============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 -2.820 -0.014 3.711 -99.200 -91.000 PHE 19 1.000 3.639 -6.373 3.551 -99.200 -91.000 PHE 29 1.000 0.200 -2.526 -1.109 -99.200 -91.000 PHE 35 1.000 -15.631 -0.540 -1.665 -99.200 -91.000 HIS 37 0.900 -9.754 0.776 1.666 -99.200 -91.000 PHE 41 1.000 4.774 2.252 -0.955 -99.200 -91.000 TYR 70 0.840 -0.334 0.542 -6.830 -99.200 -91.000 TYR 80 0.840 10.449 0.597 -0.105 -99.200 -91.000 PHE 82 1.000 1.942 -0.126 3.284 -99.200 -91.000 TYR 83 0.840 0.346 8.273 3.258 -99.200 -91.000 HIS 87 0.900 -10.864 5.179 4.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9pcyA13 LEU 1 H -0.01 0.00 -0.01 -0.55 8.37 7.80 9pcyA13 LEU 1 HA -0.07 -0.03 0.15 -0.75 4.35 3.64 9pcyA13 LEU 1 HB2 -0.37 -0.00 -0.08 -0.04 1.64 1.14 9pcyA13 LEU 1 HB3 -0.25 0.04 -0.09 -0.04 1.64 1.29 9pcyA13 LEU 1 HG -0.06 -0.03 0.05 -0.04 1.64 1.57 9pcyA13 LEU 1 HD13 0.11 0.00 0.04 -0.04 0.93 1.04 9pcyA13 LEU 1 HD23 -0.11 0.00 0.01 -0.04 0.89 0.75 9pcyA13 GLU 2 H -0.12 0.13 0.05 -0.55 8.60 8.11 9pcyA13 GLU 2 HA -0.13 0.24 0.85 -0.75 4.29 4.50 9pcyA13 GLU 2 HB2 -0.07 -0.05 0.21 -0.04 2.09 2.14 9pcyA13 GLU 2 HB3 -0.06 0.05 0.08 -0.04 1.99 2.02 9pcyA13 GLU 2 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 9pcyA13 GLU 2 HG3 -0.06 -0.08 -0.02 -0.04 2.34 2.13 9pcyA13 VAL 3 H -0.25 0.60 0.18 -0.55 8.24 8.22 9pcyA13 VAL 3 HA -0.17 0.25 0.61 -0.75 4.13 4.07 9pcyA13 VAL 3 HB -0.35 -0.09 -0.02 -0.04 2.12 1.62 9pcyA13 VAL 3 HG13 0.26 0.01 -0.36 -0.04 0.97 0.84 9pcyA13 VAL 3 HG23 -0.63 0.02 -0.23 -0.04 0.95 0.07 9pcyA13 LEU 4 H -0.01 0.74 0.35 -0.55 8.37 8.90 9pcyA13 LEU 4 HA 0.02 0.21 0.74 -0.75 4.35 4.57 9pcyA13 LEU 4 HB2 0.01 -0.07 0.22 -0.04 1.64 1.76 9pcyA13 LEU 4 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 9pcyA13 LEU 4 HG -0.02 0.13 0.09 -0.04 1.64 1.79 9pcyA13 LEU 4 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 9pcyA13 LEU 4 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 9pcyA13 LEU 5 H 0.00 0.69 0.22 -0.55 8.37 8.74 9pcyA13 LEU 5 HA -0.41 0.02 0.63 -0.75 4.35 3.83 9pcyA13 LEU 5 HB2 -0.10 -0.12 0.11 -0.04 1.64 1.49 9pcyA13 LEU 5 HB3 -1.12 0.03 -0.06 -0.04 1.64 0.45 9pcyA13 LEU 5 HG -0.24 -0.07 -0.16 -0.04 1.64 1.14 9pcyA13 LEU 5 HD13 -0.32 -0.00 -0.24 -0.04 0.93 0.32 9pcyA13 LEU 5 HD23 0.10 0.02 -0.45 -0.04 0.89 0.51 9pcyA13 GLY 6 H -0.18 0.42 0.25 -0.55 8.43 8.38 9pcyA13 GLY 6 HA2 -0.05 0.05 0.52 -0.51 4.01 4.02 9pcyA13 GLY 6 HA3 0.06 0.31 0.62 -0.51 4.01 4.49 9pcyA13 SER 7 H -0.00 0.24 0.18 -0.55 8.46 8.33 9pcyA13 SER 7 HA 0.01 0.20 0.60 -0.75 4.49 4.54 9pcyA13 SER 7 HB2 0.00 -0.06 0.13 -0.04 3.95 3.99 9pcyA13 SER 7 HB3 0.01 0.12 0.06 -0.04 3.93 4.08 9pcyA13 GLY 8 H 0.01 0.16 0.14 -0.55 8.43 8.19 9pcyA13 GLY 8 HA2 0.02 0.15 0.34 -0.51 4.01 4.01 9pcyA13 GLY 8 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 9pcyA13 ASP 9 H -0.00 0.02 -0.20 -0.55 8.40 7.67 9pcyA13 ASP 9 HA -0.01 0.17 0.47 -0.75 4.63 4.50 9pcyA13 ASP 9 HB2 -0.02 0.06 0.12 -0.04 2.71 2.84 9pcyA13 ASP 9 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 9pcyA13 GLY 10 H -0.01 0.52 -0.85 -0.55 8.43 7.54 9pcyA13 GLY 10 HA2 -0.02 0.11 -0.10 -0.51 4.01 3.49 9pcyA13 GLY 10 HA3 -0.08 0.01 0.29 -0.51 4.01 3.73 9pcyA13 SER 11 H -0.02 -0.12 -0.26 -0.55 8.46 7.52 9pcyA13 SER 11 HA -0.05 0.18 0.52 -0.75 4.49 4.39 9pcyA13 SER 11 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.91 9pcyA13 SER 11 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.80 9pcyA13 LEU 12 H -0.06 0.15 0.12 -0.55 8.37 8.03 9pcyA13 LEU 12 HA -0.06 0.17 0.40 -0.75 4.35 4.11 9pcyA13 LEU 12 HB2 -0.07 0.00 0.22 -0.04 1.64 1.75 9pcyA13 LEU 12 HB3 -0.12 0.00 0.15 -0.04 1.64 1.62 9pcyA13 LEU 12 HG -0.17 -0.05 0.14 -0.04 1.64 1.52 9pcyA13 LEU 12 HD13 -0.22 -0.01 0.08 -0.04 0.93 0.74 9pcyA13 LEU 12 HD23 -0.59 0.01 0.01 -0.04 0.89 0.28 9pcyA13 VAL 13 H -0.03 0.57 0.14 -0.55 8.24 8.37 9pcyA13 VAL 13 HA 0.10 0.18 0.81 -0.75 4.13 4.47 9pcyA13 VAL 13 HB 0.07 0.08 -0.07 -0.04 2.12 2.16 9pcyA13 VAL 13 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 9pcyA13 VAL 13 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 9pcyA13 PHE 14 H 0.37 0.22 0.11 -0.55 8.34 8.48 9pcyA13 PHE 14 HA 0.04 0.13 0.68 -0.75 4.62 4.72 9pcyA13 PHE 14 HB2 0.19 -0.01 0.13 -0.04 3.15 3.42 9pcyA13 PHE 14 HB3 0.25 0.23 -0.09 -0.04 3.06 3.41 9pcyA13 PHE 14 HD2 0.22 0.07 -0.24 -0.04 7.28 7.29 9pcyA13 PHE 14 HE2 -0.06 0.02 -0.25 -0.04 7.38 7.06 9pcyA13 PHE 14 HZ 0.03 -0.02 -0.35 -0.04 7.32 6.94 9pcyA13 VAL 15 H 0.12 0.69 0.16 -0.55 8.24 8.66 9pcyA13 VAL 15 HA 0.05 0.01 0.77 -0.75 4.13 4.21 9pcyA13 VAL 15 HB 0.01 0.04 0.19 -0.04 2.12 2.33 9pcyA13 VAL 15 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 9pcyA13 VAL 15 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 9pcyA13 PRO 16 HA 0.00 0.02 0.34 -0.51 4.44 4.29 9pcyA13 PRO 16 HB2 -0.02 0.16 -0.11 -0.04 2.28 2.27 9pcyA13 PRO 16 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 9pcyA13 PRO 16 HG2 -0.96 0.04 -0.21 -0.04 2.03 0.86 9pcyA13 PRO 16 HG3 -0.52 -0.01 -0.03 -0.04 2.03 1.43 9pcyA13 PRO 16 HD2 -0.38 0.08 0.21 -0.04 3.68 3.55 9pcyA13 PRO 16 HD3 -0.22 0.09 0.14 -0.04 3.65 3.62 9pcyA13 SER 17 H 0.08 0.02 0.16 -0.55 8.46 8.18 9pcyA13 SER 17 HA 0.17 0.14 0.71 -0.75 4.49 4.76 9pcyA13 SER 17 HB2 0.05 0.02 0.14 -0.04 3.95 4.11 9pcyA13 SER 17 HB3 0.10 0.13 0.21 -0.04 3.93 4.34 9pcyA13 GLU 18 H 0.11 0.05 0.21 -0.55 8.60 8.42 9pcyA13 GLU 18 HA 0.12 0.30 0.88 -0.75 4.29 4.83 9pcyA13 GLU 18 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 9pcyA13 GLU 18 HB3 0.06 -0.04 0.13 -0.04 1.99 2.11 9pcyA13 GLU 18 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 9pcyA13 GLU 18 HG3 0.06 0.01 -0.21 -0.04 2.34 2.17 9pcyA13 PHE 19 H 0.12 0.35 0.20 -0.55 8.34 8.46 9pcyA13 PHE 19 HA 0.03 0.07 0.44 -0.75 4.62 4.41 9pcyA13 PHE 19 HB2 0.02 -0.04 0.17 -0.04 3.15 3.26 9pcyA13 PHE 19 HB3 0.04 0.11 -0.18 -0.04 3.06 2.99 9pcyA13 PHE 19 HD2 0.06 0.04 -0.33 -0.04 7.28 7.01 9pcyA13 PHE 19 HE2 0.12 0.05 -0.20 -0.04 7.38 7.31 9pcyA13 PHE 19 HZ -0.21 -0.01 -0.18 -0.04 7.32 6.88 9pcyA13 SER 20 H 0.25 0.31 0.22 -0.55 8.46 8.69 9pcyA13 SER 20 HA -0.09 0.07 0.90 -0.75 4.49 4.62 9pcyA13 SER 20 HB2 0.05 -0.03 0.04 -0.04 3.95 3.97 9pcyA13 SER 20 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 9pcyA13 VAL 21 H -0.05 0.71 0.28 -0.55 8.24 8.63 9pcyA13 VAL 21 HA 0.04 0.13 0.70 -0.75 4.13 4.25 9pcyA13 VAL 21 HB 0.00 0.05 0.05 -0.04 2.12 2.18 9pcyA13 VAL 21 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 9pcyA13 VAL 21 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 9pcyA13 PRO 22 HA 0.00 0.04 0.59 -0.51 4.44 4.56 9pcyA13 PRO 22 HB2 -0.00 0.14 -0.02 -0.04 2.28 2.36 9pcyA13 PRO 22 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 9pcyA13 PRO 22 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 9pcyA13 PRO 22 HG3 0.00 0.05 0.05 -0.04 2.03 2.08 9pcyA13 PRO 22 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 9pcyA13 PRO 22 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 9pcyA13 SER 23 H 0.00 0.52 0.18 -0.55 8.46 8.61 9pcyA13 SER 23 HA -0.01 0.09 0.38 -0.75 4.49 4.20 9pcyA13 SER 23 HB2 0.00 -0.09 0.19 -0.04 3.95 4.01 9pcyA13 SER 23 HB3 0.01 0.23 0.11 -0.04 3.93 4.24 9pcyA13 GLY 24 H -0.02 0.71 0.26 -0.55 8.43 8.84 9pcyA13 GLY 24 HA2 -0.02 -0.09 0.02 -0.51 4.01 3.41 9pcyA13 GLY 24 HA3 -0.01 0.10 0.61 -0.51 4.01 4.20 9pcyA13 GLU 25 H -0.03 0.57 -0.03 -0.55 8.60 8.56 9pcyA13 GLU 25 HA -0.02 0.00 0.35 -0.75 4.29 3.87 9pcyA13 GLU 25 HB2 -0.01 0.22 0.11 -0.04 2.09 2.36 9pcyA13 GLU 25 HB3 -0.02 -0.05 -0.04 -0.04 1.99 1.84 9pcyA13 GLU 25 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 9pcyA13 GLU 25 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 9pcyA13 LYS 26 H -0.03 0.13 0.11 -0.55 8.42 8.07 9pcyA13 LYS 26 HA -0.05 0.14 0.48 -0.75 4.32 4.13 9pcyA13 LYS 26 HB2 -0.04 -0.04 0.15 -0.04 1.87 1.90 9pcyA13 LYS 26 HB3 -0.05 0.01 -0.05 -0.04 1.79 1.65 9pcyA13 LYS 26 HG2 -0.04 -0.02 -0.10 -0.04 1.46 1.26 9pcyA13 LYS 26 HG3 -0.03 0.10 0.00 -0.04 1.46 1.49 9pcyA13 LYS 26 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 9pcyA13 LYS 26 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 9pcyA13 LYS 26 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 9pcyA13 LYS 26 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 9pcyA13 ILE 27 H -0.06 0.66 0.25 -0.55 8.25 8.56 9pcyA13 ILE 27 HA -0.11 0.02 0.50 -0.75 4.18 3.83 9pcyA13 ILE 27 HB -0.06 0.01 0.11 -0.04 1.89 1.91 9pcyA13 ILE 27 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.37 9pcyA13 ILE 27 HG13 -0.04 0.09 -0.02 -0.04 1.21 1.20 9pcyA13 ILE 27 HG23 -0.63 0.02 -0.13 -0.04 0.93 0.14 9pcyA13 ILE 27 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 9pcyA13 VAL 28 H -0.22 0.70 0.27 -0.55 8.24 8.44 9pcyA13 VAL 28 HA -0.06 0.14 0.73 -0.75 4.13 4.18 9pcyA13 VAL 28 HB -0.09 -0.06 0.15 -0.04 2.12 2.09 9pcyA13 VAL 28 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 9pcyA13 VAL 28 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 9pcyA13 PHE 29 H 0.22 0.78 0.16 -0.55 8.34 8.94 9pcyA13 PHE 29 HA 0.04 0.26 0.79 -0.75 4.62 4.95 9pcyA13 PHE 29 HB2 0.20 0.00 0.21 -0.04 3.15 3.52 9pcyA13 PHE 29 HB3 0.10 -0.02 -0.05 -0.04 3.06 3.05 9pcyA13 PHE 29 HD2 0.15 0.11 -0.12 -0.04 7.28 7.38 9pcyA13 PHE 29 HE2 -0.30 0.02 -0.17 -0.04 7.38 6.88 9pcyA13 PHE 29 HZ -0.56 -0.03 -0.19 -0.04 7.32 6.50 9pcyA13 LYS 30 H 0.08 0.74 0.25 -0.55 8.42 8.93 9pcyA13 LYS 30 HA 0.08 0.19 0.68 -0.75 4.32 4.52 9pcyA13 LYS 30 HB2 0.02 -0.06 -0.14 -0.04 1.87 1.65 9pcyA13 LYS 30 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 9pcyA13 LYS 30 HG2 0.03 0.04 -0.32 -0.04 1.46 1.16 9pcyA13 LYS 30 HG3 0.03 0.17 -0.22 -0.04 1.46 1.40 9pcyA13 LYS 30 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 9pcyA13 LYS 30 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 9pcyA13 LYS 30 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.84 9pcyA13 LYS 30 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.84 9pcyA13 ASN 31 H 0.06 0.70 0.04 -0.55 8.53 8.79 9pcyA13 ASN 31 HA 0.15 0.04 0.46 -0.75 4.76 4.65 9pcyA13 ASN 31 HB2 0.06 0.01 -0.00 -0.04 2.88 2.91 9pcyA13 ASN 31 HB3 0.00 -0.18 0.12 -0.04 2.79 2.68 9pcyA13 ASN 31 HD21 -0.30 0.30 -0.88 -0.04 7.03 6.11 9pcyA13 ASN 31 HD22 -0.96 0.12 -0.62 -0.04 7.74 6.24 9pcyA13 ASN 32 H 0.15 0.46 0.26 -0.55 8.53 8.85 9pcyA13 ASN 32 HA 0.09 0.05 0.68 -0.75 4.76 4.83 9pcyA13 ASN 32 HB2 0.05 -0.07 -0.06 -0.04 2.88 2.77 9pcyA13 ASN 32 HB3 0.07 0.25 -0.05 -0.04 2.79 3.02 9pcyA13 ASN 32 HD21 0.03 0.61 -0.18 -0.04 7.03 7.45 9pcyA13 ASN 32 HD22 0.02 -0.25 -0.40 -0.04 7.74 7.07 9pcyA13 ALA 33 H 0.19 0.53 0.24 -0.55 8.40 8.81 9pcyA13 ALA 33 HA 0.14 0.06 0.55 -0.75 4.34 4.33 9pcyA13 ALA 33 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 9pcyA13 GLY 34 H -0.35 0.14 0.15 -0.55 8.43 7.82 9pcyA13 GLY 34 HA2 -0.26 0.05 0.36 -0.51 4.01 3.65 9pcyA13 GLY 34 HA3 -0.09 0.13 0.40 -0.51 4.01 3.95 9pcyA13 PHE 35 H -0.68 -0.11 -0.38 -0.55 8.34 6.62 9pcyA13 PHE 35 HA -1.26 0.13 0.04 -0.75 4.62 2.77 9pcyA13 PHE 35 HB2 -0.15 0.09 0.07 -0.04 3.15 3.12 9pcyA13 PHE 35 HB3 -0.14 -0.02 -0.20 -0.04 3.06 2.66 9pcyA13 PHE 35 HD2 -0.03 -0.01 -0.34 -0.04 7.28 6.86 9pcyA13 PHE 35 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 9pcyA13 PHE 35 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 9pcyA13 PRO 36 HA 0.11 0.14 0.37 -0.51 4.44 4.55 9pcyA13 PRO 36 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.15 9pcyA13 PRO 36 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.91 9pcyA13 PRO 36 HG2 0.02 0.01 0.04 -0.04 2.03 2.05 9pcyA13 PRO 36 HG3 0.11 -0.00 0.01 -0.04 2.03 2.11 9pcyA13 PRO 36 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 9pcyA13 PRO 36 HD3 0.07 0.14 0.40 -0.04 3.65 4.21 9pcyA13 HIS 37 H 0.08 0.57 0.20 -0.55 8.41 8.72 9pcyA13 HIS 37 HA 0.01 0.11 0.65 -0.75 4.63 4.65 9pcyA13 HIS 37 HB2 0.01 0.02 -0.02 -0.04 3.26 3.23 9pcyA13 HIS 37 HB3 -0.09 -0.02 0.04 -0.04 3.20 3.09 9pcyA13 HIS 37 HD2 0.12 -0.10 -0.18 -0.04 6.97 6.77 9pcyA13 HIS 37 HE1 -0.12 -0.02 -0.24 -0.04 7.75 7.34 9pcyA13 ASN 38 H 0.02 0.44 0.27 -0.55 8.53 8.71 9pcyA13 ASN 38 HA -0.10 0.07 0.32 -0.75 4.76 4.29 9pcyA13 ASN 38 HB2 -0.15 0.06 0.09 -0.04 2.88 2.84 9pcyA13 ASN 38 HB3 -0.06 0.14 0.11 -0.04 2.79 2.94 9pcyA13 ASN 38 HD21 -0.06 0.40 0.00 -0.04 7.03 7.33 9pcyA13 ASN 38 HD22 -0.03 -0.13 -0.02 -0.04 7.74 7.53 9pcyA13 VAL 39 H -0.32 0.25 0.11 -0.55 8.24 7.74 9pcyA13 VAL 39 HA -0.17 0.23 0.81 -0.75 4.13 4.25 9pcyA13 VAL 39 HB -0.53 0.01 0.10 -0.04 2.12 1.66 9pcyA13 VAL 39 HG13 -1.25 0.00 -0.20 -0.04 0.97 -0.52 9pcyA13 VAL 39 HG23 -0.54 0.03 -0.28 -0.04 0.95 0.12 9pcyA13 VAL 40 H -0.40 0.79 0.34 -0.55 8.24 8.41 9pcyA13 VAL 40 HA -0.18 0.10 0.91 -0.75 4.13 4.20 9pcyA13 VAL 40 HB -0.99 -0.00 0.08 -0.04 2.12 1.17 9pcyA13 VAL 40 HG13 -0.12 0.02 -0.06 -0.04 0.97 0.78 9pcyA13 VAL 40 HG23 -0.13 0.02 -0.10 -0.04 0.95 0.69 9pcyA13 PHE 41 H 0.13 0.16 0.12 -0.55 8.34 8.20 9pcyA13 PHE 41 HA 0.05 0.20 0.84 -0.75 4.62 4.96 9pcyA13 PHE 41 HB2 0.06 -0.04 0.02 -0.04 3.15 3.15 9pcyA13 PHE 41 HB3 0.14 0.09 -0.13 -0.04 3.06 3.12 9pcyA13 PHE 41 HD2 0.16 0.03 -0.35 -0.04 7.28 7.09 9pcyA13 PHE 41 HE2 0.10 0.11 -0.22 -0.04 7.38 7.32 9pcyA13 PHE 41 HZ 0.03 0.01 -0.19 -0.04 7.32 7.13 9pcyA13 ASP 42 H 0.24 0.80 0.24 -0.55 8.40 9.13 9pcyA13 ASP 42 HA 0.30 0.03 0.51 -0.75 4.63 4.73 9pcyA13 ASP 42 HB2 0.25 0.06 0.02 -0.04 2.71 3.00 9pcyA13 ASP 42 HB3 0.15 0.09 0.24 -0.04 2.70 3.13 9pcyA13 GLU 43 H 0.15 0.29 0.23 -0.55 8.60 8.72 9pcyA13 GLU 43 HA 0.08 0.06 0.25 -0.75 4.29 3.93 9pcyA13 GLU 43 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 9pcyA13 GLU 43 HB3 0.08 0.01 0.15 -0.04 1.99 2.19 9pcyA13 GLU 43 HG2 0.09 -0.03 0.11 -0.04 2.34 2.46 9pcyA13 GLU 43 HG3 0.05 0.02 -0.05 -0.04 2.34 2.32 9pcyA13 ASP 44 H 0.06 -0.01 -0.41 -0.55 8.40 7.50 9pcyA13 ASP 44 HA 0.01 0.13 0.61 -0.75 4.63 4.62 9pcyA13 ASP 44 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 9pcyA13 ASP 44 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 9pcyA13 GLU 45 H 0.06 0.31 -0.15 -0.55 8.60 8.27 9pcyA13 GLU 45 HA 0.00 0.15 0.82 -0.75 4.29 4.51 9pcyA13 GLU 45 HB2 0.03 -0.07 0.00 -0.04 2.09 2.01 9pcyA13 GLU 45 HB3 0.06 -0.04 0.27 -0.04 1.99 2.23 9pcyA13 GLU 45 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 9pcyA13 GLU 45 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 9pcyA13 ILE 46 H -0.05 0.45 -0.21 -0.55 8.25 7.89 9pcyA13 ILE 46 HA -0.30 0.13 0.45 -0.75 4.18 3.71 9pcyA13 ILE 46 HB -0.38 0.03 -0.05 -0.04 1.89 1.45 9pcyA13 ILE 46 HG12 0.02 0.01 -0.35 -0.04 1.49 1.12 9pcyA13 ILE 46 HG13 -0.08 0.04 -0.42 -0.04 1.21 0.71 9pcyA13 ILE 46 HG23 0.26 -0.01 -0.13 -0.04 0.93 1.01 9pcyA13 ILE 46 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.67 9pcyA13 PRO 47 HA -0.15 0.02 0.46 -0.51 4.44 4.26 9pcyA13 PRO 47 HB2 -0.20 -0.09 0.09 -0.04 2.28 2.05 9pcyA13 PRO 47 HB3 -0.13 0.05 0.09 -0.04 2.02 1.99 9pcyA13 PRO 47 HG2 -0.36 0.16 -0.17 -0.04 2.03 1.62 9pcyA13 PRO 47 HG3 -0.27 0.01 0.03 -0.04 2.03 1.76 9pcyA13 PRO 47 HD2 -1.38 0.09 0.06 -0.04 3.68 2.41 9pcyA13 PRO 47 HD3 -1.09 0.15 -0.07 -0.04 3.65 2.60 9pcyA13 ALA 48 H -0.08 0.15 0.27 -0.55 8.40 8.20 9pcyA13 ALA 48 HA -0.04 0.16 0.31 -0.75 4.34 4.01 9pcyA13 ALA 48 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 9pcyA13 GLY 49 H -0.05 0.03 -0.29 -0.55 8.43 7.58 9pcyA13 GLY 49 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 9pcyA13 GLY 49 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 9pcyA13 VAL 50 H -0.06 0.61 -0.29 -0.55 8.24 7.95 9pcyA13 VAL 50 HA -0.01 0.01 0.55 -0.75 4.13 3.92 9pcyA13 VAL 50 HB -0.09 0.11 0.08 -0.04 2.12 2.18 9pcyA13 VAL 50 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 9pcyA13 VAL 50 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 9pcyA13 ASP 51 H -0.01 0.26 0.21 -0.55 8.40 8.31 9pcyA13 ASP 51 HA 0.00 0.08 0.41 -0.75 4.63 4.37 9pcyA13 ASP 51 HB2 0.00 0.11 0.15 -0.04 2.71 2.93 9pcyA13 ASP 51 HB3 0.01 0.01 0.20 -0.04 2.70 2.87 9pcyA13 ALA 52 H 0.02 0.22 0.24 -0.55 8.40 8.34 9pcyA13 ALA 52 HA 0.05 0.10 0.30 -0.75 4.34 4.03 9pcyA13 ALA 52 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 9pcyA13 VAL 53 H 0.03 0.06 -0.29 -0.55 8.24 7.48 9pcyA13 VAL 53 HA 0.04 0.08 0.37 -0.75 4.13 3.87 9pcyA13 VAL 53 HB 0.02 -0.01 0.00 -0.04 2.12 2.10 9pcyA13 VAL 53 HG13 0.02 0.01 -0.01 -0.04 0.97 0.96 9pcyA13 VAL 53 HG23 0.03 -0.01 0.03 -0.04 0.95 0.95 9pcyA13 LYS 54 H 0.02 0.45 -0.32 -0.55 8.42 8.03 9pcyA13 LYS 54 HA 0.04 0.07 0.47 -0.75 4.32 4.15 9pcyA13 LYS 54 HB2 0.00 0.06 0.06 -0.04 1.87 1.95 9pcyA13 LYS 54 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 9pcyA13 LYS 54 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 9pcyA13 LYS 54 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 9pcyA13 LYS 54 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 9pcyA13 LYS 54 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 9pcyA13 LYS 54 HE2 0.00 -0.04 0.11 -0.04 2.99 3.02 9pcyA13 LYS 54 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 9pcyA13 ILE 55 H -0.00 0.16 -0.13 -0.55 8.25 7.72 9pcyA13 ILE 55 HA -0.00 0.06 0.42 -0.75 4.18 3.91 9pcyA13 ILE 55 HB -0.89 -0.02 -0.08 -0.04 1.89 0.85 9pcyA13 ILE 55 HG12 -0.08 0.02 -0.06 -0.04 1.49 1.33 9pcyA13 ILE 55 HG13 -0.09 0.03 -0.02 -0.04 1.21 1.09 9pcyA13 ILE 55 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.60 9pcyA13 ILE 55 HD13 -0.46 -0.01 -0.14 -0.04 0.88 0.23 9pcyA13 SER 56 H 0.12 0.52 -0.06 -0.55 8.46 8.49 9pcyA13 SER 56 HA 0.23 0.08 0.58 -0.75 4.49 4.62 9pcyA13 SER 56 HB2 0.06 0.00 0.05 -0.04 3.95 4.02 9pcyA13 SER 56 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 9pcyA13 MET 57 H -0.31 0.60 0.35 -0.55 8.47 8.57 9pcyA13 MET 57 HA -0.51 0.12 0.42 -0.75 4.52 3.80 9pcyA13 MET 57 HB2 -1.61 0.06 0.18 -0.04 2.15 0.73 9pcyA13 MET 57 HB3 -0.49 -0.26 0.16 -0.04 2.03 1.40 9pcyA13 MET 57 HG2 -0.59 0.05 0.01 -0.04 2.63 2.05 9pcyA13 MET 57 HG3 -0.55 -0.06 -0.03 -0.04 2.56 1.88 9pcyA13 MET 57 HE3 -0.05 -0.05 -0.27 -0.04 2.10 1.70 9pcyA13 PRO 58 HA -0.03 0.02 0.35 -0.51 4.44 4.27 9pcyA13 PRO 58 HB2 -0.03 -0.05 0.17 -0.04 2.28 2.33 9pcyA13 PRO 58 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 9pcyA13 PRO 58 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 9pcyA13 PRO 58 HG3 0.01 0.11 0.15 -0.04 2.03 2.26 9pcyA13 PRO 58 HD2 -0.06 0.02 0.19 -0.04 3.68 3.80 9pcyA13 PRO 58 HD3 0.00 0.35 0.29 -0.04 3.65 4.25 9pcyA13 GLU 59 H -0.03 0.11 0.20 -0.55 8.60 8.33 9pcyA13 GLU 59 HA -0.05 0.10 0.34 -0.75 4.29 3.92 9pcyA13 GLU 59 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 9pcyA13 GLU 59 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 9pcyA13 GLU 59 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 9pcyA13 GLU 59 HG3 -0.03 0.08 0.07 -0.04 2.34 2.42 9pcyA13 GLU 60 H -0.02 -0.03 -0.35 -0.55 8.60 7.66 9pcyA13 GLU 60 HA -0.01 0.03 0.37 -0.75 4.29 3.93 9pcyA13 GLU 60 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.01 9pcyA13 GLU 60 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 9pcyA13 GLU 60 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 9pcyA13 GLU 60 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 9pcyA13 GLU 61 H -0.03 0.45 -0.20 -0.55 8.60 8.27 9pcyA13 GLU 61 HA -0.02 0.04 0.65 -0.75 4.29 4.21 9pcyA13 GLU 61 HB2 -0.04 0.13 0.03 -0.04 2.09 2.17 9pcyA13 GLU 61 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 9pcyA13 GLU 61 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.25 9pcyA13 GLU 61 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.13 9pcyA13 LEU 62 H -0.03 0.16 0.16 -0.55 8.37 8.12 9pcyA13 LEU 62 HA -0.04 0.18 0.76 -0.75 4.35 4.50 9pcyA13 LEU 62 HB2 -0.02 -0.08 -0.07 -0.04 1.64 1.42 9pcyA13 LEU 62 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.50 9pcyA13 LEU 62 HG -0.03 0.24 -0.32 -0.04 1.64 1.49 9pcyA13 LEU 62 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 9pcyA13 LEU 62 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.64 9pcyA13 LEU 63 H -0.01 0.74 0.27 -0.55 8.37 8.83 9pcyA13 LEU 63 HA -0.02 0.01 0.61 -0.75 4.35 4.20 9pcyA13 LEU 63 HB2 0.07 -0.04 0.03 -0.04 1.64 1.66 9pcyA13 LEU 63 HB3 0.04 0.06 0.01 -0.04 1.64 1.71 9pcyA13 LEU 63 HG -0.02 -0.02 -0.04 -0.04 1.64 1.51 9pcyA13 LEU 63 HD13 0.07 0.02 -0.16 -0.04 0.93 0.83 9pcyA13 LEU 63 HD23 0.07 0.01 -0.23 -0.04 0.89 0.69 9pcyA13 ASN 64 H -0.09 0.19 0.20 -0.55 8.53 8.29 9pcyA13 ASN 64 HA -0.15 0.08 0.74 -0.75 4.76 4.67 9pcyA13 ASN 64 HB2 -0.04 0.02 -0.10 -0.04 2.88 2.71 9pcyA13 ASN 64 HB3 -0.10 -0.01 0.05 -0.04 2.79 2.70 9pcyA13 ASN 64 HD21 -0.27 0.01 -0.05 -0.04 7.03 6.68 9pcyA13 ASN 64 HD22 0.17 0.01 -0.07 -0.04 7.74 7.81 9pcyA13 ALA 65 H -0.18 -0.02 0.15 -0.55 8.40 7.81 9pcyA13 ALA 65 HA -0.33 0.14 0.49 -0.75 4.34 3.89 9pcyA13 ALA 65 HB3 -0.11 0.00 0.09 -0.04 1.41 1.36 9pcyA13 PRO 66 HA -0.16 0.10 0.26 -0.51 4.44 4.12 9pcyA13 PRO 66 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 9pcyA13 PRO 66 HB3 0.06 0.14 0.10 -0.04 2.02 2.27 9pcyA13 PRO 66 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 9pcyA13 PRO 66 HG3 0.06 0.07 0.10 -0.04 2.03 2.22 9pcyA13 PRO 66 HD2 -0.14 0.04 0.21 -0.04 3.68 3.75 9pcyA13 PRO 66 HD3 -0.43 0.20 0.26 -0.04 3.65 3.64 9pcyA13 GLY 67 H -0.00 0.64 0.24 -0.55 8.43 8.76 9pcyA13 GLY 67 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 9pcyA13 GLY 67 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 9pcyA13 GLU 68 H -0.05 0.46 -0.27 -0.55 8.60 8.19 9pcyA13 GLU 68 HA 0.00 -0.00 0.39 -0.75 4.29 3.93 9pcyA13 GLU 68 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.09 9pcyA13 GLU 68 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 9pcyA13 GLU 68 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 9pcyA13 GLU 68 HG3 -0.07 0.18 0.03 -0.04 2.34 2.45 9pcyA13 THR 69 H 0.04 0.12 0.22 -0.55 8.28 8.11 9pcyA13 THR 69 HA 0.09 0.21 0.66 -0.75 4.39 4.59 9pcyA13 THR 69 HB 0.03 -0.04 -0.18 -0.04 4.32 4.09 9pcyA13 THR 69 HG23 0.02 0.07 -0.09 -0.04 1.22 1.18 9pcyA13 TYR 70 H 0.23 0.82 0.20 -0.55 8.29 8.98 9pcyA13 TYR 70 HA 0.06 0.10 0.83 -0.75 4.56 4.80 9pcyA13 TYR 70 HB2 0.04 -0.04 0.00 -0.04 3.06 3.03 9pcyA13 TYR 70 HB3 0.12 0.01 0.19 -0.04 2.98 3.27 9pcyA13 TYR 70 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.05 9pcyA13 TYR 70 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 9pcyA13 VAL 71 H -0.22 0.18 0.11 -0.55 8.24 7.76 9pcyA13 VAL 71 HA -0.12 0.32 0.87 -0.75 4.13 4.45 9pcyA13 VAL 71 HB -0.12 -0.03 0.04 -0.04 2.12 1.98 9pcyA13 VAL 71 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 9pcyA13 VAL 71 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.72 9pcyA13 VAL 72 H -0.10 0.71 0.23 -0.55 8.24 8.52 9pcyA13 VAL 72 HA -0.15 0.08 0.68 -0.75 4.13 3.99 9pcyA13 VAL 72 HB -0.26 0.12 -0.24 -0.04 2.12 1.70 9pcyA13 VAL 72 HG13 0.30 0.00 -0.06 -0.04 0.97 1.17 9pcyA13 VAL 72 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 9pcyA13 THR 73 H -0.07 0.19 0.06 -0.55 8.28 7.91 9pcyA13 THR 73 HA -0.05 0.24 0.51 -0.75 4.39 4.33 9pcyA13 THR 73 HB -0.04 -0.04 0.15 -0.04 4.32 4.35 9pcyA13 THR 73 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 9pcyA13 LEU 74 H -0.08 0.66 0.11 -0.55 8.37 8.51 9pcyA13 LEU 74 HA -0.12 0.06 0.64 -0.75 4.35 4.18 9pcyA13 LEU 74 HB2 -0.20 0.01 0.13 -0.04 1.64 1.53 9pcyA13 LEU 74 HB3 -0.39 0.05 -0.01 -0.04 1.64 1.25 9pcyA13 LEU 74 HG -0.15 0.08 -0.10 -0.04 1.64 1.43 9pcyA13 LEU 74 HD13 -0.61 -0.01 -0.10 -0.04 0.93 0.17 9pcyA13 LEU 74 HD23 -0.40 0.00 -0.23 -0.04 0.89 0.23 9pcyA13 ASP 75 H -0.02 0.36 0.07 -0.55 8.40 8.27 9pcyA13 ASP 75 HA -0.01 0.02 0.39 -0.75 4.63 4.28 9pcyA13 ASP 75 HB2 0.00 0.00 -0.02 -0.04 2.71 2.66 9pcyA13 ASP 75 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 9pcyA13 THR 76 H 0.07 0.06 -0.05 -0.55 8.28 7.82 9pcyA13 THR 76 HA 0.04 0.03 0.47 -0.75 4.39 4.18 9pcyA13 THR 76 HB 0.11 0.03 0.04 -0.04 4.32 4.46 9pcyA13 THR 76 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 9pcyA13 LYS 77 H 0.04 0.06 0.18 -0.55 8.42 8.14 9pcyA13 LYS 77 HA 0.09 0.08 0.36 -0.75 4.32 4.10 9pcyA13 LYS 77 HB2 0.03 0.10 0.10 -0.04 1.87 2.07 9pcyA13 LYS 77 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 9pcyA13 LYS 77 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 9pcyA13 LYS 77 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 9pcyA13 LYS 77 HD2 0.02 -0.09 0.11 -0.04 1.69 1.70 9pcyA13 LYS 77 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 9pcyA13 LYS 77 HE2 0.02 0.06 0.13 -0.04 2.99 3.16 9pcyA13 LYS 77 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 9pcyA13 GLY 78 H 0.10 0.75 0.38 -0.55 8.43 9.10 9pcyA13 GLY 78 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 9pcyA13 GLY 78 HA3 -0.01 0.12 0.67 -0.51 4.01 4.29 9pcyA13 THR 79 H 0.02 0.15 0.14 -0.55 8.28 8.04 9pcyA13 THR 79 HA 0.13 0.20 1.00 -0.75 4.39 4.96 9pcyA13 THR 79 HB 0.03 0.01 0.10 -0.04 4.32 4.41 9pcyA13 THR 79 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 9pcyA13 TYR 80 H 0.33 0.75 0.41 -0.55 8.29 9.23 9pcyA13 TYR 80 HA 0.12 0.26 0.95 -0.75 4.56 5.13 9pcyA13 TYR 80 HB2 0.25 -0.02 0.15 -0.04 3.06 3.41 9pcyA13 TYR 80 HB3 0.47 0.02 -0.06 -0.04 2.98 3.38 9pcyA13 TYR 80 HD2 -0.10 0.03 -0.15 -0.04 7.15 6.89 9pcyA13 TYR 80 HE2 -0.13 0.07 -0.12 -0.04 6.85 6.63 9pcyA13 SER 81 H 0.22 0.69 0.41 -0.55 8.46 9.24 9pcyA13 SER 81 HA -0.12 0.14 1.06 -0.75 4.49 4.82 9pcyA13 SER 81 HB2 0.07 -0.06 0.24 -0.04 3.95 4.16 9pcyA13 SER 81 HB3 -0.03 0.05 0.17 -0.04 3.93 4.07 9pcyA13 PHE 82 H -0.66 0.79 0.38 -0.55 8.34 8.30 9pcyA13 PHE 82 HA -0.29 0.09 0.90 -0.75 4.62 4.57 9pcyA13 PHE 82 HB2 -0.95 -0.00 -0.08 -0.04 3.15 2.09 9pcyA13 PHE 82 HB3 -1.43 -0.02 -0.28 -0.04 3.06 1.29 9pcyA13 PHE 82 HD2 -0.46 -0.00 -0.40 -0.04 7.28 6.38 9pcyA13 PHE 82 HE2 -1.00 0.02 -0.35 -0.04 7.38 6.01 9pcyA13 PHE 82 HZ 0.13 0.21 -0.10 -0.04 7.32 7.52 9pcyA13 TYR 83 H -0.35 0.66 0.37 -0.55 8.29 8.42 9pcyA13 TYR 83 HA 0.18 0.13 0.72 -0.75 4.56 4.83 9pcyA13 TYR 83 HB2 0.09 0.06 -0.01 -0.04 3.06 3.17 9pcyA13 TYR 83 HB3 -0.00 0.07 -0.10 -0.04 2.98 2.90 9pcyA13 TYR 83 HD2 0.02 -0.02 -0.41 -0.04 7.15 6.70 9pcyA13 TYR 83 HE2 0.03 -0.05 -0.21 -0.04 6.85 6.58 9pcyA13 CYS 84 H 0.50 0.81 0.22 -0.55 8.50 9.48 9pcyA13 CYS 84 HA 0.12 0.19 0.77 -0.75 4.58 4.90 9pcyA13 CYS 84 HB2 -0.17 0.07 0.09 -0.04 2.97 2.92 9pcyA13 CYS 84 HB3 0.18 0.10 0.18 -0.04 2.97 3.39 9pcyA13 SER 85 H 0.08 0.20 -0.03 -0.55 8.46 8.17 9pcyA13 SER 85 HA 0.29 -0.02 0.22 -0.75 4.49 4.22 9pcyA13 SER 85 HB2 0.09 0.02 -0.01 -0.04 3.95 4.01 9pcyA13 SER 85 HB3 0.23 -0.02 0.04 -0.04 3.93 4.13 9pcyA13 PRO 86 HA -0.13 0.03 0.30 -0.51 4.44 4.13 9pcyA13 PRO 86 HB2 -0.49 0.20 -0.13 -0.04 2.28 1.81 9pcyA13 PRO 86 HB3 -0.31 0.03 0.01 -0.04 2.02 1.71 9pcyA13 PRO 86 HG2 -0.06 0.02 -0.33 -0.04 2.03 1.63 9pcyA13 PRO 86 HG3 -0.07 0.05 -0.08 -0.04 2.03 1.88 9pcyA13 PRO 86 HD2 0.02 -0.02 -0.26 -0.04 3.68 3.38 9pcyA13 PRO 86 HD3 -0.01 0.12 0.00 -0.04 3.65 3.72 9pcyA13 HIS 87 H 0.07 0.52 -0.52 -0.55 8.41 7.93 9pcyA13 HIS 87 HA 0.05 0.09 0.75 -0.75 4.63 4.76 9pcyA13 HIS 87 HB2 0.10 0.04 0.04 -0.04 3.26 3.41 9pcyA13 HIS 87 HB3 0.06 -0.06 0.17 -0.04 3.20 3.33 9pcyA13 HIS 87 HD2 0.02 -0.08 0.07 -0.04 6.97 6.93 9pcyA13 HIS 87 HE1 -0.17 0.17 -0.09 -0.04 7.75 7.62 9pcyA13 GLN 88 H 0.11 0.57 0.11 -0.55 8.47 8.72 9pcyA13 GLN 88 HA 0.13 0.08 0.33 -0.75 4.36 4.14 9pcyA13 GLN 88 HB2 -0.13 -0.02 -0.05 -0.04 2.15 1.91 9pcyA13 GLN 88 HB3 0.20 0.01 -0.14 -0.04 2.02 2.05 9pcyA13 GLN 88 HG2 0.03 0.17 0.14 -0.04 2.40 2.70 9pcyA13 GLN 88 HG3 -0.06 -0.01 -0.11 -0.04 2.39 2.17 9pcyA13 GLN 88 HE21 -0.44 -0.00 -0.09 -0.04 6.97 6.39 9pcyA13 GLN 88 HE22 -0.36 -0.03 -0.07 -0.04 7.69 7.19 9pcyA13 GLY 89 H 0.04 0.19 -0.15 -0.55 8.43 7.96 9pcyA13 GLY 89 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 9pcyA13 GLY 89 HA3 0.02 0.05 0.24 -0.51 4.01 3.82 9pcyA13 ALA 90 H 0.09 0.14 -0.62 -0.55 8.40 7.47 9pcyA13 ALA 90 HA 0.04 0.09 0.59 -0.75 4.34 4.31 9pcyA13 ALA 90 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 9pcyA13 GLY 91 H 0.05 0.45 -0.50 -0.55 8.43 7.88 9pcyA13 GLY 91 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 9pcyA13 GLY 91 HA3 0.04 0.03 0.49 -0.51 4.01 4.06 9pcyA13 MET 92 H 0.13 0.49 -0.12 -0.55 8.47 8.42 9pcyA13 MET 92 HA 0.18 0.21 0.66 -0.75 4.52 4.82 9pcyA13 MET 92 HB2 0.12 0.09 0.05 -0.04 2.15 2.36 9pcyA13 MET 92 HB3 0.23 -0.12 0.02 -0.04 2.03 2.13 9pcyA13 MET 92 HG2 0.04 -0.12 -0.14 -0.04 2.63 2.38 9pcyA13 MET 92 HG3 0.08 0.07 -0.29 -0.04 2.56 2.37 9pcyA13 MET 92 HE3 -0.80 -0.02 -0.37 -0.04 2.10 0.87 9pcyA13 VAL 93 H 0.16 0.60 0.23 -0.55 8.24 8.68 9pcyA13 VAL 93 HA 0.16 0.04 0.97 -0.75 4.13 4.55 9pcyA13 VAL 93 HB -0.04 0.07 0.21 -0.04 2.12 2.32 9pcyA13 VAL 93 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 9pcyA13 VAL 93 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 9pcyA13 GLY 94 H -0.55 0.76 0.43 -0.55 8.43 8.52 9pcyA13 GLY 94 HA2 -0.35 -0.00 0.44 -0.51 4.01 3.59 9pcyA13 GLY 94 HA3 -0.92 0.09 0.40 -0.51 4.01 3.07 9pcyA13 LYS 95 H -0.36 0.87 0.42 -0.55 8.42 8.79 9pcyA13 LYS 95 HA -0.45 0.15 0.92 -0.75 4.32 4.18 9pcyA13 LYS 95 HB2 -0.22 0.04 -0.25 -0.04 1.87 1.40 9pcyA13 LYS 95 HB3 -0.11 -0.09 0.02 -0.04 1.79 1.56 9pcyA13 LYS 95 HG2 -0.04 -0.05 -0.10 -0.04 1.46 1.24 9pcyA13 LYS 95 HG3 -0.04 0.14 -0.08 -0.04 1.46 1.44 9pcyA13 LYS 95 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.55 9pcyA13 LYS 95 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 9pcyA13 LYS 95 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 9pcyA13 LYS 95 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.82 9pcyA13 VAL 96 H 0.04 0.76 0.37 -0.55 8.24 8.86 9pcyA13 VAL 96 HA -0.42 0.13 0.76 -0.75 4.13 3.85 9pcyA13 VAL 96 HB -0.55 0.10 -0.25 -0.04 2.12 1.38 9pcyA13 VAL 96 HG13 0.14 0.01 -0.08 -0.04 0.97 1.01 9pcyA13 VAL 96 HG23 -0.80 -0.02 -0.28 -0.04 0.95 -0.19 9pcyA13 THR 97 H -0.21 0.59 0.29 -0.55 8.28 8.39 9pcyA13 THR 97 HA 0.02 0.12 0.83 -0.75 4.39 4.61 9pcyA13 THR 97 HB -0.02 -0.11 0.28 -0.04 4.32 4.43 9pcyA13 THR 97 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 9pcyA13 VAL 98 H 0.07 0.72 0.34 -0.55 8.24 8.82 9pcyA13 VAL 98 HA -0.04 0.18 0.61 -0.75 4.13 4.12 9pcyA13 VAL 98 HB 0.17 -0.01 0.24 -0.04 2.12 2.47 9pcyA13 VAL 98 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 9pcyA13 VAL 98 HG23 -0.29 -0.00 -0.07 -0.04 0.95 0.55 9pcyA13 ASN 99 H -0.00 0.74 0.33 -0.55 8.53 9.05 9pcyA13 ASN 99 HA 0.02 0.10 0.55 -0.75 4.76 4.68 9pcyA13 ASN 99 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 9pcyA13 ASN 99 HB3 0.01 0.05 -0.37 -0.04 2.79 2.44 9pcyA13 ASN 99 HD21 -0.00 0.41 0.07 -0.04 7.03 7.47 9pcyA13 ASN 99 HD22 0.01 -0.10 -0.10 -0.04 7.74 7.51