============================================================================= 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. PHE 10 1.000 -17.738 -1.903 29.850 -99.200 -91.000 TYR 14 0.840 -12.822 0.060 31.719 -99.200 -91.000 TYR 21 0.840 -12.396 12.951 32.222 -99.200 -91.000 PHE 22 1.000 -18.632 8.095 28.320 -99.200 -91.000 HIS 39 0.900 -19.817 -6.378 16.972 -99.200 -91.000 HIS 52 0.900 -13.098 -7.541 7.929 -99.200 -91.000 TYR 53 0.840 -13.524 -8.031 15.158 -99.200 -91.000 PHE 64 1.000 -5.542 -8.289 21.623 -99.200 -91.000 TRP 65 1.040 -8.904 -7.098 18.635 -99.200 -91.000 TRP6 65 1.020 -8.052 -4.919 18.973 -99.200 -91.000 HIS 79 0.900 -9.302 0.359 17.647 -99.200 -91.000 PHE 83 1.000 -14.096 2.615 27.722 -99.200 -91.000 PHE 90 1.000 -10.446 14.115 17.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pukA1 ASN 8 HA 0.01 -0.00 0.23 -0.75 4.76 4.24 2pukA1 ASN 8 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2pukA1 ASN 8 HB3 0.01 -0.29 0.06 -0.04 2.79 2.53 2pukA1 ASN 8 HD21 0.00 0.09 0.02 -0.04 7.03 7.11 2pukA1 ASN 8 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2pukA1 LYS 9 H 0.01 0.14 0.15 -0.55 8.42 8.16 2pukA1 LYS 9 HA 0.01 0.21 0.84 -0.75 4.32 4.63 2pukA1 LYS 9 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2pukA1 LYS 9 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 2pukA1 LYS 9 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 2pukA1 LYS 9 HG3 0.01 0.02 -0.33 -0.04 1.46 1.12 2pukA1 LYS 9 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2pukA1 LYS 9 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 2pukA1 LYS 9 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2pukA1 LYS 9 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2pukA1 THR 10 H 0.01 0.06 0.08 -0.55 8.28 7.88 2pukA1 THR 10 HA 0.01 0.18 0.51 -0.75 4.39 4.33 2pukA1 THR 10 HB 0.01 -0.00 0.03 -0.04 4.32 4.31 2pukA1 THR 10 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2pukA1 LEU 11 H 0.01 0.10 -0.13 -0.55 8.37 7.80 2pukA1 LEU 11 HA 0.02 0.09 0.38 -0.75 4.35 4.09 2pukA1 LEU 11 HB2 0.01 0.03 0.06 -0.04 1.64 1.69 2pukA1 LEU 11 HB3 0.01 0.10 -0.02 -0.04 1.64 1.69 2pukA1 LEU 11 HG 0.01 -0.04 -0.17 -0.04 1.64 1.39 2pukA1 LEU 11 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2pukA1 LEU 11 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2pukA1 ALA 12 H 0.02 0.18 -0.52 -0.55 8.40 7.54 2pukA1 ALA 12 HA 0.03 0.02 0.40 -0.75 4.34 4.04 2pukA1 ALA 12 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 2pukA1 ALA 13 H 0.03 0.33 -0.35 -0.55 8.40 7.86 2pukA1 ALA 13 HA 0.05 0.03 0.48 -0.75 4.34 4.15 2pukA1 ALA 13 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 2pukA1 MET 14 H 0.04 0.55 -0.13 -0.55 8.47 8.39 2pukA1 MET 14 HA 0.12 0.06 0.43 -0.75 4.52 4.38 2pukA1 MET 14 HB2 0.03 0.11 0.10 -0.04 2.15 2.34 2pukA1 MET 14 HB3 0.04 0.02 0.07 -0.04 2.03 2.11 2pukA1 MET 14 HG2 0.02 0.01 -0.06 -0.04 2.63 2.56 2pukA1 MET 14 HG3 0.08 -0.06 -0.03 -0.04 2.56 2.50 2pukA1 MET 14 HE3 -0.05 0.03 -0.13 -0.04 2.10 1.91 2pukA1 LYS 15 H 0.06 0.79 -0.02 -0.55 8.42 8.69 2pukA1 LYS 15 HA 0.06 -0.03 0.39 -0.75 4.32 3.99 2pukA1 LYS 15 HB2 0.04 -0.00 0.08 -0.04 1.87 1.94 2pukA1 LYS 15 HB3 0.06 0.13 0.18 -0.04 1.79 2.12 2pukA1 LYS 15 HG2 0.08 -0.00 -0.28 -0.04 1.46 1.21 2pukA1 LYS 15 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 2pukA1 LYS 15 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.59 2pukA1 LYS 15 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 2pukA1 LYS 15 HE2 0.06 0.26 0.06 -0.04 2.99 3.32 2pukA1 LYS 15 HE3 0.04 -0.16 0.06 -0.04 2.99 2.89 2pukA1 ASN 16 H 0.10 0.49 -0.29 -0.55 8.53 8.28 2pukA1 ASN 16 HA 0.09 -0.03 0.38 -0.75 4.76 4.46 2pukA1 ASN 16 HB2 0.08 0.19 0.20 -0.04 2.88 3.32 2pukA1 ASN 16 HB3 0.10 0.01 -0.03 -0.04 2.79 2.83 2pukA1 ASN 16 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 2pukA1 ASN 16 HD22 0.05 0.19 0.05 -0.04 7.74 7.99 2pukA1 PHE 17 H 0.26 0.47 -0.17 -0.55 8.34 8.35 2pukA1 PHE 17 HA 0.09 0.01 0.45 -0.75 4.62 4.42 2pukA1 PHE 17 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 2pukA1 PHE 17 HB3 0.05 0.12 0.21 -0.04 3.06 3.40 2pukA1 PHE 17 HD2 0.05 0.01 -0.02 -0.04 7.28 7.27 2pukA1 PHE 17 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.14 2pukA1 PHE 17 HZ -0.34 -0.06 -0.25 -0.04 7.32 6.62 2pukA1 ALA 18 H 0.19 0.56 -0.12 -0.55 8.40 8.49 2pukA1 ALA 18 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 2pukA1 ALA 18 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 2pukA1 GLU 19 H 0.17 0.50 -0.13 -0.55 8.60 8.59 2pukA1 GLU 19 HA 0.16 0.11 0.45 -0.75 4.29 4.25 2pukA1 GLU 19 HB2 0.10 0.05 0.20 -0.04 2.09 2.40 2pukA1 GLU 19 HB3 0.04 -0.00 0.09 -0.04 1.99 2.08 2pukA1 GLU 19 HG2 0.20 -0.02 0.12 -0.04 2.34 2.60 2pukA1 GLU 19 HG3 0.27 0.07 0.06 -0.04 2.34 2.70 2pukA1 GLN 20 H 0.05 0.70 0.03 -0.55 8.47 8.70 2pukA1 GLN 20 HA -0.02 0.00 0.50 -0.75 4.36 4.09 2pukA1 GLN 20 HB2 0.05 0.15 0.21 -0.04 2.15 2.52 2pukA1 GLN 20 HB3 0.03 -0.03 0.00 -0.04 2.02 1.98 2pukA1 GLN 20 HG2 0.01 -0.04 0.05 -0.04 2.40 2.39 2pukA1 GLN 20 HG3 0.03 -0.03 0.08 -0.04 2.39 2.43 2pukA1 GLN 20 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2pukA1 GLN 20 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 2pukA1 TYR 21 H -0.06 0.75 -0.06 -0.55 8.29 8.38 2pukA1 TYR 21 HA -0.19 0.01 0.34 -0.75 4.56 3.97 2pukA1 TYR 21 HB2 -0.60 0.01 0.09 -0.04 3.06 2.52 2pukA1 TYR 21 HB3 -0.63 0.02 0.05 -0.04 2.98 2.39 2pukA1 TYR 21 HD2 -0.91 -0.01 -0.13 -0.04 7.15 6.06 2pukA1 TYR 21 HE2 -0.50 -0.02 -0.09 -0.04 6.85 6.21 2pukA1 ALA 22 H 0.07 0.52 -0.24 -0.55 8.40 8.20 2pukA1 ALA 22 HA -0.04 -0.06 0.33 -0.75 4.34 3.81 2pukA1 ALA 22 HB3 0.04 0.09 0.06 -0.04 1.41 1.57 2pukA1 LYS 23 H -0.15 0.44 -0.12 -0.55 8.42 8.02 2pukA1 LYS 23 HA -0.24 0.03 0.50 -0.75 4.32 3.85 2pukA1 LYS 23 HB2 -0.11 0.16 0.19 -0.04 1.87 2.06 2pukA1 LYS 23 HB3 -0.12 -0.08 0.06 -0.04 1.79 1.61 2pukA1 LYS 23 HG2 -0.18 -0.08 0.09 -0.04 1.46 1.25 2pukA1 LYS 23 HG3 -0.14 0.39 0.21 -0.04 1.46 1.87 2pukA1 LYS 23 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.59 2pukA1 LYS 23 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.53 2pukA1 LYS 23 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.81 2pukA1 LYS 23 HE3 -0.10 -0.05 -0.00 -0.04 2.99 2.79 2pukA1 ARG 24 H -0.21 0.43 -0.20 -0.55 8.46 7.93 2pukA1 ARG 24 HA -0.14 0.00 0.39 -0.75 4.34 3.84 2pukA1 ARG 24 HB2 -0.13 0.05 0.11 -0.04 1.90 1.90 2pukA1 ARG 24 HB3 -0.30 0.09 0.07 -0.04 1.80 1.62 2pukA1 ARG 24 HG2 -0.14 0.01 0.08 -0.04 1.67 1.59 2pukA1 ARG 24 HG3 -0.09 -0.05 0.09 -0.04 1.67 1.58 2pukA1 ARG 24 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2pukA1 ARG 24 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2pukA1 THR 25 H -0.31 0.23 -0.59 -0.55 8.28 7.06 2pukA1 THR 25 HA -0.24 0.17 0.87 -0.75 4.39 4.44 2pukA1 THR 25 HB -0.32 -0.05 0.06 -0.04 4.32 3.98 2pukA1 THR 25 HG23 -0.98 -0.01 -0.14 -0.04 1.22 0.04 2pukA1 ASP 26 H -0.20 0.24 -0.04 -0.55 8.40 7.84 2pukA1 ASP 26 HA -0.18 0.02 0.33 -0.75 4.63 4.05 2pukA1 ASP 26 HB2 -0.05 0.21 -0.01 -0.04 2.71 2.83 2pukA1 ASP 26 HB3 0.01 -0.08 0.26 -0.04 2.70 2.85 2pukA1 THR 27 H -0.21 0.48 0.03 -0.55 8.28 8.03 2pukA1 THR 27 HA 0.09 0.27 0.89 -0.75 4.39 4.90 2pukA1 THR 27 HB 0.22 -0.16 -0.22 -0.04 4.32 4.12 2pukA1 THR 27 HG23 0.09 0.03 -0.44 -0.04 1.22 0.86 2pukA1 TYR 28 H 0.26 0.65 0.25 -0.55 8.29 8.89 2pukA1 TYR 28 HA -0.10 0.16 0.84 -0.75 4.56 4.71 2pukA1 TYR 28 HB2 0.04 0.02 -0.13 -0.04 3.06 2.95 2pukA1 TYR 28 HB3 0.00 -0.03 -0.28 -0.04 2.98 2.64 2pukA1 TYR 28 HD2 -0.03 -0.01 -0.33 -0.04 7.15 6.74 2pukA1 TYR 28 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 2pukA1 PHE 29 H -0.01 0.49 0.17 -0.55 8.34 8.45 2pukA1 PHE 29 HA 0.03 0.29 0.59 -0.75 4.62 4.77 2pukA1 PHE 29 HB2 0.05 -0.04 -0.03 -0.04 3.15 3.08 2pukA1 PHE 29 HB3 0.01 -0.09 0.07 -0.04 3.06 3.01 2pukA1 PHE 29 HD2 0.01 0.09 -0.29 -0.04 7.28 7.05 2pukA1 PHE 29 HE2 0.03 -0.03 -0.29 -0.04 7.38 7.05 2pukA1 PHE 29 HZ 0.01 -0.02 -0.59 -0.04 7.32 6.68 2pukA1 CYS 30 H 0.12 0.15 0.15 -0.55 8.50 8.37 2pukA1 CYS 30 HA 0.14 0.28 0.51 -0.75 4.58 4.77 2pukA1 CYS 30 HB2 0.02 0.22 0.17 -0.04 2.97 3.35 2pukA1 CYS 30 HB3 0.04 -0.09 -0.04 -0.04 2.97 2.84 2pukA1 SER 31 H 0.13 0.72 0.29 -0.55 8.46 9.05 2pukA1 SER 31 HA 0.08 0.01 0.57 -0.75 4.49 4.39 2pukA1 SER 31 HB2 0.04 -0.03 0.13 -0.04 3.95 4.05 2pukA1 SER 31 HB3 0.06 0.19 -0.04 -0.04 3.93 4.10 2pukA1 ASP 32 H 0.09 0.11 -0.31 -0.55 8.40 7.75 2pukA1 ASP 32 HA 0.04 0.18 0.83 -0.75 4.63 4.94 2pukA1 ASP 32 HB2 0.07 0.10 0.06 -0.04 2.71 2.90 2pukA1 ASP 32 HB3 0.05 0.01 0.19 -0.04 2.70 2.91 2pukA1 LEU 33 H 0.04 0.30 -0.06 -0.55 8.37 8.11 2pukA1 LEU 33 HA 0.03 0.09 0.26 -0.75 4.35 3.97 2pukA1 LEU 33 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 2pukA1 LEU 33 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 2pukA1 LEU 33 HG 0.09 0.12 0.02 -0.04 1.64 1.82 2pukA1 LEU 33 HD13 0.07 -0.00 0.07 -0.04 0.93 1.03 2pukA1 LEU 33 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.02 2pukA1 SER 34 H 0.01 0.11 -0.36 -0.55 8.46 7.68 2pukA1 SER 34 HA -0.02 0.08 0.46 -0.75 4.49 4.26 2pukA1 SER 34 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2pukA1 SER 34 HB3 0.00 0.01 0.06 -0.04 3.93 3.95 2pukA1 VAL 35 H -0.02 0.47 -0.16 -0.55 8.24 7.99 2pukA1 VAL 35 HA -0.05 0.08 0.58 -0.75 4.13 3.98 2pukA1 VAL 35 HB -0.02 0.23 0.23 -0.04 2.12 2.51 2pukA1 VAL 35 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2pukA1 VAL 35 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 2pukA1 THR 36 H -0.07 0.16 -0.06 -0.55 8.28 7.76 2pukA1 THR 36 HA -0.23 0.08 0.45 -0.75 4.39 3.94 2pukA1 THR 36 HB -0.15 0.10 0.16 -0.04 4.32 4.39 2pukA1 THR 36 HG23 -0.83 -0.00 -0.09 -0.04 1.22 0.25 2pukA1 ALA 37 H -0.08 0.60 -0.20 -0.55 8.40 8.17 2pukA1 ALA 37 HA -0.09 -0.03 0.31 -0.75 4.34 3.78 2pukA1 ALA 37 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2pukA1 VAL 38 H -0.06 0.48 -0.22 -0.55 8.24 7.88 2pukA1 VAL 38 HA -0.05 0.02 0.37 -0.75 4.13 3.72 2pukA1 VAL 38 HB -0.06 0.11 0.22 -0.04 2.12 2.34 2pukA1 VAL 38 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 2pukA1 VAL 38 HG23 -0.03 0.04 0.06 -0.04 0.95 0.98 2pukA1 VAL 39 H -0.11 0.51 -0.15 -0.55 8.24 7.94 2pukA1 VAL 39 HA -0.10 0.01 0.29 -0.75 4.13 3.57 2pukA1 VAL 39 HB -0.19 0.09 0.11 -0.04 2.12 2.09 2pukA1 VAL 39 HG13 -0.15 -0.05 -0.15 -0.04 0.97 0.58 2pukA1 VAL 39 HG23 -0.13 0.08 -0.04 -0.04 0.95 0.82 2pukA1 ILE 40 H -0.14 0.60 -0.06 -0.55 8.25 8.11 2pukA1 ILE 40 HA -0.05 -0.01 0.30 -0.75 4.18 3.67 2pukA1 ILE 40 HB -0.09 0.10 0.10 -0.04 1.89 1.96 2pukA1 ILE 40 HG12 -0.12 -0.04 -0.03 -0.04 1.49 1.26 2pukA1 ILE 40 HG13 -0.24 0.17 0.07 -0.04 1.21 1.17 2pukA1 ILE 40 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.65 2pukA1 ILE 40 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.50 2pukA1 GLU 41 H -0.05 0.60 -0.22 -0.55 8.60 8.38 2pukA1 GLU 41 HA -0.01 -0.08 0.41 -0.75 4.29 3.85 2pukA1 GLU 41 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2pukA1 GLU 41 HB3 -0.03 0.24 0.16 -0.04 1.99 2.32 2pukA1 GLU 41 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 2pukA1 GLU 41 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 2pukA1 GLY 42 H -0.06 0.57 -0.10 -0.55 8.43 8.31 2pukA1 GLY 42 HA2 -0.02 -0.00 0.53 -0.51 4.01 4.00 2pukA1 GLY 42 HA3 -0.09 0.06 0.35 -0.51 4.01 3.82 2pukA1 LEU 43 H -0.06 0.69 -0.03 -0.55 8.37 8.41 2pukA1 LEU 43 HA -0.06 0.12 0.43 -0.75 4.35 4.08 2pukA1 LEU 43 HB2 -0.01 0.17 0.15 -0.04 1.64 1.91 2pukA1 LEU 43 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2pukA1 LEU 43 HG -0.06 0.02 -0.05 -0.04 1.64 1.51 2pukA1 LEU 43 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.77 2pukA1 LEU 43 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2pukA1 ALA 44 H -0.01 0.52 -0.15 -0.55 8.40 8.22 2pukA1 ALA 44 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2pukA1 ALA 44 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2pukA1 ARG 45 H 0.03 0.65 -0.05 -0.55 8.46 8.54 2pukA1 ARG 45 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 2pukA1 ARG 45 HB2 0.11 0.14 0.16 -0.04 1.90 2.27 2pukA1 ARG 45 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 2pukA1 ARG 45 HG2 0.03 -0.07 0.07 -0.04 1.67 1.65 2pukA1 ARG 45 HG3 0.02 0.15 0.13 -0.04 1.67 1.93 2pukA1 ARG 45 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2pukA1 ARG 45 HD3 0.05 0.01 0.02 -0.04 3.22 3.25 2pukA1 HIS 46 H 0.18 0.38 -0.46 -0.55 8.41 7.96 2pukA1 HIS 46 HA -0.02 -0.00 0.58 -0.75 4.63 4.44 2pukA1 HIS 46 HB2 -0.01 0.16 0.18 -0.04 3.26 3.56 2pukA1 HIS 46 HB3 -0.03 -0.19 0.10 -0.04 3.20 3.04 2pukA1 HIS 46 HD2 0.01 -0.08 -0.09 -0.04 6.97 6.76 2pukA1 HIS 46 HE1 0.15 -0.04 -0.09 -0.04 7.75 7.73 2pukA1 LYS 47 H 0.06 0.50 -0.14 -0.55 8.42 8.28 2pukA1 LYS 47 HA -0.00 0.07 -0.08 -0.75 4.32 3.55 2pukA1 LYS 47 HB2 -0.02 0.00 0.00 -0.04 1.87 1.81 2pukA1 LYS 47 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 2pukA1 LYS 47 HG2 -0.02 -0.11 -0.06 -0.04 1.46 1.23 2pukA1 LYS 47 HG3 -0.02 0.01 -0.21 -0.04 1.46 1.20 2pukA1 LYS 47 HD2 -0.05 0.16 -0.00 -0.04 1.69 1.77 2pukA1 LYS 47 HD3 -0.07 -0.05 -0.03 -0.04 1.68 1.49 2pukA1 LYS 47 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 2pukA1 LYS 47 HE3 -0.03 0.07 0.04 -0.04 2.99 3.03 2pukA1 GLU 48 H 0.01 0.35 -0.39 -0.55 8.60 8.04 2pukA1 GLU 48 HA -0.01 0.04 0.36 -0.75 4.29 3.93 2pukA1 GLU 48 HB2 0.00 0.12 0.16 -0.04 2.09 2.33 2pukA1 GLU 48 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2pukA1 GLU 48 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 2pukA1 GLU 48 HG3 0.01 0.21 0.02 -0.04 2.34 2.53 2pukA1 GLU 49 H -0.03 0.38 -0.04 -0.55 8.60 8.36 2pukA1 GLU 49 HA -0.03 0.11 0.45 -0.75 4.29 4.06 2pukA1 GLU 49 HB2 -0.06 -0.05 0.10 -0.04 2.09 2.04 2pukA1 GLU 49 HB3 -0.04 -0.04 0.08 -0.04 1.99 1.96 2pukA1 GLU 49 HG2 -0.07 0.39 0.21 -0.04 2.34 2.83 2pukA1 GLU 49 HG3 -0.14 0.01 -0.03 -0.04 2.34 2.14 2pukA1 LEU 50 H -0.05 0.32 -0.30 -0.55 8.37 7.80 2pukA1 LEU 50 HA -0.06 0.13 0.88 -0.75 4.35 4.55 2pukA1 LEU 50 HB2 -0.09 0.41 0.14 -0.04 1.64 2.06 2pukA1 LEU 50 HB3 -0.07 -0.11 0.01 -0.04 1.64 1.43 2pukA1 LEU 50 HG -0.12 -0.10 -0.11 -0.04 1.64 1.27 2pukA1 LEU 50 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.56 2pukA1 LEU 50 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.51 2pukA1 GLY 51 H -0.03 0.29 -0.19 -0.55 8.43 7.96 2pukA1 GLY 51 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 2pukA1 GLY 51 HA3 -0.03 0.10 0.82 -0.51 4.01 4.39 2pukA1 SER 52 H -0.03 0.14 -0.31 -0.55 8.46 7.72 2pukA1 SER 52 HA -0.05 0.22 0.74 -0.75 4.49 4.65 2pukA1 SER 52 HB2 -0.02 -0.10 -0.06 -0.04 3.95 3.73 2pukA1 SER 52 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.88 2pukA1 PRO 53 HA 0.01 0.18 0.47 -0.51 4.44 4.59 2pukA1 PRO 53 HB2 -0.08 -0.07 0.16 -0.04 2.28 2.25 2pukA1 PRO 53 HB3 -0.10 0.02 0.05 -0.04 2.02 1.96 2pukA1 PRO 53 HG2 -0.16 0.08 0.13 -0.04 2.03 2.04 2pukA1 PRO 53 HG3 -0.27 0.07 0.08 -0.04 2.03 1.87 2pukA1 PRO 53 HD2 -0.08 0.08 0.06 -0.04 3.68 3.70 2pukA1 PRO 53 HD3 -0.10 0.17 0.18 -0.04 3.65 3.85 2pukA1 LEU 54 H 0.10 0.41 -0.07 -0.55 8.37 8.26 2pukA1 LEU 54 HA 0.08 0.04 0.25 -0.75 4.35 3.98 2pukA1 LEU 54 HB2 0.06 0.09 -0.01 -0.04 1.64 1.74 2pukA1 LEU 54 HB3 0.38 0.02 -0.09 -0.04 1.64 1.91 2pukA1 LEU 54 HG -0.09 -0.01 -0.22 -0.04 1.64 1.27 2pukA1 LEU 54 HD13 -0.50 -0.01 -0.09 -0.04 0.93 0.29 2pukA1 LEU 54 HD23 -0.06 0.02 -0.22 -0.04 0.89 0.60 2pukA1 CYS 55 H 0.21 0.46 0.24 -0.55 8.50 8.86 2pukA1 CYS 55 HA 0.02 0.07 0.31 -0.75 4.58 4.23 2pukA1 CYS 55 HB2 0.32 0.15 0.18 -0.04 2.97 3.57 2pukA1 CYS 55 HB3 0.23 -0.05 0.07 -0.04 2.97 3.18 2pukA1 PRO 56 HA -0.28 0.19 0.47 -0.51 4.44 4.32 2pukA1 PRO 56 HB2 -0.15 0.02 0.08 -0.04 2.28 2.19 2pukA1 PRO 56 HB3 -0.32 0.09 -0.09 -0.04 2.02 1.66 2pukA1 PRO 56 HG2 -0.12 -0.01 -0.06 -0.04 2.03 1.80 2pukA1 PRO 56 HG3 -0.13 0.10 0.01 -0.04 2.03 1.97 2pukA1 PRO 56 HD2 -0.09 -0.04 0.11 -0.04 3.68 3.61 2pukA1 PRO 56 HD3 -0.09 0.19 0.08 -0.04 3.65 3.79 2pukA1 CYS 57 H -0.09 0.02 -0.44 -0.55 8.50 7.44 2pukA1 CYS 57 HA -0.07 0.28 0.87 -0.75 4.58 4.90 2pukA1 CYS 57 HB2 -0.18 -0.14 -0.00 -0.04 2.97 2.60 2pukA1 CYS 57 HB3 0.01 0.03 0.10 -0.04 2.97 3.08 2pukA1 ARG 58 H -0.15 0.37 -0.27 -0.55 8.46 7.85 2pukA1 ARG 58 HA -0.28 0.11 0.41 -0.75 4.34 3.83 2pukA1 ARG 58 HB2 -0.93 0.02 -0.12 -0.04 1.90 0.83 2pukA1 ARG 58 HB3 -0.80 0.04 0.06 -0.04 1.80 1.06 2pukA1 ARG 58 HG2 -0.28 0.29 -0.03 -0.04 1.67 1.61 2pukA1 ARG 58 HG3 -0.42 -0.13 -0.36 -0.04 1.67 0.72 2pukA1 ARG 58 HD2 -3.04 -0.07 -0.05 -0.04 3.22 0.02 2pukA1 ARG 58 HD3 -1.54 0.01 -0.03 -0.04 3.22 1.62 2pukA1 HIS 59 H -0.28 0.15 0.10 -0.55 8.41 7.83 2pukA1 HIS 59 HA -0.24 0.19 0.82 -0.75 4.63 4.64 2pukA1 HIS 59 HB2 -0.13 0.05 0.02 -0.04 3.26 3.16 2pukA1 HIS 59 HB3 -0.18 -0.02 0.08 -0.04 3.20 3.03 2pukA1 HIS 59 HD2 -0.08 -0.04 -0.23 -0.04 6.97 6.58 2pukA1 HIS 59 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2pukA1 TYR 60 H -0.49 0.27 0.08 -0.55 8.29 7.59 2pukA1 TYR 60 HA -0.22 0.17 0.89 -0.75 4.56 4.65 2pukA1 TYR 60 HB2 -0.13 0.00 -0.07 -0.04 3.06 2.82 2pukA1 TYR 60 HB3 -0.09 -0.11 -0.20 -0.04 2.98 2.54 2pukA1 TYR 60 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 2pukA1 TYR 60 HE2 -0.08 0.10 -0.10 -0.04 6.85 6.73 2pukA1 GLU 61 H -0.03 0.19 0.09 -0.55 8.60 8.30 2pukA1 GLU 61 HA -0.04 0.16 0.58 -0.75 4.29 4.23 2pukA1 GLU 61 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2pukA1 GLU 61 HB3 0.02 0.04 0.07 -0.04 1.99 2.09 2pukA1 GLU 61 HG2 0.03 -0.01 0.04 -0.04 2.34 2.35 2pukA1 GLU 61 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 2pukA1 ASP 62 H 0.04 0.05 -0.26 -0.55 8.40 7.68 2pukA1 ASP 62 HA -0.01 0.19 0.64 -0.75 4.63 4.70 2pukA1 ASP 62 HB2 0.01 0.12 -0.24 -0.04 2.71 2.55 2pukA1 ASP 62 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 2pukA1 LYS 63 H -0.03 0.31 -0.00 -0.55 8.42 8.14 2pukA1 LYS 63 HA -0.21 0.06 0.30 -0.75 4.32 3.71 2pukA1 LYS 63 HB2 -0.08 0.01 0.10 -0.04 1.87 1.85 2pukA1 LYS 63 HB3 -0.16 0.09 -0.02 -0.04 1.79 1.66 2pukA1 LYS 63 HG2 -0.03 0.05 0.00 -0.04 1.46 1.44 2pukA1 LYS 63 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2pukA1 LYS 63 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2pukA1 LYS 63 HD3 -0.15 0.05 -0.01 -0.04 1.68 1.53 2pukA1 LYS 63 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2pukA1 LYS 63 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2pukA1 GLU 64 H -0.05 0.09 -0.18 -0.55 8.60 7.92 2pukA1 GLU 64 HA -0.06 0.19 0.36 -0.75 4.29 4.03 2pukA1 GLU 64 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 2pukA1 GLU 64 HB3 -0.03 0.09 0.04 -0.04 1.99 2.05 2pukA1 GLU 64 HG2 -0.05 0.14 0.04 -0.04 2.34 2.43 2pukA1 GLU 64 HG3 -0.05 -0.12 0.03 -0.04 2.34 2.15 2pukA1 ALA 65 H -0.02 0.07 -0.19 -0.55 8.40 7.72 2pukA1 ALA 65 HA -0.01 0.14 0.60 -0.75 4.34 4.32 2pukA1 ALA 65 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2pukA1 GLU 66 H -0.04 0.40 -0.25 -0.55 8.60 8.17 2pukA1 GLU 66 HA 0.06 -0.01 0.38 -0.75 4.29 3.97 2pukA1 GLU 66 HB2 -0.21 0.22 0.14 -0.04 2.09 2.20 2pukA1 GLU 66 HB3 -0.17 -0.05 -0.09 -0.04 1.99 1.65 2pukA1 GLU 66 HG2 0.06 0.06 0.01 -0.04 2.34 2.42 2pukA1 GLU 66 HG3 0.00 -0.07 -0.10 -0.04 2.34 2.13 2pukA1 VAL 67 H -0.05 0.34 -0.30 -0.55 8.24 7.68 2pukA1 VAL 67 HA -0.02 0.01 0.44 -0.75 4.13 3.81 2pukA1 VAL 67 HB -0.04 0.13 0.14 -0.04 2.12 2.31 2pukA1 VAL 67 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 2pukA1 VAL 67 HG23 -0.07 0.02 -0.03 -0.04 0.95 0.83 2pukA1 LYS 68 H -0.00 0.24 -0.44 -0.55 8.42 7.67 2pukA1 LYS 68 HA -0.00 0.20 0.67 -0.75 4.32 4.44 2pukA1 LYS 68 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 2pukA1 LYS 68 HB3 0.00 -0.02 0.06 -0.04 1.79 1.78 2pukA1 LYS 68 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2pukA1 LYS 68 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.38 2pukA1 LYS 68 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2pukA1 LYS 68 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2pukA1 LYS 68 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2pukA1 LYS 68 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 2pukA1 ASN 69 H 0.03 0.30 -0.01 -0.55 8.53 8.31 2pukA1 ASN 69 HA 0.03 0.16 0.75 -0.75 4.76 4.94 2pukA1 ASN 69 HB2 0.04 0.03 0.11 -0.04 2.88 3.01 2pukA1 ASN 69 HB3 0.08 0.00 0.12 -0.04 2.79 2.95 2pukA1 ASN 69 HD21 0.06 -0.01 0.07 -0.04 7.03 7.11 2pukA1 ASN 69 HD22 0.04 0.07 0.14 -0.04 7.74 7.94 2pukA1 THR 70 H 0.04 0.19 -0.50 -0.55 8.28 7.46 2pukA1 THR 70 HA 0.03 0.09 0.17 -0.75 4.39 3.92 2pukA1 THR 70 HB -0.02 -0.00 0.05 -0.04 4.32 4.31 2pukA1 THR 70 HG23 -0.00 0.07 -0.28 -0.04 1.22 0.97 2pukA1 PHE 71 H 0.16 0.07 -0.73 -0.55 8.34 7.29 2pukA1 PHE 71 HA -0.17 0.10 0.36 -0.75 4.62 4.16 2pukA1 PHE 71 HB2 -0.13 0.10 0.07 -0.04 3.15 3.15 2pukA1 PHE 71 HB3 -0.18 -0.09 0.09 -0.04 3.06 2.85 2pukA1 PHE 71 HD2 -1.28 0.03 -0.09 -0.04 7.28 5.90 2pukA1 PHE 71 HE2 -1.05 0.02 -0.01 -0.04 7.38 6.30 2pukA1 PHE 71 HZ -0.32 0.01 0.00 -0.04 7.32 6.98 2pukA1 TRP 72 H 0.37 0.13 -0.14 -0.55 7.97 7.78 2pukA1 TRP 72 HA 0.12 0.09 0.56 -0.75 4.62 4.63 2pukA1 TRP 72 HB2 0.22 0.04 0.02 -0.04 3.23 3.46 2pukA1 TRP 72 HB3 0.28 -0.06 0.16 -0.04 3.23 3.56 2pukA1 TRP 72 HD1 0.31 0.00 -0.01 -0.04 7.22 7.48 2pukA1 TRP 72 HE1 0.05 0.02 -0.02 -0.04 10.20 10.22 2pukA1 TRP 72 HE3 0.23 -0.03 0.02 -0.04 7.59 7.76 2pukA1 TRP 72 HZ2 0.16 0.03 -0.01 -0.04 7.44 7.58 2pukA1 TRP 72 HZ3 0.42 -0.05 0.01 -0.04 7.13 7.46 2pukA1 TRP 72 HH2 0.20 0.02 -0.00 -0.04 7.19 7.36 2pukA1 ASN 73 H 0.06 0.43 -0.83 -0.55 8.53 7.64 2pukA1 ASN 73 HA 0.06 -0.00 0.50 -0.75 4.76 4.56 2pukA1 ASN 73 HB2 -0.02 0.27 0.05 -0.04 2.88 3.14 2pukA1 ASN 73 HB3 -0.03 0.06 -0.16 -0.04 2.79 2.61 2pukA1 ASN 73 HD21 -0.01 0.27 0.11 -0.04 7.03 7.36 2pukA1 ASN 73 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2pukA1 CYS 74 H 0.02 0.45 0.10 -0.55 8.50 8.52 2pukA1 CYS 74 HA 0.06 -0.25 0.23 -0.75 4.58 3.87 2pukA1 CYS 74 HB2 0.09 -0.03 0.10 -0.04 2.97 3.09 2pukA1 CYS 74 HB3 -0.01 0.09 0.14 -0.04 2.97 3.15 2pukA1 PRO 75 HA 0.05 -0.18 0.37 -0.51 4.44 4.17 2pukA1 PRO 75 HB2 -0.16 0.10 -0.02 -0.04 2.28 2.16 2pukA1 PRO 75 HB3 -0.47 -0.04 -0.00 -0.04 2.02 1.47 2pukA1 PRO 75 HG2 -0.38 0.06 0.06 -0.04 2.03 1.73 2pukA1 PRO 75 HG3 -0.68 -0.01 0.01 -0.04 2.03 1.30 2pukA1 PRO 75 HD2 -0.10 0.10 0.17 -0.04 3.68 3.80 2pukA1 PRO 75 HD3 -0.11 0.13 0.48 -0.04 3.65 4.11 2pukA1 CYS 76 H 0.05 -0.10 0.01 -0.55 8.50 7.91 2pukA1 CYS 76 HA -0.17 0.47 0.38 -0.75 4.58 4.51 2pukA1 CYS 76 HB2 -0.39 -0.00 0.14 -0.04 2.97 2.68 2pukA1 CYS 76 HB3 0.16 -0.00 -0.03 -0.04 2.97 3.05 2pukA1 VAL 77 H -0.86 0.40 0.27 -0.55 8.24 7.50 2pukA1 VAL 77 HA -0.31 0.13 0.53 -0.75 4.13 3.73 2pukA1 VAL 77 HB -1.83 -0.02 0.20 -0.04 2.12 0.43 2pukA1 VAL 77 HG13 -0.22 -0.01 -0.10 -0.04 0.97 0.60 2pukA1 VAL 77 HG23 -0.35 0.04 0.08 -0.04 0.95 0.68 2pukA1 PRO 78 HA -0.05 0.07 0.42 -0.51 4.44 4.37 2pukA1 PRO 78 HB2 0.11 0.15 0.09 -0.04 2.28 2.59 2pukA1 PRO 78 HB3 0.10 0.04 0.09 -0.04 2.02 2.20 2pukA1 PRO 78 HG2 -0.13 0.04 0.05 -0.04 2.03 1.95 2pukA1 PRO 78 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 2pukA1 PRO 78 HD2 -0.57 0.03 0.04 -0.04 3.68 3.14 2pukA1 PRO 78 HD3 -1.28 0.11 0.16 -0.04 3.65 2.60 2pukA1 MET 79 H -0.01 0.10 -0.36 -0.55 8.47 7.65 2pukA1 MET 79 HA 0.09 -0.10 0.26 -0.75 4.52 4.02 2pukA1 MET 79 HB2 0.18 -0.05 -0.11 -0.04 2.15 2.12 2pukA1 MET 79 HB3 0.07 0.03 -0.04 -0.04 2.03 2.05 2pukA1 MET 79 HG2 0.17 -0.08 -0.11 -0.04 2.63 2.57 2pukA1 MET 79 HG3 0.12 0.14 -0.30 -0.04 2.56 2.47 2pukA1 MET 79 HE3 -0.02 0.03 -0.11 -0.04 2.10 1.96 2pukA1 ARG 80 H -0.05 0.41 -0.26 -0.55 8.46 8.00 2pukA1 ARG 80 HA 0.05 0.11 0.50 -0.75 4.34 4.24 2pukA1 ARG 80 HB2 -0.07 0.05 0.12 -0.04 1.90 1.96 2pukA1 ARG 80 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.68 2pukA1 ARG 80 HG2 0.07 -0.05 -0.03 -0.04 1.67 1.61 2pukA1 ARG 80 HG3 -0.04 0.04 -0.17 -0.04 1.67 1.46 2pukA1 ARG 80 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.05 2pukA1 ARG 80 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2pukA1 GLU 81 H -0.04 0.36 -0.03 -0.55 8.60 8.34 2pukA1 GLU 81 HA -0.01 0.18 0.74 -0.75 4.29 4.45 2pukA1 GLU 81 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.05 2pukA1 GLU 81 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2pukA1 GLU 81 HG2 -0.04 0.03 -0.07 -0.04 2.34 2.22 2pukA1 GLU 81 HG3 -0.07 0.07 0.04 -0.04 2.34 2.33 2pukA1 ARG 82 H 0.00 0.41 0.16 -0.55 8.46 8.48 2pukA1 ARG 82 HA 0.02 0.22 0.87 -0.75 4.34 4.69 2pukA1 ARG 82 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 2pukA1 ARG 82 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 2pukA1 ARG 82 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 2pukA1 ARG 82 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 2pukA1 ARG 82 HD2 0.04 -0.05 0.00 -0.04 3.22 3.18 2pukA1 ARG 82 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 2pukA1 LYS 83 H 0.03 0.13 -0.11 -0.55 8.42 7.92 2pukA1 LYS 83 HA 0.07 0.27 0.34 -0.75 4.32 4.24 2pukA1 LYS 83 HB2 0.02 0.01 -0.35 -0.04 1.87 1.52 2pukA1 LYS 83 HB3 0.05 0.00 0.12 -0.04 1.79 1.92 2pukA1 LYS 83 HG2 0.06 -0.10 0.07 -0.04 1.46 1.45 2pukA1 LYS 83 HG3 0.01 0.10 0.03 -0.04 1.46 1.55 2pukA1 LYS 83 HD2 0.02 -0.09 0.00 -0.04 1.69 1.59 2pukA1 LYS 83 HD3 0.00 0.08 -0.03 -0.04 1.68 1.69 2pukA1 LYS 83 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 2pukA1 LYS 83 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.83 2pukA1 GLU 84 H 0.09 0.21 -0.45 -0.55 8.60 7.91 2pukA1 GLU 84 HA 0.13 0.15 0.68 -0.75 4.29 4.49 2pukA1 GLU 84 HB2 0.14 -0.11 -0.01 -0.04 2.09 2.07 2pukA1 GLU 84 HB3 0.14 -0.02 -0.06 -0.04 1.99 2.00 2pukA1 GLU 84 HG2 0.08 0.09 -0.16 -0.04 2.34 2.31 2pukA1 GLU 84 HG3 0.07 0.04 -0.35 -0.04 2.34 2.06 2pukA1 CYS 85 H 0.16 0.34 0.09 -0.55 8.50 8.55 2pukA1 CYS 85 HA 0.19 0.09 0.88 -0.75 4.58 4.99 2pukA1 CYS 85 HB2 0.31 0.10 -0.08 -0.04 2.97 3.26 2pukA1 CYS 85 HB3 0.21 0.37 0.15 -0.04 2.97 3.65 2pukA1 HIS 86 H 0.05 0.20 0.08 -0.55 8.41 8.20 2pukA1 HIS 86 HA 0.04 0.20 0.44 -0.75 4.63 4.56 2pukA1 HIS 86 HB2 0.02 0.07 0.09 -0.04 3.26 3.40 2pukA1 HIS 86 HB3 0.09 0.02 -0.02 -0.04 3.20 3.25 2pukA1 HIS 86 HD2 0.31 0.02 0.02 -0.04 6.97 7.27 2pukA1 HIS 86 HE1 -0.27 0.27 -0.11 -0.04 7.75 7.61 2pukA1 CYS 87 H -0.26 0.01 -0.13 -0.55 8.50 7.57 2pukA1 CYS 87 HA -0.12 0.20 0.60 -0.75 4.58 4.51 2pukA1 CYS 87 HB2 -0.16 -0.13 -0.10 -0.04 2.97 2.54 2pukA1 CYS 87 HB3 -0.15 0.08 -0.00 -0.04 2.97 2.86 2pukA1 MET 88 H -0.04 0.18 -0.57 -0.55 8.47 7.50 2pukA1 MET 88 HA 0.00 0.12 0.08 -0.75 4.52 3.97 2pukA1 MET 88 HB2 -0.10 0.20 -0.06 -0.04 2.15 2.15 2pukA1 MET 88 HB3 -0.04 -0.06 0.09 -0.04 2.03 1.98 2pukA1 MET 88 HG2 -0.03 -0.03 -0.05 -0.04 2.63 2.48 2pukA1 MET 88 HG3 -0.04 0.05 -0.20 -0.04 2.56 2.33 2pukA1 MET 88 HE3 -0.59 -0.02 -0.02 -0.04 2.10 1.43 2pukA1 LEU 89 H -0.16 -0.08 -0.29 -0.55 8.37 7.29 2pukA1 LEU 89 HA -0.32 0.12 0.68 -0.75 4.35 4.08 2pukA1 LEU 89 HB2 -0.39 -0.04 -0.06 -0.04 1.64 1.11 2pukA1 LEU 89 HB3 -1.04 -0.05 0.02 -0.04 1.64 0.53 2pukA1 LEU 89 HG -0.95 0.06 -0.15 -0.04 1.64 0.56 2pukA1 LEU 89 HD13 -0.43 -0.01 0.02 -0.04 0.93 0.47 2pukA1 LEU 89 HD23 -0.44 0.00 -0.09 -0.04 0.89 0.32 2pukA1 PHE 90 H -0.14 -0.03 -0.06 -0.55 8.34 7.56 2pukA1 PHE 90 HA 0.17 0.26 0.59 -0.75 4.62 4.88 2pukA1 PHE 90 HB2 0.13 -0.05 0.07 -0.04 3.15 3.25 2pukA1 PHE 90 HB3 0.11 0.14 -0.11 -0.04 3.06 3.16 2pukA1 PHE 90 HD2 0.16 0.01 -0.14 -0.04 7.28 7.27 2pukA1 PHE 90 HE2 0.06 0.04 -0.06 -0.04 7.38 7.37 2pukA1 PHE 90 HZ -0.16 0.02 -0.13 -0.04 7.32 7.01 2pukA1 LEU 91 H 0.23 0.64 0.06 -0.55 8.37 8.74 2pukA1 LEU 91 HA 0.16 0.03 0.77 -0.75 4.35 4.56 2pukA1 LEU 91 HB2 0.19 0.22 0.01 -0.04 1.64 2.01 2pukA1 LEU 91 HB3 0.16 0.01 -0.05 -0.04 1.64 1.72 2pukA1 LEU 91 HG 0.11 -0.09 -0.46 -0.04 1.64 1.16 2pukA1 LEU 91 HD13 0.15 -0.01 -0.41 -0.04 0.93 0.61 2pukA1 LEU 91 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 2pukA1 THR 92 H 0.13 0.07 0.21 -0.55 8.28 8.15 2pukA1 THR 92 HA 0.13 0.29 0.67 -0.75 4.39 4.72 2pukA1 THR 92 HB 0.07 -0.00 0.12 -0.04 4.32 4.47 2pukA1 THR 92 HG23 0.08 0.05 0.10 -0.04 1.22 1.42 2pukA1 PRO 93 HA 0.00 0.15 0.30 -0.51 4.44 4.38 2pukA1 PRO 93 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 2pukA1 PRO 93 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2pukA1 PRO 93 HG2 0.05 -0.07 0.12 -0.04 2.03 2.08 2pukA1 PRO 93 HG3 0.07 0.08 0.13 -0.04 2.03 2.27 2pukA1 PRO 93 HD2 0.09 0.04 0.29 -0.04 3.68 4.06 2pukA1 PRO 93 HD3 0.17 0.43 0.33 -0.04 3.65 4.53 2pukA1 ASP 94 H 0.04 0.03 -0.28 -0.55 8.40 7.65 2pukA1 ASP 94 HA 0.00 0.12 0.39 -0.75 4.63 4.39 2pukA1 ASP 94 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 2pukA1 ASP 94 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 2pukA1 ASN 95 H 0.06 0.28 -0.19 -0.55 8.53 8.13 2pukA1 ASN 95 HA 0.06 -0.01 0.58 -0.75 4.76 4.64 2pukA1 ASN 95 HB2 0.11 -0.01 0.13 -0.04 2.88 3.07 2pukA1 ASN 95 HB3 0.12 0.14 0.08 -0.04 2.79 3.09 2pukA1 ASN 95 HD21 0.21 0.00 0.01 -0.04 7.03 7.21 2pukA1 ASN 95 HD22 0.14 0.04 0.04 -0.04 7.74 7.92 2pukA1 ASP 96 H -0.01 0.08 0.20 -0.55 8.40 8.12 2pukA1 ASP 96 HA -0.08 0.25 0.42 -0.75 4.63 4.46 2pukA1 ASP 96 HB2 -0.37 -0.07 0.09 -0.04 2.71 2.31 2pukA1 ASP 96 HB3 -0.24 0.01 0.08 -0.04 2.70 2.51 2pukA1 PHE 97 H 0.12 -0.00 -0.16 -0.55 8.34 7.74 2pukA1 PHE 97 HA 0.02 0.11 0.57 -0.75 4.62 4.57 2pukA1 PHE 97 HB2 0.03 0.02 -0.01 -0.04 3.15 3.15 2pukA1 PHE 97 HB3 0.03 -0.06 0.07 -0.04 3.06 3.06 2pukA1 PHE 97 HD2 0.02 -0.03 0.03 -0.04 7.28 7.25 2pukA1 PHE 97 HE2 0.01 0.01 -0.01 -0.04 7.38 7.36 2pukA1 PHE 97 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 2pukA1 ALA 98 H 0.12 0.17 -0.52 -0.55 8.40 7.62 2pukA1 ALA 98 HA 0.15 -0.01 0.32 -0.75 4.34 4.04 2pukA1 ALA 98 HB3 0.08 0.07 -0.06 -0.04 1.41 1.46 2pukA1 GLY 99 H 0.12 0.32 0.18 -0.55 8.43 8.51 2pukA1 GLY 99 HA2 0.02 0.08 0.54 -0.51 4.01 4.13 2pukA1 GLY 99 HA3 0.07 -0.11 0.28 -0.51 4.01 3.74 2pukA1 ASP 100 H 0.04 -0.09 0.15 -0.55 8.40 7.95 2pukA1 ASP 100 HA -0.12 0.26 0.55 -0.75 4.63 4.56 2pukA1 ASP 100 HB2 -0.05 -0.04 0.12 -0.04 2.71 2.70 2pukA1 ASP 100 HB3 -0.19 0.15 0.00 -0.04 2.70 2.62 2pukA1 ALA 101 H 0.09 -0.05 0.15 -0.55 8.40 8.04 2pukA1 ALA 101 HA 0.02 0.13 0.77 -0.75 4.34 4.50 2pukA1 ALA 101 HB3 0.06 0.03 0.17 -0.04 1.41 1.62 2pukA1 GLN 102 H -0.14 0.16 0.16 -0.55 8.47 8.11 2pukA1 GLN 102 HA -0.95 0.13 0.60 -0.75 4.36 3.38 2pukA1 GLN 102 HB2 -0.23 -0.04 0.07 -0.04 2.15 1.91 2pukA1 GLN 102 HB3 -0.38 0.05 0.20 -0.04 2.02 1.85 2pukA1 GLN 102 HG2 -0.60 0.16 -0.00 -0.04 2.40 1.91 2pukA1 GLN 102 HG3 -0.23 -0.02 -0.42 -0.04 2.39 1.68 2pukA1 GLN 102 HE21 -0.67 -0.06 -0.10 -0.04 6.97 6.10 2pukA1 GLN 102 HE22 -1.84 0.10 -0.32 -0.04 7.69 5.59 2pukA1 ASP 103 H -0.16 0.15 0.07 -0.55 8.40 7.91 2pukA1 ASP 103 HA 0.06 0.16 0.74 -0.75 4.63 4.84 2pukA1 ASP 103 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.65 2pukA1 ASP 103 HB3 0.03 0.01 -0.05 -0.04 2.70 2.65 2pukA1 ILE 104 H 0.20 0.27 0.09 -0.55 8.25 8.26 2pukA1 ILE 104 HA 0.14 0.19 0.84 -0.75 4.18 4.60 2pukA1 ILE 104 HB 0.22 0.02 -0.13 -0.04 1.89 1.97 2pukA1 ILE 104 HG12 0.03 0.06 -0.24 -0.04 1.49 1.29 2pukA1 ILE 104 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 2pukA1 ILE 104 HG23 0.10 0.00 -0.07 -0.04 0.93 0.93 2pukA1 ILE 104 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 2pukA1 PRO 105 HA 0.04 0.10 0.51 -0.51 4.44 4.57 2pukA1 PRO 105 HB2 0.03 -0.24 0.09 -0.04 2.28 2.12 2pukA1 PRO 105 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 2pukA1 PRO 105 HG2 0.03 0.06 0.09 -0.04 2.03 2.18 2pukA1 PRO 105 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 2pukA1 PRO 105 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 2pukA1 PRO 105 HD3 0.07 0.25 0.18 -0.04 3.65 4.11 2pukA1 MET 106 H 0.03 0.22 0.21 -0.55 8.47 8.38 2pukA1 MET 106 HA 0.02 0.11 0.42 -0.75 4.52 4.32 2pukA1 MET 106 HB2 0.03 0.07 0.16 -0.04 2.15 2.36 2pukA1 MET 106 HB3 0.02 -0.03 0.11 -0.04 2.03 2.09 2pukA1 MET 106 HG2 0.02 0.05 0.01 -0.04 2.63 2.66 2pukA1 MET 106 HG3 0.02 -0.01 -0.13 -0.04 2.56 2.40 2pukA1 MET 106 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 2pukA1 GLU 107 H 0.02 0.05 -0.27 -0.55 8.60 7.85 2pukA1 GLU 107 HA 0.01 0.11 0.39 -0.75 4.29 4.05 2pukA1 GLU 107 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2pukA1 GLU 107 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2pukA1 GLU 107 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 2pukA1 GLU 107 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2pukA1 THR 108 H 0.02 0.23 -0.21 -0.55 8.28 7.77 2pukA1 THR 108 HA 0.01 0.05 0.35 -0.75 4.39 4.05 2pukA1 THR 108 HB 0.01 0.10 -0.05 -0.04 4.32 4.34 2pukA1 THR 108 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.17 2pukA1 LEU 109 H 0.01 0.32 -0.39 -0.55 8.37 7.77 2pukA1 LEU 109 HA -0.01 0.05 0.42 -0.75 4.35 4.05 2pukA1 LEU 109 HB2 0.01 0.19 0.09 -0.04 1.64 1.88 2pukA1 LEU 109 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.55 2pukA1 LEU 109 HG -0.01 -0.05 -0.09 -0.04 1.64 1.46 2pukA1 LEU 109 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2pukA1 LEU 109 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2pukA1 GLU 110 H 0.00 0.34 -0.15 -0.55 8.60 8.25 2pukA1 GLU 110 HA 0.00 0.13 0.72 -0.75 4.29 4.39 2pukA1 GLU 110 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 2pukA1 GLU 110 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 2pukA1 GLU 110 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2pukA1 GLU 110 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2pukA1 GLU 111 H 0.00 0.30 -0.16 -0.55 8.60 8.20 2pukA1 GLU 111 HA 0.00 0.07 0.43 -0.75 4.29 4.03 2pukA1 GLU 111 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2pukA1 GLU 111 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 2pukA1 GLU 111 HG2 0.00 -0.00 0.03 -0.04 2.34 2.32 2pukA1 GLU 111 HG3 0.01 0.22 0.04 -0.04 2.34 2.56 2pukA1 VAL 112 H -0.00 0.34 -0.30 -0.55 8.24 7.72 2pukA1 VAL 112 HA -0.01 0.07 0.60 -0.75 4.13 4.04 2pukA1 VAL 112 HB -0.02 0.09 -0.03 -0.04 2.12 2.12 2pukA1 VAL 112 HG13 -0.02 0.02 0.03 -0.04 0.97 0.96 2pukA1 VAL 112 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 2pukA1 LYS 113 H -0.00 0.14 -0.39 -0.55 8.42 7.61 2pukA1 LYS 113 HA -0.00 0.09 0.58 -0.75 4.32 4.23 2pukA1 LYS 113 HB2 -0.00 0.05 0.20 -0.04 1.87 2.08 2pukA1 LYS 113 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2pukA1 LYS 113 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2pukA1 LYS 113 HG3 -0.01 0.19 0.11 -0.04 1.46 1.71 2pukA1 LYS 113 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 2pukA1 LYS 113 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2pukA1 LYS 113 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2pukA1 LYS 113 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2pukA1 ALA 114 H -0.00 0.27 -0.28 -0.55 8.40 7.84 2pukA1 ALA 114 HA 0.00 0.11 0.69 -0.75 4.34 4.39 2pukA1 ALA 114 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2pukA1 SER 115 H -0.00 0.38 -0.14 -0.55 8.46 8.15 2pukA1 SER 115 HA -0.00 0.04 0.26 -0.75 4.49 4.03 2pukA1 SER 115 HB2 -0.00 0.09 0.13 -0.04 3.95 4.12 2pukA1 SER 115 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04