============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 6 1.000 47.900 -14.003 30.047 -99.200 -91.000 HIS 9 0.900 46.146 -19.733 33.924 -99.200 -91.000 PHE 17 1.000 34.864 -12.785 36.298 -99.200 -91.000 HIS 22 0.900 24.813 -17.595 33.918 -99.200 -91.000 TRP 26 1.040 21.736 -18.404 37.873 -99.200 -91.000 TRP6 26 1.020 23.027 -20.276 37.160 -99.200 -91.000 TYR 27 0.840 22.895 -20.596 44.428 -99.200 -91.000 HIS 31 0.900 16.372 -3.776 51.143 -99.200 -91.000 PHE 33 1.000 17.291 -10.974 42.549 -99.200 -91.000 PHE 34 1.000 14.101 -6.687 41.644 -99.200 -91.000 TYR 44 0.840 27.004 -15.858 31.205 -99.200 -91.000 PHE 47 1.000 34.881 -9.633 32.746 -99.200 -91.000 PHE 66 1.000 44.048 -25.305 28.280 -99.200 -91.000 PHE 72 1.000 36.817 -24.213 29.353 -99.200 -91.000 TYR 83 0.840 24.931 -19.411 47.815 -99.200 -91.000 TYR 107 0.840 42.738 -10.582 31.314 -99.200 -91.000 PHE 129 1.000 39.501 -8.641 25.973 -99.200 -91.000 HIS 136 0.900 32.883 -4.097 34.695 -99.200 -91.000 TRP 138 1.040 35.344 3.962 40.261 -99.200 -91.000 TRP6 138 1.020 34.214 4.564 38.267 -99.200 -91.000 PHE 140 1.000 30.874 -5.015 39.803 -99.200 -91.000 PHE 143 1.000 27.120 -3.133 45.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjyE1 VAL 7 HA 0.04 -0.15 0.23 -0.75 4.13 3.50 2bjyE1 VAL 7 HB 0.09 0.00 -0.10 -0.04 2.12 2.06 2bjyE1 VAL 7 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 2bjyE1 VAL 7 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 2bjyE1 ASP 8 H 0.05 0.00 0.12 -0.55 8.40 8.02 2bjyE1 ASP 8 HA 0.02 0.32 0.85 -0.75 4.63 5.05 2bjyE1 ASP 8 HB2 0.01 -0.03 0.20 -0.04 2.71 2.86 2bjyE1 ASP 8 HB3 0.02 0.15 0.04 -0.04 2.70 2.87 2bjyE1 THR 9 H 0.02 0.24 0.12 -0.55 8.28 8.12 2bjyE1 THR 9 HA 0.08 0.11 0.36 -0.75 4.39 4.19 2bjyE1 THR 9 HB 0.02 0.03 0.11 -0.04 4.32 4.44 2bjyE1 THR 9 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 2bjyE1 LYS 10 H 0.03 0.14 -0.11 -0.55 8.42 7.92 2bjyE1 LYS 10 HA 0.01 0.09 0.35 -0.75 4.32 4.02 2bjyE1 LYS 10 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2bjyE1 LYS 10 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.75 2bjyE1 LYS 10 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 2bjyE1 LYS 10 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2bjyE1 LYS 10 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2bjyE1 LYS 10 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.51 2bjyE1 LYS 10 HE2 -0.01 0.29 -0.10 -0.04 2.99 3.13 2bjyE1 LYS 10 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 2bjyE1 GLU 11 H 0.05 0.05 -0.25 -0.55 8.60 7.91 2bjyE1 GLU 11 HA 0.02 0.07 0.34 -0.75 4.29 3.96 2bjyE1 GLU 11 HB2 0.07 -0.07 0.14 -0.04 2.09 2.19 2bjyE1 GLU 11 HB3 0.09 0.08 0.09 -0.04 1.99 2.21 2bjyE1 GLU 11 HG2 0.02 0.02 -0.05 -0.04 2.34 2.28 2bjyE1 GLU 11 HG3 0.03 -0.08 0.03 -0.04 2.34 2.27 2bjyE1 PHE 12 H 0.19 0.49 -0.22 -0.55 8.34 8.25 2bjyE1 PHE 12 HA 0.05 0.06 0.34 -0.75 4.62 4.32 2bjyE1 PHE 12 HB2 -0.00 0.05 -0.02 -0.04 3.15 3.14 2bjyE1 PHE 12 HB3 -0.00 0.06 0.10 -0.04 3.06 3.17 2bjyE1 PHE 12 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 2bjyE1 PHE 12 HE2 -0.08 0.04 -0.06 -0.04 7.38 7.24 2bjyE1 PHE 12 HZ 0.05 -0.04 -0.27 -0.04 7.32 7.02 2bjyE1 LEU 13 H 0.16 0.75 0.05 -0.55 8.37 8.77 2bjyE1 LEU 13 HA -0.08 -0.00 0.55 -0.75 4.35 4.07 2bjyE1 LEU 13 HB2 0.05 0.17 0.18 -0.04 1.64 2.00 2bjyE1 LEU 13 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 2bjyE1 LEU 13 HG 0.05 0.01 0.06 -0.04 1.64 1.72 2bjyE1 LEU 13 HD13 0.20 -0.01 -0.00 -0.04 0.93 1.08 2bjyE1 LEU 13 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.76 2bjyE1 ASN 14 H -0.05 0.62 -0.16 -0.55 8.53 8.41 2bjyE1 ASN 14 HA -0.12 -0.04 0.36 -0.75 4.76 4.22 2bjyE1 ASN 14 HB2 -0.23 0.22 0.11 -0.04 2.88 2.94 2bjyE1 ASN 14 HB3 -0.26 0.09 0.02 -0.04 2.79 2.61 2bjyE1 ASN 14 HD21 -1.05 0.23 0.08 -0.04 7.03 6.25 2bjyE1 ASN 14 HD22 -0.71 -0.02 -0.02 -0.04 7.74 6.95 2bjyE1 HIS 15 H 0.09 0.45 -0.23 -0.55 8.41 8.18 2bjyE1 HIS 15 HA 0.17 0.06 0.43 -0.75 4.63 4.54 2bjyE1 HIS 15 HB2 0.02 0.13 0.18 -0.04 3.26 3.56 2bjyE1 HIS 15 HB3 -0.24 0.14 0.18 -0.04 3.20 3.23 2bjyE1 HIS 15 HD2 -0.11 -0.02 -0.13 -0.04 6.97 6.65 2bjyE1 HIS 15 HE1 0.02 0.07 -0.01 -0.04 7.75 7.79 2bjyE1 GLN 16 H -0.20 0.49 -0.18 -0.55 8.47 8.03 2bjyE1 GLN 16 HA -0.06 -0.02 0.59 -0.75 4.36 4.11 2bjyE1 GLN 16 HB2 -0.16 0.10 0.14 -0.04 2.15 2.19 2bjyE1 GLN 16 HB3 0.05 -0.08 0.08 -0.04 2.02 2.03 2bjyE1 GLN 16 HG2 -1.09 0.26 0.04 -0.04 2.40 1.57 2bjyE1 GLN 16 HG3 -0.40 -0.03 -0.01 -0.04 2.39 1.90 2bjyE1 GLN 16 HE21 0.16 -0.02 -0.07 -0.04 6.97 7.00 2bjyE1 GLN 16 HE22 -0.88 0.08 -0.07 -0.04 7.69 6.78 2bjyE1 VAL 17 H -0.02 0.52 -0.13 -0.55 8.24 8.06 2bjyE1 VAL 17 HA -0.07 -0.01 0.40 -0.75 4.13 3.69 2bjyE1 VAL 17 HB 0.11 0.11 0.20 -0.04 2.12 2.50 2bjyE1 VAL 17 HG13 0.10 -0.00 -0.03 -0.04 0.97 1.00 2bjyE1 VAL 17 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.93 2bjyE1 ALA 18 H 0.09 0.45 -0.30 -0.55 8.40 8.10 2bjyE1 ALA 18 HA 0.03 -0.07 0.37 -0.75 4.34 3.92 2bjyE1 ALA 18 HB3 0.01 0.12 0.10 -0.04 1.41 1.60 2bjyE1 ASN 19 H -0.16 0.66 0.07 -0.55 8.53 8.55 2bjyE1 ASN 19 HA -0.11 -0.04 0.46 -0.75 4.76 4.31 2bjyE1 ASN 19 HB2 -0.07 0.10 0.28 -0.04 2.88 3.15 2bjyE1 ASN 19 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.66 2bjyE1 ASN 19 HD21 0.17 -0.01 0.00 -0.04 7.03 7.15 2bjyE1 ASN 19 HD22 0.07 0.02 -0.03 -0.04 7.74 7.75 2bjyE1 LEU 20 H -0.07 0.91 -0.02 -0.55 8.37 8.64 2bjyE1 LEU 20 HA 0.07 -0.03 0.42 -0.75 4.35 4.06 2bjyE1 LEU 20 HB2 -0.08 0.17 0.16 -0.04 1.64 1.85 2bjyE1 LEU 20 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 2bjyE1 LEU 20 HG 0.02 0.02 0.02 -0.04 1.64 1.65 2bjyE1 LEU 20 HD13 0.27 -0.03 0.01 -0.04 0.93 1.13 2bjyE1 LEU 20 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 2bjyE1 ASN 21 H -0.31 0.55 -0.18 -0.55 8.53 8.04 2bjyE1 ASN 21 HA -0.25 -0.00 0.46 -0.75 4.76 4.22 2bjyE1 ASN 21 HB2 -1.02 0.20 0.17 -0.04 2.88 2.19 2bjyE1 ASN 21 HB3 -0.46 -0.09 -0.01 -0.04 2.79 2.20 2bjyE1 ASN 21 HD21 -0.46 -0.07 -0.02 -0.04 7.03 6.44 2bjyE1 ASN 21 HD22 -0.88 0.61 0.11 -0.04 7.74 7.54 2bjyE1 VAL 22 H -0.12 0.49 -0.15 -0.55 8.24 7.91 2bjyE1 VAL 22 HA -0.01 0.01 0.46 -0.75 4.13 3.83 2bjyE1 VAL 22 HB -0.04 0.09 0.12 -0.04 2.12 2.24 2bjyE1 VAL 22 HG13 -0.01 0.05 -0.27 -0.04 0.97 0.70 2bjyE1 VAL 22 HG23 0.00 0.05 -0.07 -0.04 0.95 0.90 2bjyE1 PHE 23 H 0.04 0.65 -0.06 -0.55 8.34 8.42 2bjyE1 PHE 23 HA -0.18 0.02 0.37 -0.75 4.62 4.08 2bjyE1 PHE 23 HB2 -0.21 0.06 0.08 -0.04 3.15 3.04 2bjyE1 PHE 23 HB3 -0.22 0.11 0.18 -0.04 3.06 3.09 2bjyE1 PHE 23 HD2 -0.39 -0.01 0.02 -0.04 7.28 6.87 2bjyE1 PHE 23 HE2 -1.51 -0.00 -0.02 -0.04 7.38 5.81 2bjyE1 PHE 23 HZ -0.70 -0.00 -0.04 -0.04 7.32 6.53 2bjyE1 THR 24 H -0.13 0.61 -0.16 -0.55 8.28 8.05 2bjyE1 THR 24 HA -0.40 -0.01 0.37 -0.75 4.39 3.59 2bjyE1 THR 24 HB -0.23 0.30 0.23 -0.04 4.32 4.59 2bjyE1 THR 24 HG23 -0.22 0.01 -0.02 -0.04 1.22 0.96 2bjyE1 VAL 25 H -0.09 0.41 -0.28 -0.55 8.24 7.74 2bjyE1 VAL 25 HA -0.09 0.00 0.48 -0.75 4.13 3.77 2bjyE1 VAL 25 HB -0.01 0.19 0.18 -0.04 2.12 2.44 2bjyE1 VAL 25 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.89 2bjyE1 VAL 25 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 2bjyE1 LYS 26 H -0.07 0.50 -0.19 -0.55 8.42 8.11 2bjyE1 LYS 26 HA -0.05 -0.01 0.42 -0.75 4.32 3.92 2bjyE1 LYS 26 HB2 0.01 0.12 0.09 -0.04 1.87 2.05 2bjyE1 LYS 26 HB3 0.03 0.09 0.13 -0.04 1.79 2.00 2bjyE1 LYS 26 HG2 -0.02 -0.09 -0.01 -0.04 1.46 1.30 2bjyE1 LYS 26 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 2bjyE1 LYS 26 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 2bjyE1 LYS 26 HD3 -0.00 -0.06 -0.12 -0.04 1.68 1.46 2bjyE1 LYS 26 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2bjyE1 LYS 26 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 2bjyE1 ILE 27 H -0.29 0.66 -0.13 -0.55 8.25 7.94 2bjyE1 ILE 27 HA -0.27 -0.02 0.44 -0.75 4.18 3.57 2bjyE1 ILE 27 HB -0.32 0.19 0.15 -0.04 1.89 1.88 2bjyE1 ILE 27 HG12 -0.54 -0.07 -0.00 -0.04 1.49 0.84 2bjyE1 ILE 27 HG13 -0.84 0.05 0.01 -0.04 1.21 0.40 2bjyE1 ILE 27 HG23 -0.17 -0.05 -0.09 -0.04 0.93 0.58 2bjyE1 ILE 27 HD13 -1.18 -0.03 -0.25 -0.04 0.88 -0.62 2bjyE1 HIS 28 H -0.29 0.43 -0.17 -0.55 8.41 7.84 2bjyE1 HIS 28 HA -0.94 -0.02 0.47 -0.75 4.63 3.39 2bjyE1 HIS 28 HB2 -0.69 0.12 0.24 -0.04 3.26 2.89 2bjyE1 HIS 28 HB3 -2.38 -0.03 0.03 -0.04 3.20 0.77 2bjyE1 HIS 28 HD2 -0.70 -0.03 -0.06 -0.04 6.97 6.14 2bjyE1 HIS 28 HE1 -0.34 -0.02 -0.01 -0.04 7.75 7.33 2bjyE1 GLN 29 H -0.33 0.66 -0.04 -0.55 8.47 8.22 2bjyE1 GLN 29 HA 0.08 -0.03 0.38 -0.75 4.36 4.03 2bjyE1 GLN 29 HB2 0.06 -0.03 0.11 -0.04 2.15 2.25 2bjyE1 GLN 29 HB3 -0.03 0.17 0.24 -0.04 2.02 2.35 2bjyE1 GLN 29 HG2 0.12 0.01 -0.22 -0.04 2.40 2.27 2bjyE1 GLN 29 HG3 0.26 -0.07 0.01 -0.04 2.39 2.55 2bjyE1 GLN 29 HE21 0.06 0.10 0.03 -0.04 6.97 7.12 2bjyE1 GLN 29 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 2bjyE1 ILE 30 H -0.13 0.67 -0.09 -0.55 8.25 8.14 2bjyE1 ILE 30 HA -0.00 -0.04 0.41 -0.75 4.18 3.79 2bjyE1 ILE 30 HB -0.16 0.14 0.18 -0.04 1.89 2.01 2bjyE1 ILE 30 HG12 -0.02 -0.10 0.02 -0.04 1.49 1.35 2bjyE1 ILE 30 HG13 -0.04 0.07 0.07 -0.04 1.21 1.26 2bjyE1 ILE 30 HG23 -0.08 -0.03 -0.13 -0.04 0.93 0.64 2bjyE1 ILE 30 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 2bjyE1 GLY 31 H -0.26 0.60 -0.06 -0.55 8.43 8.15 2bjyE1 GLY 31 HA2 -0.18 -0.05 0.35 -0.51 4.01 3.63 2bjyE1 GLY 31 HA3 -0.24 0.01 0.35 -0.51 4.01 3.62 2bjyE1 TRP 32 H -0.25 0.70 -0.06 -0.55 7.97 7.81 2bjyE1 TRP 32 HA -0.19 0.02 0.47 -0.75 4.62 4.17 2bjyE1 TRP 32 HB2 -0.39 0.05 0.11 -0.04 3.23 2.96 2bjyE1 TRP 32 HB3 -0.52 -0.06 0.02 -0.04 3.23 2.63 2bjyE1 TRP 32 HD1 -0.24 -0.00 -0.10 -0.04 7.22 6.84 2bjyE1 TRP 32 HE1 -0.55 -0.04 -0.01 -0.04 10.20 9.55 2bjyE1 TRP 32 HE3 -0.11 0.02 -0.08 -0.04 7.59 7.38 2bjyE1 TRP 32 HZ2 -0.61 -0.02 -0.01 -0.04 7.44 6.76 2bjyE1 TRP 32 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 2bjyE1 TRP 32 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 2bjyE1 TYR 33 H 0.06 0.54 -0.03 -0.55 8.29 8.31 2bjyE1 TYR 33 HA -0.13 0.14 0.69 -0.75 4.56 4.51 2bjyE1 TYR 33 HB2 -0.52 0.12 0.09 -0.04 3.06 2.71 2bjyE1 TYR 33 HB3 -1.15 -0.10 0.08 -0.04 2.98 1.77 2bjyE1 TYR 33 HD2 -0.24 0.08 0.06 -0.04 7.15 7.01 2bjyE1 TYR 33 HE2 0.10 -0.04 0.01 -0.04 6.85 6.88 2bjyE1 MET 34 H 0.07 0.38 -0.16 -0.55 8.47 8.21 2bjyE1 MET 34 HA 0.11 -0.06 0.42 -0.75 4.52 4.24 2bjyE1 MET 34 HB2 0.10 -0.16 0.01 -0.04 2.15 2.06 2bjyE1 MET 34 HB3 0.03 0.09 0.10 -0.04 2.03 2.21 2bjyE1 MET 34 HG2 -0.03 0.29 0.11 -0.04 2.63 2.96 2bjyE1 MET 34 HG3 0.23 -0.07 -0.06 -0.04 2.56 2.62 2bjyE1 MET 34 HE3 -0.12 0.04 -0.36 -0.04 2.10 1.62 2bjyE1 ARG 35 H 0.12 0.17 0.28 -0.55 8.46 8.48 2bjyE1 ARG 35 HA 0.03 0.17 0.68 -0.75 4.34 4.46 2bjyE1 ARG 35 HB2 0.05 -0.04 0.07 -0.04 1.90 1.94 2bjyE1 ARG 35 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.77 2bjyE1 ARG 35 HG2 -0.04 0.13 0.03 -0.04 1.67 1.75 2bjyE1 ARG 35 HG3 0.06 0.22 -0.19 -0.04 1.67 1.72 2bjyE1 ARG 35 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 2bjyE1 ARG 35 HD3 -0.03 -0.07 0.04 -0.04 3.22 3.11 2bjyE1 GLY 36 H -0.02 0.20 0.17 -0.55 8.43 8.24 2bjyE1 GLY 36 HA2 -0.08 0.08 0.39 -0.51 4.01 3.89 2bjyE1 GLY 36 HA3 0.02 0.15 0.94 -0.51 4.01 4.61 2bjyE1 HIS 37 H -0.08 0.20 0.20 -0.55 8.41 8.17 2bjyE1 HIS 37 HA 0.10 0.12 0.41 -0.75 4.63 4.52 2bjyE1 HIS 37 HB2 0.08 0.01 0.16 -0.04 3.26 3.48 2bjyE1 HIS 37 HB3 0.10 0.06 0.12 -0.04 3.20 3.43 2bjyE1 HIS 37 HD2 0.06 -0.00 -0.03 -0.04 6.97 6.96 2bjyE1 HIS 37 HE1 0.03 0.04 0.04 -0.04 7.75 7.81 2bjyE1 ASN 38 H 0.19 0.09 -0.33 -0.55 8.53 7.93 2bjyE1 ASN 38 HA 0.19 0.16 0.67 -0.75 4.76 5.03 2bjyE1 ASN 38 HB2 0.26 0.03 0.01 -0.04 2.88 3.15 2bjyE1 ASN 38 HB3 0.18 -0.02 0.12 -0.04 2.79 3.03 2bjyE1 ASN 38 HD21 0.24 0.07 -0.04 -0.04 7.03 7.26 2bjyE1 ASN 38 HD22 0.23 -0.04 0.01 -0.04 7.74 7.89 2bjyE1 PHE 39 H 0.20 0.51 -0.43 -0.55 8.34 8.07 2bjyE1 PHE 39 HA -0.08 0.06 0.17 -0.75 4.62 4.02 2bjyE1 PHE 39 HB2 -0.15 0.03 -0.01 -0.04 3.15 2.98 2bjyE1 PHE 39 HB3 -0.42 -0.04 0.06 -0.04 3.06 2.62 2bjyE1 PHE 39 HD2 -0.82 -0.03 -0.21 -0.04 7.28 6.18 2bjyE1 PHE 39 HE2 -0.19 0.10 -0.01 -0.04 7.38 7.24 2bjyE1 PHE 39 HZ -0.10 0.01 0.01 -0.04 7.32 7.20 2bjyE1 PHE 40 H 0.11 0.17 -0.15 -0.55 8.34 7.92 2bjyE1 PHE 40 HA -0.12 0.13 0.46 -0.75 4.62 4.33 2bjyE1 PHE 40 HB2 0.07 -0.00 0.09 -0.04 3.15 3.26 2bjyE1 PHE 40 HB3 0.03 0.03 0.01 -0.04 3.06 3.09 2bjyE1 PHE 40 HD2 0.13 0.02 0.03 -0.04 7.28 7.43 2bjyE1 PHE 40 HE2 0.14 0.02 0.01 -0.04 7.38 7.50 2bjyE1 PHE 40 HZ 0.07 0.02 0.00 -0.04 7.32 7.37 2bjyE1 THR 41 H 0.15 0.11 -0.11 -0.55 8.28 7.88 2bjyE1 THR 41 HA 0.03 0.07 0.47 -0.75 4.39 4.21 2bjyE1 THR 41 HB 0.07 0.01 0.10 -0.04 4.32 4.45 2bjyE1 THR 41 HG23 0.09 0.01 0.10 -0.04 1.22 1.37 2bjyE1 LEU 42 H -0.06 0.78 -0.02 -0.55 8.37 8.53 2bjyE1 LEU 42 HA -0.11 0.04 0.51 -0.75 4.35 4.04 2bjyE1 LEU 42 HB2 -0.10 0.13 0.00 -0.04 1.64 1.64 2bjyE1 LEU 42 HB3 -0.13 0.01 -0.04 -0.04 1.64 1.44 2bjyE1 LEU 42 HG -0.36 -0.00 -0.04 -0.04 1.64 1.20 2bjyE1 LEU 42 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.70 2bjyE1 LEU 42 HD23 -0.50 -0.03 -0.07 -0.04 0.89 0.25 2bjyE1 GLY 43 H -0.26 0.46 -0.27 -0.55 8.43 7.81 2bjyE1 GLY 43 HA2 -0.29 0.05 0.50 -0.51 4.01 3.76 2bjyE1 GLY 43 HA3 -0.44 0.15 0.38 -0.51 4.01 3.59 2bjyE1 GLU 44 H -0.08 0.57 -0.06 -0.55 8.60 8.48 2bjyE1 GLU 44 HA -0.03 0.03 0.56 -0.75 4.29 4.10 2bjyE1 GLU 44 HB2 -0.01 0.14 0.18 -0.04 2.09 2.36 2bjyE1 GLU 44 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2bjyE1 GLU 44 HG2 0.01 -0.04 0.05 -0.04 2.34 2.33 2bjyE1 GLU 44 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2bjyE1 LYS 45 H -0.05 0.40 -0.20 -0.55 8.42 8.01 2bjyE1 LYS 45 HA 0.02 0.01 0.45 -0.75 4.32 4.05 2bjyE1 LYS 45 HB2 -0.04 0.15 0.13 -0.04 1.87 2.07 2bjyE1 LYS 45 HB3 0.06 0.06 0.05 -0.04 1.79 1.92 2bjyE1 LYS 45 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.39 2bjyE1 LYS 45 HG3 0.15 -0.06 0.08 -0.04 1.46 1.58 2bjyE1 LYS 45 HD2 -0.03 0.01 0.00 -0.04 1.69 1.62 2bjyE1 LYS 45 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.49 2bjyE1 LYS 45 HE2 0.05 -0.04 0.01 -0.04 2.99 2.98 2bjyE1 LYS 45 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2bjyE1 MET 46 H -0.07 0.52 -0.26 -0.55 8.47 8.11 2bjyE1 MET 46 HA -0.10 -0.01 0.51 -0.75 4.52 4.17 2bjyE1 MET 46 HB2 -0.14 0.16 0.20 -0.04 2.15 2.32 2bjyE1 MET 46 HB3 -0.15 -0.01 0.01 -0.04 2.03 1.84 2bjyE1 MET 46 HG2 -0.14 0.23 0.02 -0.04 2.63 2.70 2bjyE1 MET 46 HG3 -0.17 -0.02 -0.03 -0.04 2.56 2.30 2bjyE1 MET 46 HE3 -0.15 -0.00 -0.12 -0.04 2.10 1.78 2bjyE1 ASP 47 H -0.05 0.47 -0.13 -0.55 8.40 8.14 2bjyE1 ASP 47 HA 0.01 0.01 0.42 -0.75 4.63 4.32 2bjyE1 ASP 47 HB2 -0.01 0.11 0.22 -0.04 2.71 2.99 2bjyE1 ASP 47 HB3 0.02 -0.05 0.05 -0.04 2.70 2.67 2bjyE1 ASP 48 H 0.01 0.51 -0.21 -0.55 8.40 8.17 2bjyE1 ASP 48 HA 0.03 -0.00 0.40 -0.75 4.63 4.31 2bjyE1 ASP 48 HB2 0.05 0.15 0.15 -0.04 2.71 3.02 2bjyE1 ASP 48 HB3 0.06 -0.06 0.03 -0.04 2.70 2.69 2bjyE1 LEU 49 H 0.01 0.51 -0.13 -0.55 8.37 8.22 2bjyE1 LEU 49 HA 0.06 -0.02 0.48 -0.75 4.35 4.12 2bjyE1 LEU 49 HB2 -0.09 0.15 0.22 -0.04 1.64 1.88 2bjyE1 LEU 49 HB3 -0.21 -0.03 -0.04 -0.04 1.64 1.32 2bjyE1 LEU 49 HG -0.02 -0.07 0.05 -0.04 1.64 1.55 2bjyE1 LEU 49 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 2bjyE1 LEU 49 HD23 -0.34 -0.00 -0.02 -0.04 0.89 0.49 2bjyE1 TYR 50 H 0.04 0.73 -0.12 -0.55 8.29 8.39 2bjyE1 TYR 50 HA -0.25 -0.00 0.48 -0.75 4.56 4.04 2bjyE1 TYR 50 HB2 -0.22 0.08 0.08 -0.04 3.06 2.97 2bjyE1 TYR 50 HB3 -0.11 0.17 0.15 -0.04 2.98 3.15 2bjyE1 TYR 50 HD2 -0.33 0.06 -0.03 -0.04 7.15 6.81 2bjyE1 TYR 50 HE2 -0.37 -0.00 -0.11 -0.04 6.85 6.33 2bjyE1 SER 51 H 0.07 0.50 -0.09 -0.55 8.46 8.39 2bjyE1 SER 51 HA -0.06 0.02 0.46 -0.75 4.49 4.16 2bjyE1 SER 51 HB2 0.02 0.12 0.18 -0.04 3.95 4.23 2bjyE1 SER 51 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.83 2bjyE1 GLU 52 H -0.05 0.63 -0.04 -0.55 8.60 8.60 2bjyE1 GLU 52 HA -0.14 0.01 0.41 -0.75 4.29 3.82 2bjyE1 GLU 52 HB2 -0.06 0.04 0.12 -0.04 2.09 2.14 2bjyE1 GLU 52 HB3 -0.10 0.07 0.21 -0.04 1.99 2.13 2bjyE1 GLU 52 HG2 -0.94 0.00 -0.24 -0.04 2.34 1.12 2bjyE1 GLU 52 HG3 -0.29 -0.06 -0.00 -0.04 2.34 1.94 2bjyE1 PHE 53 H -0.03 0.81 -0.01 -0.55 8.34 8.56 2bjyE1 PHE 53 HA -0.18 0.00 0.57 -0.75 4.62 4.26 2bjyE1 PHE 53 HB2 -0.38 0.17 0.12 -0.04 3.15 3.01 2bjyE1 PHE 53 HB3 -0.14 -0.05 0.09 -0.04 3.06 2.92 2bjyE1 PHE 53 HD2 -0.10 0.13 0.08 -0.04 7.28 7.34 2bjyE1 PHE 53 HE2 -0.13 -0.01 -0.01 -0.04 7.38 7.19 2bjyE1 PHE 53 HZ 0.11 -0.02 -0.04 -0.04 7.32 7.34 2bjyE1 GLY 54 H -0.25 0.51 -0.28 -0.55 8.43 7.86 2bjyE1 GLY 54 HA2 -0.26 -0.01 0.46 -0.51 4.01 3.69 2bjyE1 GLY 54 HA3 -0.32 0.14 0.32 -0.51 4.01 3.64 2bjyE1 GLU 55 H -0.16 0.63 -0.11 -0.55 8.60 8.41 2bjyE1 GLU 55 HA -0.07 -0.02 0.47 -0.75 4.29 3.92 2bjyE1 GLU 55 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 2bjyE1 GLU 55 HB3 -0.10 0.19 0.23 -0.04 1.99 2.27 2bjyE1 GLU 55 HG2 -0.00 -0.08 -0.20 -0.04 2.34 2.02 2bjyE1 GLU 55 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2bjyE1 GLN 56 H -0.27 0.52 -0.13 -0.55 8.47 8.05 2bjyE1 GLN 56 HA -0.67 -0.01 0.39 -0.75 4.36 3.32 2bjyE1 GLN 56 HB2 -0.64 0.16 0.16 -0.04 2.15 1.79 2bjyE1 GLN 56 HB3 -0.31 0.12 0.20 -0.04 2.02 1.99 2bjyE1 GLN 56 HG2 -0.61 -0.02 -0.04 -0.04 2.40 1.68 2bjyE1 GLN 56 HG3 -3.02 -0.03 0.05 -0.04 2.39 -0.65 2bjyE1 GLN 56 HE21 -0.40 0.01 0.02 -0.04 6.97 6.55 2bjyE1 GLN 56 HE22 -0.64 0.04 -0.01 -0.04 7.69 7.03 2bjyE1 MET 57 H -0.15 0.64 -0.18 -0.55 8.47 8.24 2bjyE1 MET 57 HA -0.07 -0.04 0.32 -0.75 4.52 3.98 2bjyE1 MET 57 HB2 -0.10 0.03 0.11 -0.04 2.15 2.15 2bjyE1 MET 57 HB3 -0.13 0.15 0.19 -0.04 2.03 2.20 2bjyE1 MET 57 HG2 -0.11 -0.09 0.07 -0.04 2.63 2.46 2bjyE1 MET 57 HG3 -0.20 -0.01 -0.01 -0.04 2.56 2.29 2bjyE1 MET 57 HE3 -0.13 0.01 -0.00 -0.04 2.10 1.94 2bjyE1 ASP 58 H -0.07 0.59 -0.09 -0.55 8.40 8.27 2bjyE1 ASP 58 HA -0.01 -0.01 0.44 -0.75 4.63 4.29 2bjyE1 ASP 58 HB2 -0.04 0.08 0.14 -0.04 2.71 2.85 2bjyE1 ASP 58 HB3 -0.02 0.08 0.15 -0.04 2.70 2.87 2bjyE1 GLU 59 H 0.01 0.72 -0.09 -0.55 8.60 8.69 2bjyE1 GLU 59 HA 0.07 -0.01 0.48 -0.75 4.29 4.07 2bjyE1 GLU 59 HB2 0.21 0.19 0.18 -0.04 2.09 2.63 2bjyE1 GLU 59 HB3 0.31 -0.06 -0.05 -0.04 1.99 2.15 2bjyE1 GLU 59 HG2 0.11 -0.05 0.02 -0.04 2.34 2.37 2bjyE1 GLU 59 HG3 0.08 -0.03 0.02 -0.04 2.34 2.37 2bjyE1 VAL 60 H 0.07 0.69 -0.06 -0.55 8.24 8.39 2bjyE1 VAL 60 HA 0.11 -0.03 0.45 -0.75 4.13 3.91 2bjyE1 VAL 60 HB 0.01 0.16 0.14 -0.04 2.12 2.39 2bjyE1 VAL 60 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.84 2bjyE1 VAL 60 HG23 0.13 0.05 -0.01 -0.04 0.95 1.07 2bjyE1 ALA 61 H 0.01 0.72 -0.05 -0.55 8.40 8.55 2bjyE1 ALA 61 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 2bjyE1 ALA 61 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2bjyE1 GLU 62 H 0.03 0.62 -0.10 -0.55 8.60 8.60 2bjyE1 GLU 62 HA 0.01 0.01 0.42 -0.75 4.29 3.99 2bjyE1 GLU 62 HB2 0.03 0.09 0.17 -0.04 2.09 2.35 2bjyE1 GLU 62 HB3 0.02 -0.06 0.02 -0.04 1.99 1.94 2bjyE1 GLU 62 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2bjyE1 GLU 62 HG3 0.02 0.15 0.08 -0.04 2.34 2.54 2bjyE1 ARG 63 H 0.04 0.54 -0.23 -0.55 8.46 8.26 2bjyE1 ARG 63 HA 0.01 0.03 0.54 -0.75 4.34 4.17 2bjyE1 ARG 63 HB2 0.03 0.06 0.09 -0.04 1.90 2.05 2bjyE1 ARG 63 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 2bjyE1 ARG 63 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 2bjyE1 ARG 63 HG3 0.01 -0.03 -0.17 -0.04 1.67 1.45 2bjyE1 ARG 63 HD2 0.00 0.03 0.08 -0.04 3.22 3.29 2bjyE1 ARG 63 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 2bjyE1 LEU 64 H 0.01 0.60 -0.15 -0.55 8.37 8.29 2bjyE1 LEU 64 HA 0.00 -0.05 0.38 -0.75 4.35 3.93 2bjyE1 LEU 64 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2bjyE1 LEU 64 HB3 -0.01 0.19 0.12 -0.04 1.64 1.89 2bjyE1 LEU 64 HG -0.05 -0.01 -0.44 -0.04 1.64 1.10 2bjyE1 LEU 64 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2bjyE1 LEU 64 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.55 2bjyE1 LEU 65 H -0.00 0.68 -0.08 -0.55 8.37 8.42 2bjyE1 LEU 65 HA -0.01 0.20 0.46 -0.75 4.35 4.25 2bjyE1 LEU 65 HB2 0.01 0.07 0.22 -0.04 1.64 1.89 2bjyE1 LEU 65 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 2bjyE1 LEU 65 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2bjyE1 LEU 65 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2bjyE1 LEU 65 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2bjyE1 ALA 66 H 0.00 0.52 -0.19 -0.55 8.40 8.19 2bjyE1 ALA 66 HA 0.00 0.00 0.30 -0.75 4.34 3.89 2bjyE1 ALA 66 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 2bjyE1 ILE 67 H -0.00 0.36 -0.40 -0.55 8.25 7.65 2bjyE1 ILE 67 HA -0.00 0.18 0.96 -0.75 4.18 4.56 2bjyE1 ILE 67 HB -0.00 -0.07 0.21 -0.04 1.89 1.99 2bjyE1 ILE 67 HG12 0.00 0.21 0.08 -0.04 1.49 1.75 2bjyE1 ILE 67 HG13 -0.00 0.05 -0.02 -0.04 1.21 1.20 2bjyE1 ILE 67 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2bjyE1 ILE 67 HD13 0.01 -0.06 -0.07 -0.04 0.88 0.72 2bjyE1 GLY 68 H -0.00 0.58 -0.12 -0.55 8.43 8.34 2bjyE1 GLY 68 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 2bjyE1 GLY 68 HA3 -0.00 0.02 0.60 -0.51 4.01 4.12 2bjyE1 GLY 69 H -0.01 0.49 -0.01 -0.55 8.43 8.34 2bjyE1 GLY 69 HA2 -0.03 0.03 0.42 -0.51 4.01 3.92 2bjyE1 GLY 69 HA3 -0.04 -0.07 0.16 -0.51 4.01 3.56 2bjyE1 SER 70 H -0.08 0.13 -0.02 -0.55 8.46 7.94 2bjyE1 SER 70 HA -0.03 0.21 0.75 -0.75 4.49 4.66 2bjyE1 SER 70 HB2 -0.05 -0.07 0.11 -0.04 3.95 3.90 2bjyE1 SER 70 HB3 -0.02 0.03 0.01 -0.04 3.93 3.90 2bjyE1 PRO 71 HA -0.18 -0.04 0.48 -0.51 4.44 4.19 2bjyE1 PRO 71 HB2 0.06 0.17 -0.09 -0.04 2.28 2.38 2bjyE1 PRO 71 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 2bjyE1 PRO 71 HG2 0.02 0.01 0.01 -0.04 2.03 2.02 2bjyE1 PRO 71 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2bjyE1 PRO 71 HD2 -0.02 0.15 0.15 -0.04 3.68 3.92 2bjyE1 PRO 71 HD3 -0.03 0.12 -0.13 -0.04 3.65 3.57 2bjyE1 PHE 72 H -0.19 0.10 0.18 -0.55 8.34 7.87 2bjyE1 PHE 72 HA -0.01 0.03 0.52 -0.75 4.62 4.41 2bjyE1 PHE 72 HB2 0.29 0.02 0.05 -0.04 3.15 3.47 2bjyE1 PHE 72 HB3 -0.02 -0.11 -0.05 -0.04 3.06 2.84 2bjyE1 PHE 72 HD2 0.05 0.06 0.01 -0.04 7.28 7.35 2bjyE1 PHE 72 HE2 0.04 0.01 -0.14 -0.04 7.38 7.24 2bjyE1 PHE 72 HZ 0.04 0.01 -0.04 -0.04 7.32 7.30 2bjyE1 SER 73 H -0.01 0.07 0.11 -0.55 8.46 8.08 2bjyE1 SER 73 HA 0.20 0.17 0.63 -0.75 4.49 4.73 2bjyE1 SER 73 HB2 0.07 -0.02 0.13 -0.04 3.95 4.08 2bjyE1 SER 73 HB3 0.10 0.13 -0.32 -0.04 3.93 3.80 2bjyE1 THR 74 H -0.73 0.20 0.08 -0.55 8.28 7.28 2bjyE1 THR 74 HA -0.21 0.23 0.68 -0.75 4.39 4.33 2bjyE1 THR 74 HB -0.15 -0.05 0.12 -0.04 4.32 4.20 2bjyE1 THR 74 HG23 -0.08 0.04 -0.16 -0.04 1.22 0.99 2bjyE1 LEU 75 H -0.14 0.25 0.14 -0.55 8.37 8.07 2bjyE1 LEU 75 HA 0.04 0.12 0.44 -0.75 4.35 4.20 2bjyE1 LEU 75 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2bjyE1 LEU 75 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 2bjyE1 LEU 75 HG 0.19 0.04 0.02 -0.04 1.64 1.85 2bjyE1 LEU 75 HD13 0.08 -0.00 0.03 -0.04 0.93 0.99 2bjyE1 LEU 75 HD23 0.07 0.02 0.00 -0.04 0.89 0.95 2bjyE1 LYS 76 H -0.13 0.09 -0.12 -0.55 8.42 7.70 2bjyE1 LYS 76 HA -0.07 0.13 0.40 -0.75 4.32 4.03 2bjyE1 LYS 76 HB2 -0.06 0.03 0.08 -0.04 1.87 1.88 2bjyE1 LYS 76 HB3 -0.10 -0.05 0.05 -0.04 1.79 1.66 2bjyE1 LYS 76 HG2 -0.08 0.03 -0.17 -0.04 1.46 1.20 2bjyE1 LYS 76 HG3 -0.05 0.04 0.01 -0.04 1.46 1.41 2bjyE1 LYS 76 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 2bjyE1 LYS 76 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2bjyE1 LYS 76 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2bjyE1 LYS 76 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 2bjyE1 GLU 77 H -0.28 0.03 -0.28 -0.55 8.60 7.52 2bjyE1 GLU 77 HA -0.29 0.11 0.37 -0.75 4.29 3.73 2bjyE1 GLU 77 HB2 -0.37 -0.06 0.14 -0.04 2.09 1.75 2bjyE1 GLU 77 HB3 -0.43 0.05 -0.00 -0.04 1.99 1.56 2bjyE1 GLU 77 HG2 -0.15 0.09 0.02 -0.04 2.34 2.26 2bjyE1 GLU 77 HG3 -0.13 -0.04 0.01 -0.04 2.34 2.13 2bjyE1 PHE 78 H -0.45 0.35 -0.20 -0.55 8.34 7.49 2bjyE1 PHE 78 HA -0.12 -0.01 0.37 -0.75 4.62 4.11 2bjyE1 PHE 78 HB2 -0.03 0.07 0.15 -0.04 3.15 3.29 2bjyE1 PHE 78 HB3 -0.04 0.10 0.09 -0.04 3.06 3.17 2bjyE1 PHE 78 HD2 0.03 -0.04 -0.14 -0.04 7.28 7.09 2bjyE1 PHE 78 HE2 0.07 0.13 -0.29 -0.04 7.38 7.25 2bjyE1 PHE 78 HZ 0.04 0.05 -0.18 -0.04 7.32 7.19 2bjyE1 LEU 79 H 0.02 0.59 -0.05 -0.55 8.37 8.38 2bjyE1 LEU 79 HA 0.01 0.05 0.36 -0.75 4.35 4.02 2bjyE1 LEU 79 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 2bjyE1 LEU 79 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.56 2bjyE1 LEU 79 HG 0.05 0.01 0.03 -0.04 1.64 1.68 2bjyE1 LEU 79 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2bjyE1 LEU 79 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2bjyE1 GLU 80 H -0.11 0.47 -0.14 -0.55 8.60 8.28 2bjyE1 GLU 80 HA -0.06 0.04 0.46 -0.75 4.29 3.97 2bjyE1 GLU 80 HB2 -0.19 0.02 0.12 -0.04 2.09 2.00 2bjyE1 GLU 80 HB3 -0.11 -0.04 0.06 -0.04 1.99 1.86 2bjyE1 GLU 80 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.24 2bjyE1 GLU 80 HG3 -0.08 0.14 0.08 -0.04 2.34 2.44 2bjyE1 ASN 81 H -0.17 0.28 -0.36 -0.55 8.53 7.73 2bjyE1 ASN 81 HA -0.06 0.20 0.95 -0.75 4.76 5.10 2bjyE1 ASN 81 HB2 -0.42 0.09 0.09 -0.04 2.88 2.60 2bjyE1 ASN 81 HB3 -0.06 -0.10 0.05 -0.04 2.79 2.64 2bjyE1 ASN 81 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 2bjyE1 ASN 81 HD22 0.08 0.01 0.03 -0.04 7.74 7.82 2bjyE1 ALA 82 H -0.08 0.45 0.09 -0.55 8.40 8.32 2bjyE1 ALA 82 HA -0.36 -0.04 0.51 -0.75 4.34 3.70 2bjyE1 ALA 82 HB3 -0.08 -0.04 -0.03 -0.04 1.41 1.22 2bjyE1 SER 83 H -0.16 0.02 0.22 -0.55 8.46 8.00 2bjyE1 SER 83 HA 0.05 0.23 0.76 -0.75 4.49 4.77 2bjyE1 SER 83 HB2 0.10 -0.01 0.08 -0.04 3.95 4.07 2bjyE1 SER 83 HB3 0.28 0.06 0.07 -0.04 3.93 4.30 2bjyE1 VAL 84 H -0.07 -0.07 0.06 -0.55 8.24 7.62 2bjyE1 VAL 84 HA -0.07 0.03 0.53 -0.75 4.13 3.87 2bjyE1 VAL 84 HB -0.08 -0.04 0.14 -0.04 2.12 2.10 2bjyE1 VAL 84 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 2bjyE1 VAL 84 HG23 -0.17 -0.01 0.05 -0.04 0.95 0.79 2bjyE1 GLU 85 H -0.04 0.09 0.15 -0.55 8.60 8.25 2bjyE1 GLU 85 HA -0.02 0.18 0.71 -0.75 4.29 4.41 2bjyE1 GLU 85 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.03 2bjyE1 GLU 85 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 2bjyE1 GLU 85 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 2bjyE1 GLU 85 HG3 -0.01 0.17 -0.14 -0.04 2.34 2.31 2bjyE1 GLU 86 H -0.00 0.27 0.16 -0.55 8.60 8.48 2bjyE1 GLU 86 HA 0.00 0.14 0.75 -0.75 4.29 4.43 2bjyE1 GLU 86 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.02 2bjyE1 GLU 86 HB3 0.01 0.05 -0.14 -0.04 1.99 1.87 2bjyE1 GLU 86 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 2bjyE1 GLU 86 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2bjyE1 ALA 87 H 0.01 0.28 0.11 -0.55 8.40 8.25 2bjyE1 ALA 87 HA -0.00 0.17 0.73 -0.75 4.34 4.48 2bjyE1 ALA 87 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2bjyE1 PRO 88 HA 0.06 0.04 0.45 -0.51 4.44 4.48 2bjyE1 PRO 88 HB2 0.01 0.07 -0.13 -0.04 2.28 2.19 2bjyE1 PRO 88 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 2bjyE1 PRO 88 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2bjyE1 PRO 88 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 2bjyE1 PRO 88 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 2bjyE1 PRO 88 HD3 0.01 0.14 0.09 -0.04 3.65 3.84 2bjyE1 TYR 89 H 0.07 0.13 0.10 -0.55 8.29 8.03 2bjyE1 TYR 89 HA -0.19 0.10 0.63 -0.75 4.56 4.34 2bjyE1 TYR 89 HB2 -0.42 -0.00 0.09 -0.04 3.06 2.68 2bjyE1 TYR 89 HB3 -1.01 -0.01 0.17 -0.04 2.98 2.09 2bjyE1 TYR 89 HD2 -0.40 -0.02 -0.13 -0.04 7.15 6.57 2bjyE1 TYR 89 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 2bjyE1 THR 90 H -0.29 0.19 0.09 -0.55 8.28 7.72 2bjyE1 THR 90 HA -0.08 0.15 0.75 -0.75 4.39 4.46 2bjyE1 THR 90 HB -0.07 -0.01 -0.01 -0.04 4.32 4.20 2bjyE1 THR 90 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.98 2bjyE1 LYS 91 H -0.23 0.05 0.11 -0.55 8.42 7.79 2bjyE1 LYS 91 HA -0.14 0.15 0.63 -0.75 4.32 4.21 2bjyE1 LYS 91 HB2 -0.15 -0.06 0.11 -0.04 1.87 1.72 2bjyE1 LYS 91 HB3 -0.13 0.12 0.01 -0.04 1.79 1.75 2bjyE1 LYS 91 HG2 -0.07 0.02 0.05 -0.04 1.46 1.42 2bjyE1 LYS 91 HG3 -0.08 -0.01 -0.03 -0.04 1.46 1.30 2bjyE1 LYS 91 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.57 2bjyE1 LYS 91 HD3 -0.06 0.00 0.01 -0.04 1.68 1.60 2bjyE1 LYS 91 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 2bjyE1 LYS 91 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 2bjyE1 PRO 92 HA -0.05 0.09 0.50 -0.51 4.44 4.47 2bjyE1 PRO 92 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.22 2bjyE1 PRO 92 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 2bjyE1 PRO 92 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2bjyE1 PRO 92 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2bjyE1 PRO 92 HD2 -0.07 0.03 0.23 -0.04 3.68 3.82 2bjyE1 PRO 92 HD3 -0.04 0.19 0.18 -0.04 3.65 3.95 2bjyE1 LYS 93 H 0.23 0.24 0.18 -0.55 8.42 8.52 2bjyE1 LYS 93 HA -0.01 0.10 0.80 -0.75 4.32 4.45 2bjyE1 LYS 93 HB2 0.27 0.03 0.02 -0.04 1.87 2.15 2bjyE1 LYS 93 HB3 0.06 -0.08 0.01 -0.04 1.79 1.73 2bjyE1 LYS 93 HG2 -0.32 0.17 -0.33 -0.04 1.46 0.94 2bjyE1 LYS 93 HG3 -0.14 0.02 -0.07 -0.04 1.46 1.23 2bjyE1 LYS 93 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.50 2bjyE1 LYS 93 HD3 -0.13 0.02 -0.08 -0.04 1.68 1.44 2bjyE1 LYS 93 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.87 2bjyE1 LYS 93 HE3 0.02 -0.04 -0.17 -0.04 2.99 2.75 2bjyE1 THR 94 H 0.04 0.09 0.14 -0.55 8.28 8.00 2bjyE1 THR 94 HA 0.06 0.20 0.59 -0.75 4.39 4.49 2bjyE1 THR 94 HB 0.04 -0.27 0.02 -0.04 4.32 4.07 2bjyE1 THR 94 HG23 0.02 0.01 0.13 -0.04 1.22 1.34 2bjyE1 MET 95 H 0.08 0.21 0.22 -0.55 8.47 8.42 2bjyE1 MET 95 HA 0.11 0.14 0.45 -0.75 4.52 4.47 2bjyE1 MET 95 HB2 0.12 0.18 0.24 -0.04 2.15 2.65 2bjyE1 MET 95 HB3 0.15 -0.03 0.14 -0.04 2.03 2.25 2bjyE1 MET 95 HG2 0.28 -0.06 -0.03 -0.04 2.63 2.78 2bjyE1 MET 95 HG3 0.28 0.01 -0.07 -0.04 2.56 2.74 2bjyE1 MET 95 HE3 0.12 -0.02 -0.27 -0.04 2.10 1.89 2bjyE1 ASP 96 H 0.07 0.07 -0.11 -0.55 8.40 7.88 2bjyE1 ASP 96 HA 0.12 0.13 0.42 -0.75 4.63 4.55 2bjyE1 ASP 96 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 2bjyE1 ASP 96 HB3 0.02 0.11 0.04 -0.04 2.70 2.82 2bjyE1 GLN 97 H 0.05 0.03 -0.26 -0.55 8.47 7.75 2bjyE1 GLN 97 HA 0.02 0.09 0.39 -0.75 4.36 4.11 2bjyE1 GLN 97 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 2bjyE1 GLN 97 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 2bjyE1 GLN 97 HG2 0.01 0.08 0.04 -0.04 2.40 2.49 2bjyE1 GLN 97 HG3 0.02 -0.10 0.08 -0.04 2.39 2.35 2bjyE1 GLN 97 HE21 -0.03 0.10 0.03 -0.04 6.97 7.03 2bjyE1 GLN 97 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2bjyE1 LEU 98 H 0.07 0.50 -0.19 -0.55 8.37 8.19 2bjyE1 LEU 98 HA 0.04 0.05 0.44 -0.75 4.35 4.13 2bjyE1 LEU 98 HB2 0.07 0.11 0.13 -0.04 1.64 1.90 2bjyE1 LEU 98 HB3 0.03 -0.02 0.01 -0.04 1.64 1.61 2bjyE1 LEU 98 HG 0.14 0.04 -0.12 -0.04 1.64 1.66 2bjyE1 LEU 98 HD13 0.09 0.00 -0.08 -0.04 0.93 0.90 2bjyE1 LEU 98 HD23 0.20 -0.00 -0.07 -0.04 0.89 0.97 2bjyE1 MET 99 H 0.08 0.57 -0.08 -0.55 8.47 8.49 2bjyE1 MET 99 HA -0.05 0.03 0.53 -0.75 4.52 4.27 2bjyE1 MET 99 HB2 0.22 0.05 0.10 -0.04 2.15 2.48 2bjyE1 MET 99 HB3 0.21 0.00 0.03 -0.04 2.03 2.23 2bjyE1 MET 99 HG2 0.15 0.17 0.03 -0.04 2.63 2.94 2bjyE1 MET 99 HG3 0.36 -0.03 -0.05 -0.04 2.56 2.79 2bjyE1 MET 99 HE3 -0.08 -0.00 -0.08 -0.04 2.10 1.90 2bjyE1 GLU 100 H 0.04 0.52 -0.16 -0.55 8.60 8.45 2bjyE1 GLU 100 HA 0.03 0.05 0.47 -0.75 4.29 4.08 2bjyE1 GLU 100 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 2bjyE1 GLU 100 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2bjyE1 GLU 100 HG2 0.04 0.19 0.07 -0.04 2.34 2.61 2bjyE1 GLU 100 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 2bjyE1 ASP 101 H -0.00 0.45 -0.21 -0.55 8.40 8.09 2bjyE1 ASP 101 HA -0.03 0.02 0.43 -0.75 4.63 4.30 2bjyE1 ASP 101 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 2bjyE1 ASP 101 HB3 -0.01 0.18 0.16 -0.04 2.70 2.99 2bjyE1 LEU 102 H -0.06 0.44 -0.20 -0.55 8.37 8.00 2bjyE1 LEU 102 HA -0.05 0.02 0.37 -0.75 4.35 3.93 2bjyE1 LEU 102 HB2 -0.17 0.15 0.19 -0.04 1.64 1.76 2bjyE1 LEU 102 HB3 -0.26 0.11 0.14 -0.04 1.64 1.60 2bjyE1 LEU 102 HG -0.32 0.01 -0.00 -0.04 1.64 1.28 2bjyE1 LEU 102 HD13 -1.10 -0.01 -0.04 -0.04 0.93 -0.27 2bjyE1 LEU 102 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 2bjyE1 VAL 103 H -0.07 0.69 -0.06 -0.55 8.24 8.24 2bjyE1 VAL 103 HA -0.04 -0.03 0.40 -0.75 4.13 3.71 2bjyE1 VAL 103 HB 0.03 0.09 0.15 -0.04 2.12 2.35 2bjyE1 VAL 103 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 2bjyE1 VAL 103 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 2bjyE1 GLY 104 H -0.04 0.69 -0.20 -0.55 8.43 8.33 2bjyE1 GLY 104 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.85 2bjyE1 GLY 104 HA3 -0.05 0.10 0.32 -0.51 4.01 3.87 2bjyE1 THR 105 H -0.13 0.60 -0.18 -0.55 8.28 8.02 2bjyE1 THR 105 HA -0.23 -0.03 0.48 -0.75 4.39 3.86 2bjyE1 THR 105 HB -0.33 0.17 0.19 -0.04 4.32 4.31 2bjyE1 THR 105 HG23 -0.64 -0.04 -0.01 -0.04 1.22 0.49 2bjyE1 LEU 106 H -0.25 0.67 -0.01 -0.55 8.37 8.23 2bjyE1 LEU 106 HA -0.40 -0.04 0.46 -0.75 4.35 3.62 2bjyE1 LEU 106 HB2 -0.05 0.12 0.16 -0.04 1.64 1.83 2bjyE1 LEU 106 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 2bjyE1 LEU 106 HG -0.15 0.13 0.00 -0.04 1.64 1.58 2bjyE1 LEU 106 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2bjyE1 LEU 106 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 2bjyE1 GLU 107 H -0.09 0.79 -0.11 -0.55 8.60 8.65 2bjyE1 GLU 107 HA -0.02 -0.03 0.42 -0.75 4.29 3.91 2bjyE1 GLU 107 HB2 -0.03 0.15 0.17 -0.04 2.09 2.33 2bjyE1 GLU 107 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 2bjyE1 GLU 107 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 2bjyE1 GLU 107 HG3 0.01 0.11 0.04 -0.04 2.34 2.46 2bjyE1 LEU 108 H -0.11 0.58 -0.10 -0.55 8.37 8.20 2bjyE1 LEU 108 HA -0.03 0.00 0.47 -0.75 4.35 4.03 2bjyE1 LEU 108 HB2 -0.07 0.06 0.12 -0.04 1.64 1.72 2bjyE1 LEU 108 HB3 -0.15 0.11 0.21 -0.04 1.64 1.77 2bjyE1 LEU 108 HG -0.01 -0.06 -0.00 -0.04 1.64 1.53 2bjyE1 LEU 108 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 2bjyE1 LEU 108 HD23 -0.06 -0.03 -0.23 -0.04 0.89 0.53 2bjyE1 LEU 109 H -0.24 0.72 -0.07 -0.55 8.37 8.23 2bjyE1 LEU 109 HA -0.14 -0.03 0.43 -0.75 4.35 3.85 2bjyE1 LEU 109 HB2 -0.40 0.13 0.19 -0.04 1.64 1.51 2bjyE1 LEU 109 HB3 -0.64 -0.07 0.03 -0.04 1.64 0.93 2bjyE1 LEU 109 HG -0.56 0.19 0.03 -0.04 1.64 1.26 2bjyE1 LEU 109 HD13 -0.54 -0.02 -0.04 -0.04 0.93 0.30 2bjyE1 LEU 109 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.64 2bjyE1 ARG 110 H -0.12 0.71 -0.09 -0.55 8.46 8.41 2bjyE1 ARG 110 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 2bjyE1 ARG 110 HB2 0.01 0.03 0.09 -0.04 1.90 1.98 2bjyE1 ARG 110 HB3 0.00 0.19 0.22 -0.04 1.80 2.17 2bjyE1 ARG 110 HG2 0.06 -0.04 -0.25 -0.04 1.67 1.40 2bjyE1 ARG 110 HG3 0.07 -0.05 0.01 -0.04 1.67 1.65 2bjyE1 ARG 110 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 2bjyE1 ARG 110 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 2bjyE1 ASP 111 H 0.02 0.64 -0.10 -0.55 8.40 8.42 2bjyE1 ASP 111 HA 0.06 -0.01 0.36 -0.75 4.63 4.29 2bjyE1 ASP 111 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 2bjyE1 ASP 111 HB3 0.04 -0.06 0.04 -0.04 2.70 2.69 2bjyE1 GLU 112 H 0.11 0.59 -0.12 -0.55 8.60 8.64 2bjyE1 GLU 112 HA 0.21 0.03 0.55 -0.75 4.29 4.33 2bjyE1 GLU 112 HB2 0.24 0.10 0.16 -0.04 2.09 2.54 2bjyE1 GLU 112 HB3 0.37 -0.06 0.01 -0.04 1.99 2.26 2bjyE1 GLU 112 HG2 0.13 -0.04 0.04 -0.04 2.34 2.43 2bjyE1 GLU 112 HG3 0.10 0.20 0.08 -0.04 2.34 2.67 2bjyE1 TYR 113 H 0.43 0.77 -0.06 -0.55 8.29 8.89 2bjyE1 TYR 113 HA 0.40 -0.05 0.47 -0.75 4.56 4.64 2bjyE1 TYR 113 HB2 0.16 0.22 0.24 -0.04 3.06 3.63 2bjyE1 TYR 113 HB3 0.17 -0.05 0.03 -0.04 2.98 3.08 2bjyE1 TYR 113 HD2 0.27 -0.03 -0.02 -0.04 7.15 7.33 2bjyE1 TYR 113 HE2 0.17 -0.04 -0.02 -0.04 6.85 6.92 2bjyE1 LYS 114 H 0.18 0.61 -0.13 -0.55 8.42 8.53 2bjyE1 LYS 114 HA 0.05 -0.04 0.41 -0.75 4.32 3.99 2bjyE1 LYS 114 HB2 0.08 0.05 0.10 -0.04 1.87 2.06 2bjyE1 LYS 114 HB3 0.06 0.19 0.21 -0.04 1.79 2.21 2bjyE1 LYS 114 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2bjyE1 LYS 114 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 2bjyE1 LYS 114 HD2 0.02 -0.06 0.11 -0.04 1.69 1.72 2bjyE1 LYS 114 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2bjyE1 LYS 114 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2bjyE1 LYS 114 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2bjyE1 GLN 115 H 0.06 0.50 -0.16 -0.55 8.47 8.33 2bjyE1 GLN 115 HA -0.04 -0.01 0.41 -0.75 4.36 3.96 2bjyE1 GLN 115 HB2 0.08 0.15 0.21 -0.04 2.15 2.55 2bjyE1 GLN 115 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 2bjyE1 GLN 115 HG2 0.01 -0.05 0.05 -0.04 2.40 2.38 2bjyE1 GLN 115 HG3 0.03 0.04 0.09 -0.04 2.39 2.50 2bjyE1 GLN 115 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2bjyE1 GLN 115 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2bjyE1 GLY 116 H -0.30 0.60 -0.14 -0.55 8.43 8.04 2bjyE1 GLY 116 HA2 -1.15 -0.03 0.43 -0.51 4.01 2.74 2bjyE1 GLY 116 HA3 -1.72 0.06 0.29 -0.51 4.01 2.13 2bjyE1 ILE 117 H -0.16 0.69 -0.09 -0.55 8.25 8.13 2bjyE1 ILE 117 HA -0.11 -0.02 0.44 -0.75 4.18 3.74 2bjyE1 ILE 117 HB -0.03 0.18 0.19 -0.04 1.89 2.19 2bjyE1 ILE 117 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.36 2bjyE1 ILE 117 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 2bjyE1 ILE 117 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2bjyE1 ILE 117 HD13 0.08 -0.01 -0.27 -0.04 0.88 0.64 2bjyE1 GLU 118 H -0.10 0.54 -0.11 -0.55 8.60 8.38 2bjyE1 GLU 118 HA -0.05 0.02 0.43 -0.75 4.29 3.93 2bjyE1 GLU 118 HB2 -0.07 0.16 0.19 -0.04 2.09 2.34 2bjyE1 GLU 118 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2bjyE1 GLU 118 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 2bjyE1 GLU 118 HG3 -0.03 0.12 0.08 -0.04 2.34 2.46 2bjyE1 LEU 119 H -0.16 0.55 -0.11 -0.55 8.37 8.10 2bjyE1 LEU 119 HA -0.07 0.04 0.37 -0.75 4.35 3.94 2bjyE1 LEU 119 HB2 -0.17 0.22 0.15 -0.04 1.64 1.80 2bjyE1 LEU 119 HB3 -0.25 0.05 0.13 -0.04 1.64 1.52 2bjyE1 LEU 119 HG -0.06 -0.14 -0.19 -0.04 1.64 1.21 2bjyE1 LEU 119 HD13 -0.03 0.10 0.02 -0.04 0.93 0.98 2bjyE1 LEU 119 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.49 2bjyE1 THR 120 H -0.16 0.58 -0.19 -0.55 8.28 7.96 2bjyE1 THR 120 HA -0.06 -0.08 0.45 -0.75 4.39 3.95 2bjyE1 THR 120 HB -0.17 0.34 0.16 -0.04 4.32 4.61 2bjyE1 THR 120 HG23 -0.10 0.03 -0.03 -0.04 1.22 1.08 2bjyE1 ASP 121 H -0.07 0.45 -0.32 -0.55 8.40 7.91 2bjyE1 ASP 121 HA -0.04 -0.03 0.46 -0.75 4.63 4.27 2bjyE1 ASP 121 HB2 -0.05 0.19 0.25 -0.04 2.71 3.06 2bjyE1 ASP 121 HB3 -0.03 -0.00 -0.04 -0.04 2.70 2.58 2bjyE1 LYS 122 H -0.04 0.60 0.01 -0.55 8.42 8.43 2bjyE1 LYS 122 HA -0.02 0.01 0.42 -0.75 4.32 3.96 2bjyE1 LYS 122 HB2 -0.04 0.14 0.22 -0.04 1.87 2.15 2bjyE1 LYS 122 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 2bjyE1 LYS 122 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 2bjyE1 LYS 122 HG3 -0.03 0.17 0.09 -0.04 1.46 1.65 2bjyE1 LYS 122 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2bjyE1 LYS 122 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2bjyE1 LYS 122 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2bjyE1 LYS 122 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2bjyE1 GLU 123 H -0.03 0.47 -0.16 -0.55 8.60 8.33 2bjyE1 GLU 123 HA -0.02 0.10 0.54 -0.75 4.29 4.16 2bjyE1 GLU 123 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 2bjyE1 GLU 123 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.94 2bjyE1 GLU 123 HG2 -0.01 0.04 0.08 -0.04 2.34 2.40 2bjyE1 GLU 123 HG3 -0.02 0.13 0.07 -0.04 2.34 2.48 2bjyE1 GLY 124 H -0.03 0.39 -0.58 -0.55 8.43 7.67 2bjyE1 GLY 124 HA2 -0.02 0.06 0.31 -0.51 4.01 3.86 2bjyE1 GLY 124 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 2bjyE1 ASP 125 H -0.03 0.46 -0.15 -0.55 8.40 8.14 2bjyE1 ASP 125 HA -0.02 0.13 0.81 -0.75 4.63 4.79 2bjyE1 ASP 125 HB2 -0.02 0.11 0.04 -0.04 2.71 2.80 2bjyE1 ASP 125 HB3 -0.03 -0.00 0.21 -0.04 2.70 2.84 2bjyE1 ASP 126 H -0.02 0.44 -0.08 -0.55 8.40 8.19 2bjyE1 ASP 126 HA -0.03 0.09 0.33 -0.75 4.63 4.26 2bjyE1 ASP 126 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 2bjyE1 ASP 126 HB3 -0.02 0.00 0.00 -0.04 2.70 2.64 2bjyE1 VAL 127 H -0.03 0.14 -0.12 -0.55 8.24 7.68 2bjyE1 VAL 127 HA -0.04 0.10 0.44 -0.75 4.13 3.88 2bjyE1 VAL 127 HB -0.02 0.01 0.08 -0.04 2.12 2.15 2bjyE1 VAL 127 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 2bjyE1 VAL 127 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 2bjyE1 THR 128 H -0.03 0.11 -0.15 -0.55 8.28 7.67 2bjyE1 THR 128 HA -0.04 0.06 0.45 -0.75 4.39 4.10 2bjyE1 THR 128 HB -0.02 0.08 0.08 -0.04 4.32 4.42 2bjyE1 THR 128 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 2bjyE1 ASN 129 H -0.05 0.49 -0.30 -0.55 8.53 8.13 2bjyE1 ASN 129 HA -0.07 0.02 0.37 -0.75 4.76 4.33 2bjyE1 ASN 129 HB2 -0.05 0.10 -0.08 -0.04 2.88 2.82 2bjyE1 ASN 129 HB3 -0.04 0.19 0.17 -0.04 2.79 3.06 2bjyE1 ASN 129 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.85 2bjyE1 ASN 129 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 2bjyE1 ASP 130 H -0.06 0.58 -0.01 -0.55 8.40 8.36 2bjyE1 ASP 130 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 2bjyE1 ASP 130 HB2 -0.06 0.10 0.16 -0.04 2.71 2.87 2bjyE1 ASP 130 HB3 -0.07 -0.03 0.00 -0.04 2.70 2.56 2bjyE1 MET 131 H -0.13 0.55 -0.23 -0.55 8.47 8.12 2bjyE1 MET 131 HA -0.41 -0.00 0.41 -0.75 4.52 3.77 2bjyE1 MET 131 HB2 -0.15 0.07 0.08 -0.04 2.15 2.11 2bjyE1 MET 131 HB3 -0.15 0.09 0.15 -0.04 2.03 2.08 2bjyE1 MET 131 HG2 -0.74 -0.03 -0.15 -0.04 2.63 1.67 2bjyE1 MET 131 HG3 -0.34 -0.02 -0.00 -0.04 2.56 2.16 2bjyE1 MET 131 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.10 2bjyE1 LEU 132 H -0.14 0.68 -0.05 -0.55 8.37 8.32 2bjyE1 LEU 132 HA 0.00 -0.03 0.44 -0.75 4.35 4.01 2bjyE1 LEU 132 HB2 -0.07 0.26 0.18 -0.04 1.64 1.97 2bjyE1 LEU 132 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2bjyE1 LEU 132 HG -0.11 -0.04 0.01 -0.04 1.64 1.46 2bjyE1 LEU 132 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2bjyE1 LEU 132 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.62 2bjyE1 ILE 133 H -0.06 0.53 -0.13 -0.55 8.25 8.04 2bjyE1 ILE 133 HA 0.06 0.00 0.44 -0.75 4.18 3.92 2bjyE1 ILE 133 HB -0.04 0.09 0.13 -0.04 1.89 2.02 2bjyE1 ILE 133 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 2bjyE1 ILE 133 HG13 -0.02 0.13 0.04 -0.04 1.21 1.32 2bjyE1 ILE 133 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.81 2bjyE1 ILE 133 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 2bjyE1 ALA 134 H -0.13 0.67 -0.07 -0.55 8.40 8.32 2bjyE1 ALA 134 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2bjyE1 ALA 134 HB3 -0.18 0.04 0.12 -0.04 1.41 1.35 2bjyE1 PHE 135 H -0.06 0.46 -0.24 -0.55 8.34 7.94 2bjyE1 PHE 135 HA 0.08 0.03 0.49 -0.75 4.62 4.47 2bjyE1 PHE 135 HB2 0.32 0.14 0.15 -0.04 3.15 3.72 2bjyE1 PHE 135 HB3 0.39 -0.07 0.04 -0.04 3.06 3.38 2bjyE1 PHE 135 HD2 0.03 -0.04 -0.09 -0.04 7.28 7.14 2bjyE1 PHE 135 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 2bjyE1 PHE 135 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 2bjyE1 LYS 136 H 0.31 0.63 -0.02 -0.55 8.42 8.79 2bjyE1 LYS 136 HA 0.22 -0.03 0.48 -0.75 4.32 4.24 2bjyE1 LYS 136 HB2 0.27 0.10 0.12 -0.04 1.87 2.31 2bjyE1 LYS 136 HB3 0.14 0.10 0.13 -0.04 1.79 2.12 2bjyE1 LYS 136 HG2 0.12 -0.06 -0.05 -0.04 1.46 1.42 2bjyE1 LYS 136 HG3 0.15 -0.02 0.09 -0.04 1.46 1.64 2bjyE1 LYS 136 HD2 0.13 0.01 -0.08 -0.04 1.69 1.70 2bjyE1 LYS 136 HD3 0.08 0.00 -0.04 -0.04 1.68 1.68 2bjyE1 LYS 136 HE2 0.09 0.05 -0.03 -0.04 2.99 3.06 2bjyE1 LYS 136 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2bjyE1 ALA 137 H 0.13 0.63 -0.23 -0.55 8.40 8.39 2bjyE1 ALA 137 HA 0.08 -0.01 0.38 -0.75 4.34 4.04 2bjyE1 ALA 137 HB3 0.06 0.07 0.10 -0.04 1.41 1.60 2bjyE1 SER 138 H 0.16 0.39 -0.24 -0.55 8.46 8.22 2bjyE1 SER 138 HA 0.07 0.02 0.47 -0.75 4.49 4.30 2bjyE1 SER 138 HB2 0.12 0.07 0.14 -0.04 3.95 4.24 2bjyE1 SER 138 HB3 0.15 0.15 0.19 -0.04 3.93 4.38 2bjyE1 ILE 139 H 0.23 0.65 0.03 -0.55 8.25 8.61 2bjyE1 ILE 139 HA 0.42 -0.02 0.41 -0.75 4.18 4.22 2bjyE1 ILE 139 HB 0.14 0.07 0.21 -0.04 1.89 2.28 2bjyE1 ILE 139 HG12 0.30 -0.05 0.04 -0.04 1.49 1.74 2bjyE1 ILE 139 HG13 0.34 0.02 0.07 -0.04 1.21 1.61 2bjyE1 ILE 139 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.85 2bjyE1 ILE 139 HD13 -0.15 -0.02 -0.19 -0.04 0.88 0.49 2bjyE1 ASP 140 H 0.15 0.80 -0.09 -0.55 8.40 8.72 2bjyE1 ASP 140 HA 0.15 -0.01 0.38 -0.75 4.63 4.39 2bjyE1 ASP 140 HB2 0.11 0.15 0.12 -0.04 2.71 3.04 2bjyE1 ASP 140 HB3 0.10 -0.06 -0.01 -0.04 2.70 2.69 2bjyE1 LYS 141 H 0.14 0.46 -0.21 -0.55 8.42 8.26 2bjyE1 LYS 141 HA 0.39 -0.01 0.48 -0.75 4.32 4.42 2bjyE1 LYS 141 HB2 0.11 0.11 0.19 -0.04 1.87 2.24 2bjyE1 LYS 141 HB3 -0.04 0.12 0.22 -0.04 1.79 2.05 2bjyE1 LYS 141 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.38 2bjyE1 LYS 141 HG3 0.47 -0.04 0.08 -0.04 1.46 1.93 2bjyE1 LYS 141 HD2 0.11 -0.00 0.01 -0.04 1.69 1.77 2bjyE1 LYS 141 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2bjyE1 LYS 141 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2bjyE1 LYS 141 HE3 0.24 -0.02 -0.00 -0.04 2.99 3.16 2bjyE1 HIS 142 H 0.16 0.67 -0.03 -0.55 8.41 8.68 2bjyE1 HIS 142 HA 0.04 -0.04 0.38 -0.75 4.63 4.26 2bjyE1 HIS 142 HB2 0.30 0.14 0.19 -0.04 3.26 3.85 2bjyE1 HIS 142 HB3 0.51 -0.07 0.01 -0.04 3.20 3.61 2bjyE1 HIS 142 HD2 0.26 -0.02 -0.25 -0.04 6.97 6.92 2bjyE1 HIS 142 HE1 0.10 -0.01 -0.03 -0.04 7.75 7.76 2bjyE1 ILE 143 H 0.27 0.70 -0.08 -0.55 8.25 8.59 2bjyE1 ILE 143 HA 0.23 -0.04 0.41 -0.75 4.18 4.03 2bjyE1 ILE 143 HB 0.18 0.09 0.15 -0.04 1.89 2.27 2bjyE1 ILE 143 HG12 0.09 -0.04 -0.02 -0.04 1.49 1.48 2bjyE1 ILE 143 HG13 0.16 0.13 0.01 -0.04 1.21 1.47 2bjyE1 ILE 143 HG23 0.12 -0.02 -0.03 -0.04 0.93 0.96 2bjyE1 ILE 143 HD13 0.07 -0.01 -0.24 -0.04 0.88 0.66 2bjyE1 TRP 144 H 0.33 0.62 -0.07 -0.55 7.97 8.30 2bjyE1 TRP 144 HA 0.05 -0.04 0.41 -0.75 4.62 4.29 2bjyE1 TRP 144 HB2 0.03 -0.07 0.14 -0.04 3.23 3.28 2bjyE1 TRP 144 HB3 0.02 0.15 0.25 -0.04 3.23 3.61 2bjyE1 TRP 144 HD1 0.02 -0.03 0.04 -0.04 7.22 7.21 2bjyE1 TRP 144 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.12 2bjyE1 TRP 144 HE3 -0.03 0.05 0.13 -0.04 7.59 7.71 2bjyE1 TRP 144 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 2bjyE1 TRP 144 HZ3 -0.04 -0.02 0.01 -0.04 7.13 7.03 2bjyE1 TRP 144 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 2bjyE1 MET 145 H -0.23 0.62 -0.06 -0.55 8.47 8.25 2bjyE1 MET 145 HA -1.03 -0.01 0.36 -0.75 4.52 3.09 2bjyE1 MET 145 HB2 -0.55 0.06 0.16 -0.04 2.15 1.78 2bjyE1 MET 145 HB3 -0.71 -0.07 0.02 -0.04 2.03 1.24 2bjyE1 MET 145 HG2 -1.71 -0.05 0.02 -0.04 2.63 0.85 2bjyE1 MET 145 HG3 -0.70 0.23 0.04 -0.04 2.56 2.09 2bjyE1 MET 145 HE3 -0.30 -0.01 -0.08 -0.04 2.10 1.67 2bjyE1 PHE 146 H -0.01 0.83 0.04 -0.55 8.34 8.64 2bjyE1 PHE 146 HA 0.03 -0.02 0.45 -0.75 4.62 4.33 2bjyE1 PHE 146 HB2 0.04 0.11 0.11 -0.04 3.15 3.37 2bjyE1 PHE 146 HB3 0.05 -0.05 0.05 -0.04 3.06 3.07 2bjyE1 PHE 146 HD2 -0.04 0.08 -0.02 -0.04 7.28 7.26 2bjyE1 PHE 146 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 2bjyE1 PHE 146 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 2bjyE1 LYS 147 H 0.14 0.73 -0.07 -0.55 8.42 8.68 2bjyE1 LYS 147 HA 0.13 -0.02 0.54 -0.75 4.32 4.23 2bjyE1 LYS 147 HB2 0.14 0.13 -0.00 -0.04 1.87 2.10 2bjyE1 LYS 147 HB3 0.11 0.03 -0.32 -0.04 1.79 1.56 2bjyE1 LYS 147 HG2 0.11 -0.10 -0.02 -0.04 1.46 1.40 2bjyE1 LYS 147 HG3 0.13 0.02 0.03 -0.04 1.46 1.60 2bjyE1 LYS 147 HD2 0.10 0.23 -0.00 -0.04 1.69 1.98 2bjyE1 LYS 147 HD3 0.08 0.06 -0.11 -0.04 1.68 1.67 2bjyE1 LYS 147 HE2 0.06 -0.05 -0.06 -0.04 2.99 2.91 2bjyE1 LYS 147 HE3 0.06 -0.06 -0.05 -0.04 2.99 2.91 2bjyE1 ALA 148 H -0.02 0.56 -0.11 -0.55 8.40 8.28 2bjyE1 ALA 148 HA 0.06 0.10 0.45 -0.75 4.34 4.19 2bjyE1 ALA 148 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 2bjyE1 PHE 149 H 0.10 0.58 -0.07 -0.55 8.34 8.39 2bjyE1 PHE 149 HA -0.03 -0.01 0.43 -0.75 4.62 4.25 2bjyE1 PHE 149 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.09 2bjyE1 PHE 149 HB3 0.00 0.14 0.19 -0.04 3.06 3.36 2bjyE1 PHE 149 HD2 0.05 0.08 -0.03 -0.04 7.28 7.34 2bjyE1 PHE 149 HE2 0.06 -0.06 -0.07 -0.04 7.38 7.27 2bjyE1 PHE 149 HZ 0.06 -0.12 -0.06 -0.04 7.32 7.16 2bjyE1 LEU 150 H 0.14 0.38 -0.38 -0.55 8.37 7.96 2bjyE1 LEU 150 HA -0.20 -0.04 0.50 -0.75 4.35 3.85 2bjyE1 LEU 150 HB2 0.08 0.14 0.17 -0.04 1.64 1.99 2bjyE1 LEU 150 HB3 0.03 -0.08 0.13 -0.04 1.64 1.67 2bjyE1 LEU 150 HG 0.31 0.17 0.04 -0.04 1.64 2.12 2bjyE1 LEU 150 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 2bjyE1 LEU 150 HD23 0.11 -0.06 -0.02 -0.04 0.89 0.88 2bjyE1 GLY 151 H -0.04 0.45 -0.60 -0.55 8.43 7.69 2bjyE1 GLY 151 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 2bjyE1 GLY 151 HA3 -0.03 -0.03 0.52 -0.51 4.01 3.96 2bjyE1 LYS 152 H 0.04 0.78 0.00 -0.55 8.42 8.69 2bjyE1 LYS 152 HA 0.04 0.08 0.86 -0.75 4.32 4.54 2bjyE1 LYS 152 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 2bjyE1 LYS 152 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 2bjyE1 LYS 152 HG2 0.02 0.02 -0.21 -0.04 1.46 1.25 2bjyE1 LYS 152 HG3 0.02 0.10 -0.40 -0.04 1.46 1.14 2bjyE1 LYS 152 HD2 0.03 0.09 -0.03 -0.04 1.69 1.74 2bjyE1 LYS 152 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.55 2bjyE1 LYS 152 HE2 0.04 0.00 -0.04 -0.04 2.99 2.94 2bjyE1 LYS 152 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 2bjyE1 ALA 153 H 0.06 0.08 0.09 -0.55 8.40 8.08 2bjyE1 ALA 153 HA 0.12 0.15 0.54 -0.75 4.34 4.40 2bjyE1 ALA 153 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 2bjyE1 PRO 154 HA 0.16 0.15 0.30 -0.51 4.44 4.54 2bjyE1 PRO 154 HB2 0.10 -0.02 0.03 -0.04 2.28 2.35 2bjyE1 PRO 154 HB3 0.19 0.04 0.02 -0.04 2.02 2.24 2bjyE1 PRO 154 HG2 0.11 0.03 0.09 -0.04 2.03 2.22 2bjyE1 PRO 154 HG3 0.43 0.08 0.13 -0.04 2.03 2.63 2bjyE1 PRO 154 HD2 0.10 0.05 0.17 -0.04 3.68 3.96 2bjyE1 PRO 154 HD3 0.21 0.18 0.22 -0.04 3.65 4.22 2bjyE1 LEU 155 H 0.07 0.08 -0.25 -0.55 8.37 7.72 2bjyE1 LEU 155 HA 0.05 0.23 0.72 -0.75 4.35 4.60 2bjyE1 LEU 155 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 2bjyE1 LEU 155 HB3 0.03 0.02 0.13 -0.04 1.64 1.79 2bjyE1 LEU 155 HG 0.05 -0.07 -0.13 -0.04 1.64 1.45 2bjyE1 LEU 155 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2bjyE1 LEU 155 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 2bjyE1 GLU 156 H 0.06 0.41 -0.54 -0.55 8.60 7.99 2bjyE1 GLU 156 HA 0.03 0.27 0.77 -0.75 4.29 4.61 2bjyE1 GLU 156 HB2 0.04 -0.04 0.01 -0.04 2.09 2.06 2bjyE1 GLU 156 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 2bjyE1 GLU 156 HG2 0.02 0.05 -0.06 -0.04 2.34 2.32 2bjyE1 GLU 156 HG3 0.03 -0.04 -0.42 -0.04 2.34 1.87