============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 6 0.900 0.666 37.133 -12.305 -99.200 -91.000 PHE 18 1.000 -2.282 30.596 -4.214 -99.200 -91.000 TYR 22 0.840 -14.947 34.613 -6.040 -99.200 -91.000 PHE 33 1.000 -3.701 27.892 -9.434 -99.200 -91.000 HIS 40 0.900 5.071 31.809 -2.980 -99.200 -91.000 PHE 56 1.000 -6.116 20.970 -7.293 -99.200 -91.000 TYR 64 0.840 -1.184 21.929 -11.173 -99.200 -91.000 TYR 74 0.840 -13.011 22.622 -7.252 -99.200 -91.000 HIS 81 0.900 5.300 30.780 1.535 -99.200 -91.000 TYR 82 0.840 -3.862 26.080 5.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6pazA1 GLU 1 HA -0.04 -0.06 0.18 -0.75 4.29 3.61 6pazA1 GLU 1 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 6pazA1 GLU 1 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.97 6pazA1 GLU 1 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 6pazA1 GLU 1 HG3 -0.05 0.04 -0.16 -0.04 2.34 2.13 6pazA1 ASN 2 H -0.05 0.11 0.16 -0.55 8.53 8.21 6pazA1 ASN 2 HA -0.09 0.29 0.95 -0.75 4.76 5.16 6pazA1 ASN 2 HB2 -0.06 -0.00 -0.02 -0.04 2.88 2.76 6pazA1 ASN 2 HB3 -0.05 -0.04 0.07 -0.04 2.79 2.73 6pazA1 ASN 2 HD21 -0.05 -0.03 -0.18 -0.04 7.03 6.72 6pazA1 ASN 2 HD22 -0.04 -0.02 -0.15 -0.04 7.74 7.49 6pazA1 ILE 3 H -0.13 0.53 0.34 -0.55 8.25 8.44 6pazA1 ILE 3 HA -0.09 0.18 1.05 -0.75 4.18 4.57 6pazA1 ILE 3 HB -0.16 -0.04 0.12 -0.04 1.89 1.76 6pazA1 ILE 3 HG12 -0.10 0.02 -0.01 -0.04 1.49 1.36 6pazA1 ILE 3 HG13 -0.09 0.08 -0.38 -0.04 1.21 0.78 6pazA1 ILE 3 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.68 6pazA1 ILE 3 HD13 -0.11 0.02 -0.14 -0.04 0.88 0.61 6pazA1 GLU 4 H -0.07 0.16 0.16 -0.55 8.60 8.30 6pazA1 GLU 4 HA -0.09 0.21 0.96 -0.75 4.29 4.62 6pazA1 GLU 4 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 6pazA1 GLU 4 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.06 6pazA1 GLU 4 HG2 0.16 0.02 -0.24 -0.04 2.34 2.23 6pazA1 GLU 4 HG3 0.10 0.02 -0.02 -0.04 2.34 2.40 6pazA1 VAL 5 H -0.05 0.80 0.44 -0.55 8.24 8.88 6pazA1 VAL 5 HA 0.01 0.32 0.99 -0.75 4.13 4.69 6pazA1 VAL 5 HB -0.19 -0.08 -0.03 -0.04 2.12 1.78 6pazA1 VAL 5 HG13 0.30 0.01 -0.35 -0.04 0.97 0.89 6pazA1 VAL 5 HG23 -0.27 0.02 -0.34 -0.04 0.95 0.31 6pazA1 HIS 6 H 0.15 0.73 0.34 -0.55 8.41 9.09 6pazA1 HIS 6 HA 0.08 0.21 1.03 -0.75 4.63 5.20 6pazA1 HIS 6 HB2 0.03 0.02 0.15 -0.04 3.26 3.42 6pazA1 HIS 6 HB3 0.02 -0.03 -0.03 -0.04 3.20 3.12 6pazA1 HIS 6 HD2 0.03 -0.04 -0.60 -0.04 6.97 6.32 6pazA1 HIS 6 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 6pazA1 MET 7 H 0.08 0.50 0.30 -0.55 8.47 8.80 6pazA1 MET 7 HA -0.28 0.25 0.84 -0.75 4.52 4.58 6pazA1 MET 7 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 6pazA1 MET 7 HB3 -0.47 0.01 -0.05 -0.04 2.03 1.47 6pazA1 MET 7 HG2 0.15 0.06 -0.29 -0.04 2.63 2.51 6pazA1 MET 7 HG3 0.24 -0.00 -0.28 -0.04 2.56 2.47 6pazA1 MET 7 HE3 0.19 -0.01 -0.39 -0.04 2.10 1.85 6pazA1 LEU 8 H -0.28 0.70 0.24 -0.55 8.37 8.48 6pazA1 LEU 8 HA -0.04 0.10 1.00 -0.75 4.35 4.66 6pazA1 LEU 8 HB2 -0.05 0.02 -0.15 -0.04 1.64 1.42 6pazA1 LEU 8 HB3 -0.02 0.00 -0.02 -0.04 1.64 1.56 6pazA1 LEU 8 HG 0.04 -0.11 -0.63 -0.04 1.64 0.90 6pazA1 LEU 8 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 6pazA1 LEU 8 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 6pazA1 ASN 9 H 0.04 0.17 0.16 -0.55 8.53 8.36 6pazA1 ASN 9 HA 0.00 0.08 0.55 -0.75 4.76 4.64 6pazA1 ASN 9 HB2 0.02 -0.00 0.15 -0.04 2.88 3.01 6pazA1 ASN 9 HB3 -0.00 0.03 0.03 -0.04 2.79 2.80 6pazA1 ASN 9 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 6pazA1 ASN 9 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 6pazA1 LYS 10 H -0.02 0.16 -0.09 -0.55 8.42 7.92 6pazA1 LYS 10 HA -0.03 0.28 0.81 -0.75 4.32 4.63 6pazA1 LYS 10 HB2 -0.01 0.03 -0.17 -0.04 1.87 1.68 6pazA1 LYS 10 HB3 -0.00 -0.08 -0.03 -0.04 1.79 1.64 6pazA1 LYS 10 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.27 6pazA1 LYS 10 HG3 -0.00 -0.01 -0.33 -0.04 1.46 1.07 6pazA1 LYS 10 HD2 -0.00 0.14 -0.04 -0.04 1.69 1.74 6pazA1 LYS 10 HD3 -0.01 0.30 -0.16 -0.04 1.68 1.77 6pazA1 LYS 10 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 6pazA1 LYS 10 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 6pazA1 GLY 11 H -0.01 0.90 0.23 -0.55 8.43 9.00 6pazA1 GLY 11 HA2 0.01 0.18 0.69 -0.51 4.01 4.37 6pazA1 GLY 11 HA3 0.00 -0.01 0.24 -0.51 4.01 3.73 6pazA1 ALA 12 H 0.01 0.17 0.11 -0.55 8.40 8.15 6pazA1 ALA 12 HA 0.01 0.08 0.34 -0.75 4.34 4.02 6pazA1 ALA 12 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 6pazA1 GLU 13 H 0.02 0.03 -0.29 -0.55 8.60 7.81 6pazA1 GLU 13 HA 0.01 0.20 0.75 -0.75 4.29 4.50 6pazA1 GLU 13 HB2 0.03 0.03 -0.06 -0.04 2.09 2.04 6pazA1 GLU 13 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 6pazA1 GLU 13 HG2 0.03 -0.16 -0.09 -0.04 2.34 2.07 6pazA1 GLU 13 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 6pazA1 GLY 14 H 0.00 0.31 -0.38 -0.55 8.43 7.82 6pazA1 GLY 14 HA2 -0.00 0.02 0.24 -0.51 4.01 3.75 6pazA1 GLY 14 HA3 -0.00 0.24 0.98 -0.51 4.01 4.73 6pazA1 ALA 15 H -0.01 0.15 0.15 -0.55 8.40 8.14 6pazA1 ALA 15 HA -0.03 0.16 0.81 -0.75 4.34 4.53 6pazA1 ALA 15 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 6pazA1 MET 16 H -0.09 0.55 0.08 -0.55 8.47 8.46 6pazA1 MET 16 HA -0.21 0.08 0.39 -0.75 4.52 4.02 6pazA1 MET 16 HB2 -0.06 0.22 0.02 -0.04 2.15 2.29 6pazA1 MET 16 HB3 -0.14 -0.10 0.05 -0.04 2.03 1.80 6pazA1 MET 16 HG2 -0.13 -0.03 -0.20 -0.04 2.63 2.23 6pazA1 MET 16 HG3 -0.21 -0.06 -0.03 -0.04 2.56 2.22 6pazA1 MET 16 HE3 -0.12 -0.01 0.02 -0.04 2.10 1.95 6pazA1 VAL 17 H -0.20 0.46 0.08 -0.55 8.24 8.03 6pazA1 VAL 17 HA -0.02 0.28 0.92 -0.75 4.13 4.56 6pazA1 VAL 17 HB 0.04 0.09 -0.09 -0.04 2.12 2.12 6pazA1 VAL 17 HG13 -0.00 -0.02 -0.70 -0.04 0.97 0.21 6pazA1 VAL 17 HG23 -0.02 -0.07 -0.39 -0.04 0.95 0.42 6pazA1 PHE 18 H 0.22 0.29 0.11 -0.55 8.34 8.40 6pazA1 PHE 18 HA 0.05 0.20 0.79 -0.75 4.62 4.91 6pazA1 PHE 18 HB2 0.09 0.10 -0.05 -0.04 3.15 3.25 6pazA1 PHE 18 HB3 0.13 0.13 -0.19 -0.04 3.06 3.09 6pazA1 PHE 18 HD2 0.16 0.06 -0.37 -0.04 7.28 7.09 6pazA1 PHE 18 HE2 0.03 0.01 -0.37 -0.04 7.38 7.01 6pazA1 PHE 18 HZ -0.04 0.08 -0.31 -0.04 7.32 7.02 6pazA1 GLU 19 H 0.18 0.59 0.17 -0.55 8.60 9.00 6pazA1 GLU 19 HA 0.09 0.03 0.75 -0.75 4.29 4.41 6pazA1 GLU 19 HB2 0.05 -0.00 0.08 -0.04 2.09 2.18 6pazA1 GLU 19 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 6pazA1 GLU 19 HG2 0.04 0.03 0.03 -0.04 2.34 2.41 6pazA1 GLU 19 HG3 0.05 0.01 -0.44 -0.04 2.34 1.92 6pazA1 PRO 20 HA 0.05 0.05 0.40 -0.51 4.44 4.43 6pazA1 PRO 20 HB2 0.05 0.09 0.09 -0.04 2.28 2.47 6pazA1 PRO 20 HB3 0.02 0.03 0.17 -0.04 2.02 2.19 6pazA1 PRO 20 HG2 -0.02 -0.00 -0.11 -0.04 2.03 1.85 6pazA1 PRO 20 HG3 -0.04 0.05 0.10 -0.04 2.03 2.11 6pazA1 PRO 20 HD2 -0.03 0.13 0.43 -0.04 3.68 4.17 6pazA1 PRO 20 HD3 -0.05 0.10 0.28 -0.04 3.65 3.94 6pazA1 ALA 21 H 0.10 0.13 0.18 -0.55 8.40 8.27 6pazA1 ALA 21 HA 0.14 0.15 0.73 -0.75 4.34 4.60 6pazA1 ALA 21 HB3 0.13 0.06 0.16 -0.04 1.41 1.72 6pazA1 TYR 22 H 0.15 0.05 0.00 -0.55 8.29 7.93 6pazA1 TYR 22 HA 0.02 0.25 0.98 -0.75 4.56 5.05 6pazA1 TYR 22 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 6pazA1 TYR 22 HB3 0.01 -0.02 0.15 -0.04 2.98 3.08 6pazA1 TYR 22 HD2 0.02 0.01 -0.05 -0.04 7.15 7.08 6pazA1 TYR 22 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.68 6pazA1 ILE 23 H -0.35 0.75 0.24 -0.55 8.25 8.33 6pazA1 ILE 23 HA -0.25 0.13 0.84 -0.75 4.18 4.15 6pazA1 ILE 23 HB -0.16 0.00 0.01 -0.04 1.89 1.70 6pazA1 ILE 23 HG12 -0.14 0.01 -0.23 -0.04 1.49 1.10 6pazA1 ILE 23 HG13 -0.09 0.03 -0.61 -0.04 1.21 0.50 6pazA1 ILE 23 HG23 -0.17 -0.01 -0.29 -0.04 0.93 0.41 6pazA1 ILE 23 HD13 -0.04 0.01 -0.34 -0.04 0.88 0.47 6pazA1 LYS 24 H -0.26 0.20 0.13 -0.55 8.42 7.93 6pazA1 LYS 24 HA -0.23 0.24 0.95 -0.75 4.32 4.53 6pazA1 LYS 24 HB2 -0.14 -0.02 0.09 -0.04 1.87 1.76 6pazA1 LYS 24 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 6pazA1 LYS 24 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 6pazA1 LYS 24 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 6pazA1 LYS 24 HD2 -0.01 -0.09 -0.09 -0.04 1.69 1.45 6pazA1 LYS 24 HD3 -0.06 0.09 0.27 -0.04 1.68 1.94 6pazA1 LYS 24 HE2 0.02 0.13 -0.07 -0.04 2.99 3.03 6pazA1 LYS 24 HE3 0.06 -0.12 -0.01 -0.04 2.99 2.88 6pazA1 ALA 25 H -0.09 0.65 0.33 -0.55 8.40 8.75 6pazA1 ALA 25 HA -0.08 0.16 0.84 -0.75 4.34 4.51 6pazA1 ALA 25 HB3 -0.11 0.01 -0.24 -0.04 1.41 1.02 6pazA1 ASN 26 H -0.05 0.21 0.15 -0.55 8.53 8.29 6pazA1 ASN 26 HA -0.02 0.11 0.91 -0.75 4.76 5.00 6pazA1 ASN 26 HB2 -0.03 0.02 0.06 -0.04 2.88 2.89 6pazA1 ASN 26 HB3 -0.02 0.11 0.10 -0.04 2.79 2.95 6pazA1 ASN 26 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 6pazA1 ASN 26 HD22 -0.00 0.02 0.13 -0.04 7.74 7.84 6pazA1 PRO 27 HA -0.01 0.19 0.47 -0.51 4.44 4.58 6pazA1 PRO 27 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.30 6pazA1 PRO 27 HB3 0.01 0.15 0.18 -0.04 2.02 2.32 6pazA1 PRO 27 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 6pazA1 PRO 27 HG3 0.02 0.13 0.03 -0.04 2.03 2.17 6pazA1 PRO 27 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 6pazA1 PRO 27 HD3 0.00 0.07 0.16 -0.04 3.65 3.84 6pazA1 GLY 28 H -0.03 0.62 0.39 -0.55 8.43 8.86 6pazA1 GLY 28 HA2 -0.03 -0.08 0.32 -0.51 4.01 3.71 6pazA1 GLY 28 HA3 -0.03 0.06 0.54 -0.51 4.01 4.08 6pazA1 ASP 29 H -0.06 0.48 -0.11 -0.55 8.40 8.17 6pazA1 ASP 29 HA -0.06 0.24 0.57 -0.75 4.63 4.63 6pazA1 ASP 29 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.68 6pazA1 ASP 29 HB3 -0.09 0.04 0.08 -0.04 2.70 2.70 6pazA1 THR 30 H -0.09 0.64 0.44 -0.55 8.28 8.72 6pazA1 THR 30 HA -0.13 0.31 1.17 -0.75 4.39 4.98 6pazA1 THR 30 HB -0.12 -0.07 -0.11 -0.04 4.32 3.98 6pazA1 THR 30 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.94 6pazA1 VAL 31 H -0.17 0.68 0.30 -0.55 8.24 8.50 6pazA1 VAL 31 HA -0.25 0.22 1.08 -0.75 4.13 4.43 6pazA1 VAL 31 HB -0.24 -0.08 0.06 -0.04 2.12 1.81 6pazA1 VAL 31 HG13 -0.68 0.01 -0.20 -0.04 0.97 0.06 6pazA1 VAL 31 HG23 -0.19 0.02 -0.24 -0.04 0.95 0.49 6pazA1 THR 32 H -0.24 0.67 0.26 -0.55 8.28 8.41 6pazA1 THR 32 HA -0.08 0.26 1.03 -0.75 4.39 4.84 6pazA1 THR 32 HB -0.08 -0.04 0.08 -0.04 4.32 4.25 6pazA1 THR 32 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 6pazA1 PHE 33 H 0.27 0.69 0.33 -0.55 8.34 9.09 6pazA1 PHE 33 HA 0.14 0.24 0.86 -0.75 4.62 5.11 6pazA1 PHE 33 HB2 0.22 -0.03 0.15 -0.04 3.15 3.45 6pazA1 PHE 33 HB3 0.23 -0.01 -0.10 -0.04 3.06 3.14 6pazA1 PHE 33 HD2 0.22 0.09 -0.14 -0.04 7.28 7.41 6pazA1 PHE 33 HE2 -0.09 0.01 -0.20 -0.04 7.38 7.05 6pazA1 PHE 33 HZ -0.05 0.00 -0.22 -0.04 7.32 7.01 6pazA1 ILE 34 H 0.21 0.73 0.34 -0.55 8.25 8.99 6pazA1 ILE 34 HA 0.10 0.21 0.97 -0.75 4.18 4.70 6pazA1 ILE 34 HB -0.04 0.02 0.13 -0.04 1.89 1.96 6pazA1 ILE 34 HG12 0.02 0.01 -0.12 -0.04 1.49 1.37 6pazA1 ILE 34 HG13 0.07 -0.04 -0.40 -0.04 1.21 0.79 6pazA1 ILE 34 HG23 -0.10 -0.02 -0.26 -0.04 0.93 0.51 6pazA1 ILE 34 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 6pazA1 PRO 35 HA 0.08 0.03 0.54 -0.51 4.44 4.59 6pazA1 PRO 35 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 6pazA1 PRO 35 HB3 0.10 -0.05 0.02 -0.04 2.02 2.04 6pazA1 PRO 35 HG2 0.04 0.04 -0.03 -0.04 2.03 2.05 6pazA1 PRO 35 HG3 0.07 0.08 -0.63 -0.04 2.03 1.51 6pazA1 PRO 35 HD2 0.06 0.04 0.09 -0.04 3.68 3.83 6pazA1 PRO 35 HD3 0.12 0.33 -0.05 -0.04 3.65 4.01 6pazA1 VAL 36 H -0.02 0.26 0.37 -0.55 8.24 8.30 6pazA1 VAL 36 HA -0.05 0.09 0.53 -0.75 4.13 3.95 6pazA1 VAL 36 HB -0.10 -0.02 0.12 -0.04 2.12 2.07 6pazA1 VAL 36 HG13 -0.32 -0.00 0.06 -0.04 0.97 0.66 6pazA1 VAL 36 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 6pazA1 ASP 37 H 0.07 0.37 0.15 -0.55 8.40 8.44 6pazA1 ASP 37 HA 0.03 0.16 0.86 -0.75 4.63 4.92 6pazA1 ASP 37 HB2 0.18 -0.03 0.08 -0.04 2.71 2.90 6pazA1 ASP 37 HB3 0.07 0.10 0.05 -0.04 2.70 2.89 6pazA1 LYS 38 H 0.00 0.09 0.11 -0.55 8.42 8.07 6pazA1 LYS 38 HA -0.00 0.13 0.58 -0.75 4.32 4.29 6pazA1 LYS 38 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.78 6pazA1 LYS 38 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 6pazA1 LYS 38 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 6pazA1 LYS 38 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 6pazA1 LYS 38 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 6pazA1 LYS 38 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 6pazA1 LYS 38 HE2 -0.00 0.03 0.07 -0.04 2.99 3.05 6pazA1 LYS 38 HE3 0.00 0.09 0.12 -0.04 2.99 3.16 6pazA1 GLY 39 H -0.08 0.11 0.17 -0.55 8.43 8.08 6pazA1 GLY 39 HA2 -0.11 0.01 0.29 -0.51 4.01 3.69 6pazA1 GLY 39 HA3 -0.21 0.19 0.68 -0.51 4.01 4.16 6pazA1 HIS 40 H -0.04 0.13 0.07 -0.55 8.41 8.02 6pazA1 HIS 40 HA 0.04 0.15 1.00 -0.75 4.63 5.07 6pazA1 HIS 40 HB2 -0.01 0.04 -0.08 -0.04 3.26 3.17 6pazA1 HIS 40 HB3 -0.06 0.06 -0.02 -0.04 3.20 3.14 6pazA1 HIS 40 HD2 -0.03 0.29 -0.32 -0.04 6.97 6.87 6pazA1 HIS 40 HE1 -0.45 -0.00 -0.17 -0.04 7.75 7.09 6pazA1 ASN 41 H 0.12 0.15 0.19 -0.55 8.53 8.45 6pazA1 ASN 41 HA 0.04 0.27 0.51 -0.75 4.76 4.82 6pazA1 ASN 41 HB2 -0.04 0.14 -0.17 -0.04 2.88 2.76 6pazA1 ASN 41 HB3 -0.01 -0.06 -0.31 -0.04 2.79 2.37 6pazA1 ASN 41 HD21 -0.05 -0.05 -0.10 -0.04 7.03 6.79 6pazA1 ASN 41 HD22 -0.06 0.40 -0.03 -0.04 7.74 8.00 6pazA1 VAL 42 H -0.10 0.22 0.13 -0.55 8.24 7.94 6pazA1 VAL 42 HA 0.04 0.36 0.78 -0.75 4.13 4.56 6pazA1 VAL 42 HB -0.28 0.05 -0.21 -0.04 2.12 1.65 6pazA1 VAL 42 HG13 -0.34 -0.01 -0.09 -0.04 0.97 0.48 6pazA1 VAL 42 HG23 -0.48 0.01 -0.21 -0.04 0.95 0.23 6pazA1 GLU 43 H -0.09 0.61 0.29 -0.55 8.60 8.87 6pazA1 GLU 43 HA -0.19 0.18 0.85 -0.75 4.29 4.37 6pazA1 GLU 43 HB2 -0.11 -0.07 -0.06 -0.04 2.09 1.80 6pazA1 GLU 43 HB3 -0.12 -0.08 -0.03 -0.04 1.99 1.71 6pazA1 GLU 43 HG2 -0.21 0.36 -0.16 -0.04 2.34 2.28 6pazA1 GLU 43 HG3 -0.17 0.08 0.21 -0.04 2.34 2.42 6pazA1 SER 44 H -0.71 0.50 0.31 -0.55 8.46 8.02 6pazA1 SER 44 HA -0.38 0.13 0.61 -0.75 4.49 4.10 6pazA1 SER 44 HB2 -0.36 0.09 0.02 -0.04 3.95 3.66 6pazA1 SER 44 HB3 -1.60 0.01 0.09 -0.04 3.93 2.39 6pazA1 ILE 45 H -0.16 0.49 0.26 -0.55 8.25 8.28 6pazA1 ILE 45 HA -0.19 0.06 0.73 -0.75 4.18 4.02 6pazA1 ILE 45 HB -0.10 0.11 0.11 -0.04 1.89 1.97 6pazA1 ILE 45 HG12 -0.38 -0.05 -0.12 -0.04 1.49 0.89 6pazA1 ILE 45 HG13 -0.19 0.02 -0.13 -0.04 1.21 0.86 6pazA1 ILE 45 HG23 -0.11 0.03 -0.12 -0.04 0.93 0.69 6pazA1 ILE 45 HD13 -0.16 0.00 -0.22 -0.04 0.88 0.46 6pazA1 LYS 46 H -0.11 0.13 0.12 -0.55 8.42 8.00 6pazA1 LYS 46 HA -0.08 -0.03 0.35 -0.75 4.32 3.81 6pazA1 ASP 47 H -0.05 0.10 0.19 -0.55 8.40 8.09 6pazA1 ASP 47 HA -0.04 0.01 0.36 -0.75 4.63 4.20 6pazA1 ASP 47 HB2 -0.02 0.23 -0.19 -0.04 2.71 2.68 6pazA1 ASP 47 HB3 -0.02 0.00 0.17 -0.04 2.70 2.81 6pazA1 MET 48 H -0.06 0.47 -0.30 -0.55 8.47 8.02 6pazA1 MET 48 HA -0.04 0.20 0.87 -0.75 4.52 4.79 6pazA1 MET 48 HB2 -0.04 0.03 0.04 -0.04 2.15 2.14 6pazA1 MET 48 HB3 -0.01 -0.11 0.20 -0.04 2.03 2.07 6pazA1 MET 48 HG2 -0.01 0.07 -0.16 -0.04 2.63 2.49 6pazA1 MET 48 HG3 -0.02 0.16 -0.34 -0.04 2.56 2.32 6pazA1 MET 48 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.97 6pazA1 ILE 49 H -0.09 0.15 -0.05 -0.55 8.25 7.71 6pazA1 ILE 49 HA -0.32 0.25 0.80 -0.75 4.18 4.16 6pazA1 ILE 49 HB -0.24 0.07 0.05 -0.04 1.89 1.72 6pazA1 ILE 49 HG12 -0.08 -0.12 -0.07 -0.04 1.49 1.17 6pazA1 ILE 49 HG13 -0.09 0.12 -0.18 -0.04 1.21 1.03 6pazA1 ILE 49 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 6pazA1 ILE 49 HD13 0.00 -0.03 -0.29 -0.04 0.88 0.52 6pazA1 PRO 50 HA -0.14 0.01 0.47 -0.51 4.44 4.28 6pazA1 PRO 50 HB2 -0.11 0.01 -0.14 -0.04 2.28 1.99 6pazA1 PRO 50 HB3 -0.11 0.04 0.15 -0.04 2.02 2.06 6pazA1 PRO 50 HG2 -0.37 0.17 -0.30 -0.04 2.03 1.48 6pazA1 PRO 50 HG3 -0.35 -0.13 -0.17 -0.04 2.03 1.34 6pazA1 PRO 50 HD2 -1.06 0.02 0.03 -0.04 3.68 2.63 6pazA1 PRO 50 HD3 -1.36 0.27 -0.01 -0.04 3.65 2.51 6pazA1 GLU 51 H -0.05 0.09 0.17 -0.55 8.60 8.26 6pazA1 GLU 51 HA -0.03 0.09 0.60 -0.75 4.29 4.19 6pazA1 GLU 51 HB2 -0.03 -0.00 0.17 -0.04 2.09 2.19 6pazA1 GLU 51 HB3 -0.02 0.01 0.10 -0.04 1.99 2.05 6pazA1 GLU 51 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 6pazA1 GLU 51 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 6pazA1 GLY 52 H -0.01 0.18 0.12 -0.55 8.43 8.18 6pazA1 GLY 52 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 6pazA1 GLY 52 HA3 0.01 0.20 0.80 -0.51 4.01 4.52 6pazA1 ALA 53 H -0.00 0.34 -0.43 -0.55 8.40 7.76 6pazA1 ALA 53 HA 0.10 0.02 0.57 -0.75 4.34 4.28 6pazA1 ALA 53 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 6pazA1 GLU 54 H 0.14 0.10 0.16 -0.55 8.60 8.45 6pazA1 GLU 54 HA 0.07 0.11 0.72 -0.75 4.29 4.44 6pazA1 GLU 54 HB2 0.13 0.06 0.02 -0.04 2.09 2.26 6pazA1 GLU 54 HB3 0.08 -0.01 0.11 -0.04 1.99 2.13 6pazA1 GLU 54 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 6pazA1 GLU 54 HG3 0.07 0.00 0.07 -0.04 2.34 2.44 6pazA1 LYS 55 H 0.05 0.06 0.13 -0.55 8.42 8.11 6pazA1 LYS 55 HA -0.03 0.14 0.62 -0.75 4.32 4.30 6pazA1 LYS 55 HB2 -0.16 0.01 0.10 -0.04 1.87 1.77 6pazA1 LYS 55 HB3 -0.05 -0.00 0.03 -0.04 1.79 1.73 6pazA1 LYS 55 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 6pazA1 LYS 55 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.25 6pazA1 LYS 55 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.51 6pazA1 LYS 55 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 6pazA1 LYS 55 HE2 -0.18 -0.03 0.02 -0.04 2.99 2.76 6pazA1 LYS 55 HE3 -0.14 0.09 -0.01 -0.04 2.99 2.88 6pazA1 PHE 56 H -0.52 0.17 0.26 -0.55 8.34 7.70 6pazA1 PHE 56 HA 0.02 0.18 0.64 -0.75 4.62 4.70 6pazA1 PHE 56 HB2 0.11 -0.02 -0.02 -0.04 3.15 3.18 6pazA1 PHE 56 HB3 0.12 0.13 -0.10 -0.04 3.06 3.17 6pazA1 PHE 56 HD2 0.03 0.13 -0.30 -0.04 7.28 7.09 6pazA1 PHE 56 HE2 0.07 0.02 -0.19 -0.04 7.38 7.24 6pazA1 PHE 56 HZ 0.08 0.04 -0.18 -0.04 7.32 7.21 6pazA1 LYS 57 H 0.07 0.31 0.11 -0.55 8.42 8.35 6pazA1 LYS 57 HA -0.11 0.19 0.86 -0.75 4.32 4.50 6pazA1 LYS 57 HB2 -0.09 0.03 -0.08 -0.04 1.87 1.69 6pazA1 LYS 57 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 6pazA1 LYS 57 HG2 -0.08 0.18 -0.09 -0.04 1.46 1.43 6pazA1 LYS 57 HG3 -0.09 -0.05 0.09 -0.04 1.46 1.36 6pazA1 LYS 57 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.57 6pazA1 LYS 57 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.54 6pazA1 LYS 57 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 6pazA1 LYS 57 HE3 -0.06 -0.07 -0.03 -0.04 2.99 2.80 6pazA1 SER 58 H -0.25 0.56 0.33 -0.55 8.46 8.56 6pazA1 SER 58 HA -0.32 0.17 0.83 -0.75 4.49 4.42 6pazA1 SER 58 HB2 -0.40 0.04 0.11 -0.04 3.95 3.66 6pazA1 SER 58 HB3 -1.12 0.00 0.06 -0.04 3.93 2.84 6pazA1 LYS 59 H -0.04 0.13 0.16 -0.55 8.42 8.12 6pazA1 LYS 59 HA -0.03 0.11 0.64 -0.75 4.32 4.28 6pazA1 LYS 59 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 6pazA1 LYS 59 HB3 0.00 0.10 0.05 -0.04 1.79 1.90 6pazA1 LYS 59 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 6pazA1 LYS 59 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 6pazA1 LYS 59 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 6pazA1 LYS 59 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 6pazA1 LYS 59 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 6pazA1 LYS 59 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 6pazA1 ILE 60 H -0.02 0.10 0.13 -0.55 8.25 7.92 6pazA1 ILE 60 HA -0.00 0.13 0.34 -0.75 4.18 3.89 6pazA1 ILE 60 HB -0.02 0.02 0.10 -0.04 1.89 1.95 6pazA1 ILE 60 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.30 6pazA1 ILE 60 HG13 -0.03 -0.00 0.08 -0.04 1.21 1.22 6pazA1 ILE 60 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 6pazA1 ILE 60 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.79 6pazA1 ASN 61 H 0.03 0.60 0.36 -0.55 8.53 8.97 6pazA1 ASN 61 HA 0.04 0.02 0.40 -0.75 4.76 4.47 6pazA1 ASN 61 HB2 0.01 0.18 -0.06 -0.04 2.88 2.97 6pazA1 ASN 61 HB3 0.02 0.04 0.18 -0.04 2.79 2.98 6pazA1 ASN 61 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 6pazA1 ASN 61 HD22 -0.01 0.13 -0.11 -0.04 7.74 7.70 6pazA1 GLU 62 H 0.04 0.39 -0.49 -0.55 8.60 8.00 6pazA1 GLU 62 HA 0.06 0.09 0.73 -0.75 4.29 4.41 6pazA1 GLU 62 HB2 0.07 -0.02 0.09 -0.04 2.09 2.19 6pazA1 GLU 62 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 6pazA1 GLU 62 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.31 6pazA1 GLU 62 HG3 0.17 0.14 -0.95 -0.04 2.34 1.65 6pazA1 ASN 63 H 0.08 0.08 0.21 -0.55 8.53 8.35 6pazA1 ASN 63 HA 0.13 0.24 0.69 -0.75 4.76 5.07 6pazA1 ASN 63 HB2 0.06 -0.05 0.20 -0.04 2.88 3.05 6pazA1 ASN 63 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 6pazA1 ASN 63 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 6pazA1 ASN 63 HD22 0.04 0.00 0.05 -0.04 7.74 7.79 6pazA1 TYR 64 H 0.28 0.56 0.32 -0.55 8.29 8.90 6pazA1 TYR 64 HA 0.07 0.18 0.98 -0.75 4.56 5.03 6pazA1 TYR 64 HB2 0.08 0.04 -0.19 -0.04 3.06 2.96 6pazA1 TYR 64 HB3 0.18 -0.05 0.08 -0.04 2.98 3.15 6pazA1 TYR 64 HD2 0.06 0.00 -0.08 -0.04 7.15 7.09 6pazA1 TYR 64 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.59 6pazA1 VAL 65 H -0.38 0.20 0.10 -0.55 8.24 7.61 6pazA1 VAL 65 HA -0.14 0.24 1.01 -0.75 4.13 4.49 6pazA1 VAL 65 HB -0.19 -0.01 0.08 -0.04 2.12 1.95 6pazA1 VAL 65 HG13 -0.13 0.00 -0.23 -0.04 0.97 0.57 6pazA1 VAL 65 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.69 6pazA1 LEU 66 H -0.16 0.85 0.30 -0.55 8.37 8.81 6pazA1 LEU 66 HA -0.38 0.13 0.88 -0.75 4.35 4.22 6pazA1 LEU 66 HB2 -0.05 -0.04 -0.10 -0.04 1.64 1.41 6pazA1 LEU 66 HB3 0.01 0.06 0.13 -0.04 1.64 1.79 6pazA1 LEU 66 HG -0.29 0.01 -0.52 -0.04 1.64 0.80 6pazA1 LEU 66 HD13 -0.93 -0.01 -0.11 -0.04 0.93 -0.17 6pazA1 LEU 66 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 6pazA1 THR 67 H -0.20 0.16 0.10 -0.55 8.28 7.80 6pazA1 THR 67 HA -0.13 0.32 0.96 -0.75 4.39 4.79 6pazA1 THR 67 HB -0.09 -0.07 0.10 -0.04 4.32 4.23 6pazA1 THR 67 HG23 -0.06 0.03 -0.20 -0.04 1.22 0.95 6pazA1 VAL 68 H -0.13 0.61 0.14 -0.55 8.24 8.31 6pazA1 VAL 68 HA -0.13 0.08 0.80 -0.75 4.13 4.13 6pazA1 VAL 68 HB -0.20 0.05 -0.26 -0.04 2.12 1.68 6pazA1 VAL 68 HG13 -0.39 -0.01 -0.25 -0.04 0.97 0.28 6pazA1 VAL 68 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.69 6pazA1 THR 69 H 0.04 0.09 0.07 -0.55 8.28 7.93 6pazA1 THR 69 HA 0.00 0.07 1.00 -0.75 4.39 4.71 6pazA1 THR 69 HB 0.02 0.02 -0.01 -0.04 4.32 4.32 6pazA1 THR 69 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 6pazA1 GLN 70 H 0.13 0.01 0.08 -0.55 8.47 8.15 6pazA1 GLN 70 HA 0.07 0.10 0.39 -0.75 4.36 4.16 6pazA1 GLN 70 HB2 0.13 -0.06 -0.03 -0.04 2.15 2.15 6pazA1 GLN 70 HB3 0.05 0.14 -0.02 -0.04 2.02 2.15 6pazA1 GLN 70 HG2 0.08 -0.15 0.02 -0.04 2.40 2.31 6pazA1 GLN 70 HG3 0.06 0.01 -0.46 -0.04 2.39 1.96 6pazA1 GLN 70 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 6pazA1 GLN 70 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.62 6pazA1 PRO 71 HA 0.10 0.14 0.45 -0.51 4.44 4.62 6pazA1 PRO 71 HB2 0.03 -0.06 0.03 -0.04 2.28 2.24 6pazA1 PRO 71 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 6pazA1 PRO 71 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 6pazA1 PRO 71 HG3 0.04 0.09 0.11 -0.04 2.03 2.22 6pazA1 PRO 71 HD2 0.04 0.06 0.21 -0.04 3.68 3.94 6pazA1 PRO 71 HD3 0.04 0.12 0.24 -0.04 3.65 4.01 6pazA1 GLY 72 H 0.09 0.75 0.34 -0.55 8.43 9.06 6pazA1 GLY 72 HA2 0.04 -0.18 0.35 -0.51 4.01 3.70 6pazA1 GLY 72 HA3 -0.01 0.13 0.79 -0.51 4.01 4.41 6pazA1 ALA 73 H -0.01 0.01 0.09 -0.55 8.40 7.95 6pazA1 ALA 73 HA 0.19 0.36 1.11 -0.75 4.34 5.24 6pazA1 ALA 73 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 6pazA1 TYR 74 H 0.29 0.65 0.33 -0.55 8.29 9.01 6pazA1 TYR 74 HA 0.03 0.28 1.14 -0.75 4.56 5.26 6pazA1 TYR 74 HB2 0.08 -0.08 0.13 -0.04 3.06 3.14 6pazA1 TYR 74 HB3 0.11 -0.02 -0.10 -0.04 2.98 2.93 6pazA1 TYR 74 HD2 0.13 0.03 -0.19 -0.04 7.15 7.08 6pazA1 TYR 74 HE2 0.09 0.06 -0.17 -0.04 6.85 6.79 6pazA1 LEU 75 H 0.04 0.78 0.31 -0.55 8.37 8.96 6pazA1 LEU 75 HA 0.07 0.24 1.13 -0.75 4.35 5.03 6pazA1 LEU 75 HB2 0.05 -0.02 0.06 -0.04 1.64 1.68 6pazA1 LEU 75 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 6pazA1 LEU 75 HG 0.07 0.04 -0.09 -0.04 1.64 1.61 6pazA1 LEU 75 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 6pazA1 LEU 75 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 6pazA1 VAL 76 H -0.00 0.67 0.37 -0.55 8.24 8.72 6pazA1 VAL 76 HA -0.10 0.17 1.12 -0.75 4.13 4.57 6pazA1 VAL 76 HB -0.10 -0.04 -0.05 -0.04 2.12 1.88 6pazA1 VAL 76 HG13 0.16 -0.00 -0.30 -0.04 0.97 0.79 6pazA1 VAL 76 HG23 -0.26 0.03 -0.17 -0.04 0.95 0.50 6pazA1 LYS 77 H -0.10 0.60 0.31 -0.55 8.42 8.68 6pazA1 LYS 77 HA 0.20 0.30 1.04 -0.75 4.32 5.10 6pazA1 LYS 77 HB2 0.09 0.06 -0.01 -0.04 1.87 1.97 6pazA1 LYS 77 HB3 -0.24 0.02 -0.18 -0.04 1.79 1.35 6pazA1 LYS 77 HG2 -0.20 0.14 -0.13 -0.04 1.46 1.22 6pazA1 LYS 77 HG3 -0.08 -0.19 -0.80 -0.04 1.46 0.35 6pazA1 LYS 77 HD2 -0.34 0.00 -0.15 -0.04 1.69 1.15 6pazA1 LYS 77 HD3 -0.97 0.03 -0.13 -0.04 1.68 0.57 6pazA1 LYS 77 HE2 -0.27 0.07 -0.15 -0.04 2.99 2.60 6pazA1 LYS 77 HE3 -0.17 -0.09 -0.13 -0.04 2.99 2.56 6pazA1 CYS 78 H 0.33 0.61 0.15 -0.55 8.50 9.04 6pazA1 CYS 78 HA 0.17 0.26 0.63 -0.75 4.58 4.88 6pazA1 CYS 78 HB2 0.01 0.17 0.05 -0.04 2.97 3.16 6pazA1 CYS 78 HB3 0.19 0.03 0.09 -0.04 2.97 3.24 6pazA1 THR 79 H 0.02 0.18 -0.09 -0.55 8.28 7.84 6pazA1 THR 79 HA -0.02 0.12 0.29 -0.75 4.39 4.03 6pazA1 THR 79 HB -0.03 -0.04 -0.02 -0.04 4.32 4.19 6pazA1 THR 79 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 6pazA1 ILE 80 H -0.03 -0.00 -0.23 -0.55 8.25 7.43 6pazA1 ILE 80 HA -0.14 0.11 0.39 -0.75 4.18 3.80 6pazA1 ILE 80 HB -0.25 -0.02 0.10 -0.04 1.89 1.68 6pazA1 ILE 80 HG12 -0.12 0.04 -0.02 -0.04 1.49 1.36 6pazA1 ILE 80 HG13 -0.08 -0.13 -0.04 -0.04 1.21 0.92 6pazA1 ILE 80 HG23 -0.56 0.03 -0.02 -0.04 0.93 0.35 6pazA1 ILE 80 HD13 -0.06 0.01 -0.17 -0.04 0.88 0.61 6pazA1 HIS 81 H 0.07 0.08 -0.26 -0.55 8.41 7.75 6pazA1 HIS 81 HA 0.06 0.21 0.85 -0.75 4.63 4.99 6pazA1 HIS 81 HB2 0.08 0.01 0.03 -0.04 3.26 3.35 6pazA1 HIS 81 HB3 0.06 0.02 0.14 -0.04 3.20 3.38 6pazA1 HIS 81 HD2 0.03 0.01 -0.04 -0.04 6.97 6.93 6pazA1 HIS 81 HE1 -0.26 0.11 -0.07 -0.04 7.75 7.49 6pazA1 TYR 82 H 0.20 0.32 -0.22 -0.55 8.29 8.05 6pazA1 TYR 82 HA 0.09 0.10 0.40 -0.75 4.56 4.40 6pazA1 TYR 82 HB2 0.04 0.13 0.06 -0.04 3.06 3.25 6pazA1 TYR 82 HB3 0.02 -0.01 0.08 -0.04 2.98 3.04 6pazA1 TYR 82 HD2 0.04 0.03 -0.05 -0.04 7.15 7.12 6pazA1 TYR 82 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 6pazA1 ALA 83 H 0.07 0.17 -0.17 -0.55 8.40 7.92 6pazA1 ALA 83 HA -0.21 0.05 0.38 -0.75 4.34 3.81 6pazA1 ALA 83 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 6pazA1 MET 84 H 0.06 0.21 -0.45 -0.55 8.47 7.75 6pazA1 MET 84 HA 0.00 0.10 0.66 -0.75 4.52 4.54 6pazA1 MET 84 HB2 0.07 0.08 0.06 -0.04 2.15 2.33 6pazA1 MET 84 HB3 0.03 0.01 0.13 -0.04 2.03 2.16 6pazA1 MET 84 HG2 0.05 -0.00 -0.07 -0.04 2.63 2.57 6pazA1 MET 84 HG3 0.10 -0.11 -0.01 -0.04 2.56 2.50 6pazA1 MET 84 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 6pazA1 GLY 85 H -0.03 0.37 -0.40 -0.55 8.43 7.83 6pazA1 GLY 85 HA2 -0.01 -0.08 0.12 -0.51 4.01 3.54 6pazA1 GLY 85 HA3 0.01 0.16 0.58 -0.51 4.01 4.25 6pazA1 MET 86 H 0.13 0.26 -0.04 -0.55 8.47 8.27 6pazA1 MET 86 HA 0.13 0.24 0.56 -0.75 4.52 4.69 6pazA1 MET 86 HB2 0.07 0.08 -0.04 -0.04 2.15 2.22 6pazA1 MET 86 HB3 0.18 -0.23 0.00 -0.04 2.03 1.94 6pazA1 MET 86 HG2 -0.32 -0.09 -0.30 -0.04 2.63 1.87 6pazA1 MET 86 HG3 -0.22 0.06 -0.49 -0.04 2.56 1.87 6pazA1 MET 86 HE3 -1.06 0.01 -0.24 -0.04 2.10 0.77 6pazA1 ILE 87 H 0.27 0.41 0.32 -0.55 8.25 8.69 6pazA1 ILE 87 HA 0.29 0.14 1.00 -0.75 4.18 4.86 6pazA1 ILE 87 HB 0.13 0.07 0.00 -0.04 1.89 2.05 6pazA1 ILE 87 HG12 0.14 0.01 -0.10 -0.04 1.49 1.49 6pazA1 ILE 87 HG13 0.15 -0.00 0.01 -0.04 1.21 1.32 6pazA1 ILE 87 HG23 0.29 -0.03 -0.23 -0.04 0.93 0.92 6pazA1 ILE 87 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.75 6pazA1 ALA 88 H -0.07 0.54 0.32 -0.55 8.40 8.63 6pazA1 ALA 88 HA 0.06 0.24 0.86 -0.75 4.34 4.74 6pazA1 ALA 88 HB3 -0.23 -0.02 -0.13 -0.04 1.41 0.99 6pazA1 LEU 89 H 0.08 0.81 0.30 -0.55 8.37 9.02 6pazA1 LEU 89 HA 0.09 0.28 1.08 -0.75 4.35 5.04 6pazA1 LEU 89 HB2 0.13 -0.00 -0.02 -0.04 1.64 1.71 6pazA1 LEU 89 HB3 0.24 0.01 0.18 -0.04 1.64 2.03 6pazA1 LEU 89 HG 0.18 -0.01 -0.40 -0.04 1.64 1.37 6pazA1 LEU 89 HD13 0.11 0.02 -0.17 -0.04 0.93 0.85 6pazA1 LEU 89 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 6pazA1 ILE 90 H 0.11 0.69 0.31 -0.55 8.25 8.80 6pazA1 ILE 90 HA -0.11 0.28 1.02 -0.75 4.18 4.61 6pazA1 ILE 90 HB -0.03 -0.05 0.08 -0.04 1.89 1.85 6pazA1 ILE 90 HG12 -0.05 0.03 -0.22 -0.04 1.49 1.21 6pazA1 ILE 90 HG13 0.03 -0.06 -0.37 -0.04 1.21 0.77 6pazA1 ILE 90 HG23 -0.17 0.00 -0.27 -0.04 0.93 0.45 6pazA1 ILE 90 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.72 6pazA1 ALA 91 H -0.17 0.77 0.32 -0.55 8.40 8.77 6pazA1 ALA 91 HA 0.12 0.13 1.03 -0.75 4.34 4.86 6pazA1 ALA 91 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 6pazA1 VAL 92 H 0.14 0.85 0.24 -0.55 8.24 8.92 6pazA1 VAL 92 HA 0.00 0.32 0.88 -0.75 4.13 4.58 6pazA1 VAL 92 HB 0.19 -0.01 0.13 -0.04 2.12 2.39 6pazA1 VAL 92 HG13 0.03 -0.02 -0.48 -0.04 0.97 0.46 6pazA1 VAL 92 HG23 -0.07 -0.01 -0.32 -0.04 0.95 0.50 6pazA1 GLY 93 H 0.01 0.47 0.28 -0.55 8.43 8.64 6pazA1 GLY 93 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 6pazA1 GLY 93 HA3 0.03 0.08 0.62 -0.51 4.01 4.23 6pazA1 ASP 94 H 0.02 0.10 0.14 -0.55 8.40 8.12 6pazA1 ASP 94 HA 0.04 0.18 0.77 -0.75 4.63 4.86 6pazA1 ASP 94 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 6pazA1 ASP 94 HB3 0.02 0.01 0.03 -0.04 2.70 2.73 6pazA1 SER 95 H 0.04 0.12 0.10 -0.55 8.46 8.17 6pazA1 SER 95 HA 0.03 0.04 0.30 -0.75 4.49 4.11 6pazA1 SER 95 HB2 0.02 0.07 -0.31 -0.04 3.95 3.69 6pazA1 SER 95 HB3 0.02 -0.00 0.12 -0.04 3.93 4.02 6pazA1 PRO 96 HA 0.03 0.08 0.30 -0.51 4.44 4.35 6pazA1 PRO 96 HB2 0.05 -0.15 -0.06 -0.04 2.28 2.07 6pazA1 PRO 96 HB3 0.07 0.11 -0.22 -0.04 2.02 1.94 6pazA1 PRO 96 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 6pazA1 PRO 96 HG3 0.09 0.12 -0.07 -0.04 2.03 2.13 6pazA1 PRO 96 HD2 0.05 0.06 0.09 -0.04 3.68 3.84 6pazA1 PRO 96 HD3 0.06 0.20 -0.10 -0.04 3.65 3.77 6pazA1 ALA 97 H 0.01 0.19 0.22 -0.55 8.40 8.28 6pazA1 ALA 97 HA 0.01 0.15 0.38 -0.75 4.34 4.12 6pazA1 ALA 97 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 6pazA1 ASN 98 H -0.00 0.03 -0.22 -0.55 8.53 7.79 6pazA1 ASN 98 HA -0.01 0.18 0.74 -0.75 4.76 4.92 6pazA1 ASN 98 HB2 -0.03 0.07 0.09 -0.04 2.88 2.98 6pazA1 ASN 98 HB3 -0.03 0.02 0.01 -0.04 2.79 2.74 6pazA1 ASN 98 HD21 -0.12 0.53 -0.09 -0.04 7.03 7.31 6pazA1 ASN 98 HD22 -0.07 0.05 -0.25 -0.04 7.74 7.43 6pazA1 LEU 99 H 0.02 0.44 -0.32 -0.55 8.37 7.96 6pazA1 LEU 99 HA 0.03 0.10 0.38 -0.75 4.35 4.10 6pazA1 LEU 99 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 6pazA1 LEU 99 HB3 0.03 0.05 0.05 -0.04 1.64 1.73 6pazA1 LEU 99 HG 0.03 -0.01 -0.27 -0.04 1.64 1.35 6pazA1 LEU 99 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 6pazA1 LEU 99 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 6pazA1 ASP 100 H 0.01 0.19 -0.12 -0.55 8.40 7.93 6pazA1 ASP 100 HA 0.01 0.10 0.42 -0.75 4.63 4.41 6pazA1 ASP 100 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 6pazA1 ASP 100 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 6pazA1 GLN 101 H 0.00 0.06 -0.37 -0.55 8.47 7.62 6pazA1 GLN 101 HA 0.00 0.05 0.32 -0.75 4.36 3.98 6pazA1 GLN 101 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 6pazA1 GLN 101 HB3 -0.00 0.11 0.10 -0.04 2.02 2.19 6pazA1 GLN 101 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 6pazA1 GLN 101 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 6pazA1 GLN 101 HE21 -0.01 0.29 0.01 -0.04 6.97 7.21 6pazA1 GLN 101 HE22 -0.00 -0.10 -0.09 -0.04 7.69 7.45 6pazA1 ILE 102 H 0.01 0.41 -0.20 -0.55 8.25 7.92 6pazA1 ILE 102 HA 0.01 0.05 0.38 -0.75 4.18 3.86 6pazA1 ILE 102 HB 0.02 0.05 0.12 -0.04 1.89 2.04 6pazA1 ILE 102 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 6pazA1 ILE 102 HG13 -0.01 0.02 -0.00 -0.04 1.21 1.19 6pazA1 ILE 102 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 6pazA1 ILE 102 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.55 6pazA1 VAL 103 H 0.02 0.46 -0.19 -0.55 8.24 7.97 6pazA1 VAL 103 HA 0.03 0.02 0.33 -0.75 4.13 3.75 6pazA1 VAL 103 HB 0.01 0.04 0.11 -0.04 2.12 2.24 6pazA1 VAL 103 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 6pazA1 VAL 103 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 6pazA1 SER 104 H 0.01 0.38 -0.32 -0.55 8.46 7.98 6pazA1 SER 104 HA 0.01 0.03 0.44 -0.75 4.49 4.21 6pazA1 SER 104 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 6pazA1 SER 104 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 6pazA1 ALA 105 H 0.02 0.30 -0.35 -0.55 8.40 7.82 6pazA1 ALA 105 HA 0.01 -0.07 0.38 -0.75 4.34 3.91 6pazA1 ALA 105 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 6pazA1 LYS 106 H 0.02 0.03 0.14 -0.55 8.42 8.06 6pazA1 LYS 106 HA 0.02 0.10 0.57 -0.75 4.32 4.25 6pazA1 LYS 106 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 6pazA1 LYS 106 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 6pazA1 LYS 106 HG2 0.01 0.02 0.01 -0.04 1.46 1.47 6pazA1 LYS 106 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 6pazA1 LYS 106 HD2 0.02 -0.01 -0.13 -0.04 1.69 1.54 6pazA1 LYS 106 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 6pazA1 LYS 106 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 6pazA1 LYS 106 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 6pazA1 LYS 107 H 0.02 0.32 0.20 -0.55 8.42 8.40 6pazA1 LYS 107 HA 0.08 0.05 0.53 -0.75 4.32 4.22 6pazA1 LYS 107 HB2 0.11 -0.06 -0.01 -0.04 1.87 1.87 6pazA1 LYS 107 HB3 0.12 0.13 -0.31 -0.04 1.79 1.69 6pazA1 LYS 107 HG2 0.04 0.16 -0.16 -0.04 1.46 1.46 6pazA1 LYS 107 HG3 0.02 -0.05 -0.28 -0.04 1.46 1.11 6pazA1 LYS 107 HD2 0.05 -0.05 -0.22 -0.04 1.69 1.44 6pazA1 LYS 107 HD3 0.11 -0.07 -0.20 -0.04 1.68 1.48 6pazA1 LYS 107 HE2 0.06 -0.06 -0.14 -0.04 2.99 2.81 6pazA1 LYS 107 HE3 0.06 -0.07 -0.33 -0.04 2.99 2.61 6pazA1 PRO 108 HA -0.06 0.03 0.43 -0.51 4.44 4.33 6pazA1 PRO 108 HB2 -0.26 -0.07 0.13 -0.04 2.28 2.04 6pazA1 PRO 108 HB3 -0.15 0.07 0.17 -0.04 2.02 2.08 6pazA1 PRO 108 HG2 -0.57 0.07 0.01 -0.04 2.03 1.50 6pazA1 PRO 108 HG3 -0.12 0.05 0.08 -0.04 2.03 2.00 6pazA1 PRO 108 HD2 -0.23 0.15 0.15 -0.04 3.68 3.71 6pazA1 PRO 108 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 6pazA1 LYS 109 H -0.04 0.16 0.23 -0.55 8.42 8.21 6pazA1 LYS 109 HA -0.02 0.16 0.49 -0.75 4.32 4.20 6pazA1 LYS 109 HB2 -0.01 0.07 0.16 -0.04 1.87 2.04 6pazA1 LYS 109 HB3 -0.02 -0.03 0.19 -0.04 1.79 1.89 6pazA1 LYS 109 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 6pazA1 LYS 109 HG3 -0.01 0.01 -0.37 -0.04 1.46 1.05 6pazA1 LYS 109 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 6pazA1 LYS 109 HD3 -0.01 0.03 0.07 -0.04 1.68 1.74 6pazA1 LYS 109 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 6pazA1 LYS 109 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 6pazA1 ILE 110 H -0.05 0.07 -0.20 -0.55 8.25 7.52 6pazA1 ILE 110 HA -0.02 0.08 0.50 -0.75 4.18 3.99 6pazA1 ILE 110 HB -0.02 -0.02 0.07 -0.04 1.89 1.87 6pazA1 ILE 110 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.33 6pazA1 ILE 110 HG13 -0.02 -0.01 -0.47 -0.04 1.21 0.66 6pazA1 ILE 110 HG23 -0.07 0.00 0.06 -0.04 0.93 0.89 6pazA1 ILE 110 HD13 -0.00 -0.01 0.07 -0.04 0.88 0.90 6pazA1 VAL 111 H -0.10 0.07 -0.29 -0.55 8.24 7.37 6pazA1 VAL 111 HA 0.00 0.12 0.45 -0.75 4.13 3.95 6pazA1 VAL 111 HB -0.01 0.01 0.00 -0.04 2.12 2.08 6pazA1 VAL 111 HG13 -0.43 0.01 0.03 -0.04 0.97 0.54 6pazA1 VAL 111 HG23 0.11 0.01 -0.22 -0.04 0.95 0.80 6pazA1 GLN 112 H -0.02 0.50 -0.20 -0.55 8.47 8.21 6pazA1 GLN 112 HA 0.02 0.06 0.31 -0.75 4.36 4.00 6pazA1 GLN 112 HB2 0.01 0.11 0.04 -0.04 2.15 2.26 6pazA1 GLN 112 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 6pazA1 GLN 112 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 6pazA1 GLN 112 HG3 0.01 -0.08 -0.18 -0.04 2.39 2.09 6pazA1 GLN 112 HE21 0.02 0.33 0.10 -0.04 6.97 7.38 6pazA1 GLN 112 HE22 0.01 -0.14 0.00 -0.04 7.69 7.52 6pazA1 GLU 113 H 0.00 0.47 -0.17 -0.55 8.60 8.36 6pazA1 GLU 113 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 6pazA1 GLU 113 HB2 0.00 0.13 0.20 -0.04 2.09 2.39 6pazA1 GLU 113 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 6pazA1 GLU 113 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 6pazA1 GLU 113 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 6pazA1 ARG 114 H 0.02 0.47 -0.13 -0.55 8.46 8.27 6pazA1 ARG 114 HA 0.03 -0.02 0.43 -0.75 4.34 4.03 6pazA1 ARG 114 HB2 0.04 0.14 0.23 -0.04 1.90 2.27 6pazA1 ARG 114 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.80 6pazA1 ARG 114 HG2 0.04 -0.09 0.08 -0.04 1.67 1.66 6pazA1 ARG 114 HG3 0.03 -0.05 0.07 -0.04 1.67 1.67 6pazA1 ARG 114 HD2 0.04 0.02 0.14 -0.04 3.22 3.38 6pazA1 ARG 114 HD3 0.06 0.02 0.11 -0.04 3.22 3.37 6pazA1 LEU 115 H 0.04 0.65 -0.15 -0.55 8.37 8.36 6pazA1 LEU 115 HA 0.06 -0.01 0.39 -0.75 4.35 4.03 6pazA1 LEU 115 HB2 0.06 -0.00 0.01 -0.04 1.64 1.67 6pazA1 LEU 115 HB3 0.04 0.15 0.13 -0.04 1.64 1.91 6pazA1 LEU 115 HG 0.03 -0.02 -0.25 -0.04 1.64 1.36 6pazA1 LEU 115 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 6pazA1 LEU 115 HD23 0.05 0.00 -0.14 -0.04 0.89 0.75 6pazA1 GLU 116 H 0.02 0.60 -0.16 -0.55 8.60 8.52 6pazA1 GLU 116 HA 0.00 -0.02 0.34 -0.75 4.29 3.86 6pazA1 GLU 116 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 6pazA1 GLU 116 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 6pazA1 GLU 116 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 6pazA1 GLU 116 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 6pazA1 LYS 117 H 0.01 0.54 -0.16 -0.55 8.42 8.26 6pazA1 LYS 117 HA -0.01 -0.10 0.43 -0.75 4.32 3.89 6pazA1 LYS 117 HB2 0.01 0.15 0.17 -0.04 1.87 2.17 6pazA1 LYS 117 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 6pazA1 LYS 117 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 6pazA1 LYS 117 HG3 -0.00 -0.10 0.06 -0.04 1.46 1.39 6pazA1 LYS 117 HD2 0.01 0.18 0.00 -0.04 1.69 1.84 6pazA1 LYS 117 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 6pazA1 LYS 117 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 6pazA1 LYS 117 HE3 0.00 -0.12 -0.11 -0.04 2.99 2.72 6pazA1 VAL 118 H 0.02 0.55 -0.23 -0.55 8.24 8.02 6pazA1 VAL 118 HA -0.00 0.03 0.27 -0.75 4.13 3.68 6pazA1 VAL 118 HB 0.08 -0.11 -0.05 -0.04 2.12 1.99 6pazA1 VAL 118 HG13 0.07 0.07 0.01 -0.04 0.97 1.08 6pazA1 VAL 118 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 6pazA1 ILE 119 H -0.03 0.50 -0.17 -0.55 8.25 8.01 6pazA1 ILE 119 HA -0.23 0.06 0.44 -0.75 4.18 3.70 6pazA1 ILE 119 HB -0.04 0.04 0.02 -0.04 1.89 1.87 6pazA1 ILE 119 HG12 -0.01 -0.06 -0.09 -0.04 1.49 1.30 6pazA1 ILE 119 HG13 -0.00 0.35 0.03 -0.04 1.21 1.55 6pazA1 ILE 119 HG23 -0.06 -0.03 0.01 -0.04 0.93 0.80 6pazA1 ILE 119 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.75 6pazA1 ALA 120 H -0.05 0.45 -0.29 -0.55 8.40 7.97 6pazA1 ALA 120 HA -0.05 0.09 0.72 -0.75 4.34 4.35 6pazA1 ALA 120 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.45 6pazA1 SER 121 H -0.02 0.17 0.16 -0.55 8.46 8.22 6pazA1 SER 121 HA -0.02 0.05 0.46 -0.75 4.49 4.22 6pazA1 SER 121 HB2 -0.01 0.03 0.19 -0.04 3.95 4.13 6pazA1 SER 121 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 6pazA1 ALA 122 H -0.08 0.10 -1.11 -0.55 8.40 6.76 6pazA1 ALA 122 HA -0.03 0.02 0.69 -0.75 4.34 4.26 6pazA1 ALA 122 HB3 -0.08 0.76 0.15 -0.04 1.41 2.20 6pazA1 LYS 123 H -0.15 0.15 -0.18 -0.55 8.42 7.69 6pazA1 LYS 123 HA -0.13 0.13 0.63 -0.75 4.32 4.20 6pazA1 LYS 123 HB2 -0.76 0.01 -0.15 -0.04 1.87 0.93 6pazA1 LYS 123 HB3 -0.29 0.22 0.14 -0.04 1.79 1.82 6pazA1 LYS 123 HG2 -0.07 -0.04 0.09 -0.04 1.46 1.40 6pazA1 LYS 123 HG3 -0.11 -0.05 0.02 -0.04 1.46 1.28 6pazA1 LYS 123 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.56 6pazA1 LYS 123 HD3 -0.12 0.05 0.07 -0.04 1.68 1.64 6pazA1 LYS 123 HE2 -0.04 -0.04 0.07 -0.04 2.99 2.94 6pazA1 LYS 123 HE3 -0.03 -0.08 0.05 -0.04 2.99 2.88