============================================================================= 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. HIS 30 0.900 -3.157 8.047 2.992 -99.200 -91.000 PHE 52 1.000 9.341 1.856 8.810 -99.200 -91.000 TYR 55 0.840 -0.235 -3.015 12.908 -99.200 -91.000 TYR 58 0.840 1.116 -1.339 3.947 -99.200 -91.000 TYR 59 0.840 2.560 6.862 3.811 -99.200 -91.000 PHE 84 1.000 6.758 7.822 -0.509 -99.200 -91.000 HIS 88 0.900 15.822 -2.354 -8.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pcoA10 VAL 1 HA -0.00 -0.04 0.13 -0.75 4.13 3.47 1pcoA10 VAL 1 HB -0.00 -0.04 -0.04 -0.04 2.12 2.00 1pcoA10 VAL 1 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1pcoA10 VAL 1 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 1pcoA10 PRO 2 HA -0.00 0.10 0.50 -0.51 4.44 4.53 1pcoA10 PRO 2 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 1pcoA10 PRO 2 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1pcoA10 PRO 2 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 1pcoA10 PRO 2 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1pcoA10 PRO 2 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 1pcoA10 PRO 2 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 1pcoA10 ASP 3 H -0.00 0.12 -0.12 -0.55 8.40 7.86 1pcoA10 ASP 3 HA -0.00 0.20 0.75 -0.75 4.63 4.83 1pcoA10 ASP 3 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.61 1pcoA10 ASP 3 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1pcoA10 PRO 4 HA -0.00 0.02 0.51 -0.51 4.44 4.46 1pcoA10 PRO 4 HB2 -0.00 -0.05 0.10 -0.04 2.28 2.28 1pcoA10 PRO 4 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1pcoA10 PRO 4 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 1pcoA10 PRO 4 HG3 -0.00 0.13 -0.02 -0.04 2.03 2.10 1pcoA10 PRO 4 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 1pcoA10 PRO 4 HD3 -0.00 0.34 -0.20 -0.04 3.65 3.75 1pcoA10 ARG 5 H 0.00 0.14 0.14 -0.55 8.46 8.18 1pcoA10 ARG 5 HA 0.00 0.16 0.35 -0.75 4.34 4.10 1pcoA10 ARG 5 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1pcoA10 ARG 5 HB3 0.00 0.08 0.12 -0.04 1.80 1.96 1pcoA10 ARG 5 HG2 0.00 -0.07 -0.02 -0.04 1.67 1.55 1pcoA10 ARG 5 HG3 0.00 0.04 0.03 -0.04 1.67 1.71 1pcoA10 ARG 5 HD2 0.00 -0.12 -0.01 -0.04 3.22 3.06 1pcoA10 ARG 5 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 1pcoA10 GLY 6 H 0.00 0.33 -0.33 -0.55 8.43 7.88 1pcoA10 GLY 6 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1pcoA10 GLY 6 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 1pcoA10 ILE 7 H 0.00 0.02 -0.23 -0.55 8.25 7.50 1pcoA10 ILE 7 HA 0.01 0.00 0.16 -0.75 4.18 3.59 1pcoA10 ILE 7 HB 0.01 -0.08 -0.09 -0.04 1.89 1.69 1pcoA10 ILE 7 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 1pcoA10 ILE 7 HG13 0.01 -0.00 0.06 -0.04 1.21 1.23 1pcoA10 ILE 7 HG23 0.01 0.03 -0.15 -0.04 0.93 0.79 1pcoA10 ILE 7 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1pcoA10 ILE 8 H 0.01 0.24 -0.47 -0.55 8.25 7.48 1pcoA10 ILE 8 HA 0.01 0.01 0.29 -0.75 4.18 3.74 1pcoA10 ILE 8 HB 0.00 0.00 0.04 -0.04 1.89 1.90 1pcoA10 ILE 8 HG12 0.00 -0.11 -0.33 -0.04 1.49 1.02 1pcoA10 ILE 8 HG13 0.01 0.16 0.02 -0.04 1.21 1.35 1pcoA10 ILE 8 HG23 0.00 -0.01 -0.00 -0.04 0.93 0.89 1pcoA10 ILE 8 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1pcoA10 ILE 9 H 0.01 0.12 0.01 -0.55 8.25 7.84 1pcoA10 ILE 9 HA 0.01 0.12 0.42 -0.75 4.18 3.97 1pcoA10 ILE 9 HB 0.01 0.16 -0.10 -0.04 1.89 1.92 1pcoA10 ILE 9 HG12 0.02 0.03 -0.05 -0.04 1.49 1.44 1pcoA10 ILE 9 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.07 1pcoA10 ILE 9 HG23 0.02 0.04 -0.15 -0.04 0.93 0.81 1pcoA10 ILE 9 HD13 0.02 -0.02 -0.53 -0.04 0.88 0.31 1pcoA10 ASN 10 H 0.01 0.17 0.10 -0.55 8.53 8.26 1pcoA10 ASN 10 HA 0.00 0.08 0.67 -0.75 4.76 4.76 1pcoA10 ASN 10 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 1pcoA10 ASN 10 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 1pcoA10 ASN 10 HD21 0.00 -0.05 -0.21 -0.04 7.03 6.73 1pcoA10 ASN 10 HD22 0.00 0.16 -0.30 -0.04 7.74 7.56 1pcoA10 LEU 11 H 0.00 0.17 0.17 -0.55 8.37 8.16 1pcoA10 LEU 11 HA 0.00 0.16 0.87 -0.75 4.35 4.63 1pcoA10 LEU 11 HB2 0.01 0.02 -0.10 -0.04 1.64 1.53 1pcoA10 LEU 11 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1pcoA10 LEU 11 HG 0.00 0.18 -0.08 -0.04 1.64 1.70 1pcoA10 LEU 11 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.70 1pcoA10 LEU 11 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1pcoA10 ASP 12 H -0.00 0.17 0.09 -0.55 8.40 8.11 1pcoA10 ASP 12 HA -0.01 0.08 0.70 -0.75 4.63 4.64 1pcoA10 ASP 12 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 1pcoA10 ASP 12 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 1pcoA10 GLU 13 H -0.01 0.13 0.08 -0.55 8.60 8.25 1pcoA10 GLU 13 HA -0.01 0.02 0.48 -0.75 4.29 4.01 1pcoA10 GLU 13 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 1pcoA10 GLU 13 HB3 -0.02 0.06 -0.11 -0.04 1.99 1.87 1pcoA10 GLU 13 HG2 -0.04 0.03 -0.35 -0.04 2.34 1.93 1pcoA10 GLU 13 HG3 -0.03 0.06 -0.17 -0.04 2.34 2.16 1pcoA10 GLY 14 H -0.01 0.19 0.27 -0.55 8.43 8.34 1pcoA10 GLY 14 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 1pcoA10 GLY 14 HA3 -0.01 0.11 0.63 -0.51 4.01 4.24 1pcoA10 GLU 15 H -0.00 0.23 0.19 -0.55 8.60 8.47 1pcoA10 GLU 15 HA -0.00 0.16 0.86 -0.75 4.29 4.56 1pcoA10 GLU 15 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 1pcoA10 GLU 15 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 1pcoA10 GLU 15 HG2 -0.00 -0.06 -0.20 -0.04 2.34 2.04 1pcoA10 GLU 15 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1pcoA10 LEU 16 H -0.00 0.12 0.18 -0.55 8.37 8.11 1pcoA10 LEU 16 HA 0.00 0.22 0.75 -0.75 4.35 4.57 1pcoA10 LEU 16 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 1pcoA10 LEU 16 HB3 -0.00 0.06 0.03 -0.04 1.64 1.69 1pcoA10 LEU 16 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 1pcoA10 LEU 16 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1pcoA10 LEU 16 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1pcoA10 CYS 17 H 0.01 0.56 0.30 -0.55 8.50 8.83 1pcoA10 CYS 17 HA 0.01 0.12 0.73 -0.75 4.58 4.69 1pcoA10 CYS 17 HB2 0.02 -0.06 -0.03 -0.04 2.97 2.87 1pcoA10 CYS 17 HB3 0.02 -0.02 -0.25 -0.04 2.97 2.67 1pcoA10 LEU 18 H 0.02 0.09 0.09 -0.55 8.37 8.02 1pcoA10 LEU 18 HA 0.03 0.13 0.74 -0.75 4.35 4.49 1pcoA10 LEU 18 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1pcoA10 LEU 18 HB3 0.02 -0.03 0.16 -0.04 1.64 1.74 1pcoA10 LEU 18 HG 0.03 -0.01 -0.14 -0.04 1.64 1.49 1pcoA10 LEU 18 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1pcoA10 LEU 18 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1pcoA10 ASN 19 H 0.03 0.07 0.04 -0.55 8.53 8.12 1pcoA10 ASN 19 HA 0.04 0.12 0.71 -0.75 4.76 4.87 1pcoA10 ASN 19 HB2 0.05 0.02 0.03 -0.04 2.88 2.93 1pcoA10 ASN 19 HB3 0.05 0.12 0.22 -0.04 2.79 3.15 1pcoA10 ASN 19 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1pcoA10 ASN 19 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 1pcoA10 SER 20 H -0.01 0.54 0.06 -0.55 8.46 8.50 1pcoA10 SER 20 HA 0.05 -0.02 0.69 -0.75 4.49 4.45 1pcoA10 SER 20 HB2 -0.16 0.09 0.14 -0.04 3.95 3.98 1pcoA10 SER 20 HB3 0.08 0.19 0.17 -0.04 3.93 4.34 1pcoA10 ALA 21 H 0.05 0.09 -0.04 -0.55 8.40 7.95 1pcoA10 ALA 21 HA 0.04 0.18 0.51 -0.75 4.34 4.31 1pcoA10 ALA 21 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 1pcoA10 GLN 22 H 0.03 0.44 -0.19 -0.55 8.47 8.21 1pcoA10 GLN 22 HA 0.02 0.11 0.57 -0.75 4.36 4.31 1pcoA10 GLN 22 HB2 0.03 0.10 -0.17 -0.04 2.15 2.07 1pcoA10 GLN 22 HB3 0.02 -0.02 -0.11 -0.04 2.02 1.87 1pcoA10 GLN 22 HG2 0.03 -0.05 -0.73 -0.04 2.40 1.61 1pcoA10 GLN 22 HG3 0.03 -0.08 -0.09 -0.04 2.39 2.21 1pcoA10 GLN 22 HE21 0.02 0.00 0.02 -0.04 6.97 6.97 1pcoA10 GLN 22 HE22 0.03 0.42 0.09 -0.04 7.69 8.18 1pcoA10 CYS 23 H 0.02 0.18 -0.02 -0.55 8.50 8.13 1pcoA10 CYS 23 HA 0.01 0.06 0.75 -0.75 4.58 4.65 1pcoA10 CYS 23 HB2 0.01 -0.03 -0.11 -0.04 2.97 2.80 1pcoA10 CYS 23 HB3 -0.00 -0.01 -0.13 -0.04 2.97 2.79 1pcoA10 LYS 24 H -0.00 0.52 0.22 -0.55 8.42 8.60 1pcoA10 LYS 24 HA 0.00 0.12 0.14 -0.75 4.32 3.82 1pcoA10 LYS 24 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 1pcoA10 LYS 24 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 1pcoA10 LYS 24 HG2 0.00 0.24 0.02 -0.04 1.46 1.68 1pcoA10 LYS 24 HG3 0.00 -0.20 0.04 -0.04 1.46 1.26 1pcoA10 LYS 24 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1pcoA10 LYS 24 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1pcoA10 LYS 24 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.79 1pcoA10 LYS 24 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1pcoA10 SER 25 H -0.01 -0.03 -0.25 -0.55 8.46 7.62 1pcoA10 SER 25 HA -0.02 0.14 0.70 -0.75 4.49 4.56 1pcoA10 SER 25 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.94 1pcoA10 SER 25 HB3 -0.03 -0.11 0.12 -0.04 3.93 3.87 1pcoA10 ASN 26 H -0.03 -0.11 0.03 -0.55 8.53 7.87 1pcoA10 ASN 26 HA 0.00 0.15 0.33 -0.75 4.76 4.49 1pcoA10 ASN 26 HB2 -0.04 0.18 -0.21 -0.04 2.88 2.77 1pcoA10 ASN 26 HB3 -0.09 -0.07 -0.10 -0.04 2.79 2.48 1pcoA10 ASN 26 HD21 -0.04 -0.05 -0.00 -0.04 7.03 6.89 1pcoA10 ASN 26 HD22 -0.02 0.13 0.08 -0.04 7.74 7.90 1pcoA10 CYS 27 H -0.08 0.03 0.12 -0.55 8.50 8.03 1pcoA10 CYS 27 HA 0.01 0.18 0.84 -0.75 4.58 4.85 1pcoA10 CYS 27 HB2 -0.37 -0.01 0.00 -0.04 2.97 2.56 1pcoA10 CYS 27 HB3 -0.17 0.15 0.16 -0.04 2.97 3.07 1pcoA10 CYS 28 H 0.20 0.24 0.21 -0.55 8.50 8.60 1pcoA10 CYS 28 HA 0.04 0.06 0.64 -0.75 4.58 4.56 1pcoA10 CYS 28 HB2 0.05 0.05 0.05 -0.04 2.97 3.07 1pcoA10 CYS 28 HB3 0.07 -0.09 -0.11 -0.04 2.97 2.81 1pcoA10 GLN 29 H 0.03 0.36 -0.32 -0.55 8.47 7.99 1pcoA10 GLN 29 HA 0.08 0.24 0.75 -0.75 4.36 4.67 1pcoA10 GLN 29 HB2 -0.01 -0.17 -0.02 -0.04 2.15 1.91 1pcoA10 GLN 29 HB3 0.01 0.19 0.17 -0.04 2.02 2.34 1pcoA10 GLN 29 HG2 0.01 0.10 -0.11 -0.04 2.40 2.35 1pcoA10 GLN 29 HG3 -0.04 -0.14 -0.03 -0.04 2.39 2.15 1pcoA10 GLN 29 HE21 0.02 -0.06 -0.12 -0.04 6.97 6.76 1pcoA10 GLN 29 HE22 0.03 -0.01 -0.25 -0.04 7.69 7.41 1pcoA10 HIS 30 H 0.19 0.52 0.06 -0.55 8.41 8.63 1pcoA10 HIS 30 HA 0.06 0.22 0.41 -0.75 4.63 4.56 1pcoA10 HIS 30 HB2 0.09 -0.04 -0.36 -0.04 3.26 2.91 1pcoA10 HIS 30 HB3 0.25 -0.18 -0.29 -0.04 3.20 2.94 1pcoA10 HIS 30 HD2 0.13 -0.15 -0.54 -0.04 6.97 6.36 1pcoA10 HIS 30 HE1 0.09 0.04 -0.17 -0.04 7.75 7.66 1pcoA10 ASP 31 H -0.01 0.68 0.19 -0.55 8.40 8.71 1pcoA10 ASP 31 HA 0.09 0.20 0.67 -0.75 4.63 4.83 1pcoA10 ASP 31 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1pcoA10 ASP 31 HB3 0.01 0.08 0.10 -0.04 2.70 2.86 1pcoA10 THR 32 H 0.31 0.34 -0.58 -0.55 8.28 7.80 1pcoA10 THR 32 HA 0.15 -0.04 0.31 -0.75 4.39 4.05 1pcoA10 THR 32 HB 0.26 -0.06 0.03 -0.04 4.32 4.51 1pcoA10 THR 32 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 1pcoA10 ILE 33 H -0.21 0.13 -0.07 -0.55 8.25 7.55 1pcoA10 ILE 33 HA -0.19 0.02 0.29 -0.75 4.18 3.55 1pcoA10 ILE 33 HB -0.09 0.13 -0.21 -0.04 1.89 1.68 1pcoA10 ILE 33 HG12 -0.22 0.02 -0.07 -0.04 1.49 1.17 1pcoA10 ILE 33 HG13 -0.45 0.03 -0.01 -0.04 1.21 0.73 1pcoA10 ILE 33 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 1pcoA10 ILE 33 HD13 -0.60 -0.03 -0.15 -0.04 0.88 0.06 1pcoA10 LEU 34 H 0.14 0.46 -0.39 -0.55 8.37 8.04 1pcoA10 LEU 34 HA 0.09 0.07 0.44 -0.75 4.35 4.20 1pcoA10 LEU 34 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 1pcoA10 LEU 34 HB3 0.04 -0.03 0.05 -0.04 1.64 1.65 1pcoA10 LEU 34 HG 0.05 0.06 0.07 -0.04 1.64 1.78 1pcoA10 LEU 34 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 1pcoA10 LEU 34 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1pcoA10 SER 35 H -0.03 0.11 -0.07 -0.55 8.46 7.92 1pcoA10 SER 35 HA -0.49 0.12 0.19 -0.75 4.49 3.56 1pcoA10 SER 35 HB2 -0.09 -0.03 0.15 -0.04 3.95 3.94 1pcoA10 SER 35 HB3 -0.03 0.23 -0.06 -0.04 3.93 4.03 1pcoA10 LEU 36 H -0.11 0.14 0.09 -0.55 8.37 7.94 1pcoA10 LEU 36 HA -0.07 0.01 0.34 -0.75 4.35 3.88 1pcoA10 LEU 36 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.56 1pcoA10 LEU 36 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 1pcoA10 LEU 36 HG -0.02 0.05 -0.03 -0.04 1.64 1.60 1pcoA10 LEU 36 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1pcoA10 LEU 36 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1pcoA10 SER 37 H -0.08 0.10 -0.05 -0.55 8.46 7.89 1pcoA10 SER 37 HA 0.00 0.26 0.29 -0.75 4.49 4.29 1pcoA10 SER 37 HB2 -0.00 0.10 0.10 -0.04 3.95 4.11 1pcoA10 SER 37 HB3 0.06 -0.01 -0.21 -0.04 3.93 3.74 1pcoA10 ARG 38 H 0.01 0.82 0.13 -0.55 8.46 8.87 1pcoA10 ARG 38 HA 0.00 0.17 0.67 -0.75 4.34 4.43 1pcoA10 ARG 38 HB2 -0.01 -0.10 -0.28 -0.04 1.90 1.48 1pcoA10 ARG 38 HB3 -0.00 0.09 0.01 -0.04 1.80 1.85 1pcoA10 ARG 38 HG2 -0.00 -0.06 -0.45 -0.04 1.67 1.12 1pcoA10 ARG 38 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.44 1pcoA10 ARG 38 HD2 -0.01 0.11 -0.38 -0.04 3.22 2.90 1pcoA10 ARG 38 HD3 -0.01 0.04 -0.19 -0.04 3.22 3.03 1pcoA10 CYS 39 H 0.00 0.55 0.26 -0.55 8.50 8.77 1pcoA10 CYS 39 HA 0.00 -0.06 0.66 -0.75 4.58 4.43 1pcoA10 CYS 39 HB2 -0.00 -0.05 0.29 -0.04 2.97 3.17 1pcoA10 CYS 39 HB3 -0.01 0.06 0.09 -0.04 2.97 3.07 1pcoA10 ALA 40 H -0.04 0.38 0.31 -0.55 8.40 8.51 1pcoA10 ALA 40 HA -0.03 0.06 0.71 -0.75 4.34 4.33 1pcoA10 ALA 40 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 1pcoA10 LEU 41 H -0.04 0.12 0.13 -0.55 8.37 8.03 1pcoA10 LEU 41 HA -0.07 0.07 0.71 -0.75 4.35 4.30 1pcoA10 LEU 41 HB2 -0.05 0.01 0.13 -0.04 1.64 1.70 1pcoA10 LEU 41 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.62 1pcoA10 LEU 41 HG -0.04 -0.06 0.08 -0.04 1.64 1.58 1pcoA10 LEU 41 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 1pcoA10 LEU 41 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1pcoA10 LYS 42 H -0.07 0.03 0.12 -0.55 8.42 7.94 1pcoA10 LYS 42 HA -0.12 0.17 0.43 -0.75 4.32 4.05 1pcoA10 LYS 42 HB2 -0.07 -0.13 0.05 -0.04 1.87 1.68 1pcoA10 LYS 42 HB3 -0.08 0.15 -0.23 -0.04 1.79 1.59 1pcoA10 LYS 42 HG2 -0.10 -0.11 -0.00 -0.04 1.46 1.20 1pcoA10 LYS 42 HG3 -0.09 -0.04 -0.08 -0.04 1.46 1.21 1pcoA10 LYS 42 HD2 -0.15 0.14 -0.28 -0.04 1.69 1.37 1pcoA10 LYS 42 HD3 -0.21 -0.03 -0.17 -0.04 1.68 1.23 1pcoA10 LYS 42 HE2 -0.17 -0.10 -0.08 -0.04 2.99 2.60 1pcoA10 LYS 42 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.74 1pcoA10 ALA 43 H -0.08 0.58 0.01 -0.55 8.40 8.36 1pcoA10 ALA 43 HA -0.05 0.05 0.34 -0.75 4.34 3.93 1pcoA10 ALA 43 HB3 -0.06 0.00 -0.12 -0.04 1.41 1.19 1pcoA10 ARG 44 H -0.05 0.20 0.11 -0.55 8.46 8.16 1pcoA10 ARG 44 HA -0.05 0.09 0.73 -0.75 4.34 4.36 1pcoA10 ARG 44 HB2 -0.04 0.02 -0.01 -0.04 1.90 1.83 1pcoA10 ARG 44 HB3 -0.04 0.03 0.00 -0.04 1.80 1.75 1pcoA10 ARG 44 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.56 1pcoA10 ARG 44 HG3 -0.04 0.10 -0.27 -0.04 1.67 1.42 1pcoA10 ARG 44 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1pcoA10 ARG 44 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1pcoA10 GLU 45 H -0.06 0.10 0.04 -0.55 8.60 8.14 1pcoA10 GLU 45 HA -0.18 0.16 0.17 -0.75 4.29 3.69 1pcoA10 GLU 45 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.04 1pcoA10 GLU 45 HB3 -0.06 0.04 0.08 -0.04 1.99 2.01 1pcoA10 GLU 45 HG2 -0.12 0.08 -0.03 -0.04 2.34 2.22 1pcoA10 GLU 45 HG3 -0.08 -0.15 0.08 -0.04 2.34 2.14 1pcoA10 ASN 46 H -0.44 0.58 0.30 -0.55 8.53 8.43 1pcoA10 ASN 46 HA -0.21 -0.04 0.32 -0.75 4.76 4.08 1pcoA10 ASN 46 HB2 -0.06 0.21 0.25 -0.04 2.88 3.24 1pcoA10 ASN 46 HB3 -0.03 -0.03 0.24 -0.04 2.79 2.93 1pcoA10 ASN 46 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 1pcoA10 ASN 46 HD22 -0.03 0.09 -0.16 -0.04 7.74 7.59 1pcoA10 SER 47 H -0.10 0.31 0.04 -0.55 8.46 8.15 1pcoA10 SER 47 HA -0.03 0.16 0.85 -0.75 4.49 4.72 1pcoA10 SER 47 HB2 -0.04 0.04 -0.09 -0.04 3.95 3.82 1pcoA10 SER 47 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 1pcoA10 GLU 48 H -0.01 0.19 0.12 -0.55 8.60 8.35 1pcoA10 GLU 48 HA 0.02 0.14 0.57 -0.75 4.29 4.26 1pcoA10 GLU 48 HB2 0.02 0.04 -0.04 -0.04 2.09 2.07 1pcoA10 GLU 48 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 1pcoA10 GLU 48 HG2 -0.01 -0.06 0.12 -0.04 2.34 2.35 1pcoA10 GLU 48 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.28 1pcoA10 CYS 49 H 0.02 0.23 -0.06 -0.55 8.50 8.15 1pcoA10 CYS 49 HA -0.05 0.32 0.63 -0.75 4.58 4.73 1pcoA10 CYS 49 HB2 -0.02 0.06 -0.20 -0.04 2.97 2.76 1pcoA10 CYS 49 HB3 0.02 -0.16 -0.22 -0.04 2.97 2.57 1pcoA10 SER 50 H -0.07 0.73 0.10 -0.55 8.46 8.68 1pcoA10 SER 50 HA 0.15 0.04 0.85 -0.75 4.49 4.78 1pcoA10 SER 50 HB2 -0.49 0.05 0.00 -0.04 3.95 3.47 1pcoA10 SER 50 HB3 -0.08 -0.06 0.17 -0.04 3.93 3.92 1pcoA10 ALA 51 H 0.22 0.24 0.17 -0.55 8.40 8.48 1pcoA10 ALA 51 HA 0.05 0.10 0.54 -0.75 4.34 4.27 1pcoA10 ALA 51 HB3 0.18 0.02 0.06 -0.04 1.41 1.63 1pcoA10 PHE 52 H 0.29 0.09 -0.04 -0.55 8.34 8.12 1pcoA10 PHE 52 HA 0.02 0.23 0.89 -0.75 4.62 5.01 1pcoA10 PHE 52 HB2 0.10 -0.02 -0.03 -0.04 3.15 3.16 1pcoA10 PHE 52 HB3 0.09 -0.00 -0.04 -0.04 3.06 3.07 1pcoA10 PHE 52 HD2 0.04 -0.05 -0.06 -0.04 7.28 7.16 1pcoA10 PHE 52 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 1pcoA10 PHE 52 HZ 0.02 -0.02 0.03 -0.04 7.32 7.32 1pcoA10 THR 53 H -0.05 0.40 0.25 -0.55 8.28 8.33 1pcoA10 THR 53 HA 0.02 0.00 0.14 -0.75 4.39 3.80 1pcoA10 THR 53 HB -0.34 0.05 0.28 -0.04 4.32 4.27 1pcoA10 THR 53 HG23 -0.75 0.10 -0.25 -0.04 1.22 0.28 1pcoA10 LEU 54 H -0.33 0.08 0.02 -0.55 8.37 7.58 1pcoA10 LEU 54 HA -0.65 0.06 -0.05 -0.75 4.35 2.95 1pcoA10 LEU 54 HB2 -0.21 0.06 0.34 -0.04 1.64 1.79 1pcoA10 LEU 54 HB3 -0.38 0.00 -0.03 -0.04 1.64 1.20 1pcoA10 LEU 54 HG -0.45 -0.20 -0.63 -0.04 1.64 0.32 1pcoA10 LEU 54 HD13 -0.58 0.04 0.06 -0.04 0.93 0.42 1pcoA10 LEU 54 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 1pcoA10 TYR 55 H -0.07 0.16 0.21 -0.55 8.29 8.05 1pcoA10 TYR 55 HA -0.11 0.12 0.75 -0.75 4.56 4.57 1pcoA10 TYR 55 HB2 -0.05 0.00 0.14 -0.04 3.06 3.11 1pcoA10 TYR 55 HB3 -0.04 0.00 0.11 -0.04 2.98 3.00 1pcoA10 TYR 55 HD2 -0.03 -0.03 0.08 -0.04 7.15 7.12 1pcoA10 TYR 55 HE2 -0.02 0.03 0.01 -0.04 6.85 6.83 1pcoA10 GLY 56 H -0.08 -0.04 -0.00 -0.55 8.43 7.75 1pcoA10 GLY 56 HA2 -0.02 0.15 0.66 -0.51 4.01 4.29 1pcoA10 GLY 56 HA3 -0.06 0.06 0.25 -0.51 4.01 3.75 1pcoA10 VAL 57 H -0.02 0.15 0.06 -0.55 8.24 7.88 1pcoA10 VAL 57 HA -0.08 0.04 0.02 -0.75 4.13 3.35 1pcoA10 VAL 57 HB 0.28 -0.05 0.01 -0.04 2.12 2.33 1pcoA10 VAL 57 HG13 0.18 -0.01 -0.41 -0.04 0.97 0.69 1pcoA10 VAL 57 HG23 0.08 0.01 -0.23 -0.04 0.95 0.77 1pcoA10 TYR 58 H 0.08 0.39 0.22 -0.55 8.29 8.43 1pcoA10 TYR 58 HA -0.43 0.02 0.38 -0.75 4.56 3.77 1pcoA10 TYR 58 HB2 -0.11 0.13 0.04 -0.04 3.06 3.08 1pcoA10 TYR 58 HB3 -0.15 -0.06 -0.19 -0.04 2.98 2.54 1pcoA10 TYR 58 HD2 -0.16 -0.06 0.04 -0.04 7.15 6.92 1pcoA10 TYR 58 HE2 -0.17 0.12 -0.03 -0.04 6.85 6.73 1pcoA10 TYR 59 H -0.46 0.17 0.14 -0.55 8.29 7.59 1pcoA10 TYR 59 HA -0.00 0.02 0.36 -0.75 4.56 4.18 1pcoA10 TYR 59 HB2 -0.27 -0.00 0.11 -0.04 3.06 2.87 1pcoA10 TYR 59 HB3 -0.16 -0.03 0.08 -0.04 2.98 2.82 1pcoA10 TYR 59 HD2 0.07 -0.07 0.01 -0.04 7.15 7.11 1pcoA10 TYR 59 HE2 -0.15 0.02 -0.00 -0.04 6.85 6.68 1pcoA10 LYS 60 H -0.09 0.12 -0.17 -0.55 8.42 7.72 1pcoA10 LYS 60 HA -0.07 0.16 0.48 -0.75 4.32 4.13 1pcoA10 LYS 60 HB2 -0.23 -0.23 -0.10 -0.04 1.87 1.27 1pcoA10 LYS 60 HB3 -0.11 0.26 0.01 -0.04 1.79 1.91 1pcoA10 LYS 60 HG2 -0.26 -0.01 -0.35 -0.04 1.46 0.79 1pcoA10 LYS 60 HG3 -0.20 -0.03 -0.14 -0.04 1.46 1.05 1pcoA10 LYS 60 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.63 1pcoA10 LYS 60 HD3 -0.06 -0.00 0.16 -0.04 1.68 1.74 1pcoA10 LYS 60 HE2 -0.01 -0.04 0.08 -0.04 2.99 2.97 1pcoA10 LYS 60 HE3 -0.02 0.14 0.11 -0.04 2.99 3.18 1pcoA10 CYS 61 H -0.09 0.16 -0.04 -0.55 8.50 7.98 1pcoA10 CYS 61 HA -0.29 0.00 0.26 -0.75 4.58 3.80 1pcoA10 CYS 61 HB2 -0.12 0.10 0.06 -0.04 2.97 2.96 1pcoA10 CYS 61 HB3 -0.21 0.02 -0.15 -0.04 2.97 2.58 1pcoA10 PRO 62 HA -0.07 -0.02 0.33 -0.51 4.44 4.17 1pcoA10 PRO 62 HB2 -0.15 0.04 -0.01 -0.04 2.28 2.12 1pcoA10 PRO 62 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1pcoA10 PRO 62 HG2 -0.12 0.02 0.04 -0.04 2.03 1.92 1pcoA10 PRO 62 HG3 -0.04 0.20 0.09 -0.04 2.03 2.25 1pcoA10 PRO 62 HD2 -0.70 0.04 0.13 -0.04 3.68 3.11 1pcoA10 PRO 62 HD3 -0.24 0.11 0.13 -0.04 3.65 3.61 1pcoA10 CYS 63 H -0.04 0.03 0.00 -0.55 8.50 7.95 1pcoA10 CYS 63 HA -0.05 0.13 0.40 -0.75 4.58 4.31 1pcoA10 CYS 63 HB2 -0.02 0.10 -0.24 -0.04 2.97 2.77 1pcoA10 CYS 63 HB3 -0.03 -0.04 -0.25 -0.04 2.97 2.60 1pcoA10 GLU 64 H -0.05 0.48 0.10 -0.55 8.60 8.59 1pcoA10 GLU 64 HA -0.05 0.06 0.38 -0.75 4.29 3.93 1pcoA10 GLU 64 HB2 -0.04 -0.10 0.12 -0.04 2.09 2.03 1pcoA10 GLU 64 HB3 -0.05 0.11 -0.04 -0.04 1.99 1.97 1pcoA10 GLU 64 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 1pcoA10 GLU 64 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 1pcoA10 ARG 65 H -0.03 0.10 0.11 -0.55 8.46 8.09 1pcoA10 ARG 65 HA -0.02 0.04 0.41 -0.75 4.34 4.01 1pcoA10 ARG 65 HB2 -0.02 -0.02 0.19 -0.04 1.90 2.01 1pcoA10 ARG 65 HB3 -0.02 0.03 0.05 -0.04 1.80 1.82 1pcoA10 ARG 65 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 1pcoA10 ARG 65 HG3 -0.02 0.04 0.05 -0.04 1.67 1.69 1pcoA10 ARG 65 HD2 -0.03 -0.04 0.06 -0.04 3.22 3.16 1pcoA10 ARG 65 HD3 -0.03 -0.01 0.08 -0.04 3.22 3.22 1pcoA10 GLY 66 H -0.01 0.17 0.20 -0.55 8.43 8.24 1pcoA10 GLY 66 HA2 -0.00 0.07 0.40 -0.51 4.01 3.97 1pcoA10 GLY 66 HA3 -0.01 0.07 0.79 -0.51 4.01 4.35 1pcoA10 LEU 67 H -0.01 0.53 -0.15 -0.55 8.37 8.20 1pcoA10 LEU 67 HA 0.01 0.10 0.83 -0.75 4.35 4.54 1pcoA10 LEU 67 HB2 -0.02 0.07 -0.11 -0.04 1.64 1.54 1pcoA10 LEU 67 HB3 -0.02 -0.04 -0.15 -0.04 1.64 1.39 1pcoA10 LEU 67 HG -0.00 -0.04 -0.49 -0.04 1.64 1.06 1pcoA10 LEU 67 HD13 -0.01 0.04 -0.32 -0.04 0.93 0.60 1pcoA10 LEU 67 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 1pcoA10 THR 68 H 0.04 0.62 0.32 -0.55 8.28 8.71 1pcoA10 THR 68 HA 0.02 0.18 0.81 -0.75 4.39 4.64 1pcoA10 THR 68 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1pcoA10 THR 68 HG23 0.06 0.00 -0.24 -0.04 1.22 1.01 1pcoA10 CYS 69 H 0.03 0.20 0.14 -0.55 8.50 8.32 1pcoA10 CYS 69 HA 0.05 0.03 0.55 -0.75 4.58 4.46 1pcoA10 CYS 69 HB2 0.02 -0.04 0.05 -0.04 2.97 2.96 1pcoA10 CYS 69 HB3 0.05 0.06 0.12 -0.04 2.97 3.17 1pcoA10 GLU 70 H 0.10 0.21 0.09 -0.55 8.60 8.46 1pcoA10 GLU 70 HA 0.07 0.19 0.56 -0.75 4.29 4.35 1pcoA10 GLU 70 HB2 0.16 0.12 0.02 -0.04 2.09 2.35 1pcoA10 GLU 70 HB3 0.15 -0.22 0.25 -0.04 1.99 2.13 1pcoA10 GLU 70 HG2 0.03 0.06 0.06 -0.04 2.34 2.45 1pcoA10 GLU 70 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.32 1pcoA10 GLY 71 H 0.06 0.09 0.07 -0.55 8.43 8.11 1pcoA10 GLY 71 HA2 0.08 0.19 0.44 -0.51 4.01 4.20 1pcoA10 GLY 71 HA3 0.05 0.11 0.30 -0.51 4.01 3.96 1pcoA10 ASP 72 H 0.08 0.03 0.12 -0.55 8.40 8.08 1pcoA10 ASP 72 HA 0.03 0.25 0.80 -0.75 4.63 4.95 1pcoA10 ASP 72 HB2 0.06 -0.04 0.05 -0.04 2.71 2.74 1pcoA10 ASP 72 HB3 0.04 0.02 0.19 -0.04 2.70 2.92 1pcoA10 LYS 73 H 0.05 0.30 -0.14 -0.55 8.42 8.07 1pcoA10 LYS 73 HA 0.00 -0.05 0.31 -0.75 4.32 3.83 1pcoA10 LYS 73 HB2 0.01 0.13 0.08 -0.04 1.87 2.04 1pcoA10 LYS 73 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 1pcoA10 LYS 73 HG2 -0.04 0.04 -0.03 -0.04 1.46 1.39 1pcoA10 LYS 73 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.20 1pcoA10 LYS 73 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.59 1pcoA10 LYS 73 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.60 1pcoA10 LYS 73 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1pcoA10 LYS 73 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1pcoA10 SER 74 H 0.07 0.45 -0.37 -0.55 8.46 8.06 1pcoA10 SER 74 HA 0.08 -0.02 0.13 -0.75 4.49 3.93 1pcoA10 SER 74 HB2 0.24 0.05 -0.38 -0.04 3.95 3.82 1pcoA10 SER 74 HB3 0.12 0.04 -0.05 -0.04 3.93 3.99 1pcoA10 LEU 75 H 0.05 0.07 -0.09 -0.55 8.37 7.85 1pcoA10 LEU 75 HA 0.07 0.21 0.46 -0.75 4.35 4.34 1pcoA10 LEU 75 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 1pcoA10 LEU 75 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 1pcoA10 LEU 75 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 1pcoA10 LEU 75 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1pcoA10 LEU 75 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1pcoA10 VAL 76 H 0.04 0.03 -0.16 -0.55 8.24 7.60 1pcoA10 VAL 76 HA 0.03 0.07 0.56 -0.75 4.13 4.03 1pcoA10 VAL 76 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1pcoA10 VAL 76 HG13 0.03 -0.01 0.06 -0.04 0.97 1.01 1pcoA10 VAL 76 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1pcoA10 GLY 77 H 0.04 0.34 0.21 -0.55 8.43 8.46 1pcoA10 GLY 77 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 1pcoA10 GLY 77 HA3 0.03 0.13 0.73 -0.51 4.01 4.38 1pcoA10 SER 78 H 0.05 0.33 0.18 -0.55 8.46 8.47 1pcoA10 SER 78 HA 0.07 0.04 0.66 -0.75 4.49 4.51 1pcoA10 SER 78 HB2 0.13 0.05 -0.22 -0.04 3.95 3.86 1pcoA10 SER 78 HB3 0.15 0.03 -0.01 -0.04 3.93 4.06 1pcoA10 ILE 79 H 0.08 0.13 0.15 -0.55 8.25 8.05 1pcoA10 ILE 79 HA 0.04 0.09 0.72 -0.75 4.18 4.27 1pcoA10 ILE 79 HB 0.04 -0.03 0.13 -0.04 1.89 1.99 1pcoA10 ILE 79 HG12 0.03 -0.03 0.05 -0.04 1.49 1.50 1pcoA10 ILE 79 HG13 0.03 0.00 -0.08 -0.04 1.21 1.12 1pcoA10 ILE 79 HG23 0.06 -0.03 0.22 -0.04 0.93 1.15 1pcoA10 ILE 79 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 1pcoA10 THR 80 H 0.09 0.12 0.16 -0.55 8.28 8.10 1pcoA10 THR 80 HA 0.01 0.18 0.74 -0.75 4.39 4.55 1pcoA10 THR 80 HB -0.04 -0.10 0.04 -0.04 4.32 4.17 1pcoA10 THR 80 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1pcoA10 ASN 81 H -0.10 0.17 -0.05 -0.55 8.53 8.00 1pcoA10 ASN 81 HA -0.39 0.09 0.53 -0.75 4.76 4.23 1pcoA10 ASN 81 HB2 -0.03 0.13 -0.42 -0.04 2.88 2.52 1pcoA10 ASN 81 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.70 1pcoA10 ASN 81 HD21 -0.07 -0.06 -0.09 -0.04 7.03 6.77 1pcoA10 ASN 81 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.59 1pcoA10 THR 82 H -1.13 0.08 -0.07 -0.55 8.28 6.62 1pcoA10 THR 82 HA -0.22 0.20 0.77 -0.75 4.39 4.39 1pcoA10 THR 82 HB -0.14 0.06 0.03 -0.04 4.32 4.22 1pcoA10 THR 82 HG23 -0.19 0.00 -0.10 -0.04 1.22 0.89 1pcoA10 ASN 83 H -0.33 0.11 -0.03 -0.55 8.53 7.73 1pcoA10 ASN 83 HA -0.08 0.14 0.55 -0.75 4.76 4.61 1pcoA10 ASN 83 HB2 -0.04 0.09 -0.13 -0.04 2.88 2.76 1pcoA10 ASN 83 HB3 0.06 -0.07 0.13 -0.04 2.79 2.87 1pcoA10 ASN 83 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 1pcoA10 ASN 83 HD22 -0.02 0.08 0.08 -0.04 7.74 7.83 1pcoA10 PHE 84 H -0.05 0.23 0.02 -0.55 8.34 7.99 1pcoA10 PHE 84 HA 0.08 0.08 0.92 -0.75 4.62 4.95 1pcoA10 PHE 84 HB2 0.05 0.29 -0.13 -0.04 3.15 3.32 1pcoA10 PHE 84 HB3 0.06 0.08 -0.07 -0.04 3.06 3.10 1pcoA10 PHE 84 HD2 0.09 0.16 -0.15 -0.04 7.28 7.33 1pcoA10 PHE 84 HE2 0.11 0.16 -0.08 -0.04 7.38 7.53 1pcoA10 PHE 84 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.00 1pcoA10 GLY 85 H 0.18 0.82 0.20 -0.55 8.43 9.09 1pcoA10 GLY 85 HA2 0.11 -0.20 0.59 -0.51 4.01 4.00 1pcoA10 GLY 85 HA3 0.11 0.10 -0.15 -0.51 4.01 3.55 1pcoA10 ILE 86 H 0.11 0.07 0.12 -0.55 8.25 8.00 1pcoA10 ILE 86 HA 0.03 0.26 0.65 -0.75 4.18 4.37 1pcoA10 ILE 86 HB 0.21 -0.08 -0.01 -0.04 1.89 1.97 1pcoA10 ILE 86 HG12 0.09 -0.22 -0.39 -0.04 1.49 0.94 1pcoA10 ILE 86 HG13 0.11 0.05 -0.13 -0.04 1.21 1.21 1pcoA10 ILE 86 HG23 -0.09 0.06 -0.22 -0.04 0.93 0.65 1pcoA10 ILE 86 HD13 0.05 0.07 -0.21 -0.04 0.88 0.74 1pcoA10 CYS 87 H -0.06 0.77 0.19 -0.55 8.50 8.85 1pcoA10 CYS 87 HA -0.01 0.36 0.67 -0.75 4.58 4.85 1pcoA10 CYS 87 HB2 -0.09 0.13 -0.08 -0.04 2.97 2.89 1pcoA10 CYS 87 HB3 -0.07 -0.09 -0.41 -0.04 2.97 2.35 1pcoA10 HIS 88 H 0.06 0.51 0.31 -0.55 8.41 8.74 1pcoA10 HIS 88 HA 0.00 0.05 0.69 -0.75 4.63 4.63 1pcoA10 HIS 88 HB2 0.01 0.02 -0.05 -0.04 3.26 3.21 1pcoA10 HIS 88 HB3 0.01 0.06 -0.02 -0.04 3.20 3.21 1pcoA10 HIS 88 HD2 0.01 0.05 -0.34 -0.04 6.97 6.65 1pcoA10 HIS 88 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1pcoA10 ASN 89 H 0.10 0.18 0.15 -0.55 8.53 8.41 1pcoA10 ASN 89 HA 0.03 0.15 0.65 -0.75 4.76 4.83 1pcoA10 ASN 89 HB2 0.02 -0.02 0.03 -0.04 2.88 2.86 1pcoA10 ASN 89 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 1pcoA10 ASN 89 HD21 0.00 0.07 -0.05 -0.04 7.03 7.01 1pcoA10 ASN 89 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 1pcoA10 VAL 90 H 0.02 0.36 0.12 -0.55 8.24 8.19 1pcoA10 VAL 90 HA 0.02 0.16 0.62 -0.75 4.13 4.18 1pcoA10 VAL 90 HB 0.02 0.00 0.19 -0.04 2.12 2.29 1pcoA10 VAL 90 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 1pcoA10 VAL 90 HG23 0.02 0.04 0.03 -0.04 0.95 0.99 1pcoA10 GLY 91 H 0.02 0.17 -0.34 -0.55 8.43 7.72 1pcoA10 GLY 91 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1pcoA10 GLY 91 HA3 0.01 0.12 0.55 -0.51 4.01 4.18 1pcoA10 ARG 92 H 0.01 0.42 -0.05 -0.55 8.46 8.29 1pcoA10 ARG 92 HA 0.00 0.08 0.62 -0.75 4.34 4.30 1pcoA10 ARG 92 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 1pcoA10 ARG 92 HB3 0.00 0.04 0.20 -0.04 1.80 2.00 1pcoA10 ARG 92 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1pcoA10 ARG 92 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1pcoA10 ARG 92 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1pcoA10 ARG 92 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1pcoA10 SER 93 H 0.00 0.34 -0.05 -0.55 8.46 8.21 1pcoA10 SER 93 HA -0.00 0.18 0.64 -0.75 4.49 4.56 1pcoA10 SER 93 HB2 0.00 0.04 -0.23 -0.04 3.95 3.72 1pcoA10 SER 93 HB3 0.00 0.01 -0.05 -0.04 3.93 3.86