============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 77.721 26.270 69.866 -99.200 -91.000 PHE 11 1.000 69.488 17.705 61.782 -99.200 -91.000 TYR 15 0.840 65.525 14.482 59.991 -99.200 -91.000 TYR 26 0.840 68.809 1.696 50.144 -99.200 -91.000 PHE 38 1.000 67.103 18.756 56.653 -99.200 -91.000 PHE 43 1.000 72.343 18.583 56.840 -99.200 -91.000 HIS 47 0.900 79.969 8.736 50.574 -99.200 -91.000 TYR 51 0.840 76.890 4.085 53.566 -99.200 -91.000 HIS 55 0.900 78.753 1.527 59.219 -99.200 -91.000 TYR 81 0.840 71.249 0.042 58.800 -99.200 -91.000 PHE 83 1.000 63.338 1.059 65.437 -99.200 -91.000 TYR 86 0.840 60.363 1.455 69.030 -99.200 -91.000 TYR 92 0.840 70.716 8.721 70.242 -99.200 -91.000 PHE 115 1.000 72.390 39.339 64.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dpdA1 SER 8 HA 0.02 0.02 0.14 -0.75 4.49 3.92 2dpdA1 SER 8 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 2dpdA1 SER 8 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 2dpdA1 THR 9 H 0.02 0.24 0.08 -0.55 8.28 8.08 2dpdA1 THR 9 HA 0.03 0.03 0.32 -0.75 4.39 4.02 2dpdA1 THR 9 HB 0.02 0.01 0.13 -0.04 4.32 4.44 2dpdA1 THR 9 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 2dpdA1 GLY 10 H 0.05 0.08 -1.05 -0.55 8.43 6.97 2dpdA1 GLY 10 HA2 0.05 -0.01 0.19 -0.51 4.01 3.72 2dpdA1 GLY 10 HA3 0.05 0.01 0.25 -0.51 4.01 3.80 2dpdA1 PHE 11 H 0.18 0.18 -0.18 -0.55 8.34 7.97 2dpdA1 PHE 11 HA -0.00 0.14 0.45 -0.75 4.62 4.45 2dpdA1 PHE 11 HB2 -0.01 0.05 0.02 -0.04 3.15 3.18 2dpdA1 PHE 11 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 2dpdA1 PHE 11 HD2 -0.01 0.06 0.04 -0.04 7.28 7.32 2dpdA1 PHE 11 HE2 -0.01 0.01 0.00 -0.04 7.38 7.33 2dpdA1 PHE 11 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 2dpdA1 LEU 12 H -0.15 0.08 0.10 -0.55 8.37 7.85 2dpdA1 LEU 12 HA -0.28 0.15 0.43 -0.75 4.35 3.89 2dpdA1 LEU 12 HB2 -0.23 -0.02 0.04 -0.04 1.64 1.38 2dpdA1 LEU 12 HB3 -0.22 0.02 0.03 -0.04 1.64 1.43 2dpdA1 LEU 12 HG -1.62 -0.03 -0.01 -0.04 1.64 -0.07 2dpdA1 LEU 12 HD13 -0.25 0.00 0.00 -0.04 0.93 0.64 2dpdA1 LEU 12 HD23 -0.31 0.01 0.05 -0.04 0.89 0.60 2dpdA1 VAL 13 H -0.09 0.11 0.12 -0.55 8.24 7.83 2dpdA1 VAL 13 HA 0.00 -0.00 0.27 -0.75 4.13 3.64 2dpdA1 VAL 13 HB -0.01 0.05 0.01 -0.04 2.12 2.14 2dpdA1 VAL 13 HG13 0.04 0.01 -0.00 -0.04 0.97 0.97 2dpdA1 VAL 13 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 2dpdA1 LYS 14 H 0.04 0.05 0.16 -0.55 8.42 8.11 2dpdA1 LYS 14 HA 0.02 0.19 0.46 -0.75 4.32 4.23 2dpdA1 LYS 14 HB2 0.06 -0.14 0.09 -0.04 1.87 1.83 2dpdA1 LYS 14 HB3 0.04 -0.10 0.16 -0.04 1.79 1.85 2dpdA1 LYS 14 HG2 0.05 0.08 0.08 -0.04 1.46 1.63 2dpdA1 LYS 14 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 2dpdA1 LYS 14 HD2 0.04 0.03 0.03 -0.04 1.69 1.74 2dpdA1 LYS 14 HD3 0.03 -0.08 0.07 -0.04 1.68 1.66 2dpdA1 LYS 14 HE2 0.06 0.15 -0.07 -0.04 2.99 3.09 2dpdA1 LYS 14 HE3 0.07 0.05 -0.02 -0.04 2.99 3.04 2dpdA1 GLN 15 H -0.00 0.18 0.17 -0.55 8.47 8.27 2dpdA1 GLN 15 HA -0.08 0.20 0.48 -0.75 4.36 4.20 2dpdA1 GLN 15 HB2 -0.05 0.07 0.16 -0.04 2.15 2.29 2dpdA1 GLN 15 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2dpdA1 GLN 15 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.27 2dpdA1 GLN 15 HG3 -0.24 0.10 0.01 -0.04 2.39 2.23 2dpdA1 GLN 15 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 2dpdA1 GLN 15 HE22 -0.02 0.05 0.02 -0.04 7.69 7.69 2dpdA1 ARG 16 H 0.05 0.13 -0.01 -0.55 8.46 8.08 2dpdA1 ARG 16 HA 0.09 0.06 0.27 -0.75 4.34 4.00 2dpdA1 ARG 16 HB2 0.07 0.05 0.02 -0.04 1.90 2.00 2dpdA1 ARG 16 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 2dpdA1 ARG 16 HG2 0.05 0.08 0.04 -0.04 1.67 1.79 2dpdA1 ARG 16 HG3 0.06 -0.17 0.09 -0.04 1.67 1.61 2dpdA1 ARG 16 HD2 0.09 -0.02 -0.11 -0.04 3.22 3.14 2dpdA1 ARG 16 HD3 0.06 0.05 -0.07 -0.04 3.22 3.22 2dpdA1 ALA 17 H 0.10 0.05 -0.45 -0.55 8.40 7.56 2dpdA1 ALA 17 HA 0.17 0.05 0.36 -0.75 4.34 4.17 2dpdA1 ALA 17 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 2dpdA1 PHE 18 H 0.22 0.35 -0.28 -0.55 8.34 8.07 2dpdA1 PHE 18 HA 0.03 0.04 0.40 -0.75 4.62 4.33 2dpdA1 PHE 18 HB2 -0.06 0.09 0.08 -0.04 3.15 3.22 2dpdA1 PHE 18 HB3 -0.05 0.12 0.15 -0.04 3.06 3.24 2dpdA1 PHE 18 HD2 -0.02 -0.02 -0.16 -0.04 7.28 7.04 2dpdA1 PHE 18 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.18 2dpdA1 PHE 18 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 2dpdA1 LEU 19 H 0.25 0.48 -0.18 -0.55 8.37 8.37 2dpdA1 LEU 19 HA 0.25 0.07 0.52 -0.75 4.35 4.43 2dpdA1 LEU 19 HB2 0.11 0.01 0.11 -0.04 1.64 1.82 2dpdA1 LEU 19 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.60 2dpdA1 LEU 19 HG 0.23 0.18 -0.04 -0.04 1.64 1.98 2dpdA1 LEU 19 HD13 0.08 -0.04 -0.19 -0.04 0.93 0.75 2dpdA1 LEU 19 HD23 0.28 0.01 -0.10 -0.04 0.89 1.03 2dpdA1 LYS 20 H 0.12 0.83 0.08 -0.55 8.42 8.90 2dpdA1 LYS 20 HA 0.08 -0.07 0.24 -0.75 4.32 3.82 2dpdA1 LYS 20 HB2 0.23 0.05 0.17 -0.04 1.87 2.28 2dpdA1 LYS 20 HB3 0.35 -0.02 -0.02 -0.04 1.79 2.06 2dpdA1 LYS 20 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 2dpdA1 LYS 20 HG3 0.11 0.06 0.08 -0.04 1.46 1.67 2dpdA1 LYS 20 HD2 0.10 0.01 -0.02 -0.04 1.69 1.74 2dpdA1 LYS 20 HD3 0.03 0.00 0.05 -0.04 1.68 1.73 2dpdA1 LYS 20 HE2 0.09 -0.08 -0.11 -0.04 2.99 2.84 2dpdA1 LYS 20 HE3 0.23 -0.01 -0.14 -0.04 2.99 3.02 2dpdA1 LEU 21 H 0.01 0.65 -0.22 -0.55 8.37 8.26 2dpdA1 LEU 21 HA -0.08 -0.04 0.41 -0.75 4.35 3.89 2dpdA1 LEU 21 HB2 -0.19 0.00 0.09 -0.04 1.64 1.51 2dpdA1 LEU 21 HB3 -0.21 0.16 0.11 -0.04 1.64 1.66 2dpdA1 LEU 21 HG -0.35 -0.00 -0.25 -0.04 1.64 1.00 2dpdA1 LEU 21 HD13 -0.17 -0.02 0.04 -0.04 0.93 0.74 2dpdA1 LEU 21 HD23 -0.28 0.00 -0.05 -0.04 0.89 0.52 2dpdA1 TYR 22 H 0.09 0.43 -0.08 -0.55 8.29 8.18 2dpdA1 TYR 22 HA -0.05 -0.02 0.40 -0.75 4.56 4.14 2dpdA1 TYR 22 HB2 0.00 0.10 0.21 -0.04 3.06 3.33 2dpdA1 TYR 22 HB3 0.01 -0.08 -0.04 -0.04 2.98 2.84 2dpdA1 TYR 22 HD2 -0.21 0.13 0.04 -0.04 7.15 7.08 2dpdA1 TYR 22 HE2 -0.31 -0.00 -0.02 -0.04 6.85 6.48 2dpdA1 MET 23 H 0.09 0.50 -0.17 -0.55 8.47 8.34 2dpdA1 MET 23 HA 0.01 -0.04 0.35 -0.75 4.52 4.08 2dpdA1 MET 23 HB2 0.01 0.15 0.05 -0.04 2.15 2.33 2dpdA1 MET 23 HB3 -0.07 -0.03 -0.16 -0.04 2.03 1.73 2dpdA1 MET 23 HG2 -0.16 -0.04 -0.12 -0.04 2.63 2.27 2dpdA1 MET 23 HG3 -0.06 -0.05 -0.09 -0.04 2.56 2.33 2dpdA1 MET 23 HE3 -0.07 -0.05 -0.13 -0.04 2.10 1.81 2dpdA1 ILE 24 H 0.06 0.65 -0.11 -0.55 8.25 8.31 2dpdA1 ILE 24 HA 0.16 -0.05 0.32 -0.75 4.18 3.87 2dpdA1 ILE 24 HB 0.08 0.20 0.19 -0.04 1.89 2.32 2dpdA1 ILE 24 HG12 0.28 -0.07 -0.02 -0.04 1.49 1.64 2dpdA1 ILE 24 HG13 0.15 -0.05 -0.01 -0.04 1.21 1.27 2dpdA1 ILE 24 HG23 0.18 -0.02 -0.14 -0.04 0.93 0.91 2dpdA1 ILE 24 HD13 0.27 -0.00 -0.15 -0.04 0.88 0.96 2dpdA1 THR 25 H 0.01 0.57 -0.07 -0.55 8.28 8.24 2dpdA1 THR 25 HA 0.08 0.02 0.38 -0.75 4.39 4.12 2dpdA1 THR 25 HB -0.05 0.04 0.01 -0.04 4.32 4.28 2dpdA1 THR 25 HG23 -0.03 -0.02 0.00 -0.04 1.22 1.14 2dpdA1 MET 26 H 0.05 0.62 -0.11 -0.55 8.47 8.48 2dpdA1 MET 26 HA 0.04 0.04 0.51 -0.75 4.52 4.35 2dpdA1 MET 26 HB2 0.05 0.16 0.11 -0.04 2.15 2.43 2dpdA1 MET 26 HB3 0.01 -0.09 -0.06 -0.04 2.03 1.85 2dpdA1 MET 26 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.56 2dpdA1 MET 26 HG3 0.05 0.01 -0.04 -0.04 2.56 2.54 2dpdA1 MET 26 HE3 0.10 0.01 -0.05 -0.04 2.10 2.11 2dpdA1 THR 27 H -0.00 0.76 -0.07 -0.55 8.28 8.42 2dpdA1 THR 27 HA -0.06 0.10 0.56 -0.75 4.39 4.23 2dpdA1 THR 27 HB -0.35 0.10 0.04 -0.04 4.32 4.07 2dpdA1 THR 27 HG23 -0.63 -0.01 -0.11 -0.04 1.22 0.42 2dpdA1 GLU 28 H 0.19 0.39 -0.23 -0.55 8.60 8.41 2dpdA1 GLU 28 HA 0.32 -0.05 0.42 -0.75 4.29 4.22 2dpdA1 GLU 28 HB2 0.14 0.30 0.22 -0.04 2.09 2.71 2dpdA1 GLU 28 HB3 0.12 -0.07 0.06 -0.04 1.99 2.07 2dpdA1 GLU 28 HG2 0.29 -0.08 0.06 -0.04 2.34 2.57 2dpdA1 GLU 28 HG3 0.52 0.10 0.07 -0.04 2.34 2.99 2dpdA1 GLN 29 H 0.06 0.22 -0.52 -0.55 8.47 7.68 2dpdA1 GLN 29 HA 0.04 0.15 0.75 -0.75 4.36 4.54 2dpdA1 GLN 29 HB2 0.03 0.02 0.08 -0.04 2.15 2.23 2dpdA1 GLN 29 HB3 0.02 -0.07 0.01 -0.04 2.02 1.94 2dpdA1 GLN 29 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 2dpdA1 GLN 29 HG3 0.04 -0.02 -0.19 -0.04 2.39 2.18 2dpdA1 GLN 29 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 2dpdA1 GLN 29 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2dpdA1 GLU 30 H 0.02 0.59 0.20 -0.55 8.60 8.86 2dpdA1 GLU 30 HA 0.02 0.11 0.80 -0.75 4.29 4.47 2dpdA1 GLU 30 HB2 0.01 -0.04 -0.18 -0.04 2.09 1.85 2dpdA1 GLU 30 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 2dpdA1 GLU 30 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2dpdA1 GLU 30 HG3 0.02 -0.03 0.12 -0.04 2.34 2.41 2dpdA1 ARG 31 H 0.03 0.13 0.16 -0.55 8.46 8.23 2dpdA1 ARG 31 HA 0.03 0.30 1.00 -0.75 4.34 4.92 2dpdA1 ARG 31 HB2 0.04 0.01 0.11 -0.04 1.90 2.01 2dpdA1 ARG 31 HB3 0.07 -0.08 0.06 -0.04 1.80 1.81 2dpdA1 ARG 31 HG2 0.07 -0.12 0.09 -0.04 1.67 1.67 2dpdA1 ARG 31 HG3 0.03 0.20 0.18 -0.04 1.67 2.03 2dpdA1 ARG 31 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2dpdA1 ARG 31 HD3 0.04 -0.10 -0.05 -0.04 3.22 3.07 2dpdA1 LEU 32 H 0.07 0.29 0.16 -0.55 8.37 8.34 2dpdA1 LEU 32 HA 0.02 0.18 0.98 -0.75 4.35 4.77 2dpdA1 LEU 32 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.56 2dpdA1 LEU 32 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.50 2dpdA1 LEU 32 HG -0.01 0.10 -0.41 -0.04 1.64 1.28 2dpdA1 LEU 32 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2dpdA1 LEU 32 HD23 -0.05 0.08 -0.14 -0.04 0.89 0.74 2dpdA1 TYR 33 H -0.32 0.12 0.17 -0.55 8.29 7.71 2dpdA1 TYR 33 HA 0.29 0.28 0.59 -0.75 4.56 4.97 2dpdA1 TYR 33 HB2 0.18 -0.03 0.13 -0.04 3.06 3.30 2dpdA1 TYR 33 HB3 0.13 0.13 -0.20 -0.04 2.98 3.00 2dpdA1 TYR 33 HD2 0.08 -0.04 -0.19 -0.04 7.15 6.97 2dpdA1 TYR 33 HE2 0.04 0.07 -0.08 -0.04 6.85 6.84 2dpdA1 GLY 34 H 0.44 0.27 0.12 -0.55 8.43 8.72 2dpdA1 GLY 34 HA2 -0.11 0.09 0.22 -0.51 4.01 3.70 2dpdA1 GLY 34 HA3 0.03 0.07 0.34 -0.51 4.01 3.95 2dpdA1 LEU 35 H 0.27 0.14 -0.01 -0.55 8.37 8.23 2dpdA1 LEU 35 HA -0.06 0.05 0.31 -0.75 4.35 3.90 2dpdA1 LEU 35 HB2 0.33 -0.02 0.09 -0.04 1.64 1.99 2dpdA1 LEU 35 HB3 0.15 0.09 -0.08 -0.04 1.64 1.76 2dpdA1 LEU 35 HG 0.13 0.07 0.02 -0.04 1.64 1.82 2dpdA1 LEU 35 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 2dpdA1 LEU 35 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.96 2dpdA1 LYS 36 H -0.75 0.04 -0.34 -0.55 8.42 6.82 2dpdA1 LYS 36 HA -0.24 0.11 0.59 -0.75 4.32 4.04 2dpdA1 LYS 36 HB2 -1.21 0.01 0.08 -0.04 1.87 0.71 2dpdA1 LYS 36 HB3 -0.81 -0.06 0.18 -0.04 1.79 1.06 2dpdA1 LYS 36 HG2 -0.24 0.07 0.03 -0.04 1.46 1.28 2dpdA1 LYS 36 HG3 -0.20 0.03 -0.21 -0.04 1.46 1.04 2dpdA1 LYS 36 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.50 2dpdA1 LYS 36 HD3 -0.14 -0.03 0.03 -0.04 1.68 1.51 2dpdA1 LYS 36 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 2dpdA1 LYS 36 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2dpdA1 LEU 37 H -0.26 0.50 0.05 -0.55 8.37 8.11 2dpdA1 LEU 37 HA -0.10 0.03 0.26 -0.75 4.35 3.79 2dpdA1 LEU 37 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.52 2dpdA1 LEU 37 HB3 -0.13 0.10 0.09 -0.04 1.64 1.66 2dpdA1 LEU 37 HG -0.06 -0.02 -0.34 -0.04 1.64 1.18 2dpdA1 LEU 37 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 2dpdA1 LEU 37 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 2dpdA1 LEU 38 H -0.14 0.57 -0.18 -0.55 8.37 8.07 2dpdA1 LEU 38 HA -0.10 0.00 0.32 -0.75 4.35 3.82 2dpdA1 LEU 38 HB2 -0.14 -0.06 -0.01 -0.04 1.64 1.39 2dpdA1 LEU 38 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 2dpdA1 LEU 38 HG -0.07 0.06 -0.34 -0.04 1.64 1.25 2dpdA1 LEU 38 HD13 -0.09 0.06 -0.20 -0.04 0.93 0.65 2dpdA1 LEU 38 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.71 2dpdA1 GLU 39 H -0.09 0.49 -0.13 -0.55 8.60 8.32 2dpdA1 GLU 39 HA -0.06 0.01 0.39 -0.75 4.29 3.87 2dpdA1 GLU 39 HB2 -0.06 0.11 0.23 -0.04 2.09 2.33 2dpdA1 GLU 39 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 2dpdA1 GLU 39 HG2 -0.04 0.08 0.10 -0.04 2.34 2.45 2dpdA1 GLU 39 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 2dpdA1 VAL 40 H -0.08 0.60 -0.10 -0.55 8.24 8.11 2dpdA1 VAL 40 HA -0.06 0.02 0.46 -0.75 4.13 3.80 2dpdA1 VAL 40 HB -0.06 0.09 0.06 -0.04 2.12 2.17 2dpdA1 VAL 40 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2dpdA1 VAL 40 HG23 -0.07 0.08 -0.07 -0.04 0.95 0.85 2dpdA1 LEU 41 H -0.07 0.67 -0.09 -0.55 8.37 8.33 2dpdA1 LEU 41 HA -0.05 0.01 0.49 -0.75 4.35 4.05 2dpdA1 LEU 41 HB2 -0.08 0.11 0.14 -0.04 1.64 1.77 2dpdA1 LEU 41 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.52 2dpdA1 LEU 41 HG -0.06 0.17 -0.00 -0.04 1.64 1.71 2dpdA1 LEU 41 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2dpdA1 LEU 41 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 2dpdA1 ARG 42 H -0.08 0.68 -0.02 -0.55 8.46 8.48 2dpdA1 ARG 42 HA -0.13 0.04 0.37 -0.75 4.34 3.88 2dpdA1 ARG 42 HB2 -0.07 0.03 0.20 -0.04 1.90 2.02 2dpdA1 ARG 42 HB3 -0.06 -0.03 0.00 -0.04 1.80 1.67 2dpdA1 ARG 42 HG2 -0.15 -0.03 0.05 -0.04 1.67 1.50 2dpdA1 ARG 42 HG3 -0.11 0.06 0.01 -0.04 1.67 1.58 2dpdA1 ARG 42 HD2 -0.06 -0.08 -0.07 -0.04 3.22 2.98 2dpdA1 ARG 42 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2dpdA1 SER 43 H -0.05 0.56 -0.10 -0.55 8.46 8.31 2dpdA1 SER 43 HA -0.04 0.00 0.52 -0.75 4.49 4.22 2dpdA1 SER 43 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 2dpdA1 SER 43 HB3 -0.05 0.13 0.22 -0.04 3.93 4.19 2dpdA1 GLU 44 H -0.10 0.63 0.01 -0.55 8.60 8.60 2dpdA1 GLU 44 HA -0.17 -0.05 0.30 -0.75 4.29 3.62 2dpdA1 GLU 44 HB2 -0.18 0.26 0.22 -0.04 2.09 2.35 2dpdA1 GLU 44 HB3 -0.53 0.00 0.07 -0.04 1.99 1.50 2dpdA1 GLU 44 HG2 -0.43 -0.02 0.03 -0.04 2.34 1.88 2dpdA1 GLU 44 HG3 -0.18 -0.03 0.08 -0.04 2.34 2.17 2dpdA1 PHE 45 H 0.02 0.53 -0.40 -0.55 8.34 7.93 2dpdA1 PHE 45 HA 0.04 0.11 0.99 -0.75 4.62 5.01 2dpdA1 PHE 45 HB2 -0.09 0.30 0.14 -0.04 3.15 3.46 2dpdA1 PHE 45 HB3 0.12 -0.29 0.11 -0.04 3.06 2.96 2dpdA1 PHE 45 HD2 0.05 0.06 0.02 -0.04 7.28 7.37 2dpdA1 PHE 45 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 2dpdA1 PHE 45 HZ 0.30 -0.02 -0.04 -0.04 7.32 7.52 2dpdA1 LYS 46 H 0.03 0.51 0.03 -0.55 8.42 8.43 2dpdA1 LYS 46 HA 0.03 -0.01 0.18 -0.75 4.32 3.76 2dpdA1 LYS 46 HB2 -0.01 0.15 0.25 -0.04 1.87 2.22 2dpdA1 LYS 46 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 2dpdA1 LYS 46 HG2 0.00 0.00 -0.13 -0.04 1.46 1.30 2dpdA1 LYS 46 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2dpdA1 LYS 46 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 2dpdA1 LYS 46 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2dpdA1 LYS 46 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2dpdA1 LYS 46 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2dpdA1 GLU 47 H 0.02 0.10 -0.19 -0.55 8.60 7.99 2dpdA1 GLU 47 HA 0.02 0.04 0.53 -0.75 4.29 4.12 2dpdA1 GLU 47 HB2 0.01 -0.01 0.11 -0.04 2.09 2.17 2dpdA1 GLU 47 HB3 0.03 -0.08 0.16 -0.04 1.99 2.06 2dpdA1 GLU 47 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 2dpdA1 GLU 47 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2dpdA1 ILE 48 H 0.09 0.09 0.12 -0.55 8.25 8.01 2dpdA1 ILE 48 HA 0.07 -0.02 0.41 -0.75 4.18 3.88 2dpdA1 ILE 48 HB 0.27 0.09 0.22 -0.04 1.89 2.42 2dpdA1 ILE 48 HG12 0.16 -0.04 0.05 -0.04 1.49 1.62 2dpdA1 ILE 48 HG13 0.09 0.00 0.10 -0.04 1.21 1.36 2dpdA1 ILE 48 HG23 0.15 -0.05 -0.19 -0.04 0.93 0.80 2dpdA1 ILE 48 HD13 0.11 -0.01 0.09 -0.04 0.88 1.03 2dpdA1 GLY 49 H 0.14 0.33 -0.48 -0.55 8.43 7.87 2dpdA1 GLY 49 HA2 0.05 0.24 0.09 -0.51 4.01 3.88 2dpdA1 GLY 49 HA3 0.05 0.12 0.59 -0.51 4.01 4.26 2dpdA1 PHE 50 H 0.21 0.08 -0.12 -0.55 8.34 7.96 2dpdA1 PHE 50 HA -0.10 0.07 0.64 -0.75 4.62 4.48 2dpdA1 PHE 50 HB2 -0.25 0.03 -0.05 -0.04 3.15 2.85 2dpdA1 PHE 50 HB3 -0.27 -0.00 0.05 -0.04 3.06 2.80 2dpdA1 PHE 50 HD2 -0.87 0.02 -0.07 -0.04 7.28 6.32 2dpdA1 PHE 50 HE2 -0.27 -0.04 -0.10 -0.04 7.38 6.92 2dpdA1 PHE 50 HZ -0.16 -0.08 -0.09 -0.04 7.32 6.95 2dpdA1 LYS 51 H -0.06 0.16 -0.01 -0.55 8.42 7.96 2dpdA1 LYS 51 HA -0.33 0.21 0.80 -0.75 4.32 4.24 2dpdA1 LYS 51 HB2 -0.09 -0.04 0.05 -0.04 1.87 1.74 2dpdA1 LYS 51 HB3 -0.09 0.09 -0.11 -0.04 1.79 1.64 2dpdA1 LYS 51 HG2 -0.02 0.08 -0.03 -0.04 1.46 1.45 2dpdA1 LYS 51 HG3 -0.03 -0.08 0.08 -0.04 1.46 1.39 2dpdA1 LYS 51 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2dpdA1 LYS 51 HD3 -0.02 0.06 -0.10 -0.04 1.68 1.58 2dpdA1 LYS 51 HE2 0.01 0.18 0.02 -0.04 2.99 3.16 2dpdA1 LYS 51 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 2dpdA1 PRO 52 HA -0.07 -0.01 0.41 -0.51 4.44 4.26 2dpdA1 PRO 52 HB2 -0.11 0.01 -0.07 -0.04 2.28 2.07 2dpdA1 PRO 52 HB3 -0.17 0.00 0.01 -0.04 2.02 1.82 2dpdA1 PRO 52 HG2 -0.28 0.03 -0.02 -0.04 2.03 1.72 2dpdA1 PRO 52 HG3 -0.43 0.04 -0.08 -0.04 2.03 1.52 2dpdA1 PRO 52 HD2 -0.59 0.23 0.06 -0.04 3.68 3.34 2dpdA1 PRO 52 HD3 -2.25 0.12 -0.26 -0.04 3.65 1.22 2dpdA1 ASN 53 H -0.03 0.02 0.16 -0.55 8.53 8.14 2dpdA1 ASN 53 HA 0.00 0.31 0.78 -0.75 4.76 5.10 2dpdA1 ASN 53 HB2 0.05 -0.04 0.17 -0.04 2.88 3.02 2dpdA1 ASN 53 HB3 0.00 0.18 0.09 -0.04 2.79 3.02 2dpdA1 ASN 53 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 2dpdA1 ASN 53 HD22 -0.00 0.15 0.06 -0.04 7.74 7.90 2dpdA1 HIS 54 H 0.25 0.22 0.16 -0.55 8.41 8.50 2dpdA1 HIS 54 HA -0.16 0.14 0.30 -0.75 4.63 4.16 2dpdA1 HIS 54 HB2 -0.10 -0.00 0.03 -0.04 3.26 3.15 2dpdA1 HIS 54 HB3 -0.04 0.10 0.10 -0.04 3.20 3.32 2dpdA1 HIS 54 HD2 0.33 0.00 -0.10 -0.04 6.97 7.16 2dpdA1 HIS 54 HE1 0.05 0.08 0.04 -0.04 7.75 7.87 2dpdA1 THR 55 H -0.79 0.13 -0.02 -0.55 8.28 7.06 2dpdA1 THR 55 HA -0.08 0.09 0.30 -0.75 4.39 3.95 2dpdA1 THR 55 HB -0.21 0.08 0.07 -0.04 4.32 4.22 2dpdA1 THR 55 HG23 -0.40 -0.00 0.05 -0.04 1.22 0.82 2dpdA1 GLU 56 H -0.11 0.08 -0.39 -0.55 8.60 7.64 2dpdA1 GLU 56 HA -0.02 0.09 0.53 -0.75 4.29 4.14 2dpdA1 GLU 56 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2dpdA1 GLU 56 HB3 -0.01 0.12 0.03 -0.04 1.99 2.09 2dpdA1 GLU 56 HG2 0.04 0.04 -0.02 -0.04 2.34 2.35 2dpdA1 GLU 56 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.19 2dpdA1 VAL 57 H -0.10 0.37 -0.18 -0.55 8.24 7.77 2dpdA1 VAL 57 HA -0.07 0.00 0.37 -0.75 4.13 3.68 2dpdA1 VAL 57 HB -0.27 0.16 0.16 -0.04 2.12 2.13 2dpdA1 VAL 57 HG13 -0.24 0.00 -0.14 -0.04 0.97 0.54 2dpdA1 VAL 57 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.80 2dpdA1 TYR 58 H -0.12 0.47 -0.14 -0.55 8.29 7.95 2dpdA1 TYR 58 HA -0.23 0.00 0.35 -0.75 4.56 3.93 2dpdA1 TYR 58 HB2 -0.05 0.04 0.09 -0.04 3.06 3.10 2dpdA1 TYR 58 HB3 -0.09 0.02 0.02 -0.04 2.98 2.90 2dpdA1 TYR 58 HD2 0.05 -0.00 -0.06 -0.04 7.15 7.09 2dpdA1 TYR 58 HE2 0.19 -0.04 0.02 -0.04 6.85 6.97 2dpdA1 ARG 59 H 0.00 0.41 -0.34 -0.55 8.46 7.98 2dpdA1 ARG 59 HA 0.06 0.06 0.59 -0.75 4.34 4.30 2dpdA1 ARG 59 HB2 0.01 0.11 0.26 -0.04 1.90 2.25 2dpdA1 ARG 59 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 2dpdA1 ARG 59 HG2 0.08 -0.01 0.05 -0.04 1.67 1.74 2dpdA1 ARG 59 HG3 0.05 0.08 0.05 -0.04 1.67 1.81 2dpdA1 ARG 59 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 2dpdA1 ARG 59 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 2dpdA1 SER 60 H -0.00 0.53 0.08 -0.55 8.46 8.51 2dpdA1 SER 60 HA 0.03 -0.03 0.44 -0.75 4.49 4.18 2dpdA1 SER 60 HB2 -0.02 0.11 0.05 -0.04 3.95 4.04 2dpdA1 SER 60 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 2dpdA1 LEU 61 H -0.11 0.54 -0.34 -0.55 8.37 7.92 2dpdA1 LEU 61 HA -0.15 0.00 0.33 -0.75 4.35 3.78 2dpdA1 LEU 61 HB2 -0.17 0.11 0.11 -0.04 1.64 1.65 2dpdA1 LEU 61 HB3 -0.11 0.01 -0.09 -0.04 1.64 1.42 2dpdA1 LEU 61 HG -1.09 0.01 -0.09 -0.04 1.64 0.43 2dpdA1 LEU 61 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.53 2dpdA1 LEU 61 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 2dpdA1 HIS 62 H -0.17 0.51 -0.09 -0.55 8.41 8.11 2dpdA1 HIS 62 HA 0.12 0.01 0.34 -0.75 4.63 4.35 2dpdA1 HIS 62 HB2 0.06 0.07 0.16 -0.04 3.26 3.52 2dpdA1 HIS 62 HB3 0.06 -0.04 0.10 -0.04 3.20 3.27 2dpdA1 HIS 62 HD2 0.18 -0.04 -0.07 -0.04 6.97 6.99 2dpdA1 HIS 62 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.60 2dpdA1 GLU 63 H 0.08 0.54 -0.21 -0.55 8.60 8.46 2dpdA1 GLU 63 HA 0.05 0.04 0.60 -0.75 4.29 4.23 2dpdA1 GLU 63 HB2 0.03 0.13 0.17 -0.04 2.09 2.37 2dpdA1 GLU 63 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 2dpdA1 GLU 63 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 2dpdA1 GLU 63 HG3 0.06 0.19 -0.01 -0.04 2.34 2.54 2dpdA1 LEU 64 H 0.02 0.50 0.01 -0.55 8.37 8.36 2dpdA1 LEU 64 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 2dpdA1 LEU 64 HB2 0.01 0.21 0.12 -0.04 1.64 1.94 2dpdA1 LEU 64 HB3 0.05 -0.10 -0.00 -0.04 1.64 1.55 2dpdA1 LEU 64 HG 0.03 0.05 0.08 -0.04 1.64 1.76 2dpdA1 LEU 64 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2dpdA1 LEU 64 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 2dpdA1 LEU 65 H 0.12 0.31 -0.62 -0.55 8.37 7.63 2dpdA1 LEU 65 HA 0.12 0.18 0.68 -0.75 4.35 4.58 2dpdA1 LEU 65 HB2 0.17 0.25 0.24 -0.04 1.64 2.26 2dpdA1 LEU 65 HB3 0.11 -0.02 0.02 -0.04 1.64 1.71 2dpdA1 LEU 65 HG 0.37 0.09 -0.12 -0.04 1.64 1.93 2dpdA1 LEU 65 HD13 0.21 -0.02 -0.03 -0.04 0.93 1.04 2dpdA1 LEU 65 HD23 0.20 -0.02 -0.23 -0.04 0.89 0.81 2dpdA1 ASP 66 H 0.08 0.61 0.21 -0.55 8.40 8.75 2dpdA1 ASP 66 HA 0.03 0.02 0.41 -0.75 4.63 4.34 2dpdA1 ASP 66 HB2 0.03 0.01 0.22 -0.04 2.71 2.93 2dpdA1 ASP 66 HB3 0.02 -0.05 0.11 -0.04 2.70 2.75 2dpdA1 ASP 67 H 0.01 0.76 -0.17 -0.55 8.40 8.45 2dpdA1 ASP 67 HA -0.02 0.09 0.60 -0.75 4.63 4.55 2dpdA1 ASP 67 HB2 -0.06 -0.06 -0.04 -0.04 2.71 2.51 2dpdA1 ASP 67 HB3 -0.09 -0.03 0.06 -0.04 2.70 2.61 2dpdA1 GLY 68 H 0.04 0.67 -0.50 -0.55 8.43 8.09 2dpdA1 GLY 68 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 2dpdA1 GLY 68 HA3 0.03 0.00 0.36 -0.51 4.01 3.89 2dpdA1 ILE 69 H 0.05 0.22 -0.22 -0.55 8.25 7.75 2dpdA1 ILE 69 HA 0.11 0.08 0.79 -0.75 4.18 4.41 2dpdA1 ILE 69 HB 0.08 0.05 0.15 -0.04 1.89 2.13 2dpdA1 ILE 69 HG12 0.08 -0.03 -0.14 -0.04 1.49 1.35 2dpdA1 ILE 69 HG13 0.05 -0.03 -0.14 -0.04 1.21 1.05 2dpdA1 ILE 69 HG23 0.27 -0.02 -0.18 -0.04 0.93 0.96 2dpdA1 ILE 69 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 2dpdA1 LEU 70 H 0.12 0.57 0.12 -0.55 8.37 8.63 2dpdA1 LEU 70 HA 0.16 0.06 1.06 -0.75 4.35 4.88 2dpdA1 LEU 70 HB2 0.20 -0.03 -0.17 -0.04 1.64 1.60 2dpdA1 LEU 70 HB3 0.23 0.08 0.06 -0.04 1.64 1.97 2dpdA1 LEU 70 HG 0.11 -0.10 -0.27 -0.04 1.64 1.35 2dpdA1 LEU 70 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2dpdA1 LEU 70 HD23 -0.17 0.00 -0.30 -0.04 0.89 0.38 2dpdA1 LYS 71 H 0.10 0.65 0.29 -0.55 8.42 8.91 2dpdA1 LYS 71 HA 0.05 0.11 0.64 -0.75 4.32 4.37 2dpdA1 LYS 71 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2dpdA1 LYS 71 HB3 0.05 0.06 -0.13 -0.04 1.79 1.73 2dpdA1 LYS 71 HG2 0.05 0.05 -0.28 -0.04 1.46 1.24 2dpdA1 LYS 71 HG3 0.01 -0.00 -0.28 -0.04 1.46 1.15 2dpdA1 LYS 71 HD2 0.05 0.01 -0.08 -0.04 1.69 1.63 2dpdA1 LYS 71 HD3 0.04 0.01 -0.09 -0.04 1.68 1.59 2dpdA1 LYS 71 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dpdA1 LYS 71 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2dpdA1 GLN 72 H -0.06 0.14 0.16 -0.55 8.47 8.16 2dpdA1 GLN 72 HA -0.41 0.33 0.76 -0.75 4.36 4.29 2dpdA1 GLN 72 HB2 -0.09 -0.01 0.08 -0.04 2.15 2.08 2dpdA1 GLN 72 HB3 -0.17 -0.01 -0.04 -0.04 2.02 1.75 2dpdA1 GLN 72 HG2 -0.49 0.05 -0.08 -0.04 2.40 1.83 2dpdA1 GLN 72 HG3 -0.12 -0.04 -0.11 -0.04 2.39 2.08 2dpdA1 GLN 72 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 2dpdA1 GLN 72 HE22 0.09 -0.01 -0.05 -0.04 7.69 7.68 2dpdA1 ILE 73 H -0.18 0.55 0.30 -0.55 8.25 8.36 2dpdA1 ILE 73 HA -0.06 0.15 0.58 -0.75 4.18 4.10 2dpdA1 ILE 73 HB -0.05 -0.09 0.04 -0.04 1.89 1.75 2dpdA1 ILE 73 HG12 -0.06 -0.02 -0.48 -0.04 1.49 0.89 2dpdA1 ILE 73 HG13 -0.02 0.01 -0.14 -0.04 1.21 1.01 2dpdA1 ILE 73 HG23 -0.03 0.00 0.01 -0.04 0.93 0.87 2dpdA1 ILE 73 HD13 -0.02 0.09 -0.06 -0.04 0.88 0.85 2dpdA1 LYS 74 H -0.04 0.19 0.08 -0.55 8.42 8.09 2dpdA1 LYS 74 HA -0.06 0.12 0.45 -0.75 4.32 4.08 2dpdA1 LYS 74 HB2 -0.04 0.00 0.12 -0.04 1.87 1.92 2dpdA1 LYS 74 HB3 -0.04 0.04 0.22 -0.04 1.79 1.97 2dpdA1 LYS 74 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2dpdA1 LYS 74 HG3 -0.05 -0.05 -0.13 -0.04 1.46 1.20 2dpdA1 LYS 74 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 2dpdA1 LYS 74 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2dpdA1 LYS 74 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2dpdA1 LYS 74 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 2dpdA1 VAL 75 H -0.04 0.12 -0.31 -0.55 8.24 7.45 2dpdA1 VAL 75 HA -0.03 0.04 0.05 -0.75 4.13 3.43 2dpdA1 VAL 75 HB -0.02 -0.09 0.10 -0.04 2.12 2.06 2dpdA1 VAL 75 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.87 2dpdA1 VAL 75 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 2dpdA1 LYS 76 H -0.03 0.17 0.09 -0.55 8.42 8.10 2dpdA1 LYS 76 HA -0.05 0.38 0.94 -0.75 4.32 4.83 2dpdA1 LYS 76 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 2dpdA1 LYS 76 HB3 -0.03 -0.02 -0.10 -0.04 1.79 1.61 2dpdA1 LYS 76 HG2 -0.03 0.11 -0.23 -0.04 1.46 1.26 2dpdA1 LYS 76 HG3 -0.03 -0.06 -0.24 -0.04 1.46 1.09 2dpdA1 LYS 76 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.54 2dpdA1 LYS 76 HD3 -0.02 -0.02 -0.15 -0.04 1.68 1.45 2dpdA1 LYS 76 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2dpdA1 LYS 76 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 2dpdA1 LYS 77 H -0.08 0.27 -0.01 -0.55 8.42 8.05 2dpdA1 LYS 77 HA -0.01 0.11 0.83 -0.75 4.32 4.50 2dpdA1 LYS 77 HB2 -0.02 0.00 -0.02 -0.04 1.87 1.79 2dpdA1 LYS 77 HB3 -0.08 -0.00 0.09 -0.04 1.79 1.76 2dpdA1 LYS 77 HG2 0.04 0.00 -0.23 -0.04 1.46 1.23 2dpdA1 LYS 77 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.38 2dpdA1 LYS 77 HD2 0.22 -0.05 -0.07 -0.04 1.69 1.75 2dpdA1 LYS 77 HD3 0.13 0.02 -0.06 -0.04 1.68 1.72 2dpdA1 LYS 77 HE2 0.07 0.02 -0.02 -0.04 2.99 3.01 2dpdA1 LYS 77 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 2dpdA1 GLU 78 H -0.00 0.20 -0.01 -0.55 8.60 8.24 2dpdA1 GLU 78 HA -0.01 -0.00 0.17 -0.75 4.29 3.69 2dpdA1 GLU 78 HB2 -0.00 -0.07 0.10 -0.04 2.09 2.08 2dpdA1 GLU 78 HB3 -0.00 0.16 -0.12 -0.04 1.99 1.98 2dpdA1 GLU 78 HG2 -0.01 -0.08 -0.10 -0.04 2.34 2.11 2dpdA1 GLU 78 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2dpdA1 GLY 79 H 0.01 0.13 0.00 -0.55 8.43 8.02 2dpdA1 GLY 79 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2dpdA1 GLY 79 HA3 0.01 0.09 0.59 -0.51 4.01 4.20 2dpdA1 ALA 80 H 0.01 0.23 0.14 -0.55 8.40 8.22 2dpdA1 ALA 80 HA 0.00 0.16 0.54 -0.75 4.34 4.30 2dpdA1 ALA 80 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2dpdA1 LYS 81 H 0.00 0.28 0.08 -0.55 8.42 8.22 2dpdA1 LYS 81 HA -0.00 0.25 0.82 -0.75 4.32 4.64 2dpdA1 LYS 81 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 2dpdA1 LYS 81 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 2dpdA1 LYS 81 HG2 0.00 0.02 0.00 -0.04 1.46 1.45 2dpdA1 LYS 81 HG3 0.00 -0.05 -0.16 -0.04 1.46 1.21 2dpdA1 LYS 81 HD2 0.00 0.31 0.25 -0.04 1.69 2.21 2dpdA1 LYS 81 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 2dpdA1 LYS 81 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2dpdA1 LYS 81 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 2dpdA1 LEU 82 H -0.01 0.14 -0.02 -0.55 8.37 7.94 2dpdA1 LEU 82 HA -0.01 0.09 0.49 -0.75 4.35 4.17 2dpdA1 LEU 82 HB2 -0.01 0.07 -0.26 -0.04 1.64 1.41 2dpdA1 LEU 82 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 2dpdA1 LEU 82 HG -0.01 -0.02 -0.01 -0.04 1.64 1.55 2dpdA1 LEU 82 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2dpdA1 LEU 82 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 2dpdA1 GLN 83 H -0.03 0.22 -0.03 -0.55 8.47 8.09 2dpdA1 GLN 83 HA -0.03 0.16 0.86 -0.75 4.36 4.60 2dpdA1 GLN 83 HB2 -0.04 0.08 0.02 -0.04 2.15 2.18 2dpdA1 GLN 83 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 2dpdA1 GLN 83 HG2 -0.04 0.08 0.10 -0.04 2.40 2.50 2dpdA1 GLN 83 HG3 -0.08 -0.04 -0.12 -0.04 2.39 2.10 2dpdA1 GLN 83 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 2dpdA1 GLN 83 HE22 -0.02 0.22 0.04 -0.04 7.69 7.88 2dpdA1 GLU 84 H -0.03 0.11 0.19 -0.55 8.60 8.32 2dpdA1 GLU 84 HA -0.05 0.29 0.76 -0.75 4.29 4.53 2dpdA1 GLU 84 HB2 -0.03 -0.07 0.17 -0.04 2.09 2.12 2dpdA1 GLU 84 HB3 -0.04 -0.00 -0.02 -0.04 1.99 1.89 2dpdA1 GLU 84 HG2 -0.03 0.15 0.06 -0.04 2.34 2.47 2dpdA1 GLU 84 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.24 2dpdA1 VAL 85 H -0.08 0.75 0.16 -0.55 8.24 8.52 2dpdA1 VAL 85 HA -0.12 0.03 0.73 -0.75 4.13 4.01 2dpdA1 VAL 85 HB -0.24 -0.02 -0.13 -0.04 2.12 1.69 2dpdA1 VAL 85 HG13 -0.72 -0.04 -0.35 -0.04 0.97 -0.18 2dpdA1 VAL 85 HG23 -0.34 0.01 -0.24 -0.04 0.95 0.35 2dpdA1 VAL 86 H -0.01 0.08 0.10 -0.55 8.24 7.86 2dpdA1 VAL 86 HA -0.06 0.28 0.75 -0.75 4.13 4.34 2dpdA1 VAL 86 HB 0.10 -0.11 0.19 -0.04 2.12 2.26 2dpdA1 VAL 86 HG13 -0.16 0.03 -0.08 -0.04 0.97 0.72 2dpdA1 VAL 86 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2dpdA1 LEU 87 H -0.06 0.50 0.41 -0.55 8.37 8.69 2dpdA1 LEU 87 HA 0.21 0.16 0.68 -0.75 4.35 4.65 2dpdA1 LEU 87 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 2dpdA1 LEU 87 HB3 0.05 0.06 0.02 -0.04 1.64 1.73 2dpdA1 LEU 87 HG 0.06 -0.04 -0.26 -0.04 1.64 1.36 2dpdA1 LEU 87 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 2dpdA1 LEU 87 HD23 0.26 0.00 -0.44 -0.04 0.89 0.67 2dpdA1 TYR 88 H 0.18 0.26 0.29 -0.55 8.29 8.47 2dpdA1 TYR 88 HA 0.01 0.32 1.11 -0.75 4.56 5.24 2dpdA1 TYR 88 HB2 -0.01 0.02 0.10 -0.04 3.06 3.13 2dpdA1 TYR 88 HB3 -0.06 0.00 -0.04 -0.04 2.98 2.85 2dpdA1 TYR 88 HD2 0.06 0.05 -0.10 -0.04 7.15 7.12 2dpdA1 TYR 88 HE2 0.12 -0.05 -0.13 -0.04 6.85 6.75 2dpdA1 GLN 89 H 0.02 0.54 0.31 -0.55 8.47 8.80 2dpdA1 GLN 89 HA -0.12 0.17 0.45 -0.75 4.36 4.11 2dpdA1 GLN 89 HB2 0.02 -0.02 0.17 -0.04 2.15 2.28 2dpdA1 GLN 89 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2dpdA1 GLN 89 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.19 2dpdA1 GLN 89 HG3 0.04 0.11 -0.28 -0.04 2.39 2.22 2dpdA1 GLN 89 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 2dpdA1 GLN 89 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 2dpdA1 PHE 90 H 0.05 0.17 0.11 -0.55 8.34 8.11 2dpdA1 PHE 90 HA 0.12 0.08 0.51 -0.75 4.62 4.57 2dpdA1 PHE 90 HB2 0.05 0.02 0.09 -0.04 3.15 3.27 2dpdA1 PHE 90 HB3 0.16 -0.07 -0.16 -0.04 3.06 2.95 2dpdA1 PHE 90 HD2 0.07 0.06 -0.05 -0.04 7.28 7.32 2dpdA1 PHE 90 HE2 0.10 0.03 -0.12 -0.04 7.38 7.34 2dpdA1 PHE 90 HZ 0.20 0.17 0.00 -0.04 7.32 7.65 2dpdA1 LYS 91 H 0.26 0.79 0.40 -0.55 8.42 9.31 2dpdA1 LYS 91 HA 0.11 0.11 0.74 -0.75 4.32 4.52 2dpdA1 LYS 91 HB2 0.11 -0.09 -0.49 -0.04 1.87 1.35 2dpdA1 LYS 91 HB3 0.11 0.21 -0.21 -0.04 1.79 1.86 2dpdA1 LYS 91 HG2 0.06 -0.02 -0.10 -0.04 1.46 1.37 2dpdA1 LYS 91 HG3 0.06 -0.06 -0.03 -0.04 1.46 1.39 2dpdA1 LYS 91 HD2 0.07 0.15 -0.15 -0.04 1.69 1.72 2dpdA1 LYS 91 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 2dpdA1 LYS 91 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.92 2dpdA1 LYS 91 HE3 0.04 -0.01 0.02 -0.04 2.99 2.99 2dpdA1 ASP 92 H 0.17 0.48 0.23 -0.55 8.40 8.73 2dpdA1 ASP 92 HA 0.09 0.14 0.98 -0.75 4.63 5.08 2dpdA1 ASP 92 HB2 0.06 0.13 0.07 -0.04 2.71 2.93 2dpdA1 ASP 92 HB3 0.06 0.12 0.33 -0.04 2.70 3.17 2dpdA1 TYR 93 H 0.14 0.30 0.04 -0.55 8.29 8.22 2dpdA1 TYR 93 HA -0.30 0.10 0.49 -0.75 4.56 4.08 2dpdA1 TYR 93 HB2 -0.31 0.07 0.05 -0.04 3.06 2.82 2dpdA1 TYR 93 HB3 -0.16 0.03 0.07 -0.04 2.98 2.88 2dpdA1 TYR 93 HD2 -1.28 -0.00 -0.03 -0.04 7.15 5.80 2dpdA1 TYR 93 HE2 -0.33 0.04 -0.00 -0.04 6.85 6.52 2dpdA1 GLU 94 H -0.01 0.12 -0.08 -0.55 8.60 8.09 2dpdA1 GLU 94 HA -0.20 0.13 0.66 -0.75 4.29 4.12 2dpdA1 GLU 94 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.09 2dpdA1 GLU 94 HB3 -0.05 0.05 0.01 -0.04 1.99 1.96 2dpdA1 GLU 94 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2dpdA1 GLU 94 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2dpdA1 ALA 95 H -0.03 0.10 -0.16 -0.55 8.40 7.77 2dpdA1 ALA 95 HA -0.02 0.03 0.41 -0.75 4.34 4.01 2dpdA1 ALA 95 HB3 0.01 0.10 0.11 -0.04 1.41 1.60 2dpdA1 ALA 96 H -0.09 0.29 -0.29 -0.55 8.40 7.76 2dpdA1 ALA 96 HA 0.09 0.01 0.46 -0.75 4.34 4.15 2dpdA1 ALA 96 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 2dpdA1 LYS 97 H -0.51 0.62 0.04 -0.55 8.42 8.02 2dpdA1 LYS 97 HA -0.24 -0.01 0.38 -0.75 4.32 3.70 2dpdA1 LYS 97 HB2 -0.37 0.10 0.30 -0.04 1.87 1.86 2dpdA1 LYS 97 HB3 -0.18 -0.02 -0.01 -0.04 1.79 1.54 2dpdA1 LYS 97 HG2 -0.18 -0.02 0.05 -0.04 1.46 1.28 2dpdA1 LYS 97 HG3 -0.43 -0.02 0.09 -0.04 1.46 1.06 2dpdA1 LYS 97 HD2 -0.13 -0.00 0.02 -0.04 1.69 1.53 2dpdA1 LYS 97 HD3 -0.95 0.10 0.02 -0.04 1.68 0.80 2dpdA1 LYS 97 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2dpdA1 LYS 97 HE3 -0.16 -0.01 0.05 -0.04 2.99 2.83 2dpdA1 LEU 98 H -0.09 0.53 -0.39 -0.55 8.37 7.88 2dpdA1 LEU 98 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2dpdA1 LEU 98 HB2 -0.03 0.17 0.12 -0.04 1.64 1.86 2dpdA1 LEU 98 HB3 0.02 0.03 0.06 -0.04 1.64 1.72 2dpdA1 LEU 98 HG 0.00 -0.03 0.00 -0.04 1.64 1.57 2dpdA1 LEU 98 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2dpdA1 LEU 98 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2dpdA1 TYR 99 H 0.11 0.57 0.04 -0.55 8.29 8.45 2dpdA1 TYR 99 HA -0.02 -0.03 0.46 -0.75 4.56 4.21 2dpdA1 TYR 99 HB2 -0.01 0.07 0.16 -0.04 3.06 3.24 2dpdA1 TYR 99 HB3 -0.01 0.10 0.14 -0.04 2.98 3.17 2dpdA1 TYR 99 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 2dpdA1 TYR 99 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2dpdA1 LYS 100 H -0.01 0.71 -0.19 -0.55 8.42 8.37 2dpdA1 LYS 100 HA -0.19 -0.02 0.46 -0.75 4.32 3.82 2dpdA1 LYS 100 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 2dpdA1 LYS 100 HB3 -0.08 0.14 0.09 -0.04 1.79 1.89 2dpdA1 LYS 100 HG2 -0.08 0.01 -0.09 -0.04 1.46 1.26 2dpdA1 LYS 100 HG3 -0.11 -0.06 0.05 -0.04 1.46 1.30 2dpdA1 LYS 100 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2dpdA1 LYS 100 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 2dpdA1 LYS 100 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.80 2dpdA1 LYS 100 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2dpdA1 LYS 101 H -0.07 0.49 -0.22 -0.55 8.42 8.07 2dpdA1 LYS 101 HA -0.07 0.01 0.48 -0.75 4.32 3.99 2dpdA1 LYS 101 HB2 -0.04 0.18 0.23 -0.04 1.87 2.20 2dpdA1 LYS 101 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.70 2dpdA1 LYS 101 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.34 2dpdA1 LYS 101 HG3 -0.07 0.28 0.14 -0.04 1.46 1.77 2dpdA1 LYS 101 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 2dpdA1 LYS 101 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 2dpdA1 LYS 101 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 2dpdA1 LYS 101 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 2dpdA1 GLN 102 H -0.05 0.53 0.03 -0.55 8.47 8.44 2dpdA1 GLN 102 HA -0.03 0.02 0.55 -0.75 4.36 4.14 2dpdA1 GLN 102 HB2 -0.06 0.13 0.16 -0.04 2.15 2.34 2dpdA1 GLN 102 HB3 0.01 -0.05 0.05 -0.04 2.02 1.98 2dpdA1 GLN 102 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 2dpdA1 GLN 102 HG3 0.03 0.28 0.08 -0.04 2.39 2.75 2dpdA1 GLN 102 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 2dpdA1 GLN 102 HE22 0.07 0.01 -0.12 -0.04 7.69 7.61 2dpdA1 LEU 103 H -0.25 0.55 -0.27 -0.55 8.37 7.85 2dpdA1 LEU 103 HA -0.15 -0.06 0.39 -0.75 4.35 3.77 2dpdA1 LEU 103 HB2 -0.30 0.19 0.15 -0.04 1.64 1.64 2dpdA1 LEU 103 HB3 -0.22 -0.06 0.04 -0.04 1.64 1.36 2dpdA1 LEU 103 HG -0.77 0.06 0.04 -0.04 1.64 0.93 2dpdA1 LEU 103 HD13 -0.73 -0.01 -0.05 -0.04 0.93 0.10 2dpdA1 LEU 103 HD23 -0.17 -0.03 -0.05 -0.04 0.89 0.60 2dpdA1 LYS 104 H -0.12 0.43 -0.20 -0.55 8.42 7.97 2dpdA1 LYS 104 HA -0.08 0.02 0.62 -0.75 4.32 4.12 2dpdA1 LYS 104 HB2 -0.08 0.02 0.14 -0.04 1.87 1.91 2dpdA1 LYS 104 HB3 -0.07 0.20 0.22 -0.04 1.79 2.10 2dpdA1 LYS 104 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.36 2dpdA1 LYS 104 HG3 -0.05 -0.03 -0.25 -0.04 1.46 1.10 2dpdA1 LYS 104 HD2 -0.05 -0.06 0.07 -0.04 1.69 1.61 2dpdA1 LYS 104 HD3 -0.06 0.02 0.03 -0.04 1.68 1.62 2dpdA1 LYS 104 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 2dpdA1 LYS 104 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2dpdA1 VAL 105 H -0.06 0.52 -0.08 -0.55 8.24 8.07 2dpdA1 VAL 105 HA -0.03 -0.00 0.39 -0.75 4.13 3.73 2dpdA1 VAL 105 HB -0.04 0.18 0.28 -0.04 2.12 2.51 2dpdA1 VAL 105 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.79 2dpdA1 VAL 105 HG23 -0.03 0.00 0.06 -0.04 0.95 0.95 2dpdA1 GLU 106 H -0.05 0.59 -0.06 -0.55 8.60 8.52 2dpdA1 GLU 106 HA -0.03 0.03 0.40 -0.75 4.29 3.94 2dpdA1 GLU 106 HB2 -0.06 0.09 0.19 -0.04 2.09 2.26 2dpdA1 GLU 106 HB3 -0.03 -0.09 -0.03 -0.04 1.99 1.81 2dpdA1 GLU 106 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 2dpdA1 GLU 106 HG3 -0.04 -0.04 -0.08 -0.04 2.34 2.14 2dpdA1 LEU 107 H -0.05 0.67 -0.08 -0.55 8.37 8.36 2dpdA1 LEU 107 HA -0.01 -0.07 0.44 -0.75 4.35 3.95 2dpdA1 LEU 107 HB2 -0.05 0.15 0.23 -0.04 1.64 1.93 2dpdA1 LEU 107 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2dpdA1 LEU 107 HG -0.07 0.25 0.13 -0.04 1.64 1.90 2dpdA1 LEU 107 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.78 2dpdA1 LEU 107 HD23 0.06 -0.05 0.01 -0.04 0.89 0.87 2dpdA1 ASP 108 H -0.04 0.63 -0.24 -0.55 8.40 8.21 2dpdA1 ASP 108 HA -0.02 -0.02 0.38 -0.75 4.63 4.21 2dpdA1 ASP 108 HB2 -0.03 0.13 0.21 -0.04 2.71 2.98 2dpdA1 ASP 108 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 2dpdA1 ARG 109 H -0.03 0.59 0.03 -0.55 8.46 8.49 2dpdA1 ARG 109 HA -0.03 -0.01 0.52 -0.75 4.34 4.07 2dpdA1 ARG 109 HB2 -0.04 0.13 0.22 -0.04 1.90 2.17 2dpdA1 ARG 109 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 2dpdA1 ARG 109 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.64 2dpdA1 ARG 109 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 2dpdA1 ARG 109 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 2dpdA1 ARG 109 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 2dpdA1 SER 110 H -0.05 0.61 -0.13 -0.55 8.46 8.35 2dpdA1 SER 110 HA -0.14 -0.02 0.32 -0.75 4.49 3.90 2dpdA1 SER 110 HB2 -0.04 0.12 0.26 -0.04 3.95 4.25 2dpdA1 SER 110 HB3 -0.07 -0.02 0.05 -0.04 3.93 3.85 2dpdA1 LYS 111 H -0.03 0.75 0.01 -0.55 8.42 8.59 2dpdA1 LYS 111 HA -0.02 -0.04 0.51 -0.75 4.32 4.01 2dpdA1 LYS 111 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2dpdA1 LYS 111 HB3 -0.02 0.18 0.19 -0.04 1.79 2.10 2dpdA1 LYS 111 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 2dpdA1 LYS 111 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.40 2dpdA1 LYS 111 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 2dpdA1 LYS 111 HD3 -0.01 0.02 0.01 -0.04 1.68 1.67 2dpdA1 LYS 111 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dpdA1 LYS 111 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2dpdA1 LYS 112 H -0.03 0.53 -0.13 -0.55 8.42 8.24 2dpdA1 LYS 112 HA -0.02 -0.05 0.24 -0.75 4.32 3.74 2dpdA1 LYS 112 HB2 -0.02 0.13 0.27 -0.04 1.87 2.20 2dpdA1 LYS 112 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.82 2dpdA1 LYS 112 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2dpdA1 LYS 112 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2dpdA1 LYS 112 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2dpdA1 LYS 112 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2dpdA1 LYS 112 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.96 2dpdA1 LYS 112 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2dpdA1 LEU 113 H -0.06 0.70 -0.02 -0.55 8.37 8.45 2dpdA1 LEU 113 HA -0.03 -0.03 0.39 -0.75 4.35 3.93 2dpdA1 LEU 113 HB2 -0.16 0.14 0.17 -0.04 1.64 1.75 2dpdA1 LEU 113 HB3 -0.14 -0.08 -0.01 -0.04 1.64 1.38 2dpdA1 LEU 113 HG -0.08 0.06 0.04 -0.04 1.64 1.62 2dpdA1 LEU 113 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 2dpdA1 LEU 113 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 2dpdA1 ILE 114 H -0.06 0.60 -0.04 -0.55 8.25 8.19 2dpdA1 ILE 114 HA -0.01 -0.05 0.32 -0.75 4.18 3.69 2dpdA1 ILE 114 HB -0.03 0.17 0.26 -0.04 1.89 2.25 2dpdA1 ILE 114 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.41 2dpdA1 ILE 114 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.14 2dpdA1 ILE 114 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2dpdA1 ILE 114 HD13 -0.12 0.03 0.04 -0.04 0.88 0.78 2dpdA1 GLU 115 H -0.01 0.74 -0.07 -0.55 8.60 8.72 2dpdA1 GLU 115 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 2dpdA1 GLU 115 HB2 -0.00 0.11 0.05 -0.04 2.09 2.21 2dpdA1 GLU 115 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 2dpdA1 GLU 115 HG2 0.01 -0.03 0.01 -0.04 2.34 2.30 2dpdA1 GLU 115 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2dpdA1 LYS 116 H 0.00 0.61 -0.16 -0.55 8.42 8.32 2dpdA1 LYS 116 HA 0.01 0.04 0.63 -0.75 4.32 4.24 2dpdA1 LYS 116 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2dpdA1 LYS 116 HB3 0.00 0.07 0.19 -0.04 1.79 2.02 2dpdA1 LYS 116 HG2 0.00 -0.03 -0.14 -0.04 1.46 1.25 2dpdA1 LYS 116 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 2dpdA1 LYS 116 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2dpdA1 LYS 116 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2dpdA1 LYS 116 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2dpdA1 LYS 116 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dpdA1 ALA 117 H 0.02 0.79 0.13 -0.55 8.40 8.80 2dpdA1 ALA 117 HA 0.01 -0.02 0.52 -0.75 4.34 4.09 2dpdA1 ALA 117 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 2dpdA1 LEU 118 H 0.06 0.75 -0.03 -0.55 8.37 8.61 2dpdA1 LEU 118 HA 0.28 -0.02 0.35 -0.75 4.35 4.20 2dpdA1 LEU 118 HB2 0.07 0.31 0.13 -0.04 1.64 2.11 2dpdA1 LEU 118 HB3 0.07 0.04 -0.06 -0.04 1.64 1.65 2dpdA1 LEU 118 HG 0.05 -0.03 -0.00 -0.04 1.64 1.62 2dpdA1 LEU 118 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 2dpdA1 LEU 118 HD23 0.21 -0.02 0.04 -0.04 0.89 1.08 2dpdA1 SER 119 H 0.04 0.23 -0.77 -0.55 8.46 7.41 2dpdA1 SER 119 HA 0.05 0.07 0.61 -0.75 4.49 4.47 2dpdA1 SER 119 HB2 0.02 0.08 0.13 -0.04 3.95 4.15 2dpdA1 SER 119 HB3 0.01 0.09 0.23 -0.04 3.93 4.22 2dpdA1 ASP 120 H -0.01 0.50 0.12 -0.55 8.40 8.47 2dpdA1 ASP 120 HA -0.02 0.04 0.49 -0.75 4.63 4.39 2dpdA1 ASP 120 HB2 -0.05 -0.01 0.16 -0.04 2.71 2.77 2dpdA1 ASP 120 HB3 -0.04 -0.05 0.05 -0.04 2.70 2.63 2dpdA1 ASN 121 H -0.14 0.48 -0.00 -0.55 8.53 8.32 2dpdA1 ASN 121 HA -0.25 0.06 0.33 -0.75 4.76 4.14 2dpdA1 ASN 121 HB2 -0.62 0.11 0.06 -0.04 2.88 2.39 2dpdA1 ASN 121 HB3 -0.79 -0.05 0.03 -0.04 2.79 1.94 2dpdA1 ASN 121 HD21 -0.11 -0.04 0.01 -0.04 7.03 6.85 2dpdA1 ASN 121 HD22 -0.22 -0.01 0.02 -0.04 7.74 7.49 2dpdA1 PHE 122 H -0.05 0.22 -0.45 -0.55 8.34 7.51 2dpdA1 PHE 122 HA 0.00 0.25 0.91 -0.75 4.62 5.02 2dpdA1 PHE 122 HB2 0.00 0.18 0.09 -0.04 3.15 3.38 2dpdA1 PHE 122 HB3 0.00 -0.05 0.06 -0.04 3.06 3.03 2dpdA1 PHE 122 HD2 0.00 0.07 -0.02 -0.04 7.28 7.29 2dpdA1 PHE 122 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.25 2dpdA1 PHE 122 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.19