============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -14.470 -16.893 -16.534 -99.200 -91.000 PHE 5 1.000 -16.462 -16.136 -5.213 -99.200 -91.000 TYR 23 0.840 -20.110 -4.531 -4.064 -99.200 -91.000 PHE 62 1.000 -11.257 -38.702 -20.147 -99.200 -91.000 PHE 64 1.000 -16.272 -33.350 -11.659 -99.200 -91.000 TYR 78 0.840 -24.996 -15.046 -20.518 -99.200 -91.000 TYR 83 0.840 -25.286 -9.690 -19.987 -99.200 -91.000 TYR 90 0.840 -13.408 -21.998 -15.817 -99.200 -91.000 TYR 97 0.840 -12.511 -31.095 -4.903 -99.200 -91.000 PHE 100 1.000 -1.754 -30.664 -6.791 -99.200 -91.000 PHE 115 1.000 -9.543 -30.810 -26.988 -99.200 -91.000 PHE 126 1.000 -12.274 -12.840 -4.885 -99.200 -91.000 TYR 127 0.840 -7.733 -22.242 -1.859 -99.200 -91.000 PHE 142 1.000 -16.482 -35.824 -6.145 -99.200 -91.000 PHE 147 1.000 -10.789 -36.263 -3.131 -99.200 -91.000 TYR 155 0.840 -8.995 -25.835 -4.621 -99.200 -91.000 HIS 162 0.900 -1.673 -20.779 -12.561 -99.200 -91.000 HIS 179 0.900 -19.914 -9.335 0.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjnA1 MET 1 HA 0.08 -0.08 0.22 -0.75 4.52 3.98 3hjnA1 MET 1 HB2 0.06 0.05 0.03 -0.04 2.15 2.24 3hjnA1 MET 1 HB3 0.08 -0.13 0.11 -0.04 2.03 2.05 3hjnA1 MET 1 HG2 0.07 -0.06 -0.15 -0.04 2.63 2.45 3hjnA1 MET 1 HG3 0.05 0.06 -0.01 -0.04 2.56 2.62 3hjnA1 MET 1 HE3 0.10 -0.03 -0.13 -0.04 2.10 2.00 3hjnA1 PHE 2 H 0.16 0.13 0.14 -0.55 8.34 8.21 3hjnA1 PHE 2 HA -0.02 0.27 0.96 -0.75 4.62 5.08 3hjnA1 PHE 2 HB2 -0.02 0.11 -0.00 -0.04 3.15 3.19 3hjnA1 PHE 2 HB3 -0.04 -0.13 0.25 -0.04 3.06 3.10 3hjnA1 PHE 2 HD2 -0.07 0.23 -0.11 -0.04 7.28 7.29 3hjnA1 PHE 2 HE2 -0.21 -0.00 -0.35 -0.04 7.38 6.78 3hjnA1 PHE 2 HZ -1.14 -0.06 -0.17 -0.04 7.32 5.92 3hjnA1 ILE 3 H 0.18 0.76 0.33 -0.55 8.25 8.96 3hjnA1 ILE 3 HA -0.21 0.34 1.16 -0.75 4.18 4.71 3hjnA1 ILE 3 HB 0.12 -0.04 0.03 -0.04 1.89 1.95 3hjnA1 ILE 3 HG12 -0.05 0.05 -0.15 -0.04 1.49 1.31 3hjnA1 ILE 3 HG13 0.05 -0.12 -0.53 -0.04 1.21 0.56 3hjnA1 ILE 3 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3hjnA1 ILE 3 HD13 0.12 0.01 -0.16 -0.04 0.88 0.81 3hjnA1 THR 4 H -0.28 0.59 0.46 -0.55 8.28 8.50 3hjnA1 THR 4 HA 0.04 0.22 1.16 -0.75 4.39 5.06 3hjnA1 THR 4 HB 0.03 -0.06 -0.04 -0.04 4.32 4.20 3hjnA1 THR 4 HG23 -0.46 0.00 -0.22 -0.04 1.22 0.50 3hjnA1 PHE 5 H 0.26 0.57 0.40 -0.55 8.34 9.02 3hjnA1 PHE 5 HA 0.11 0.29 1.02 -0.75 4.62 5.29 3hjnA1 PHE 5 HB2 0.05 -0.02 0.18 -0.04 3.15 3.32 3hjnA1 PHE 5 HB3 0.04 -0.05 0.02 -0.04 3.06 3.02 3hjnA1 PHE 5 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 3hjnA1 PHE 5 HE2 -0.06 0.02 -0.16 -0.04 7.38 7.14 3hjnA1 PHE 5 HZ -0.10 0.05 -0.18 -0.04 7.32 7.05 3hjnA1 GLU 6 H 0.10 0.79 0.41 -0.55 8.60 9.36 3hjnA1 GLU 6 HA 0.13 0.11 0.85 -0.75 4.29 4.63 3hjnA1 GLU 6 HB2 0.05 0.09 -0.08 -0.04 2.09 2.11 3hjnA1 GLU 6 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.83 3hjnA1 GLU 6 HG2 0.10 0.03 -0.62 -0.04 2.34 1.81 3hjnA1 GLU 6 HG3 0.13 0.03 -0.21 -0.04 2.34 2.24 3hjnA1 GLY 7 H 0.00 0.13 0.10 -0.55 8.43 8.12 3hjnA1 GLY 7 HA2 -0.17 0.01 0.33 -0.51 4.01 3.68 3hjnA1 GLY 7 HA3 -0.10 0.24 0.80 -0.51 4.01 4.44 3hjnA1 ILE 8 H 0.14 0.15 0.13 -0.55 8.25 8.12 3hjnA1 ILE 8 HA 0.38 0.07 0.39 -0.75 4.18 4.27 3hjnA1 ILE 8 HB 0.13 0.01 0.12 -0.04 1.89 2.11 3hjnA1 ILE 8 HG12 0.07 -0.05 0.04 -0.04 1.49 1.50 3hjnA1 ILE 8 HG13 0.08 0.10 -0.41 -0.04 1.21 0.94 3hjnA1 ILE 8 HG23 0.10 0.01 0.05 -0.04 0.93 1.05 3hjnA1 ILE 8 HD13 0.05 0.02 -0.12 -0.04 0.88 0.78 3hjnA1 ASP 9 H 0.25 0.13 0.11 -0.55 8.40 8.35 3hjnA1 ASP 9 HA 0.11 -0.00 0.43 -0.75 4.63 4.42 3hjnA1 ASP 9 HB2 0.15 0.03 0.05 -0.04 2.71 2.90 3hjnA1 ASP 9 HB3 0.12 0.07 -0.01 -0.04 2.70 2.83 3hjnA1 GLY 10 H 0.05 0.05 0.18 -0.55 8.43 8.17 3hjnA1 GLY 10 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 3hjnA1 GLY 10 HA3 0.04 0.33 0.59 -0.51 4.01 4.46 3hjnA1 SER 11 H 0.04 0.35 -0.18 -0.55 8.46 8.12 3hjnA1 SER 11 HA -0.02 0.15 0.42 -0.75 4.49 4.29 3hjnA1 SER 11 HB2 -0.08 0.09 0.00 -0.04 3.95 3.92 3hjnA1 SER 11 HB3 -0.01 -0.05 -0.04 -0.04 3.93 3.79 3hjnA1 GLY 12 H -0.00 -0.10 -0.17 -0.55 8.43 7.61 3hjnA1 GLY 12 HA2 -0.03 0.01 0.16 -0.51 4.01 3.64 3hjnA1 GLY 12 HA3 -0.04 0.32 0.77 -0.51 4.01 4.55 3hjnA1 LYS 13 H 0.00 0.04 -0.02 -0.55 8.42 7.89 3hjnA1 LYS 13 HA -0.02 0.15 0.26 -0.75 4.32 3.96 3hjnA1 LYS 13 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 3hjnA1 LYS 13 HB3 0.06 0.06 -0.12 -0.04 1.79 1.75 3hjnA1 LYS 13 HG2 0.12 0.11 -0.26 -0.04 1.46 1.40 3hjnA1 LYS 13 HG3 0.04 -0.05 -0.19 -0.04 1.46 1.22 3hjnA1 LYS 13 HD2 0.13 0.08 -0.32 -0.04 1.69 1.54 3hjnA1 LYS 13 HD3 0.10 -0.07 -0.49 -0.04 1.68 1.17 3hjnA1 LYS 13 HE2 0.06 -0.04 -0.10 -0.04 2.99 2.87 3hjnA1 LYS 13 HE3 0.09 0.03 -0.07 -0.04 2.99 3.00 3hjnA1 SER 14 H -0.04 0.08 -0.07 -0.55 8.46 7.89 3hjnA1 SER 14 HA -0.09 0.11 0.33 -0.75 4.49 4.08 3hjnA1 SER 14 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 3hjnA1 SER 14 HB3 -0.04 0.09 -0.01 -0.04 3.93 3.92 3hjnA1 THR 15 H -0.08 0.02 -0.35 -0.55 8.28 7.32 3hjnA1 THR 15 HA -0.09 0.08 0.36 -0.75 4.39 3.99 3hjnA1 THR 15 HB -0.08 0.08 0.06 -0.04 4.32 4.34 3hjnA1 THR 15 HG23 -0.08 0.01 -0.11 -0.04 1.22 0.99 3hjnA1 GLN 16 H -0.17 0.51 -0.09 -0.55 8.47 8.17 3hjnA1 GLN 16 HA -0.17 -0.00 0.35 -0.75 4.36 3.79 3hjnA1 GLN 16 HB2 -0.29 0.08 0.07 -0.04 2.15 1.97 3hjnA1 GLN 16 HB3 -0.19 -0.01 -0.10 -0.04 2.02 1.68 3hjnA1 GLN 16 HG2 -0.08 0.10 0.03 -0.04 2.40 2.41 3hjnA1 GLN 16 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.22 3hjnA1 GLN 16 HE21 -0.03 0.26 0.07 -0.04 6.97 7.22 3hjnA1 GLN 16 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.59 3hjnA1 ILE 17 H -0.54 0.60 -0.18 -0.55 8.25 7.58 3hjnA1 ILE 17 HA -0.80 0.07 0.36 -0.75 4.18 3.06 3hjnA1 ILE 17 HB -0.64 0.01 -0.01 -0.04 1.89 1.21 3hjnA1 ILE 17 HG12 -0.05 -0.00 -0.16 -0.04 1.49 1.24 3hjnA1 ILE 17 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.09 3hjnA1 ILE 17 HG23 -0.15 0.04 -0.09 -0.04 0.93 0.69 3hjnA1 ILE 17 HD13 0.11 0.00 -0.46 -0.04 0.88 0.49 3hjnA1 GLN 18 H -0.19 0.43 -0.26 -0.55 8.47 7.90 3hjnA1 GLN 18 HA -0.07 0.05 0.49 -0.75 4.36 4.08 3hjnA1 GLN 18 HB2 -0.10 0.15 0.19 -0.04 2.15 2.35 3hjnA1 GLN 18 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 3hjnA1 GLN 18 HG2 -0.08 0.17 0.08 -0.04 2.40 2.53 3hjnA1 GLN 18 HG3 -0.06 -0.05 0.00 -0.04 2.39 2.24 3hjnA1 GLN 18 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3hjnA1 GLN 18 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.55 3hjnA1 LEU 19 H -0.16 0.53 -0.01 -0.55 8.37 8.19 3hjnA1 LEU 19 HA -0.16 0.00 0.34 -0.75 4.35 3.77 3hjnA1 LEU 19 HB2 -0.27 0.09 0.08 -0.04 1.64 1.50 3hjnA1 LEU 19 HB3 -0.86 -0.03 0.01 -0.04 1.64 0.72 3hjnA1 LEU 19 HG -0.18 0.18 -0.00 -0.04 1.64 1.59 3hjnA1 LEU 19 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.53 3hjnA1 LEU 19 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.63 3hjnA1 LEU 20 H -0.06 0.41 -0.50 -0.55 8.37 7.67 3hjnA1 LEU 20 HA 0.23 0.03 0.41 -0.75 4.35 4.26 3hjnA1 LEU 20 HB2 0.15 -0.01 0.01 -0.04 1.64 1.75 3hjnA1 LEU 20 HB3 0.07 0.11 0.07 -0.04 1.64 1.85 3hjnA1 LEU 20 HG 0.19 0.01 -0.33 -0.04 1.64 1.47 3hjnA1 LEU 20 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 3hjnA1 LEU 20 HD23 0.38 -0.00 -0.14 -0.04 0.89 1.08 3hjnA1 ALA 21 H 0.01 0.43 -0.19 -0.55 8.40 8.10 3hjnA1 ALA 21 HA 0.07 0.03 0.35 -0.75 4.34 4.04 3hjnA1 ALA 21 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 3hjnA1 GLN 22 H 0.02 0.54 -0.14 -0.55 8.47 8.34 3hjnA1 GLN 22 HA 0.01 0.01 0.41 -0.75 4.36 4.04 3hjnA1 GLN 22 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 3hjnA1 GLN 22 HB3 0.01 0.12 0.14 -0.04 2.02 2.24 3hjnA1 GLN 22 HG2 0.03 0.03 -0.25 -0.04 2.40 2.17 3hjnA1 GLN 22 HG3 0.00 -0.03 0.00 -0.04 2.39 2.32 3hjnA1 GLN 22 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 3hjnA1 GLN 22 HE22 0.02 0.02 -0.05 -0.04 7.69 7.65 3hjnA1 TYR 23 H 0.21 0.46 -0.14 -0.55 8.29 8.27 3hjnA1 TYR 23 HA 0.05 -0.02 0.36 -0.75 4.56 4.19 3hjnA1 TYR 23 HB2 0.19 -0.03 0.11 -0.04 3.06 3.30 3hjnA1 TYR 23 HB3 0.12 0.14 0.14 -0.04 2.98 3.34 3hjnA1 TYR 23 HD2 0.06 0.01 -0.14 -0.04 7.15 7.04 3hjnA1 TYR 23 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 3hjnA1 LEU 24 H 0.18 0.49 -0.27 -0.55 8.37 8.22 3hjnA1 LEU 24 HA -0.03 0.09 0.51 -0.75 4.35 4.16 3hjnA1 LEU 24 HB2 0.09 0.07 0.05 -0.04 1.64 1.81 3hjnA1 LEU 24 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.57 3hjnA1 LEU 24 HG 0.28 0.07 -0.03 -0.04 1.64 1.91 3hjnA1 LEU 24 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.87 3hjnA1 LEU 24 HD23 0.19 0.00 -0.08 -0.04 0.89 0.96 3hjnA1 GLU 25 H 0.01 0.50 -0.09 -0.55 8.60 8.48 3hjnA1 GLU 25 HA -0.03 0.18 0.57 -0.75 4.29 4.26 3hjnA1 GLU 25 HB2 -0.01 0.07 0.28 -0.04 2.09 2.40 3hjnA1 GLU 25 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.90 3hjnA1 GLU 25 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.38 3hjnA1 GLU 25 HG3 0.00 0.04 0.12 -0.04 2.34 2.46 3hjnA1 LYS 26 H -0.05 0.71 0.06 -0.55 8.42 8.59 3hjnA1 LYS 26 HA -0.05 -0.01 0.41 -0.75 4.32 3.91 3hjnA1 LYS 26 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 3hjnA1 LYS 26 HB3 -0.11 0.11 0.07 -0.04 1.79 1.81 3hjnA1 LYS 26 HG2 -0.08 0.02 -0.10 -0.04 1.46 1.27 3hjnA1 LYS 26 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.40 3hjnA1 LYS 26 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3hjnA1 LYS 26 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 3hjnA1 LYS 26 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3hjnA1 LYS 26 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3hjnA1 ARG 27 H -0.16 0.25 -0.66 -0.55 8.46 7.34 3hjnA1 ARG 27 HA -0.12 0.04 0.55 -0.75 4.34 4.05 3hjnA1 ARG 27 HB2 -0.27 0.16 0.15 -0.04 1.90 1.89 3hjnA1 ARG 27 HB3 -0.13 -0.02 0.12 -0.04 1.80 1.72 3hjnA1 ARG 27 HG2 -0.27 -0.05 0.03 -0.04 1.67 1.33 3hjnA1 ARG 27 HG3 -0.16 -0.04 0.05 -0.04 1.67 1.47 3hjnA1 ARG 27 HD2 -0.29 -0.07 -0.16 -0.04 3.22 2.66 3hjnA1 ARG 27 HD3 -0.88 0.27 0.06 -0.04 3.22 2.63 3hjnA1 GLY 28 H -0.07 0.54 -0.57 -0.55 8.43 7.79 3hjnA1 GLY 28 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.76 3hjnA1 GLY 28 HA3 -0.05 -0.02 0.46 -0.51 4.01 3.89 3hjnA1 LYS 29 H -0.05 0.34 0.18 -0.55 8.42 8.34 3hjnA1 LYS 29 HA -0.06 0.16 0.88 -0.75 4.32 4.54 3hjnA1 LYS 29 HB2 -0.02 0.38 -0.03 -0.04 1.87 2.16 3hjnA1 LYS 29 HB3 -0.01 -0.10 -0.20 -0.04 1.79 1.43 3hjnA1 LYS 29 HG2 -0.02 0.08 -0.17 -0.04 1.46 1.30 3hjnA1 LYS 29 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 3hjnA1 LYS 29 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 3hjnA1 LYS 29 HD3 -0.03 -0.00 0.11 -0.04 1.68 1.71 3hjnA1 LYS 29 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 3hjnA1 LYS 29 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hjnA1 LYS 30 H -0.15 0.26 0.13 -0.55 8.42 8.10 3hjnA1 LYS 30 HA -0.16 0.08 0.61 -0.75 4.32 4.09 3hjnA1 LYS 30 HB2 -0.64 0.06 0.26 -0.04 1.87 1.52 3hjnA1 LYS 30 HB3 -1.09 -0.01 0.08 -0.04 1.79 0.72 3hjnA1 LYS 30 HG2 -0.34 -0.04 -0.00 -0.04 1.46 1.04 3hjnA1 LYS 30 HG3 -0.25 -0.00 0.01 -0.04 1.46 1.17 3hjnA1 LYS 30 HD2 -0.92 -0.00 -0.00 -0.04 1.69 0.72 3hjnA1 LYS 30 HD3 -0.25 -0.05 0.01 -0.04 1.68 1.36 3hjnA1 LYS 30 HE2 -0.18 -0.04 0.09 -0.04 2.99 2.82 3hjnA1 LYS 30 HE3 -0.38 0.08 -0.07 -0.04 2.99 2.58 3hjnA1 VAL 31 H -0.03 0.26 0.13 -0.55 8.24 8.05 3hjnA1 VAL 31 HA 0.03 0.29 0.82 -0.75 4.13 4.51 3hjnA1 VAL 31 HB 0.02 0.01 -0.04 -0.04 2.12 2.07 3hjnA1 VAL 31 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 3hjnA1 VAL 31 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.74 3hjnA1 ILE 32 H 0.00 0.82 0.39 -0.55 8.25 8.91 3hjnA1 ILE 32 HA -0.12 0.11 0.88 -0.75 4.18 4.29 3hjnA1 ILE 32 HB -0.21 -0.03 0.15 -0.04 1.89 1.76 3hjnA1 ILE 32 HG12 0.01 0.15 -0.20 -0.04 1.49 1.40 3hjnA1 ILE 32 HG13 -1.04 -0.04 -0.11 -0.04 1.21 -0.02 3hjnA1 ILE 32 HG23 -0.53 -0.02 -0.10 -0.04 0.93 0.25 3hjnA1 ILE 32 HD13 -0.10 0.06 -0.26 -0.04 0.88 0.54 3hjnA1 LEU 33 H -0.04 0.20 0.13 -0.55 8.37 8.11 3hjnA1 LEU 33 HA 0.02 0.36 1.10 -0.75 4.35 5.07 3hjnA1 LEU 33 HB2 0.01 -0.00 -0.05 -0.04 1.64 1.56 3hjnA1 LEU 33 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.67 3hjnA1 LEU 33 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 3hjnA1 LEU 33 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 3hjnA1 LEU 33 HD23 0.00 -0.01 -0.35 -0.04 0.89 0.49 3hjnA1 LYS 34 H 0.04 0.71 0.41 -0.55 8.42 9.03 3hjnA1 LYS 34 HA 0.02 0.11 0.86 -0.75 4.32 4.57 3hjnA1 LYS 34 HB2 0.04 0.04 -0.03 -0.04 1.87 1.88 3hjnA1 LYS 34 HB3 0.05 0.03 -0.00 -0.04 1.79 1.83 3hjnA1 LYS 34 HG2 -0.02 -0.00 -0.39 -0.04 1.46 1.00 3hjnA1 LYS 34 HG3 0.02 0.00 -0.07 -0.04 1.46 1.38 3hjnA1 LYS 34 HD2 0.04 -0.11 0.20 -0.04 1.69 1.78 3hjnA1 LYS 34 HD3 0.02 0.02 0.18 -0.04 1.68 1.86 3hjnA1 LYS 34 HE2 0.06 0.01 0.10 -0.04 2.99 3.11 3hjnA1 LYS 34 HE3 0.04 0.00 0.13 -0.04 2.99 3.12 3hjnA1 ARG 35 H 0.05 0.14 0.14 -0.55 8.46 8.23 3hjnA1 ARG 35 HA 0.07 0.17 1.06 -0.75 4.34 4.88 3hjnA1 ARG 35 HB2 0.05 0.08 0.08 -0.04 1.90 2.07 3hjnA1 ARG 35 HB3 0.03 -0.06 -0.07 -0.04 1.80 1.66 3hjnA1 ARG 35 HG2 0.04 -0.12 0.01 -0.04 1.67 1.56 3hjnA1 ARG 35 HG3 0.05 0.17 -0.39 -0.04 1.67 1.45 3hjnA1 ARG 35 HD2 0.04 0.06 -0.08 -0.04 3.22 3.20 3hjnA1 ARG 35 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.13 3hjnA1 GLU 36 H 0.08 0.56 0.24 -0.55 8.60 8.93 3hjnA1 GLU 36 HA 0.10 -0.01 0.49 -0.75 4.29 4.12 3hjnA1 GLU 36 HB2 0.11 0.11 -0.08 -0.04 2.09 2.20 3hjnA1 GLU 36 HB3 0.12 -0.09 -0.11 -0.04 1.99 1.87 3hjnA1 GLU 36 HG2 0.14 0.14 -0.31 -0.04 2.34 2.26 3hjnA1 GLU 36 HG3 0.21 0.14 -0.24 -0.04 2.34 2.40 3hjnA1 PRO 37 HA 0.16 0.09 0.31 -0.51 4.44 4.48 3hjnA1 PRO 37 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 3hjnA1 PRO 37 HB3 0.29 0.01 0.07 -0.04 2.02 2.36 3hjnA1 PRO 37 HG2 0.10 0.01 -0.04 -0.04 2.03 2.05 3hjnA1 PRO 37 HG3 0.16 0.05 0.05 -0.04 2.03 2.24 3hjnA1 PRO 37 HD2 0.11 0.13 0.35 -0.04 3.68 4.23 3hjnA1 PRO 37 HD3 0.31 0.04 0.18 -0.04 3.65 4.14 3hjnA1 GLY 38 H 0.07 0.10 0.13 -0.55 8.43 8.19 3hjnA1 GLY 38 HA2 0.04 -0.11 -0.22 -0.51 4.01 3.21 3hjnA1 GLY 38 HA3 0.05 0.23 0.78 -0.51 4.01 4.56 3hjnA1 GLY 39 H 0.04 0.13 0.11 -0.55 8.43 8.16 3hjnA1 GLY 39 HA2 0.04 -0.01 0.43 -0.51 4.01 3.96 3hjnA1 GLY 39 HA3 0.06 0.26 0.66 -0.51 4.01 4.48 3hjnA1 THR 40 H 0.04 0.04 -0.38 -0.55 8.28 7.43 3hjnA1 THR 40 HA 0.03 0.31 0.74 -0.75 4.39 4.72 3hjnA1 THR 40 HB 0.02 -0.02 0.12 -0.04 4.32 4.41 3hjnA1 THR 40 HG23 0.04 0.10 -0.28 -0.04 1.22 1.03 3hjnA1 GLU 41 H 0.02 0.26 0.13 -0.55 8.60 8.47 3hjnA1 GLU 41 HA 0.02 0.13 0.39 -0.75 4.29 4.07 3hjnA1 GLU 41 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3hjnA1 GLU 41 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 3hjnA1 GLU 41 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 3hjnA1 GLU 41 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3hjnA1 THR 42 H 0.01 0.15 -0.05 -0.55 8.28 7.85 3hjnA1 THR 42 HA 0.01 0.16 0.50 -0.75 4.39 4.30 3hjnA1 THR 42 HB 0.01 0.03 0.02 -0.04 4.32 4.34 3hjnA1 THR 42 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 3hjnA1 GLY 43 H 0.02 0.06 -0.30 -0.55 8.43 7.67 3hjnA1 GLY 43 HA2 0.03 0.08 0.45 -0.51 4.01 4.06 3hjnA1 GLY 43 HA3 0.04 0.14 0.30 -0.51 4.01 3.97 3hjnA1 GLU 44 H 0.02 0.59 -0.33 -0.55 8.60 8.34 3hjnA1 GLU 44 HA 0.03 0.01 0.41 -0.75 4.29 3.99 3hjnA1 GLU 44 HB2 0.02 0.21 0.14 -0.04 2.09 2.42 3hjnA1 GLU 44 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 3hjnA1 GLU 44 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 3hjnA1 GLU 44 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 3hjnA1 LYS 45 H 0.01 0.27 -0.25 -0.55 8.42 7.90 3hjnA1 LYS 45 HA 0.01 0.05 0.50 -0.75 4.32 4.12 3hjnA1 LYS 45 HB2 0.01 0.13 0.19 -0.04 1.87 2.15 3hjnA1 LYS 45 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 3hjnA1 LYS 45 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 3hjnA1 LYS 45 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 3hjnA1 LYS 45 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 3hjnA1 LYS 45 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 3hjnA1 LYS 45 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3hjnA1 LYS 45 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3hjnA1 ILE 46 H 0.00 0.50 -0.15 -0.55 8.25 8.05 3hjnA1 ILE 46 HA -0.02 0.03 0.45 -0.75 4.18 3.88 3hjnA1 ILE 46 HB -0.00 0.09 0.25 -0.04 1.89 2.18 3hjnA1 ILE 46 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 3hjnA1 ILE 46 HG13 0.00 0.11 0.04 -0.04 1.21 1.32 3hjnA1 ILE 46 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 3hjnA1 ILE 46 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 3hjnA1 ARG 47 H 0.01 0.65 -0.05 -0.55 8.46 8.52 3hjnA1 ARG 47 HA -0.02 -0.03 0.31 -0.75 4.34 3.86 3hjnA1 ARG 47 HB2 0.04 -0.06 -0.23 -0.04 1.90 1.61 3hjnA1 ARG 47 HB3 0.03 0.11 0.09 -0.04 1.80 1.99 3hjnA1 ARG 47 HG2 0.04 -0.02 -0.30 -0.04 1.67 1.36 3hjnA1 ARG 47 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.61 3hjnA1 ARG 47 HD2 0.05 0.28 -0.12 -0.04 3.22 3.39 3hjnA1 ARG 47 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.11 3hjnA1 LYS 48 H 0.01 0.45 -0.33 -0.55 8.42 7.99 3hjnA1 LYS 48 HA 0.02 0.01 0.42 -0.75 4.32 4.02 3hjnA1 LYS 48 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3hjnA1 LYS 48 HB3 0.01 0.11 0.11 -0.04 1.79 1.97 3hjnA1 LYS 48 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.34 3hjnA1 LYS 48 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 3hjnA1 LYS 48 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3hjnA1 LYS 48 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3hjnA1 LYS 48 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3hjnA1 LYS 48 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 3hjnA1 ILE 49 H -0.01 0.43 -0.16 -0.55 8.25 7.95 3hjnA1 ILE 49 HA -0.01 0.02 0.49 -0.75 4.18 3.93 3hjnA1 ILE 49 HB -0.03 0.13 0.16 -0.04 1.89 2.10 3hjnA1 ILE 49 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 3hjnA1 ILE 49 HG13 -0.01 0.09 0.07 -0.04 1.21 1.32 3hjnA1 ILE 49 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 3hjnA1 ILE 49 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3hjnA1 LEU 50 H -0.05 0.46 -0.12 -0.55 8.37 8.12 3hjnA1 LEU 50 HA -0.04 0.04 0.40 -0.75 4.35 3.99 3hjnA1 LEU 50 HB2 -0.11 0.09 0.13 -0.04 1.64 1.71 3hjnA1 LEU 50 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 3hjnA1 LEU 50 HG -0.23 0.01 -0.03 -0.04 1.64 1.35 3hjnA1 LEU 50 HD13 -0.95 -0.04 -0.18 -0.04 0.93 -0.28 3hjnA1 LEU 50 HD23 -0.37 0.00 0.03 -0.04 0.89 0.51 3hjnA1 LEU 51 H 0.05 0.45 -0.15 -0.55 8.37 8.16 3hjnA1 LEU 51 HA 0.15 0.02 0.61 -0.75 4.35 4.38 3hjnA1 LEU 51 HB2 0.06 0.05 0.14 -0.04 1.64 1.86 3hjnA1 LEU 51 HB3 0.08 -0.05 0.01 -0.04 1.64 1.64 3hjnA1 LEU 51 HG 0.14 0.02 0.00 -0.04 1.64 1.76 3hjnA1 LEU 51 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3hjnA1 LEU 51 HD23 0.23 -0.01 0.01 -0.04 0.89 1.07 3hjnA1 GLU 52 H 0.02 0.62 0.02 -0.55 8.60 8.72 3hjnA1 GLU 52 HA 0.01 0.03 0.53 -0.75 4.29 4.10 3hjnA1 GLU 52 HB2 0.01 0.27 0.22 -0.04 2.09 2.54 3hjnA1 GLU 52 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 3hjnA1 GLU 52 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3hjnA1 GLU 52 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 3hjnA1 GLU 53 H -0.01 0.62 -0.08 -0.55 8.60 8.59 3hjnA1 GLU 53 HA -0.02 0.13 0.99 -0.75 4.29 4.63 3hjnA1 GLU 53 HB2 -0.02 0.07 -0.03 -0.04 2.09 2.07 3hjnA1 GLU 53 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 3hjnA1 GLU 53 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3hjnA1 GLU 53 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.22 3hjnA1 GLU 54 H -0.03 0.10 0.17 -0.55 8.60 8.29 3hjnA1 GLU 54 HA -0.08 0.15 0.68 -0.75 4.29 4.29 3hjnA1 GLU 54 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 3hjnA1 GLU 54 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.03 3hjnA1 GLU 54 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.17 3hjnA1 GLU 54 HG3 -0.04 -0.01 -0.31 -0.04 2.34 1.94 3hjnA1 VAL 55 H -0.05 0.27 0.19 -0.55 8.24 8.10 3hjnA1 VAL 55 HA -0.01 0.15 0.80 -0.75 4.13 4.32 3hjnA1 VAL 55 HB 0.02 -0.14 0.01 -0.04 2.12 1.97 3hjnA1 VAL 55 HG13 -0.01 0.02 -0.41 -0.04 0.97 0.53 3hjnA1 VAL 55 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 3hjnA1 THR 56 H 0.02 0.10 0.14 -0.55 8.28 7.99 3hjnA1 THR 56 HA 0.01 0.19 0.45 -0.75 4.39 4.28 3hjnA1 THR 56 HB 0.02 0.07 0.18 -0.04 4.32 4.54 3hjnA1 THR 56 HG23 0.02 0.04 0.09 -0.04 1.22 1.32 3hjnA1 PRO 57 HA 0.07 0.12 0.49 -0.51 4.44 4.60 3hjnA1 PRO 57 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 3hjnA1 PRO 57 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 3hjnA1 PRO 57 HG2 0.02 0.12 0.14 -0.04 2.03 2.27 3hjnA1 PRO 57 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 3hjnA1 PRO 57 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 3hjnA1 PRO 57 HD3 0.01 0.16 0.27 -0.04 3.65 4.05 3hjnA1 LYS 58 H 0.01 0.14 -0.13 -0.55 8.42 7.88 3hjnA1 LYS 58 HA -0.20 0.15 0.53 -0.75 4.32 4.05 3hjnA1 LYS 58 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 3hjnA1 LYS 58 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.78 3hjnA1 LYS 58 HG2 -0.10 0.04 -0.00 -0.04 1.46 1.36 3hjnA1 LYS 58 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 3hjnA1 LYS 58 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 3hjnA1 LYS 58 HD3 0.07 0.01 -0.00 -0.04 1.68 1.72 3hjnA1 LYS 58 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 3hjnA1 LYS 58 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 3hjnA1 ALA 59 H 0.07 0.09 -0.18 -0.55 8.40 7.83 3hjnA1 ALA 59 HA 0.33 0.08 0.38 -0.75 4.34 4.38 3hjnA1 ALA 59 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 3hjnA1 GLU 60 H 0.05 0.52 -0.32 -0.55 8.60 8.30 3hjnA1 GLU 60 HA -0.00 0.04 0.33 -0.75 4.29 3.90 3hjnA1 GLU 60 HB2 0.09 0.10 -0.04 -0.04 2.09 2.21 3hjnA1 GLU 60 HB3 0.12 0.07 0.11 -0.04 1.99 2.25 3hjnA1 GLU 60 HG2 0.50 -0.06 -0.23 -0.04 2.34 2.51 3hjnA1 GLU 60 HG3 0.36 0.00 -0.02 -0.04 2.34 2.64 3hjnA1 LEU 61 H 0.01 0.45 -0.30 -0.55 8.37 7.98 3hjnA1 LEU 61 HA 0.22 -0.02 0.41 -0.75 4.35 4.20 3hjnA1 LEU 61 HB2 -0.05 0.01 0.11 -0.04 1.64 1.67 3hjnA1 LEU 61 HB3 -0.33 0.14 0.21 -0.04 1.64 1.62 3hjnA1 LEU 61 HG -0.20 -0.00 -0.36 -0.04 1.64 1.04 3hjnA1 LEU 61 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3hjnA1 LEU 61 HD23 -0.25 -0.00 -0.08 -0.04 0.89 0.52 3hjnA1 PHE 62 H -0.13 0.61 -0.11 -0.55 8.34 8.15 3hjnA1 PHE 62 HA 0.07 0.01 0.40 -0.75 4.62 4.34 3hjnA1 PHE 62 HB2 0.03 0.06 0.14 -0.04 3.15 3.34 3hjnA1 PHE 62 HB3 0.04 -0.03 0.02 -0.04 3.06 3.04 3hjnA1 PHE 62 HD2 0.04 -0.06 -0.10 -0.04 7.28 7.12 3hjnA1 PHE 62 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 3hjnA1 PHE 62 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 3hjnA1 LEU 63 H 0.09 0.61 -0.24 -0.55 8.37 8.28 3hjnA1 LEU 63 HA 0.03 -0.00 0.48 -0.75 4.35 4.11 3hjnA1 LEU 63 HB2 -0.19 0.15 0.15 -0.04 1.64 1.71 3hjnA1 LEU 63 HB3 -0.17 -0.06 -0.00 -0.04 1.64 1.37 3hjnA1 LEU 63 HG 0.03 0.12 0.02 -0.04 1.64 1.77 3hjnA1 LEU 63 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 3hjnA1 LEU 63 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 3hjnA1 PHE 64 H 0.01 0.54 -0.11 -0.55 8.34 8.23 3hjnA1 PHE 64 HA 0.03 -0.02 0.37 -0.75 4.62 4.24 3hjnA1 PHE 64 HB2 0.00 0.13 0.14 -0.04 3.15 3.39 3hjnA1 PHE 64 HB3 -0.01 -0.07 -0.04 -0.04 3.06 2.90 3hjnA1 PHE 64 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.16 3hjnA1 PHE 64 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.29 3hjnA1 PHE 64 HZ -0.30 0.02 -0.06 -0.04 7.32 6.94 3hjnA1 LEU 65 H 0.18 0.53 -0.24 -0.55 8.37 8.29 3hjnA1 LEU 65 HA 0.11 0.00 0.42 -0.75 4.35 4.13 3hjnA1 LEU 65 HB2 0.22 0.10 0.13 -0.04 1.64 2.04 3hjnA1 LEU 65 HB3 0.16 -0.01 -0.02 -0.04 1.64 1.74 3hjnA1 LEU 65 HG 0.11 0.14 -0.01 -0.04 1.64 1.84 3hjnA1 LEU 65 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 3hjnA1 LEU 65 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 3hjnA1 ALA 66 H 0.12 0.64 -0.07 -0.55 8.40 8.54 3hjnA1 ALA 66 HA 0.06 0.04 0.47 -0.75 4.34 4.16 3hjnA1 ALA 66 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 3hjnA1 SER 67 H 0.06 0.62 -0.05 -0.55 8.46 8.54 3hjnA1 SER 67 HA 0.05 -0.08 0.38 -0.75 4.49 4.08 3hjnA1 SER 67 HB2 0.03 0.02 0.18 -0.04 3.95 4.15 3hjnA1 SER 67 HB3 0.10 0.15 0.18 -0.04 3.93 4.32 3hjnA1 ARG 68 H 0.10 0.48 -0.30 -0.55 8.46 8.19 3hjnA1 ARG 68 HA 0.12 -0.00 0.46 -0.75 4.34 4.17 3hjnA1 ARG 68 HB2 0.09 0.01 0.07 -0.04 1.90 2.02 3hjnA1 ARG 68 HB3 0.07 0.11 0.13 -0.04 1.80 2.07 3hjnA1 ARG 68 HG2 0.04 0.10 -0.25 -0.04 1.67 1.52 3hjnA1 ARG 68 HG3 0.15 -0.05 -0.02 -0.04 1.67 1.71 3hjnA1 ARG 68 HD2 -0.10 0.00 -0.09 -0.04 3.22 2.99 3hjnA1 ARG 68 HD3 -0.43 -0.04 -0.10 -0.04 3.22 2.61 3hjnA1 ASN 69 H 0.05 0.64 -0.02 -0.55 8.53 8.66 3hjnA1 ASN 69 HA 0.02 0.24 0.52 -0.75 4.76 4.79 3hjnA1 ASN 69 HB2 -0.00 0.02 0.21 -0.04 2.88 3.07 3hjnA1 ASN 69 HB3 0.01 -0.00 0.20 -0.04 2.79 2.96 3hjnA1 ASN 69 HD21 -0.15 -0.06 0.03 -0.04 7.03 6.82 3hjnA1 ASN 69 HD22 -0.13 0.07 0.15 -0.04 7.74 7.78 3hjnA1 LEU 70 H 0.04 0.48 -0.17 -0.55 8.37 8.16 3hjnA1 LEU 70 HA 0.01 0.04 0.42 -0.75 4.35 4.07 3hjnA1 LEU 70 HB2 0.04 0.11 0.13 -0.04 1.64 1.88 3hjnA1 LEU 70 HB3 0.02 -0.14 0.01 -0.04 1.64 1.50 3hjnA1 LEU 70 HG 0.02 0.23 0.04 -0.04 1.64 1.90 3hjnA1 LEU 70 HD13 0.02 -0.06 -0.10 -0.04 0.93 0.74 3hjnA1 LEU 70 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3hjnA1 LEU 71 H 0.06 0.45 -0.15 -0.55 8.37 8.19 3hjnA1 LEU 71 HA 0.05 -0.01 0.43 -0.75 4.35 4.06 3hjnA1 LEU 71 HB2 0.09 0.09 0.15 -0.04 1.64 1.92 3hjnA1 LEU 71 HB3 0.12 0.06 0.15 -0.04 1.64 1.93 3hjnA1 LEU 71 HG 0.08 -0.04 -0.20 -0.04 1.64 1.43 3hjnA1 LEU 71 HD13 0.06 -0.03 0.03 -0.04 0.93 0.95 3hjnA1 LEU 71 HD23 0.13 0.02 -0.15 -0.04 0.89 0.85 3hjnA1 VAL 72 H 0.08 0.68 -0.07 -0.55 8.24 8.39 3hjnA1 VAL 72 HA 0.03 -0.04 0.39 -0.75 4.13 3.76 3hjnA1 VAL 72 HB 0.04 0.15 0.18 -0.04 2.12 2.45 3hjnA1 VAL 72 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 3hjnA1 VAL 72 HG23 0.20 0.05 0.07 -0.04 0.95 1.23 3hjnA1 THR 73 H 0.01 0.48 -0.19 -0.55 8.28 8.03 3hjnA1 THR 73 HA -0.03 0.01 0.33 -0.75 4.39 3.95 3hjnA1 THR 73 HB -0.01 0.10 0.10 -0.04 4.32 4.47 3hjnA1 THR 73 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.11 3hjnA1 GLU 74 H 0.00 0.30 -0.43 -0.55 8.60 7.93 3hjnA1 GLU 74 HA -0.07 0.08 0.68 -0.75 4.29 4.23 3hjnA1 GLU 74 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 3hjnA1 GLU 74 HB3 0.05 0.10 0.16 -0.04 1.99 2.25 3hjnA1 GLU 74 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.18 3hjnA1 GLU 74 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.26 3hjnA1 ILE 75 H 0.02 0.52 0.12 -0.55 8.25 8.36 3hjnA1 ILE 75 HA 0.27 0.01 0.36 -0.75 4.18 4.06 3hjnA1 ILE 75 HB -0.11 -0.02 0.01 -0.04 1.89 1.72 3hjnA1 ILE 75 HG12 -0.07 0.08 0.06 -0.04 1.49 1.52 3hjnA1 ILE 75 HG13 -0.22 0.06 -0.16 -0.04 1.21 0.85 3hjnA1 ILE 75 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 3hjnA1 ILE 75 HD13 -0.43 -0.02 -0.13 -0.04 0.88 0.26 3hjnA1 LYS 76 H -0.07 0.60 -0.19 -0.55 8.42 8.20 3hjnA1 LYS 76 HA -0.12 0.01 0.31 -0.75 4.32 3.77 3hjnA1 LYS 76 HB2 -0.06 0.05 0.02 -0.04 1.87 1.83 3hjnA1 LYS 76 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 3hjnA1 LYS 76 HG2 -0.08 -0.09 0.02 -0.04 1.46 1.27 3hjnA1 LYS 76 HG3 -0.05 0.44 -0.02 -0.04 1.46 1.79 3hjnA1 LYS 76 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 3hjnA1 LYS 76 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.59 3hjnA1 LYS 76 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 3hjnA1 LYS 76 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.86 3hjnA1 GLN 77 H -0.11 0.30 -0.27 -0.55 8.47 7.84 3hjnA1 GLN 77 HA -0.10 0.03 0.35 -0.75 4.36 3.89 3hjnA1 GLN 77 HB2 -0.34 0.06 0.08 -0.04 2.15 1.91 3hjnA1 GLN 77 HB3 -0.20 -0.03 0.02 -0.04 2.02 1.76 3hjnA1 GLN 77 HG2 -0.10 -0.05 0.06 -0.04 2.40 2.26 3hjnA1 GLN 77 HG3 -0.13 0.20 0.15 -0.04 2.39 2.57 3hjnA1 GLN 77 HE21 -0.09 -0.08 0.03 -0.04 6.97 6.78 3hjnA1 GLN 77 HE22 -0.09 0.11 0.07 -0.04 7.69 7.75 3hjnA1 TYR 78 H -0.16 0.24 -0.19 -0.55 8.29 7.63 3hjnA1 TYR 78 HA -0.33 -0.00 0.31 -0.75 4.56 3.79 3hjnA1 TYR 78 HB2 -0.13 0.18 0.15 -0.04 3.06 3.21 3hjnA1 TYR 78 HB3 -0.11 -0.00 -0.13 -0.04 2.98 2.70 3hjnA1 TYR 78 HD2 -0.60 -0.00 -0.06 -0.04 7.15 6.45 3hjnA1 TYR 78 HE2 -0.21 -0.03 -0.06 -0.04 6.85 6.51 3hjnA1 LEU 79 H 0.01 0.53 -0.16 -0.55 8.37 8.20 3hjnA1 LEU 79 HA 0.06 0.20 0.43 -0.75 4.35 4.29 3hjnA1 LEU 79 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 3hjnA1 LEU 79 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 3hjnA1 LEU 79 HG -0.26 -0.08 -0.05 -0.04 1.64 1.21 3hjnA1 LEU 79 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 3hjnA1 LEU 79 HD23 -0.30 -0.05 -0.18 -0.04 0.89 0.32 3hjnA1 SER 80 H -0.02 0.48 -0.29 -0.55 8.46 8.08 3hjnA1 SER 80 HA 0.02 0.05 0.62 -0.75 4.49 4.41 3hjnA1 SER 80 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.95 3hjnA1 SER 80 HB3 -0.03 0.07 0.16 -0.04 3.93 4.09 3hjnA1 GLU 81 H 0.09 0.33 -0.74 -0.55 8.60 7.74 3hjnA1 GLU 81 HA 0.08 0.07 0.70 -0.75 4.29 4.39 3hjnA1 GLU 81 HB2 0.03 0.09 0.08 -0.04 2.09 2.25 3hjnA1 GLU 81 HB3 0.19 -0.10 0.19 -0.04 1.99 2.22 3hjnA1 GLU 81 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 3hjnA1 GLU 81 HG3 -0.03 0.15 -0.53 -0.04 2.34 1.89 3hjnA1 GLY 82 H 0.11 0.27 0.05 -0.55 8.43 8.31 3hjnA1 GLY 82 HA2 0.07 0.04 0.36 -0.51 4.01 3.98 3hjnA1 GLY 82 HA3 0.07 -0.01 0.44 -0.51 4.01 4.00 3hjnA1 TYR 83 H 0.36 0.28 -0.20 -0.55 8.29 8.18 3hjnA1 TYR 83 HA 0.03 0.08 0.79 -0.75 4.56 4.70 3hjnA1 TYR 83 HB2 0.12 0.08 -0.09 -0.04 3.06 3.13 3hjnA1 TYR 83 HB3 -0.01 0.01 -0.13 -0.04 2.98 2.81 3hjnA1 TYR 83 HD2 0.01 0.09 -0.21 -0.04 7.15 6.99 3hjnA1 TYR 83 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.83 3hjnA1 ALA 84 H 0.05 0.47 0.21 -0.55 8.40 8.59 3hjnA1 ALA 84 HA 0.09 0.36 0.79 -0.75 4.34 4.82 3hjnA1 ALA 84 HB3 0.06 -0.04 -0.02 -0.04 1.41 1.37 3hjnA1 VAL 85 H 0.11 0.80 0.36 -0.55 8.24 8.96 3hjnA1 VAL 85 HA 0.02 0.19 1.07 -0.75 4.13 4.66 3hjnA1 VAL 85 HB -0.01 -0.02 0.18 -0.04 2.12 2.23 3hjnA1 VAL 85 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 3hjnA1 VAL 85 HG23 -0.04 0.04 -0.18 -0.04 0.95 0.73 3hjnA1 LEU 86 H 0.07 0.80 0.40 -0.55 8.37 9.09 3hjnA1 LEU 86 HA 0.18 0.33 0.99 -0.75 4.35 5.09 3hjnA1 LEU 86 HB2 0.09 -0.09 0.12 -0.04 1.64 1.72 3hjnA1 LEU 86 HB3 0.21 -0.05 -0.00 -0.04 1.64 1.76 3hjnA1 LEU 86 HG 0.09 0.04 -0.16 -0.04 1.64 1.57 3hjnA1 LEU 86 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.85 3hjnA1 LEU 86 HD23 0.17 0.01 -0.34 -0.04 0.89 0.69 3hjnA1 LEU 87 H 0.16 0.58 0.39 -0.55 8.37 8.96 3hjnA1 LEU 87 HA 0.11 0.33 1.12 -0.75 4.35 5.15 3hjnA1 LEU 87 HB2 0.12 0.04 -0.05 -0.04 1.64 1.70 3hjnA1 LEU 87 HB3 0.10 -0.08 -0.16 -0.04 1.64 1.47 3hjnA1 LEU 87 HG 0.13 0.05 -0.22 -0.04 1.64 1.55 3hjnA1 LEU 87 HD13 0.09 0.02 -0.21 -0.04 0.93 0.79 3hjnA1 LEU 87 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 3hjnA1 ASP 88 H 0.09 0.85 0.39 -0.55 8.40 9.19 3hjnA1 ASP 88 HA 0.14 -0.01 0.66 -0.75 4.63 4.66 3hjnA1 ASP 88 HB2 0.03 0.05 0.07 -0.04 2.71 2.81 3hjnA1 ASP 88 HB3 0.05 -0.07 0.31 -0.04 2.70 2.95 3hjnA1 ARG 89 H 0.17 0.37 0.24 -0.55 8.46 8.68 3hjnA1 ARG 89 HA 0.14 0.04 0.47 -0.75 4.34 4.24 3hjnA1 ARG 89 HB2 0.06 0.39 0.58 -0.04 1.90 2.89 3hjnA1 ARG 89 HB3 0.03 -0.07 0.04 -0.04 1.80 1.77 3hjnA1 ARG 89 HG2 0.08 -0.11 0.07 -0.04 1.67 1.67 3hjnA1 ARG 89 HG3 0.06 -0.07 -0.20 -0.04 1.67 1.42 3hjnA1 ARG 89 HD2 -0.04 0.30 0.07 -0.04 3.22 3.50 3hjnA1 ARG 89 HD3 -0.16 -0.08 -0.01 -0.04 3.22 2.93 3hjnA1 TYR 90 H 0.16 -0.04 0.03 -0.55 8.29 7.89 3hjnA1 TYR 90 HA 0.06 0.26 0.46 -0.75 4.56 4.59 3hjnA1 TYR 90 HB2 0.04 0.15 -0.29 -0.04 3.06 2.92 3hjnA1 TYR 90 HB3 -0.01 -0.10 0.01 -0.04 2.98 2.85 3hjnA1 TYR 90 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 3hjnA1 TYR 90 HE2 0.12 0.12 -0.02 -0.04 6.85 7.04 3hjnA1 THR 91 H -0.81 0.30 0.08 -0.55 8.28 7.31 3hjnA1 THR 91 HA -0.25 0.10 0.32 -0.75 4.39 3.80 3hjnA1 THR 91 HB -0.17 -0.00 -0.04 -0.04 4.32 4.06 3hjnA1 THR 91 HG23 -0.70 0.05 0.01 -0.04 1.22 0.53 3hjnA1 ASP 92 H 0.03 0.16 -0.21 -0.55 8.40 7.83 3hjnA1 ASP 92 HA 0.02 0.09 0.33 -0.75 4.63 4.32 3hjnA1 ASP 92 HB2 0.19 -0.03 -0.06 -0.04 2.71 2.77 3hjnA1 ASP 92 HB3 0.23 0.01 -0.04 -0.04 2.70 2.87 3hjnA1 SER 93 H 0.05 0.27 -0.44 -0.55 8.46 7.79 3hjnA1 SER 93 HA 0.10 0.02 0.38 -0.75 4.49 4.23 3hjnA1 SER 93 HB2 -0.11 0.25 0.05 -0.04 3.95 4.10 3hjnA1 SER 93 HB3 -0.26 0.02 -0.06 -0.04 3.93 3.60 3hjnA1 SER 94 H -0.11 0.35 -0.14 -0.55 8.46 8.02 3hjnA1 SER 94 HA -0.18 0.03 0.45 -0.75 4.49 4.03 3hjnA1 SER 94 HB2 -0.08 0.15 0.10 -0.04 3.95 4.08 3hjnA1 SER 94 HB3 -0.05 -0.02 -0.05 -0.04 3.93 3.77 3hjnA1 VAL 95 H -0.04 0.45 -0.23 -0.55 8.24 7.87 3hjnA1 VAL 95 HA -0.00 -0.00 0.30 -0.75 4.13 3.67 3hjnA1 VAL 95 HB 0.01 0.09 0.13 -0.04 2.12 2.30 3hjnA1 VAL 95 HG13 0.16 -0.00 -0.11 -0.04 0.97 0.97 3hjnA1 VAL 95 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 3hjnA1 ALA 96 H -0.16 0.87 -0.00 -0.55 8.40 8.56 3hjnA1 ALA 96 HA -0.15 -0.01 0.34 -0.75 4.34 3.77 3hjnA1 ALA 96 HB3 -1.03 0.01 0.05 -0.04 1.41 0.41 3hjnA1 TYR 97 H 0.08 0.78 -0.02 -0.55 8.29 8.57 3hjnA1 TYR 97 HA -0.16 0.04 0.64 -0.75 4.56 4.32 3hjnA1 TYR 97 HB2 -0.19 0.14 0.13 -0.04 3.06 3.10 3hjnA1 TYR 97 HB3 0.13 0.00 -0.05 -0.04 2.98 3.03 3hjnA1 TYR 97 HD2 0.12 0.07 0.06 -0.04 7.15 7.35 3hjnA1 TYR 97 HE2 0.19 0.01 -0.05 -0.04 6.85 6.97 3hjnA1 GLN 98 H 0.06 0.47 0.08 -0.55 8.47 8.53 3hjnA1 GLN 98 HA 0.16 0.09 0.73 -0.75 4.36 4.59 3hjnA1 GLN 98 HB2 0.02 0.15 0.14 -0.04 2.15 2.42 3hjnA1 GLN 98 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.94 3hjnA1 GLN 98 HG2 0.14 -0.02 -0.02 -0.04 2.40 2.45 3hjnA1 GLN 98 HG3 0.18 0.03 -0.01 -0.04 2.39 2.54 3hjnA1 GLN 98 HE21 0.02 0.01 -0.13 -0.04 6.97 6.83 3hjnA1 GLN 98 HE22 0.38 0.04 -0.16 -0.04 7.69 7.92 3hjnA1 GLY 99 H 0.01 0.52 0.03 -0.55 8.43 8.45 3hjnA1 GLY 99 HA2 -0.09 0.01 0.22 -0.51 4.01 3.64 3hjnA1 GLY 99 HA3 -0.08 0.09 0.20 -0.51 4.01 3.71 3hjnA1 PHE 100 H 0.15 0.45 -0.05 -0.55 8.34 8.34 3hjnA1 PHE 100 HA -0.07 0.08 0.67 -0.75 4.62 4.55 3hjnA1 PHE 100 HB2 -0.21 0.20 0.27 -0.04 3.15 3.36 3hjnA1 PHE 100 HB3 -0.16 0.11 -0.00 -0.04 3.06 2.96 3hjnA1 PHE 100 HD2 -0.12 0.08 -0.06 -0.04 7.28 7.14 3hjnA1 PHE 100 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.24 3hjnA1 PHE 100 HZ -0.07 0.01 -0.00 -0.04 7.32 7.23 3hjnA1 GLY 101 H -0.05 0.58 0.09 -0.55 8.43 8.50 3hjnA1 GLY 101 HA2 -0.21 -0.02 0.38 -0.51 4.01 3.65 3hjnA1 GLY 101 HA3 -0.29 0.09 0.44 -0.51 4.01 3.75 3hjnA1 ARG 102 H 0.19 0.27 -0.17 -0.55 8.46 8.20 3hjnA1 ARG 102 HA 0.20 0.11 0.68 -0.75 4.34 4.58 3hjnA1 ARG 102 HB2 0.12 0.12 0.12 -0.04 1.90 2.22 3hjnA1 ARG 102 HB3 0.10 -0.08 0.18 -0.04 1.80 1.96 3hjnA1 ARG 102 HG2 0.36 0.18 0.05 -0.04 1.67 2.22 3hjnA1 ARG 102 HG3 0.19 -0.07 0.06 -0.04 1.67 1.80 3hjnA1 ARG 102 HD2 0.07 -0.02 0.06 -0.04 3.22 3.29 3hjnA1 ARG 102 HD3 0.22 0.04 -0.10 -0.04 3.22 3.33 3hjnA1 ASN 103 H 0.05 0.15 -0.91 -0.55 8.53 7.27 3hjnA1 ASN 103 HA -0.06 0.12 0.35 -0.75 4.76 4.42 3hjnA1 ASN 103 HB2 0.03 0.02 -0.57 -0.04 2.88 2.31 3hjnA1 ASN 103 HB3 -0.01 -0.05 0.20 -0.04 2.79 2.89 3hjnA1 ASN 103 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 3hjnA1 ASN 103 HD22 0.04 0.04 -0.07 -0.04 7.74 7.71 3hjnA1 LEU 104 H -0.02 0.46 -0.17 -0.55 8.37 8.10 3hjnA1 LEU 104 HA -0.03 0.08 0.50 -0.75 4.35 4.14 3hjnA1 LEU 104 HB2 -0.04 0.07 -0.11 -0.04 1.64 1.52 3hjnA1 LEU 104 HB3 -0.05 -0.10 0.01 -0.04 1.64 1.46 3hjnA1 LEU 104 HG 0.00 0.09 -0.09 -0.04 1.64 1.61 3hjnA1 LEU 104 HD13 -0.06 -0.04 -0.18 -0.04 0.93 0.61 3hjnA1 LEU 104 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3hjnA1 GLY 105 H -0.14 0.51 -0.21 -0.55 8.43 8.05 3hjnA1 GLY 105 HA2 -0.21 0.00 0.32 -0.51 4.01 3.62 3hjnA1 GLY 105 HA3 -0.11 0.17 0.78 -0.51 4.01 4.33 3hjnA1 LYS 106 H -0.37 0.22 0.07 -0.55 8.42 7.79 3hjnA1 LYS 106 HA -0.18 0.04 0.36 -0.75 4.32 3.79 3hjnA1 LYS 106 HB2 -0.66 0.06 0.07 -0.04 1.87 1.29 3hjnA1 LYS 106 HB3 -0.20 -0.02 0.11 -0.04 1.79 1.64 3hjnA1 LYS 106 HG2 0.01 0.00 -0.27 -0.04 1.46 1.16 3hjnA1 LYS 106 HG3 0.14 -0.02 -0.04 -0.04 1.46 1.50 3hjnA1 LYS 106 HD2 0.15 0.04 -0.08 -0.04 1.69 1.75 3hjnA1 LYS 106 HD3 0.15 0.01 -0.03 -0.04 1.68 1.77 3hjnA1 LYS 106 HE2 0.02 0.06 -0.05 -0.04 2.99 2.99 3hjnA1 LYS 106 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 3hjnA1 GLU 107 H -0.10 0.12 -0.10 -0.55 8.60 7.98 3hjnA1 GLU 107 HA -0.02 0.10 0.35 -0.75 4.29 3.97 3hjnA1 GLU 107 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 3hjnA1 GLU 107 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 3hjnA1 GLU 107 HG2 -0.02 0.08 0.00 -0.04 2.34 2.36 3hjnA1 GLU 107 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.29 3hjnA1 ILE 108 H -0.05 0.13 -0.22 -0.55 8.25 7.55 3hjnA1 ILE 108 HA -0.02 0.06 0.39 -0.75 4.18 3.86 3hjnA1 ILE 108 HB -0.05 0.18 0.06 -0.04 1.89 2.04 3hjnA1 ILE 108 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.45 3hjnA1 ILE 108 HG13 -0.04 -0.15 0.06 -0.04 1.21 1.05 3hjnA1 ILE 108 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 3hjnA1 ILE 108 HD13 -0.03 0.10 0.10 -0.04 0.88 1.01 3hjnA1 VAL 109 H -0.05 0.52 -0.23 -0.55 8.24 7.93 3hjnA1 VAL 109 HA -0.02 0.02 0.25 -0.75 4.13 3.62 3hjnA1 VAL 109 HB -0.04 0.08 0.02 -0.04 2.12 2.14 3hjnA1 VAL 109 HG13 -0.02 -0.01 -0.40 -0.04 0.97 0.50 3hjnA1 VAL 109 HG23 -0.05 0.04 -0.20 -0.04 0.95 0.70 3hjnA1 GLU 110 H -0.01 0.54 -0.21 -0.55 8.60 8.37 3hjnA1 GLU 110 HA 0.00 -0.02 0.33 -0.75 4.29 3.84 3hjnA1 GLU 110 HB2 0.01 0.09 0.12 -0.04 2.09 2.28 3hjnA1 GLU 110 HB3 0.03 0.00 -0.04 -0.04 1.99 1.93 3hjnA1 GLU 110 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.24 3hjnA1 GLU 110 HG3 0.03 0.12 0.02 -0.04 2.34 2.47 3hjnA1 GLU 111 H 0.01 0.54 -0.20 -0.55 8.60 8.40 3hjnA1 GLU 111 HA 0.03 0.04 0.44 -0.75 4.29 4.05 3hjnA1 GLU 111 HB2 0.01 0.16 0.17 -0.04 2.09 2.39 3hjnA1 GLU 111 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 3hjnA1 GLU 111 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3hjnA1 GLU 111 HG3 0.02 -0.02 0.06 -0.04 2.34 2.37 3hjnA1 LEU 112 H 0.03 0.57 -0.08 -0.55 8.37 8.35 3hjnA1 LEU 112 HA 0.13 0.02 0.40 -0.75 4.35 4.14 3hjnA1 LEU 112 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 3hjnA1 LEU 112 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 3hjnA1 LEU 112 HG 0.03 0.12 0.02 -0.04 1.64 1.77 3hjnA1 LEU 112 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3hjnA1 LEU 112 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 3hjnA1 ASN 113 H 0.03 0.62 -0.22 -0.55 8.53 8.42 3hjnA1 ASN 113 HA 0.01 -0.02 0.35 -0.75 4.76 4.34 3hjnA1 ASN 113 HB2 -0.02 0.12 0.13 -0.04 2.88 3.08 3hjnA1 ASN 113 HB3 -0.07 -0.02 -0.08 -0.04 2.79 2.58 3hjnA1 ASN 113 HD21 -0.06 -0.06 -0.01 -0.04 7.03 6.86 3hjnA1 ASN 113 HD22 -0.04 -0.01 -0.15 -0.04 7.74 7.50 3hjnA1 ASP 114 H 0.05 0.46 -0.36 -0.55 8.40 8.00 3hjnA1 ASP 114 HA 0.04 -0.02 0.42 -0.75 4.63 4.31 3hjnA1 ASP 114 HB2 0.07 0.20 0.23 -0.04 2.71 3.17 3hjnA1 ASP 114 HB3 0.07 -0.05 0.00 -0.04 2.70 2.69 3hjnA1 PHE 115 H 0.22 0.48 -0.06 -0.55 8.34 8.43 3hjnA1 PHE 115 HA 0.02 0.02 0.41 -0.75 4.62 4.33 3hjnA1 PHE 115 HB2 0.03 -0.01 0.12 -0.04 3.15 3.24 3hjnA1 PHE 115 HB3 0.04 0.10 0.17 -0.04 3.06 3.33 3hjnA1 PHE 115 HD2 0.04 -0.00 -0.02 -0.04 7.28 7.26 3hjnA1 PHE 115 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 3hjnA1 PHE 115 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 3hjnA1 ALA 116 H 0.12 0.60 -0.16 -0.55 8.40 8.42 3hjnA1 ALA 116 HA -0.14 0.03 0.37 -0.75 4.34 3.85 3hjnA1 ALA 116 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 3hjnA1 THR 117 H 0.01 0.40 -0.28 -0.55 8.28 7.86 3hjnA1 THR 117 HA 0.04 0.19 0.84 -0.75 4.39 4.71 3hjnA1 THR 117 HB 0.17 -0.02 0.13 -0.04 4.32 4.56 3hjnA1 THR 117 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.05 3hjnA1 ASP 118 H -0.04 0.35 -0.20 -0.55 8.40 7.97 3hjnA1 ASP 118 HA -0.01 0.03 0.34 -0.75 4.63 4.23 3hjnA1 ASP 118 HB2 -0.01 0.14 0.04 -0.04 2.71 2.84 3hjnA1 ASP 118 HB3 -0.02 -0.05 0.15 -0.04 2.70 2.75 3hjnA1 GLY 119 H 0.04 0.18 -0.18 -0.55 8.43 7.94 3hjnA1 GLY 119 HA2 0.05 -0.06 0.19 -0.51 4.01 3.68 3hjnA1 GLY 119 HA3 0.04 0.04 0.25 -0.51 4.01 3.84 3hjnA1 LEU 120 H 0.11 0.38 -0.40 -0.55 8.37 7.91 3hjnA1 LEU 120 HA 0.13 0.08 0.54 -0.75 4.35 4.35 3hjnA1 LEU 120 HB2 0.07 0.12 0.07 -0.04 1.64 1.86 3hjnA1 LEU 120 HB3 0.24 -0.10 0.13 -0.04 1.64 1.88 3hjnA1 LEU 120 HG 0.30 -0.04 -0.28 -0.04 1.64 1.59 3hjnA1 LEU 120 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.83 3hjnA1 LEU 120 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.50 3hjnA1 ILE 121 H 0.17 0.29 0.18 -0.55 8.25 8.34 3hjnA1 ILE 121 HA 0.20 0.06 0.77 -0.75 4.18 4.46 3hjnA1 ILE 121 HB 0.05 0.04 0.05 -0.04 1.89 1.99 3hjnA1 ILE 121 HG12 0.05 -0.06 -0.25 -0.04 1.49 1.19 3hjnA1 ILE 121 HG13 0.08 0.12 -0.57 -0.04 1.21 0.79 3hjnA1 ILE 121 HG23 -0.04 0.04 -0.10 -0.04 0.93 0.79 3hjnA1 ILE 121 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 3hjnA1 PRO 122 HA -0.64 0.08 0.40 -0.51 4.44 3.76 3hjnA1 PRO 122 HB2 -0.32 0.00 -0.27 -0.04 2.28 1.65 3hjnA1 PRO 122 HB3 -0.76 0.08 -0.08 -0.04 2.02 1.22 3hjnA1 PRO 122 HG2 -0.16 -0.11 -0.07 -0.04 2.03 1.66 3hjnA1 PRO 122 HG3 -0.87 0.04 -0.09 -0.04 2.03 1.07 3hjnA1 PRO 122 HD2 -0.06 0.07 0.07 -0.04 3.68 3.72 3hjnA1 PRO 122 HD3 0.21 0.13 0.15 -0.04 3.65 4.09 3hjnA1 ASP 123 H -0.11 0.44 0.38 -0.55 8.40 8.56 3hjnA1 ASP 123 HA -0.04 0.09 0.65 -0.75 4.63 4.57 3hjnA1 ASP 123 HB2 -0.03 0.02 0.17 -0.04 2.71 2.83 3hjnA1 ASP 123 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 3hjnA1 LEU 124 H -0.21 0.34 0.25 -0.55 8.37 8.21 3hjnA1 LEU 124 HA -0.24 0.36 0.92 -0.75 4.35 4.62 3hjnA1 LEU 124 HB2 -0.19 0.13 -0.17 -0.04 1.64 1.36 3hjnA1 LEU 124 HB3 -0.22 -0.09 0.04 -0.04 1.64 1.33 3hjnA1 LEU 124 HG -0.94 -0.15 -0.34 -0.04 1.64 0.16 3hjnA1 LEU 124 HD13 -0.53 0.04 -0.03 -0.04 0.93 0.38 3hjnA1 LEU 124 HD23 -0.23 0.01 -0.18 -0.04 0.89 0.44 3hjnA1 THR 125 H -0.33 0.84 0.21 -0.55 8.28 8.45 3hjnA1 THR 125 HA -0.33 0.18 1.08 -0.75 4.39 4.57 3hjnA1 THR 125 HB -0.13 0.04 -0.12 -0.04 4.32 4.06 3hjnA1 THR 125 HG23 -0.05 -0.05 -0.36 -0.04 1.22 0.71 3hjnA1 PHE 126 H -0.39 0.69 0.32 -0.55 8.34 8.40 3hjnA1 PHE 126 HA -0.16 0.30 0.90 -0.75 4.62 4.90 3hjnA1 PHE 126 HB2 -0.99 -0.04 0.22 -0.04 3.15 2.30 3hjnA1 PHE 126 HB3 -0.23 -0.05 -0.04 -0.04 3.06 2.69 3hjnA1 PHE 126 HD2 -0.59 0.01 -0.09 -0.04 7.28 6.57 3hjnA1 PHE 126 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.13 3hjnA1 PHE 126 HZ -0.09 0.12 -0.11 -0.04 7.32 7.20 3hjnA1 TYR 127 H 0.08 0.78 0.27 -0.55 8.29 8.88 3hjnA1 TYR 127 HA -0.14 0.04 0.77 -0.75 4.56 4.47 3hjnA1 TYR 127 HB2 -0.13 -0.02 -0.12 -0.04 3.06 2.75 3hjnA1 TYR 127 HB3 -0.08 0.07 -0.00 -0.04 2.98 2.92 3hjnA1 TYR 127 HD2 -0.39 -0.03 -0.24 -0.04 7.15 6.45 3hjnA1 TYR 127 HE2 -0.41 -0.08 -0.11 -0.04 6.85 6.21 3hjnA1 ILE 128 H -0.31 0.61 0.17 -0.55 8.25 8.17 3hjnA1 ILE 128 HA -0.28 0.12 0.82 -0.75 4.18 4.08 3hjnA1 ILE 128 HB -0.14 -0.09 0.08 -0.04 1.89 1.69 3hjnA1 ILE 128 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.26 3hjnA1 ILE 128 HG13 0.05 0.04 -0.14 -0.04 1.21 1.11 3hjnA1 ILE 128 HG23 -0.10 0.03 -0.19 -0.04 0.93 0.62 3hjnA1 ILE 128 HD13 0.07 -0.02 -0.30 -0.04 0.88 0.58 3hjnA1 ASP 129 H -0.40 0.63 0.32 -0.55 8.40 8.40 3hjnA1 ASP 129 HA -0.42 0.06 0.74 -0.75 4.63 4.26 3hjnA1 ASP 129 HB2 -0.19 0.03 0.01 -0.04 2.71 2.52 3hjnA1 ASP 129 HB3 -0.12 0.03 0.14 -0.04 2.70 2.71 3hjnA1 VAL 130 H -0.05 0.30 0.25 -0.55 8.24 8.19 3hjnA1 VAL 130 HA -0.03 0.06 0.58 -0.75 4.13 3.98 3hjnA1 VAL 130 HB -0.02 -0.00 0.00 -0.04 2.12 2.06 3hjnA1 VAL 130 HG13 -0.07 0.02 -0.33 -0.04 0.97 0.54 3hjnA1 VAL 130 HG23 -0.01 0.06 -0.25 -0.04 0.95 0.71 3hjnA1 ASP 131 H -0.01 0.14 0.11 -0.55 8.40 8.09 3hjnA1 ASP 131 HA 0.01 0.15 0.59 -0.75 4.63 4.62 3hjnA1 ASP 131 HB2 0.01 0.00 0.15 -0.04 2.71 2.82 3hjnA1 ASP 131 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 3hjnA1 VAL 132 H 0.01 0.17 0.17 -0.55 8.24 8.05 3hjnA1 VAL 132 HA 0.03 0.14 0.33 -0.75 4.13 3.88 3hjnA1 VAL 132 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 3hjnA1 VAL 132 HG13 0.04 0.04 -0.07 -0.04 0.97 0.94 3hjnA1 VAL 132 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89 3hjnA1 GLU 133 H 0.01 0.08 -0.07 -0.55 8.60 8.08 3hjnA1 GLU 133 HA 0.02 0.10 0.34 -0.75 4.29 4.00 3hjnA1 GLU 133 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3hjnA1 GLU 133 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 3hjnA1 GLU 133 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 3hjnA1 GLU 133 HG3 0.01 0.05 -0.11 -0.04 2.34 2.25 3hjnA1 THR 134 H 0.01 0.02 -0.32 -0.55 8.28 7.44 3hjnA1 THR 134 HA 0.01 0.08 0.37 -0.75 4.39 4.09 3hjnA1 THR 134 HB 0.00 0.05 0.04 -0.04 4.32 4.37 3hjnA1 THR 134 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 3hjnA1 ALA 135 H 0.02 0.34 -0.25 -0.55 8.40 7.96 3hjnA1 ALA 135 HA 0.02 0.17 0.29 -0.75 4.34 4.06 3hjnA1 ALA 135 HB3 0.04 0.06 -0.06 -0.04 1.41 1.41 3hjnA1 LEU 136 H 0.04 0.55 -0.07 -0.55 8.37 8.34 3hjnA1 LEU 136 HA 0.05 0.02 0.45 -0.75 4.35 4.11 3hjnA1 LEU 136 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 3hjnA1 LEU 136 HB3 0.04 -0.00 0.04 -0.04 1.64 1.67 3hjnA1 LEU 136 HG 0.06 0.05 0.05 -0.04 1.64 1.76 3hjnA1 LEU 136 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.90 3hjnA1 LEU 136 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.92 3hjnA1 LYS 137 H 0.02 0.43 -0.22 -0.55 8.42 8.10 3hjnA1 LYS 137 HA 0.02 0.02 0.46 -0.75 4.32 4.06 3hjnA1 LYS 137 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 3hjnA1 LYS 137 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 3hjnA1 LYS 137 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 3hjnA1 LYS 137 HG3 0.02 0.32 0.09 -0.04 1.46 1.85 3hjnA1 LYS 137 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 3hjnA1 LYS 137 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3hjnA1 LYS 137 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3hjnA1 LYS 137 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 3hjnA1 ARG 138 H 0.02 0.39 -0.18 -0.55 8.46 8.13 3hjnA1 ARG 138 HA 0.01 0.09 0.62 -0.75 4.34 4.31 3hjnA1 ARG 138 HB2 0.00 -0.08 0.04 -0.04 1.90 1.82 3hjnA1 ARG 138 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 3hjnA1 ARG 138 HG2 0.01 0.35 0.22 -0.04 1.67 2.21 3hjnA1 ARG 138 HG3 0.01 0.08 0.12 -0.04 1.67 1.84 3hjnA1 ARG 138 HD2 0.00 0.64 0.13 -0.04 3.22 3.95 3hjnA1 ARG 138 HD3 -0.00 -0.17 -0.06 -0.04 3.22 2.95 3hjnA1 LYS 139 H 0.03 0.54 -0.06 -0.55 8.42 8.37 3hjnA1 LYS 139 HA 0.02 -0.06 0.25 -0.75 4.32 3.78 3hjnA1 LYS 139 HB2 0.05 0.01 -0.05 -0.04 1.87 1.83 3hjnA1 LYS 139 HB3 0.05 0.11 0.08 -0.04 1.79 1.99 3hjnA1 LYS 139 HG2 0.07 -0.07 -0.13 -0.04 1.46 1.29 3hjnA1 LYS 139 HG3 0.05 0.07 0.14 -0.04 1.46 1.68 3hjnA1 LYS 139 HD2 0.03 0.08 0.04 -0.04 1.69 1.81 3hjnA1 LYS 139 HD3 0.04 -0.16 0.01 -0.04 1.68 1.53 3hjnA1 LYS 139 HE2 0.07 -0.08 -0.09 -0.04 2.99 2.85 3hjnA1 LYS 139 HE3 0.05 0.10 -0.17 -0.04 2.99 2.93 3hjnA1 ASN 143 HA 0.05 0.07 0.20 -0.75 4.76 4.33 3hjnA1 ASN 143 HB2 0.17 -0.01 0.16 -0.04 2.88 3.15 3hjnA1 ASN 143 HB3 0.13 0.07 0.09 -0.04 2.79 3.04 3hjnA1 ASN 143 HD21 0.20 -0.04 -0.04 -0.04 7.03 7.12 3hjnA1 ASN 143 HD22 0.17 0.08 0.00 -0.04 7.74 7.95 3hjnA1 ARG 144 H -0.04 0.27 0.13 -0.55 8.46 8.26 3hjnA1 ARG 144 HA -0.09 0.10 0.45 -0.75 4.34 4.04 3hjnA1 ARG 144 HB2 -0.27 -0.04 0.13 -0.04 1.90 1.68 3hjnA1 ARG 144 HB3 -0.15 0.07 0.11 -0.04 1.80 1.78 3hjnA1 ARG 144 HG2 -0.37 -0.06 0.11 -0.04 1.67 1.31 3hjnA1 ARG 144 HG3 -0.96 -0.06 -0.12 -0.04 1.67 0.49 3hjnA1 ARG 144 HD2 -0.22 -0.14 -0.03 -0.04 3.22 2.79 3hjnA1 ARG 144 HD3 -0.14 0.17 -0.05 -0.04 3.22 3.16 3hjnA1 PHE 145 H 0.15 0.09 -0.40 -0.55 8.34 7.63 3hjnA1 PHE 145 HA -0.07 0.16 0.69 -0.75 4.62 4.65 3hjnA1 PHE 145 HB2 0.19 0.02 -0.01 -0.04 3.15 3.32 3hjnA1 PHE 145 HB3 0.50 -0.05 0.09 -0.04 3.06 3.56 3hjnA1 PHE 145 HD2 0.15 -0.02 -0.01 -0.04 7.28 7.37 3hjnA1 PHE 145 HE2 0.17 0.04 -0.08 -0.04 7.38 7.47 3hjnA1 PHE 145 HZ 0.27 0.03 -0.04 -0.04 7.32 7.54 3hjnA1 GLU 146 H 0.16 0.48 -0.27 -0.55 8.60 8.42 3hjnA1 GLU 146 HA 0.28 0.15 0.73 -0.75 4.29 4.69 3hjnA1 GLU 146 HB2 0.12 0.23 0.15 -0.04 2.09 2.54 3hjnA1 GLU 146 HB3 0.13 -0.05 0.20 -0.04 1.99 2.23 3hjnA1 GLU 146 HG2 0.19 -0.09 -0.03 -0.04 2.34 2.36 3hjnA1 GLU 146 HG3 0.23 -0.12 -0.10 -0.04 2.34 2.30 3hjnA1 LYS 147 H 0.20 0.20 -0.47 -0.55 8.42 7.80 3hjnA1 LYS 147 HA 0.09 0.12 0.55 -0.75 4.32 4.32 3hjnA1 LYS 147 HB2 0.15 -0.12 0.08 -0.04 1.87 1.94 3hjnA1 LYS 147 HB3 0.07 -0.02 0.10 -0.04 1.79 1.90 3hjnA1 LYS 147 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 3hjnA1 LYS 147 HG3 -0.03 0.12 -0.02 -0.04 1.46 1.49 3hjnA1 LYS 147 HD2 -0.10 0.14 0.06 -0.04 1.69 1.75 3hjnA1 LYS 147 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 3hjnA1 LYS 147 HE2 0.01 -0.08 0.04 -0.04 2.99 2.91 3hjnA1 LYS 147 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 3hjnA1 ARG 148 H 0.07 0.20 0.19 -0.55 8.46 8.38 3hjnA1 ARG 148 HA 0.07 0.10 0.36 -0.75 4.34 4.11 3hjnA1 ARG 148 HB2 0.05 -0.02 0.18 -0.04 1.90 2.06 3hjnA1 ARG 148 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 3hjnA1 ARG 148 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 3hjnA1 ARG 148 HG3 0.05 0.08 0.11 -0.04 1.67 1.87 3hjnA1 ARG 148 HD2 0.03 0.00 0.06 -0.04 3.22 3.27 3hjnA1 ARG 148 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 3hjnA1 GLU 149 H 0.07 0.14 -0.01 -0.55 8.60 8.26 3hjnA1 GLU 149 HA 0.04 0.07 0.46 -0.75 4.29 4.10 3hjnA1 GLU 149 HB2 0.08 -0.02 0.10 -0.04 2.09 2.22 3hjnA1 GLU 149 HB3 0.06 0.08 0.01 -0.04 1.99 2.10 3hjnA1 GLU 149 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 3hjnA1 GLU 149 HG3 0.04 -0.08 0.07 -0.04 2.34 2.34 3hjnA1 PHE 150 H 0.22 0.05 -0.24 -0.55 8.34 7.81 3hjnA1 PHE 150 HA 0.01 0.14 0.45 -0.75 4.62 4.46 3hjnA1 PHE 150 HB2 0.04 0.00 0.12 -0.04 3.15 3.27 3hjnA1 PHE 150 HB3 0.05 0.10 0.14 -0.04 3.06 3.31 3hjnA1 PHE 150 HD2 0.10 0.19 0.06 -0.04 7.28 7.58 3hjnA1 PHE 150 HE2 0.32 0.00 -0.10 -0.04 7.38 7.57 3hjnA1 PHE 150 HZ 0.40 -0.04 0.00 -0.04 7.32 7.63 3hjnA1 LEU 151 H 0.12 0.68 -0.10 -0.55 8.37 8.53 3hjnA1 LEU 151 HA -0.35 -0.02 0.40 -0.75 4.35 3.63 3hjnA1 LEU 151 HB2 0.09 0.30 0.07 -0.04 1.64 2.05 3hjnA1 LEU 151 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 3hjnA1 LEU 151 HG 0.05 -0.13 0.07 -0.04 1.64 1.59 3hjnA1 LEU 151 HD13 0.13 0.03 0.07 -0.04 0.93 1.12 3hjnA1 LEU 151 HD23 0.15 0.00 -0.07 -0.04 0.89 0.93 3hjnA1 GLU 152 H -0.04 0.44 -0.30 -0.55 8.60 8.16 3hjnA1 GLU 152 HA -0.04 -0.03 0.59 -0.75 4.29 4.05 3hjnA1 GLU 152 HB2 -0.01 0.01 0.17 -0.04 2.09 2.22 3hjnA1 GLU 152 HB3 -0.02 0.17 0.21 -0.04 1.99 2.31 3hjnA1 GLU 152 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 3hjnA1 GLU 152 HG3 -0.03 0.01 -0.12 -0.04 2.34 2.17 3hjnA1 ARG 153 H -0.11 0.55 0.00 -0.55 8.46 8.34 3hjnA1 ARG 153 HA -0.08 0.01 0.43 -0.75 4.34 3.96 3hjnA1 ARG 153 HB2 -0.17 0.21 0.20 -0.04 1.90 2.10 3hjnA1 ARG 153 HB3 -0.04 -0.01 -0.09 -0.04 1.80 1.62 3hjnA1 ARG 153 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.59 3hjnA1 ARG 153 HG3 -0.01 0.12 0.11 -0.04 1.67 1.85 3hjnA1 ARG 153 HD2 0.03 0.02 0.02 -0.04 3.22 3.26 3hjnA1 ARG 153 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 3hjnA1 VAL 154 H -0.39 0.40 -0.19 -0.55 8.24 7.51 3hjnA1 VAL 154 HA -0.46 0.15 0.48 -0.75 4.13 3.54 3hjnA1 VAL 154 HB -0.51 0.10 0.17 -0.04 2.12 1.84 3hjnA1 VAL 154 HG13 -0.89 -0.05 -0.24 -0.04 0.97 -0.25 3hjnA1 VAL 154 HG23 -1.21 0.12 0.03 -0.04 0.95 -0.16 3hjnA1 ARG 155 H -0.16 0.68 -0.04 -0.55 8.46 8.38 3hjnA1 ARG 155 HA 0.16 -0.05 0.41 -0.75 4.34 4.11 3hjnA1 ARG 155 HB2 0.03 0.03 0.21 -0.04 1.90 2.12 3hjnA1 ARG 155 HB3 -0.03 0.10 0.25 -0.04 1.80 2.08 3hjnA1 ARG 155 HG2 0.05 -0.01 -0.23 -0.04 1.67 1.44 3hjnA1 ARG 155 HG3 0.15 -0.07 0.08 -0.04 1.67 1.80 3hjnA1 ARG 155 HD2 0.03 0.10 0.12 -0.04 3.22 3.43 3hjnA1 ARG 155 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 3hjnA1 GLU 156 H -0.14 0.60 -0.20 -0.55 8.60 8.32 3hjnA1 GLU 156 HA -0.12 0.01 0.43 -0.75 4.29 3.85 3hjnA1 GLU 156 HB2 -0.12 0.10 0.15 -0.04 2.09 2.18 3hjnA1 GLU 156 HB3 -0.11 -0.03 0.05 -0.04 1.99 1.86 3hjnA1 GLU 156 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 3hjnA1 GLU 156 HG3 -0.06 0.16 0.12 -0.04 2.34 2.52 3hjnA1 GLY 157 H -0.43 0.50 -0.27 -0.55 8.43 7.69 3hjnA1 GLY 157 HA2 -1.91 0.00 0.45 -0.51 4.01 2.04 3hjnA1 GLY 157 HA3 -1.33 0.07 0.37 -0.51 4.01 2.60 3hjnA1 TYR 158 H -0.32 0.56 -0.17 -0.55 8.29 7.81 3hjnA1 TYR 158 HA -0.41 -0.02 0.42 -0.75 4.56 3.80 3hjnA1 TYR 158 HB2 -0.48 0.19 0.14 -0.04 3.06 2.87 3hjnA1 TYR 158 HB3 -1.62 -0.02 -0.13 -0.04 2.98 1.17 3hjnA1 TYR 158 HD2 -0.17 0.03 -0.09 -0.04 7.15 6.88 3hjnA1 TYR 158 HE2 0.09 -0.04 -0.29 -0.04 6.85 6.56 3hjnA1 LEU 159 H -0.21 0.47 -0.20 -0.55 8.37 7.88 3hjnA1 LEU 159 HA -0.13 0.03 0.45 -0.75 4.35 3.96 3hjnA1 LEU 159 HB2 -0.11 0.15 0.16 -0.04 1.64 1.79 3hjnA1 LEU 159 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 3hjnA1 LEU 159 HG 0.02 0.15 0.04 -0.04 1.64 1.81 3hjnA1 LEU 159 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 3hjnA1 LEU 159 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.92 3hjnA1 VAL 160 H -0.29 0.42 -0.25 -0.55 8.24 7.58 3hjnA1 VAL 160 HA -0.09 0.06 0.43 -0.75 4.13 3.77 3hjnA1 VAL 160 HB -0.33 0.13 0.18 -0.04 2.12 2.07 3hjnA1 VAL 160 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 3hjnA1 VAL 160 HG23 -0.08 0.04 0.04 -0.04 0.95 0.90 3hjnA1 LEU 161 H -0.20 0.44 -0.16 -0.55 8.37 7.91 3hjnA1 LEU 161 HA -0.06 -0.00 0.32 -0.75 4.35 3.85 3hjnA1 LEU 161 HB2 -0.06 0.12 0.13 -0.04 1.64 1.79 3hjnA1 LEU 161 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 3hjnA1 LEU 161 HG -0.07 0.21 0.05 -0.04 1.64 1.78 3hjnA1 LEU 161 HD13 0.00 -0.06 -0.03 -0.04 0.93 0.80 3hjnA1 LEU 161 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.93 3hjnA1 ALA 162 H -0.12 0.44 -0.36 -0.55 8.40 7.82 3hjnA1 ALA 162 HA -0.01 0.03 0.28 -0.75 4.34 3.88 3hjnA1 ALA 162 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3hjnA1 ARG 163 H -0.08 0.32 -0.44 -0.55 8.46 7.72 3hjnA1 ARG 163 HA -0.04 0.05 0.49 -0.75 4.34 4.09 3hjnA1 ARG 163 HB2 -0.06 0.17 0.21 -0.04 1.90 2.18 3hjnA1 ARG 163 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.65 3hjnA1 ARG 163 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 3hjnA1 ARG 163 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.54 3hjnA1 ARG 163 HD2 -0.02 -0.06 0.00 -0.04 3.22 3.10 3hjnA1 ARG 163 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 3hjnA1 GLU 164 H -0.16 0.28 -0.15 -0.55 8.60 8.02 3hjnA1 GLU 164 HA -0.19 0.07 0.55 -0.75 4.29 3.96 3hjnA1 GLU 164 HB2 -0.48 0.01 0.11 -0.04 2.09 1.69 3hjnA1 GLU 164 HB3 -0.64 -0.05 0.03 -0.04 1.99 1.29 3hjnA1 GLU 164 HG2 -0.12 -0.02 -0.01 -0.04 2.34 2.15 3hjnA1 GLU 164 HG3 -0.11 0.08 -0.05 -0.04 2.34 2.23 3hjnA1 HIS 165 H -0.14 0.43 -0.30 -0.55 8.41 7.85 3hjnA1 HIS 165 HA -0.02 0.17 0.89 -0.75 4.63 4.92 3hjnA1 HIS 165 HB2 -0.03 -0.02 0.18 -0.04 3.26 3.35 3hjnA1 HIS 165 HB3 -0.02 -0.05 0.12 -0.04 3.20 3.20 3hjnA1 HIS 165 HD2 -0.01 -0.03 -0.04 -0.04 6.97 6.84 3hjnA1 HIS 165 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 3hjnA1 PRO 166 HA -0.00 0.22 0.52 -0.51 4.44 4.67 3hjnA1 PRO 166 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 3hjnA1 PRO 166 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 3hjnA1 PRO 166 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 3hjnA1 PRO 166 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 3hjnA1 PRO 166 HD2 0.01 0.08 0.02 -0.04 3.68 3.75 3hjnA1 PRO 166 HD3 -0.04 0.32 -0.34 -0.04 3.65 3.55 3hjnA1 GLU 167 H 0.02 0.03 -0.25 -0.55 8.60 7.86 3hjnA1 GLU 167 HA -0.02 0.11 0.50 -0.75 4.29 4.13 3hjnA1 GLU 167 HB2 0.01 -0.06 0.06 -0.04 2.09 2.05 3hjnA1 GLU 167 HB3 -0.01 0.06 0.02 -0.04 1.99 2.03 3hjnA1 GLU 167 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3hjnA1 GLU 167 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3hjnA1 ARG 168 H 0.01 -0.03 -0.19 -0.55 8.46 7.69 3hjnA1 ARG 168 HA -0.09 0.32 0.65 -0.75 4.34 4.46 3hjnA1 ARG 168 HB2 -0.06 0.06 -0.03 -0.04 1.90 1.83 3hjnA1 ARG 168 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.73 3hjnA1 ARG 168 HG2 -0.11 -0.10 -0.44 -0.04 1.67 0.98 3hjnA1 ARG 168 HG3 -0.14 0.01 -0.40 -0.04 1.67 1.09 3hjnA1 ARG 168 HD2 -0.13 -0.14 -0.19 -0.04 3.22 2.73 3hjnA1 ARG 168 HD3 -0.10 0.22 -0.12 -0.04 3.22 3.18 3hjnA1 ILE 169 H -0.01 0.58 0.13 -0.55 8.25 8.41 3hjnA1 ILE 169 HA -0.11 0.20 0.82 -0.75 4.18 4.33 3hjnA1 ILE 169 HB 0.01 0.11 0.09 -0.04 1.89 2.06 3hjnA1 ILE 169 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.23 3hjnA1 ILE 169 HG13 0.04 0.07 0.04 -0.04 1.21 1.32 3hjnA1 ILE 169 HG23 0.03 -0.05 -0.25 -0.04 0.93 0.62 3hjnA1 ILE 169 HD13 0.07 -0.01 -0.23 -0.04 0.88 0.67 3hjnA1 VAL 170 H -0.17 0.79 0.42 -0.55 8.24 8.73 3hjnA1 VAL 170 HA -0.03 0.19 0.88 -0.75 4.13 4.41 3hjnA1 VAL 170 HB -0.31 -0.07 0.07 -0.04 2.12 1.77 3hjnA1 VAL 170 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.86 3hjnA1 VAL 170 HG23 -0.16 0.05 -0.14 -0.04 0.95 0.66 3hjnA1 VAL 171 H 0.03 0.22 0.11 -0.55 8.24 8.06 3hjnA1 VAL 171 HA 0.08 0.19 0.83 -0.75 4.13 4.47 3hjnA1 VAL 171 HB 0.04 0.00 0.12 -0.04 2.12 2.25 3hjnA1 VAL 171 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.87 3hjnA1 VAL 171 HG23 0.12 0.02 -0.05 -0.04 0.95 0.99 3hjnA1 LEU 172 H -0.09 0.70 0.42 -0.55 8.37 8.86 3hjnA1 LEU 172 HA -0.01 0.18 0.85 -0.75 4.35 4.62 3hjnA1 LEU 172 HB2 -0.07 -0.09 -0.03 -0.04 1.64 1.41 3hjnA1 LEU 172 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.49 3hjnA1 LEU 172 HG 0.13 0.08 -0.20 -0.04 1.64 1.61 3hjnA1 LEU 172 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 3hjnA1 LEU 172 HD23 0.06 0.03 -0.24 -0.04 0.89 0.70 3hjnA1 ASP 173 H -0.04 0.19 0.12 -0.55 8.40 8.13 3hjnA1 ASP 173 HA -0.06 0.13 0.70 -0.75 4.63 4.65 3hjnA1 ASP 173 HB2 -0.03 0.09 0.10 -0.04 2.71 2.83 3hjnA1 ASP 173 HB3 -0.03 0.01 0.23 -0.04 2.70 2.87 3hjnA1 GLY 174 H -0.09 0.68 0.35 -0.55 8.43 8.81 3hjnA1 GLY 174 HA2 -0.06 0.06 0.27 -0.51 4.01 3.76 3hjnA1 GLY 174 HA3 -0.08 0.08 0.21 -0.51 4.01 3.71 3hjnA1 LYS 175 H -0.04 0.01 -0.38 -0.55 8.42 7.46 3hjnA1 LYS 175 HA -0.02 0.10 0.56 -0.75 4.32 4.21 3hjnA1 LYS 175 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 3hjnA1 LYS 175 HB3 -0.02 0.01 0.01 -0.04 1.79 1.76 3hjnA1 LYS 175 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 3hjnA1 LYS 175 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.34 3hjnA1 LYS 175 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 3hjnA1 LYS 175 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 3hjnA1 LYS 175 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3hjnA1 LYS 175 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 3hjnA1 ARG 176 H -0.03 0.34 -0.21 -0.55 8.46 8.00 3hjnA1 ARG 176 HA -0.02 0.02 0.43 -0.75 4.34 4.01 3hjnA1 ARG 176 HB2 -0.03 0.23 0.12 -0.04 1.90 2.18 3hjnA1 ARG 176 HB3 -0.02 -0.12 0.08 -0.04 1.80 1.69 3hjnA1 ARG 176 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 3hjnA1 ARG 176 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 3hjnA1 ARG 176 HD2 -0.02 0.00 0.03 -0.04 3.22 3.19 3hjnA1 ARG 176 HD3 -0.03 0.03 0.08 -0.04 3.22 3.26 3hjnA1 SER 177 H -0.02 0.03 0.16 -0.55 8.46 8.08 3hjnA1 SER 177 HA -0.02 0.23 0.48 -0.75 4.49 4.43 3hjnA1 SER 177 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.06 3hjnA1 SER 177 HB3 -0.01 0.12 0.15 -0.04 3.93 4.14 3hjnA1 ILE 178 H -0.02 0.19 0.16 -0.55 8.25 8.03 3hjnA1 ILE 178 HA -0.03 0.16 0.37 -0.75 4.18 3.92 3hjnA1 ILE 178 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 3hjnA1 ILE 178 HG12 -0.04 0.04 0.03 -0.04 1.49 1.49 3hjnA1 ILE 178 HG13 -0.03 0.01 0.10 -0.04 1.21 1.25 3hjnA1 ILE 178 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 3hjnA1 ILE 178 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 3hjnA1 GLU 179 H -0.01 0.10 -0.08 -0.55 8.60 8.06 3hjnA1 GLU 179 HA 0.03 0.13 0.37 -0.75 4.29 4.06 3hjnA1 GLU 179 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 3hjnA1 GLU 179 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 3hjnA1 GLU 179 HG2 -0.00 -0.10 -0.12 -0.04 2.34 2.08 3hjnA1 GLU 179 HG3 0.01 0.04 -0.30 -0.04 2.34 2.05 3hjnA1 GLU 180 H -0.01 0.02 -0.45 -0.55 8.60 7.61 3hjnA1 GLU 180 HA -0.02 0.11 0.42 -0.75 4.29 4.05 3hjnA1 GLU 180 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 3hjnA1 GLU 180 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.97 3hjnA1 GLU 180 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 3hjnA1 GLU 180 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 3hjnA1 ILE 181 H -0.02 0.59 -0.14 -0.55 8.25 8.13 3hjnA1 ILE 181 HA -0.06 0.00 0.37 -0.75 4.18 3.75 3hjnA1 ILE 181 HB -0.03 0.13 0.05 -0.04 1.89 2.00 3hjnA1 ILE 181 HG12 -0.05 -0.06 -0.10 -0.04 1.49 1.25 3hjnA1 ILE 181 HG13 -0.03 -0.07 -0.07 -0.04 1.21 1.00 3hjnA1 ILE 181 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3hjnA1 ILE 181 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.63 3hjnA1 HIS 182 H 0.05 0.37 -0.35 -0.55 8.41 7.94 3hjnA1 HIS 182 HA -0.14 0.03 0.37 -0.75 4.63 4.13 3hjnA1 HIS 182 HB2 -0.08 0.01 0.05 -0.04 3.26 3.20 3hjnA1 HIS 182 HB3 -0.07 0.11 0.07 -0.04 3.20 3.27 3hjnA1 HIS 182 HD2 -0.05 0.00 -0.10 -0.04 6.97 6.78 3hjnA1 HIS 182 HE1 -0.08 0.09 -0.28 -0.04 7.75 7.43 3hjnA1 ARG 183 H -0.05 0.39 -0.33 -0.55 8.46 7.93 3hjnA1 ARG 183 HA -0.21 0.02 0.42 -0.75 4.34 3.82 3hjnA1 ARG 183 HB2 -0.05 0.01 0.16 -0.04 1.90 1.98 3hjnA1 ARG 183 HB3 -0.06 0.18 0.21 -0.04 1.80 2.09 3hjnA1 ARG 183 HG2 -0.08 -0.02 -0.03 -0.04 1.67 1.50 3hjnA1 ARG 183 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 3hjnA1 ARG 183 HD2 -0.05 0.02 -0.12 -0.04 3.22 3.03 3hjnA1 ARG 183 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 3hjnA1 ASP 184 H -0.10 0.39 -0.11 -0.55 8.40 8.04 3hjnA1 ASP 184 HA -0.07 0.02 0.37 -0.75 4.63 4.20 3hjnA1 ASP 184 HB2 -0.10 0.11 0.14 -0.04 2.71 2.82 3hjnA1 ASP 184 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 3hjnA1 VAL 185 H -0.23 0.58 -0.21 -0.55 8.24 7.82 3hjnA1 VAL 185 HA -0.61 0.01 0.29 -0.75 4.13 3.06 3hjnA1 VAL 185 HB -0.28 0.07 0.15 -0.04 2.12 2.01 3hjnA1 VAL 185 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.37 3hjnA1 VAL 185 HG23 -0.43 0.05 -0.08 -0.04 0.95 0.45 3hjnA1 VAL 186 H -0.46 0.64 -0.02 -0.55 8.24 7.85 3hjnA1 VAL 186 HA -0.35 -0.00 0.35 -0.75 4.13 3.37 3hjnA1 VAL 186 HB -0.45 0.06 0.11 -0.04 2.12 1.80 3hjnA1 VAL 186 HG13 -0.55 -0.01 -0.10 -0.04 0.97 0.27 3hjnA1 VAL 186 HG23 -1.10 0.03 0.03 -0.04 0.95 -0.13 3hjnA1 ARG 187 H -0.17 0.61 -0.26 -0.55 8.46 8.10 3hjnA1 ARG 187 HA -0.05 -0.03 0.43 -0.75 4.34 3.93 3hjnA1 ARG 187 HB2 -0.07 0.05 0.10 -0.04 1.90 1.94 3hjnA1 ARG 187 HB3 -0.04 0.08 0.13 -0.04 1.80 1.93 3hjnA1 ARG 187 HG2 -0.01 0.03 -0.10 -0.04 1.67 1.55 3hjnA1 ARG 187 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 3hjnA1 ARG 187 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 3hjnA1 ARG 187 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3hjnA1 GLU 188 H 0.02 0.52 -0.13 -0.55 8.60 8.46 3hjnA1 GLU 188 HA 0.04 0.07 0.39 -0.75 4.29 4.04 3hjnA1 GLU 188 HB2 0.14 -0.08 0.05 -0.04 2.09 2.16 3hjnA1 GLU 188 HB3 0.39 0.05 0.05 -0.04 1.99 2.44 3hjnA1 GLU 188 HG2 -0.01 -0.10 -0.09 -0.04 2.34 2.11 3hjnA1 GLU 188 HG3 0.01 0.03 -0.26 -0.04 2.34 2.08 3hjnA1 VAL 189 H 0.06 0.37 -0.28 -0.55 8.24 7.84 3hjnA1 VAL 189 HA 0.08 0.02 0.32 -0.75 4.13 3.80 3hjnA1 VAL 189 HB 0.02 0.05 0.07 -0.04 2.12 2.22 3hjnA1 VAL 189 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 3hjnA1 VAL 189 HG23 0.16 0.04 -0.10 -0.04 0.95 1.01 3hjnA1 LYS 190 H 0.02 0.52 -0.20 -0.55 8.42 8.21 3hjnA1 LYS 190 HA 0.05 -0.14 0.46 -0.75 4.32 3.94 3hjnA1 LYS 190 HB2 0.01 0.22 0.25 -0.04 1.87 2.31 3hjnA1 LYS 190 HB3 0.03 -0.11 0.09 -0.04 1.79 1.76 3hjnA1 LYS 190 HG2 0.09 -0.06 0.02 -0.04 1.46 1.48 3hjnA1 LYS 190 HG3 0.03 0.22 0.06 -0.04 1.46 1.73 3hjnA1 LYS 190 HD2 0.05 -0.04 0.01 -0.04 1.69 1.66 3hjnA1 LYS 190 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.69 3hjnA1 LYS 190 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 3hjnA1 LYS 190 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 3hjnA1 ARG 191 H 0.03 -0.26 0.39 -0.55 8.46 8.07 3hjnA1 ARG 191 HA 0.01 -0.08 0.25 -0.75 4.34 3.77 3hjnA1 ARG 191 HB2 0.01 0.30 -0.41 -0.04 1.90 1.77 3hjnA1 ARG 191 HB3 0.00 -0.04 0.16 -0.04 1.80 1.88 3hjnA1 ARG 191 HG2 -0.00 -0.08 0.10 -0.04 1.67 1.64 3hjnA1 ARG 191 HG3 0.01 -0.14 0.13 -0.04 1.67 1.62 3hjnA1 ARG 191 HD2 0.00 -0.19 0.08 -0.04 3.22 3.07 3hjnA1 ARG 191 HD3 0.01 0.93 0.39 -0.04 3.22 4.51 3hjnA1 ARG 192 H 0.03 -0.18 0.21 -0.55 8.46 7.96 3hjnA1 ARG 192 HA 0.02 0.04 0.19 -0.75 4.34 3.83 3hjnA1 ARG 192 HB2 0.01 0.24 0.40 -0.04 1.90 2.52 3hjnA1 ARG 192 HB3 0.02 0.09 -0.10 -0.04 1.80 1.77 3hjnA1 ARG 192 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 3hjnA1 ARG 192 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 3hjnA1 ARG 192 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 3hjnA1 ARG 192 HD3 0.02 -0.00 0.04 -0.04 3.22 3.23