============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 5 1.000 24.737 1.782 63.889 -99.200 -91.000 HIS 6 0.900 19.668 4.549 57.129 -99.200 -91.000 TYR 21 0.840 16.345 -0.037 65.742 -99.200 -91.000 PHE 23 1.000 14.744 10.979 67.294 -99.200 -91.000 TYR 24 0.840 13.188 0.941 71.107 -99.200 -91.000 HIS 27 0.900 20.753 4.106 78.133 -99.200 -91.000 HIS 47 0.900 26.517 1.674 68.402 -99.200 -91.000 TYR 51 0.840 29.665 4.749 67.803 -99.200 -91.000 PHE 63 1.000 29.417 13.276 61.631 -99.200 -91.000 TYR 66 0.840 31.946 1.227 59.426 -99.200 -91.000 PHE 68 1.000 28.593 -2.698 55.852 -99.200 -91.000 PHE 98 1.000 19.851 -1.342 67.243 -99.200 -91.000 TYR 105 0.840 11.421 -1.077 67.245 -99.200 -91.000 TYR 109 0.840 9.478 1.261 76.074 -99.200 -91.000 TYR 111 0.840 9.586 8.971 66.702 -99.200 -91.000 TYR 112 0.840 10.312 6.201 77.505 -99.200 -91.000 HIS 116 0.900 8.957 12.360 80.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1poeA1 ASN 1 HA -0.09 0.11 0.04 -0.75 4.76 4.07 1poeA1 ASN 1 HB2 -0.07 0.24 0.06 -0.04 2.88 3.06 1poeA1 ASN 1 HB3 -0.05 -0.05 -0.60 -0.04 2.79 2.05 1poeA1 ASN 1 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1poeA1 ASN 1 HD22 0.02 0.05 -0.15 -0.04 7.74 7.61 1poeA1 LEU 2 H -0.12 0.49 0.23 -0.55 8.37 8.42 1poeA1 LEU 2 HA 0.20 0.07 0.33 -0.75 4.35 4.19 1poeA1 LEU 2 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.73 1poeA1 LEU 2 HB3 0.07 -0.00 0.05 -0.04 1.64 1.72 1poeA1 LEU 2 HG -0.20 0.07 0.25 -0.04 1.64 1.72 1poeA1 LEU 2 HD13 -0.26 0.00 0.05 -0.04 0.93 0.68 1poeA1 LEU 2 HD23 0.09 0.00 0.02 -0.04 0.89 0.97 1poeA1 VAL 3 H 0.04 0.13 -0.20 -0.55 8.24 7.66 1poeA1 VAL 3 HA 0.08 0.08 0.51 -0.75 4.13 4.04 1poeA1 VAL 3 HB 0.01 0.03 0.08 -0.04 2.12 2.20 1poeA1 VAL 3 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 1poeA1 VAL 3 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1poeA1 ASN 4 H 0.01 0.18 -0.23 -0.55 8.53 7.94 1poeA1 ASN 4 HA 0.17 0.03 0.43 -0.75 4.76 4.65 1poeA1 ASN 4 HB2 -0.31 0.35 0.14 -0.04 2.88 3.01 1poeA1 ASN 4 HB3 -0.21 -0.05 -0.01 -0.04 2.79 2.48 1poeA1 ASN 4 HD21 -0.10 -0.03 0.07 -0.04 7.03 6.92 1poeA1 ASN 4 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.69 1poeA1 PHE 5 H 0.25 0.71 -0.08 -0.55 8.34 8.67 1poeA1 PHE 5 HA 0.07 0.02 0.35 -0.75 4.62 4.30 1poeA1 PHE 5 HB2 0.15 0.12 -0.01 -0.04 3.15 3.38 1poeA1 PHE 5 HB3 0.10 0.05 0.03 -0.04 3.06 3.19 1poeA1 PHE 5 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 1poeA1 PHE 5 HE2 -0.19 0.05 -0.02 -0.04 7.38 7.18 1poeA1 PHE 5 HZ -0.66 0.01 -0.09 -0.04 7.32 6.54 1poeA1 HIS 6 H 0.23 0.45 -0.33 -0.55 8.41 8.22 1poeA1 HIS 6 HA -0.12 -0.05 0.41 -0.75 4.63 4.12 1poeA1 HIS 6 HB2 0.03 0.19 0.20 -0.04 3.26 3.63 1poeA1 HIS 6 HB3 0.04 0.14 0.16 -0.04 3.20 3.49 1poeA1 HIS 6 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 1poeA1 HIS 6 HE1 0.01 0.06 0.00 -0.04 7.75 7.78 1poeA1 ARG 7 H 0.21 0.52 -0.20 -0.55 8.46 8.43 1poeA1 ARG 7 HA 0.15 0.00 0.38 -0.75 4.34 4.12 1poeA1 ARG 7 HB2 0.30 0.21 0.23 -0.04 1.90 2.60 1poeA1 ARG 7 HB3 0.39 -0.01 -0.06 -0.04 1.80 2.07 1poeA1 ARG 7 HG2 0.14 -0.05 0.05 -0.04 1.67 1.77 1poeA1 ARG 7 HG3 0.14 0.05 0.06 -0.04 1.67 1.88 1poeA1 ARG 7 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 1poeA1 ARG 7 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 1poeA1 MET 8 H 0.14 0.45 -0.24 -0.55 8.47 8.27 1poeA1 MET 8 HA 0.03 0.03 0.30 -0.75 4.52 4.13 1poeA1 MET 8 HB2 0.08 0.12 0.16 -0.04 2.15 2.47 1poeA1 MET 8 HB3 -0.04 -0.03 -0.09 -0.04 2.03 1.83 1poeA1 MET 8 HG2 -0.84 -0.04 -0.05 -0.04 2.63 1.66 1poeA1 MET 8 HG3 -0.47 0.12 -0.07 -0.04 2.56 2.10 1poeA1 MET 8 HE3 -0.45 -0.01 -0.11 -0.04 2.10 1.50 1poeA1 ILE 9 H -0.15 0.51 -0.18 -0.55 8.25 7.88 1poeA1 ILE 9 HA -0.08 0.04 0.41 -0.75 4.18 3.80 1poeA1 ILE 9 HB -0.30 0.10 0.17 -0.04 1.89 1.82 1poeA1 ILE 9 HG12 -0.29 -0.04 0.00 -0.04 1.49 1.12 1poeA1 ILE 9 HG13 -0.64 0.21 0.10 -0.04 1.21 0.84 1poeA1 ILE 9 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1poeA1 ILE 9 HD13 -0.92 -0.03 -0.09 -0.04 0.88 -0.21 1poeA1 LYS 10 H -0.12 0.48 -0.12 -0.55 8.42 8.10 1poeA1 LYS 10 HA -0.07 0.14 0.36 -0.75 4.32 3.99 1poeA1 LYS 10 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.81 1poeA1 LYS 10 HB3 0.01 0.13 0.12 -0.04 1.79 2.01 1poeA1 LYS 10 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 1poeA1 LYS 10 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 1poeA1 LYS 10 HD2 -0.03 0.09 -0.31 -0.04 1.69 1.40 1poeA1 LYS 10 HD3 -0.04 -0.05 -0.22 -0.04 1.68 1.34 1poeA1 LYS 10 HE2 0.04 -0.09 -0.08 -0.04 2.99 2.82 1poeA1 LYS 10 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1poeA1 LEU 11 H 0.02 0.40 -0.33 -0.55 8.37 7.91 1poeA1 LEU 11 HA 0.03 0.01 0.35 -0.75 4.35 3.99 1poeA1 LEU 11 HB2 0.09 0.15 0.19 -0.04 1.64 2.02 1poeA1 LEU 11 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 1poeA1 LEU 11 HG 0.11 -0.03 -0.01 -0.04 1.64 1.67 1poeA1 LEU 11 HD13 0.21 -0.02 -0.12 -0.04 0.93 0.95 1poeA1 LEU 11 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1poeA1 THR 12 H 0.00 0.44 0.01 -0.55 8.28 8.18 1poeA1 THR 12 HA 0.01 0.05 0.47 -0.75 4.39 4.16 1poeA1 THR 12 HB -0.01 -0.06 0.07 -0.04 4.32 4.27 1poeA1 THR 12 HG23 -0.01 0.11 0.03 -0.04 1.22 1.30 1poeA1 THR 13 H -0.01 0.35 -0.21 -0.55 8.28 7.86 1poeA1 THR 13 HA 0.00 0.17 0.88 -0.75 4.39 4.69 1poeA1 THR 13 HB 0.01 0.21 0.14 -0.04 4.32 4.64 1poeA1 THR 13 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 1poeA1 GLY 14 H -0.03 0.30 0.06 -0.55 8.43 8.21 1poeA1 GLY 14 HA2 -0.02 0.20 0.42 -0.51 4.01 4.10 1poeA1 GLY 14 HA3 -0.03 0.05 0.53 -0.51 4.01 4.05 1poeA1 LYS 15 H -0.06 0.04 -0.56 -0.55 8.42 7.28 1poeA1 LYS 15 HA -0.10 0.14 0.59 -0.75 4.32 4.19 1poeA1 LYS 15 HB2 -0.11 -0.03 -0.22 -0.04 1.87 1.46 1poeA1 LYS 15 HB3 -0.25 -0.06 -0.10 -0.04 1.79 1.35 1poeA1 LYS 15 HG2 -0.22 0.03 -0.11 -0.04 1.46 1.12 1poeA1 LYS 15 HG3 -0.17 0.14 -0.16 -0.04 1.46 1.23 1poeA1 LYS 15 HD2 -0.59 0.01 -0.08 -0.04 1.69 0.98 1poeA1 LYS 15 HD3 -0.72 -0.06 -0.07 -0.04 1.68 0.79 1poeA1 LYS 15 HE2 -0.99 -0.04 -0.03 -0.04 2.99 1.89 1poeA1 LYS 15 HE3 -0.38 0.01 -0.03 -0.04 2.99 2.55 1poeA1 GLU 16 H -0.09 0.18 0.10 -0.55 8.60 8.25 1poeA1 GLU 16 HA -0.11 0.12 0.63 -0.75 4.29 4.18 1poeA1 GLU 16 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 1poeA1 GLU 16 HB3 0.00 -0.06 0.20 -0.04 1.99 2.10 1poeA1 GLU 16 HG2 0.22 0.06 0.05 -0.04 2.34 2.63 1poeA1 GLU 16 HG3 0.10 0.08 0.03 -0.04 2.34 2.50 1poeA1 ALA 17 H -0.42 0.31 0.11 -0.55 8.40 7.85 1poeA1 ALA 17 HA 0.04 0.08 0.11 -0.75 4.34 3.81 1poeA1 ALA 17 HB3 -0.26 0.04 0.02 -0.04 1.41 1.16 1poeA1 ALA 18 H 0.15 0.09 -0.23 -0.55 8.40 7.86 1poeA1 ALA 18 HA 0.05 0.10 0.27 -0.75 4.34 4.02 1poeA1 ALA 18 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 1poeA1 LEU 19 H 0.05 0.15 -0.23 -0.55 8.37 7.79 1poeA1 LEU 19 HA 0.22 0.26 0.86 -0.75 4.35 4.94 1poeA1 LEU 19 HB2 0.08 -0.04 0.08 -0.04 1.64 1.72 1poeA1 LEU 19 HB3 0.13 0.05 -0.09 -0.04 1.64 1.69 1poeA1 LEU 19 HG 0.25 0.03 -0.03 -0.04 1.64 1.85 1poeA1 LEU 19 HD13 0.39 0.03 -0.15 -0.04 0.93 1.16 1poeA1 LEU 19 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1poeA1 SER 20 H -0.09 0.31 0.08 -0.55 8.46 8.22 1poeA1 SER 20 HA -0.13 0.09 0.36 -0.75 4.49 4.06 1poeA1 SER 20 HB2 -0.60 -0.00 -0.17 -0.04 3.95 3.14 1poeA1 SER 20 HB3 -0.61 0.01 0.03 -0.04 3.93 3.32 1poeA1 TYR 21 H -0.06 0.07 -0.44 -0.55 8.29 7.30 1poeA1 TYR 21 HA -0.05 0.15 0.83 -0.75 4.56 4.73 1poeA1 TYR 21 HB2 -0.25 0.12 -0.04 -0.04 3.06 2.86 1poeA1 TYR 21 HB3 -0.28 -0.03 -0.02 -0.04 2.98 2.62 1poeA1 TYR 21 HD2 -0.51 -0.07 -0.08 -0.04 7.15 6.46 1poeA1 TYR 21 HE2 -0.45 -0.04 -0.11 -0.04 6.85 6.22 1poeA1 GLY 22 H -0.06 -0.02 -0.28 -0.55 8.43 7.53 1poeA1 GLY 22 HA2 -0.20 -0.06 0.25 -0.51 4.01 3.49 1poeA1 GLY 22 HA3 -0.48 0.25 0.34 -0.51 4.01 3.60 1poeA1 PHE 23 H 0.04 -0.09 -0.57 -0.55 8.34 7.16 1poeA1 PHE 23 HA 0.08 0.28 0.68 -0.75 4.62 4.90 1poeA1 PHE 23 HB2 -0.02 0.14 0.03 -0.04 3.15 3.25 1poeA1 PHE 23 HB3 0.09 0.01 0.05 -0.04 3.06 3.17 1poeA1 PHE 23 HD2 0.02 0.06 -0.03 -0.04 7.28 7.29 1poeA1 PHE 23 HE2 0.16 -0.06 0.00 -0.04 7.38 7.44 1poeA1 PHE 23 HZ 0.12 -0.08 -0.01 -0.04 7.32 7.31 1poeA1 TYR 24 H 0.20 -0.08 -0.26 -0.55 8.29 7.61 1poeA1 TYR 24 HA 0.04 0.20 0.32 -0.75 4.56 4.36 1poeA1 TYR 24 HB2 0.01 0.05 0.11 -0.04 3.06 3.18 1poeA1 TYR 24 HB3 0.09 -0.07 0.07 -0.04 2.98 3.02 1poeA1 TYR 24 HD2 -0.15 0.03 -0.20 -0.04 7.15 6.79 1poeA1 TYR 24 HE2 -0.69 -0.11 -0.08 -0.04 6.85 5.94 1poeA1 GLY 25 H -0.27 0.44 0.27 -0.55 8.43 8.32 1poeA1 GLY 25 HA2 0.03 -0.02 0.37 -0.51 4.01 3.89 1poeA1 GLY 25 HA3 -0.00 -0.26 0.41 -0.51 4.01 3.65 1poeA1 CYS 26 H 0.04 -0.12 0.22 -0.55 8.50 8.10 1poeA1 CYS 26 HA -0.13 0.24 0.70 -0.75 4.58 4.65 1poeA1 CYS 26 HB2 -0.22 -0.12 -0.05 -0.04 2.97 2.55 1poeA1 CYS 26 HB3 -0.42 0.37 0.09 -0.04 2.97 2.96 1poeA1 HIS 27 H 0.13 -0.09 0.10 -0.55 8.41 8.00 1poeA1 HIS 27 HA 0.06 0.22 1.03 -0.75 4.63 5.19 1poeA1 HIS 27 HB2 0.08 -0.03 -0.02 -0.04 3.26 3.26 1poeA1 HIS 27 HB3 0.05 0.06 -0.08 -0.04 3.20 3.18 1poeA1 HIS 27 HD2 0.04 -0.24 -0.14 -0.04 6.97 6.59 1poeA1 HIS 27 HE1 0.02 -0.06 -0.33 -0.04 7.75 7.34 1poeA1 CYS 28 H 0.21 0.08 0.06 -0.55 8.50 8.30 1poeA1 CYS 28 HA 0.18 -0.06 0.56 -0.75 4.58 4.50 1poeA1 CYS 28 HB2 0.26 0.10 0.15 -0.04 2.97 3.44 1poeA1 CYS 28 HB3 0.19 0.14 0.10 -0.04 2.97 3.36 1poeA1 GLY 29 H 0.11 0.06 0.20 -0.55 8.43 8.25 1poeA1 GLY 29 HA2 -0.02 -0.11 0.28 -0.51 4.01 3.65 1poeA1 GLY 29 HA3 -0.02 0.34 0.62 -0.51 4.01 4.44 1poeA1 VAL 30 H 0.02 0.13 0.10 -0.55 8.24 7.94 1poeA1 VAL 30 HA 0.07 -0.02 0.51 -0.75 4.13 3.94 1poeA1 VAL 30 HB 0.07 0.03 0.19 -0.04 2.12 2.38 1poeA1 VAL 30 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1poeA1 VAL 30 HG23 0.06 -0.01 0.08 -0.04 0.95 1.04 1poeA1 GLY 31 H 0.07 0.12 0.28 -0.55 8.43 8.36 1poeA1 GLY 31 HA2 0.06 -0.05 0.32 -0.51 4.01 3.83 1poeA1 GLY 31 HA3 0.05 0.08 0.70 -0.51 4.01 4.33 1poeA1 GLY 32 H 0.04 0.09 0.09 -0.55 8.43 8.09 1poeA1 GLY 32 HA2 -0.07 0.40 0.51 -0.51 4.01 4.34 1poeA1 GLY 32 HA3 0.18 0.03 0.63 -0.51 4.01 4.34 1poeA1 ARG 33 H -0.36 0.62 0.23 -0.55 8.46 8.39 1poeA1 ARG 33 HA 0.04 0.02 0.60 -0.75 4.34 4.25 1poeA1 ARG 33 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.82 1poeA1 ARG 33 HB3 -0.01 0.04 -0.17 -0.04 1.80 1.62 1poeA1 ARG 33 HG2 -0.05 0.04 -0.05 -0.04 1.67 1.56 1poeA1 ARG 33 HG3 -0.10 -0.03 -0.08 -0.04 1.67 1.41 1poeA1 ARG 33 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 1poeA1 ARG 33 HD3 -0.04 -0.05 -0.15 -0.04 3.22 2.94 1poeA1 GLY 34 H 0.05 0.01 -0.06 -0.55 8.43 7.88 1poeA1 GLY 34 HA2 0.04 0.09 -0.50 -0.51 4.01 3.13 1poeA1 GLY 34 HA3 -0.00 0.08 -0.11 -0.51 4.01 3.47 1poeA1 SER 35 H 0.05 0.32 -0.08 -0.55 8.46 8.20 1poeA1 SER 35 HA 0.10 0.11 0.35 -0.75 4.49 4.30 1poeA1 SER 35 HB2 0.04 -0.13 0.17 -0.04 3.95 3.99 1poeA1 SER 35 HB3 0.04 0.03 0.14 -0.04 3.93 4.09 1poeA1 PRO 36 HA 0.24 -0.02 0.40 -0.51 4.44 4.55 1poeA1 PRO 36 HB2 0.06 0.00 -0.10 -0.04 2.28 2.20 1poeA1 PRO 36 HB3 0.10 -0.00 -0.12 -0.04 2.02 1.95 1poeA1 PRO 36 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1poeA1 PRO 36 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1poeA1 PRO 36 HD2 0.05 0.07 0.19 -0.04 3.68 3.95 1poeA1 PRO 36 HD3 0.08 0.24 0.20 -0.04 3.65 4.13 1poeA1 LYS 37 H 0.02 -0.05 0.21 -0.55 8.42 8.04 1poeA1 LYS 37 HA -0.16 0.24 0.58 -0.75 4.32 4.22 1poeA1 LYS 37 HB2 -0.46 -0.14 0.14 -0.04 1.87 1.38 1poeA1 LYS 37 HB3 -1.36 0.03 0.08 -0.04 1.79 0.50 1poeA1 LYS 37 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.41 1poeA1 LYS 37 HG3 -0.25 -0.03 0.05 -0.04 1.46 1.20 1poeA1 LYS 37 HD2 -0.01 0.13 -0.07 -0.04 1.69 1.70 1poeA1 LYS 37 HD3 0.66 0.05 -0.04 -0.04 1.68 2.30 1poeA1 LYS 37 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.86 1poeA1 LYS 37 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1poeA1 ASP 38 H 0.03 0.03 0.10 -0.55 8.40 8.01 1poeA1 ASP 38 HA 0.04 0.23 0.34 -0.75 4.63 4.50 1poeA1 ASP 38 HB2 0.12 -0.13 0.24 -0.04 2.71 2.90 1poeA1 ASP 38 HB3 0.12 0.30 0.10 -0.04 2.70 3.18 1poeA1 ALA 39 H 0.08 0.27 0.15 -0.55 8.40 8.35 1poeA1 ALA 39 HA 0.05 0.12 0.37 -0.75 4.34 4.13 1poeA1 ALA 39 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 1poeA1 THR 40 H 0.11 0.12 -0.11 -0.55 8.28 7.85 1poeA1 THR 40 HA 0.15 0.17 0.39 -0.75 4.39 4.34 1poeA1 THR 40 HB -0.07 -0.09 0.03 -0.04 4.32 4.15 1poeA1 THR 40 HG23 -0.38 0.02 -0.12 -0.04 1.22 0.70 1poeA1 ASP 41 H 0.18 0.05 -0.36 -0.55 8.40 7.72 1poeA1 ASP 41 HA 0.26 0.16 0.42 -0.75 4.63 4.72 1poeA1 ASP 41 HB2 0.20 -0.05 0.14 -0.04 2.71 2.96 1poeA1 ASP 41 HB3 0.14 0.10 0.10 -0.04 2.70 3.00 1poeA1 ARG 42 H 0.08 0.28 -0.33 -0.55 8.46 7.94 1poeA1 ARG 42 HA -0.02 0.06 0.45 -0.75 4.34 4.08 1poeA1 ARG 42 HB2 0.03 0.21 0.19 -0.04 1.90 2.29 1poeA1 ARG 42 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.75 1poeA1 ARG 42 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1poeA1 ARG 42 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 1poeA1 ARG 42 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 1poeA1 ARG 42 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1poeA1 CYS 43 H 0.06 0.29 -0.36 -0.55 8.50 7.94 1poeA1 CYS 43 HA -0.08 0.06 0.36 -0.75 4.58 4.17 1poeA1 CYS 43 HB2 0.10 0.28 0.11 -0.04 2.97 3.43 1poeA1 CYS 43 HB3 -0.40 -0.01 0.04 -0.04 2.97 2.55 1poeA1 CYS 44 H 0.08 0.24 -0.48 -0.55 8.50 7.79 1poeA1 CYS 44 HA 0.04 0.05 0.45 -0.75 4.58 4.36 1poeA1 CYS 44 HB2 0.18 0.08 -0.12 -0.04 2.97 3.07 1poeA1 CYS 44 HB3 0.16 0.15 -0.13 -0.04 2.97 3.10 1poeA1 VAL 45 H -0.06 0.27 -0.19 -0.55 8.24 7.71 1poeA1 VAL 45 HA -0.13 0.14 0.49 -0.75 4.13 3.88 1poeA1 VAL 45 HB -0.39 0.05 0.04 -0.04 2.12 1.78 1poeA1 VAL 45 HG13 -0.26 0.05 0.13 -0.04 0.97 0.85 1poeA1 VAL 45 HG23 -0.11 -0.01 -0.21 -0.04 0.95 0.58 1poeA1 THR 46 H -0.06 0.40 -0.18 -0.55 8.28 7.88 1poeA1 THR 46 HA -0.06 0.07 0.39 -0.75 4.39 4.04 1poeA1 THR 46 HB -0.06 0.17 0.10 -0.04 4.32 4.49 1poeA1 THR 46 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 1poeA1 HIS 47 H -0.01 0.41 -0.17 -0.55 8.41 8.10 1poeA1 HIS 47 HA -0.21 0.03 0.38 -0.75 4.63 4.08 1poeA1 HIS 47 HB2 -0.23 0.19 0.17 -0.04 3.26 3.35 1poeA1 HIS 47 HB3 -0.20 0.07 0.13 -0.04 3.20 3.16 1poeA1 HIS 47 HD2 -0.36 0.23 -0.11 -0.04 6.97 6.69 1poeA1 HIS 47 HE1 -0.94 -0.03 -0.09 -0.04 7.75 6.65 1poeA1 ASP 48 H -0.05 0.68 -0.33 -0.55 8.40 8.15 1poeA1 ASP 48 HA -0.17 -0.03 0.40 -0.75 4.63 4.08 1poeA1 ASP 48 HB2 -0.03 0.13 0.22 -0.04 2.71 2.99 1poeA1 ASP 48 HB3 -0.00 -0.09 -0.02 -0.04 2.70 2.54 1poeA1 CYS 49 H -0.06 0.49 -0.35 -0.55 8.50 8.03 1poeA1 CYS 49 HA -0.02 -0.02 0.43 -0.75 4.58 4.21 1poeA1 CYS 49 HB2 -0.05 0.19 0.24 -0.04 2.97 3.31 1poeA1 CYS 49 HB3 -0.03 -0.06 0.01 -0.04 2.97 2.84 1poeA1 CYS 50 H -0.08 0.56 -0.16 -0.55 8.50 8.27 1poeA1 CYS 50 HA -0.03 -0.00 0.41 -0.75 4.58 4.20 1poeA1 CYS 50 HB2 -0.10 0.14 0.20 -0.04 2.97 3.16 1poeA1 CYS 50 HB3 -0.09 0.05 0.05 -0.04 2.97 2.94 1poeA1 TYR 51 H -0.03 0.56 -0.19 -0.55 8.29 8.08 1poeA1 TYR 51 HA -0.16 -0.01 0.40 -0.75 4.56 4.04 1poeA1 TYR 51 HB2 -0.21 0.19 0.18 -0.04 3.06 3.18 1poeA1 TYR 51 HB3 -0.13 -0.07 -0.03 -0.04 2.98 2.72 1poeA1 TYR 51 HD2 -0.24 -0.02 -0.05 -0.04 7.15 6.79 1poeA1 TYR 51 HE2 -0.21 -0.02 -0.08 -0.04 6.85 6.50 1poeA1 LYS 52 H 0.03 0.44 -0.33 -0.55 8.42 8.00 1poeA1 LYS 52 HA 0.02 -0.00 0.38 -0.75 4.32 3.96 1poeA1 LYS 52 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1poeA1 LYS 52 HB3 -0.00 0.23 0.21 -0.04 1.79 2.19 1poeA1 LYS 52 HG2 -0.00 -0.03 -0.45 -0.04 1.46 0.93 1poeA1 LYS 52 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 1poeA1 LYS 52 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1poeA1 LYS 52 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1poeA1 LYS 52 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1poeA1 LYS 52 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.83 1poeA1 ARG 53 H -0.01 0.46 -0.12 -0.55 8.46 8.23 1poeA1 ARG 53 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1poeA1 ARG 53 HB2 -0.02 -0.04 0.00 -0.04 1.90 1.80 1poeA1 ARG 53 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.81 1poeA1 ARG 53 HG2 -0.02 0.20 0.20 -0.04 1.67 2.01 1poeA1 ARG 53 HG3 -0.03 0.06 0.07 -0.04 1.67 1.73 1poeA1 ARG 53 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1poeA1 ARG 53 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.15 1poeA1 LEU 54 H -0.04 0.32 -0.34 -0.55 8.37 7.77 1poeA1 LEU 54 HA -0.05 0.02 0.50 -0.75 4.35 4.07 1poeA1 LEU 54 HB2 -0.14 0.10 0.13 -0.04 1.64 1.69 1poeA1 LEU 54 HB3 -0.12 0.03 -0.04 -0.04 1.64 1.47 1poeA1 LEU 54 HG -0.06 0.06 0.02 -0.04 1.64 1.62 1poeA1 LEU 54 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 1poeA1 LEU 54 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 1poeA1 GLU 55 H -0.05 0.56 -0.08 -0.55 8.60 8.48 1poeA1 GLU 55 HA -0.05 0.15 0.43 -0.75 4.29 4.07 1poeA1 GLU 55 HB2 -0.02 0.21 0.22 -0.04 2.09 2.46 1poeA1 GLU 55 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 1poeA1 GLU 55 HG2 -0.04 -0.12 0.06 -0.04 2.34 2.19 1poeA1 GLU 55 HG3 -0.08 0.17 0.10 -0.04 2.34 2.49 1poeA1 LYS 56 H -0.02 0.36 -0.39 -0.55 8.42 7.82 1poeA1 LYS 56 HA -0.01 0.05 0.44 -0.75 4.32 4.05 1poeA1 LYS 56 HB2 -0.01 0.10 0.12 -0.04 1.87 2.05 1poeA1 LYS 56 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1poeA1 LYS 56 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1poeA1 LYS 56 HG3 -0.00 0.05 0.00 -0.04 1.46 1.47 1poeA1 LYS 56 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1poeA1 LYS 56 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1poeA1 LYS 56 HE2 -0.00 0.02 0.07 -0.04 2.99 3.03 1poeA1 LYS 56 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1poeA1 ARG 57 H -0.02 0.32 -0.52 -0.55 8.46 7.69 1poeA1 ARG 57 HA -0.01 0.07 0.61 -0.75 4.34 4.26 1poeA1 ARG 57 HB2 -0.03 0.28 0.23 -0.04 1.90 2.34 1poeA1 ARG 57 HB3 -0.02 -0.11 0.00 -0.04 1.80 1.63 1poeA1 ARG 57 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 1poeA1 ARG 57 HG3 -0.02 0.21 0.06 -0.04 1.67 1.89 1poeA1 ARG 57 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1poeA1 ARG 57 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1poeA1 GLY 58 H -0.02 0.22 -0.28 -0.55 8.43 7.81 1poeA1 GLY 58 HA2 -0.01 0.08 0.24 -0.51 4.01 3.82 1poeA1 GLY 58 HA3 -0.01 0.09 0.64 -0.51 4.01 4.22 1poeA1 CYS 59 H -0.03 0.33 0.14 -0.55 8.50 8.39 1poeA1 CYS 59 HA -0.02 0.05 0.79 -0.75 4.58 4.65 1poeA1 CYS 59 HB2 -0.04 0.03 0.00 -0.04 2.97 2.92 1poeA1 CYS 59 HB3 -0.02 -0.04 -0.06 -0.04 2.97 2.81 1poeA1 GLY 60 H -0.01 0.09 0.10 -0.55 8.43 8.05 1poeA1 GLY 60 HA2 -0.02 0.06 0.36 -0.51 4.01 3.90 1poeA1 GLY 60 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 1poeA1 THR 61 H -0.12 -0.13 0.15 -0.55 8.28 7.63 1poeA1 THR 61 HA -0.34 0.26 0.75 -0.75 4.39 4.31 1poeA1 THR 61 HB -1.52 0.04 0.01 -0.04 4.32 2.81 1poeA1 THR 61 HG23 -0.46 0.07 -0.11 -0.04 1.22 0.68 1poeA1 LYS 62 H -0.21 0.11 0.20 -0.55 8.42 7.96 1poeA1 LYS 62 HA -0.22 0.16 0.49 -0.75 4.32 3.99 1poeA1 LYS 62 HB2 -0.35 -0.02 0.15 -0.04 1.87 1.60 1poeA1 LYS 62 HB3 -1.08 0.02 0.04 -0.04 1.79 0.73 1poeA1 LYS 62 HG2 -0.08 0.02 0.04 -0.04 1.46 1.41 1poeA1 LYS 62 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 1poeA1 LYS 62 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1poeA1 LYS 62 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1poeA1 LYS 62 HE2 0.14 0.03 -0.00 -0.04 2.99 3.11 1poeA1 LYS 62 HE3 0.13 -0.00 0.01 -0.04 2.99 3.10 1poeA1 PHE 63 H -0.06 -0.06 -0.10 -0.55 8.34 7.57 1poeA1 PHE 63 HA 0.00 0.19 0.83 -0.75 4.62 4.89 1poeA1 PHE 63 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 1poeA1 PHE 63 HB3 -0.00 0.05 0.18 -0.04 3.06 3.25 1poeA1 PHE 63 HD2 0.01 -0.00 0.00 -0.04 7.28 7.25 1poeA1 PHE 63 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1poeA1 PHE 63 HZ 0.04 0.04 -0.02 -0.04 7.32 7.34 1poeA1 LEU 64 H -0.03 0.26 -0.47 -0.55 8.37 7.58 1poeA1 LEU 64 HA 0.04 0.12 0.79 -0.75 4.35 4.55 1poeA1 LEU 64 HB2 0.01 -0.17 -0.15 -0.04 1.64 1.28 1poeA1 LEU 64 HB3 -0.02 0.10 -0.30 -0.04 1.64 1.38 1poeA1 LEU 64 HG 0.07 0.16 -0.35 -0.04 1.64 1.48 1poeA1 LEU 64 HD13 0.03 -0.04 0.04 -0.04 0.93 0.92 1poeA1 LEU 64 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.67 1poeA1 SER 65 H 0.02 0.10 0.05 -0.55 8.46 8.09 1poeA1 SER 65 HA -0.17 0.22 0.56 -0.75 4.49 4.35 1poeA1 SER 65 HB2 -0.05 0.04 0.06 -0.04 3.95 3.95 1poeA1 SER 65 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 1poeA1 TYR 66 H -0.32 0.32 0.24 -0.55 8.29 7.98 1poeA1 TYR 66 HA 0.05 0.04 0.49 -0.75 4.56 4.38 1poeA1 TYR 66 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 1poeA1 TYR 66 HB3 0.03 0.08 -0.08 -0.04 2.98 2.98 1poeA1 TYR 66 HD2 0.12 0.03 -0.45 -0.04 7.15 6.81 1poeA1 TYR 66 HE2 0.04 0.03 -0.17 -0.04 6.85 6.71 1poeA1 LYS 67 H 0.27 0.18 0.15 -0.55 8.42 8.46 1poeA1 LYS 67 HA 0.17 0.20 0.94 -0.75 4.32 4.88 1poeA1 LYS 67 HB2 0.10 -0.05 0.04 -0.04 1.87 1.92 1poeA1 LYS 67 HB3 0.04 0.08 0.02 -0.04 1.79 1.89 1poeA1 LYS 67 HG2 0.03 0.07 -0.08 -0.04 1.46 1.44 1poeA1 LYS 67 HG3 0.07 -0.12 -0.29 -0.04 1.46 1.09 1poeA1 LYS 67 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1poeA1 LYS 67 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1poeA1 LYS 67 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1poeA1 LYS 67 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1poeA1 PHE 68 H -0.05 0.34 0.24 -0.55 8.34 8.32 1poeA1 PHE 68 HA 0.06 0.10 0.75 -0.75 4.62 4.78 1poeA1 PHE 68 HB2 0.06 0.04 -0.15 -0.04 3.15 3.06 1poeA1 PHE 68 HB3 0.12 -0.02 -0.20 -0.04 3.06 2.92 1poeA1 PHE 68 HD2 0.21 0.02 -0.29 -0.04 7.28 7.18 1poeA1 PHE 68 HE2 0.10 0.02 -0.11 -0.04 7.38 7.35 1poeA1 PHE 68 HZ 0.09 -0.03 -0.15 -0.04 7.32 7.19 1poeA1 SER 69 H 0.19 0.87 0.35 -0.55 8.46 9.33 1poeA1 SER 69 HA -0.08 0.15 0.87 -0.75 4.49 4.67 1poeA1 SER 69 HB2 0.04 0.04 0.04 -0.04 3.95 4.04 1poeA1 SER 69 HB3 0.03 0.04 -0.05 -0.04 3.93 3.90 1poeA1 ASN 70 H 0.02 0.25 0.19 -0.55 8.53 8.45 1poeA1 ASN 70 HA 0.10 0.41 0.88 -0.75 4.76 5.40 1poeA1 ASN 70 HB2 0.11 0.13 -0.32 -0.04 2.88 2.76 1poeA1 ASN 70 HB3 0.23 -0.06 -0.32 -0.04 2.79 2.60 1poeA1 ASN 70 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 1poeA1 ASN 70 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.57 1poeA1 SER 71 H 0.05 0.65 -0.01 -0.55 8.46 8.60 1poeA1 SER 71 HA 0.02 0.09 0.68 -0.75 4.49 4.53 1poeA1 SER 71 HB2 0.02 0.01 -0.05 -0.04 3.95 3.89 1poeA1 SER 71 HB3 0.02 -0.00 0.17 -0.04 3.93 4.07 1poeA1 GLY 72 H 0.03 0.21 -0.05 -0.55 8.43 8.08 1poeA1 GLY 72 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1poeA1 GLY 72 HA3 0.02 0.06 0.70 -0.51 4.01 4.27 1poeA1 SER 73 H 0.02 0.14 0.18 -0.55 8.46 8.25 1poeA1 SER 73 HA 0.04 0.20 0.54 -0.75 4.49 4.51 1poeA1 SER 73 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1poeA1 SER 73 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.84 1poeA1 ARG 74 H 0.03 0.16 -0.11 -0.55 8.46 7.98 1poeA1 ARG 74 HA 0.02 0.06 0.49 -0.75 4.34 4.16 1poeA1 ARG 74 HB2 0.03 -0.00 0.13 -0.04 1.90 2.01 1poeA1 ARG 74 HB3 0.02 0.04 0.01 -0.04 1.80 1.82 1poeA1 ARG 74 HG2 0.01 -0.11 0.15 -0.04 1.67 1.69 1poeA1 ARG 74 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1poeA1 ARG 74 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1poeA1 ARG 74 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1poeA1 ILE 75 H 0.02 0.16 0.22 -0.55 8.25 8.10 1poeA1 ILE 75 HA 0.14 0.27 0.81 -0.75 4.18 4.65 1poeA1 ILE 75 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 1poeA1 ILE 75 HG12 -0.00 -0.05 -0.12 -0.04 1.49 1.27 1poeA1 ILE 75 HG13 0.11 0.04 -0.30 -0.04 1.21 1.02 1poeA1 ILE 75 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.56 1poeA1 ILE 75 HD13 -0.06 0.02 0.00 -0.04 0.88 0.80 1poeA1 THR 76 H 0.17 0.89 0.31 -0.55 8.28 9.10 1poeA1 THR 76 HA 0.04 0.10 0.81 -0.75 4.39 4.58 1poeA1 THR 76 HB 0.07 -0.08 0.06 -0.04 4.32 4.32 1poeA1 THR 76 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 1poeA1 CYS 77 H 0.02 0.16 0.09 -0.55 8.50 8.23 1poeA1 CYS 77 HA 0.14 0.04 0.66 -0.75 4.58 4.67 1poeA1 CYS 77 HB2 -0.03 -0.01 0.11 -0.04 2.97 3.01 1poeA1 CYS 77 HB3 -0.04 0.09 0.08 -0.04 2.97 3.07 1poeA1 ALA 78 H 0.11 0.56 0.32 -0.55 8.40 8.85 1poeA1 ALA 78 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1poeA1 ALA 78 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.38 1poeA1 LYS 79 H 0.02 0.12 0.10 -0.55 8.42 8.11 1poeA1 LYS 79 HA 0.01 0.12 0.60 -0.75 4.32 4.29 1poeA1 LYS 79 HB2 0.01 -0.03 0.21 -0.04 1.87 2.02 1poeA1 LYS 79 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 1poeA1 LYS 79 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1poeA1 LYS 79 HG3 0.01 0.04 -0.00 -0.04 1.46 1.46 1poeA1 LYS 79 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1poeA1 LYS 79 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1poeA1 LYS 79 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1poeA1 LYS 79 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1poeA1 GLN 80 H 0.01 0.31 0.18 -0.55 8.47 8.42 1poeA1 GLN 80 HA 0.02 0.15 0.69 -0.75 4.36 4.46 1poeA1 GLN 80 HB2 0.04 -0.11 0.12 -0.04 2.15 2.16 1poeA1 GLN 80 HB3 0.05 0.04 -0.15 -0.04 2.02 1.91 1poeA1 GLN 80 HG2 0.02 0.15 -0.08 -0.04 2.40 2.45 1poeA1 GLN 80 HG3 0.03 -0.09 -0.23 -0.04 2.39 2.05 1poeA1 GLN 80 HE21 0.13 0.19 0.15 -0.04 6.97 7.40 1poeA1 GLN 80 HE22 0.02 0.19 -0.01 -0.04 7.69 7.85 1poeA1 ASP 81 H 0.02 0.12 0.14 -0.55 8.40 8.13 1poeA1 ASP 81 HA 0.00 0.12 0.44 -0.75 4.63 4.44 1poeA1 ASP 81 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 1poeA1 ASP 81 HB3 0.01 0.10 0.17 -0.04 2.70 2.94 1poeA1 SER 82 H -0.01 0.19 0.19 -0.55 8.46 8.29 1poeA1 SER 82 HA -0.02 0.10 0.32 -0.75 4.49 4.14 1poeA1 SER 82 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 1poeA1 SER 82 HB3 -0.01 0.06 0.15 -0.04 3.93 4.08 1poeA1 CYS 83 H -0.01 0.05 -0.25 -0.55 8.50 7.74 1poeA1 CYS 83 HA -0.03 0.13 0.39 -0.75 4.58 4.32 1poeA1 CYS 83 HB2 -0.00 -0.09 0.09 -0.04 2.97 2.93 1poeA1 CYS 83 HB3 -0.01 0.08 -0.05 -0.04 2.97 2.95 1poeA1 ARG 84 H 0.01 0.07 -0.11 -0.55 8.46 7.88 1poeA1 ARG 84 HA 0.06 0.13 0.32 -0.75 4.34 4.10 1poeA1 ARG 84 HB2 0.04 -0.00 0.09 -0.04 1.90 1.98 1poeA1 ARG 84 HB3 0.10 -0.03 0.01 -0.04 1.80 1.83 1poeA1 ARG 84 HG2 0.09 0.17 0.04 -0.04 1.67 1.92 1poeA1 ARG 84 HG3 0.04 -0.11 0.07 -0.04 1.67 1.63 1poeA1 ARG 84 HD2 0.05 -0.12 0.06 -0.04 3.22 3.18 1poeA1 ARG 84 HD3 0.11 -0.07 0.12 -0.04 3.22 3.33 1poeA1 SER 85 H -0.02 0.53 -0.29 -0.55 8.46 8.13 1poeA1 SER 85 HA -0.07 0.06 0.39 -0.75 4.49 4.11 1poeA1 SER 85 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 1poeA1 SER 85 HB3 -0.04 -0.01 -0.04 -0.04 3.93 3.80 1poeA1 GLN 86 H -0.05 0.58 -0.10 -0.55 8.47 8.35 1poeA1 GLN 86 HA -0.07 0.02 0.48 -0.75 4.36 4.04 1poeA1 GLN 86 HB2 -0.05 0.17 0.18 -0.04 2.15 2.41 1poeA1 GLN 86 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.93 1poeA1 GLN 86 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 1poeA1 GLN 86 HG3 -0.04 -0.04 0.04 -0.04 2.39 2.31 1poeA1 GLN 86 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1poeA1 GLN 86 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 1poeA1 LEU 87 H -0.09 0.42 -0.26 -0.55 8.37 7.89 1poeA1 LEU 87 HA -0.10 0.03 0.44 -0.75 4.35 3.97 1poeA1 LEU 87 HB2 -0.05 0.27 0.17 -0.04 1.64 1.99 1poeA1 LEU 87 HB3 -0.03 0.05 0.06 -0.04 1.64 1.68 1poeA1 LEU 87 HG -0.14 0.06 0.08 -0.04 1.64 1.60 1poeA1 LEU 87 HD13 0.20 0.02 -0.04 -0.04 0.93 1.07 1poeA1 LEU 87 HD23 -0.14 -0.04 0.02 -0.04 0.89 0.69 1poeA1 CYS 88 H -0.36 0.55 -0.14 -0.55 8.50 8.01 1poeA1 CYS 88 HA -1.13 0.02 0.31 -0.75 4.58 3.02 1poeA1 CYS 88 HB2 -0.76 0.09 0.11 -0.04 2.97 2.37 1poeA1 CYS 88 HB3 -0.31 0.12 0.15 -0.04 2.97 2.89 1poeA1 GLU 89 H -0.18 0.56 -0.20 -0.55 8.60 8.23 1poeA1 GLU 89 HA -0.12 -0.01 0.37 -0.75 4.29 3.77 1poeA1 GLU 89 HB2 -0.09 0.10 0.14 -0.04 2.09 2.20 1poeA1 GLU 89 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.84 1poeA1 GLU 89 HG2 -0.09 0.29 0.09 -0.04 2.34 2.60 1poeA1 GLU 89 HG3 -0.06 -0.04 0.01 -0.04 2.34 2.21 1poeA1 CYS 90 H -0.11 0.51 -0.36 -0.55 8.50 7.99 1poeA1 CYS 90 HA -0.05 0.00 0.41 -0.75 4.58 4.18 1poeA1 CYS 90 HB2 -0.01 0.28 0.25 -0.04 2.97 3.45 1poeA1 CYS 90 HB3 -0.03 -0.07 -0.04 -0.04 2.97 2.79 1poeA1 ASP 91 H -0.12 0.58 -0.11 -0.55 8.40 8.21 1poeA1 ASP 91 HA -0.37 0.00 0.41 -0.75 4.63 3.92 1poeA1 ASP 91 HB2 -0.15 0.14 0.14 -0.04 2.71 2.79 1poeA1 ASP 91 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.57 1poeA1 LYS 92 H -0.16 0.68 -0.14 -0.55 8.42 8.25 1poeA1 LYS 92 HA -0.12 -0.01 0.39 -0.75 4.32 3.83 1poeA1 LYS 92 HB2 -0.16 -0.02 0.03 -0.04 1.87 1.69 1poeA1 LYS 92 HB3 -0.12 0.09 0.17 -0.04 1.79 1.88 1poeA1 LYS 92 HG2 -0.08 0.02 -0.23 -0.04 1.46 1.13 1poeA1 LYS 92 HG3 -0.08 -0.06 0.02 -0.04 1.46 1.30 1poeA1 LYS 92 HD2 -0.06 -0.05 -0.12 -0.04 1.69 1.42 1poeA1 LYS 92 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.50 1poeA1 LYS 92 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1poeA1 LYS 92 HE3 -0.03 -0.06 0.06 -0.04 2.99 2.91 1poeA1 ALA 93 H -0.10 0.64 -0.18 -0.55 8.40 8.20 1poeA1 ALA 93 HA -0.10 0.01 0.40 -0.75 4.34 3.89 1poeA1 ALA 93 HB3 -0.08 0.04 0.10 -0.04 1.41 1.42 1poeA1 ALA 94 H -0.18 0.33 -0.42 -0.55 8.40 7.59 1poeA1 ALA 94 HA -0.45 0.06 0.50 -0.75 4.34 3.69 1poeA1 ALA 94 HB3 -0.59 0.04 0.09 -0.04 1.41 0.91 1poeA1 ALA 95 H -0.13 0.73 0.04 -0.55 8.40 8.49 1poeA1 ALA 95 HA -0.18 -0.01 0.38 -0.75 4.34 3.78 1poeA1 ALA 95 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.35 1poeA1 THR 96 H -0.15 0.45 -0.32 -0.55 8.28 7.72 1poeA1 THR 96 HA -0.05 0.06 0.43 -0.75 4.39 4.07 1poeA1 THR 96 HB -0.10 0.42 0.21 -0.04 4.32 4.82 1poeA1 THR 96 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 1poeA1 CYS 97 H -0.23 0.28 -0.40 -0.55 8.50 7.61 1poeA1 CYS 97 HA -0.07 0.03 0.51 -0.75 4.58 4.30 1poeA1 CYS 97 HB2 -0.18 0.27 0.23 -0.04 2.97 3.25 1poeA1 CYS 97 HB3 -0.37 0.08 0.22 -0.04 2.97 2.87 1poeA1 PHE 98 H -0.32 0.56 -0.11 -0.55 8.34 7.91 1poeA1 PHE 98 HA -0.12 -0.04 0.31 -0.75 4.62 4.01 1poeA1 PHE 98 HB2 -0.24 0.21 0.11 -0.04 3.15 3.19 1poeA1 PHE 98 HB3 -0.25 -0.04 -0.08 -0.04 3.06 2.65 1poeA1 PHE 98 HD2 -0.43 -0.06 -0.00 -0.04 7.28 6.74 1poeA1 PHE 98 HE2 -0.41 0.03 -0.05 -0.04 7.38 6.91 1poeA1 PHE 98 HZ -0.27 -0.01 -0.07 -0.04 7.32 6.93 1poeA1 ALA 99 H 0.05 0.32 -0.41 -0.55 8.40 7.81 1poeA1 ALA 99 HA 0.05 0.05 0.36 -0.75 4.34 4.04 1poeA1 ALA 99 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1poeA1 ARG 100 H 0.01 0.36 -0.29 -0.55 8.46 7.99 1poeA1 ARG 100 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1poeA1 ARG 100 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.96 1poeA1 ARG 100 HB3 -0.01 0.16 0.27 -0.04 1.80 2.17 1poeA1 ARG 100 HG2 0.02 -0.01 -0.45 -0.04 1.67 1.18 1poeA1 ARG 100 HG3 0.00 -0.06 0.01 -0.04 1.67 1.59 1poeA1 ARG 100 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1poeA1 ARG 100 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1poeA1 ASN 101 H 0.06 0.47 -0.37 -0.55 8.53 8.14 1poeA1 ASN 101 HA 0.05 0.14 0.84 -0.75 4.76 5.03 1poeA1 ASN 101 HB2 0.10 0.11 -0.01 -0.04 2.88 3.04 1poeA1 ASN 101 HB3 0.08 -0.22 0.12 -0.04 2.79 2.73 1poeA1 ASN 101 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1poeA1 ASN 101 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 1poeA1 LYS 102 H 0.06 0.43 -0.37 -0.55 8.42 7.97 1poeA1 LYS 102 HA 0.12 0.05 0.56 -0.75 4.32 4.30 1poeA1 LYS 102 HB2 0.04 0.19 0.21 -0.04 1.87 2.27 1poeA1 LYS 102 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1poeA1 LYS 102 HG2 -0.06 -0.10 0.14 -0.04 1.46 1.40 1poeA1 LYS 102 HG3 0.05 0.02 -0.00 -0.04 1.46 1.48 1poeA1 LYS 102 HD2 -0.09 -0.07 0.05 -0.04 1.69 1.54 1poeA1 LYS 102 HD3 -0.01 0.07 0.12 -0.04 1.68 1.82 1poeA1 LYS 102 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.86 1poeA1 LYS 102 HE3 -0.09 -0.04 0.04 -0.04 2.99 2.86 1poeA1 THR 103 H 0.05 0.13 -0.28 -0.55 8.28 7.64 1poeA1 THR 103 HA 0.04 0.13 0.46 -0.75 4.39 4.27 1poeA1 THR 103 HB 0.03 0.00 0.05 -0.04 4.32 4.36 1poeA1 THR 103 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1poeA1 THR 104 H 0.09 0.20 -0.37 -0.55 8.28 7.65 1poeA1 THR 104 HA 0.07 0.25 0.83 -0.75 4.39 4.79 1poeA1 THR 104 HB 0.08 -0.06 0.17 -0.04 4.32 4.47 1poeA1 THR 104 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 1poeA1 TYR 105 H 0.19 0.25 -0.34 -0.55 8.29 7.84 1poeA1 TYR 105 HA 0.09 -0.11 0.49 -0.75 4.56 4.28 1poeA1 TYR 105 HB2 -0.03 0.05 0.17 -0.04 3.06 3.20 1poeA1 TYR 105 HB3 -0.02 0.14 0.15 -0.04 2.98 3.22 1poeA1 TYR 105 HD2 -0.13 -0.02 -0.22 -0.04 7.15 6.73 1poeA1 TYR 105 HE2 -0.68 0.03 -0.06 -0.04 6.85 6.10 1poeA1 ASN 106 H 0.02 0.10 0.24 -0.55 8.53 8.34 1poeA1 ASN 106 HA 0.00 0.15 0.82 -0.75 4.76 4.98 1poeA1 ASN 106 HB2 -0.02 0.20 -0.00 -0.04 2.88 3.02 1poeA1 ASN 106 HB3 -0.05 -0.04 0.21 -0.04 2.79 2.87 1poeA1 ASN 106 HD21 -0.53 0.04 0.01 -0.04 7.03 6.51 1poeA1 ASN 106 HD22 -0.51 0.06 0.03 -0.04 7.74 7.29 1poeA1 LYS 107 H -0.01 0.29 0.15 -0.55 8.42 8.30 1poeA1 LYS 107 HA 0.02 0.09 0.34 -0.75 4.32 4.01 1poeA1 LYS 107 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 1poeA1 LYS 107 HB3 0.04 0.04 0.10 -0.04 1.79 1.92 1poeA1 LYS 107 HG2 0.13 -0.01 0.08 -0.04 1.46 1.62 1poeA1 LYS 107 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1poeA1 LYS 107 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1poeA1 LYS 107 HD3 0.09 -0.02 0.02 -0.04 1.68 1.74 1poeA1 LYS 107 HE2 0.28 -0.02 -0.05 -0.04 2.99 3.16 1poeA1 LYS 107 HE3 0.09 0.07 -0.01 -0.04 2.99 3.09 1poeA1 LYS 108 H -0.30 0.06 -0.44 -0.55 8.42 7.19 1poeA1 LYS 108 HA -0.21 0.11 0.39 -0.75 4.32 3.86 1poeA1 LYS 108 HB2 -0.43 -0.03 0.07 -0.04 1.87 1.45 1poeA1 LYS 108 HB3 -1.09 0.03 -0.04 -0.04 1.79 0.66 1poeA1 LYS 108 HG2 -0.21 0.01 0.07 -0.04 1.46 1.29 1poeA1 LYS 108 HG3 -0.30 0.02 0.02 -0.04 1.46 1.16 1poeA1 LYS 108 HD2 -0.27 0.00 0.04 -0.04 1.69 1.41 1poeA1 LYS 108 HD3 -0.16 0.02 0.02 -0.04 1.68 1.51 1poeA1 LYS 108 HE2 -0.97 -0.02 -0.08 -0.04 2.99 1.88 1poeA1 LYS 108 HE3 -0.43 -0.01 -0.13 -0.04 2.99 2.39 1poeA1 TYR 109 H -0.50 0.37 -0.21 -0.55 8.29 7.40 1poeA1 TYR 109 HA -0.38 0.20 0.70 -0.75 4.56 4.32 1poeA1 TYR 109 HB2 -1.19 0.13 0.10 -0.04 3.06 2.06 1poeA1 TYR 109 HB3 -0.77 -0.15 0.20 -0.04 2.98 2.22 1poeA1 TYR 109 HD2 -0.68 0.03 -0.02 -0.04 7.15 6.44 1poeA1 TYR 109 HE2 -0.36 0.06 -0.02 -0.04 6.85 6.49 1poeA1 GLN 110 H -0.21 0.21 -0.29 -0.55 8.47 7.64 1poeA1 GLN 110 HA -0.04 0.03 0.25 -0.75 4.36 3.84 1poeA1 GLN 110 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 1poeA1 GLN 110 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 1poeA1 GLN 110 HG2 -0.97 0.02 -0.33 -0.04 2.40 1.08 1poeA1 GLN 110 HG3 -0.30 0.09 -0.00 -0.04 2.39 2.14 1poeA1 GLN 110 HE21 0.03 -0.07 -0.15 -0.04 6.97 6.74 1poeA1 GLN 110 HE22 -0.16 0.16 -0.44 -0.04 7.69 7.21 1poeA1 TYR 111 H 0.08 0.10 -0.44 -0.55 8.29 7.47 1poeA1 TYR 111 HA 0.09 0.25 0.67 -0.75 4.56 4.82 1poeA1 TYR 111 HB2 -0.02 -0.04 -0.05 -0.04 3.06 2.91 1poeA1 TYR 111 HB3 -0.09 -0.01 0.10 -0.04 2.98 2.94 1poeA1 TYR 111 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.84 1poeA1 TYR 111 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.67 1poeA1 TYR 112 H 0.15 0.32 -0.41 -0.55 8.29 7.79 1poeA1 TYR 112 HA 0.00 -0.07 0.39 -0.75 4.56 4.13 1poeA1 TYR 112 HB2 0.00 -0.21 0.32 -0.04 3.06 3.13 1poeA1 TYR 112 HB3 -0.05 0.27 0.16 -0.04 2.98 3.31 1poeA1 TYR 112 HD2 -0.08 -0.13 0.01 -0.04 7.15 6.91 1poeA1 TYR 112 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 1poeA1 SER 113 H -0.16 0.02 0.20 -0.55 8.46 7.98 1poeA1 SER 113 HA -0.14 0.14 0.51 -0.75 4.49 4.25 1poeA1 SER 113 HB2 -0.40 0.04 0.16 -0.04 3.95 3.71 1poeA1 SER 113 HB3 -0.62 -0.14 0.00 -0.04 3.93 3.13 1poeA1 ASN 114 H -0.09 0.23 0.10 -0.55 8.53 8.22 1poeA1 ASN 114 HA -0.20 0.15 0.67 -0.75 4.76 4.63 1poeA1 ASN 114 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 1poeA1 ASN 114 HB3 -0.04 -0.04 0.35 -0.04 2.79 3.01 1poeA1 ASN 114 HD21 -0.08 0.27 -0.10 -0.04 7.03 7.08 1poeA1 ASN 114 HD22 -0.06 -0.15 0.03 -0.04 7.74 7.53 1poeA1 LYS 115 H -0.07 0.07 -0.45 -0.55 8.42 7.42 1poeA1 LYS 115 HA 0.00 0.00 0.54 -0.75 4.32 4.11 1poeA1 LYS 115 HB2 0.01 -0.06 -0.36 -0.04 1.87 1.42 1poeA1 LYS 115 HB3 0.10 -0.00 0.01 -0.04 1.79 1.85 1poeA1 LYS 115 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 1poeA1 LYS 115 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 1poeA1 LYS 115 HD2 -0.01 0.00 0.31 -0.04 1.69 1.95 1poeA1 LYS 115 HD3 0.00 0.02 0.12 -0.04 1.68 1.78 1poeA1 LYS 115 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 1poeA1 LYS 115 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 1poeA1 HIS 116 H -0.03 -0.11 0.07 -0.55 8.41 7.80 1poeA1 HIS 116 HA -0.07 0.14 0.55 -0.75 4.63 4.49 1poeA1 HIS 116 HB2 -0.37 0.24 0.04 -0.04 3.26 3.13 1poeA1 HIS 116 HB3 -0.10 0.00 0.12 -0.04 3.20 3.17 1poeA1 HIS 116 HD2 0.04 -0.00 0.03 -0.04 6.97 6.99 1poeA1 HIS 116 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 1poeA1 CYS 117 H -0.08 -0.13 -0.02 -0.55 8.50 7.72 1poeA1 CYS 117 HA -0.04 0.12 0.68 -0.75 4.58 4.58 1poeA1 CYS 117 HB2 -0.10 -0.01 -0.05 -0.04 2.97 2.77 1poeA1 CYS 117 HB3 -0.11 0.21 0.02 -0.04 2.97 3.05 1poeA1 ARG 118 H 0.00 0.26 0.17 -0.55 8.46 8.34 1poeA1 ARG 118 HA -0.01 0.22 0.67 -0.75 4.34 4.47 1poeA1 ARG 118 HB2 -0.01 0.03 -0.29 -0.04 1.90 1.59 1poeA1 ARG 118 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1poeA1 ARG 118 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 1poeA1 ARG 118 HG3 -0.01 -0.04 0.16 -0.04 1.67 1.74 1poeA1 ARG 118 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 1poeA1 ARG 118 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1poeA1 GLY 119 H 0.01 0.16 0.17 -0.55 8.43 8.22 1poeA1 GLY 119 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1poeA1 GLY 119 HA3 0.02 0.15 0.81 -0.51 4.01 4.49 1poeA1 SER 120 H 0.03 0.20 0.11 -0.55 8.46 8.25 1poeA1 SER 120 HA 0.03 0.17 0.96 -0.75 4.49 4.90 1poeA1 SER 120 HB2 0.02 -0.03 0.04 -0.04 3.95 3.93 1poeA1 SER 120 HB3 0.02 0.14 -0.07 -0.04 3.93 3.98 1poeA1 THR 121 H 0.05 0.09 0.07 -0.55 8.28 7.93 1poeA1 THR 121 HA 0.12 0.26 0.22 -0.75 4.39 4.23 1poeA1 THR 121 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 1poeA1 THR 121 HG23 0.07 0.09 -0.12 -0.04 1.22 1.22 1poeA1 PRO 122 HA -0.00 0.00 0.40 -0.51 4.44 4.32 1poeA1 PRO 122 HB2 -0.05 0.10 -0.05 -0.04 2.28 2.24 1poeA1 PRO 122 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1poeA1 PRO 122 HG2 -0.14 -0.01 0.03 -0.04 2.03 1.87 1poeA1 PRO 122 HG3 -0.04 0.01 0.09 -0.04 2.03 2.05 1poeA1 PRO 122 HD2 -0.08 0.09 0.11 -0.04 3.68 3.76 1poeA1 PRO 122 HD3 0.04 0.24 0.14 -0.04 3.65 4.03 1poeA1 ARG 123 H -0.01 0.04 0.12 -0.55 8.46 8.06 1poeA1 ARG 123 HA -0.01 0.37 0.95 -0.75 4.34 4.90 1poeA1 ARG 123 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1poeA1 ARG 123 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 1poeA1 ARG 123 HG2 0.00 0.13 0.00 -0.04 1.67 1.76 1poeA1 ARG 123 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 1poeA1 ARG 123 HD2 -0.01 -5.68 0.30 -0.04 3.22 -2.21 1poeA1 ARG 123 HD3 -0.00 0.20 0.06 -0.04 3.22 3.43 1poeA1 CYS 124 H -0.01 0.14 0.04 -0.55 8.50 8.11 1poeA1 CYS 124 HA -0.03 0.15 0.26 -0.75 4.58 4.20 1poeA1 CYS 124 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 1poeA1 CYS 124 HB3 -0.02 0.02 0.05 -0.04 2.97 2.99