============================================================================= 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 -3.395 7.900 4.431 -99.200 -91.000 PHE 52 1.000 9.174 4.726 7.946 -99.200 -91.000 TYR 55 0.840 1.869 -5.527 11.485 -99.200 -91.000 TYR 58 0.840 2.129 -0.546 3.718 -99.200 -91.000 TYR 59 0.840 3.234 6.923 2.963 -99.200 -91.000 PHE 84 1.000 6.524 7.755 -3.276 -99.200 -91.000 HIS 88 0.900 16.260 -3.908 -7.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pcoA4 VAL 1 HA -0.02 -0.01 0.18 -0.75 4.13 3.53 1pcoA4 VAL 1 HB -0.03 0.00 -0.08 -0.04 2.12 1.97 1pcoA4 VAL 1 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 1pcoA4 VAL 1 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.93 1pcoA4 PRO 2 HA -0.02 0.07 0.55 -0.51 4.44 4.53 1pcoA4 PRO 2 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 1pcoA4 PRO 2 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1pcoA4 PRO 2 HG2 -0.02 0.00 0.14 -0.04 2.03 2.10 1pcoA4 PRO 2 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1pcoA4 PRO 2 HD2 -0.02 0.06 0.13 -0.04 3.68 3.80 1pcoA4 PRO 2 HD3 -0.02 0.14 0.12 -0.04 3.65 3.86 1pcoA4 ASP 3 H -0.03 0.32 0.18 -0.55 8.40 8.33 1pcoA4 ASP 3 HA -0.07 0.17 0.73 -0.75 4.63 4.70 1pcoA4 ASP 3 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 1pcoA4 ASP 3 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.62 1pcoA4 PRO 4 HA -0.01 0.10 0.42 -0.51 4.44 4.44 1pcoA4 PRO 4 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 1pcoA4 PRO 4 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1pcoA4 PRO 4 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1pcoA4 PRO 4 HG3 -0.02 0.05 -0.02 -0.04 2.03 1.99 1pcoA4 PRO 4 HD2 -0.08 0.07 0.18 -0.04 3.68 3.80 1pcoA4 PRO 4 HD3 -0.05 0.39 0.19 -0.04 3.65 4.14 1pcoA4 ARG 5 H -0.02 0.28 -0.62 -0.55 8.46 7.55 1pcoA4 ARG 5 HA 0.02 0.10 0.60 -0.75 4.34 4.31 1pcoA4 ARG 5 HB2 0.08 -0.06 -0.19 -0.04 1.90 1.69 1pcoA4 ARG 5 HB3 0.03 -0.02 0.04 -0.04 1.80 1.80 1pcoA4 ARG 5 HG2 0.04 0.05 -0.11 -0.04 1.67 1.60 1pcoA4 ARG 5 HG3 0.06 0.19 0.06 -0.04 1.67 1.93 1pcoA4 ARG 5 HD2 0.21 -0.07 0.01 -0.04 3.22 3.33 1pcoA4 ARG 5 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 1pcoA4 GLY 6 H 0.01 0.11 -0.14 -0.55 8.43 7.85 1pcoA4 GLY 6 HA2 0.00 0.17 0.56 -0.51 4.01 4.23 1pcoA4 GLY 6 HA3 -0.00 -0.04 0.38 -0.51 4.01 3.84 1pcoA4 ILE 7 H -0.00 0.08 0.11 -0.55 8.25 7.89 1pcoA4 ILE 7 HA 0.00 0.19 0.70 -0.75 4.18 4.32 1pcoA4 ILE 7 HB -0.00 -0.05 0.16 -0.04 1.89 1.96 1pcoA4 ILE 7 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.41 1pcoA4 ILE 7 HG13 -0.00 0.02 0.02 -0.04 1.21 1.20 1pcoA4 ILE 7 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1pcoA4 ILE 7 HD13 0.00 0.03 -0.08 -0.04 0.88 0.78 1pcoA4 ILE 8 H 0.00 0.04 0.05 -0.55 8.25 7.79 1pcoA4 ILE 8 HA 0.00 0.16 0.53 -0.75 4.18 4.13 1pcoA4 ILE 8 HB -0.00 0.07 0.14 -0.04 1.89 2.06 1pcoA4 ILE 8 HG12 -0.00 -0.07 0.11 -0.04 1.49 1.48 1pcoA4 ILE 8 HG13 -0.00 0.01 0.13 -0.04 1.21 1.31 1pcoA4 ILE 8 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 1pcoA4 ILE 8 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1pcoA4 ILE 9 H 0.00 0.38 -0.01 -0.55 8.25 8.08 1pcoA4 ILE 9 HA 0.00 0.13 0.70 -0.75 4.18 4.26 1pcoA4 ILE 9 HB 0.01 0.04 0.24 -0.04 1.89 2.13 1pcoA4 ILE 9 HG12 0.01 0.04 -0.15 -0.04 1.49 1.35 1pcoA4 ILE 9 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 1pcoA4 ILE 9 HG23 0.01 -0.06 -0.23 -0.04 0.93 0.61 1pcoA4 ILE 9 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1pcoA4 ASN 10 H 0.00 0.20 -0.06 -0.55 8.53 8.12 1pcoA4 ASN 10 HA 0.00 -0.01 0.03 -0.75 4.76 4.03 1pcoA4 ASN 10 HB2 0.00 0.12 -0.22 -0.04 2.88 2.75 1pcoA4 ASN 10 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.79 1pcoA4 ASN 10 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1pcoA4 ASN 10 HD22 0.00 0.03 -0.11 -0.04 7.74 7.61 1pcoA4 LEU 11 H 0.00 0.14 0.03 -0.55 8.37 7.99 1pcoA4 LEU 11 HA -0.00 0.08 0.74 -0.75 4.35 4.42 1pcoA4 LEU 11 HB2 -0.00 0.12 -0.23 -0.04 1.64 1.49 1pcoA4 LEU 11 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.49 1pcoA4 LEU 11 HG -0.00 0.05 -0.19 -0.04 1.64 1.46 1pcoA4 LEU 11 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1pcoA4 LEU 11 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.63 1pcoA4 ASP 12 H -0.00 0.16 0.11 -0.55 8.40 8.13 1pcoA4 ASP 12 HA -0.00 -0.04 0.38 -0.75 4.63 4.21 1pcoA4 ASP 12 HB2 -0.00 0.02 0.05 -0.04 2.71 2.73 1pcoA4 ASP 12 HB3 -0.00 0.07 0.06 -0.04 2.70 2.79 1pcoA4 GLU 13 H -0.00 0.06 0.12 -0.55 8.60 8.22 1pcoA4 GLU 13 HA -0.00 0.07 0.31 -0.75 4.29 3.91 1pcoA4 GLU 13 HB2 -0.01 0.12 -0.15 -0.04 2.09 2.01 1pcoA4 GLU 13 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 1pcoA4 GLU 13 HG2 -0.00 0.18 -0.01 -0.04 2.34 2.46 1pcoA4 GLU 13 HG3 -0.01 -0.11 -0.10 -0.04 2.34 2.07 1pcoA4 GLY 14 H 0.00 0.55 0.26 -0.55 8.43 8.69 1pcoA4 GLY 14 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1pcoA4 GLY 14 HA3 0.00 0.14 0.77 -0.51 4.01 4.41 1pcoA4 GLU 15 H 0.00 0.28 0.09 -0.55 8.60 8.42 1pcoA4 GLU 15 HA 0.00 0.13 0.76 -0.75 4.29 4.43 1pcoA4 GLU 15 HB2 0.00 0.07 -0.00 -0.04 2.09 2.11 1pcoA4 GLU 15 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1pcoA4 GLU 15 HG2 0.00 0.01 -0.22 -0.04 2.34 2.09 1pcoA4 GLU 15 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1pcoA4 LEU 16 H 0.00 0.12 0.15 -0.55 8.37 8.10 1pcoA4 LEU 16 HA 0.00 0.16 0.62 -0.75 4.35 4.38 1pcoA4 LEU 16 HB2 0.01 -0.03 0.15 -0.04 1.64 1.72 1pcoA4 LEU 16 HB3 0.00 -0.03 0.14 -0.04 1.64 1.71 1pcoA4 LEU 16 HG 0.01 0.07 -0.00 -0.04 1.64 1.68 1pcoA4 LEU 16 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1pcoA4 LEU 16 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1pcoA4 CYS 17 H -0.01 0.50 0.29 -0.55 8.50 8.73 1pcoA4 CYS 17 HA -0.01 0.11 0.79 -0.75 4.58 4.72 1pcoA4 CYS 17 HB2 -0.02 0.06 -0.12 -0.04 2.97 2.85 1pcoA4 CYS 17 HB3 -0.01 0.03 -0.19 -0.04 2.97 2.76 1pcoA4 LEU 18 H -0.02 0.11 0.11 -0.55 8.37 8.02 1pcoA4 LEU 18 HA -0.04 0.14 0.71 -0.75 4.35 4.41 1pcoA4 LEU 18 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 1pcoA4 LEU 18 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1pcoA4 LEU 18 HG -0.01 0.03 -0.04 -0.04 1.64 1.58 1pcoA4 LEU 18 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1pcoA4 LEU 18 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 1pcoA4 ASN 19 H -0.03 0.10 0.11 -0.55 8.53 8.17 1pcoA4 ASN 19 HA -0.08 0.11 0.72 -0.75 4.76 4.76 1pcoA4 ASN 19 HB2 -0.02 0.20 0.25 -0.04 2.88 3.26 1pcoA4 ASN 19 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.79 1pcoA4 ASN 19 HD21 0.00 0.30 0.10 -0.04 7.03 7.39 1pcoA4 ASN 19 HD22 -0.01 -0.08 0.07 -0.04 7.74 7.68 1pcoA4 SER 20 H -0.12 0.34 -0.02 -0.55 8.46 8.12 1pcoA4 SER 20 HA -0.01 -0.04 0.48 -0.75 4.49 4.16 1pcoA4 SER 20 HB2 -0.16 0.24 -0.01 -0.04 3.95 3.97 1pcoA4 SER 20 HB3 0.13 0.09 -0.16 -0.04 3.93 3.95 1pcoA4 ALA 21 H 0.01 0.23 -0.07 -0.55 8.40 8.03 1pcoA4 ALA 21 HA 0.02 0.13 0.51 -0.75 4.34 4.24 1pcoA4 ALA 21 HB3 0.11 0.02 0.08 -0.04 1.41 1.59 1pcoA4 GLN 22 H 0.00 0.12 -0.62 -0.55 8.47 7.43 1pcoA4 GLN 22 HA 0.01 0.11 0.71 -0.75 4.36 4.44 1pcoA4 GLN 22 HB2 -0.00 0.12 0.02 -0.04 2.15 2.24 1pcoA4 GLN 22 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1pcoA4 GLN 22 HG2 0.00 0.11 0.01 -0.04 2.40 2.48 1pcoA4 GLN 22 HG3 0.00 -0.03 -0.09 -0.04 2.39 2.23 1pcoA4 GLN 22 HE21 -0.01 -0.04 0.06 -0.04 6.97 6.94 1pcoA4 GLN 22 HE22 -0.00 0.13 0.04 -0.04 7.69 7.82 1pcoA4 CYS 23 H 0.00 0.15 -0.12 -0.55 8.50 7.99 1pcoA4 CYS 23 HA 0.00 0.06 0.68 -0.75 4.58 4.56 1pcoA4 CYS 23 HB2 0.00 -0.00 -0.14 -0.04 2.97 2.79 1pcoA4 CYS 23 HB3 -0.00 0.09 0.08 -0.04 2.97 3.10 1pcoA4 LYS 24 H -0.00 0.46 -0.05 -0.55 8.42 8.28 1pcoA4 LYS 24 HA -0.00 0.07 0.47 -0.75 4.32 4.11 1pcoA4 LYS 24 HB2 -0.01 -0.09 0.04 -0.04 1.87 1.78 1pcoA4 LYS 24 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.73 1pcoA4 LYS 24 HG2 -0.00 -0.07 -0.62 -0.04 1.46 0.73 1pcoA4 LYS 24 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.22 1pcoA4 LYS 24 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1pcoA4 LYS 24 HD3 -0.00 0.19 -0.16 -0.04 1.68 1.67 1pcoA4 LYS 24 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1pcoA4 LYS 24 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1pcoA4 SER 25 H -0.01 0.09 0.01 -0.55 8.46 8.00 1pcoA4 SER 25 HA -0.02 0.09 0.59 -0.75 4.49 4.39 1pcoA4 SER 25 HB2 -0.02 0.05 0.19 -0.04 3.95 4.14 1pcoA4 SER 25 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1pcoA4 ASN 26 H -0.02 0.16 -0.05 -0.55 8.53 8.07 1pcoA4 ASN 26 HA 0.01 0.00 0.20 -0.75 4.76 4.22 1pcoA4 ASN 26 HB2 -0.02 -0.06 0.13 -0.04 2.88 2.89 1pcoA4 ASN 26 HB3 0.01 0.03 -0.04 -0.04 2.79 2.74 1pcoA4 ASN 26 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1pcoA4 ASN 26 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.57 1pcoA4 CYS 27 H 0.02 0.24 0.25 -0.55 8.50 8.45 1pcoA4 CYS 27 HA 0.14 0.12 0.63 -0.75 4.58 4.71 1pcoA4 CYS 27 HB2 -0.05 0.03 -0.47 -0.04 2.97 2.44 1pcoA4 CYS 27 HB3 -0.01 0.20 -0.09 -0.04 2.97 3.03 1pcoA4 CYS 28 H 0.06 0.12 0.00 -0.55 8.50 8.14 1pcoA4 CYS 28 HA 0.00 0.08 0.38 -0.75 4.58 4.29 1pcoA4 CYS 28 HB2 -0.03 0.12 -0.45 -0.04 2.97 2.57 1pcoA4 CYS 28 HB3 -0.07 -0.11 -0.33 -0.04 2.97 2.42 1pcoA4 GLN 29 H 0.02 0.62 0.08 -0.55 8.47 8.64 1pcoA4 GLN 29 HA 0.09 0.29 0.77 -0.75 4.36 4.76 1pcoA4 GLN 29 HB2 0.03 -0.02 0.04 -0.04 2.15 2.17 1pcoA4 GLN 29 HB3 0.04 -0.02 0.19 -0.04 2.02 2.19 1pcoA4 GLN 29 HG2 0.06 0.20 -0.01 -0.04 2.40 2.60 1pcoA4 GLN 29 HG3 0.01 -0.14 -0.03 -0.04 2.39 2.19 1pcoA4 GLN 29 HE21 0.06 -0.12 -0.04 -0.04 6.97 6.82 1pcoA4 GLN 29 HE22 0.09 0.05 -0.26 -0.04 7.69 7.53 1pcoA4 HIS 30 H 0.21 0.67 0.19 -0.55 8.41 8.94 1pcoA4 HIS 30 HA 0.08 0.03 0.44 -0.75 4.63 4.42 1pcoA4 HIS 30 HB2 0.17 0.05 -0.24 -0.04 3.26 3.20 1pcoA4 HIS 30 HB3 0.27 0.06 -0.41 -0.04 3.20 3.07 1pcoA4 HIS 30 HD2 0.24 0.10 -0.06 -0.04 6.97 7.20 1pcoA4 HIS 30 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 1pcoA4 ASP 31 H 0.10 -0.00 -0.14 -0.55 8.40 7.80 1pcoA4 ASP 31 HA 0.09 0.18 0.57 -0.75 4.63 4.71 1pcoA4 ASP 31 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 1pcoA4 ASP 31 HB3 0.04 0.04 0.02 -0.04 2.70 2.75 1pcoA4 THR 32 H -0.16 -0.07 -0.26 -0.55 8.28 7.23 1pcoA4 THR 32 HA -0.23 0.18 0.34 -0.75 4.39 3.93 1pcoA4 THR 32 HB -0.28 -0.05 -0.02 -0.04 4.32 3.93 1pcoA4 THR 32 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.00 1pcoA4 ILE 33 H -0.23 0.07 0.10 -0.55 8.25 7.64 1pcoA4 ILE 33 HA -0.26 0.24 0.77 -0.75 4.18 4.17 1pcoA4 ILE 33 HB -0.11 -0.03 0.05 -0.04 1.89 1.76 1pcoA4 ILE 33 HG12 0.04 0.10 -0.09 -0.04 1.49 1.50 1pcoA4 ILE 33 HG13 -0.30 -0.15 -0.43 -0.04 1.21 0.29 1pcoA4 ILE 33 HG23 0.04 0.02 0.04 -0.04 0.93 0.98 1pcoA4 ILE 33 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.81 1pcoA4 LEU 34 H -0.22 0.00 0.01 -0.55 8.37 7.61 1pcoA4 LEU 34 HA -0.04 0.20 0.83 -0.75 4.35 4.59 1pcoA4 LEU 34 HB2 -0.05 0.02 -0.12 -0.04 1.64 1.45 1pcoA4 LEU 34 HB3 -0.06 -0.04 0.15 -0.04 1.64 1.65 1pcoA4 LEU 34 HG -0.01 0.01 -0.08 -0.04 1.64 1.51 1pcoA4 LEU 34 HD13 0.01 0.01 -0.00 -0.04 0.93 0.92 1pcoA4 LEU 34 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1pcoA4 SER 35 H 0.10 0.37 0.06 -0.55 8.46 8.44 1pcoA4 SER 35 HA 0.04 0.08 0.39 -0.75 4.49 4.24 1pcoA4 SER 35 HB2 0.09 0.16 0.03 -0.04 3.95 4.19 1pcoA4 SER 35 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 1pcoA4 LEU 36 H 0.07 0.13 0.11 -0.55 8.37 8.13 1pcoA4 LEU 36 HA 0.06 0.07 0.64 -0.75 4.35 4.37 1pcoA4 LEU 36 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 1pcoA4 LEU 36 HB3 0.04 0.01 0.13 -0.04 1.64 1.78 1pcoA4 LEU 36 HG 0.03 0.09 -0.08 -0.04 1.64 1.64 1pcoA4 LEU 36 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1pcoA4 LEU 36 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1pcoA4 SER 37 H 0.02 0.15 0.17 -0.55 8.46 8.26 1pcoA4 SER 37 HA 0.07 0.32 0.56 -0.75 4.49 4.68 1pcoA4 SER 37 HB2 -0.08 0.19 0.07 -0.04 3.95 4.09 1pcoA4 SER 37 HB3 -0.09 -0.07 -0.34 -0.04 3.93 3.39 1pcoA4 ARG 38 H 0.03 0.54 0.25 -0.55 8.46 8.72 1pcoA4 ARG 38 HA 0.01 0.10 0.89 -0.75 4.34 4.59 1pcoA4 ARG 38 HB2 0.02 -0.01 -0.24 -0.04 1.90 1.63 1pcoA4 ARG 38 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1pcoA4 ARG 38 HG2 0.01 0.04 -0.22 -0.04 1.67 1.45 1pcoA4 ARG 38 HG3 0.01 -0.05 -0.36 -0.04 1.67 1.23 1pcoA4 ARG 38 HD2 0.01 0.10 -0.11 -0.04 3.22 3.18 1pcoA4 ARG 38 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 1pcoA4 CYS 39 H 0.00 0.60 0.27 -0.55 8.50 8.83 1pcoA4 CYS 39 HA 0.01 0.23 0.68 -0.75 4.58 4.74 1pcoA4 CYS 39 HB2 0.00 -0.04 0.16 -0.04 2.97 3.05 1pcoA4 CYS 39 HB3 0.00 0.02 -0.04 -0.04 2.97 2.91 1pcoA4 ALA 40 H 0.00 0.48 0.36 -0.55 8.40 8.70 1pcoA4 ALA 40 HA -0.00 0.02 0.70 -0.75 4.34 4.31 1pcoA4 ALA 40 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1pcoA4 LEU 41 H -0.02 0.12 0.14 -0.55 8.37 8.07 1pcoA4 LEU 41 HA -0.03 0.07 0.79 -0.75 4.35 4.42 1pcoA4 LEU 41 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1pcoA4 LEU 41 HB3 -0.03 0.09 0.05 -0.04 1.64 1.71 1pcoA4 LEU 41 HG -0.01 -0.05 0.01 -0.04 1.64 1.54 1pcoA4 LEU 41 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1pcoA4 LEU 41 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 1pcoA4 LYS 42 H -0.05 0.02 0.09 -0.55 8.42 7.93 1pcoA4 LYS 42 HA -0.10 0.16 0.50 -0.75 4.32 4.13 1pcoA4 LYS 42 HB2 -0.09 0.16 -0.03 -0.04 1.87 1.87 1pcoA4 LYS 42 HB3 -0.08 -0.02 -0.08 -0.04 1.79 1.58 1pcoA4 LYS 42 HG2 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1pcoA4 LYS 42 HG3 -0.05 -0.09 0.06 -0.04 1.46 1.34 1pcoA4 LYS 42 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.48 1pcoA4 LYS 42 HD3 -0.06 0.06 -0.13 -0.04 1.68 1.51 1pcoA4 LYS 42 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 1pcoA4 LYS 42 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1pcoA4 ALA 43 H -0.11 0.46 -0.17 -0.55 8.40 8.03 1pcoA4 ALA 43 HA -0.07 0.07 0.47 -0.75 4.34 4.05 1pcoA4 ALA 43 HB3 -0.11 -0.00 -0.10 -0.04 1.41 1.17 1pcoA4 ARG 44 H -0.07 0.15 0.07 -0.55 8.46 8.06 1pcoA4 ARG 44 HA -0.06 0.11 0.77 -0.75 4.34 4.40 1pcoA4 ARG 44 HB2 -0.05 -0.00 0.00 -0.04 1.90 1.81 1pcoA4 ARG 44 HB3 -0.05 0.05 0.01 -0.04 1.80 1.77 1pcoA4 ARG 44 HG2 -0.04 0.00 -0.04 -0.04 1.67 1.56 1pcoA4 ARG 44 HG3 -0.04 0.00 -0.07 -0.04 1.67 1.52 1pcoA4 ARG 44 HD2 -0.04 -0.00 -0.11 -0.04 3.22 3.03 1pcoA4 ARG 44 HD3 -0.05 0.05 -0.38 -0.04 3.22 2.80 1pcoA4 GLU 45 H -0.07 0.10 0.08 -0.55 8.60 8.17 1pcoA4 GLU 45 HA -0.16 0.11 0.34 -0.75 4.29 3.82 1pcoA4 GLU 45 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.02 1pcoA4 GLU 45 HB3 -0.08 0.03 0.06 -0.04 1.99 1.96 1pcoA4 GLU 45 HG2 -0.20 0.08 0.05 -0.04 2.34 2.22 1pcoA4 GLU 45 HG3 -0.12 -0.11 0.01 -0.04 2.34 2.08 1pcoA4 ASN 46 H -0.39 0.66 0.34 -0.55 8.53 8.60 1pcoA4 ASN 46 HA -0.21 -0.01 0.33 -0.75 4.76 4.12 1pcoA4 ASN 46 HB2 -0.07 0.17 0.11 -0.04 2.88 3.04 1pcoA4 ASN 46 HB3 -0.04 -0.03 0.23 -0.04 2.79 2.92 1pcoA4 ASN 46 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1pcoA4 ASN 46 HD22 -0.06 0.03 -0.18 -0.04 7.74 7.48 1pcoA4 SER 47 H -0.11 0.28 0.01 -0.55 8.46 8.10 1pcoA4 SER 47 HA -0.03 0.14 0.81 -0.75 4.49 4.66 1pcoA4 SER 47 HB2 -0.06 0.06 0.03 -0.04 3.95 3.94 1pcoA4 SER 47 HB3 -0.05 -0.00 0.01 -0.04 3.93 3.85 1pcoA4 GLU 48 H -0.01 0.16 0.09 -0.55 8.60 8.29 1pcoA4 GLU 48 HA 0.02 0.20 0.48 -0.75 4.29 4.24 1pcoA4 GLU 48 HB2 0.13 0.00 -0.05 -0.04 2.09 2.12 1pcoA4 GLU 48 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1pcoA4 GLU 48 HG2 0.02 -0.04 0.14 -0.04 2.34 2.41 1pcoA4 GLU 48 HG3 -0.00 0.03 0.13 -0.04 2.34 2.46 1pcoA4 CYS 49 H -0.03 0.37 0.45 -0.55 8.50 8.74 1pcoA4 CYS 49 HA -0.18 0.20 0.72 -0.75 4.58 4.57 1pcoA4 CYS 49 HB2 -0.10 0.02 -0.02 -0.04 2.97 2.82 1pcoA4 CYS 49 HB3 -0.05 -0.09 0.04 -0.04 2.97 2.82 1pcoA4 SER 50 H -0.22 0.80 0.25 -0.55 8.46 8.75 1pcoA4 SER 50 HA 0.25 0.01 0.77 -0.75 4.49 4.76 1pcoA4 SER 50 HB2 0.46 0.07 0.09 -0.04 3.95 4.52 1pcoA4 SER 50 HB3 -0.38 0.04 0.14 -0.04 3.93 3.69 1pcoA4 ALA 51 H 0.19 0.09 0.08 -0.55 8.40 8.22 1pcoA4 ALA 51 HA -0.02 0.15 0.44 -0.75 4.34 4.15 1pcoA4 ALA 51 HB3 0.12 0.00 0.03 -0.04 1.41 1.52 1pcoA4 PHE 52 H 0.26 -0.03 -0.24 -0.55 8.34 7.77 1pcoA4 PHE 52 HA 0.10 0.27 0.72 -0.75 4.62 4.96 1pcoA4 PHE 52 HB2 0.23 -0.05 0.03 -0.04 3.15 3.32 1pcoA4 PHE 52 HB3 0.31 -0.01 0.06 -0.04 3.06 3.38 1pcoA4 PHE 52 HD2 0.11 -0.03 -0.01 -0.04 7.28 7.31 1pcoA4 PHE 52 HE2 0.06 -0.00 0.03 -0.04 7.38 7.43 1pcoA4 PHE 52 HZ 0.05 -0.02 0.03 -0.04 7.32 7.35 1pcoA4 THR 53 H 0.06 0.09 0.15 -0.55 8.28 8.03 1pcoA4 THR 53 HA 0.06 -0.03 0.17 -0.75 4.39 3.83 1pcoA4 THR 53 HB -0.38 0.20 0.20 -0.04 4.32 4.30 1pcoA4 THR 53 HG23 -0.07 -0.11 -0.04 -0.04 1.22 0.95 1pcoA4 LEU 54 H -0.28 -0.07 -0.10 -0.55 8.37 7.37 1pcoA4 LEU 54 HA -0.07 0.13 -0.17 -0.75 4.35 3.49 1pcoA4 LEU 54 HB2 -0.12 0.15 0.47 -0.04 1.64 2.10 1pcoA4 LEU 54 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 1pcoA4 LEU 54 HG -0.13 -0.04 -0.02 -0.04 1.64 1.41 1pcoA4 LEU 54 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1pcoA4 LEU 54 HD23 -0.26 0.02 -0.25 -0.04 0.89 0.35 1pcoA4 TYR 55 H 0.06 0.14 0.16 -0.55 8.29 8.10 1pcoA4 TYR 55 HA -0.08 0.19 0.75 -0.75 4.56 4.67 1pcoA4 TYR 55 HB2 -0.05 -0.01 0.14 -0.04 3.06 3.10 1pcoA4 TYR 55 HB3 -0.05 -0.00 0.06 -0.04 2.98 2.94 1pcoA4 TYR 55 HD2 -0.03 -0.04 0.03 -0.04 7.15 7.08 1pcoA4 TYR 55 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1pcoA4 GLY 56 H -0.11 -0.07 -0.09 -0.55 8.43 7.60 1pcoA4 GLY 56 HA2 -0.10 0.07 0.75 -0.51 4.01 4.22 1pcoA4 GLY 56 HA3 -0.11 0.03 0.38 -0.51 4.01 3.81 1pcoA4 VAL 57 H -0.17 0.12 0.14 -0.55 8.24 7.79 1pcoA4 VAL 57 HA -0.25 0.09 0.32 -0.75 4.13 3.54 1pcoA4 VAL 57 HB -0.32 -0.04 0.06 -0.04 2.12 1.78 1pcoA4 VAL 57 HG13 -0.23 -0.01 -0.34 -0.04 0.97 0.35 1pcoA4 VAL 57 HG23 -0.24 -0.04 0.01 -0.04 0.95 0.64 1pcoA4 TYR 58 H -0.02 0.68 0.31 -0.55 8.29 8.71 1pcoA4 TYR 58 HA -0.44 0.17 0.68 -0.75 4.56 4.22 1pcoA4 TYR 58 HB2 -0.11 0.03 0.01 -0.04 3.06 2.95 1pcoA4 TYR 58 HB3 -0.19 -0.07 -0.17 -0.04 2.98 2.52 1pcoA4 TYR 58 HD2 -0.20 0.01 0.04 -0.04 7.15 6.95 1pcoA4 TYR 58 HE2 -0.17 0.02 -0.07 -0.04 6.85 6.58 1pcoA4 TYR 59 H -0.41 0.11 0.02 -0.55 8.29 7.45 1pcoA4 TYR 59 HA 0.13 0.23 0.33 -0.75 4.56 4.50 1pcoA4 TYR 59 HB2 0.17 -0.11 0.12 -0.04 3.06 3.20 1pcoA4 TYR 59 HB3 0.20 0.17 -0.02 -0.04 2.98 3.29 1pcoA4 TYR 59 HD2 0.28 0.06 -0.16 -0.04 7.15 7.30 1pcoA4 TYR 59 HE2 0.25 -0.04 -0.05 -0.04 6.85 6.97 1pcoA4 LYS 60 H -0.14 0.07 0.07 -0.55 8.42 7.86 1pcoA4 LYS 60 HA -0.12 0.18 0.73 -0.75 4.32 4.35 1pcoA4 LYS 60 HB2 -0.64 -0.16 0.19 -0.04 1.87 1.23 1pcoA4 LYS 60 HB3 -0.28 0.12 0.17 -0.04 1.79 1.75 1pcoA4 LYS 60 HG2 -0.16 0.07 0.04 -0.04 1.46 1.36 1pcoA4 LYS 60 HG3 -0.43 -0.03 -0.12 -0.04 1.46 0.84 1pcoA4 LYS 60 HD2 -0.73 -0.04 -0.01 -0.04 1.69 0.87 1pcoA4 LYS 60 HD3 -0.22 0.06 0.07 -0.04 1.68 1.55 1pcoA4 LYS 60 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1pcoA4 LYS 60 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 1pcoA4 CYS 61 H -0.10 0.19 -0.13 -0.55 8.50 7.92 1pcoA4 CYS 61 HA -0.35 0.04 0.23 -0.75 4.58 3.75 1pcoA4 CYS 61 HB2 -0.11 0.09 0.04 -0.04 2.97 2.94 1pcoA4 CYS 61 HB3 -0.19 0.09 -0.07 -0.04 2.97 2.76 1pcoA4 PRO 62 HA -0.21 -0.00 0.48 -0.51 4.44 4.20 1pcoA4 PRO 62 HB2 -0.23 0.06 0.09 -0.04 2.28 2.16 1pcoA4 PRO 62 HB3 -0.32 0.01 0.11 -0.04 2.02 1.78 1pcoA4 PRO 62 HG2 -0.41 0.08 0.02 -0.04 2.03 1.67 1pcoA4 PRO 62 HG3 -0.76 0.06 0.06 -0.04 2.03 1.35 1pcoA4 PRO 62 HD2 -0.82 0.09 0.18 -0.04 3.68 3.08 1pcoA4 PRO 62 HD3 -1.41 0.16 0.15 -0.04 3.65 2.51 1pcoA4 CYS 63 H -0.12 0.03 -0.01 -0.55 8.50 7.85 1pcoA4 CYS 63 HA -0.09 0.20 0.52 -0.75 4.58 4.45 1pcoA4 CYS 63 HB2 -0.08 0.06 -0.27 -0.04 2.97 2.65 1pcoA4 CYS 63 HB3 -0.07 -0.11 -0.12 -0.04 2.97 2.63 1pcoA4 GLU 64 H -0.06 0.11 0.07 -0.55 8.60 8.17 1pcoA4 GLU 64 HA -0.05 0.09 0.39 -0.75 4.29 3.96 1pcoA4 GLU 64 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.10 1pcoA4 GLU 64 HB3 -0.04 0.07 0.10 -0.04 1.99 2.07 1pcoA4 GLU 64 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1pcoA4 GLU 64 HG3 -0.03 0.02 -0.20 -0.04 2.34 2.09 1pcoA4 ARG 65 H -0.03 0.10 0.12 -0.55 8.46 8.10 1pcoA4 ARG 65 HA -0.03 0.05 0.41 -0.75 4.34 4.01 1pcoA4 ARG 65 HB2 -0.02 0.02 0.16 -0.04 1.90 2.01 1pcoA4 ARG 65 HB3 -0.02 -0.02 0.19 -0.04 1.80 1.91 1pcoA4 ARG 65 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1pcoA4 ARG 65 HG3 -0.02 0.02 -0.08 -0.04 1.67 1.55 1pcoA4 ARG 65 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.20 1pcoA4 ARG 65 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1pcoA4 GLY 66 H -0.03 0.17 0.16 -0.55 8.43 8.19 1pcoA4 GLY 66 HA2 -0.01 0.08 0.36 -0.51 4.01 3.92 1pcoA4 GLY 66 HA3 -0.01 0.12 0.61 -0.51 4.01 4.22 1pcoA4 LEU 67 H -0.03 0.51 -0.41 -0.55 8.37 7.90 1pcoA4 LEU 67 HA -0.01 0.01 0.72 -0.75 4.35 4.31 1pcoA4 LEU 67 HB2 -0.03 -0.01 -0.16 -0.04 1.64 1.40 1pcoA4 LEU 67 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.44 1pcoA4 LEU 67 HG -0.02 -0.02 -0.41 -0.04 1.64 1.15 1pcoA4 LEU 67 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1pcoA4 LEU 67 HD23 -0.07 0.02 -0.35 -0.04 0.89 0.45 1pcoA4 THR 68 H -0.00 0.51 0.29 -0.55 8.28 8.53 1pcoA4 THR 68 HA -0.04 0.17 0.61 -0.75 4.39 4.37 1pcoA4 THR 68 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1pcoA4 THR 68 HG23 0.03 0.01 -0.23 -0.04 1.22 0.98 1pcoA4 CYS 69 H -0.05 0.22 0.12 -0.55 8.50 8.24 1pcoA4 CYS 69 HA -0.03 0.10 0.57 -0.75 4.58 4.47 1pcoA4 CYS 69 HB2 -0.11 -0.04 0.07 -0.04 2.97 2.85 1pcoA4 CYS 69 HB3 -0.06 0.04 0.14 -0.04 2.97 3.06 1pcoA4 GLU 70 H 0.05 0.47 -0.08 -0.55 8.60 8.49 1pcoA4 GLU 70 HA 0.05 0.11 0.60 -0.75 4.29 4.29 1pcoA4 GLU 70 HB2 0.09 -0.03 0.04 -0.04 2.09 2.15 1pcoA4 GLU 70 HB3 0.12 0.15 0.27 -0.04 1.99 2.49 1pcoA4 GLU 70 HG2 0.04 -0.06 -0.15 -0.04 2.34 2.13 1pcoA4 GLU 70 HG3 0.03 0.03 -0.03 -0.04 2.34 2.32 1pcoA4 GLY 71 H 0.07 0.31 0.06 -0.55 8.43 8.32 1pcoA4 GLY 71 HA2 0.11 -0.03 0.27 -0.51 4.01 3.85 1pcoA4 GLY 71 HA3 0.12 0.12 0.31 -0.51 4.01 4.06 1pcoA4 ASP 72 H 0.08 0.45 0.28 -0.55 8.40 8.65 1pcoA4 ASP 72 HA 0.04 0.07 0.29 -0.75 4.63 4.28 1pcoA4 ASP 72 HB2 0.06 -0.04 0.26 -0.04 2.71 2.95 1pcoA4 ASP 72 HB3 0.04 0.05 0.05 -0.04 2.70 2.79 1pcoA4 LYS 73 H 0.07 0.16 -0.24 -0.55 8.42 7.86 1pcoA4 LYS 73 HA 0.02 0.13 0.70 -0.75 4.32 4.42 1pcoA4 LYS 73 HB2 0.03 -0.00 -0.06 -0.04 1.87 1.80 1pcoA4 LYS 73 HB3 0.02 0.01 -0.16 -0.04 1.79 1.61 1pcoA4 LYS 73 HG2 -0.01 -0.02 0.13 -0.04 1.46 1.52 1pcoA4 LYS 73 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1pcoA4 LYS 73 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1pcoA4 LYS 73 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 1pcoA4 LYS 73 HE2 -0.03 0.02 0.06 -0.04 2.99 3.00 1pcoA4 LYS 73 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1pcoA4 SER 74 H 0.10 -0.03 -0.44 -0.55 8.46 7.55 1pcoA4 SER 74 HA 0.08 0.14 0.56 -0.75 4.49 4.51 1pcoA4 SER 74 HB2 0.19 -0.09 0.12 -0.04 3.95 4.12 1pcoA4 SER 74 HB3 0.28 -0.05 0.14 -0.04 3.93 4.27 1pcoA4 LEU 75 H 0.00 0.33 -0.38 -0.55 8.37 7.78 1pcoA4 LEU 75 HA -0.07 0.06 0.53 -0.75 4.35 4.11 1pcoA4 LEU 75 HB2 0.05 0.15 -0.43 -0.04 1.64 1.37 1pcoA4 LEU 75 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 1pcoA4 LEU 75 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1pcoA4 LEU 75 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 1pcoA4 LEU 75 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.67 1pcoA4 VAL 76 H -0.01 0.21 -0.01 -0.55 8.24 7.89 1pcoA4 VAL 76 HA -0.03 0.07 0.58 -0.75 4.13 3.99 1pcoA4 VAL 76 HB -0.01 -0.00 0.11 -0.04 2.12 2.17 1pcoA4 VAL 76 HG13 -0.01 0.01 0.16 -0.04 0.97 1.09 1pcoA4 VAL 76 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1pcoA4 GLY 77 H -0.06 0.29 0.11 -0.55 8.43 8.24 1pcoA4 GLY 77 HA2 -0.05 0.15 0.67 -0.51 4.01 4.28 1pcoA4 GLY 77 HA3 -0.06 -0.04 0.14 -0.51 4.01 3.54 1pcoA4 SER 78 H -0.09 0.17 0.06 -0.55 8.46 8.05 1pcoA4 SER 78 HA -0.08 0.04 0.28 -0.75 4.49 3.97 1pcoA4 SER 78 HB2 -0.04 0.14 -0.16 -0.04 3.95 3.84 1pcoA4 SER 78 HB3 -0.04 0.01 0.18 -0.04 3.93 4.04 1pcoA4 ILE 79 H -0.06 -0.02 -0.49 -0.55 8.25 7.13 1pcoA4 ILE 79 HA -0.04 0.12 0.54 -0.75 4.18 4.05 1pcoA4 ILE 79 HB -0.04 0.17 -0.14 -0.04 1.89 1.84 1pcoA4 ILE 79 HG12 -0.04 0.01 0.03 -0.04 1.49 1.45 1pcoA4 ILE 79 HG13 -0.05 -0.08 0.01 -0.04 1.21 1.06 1pcoA4 ILE 79 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.83 1pcoA4 ILE 79 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 1pcoA4 THR 80 H -0.07 0.20 0.09 -0.55 8.28 7.95 1pcoA4 THR 80 HA -0.12 0.18 0.83 -0.75 4.39 4.52 1pcoA4 THR 80 HB -0.14 0.00 -0.09 -0.04 4.32 4.05 1pcoA4 THR 80 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.04 1pcoA4 ASN 81 H -0.20 0.20 -0.00 -0.55 8.53 7.98 1pcoA4 ASN 81 HA -0.06 0.06 0.41 -0.75 4.76 4.41 1pcoA4 ASN 81 HB2 0.05 0.02 -0.04 -0.04 2.88 2.87 1pcoA4 ASN 81 HB3 0.09 0.03 0.12 -0.04 2.79 2.98 1pcoA4 ASN 81 HD21 0.41 -0.05 -0.03 -0.04 7.03 7.30 1pcoA4 ASN 81 HD22 0.62 0.01 -0.01 -0.04 7.74 8.32 1pcoA4 THR 82 H -0.18 0.34 0.15 -0.55 8.28 8.05 1pcoA4 THR 82 HA -0.59 0.19 0.71 -0.75 4.39 3.95 1pcoA4 THR 82 HB -0.29 0.02 0.04 -0.04 4.32 4.05 1pcoA4 THR 82 HG23 -0.11 -0.01 -0.12 -0.04 1.22 0.94 1pcoA4 ASN 83 H -0.23 0.05 -0.01 -0.55 8.53 7.80 1pcoA4 ASN 83 HA -0.22 0.07 0.56 -0.75 4.76 4.41 1pcoA4 ASN 83 HB2 -0.08 -0.01 0.11 -0.04 2.88 2.86 1pcoA4 ASN 83 HB3 -0.05 0.03 0.01 -0.04 2.79 2.74 1pcoA4 ASN 83 HD21 -0.07 0.01 0.06 -0.04 7.03 6.99 1pcoA4 ASN 83 HD22 -0.07 0.02 0.08 -0.04 7.74 7.72 1pcoA4 PHE 84 H -0.07 0.17 0.10 -0.55 8.34 7.99 1pcoA4 PHE 84 HA 0.08 0.05 0.54 -0.75 4.62 4.54 1pcoA4 PHE 84 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.10 1pcoA4 PHE 84 HB3 0.05 0.15 -0.19 -0.04 3.06 3.02 1pcoA4 PHE 84 HD2 0.09 -0.07 -0.14 -0.04 7.28 7.12 1pcoA4 PHE 84 HE2 0.16 0.03 0.02 -0.04 7.38 7.55 1pcoA4 PHE 84 HZ 0.10 0.03 0.01 -0.04 7.32 7.42 1pcoA4 GLY 85 H 0.20 0.58 0.25 -0.55 8.43 8.91 1pcoA4 GLY 85 HA2 0.10 0.12 0.85 -0.51 4.01 4.58 1pcoA4 GLY 85 HA3 0.10 -0.04 0.53 -0.51 4.01 4.09 1pcoA4 ILE 86 H 0.10 0.16 0.25 -0.55 8.25 8.21 1pcoA4 ILE 86 HA 0.03 0.20 0.45 -0.75 4.18 4.10 1pcoA4 ILE 86 HB 0.20 -0.02 0.09 -0.04 1.89 2.11 1pcoA4 ILE 86 HG12 0.09 -0.07 -0.03 -0.04 1.49 1.43 1pcoA4 ILE 86 HG13 0.10 0.04 -0.05 -0.04 1.21 1.26 1pcoA4 ILE 86 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.71 1pcoA4 ILE 86 HD13 0.05 0.02 -0.26 -0.04 0.88 0.65 1pcoA4 CYS 87 H -0.06 0.61 0.37 -0.55 8.50 8.87 1pcoA4 CYS 87 HA -0.02 0.19 0.84 -0.75 4.58 4.84 1pcoA4 CYS 87 HB2 -0.10 0.14 0.24 -0.04 2.97 3.20 1pcoA4 CYS 87 HB3 -0.10 -0.10 -0.25 -0.04 2.97 2.47 1pcoA4 HIS 88 H 0.05 0.42 0.29 -0.55 8.41 8.62 1pcoA4 HIS 88 HA -0.01 0.06 0.77 -0.75 4.63 4.70 1pcoA4 HIS 88 HB2 -0.00 -0.00 -0.02 -0.04 3.26 3.20 1pcoA4 HIS 88 HB3 -0.01 0.06 0.01 -0.04 3.20 3.23 1pcoA4 HIS 88 HD2 0.00 0.11 -0.34 -0.04 6.97 6.70 1pcoA4 HIS 88 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1pcoA4 ASN 89 H 0.08 0.18 0.16 -0.55 8.53 8.40 1pcoA4 ASN 89 HA 0.01 0.06 0.76 -0.75 4.76 4.84 1pcoA4 ASN 89 HB2 -0.00 -0.04 0.03 -0.04 2.88 2.83 1pcoA4 ASN 89 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 1pcoA4 ASN 89 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.91 1pcoA4 ASN 89 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 1pcoA4 VAL 90 H 0.01 0.32 0.28 -0.55 8.24 8.29 1pcoA4 VAL 90 HA 0.01 0.13 0.77 -0.75 4.13 4.29 1pcoA4 VAL 90 HB 0.02 0.02 -0.40 -0.04 2.12 1.73 1pcoA4 VAL 90 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1pcoA4 VAL 90 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1pcoA4 GLY 91 H 0.00 0.31 0.22 -0.55 8.43 8.41 1pcoA4 GLY 91 HA2 0.00 0.19 0.76 -0.51 4.01 4.45 1pcoA4 GLY 91 HA3 -0.00 -0.00 0.42 -0.51 4.01 3.91 1pcoA4 ARG 92 H -0.00 0.29 -0.19 -0.55 8.46 8.01 1pcoA4 ARG 92 HA -0.01 0.12 0.67 -0.75 4.34 4.36 1pcoA4 ARG 92 HB2 -0.00 -0.05 -0.11 -0.04 1.90 1.69 1pcoA4 ARG 92 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 1pcoA4 ARG 92 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1pcoA4 ARG 92 HG3 -0.00 0.01 -0.14 -0.04 1.67 1.49 1pcoA4 ARG 92 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1pcoA4 ARG 92 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1pcoA4 SER 93 H -0.01 0.22 0.06 -0.55 8.46 8.19 1pcoA4 SER 93 HA -0.00 0.04 0.17 -0.75 4.49 3.95 1pcoA4 SER 93 HB2 -0.00 -0.03 -0.16 -0.04 3.95 3.71 1pcoA4 SER 93 HB3 -0.00 0.16 -0.03 -0.04 3.93 4.01