============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 14.899 14.624 30.029 -99.200 -91.000 TYR 25 0.840 20.369 21.275 4.773 -99.200 -91.000 TYR 71 0.840 24.345 8.625 24.251 -99.200 -91.000 HIS 74 0.900 21.988 16.480 16.626 -99.200 -91.000 PHE 109 1.000 11.399 11.836 20.983 -99.200 -91.000 TYR 143 0.840 11.353 19.275 28.528 -99.200 -91.000 TYR 145 0.840 10.500 24.171 22.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx6A1 ALA 2 HA 0.00 0.10 0.05 -0.75 4.34 3.74 2dx6A1 ALA 2 HB3 -0.02 -0.07 -0.10 -0.04 1.41 1.18 2dx6A1 ARG 3 H 0.01 0.57 0.33 -0.55 8.46 8.82 2dx6A1 ARG 3 HA 0.00 0.11 0.86 -0.75 4.34 4.56 2dx6A1 ARG 3 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 2dx6A1 ARG 3 HB3 0.02 -0.08 0.04 -0.04 1.80 1.73 2dx6A1 ARG 3 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 2dx6A1 ARG 3 HG3 0.01 0.08 -0.14 -0.04 1.67 1.58 2dx6A1 ARG 3 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.12 2dx6A1 ARG 3 HD3 0.02 0.12 -0.03 -0.04 3.22 3.29 2dx6A1 ILE 4 H -0.00 0.18 0.16 -0.55 8.25 8.03 2dx6A1 ILE 4 HA -0.00 0.36 1.13 -0.75 4.18 4.92 2dx6A1 ILE 4 HB -0.02 -0.05 0.04 -0.04 1.89 1.81 2dx6A1 ILE 4 HG12 -0.05 0.03 -0.23 -0.04 1.49 1.21 2dx6A1 ILE 4 HG13 -0.03 -0.00 -0.72 -0.04 1.21 0.43 2dx6A1 ILE 4 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2dx6A1 ILE 4 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.65 2dx6A1 ARG 5 H 0.00 0.67 0.42 -0.55 8.46 8.99 2dx6A1 ARG 5 HA -0.01 0.17 0.89 -0.75 4.34 4.64 2dx6A1 ARG 5 HB2 0.03 -0.07 0.00 -0.04 1.90 1.82 2dx6A1 ARG 5 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2dx6A1 ARG 5 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 2dx6A1 ARG 5 HG3 0.04 0.01 -0.29 -0.04 1.67 1.39 2dx6A1 ARG 5 HD2 0.07 0.03 -0.11 -0.04 3.22 3.17 2dx6A1 ARG 5 HD3 0.12 -0.03 -0.14 -0.04 3.22 3.13 2dx6A1 VAL 6 H -0.04 0.25 0.16 -0.55 8.24 8.07 2dx6A1 VAL 6 HA -0.08 0.28 1.06 -0.75 4.13 4.63 2dx6A1 VAL 6 HB -0.04 -0.03 0.09 -0.04 2.12 2.09 2dx6A1 VAL 6 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 2dx6A1 VAL 6 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.63 2dx6A1 VAL 7 H -0.23 0.66 0.32 -0.55 8.24 8.44 2dx6A1 VAL 7 HA -0.11 0.19 0.88 -0.75 4.13 4.33 2dx6A1 VAL 7 HB -0.20 0.02 0.02 -0.04 2.12 1.91 2dx6A1 VAL 7 HG13 -0.10 0.00 -0.30 -0.04 0.97 0.53 2dx6A1 VAL 7 HG23 -0.92 -0.01 -0.31 -0.04 0.95 -0.33 2dx6A1 GLN 8 H -0.07 0.26 0.17 -0.55 8.47 8.27 2dx6A1 GLN 8 HA 0.02 0.28 0.95 -0.75 4.36 4.85 2dx6A1 GLN 8 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.06 2dx6A1 GLN 8 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2dx6A1 GLN 8 HG2 0.06 0.07 -0.43 -0.04 2.40 2.05 2dx6A1 GLN 8 HG3 0.03 -0.16 -0.27 -0.04 2.39 1.96 2dx6A1 GLN 8 HE21 0.09 -0.01 -0.13 -0.04 6.97 6.87 2dx6A1 GLN 8 HE22 0.12 -0.04 -0.54 -0.04 7.69 7.19 2dx6A1 GLY 9 H 0.23 0.43 0.18 -0.55 8.43 8.73 2dx6A1 GLY 9 HA2 0.13 0.04 0.22 -0.51 4.01 3.89 2dx6A1 GLY 9 HA3 0.21 0.17 0.58 -0.51 4.01 4.47 2dx6A1 ASP 10 H 0.16 0.25 0.08 -0.55 8.40 8.33 2dx6A1 ASP 10 HA 0.00 0.07 0.69 -0.75 4.63 4.63 2dx6A1 ASP 10 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 2dx6A1 ASP 10 HB3 0.05 0.08 0.17 -0.04 2.70 2.96 2dx6A1 ILE 11 H -0.09 0.19 0.11 -0.55 8.25 7.91 2dx6A1 ILE 11 HA -1.06 0.12 0.19 -0.75 4.18 2.69 2dx6A1 ILE 11 HB -0.29 0.01 0.01 -0.04 1.89 1.58 2dx6A1 ILE 11 HG12 -0.33 0.03 -0.09 -0.04 1.49 1.07 2dx6A1 ILE 11 HG13 -1.00 0.03 -0.04 -0.04 1.21 0.15 2dx6A1 ILE 11 HG23 -0.09 -0.00 -0.11 -0.04 0.93 0.69 2dx6A1 ILE 11 HD13 -0.18 0.02 -0.24 -0.04 0.88 0.44 2dx6A1 THR 12 H -0.09 -0.01 -0.39 -0.55 8.28 7.24 2dx6A1 THR 12 HA -0.04 0.12 0.30 -0.75 4.39 4.01 2dx6A1 THR 12 HB -0.02 0.12 0.02 -0.04 4.32 4.39 2dx6A1 THR 12 HG23 -0.06 -0.03 -0.13 -0.04 1.22 0.96 2dx6A1 GLU 13 H 0.01 0.37 -0.46 -0.55 8.60 7.98 2dx6A1 GLU 13 HA 0.03 0.23 0.73 -0.75 4.29 4.52 2dx6A1 GLU 13 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 2dx6A1 GLU 13 HB3 0.05 0.01 0.10 -0.04 1.99 2.11 2dx6A1 GLU 13 HG2 0.02 -0.14 -0.13 -0.04 2.34 2.05 2dx6A1 GLU 13 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 2dx6A1 PHE 14 H 0.13 0.33 -0.37 -0.55 8.34 7.88 2dx6A1 PHE 14 HA 0.13 -0.03 0.28 -0.75 4.62 4.24 2dx6A1 PHE 14 HB2 -0.11 -0.06 0.04 -0.04 3.15 2.97 2dx6A1 PHE 14 HB3 -0.05 0.04 -0.03 -0.04 3.06 2.98 2dx6A1 PHE 14 HD2 0.15 -0.02 -0.24 -0.04 7.28 7.14 2dx6A1 PHE 14 HE2 0.09 -0.00 -0.21 -0.04 7.38 7.22 2dx6A1 PHE 14 HZ 0.09 -0.01 -0.28 -0.04 7.32 7.08 2dx6A1 GLN 15 H -0.44 0.13 0.07 -0.55 8.47 7.67 2dx6A1 GLN 15 HA -0.23 0.19 0.77 -0.75 4.36 4.33 2dx6A1 GLN 15 HB2 -0.20 -0.06 0.17 -0.04 2.15 2.02 2dx6A1 GLN 15 HB3 -0.15 0.02 0.02 -0.04 2.02 1.87 2dx6A1 GLN 15 HG2 -0.07 0.09 -0.13 -0.04 2.40 2.25 2dx6A1 GLN 15 HG3 -0.06 0.07 -0.03 -0.04 2.39 2.33 2dx6A1 GLN 15 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.85 2dx6A1 GLN 15 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 2dx6A1 GLY 16 H -0.28 0.39 -0.06 -0.55 8.43 7.94 2dx6A1 GLY 16 HA2 -0.20 0.09 0.34 -0.51 4.01 3.73 2dx6A1 GLY 16 HA3 -0.40 0.01 0.28 -0.51 4.01 3.39 2dx6A1 ASP 17 H 0.13 0.29 0.28 -0.55 8.40 8.54 2dx6A1 ASP 17 HA 0.05 0.13 0.67 -0.75 4.63 4.72 2dx6A1 ASP 17 HB2 0.15 0.17 0.27 -0.04 2.71 3.26 2dx6A1 ASP 17 HB3 0.17 0.03 0.12 -0.04 2.70 2.98 2dx6A1 ALA 18 H 0.27 0.37 0.23 -0.55 8.40 8.73 2dx6A1 ALA 18 HA 0.13 0.17 0.72 -0.75 4.34 4.61 2dx6A1 ALA 18 HB3 0.14 0.02 -0.13 -0.04 1.41 1.39 2dx6A1 ILE 19 H -0.00 0.54 0.34 -0.55 8.25 8.59 2dx6A1 ILE 19 HA -0.17 0.12 0.98 -0.75 4.18 4.36 2dx6A1 ILE 19 HB -0.16 -0.03 0.01 -0.04 1.89 1.67 2dx6A1 ILE 19 HG12 -0.03 0.10 0.01 -0.04 1.49 1.53 2dx6A1 ILE 19 HG13 -0.12 -0.09 -0.30 -0.04 1.21 0.66 2dx6A1 ILE 19 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 2dx6A1 ILE 19 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.59 2dx6A1 VAL 20 H -0.30 0.55 0.31 -0.55 8.24 8.25 2dx6A1 VAL 20 HA -0.31 0.24 1.02 -0.75 4.13 4.32 2dx6A1 VAL 20 HB -0.59 -0.07 0.28 -0.04 2.12 1.70 2dx6A1 VAL 20 HG13 -0.29 -0.00 -0.10 -0.04 0.97 0.53 2dx6A1 VAL 20 HG23 -1.40 0.02 -0.11 -0.04 0.95 -0.57 2dx6A1 ASN 21 H -0.24 0.66 0.25 -0.55 8.53 8.65 2dx6A1 ASN 21 HA -0.08 0.06 0.78 -0.75 4.76 4.76 2dx6A1 ASN 21 HB2 -0.18 0.05 -0.12 -0.04 2.88 2.59 2dx6A1 ASN 21 HB3 -0.31 0.05 -0.04 -0.04 2.79 2.46 2dx6A1 ASN 21 HD21 0.15 -0.03 -0.27 -0.04 7.03 6.84 2dx6A1 ASN 21 HD22 0.43 0.05 -0.21 -0.04 7.74 7.97 2dx6A1 ALA 22 H 0.00 0.08 0.10 -0.55 8.40 8.03 2dx6A1 ALA 22 HA 0.00 0.20 0.63 -0.75 4.34 4.42 2dx6A1 ALA 22 HB3 0.03 -0.05 0.16 -0.04 1.41 1.51 2dx6A1 ALA 23 H 0.01 0.64 0.25 -0.55 8.40 8.76 2dx6A1 ALA 23 HA 0.04 0.13 0.77 -0.75 4.34 4.52 2dx6A1 ALA 23 HB3 0.08 0.03 -0.21 -0.04 1.41 1.26 2dx6A1 ASN 24 H -0.00 0.14 0.15 -0.55 8.53 8.27 2dx6A1 ASN 24 HA -0.12 0.29 0.81 -0.75 4.76 5.00 2dx6A1 ASN 24 HB2 -0.30 -0.02 0.18 -0.04 2.88 2.70 2dx6A1 ASN 24 HB3 -0.02 0.03 0.05 -0.04 2.79 2.82 2dx6A1 ASN 24 HD21 0.10 0.32 0.14 -0.04 7.03 7.54 2dx6A1 ASN 24 HD22 0.07 -0.04 0.06 -0.04 7.74 7.80 2dx6A1 ASN 25 H -0.43 0.33 0.28 -0.55 8.53 8.16 2dx6A1 ASN 25 HA -0.13 0.17 0.33 -0.75 4.76 4.38 2dx6A1 ASN 25 HB2 -0.12 0.35 -0.15 -0.04 2.88 2.92 2dx6A1 ASN 25 HB3 -0.16 -0.05 -0.15 -0.04 2.79 2.39 2dx6A1 ASN 25 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 2dx6A1 ASN 25 HD22 -0.05 0.44 0.06 -0.04 7.74 8.15 2dx6A1 TYR 26 H -0.57 -0.04 -0.39 -0.55 8.29 6.74 2dx6A1 TYR 26 HA -0.01 0.19 0.57 -0.75 4.56 4.55 2dx6A1 TYR 26 HB2 -0.01 -0.09 -0.08 -0.04 3.06 2.84 2dx6A1 TYR 26 HB3 -0.01 0.10 0.07 -0.04 2.98 3.10 2dx6A1 TYR 26 HD2 -0.00 0.06 -0.04 -0.04 7.15 7.13 2dx6A1 TYR 26 HE2 0.00 0.05 -0.01 -0.04 6.85 6.85 2dx6A1 LEU 27 H -0.04 0.28 -0.48 -0.55 8.37 7.59 2dx6A1 LEU 27 HA -0.05 -0.01 0.15 -0.75 4.35 3.69 2dx6A1 LEU 27 HB2 -0.04 0.20 -0.55 -0.04 1.64 1.21 2dx6A1 LEU 27 HB3 -0.12 -0.04 0.13 -0.04 1.64 1.56 2dx6A1 LEU 27 HG -0.28 -0.09 -0.05 -0.04 1.64 1.17 2dx6A1 LEU 27 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 2dx6A1 LEU 27 HD23 -0.09 0.09 -0.09 -0.04 0.89 0.76 2dx6A1 LYS 28 H 0.09 -0.09 -0.37 -0.55 8.42 7.49 2dx6A1 LYS 28 HA 0.03 0.23 0.64 -0.75 4.32 4.46 2dx6A1 LYS 28 HB2 0.15 -0.09 -0.08 -0.04 1.87 1.81 2dx6A1 LYS 28 HB3 0.08 -0.08 -0.11 -0.04 1.79 1.63 2dx6A1 LYS 28 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.33 2dx6A1 LYS 28 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 2dx6A1 LYS 28 HD2 0.03 0.13 -0.20 -0.04 1.69 1.61 2dx6A1 LYS 28 HD3 0.05 0.00 -0.14 -0.04 1.68 1.55 2dx6A1 LYS 28 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2dx6A1 LYS 28 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2dx6A1 LEU 29 H 0.02 0.26 0.02 -0.55 8.37 8.13 2dx6A1 LEU 29 HA 0.05 -0.01 0.44 -0.75 4.35 4.06 2dx6A1 LEU 29 HB2 0.03 0.01 0.14 -0.04 1.64 1.77 2dx6A1 LEU 29 HB3 0.04 0.11 -0.11 -0.04 1.64 1.65 2dx6A1 LEU 29 HG 0.03 0.09 -0.08 -0.04 1.64 1.64 2dx6A1 LEU 29 HD13 0.07 0.00 -0.11 -0.04 0.93 0.85 2dx6A1 LEU 29 HD23 0.14 -0.01 -0.19 -0.04 0.89 0.80 2dx6A1 GLY 30 H 0.04 0.17 -0.01 -0.55 8.43 8.08 2dx6A1 GLY 30 HA2 0.02 0.26 0.83 -0.51 4.01 4.61 2dx6A1 GLY 30 HA3 0.03 -0.05 0.27 -0.51 4.01 3.75 2dx6A1 ALA 31 H 0.03 0.10 0.11 -0.55 8.40 8.09 2dx6A1 ALA 31 HA 0.01 0.15 0.42 -0.75 4.34 4.17 2dx6A1 ALA 31 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2dx6A1 GLY 32 H 0.01 0.18 0.19 -0.55 8.43 8.26 2dx6A1 GLY 32 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2dx6A1 GLY 32 HA3 0.03 0.03 0.63 -0.51 4.01 4.19 2dx6A1 VAL 33 H 0.03 0.15 0.24 -0.55 8.24 8.10 2dx6A1 VAL 33 HA -0.08 0.15 0.56 -0.75 4.13 4.00 2dx6A1 VAL 33 HB 0.03 -0.00 0.15 -0.04 2.12 2.26 2dx6A1 VAL 33 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.83 2dx6A1 VAL 33 HG23 -0.38 0.02 0.08 -0.04 0.95 0.62 2dx6A1 ALA 34 H 0.02 0.13 -0.10 -0.55 8.40 7.89 2dx6A1 ALA 34 HA 0.01 0.05 0.30 -0.75 4.34 3.94 2dx6A1 ALA 34 HB3 0.04 0.09 -0.03 -0.04 1.41 1.47 2dx6A1 GLY 35 H 0.00 0.24 -0.79 -0.55 8.43 7.34 2dx6A1 GLY 35 HA2 0.01 0.09 0.28 -0.51 4.01 3.87 2dx6A1 GLY 35 HA3 -0.00 0.15 0.18 -0.51 4.01 3.83 2dx6A1 ALA 36 H -0.03 0.17 -0.23 -0.55 8.40 7.77 2dx6A1 ALA 36 HA -0.02 0.09 0.49 -0.75 4.34 4.14 2dx6A1 ALA 36 HB3 -0.06 0.01 0.10 -0.04 1.41 1.43 2dx6A1 ILE 37 H -0.02 0.61 -0.10 -0.55 8.25 8.19 2dx6A1 ILE 37 HA -0.02 0.04 0.35 -0.75 4.18 3.79 2dx6A1 ILE 37 HB 0.00 0.11 0.11 -0.04 1.89 2.08 2dx6A1 ILE 37 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.34 2dx6A1 ILE 37 HG13 -0.03 0.05 -0.12 -0.04 1.21 1.07 2dx6A1 ILE 37 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.68 2dx6A1 ILE 37 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.63 2dx6A1 LEU 38 H 0.01 0.58 -0.19 -0.55 8.37 8.22 2dx6A1 LEU 38 HA 0.02 0.02 0.30 -0.75 4.35 3.94 2dx6A1 LEU 38 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 2dx6A1 LEU 38 HB3 0.01 0.13 0.08 -0.04 1.64 1.82 2dx6A1 LEU 38 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 2dx6A1 LEU 38 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 2dx6A1 LEU 38 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2dx6A1 ARG 39 H -0.00 0.40 -0.35 -0.55 8.46 7.95 2dx6A1 ARG 39 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 2dx6A1 ARG 39 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 2dx6A1 ARG 39 HB3 -0.01 0.06 0.24 -0.04 1.80 2.05 2dx6A1 ARG 39 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.52 2dx6A1 ARG 39 HG3 -0.01 0.06 -0.35 -0.04 1.67 1.33 2dx6A1 ARG 39 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2dx6A1 ARG 39 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.15 2dx6A1 LYS 40 H -0.01 0.61 -0.03 -0.55 8.42 8.44 2dx6A1 LYS 40 HA -0.01 0.08 0.53 -0.75 4.32 4.16 2dx6A1 LYS 40 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 2dx6A1 LYS 40 HB3 -0.01 0.03 0.00 -0.04 1.79 1.77 2dx6A1 LYS 40 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2dx6A1 LYS 40 HG3 -0.02 0.09 0.07 -0.04 1.46 1.56 2dx6A1 LYS 40 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 2dx6A1 LYS 40 HD3 -0.02 -0.07 -0.07 -0.04 1.68 1.47 2dx6A1 LYS 40 HE2 -0.01 0.12 -0.06 -0.04 2.99 3.00 2dx6A1 LYS 40 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2dx6A1 GLY 41 H -0.00 0.64 -0.09 -0.55 8.43 8.44 2dx6A1 GLY 41 HA2 -0.00 0.03 0.52 -0.51 4.01 4.05 2dx6A1 GLY 41 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2dx6A1 GLY 42 H 0.00 0.60 -0.15 -0.55 8.43 8.34 2dx6A1 GLY 42 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 2dx6A1 GLY 42 HA3 0.00 0.11 0.84 -0.51 4.01 4.45 2dx6A1 PRO 43 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2dx6A1 PRO 43 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 2dx6A1 PRO 43 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2dx6A1 PRO 43 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2dx6A1 PRO 43 HG3 0.00 0.08 0.08 -0.04 2.03 2.14 2dx6A1 PRO 43 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 2dx6A1 PRO 43 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2dx6A1 SER 44 H 0.01 0.19 -0.37 -0.55 8.46 7.74 2dx6A1 SER 44 HA 0.01 0.05 0.37 -0.75 4.49 4.16 2dx6A1 SER 44 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2dx6A1 SER 44 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2dx6A1 ILE 45 H 0.02 0.42 -0.34 -0.55 8.25 7.80 2dx6A1 ILE 45 HA 0.05 0.09 0.32 -0.75 4.18 3.88 2dx6A1 ILE 45 HB 0.05 0.03 -0.00 -0.04 1.89 1.92 2dx6A1 ILE 45 HG12 0.05 0.14 -0.17 -0.04 1.49 1.48 2dx6A1 ILE 45 HG13 0.03 -0.00 -0.22 -0.04 1.21 0.98 2dx6A1 ILE 45 HG23 0.15 0.00 -0.18 -0.04 0.93 0.87 2dx6A1 ILE 45 HD13 0.03 0.03 -0.20 -0.04 0.88 0.69 2dx6A1 GLN 46 H 0.02 0.20 -0.14 -0.55 8.47 8.00 2dx6A1 GLN 46 HA -0.01 0.07 0.47 -0.75 4.36 4.13 2dx6A1 GLN 46 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2dx6A1 GLN 46 HB3 0.00 0.10 0.11 -0.04 2.02 2.20 2dx6A1 GLN 46 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 2dx6A1 GLN 46 HG3 -0.00 0.02 -0.11 -0.04 2.39 2.26 2dx6A1 GLN 46 HE21 -0.02 0.38 0.16 -0.04 6.97 7.44 2dx6A1 GLN 46 HE22 -0.02 -0.08 0.14 -0.04 7.69 7.69 2dx6A1 GLU 47 H 0.00 0.48 -0.20 -0.55 8.60 8.34 2dx6A1 GLU 47 HA -0.00 0.02 0.43 -0.75 4.29 3.98 2dx6A1 GLU 47 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 2dx6A1 GLU 47 HB3 0.00 -0.01 0.01 -0.04 1.99 1.94 2dx6A1 GLU 47 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 2dx6A1 GLU 47 HG3 0.00 0.09 0.01 -0.04 2.34 2.40 2dx6A1 GLU 48 H 0.01 0.59 -0.04 -0.55 8.60 8.61 2dx6A1 GLU 48 HA 0.00 0.02 0.45 -0.75 4.29 4.01 2dx6A1 GLU 48 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 2dx6A1 GLU 48 HB3 0.02 -0.01 0.13 -0.04 1.99 2.10 2dx6A1 GLU 48 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 2dx6A1 GLU 48 HG3 0.02 0.45 0.18 -0.04 2.34 2.95 2dx6A1 CYS 49 H -0.04 0.45 -0.22 -0.55 8.50 8.14 2dx6A1 CYS 49 HA -0.12 0.00 0.35 -0.75 4.58 4.06 2dx6A1 CYS 49 HB2 -0.08 0.03 0.24 -0.04 2.97 3.12 2dx6A1 CYS 49 HB3 -0.12 0.09 0.04 -0.04 2.97 2.95 2dx6A1 ASP 50 H -0.02 0.53 -0.21 -0.55 8.40 8.15 2dx6A1 ASP 50 HA -0.01 -0.02 0.41 -0.75 4.63 4.25 2dx6A1 ASP 50 HB2 -0.01 0.14 0.21 -0.04 2.71 3.01 2dx6A1 ASP 50 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 2dx6A1 ARG 51 H -0.01 0.48 -0.07 -0.55 8.46 8.31 2dx6A1 ARG 51 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 2dx6A1 ARG 51 HB2 -0.00 0.14 0.17 -0.04 1.90 2.17 2dx6A1 ARG 51 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 2dx6A1 ARG 51 HG2 -0.00 -0.07 0.05 -0.04 1.67 1.61 2dx6A1 ARG 51 HG3 -0.00 0.20 0.09 -0.04 1.67 1.92 2dx6A1 ARG 51 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2dx6A1 ARG 51 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2dx6A1 ILE 52 H -0.02 0.36 -0.37 -0.55 8.25 7.67 2dx6A1 ILE 52 HA -0.01 -0.03 0.50 -0.75 4.18 3.89 2dx6A1 ILE 52 HB -0.04 0.11 0.15 -0.04 1.89 2.07 2dx6A1 ILE 52 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2dx6A1 ILE 52 HG13 -0.01 0.08 0.04 -0.04 1.21 1.28 2dx6A1 ILE 52 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.75 2dx6A1 ILE 52 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.77 2dx6A1 GLY 53 H -0.02 0.41 -0.03 -0.55 8.43 8.25 2dx6A1 GLY 53 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 2dx6A1 GLY 53 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 2dx6A1 LYS 54 H 0.03 0.00 0.14 -0.55 8.42 8.04 2dx6A1 LYS 54 HA 0.04 0.09 0.43 -0.75 4.32 4.13 2dx6A1 LYS 54 HB2 0.09 0.00 0.07 -0.04 1.87 1.99 2dx6A1 LYS 54 HB3 0.10 -0.08 0.15 -0.04 1.79 1.91 2dx6A1 LYS 54 HG2 0.03 -0.02 0.07 -0.04 1.46 1.51 2dx6A1 LYS 54 HG3 0.03 0.05 -0.27 -0.04 1.46 1.23 2dx6A1 LYS 54 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2dx6A1 LYS 54 HD3 0.07 -0.04 0.01 -0.04 1.68 1.67 2dx6A1 LYS 54 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2dx6A1 LYS 54 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 2dx6A1 ILE 55 H -0.02 0.52 0.29 -0.55 8.25 8.49 2dx6A1 ILE 55 HA -0.00 0.20 0.75 -0.75 4.18 4.37 2dx6A1 ILE 55 HB -0.01 -0.12 0.10 -0.04 1.89 1.82 2dx6A1 ILE 55 HG12 -0.04 0.09 -0.04 -0.04 1.49 1.47 2dx6A1 ILE 55 HG13 -0.04 -0.06 -0.38 -0.04 1.21 0.69 2dx6A1 ILE 55 HG23 -0.01 0.07 -0.22 -0.04 0.93 0.73 2dx6A1 ILE 55 HD13 -0.01 -0.03 -0.27 -0.04 0.88 0.52 2dx6A1 ARG 56 H -0.01 0.18 0.11 -0.55 8.46 8.18 2dx6A1 ARG 56 HA -0.02 0.11 0.82 -0.75 4.34 4.50 2dx6A1 ARG 56 HB2 -0.01 0.02 0.02 -0.04 1.90 1.88 2dx6A1 ARG 56 HB3 -0.01 0.05 0.03 -0.04 1.80 1.82 2dx6A1 ARG 56 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.51 2dx6A1 ARG 56 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.64 2dx6A1 ARG 56 HD2 0.00 0.03 -0.17 -0.04 3.22 3.04 2dx6A1 ARG 56 HD3 0.00 0.03 -0.10 -0.04 3.22 3.12 2dx6A1 VAL 57 H -0.04 0.08 0.09 -0.55 8.24 7.82 2dx6A1 VAL 57 HA -0.06 0.01 0.31 -0.75 4.13 3.64 2dx6A1 VAL 57 HB -0.03 0.02 -0.01 -0.04 2.12 2.06 2dx6A1 VAL 57 HG13 -0.03 0.02 -0.35 -0.04 0.97 0.58 2dx6A1 VAL 57 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.65 2dx6A1 GLY 58 H -0.02 0.76 0.32 -0.55 8.43 8.94 2dx6A1 GLY 58 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dx6A1 GLY 58 HA3 -0.01 0.11 0.69 -0.51 4.01 4.30 2dx6A1 GLU 59 H -0.01 0.43 -0.10 -0.55 8.60 8.37 2dx6A1 GLU 59 HA 0.00 0.19 0.78 -0.75 4.29 4.50 2dx6A1 GLU 59 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2dx6A1 GLU 59 HB3 -0.00 0.01 0.16 -0.04 1.99 2.11 2dx6A1 GLU 59 HG2 -0.00 0.04 -0.07 -0.04 2.34 2.26 2dx6A1 GLU 59 HG3 -0.01 0.04 -0.17 -0.04 2.34 2.16 2dx6A1 ALA 60 H 0.00 0.27 0.20 -0.55 8.40 8.33 2dx6A1 ALA 60 HA 0.02 0.32 1.03 -0.75 4.34 4.95 2dx6A1 ALA 60 HB3 0.00 0.00 -0.24 -0.04 1.41 1.13 2dx6A1 ALA 61 H 0.06 0.50 0.33 -0.55 8.40 8.74 2dx6A1 ALA 61 HA 0.01 0.18 0.89 -0.75 4.34 4.67 2dx6A1 ALA 61 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2dx6A1 VAL 62 H 0.02 0.22 0.18 -0.55 8.24 8.11 2dx6A1 VAL 62 HA 0.07 0.24 1.16 -0.75 4.13 4.85 2dx6A1 VAL 62 HB -0.04 0.01 0.09 -0.04 2.12 2.13 2dx6A1 VAL 62 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 2dx6A1 VAL 62 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.69 2dx6A1 THR 63 H 0.15 0.54 0.38 -0.55 8.28 8.81 2dx6A1 THR 63 HA 0.11 0.15 0.73 -0.75 4.39 4.63 2dx6A1 THR 63 HB 0.09 -0.11 0.20 -0.04 4.32 4.46 2dx6A1 THR 63 HG23 0.04 0.01 -0.30 -0.04 1.22 0.93 2dx6A1 GLY 64 H 0.09 0.06 0.18 -0.55 8.43 8.21 2dx6A1 GLY 64 HA2 0.07 0.31 0.69 -0.51 4.01 4.57 2dx6A1 GLY 64 HA3 0.04 -0.01 0.41 -0.51 4.01 3.93 2dx6A1 ALA 65 H -0.03 0.42 0.09 -0.55 8.40 8.34 2dx6A1 ALA 65 HA 0.02 0.10 0.71 -0.75 4.34 4.42 2dx6A1 ALA 65 HB3 -0.01 0.06 -0.37 -0.04 1.41 1.05 2dx6A1 GLY 66 H 0.00 -0.02 -0.19 -0.55 8.43 7.67 2dx6A1 GLY 66 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.77 2dx6A1 GLY 66 HA3 0.00 0.17 0.42 -0.51 4.01 4.09 2dx6A1 ASN 67 H -0.01 0.60 0.44 -0.55 8.53 9.02 2dx6A1 ASN 67 HA -0.01 0.08 0.57 -0.75 4.76 4.64 2dx6A1 ASN 67 HB2 -0.01 0.24 0.21 -0.04 2.88 3.29 2dx6A1 ASN 67 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.89 2dx6A1 ASN 67 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 2dx6A1 ASN 67 HD22 -0.01 0.09 0.02 -0.04 7.74 7.80 2dx6A1 LEU 68 H -0.01 0.52 -0.31 -0.55 8.37 8.02 2dx6A1 LEU 68 HA -0.01 0.06 0.51 -0.75 4.35 4.16 2dx6A1 LEU 68 HB2 -0.01 0.06 0.00 -0.04 1.64 1.66 2dx6A1 LEU 68 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 2dx6A1 LEU 68 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2dx6A1 LEU 68 HD13 -0.01 -0.06 -0.04 -0.04 0.93 0.78 2dx6A1 LEU 68 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2dx6A1 PRO 69 HA -0.03 0.03 0.40 -0.51 4.44 4.33 2dx6A1 PRO 69 HB2 -0.04 0.20 0.05 -0.04 2.28 2.45 2dx6A1 PRO 69 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 2dx6A1 PRO 69 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 2dx6A1 PRO 69 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 2dx6A1 PRO 69 HD2 0.00 0.21 0.24 -0.04 3.68 4.09 2dx6A1 PRO 69 HD3 -0.01 0.10 0.27 -0.04 3.65 3.97 2dx6A1 VAL 70 H -0.00 0.00 -0.30 -0.55 8.24 7.39 2dx6A1 VAL 70 HA -0.03 0.27 0.43 -0.75 4.13 4.04 2dx6A1 VAL 70 HB 0.07 -0.04 -0.32 -0.04 2.12 1.79 2dx6A1 VAL 70 HG13 0.15 -0.01 -0.32 -0.04 0.97 0.76 2dx6A1 VAL 70 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.64 2dx6A1 ARG 71 H -0.05 0.43 0.27 -0.55 8.46 8.56 2dx6A1 ARG 71 HA -0.19 0.16 0.77 -0.75 4.34 4.32 2dx6A1 ARG 71 HB2 -0.22 -0.00 0.15 -0.04 1.90 1.78 2dx6A1 ARG 71 HB3 -0.28 0.15 0.30 -0.04 1.80 1.93 2dx6A1 ARG 71 HG2 -0.85 -0.01 0.01 -0.04 1.67 0.77 2dx6A1 ARG 71 HG3 -1.53 -0.04 -0.23 -0.04 1.67 -0.17 2dx6A1 ARG 71 HD2 -0.30 -0.01 0.12 -0.04 3.22 2.99 2dx6A1 ARG 71 HD3 -0.23 0.02 0.06 -0.04 3.22 3.03 2dx6A1 TYR 72 H 0.05 0.36 0.36 -0.55 8.29 8.51 2dx6A1 TYR 72 HA 0.00 0.24 1.08 -0.75 4.56 5.13 2dx6A1 TYR 72 HB2 -0.01 -0.09 -0.06 -0.04 3.06 2.86 2dx6A1 TYR 72 HB3 -0.01 0.04 0.01 -0.04 2.98 2.99 2dx6A1 TYR 72 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 2dx6A1 TYR 72 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 2dx6A1 VAL 73 H 0.12 0.68 0.15 -0.55 8.24 8.65 2dx6A1 VAL 73 HA -0.09 0.19 0.88 -0.75 4.13 4.35 2dx6A1 VAL 73 HB -0.02 0.07 0.02 -0.04 2.12 2.15 2dx6A1 VAL 73 HG13 -0.58 -0.04 -0.25 -0.04 0.97 0.06 2dx6A1 VAL 73 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 2dx6A1 ILE 74 H -0.19 0.68 0.29 -0.55 8.25 8.49 2dx6A1 ILE 74 HA -0.06 0.22 0.88 -0.75 4.18 4.46 2dx6A1 ILE 74 HB -0.23 -0.05 0.10 -0.04 1.89 1.67 2dx6A1 ILE 74 HG12 -0.09 0.04 -0.16 -0.04 1.49 1.24 2dx6A1 ILE 74 HG13 -0.07 -0.05 -0.25 -0.04 1.21 0.80 2dx6A1 ILE 74 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.62 2dx6A1 ILE 74 HD13 -0.09 0.03 -0.16 -0.04 0.88 0.62 2dx6A1 HIS 75 H 0.11 0.95 0.33 -0.55 8.41 9.24 2dx6A1 HIS 75 HA -0.05 0.03 0.79 -0.75 4.63 4.65 2dx6A1 HIS 75 HB2 -0.02 0.02 0.20 -0.04 3.26 3.42 2dx6A1 HIS 75 HB3 -0.02 -0.07 -0.04 -0.04 3.20 3.02 2dx6A1 HIS 75 HD2 -0.01 0.24 -0.07 -0.04 6.97 7.09 2dx6A1 HIS 75 HE1 -0.00 -0.04 -0.15 -0.04 7.75 7.51 2dx6A1 ALA 76 H -0.03 0.51 0.32 -0.55 8.40 8.65 2dx6A1 ALA 76 HA 0.01 0.24 0.83 -0.75 4.34 4.66 2dx6A1 ALA 76 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 2dx6A1 ALA 77 H 0.00 0.78 0.21 -0.55 8.40 8.85 2dx6A1 ALA 77 HA -0.03 0.07 0.19 -0.75 4.34 3.83 2dx6A1 ALA 77 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.23 2dx6A1 VAL 78 H -0.02 0.55 0.39 -0.55 8.24 8.62 2dx6A1 VAL 78 HA -0.01 0.22 0.76 -0.75 4.13 4.34 2dx6A1 VAL 78 HB 0.01 0.06 -0.02 -0.04 2.12 2.13 2dx6A1 VAL 78 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2dx6A1 VAL 78 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.81 2dx6A1 LEU 79 H -0.06 0.28 0.18 -0.55 8.37 8.22 2dx6A1 LEU 79 HA -0.04 0.34 0.43 -0.75 4.35 4.33 2dx6A1 LEU 79 HB2 -0.01 -0.00 0.20 -0.04 1.64 1.79 2dx6A1 LEU 79 HB3 -0.01 0.10 -0.08 -0.04 1.64 1.60 2dx6A1 LEU 79 HG -0.01 -0.05 -0.16 -0.04 1.64 1.37 2dx6A1 LEU 79 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2dx6A1 LEU 79 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2dx6A1 GLY 80 H -0.03 0.49 0.11 -0.55 8.43 8.46 2dx6A1 GLY 80 HA2 -0.01 0.07 0.35 -0.51 4.01 3.90 2dx6A1 GLY 80 HA3 -0.39 -0.06 0.94 -0.51 4.01 4.00 2dx6A1 ASP 81 H -0.15 0.12 0.09 -0.55 8.40 7.91 2dx6A1 ASP 81 HA 0.11 0.12 0.42 -0.75 4.63 4.52 2dx6A1 ASP 81 HB2 0.00 -0.04 0.09 -0.04 2.71 2.71 2dx6A1 ASP 81 HB3 0.05 0.07 0.11 -0.04 2.70 2.88 2dx6A1 GLU 82 H -0.03 -0.03 -0.61 -0.55 8.60 7.38 2dx6A1 GLU 82 HA 0.01 0.23 0.69 -0.75 4.29 4.46 2dx6A1 GLU 82 HB2 -0.02 -0.12 -0.10 -0.04 2.09 1.81 2dx6A1 GLU 82 HB3 -0.01 0.11 -0.02 -0.04 1.99 2.03 2dx6A1 GLU 82 HG2 0.00 0.09 -0.03 -0.04 2.34 2.36 2dx6A1 GLU 82 HG3 -0.00 -0.10 -0.60 -0.04 2.34 1.60 2dx6A1 PRO 83 HA 0.01 -0.03 0.58 -0.51 4.44 4.49 2dx6A1 PRO 83 HB2 0.01 0.15 0.02 -0.04 2.28 2.42 2dx6A1 PRO 83 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2dx6A1 PRO 83 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2dx6A1 PRO 83 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dx6A1 PRO 83 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2dx6A1 PRO 83 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 2dx6A1 ALA 84 H 0.00 0.06 0.24 -0.55 8.40 8.16 2dx6A1 ALA 84 HA -0.00 0.26 0.59 -0.75 4.34 4.43 2dx6A1 ALA 84 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 2dx6A1 SER 85 H -0.00 0.23 0.32 -0.55 8.46 8.47 2dx6A1 SER 85 HA -0.00 0.21 0.56 -0.75 4.49 4.50 2dx6A1 SER 85 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.05 2dx6A1 SER 85 HB3 -0.00 0.26 -0.13 -0.04 3.93 4.02 2dx6A1 LEU 86 H -0.00 0.26 0.17 -0.55 8.37 8.24 2dx6A1 LEU 86 HA -0.01 0.12 0.44 -0.75 4.35 4.14 2dx6A1 LEU 86 HB2 -0.01 0.00 0.11 -0.04 1.64 1.71 2dx6A1 LEU 86 HB3 -0.01 0.09 0.05 -0.04 1.64 1.74 2dx6A1 LEU 86 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 2dx6A1 LEU 86 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 2dx6A1 LEU 86 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 2dx6A1 GLU 87 H -0.00 0.06 -0.21 -0.55 8.60 7.90 2dx6A1 GLU 87 HA -0.00 0.15 0.49 -0.75 4.29 4.17 2dx6A1 GLU 87 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 2dx6A1 GLU 87 HB3 -0.00 0.08 0.00 -0.04 1.99 2.03 2dx6A1 GLU 87 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 2dx6A1 GLU 87 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 2dx6A1 THR 88 H -0.00 0.06 -0.14 -0.55 8.28 7.64 2dx6A1 THR 88 HA -0.00 0.12 0.42 -0.75 4.39 4.16 2dx6A1 THR 88 HB -0.01 0.00 0.04 -0.04 4.32 4.32 2dx6A1 THR 88 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2dx6A1 VAL 89 H -0.00 0.42 -0.27 -0.55 8.24 7.84 2dx6A1 VAL 89 HA 0.01 -0.02 0.38 -0.75 4.13 3.75 2dx6A1 VAL 89 HB -0.00 0.05 0.17 -0.04 2.12 2.30 2dx6A1 VAL 89 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2dx6A1 VAL 89 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 2dx6A1 ARG 90 H -0.00 0.56 -0.05 -0.55 8.46 8.41 2dx6A1 ARG 90 HA -0.01 0.06 0.44 -0.75 4.34 4.07 2dx6A1 ARG 90 HB2 -0.01 0.05 0.19 -0.04 1.90 2.09 2dx6A1 ARG 90 HB3 -0.01 0.04 0.19 -0.04 1.80 1.99 2dx6A1 ARG 90 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.48 2dx6A1 ARG 90 HG3 -0.02 0.05 0.08 -0.04 1.67 1.74 2dx6A1 ARG 90 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2dx6A1 ARG 90 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dx6A1 LYS 91 H 0.00 0.46 -0.15 -0.55 8.42 8.17 2dx6A1 LYS 91 HA 0.00 0.03 0.41 -0.75 4.32 4.01 2dx6A1 LYS 91 HB2 0.00 0.01 0.18 -0.04 1.87 2.03 2dx6A1 LYS 91 HB3 0.00 0.08 0.07 -0.04 1.79 1.90 2dx6A1 LYS 91 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2dx6A1 LYS 91 HG3 -0.00 0.15 0.10 -0.04 1.46 1.67 2dx6A1 LYS 91 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 2dx6A1 LYS 91 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2dx6A1 LYS 91 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2dx6A1 LYS 91 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2dx6A1 ALA 92 H 0.01 0.54 -0.14 -0.55 8.40 8.27 2dx6A1 ALA 92 HA 0.02 0.16 0.26 -0.75 4.34 4.03 2dx6A1 ALA 92 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 2dx6A1 THR 93 H 0.04 0.61 -0.26 -0.55 8.28 8.12 2dx6A1 THR 93 HA 0.23 -0.04 0.34 -0.75 4.39 4.16 2dx6A1 THR 93 HB -0.01 0.14 0.15 -0.04 4.32 4.57 2dx6A1 THR 93 HG23 -0.16 -0.01 -0.19 -0.04 1.22 0.82 2dx6A1 LYS 94 H 0.02 0.62 -0.08 -0.55 8.42 8.43 2dx6A1 LYS 94 HA 0.01 0.03 0.34 -0.75 4.32 3.95 2dx6A1 LYS 94 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2dx6A1 LYS 94 HB3 0.01 0.11 0.16 -0.04 1.79 2.02 2dx6A1 LYS 94 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 2dx6A1 LYS 94 HG3 0.00 0.01 0.03 -0.04 1.46 1.45 2dx6A1 LYS 94 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2dx6A1 LYS 94 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.61 2dx6A1 LYS 94 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dx6A1 LYS 94 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2dx6A1 SER 95 H 0.03 0.62 -0.23 -0.55 8.46 8.33 2dx6A1 SER 95 HA 0.02 0.00 0.39 -0.75 4.49 4.15 2dx6A1 SER 95 HB2 0.02 0.08 0.02 -0.04 3.95 4.04 2dx6A1 SER 95 HB3 0.01 -0.19 0.03 -0.04 3.93 3.74 2dx6A1 ALA 96 H 0.09 0.64 -0.22 -0.55 8.40 8.35 2dx6A1 ALA 96 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 2dx6A1 ALA 96 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 2dx6A1 LEU 97 H 0.16 0.65 -0.18 -0.55 8.37 8.45 2dx6A1 LEU 97 HA 0.17 -0.02 0.34 -0.75 4.35 4.10 2dx6A1 LEU 97 HB2 0.04 0.14 0.10 -0.04 1.64 1.88 2dx6A1 LEU 97 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 2dx6A1 LEU 97 HG 0.08 0.03 -0.05 -0.04 1.64 1.66 2dx6A1 LEU 97 HD13 -0.09 -0.01 -0.28 -0.04 0.93 0.50 2dx6A1 LEU 97 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 2dx6A1 GLU 98 H 0.04 0.61 -0.20 -0.55 8.60 8.51 2dx6A1 GLU 98 HA 0.01 0.01 0.39 -0.75 4.29 3.95 2dx6A1 GLU 98 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 2dx6A1 GLU 98 HB3 0.01 0.14 0.19 -0.04 1.99 2.30 2dx6A1 GLU 98 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.25 2dx6A1 GLU 98 HG3 -0.00 -0.01 -0.27 -0.04 2.34 2.02 2dx6A1 LYS 99 H 0.01 0.49 -0.29 -0.55 8.42 8.08 2dx6A1 LYS 99 HA -0.03 0.02 0.39 -0.75 4.32 3.95 2dx6A1 LYS 99 HB2 -0.03 0.13 0.06 -0.04 1.87 1.99 2dx6A1 LYS 99 HB3 -0.06 -0.08 -0.09 -0.04 1.79 1.52 2dx6A1 LYS 99 HG2 -0.01 0.20 0.01 -0.04 1.46 1.62 2dx6A1 LYS 99 HG3 -0.02 -0.11 -0.20 -0.04 1.46 1.10 2dx6A1 LYS 99 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.49 2dx6A1 LYS 99 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2dx6A1 LYS 99 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2dx6A1 LYS 99 HE3 -0.01 0.15 -0.10 -0.04 2.99 2.99 2dx6A1 ALA 100 H 0.02 0.52 -0.20 -0.55 8.40 8.19 2dx6A1 ALA 100 HA -0.02 -0.04 0.29 -0.75 4.34 3.81 2dx6A1 ALA 100 HB3 0.06 0.02 -0.02 -0.04 1.41 1.44 2dx6A1 VAL 101 H 0.02 0.62 -0.17 -0.55 8.24 8.16 2dx6A1 VAL 101 HA 0.02 0.06 0.40 -0.75 4.13 3.85 2dx6A1 VAL 101 HB 0.01 0.10 0.14 -0.04 2.12 2.32 2dx6A1 VAL 101 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2dx6A1 VAL 101 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 2dx6A1 GLU 102 H -0.01 0.48 -0.16 -0.55 8.60 8.36 2dx6A1 GLU 102 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2dx6A1 GLU 102 HB2 -0.03 0.10 0.11 -0.04 2.09 2.23 2dx6A1 GLU 102 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 2dx6A1 GLU 102 HG2 -0.01 -0.08 0.05 -0.04 2.34 2.26 2dx6A1 GLU 102 HG3 -0.01 0.44 0.18 -0.04 2.34 2.91 2dx6A1 LEU 103 H -0.04 0.38 -0.40 -0.55 8.37 7.76 2dx6A1 LEU 103 HA -0.05 0.08 0.61 -0.75 4.35 4.24 2dx6A1 LEU 103 HB2 -0.10 0.01 -0.00 -0.04 1.64 1.50 2dx6A1 LEU 103 HB3 -0.17 -0.06 0.07 -0.04 1.64 1.44 2dx6A1 LEU 103 HG -0.16 0.39 -0.00 -0.04 1.64 1.83 2dx6A1 LEU 103 HD13 -0.67 -0.05 -0.11 -0.04 0.93 0.06 2dx6A1 LEU 103 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.55 2dx6A1 GLY 104 H 0.00 0.45 -0.48 -0.55 8.43 7.86 2dx6A1 GLY 104 HA2 0.02 0.08 0.31 -0.51 4.01 3.90 2dx6A1 GLY 104 HA3 0.02 -0.04 0.36 -0.51 4.01 3.85 2dx6A1 LEU 105 H 0.03 0.41 -0.12 -0.55 8.37 8.14 2dx6A1 LEU 105 HA 0.08 0.03 0.40 -0.75 4.35 4.11 2dx6A1 LEU 105 HB2 0.07 0.01 -0.11 -0.04 1.64 1.56 2dx6A1 LEU 105 HB3 0.10 -0.15 -0.01 -0.04 1.64 1.54 2dx6A1 LEU 105 HG -0.00 0.15 -0.02 -0.04 1.64 1.73 2dx6A1 LEU 105 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 2dx6A1 LEU 105 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 2dx6A1 LYS 106 H 0.08 -0.04 0.23 -0.55 8.42 8.14 2dx6A1 LYS 106 HA 0.06 0.39 1.01 -0.75 4.32 5.03 2dx6A1 LYS 106 HB2 0.05 -0.10 0.11 -0.04 1.87 1.90 2dx6A1 LYS 106 HB3 0.05 0.02 0.15 -0.04 1.79 1.97 2dx6A1 LYS 106 HG2 0.04 0.15 -0.03 -0.04 1.46 1.57 2dx6A1 LYS 106 HG3 0.04 0.08 -0.20 -0.04 1.46 1.35 2dx6A1 LYS 106 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 2dx6A1 LYS 106 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 2dx6A1 LYS 106 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2dx6A1 LYS 106 HE3 0.03 0.09 0.00 -0.04 2.99 3.07 2dx6A1 THR 107 H 0.12 -0.01 0.18 -0.55 8.28 8.02 2dx6A1 THR 107 HA 0.17 0.46 0.95 -0.75 4.39 5.21 2dx6A1 THR 107 HB 0.33 0.06 0.05 -0.04 4.32 4.72 2dx6A1 THR 107 HG23 0.08 0.02 -0.15 -0.04 1.22 1.14 2dx6A1 VAL 108 H 0.18 0.68 0.29 -0.55 8.24 8.85 2dx6A1 VAL 108 HA 0.18 0.22 0.96 -0.75 4.13 4.73 2dx6A1 VAL 108 HB 0.20 0.02 -0.10 -0.04 2.12 2.21 2dx6A1 VAL 108 HG13 -0.10 0.00 -0.29 -0.04 0.97 0.54 2dx6A1 VAL 108 HG23 0.11 -0.02 -0.35 -0.04 0.95 0.65 2dx6A1 ALA 109 H -0.26 0.51 0.34 -0.55 8.40 8.44 2dx6A1 ALA 109 HA -0.22 0.30 1.09 -0.75 4.34 4.76 2dx6A1 ALA 109 HB3 -1.06 -0.03 0.06 -0.04 1.41 0.35 2dx6A1 PHE 110 H 0.18 0.77 0.41 -0.55 8.34 9.14 2dx6A1 PHE 110 HA -0.08 0.11 0.99 -0.75 4.62 4.89 2dx6A1 PHE 110 HB2 -0.04 0.02 0.04 -0.04 3.15 3.13 2dx6A1 PHE 110 HB3 -0.05 0.13 -0.00 -0.04 3.06 3.10 2dx6A1 PHE 110 HD2 -0.05 -0.02 -0.22 -0.04 7.28 6.96 2dx6A1 PHE 110 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.19 2dx6A1 PHE 110 HZ -0.02 0.00 -0.25 -0.04 7.32 7.01 2dx6A1 PRO 111 HA -0.06 0.20 0.72 -0.51 4.44 4.79 2dx6A1 PRO 111 HB2 -0.11 -0.09 0.04 -0.04 2.28 2.08 2dx6A1 PRO 111 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2dx6A1 PRO 111 HG2 0.01 -0.07 -0.25 -0.04 2.03 1.68 2dx6A1 PRO 111 HG3 0.01 -0.04 -0.01 -0.04 2.03 1.94 2dx6A1 PRO 111 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2dx6A1 PRO 111 HD3 -0.08 0.36 0.19 -0.04 3.65 4.08 2dx6A1 LEU 112 H -0.26 0.11 0.12 -0.55 8.37 7.79 2dx6A1 LEU 112 HA -0.04 0.24 0.57 -0.75 4.35 4.37 2dx6A1 LEU 112 HB2 -0.15 -0.14 0.21 -0.04 1.64 1.51 2dx6A1 LEU 112 HB3 -0.06 0.04 0.03 -0.04 1.64 1.60 2dx6A1 LEU 112 HG -0.11 0.12 0.00 -0.04 1.64 1.61 2dx6A1 LEU 112 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.82 2dx6A1 LEU 112 HD23 -0.05 0.04 -0.09 -0.04 0.89 0.75 2dx6A1 LEU 113 H 0.03 0.45 0.03 -0.55 8.37 8.33 2dx6A1 LEU 113 HA 0.01 -0.14 0.30 -0.75 4.35 3.77 2dx6A1 LEU 113 HB2 0.04 0.09 0.07 -0.04 1.64 1.79 2dx6A1 LEU 113 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 2dx6A1 LEU 113 HG 0.12 0.18 0.02 -0.04 1.64 1.92 2dx6A1 LEU 113 HD13 0.14 0.03 -0.09 -0.04 0.93 0.96 2dx6A1 LEU 113 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2dx6A1 GLY 114 H 0.01 0.03 0.16 -0.55 8.43 8.09 2dx6A1 GLY 114 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 2dx6A1 GLY 114 HA3 0.00 0.24 0.46 -0.51 4.01 4.20 2dx6A1 THR 115 H -0.01 0.48 -0.26 -0.55 8.28 7.94 2dx6A1 THR 115 HA 0.00 0.28 0.69 -0.75 4.39 4.61 2dx6A1 THR 115 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 2dx6A1 THR 115 HG23 -0.02 0.05 -0.30 -0.04 1.22 0.90 2dx6A1 GLY 116 H 0.03 -0.08 -0.19 -0.55 8.43 7.64 2dx6A1 GLY 116 HA2 0.07 0.27 0.74 -0.51 4.01 4.58 2dx6A1 GLY 116 HA3 0.08 -0.10 0.40 -0.51 4.01 3.88 2dx6A1 VAL 117 H 0.05 0.07 0.10 -0.55 8.24 7.91 2dx6A1 VAL 117 HA 0.03 0.13 0.34 -0.75 4.13 3.88 2dx6A1 VAL 117 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 2dx6A1 VAL 117 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 2dx6A1 VAL 117 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 2dx6A1 GLY 118 H 0.02 -0.17 -0.42 -0.55 8.43 7.32 2dx6A1 GLY 118 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2dx6A1 GLY 118 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 2dx6A1 GLY 119 H 0.02 0.27 -0.68 -0.55 8.43 7.49 2dx6A1 GLY 119 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 2dx6A1 GLY 119 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2dx6A1 LEU 120 H 0.01 0.54 -0.18 -0.55 8.37 8.18 2dx6A1 LEU 120 HA 0.00 0.14 0.57 -0.75 4.35 4.31 2dx6A1 LEU 120 HB2 -0.00 -0.06 -0.29 -0.04 1.64 1.26 2dx6A1 LEU 120 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 2dx6A1 LEU 120 HG 0.00 0.13 -0.20 -0.04 1.64 1.53 2dx6A1 LEU 120 HD13 -0.00 -0.06 -0.28 -0.04 0.93 0.54 2dx6A1 LEU 120 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 2dx6A1 PRO 121 HA -0.00 0.07 0.54 -0.51 4.44 4.54 2dx6A1 PRO 121 HB2 -0.01 -0.13 0.02 -0.04 2.28 2.13 2dx6A1 PRO 121 HB3 -0.00 0.12 0.12 -0.04 2.02 2.22 2dx6A1 PRO 121 HG2 -0.01 -0.09 0.12 -0.04 2.03 2.01 2dx6A1 PRO 121 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 2dx6A1 PRO 121 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2dx6A1 PRO 121 HD3 -0.00 0.24 0.20 -0.04 3.65 4.05 2dx6A1 VAL 122 H -0.01 0.18 0.19 -0.55 8.24 8.05 2dx6A1 VAL 122 HA -0.02 0.09 0.34 -0.75 4.13 3.79 2dx6A1 VAL 122 HB -0.01 -0.02 0.16 -0.04 2.12 2.20 2dx6A1 VAL 122 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2dx6A1 VAL 122 HG23 -0.02 0.01 0.10 -0.04 0.95 1.00 2dx6A1 GLU 123 H -0.01 0.08 -0.09 -0.55 8.60 8.03 2dx6A1 GLU 123 HA -0.02 0.15 0.36 -0.75 4.29 4.04 2dx6A1 GLU 123 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.04 2dx6A1 GLU 123 HB3 -0.01 0.12 -0.01 -0.04 1.99 2.05 2dx6A1 GLU 123 HG2 -0.01 -0.13 0.06 -0.04 2.34 2.22 2dx6A1 GLU 123 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2dx6A1 ALA 124 H -0.01 0.05 -0.24 -0.55 8.40 7.65 2dx6A1 ALA 124 HA -0.01 0.12 0.43 -0.75 4.34 4.12 2dx6A1 ALA 124 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2dx6A1 VAL 125 H -0.02 0.47 -0.18 -0.55 8.24 7.96 2dx6A1 VAL 125 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 2dx6A1 VAL 125 HB -0.02 0.02 -0.00 -0.04 2.12 2.07 2dx6A1 VAL 125 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 2dx6A1 VAL 125 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 2dx6A1 ALA 126 H -0.03 0.59 -0.10 -0.55 8.40 8.32 2dx6A1 ALA 126 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 2dx6A1 ALA 126 HB3 -0.03 0.00 0.05 -0.04 1.41 1.38 2dx6A1 ARG 127 H -0.03 0.30 -0.30 -0.55 8.46 7.89 2dx6A1 ARG 127 HA -0.03 0.09 0.36 -0.75 4.34 4.01 2dx6A1 ARG 127 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2dx6A1 ARG 127 HB3 -0.02 0.05 0.16 -0.04 1.80 1.95 2dx6A1 ARG 127 HG2 -0.02 -0.01 -0.29 -0.04 1.67 1.30 2dx6A1 ARG 127 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 2dx6A1 ARG 127 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2dx6A1 ARG 127 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2dx6A1 VAL 128 H -0.03 0.41 -0.14 -0.55 8.24 7.93 2dx6A1 VAL 128 HA -0.03 0.01 0.28 -0.75 4.13 3.64 2dx6A1 VAL 128 HB -0.02 0.10 0.17 -0.04 2.12 2.32 2dx6A1 VAL 128 HG13 -0.02 -0.00 0.09 -0.04 0.97 1.00 2dx6A1 VAL 128 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 2dx6A1 LEU 130 HA -0.09 -0.13 0.29 -0.75 4.35 3.66 2dx6A1 LEU 130 HB2 -0.05 0.13 0.08 -0.04 1.64 1.76 2dx6A1 LEU 130 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 2dx6A1 LEU 130 HG -0.06 0.01 0.08 -0.04 1.64 1.62 2dx6A1 LEU 130 HD13 -0.04 0.01 -0.26 -0.04 0.93 0.61 2dx6A1 LEU 130 HD23 -0.06 -0.04 -0.04 -0.04 0.89 0.70 2dx6A1 GLU 131 H -0.05 0.56 -0.82 -0.55 8.60 7.74 2dx6A1 GLU 131 HA -0.04 0.03 0.43 -0.75 4.29 3.96 2dx6A1 GLU 131 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 2dx6A1 GLU 131 HB3 -0.03 -0.09 0.04 -0.04 1.99 1.87 2dx6A1 GLU 131 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.25 2dx6A1 GLU 131 HG3 -0.03 0.58 0.09 -0.04 2.34 2.94 2dx6A1 GLU 132 H -0.06 0.40 0.21 -0.55 8.60 8.60 2dx6A1 GLU 132 HA -0.04 0.07 0.47 -0.75 4.29 4.04 2dx6A1 GLU 132 HB2 -0.08 -0.00 0.00 -0.04 2.09 1.97 2dx6A1 GLU 132 HB3 -0.05 -0.04 -0.09 -0.04 1.99 1.77 2dx6A1 GLU 132 HG2 -0.04 0.17 0.12 -0.04 2.34 2.55 2dx6A1 GLU 132 HG3 -0.03 0.03 0.10 -0.04 2.34 2.40 2dx6A1 ILE 133 H -0.12 0.13 -0.22 -0.55 8.25 7.49 2dx6A1 ILE 133 HA -0.14 0.01 0.36 -0.75 4.18 3.66 2dx6A1 ILE 133 HB -0.13 0.11 0.06 -0.04 1.89 1.88 2dx6A1 ILE 133 HG12 -0.47 -0.03 -0.07 -0.04 1.49 0.88 2dx6A1 ILE 133 HG13 -0.29 -0.08 -0.07 -0.04 1.21 0.73 2dx6A1 ILE 133 HG23 -0.12 0.01 -0.19 -0.04 0.93 0.59 2dx6A1 ILE 133 HD13 -0.33 0.01 -0.07 -0.04 0.88 0.45 2dx6A1 LYS 134 H -0.06 0.55 -0.26 -0.55 8.42 8.10 2dx6A1 LYS 134 HA -0.04 0.13 0.34 -0.75 4.32 4.00 2dx6A1 LYS 134 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 2dx6A1 LYS 134 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 2dx6A1 LYS 134 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.38 2dx6A1 LYS 134 HG3 -0.05 0.09 0.05 -0.04 1.46 1.51 2dx6A1 LYS 134 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2dx6A1 LYS 134 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.55 2dx6A1 LYS 134 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2dx6A1 LYS 134 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2dx6A1 LYS 135 H -0.04 0.26 -0.65 -0.55 8.42 7.44 2dx6A1 LYS 135 HA -0.02 0.05 0.59 -0.75 4.32 4.19 2dx6A1 LYS 135 HB2 -0.02 0.13 0.08 -0.04 1.87 2.02 2dx6A1 LYS 135 HB3 -0.01 -0.12 0.08 -0.04 1.79 1.69 2dx6A1 LYS 135 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2dx6A1 LYS 135 HG3 -0.03 0.23 0.06 -0.04 1.46 1.68 2dx6A1 LYS 135 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 2dx6A1 LYS 135 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2dx6A1 LYS 135 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2dx6A1 LYS 135 HE3 -0.02 0.11 -0.05 -0.04 2.99 2.99 2dx6A1 ALA 136 H -0.03 0.39 -0.22 -0.55 8.40 7.99 2dx6A1 ALA 136 HA -0.01 -0.05 0.43 -0.75 4.34 3.96 2dx6A1 ALA 136 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2dx6A1 PRO 137 HA 0.00 0.10 0.50 -0.51 4.44 4.53 2dx6A1 PRO 137 HB2 0.01 -0.09 0.04 -0.04 2.28 2.20 2dx6A1 PRO 137 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2dx6A1 PRO 137 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 2dx6A1 PRO 137 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2dx6A1 PRO 137 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2dx6A1 PRO 137 HD3 0.01 0.10 0.22 -0.04 3.65 3.94 2dx6A1 ASP 138 H 0.00 0.08 0.18 -0.55 8.40 8.11 2dx6A1 ASP 138 HA 0.01 0.24 0.39 -0.75 4.63 4.51 2dx6A1 ASP 138 HB2 0.01 -0.10 0.09 -0.04 2.71 2.67 2dx6A1 ASP 138 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 2dx6A1 THR 139 H 0.01 -0.00 -0.37 -0.55 8.28 7.37 2dx6A1 THR 139 HA 0.02 0.05 0.41 -0.75 4.39 4.11 2dx6A1 THR 139 HB 0.02 0.03 0.06 -0.04 4.32 4.39 2dx6A1 THR 139 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 2dx6A1 LEU 140 H 0.02 0.43 -0.48 -0.55 8.37 7.79 2dx6A1 LEU 140 HA 0.05 0.16 0.84 -0.75 4.35 4.65 2dx6A1 LEU 140 HB2 0.04 -0.01 -0.11 -0.04 1.64 1.52 2dx6A1 LEU 140 HB3 0.03 0.18 0.04 -0.04 1.64 1.85 2dx6A1 LEU 140 HG 0.06 -0.02 -0.52 -0.04 1.64 1.11 2dx6A1 LEU 140 HD13 0.09 -0.01 -0.39 -0.04 0.93 0.59 2dx6A1 LEU 140 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 2dx6A1 GLU 141 H 0.07 0.57 0.13 -0.55 8.60 8.83 2dx6A1 GLU 141 HA 0.04 0.23 1.01 -0.75 4.29 4.81 2dx6A1 GLU 141 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 2dx6A1 GLU 141 HB3 0.09 0.02 0.24 -0.04 1.99 2.30 2dx6A1 GLU 141 HG2 0.09 -0.10 -0.40 -0.04 2.34 1.90 2dx6A1 GLU 141 HG3 0.05 0.04 -0.29 -0.04 2.34 2.09 2dx6A1 VAL 142 H 0.02 0.80 0.28 -0.55 8.24 8.79 2dx6A1 VAL 142 HA 0.10 0.22 0.94 -0.75 4.13 4.64 2dx6A1 VAL 142 HB -0.05 0.06 0.11 -0.04 2.12 2.20 2dx6A1 VAL 142 HG13 -0.08 -0.04 -0.24 -0.04 0.97 0.57 2dx6A1 VAL 142 HG23 0.00 0.01 -0.17 -0.04 0.95 0.74 2dx6A1 THR 143 H 0.03 0.64 0.38 -0.55 8.28 8.79 2dx6A1 THR 143 HA 0.01 0.20 0.97 -0.75 4.39 4.81 2dx6A1 THR 143 HB -0.16 -0.06 0.07 -0.04 4.32 4.13 2dx6A1 THR 143 HG23 -0.05 -0.03 -0.32 -0.04 1.22 0.78 2dx6A1 LEU 144 H -0.03 0.79 0.37 -0.55 8.37 8.96 2dx6A1 LEU 144 HA 0.07 0.19 0.89 -0.75 4.35 4.75 2dx6A1 LEU 144 HB2 -0.04 0.06 0.19 -0.04 1.64 1.81 2dx6A1 LEU 144 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 2dx6A1 LEU 144 HG -0.07 0.01 -0.13 -0.04 1.64 1.41 2dx6A1 LEU 144 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 2dx6A1 LEU 144 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2dx6A1 TYR 145 H 0.17 0.71 0.36 -0.55 8.29 8.98 2dx6A1 TYR 145 HA -0.00 0.30 0.93 -0.75 4.56 5.03 2dx6A1 TYR 145 HB2 -0.01 0.03 0.04 -0.04 3.06 3.08 2dx6A1 TYR 145 HB3 0.08 -0.07 -0.17 -0.04 2.98 2.78 2dx6A1 TYR 145 HD2 0.00 0.10 -0.36 -0.04 7.15 6.85 2dx6A1 TYR 145 HE2 -0.08 -0.00 -0.39 -0.04 6.85 6.33 2dx6A1 GLY 146 H -0.00 0.67 0.40 -0.55 8.43 8.95 2dx6A1 GLY 146 HA2 -0.10 0.10 0.84 -0.51 4.01 4.34 2dx6A1 GLY 146 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.71 2dx6A1 TYR 147 H -0.04 0.13 0.16 -0.55 8.29 7.99 2dx6A1 TYR 147 HA 0.08 0.23 0.59 -0.75 4.56 4.70 2dx6A1 TYR 147 HB2 0.03 -0.02 0.10 -0.04 3.06 3.13 2dx6A1 TYR 147 HB3 0.03 0.04 0.12 -0.04 2.98 3.12 2dx6A1 TYR 147 HD2 0.06 0.11 -0.06 -0.04 7.15 7.21 2dx6A1 TYR 147 HE2 0.00 -0.05 0.02 -0.04 6.85 6.78 2dx6A1 ARG 148 H 0.09 0.06 -0.07 -0.55 8.46 8.00 2dx6A1 ARG 148 HA 0.07 0.28 0.80 -0.75 4.34 4.73 2dx6A1 ARG 148 HB2 0.05 -0.12 0.05 -0.04 1.90 1.84 2dx6A1 ARG 148 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 2dx6A1 ARG 148 HG2 0.06 0.14 -0.01 -0.04 1.67 1.82 2dx6A1 ARG 148 HG3 0.10 -0.08 -0.29 -0.04 1.67 1.37 2dx6A1 ARG 148 HD2 0.04 0.04 0.01 -0.04 3.22 3.26 2dx6A1 ARG 148 HD3 0.05 0.07 -0.02 -0.04 3.22 3.28 2dx6A1 GLU 149 H 0.03 0.26 0.13 -0.55 8.60 8.48 2dx6A1 GLU 149 HA 0.02 0.11 0.40 -0.75 4.29 4.06 2dx6A1 GLU 149 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 2dx6A1 GLU 149 HB3 0.02 -0.01 0.13 -0.04 1.99 2.08 2dx6A1 GLU 149 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2dx6A1 GLU 149 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.13 2dx6A1 GLU 150 H 0.02 0.11 -0.15 -0.55 8.60 8.03 2dx6A1 GLU 150 HA 0.00 0.15 0.38 -0.75 4.29 4.07 2dx6A1 GLU 150 HB2 0.01 0.08 0.05 -0.04 2.09 2.18 2dx6A1 GLU 150 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2dx6A1 GLU 150 HG2 0.02 -0.13 -0.00 -0.04 2.34 2.19 2dx6A1 GLU 150 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 2dx6A1 ASP 151 H 0.01 0.13 -0.43 -0.55 8.40 7.57 2dx6A1 ASP 151 HA -0.01 0.11 0.53 -0.75 4.63 4.51 2dx6A1 ASP 151 HB2 0.01 -0.04 0.18 -0.04 2.71 2.81 2dx6A1 ASP 151 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 2dx6A1 ALA 152 H 0.00 0.39 -0.04 -0.55 8.40 8.21 2dx6A1 ALA 152 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2dx6A1 ALA 152 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 2dx6A1 GLU 153 H -0.01 0.47 -0.22 -0.55 8.60 8.30 2dx6A1 GLU 153 HA -0.01 0.08 0.44 -0.75 4.29 4.04 2dx6A1 GLU 153 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2dx6A1 GLU 153 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2dx6A1 GLU 153 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2dx6A1 GLU 153 HG3 -0.00 0.10 0.02 -0.04 2.34 2.41 2dx6A1 ALA 154 H -0.01 0.29 -0.34 -0.55 8.40 7.79 2dx6A1 ALA 154 HA -0.01 0.05 0.36 -0.75 4.34 3.98 2dx6A1 ALA 154 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 2dx6A1 ILE 155 H -0.03 0.41 -0.24 -0.55 8.25 7.84 2dx6A1 ILE 155 HA -0.03 0.05 0.37 -0.75 4.18 3.81 2dx6A1 ILE 155 HB -0.04 0.10 0.09 -0.04 1.89 1.99 2dx6A1 ILE 155 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.36 2dx6A1 ILE 155 HG13 -0.04 0.16 0.05 -0.04 1.21 1.34 2dx6A1 ILE 155 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 2dx6A1 ILE 155 HD13 -0.05 -0.04 -0.23 -0.04 0.88 0.52 2dx6A1 ARG 156 H -0.02 0.43 -0.20 -0.55 8.46 8.11 2dx6A1 ARG 156 HA -0.02 0.04 0.36 -0.75 4.34 3.96 2dx6A1 ARG 156 HB2 -0.02 0.07 0.12 -0.04 1.90 2.04 2dx6A1 ARG 156 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 2dx6A1 ARG 156 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.60 2dx6A1 ARG 156 HG3 -0.03 0.18 0.05 -0.04 1.67 1.83 2dx6A1 ARG 156 HD2 -0.02 -0.06 -0.06 -0.04 3.22 3.04 2dx6A1 ARG 156 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2dx6A1 ARG 157 H -0.02 0.36 -0.30 -0.55 8.46 7.95 2dx6A1 ARG 157 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2dx6A1 ARG 157 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2dx6A1 ARG 157 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2dx6A1 ARG 157 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2dx6A1 ARG 157 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 2dx6A1 ARG 157 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2dx6A1 ARG 157 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 2dx6A1 ALA 158 H -0.02 0.30 -0.50 -0.55 8.40 7.63 2dx6A1 ALA 158 HA -0.02 0.06 0.60 -0.75 4.34 4.23 2dx6A1 ALA 158 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2dx6A1 LEU 159 H -0.02 0.25 -0.42 -0.55 8.37 7.63 2dx6A1 LEU 159 HA -0.03 0.09 0.21 -0.75 4.35 3.87 2dx6A1 LEU 159 HB2 -0.02 0.13 0.09 -0.04 1.64 1.81 2dx6A1 LEU 159 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 2dx6A1 LEU 159 HG -0.03 0.08 0.02 -0.04 1.64 1.67 2dx6A1 LEU 159 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2dx6A1 LEU 159 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70