============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 6 0.840 30.861 17.512 -0.656 -99.200 -91.000 HIS 13 0.900 25.116 21.425 1.711 -99.200 -91.000 PHE 24 1.000 25.191 23.888 7.974 -99.200 -91.000 HIS 30 0.900 17.038 17.782 -1.892 -99.200 -91.000 TYR 43 0.840 17.692 25.153 -7.187 -99.200 -91.000 TYR 50 0.840 24.325 33.617 -10.597 -99.200 -91.000 TYR 63 0.840 17.078 21.387 5.842 -99.200 -91.000 PHE 70 1.000 30.718 27.755 -2.001 -99.200 -91.000 HIS 84 0.900 32.394 14.215 -4.560 -99.200 -91.000 TRP 89 1.040 27.481 11.012 -0.986 -99.200 -91.000 TRP6 89 1.020 27.548 13.327 -1.459 -99.200 -91.000 PHE 98 1.000 24.544 13.205 -14.010 -99.200 -91.000 PHE 101 1.000 25.296 19.029 -13.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dt1A1 ASP 3 HA -0.02 0.03 0.17 -0.75 4.63 4.05 1dt1A1 ASP 3 HB2 -0.02 -0.10 0.12 -0.04 2.71 2.68 1dt1A1 ASP 3 HB3 -0.01 0.10 0.07 -0.04 2.70 2.82 1dt1A1 GLY 4 H -0.02 0.18 0.09 -0.55 8.43 8.14 1dt1A1 GLY 4 HA2 -0.05 0.03 0.09 -0.51 4.01 3.57 1dt1A1 GLY 4 HA3 -0.02 0.22 0.20 -0.51 4.01 3.90 1dt1A1 ALA 5 H -0.13 0.10 -0.15 -0.55 8.40 7.67 1dt1A1 ALA 5 HA -1.11 0.09 0.41 -0.75 4.34 2.97 1dt1A1 ALA 5 HB3 -0.11 0.03 0.04 -0.04 1.41 1.32 1dt1A1 LYS 6 H -0.09 0.17 -0.38 -0.55 8.42 7.57 1dt1A1 LYS 6 HA -0.04 0.06 0.45 -0.75 4.32 4.04 1dt1A1 LYS 6 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 1dt1A1 LYS 6 HB3 -0.03 0.16 0.07 -0.04 1.79 1.94 1dt1A1 LYS 6 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 1dt1A1 LYS 6 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1dt1A1 LYS 6 HD2 -0.02 -0.04 -0.21 -0.04 1.69 1.38 1dt1A1 LYS 6 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1dt1A1 LYS 6 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1dt1A1 LYS 6 HE3 -0.02 0.08 -0.12 -0.04 2.99 2.89 1dt1A1 ILE 7 H -0.06 0.46 -0.09 -0.55 8.25 8.01 1dt1A1 ILE 7 HA -0.03 0.03 0.42 -0.75 4.18 3.85 1dt1A1 ILE 7 HB -0.04 0.10 0.12 -0.04 1.89 2.03 1dt1A1 ILE 7 HG12 -0.04 0.21 -0.06 -0.04 1.49 1.56 1dt1A1 ILE 7 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 1dt1A1 ILE 7 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1dt1A1 ILE 7 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1dt1A1 TYR 8 H -0.04 0.44 -0.34 -0.55 8.29 7.79 1dt1A1 TYR 8 HA -0.08 -0.00 0.21 -0.75 4.56 3.94 1dt1A1 TYR 8 HB2 -0.23 0.02 0.10 -0.04 3.06 2.90 1dt1A1 TYR 8 HB3 -0.28 0.15 0.10 -0.04 2.98 2.91 1dt1A1 TYR 8 HD2 0.11 0.03 -0.08 -0.04 7.15 7.17 1dt1A1 TYR 8 HE2 0.24 0.06 -0.09 -0.04 6.85 7.01 1dt1A1 ALA 9 H -0.03 0.46 -0.57 -0.55 8.40 7.72 1dt1A1 ALA 9 HA -0.07 -0.03 0.46 -0.75 4.34 3.95 1dt1A1 ALA 9 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1dt1A1 GLN 10 H -0.08 0.63 -0.18 -0.55 8.47 8.29 1dt1A1 GLN 10 HA -0.02 0.05 0.48 -0.75 4.36 4.12 1dt1A1 GLN 10 HB2 -0.02 0.12 0.06 -0.04 2.15 2.26 1dt1A1 GLN 10 HB3 0.19 -0.03 0.12 -0.04 2.02 2.27 1dt1A1 GLN 10 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1dt1A1 GLN 10 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 1dt1A1 GLN 10 HE21 0.03 -0.05 0.00 -0.04 6.97 6.91 1dt1A1 GLN 10 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1dt1A1 CYS 11 H -0.36 0.60 -0.51 -0.55 8.50 7.68 1dt1A1 CYS 11 HA -0.20 0.21 0.94 -0.75 4.58 4.78 1dt1A1 CYS 11 HB2 -1.09 0.09 -0.03 -0.04 2.97 1.90 1dt1A1 CYS 11 HB3 -0.17 -0.05 0.06 -0.04 2.97 2.76 1dt1A1 ALA 12 H -0.36 0.36 -0.02 -0.55 8.40 7.84 1dt1A1 ALA 12 HA -0.20 0.05 0.03 -0.75 4.34 3.46 1dt1A1 ALA 12 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.31 1dt1A1 GLY 13 H -0.15 0.21 -0.31 -0.55 8.43 7.64 1dt1A1 GLY 13 HA2 -0.08 0.04 0.33 -0.51 4.01 3.79 1dt1A1 GLY 13 HA3 -0.12 0.05 0.22 -0.51 4.01 3.65 1dt1A1 CYS 14 H -0.31 0.23 -0.41 -0.55 8.50 7.47 1dt1A1 CYS 14 HA -1.04 0.18 0.79 -0.75 4.58 3.76 1dt1A1 CYS 14 HB2 -0.65 0.03 0.13 -0.04 2.97 2.44 1dt1A1 CYS 14 HB3 -1.54 0.01 -0.03 -0.04 2.97 1.38 1dt1A1 HIS 15 H -0.23 0.50 0.15 -0.55 8.41 8.28 1dt1A1 HIS 15 HA 0.01 0.13 0.34 -0.75 4.63 4.35 1dt1A1 HIS 15 HB2 0.03 0.03 -0.00 -0.04 3.26 3.28 1dt1A1 HIS 15 HB3 0.06 -0.08 0.07 -0.04 3.20 3.20 1dt1A1 HIS 15 HD2 -0.11 0.01 0.04 -0.04 6.97 6.86 1dt1A1 HIS 15 HE1 0.03 -0.00 -0.10 -0.04 7.75 7.63 1dt1A1 GLN 16 H -0.03 0.27 -0.43 -0.55 8.47 7.73 1dt1A1 GLN 16 HA 0.03 0.30 0.32 -0.75 4.36 4.25 1dt1A1 GLN 16 HB2 0.01 -0.06 0.16 -0.04 2.15 2.22 1dt1A1 GLN 16 HB3 0.03 -0.15 0.10 -0.04 2.02 1.95 1dt1A1 GLN 16 HG2 0.06 0.09 -0.53 -0.04 2.40 1.98 1dt1A1 GLN 16 HG3 0.04 0.10 -0.15 -0.04 2.39 2.33 1dt1A1 GLN 16 HE21 0.01 0.10 -0.05 -0.04 6.97 6.99 1dt1A1 GLN 16 HE22 0.01 0.37 -0.28 -0.04 7.69 7.75 1dt1A1 GLN 17 H 0.09 0.21 0.14 -0.55 8.47 8.36 1dt1A1 GLN 17 HA 0.36 0.08 0.35 -0.75 4.36 4.39 1dt1A1 GLN 17 HB2 0.10 0.01 0.16 -0.04 2.15 2.37 1dt1A1 GLN 17 HB3 0.14 0.04 -0.02 -0.04 2.02 2.14 1dt1A1 GLN 17 HG2 0.11 0.02 0.02 -0.04 2.40 2.51 1dt1A1 GLN 17 HG3 0.21 0.01 0.07 -0.04 2.39 2.64 1dt1A1 GLN 17 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 1dt1A1 GLN 17 HE22 0.14 0.01 -0.02 -0.04 7.69 7.78 1dt1A1 ASN 18 H 0.04 0.06 -0.21 -0.55 8.53 7.86 1dt1A1 ASN 18 HA 0.19 0.24 0.74 -0.75 4.76 5.17 1dt1A1 ASN 18 HB2 -0.11 0.05 0.16 -0.04 2.88 2.93 1dt1A1 ASN 18 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1dt1A1 ASN 18 HD21 -0.04 0.07 -0.01 -0.04 7.03 7.01 1dt1A1 ASN 18 HD22 -0.04 0.03 0.01 -0.04 7.74 7.71 1dt1A1 GLY 19 H -0.10 0.48 -0.51 -0.55 8.43 7.76 1dt1A1 GLY 19 HA2 -0.36 0.19 0.30 -0.51 4.01 3.63 1dt1A1 GLY 19 HA3 -2.27 -0.05 0.36 -0.51 4.01 1.54 1dt1A1 GLN 20 H -0.25 -0.03 -0.38 -0.55 8.47 7.26 1dt1A1 GLN 20 HA -0.21 0.11 0.77 -0.75 4.36 4.28 1dt1A1 GLN 20 HB2 -0.11 -0.06 0.02 -0.04 2.15 1.95 1dt1A1 GLN 20 HB3 -0.08 0.04 0.09 -0.04 2.02 2.03 1dt1A1 GLN 20 HG2 -0.14 0.02 0.01 -0.04 2.40 2.26 1dt1A1 GLN 20 HG3 -0.31 0.10 -0.10 -0.04 2.39 2.03 1dt1A1 GLN 20 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 1dt1A1 GLN 20 HE22 -0.05 0.03 0.00 -0.04 7.69 7.64 1dt1A1 GLY 21 H -0.03 0.24 -0.12 -0.55 8.43 7.98 1dt1A1 GLY 21 HA2 0.12 0.01 0.14 -0.51 4.01 3.77 1dt1A1 GLY 21 HA3 0.09 0.14 -0.12 -0.51 4.01 3.61 1dt1A1 ILE 22 H 0.21 0.48 0.24 -0.55 8.25 8.63 1dt1A1 ILE 22 HA 0.07 0.24 0.88 -0.75 4.18 4.62 1dt1A1 ILE 22 HB 0.11 -0.14 0.14 -0.04 1.89 1.96 1dt1A1 ILE 22 HG12 0.22 0.05 -0.30 -0.04 1.49 1.42 1dt1A1 ILE 22 HG13 0.22 -0.02 -0.01 -0.04 1.21 1.36 1dt1A1 ILE 22 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.82 1dt1A1 ILE 22 HD13 0.07 0.02 0.03 -0.04 0.88 0.96 1dt1A1 PRO 23 HA 0.07 0.04 0.25 -0.51 4.44 4.30 1dt1A1 PRO 23 HB2 -0.04 0.01 0.06 -0.04 2.28 2.27 1dt1A1 PRO 23 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1dt1A1 PRO 23 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1dt1A1 PRO 23 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1dt1A1 PRO 23 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1dt1A1 PRO 23 HD3 0.03 0.24 0.15 -0.04 3.65 4.03 1dt1A1 GLY 24 H -0.41 0.15 0.05 -0.55 8.43 7.67 1dt1A1 GLY 24 HA2 -0.55 0.17 0.40 -0.51 4.01 3.52 1dt1A1 GLY 24 HA3 -0.22 0.08 0.44 -0.51 4.01 3.80 1dt1A1 ALA 25 H -0.04 0.40 -0.72 -0.55 8.40 7.49 1dt1A1 ALA 25 HA -0.23 0.15 0.88 -0.75 4.34 4.38 1dt1A1 ALA 25 HB3 -0.69 -0.02 -0.02 -0.04 1.41 0.63 1dt1A1 PHE 26 H 0.06 0.53 0.15 -0.55 8.34 8.53 1dt1A1 PHE 26 HA -0.03 0.20 0.83 -0.75 4.62 4.87 1dt1A1 PHE 26 HB2 -0.06 -0.08 0.08 -0.04 3.15 3.04 1dt1A1 PHE 26 HB3 -0.34 -0.01 -0.21 -0.04 3.06 2.46 1dt1A1 PHE 26 HD2 -0.07 0.08 -0.02 -0.04 7.28 7.23 1dt1A1 PHE 26 HE2 -0.03 0.01 -0.00 -0.04 7.38 7.32 1dt1A1 PHE 26 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1dt1A1 PRO 27 HA -0.64 0.08 0.19 -0.51 4.44 3.55 1dt1A1 PRO 27 HB2 -0.14 0.14 -0.19 -0.04 2.28 2.05 1dt1A1 PRO 27 HB3 -0.79 -0.01 -0.07 -0.04 2.02 1.11 1dt1A1 PRO 27 HG2 0.11 0.01 -0.08 -0.04 2.03 2.02 1dt1A1 PRO 27 HG3 -0.18 0.02 -0.10 -0.04 2.03 1.73 1dt1A1 PRO 27 HD2 0.17 0.06 0.08 -0.04 3.68 3.95 1dt1A1 PRO 27 HD3 -0.07 0.17 -0.02 -0.04 3.65 3.69 1dt1A1 PRO 28 HA -0.01 0.03 0.14 -0.51 4.44 4.09 1dt1A1 PRO 28 HB2 -0.04 0.11 -0.11 -0.04 2.28 2.20 1dt1A1 PRO 28 HB3 -0.04 0.24 0.07 -0.04 2.02 2.26 1dt1A1 PRO 28 HG2 -0.13 -0.07 -0.05 -0.04 2.03 1.74 1dt1A1 PRO 28 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.96 1dt1A1 PRO 28 HD2 -0.24 -0.00 0.09 -0.04 3.68 3.49 1dt1A1 PRO 28 HD3 0.04 0.16 0.04 -0.04 3.65 3.85 1dt1A1 LEU 29 H -0.15 0.54 0.30 -0.55 8.37 8.52 1dt1A1 LEU 29 HA 0.04 0.09 0.73 -0.75 4.35 4.44 1dt1A1 LEU 29 HB2 -0.15 0.00 0.20 -0.04 1.64 1.65 1dt1A1 LEU 29 HB3 0.12 -0.08 0.06 -0.04 1.64 1.70 1dt1A1 LEU 29 HG -0.19 0.10 -0.05 -0.04 1.64 1.46 1dt1A1 LEU 29 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1dt1A1 LEU 29 HD23 -0.24 0.03 -0.15 -0.04 0.89 0.49 1dt1A1 ALA 30 H -0.51 0.67 0.32 -0.55 8.40 8.33 1dt1A1 ALA 30 HA 0.14 -0.08 0.51 -0.75 4.34 4.15 1dt1A1 ALA 30 HB3 -0.58 0.04 0.06 -0.04 1.41 0.90 1dt1A1 GLY 31 H 0.09 0.07 0.19 -0.55 8.43 8.24 1dt1A1 GLY 31 HA2 0.05 0.01 0.34 -0.51 4.01 3.90 1dt1A1 GLY 31 HA3 0.03 0.16 0.41 -0.51 4.01 4.11 1dt1A1 HIS 32 H 0.11 0.49 -0.69 -0.55 8.41 7.77 1dt1A1 HIS 32 HA 0.01 0.15 0.86 -0.75 4.63 4.89 1dt1A1 HIS 32 HB2 -0.01 0.01 -0.20 -0.04 3.26 3.02 1dt1A1 HIS 32 HB3 -0.02 0.18 -0.22 -0.04 3.20 3.09 1dt1A1 HIS 32 HD2 -0.03 0.26 -0.06 -0.04 6.97 7.09 1dt1A1 HIS 32 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1dt1A1 VAL 33 H 0.03 0.51 0.15 -0.55 8.24 8.38 1dt1A1 VAL 33 HA -0.14 0.09 0.48 -0.75 4.13 3.81 1dt1A1 VAL 33 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1dt1A1 VAL 33 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1dt1A1 VAL 33 HG23 0.03 0.06 0.00 -0.04 0.95 1.00 1dt1A1 ALA 34 H -0.01 0.07 -0.32 -0.55 8.40 7.60 1dt1A1 ALA 34 HA -0.03 0.06 0.28 -0.75 4.34 3.90 1dt1A1 ALA 34 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1dt1A1 GLU 35 H 0.00 0.15 -0.47 -0.55 8.60 7.74 1dt1A1 GLU 35 HA 0.02 0.05 0.31 -0.75 4.29 3.92 1dt1A1 GLU 35 HB2 0.09 0.21 0.16 -0.04 2.09 2.51 1dt1A1 GLU 35 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 1dt1A1 GLU 35 HG2 0.06 -0.01 0.05 -0.04 2.34 2.40 1dt1A1 GLU 35 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 1dt1A1 ILE 36 H -0.10 0.33 -0.32 -0.55 8.25 7.61 1dt1A1 ILE 36 HA -0.02 0.08 0.45 -0.75 4.18 3.94 1dt1A1 ILE 36 HB -0.06 0.07 0.15 -0.04 1.89 2.01 1dt1A1 ILE 36 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.35 1dt1A1 ILE 36 HG13 -0.41 0.07 -0.02 -0.04 1.21 0.81 1dt1A1 ILE 36 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 1dt1A1 ILE 36 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 1dt1A1 LEU 37 H 0.01 0.66 -0.02 -0.55 8.37 8.47 1dt1A1 LEU 37 HA 0.08 -0.12 0.28 -0.75 4.35 3.84 1dt1A1 LEU 37 HB2 0.01 0.09 0.03 -0.04 1.64 1.73 1dt1A1 LEU 37 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.56 1dt1A1 LEU 37 HG 0.07 0.11 -0.05 -0.04 1.64 1.74 1dt1A1 LEU 37 HD13 -0.07 -0.03 -0.18 -0.04 0.93 0.61 1dt1A1 LEU 37 HD23 0.23 -0.03 -0.10 -0.04 0.89 0.95 1dt1A1 ALA 38 H 0.01 0.41 -0.56 -0.55 8.40 7.71 1dt1A1 ALA 38 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1dt1A1 ALA 38 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1dt1A1 LYS 39 H 0.02 0.42 -0.38 -0.55 8.42 7.92 1dt1A1 LYS 39 HA 0.01 0.09 0.80 -0.75 4.32 4.47 1dt1A1 LYS 39 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 1dt1A1 LYS 39 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 1dt1A1 LYS 39 HG2 0.00 0.13 0.08 -0.04 1.46 1.63 1dt1A1 LYS 39 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1dt1A1 LYS 39 HD2 0.00 0.01 0.10 -0.04 1.69 1.76 1dt1A1 LYS 39 HD3 0.01 -0.07 -0.16 -0.04 1.68 1.42 1dt1A1 LYS 39 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.81 1dt1A1 LYS 39 HE3 -0.00 0.20 -0.03 -0.04 2.99 3.12 1dt1A1 GLU 40 H 0.01 0.18 0.20 -0.55 8.60 8.44 1dt1A1 GLU 40 HA 0.02 -0.01 0.63 -0.75 4.29 4.17 1dt1A1 GLU 40 HB2 0.01 0.04 0.19 -0.04 2.09 2.29 1dt1A1 GLU 40 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1dt1A1 GLU 40 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1dt1A1 GLU 40 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 1dt1A1 GLY 41 H 0.03 0.10 0.23 -0.55 8.43 8.24 1dt1A1 GLY 41 HA2 0.06 -0.07 0.35 -0.51 4.01 3.83 1dt1A1 GLY 41 HA3 0.05 0.25 0.69 -0.51 4.01 4.49 1dt1A1 GLY 42 H 0.05 0.70 -0.08 -0.55 8.43 8.56 1dt1A1 GLY 42 HA2 0.13 0.03 0.23 -0.51 4.01 3.88 1dt1A1 GLY 42 HA3 0.08 0.47 0.26 -0.51 4.01 4.31 1dt1A1 ARG 43 H 0.09 0.14 -0.09 -0.55 8.46 8.04 1dt1A1 ARG 43 HA 0.31 0.08 0.40 -0.75 4.34 4.38 1dt1A1 ARG 43 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.86 1dt1A1 ARG 43 HB3 0.03 0.09 0.08 -0.04 1.80 1.96 1dt1A1 ARG 43 HG2 0.02 -0.08 0.02 -0.04 1.67 1.59 1dt1A1 ARG 43 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.46 1dt1A1 ARG 43 HD2 -0.16 0.06 0.01 -0.04 3.22 3.09 1dt1A1 ARG 43 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 1dt1A1 GLU 44 H 0.11 0.07 -0.25 -0.55 8.60 7.98 1dt1A1 GLU 44 HA 0.12 0.02 0.46 -0.75 4.29 4.14 1dt1A1 GLU 44 HB2 0.11 0.16 0.08 -0.04 2.09 2.40 1dt1A1 GLU 44 HB3 0.10 0.03 -0.00 -0.04 1.99 2.08 1dt1A1 GLU 44 HG2 0.06 0.05 0.02 -0.04 2.34 2.44 1dt1A1 GLU 44 HG3 0.07 0.00 0.02 -0.04 2.34 2.39 1dt1A1 TYR 45 H 0.23 0.54 -0.27 -0.55 8.29 8.23 1dt1A1 TYR 45 HA 0.07 0.00 0.28 -0.75 4.56 4.16 1dt1A1 TYR 45 HB2 0.05 0.05 -0.03 -0.04 3.06 3.09 1dt1A1 TYR 45 HB3 0.05 0.13 0.10 -0.04 2.98 3.22 1dt1A1 TYR 45 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 1dt1A1 TYR 45 HE2 0.04 0.05 -0.10 -0.04 6.85 6.79 1dt1A1 LEU 46 H 0.13 0.50 -0.19 -0.55 8.37 8.27 1dt1A1 LEU 46 HA -0.27 0.02 0.35 -0.75 4.35 3.70 1dt1A1 LEU 46 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 1dt1A1 LEU 46 HB3 -0.14 -0.08 -0.03 -0.04 1.64 1.36 1dt1A1 LEU 46 HG 0.16 0.20 0.02 -0.04 1.64 1.98 1dt1A1 LEU 46 HD13 0.19 -0.02 -0.06 -0.04 0.93 0.99 1dt1A1 LEU 46 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1dt1A1 ILE 47 H 0.02 0.43 -0.29 -0.55 8.25 7.86 1dt1A1 ILE 47 HA -0.13 -0.02 0.49 -0.75 4.18 3.76 1dt1A1 ILE 47 HB 0.04 0.22 0.15 -0.04 1.89 2.26 1dt1A1 ILE 47 HG12 -0.01 -0.10 -0.09 -0.04 1.49 1.25 1dt1A1 ILE 47 HG13 0.11 0.09 -0.01 -0.04 1.21 1.36 1dt1A1 ILE 47 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1dt1A1 ILE 47 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.84 1dt1A1 LEU 48 H -0.03 0.57 -0.10 -0.55 8.37 8.26 1dt1A1 LEU 48 HA -0.00 -0.00 0.36 -0.75 4.35 3.95 1dt1A1 LEU 48 HB2 -0.00 0.14 0.10 -0.04 1.64 1.84 1dt1A1 LEU 48 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.73 1dt1A1 LEU 48 HG 0.10 0.20 0.01 -0.04 1.64 1.92 1dt1A1 LEU 48 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.95 1dt1A1 LEU 48 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.04 1dt1A1 VAL 49 H -0.28 0.50 -0.27 -0.55 8.24 7.63 1dt1A1 VAL 49 HA -0.08 0.19 0.28 -0.75 4.13 3.77 1dt1A1 VAL 49 HB -0.25 0.10 0.07 -0.04 2.12 2.00 1dt1A1 VAL 49 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.64 1dt1A1 VAL 49 HG23 -0.60 0.05 -0.07 -0.04 0.95 0.28 1dt1A1 LEU 50 H -0.14 0.38 -0.29 -0.55 8.37 7.77 1dt1A1 LEU 50 HA -0.01 0.07 0.37 -0.75 4.35 4.03 1dt1A1 LEU 50 HB2 -0.14 0.12 0.15 -0.04 1.64 1.73 1dt1A1 LEU 50 HB3 -0.09 -0.06 -0.06 -0.04 1.64 1.39 1dt1A1 LEU 50 HG -0.21 -0.01 -0.01 -0.04 1.64 1.36 1dt1A1 LEU 50 HD13 -0.16 0.02 -0.08 -0.04 0.93 0.66 1dt1A1 LEU 50 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.59 1dt1A1 LEU 51 H -0.21 0.64 -0.07 -0.55 8.37 8.18 1dt1A1 LEU 51 HA -0.24 -0.03 0.44 -0.75 4.35 3.76 1dt1A1 LEU 51 HB2 -0.91 0.09 0.06 -0.04 1.64 0.84 1dt1A1 LEU 51 HB3 -1.44 -0.02 -0.05 -0.04 1.64 0.09 1dt1A1 LEU 51 HG -0.22 0.02 -0.04 -0.04 1.64 1.35 1dt1A1 LEU 51 HD13 -0.17 0.01 -0.23 -0.04 0.93 0.50 1dt1A1 LEU 51 HD23 -0.17 -0.03 -0.04 -0.04 0.89 0.60 1dt1A1 TYR 52 H -0.08 0.54 -0.18 -0.55 8.29 8.01 1dt1A1 TYR 52 HA 0.02 0.10 0.93 -0.75 4.56 4.86 1dt1A1 TYR 52 HB2 0.02 0.14 -0.05 -0.04 3.06 3.13 1dt1A1 TYR 52 HB3 0.02 0.02 -0.07 -0.04 2.98 2.91 1dt1A1 TYR 52 HD2 0.01 0.03 0.01 -0.04 7.15 7.16 1dt1A1 TYR 52 HE2 0.01 0.06 0.00 -0.04 6.85 6.88 1dt1A1 GLY 53 H 0.07 0.52 0.05 -0.55 8.43 8.52 1dt1A1 GLY 53 HA2 0.11 0.18 0.07 -0.51 4.01 3.85 1dt1A1 GLY 53 HA3 0.09 0.01 0.41 -0.51 4.01 4.01 1dt1A1 LEU 54 H 0.09 0.56 0.35 -0.55 8.37 8.83 1dt1A1 LEU 54 HA 0.10 0.11 0.73 -0.75 4.35 4.54 1dt1A1 LEU 54 HB2 0.08 0.08 -0.24 -0.04 1.64 1.52 1dt1A1 LEU 54 HB3 0.11 -0.08 -0.05 -0.04 1.64 1.58 1dt1A1 LEU 54 HG 0.13 0.05 -0.23 -0.04 1.64 1.54 1dt1A1 LEU 54 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.04 1dt1A1 LEU 54 HD23 0.18 -0.01 -0.15 -0.04 0.89 0.87 1dt1A1 GLN 55 H 0.09 0.32 0.19 -0.55 8.47 8.53 1dt1A1 GLN 55 HA 0.08 0.31 0.67 -0.75 4.36 4.67 1dt1A1 GLN 55 HB2 0.05 0.00 0.14 -0.04 2.15 2.31 1dt1A1 GLN 55 HB3 0.06 0.00 -0.05 -0.04 2.02 1.99 1dt1A1 GLN 55 HG2 0.06 -0.03 -0.31 -0.04 2.40 2.08 1dt1A1 GLN 55 HG3 0.05 0.04 -0.28 -0.04 2.39 2.16 1dt1A1 GLN 55 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 1dt1A1 GLN 55 HE22 0.03 0.03 -0.07 -0.04 7.69 7.64 1dt1A1 GLY 56 H 0.06 0.22 0.10 -0.55 8.43 8.26 1dt1A1 GLY 56 HA2 0.05 -0.05 0.35 -0.51 4.01 3.84 1dt1A1 GLY 56 HA3 0.06 0.20 0.72 -0.51 4.01 4.48 1dt1A1 GLN 57 H 0.04 0.06 0.17 -0.55 8.47 8.19 1dt1A1 GLN 57 HA 0.06 0.32 0.81 -0.75 4.36 4.80 1dt1A1 GLN 57 HB2 0.03 -0.07 0.15 -0.04 2.15 2.22 1dt1A1 GLN 57 HB3 0.03 -0.05 0.18 -0.04 2.02 2.14 1dt1A1 GLN 57 HG2 0.03 0.01 -0.20 -0.04 2.40 2.20 1dt1A1 GLN 57 HG3 0.03 0.14 0.06 -0.04 2.39 2.58 1dt1A1 GLN 57 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1dt1A1 GLN 57 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1dt1A1 ILE 58 H 0.11 0.56 0.41 -0.55 8.25 8.78 1dt1A1 ILE 58 HA 0.06 0.29 0.77 -0.75 4.18 4.55 1dt1A1 ILE 58 HB 0.09 -0.05 0.00 -0.04 1.89 1.89 1dt1A1 ILE 58 HG12 0.15 0.06 -0.10 -0.04 1.49 1.55 1dt1A1 ILE 58 HG13 0.17 -0.08 -0.36 -0.04 1.21 0.90 1dt1A1 ILE 58 HG23 0.09 0.03 -0.32 -0.04 0.93 0.69 1dt1A1 ILE 58 HD13 0.08 -0.00 -0.19 -0.04 0.88 0.72 1dt1A1 GLU 59 H 0.07 0.13 0.12 -0.55 8.60 8.37 1dt1A1 GLU 59 HA 0.12 0.39 0.91 -0.75 4.29 4.95 1dt1A1 GLU 59 HB2 0.04 0.09 -0.15 -0.04 2.09 2.03 1dt1A1 GLU 59 HB3 0.04 -0.15 0.03 -0.04 1.99 1.87 1dt1A1 GLU 59 HG2 0.03 -0.21 -0.26 -0.04 2.34 1.86 1dt1A1 GLU 59 HG3 0.02 0.09 -0.45 -0.04 2.34 1.97 1dt1A1 VAL 60 H 0.17 0.71 0.16 -0.55 8.24 8.73 1dt1A1 VAL 60 HA -0.15 0.11 0.78 -0.75 4.13 4.12 1dt1A1 VAL 60 HB -0.10 -0.00 0.02 -0.04 2.12 1.99 1dt1A1 VAL 60 HG13 -0.72 0.03 -0.13 -0.04 0.97 0.11 1dt1A1 VAL 60 HG23 -0.24 -0.00 -0.29 -0.04 0.95 0.38 1dt1A1 LYS 61 H -0.06 0.18 0.08 -0.55 8.42 8.07 1dt1A1 LYS 61 HA -0.00 0.05 0.31 -0.75 4.32 3.93 1dt1A1 LYS 61 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 1dt1A1 LYS 61 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 1dt1A1 LYS 61 HG2 -0.09 -0.10 -0.13 -0.04 1.46 1.10 1dt1A1 LYS 61 HG3 -0.04 0.08 -0.13 -0.04 1.46 1.33 1dt1A1 LYS 61 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1dt1A1 LYS 61 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1dt1A1 LYS 61 HE2 0.04 0.02 -0.06 -0.04 2.99 2.94 1dt1A1 LYS 61 HE3 0.07 -0.02 -0.12 -0.04 2.99 2.88 1dt1A1 GLY 62 H 0.01 0.05 -0.23 -0.55 8.43 7.71 1dt1A1 GLY 62 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1dt1A1 GLY 62 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1dt1A1 MET 63 H 0.04 0.36 -0.59 -0.55 8.47 7.74 1dt1A1 MET 63 HA -0.06 0.18 0.94 -0.75 4.52 4.83 1dt1A1 MET 63 HB2 0.02 0.04 0.01 -0.04 2.15 2.18 1dt1A1 MET 63 HB3 -0.18 -0.03 0.05 -0.04 2.03 1.83 1dt1A1 MET 63 HG2 -0.02 0.01 -0.30 -0.04 2.63 2.28 1dt1A1 MET 63 HG3 0.02 0.12 -0.01 -0.04 2.56 2.65 1dt1A1 MET 63 HE3 -0.11 0.00 -0.00 -0.04 2.10 1.95 1dt1A1 LYS 64 H -0.14 0.13 0.16 -0.55 8.42 8.01 1dt1A1 LYS 64 HA 0.01 0.27 1.04 -0.75 4.32 4.89 1dt1A1 LYS 64 HB2 -0.08 -0.06 0.13 -0.04 1.87 1.82 1dt1A1 LYS 64 HB3 -0.06 0.02 -0.07 -0.04 1.79 1.64 1dt1A1 LYS 64 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.31 1dt1A1 LYS 64 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 1dt1A1 LYS 64 HD2 0.04 0.18 -0.25 -0.04 1.69 1.61 1dt1A1 LYS 64 HD3 -0.00 -0.16 -0.55 -0.04 1.68 0.93 1dt1A1 LYS 64 HE2 0.01 -0.08 -0.19 -0.04 2.99 2.70 1dt1A1 LYS 64 HE3 -0.00 -0.01 -0.14 -0.04 2.99 2.80 1dt1A1 TYR 65 H 0.18 0.70 0.37 -0.55 8.29 8.99 1dt1A1 TYR 65 HA -0.02 0.25 0.79 -0.75 4.56 4.82 1dt1A1 TYR 65 HB2 0.03 -0.02 -0.05 -0.04 3.06 2.98 1dt1A1 TYR 65 HB3 0.02 0.00 -0.07 -0.04 2.98 2.89 1dt1A1 TYR 65 HD2 -0.02 0.09 -0.49 -0.04 7.15 6.69 1dt1A1 TYR 65 HE2 -0.04 0.13 -0.31 -0.04 6.85 6.59 1dt1A1 ASN 66 H 0.07 0.26 0.01 -0.55 8.53 8.32 1dt1A1 ASN 66 HA 0.07 0.21 0.56 -0.75 4.76 4.85 1dt1A1 ASN 66 HB2 0.00 -0.01 -0.31 -0.04 2.88 2.53 1dt1A1 ASN 66 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 1dt1A1 ASN 66 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 1dt1A1 ASN 66 HD22 0.03 0.07 -0.08 -0.04 7.74 7.72 1dt1A1 GLY 67 H 0.11 0.16 -0.05 -0.55 8.43 8.10 1dt1A1 GLY 67 HA2 0.05 0.22 0.93 -0.51 4.01 4.70 1dt1A1 GLY 67 HA3 0.08 0.08 0.36 -0.51 4.01 4.01 1dt1A1 VAL 68 H 0.10 0.25 0.20 -0.55 8.24 8.23 1dt1A1 VAL 68 HA 0.08 0.29 1.05 -0.75 4.13 4.79 1dt1A1 VAL 68 HB 0.06 -0.04 0.09 -0.04 2.12 2.19 1dt1A1 VAL 68 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1dt1A1 VAL 68 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 1dt1A1 MET 69 H 0.10 0.82 0.38 -0.55 8.47 9.22 1dt1A1 MET 69 HA 0.12 0.17 1.09 -0.75 4.52 5.15 1dt1A1 MET 69 HB2 0.15 -0.00 -0.01 -0.04 2.15 2.25 1dt1A1 MET 69 HB3 0.12 -0.07 0.13 -0.04 2.03 2.18 1dt1A1 MET 69 HG2 0.22 0.31 -0.15 -0.04 2.63 2.97 1dt1A1 MET 69 HG3 0.23 -0.06 0.08 -0.04 2.56 2.77 1dt1A1 MET 69 HE3 0.02 0.02 -0.11 -0.04 2.10 1.98 1dt1A1 SER 70 H 0.09 0.11 0.12 -0.55 8.46 8.24 1dt1A1 SER 70 HA 0.02 0.07 0.58 -0.75 4.49 4.41 1dt1A1 SER 70 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.94 1dt1A1 SER 70 HB3 -0.08 -0.02 0.14 -0.04 3.93 3.92 1dt1A1 SER 71 H -0.02 0.07 0.10 -0.55 8.46 8.07 1dt1A1 SER 71 HA 0.09 0.17 0.49 -0.75 4.49 4.48 1dt1A1 SER 71 HB2 0.07 0.09 -0.14 -0.04 3.95 3.93 1dt1A1 SER 71 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 1dt1A1 PHE 72 H 0.16 0.87 0.21 -0.55 8.34 9.03 1dt1A1 PHE 72 HA -0.03 0.14 0.91 -0.75 4.62 4.88 1dt1A1 PHE 72 HB2 -0.06 0.14 0.16 -0.04 3.15 3.34 1dt1A1 PHE 72 HB3 -0.05 -0.15 0.21 -0.04 3.06 3.03 1dt1A1 PHE 72 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.12 1dt1A1 PHE 72 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 1dt1A1 PHE 72 HZ -0.05 0.03 0.02 -0.04 7.32 7.28 1dt1A1 ALA 73 H -0.02 0.17 -0.14 -0.55 8.40 7.87 1dt1A1 ALA 73 HA -0.04 0.08 0.33 -0.75 4.34 3.95 1dt1A1 ALA 73 HB3 -0.03 0.08 0.14 -0.04 1.41 1.55 1dt1A1 GLN 74 H -0.02 0.04 -0.54 -0.55 8.47 7.40 1dt1A1 GLN 74 HA -0.01 0.09 0.46 -0.75 4.36 4.15 1dt1A1 GLN 74 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 1dt1A1 GLN 74 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.96 1dt1A1 GLN 74 HG2 0.01 0.03 -0.38 -0.04 2.40 2.01 1dt1A1 GLN 74 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.24 1dt1A1 GLN 74 HE21 -0.33 0.09 0.04 -0.04 6.97 6.73 1dt1A1 GLN 74 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1dt1A1 LEU 75 H 0.04 0.54 -0.23 -0.55 8.37 8.17 1dt1A1 LEU 75 HA 0.02 0.00 0.62 -0.75 4.35 4.24 1dt1A1 LEU 75 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 1dt1A1 LEU 75 HB3 0.01 -0.17 -0.03 -0.04 1.64 1.40 1dt1A1 LEU 75 HG 0.16 0.04 0.04 -0.04 1.64 1.83 1dt1A1 LEU 75 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 1dt1A1 LEU 75 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1dt1A1 LYS 76 H 0.00 0.04 0.16 -0.55 8.42 8.06 1dt1A1 LYS 76 HA -0.00 0.26 0.51 -0.75 4.32 4.34 1dt1A1 LYS 76 HB2 -0.00 -0.13 0.12 -0.04 1.87 1.81 1dt1A1 LYS 76 HB3 -0.00 -0.10 0.15 -0.04 1.79 1.80 1dt1A1 LYS 76 HG2 -0.00 0.11 0.05 -0.04 1.46 1.58 1dt1A1 LYS 76 HG3 -0.00 0.07 0.10 -0.04 1.46 1.59 1dt1A1 LYS 76 HD2 -0.00 0.07 0.04 -0.04 1.69 1.75 1dt1A1 LYS 76 HD3 -0.00 0.04 0.04 -0.04 1.68 1.72 1dt1A1 LYS 76 HE2 -0.00 -0.10 0.07 -0.04 2.99 2.92 1dt1A1 LYS 76 HE3 -0.00 0.07 0.03 -0.04 2.99 3.05 1dt1A1 ASP 77 H -0.00 0.22 0.16 -0.55 8.40 8.23 1dt1A1 ASP 77 HA -0.01 0.16 0.40 -0.75 4.63 4.42 1dt1A1 ASP 77 HB2 0.00 -0.05 0.14 -0.04 2.71 2.76 1dt1A1 ASP 77 HB3 0.00 0.03 0.13 -0.04 2.70 2.82 1dt1A1 GLU 78 H -0.00 0.13 -0.17 -0.55 8.60 8.02 1dt1A1 GLU 78 HA 0.00 0.04 0.41 -0.75 4.29 3.99 1dt1A1 GLU 78 HB2 -0.00 0.00 0.08 -0.04 2.09 2.13 1dt1A1 GLU 78 HB3 -0.00 0.07 -0.07 -0.04 1.99 1.95 1dt1A1 GLU 78 HG2 0.00 0.05 0.04 -0.04 2.34 2.40 1dt1A1 GLU 78 HG3 0.00 -0.11 0.03 -0.04 2.34 2.23 1dt1A1 GLU 79 H -0.01 0.10 -0.36 -0.55 8.60 7.79 1dt1A1 GLU 79 HA -0.01 0.06 0.40 -0.75 4.29 3.99 1dt1A1 GLU 79 HB2 -0.01 0.10 0.09 -0.04 2.09 2.24 1dt1A1 GLU 79 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 1dt1A1 GLU 79 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1dt1A1 GLU 79 HG3 -0.00 -0.10 0.03 -0.04 2.34 2.23 1dt1A1 ILE 80 H -0.03 0.59 -0.18 -0.55 8.25 8.09 1dt1A1 ILE 80 HA -0.08 0.06 0.41 -0.75 4.18 3.82 1dt1A1 ILE 80 HB -0.05 0.03 0.04 -0.04 1.89 1.87 1dt1A1 ILE 80 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.30 1dt1A1 ILE 80 HG13 -0.03 -0.00 -0.15 -0.04 1.21 0.99 1dt1A1 ILE 80 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.62 1dt1A1 ILE 80 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 1dt1A1 ALA 81 H -0.02 0.55 -0.23 -0.55 8.40 8.15 1dt1A1 ALA 81 HA -0.01 0.00 0.25 -0.75 4.34 3.83 1dt1A1 ALA 81 HB3 0.05 0.06 -0.22 -0.04 1.41 1.26 1dt1A1 ALA 82 H -0.01 0.52 -0.30 -0.55 8.40 8.06 1dt1A1 ALA 82 HA 0.02 0.02 0.32 -0.75 4.34 3.95 1dt1A1 ALA 82 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1dt1A1 VAL 83 H -0.05 0.69 -0.07 -0.55 8.24 8.27 1dt1A1 VAL 83 HA 0.01 -0.00 0.52 -0.75 4.13 3.89 1dt1A1 VAL 83 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1dt1A1 VAL 83 HG13 -0.11 0.04 -0.04 -0.04 0.97 0.82 1dt1A1 VAL 83 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 1dt1A1 LEU 84 H -0.16 0.59 -0.23 -0.55 8.37 8.03 1dt1A1 LEU 84 HA -0.22 0.04 0.50 -0.75 4.35 3.91 1dt1A1 LEU 84 HB2 -0.69 0.09 0.10 -0.04 1.64 1.11 1dt1A1 LEU 84 HB3 -1.42 -0.05 -0.03 -0.04 1.64 0.10 1dt1A1 LEU 84 HG -0.31 0.11 -0.01 -0.04 1.64 1.39 1dt1A1 LEU 84 HD13 -0.55 -0.01 -0.19 -0.04 0.93 0.14 1dt1A1 LEU 84 HD23 -0.30 0.01 -0.09 -0.04 0.89 0.47 1dt1A1 ASN 85 H 0.02 0.58 -0.10 -0.55 8.53 8.48 1dt1A1 ASN 85 HA 0.31 0.01 0.52 -0.75 4.76 4.85 1dt1A1 ASN 85 HB2 0.09 0.11 0.19 -0.04 2.88 3.23 1dt1A1 ASN 85 HB3 0.11 -0.04 0.02 -0.04 2.79 2.85 1dt1A1 ASN 85 HD21 0.13 0.28 0.06 -0.04 7.03 7.46 1dt1A1 ASN 85 HD22 0.09 -0.05 -0.05 -0.04 7.74 7.69 1dt1A1 HIS 86 H 0.04 0.49 -0.22 -0.55 8.41 8.18 1dt1A1 HIS 86 HA -0.24 -0.00 0.50 -0.75 4.63 4.14 1dt1A1 HIS 86 HB2 -0.13 -0.14 -0.00 -0.04 3.26 2.96 1dt1A1 HIS 86 HB3 -0.16 0.23 0.16 -0.04 3.20 3.39 1dt1A1 HIS 86 HD2 -0.77 0.05 -0.15 -0.04 6.97 6.06 1dt1A1 HIS 86 HE1 -0.24 0.03 0.01 -0.04 7.75 7.51 1dt1A1 ILE 87 H -0.09 0.67 -0.00 -0.55 8.25 8.28 1dt1A1 ILE 87 HA -0.64 0.02 0.40 -0.75 4.18 3.21 1dt1A1 ILE 87 HB 0.24 -0.06 0.07 -0.04 1.89 2.09 1dt1A1 ILE 87 HG12 -0.07 0.07 0.14 -0.04 1.49 1.59 1dt1A1 ILE 87 HG13 -0.03 0.01 -0.20 -0.04 1.21 0.95 1dt1A1 ILE 87 HG23 0.13 0.05 0.02 -0.04 0.93 1.09 1dt1A1 ILE 87 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1dt1A1 ALA 88 H -0.11 0.47 -0.44 -0.55 8.40 7.78 1dt1A1 ALA 88 HA -0.12 0.03 0.58 -0.75 4.34 4.08 1dt1A1 ALA 88 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 1dt1A1 THR 89 H -0.33 0.44 -0.18 -0.55 8.28 7.65 1dt1A1 THR 89 HA -0.23 0.05 0.98 -0.75 4.39 4.43 1dt1A1 THR 89 HB -0.15 -0.03 0.04 -0.04 4.32 4.14 1dt1A1 THR 89 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 1dt1A1 ALA 90 H -0.86 0.74 0.18 -0.55 8.40 7.91 1dt1A1 ALA 90 HA -0.60 0.05 0.24 -0.75 4.34 3.27 1dt1A1 ALA 90 HB3 -1.93 -0.01 0.08 -0.04 1.41 -0.49 1dt1A1 TRP 91 H -0.41 0.02 -0.40 -0.55 7.97 6.64 1dt1A1 TRP 91 HA -0.09 0.27 0.82 -0.75 4.62 4.87 1dt1A1 TRP 91 HB2 -0.10 -0.12 0.06 -0.04 3.23 3.03 1dt1A1 TRP 91 HB3 -0.06 0.05 0.17 -0.04 3.23 3.34 1dt1A1 TRP 91 HD1 -0.07 0.05 -0.05 -0.04 7.22 7.11 1dt1A1 TRP 91 HE1 -0.08 0.05 -0.06 -0.04 10.20 10.07 1dt1A1 TRP 91 HE3 -0.15 0.01 -0.07 -0.04 7.59 7.34 1dt1A1 TRP 91 HZ2 -0.30 0.16 -0.17 -0.04 7.44 7.09 1dt1A1 TRP 91 HZ3 -0.20 -0.01 0.01 -0.04 7.13 6.89 1dt1A1 TRP 91 HH2 -0.83 0.01 -0.08 -0.04 7.19 6.25 1dt1A1 GLY 92 H -0.12 0.36 -0.27 -0.55 8.43 7.86 1dt1A1 GLY 92 HA2 -0.06 0.08 0.32 -0.51 4.01 3.83 1dt1A1 GLY 92 HA3 -0.00 0.17 0.42 -0.51 4.01 4.08 1dt1A1 ASP 93 H -0.02 0.07 -0.23 -0.55 8.40 7.68 1dt1A1 ASP 93 HA -0.02 0.07 0.36 -0.75 4.63 4.30 1dt1A1 ASP 93 HB2 -0.06 0.22 0.13 -0.04 2.71 2.96 1dt1A1 ASP 93 HB3 -0.05 -0.04 -0.05 -0.04 2.70 2.52 1dt1A1 ALA 94 H -0.22 0.44 -0.00 -0.55 8.40 8.07 1dt1A1 ALA 94 HA -0.30 0.05 0.36 -0.75 4.34 3.70 1dt1A1 ALA 94 HB3 -0.56 -0.00 -0.01 -0.04 1.41 0.80 1dt1A1 LYS 95 H -0.08 0.22 -0.47 -0.55 8.42 7.54 1dt1A1 LYS 95 HA -0.02 0.04 0.45 -0.75 4.32 4.04 1dt1A1 LYS 95 HB2 -0.02 0.11 0.10 -0.04 1.87 2.01 1dt1A1 LYS 95 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1dt1A1 LYS 95 HG2 -0.05 -0.12 0.05 -0.04 1.46 1.30 1dt1A1 LYS 95 HG3 -0.03 0.01 0.13 -0.04 1.46 1.53 1dt1A1 LYS 95 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1dt1A1 LYS 95 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1dt1A1 LYS 95 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.90 1dt1A1 LYS 95 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1dt1A1 LYS 96 H -0.03 0.29 -0.17 -0.55 8.42 7.95 1dt1A1 LYS 96 HA -0.01 0.01 0.31 -0.75 4.32 3.89 1dt1A1 LYS 96 HB2 -0.02 0.18 0.14 -0.04 1.87 2.13 1dt1A1 LYS 96 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 1dt1A1 LYS 96 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1dt1A1 LYS 96 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1dt1A1 LYS 96 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1dt1A1 LYS 96 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 1dt1A1 LYS 96 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1dt1A1 LYS 96 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1dt1A1 VAL 97 H -0.03 0.28 -0.86 -0.55 8.24 7.08 1dt1A1 VAL 97 HA 0.01 0.11 0.80 -0.75 4.13 4.29 1dt1A1 VAL 97 HB 0.04 0.02 -0.13 -0.04 2.12 2.01 1dt1A1 VAL 97 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.77 1dt1A1 VAL 97 HG23 -0.03 -0.04 0.06 -0.04 0.95 0.90 1dt1A1 LYS 98 H 0.02 0.17 0.11 -0.55 8.42 8.16 1dt1A1 LYS 98 HA 0.02 0.04 0.42 -0.75 4.32 4.04 1dt1A1 LYS 98 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1dt1A1 LYS 98 HB3 0.01 0.02 0.08 -0.04 1.79 1.87 1dt1A1 LYS 98 HG2 0.01 0.06 0.14 -0.04 1.46 1.64 1dt1A1 LYS 98 HG3 0.02 -0.02 0.17 -0.04 1.46 1.58 1dt1A1 LYS 98 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1dt1A1 LYS 98 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1dt1A1 LYS 98 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 1dt1A1 LYS 98 HE3 0.01 0.00 0.04 -0.04 2.99 2.99 1dt1A1 GLY 99 H 0.04 0.17 0.24 -0.55 8.43 8.34 1dt1A1 GLY 99 HA2 0.01 0.00 0.29 -0.51 4.01 3.81 1dt1A1 GLY 99 HA3 0.00 0.06 0.47 -0.51 4.01 4.03 1dt1A1 PHE 100 H 0.16 0.24 -0.04 -0.55 8.34 8.14 1dt1A1 PHE 100 HA -0.07 0.03 0.30 -0.75 4.62 4.13 1dt1A1 PHE 100 HB2 -0.04 0.07 0.01 -0.04 3.15 3.14 1dt1A1 PHE 100 HB3 -0.04 -0.00 0.11 -0.04 3.06 3.08 1dt1A1 PHE 100 HD2 -0.08 0.00 -0.13 -0.04 7.28 7.04 1dt1A1 PHE 100 HE2 -0.14 -0.05 -0.12 -0.04 7.38 7.04 1dt1A1 PHE 100 HZ 0.14 -0.12 -0.08 -0.04 7.32 7.22 1dt1A1 LYS 101 H -0.38 0.14 0.19 -0.55 8.42 7.81 1dt1A1 LYS 101 HA -0.36 0.18 0.88 -0.75 4.32 4.26 1dt1A1 LYS 101 HB2 -0.30 -0.06 0.11 -0.04 1.87 1.57 1dt1A1 LYS 101 HB3 -0.24 0.00 0.05 -0.04 1.79 1.56 1dt1A1 LYS 101 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.21 1dt1A1 LYS 101 HG3 -0.15 0.22 0.00 -0.04 1.46 1.50 1dt1A1 LYS 101 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.48 1dt1A1 LYS 101 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.51 1dt1A1 LYS 101 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1dt1A1 LYS 101 HE3 -0.08 0.11 0.05 -0.04 2.99 3.02 1dt1A1 PRO 102 HA -0.50 -0.02 0.37 -0.51 4.44 3.78 1dt1A1 PRO 102 HB2 -0.10 0.00 -0.04 -0.04 2.28 2.10 1dt1A1 PRO 102 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1dt1A1 PRO 102 HG2 -0.07 0.01 0.06 -0.04 2.03 1.99 1dt1A1 PRO 102 HG3 -0.06 0.06 0.04 -0.04 2.03 2.03 1dt1A1 PRO 102 HD2 -0.21 0.05 0.17 -0.04 3.68 3.65 1dt1A1 PRO 102 HD3 -0.26 0.32 0.26 -0.04 3.65 3.93 1dt1A1 PHE 103 H 0.19 0.06 0.13 -0.55 8.34 8.16 1dt1A1 PHE 103 HA -0.06 0.07 0.49 -0.75 4.62 4.36 1dt1A1 PHE 103 HB2 0.03 0.03 0.15 -0.04 3.15 3.32 1dt1A1 PHE 103 HB3 0.00 -0.05 -0.01 -0.04 3.06 2.97 1dt1A1 PHE 103 HD2 0.13 -0.04 -0.09 -0.04 7.28 7.23 1dt1A1 PHE 103 HE2 0.12 0.08 -0.07 -0.04 7.38 7.47 1dt1A1 PHE 103 HZ 0.09 0.01 -0.03 -0.04 7.32 7.35 1dt1A1 THR 104 H 0.07 0.17 0.20 -0.55 8.28 8.17 1dt1A1 THR 104 HA 0.04 0.27 0.97 -0.75 4.39 4.91 1dt1A1 THR 104 HB -0.00 -0.10 0.08 -0.04 4.32 4.26 1dt1A1 THR 104 HG23 -0.04 0.10 -0.19 -0.04 1.22 1.05 1dt1A1 ALA 105 H 0.02 0.23 0.12 -0.55 8.40 8.23 1dt1A1 ALA 105 HA 0.02 0.14 0.22 -0.75 4.34 3.96 1dt1A1 ALA 105 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1dt1A1 GLU 106 H 0.01 0.14 -0.18 -0.55 8.60 8.02 1dt1A1 GLU 106 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1dt1A1 GLU 106 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1dt1A1 GLU 106 HB3 0.01 0.08 0.01 -0.04 1.99 2.04 1dt1A1 GLU 106 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 1dt1A1 GLU 106 HG3 -0.00 0.07 0.01 -0.04 2.34 2.38 1dt1A1 GLU 107 H 0.03 0.22 -0.24 -0.55 8.60 8.06 1dt1A1 GLU 107 HA 0.03 0.10 0.50 -0.75 4.29 4.17 1dt1A1 GLU 107 HB2 0.09 0.13 0.12 -0.04 2.09 2.39 1dt1A1 GLU 107 HB3 0.09 0.03 -0.04 -0.04 1.99 2.03 1dt1A1 GLU 107 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 1dt1A1 GLU 107 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 1dt1A1 VAL 108 H 0.04 0.22 -0.22 -0.55 8.24 7.73 1dt1A1 VAL 108 HA 0.02 0.12 0.54 -0.75 4.13 4.06 1dt1A1 VAL 108 HB 0.00 0.01 0.17 -0.04 2.12 2.27 1dt1A1 VAL 108 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.82 1dt1A1 VAL 108 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1dt1A1 LYS 109 H 0.02 0.52 0.06 -0.55 8.42 8.47 1dt1A1 LYS 109 HA 0.01 0.03 0.40 -0.75 4.32 4.01 1dt1A1 LYS 109 HB2 0.01 -0.06 0.11 -0.04 1.87 1.88 1dt1A1 LYS 109 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 1dt1A1 LYS 109 HG2 0.02 0.04 -0.18 -0.04 1.46 1.30 1dt1A1 LYS 109 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1dt1A1 LYS 109 HD2 0.01 0.03 -0.03 -0.04 1.69 1.67 1dt1A1 LYS 109 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1dt1A1 LYS 109 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 1dt1A1 LYS 109 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1dt1A1 LYS 110 H 0.02 0.52 -0.25 -0.55 8.42 8.16 1dt1A1 LYS 110 HA 0.03 0.02 0.38 -0.75 4.32 3.99 1dt1A1 LYS 110 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1dt1A1 LYS 110 HB3 0.03 0.09 0.14 -0.04 1.79 2.01 1dt1A1 LYS 110 HG2 0.04 0.04 -0.26 -0.04 1.46 1.24 1dt1A1 LYS 110 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 1dt1A1 LYS 110 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1dt1A1 LYS 110 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1dt1A1 LYS 110 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1dt1A1 LYS 110 HE3 0.03 0.05 0.03 -0.04 2.99 3.05 1dt1A1 LEU 111 H 0.04 0.32 -0.40 -0.55 8.37 7.78 1dt1A1 LEU 111 HA 0.09 0.10 0.42 -0.75 4.35 4.20 1dt1A1 LEU 111 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 1dt1A1 LEU 111 HB3 0.12 -0.01 0.04 -0.04 1.64 1.75 1dt1A1 LEU 111 HG 0.06 0.02 -0.00 -0.04 1.64 1.68 1dt1A1 LEU 111 HD13 0.08 -0.02 0.03 -0.04 0.93 0.97 1dt1A1 LEU 111 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.90 1dt1A1 ARG 112 H 0.04 0.43 -0.17 -0.55 8.46 8.21 1dt1A1 ARG 112 HA 0.15 0.06 0.48 -0.75 4.34 4.27 1dt1A1 ARG 112 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 1dt1A1 ARG 112 HB3 0.04 0.04 0.03 -0.04 1.80 1.86 1dt1A1 ARG 112 HG2 0.06 -0.01 0.06 -0.04 1.67 1.73 1dt1A1 ARG 112 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 1dt1A1 ARG 112 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1dt1A1 ARG 112 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1dt1A1 ALA 113 H 0.07 0.34 -0.52 -0.55 8.40 7.74 1dt1A1 ALA 113 HA 0.05 -0.01 0.27 -0.75 4.34 3.89 1dt1A1 ALA 113 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1dt1A1 LYS 114 H 0.11 0.33 -0.72 -0.55 8.42 7.59 1dt1A1 LYS 114 HA 0.01 0.13 0.95 -0.75 4.32 4.66 1dt1A1 LYS 114 HB2 0.02 -0.02 -0.11 -0.04 1.87 1.72 1dt1A1 LYS 114 HB3 0.04 0.01 0.09 -0.04 1.79 1.89 1dt1A1 LYS 114 HG2 -0.04 0.03 -0.27 -0.04 1.46 1.14 1dt1A1 LYS 114 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 1dt1A1 LYS 114 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 1dt1A1 LYS 114 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 1dt1A1 LYS 114 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1dt1A1 LYS 114 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1dt1A1 LYS 115 H -0.02 0.10 -0.00 -0.55 8.42 7.95 1dt1A1 LYS 115 HA -0.45 0.08 0.42 -0.75 4.32 3.63 1dt1A1 LYS 115 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 1dt1A1 LYS 115 HB3 -0.06 -0.06 0.11 -0.04 1.79 1.74 1dt1A1 LYS 115 HG2 -0.12 -0.06 -0.26 -0.04 1.46 0.98 1dt1A1 LYS 115 HG3 -0.11 0.09 0.02 -0.04 1.46 1.41 1dt1A1 LYS 115 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 1dt1A1 LYS 115 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1dt1A1 LYS 115 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 1dt1A1 LYS 115 HE3 0.04 0.06 -0.02 -0.04 2.99 3.03 1dt1A1 LEU 116 H -1.70 0.21 0.23 -0.55 8.37 6.56 1dt1A1 LEU 116 HA -0.23 0.12 0.85 -0.75 4.35 4.33 1dt1A1 LEU 116 HB2 -0.33 0.04 -0.06 -0.04 1.64 1.25 1dt1A1 LEU 116 HB3 -0.12 -0.11 0.03 -0.04 1.64 1.41 1dt1A1 LEU 116 HG -0.28 0.14 -0.04 -0.04 1.64 1.43 1dt1A1 LEU 116 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1dt1A1 LEU 116 HD23 -0.09 0.02 -0.22 -0.04 0.89 0.55 1dt1A1 THR 117 H -0.08 0.06 0.15 -0.55 8.28 7.85 1dt1A1 THR 117 HA -0.02 0.28 0.77 -0.75 4.39 4.67 1dt1A1 THR 117 HB 0.01 0.03 0.16 -0.04 4.32 4.48 1dt1A1 THR 117 HG23 -0.02 0.04 0.03 -0.04 1.22 1.22 1dt1A1 PRO 118 HA 0.09 0.27 0.29 -0.51 4.44 4.58 1dt1A1 PRO 118 HB2 0.06 -0.04 -0.15 -0.04 2.28 2.11 1dt1A1 PRO 118 HB3 0.08 0.06 -0.24 -0.04 2.02 1.87 1dt1A1 PRO 118 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1dt1A1 PRO 118 HG3 0.07 0.23 0.12 -0.04 2.03 2.40 1dt1A1 PRO 118 HD2 0.03 -0.00 0.22 -0.04 3.68 3.89 1dt1A1 PRO 118 HD3 0.04 0.22 0.27 -0.04 3.65 4.14 1dt1A1 GLN 119 H 0.03 0.12 -0.21 -0.55 8.47 7.87 1dt1A1 GLN 119 HA 0.05 0.14 0.52 -0.75 4.36 4.31 1dt1A1 GLN 119 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 1dt1A1 GLN 119 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1dt1A1 GLN 119 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 1dt1A1 GLN 119 HG3 0.03 0.00 -0.13 -0.04 2.39 2.25 1dt1A1 GLN 119 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1dt1A1 GLN 119 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1dt1A1 GLN 120 H 0.02 0.06 -0.23 -0.55 8.47 7.77 1dt1A1 GLN 120 HA 0.03 0.07 0.52 -0.75 4.36 4.22 1dt1A1 GLN 120 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 1dt1A1 GLN 120 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1dt1A1 GLN 120 HG2 -0.00 0.05 0.05 -0.04 2.40 2.45 1dt1A1 GLN 120 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.32 1dt1A1 GLN 120 HE21 -0.03 0.07 0.03 -0.04 6.97 7.00 1dt1A1 GLN 120 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1dt1A1 VAL 121 H 0.07 0.38 -0.33 -0.55 8.24 7.81 1dt1A1 VAL 121 HA 0.15 0.03 0.49 -0.75 4.13 4.05 1dt1A1 VAL 121 HB 0.12 0.10 0.16 -0.04 2.12 2.46 1dt1A1 VAL 121 HG13 0.14 0.00 -0.14 -0.04 0.97 0.93 1dt1A1 VAL 121 HG23 0.15 0.07 -0.16 -0.04 0.95 0.96 1dt1A1 LEU 122 H 0.10 0.48 -0.07 -0.55 8.37 8.33 1dt1A1 LEU 122 HA 0.14 0.03 0.51 -0.75 4.35 4.27 1dt1A1 LEU 122 HB2 0.09 0.19 0.25 -0.04 1.64 2.13 1dt1A1 LEU 122 HB3 0.07 0.07 0.21 -0.04 1.64 1.94 1dt1A1 LEU 122 HG 0.05 -0.07 -0.20 -0.04 1.64 1.38 1dt1A1 LEU 122 HD13 0.07 0.05 -0.00 -0.04 0.93 1.01 1dt1A1 LEU 122 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1dt1A1 ALA 123 H 0.06 0.39 -0.27 -0.55 8.40 8.04 1dt1A1 ALA 123 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1dt1A1 ALA 123 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1dt1A1 GLU 124 H 0.09 0.42 -0.32 -0.55 8.60 8.25 1dt1A1 GLU 124 HA 0.05 0.01 0.44 -0.75 4.29 4.03 1dt1A1 GLU 124 HB2 0.24 0.16 0.16 -0.04 2.09 2.61 1dt1A1 GLU 124 HB3 0.17 -0.07 0.01 -0.04 1.99 2.06 1dt1A1 GLU 124 HG2 0.09 0.27 0.08 -0.04 2.34 2.74 1dt1A1 GLU 124 HG3 0.12 -0.05 -0.01 -0.04 2.34 2.36 1dt1A1 ARG 125 H 0.04 0.49 -0.17 -0.55 8.46 8.26 1dt1A1 ARG 125 HA -0.67 -0.01 0.41 -0.75 4.34 3.31 1dt1A1 ARG 125 HB2 -0.16 0.02 0.10 -0.04 1.90 1.81 1dt1A1 ARG 125 HB3 -0.06 0.18 0.15 -0.04 1.80 2.03 1dt1A1 ARG 125 HG2 -0.21 -0.04 -0.13 -0.04 1.67 1.25 1dt1A1 ARG 125 HG3 -0.66 -0.05 -0.01 -0.04 1.67 0.90 1dt1A1 ARG 125 HD2 0.13 0.00 -0.07 -0.04 3.22 3.24 1dt1A1 ARG 125 HD3 0.02 0.06 -0.08 -0.04 3.22 3.18 1dt1A1 LYS 126 H -0.03 0.51 -0.13 -0.55 8.42 8.22 1dt1A1 LYS 126 HA -0.03 0.20 0.56 -0.75 4.32 4.29 1dt1A1 LYS 126 HB2 -0.00 0.09 0.18 -0.04 1.87 2.10 1dt1A1 LYS 126 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.70 1dt1A1 LYS 126 HG2 0.00 0.05 0.09 -0.04 1.46 1.56 1dt1A1 LYS 126 HG3 0.00 0.09 0.08 -0.04 1.46 1.59 1dt1A1 LYS 126 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1dt1A1 LYS 126 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 1dt1A1 LYS 126 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 1dt1A1 LYS 126 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.86 1dt1A1 LYS 127 H -0.02 0.45 -0.26 -0.55 8.42 8.03 1dt1A1 LYS 127 HA -0.01 -0.00 0.43 -0.75 4.32 3.98 1dt1A1 LYS 127 HB2 0.00 0.16 0.13 -0.04 1.87 2.12 1dt1A1 LYS 127 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 1dt1A1 LYS 127 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 1dt1A1 LYS 127 HG3 0.01 0.24 0.06 -0.04 1.46 1.73 1dt1A1 LYS 127 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1dt1A1 LYS 127 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1dt1A1 LYS 127 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1dt1A1 LYS 127 HE3 0.03 0.01 -0.13 -0.04 2.99 2.86 1dt1A1 LEU 128 H -0.07 0.39 -0.52 -0.55 8.37 7.61 1dt1A1 LEU 128 HA -0.02 0.12 0.56 -0.75 4.35 4.25 1dt1A1 LEU 128 HB2 -0.13 0.13 0.10 -0.04 1.64 1.70 1dt1A1 LEU 128 HB3 -0.06 -0.08 0.06 -0.04 1.64 1.51 1dt1A1 LEU 128 HG -0.17 0.21 0.05 -0.04 1.64 1.69 1dt1A1 LEU 128 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.62 1dt1A1 LEU 128 HD23 0.01 -0.02 -0.26 -0.04 0.89 0.58 1dt1A1 GLY 129 H -0.03 0.54 -0.25 -0.55 8.43 8.13 1dt1A1 GLY 129 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.77 1dt1A1 GLY 129 HA3 -0.01 0.14 0.84 -0.51 4.01 4.46 1dt1A1 LEU 130 H -0.05 0.24 0.00 -0.55 8.37 8.01 1dt1A1 LEU 130 HA 0.00 0.09 0.65 -0.75 4.35 4.34 1dt1A1 LEU 130 HB2 -0.08 0.10 0.00 -0.04 1.64 1.63 1dt1A1 LEU 130 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 1dt1A1 LEU 130 HG -0.06 0.04 -0.15 -0.04 1.64 1.42 1dt1A1 LEU 130 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 1dt1A1 LEU 130 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1dt1A1 LYS 131 H 0.02 0.13 0.07 -0.55 8.42 8.08 1dt1A1 LYS 131 HA 0.01 0.25 0.50 -0.75 4.32 4.32 1dt1A1 LYS 131 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1dt1A1 LYS 131 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 1dt1A1 LYS 131 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.38 1dt1A1 LYS 131 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 1dt1A1 LYS 131 HD2 0.00 -0.05 -0.85 -0.04 1.69 0.75 1dt1A1 LYS 131 HD3 0.00 0.10 -0.16 -0.04 1.68 1.58 1dt1A1 LYS 131 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 1dt1A1 LYS 131 HE3 0.00 0.00 -0.11 -0.04 2.99 2.84