============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 13 1.000 -17.302 51.592 62.533 -99.200 -91.000 PHE 30 1.000 -0.555 56.646 51.845 -99.200 -91.000 PHE 37 1.000 -18.745 56.729 65.351 -99.200 -91.000 TRP 38 1.040 -19.720 60.609 59.130 -99.200 -91.000 TRP6 38 1.020 -21.012 62.521 58.596 -99.200 -91.000 HIS 49 0.900 -18.766 58.309 48.905 -99.200 -91.000 TYR 50 0.840 -21.048 54.494 47.426 -99.200 -91.000 HIS 53 0.900 -21.410 53.330 41.633 -99.200 -91.000 TYR 58 0.840 -24.413 48.529 42.232 -99.200 -91.000 PHE 59 1.000 -28.409 55.205 44.592 -99.200 -91.000 PHE 65 1.000 -22.474 47.692 53.803 -99.200 -91.000 TYR 76 0.840 -6.039 57.510 55.941 -99.200 -91.000 HIS 116 0.900 -15.325 55.704 48.298 -99.200 -91.000 TRP 131 1.040 -18.236 61.401 52.733 -99.200 -91.000 TRP6 131 1.020 -19.584 60.105 54.172 -99.200 -91.000 PHE 132 1.000 -13.868 64.919 56.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkdA1 LEU 1 HA 0.03 0.01 0.21 -0.75 4.35 3.84 3dkdA1 LEU 1 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 3dkdA1 LEU 1 HB3 0.04 -0.13 0.05 -0.04 1.64 1.57 3dkdA1 LEU 1 HG 0.03 0.05 -0.03 -0.04 1.64 1.64 3dkdA1 LEU 1 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 3dkdA1 LEU 1 HD23 0.04 -0.03 0.03 -0.04 0.89 0.88 3dkdA1 GLN 2 H 0.06 0.38 0.15 -0.55 8.47 8.52 3dkdA1 GLN 2 HA 0.03 0.22 1.01 -0.75 4.36 4.87 3dkdA1 GLN 2 HB2 0.05 -0.15 0.19 -0.04 2.15 2.20 3dkdA1 GLN 2 HB3 0.03 -0.03 -0.07 -0.04 2.02 1.92 3dkdA1 GLN 2 HG2 0.03 0.10 0.10 -0.04 2.40 2.58 3dkdA1 GLN 2 HG3 0.03 0.04 -0.13 -0.04 2.39 2.30 3dkdA1 GLN 2 HE21 0.02 -0.02 0.02 -0.04 6.97 6.94 3dkdA1 GLN 2 HE22 0.02 0.10 0.03 -0.04 7.69 7.80 3dkdA1 ARG 3 H 0.03 0.19 0.19 -0.55 8.46 8.32 3dkdA1 ARG 3 HA 0.03 0.42 1.08 -0.75 4.34 5.13 3dkdA1 ARG 3 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 3dkdA1 ARG 3 HB3 0.01 0.04 -0.03 -0.04 1.80 1.77 3dkdA1 ARG 3 HG2 0.02 0.08 -0.10 -0.04 1.67 1.63 3dkdA1 ARG 3 HG3 0.02 -0.05 -0.32 -0.04 1.67 1.27 3dkdA1 ARG 3 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 3dkdA1 ARG 3 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.07 3dkdA1 THR 4 H 0.03 0.66 0.31 -0.55 8.28 8.73 3dkdA1 THR 4 HA 0.03 0.09 0.89 -0.75 4.39 4.65 3dkdA1 THR 4 HB -0.02 -0.11 -0.28 -0.04 4.32 3.86 3dkdA1 THR 4 HG23 -0.04 0.06 -0.21 -0.04 1.22 0.98 3dkdA1 LEU 5 H 0.07 0.05 0.21 -0.55 8.37 8.16 3dkdA1 LEU 5 HA 0.07 0.37 1.09 -0.75 4.35 5.12 3dkdA1 LEU 5 HB2 0.16 0.02 -0.06 -0.04 1.64 1.72 3dkdA1 LEU 5 HB3 0.18 -0.11 0.11 -0.04 1.64 1.78 3dkdA1 LEU 5 HG 0.25 0.02 -0.36 -0.04 1.64 1.51 3dkdA1 LEU 5 HD13 -0.16 -0.01 -0.41 -0.04 0.93 0.31 3dkdA1 LEU 5 HD23 0.13 0.04 -0.13 -0.04 0.89 0.89 3dkdA1 VAL 6 H 0.04 0.81 0.41 -0.55 8.24 8.94 3dkdA1 VAL 6 HA 0.06 0.35 1.04 -0.75 4.13 4.82 3dkdA1 VAL 6 HB 0.17 -0.03 0.11 -0.04 2.12 2.32 3dkdA1 VAL 6 HG13 0.11 0.01 -0.19 -0.04 0.97 0.86 3dkdA1 VAL 6 HG23 0.13 -0.01 -0.10 -0.04 0.95 0.92 3dkdA1 LEU 7 H 0.04 0.48 0.31 -0.55 8.37 8.65 3dkdA1 LEU 7 HA -0.24 0.37 1.09 -0.75 4.35 4.82 3dkdA1 LEU 7 HB2 -0.12 -0.14 0.11 -0.04 1.64 1.46 3dkdA1 LEU 7 HB3 -0.36 0.08 -0.06 -0.04 1.64 1.26 3dkdA1 LEU 7 HG -0.51 -0.06 -0.22 -0.04 1.64 0.80 3dkdA1 LEU 7 HD13 -0.93 0.00 -0.09 -0.04 0.93 -0.13 3dkdA1 LEU 7 HD23 -1.73 0.04 -0.09 -0.04 0.89 -0.93 3dkdA1 ILE 8 H -0.01 0.62 0.30 -0.55 8.25 8.61 3dkdA1 ILE 8 HA 0.03 0.21 0.96 -0.75 4.18 4.63 3dkdA1 ILE 8 HB 0.13 -0.16 0.23 -0.04 1.89 2.05 3dkdA1 ILE 8 HG12 0.06 0.05 0.02 -0.04 1.49 1.58 3dkdA1 ILE 8 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 3dkdA1 ILE 8 HG23 -0.13 0.02 -0.02 -0.04 0.93 0.76 3dkdA1 ILE 8 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 3dkdA1 LYS 9 H 0.08 0.62 0.20 -0.55 8.42 8.76 3dkdA1 LYS 9 HA -0.01 0.21 0.39 -0.75 4.32 4.15 3dkdA1 LYS 9 HB2 0.18 -0.17 -0.07 -0.04 1.87 1.78 3dkdA1 LYS 9 HB3 0.08 0.03 0.02 -0.04 1.79 1.88 3dkdA1 LYS 9 HG2 0.05 0.05 -0.20 -0.04 1.46 1.32 3dkdA1 LYS 9 HG3 0.10 0.09 -0.37 -0.04 1.46 1.23 3dkdA1 LYS 9 HD2 0.22 -0.15 -0.34 -0.04 1.69 1.38 3dkdA1 LYS 9 HD3 0.38 0.03 -0.11 -0.04 1.68 1.94 3dkdA1 LYS 9 HE2 0.29 -0.01 -0.15 -0.04 2.99 3.08 3dkdA1 LYS 9 HE3 0.22 -0.04 -0.50 -0.04 2.99 2.64 3dkdA1 PRO 10 HA 0.17 0.26 0.39 -0.51 4.44 4.75 3dkdA1 PRO 10 HB2 -0.25 -0.02 -0.03 -0.04 2.28 1.94 3dkdA1 PRO 10 HB3 -0.12 -0.02 -0.05 -0.04 2.02 1.80 3dkdA1 PRO 10 HG2 -0.56 0.18 0.08 -0.04 2.03 1.69 3dkdA1 PRO 10 HG3 -0.25 0.30 -0.14 -0.04 2.03 1.90 3dkdA1 PRO 10 HD2 -0.84 -0.01 0.10 -0.04 3.68 2.89 3dkdA1 PRO 10 HD3 -0.26 0.13 0.19 -0.04 3.65 3.67 3dkdA1 ASP 11 H 0.33 0.09 -0.29 -0.55 8.40 7.98 3dkdA1 ASP 11 HA 0.22 0.12 0.42 -0.75 4.63 4.63 3dkdA1 ASP 11 HB2 0.13 0.09 0.00 -0.04 2.71 2.89 3dkdA1 ASP 11 HB3 0.32 0.03 0.05 -0.04 2.70 3.05 3dkdA1 ALA 12 H 0.15 0.38 -0.26 -0.55 8.40 8.12 3dkdA1 ALA 12 HA 0.01 0.07 0.33 -0.75 4.34 4.01 3dkdA1 ALA 12 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.33 3dkdA1 PHE 13 H 0.30 0.36 -0.24 -0.55 8.34 8.21 3dkdA1 PHE 13 HA 0.06 -0.04 0.55 -0.75 4.62 4.43 3dkdA1 PHE 13 HB2 0.05 0.22 0.18 -0.04 3.15 3.56 3dkdA1 PHE 13 HB3 0.07 0.00 0.04 -0.04 3.06 3.13 3dkdA1 PHE 13 HD2 0.08 0.07 -0.06 -0.04 7.28 7.32 3dkdA1 PHE 13 HE2 0.16 0.02 -0.19 -0.04 7.38 7.32 3dkdA1 PHE 13 HZ 0.24 -0.04 -0.23 -0.04 7.32 7.25 3dkdA1 GLU 14 H 0.20 0.42 -0.07 -0.55 8.60 8.61 3dkdA1 GLU 14 HA 0.11 0.05 0.38 -0.75 4.29 4.07 3dkdA1 GLU 14 HB2 0.12 0.03 0.11 -0.04 2.09 2.30 3dkdA1 GLU 14 HB3 0.12 0.03 0.15 -0.04 1.99 2.25 3dkdA1 GLU 14 HG2 0.08 -0.04 -0.01 -0.04 2.34 2.33 3dkdA1 GLU 14 HG3 0.06 0.02 -0.12 -0.04 2.34 2.27 3dkdA1 ARG 15 H 0.07 0.35 -0.31 -0.55 8.46 8.03 3dkdA1 ARG 15 HA 0.04 0.15 0.61 -0.75 4.34 4.38 3dkdA1 ARG 15 HB2 0.03 0.01 0.04 -0.04 1.90 1.94 3dkdA1 ARG 15 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 3dkdA1 ARG 15 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 3dkdA1 ARG 15 HG3 0.06 -0.04 -0.05 -0.04 1.67 1.60 3dkdA1 ARG 15 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.12 3dkdA1 ARG 15 HD3 0.04 -0.04 -0.07 -0.04 3.22 3.11 3dkdA1 SER 16 H 0.04 0.27 -0.52 -0.55 8.46 7.71 3dkdA1 SER 16 HA -0.01 -0.02 0.37 -0.75 4.49 4.07 3dkdA1 SER 16 HB2 0.01 0.16 0.02 -0.04 3.95 4.10 3dkdA1 SER 16 HB3 0.01 -0.10 0.20 -0.04 3.93 3.99 3dkdA1 LEU 17 H -0.05 0.77 0.09 -0.55 8.37 8.64 3dkdA1 LEU 17 HA -0.03 0.20 0.87 -0.75 4.35 4.63 3dkdA1 LEU 17 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.56 3dkdA1 LEU 17 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 3dkdA1 LEU 17 HG -0.00 0.18 -0.34 -0.04 1.64 1.44 3dkdA1 LEU 17 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 3dkdA1 LEU 17 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3dkdA1 VAL 18 H -0.15 0.21 -0.13 -0.55 8.24 7.62 3dkdA1 VAL 18 HA -0.19 0.07 0.27 -0.75 4.13 3.52 3dkdA1 VAL 18 HB -0.20 -0.01 0.06 -0.04 2.12 1.93 3dkdA1 VAL 18 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 3dkdA1 VAL 18 HG23 -0.92 0.04 -0.14 -0.04 0.95 -0.11 3dkdA1 ALA 19 H -0.06 0.16 -0.12 -0.55 8.40 7.83 3dkdA1 ALA 19 HA -0.01 0.05 0.31 -0.75 4.34 3.93 3dkdA1 ALA 19 HB3 -0.01 0.04 0.01 -0.04 1.41 1.40 3dkdA1 GLU 20 H -0.03 0.10 -0.37 -0.55 8.60 7.76 3dkdA1 GLU 20 HA -0.01 0.04 0.36 -0.75 4.29 3.93 3dkdA1 GLU 20 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 3dkdA1 GLU 20 HB3 -0.02 0.12 0.09 -0.04 1.99 2.14 3dkdA1 GLU 20 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 3dkdA1 GLU 20 HG3 -0.01 0.01 -0.24 -0.04 2.34 2.06 3dkdA1 ILE 21 H -0.02 0.52 -0.19 -0.55 8.25 8.00 3dkdA1 ILE 21 HA -0.01 0.07 0.40 -0.75 4.18 3.89 3dkdA1 ILE 21 HB -0.02 0.06 0.17 -0.04 1.89 2.06 3dkdA1 ILE 21 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.39 3dkdA1 ILE 21 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 3dkdA1 ILE 21 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3dkdA1 ILE 21 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 3dkdA1 MET 22 H 0.00 0.60 0.06 -0.55 8.47 8.59 3dkdA1 MET 22 HA 0.09 -0.00 0.36 -0.75 4.52 4.21 3dkdA1 MET 22 HB2 0.03 0.05 0.06 -0.04 2.15 2.25 3dkdA1 MET 22 HB3 0.10 -0.03 -0.02 -0.04 2.03 2.04 3dkdA1 MET 22 HG2 0.13 -0.03 -0.02 -0.04 2.63 2.68 3dkdA1 MET 22 HG3 0.04 0.06 0.04 -0.04 2.56 2.66 3dkdA1 MET 22 HE3 0.07 0.00 -0.07 -0.04 2.10 2.06 3dkdA1 GLY 23 H 0.01 0.68 -0.33 -0.55 8.43 8.24 3dkdA1 GLY 23 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 3dkdA1 GLY 23 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 3dkdA1 ARG 24 H -0.00 0.48 -0.17 -0.55 8.46 8.21 3dkdA1 ARG 24 HA -0.00 0.03 0.48 -0.75 4.34 4.09 3dkdA1 ARG 24 HB2 -0.01 0.12 0.17 -0.04 1.90 2.13 3dkdA1 ARG 24 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 3dkdA1 ARG 24 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 3dkdA1 ARG 24 HG3 -0.00 0.12 0.09 -0.04 1.67 1.84 3dkdA1 ARG 24 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3dkdA1 ARG 24 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 3dkdA1 ILE 25 H -0.03 0.35 -0.19 -0.55 8.25 7.83 3dkdA1 ILE 25 HA -0.01 0.06 0.49 -0.75 4.18 3.97 3dkdA1 ILE 25 HB -0.21 0.10 0.07 -0.04 1.89 1.81 3dkdA1 ILE 25 HG12 -0.23 -0.03 -0.05 -0.04 1.49 1.14 3dkdA1 ILE 25 HG13 -0.10 0.08 -0.02 -0.04 1.21 1.13 3dkdA1 ILE 25 HG23 -0.95 -0.02 -0.14 -0.04 0.93 -0.22 3dkdA1 ILE 25 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.57 3dkdA1 GLU 26 H 0.02 0.57 -0.07 -0.55 8.60 8.58 3dkdA1 GLU 26 HA 0.07 0.10 0.46 -0.75 4.29 4.16 3dkdA1 GLU 26 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 3dkdA1 GLU 26 HB3 0.03 0.06 0.17 -0.04 1.99 2.21 3dkdA1 GLU 26 HG2 0.03 0.01 -0.17 -0.04 2.34 2.16 3dkdA1 GLU 26 HG3 0.06 -0.00 0.06 -0.04 2.34 2.42 3dkdA1 LYS 27 H 0.01 0.62 -0.16 -0.55 8.42 8.34 3dkdA1 LYS 27 HA -0.01 0.02 0.40 -0.75 4.32 3.98 3dkdA1 LYS 27 HB2 -0.00 0.14 0.11 -0.04 1.87 2.07 3dkdA1 LYS 27 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 3dkdA1 LYS 27 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 3dkdA1 LYS 27 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3dkdA1 LYS 27 HD2 -0.00 0.06 -0.12 -0.04 1.69 1.59 3dkdA1 LYS 27 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3dkdA1 LYS 27 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3dkdA1 LYS 27 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3dkdA1 LYS 28 H 0.00 0.28 -0.65 -0.55 8.42 7.50 3dkdA1 LYS 28 HA -0.08 0.09 0.66 -0.75 4.32 4.24 3dkdA1 LYS 28 HB2 0.04 0.09 0.09 -0.04 1.87 2.05 3dkdA1 LYS 28 HB3 0.14 0.10 0.06 -0.04 1.79 2.05 3dkdA1 LYS 28 HG2 0.32 -0.07 -0.03 -0.04 1.46 1.63 3dkdA1 LYS 28 HG3 -0.34 -0.02 0.09 -0.04 1.46 1.15 3dkdA1 LYS 28 HD2 -0.06 0.02 0.06 -0.04 1.69 1.68 3dkdA1 LYS 28 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 3dkdA1 LYS 28 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 3dkdA1 LYS 28 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3dkdA1 ASN 29 H -0.06 0.46 -0.36 -0.55 8.53 8.01 3dkdA1 ASN 29 HA -0.07 0.09 0.29 -0.75 4.76 4.32 3dkdA1 ASN 29 HB2 -0.13 -0.00 -0.42 -0.04 2.88 2.29 3dkdA1 ASN 29 HB3 -0.23 0.05 0.22 -0.04 2.79 2.79 3dkdA1 ASN 29 HD21 -0.06 -0.06 0.03 -0.04 7.03 6.91 3dkdA1 ASN 29 HD22 -0.10 -0.01 0.05 -0.04 7.74 7.64 3dkdA1 PHE 30 H -0.01 0.26 -0.09 -0.55 8.34 7.95 3dkdA1 PHE 30 HA 0.01 0.18 0.87 -0.75 4.62 4.93 3dkdA1 PHE 30 HB2 -0.21 0.05 -0.05 -0.04 3.15 2.89 3dkdA1 PHE 30 HB3 -0.01 -0.08 -0.10 -0.04 3.06 2.82 3dkdA1 PHE 30 HD2 -0.08 0.11 -0.14 -0.04 7.28 7.13 3dkdA1 PHE 30 HE2 -0.04 -0.03 -0.19 -0.04 7.38 7.07 3dkdA1 PHE 30 HZ -0.04 -0.05 -0.14 -0.04 7.32 7.05 3dkdA1 LYS 31 H 0.26 0.50 0.31 -0.55 8.42 8.93 3dkdA1 LYS 31 HA 0.14 0.12 0.73 -0.75 4.32 4.55 3dkdA1 LYS 31 HB2 0.07 0.04 0.02 -0.04 1.87 1.96 3dkdA1 LYS 31 HB3 0.10 -0.03 0.12 -0.04 1.79 1.93 3dkdA1 LYS 31 HG2 0.05 0.18 -0.22 -0.04 1.46 1.42 3dkdA1 LYS 31 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 3dkdA1 LYS 31 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3dkdA1 LYS 31 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 3dkdA1 LYS 31 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 3dkdA1 LYS 31 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3dkdA1 ILE 32 H 0.11 0.15 0.16 -0.55 8.25 8.12 3dkdA1 ILE 32 HA -0.15 0.14 0.76 -0.75 4.18 4.18 3dkdA1 ILE 32 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 3dkdA1 ILE 32 HG12 -0.30 0.00 -0.04 -0.04 1.49 1.11 3dkdA1 ILE 32 HG13 0.14 0.01 0.00 -0.04 1.21 1.32 3dkdA1 ILE 32 HG23 -0.12 0.01 -0.22 -0.04 0.93 0.57 3dkdA1 ILE 32 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.84 3dkdA1 VAL 33 H -0.13 0.67 0.43 -0.55 8.24 8.66 3dkdA1 VAL 33 HA -0.04 0.16 0.87 -0.75 4.13 4.37 3dkdA1 VAL 33 HB -0.08 0.03 0.03 -0.04 2.12 2.05 3dkdA1 VAL 33 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 3dkdA1 VAL 33 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 3dkdA1 SER 34 H -0.21 0.28 0.36 -0.55 8.46 8.34 3dkdA1 SER 34 HA -0.11 0.17 0.65 -0.75 4.49 4.45 3dkdA1 SER 34 HB2 -1.05 -0.09 -0.02 -0.04 3.95 2.75 3dkdA1 SER 34 HB3 -0.44 0.07 0.07 -0.04 3.93 3.58 3dkdA1 MET 35 H 0.09 0.32 0.18 -0.55 8.47 8.51 3dkdA1 MET 35 HA 0.24 0.30 0.78 -0.75 4.52 5.09 3dkdA1 MET 35 HB2 -0.02 0.02 -0.12 -0.04 2.15 2.00 3dkdA1 MET 35 HB3 0.04 -0.02 -0.01 -0.04 2.03 2.00 3dkdA1 MET 35 HG2 0.10 -0.05 -0.21 -0.04 2.63 2.43 3dkdA1 MET 35 HG3 0.10 0.08 -0.03 -0.04 2.56 2.67 3dkdA1 MET 35 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.00 3dkdA1 LYS 36 H 0.27 0.68 0.34 -0.55 8.42 9.15 3dkdA1 LYS 36 HA 0.00 0.12 0.82 -0.75 4.32 4.52 3dkdA1 LYS 36 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 3dkdA1 LYS 36 HB3 -0.64 0.04 -0.05 -0.04 1.79 1.10 3dkdA1 LYS 36 HG2 -0.14 -0.00 0.10 -0.04 1.46 1.37 3dkdA1 LYS 36 HG3 0.22 -0.03 -0.24 -0.04 1.46 1.37 3dkdA1 LYS 36 HD2 -0.48 0.13 0.02 -0.04 1.69 1.32 3dkdA1 LYS 36 HD3 -0.51 -0.04 0.03 -0.04 1.68 1.11 3dkdA1 LYS 36 HE2 -0.09 -0.06 0.03 -0.04 2.99 2.83 3dkdA1 LYS 36 HE3 0.17 -0.06 0.00 -0.04 2.99 3.07 3dkdA1 PHE 37 H 0.04 0.17 0.16 -0.55 8.34 8.15 3dkdA1 PHE 37 HA 0.08 0.18 1.03 -0.75 4.62 5.16 3dkdA1 PHE 37 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 3dkdA1 PHE 37 HB3 -0.06 -0.02 0.14 -0.04 3.06 3.08 3dkdA1 PHE 37 HD2 0.05 -0.04 -0.12 -0.04 7.28 7.13 3dkdA1 PHE 37 HE2 -0.13 -0.03 -0.10 -0.04 7.38 7.08 3dkdA1 PHE 37 HZ -0.12 0.02 -0.04 -0.04 7.32 7.13 3dkdA1 TRP 38 H -0.31 0.85 0.36 -0.55 7.97 8.32 3dkdA1 TRP 38 HA -0.27 0.12 0.86 -0.75 4.62 4.58 3dkdA1 TRP 38 HB2 -0.23 -0.05 0.15 -0.04 3.23 3.07 3dkdA1 TRP 38 HB3 -0.15 -0.02 -0.17 -0.04 3.23 2.86 3dkdA1 TRP 38 HD1 -0.09 0.11 -0.14 -0.04 7.22 7.06 3dkdA1 TRP 38 HE1 0.06 -0.01 -0.04 -0.04 10.20 10.17 3dkdA1 TRP 38 HE3 -0.08 0.01 0.01 -0.04 7.59 7.49 3dkdA1 TRP 38 HZ2 -0.04 0.25 0.08 -0.04 7.44 7.69 3dkdA1 TRP 38 HZ3 -0.12 -0.03 0.05 -0.04 7.13 6.98 3dkdA1 TRP 38 HH2 -0.17 0.06 0.03 -0.04 7.19 7.07 3dkdA1 SER 39 H -0.19 0.17 0.07 -0.55 8.46 7.96 3dkdA1 SER 39 HA -0.35 0.06 0.52 -0.75 4.49 3.98 3dkdA1 SER 39 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 3dkdA1 SER 39 HB3 0.12 -0.00 0.08 -0.04 3.93 4.09 3dkdA1 LYS 40 H -0.01 0.15 -0.06 -0.55 8.42 7.94 3dkdA1 LYS 40 HA -0.09 0.26 0.22 -0.75 4.32 3.96 3dkdA1 LYS 40 HB2 -0.02 -0.12 0.05 -0.04 1.87 1.74 3dkdA1 LYS 40 HB3 -0.05 0.13 0.04 -0.04 1.79 1.87 3dkdA1 LYS 40 HG2 -0.04 -0.10 -0.52 -0.04 1.46 0.75 3dkdA1 LYS 40 HG3 -0.03 -0.08 -0.07 -0.04 1.46 1.25 3dkdA1 LYS 40 HD2 -0.05 0.20 0.02 -0.04 1.69 1.82 3dkdA1 LYS 40 HD3 -0.09 0.10 -0.04 -0.04 1.68 1.62 3dkdA1 LYS 40 HE2 -0.03 -0.11 -0.06 -0.04 2.99 2.74 3dkdA1 LYS 40 HE3 -0.05 0.10 -0.21 -0.04 2.99 2.79 3dkdA1 ALA 41 H -0.07 0.27 0.03 -0.55 8.40 8.07 3dkdA1 ALA 41 HA -0.00 0.07 0.52 -0.75 4.34 4.18 3dkdA1 ALA 41 HB3 -0.28 0.02 0.03 -0.04 1.41 1.13 3dkdA1 PRO 42 HA -0.07 0.11 0.58 -0.51 4.44 4.56 3dkdA1 PRO 42 HB2 -0.15 -0.22 0.06 -0.04 2.28 1.92 3dkdA1 PRO 42 HB3 -0.06 0.07 0.13 -0.04 2.02 2.12 3dkdA1 PRO 42 HG2 -0.06 0.07 0.11 -0.04 2.03 2.10 3dkdA1 PRO 42 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 3dkdA1 PRO 42 HD2 -0.48 0.06 0.21 -0.04 3.68 3.44 3dkdA1 PRO 42 HD3 0.13 0.21 0.26 -0.04 3.65 4.21 3dkdA1 ARG 43 H -0.08 0.21 0.17 -0.55 8.46 8.21 3dkdA1 ARG 43 HA -0.10 0.14 0.30 -0.75 4.34 3.93 3dkdA1 ARG 43 HB2 -0.06 0.10 0.12 -0.04 1.90 2.02 3dkdA1 ARG 43 HB3 -0.05 -0.04 0.09 -0.04 1.80 1.76 3dkdA1 ARG 43 HG2 -0.05 -0.04 -0.18 -0.04 1.67 1.36 3dkdA1 ARG 43 HG3 -0.08 0.03 -0.02 -0.04 1.67 1.56 3dkdA1 ARG 43 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3dkdA1 ARG 43 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 3dkdA1 ASN 44 H -0.08 0.10 -0.20 -0.55 8.53 7.80 3dkdA1 ASN 44 HA -0.04 0.07 0.35 -0.75 4.76 4.38 3dkdA1 ASN 44 HB2 -0.05 0.01 0.06 -0.04 2.88 2.86 3dkdA1 ASN 44 HB3 -0.09 0.00 -0.01 -0.04 2.79 2.65 3dkdA1 ASN 44 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.97 3dkdA1 ASN 44 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 3dkdA1 LEU 45 H -0.23 0.15 -0.32 -0.55 8.37 7.43 3dkdA1 LEU 45 HA -0.38 0.07 0.44 -0.75 4.35 3.72 3dkdA1 LEU 45 HB2 -0.47 -0.06 0.11 -0.04 1.64 1.17 3dkdA1 LEU 45 HB3 -0.68 0.11 0.05 -0.04 1.64 1.08 3dkdA1 LEU 45 HG -1.66 -0.05 -0.13 -0.04 1.64 -0.25 3dkdA1 LEU 45 HD13 -0.57 0.05 -0.02 -0.04 0.93 0.34 3dkdA1 LEU 45 HD23 -1.73 0.01 -0.01 -0.04 0.89 -0.89 3dkdA1 ILE 46 H -0.25 0.45 -0.17 -0.55 8.25 7.73 3dkdA1 ILE 46 HA -0.05 0.01 0.35 -0.75 4.18 3.73 3dkdA1 ILE 46 HB -0.07 0.12 0.10 -0.04 1.89 2.00 3dkdA1 ILE 46 HG12 -0.17 0.11 -0.19 -0.04 1.49 1.20 3dkdA1 ILE 46 HG13 -0.08 0.05 -0.20 -0.04 1.21 0.94 3dkdA1 ILE 46 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 3dkdA1 ILE 46 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 3dkdA1 GLU 47 H -0.03 0.65 -0.16 -0.55 8.60 8.51 3dkdA1 GLU 47 HA 0.26 0.00 0.21 -0.75 4.29 4.01 3dkdA1 GLU 47 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 3dkdA1 GLU 47 HB3 0.24 -0.04 -0.05 -0.04 1.99 2.10 3dkdA1 GLU 47 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.25 3dkdA1 GLU 47 HG3 -0.03 0.19 -0.02 -0.04 2.34 2.44 3dkdA1 GLN 48 H -0.04 0.56 -0.23 -0.55 8.47 8.22 3dkdA1 GLN 48 HA 0.02 -0.01 0.55 -0.75 4.36 4.17 3dkdA1 GLN 48 HB2 -0.15 0.14 0.17 -0.04 2.15 2.27 3dkdA1 GLN 48 HB3 -0.07 -0.06 -0.01 -0.04 2.02 1.84 3dkdA1 GLN 48 HG2 -0.07 0.23 0.05 -0.04 2.40 2.57 3dkdA1 GLN 48 HG3 -0.08 -0.03 -0.01 -0.04 2.39 2.23 3dkdA1 GLN 48 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 3dkdA1 GLN 48 HE22 -0.00 0.02 -0.09 -0.04 7.69 7.58 3dkdA1 HIS 49 H -0.02 0.67 -0.07 -0.55 8.41 8.44 3dkdA1 HIS 49 HA -0.07 -0.03 0.36 -0.75 4.63 4.14 3dkdA1 HIS 49 HB2 -0.08 0.03 0.06 -0.04 3.26 3.23 3dkdA1 HIS 49 HB3 -0.20 0.13 0.14 -0.04 3.20 3.23 3dkdA1 HIS 49 HD2 -2.22 0.02 -0.20 -0.04 6.97 4.52 3dkdA1 HIS 49 HE1 -0.48 -0.04 -0.11 -0.04 7.75 7.07 3dkdA1 TYR 50 H 0.21 0.59 -0.31 -0.55 8.29 8.23 3dkdA1 TYR 50 HA 0.15 0.10 0.73 -0.75 4.56 4.78 3dkdA1 TYR 50 HB2 0.25 0.14 -0.01 -0.04 3.06 3.40 3dkdA1 TYR 50 HB3 0.32 -0.12 0.11 -0.04 2.98 3.25 3dkdA1 TYR 50 HD2 0.05 0.01 -0.07 -0.04 7.15 7.09 3dkdA1 TYR 50 HE2 0.09 0.00 -0.07 -0.04 6.85 6.83 3dkdA1 LYS 51 H 0.12 0.51 -0.46 -0.55 8.42 8.03 3dkdA1 LYS 51 HA 0.07 0.12 0.38 -0.75 4.32 4.13 3dkdA1 LYS 51 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.83 3dkdA1 LYS 51 HB3 0.04 0.13 0.23 -0.04 1.79 2.14 3dkdA1 LYS 51 HG2 0.02 0.18 0.09 -0.04 1.46 1.71 3dkdA1 LYS 51 HG3 0.01 -0.10 -0.05 -0.04 1.46 1.28 3dkdA1 LYS 51 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 3dkdA1 LYS 51 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 3dkdA1 LYS 51 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 3dkdA1 LYS 51 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3dkdA1 GLU 52 H 0.11 0.17 -0.22 -0.55 8.60 8.11 3dkdA1 GLU 52 HA -0.06 0.07 0.36 -0.75 4.29 3.90 3dkdA1 GLU 52 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 3dkdA1 GLU 52 HB3 -0.11 -0.00 0.11 -0.04 1.99 1.94 3dkdA1 GLU 52 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 3dkdA1 GLU 52 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 3dkdA1 HIS 53 H 0.20 0.60 -0.62 -0.55 8.41 8.05 3dkdA1 HIS 53 HA -0.04 0.12 0.81 -0.75 4.63 4.76 3dkdA1 HIS 53 HB2 0.30 0.23 0.06 -0.04 3.26 3.82 3dkdA1 HIS 53 HB3 0.12 -0.13 0.13 -0.04 3.20 3.28 3dkdA1 HIS 53 HD2 0.28 -0.03 -0.12 -0.04 6.97 7.06 3dkdA1 HIS 53 HE1 0.18 -0.00 -0.03 -0.04 7.75 7.85 3dkdA1 SER 54 H -0.29 0.52 -0.09 -0.55 8.46 8.05 3dkdA1 SER 54 HA -2.28 0.04 0.32 -0.75 4.49 1.81 3dkdA1 SER 54 HB2 -0.57 -0.04 0.07 -0.04 3.95 3.36 3dkdA1 SER 54 HB3 -0.68 0.06 0.15 -0.04 3.93 3.42 3dkdA1 GLU 55 H -0.23 0.11 -0.30 -0.55 8.60 7.63 3dkdA1 GLU 55 HA -0.15 0.19 0.65 -0.75 4.29 4.22 3dkdA1 GLU 55 HB2 -0.11 0.01 -0.00 -0.04 2.09 1.94 3dkdA1 GLU 55 HB3 -0.09 -0.00 0.13 -0.04 1.99 1.99 3dkdA1 GLU 55 HG2 -0.13 -0.00 -0.03 -0.04 2.34 2.13 3dkdA1 GLU 55 HG3 -0.09 0.00 -0.01 -0.04 2.34 2.21 3dkdA1 GLN 56 H -0.22 0.39 -0.37 -0.55 8.47 7.73 3dkdA1 GLN 56 HA -0.16 0.12 0.66 -0.75 4.36 4.22 3dkdA1 GLN 56 HB2 -0.72 0.08 0.10 -0.04 2.15 1.57 3dkdA1 GLN 56 HB3 -0.86 -0.12 0.09 -0.04 2.02 1.10 3dkdA1 GLN 56 HG2 -0.16 -0.05 0.02 -0.04 2.40 2.16 3dkdA1 GLN 56 HG3 -0.04 0.01 0.07 -0.04 2.39 2.39 3dkdA1 GLN 56 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.86 3dkdA1 GLN 56 HE22 -0.10 -0.01 -0.08 -0.04 7.69 7.45 3dkdA1 SER 57 H -0.11 0.16 0.17 -0.55 8.46 8.15 3dkdA1 SER 57 HA -0.02 0.16 0.35 -0.75 4.49 4.22 3dkdA1 SER 57 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 3dkdA1 SER 57 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 3dkdA1 TYR 58 H -0.36 0.07 -0.25 -0.55 8.29 7.21 3dkdA1 TYR 58 HA 0.03 0.15 0.64 -0.75 4.56 4.63 3dkdA1 TYR 58 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 3dkdA1 TYR 58 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 3dkdA1 TYR 58 HD2 0.01 -0.03 -0.17 -0.04 7.15 6.92 3dkdA1 TYR 58 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 3dkdA1 PHE 59 H -0.06 0.47 -0.39 -0.55 8.34 7.80 3dkdA1 PHE 59 HA -0.03 0.02 0.21 -0.75 4.62 4.07 3dkdA1 PHE 59 HB2 -0.14 0.23 0.15 -0.04 3.15 3.34 3dkdA1 PHE 59 HB3 -0.06 0.02 0.09 -0.04 3.06 3.07 3dkdA1 PHE 59 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.12 3dkdA1 PHE 59 HE2 0.08 0.05 -0.13 -0.04 7.38 7.34 3dkdA1 PHE 59 HZ 0.05 0.00 -0.06 -0.04 7.32 7.27 3dkdA1 ASN 60 H 0.08 0.20 -0.19 -0.55 8.53 8.08 3dkdA1 ASN 60 HA -0.19 0.08 0.40 -0.75 4.76 4.29 3dkdA1 ASN 60 HB2 0.05 0.06 0.08 -0.04 2.88 3.03 3dkdA1 ASN 60 HB3 0.02 0.01 0.03 -0.04 2.79 2.80 3dkdA1 ASN 60 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 3dkdA1 ASN 60 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 3dkdA1 ASP 61 H 0.03 0.14 -0.14 -0.55 8.40 7.88 3dkdA1 ASP 61 HA 0.02 0.05 0.48 -0.75 4.63 4.42 3dkdA1 ASP 61 HB2 0.07 0.07 0.12 -0.04 2.71 2.93 3dkdA1 ASP 61 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.66 3dkdA1 LEU 62 H 0.04 0.71 -0.17 -0.55 8.37 8.40 3dkdA1 LEU 62 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 3dkdA1 LEU 62 HB2 0.05 -0.06 0.01 -0.04 1.64 1.60 3dkdA1 LEU 62 HB3 -0.02 0.16 0.07 -0.04 1.64 1.81 3dkdA1 LEU 62 HG -0.22 0.02 -0.32 -0.04 1.64 1.08 3dkdA1 LEU 62 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 3dkdA1 LEU 62 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.20 3dkdA1 CYS 63 H -0.22 0.56 -0.11 -0.55 8.50 8.18 3dkdA1 CYS 63 HA -0.09 0.00 0.38 -0.75 4.58 4.12 3dkdA1 CYS 63 HB2 -0.28 0.07 0.14 -0.04 2.97 2.86 3dkdA1 CYS 63 HB3 -0.18 -0.06 -0.02 -0.04 2.97 2.67 3dkdA1 ASP 64 H -0.06 0.67 -0.05 -0.55 8.40 8.41 3dkdA1 ASP 64 HA -0.03 0.00 0.42 -0.75 4.63 4.27 3dkdA1 ASP 64 HB2 0.02 0.09 0.19 -0.04 2.71 2.98 3dkdA1 ASP 64 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 3dkdA1 PHE 65 H 0.14 0.62 -0.18 -0.55 8.34 8.37 3dkdA1 PHE 65 HA -0.02 0.01 0.41 -0.75 4.62 4.27 3dkdA1 PHE 65 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.10 3dkdA1 PHE 65 HB3 -0.04 0.15 0.17 -0.04 3.06 3.30 3dkdA1 PHE 65 HD2 -0.01 0.07 -0.02 -0.04 7.28 7.27 3dkdA1 PHE 65 HE2 0.02 0.01 -0.04 -0.04 7.38 7.32 3dkdA1 PHE 65 HZ 0.03 -0.25 -0.01 -0.04 7.32 7.04 3dkdA1 MET 66 H -0.05 0.53 -0.15 -0.55 8.47 8.26 3dkdA1 MET 66 HA -0.53 -0.03 0.30 -0.75 4.52 3.52 3dkdA1 MET 66 HB2 -0.03 0.07 0.10 -0.04 2.15 2.25 3dkdA1 MET 66 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.92 3dkdA1 MET 66 HG2 0.10 0.16 0.05 -0.04 2.63 2.90 3dkdA1 MET 66 HG3 0.29 -0.05 -0.05 -0.04 2.56 2.70 3dkdA1 MET 66 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 3dkdA1 VAL 67 H -0.11 0.38 -0.37 -0.55 8.24 7.59 3dkdA1 VAL 67 HA -0.12 0.14 0.96 -0.75 4.13 4.35 3dkdA1 VAL 67 HB -0.07 -0.04 0.16 -0.04 2.12 2.12 3dkdA1 VAL 67 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 3dkdA1 VAL 67 HG23 -0.05 0.03 -0.00 -0.04 0.95 0.88 3dkdA1 SER 68 H -0.17 0.45 -0.25 -0.55 8.46 7.94 3dkdA1 SER 68 HA -0.04 0.03 0.37 -0.75 4.49 4.10 3dkdA1 SER 68 HB2 0.03 -0.11 0.14 -0.04 3.95 3.97 3dkdA1 SER 68 HB3 0.01 0.12 0.17 -0.04 3.93 4.19 3dkdA1 GLY 69 H -0.15 0.32 -0.22 -0.55 8.43 7.84 3dkdA1 GLY 69 HA2 -0.08 0.09 0.48 -0.51 4.01 3.99 3dkdA1 GLY 69 HA3 -0.08 -0.04 0.38 -0.51 4.01 3.76 3dkdA1 PRO 70 HA -0.39 0.22 0.45 -0.51 4.44 4.21 3dkdA1 PRO 70 HB2 -1.73 -0.10 -0.06 -0.04 2.28 0.35 3dkdA1 PRO 70 HB3 -0.76 0.06 0.15 -0.04 2.02 1.43 3dkdA1 PRO 70 HG2 -0.44 -0.05 0.09 -0.04 2.03 1.59 3dkdA1 PRO 70 HG3 -0.16 0.07 0.16 -0.04 2.03 2.04 3dkdA1 PRO 70 HD2 -0.30 0.01 0.22 -0.04 3.68 3.57 3dkdA1 PRO 70 HD3 -0.14 0.12 0.28 -0.04 3.65 3.87 3dkdA1 ILE 71 H -0.29 0.45 0.33 -0.55 8.25 8.19 3dkdA1 ILE 71 HA 0.09 0.35 0.77 -0.75 4.18 4.64 3dkdA1 ILE 71 HB -0.12 -0.10 0.11 -0.04 1.89 1.73 3dkdA1 ILE 71 HG12 -0.13 -0.02 0.07 -0.04 1.49 1.37 3dkdA1 ILE 71 HG13 -0.16 0.13 -0.22 -0.04 1.21 0.92 3dkdA1 ILE 71 HG23 -0.36 -0.03 -0.24 -0.04 0.93 0.27 3dkdA1 ILE 71 HD13 -0.15 -0.04 0.01 -0.04 0.88 0.66 3dkdA1 ILE 72 H 0.25 0.35 0.27 -0.55 8.25 8.57 3dkdA1 ILE 72 HA 0.27 0.29 1.03 -0.75 4.18 5.01 3dkdA1 ILE 72 HB 0.20 -0.09 0.17 -0.04 1.89 2.12 3dkdA1 ILE 72 HG12 0.49 0.02 0.01 -0.04 1.49 1.96 3dkdA1 ILE 72 HG13 0.78 -0.02 -0.20 -0.04 1.21 1.73 3dkdA1 ILE 72 HG23 0.15 -0.00 -0.22 -0.04 0.93 0.82 3dkdA1 ILE 72 HD13 0.24 -0.01 -0.06 -0.04 0.88 1.01 3dkdA1 SER 73 H 0.26 0.66 0.31 -0.55 8.46 9.14 3dkdA1 SER 73 HA -0.21 0.32 1.15 -0.75 4.49 4.99 3dkdA1 SER 73 HB2 -0.24 0.00 -0.01 -0.04 3.95 3.67 3dkdA1 SER 73 HB3 -0.72 -0.03 0.01 -0.04 3.93 3.15 3dkdA1 ILE 74 H -0.01 0.70 0.36 -0.55 8.25 8.76 3dkdA1 ILE 74 HA 0.03 0.25 1.06 -0.75 4.18 4.76 3dkdA1 ILE 74 HB -0.23 -0.07 0.03 -0.04 1.89 1.58 3dkdA1 ILE 74 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.26 3dkdA1 ILE 74 HG13 0.01 -0.06 -0.48 -0.04 1.21 0.64 3dkdA1 ILE 74 HG23 -0.79 0.01 -0.15 -0.04 0.93 -0.03 3dkdA1 ILE 74 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 3dkdA1 VAL 75 H -0.26 0.59 0.31 -0.55 8.24 8.33 3dkdA1 VAL 75 HA -0.08 0.34 1.13 -0.75 4.13 4.77 3dkdA1 VAL 75 HB -0.30 -0.14 0.22 -0.04 2.12 1.85 3dkdA1 VAL 75 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.76 3dkdA1 VAL 75 HG23 -0.46 0.01 -0.09 -0.04 0.95 0.37 3dkdA1 TYR 76 H 0.05 0.43 0.25 -0.55 8.29 8.48 3dkdA1 TYR 76 HA -0.00 0.31 0.99 -0.75 4.56 5.11 3dkdA1 TYR 76 HB2 -0.14 -0.07 -0.00 -0.04 3.06 2.81 3dkdA1 TYR 76 HB3 -0.08 0.03 -0.12 -0.04 2.98 2.77 3dkdA1 TYR 76 HD2 -0.00 0.02 -0.32 -0.04 7.15 6.80 3dkdA1 TYR 76 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 3dkdA1 GLU 77 H 0.23 0.57 0.34 -0.55 8.60 9.19 3dkdA1 GLU 77 HA 0.10 0.32 1.12 -0.75 4.29 5.07 3dkdA1 GLU 77 HB2 0.05 -0.05 -0.11 -0.04 2.09 1.94 3dkdA1 GLU 77 HB3 0.09 0.01 0.08 -0.04 1.99 2.13 3dkdA1 GLU 77 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.19 3dkdA1 GLU 77 HG3 0.05 0.03 -0.05 -0.04 2.34 2.33 3dkdA1 GLY 78 H 0.14 0.55 0.37 -0.55 8.43 8.94 3dkdA1 GLY 78 HA2 0.12 0.08 0.39 -0.51 4.01 4.09 3dkdA1 GLY 78 HA3 0.34 0.15 0.48 -0.51 4.01 4.47 3dkdA1 THR 79 H 0.05 0.22 0.16 -0.55 8.28 8.16 3dkdA1 THR 79 HA 0.06 -0.01 0.59 -0.75 4.39 4.27 3dkdA1 THR 79 HB 0.02 0.06 0.14 -0.04 4.32 4.50 3dkdA1 THR 79 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 3dkdA1 ASP 80 H 0.06 0.13 0.21 -0.55 8.40 8.25 3dkdA1 ASP 80 HA 0.05 -0.04 0.32 -0.75 4.63 4.21 3dkdA1 ASP 80 HB2 0.06 0.21 -0.17 -0.04 2.71 2.77 3dkdA1 ASP 80 HB3 0.05 -0.08 0.17 -0.04 2.70 2.80 3dkdA1 ALA 81 H 0.10 0.36 -0.32 -0.55 8.40 7.99 3dkdA1 ALA 81 HA 0.07 0.13 0.06 -0.75 4.34 3.85 3dkdA1 ALA 81 HB3 -0.01 0.01 -0.19 -0.04 1.41 1.17 3dkdA1 ILE 82 H -0.00 0.02 -0.40 -0.55 8.25 7.32 3dkdA1 ILE 82 HA -0.06 0.10 0.26 -0.75 4.18 3.72 3dkdA1 ILE 82 HB 0.00 -0.08 -0.05 -0.04 1.89 1.72 3dkdA1 ILE 82 HG12 0.00 -0.00 -0.13 -0.04 1.49 1.32 3dkdA1 ILE 82 HG13 -0.00 -0.04 -0.26 -0.04 1.21 0.87 3dkdA1 ILE 82 HG23 -0.01 0.02 -0.44 -0.04 0.93 0.46 3dkdA1 ILE 82 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 3dkdA1 SER 83 H 0.00 0.08 -0.12 -0.55 8.46 7.87 3dkdA1 SER 83 HA -0.01 0.10 0.41 -0.75 4.49 4.23 3dkdA1 SER 83 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 3dkdA1 SER 83 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 3dkdA1 LYS 84 H 0.02 0.44 -0.25 -0.55 8.42 8.07 3dkdA1 LYS 84 HA 0.04 0.04 0.34 -0.75 4.32 3.99 3dkdA1 LYS 84 HB2 0.19 0.03 -0.01 -0.04 1.87 2.04 3dkdA1 LYS 84 HB3 0.29 0.03 -0.07 -0.04 1.79 2.00 3dkdA1 LYS 84 HG2 0.10 -0.04 -0.02 -0.04 1.46 1.46 3dkdA1 LYS 84 HG3 0.10 -0.01 0.01 -0.04 1.46 1.52 3dkdA1 LYS 84 HD2 0.32 0.10 -0.18 -0.04 1.69 1.89 3dkdA1 LYS 84 HD3 0.20 0.01 -0.07 -0.04 1.68 1.78 3dkdA1 LYS 84 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.90 3dkdA1 LYS 84 HE3 0.07 -0.12 -0.08 -0.04 2.99 2.82 3dkdA1 ILE 85 H -0.18 0.54 -0.18 -0.55 8.25 7.89 3dkdA1 ILE 85 HA -0.16 0.06 0.45 -0.75 4.18 3.78 3dkdA1 ILE 85 HB -0.24 0.10 0.07 -0.04 1.89 1.77 3dkdA1 ILE 85 HG12 -0.66 0.00 -0.06 -0.04 1.49 0.73 3dkdA1 ILE 85 HG13 -0.97 0.05 -0.02 -0.04 1.21 0.23 3dkdA1 ILE 85 HG23 -0.18 -0.02 -0.10 -0.04 0.93 0.59 3dkdA1 ILE 85 HD13 -0.75 -0.02 -0.12 -0.04 0.88 -0.05 3dkdA1 ARG 86 H -0.07 0.41 -0.24 -0.55 8.46 8.01 3dkdA1 ARG 86 HA -0.06 0.03 0.43 -0.75 4.34 3.99 3dkdA1 ARG 86 HB2 -0.03 0.10 0.16 -0.04 1.90 2.10 3dkdA1 ARG 86 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 3dkdA1 ARG 86 HG2 -0.06 0.15 0.03 -0.04 1.67 1.76 3dkdA1 ARG 86 HG3 -0.03 -0.10 0.00 -0.04 1.67 1.50 3dkdA1 ARG 86 HD2 -0.06 -0.05 -0.01 -0.04 3.22 3.06 3dkdA1 ARG 86 HD3 -0.08 0.18 -0.33 -0.04 3.22 2.94 3dkdA1 ARG 87 H -0.02 0.47 -0.24 -0.55 8.46 8.12 3dkdA1 ARG 87 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 3dkdA1 ARG 87 HB2 0.01 0.14 0.14 -0.04 1.90 2.15 3dkdA1 ARG 87 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 3dkdA1 ARG 87 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.56 3dkdA1 ARG 87 HG3 0.00 0.17 0.05 -0.04 1.67 1.84 3dkdA1 ARG 87 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 3dkdA1 ARG 87 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 3dkdA1 LEU 88 H -0.02 0.39 -0.16 -0.55 8.37 8.03 3dkdA1 LEU 88 HA -0.00 0.08 0.52 -0.75 4.35 4.19 3dkdA1 LEU 88 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 3dkdA1 LEU 88 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 3dkdA1 LEU 88 HG 0.04 0.07 0.00 -0.04 1.64 1.72 3dkdA1 LEU 88 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3dkdA1 LEU 88 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3dkdA1 GLN 89 H -0.04 0.56 -0.21 -0.55 8.47 8.24 3dkdA1 GLN 89 HA -0.02 -0.08 0.45 -0.75 4.36 3.95 3dkdA1 GLN 89 HB2 -0.05 -0.05 0.05 -0.04 2.15 2.06 3dkdA1 GLN 89 HB3 -0.04 0.16 0.21 -0.04 2.02 2.31 3dkdA1 GLN 89 HG2 -0.01 0.27 -0.26 -0.04 2.40 2.35 3dkdA1 GLN 89 HG3 -0.01 -0.07 -0.04 -0.04 2.39 2.22 3dkdA1 GLN 89 HE21 -0.06 -0.21 0.06 -0.04 6.97 6.72 3dkdA1 GLN 89 HE22 0.00 0.36 -0.08 -0.04 7.69 7.93 3dkdA1 GLY 90 H -0.02 0.42 -0.14 -0.55 8.43 8.14 3dkdA1 GLY 90 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 3dkdA1 GLY 90 HA3 -0.01 -0.00 0.71 -0.51 4.01 4.20 3dkdA1 ASN 91 H -0.00 0.03 0.10 -0.55 8.53 8.11 3dkdA1 ASN 91 HA -0.00 0.04 0.37 -0.75 4.76 4.42 3dkdA1 ASN 91 HB2 -0.00 0.06 0.01 -0.04 2.88 2.91 3dkdA1 ASN 91 HB3 -0.01 0.04 -0.13 -0.04 2.79 2.66 3dkdA1 ASN 91 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 3dkdA1 ASN 91 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 3dkdA1 THR 92 H 0.00 0.07 0.16 -0.55 8.28 7.96 3dkdA1 THR 92 HA -0.01 0.19 0.37 -0.75 4.39 4.18 3dkdA1 THR 92 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 3dkdA1 THR 92 HG23 -0.04 0.03 0.08 -0.04 1.22 1.25 3dkdA1 ASN 93 H -0.01 -0.02 -0.20 -0.55 8.53 7.75 3dkdA1 ASN 93 HA -0.03 0.18 0.49 -0.75 4.76 4.65 3dkdA1 ASN 93 HB2 -0.01 0.01 0.05 -0.04 2.88 2.88 3dkdA1 ASN 93 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.76 3dkdA1 ASN 93 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 3dkdA1 ASN 93 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.67 3dkdA1 PRO 94 HA -0.02 0.19 0.23 -0.51 4.44 4.33 3dkdA1 PRO 94 HB2 -0.02 0.02 -0.17 -0.04 2.28 2.06 3dkdA1 PRO 94 HB3 -0.02 0.17 -0.11 -0.04 2.02 2.01 3dkdA1 PRO 94 HG2 -0.04 -0.05 -0.35 -0.04 2.03 1.55 3dkdA1 PRO 94 HG3 -0.04 0.21 -0.48 -0.04 2.03 1.67 3dkdA1 PRO 94 HD2 -0.03 0.01 0.07 -0.04 3.68 3.69 3dkdA1 PRO 94 HD3 -0.04 0.28 0.17 -0.04 3.65 4.01 3dkdA1 LEU 95 H -0.02 -0.03 -0.52 -0.55 8.37 7.26 3dkdA1 LEU 95 HA -0.01 0.19 0.62 -0.75 4.35 4.40 3dkdA1 LEU 95 HB2 -0.01 -0.07 -0.04 -0.04 1.64 1.47 3dkdA1 LEU 95 HB3 -0.01 0.03 0.03 -0.04 1.64 1.66 3dkdA1 LEU 95 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 3dkdA1 LEU 95 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3dkdA1 LEU 95 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3dkdA1 ALA 96 H -0.01 0.41 -0.23 -0.55 8.40 8.02 3dkdA1 ALA 96 HA -0.00 0.23 0.85 -0.75 4.34 4.65 3dkdA1 ALA 96 HB3 -0.00 -0.04 -0.03 -0.04 1.41 1.30 3dkdA1 SER 97 H -0.01 0.28 0.01 -0.55 8.46 8.20 3dkdA1 SER 97 HA -0.01 -0.23 0.37 -0.75 4.49 3.86 3dkdA1 SER 97 HB2 -0.01 -0.15 -0.10 -0.04 3.95 3.65 3dkdA1 SER 97 HB3 -0.01 0.27 -0.11 -0.04 3.93 4.04 3dkdA1 ALA 98 H -0.00 -0.04 0.22 -0.55 8.40 8.03 3dkdA1 ALA 98 HA -0.00 0.21 0.45 -0.75 4.34 4.24 3dkdA1 ALA 98 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 3dkdA1 PRO 99 HA -0.00 0.08 0.32 -0.51 4.44 4.33 3dkdA1 PRO 99 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.21 3dkdA1 PRO 99 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 3dkdA1 PRO 99 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 3dkdA1 PRO 99 HG3 -0.00 0.15 0.08 -0.04 2.03 2.21 3dkdA1 PRO 99 HD2 -0.00 0.03 0.21 -0.04 3.68 3.87 3dkdA1 PRO 99 HD3 -0.00 0.26 0.22 -0.04 3.65 4.09 3dkdA1 GLY 100 H -0.00 0.18 0.05 -0.55 8.43 8.11 3dkdA1 GLY 100 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 3dkdA1 GLY 100 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 3dkdA1 THR 101 H -0.00 0.47 -0.29 -0.55 8.28 7.90 3dkdA1 THR 101 HA -0.01 0.23 0.77 -0.75 4.39 4.63 3dkdA1 THR 101 HB -0.01 0.14 -0.26 -0.04 4.32 4.15 3dkdA1 THR 101 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 3dkdA1 ILE 102 H -0.01 0.83 0.28 -0.55 8.25 8.81 3dkdA1 ILE 102 HA -0.01 0.03 0.41 -0.75 4.18 3.86 3dkdA1 ILE 102 HB -0.01 0.09 0.24 -0.04 1.89 2.17 3dkdA1 ILE 102 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 3dkdA1 ILE 102 HG13 -0.01 0.10 0.02 -0.04 1.21 1.27 3dkdA1 ILE 102 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3dkdA1 ILE 102 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 3dkdA1 ARG 103 H -0.01 0.73 0.15 -0.55 8.46 8.78 3dkdA1 ARG 103 HA -0.00 -0.04 0.46 -0.75 4.34 4.01 3dkdA1 ARG 103 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 3dkdA1 ARG 103 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 3dkdA1 ARG 103 HG2 0.00 -0.03 0.06 -0.04 1.67 1.67 3dkdA1 ARG 103 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 3dkdA1 ARG 103 HD2 -0.00 0.15 -0.31 -0.04 3.22 3.02 3dkdA1 ARG 103 HD3 -0.00 0.12 -0.22 -0.04 3.22 3.07 3dkdA1 GLY 104 H -0.01 0.05 -0.33 -0.55 8.43 7.59 3dkdA1 GLY 104 HA2 -0.01 0.13 0.06 -0.51 4.01 3.68 3dkdA1 GLY 104 HA3 -0.01 0.23 -0.26 -0.51 4.01 3.46 3dkdA1 ASP 105 H -0.01 0.44 -0.42 -0.55 8.40 7.87 3dkdA1 ASP 105 HA -0.00 0.07 0.67 -0.75 4.63 4.61 3dkdA1 ASP 105 HB2 -0.00 0.16 0.06 -0.04 2.71 2.88 3dkdA1 ASP 105 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 3dkdA1 LEU 106 H -0.00 0.20 -0.14 -0.55 8.37 7.88 3dkdA1 LEU 106 HA -0.00 0.17 0.75 -0.75 4.35 4.52 3dkdA1 LEU 106 HB2 -0.00 0.11 -0.01 -0.04 1.64 1.70 3dkdA1 LEU 106 HB3 -0.00 -0.11 -0.02 -0.04 1.64 1.48 3dkdA1 LEU 106 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 3dkdA1 LEU 106 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3dkdA1 LEU 106 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 3dkdA1 ALA 107 H -0.01 0.51 0.20 -0.55 8.40 8.55 3dkdA1 ALA 107 HA -0.01 0.07 0.83 -0.75 4.34 4.47 3dkdA1 ALA 107 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3dkdA1 ASN 108 H -0.03 0.11 0.19 -0.55 8.53 8.26 3dkdA1 ASN 108 HA -0.02 0.25 0.79 -0.75 4.76 5.02 3dkdA1 ASN 108 HB2 -0.01 0.08 -0.20 -0.04 2.88 2.70 3dkdA1 ASN 108 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.72 3dkdA1 ASN 108 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 3dkdA1 ASN 108 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 3dkdA1 ASP 109 H -0.05 0.32 0.10 -0.55 8.40 8.22 3dkdA1 ASP 109 HA -0.06 0.14 0.82 -0.75 4.63 4.78 3dkdA1 ASP 109 HB2 -0.08 0.10 -0.09 -0.04 2.71 2.60 3dkdA1 ASP 109 HB3 -0.12 0.13 0.08 -0.04 2.70 2.75 3dkdA1 ILE 110 H -0.08 0.12 0.13 -0.55 8.25 7.87 3dkdA1 ILE 110 HA -0.08 0.41 0.58 -0.75 4.18 4.35 3dkdA1 ILE 110 HB -0.07 -0.02 0.11 -0.04 1.89 1.86 3dkdA1 ILE 110 HG12 -0.16 -0.03 -0.09 -0.04 1.49 1.18 3dkdA1 ILE 110 HG13 -0.08 0.18 -0.07 -0.04 1.21 1.19 3dkdA1 ILE 110 HG23 -0.12 -0.01 -0.02 -0.04 0.93 0.74 3dkdA1 ILE 110 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.71 3dkdA1 GLY 111 H -0.16 -0.06 -0.17 -0.55 8.43 7.49 3dkdA1 GLY 111 HA2 -0.20 0.17 0.54 -0.51 4.01 4.00 3dkdA1 GLY 111 HA3 -0.24 -0.02 0.21 -0.51 4.01 3.46 3dkdA1 GLU 112 H -0.29 0.03 -0.06 -0.55 8.60 7.74 3dkdA1 GLU 112 HA -0.60 0.06 0.67 -0.75 4.29 3.67 3dkdA1 GLU 112 HB2 -0.22 0.01 0.19 -0.04 2.09 2.03 3dkdA1 GLU 112 HB3 -0.22 -0.00 0.07 -0.04 1.99 1.80 3dkdA1 GLU 112 HG2 -1.54 0.04 -0.05 -0.04 2.34 0.76 3dkdA1 GLU 112 HG3 -0.54 -0.09 -0.00 -0.04 2.34 1.66 3dkdA1 ASN 113 H 0.02 0.22 0.02 -0.55 8.53 8.24 3dkdA1 ASN 113 HA -0.01 0.17 0.78 -0.75 4.76 4.95 3dkdA1 ASN 113 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 3dkdA1 ASN 113 HB3 -0.04 0.20 -0.34 -0.04 2.79 2.56 3dkdA1 ASN 113 HD21 -0.00 -0.13 0.05 -0.04 7.03 6.90 3dkdA1 ASN 113 HD22 -0.05 0.37 0.03 -0.04 7.74 8.05 3dkdA1 LEU 114 H 0.12 -0.02 -0.08 -0.55 8.37 7.84 3dkdA1 LEU 114 HA 0.11 -0.15 0.32 -0.75 4.35 3.87 3dkdA1 LEU 114 HB2 0.03 0.24 -0.31 -0.04 1.64 1.56 3dkdA1 LEU 114 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.51 3dkdA1 LEU 114 HG 0.03 -0.05 -0.34 -0.04 1.64 1.24 3dkdA1 LEU 114 HD13 0.01 0.07 -0.30 -0.04 0.93 0.66 3dkdA1 LEU 114 HD23 0.04 -0.03 -0.20 -0.04 0.89 0.66 3dkdA1 ILE 115 H 0.07 0.62 -0.00 -0.55 8.25 8.39 3dkdA1 ILE 115 HA 0.06 0.29 1.14 -0.75 4.18 4.92 3dkdA1 ILE 115 HB 0.02 -0.03 -0.18 -0.04 1.89 1.66 3dkdA1 ILE 115 HG12 -0.00 -0.06 -0.40 -0.04 1.49 0.99 3dkdA1 ILE 115 HG13 0.03 0.10 0.05 -0.04 1.21 1.34 3dkdA1 ILE 115 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 3dkdA1 ILE 115 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 3dkdA1 HIS 116 H 0.11 0.54 0.38 -0.55 8.41 8.90 3dkdA1 HIS 116 HA 0.08 0.19 0.81 -0.75 4.63 4.96 3dkdA1 HIS 116 HB2 0.14 0.03 0.05 -0.04 3.26 3.44 3dkdA1 HIS 116 HB3 -0.06 -0.09 0.15 -0.04 3.20 3.16 3dkdA1 HIS 116 HD2 0.02 -0.01 -0.36 -0.04 6.97 6.58 3dkdA1 HIS 116 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.63 3dkdA1 ALA 117 H -0.48 0.30 0.13 -0.55 8.40 7.81 3dkdA1 ALA 117 HA -0.14 0.26 0.66 -0.75 4.34 4.36 3dkdA1 ALA 117 HB3 -0.12 0.02 -0.07 -0.04 1.41 1.19 3dkdA1 SER 118 H -0.04 0.27 0.19 -0.55 8.46 8.33 3dkdA1 SER 118 HA 0.03 0.05 0.46 -0.75 4.49 4.27 3dkdA1 SER 118 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 3dkdA1 SER 118 HB3 0.06 -0.09 0.01 -0.04 3.93 3.88 3dkdA1 ASP 119 H 0.03 0.06 0.20 -0.55 8.40 8.13 3dkdA1 ASP 119 HA -0.02 0.29 0.71 -0.75 4.63 4.87 3dkdA1 ASP 119 HB2 0.02 0.02 0.14 -0.04 2.71 2.84 3dkdA1 ASP 119 HB3 0.02 0.11 0.07 -0.04 2.70 2.85 3dkdA1 SER 120 H 0.02 0.11 0.04 -0.55 8.46 8.09 3dkdA1 SER 120 HA 0.01 0.21 0.57 -0.75 4.49 4.53 3dkdA1 SER 120 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 3dkdA1 SER 120 HB3 0.02 0.24 -0.14 -0.04 3.93 4.01 3dkdA1 GLU 121 H 0.02 0.25 0.16 -0.55 8.60 8.48 3dkdA1 GLU 121 HA 0.03 0.13 0.54 -0.75 4.29 4.24 3dkdA1 GLU 121 HB2 0.02 -0.02 0.17 -0.04 2.09 2.22 3dkdA1 GLU 121 HB3 0.02 0.10 0.05 -0.04 1.99 2.11 3dkdA1 GLU 121 HG2 0.02 0.00 0.10 -0.04 2.34 2.42 3dkdA1 GLU 121 HG3 0.02 -0.02 0.11 -0.04 2.34 2.41 3dkdA1 ASP 122 H 0.02 0.09 -0.07 -0.55 8.40 7.90 3dkdA1 ASP 122 HA 0.03 0.14 0.44 -0.75 4.63 4.48 3dkdA1 ASP 122 HB2 0.02 -0.07 0.09 -0.04 2.71 2.71 3dkdA1 ASP 122 HB3 0.02 0.09 0.01 -0.04 2.70 2.77 3dkdA1 SER 123 H 0.03 0.02 -0.18 -0.55 8.46 7.79 3dkdA1 SER 123 HA 0.04 0.14 0.50 -0.75 4.49 4.42 3dkdA1 SER 123 HB2 0.05 0.09 0.12 -0.04 3.95 4.18 3dkdA1 SER 123 HB3 0.04 0.06 0.10 -0.04 3.93 4.08 3dkdA1 ALA 124 H 0.05 0.52 -0.12 -0.55 8.40 8.31 3dkdA1 ALA 124 HA 0.09 -0.05 0.57 -0.75 4.34 4.20 3dkdA1 ALA 124 HB3 0.04 0.05 0.21 -0.04 1.41 1.67 3dkdA1 VAL 125 H 0.05 0.45 -0.10 -0.55 8.24 8.09 3dkdA1 VAL 125 HA 0.06 0.05 0.42 -0.75 4.13 3.91 3dkdA1 VAL 125 HB 0.04 0.13 0.19 -0.04 2.12 2.44 3dkdA1 VAL 125 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 3dkdA1 VAL 125 HG23 0.04 0.03 0.09 -0.04 0.95 1.07 3dkdA1 ASP 126 H 0.06 0.34 -0.12 -0.55 8.40 8.13 3dkdA1 ASP 126 HA 0.05 0.05 0.40 -0.75 4.63 4.38 3dkdA1 ASP 126 HB2 0.04 0.02 0.18 -0.04 2.71 2.92 3dkdA1 ASP 126 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 3dkdA1 GLU 127 H 0.12 0.58 -0.09 -0.55 8.60 8.66 3dkdA1 GLU 127 HA 0.24 0.05 0.40 -0.75 4.29 4.23 3dkdA1 GLU 127 HB2 0.21 0.01 0.17 -0.04 2.09 2.45 3dkdA1 GLU 127 HB3 0.38 -0.03 -0.00 -0.04 1.99 2.29 3dkdA1 GLU 127 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 3dkdA1 GLU 127 HG3 0.06 0.01 0.10 -0.04 2.34 2.47 3dkdA1 ILE 128 H 0.18 0.65 -0.09 -0.55 8.25 8.44 3dkdA1 ILE 128 HA 0.39 -0.01 0.38 -0.75 4.18 4.19 3dkdA1 ILE 128 HB 0.12 0.10 0.09 -0.04 1.89 2.16 3dkdA1 ILE 128 HG12 0.10 -0.04 -0.11 -0.04 1.49 1.40 3dkdA1 ILE 128 HG13 0.14 -0.01 -0.02 -0.04 1.21 1.27 3dkdA1 ILE 128 HG23 0.10 0.00 -0.16 -0.04 0.93 0.84 3dkdA1 ILE 128 HD13 0.04 -0.03 -0.28 -0.04 0.88 0.57 3dkdA1 SER 129 H 0.14 0.43 -0.31 -0.55 8.46 8.17 3dkdA1 SER 129 HA 0.14 0.13 0.24 -0.75 4.49 4.24 3dkdA1 SER 129 HB2 0.06 -0.08 0.02 -0.04 3.95 3.91 3dkdA1 SER 129 HB3 0.08 0.01 0.06 -0.04 3.93 4.04 3dkdA1 ILE 130 H 0.12 0.28 -0.33 -0.55 8.25 7.77 3dkdA1 ILE 130 HA -0.10 0.02 0.47 -0.75 4.18 3.82 3dkdA1 ILE 130 HB 0.02 0.09 0.17 -0.04 1.89 2.13 3dkdA1 ILE 130 HG12 -0.11 -0.06 -0.03 -0.04 1.49 1.25 3dkdA1 ILE 130 HG13 -0.01 0.13 -0.00 -0.04 1.21 1.29 3dkdA1 ILE 130 HG23 -0.72 -0.02 -0.14 -0.04 0.93 0.00 3dkdA1 ILE 130 HD13 -0.01 -0.04 -0.22 -0.04 0.88 0.56 3dkdA1 TRP 131 H 0.32 0.48 -0.09 -0.55 7.97 8.14 3dkdA1 TRP 131 HA -0.12 0.04 0.35 -0.75 4.62 4.14 3dkdA1 TRP 131 HB2 0.06 0.05 -0.00 -0.04 3.23 3.30 3dkdA1 TRP 131 HB3 -0.32 -0.06 -0.02 -0.04 3.23 2.79 3dkdA1 TRP 131 HD1 0.04 0.32 0.05 -0.04 7.22 7.58 3dkdA1 TRP 131 HE1 -0.20 -0.04 -0.06 -0.04 10.20 9.86 3dkdA1 TRP 131 HE3 -0.63 0.03 -0.02 -0.04 7.59 6.92 3dkdA1 TRP 131 HZ2 -0.72 -0.01 -0.12 -0.04 7.44 6.54 3dkdA1 TRP 131 HZ3 -2.12 -0.02 -0.07 -0.04 7.13 4.88 3dkdA1 TRP 131 HH2 -0.66 0.01 -0.09 -0.04 7.19 6.40 3dkdA1 PHE 132 H 0.33 0.39 -0.40 -0.55 8.34 8.10 3dkdA1 PHE 132 HA 0.18 0.12 0.72 -0.75 4.62 4.88 3dkdA1 PHE 132 HB2 0.13 0.11 0.12 -0.04 3.15 3.47 3dkdA1 PHE 132 HB3 0.10 -0.04 0.08 -0.04 3.06 3.16 3dkdA1 PHE 132 HD2 0.16 0.04 -0.10 -0.04 7.28 7.34 3dkdA1 PHE 132 HE2 0.09 -0.05 -0.34 -0.04 7.38 7.03 3dkdA1 PHE 132 HZ 0.09 0.19 -0.34 -0.04 7.32 7.21 3dkdA1 PRO 133 HA 0.09 0.16 0.15 -0.51 4.44 4.33 3dkdA1 PRO 133 HB2 0.04 -0.07 0.06 -0.04 2.28 2.28 3dkdA1 PRO 133 HB3 0.03 0.11 0.08 -0.04 2.02 2.19 3dkdA1 PRO 133 HG2 0.06 -0.04 -0.01 -0.04 2.03 2.00 3dkdA1 PRO 133 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 3dkdA1 PRO 133 HD2 0.10 0.09 -0.13 -0.04 3.68 3.70 3dkdA1 PRO 133 HD3 0.06 0.32 -0.33 -0.04 3.65 3.66