HA -0.04 0.24 0.79 -0.75 4.39 4.62 1sjgA16 THR 75 HB 0.02 -0.01 -0.00 -0.04 4.32 4.29 1sjgA16 THR 75 HG23 0.11 0.02 0.03 -0.04 1.22 1.33 1sjgA16 GLY 76 H -0.12 -0.03 -0.41 -0.55 8.43 7.32 1sjgA16 GLY 76 HA2 -0.12 -0.05 0.25 -0.51 4.01 3.57 1sjgA16 GLY 76 HA3 -0.26 0.13 0.40 -0.51 4.01 3.77 1sjgA16 HIS 77 H -0.18 0.41 0.12 -0.55 8.41 8.22 1sjgA16 HIS 77 HA -0.22 0.09 0.94 -0.75 4.63 4.68 1sjgA16 HIS 77 HB2 -0.19 -0.10 -0.05 -0.04 3.26 2.88 1sjgA16 HIS 77 HB3 -0.21 0.13 0.03 -0.04 3.20 3.11 1sjgA16 HIS 77 HD2 -0.08 -0.02 0.08 -0.04 6.97 6.91 1sjgA16 HIS 77 HE1 -0.04 -0.04 -0.00 -0.04 7.75 7.62 1sjgA16 GLY 78 H -0.53 0.60 0.33 -0.55 8.43 8.28 1sjgA16 GLY 78 HA2 -1.73 -0.20 0.92 -0.51 4.01 2.49 1sjgA16 GLY 78 HA3 -1.28 0.10 0.28 -0.51 4.01 2.60 1sjgA16 ILE 79 H -0.53 0.06 0.35 -0.55 8.25 7.58 1sjgA16 ILE 79 HA -0.41 0.15 0.74 -0.75 4.18 3.92 1sjgA16 ILE 79 HB -0.56 0.20 0.05 -0.04 1.89 1.54 1sjgA16 ILE 79 HG12 -0.22 0.05 -0.02 -0.04 1.49 1.26 1sjgA16 ILE 79 HG13 -0.27 -0.10 -0.02 -0.04 1.21 0.77 1sjgA16 ILE 79 HG23 -0.58 -0.01 -0.02 -0.04 0.93 0.28 1sjgA16 ILE 79 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 1sjgA16 ASN 80 H -0.52 0.48 0.33 -0.55 8.53 8.28 1sjgA16 ASN 80 HA -0.42 0.11 0.29 -0.75 4.76 3.99 1sjgA16 ASN 80 HB2 -1.23 0.04 -0.10 -0.04 2.88 1.55 1sjgA16 ASN 80 HB3 -0.42 0.03 -0.11 -0.04 2.79 2.26 1sjgA16 ASN 80 HD21 0.21 0.08 0.05 -0.04 7.03 7.33 1sjgA16 ASN 80 HD22 0.32 0.01 0.04 -0.04 7.74 8.07 1sjgA16 PRO 81 HA -0.09 0.15 0.32 -0.51 4.44 4.31 1sjgA16 PRO 81 HB2 0.01 -0.09 -0.07 -0.04 2.28 2.08 1sjgA16 PRO 81 HB3 0.08 0.10 0.11 -0.04 2.02 2.27 1sjgA16 PRO 81 HG2 0.10 0.07 0.05 -0.04 2.03 2.21 1sjgA16 PRO 81 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1sjgA16 PRO 81 HD2 0.14 0.07 0.22 -0.04 3.68 4.06 1sjgA16 PRO 81 HD3 0.06 0.16 0.23 -0.04 3.65 4.06 1sjgA16 ASP 82 H -0.19 0.13 -0.47 -0.55 8.40 7.33 1sjgA16 ASP 82 HA -0.28 0.41 0.11 -0.75 4.63 4.11 1sjgA16 ASP 82 HB2 -0.27 0.23 -0.21 -0.04 2.71 2.42 1sjgA16 ASP 82 HB3 -0.12 0.10 0.33 -0.04 2.70 2.97 1sjgA16 ASP 83 H -0.05 0.26 -0.76 -0.55 8.40 7.29 1sjgA16 ASP 83 HA -0.03 0.07 0.33 -0.75 4.63 4.24 1sjgA16 ASP 83 HB2 0.01 -0.09 -0.04 -0.04 2.71 2.55 1sjgA16 ASP 83 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1sjgA16 CYS 84 H 0.01 -0.13 -0.38 -0.55 8.50 7.45 1sjgA16 CYS 84 HA 0.06 0.43 0.82 -0.75 4.58 5.13 1sjgA16 CYS 84 HB2 0.32 -0.12 0.01 -0.04 2.97 3.13 1sjgA16 CYS 84 HB3 0.17 0.12 0.06 -0.04 2.97 3.27 1sjgA16 CYS 85 H 0.10 0.88 0.34 -0.55 8.50 9.28 1sjgA16 CYS 85 HA 0.05 -0.10 0.61 -0.75 4.58 4.39 1sjgA16 CYS 85 HB2 0.08 -0.13 0.03 -0.04 2.97 2.91 1sjgA16 CYS 85 HB3 0.07 0.35 0.36 -0.04 2.97 3.70 1sjgA16 LEU 86 H -0.01 0.76 0.08 -0.55 8.37 8.66 1sjgA16 LEU 86 HA 0.04 0.21 0.94 -0.75 4.35 4.78 1sjgA16 LEU 86 HB2 0.02 -0.01 -0.10 -0.04 1.64 1.51 1sjgA16 LEU 86 HB3 0.03 -0.19 0.09 -0.04 1.64 1.53 1sjgA16 LEU 86 HG 0.34 -0.09 -0.46 -0.04 1.64 1.39 1sjgA16 LEU 86 HD13 -0.16 0.00 -0.19 -0.04 0.93 0.54 1sjgA16 LEU 86 HD23 -0.02 0.13 -0.19 -0.04 0.89 0.76 1sjgA16 ALA 87 H -0.16 0.04 0.22 -0.55 8.40 7.96 1sjgA16 ALA 87 HA -0.19 0.26 0.92 -0.75 4.34 4.58 1sjgA16 ALA 87 HB3 -0.26 -0.00 0.08 -0.04 1.41 1.18 1sjgA16 GLU 88 H -0.16 0.24 0.05 -0.55 8.60 8.18 1sjgA16 GLU 88 HA -0.08 0.30 0.87 -0.75 4.29 4.63 1sjgA16 GLU 88 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 1sjgA16 GLU 88 HB3 -0.03 0.01 0.17 -0.04 1.99 2.11 1sjgA16 GLU 88 HG2 0.18 -0.11 -0.08 -0.04 2.34 2.29 1sjgA16 GLU 88 HG3 0.06 0.06 -0.03 -0.04 2.34 2.39 1sjgA16 TYR 89 H -0.14 0.78 0.39 -0.55 8.29 8.77 1sjgA16 TYR 89 HA 0.00 0.10 0.48 -0.75 4.56 4.38 1sjgA16 TYR 89 HB2 0.01 -0.13 -0.02 -0.04 3.06 2.87 1sjgA16 TYR 89 HB3 -0.02 0.28 0.01 -0.04 2.98 3.21 1sjgA16 TYR 89 HD2 0.00 -0.02 -0.16 -0.04 7.15 6.93 1sjgA16 TYR 89 HE2 0.02 -0.02 -0.22 -0.04 6.85 6.59 1sjgA16 PRO 90 HA 0.11 0.06 0.47 -0.51 4.44 4.57 1sjgA16 PRO 90 HB2 -0.09 -0.09 0.14 -0.04 2.28 2.21 1sjgA16 PRO 90 HB3 0.11 0.04 0.09 -0.04 2.02 2.21 1sjgA16 PRO 90 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 1sjgA16 PRO 90 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 1sjgA16 PRO 90 HD2 0.06 0.41 0.32 -0.04 3.68 4.43 1sjgA16 PRO 90 HD3 0.10 0.15 0.28 -0.04 3.65 4.15 1sjgA16 VAL 91 H 0.14 0.28 0.30 -0.55 8.24 8.41 1sjgA16 VAL 91 HA 0.22 0.23 1.14 -0.75 4.13 4.96 1sjgA16 VAL 91 HB 0.11 -0.01 -0.24 -0.04 2.12 1.94 1sjgA16 VAL 91 HG13 0.08 0.01 -0.25 -0.04 0.97 0.78 1sjgA16 VAL 91 HG23 0.06 -0.02 -0.31 -0.04 0.95 0.64 1sjgA16 GLU 92 H 0.19 0.94 0.37 -0.55 8.60 9.55 1sjgA16 GLU 92 HA 0.04 0.19 1.05 -0.75 4.29 4.82 1sjgA16 GLU 92 HB2 -0.05 0.01 -0.21 -0.04 2.09 1.80 1sjgA16 GLU 92 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.76 1sjgA16 GLU 92 HG2 -0.10 0.05 -0.23 -0.04 2.34 2.02 1sjgA16 GLU 92 HG3 -0.06 0.01 0.08 -0.04 2.34 2.33 1sjgA16 VAL 93 H 0.01 0.20 0.18 -0.55 8.24 8.08 1sjgA16 VAL 93 HA 0.03 0.24 1.06 -0.75 4.13 4.70 1sjgA16 VAL 93 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 1sjgA16 VAL 93 HG13 0.00 -0.00 0.09 -0.04 0.97 1.02 1sjgA16 VAL 93 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 1sjgA16 LYS 94 H 0.03 1.02 0.21 -0.55 8.42 9.13 1sjgA16 LYS 94 HA -0.03 0.15 0.86 -0.75 4.32 4.55 1sjgA16 LYS 94 HB2 0.04 -0.04 0.20 -0.04 1.87 2.03 1sjgA16 LYS 94 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1sjgA16 LYS 94 HG2 -0.20 -0.00 -0.07 -0.04 1.46 1.15 1sjgA16 LYS 94 HG3 -0.13 0.04 -0.09 -0.04 1.46 1.24 1sjgA16 LYS 94 HD2 -0.08 -0.03 -0.71 -0.04 1.69 0.84 1sjgA16 LYS 94 HD3 0.10 0.07 -0.21 -0.04 1.68 1.60 1sjgA16 LYS 94 HE2 -0.19 0.01 -0.16 -0.04 2.99 2.61 1sjgA16 LYS 94 HE3 -0.65 -0.02 -0.15 -0.04 2.99 2.13 1sjgA16 GLY 95 H -0.02 0.23 -0.03 -0.55 8.43 8.06 1sjgA16 GLY 95 HA2 -0.02 0.08 0.36 -0.51 4.01 3.91 1sjgA16 GLY 95 HA3 -0.02 0.01 0.51 -0.51 4.01 4.00 1sjgA16 ASP 96 H -0.03 0.22 0.37 -0.55 8.40 8.41 1sjgA16 ASP 96 HA -0.10 0.11 0.74 -0.75 4.63 4.63 1sjgA16 ASP 96 HB2 -0.06 0.07 0.09 -0.04 2.71 2.77 1sjgA16 ASP 96 HB3 -0.11 -0.12 0.16 -0.04 2.70 2.59 1sjgA16 ASP 97 H -0.01 0.62 0.07 -0.55 8.40 8.54 1sjgA16 ASP 97 HA -0.07 0.12 0.82 -0.75 4.63 4.74 1sjgA16 ASP 97 HB2 0.14 0.09 0.18 -0.04 2.71 3.08 1sjgA16 ASP 97 HB3 0.15 0.03 0.00 -0.04 2.70 2.84 1sjgA16 ILE 98 H -0.15 0.59 0.38 -0.55 8.25 8.52 1sjgA16 ILE 98 HA 0.06 0.28 1.14 -0.75 4.18 4.90 1sjgA16 ILE 98 HB -0.13 0.00 -0.16 -0.04 1.89 1.56 1sjgA16 ILE 98 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.27 1sjgA16 ILE 98 HG13 -0.05 -0.13 -0.76 -0.04 1.21 0.22 1sjgA16 ILE 98 HG23 -0.03 -0.00 -0.32 -0.04 0.93 0.53 1sjgA16 ILE 98 HD13 -0.05 0.01 -0.32 -0.04 0.88 0.48 1sjgA16 TYR 99 H 0.21 0.84 0.34 -0.55 8.29 9.13 1sjgA16 TYR 99 HA 0.01 0.20 0.83 -0.75 4.56 4.85 1sjgA16 TYR 99 HB2 0.02 0.03 0.00 -0.04 3.06 3.07 1sjgA16 TYR 99 HB3 0.21 -0.03 -0.33 -0.04 2.98 2.79 1sjgA16 TYR 99 HD2 0.01 0.12 -0.54 -0.04 7.15 6.70 1sjgA16 TYR 99 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.69 1sjgA16 VAL 100 H 0.12 0.85 0.37 -0.55 8.24 9.03 1sjgA16 VAL 100 HA 0.17 0.31 1.09 -0.75 4.13 4.95 1sjgA16 VAL 100 HB 0.04 -0.04 -0.23 -0.04 2.12 1.85 1sjgA16 VAL 100 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 1sjgA16 VAL 100 HG23 0.05 0.02 -0.33 -0.04 0.95 0.65 1sjgA16 SER 101 H -0.07 0.93 0.26 -0.55 8.46 9.04 1sjgA16 SER 101 HA -0.20 0.39 1.04 -0.75 4.49 4.96 1sjgA16 SER 101 HB2 -0.40 0.04 0.16 -0.04 3.95 3.71 1sjgA16 SER 101 HB3 -0.35 -0.03 -0.05 -0.04 3.93 3.46 1sjgA16 THR 102 H -0.17 0.09 0.18 -0.55 8.28 7.83 1sjgA16 THR 102 HA -0.27 0.25 0.84 -0.75 4.39 4.46 1sjgA16 THR 102 HB -0.66 0.05 -0.23 -0.04 4.32 3.44 1sjgA16 THR 102 HG23 -0.25 -0.01 -0.10 -0.04 1.22 0.82 1sjgA16 LYS 103 H -0.14 0.02 0.16 -0.55 8.42 7.91 1sjgA16 LYS 103 HA -0.09 0.17 0.77 -0.75 4.32 4.41 1sjgA16 LYS 103 HB2 -0.08 -0.05 0.13 -0.04 1.87 1.83 1sjgA16 LYS 103 HB3 -0.07 0.01 0.25 -0.04 1.79 1.94 1sjgA16 LYS 103 HG2 -0.05 0.05 -0.13 -0.04 1.46 1.29 1sjgA16 LYS 103 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1sjgA16 LYS 103 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1sjgA16 LYS 103 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1sjgA16 LYS 103 HE2 -0.04 -0.05 0.06 -0.04 2.99 2.92 1sjgA16 LYS 103 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.94 1sjgA16 GLY 104 H -0.05 0.40 0.14 -0.55 8.43 8.37 1sjgA16 GLY 104 HA2 -0.02 0.00 0.28 -0.51 4.01 3.76 1sjgA16 GLY 104 HA3 -0.03 0.19 0.76 -0.51 4.01 4.41 1sjgA16 ILE 105 H -0.03 0.11 -0.33 -0.55 8.25 7.46 1sjgA16 ILE 105 HA 0.04 0.12 0.71 -0.75 4.18 4.29 1sjgA16 ILE 105 HB 0.05 -0.00 -0.04 -0.04 1.89 1.87 1sjgA16 ILE 105 HG12 0.19 0.07 -0.27 -0.04 1.49 1.43 1sjgA16 ILE 105 HG13 0.07 -0.03 0.03 -0.04 1.21 1.24 1sjgA16 ILE 105 HG23 0.13 -0.01 -0.04 -0.04 0.93 0.98 1sjgA16 ILE 105 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 1sjgA16 LEU 106 H 0.06 0.12 0.13 -0.55 8.37 8.13 1sjgA16 LEU 106 HA 0.07 0.13 0.47 -0.75 4.35 4.27 1sjgA16 LEU 106 HB2 0.05 -0.04 0.13 -0.04 1.64 1.73 1sjgA16 LEU 106 HB3 0.05 0.10 -0.07 -0.04 1.64 1.68 1sjgA16 LEU 106 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 1sjgA16 LEU 106 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1sjgA16 LEU 106 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1sjgA16 PRO 107 HA 0.18 -0.06 0.52 -0.51 4.44 4.57 1sjgA16 PRO 107 HB2 0.16 0.06 -0.05 -0.04 2.28 2.42 1sjgA16 PRO 107 HB3 0.26 -0.04 0.07 -0.04 2.02 2.27 1sjgA16 PRO 107 HG2 0.07 -0.03 0.03 -0.04 2.03 2.07 1sjgA16 PRO 107 HG3 0.13 0.04 0.07 -0.04 2.03 2.22 1sjgA16 PRO 107 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 1sjgA16 PRO 107 HD3 0.09 0.39 0.34 -0.04 3.65 4.43 1sjgA16 ASN 108 H 0.05 0.02 -0.04 -0.55 8.53 8.02 1sjgA16 ASN 108 HA 0.05 0.14 0.60 -0.75 4.76 4.80 1sjgA16 ASN 108 HB2 0.01 0.04 -0.30 -0.04 2.88 2.59 1sjgA16 ASN 108 HB3 0.05 -0.08 0.03 -0.04 2.79 2.75 1sjgA16 ASN 108 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.94 1sjgA16 ASN 108 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.70 1sjgA16 LYS 109 H 0.05 0.12 0.12 -0.55 8.42 8.16 1sjgA16 LYS 109 HA 0.04 0.00 0.41 -0.75 4.32 4.02 1sjgA16 LYS 109 HB2 0.03 0.09 0.29 -0.04 1.87 2.24 1sjgA16 LYS 109 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 1sjgA16 LYS 109 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 1sjgA16 LYS 109 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1sjgA16 LYS 109 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 1sjgA16 LYS 109 HD3 0.04 0.03 -0.02 -0.04 1.68 1.68 1sjgA16 LYS 109 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 1sjgA16 LYS 109 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1sjgA16 ALA 110 H 0.01 0.18 0.33 -0.55 8.40 8.38 1sjgA16 ALA 110 HA -0.07 -0.03 0.45 -0.75 4.34 3.94 1sjgA16 ALA 110 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.33 1sjgA16 HIS 111 H 0.05 0.59 0.32 -0.55 8.41 8.83 1sjgA16 HIS 111 HA 0.03 0.12 0.44 -0.75 4.63 4.46 1sjgA16 HIS 111 HB2 0.06 0.02 -0.02 -0.04 3.26 3.28 1sjgA16 HIS 111 HB3 0.04 -0.02 0.09 -0.04 3.20 3.25 1sjgA16 HIS 111 HD2 0.02 0.00 0.13 -0.04 6.97 7.08 1sjgA16 HIS 111 HE1 0.05 0.15 0.03 -0.04 7.75 7.95 1sjgA16 SER 112 H 0.13 0.15 0.03 -0.55 8.46 8.22 1sjgA16 SER 112 HA 0.06 0.04 0.18 -0.75 4.49 4.02 1sjgA16 SER 112 HB2 0.06 -0.04 -0.11 -0.04 3.95 3.83 1sjgA16 SER 112 HB3 0.08 0.33 -0.11 -0.04 3.93 4.19