============================================================================= 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 -2.841 -0.066 3.352 -99.200 -91.000 PHE 19 1.000 3.625 -6.407 3.616 -99.200 -91.000 PHE 29 1.000 -0.222 -2.719 -1.243 -99.200 -91.000 PHE 35 1.000 -15.747 -0.832 -1.635 -99.200 -91.000 HIS 37 0.900 -9.744 0.835 1.433 -99.200 -91.000 PHE 41 1.000 4.689 2.029 -1.369 -99.200 -91.000 TYR 70 0.840 -0.691 0.272 -6.857 -99.200 -91.000 TYR 80 0.840 10.636 0.765 -0.333 -99.200 -91.000 PHE 82 1.000 1.908 -0.371 3.174 -99.200 -91.000 TYR 83 0.840 0.261 8.317 2.703 -99.200 -91.000 HIS 87 0.900 -10.613 5.375 3.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9pcyA16 LEU 1 H -0.08 0.00 0.18 -0.55 8.37 7.92 9pcyA16 LEU 1 HA -0.11 -0.12 0.21 -0.75 4.35 3.58 9pcyA16 LEU 1 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.54 9pcyA16 LEU 1 HB3 -0.13 0.01 -0.00 -0.04 1.64 1.48 9pcyA16 LEU 1 HG -0.21 -0.06 0.02 -0.04 1.64 1.35 9pcyA16 LEU 1 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 9pcyA16 LEU 1 HD23 -0.67 -0.01 -0.38 -0.04 0.89 -0.21 9pcyA16 GLU 2 H -0.14 0.11 0.10 -0.55 8.60 8.12 9pcyA16 GLU 2 HA -0.15 0.19 0.77 -0.75 4.29 4.35 9pcyA16 GLU 2 HB2 -0.09 -0.03 0.13 -0.04 2.09 2.06 9pcyA16 GLU 2 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.92 9pcyA16 GLU 2 HG2 -0.07 0.05 -0.03 -0.04 2.34 2.25 9pcyA16 GLU 2 HG3 -0.07 -0.06 -0.04 -0.04 2.34 2.13 9pcyA16 VAL 3 H -0.19 0.75 0.33 -0.55 8.24 8.59 9pcyA16 VAL 3 HA -0.12 0.33 0.85 -0.75 4.13 4.43 9pcyA16 VAL 3 HB -0.40 -0.09 -0.07 -0.04 2.12 1.52 9pcyA16 VAL 3 HG13 0.31 0.01 -0.38 -0.04 0.97 0.87 9pcyA16 VAL 3 HG23 -0.54 0.01 -0.33 -0.04 0.95 0.05 9pcyA16 LEU 4 H 0.03 0.77 0.25 -0.55 8.37 8.88 9pcyA16 LEU 4 HA 0.05 0.25 0.84 -0.75 4.35 4.73 9pcyA16 LEU 4 HB2 0.03 -0.05 0.15 -0.04 1.64 1.73 9pcyA16 LEU 4 HB3 0.04 0.05 -0.01 -0.04 1.64 1.67 9pcyA16 LEU 4 HG -0.01 0.06 -0.03 -0.04 1.64 1.63 9pcyA16 LEU 4 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 9pcyA16 LEU 4 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 9pcyA16 LEU 5 H 0.05 0.75 0.24 -0.55 8.37 8.87 9pcyA16 LEU 5 HA -0.27 0.08 0.66 -0.75 4.35 4.06 9pcyA16 LEU 5 HB2 -0.03 -0.16 0.15 -0.04 1.64 1.57 9pcyA16 LEU 5 HB3 -1.07 0.07 -0.06 -0.04 1.64 0.54 9pcyA16 LEU 5 HG -0.30 -0.04 -0.18 -0.04 1.64 1.08 9pcyA16 LEU 5 HD13 -0.28 -0.00 -0.28 -0.04 0.93 0.32 9pcyA16 LEU 5 HD23 0.11 0.00 -0.45 -0.04 0.89 0.52 9pcyA16 GLY 6 H -0.08 0.63 0.30 -0.55 8.43 8.73 9pcyA16 GLY 6 HA2 0.00 0.24 0.43 -0.51 4.01 4.17 9pcyA16 GLY 6 HA3 0.07 0.11 0.69 -0.51 4.01 4.38 9pcyA16 SER 7 H 0.01 0.25 -0.00 -0.55 8.46 8.18 9pcyA16 SER 7 HA 0.02 0.19 0.49 -0.75 4.49 4.44 9pcyA16 SER 7 HB2 0.02 0.02 0.17 -0.04 3.95 4.12 9pcyA16 SER 7 HB3 0.03 0.07 0.01 -0.04 3.93 3.99 9pcyA16 GLY 8 H 0.03 0.54 -0.87 -0.55 8.43 7.59 9pcyA16 GLY 8 HA2 0.03 0.10 0.25 -0.51 4.01 3.87 9pcyA16 GLY 8 HA3 0.02 0.12 0.38 -0.51 4.01 4.01 9pcyA16 ASP 9 H 0.00 0.74 -0.18 -0.55 8.40 8.41 9pcyA16 ASP 9 HA -0.01 0.12 0.32 -0.75 4.63 4.31 9pcyA16 ASP 9 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 9pcyA16 ASP 9 HB3 -0.00 0.05 0.13 -0.04 2.70 2.84 9pcyA16 GLY 10 H -0.02 0.43 -0.91 -0.55 8.43 7.38 9pcyA16 GLY 10 HA2 -0.06 -0.07 -0.01 -0.51 4.01 3.36 9pcyA16 GLY 10 HA3 -0.08 0.07 0.26 -0.51 4.01 3.75 9pcyA16 SER 11 H -0.02 -0.08 -0.86 -0.55 8.46 6.96 9pcyA16 SER 11 HA -0.04 0.13 0.43 -0.75 4.49 4.26 9pcyA16 SER 11 HB2 -0.01 0.09 0.00 -0.04 3.95 3.99 9pcyA16 SER 11 HB3 -0.00 -0.13 -0.02 -0.04 3.93 3.73 9pcyA16 LEU 12 H -0.06 0.15 0.12 -0.55 8.37 8.04 9pcyA16 LEU 12 HA -0.06 0.17 0.42 -0.75 4.35 4.13 9pcyA16 LEU 12 HB2 -0.07 0.01 0.21 -0.04 1.64 1.76 9pcyA16 LEU 12 HB3 -0.16 -0.00 0.14 -0.04 1.64 1.58 9pcyA16 LEU 12 HG -0.17 -0.05 0.14 -0.04 1.64 1.53 9pcyA16 LEU 12 HD13 -0.21 -0.01 0.08 -0.04 0.93 0.74 9pcyA16 LEU 12 HD23 -0.59 0.01 0.01 -0.04 0.89 0.27 9pcyA16 VAL 13 H -0.03 0.53 0.10 -0.55 8.24 8.30 9pcyA16 VAL 13 HA 0.11 0.18 0.77 -0.75 4.13 4.44 9pcyA16 VAL 13 HB 0.06 0.11 -0.15 -0.04 2.12 2.10 9pcyA16 VAL 13 HG13 0.03 -0.06 -0.22 -0.04 0.97 0.68 9pcyA16 VAL 13 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.88 9pcyA16 PHE 14 H 0.38 0.24 0.10 -0.55 8.34 8.50 9pcyA16 PHE 14 HA 0.09 0.13 0.58 -0.75 4.62 4.67 9pcyA16 PHE 14 HB2 0.25 0.01 0.06 -0.04 3.15 3.43 9pcyA16 PHE 14 HB3 0.35 0.17 -0.20 -0.04 3.06 3.34 9pcyA16 PHE 14 HD2 0.28 0.06 -0.26 -0.04 7.28 7.31 9pcyA16 PHE 14 HE2 -0.10 0.05 -0.31 -0.04 7.38 6.97 9pcyA16 PHE 14 HZ 0.00 0.02 -0.34 -0.04 7.32 6.97 9pcyA16 VAL 15 H 0.17 0.68 0.12 -0.55 8.24 8.66 9pcyA16 VAL 15 HA 0.10 0.03 0.78 -0.75 4.13 4.29 9pcyA16 VAL 15 HB 0.04 0.03 0.15 -0.04 2.12 2.31 9pcyA16 VAL 15 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 9pcyA16 VAL 15 HG23 0.06 0.00 -0.29 -0.04 0.95 0.68 9pcyA16 PRO 16 HA 0.07 0.02 0.36 -0.51 4.44 4.38 9pcyA16 PRO 16 HB2 0.10 0.11 -0.13 -0.04 2.28 2.31 9pcyA16 PRO 16 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 9pcyA16 PRO 16 HG2 -0.70 0.01 -0.16 -0.04 2.03 1.15 9pcyA16 PRO 16 HG3 -0.43 0.02 -0.00 -0.04 2.03 1.58 9pcyA16 PRO 16 HD2 -0.28 0.12 0.35 -0.04 3.68 3.83 9pcyA16 PRO 16 HD3 -0.16 0.10 0.21 -0.04 3.65 3.76 9pcyA16 SER 17 H 0.15 0.04 0.18 -0.55 8.46 8.28 9pcyA16 SER 17 HA 0.26 0.12 0.66 -0.75 4.49 4.78 9pcyA16 SER 17 HB2 0.08 -0.10 0.22 -0.04 3.95 4.11 9pcyA16 SER 17 HB3 0.08 0.14 0.25 -0.04 3.93 4.36 9pcyA16 GLU 18 H 0.15 0.09 0.18 -0.55 8.60 8.46 9pcyA16 GLU 18 HA 0.03 0.29 1.05 -0.75 4.29 4.90 9pcyA16 GLU 18 HB2 0.05 -0.04 0.15 -0.04 2.09 2.21 9pcyA16 GLU 18 HB3 0.02 0.05 0.07 -0.04 1.99 2.08 9pcyA16 GLU 18 HG2 -0.09 0.02 -0.03 -0.04 2.34 2.20 9pcyA16 GLU 18 HG3 -0.02 -0.05 -0.14 -0.04 2.34 2.09 9pcyA16 PHE 19 H -0.07 0.74 0.39 -0.55 8.34 8.86 9pcyA16 PHE 19 HA 0.03 0.08 0.52 -0.75 4.62 4.49 9pcyA16 PHE 19 HB2 0.02 -0.03 0.12 -0.04 3.15 3.23 9pcyA16 PHE 19 HB3 0.04 0.10 -0.23 -0.04 3.06 2.93 9pcyA16 PHE 19 HD2 0.07 -0.02 -0.57 -0.04 7.28 6.71 9pcyA16 PHE 19 HE2 0.09 0.06 -0.27 -0.04 7.38 7.22 9pcyA16 PHE 19 HZ -0.18 -0.01 -0.24 -0.04 7.32 6.85 9pcyA16 SER 20 H 0.29 0.29 0.21 -0.55 8.46 8.70 9pcyA16 SER 20 HA 0.02 0.13 0.94 -0.75 4.49 4.83 9pcyA16 SER 20 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 9pcyA16 SER 20 HB3 0.05 -0.01 -0.07 -0.04 3.93 3.86 9pcyA16 VAL 21 H 0.05 0.75 0.33 -0.55 8.24 8.82 9pcyA16 VAL 21 HA 0.07 0.12 0.70 -0.75 4.13 4.27 9pcyA16 VAL 21 HB 0.05 0.09 0.02 -0.04 2.12 2.25 9pcyA16 VAL 21 HG13 0.19 -0.00 -0.14 -0.04 0.97 0.98 9pcyA16 VAL 21 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 9pcyA16 PRO 22 HA 0.01 0.07 0.55 -0.51 4.44 4.57 9pcyA16 PRO 22 HB2 0.00 0.12 0.03 -0.04 2.28 2.39 9pcyA16 PRO 22 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 9pcyA16 PRO 22 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 9pcyA16 PRO 22 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 9pcyA16 PRO 22 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 9pcyA16 PRO 22 HD3 0.02 0.12 0.18 -0.04 3.65 3.94 9pcyA16 SER 23 H 0.01 0.45 0.14 -0.55 8.46 8.51 9pcyA16 SER 23 HA -0.01 0.09 0.37 -0.75 4.49 4.19 9pcyA16 SER 23 HB2 0.00 -0.11 0.14 -0.04 3.95 3.95 9pcyA16 SER 23 HB3 0.00 0.17 0.09 -0.04 3.93 4.15 9pcyA16 GLY 24 H -0.03 0.70 0.36 -0.55 8.43 8.91 9pcyA16 GLY 24 HA2 -0.03 -0.10 0.14 -0.51 4.01 3.52 9pcyA16 GLY 24 HA3 -0.02 0.07 0.54 -0.51 4.01 4.09 9pcyA16 GLU 25 H -0.02 0.54 -0.22 -0.55 8.60 8.36 9pcyA16 GLU 25 HA -0.02 0.00 0.51 -0.75 4.29 4.02 9pcyA16 GLU 25 HB2 -0.00 0.11 0.08 -0.04 2.09 2.23 9pcyA16 GLU 25 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 9pcyA16 GLU 25 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 9pcyA16 GLU 25 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 9pcyA16 LYS 26 H -0.03 0.06 0.19 -0.55 8.42 8.08 9pcyA16 LYS 26 HA -0.05 0.13 0.72 -0.75 4.32 4.36 9pcyA16 LYS 26 HB2 -0.06 0.06 0.06 -0.04 1.87 1.89 9pcyA16 LYS 26 HB3 -0.05 0.00 0.07 -0.04 1.79 1.78 9pcyA16 LYS 26 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.44 9pcyA16 LYS 26 HG3 -0.05 -0.00 -0.10 -0.04 1.46 1.26 9pcyA16 LYS 26 HD2 -0.05 0.01 -0.11 -0.04 1.69 1.50 9pcyA16 LYS 26 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 9pcyA16 LYS 26 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 9pcyA16 LYS 26 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 9pcyA16 ILE 27 H -0.07 0.78 0.36 -0.55 8.25 8.77 9pcyA16 ILE 27 HA -0.17 0.26 0.83 -0.75 4.18 4.34 9pcyA16 ILE 27 HB -0.06 -0.05 -0.03 -0.04 1.89 1.71 9pcyA16 ILE 27 HG12 0.05 0.07 -0.33 -0.04 1.49 1.24 9pcyA16 ILE 27 HG13 -0.02 -0.02 -0.38 -0.04 1.21 0.75 9pcyA16 ILE 27 HG23 -0.66 -0.00 -0.19 -0.04 0.93 0.04 9pcyA16 ILE 27 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 9pcyA16 VAL 28 H -0.25 0.81 0.23 -0.55 8.24 8.48 9pcyA16 VAL 28 HA -0.06 0.13 0.75 -0.75 4.13 4.20 9pcyA16 VAL 28 HB -0.10 -0.02 0.07 -0.04 2.12 2.03 9pcyA16 VAL 28 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 9pcyA16 VAL 28 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 9pcyA16 PHE 29 H 0.22 0.76 0.12 -0.55 8.34 8.90 9pcyA16 PHE 29 HA 0.06 0.23 0.71 -0.75 4.62 4.86 9pcyA16 PHE 29 HB2 0.21 0.02 0.21 -0.04 3.15 3.55 9pcyA16 PHE 29 HB3 0.13 -0.02 -0.05 -0.04 3.06 3.07 9pcyA16 PHE 29 HD2 0.17 0.11 -0.15 -0.04 7.28 7.38 9pcyA16 PHE 29 HE2 -0.27 0.01 -0.19 -0.04 7.38 6.89 9pcyA16 PHE 29 HZ -0.75 -0.01 -0.20 -0.04 7.32 6.31 9pcyA16 LYS 30 H 0.09 0.71 0.35 -0.55 8.42 9.01 9pcyA16 LYS 30 HA 0.08 0.17 0.60 -0.75 4.32 4.41 9pcyA16 LYS 30 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.77 9pcyA16 LYS 30 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 9pcyA16 LYS 30 HG2 0.04 0.04 -0.31 -0.04 1.46 1.19 9pcyA16 LYS 30 HG3 0.03 0.21 -0.12 -0.04 1.46 1.54 9pcyA16 LYS 30 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 9pcyA16 LYS 30 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.52 9pcyA16 LYS 30 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 9pcyA16 LYS 30 HE3 0.01 0.09 0.02 -0.04 2.99 3.07 9pcyA16 ASN 31 H 0.06 0.77 0.14 -0.55 8.53 8.95 9pcyA16 ASN 31 HA 0.15 0.02 0.49 -0.75 4.76 4.66 9pcyA16 ASN 31 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 9pcyA16 ASN 31 HB3 -0.02 -0.16 0.15 -0.04 2.79 2.72 9pcyA16 ASN 31 HD21 -0.35 0.36 -0.75 -0.04 7.03 6.25 9pcyA16 ASN 31 HD22 -1.06 0.16 -0.51 -0.04 7.74 6.29 9pcyA16 ASN 32 H 0.16 0.50 0.33 -0.55 8.53 8.98 9pcyA16 ASN 32 HA 0.10 0.08 0.83 -0.75 4.76 5.02 9pcyA16 ASN 32 HB2 0.07 -0.05 -0.04 -0.04 2.88 2.81 9pcyA16 ASN 32 HB3 0.08 0.16 0.03 -0.04 2.79 3.02 9pcyA16 ASN 32 HD21 0.04 0.53 0.11 -0.04 7.03 7.67 9pcyA16 ASN 32 HD22 0.03 -0.10 -0.01 -0.04 7.74 7.63 9pcyA16 ALA 33 H 0.20 0.67 0.42 -0.55 8.40 9.15 9pcyA16 ALA 33 HA 0.11 0.10 0.59 -0.75 4.34 4.39 9pcyA16 ALA 33 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 9pcyA16 GLY 34 H -0.34 0.15 0.15 -0.55 8.43 7.85 9pcyA16 GLY 34 HA2 -0.24 0.06 0.34 -0.51 4.01 3.66 9pcyA16 GLY 34 HA3 -0.06 0.15 0.31 -0.51 4.01 3.90 9pcyA16 PHE 35 H -0.56 -0.12 -0.35 -0.55 8.34 6.75 9pcyA16 PHE 35 HA -1.27 0.15 0.07 -0.75 4.62 2.82 9pcyA16 PHE 35 HB2 -0.14 0.06 0.01 -0.04 3.15 3.04 9pcyA16 PHE 35 HB3 -0.12 -0.03 -0.21 -0.04 3.06 2.66 9pcyA16 PHE 35 HD2 -0.02 -0.03 -0.31 -0.04 7.28 6.88 9pcyA16 PHE 35 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 9pcyA16 PHE 35 HZ -0.01 -0.06 0.02 -0.04 7.32 7.24 9pcyA16 PRO 36 HA 0.07 0.18 0.43 -0.51 4.44 4.61 9pcyA16 PRO 36 HB2 -0.01 0.01 -0.12 -0.04 2.28 2.12 9pcyA16 PRO 36 HB3 0.04 -0.05 -0.00 -0.04 2.02 1.97 9pcyA16 PRO 36 HG2 -0.06 0.01 -0.01 -0.04 2.03 1.93 9pcyA16 PRO 36 HG3 -0.00 -0.01 0.02 -0.04 2.03 2.00 9pcyA16 PRO 36 HD2 0.03 0.13 0.28 -0.04 3.68 4.07 9pcyA16 PRO 36 HD3 0.09 0.03 0.16 -0.04 3.65 3.90 9pcyA16 HIS 37 H 0.06 0.66 0.28 -0.55 8.41 8.87 9pcyA16 HIS 37 HA 0.00 0.11 0.69 -0.75 4.63 4.68 9pcyA16 HIS 37 HB2 0.00 -0.04 -0.07 -0.04 3.26 3.11 9pcyA16 HIS 37 HB3 -0.10 0.01 -0.02 -0.04 3.20 3.04 9pcyA16 HIS 37 HD2 0.12 -0.10 -0.20 -0.04 6.97 6.74 9pcyA16 HIS 37 HE1 -0.12 -0.01 -0.21 -0.04 7.75 7.37 9pcyA16 ASN 38 H 0.00 0.33 0.24 -0.55 8.53 8.56 9pcyA16 ASN 38 HA -0.14 0.08 0.46 -0.75 4.76 4.41 9pcyA16 ASN 38 HB2 -0.20 -0.04 0.08 -0.04 2.88 2.68 9pcyA16 ASN 38 HB3 -0.10 0.13 0.05 -0.04 2.79 2.83 9pcyA16 ASN 38 HD21 -0.08 0.70 -0.10 -0.04 7.03 7.52 9pcyA16 ASN 38 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 9pcyA16 VAL 39 H -0.38 0.22 0.11 -0.55 8.24 7.64 9pcyA16 VAL 39 HA -0.22 0.25 0.83 -0.75 4.13 4.23 9pcyA16 VAL 39 HB -0.46 0.02 0.09 -0.04 2.12 1.73 9pcyA16 VAL 39 HG13 -1.11 0.00 -0.20 -0.04 0.97 -0.38 9pcyA16 VAL 39 HG23 -0.80 0.03 -0.28 -0.04 0.95 -0.14 9pcyA16 VAL 40 H -0.44 0.81 0.34 -0.55 8.24 8.40 9pcyA16 VAL 40 HA -0.22 0.09 0.91 -0.75 4.13 4.15 9pcyA16 VAL 40 HB -1.43 -0.02 0.04 -0.04 2.12 0.68 9pcyA16 VAL 40 HG13 -0.18 0.02 -0.06 -0.04 0.97 0.72 9pcyA16 VAL 40 HG23 -0.22 0.04 -0.11 -0.04 0.95 0.62 9pcyA16 PHE 41 H 0.13 0.16 0.10 -0.55 8.34 8.18 9pcyA16 PHE 41 HA 0.11 0.22 0.83 -0.75 4.62 5.03 9pcyA16 PHE 41 HB2 0.08 -0.05 0.02 -0.04 3.15 3.16 9pcyA16 PHE 41 HB3 0.16 0.09 -0.12 -0.04 3.06 3.15 9pcyA16 PHE 41 HD2 0.17 0.04 -0.39 -0.04 7.28 7.06 9pcyA16 PHE 41 HE2 0.13 0.13 -0.19 -0.04 7.38 7.40 9pcyA16 PHE 41 HZ 0.04 -0.00 -0.19 -0.04 7.32 7.13 9pcyA16 ASP 42 H 0.26 0.80 0.22 -0.55 8.40 9.13 9pcyA16 ASP 42 HA 0.32 -0.00 0.43 -0.75 4.63 4.62 9pcyA16 ASP 42 HB2 0.22 0.07 0.00 -0.04 2.71 2.96 9pcyA16 ASP 42 HB3 0.13 0.09 0.20 -0.04 2.70 3.08 9pcyA16 GLU 43 H 0.16 0.22 0.23 -0.55 8.60 8.67 9pcyA16 GLU 43 HA 0.08 0.04 0.28 -0.75 4.29 3.93 9pcyA16 GLU 43 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 9pcyA16 GLU 43 HB3 0.08 0.02 0.15 -0.04 1.99 2.20 9pcyA16 GLU 43 HG2 0.04 0.03 -0.09 -0.04 2.34 2.28 9pcyA16 GLU 43 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 9pcyA16 ASP 44 H 0.05 -0.04 -0.42 -0.55 8.40 7.44 9pcyA16 ASP 44 HA 0.00 0.13 0.69 -0.75 4.63 4.70 9pcyA16 ASP 44 HB2 0.01 -0.06 0.08 -0.04 2.71 2.71 9pcyA16 ASP 44 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 9pcyA16 GLU 45 H 0.03 -0.03 -0.03 -0.55 8.60 8.03 9pcyA16 GLU 45 HA -0.01 0.11 0.54 -0.75 4.29 4.17 9pcyA16 GLU 45 HB2 0.04 -0.03 0.27 -0.04 2.09 2.33 9pcyA16 GLU 45 HB3 0.01 0.02 0.19 -0.04 1.99 2.17 9pcyA16 GLU 45 HG2 0.01 -0.09 0.05 -0.04 2.34 2.27 9pcyA16 GLU 45 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 9pcyA16 ILE 46 H -0.06 0.74 -0.15 -0.55 8.25 8.23 9pcyA16 ILE 46 HA -0.34 0.15 0.49 -0.75 4.18 3.72 9pcyA16 ILE 46 HB -0.41 -0.00 -0.06 -0.04 1.89 1.38 9pcyA16 ILE 46 HG12 -0.00 0.04 -0.51 -0.04 1.49 0.98 9pcyA16 ILE 46 HG13 -0.09 -0.00 -0.38 -0.04 1.21 0.70 9pcyA16 ILE 46 HG23 0.14 -0.01 -0.20 -0.04 0.93 0.82 9pcyA16 ILE 46 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.65 9pcyA16 PRO 47 HA -0.14 0.01 0.43 -0.51 4.44 4.23 9pcyA16 PRO 47 HB2 -0.16 -0.10 0.07 -0.04 2.28 2.05 9pcyA16 PRO 47 HB3 -0.10 0.06 0.06 -0.04 2.02 2.00 9pcyA16 PRO 47 HG2 -0.27 0.12 -0.11 -0.04 2.03 1.73 9pcyA16 PRO 47 HG3 -0.22 0.01 0.08 -0.04 2.03 1.85 9pcyA16 PRO 47 HD2 -1.19 0.05 0.06 -0.04 3.68 2.56 9pcyA16 PRO 47 HD3 -1.07 0.14 -0.06 -0.04 3.65 2.62 9pcyA16 ALA 48 H -0.07 0.12 0.30 -0.55 8.40 8.20 9pcyA16 ALA 48 HA -0.04 0.07 0.44 -0.75 4.34 4.05 9pcyA16 ALA 48 HB3 -0.03 0.01 0.19 -0.04 1.41 1.54 9pcyA16 GLY 49 H -0.03 0.20 0.21 -0.55 8.43 8.26 9pcyA16 GLY 49 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.78 9pcyA16 GLY 49 HA3 -0.02 0.14 0.67 -0.51 4.01 4.30 9pcyA16 VAL 50 H -0.05 0.72 0.10 -0.55 8.24 8.46 9pcyA16 VAL 50 HA -0.00 0.02 0.53 -0.75 4.13 3.92 9pcyA16 VAL 50 HB -0.09 0.10 0.09 -0.04 2.12 2.17 9pcyA16 VAL 50 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.81 9pcyA16 VAL 50 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 9pcyA16 ASP 51 H 0.01 0.19 0.21 -0.55 8.40 8.25 9pcyA16 ASP 51 HA 0.01 0.05 0.44 -0.75 4.63 4.38 9pcyA16 ASP 51 HB2 0.01 0.11 0.16 -0.04 2.71 2.94 9pcyA16 ASP 51 HB3 0.01 0.02 0.23 -0.04 2.70 2.92 9pcyA16 ALA 52 H 0.03 0.28 0.28 -0.55 8.40 8.45 9pcyA16 ALA 52 HA 0.07 0.09 0.28 -0.75 4.34 4.03 9pcyA16 ALA 52 HB3 0.09 0.05 0.09 -0.04 1.41 1.59 9pcyA16 VAL 53 H 0.04 0.05 -0.26 -0.55 8.24 7.52 9pcyA16 VAL 53 HA 0.05 0.10 0.35 -0.75 4.13 3.88 9pcyA16 VAL 53 HB 0.03 -0.01 0.01 -0.04 2.12 2.10 9pcyA16 VAL 53 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 9pcyA16 VAL 53 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 9pcyA16 LYS 54 H 0.03 0.41 -0.32 -0.55 8.42 7.98 9pcyA16 LYS 54 HA 0.04 0.10 0.51 -0.75 4.32 4.22 9pcyA16 LYS 54 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 9pcyA16 LYS 54 HB3 0.02 -0.09 0.11 -0.04 1.79 1.79 9pcyA16 LYS 54 HG2 0.01 0.13 0.01 -0.04 1.46 1.57 9pcyA16 LYS 54 HG3 0.00 0.03 -0.25 -0.04 1.46 1.19 9pcyA16 LYS 54 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 9pcyA16 LYS 54 HD3 0.01 -0.08 0.07 -0.04 1.68 1.64 9pcyA16 LYS 54 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 9pcyA16 LYS 54 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 9pcyA16 ILE 55 H 0.03 0.18 -0.16 -0.55 8.25 7.76 9pcyA16 ILE 55 HA 0.03 0.09 0.61 -0.75 4.18 4.15 9pcyA16 ILE 55 HB -0.69 -0.03 -0.04 -0.04 1.89 1.09 9pcyA16 ILE 55 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 9pcyA16 ILE 55 HG13 0.04 0.04 0.00 -0.04 1.21 1.26 9pcyA16 ILE 55 HG23 -0.16 -0.00 -0.07 -0.04 0.93 0.65 9pcyA16 ILE 55 HD13 -0.37 -0.02 -0.13 -0.04 0.88 0.32 9pcyA16 SER 56 H 0.15 0.47 0.05 -0.55 8.46 8.58 9pcyA16 SER 56 HA 0.22 0.11 0.63 -0.75 4.49 4.70 9pcyA16 SER 56 HB2 0.08 -0.02 -0.00 -0.04 3.95 3.96 9pcyA16 SER 56 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 9pcyA16 MET 57 H -0.21 0.64 0.36 -0.55 8.47 8.72 9pcyA16 MET 57 HA -0.14 0.14 0.59 -0.75 4.52 4.36 9pcyA16 MET 57 HB2 -0.32 -0.13 0.03 -0.04 2.15 1.70 9pcyA16 MET 57 HB3 -0.25 0.07 -0.04 -0.04 2.03 1.77 9pcyA16 MET 57 HG2 -0.83 0.04 0.02 -0.04 2.63 1.82 9pcyA16 MET 57 HG3 -1.31 0.11 0.11 -0.04 2.56 1.44 9pcyA16 MET 57 HE3 -0.18 0.04 -0.10 -0.04 2.10 1.82 9pcyA16 PRO 58 HA -0.02 0.04 0.47 -0.51 4.44 4.41 9pcyA16 PRO 58 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.22 9pcyA16 PRO 58 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 9pcyA16 PRO 58 HG2 -0.03 -0.06 0.16 -0.04 2.03 2.05 9pcyA16 PRO 58 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 9pcyA16 PRO 58 HD2 -0.07 0.07 0.22 -0.04 3.68 3.86 9pcyA16 PRO 58 HD3 -0.02 0.26 0.23 -0.04 3.65 4.08 9pcyA16 GLU 59 H -0.02 0.13 0.20 -0.55 8.60 8.36 9pcyA16 GLU 59 HA -0.04 0.06 0.26 -0.75 4.29 3.81 9pcyA16 GLU 59 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 9pcyA16 GLU 59 HB3 0.03 0.01 0.02 -0.04 1.99 2.00 9pcyA16 GLU 59 HG2 0.08 -0.00 0.03 -0.04 2.34 2.41 9pcyA16 GLU 59 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 9pcyA16 GLU 60 H -0.02 -0.03 -0.45 -0.55 8.60 7.56 9pcyA16 GLU 60 HA -0.02 0.09 0.50 -0.75 4.29 4.10 9pcyA16 GLU 60 HB2 -0.01 -0.07 0.02 -0.04 2.09 2.00 9pcyA16 GLU 60 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 9pcyA16 GLU 60 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 9pcyA16 GLU 60 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 9pcyA16 GLU 61 H -0.04 0.44 -0.03 -0.55 8.60 8.43 9pcyA16 GLU 61 HA -0.03 0.05 0.58 -0.75 4.29 4.13 9pcyA16 GLU 61 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 9pcyA16 GLU 61 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 9pcyA16 GLU 61 HG2 -0.02 -0.09 0.02 -0.04 2.34 2.20 9pcyA16 GLU 61 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 9pcyA16 LEU 62 H -0.04 0.18 0.17 -0.55 8.37 8.14 9pcyA16 LEU 62 HA -0.06 0.09 0.55 -0.75 4.35 4.18 9pcyA16 LEU 62 HB2 -0.02 -0.01 -0.16 -0.04 1.64 1.40 9pcyA16 LEU 62 HB3 -0.04 0.08 -0.26 -0.04 1.64 1.38 9pcyA16 LEU 62 HG -0.04 0.12 -0.49 -0.04 1.64 1.20 9pcyA16 LEU 62 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 9pcyA16 LEU 62 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.60 9pcyA16 LEU 63 H -0.02 0.79 0.35 -0.55 8.37 8.95 9pcyA16 LEU 63 HA -0.04 0.00 0.64 -0.75 4.35 4.20 9pcyA16 LEU 63 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 9pcyA16 LEU 63 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 9pcyA16 LEU 63 HG 0.00 0.02 0.04 -0.04 1.64 1.66 9pcyA16 LEU 63 HD13 0.10 0.01 -0.16 -0.04 0.93 0.85 9pcyA16 LEU 63 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.74 9pcyA16 ASN 64 H -0.11 0.04 0.21 -0.55 8.53 8.13 9pcyA16 ASN 64 HA -0.17 0.11 0.80 -0.75 4.76 4.75 9pcyA16 ASN 64 HB2 -0.04 0.05 -0.08 -0.04 2.88 2.77 9pcyA16 ASN 64 HB3 -0.09 -0.04 0.10 -0.04 2.79 2.72 9pcyA16 ASN 64 HD21 -0.06 -0.03 -0.16 -0.04 7.03 6.74 9pcyA16 ASN 64 HD22 0.07 0.00 -0.10 -0.04 7.74 7.67 9pcyA16 ALA 65 H -0.18 -0.04 0.17 -0.55 8.40 7.80 9pcyA16 ALA 65 HA -0.32 0.12 0.41 -0.75 4.34 3.80 9pcyA16 ALA 65 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 9pcyA16 PRO 66 HA -0.19 0.09 0.30 -0.51 4.44 4.14 9pcyA16 PRO 66 HB2 0.04 0.04 0.03 -0.04 2.28 2.36 9pcyA16 PRO 66 HB3 0.14 0.09 0.11 -0.04 2.02 2.31 9pcyA16 PRO 66 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 9pcyA16 PRO 66 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 9pcyA16 PRO 66 HD2 -0.14 0.02 0.25 -0.04 3.68 3.77 9pcyA16 PRO 66 HD3 -0.35 0.19 0.23 -0.04 3.65 3.68 9pcyA16 GLY 67 H -0.00 0.74 0.26 -0.55 8.43 8.88 9pcyA16 GLY 67 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 9pcyA16 GLY 67 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 9pcyA16 GLU 68 H -0.05 0.30 -0.49 -0.55 8.60 7.81 9pcyA16 GLU 68 HA 0.00 0.00 0.37 -0.75 4.29 3.91 9pcyA16 GLU 68 HB2 -0.03 0.01 0.07 -0.04 2.09 2.09 9pcyA16 GLU 68 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 9pcyA16 GLU 68 HG2 -0.07 0.15 -0.08 -0.04 2.34 2.31 9pcyA16 GLU 68 HG3 -0.05 -0.13 0.06 -0.04 2.34 2.18 9pcyA16 THR 69 H 0.04 0.13 0.19 -0.55 8.28 8.08 9pcyA16 THR 69 HA 0.09 0.26 0.71 -0.75 4.39 4.69 9pcyA16 THR 69 HB 0.03 -0.03 -0.24 -0.04 4.32 4.04 9pcyA16 THR 69 HG23 0.02 0.06 -0.13 -0.04 1.22 1.13 9pcyA16 TYR 70 H 0.24 0.80 0.19 -0.55 8.29 8.97 9pcyA16 TYR 70 HA 0.06 0.10 0.82 -0.75 4.56 4.79 9pcyA16 TYR 70 HB2 0.03 -0.03 0.04 -0.04 3.06 3.06 9pcyA16 TYR 70 HB3 0.10 0.01 0.18 -0.04 2.98 3.22 9pcyA16 TYR 70 HD2 -0.04 -0.06 -0.02 -0.04 7.15 6.99 9pcyA16 TYR 70 HE2 0.05 0.02 -0.04 -0.04 6.85 6.83 9pcyA16 VAL 71 H -0.18 0.19 0.15 -0.55 8.24 7.85 9pcyA16 VAL 71 HA -0.13 0.26 0.96 -0.75 4.13 4.46 9pcyA16 VAL 71 HB -0.11 -0.02 0.09 -0.04 2.12 2.04 9pcyA16 VAL 71 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 9pcyA16 VAL 71 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 9pcyA16 VAL 72 H -0.12 0.70 0.43 -0.55 8.24 8.70 9pcyA16 VAL 72 HA -0.14 0.11 0.58 -0.75 4.13 3.93 9pcyA16 VAL 72 HB -0.31 0.10 -0.20 -0.04 2.12 1.66 9pcyA16 VAL 72 HG13 0.30 0.00 -0.15 -0.04 0.97 1.08 9pcyA16 VAL 72 HG23 0.03 0.05 0.07 -0.04 0.95 1.05 9pcyA16 THR 73 H -0.07 0.31 0.15 -0.55 8.28 8.12 9pcyA16 THR 73 HA -0.06 0.18 0.62 -0.75 4.39 4.37 9pcyA16 THR 73 HB -0.05 -0.04 -0.05 -0.04 4.32 4.14 9pcyA16 THR 73 HG23 -0.04 0.00 -0.36 -0.04 1.22 0.78 9pcyA16 LEU 74 H -0.10 0.45 0.00 -0.55 8.37 8.17 9pcyA16 LEU 74 HA -0.17 0.08 0.83 -0.75 4.35 4.34 9pcyA16 LEU 74 HB2 -0.28 0.04 0.05 -0.04 1.64 1.40 9pcyA16 LEU 74 HB3 -0.56 0.08 -0.04 -0.04 1.64 1.08 9pcyA16 LEU 74 HG -0.24 -0.05 -0.30 -0.04 1.64 1.02 9pcyA16 LEU 74 HD13 -0.72 0.01 -0.13 -0.04 0.93 0.05 9pcyA16 LEU 74 HD23 -0.56 0.05 -0.16 -0.04 0.89 0.18 9pcyA16 ASP 75 H -0.04 0.15 0.10 -0.55 8.40 8.06 9pcyA16 ASP 75 HA -0.02 0.05 0.62 -0.75 4.63 4.53 9pcyA16 ASP 75 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 9pcyA16 ASP 75 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.72 9pcyA16 THR 76 H 0.05 -0.00 0.06 -0.55 8.28 7.84 9pcyA16 THR 76 HA 0.05 0.02 0.46 -0.75 4.39 4.17 9pcyA16 THR 76 HB 0.13 0.14 -0.03 -0.04 4.32 4.52 9pcyA16 THR 76 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 9pcyA16 LYS 77 H 0.05 0.03 0.20 -0.55 8.42 8.15 9pcyA16 LYS 77 HA 0.09 0.18 0.46 -0.75 4.32 4.29 9pcyA16 LYS 77 HB2 0.03 -0.08 0.12 -0.04 1.87 1.90 9pcyA16 LYS 77 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 9pcyA16 LYS 77 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 9pcyA16 LYS 77 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 9pcyA16 LYS 77 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 9pcyA16 LYS 77 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 9pcyA16 LYS 77 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 9pcyA16 LYS 77 HE3 0.01 -0.07 0.05 -0.04 2.99 2.94 9pcyA16 GLY 78 H 0.10 0.64 0.34 -0.55 8.43 8.96 9pcyA16 GLY 78 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 9pcyA16 GLY 78 HA3 0.02 0.16 0.74 -0.51 4.01 4.41 9pcyA16 THR 79 H 0.02 0.15 0.10 -0.55 8.28 7.99 9pcyA16 THR 79 HA 0.11 0.14 0.75 -0.75 4.39 4.63 9pcyA16 THR 79 HB 0.01 -0.00 0.11 -0.04 4.32 4.40 9pcyA16 THR 79 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 9pcyA16 TYR 80 H 0.32 0.76 0.31 -0.55 8.29 9.13 9pcyA16 TYR 80 HA 0.11 0.23 0.93 -0.75 4.56 5.08 9pcyA16 TYR 80 HB2 0.18 0.04 0.21 -0.04 3.06 3.46 9pcyA16 TYR 80 HB3 0.39 -0.01 -0.04 -0.04 2.98 3.27 9pcyA16 TYR 80 HD2 -0.13 0.04 -0.17 -0.04 7.15 6.85 9pcyA16 TYR 80 HE2 -0.11 0.06 -0.18 -0.04 6.85 6.58 9pcyA16 SER 81 H 0.16 0.81 0.38 -0.55 8.46 9.26 9pcyA16 SER 81 HA -0.12 0.13 0.94 -0.75 4.49 4.69 9pcyA16 SER 81 HB2 0.06 -0.08 0.24 -0.04 3.95 4.13 9pcyA16 SER 81 HB3 -0.05 0.04 0.16 -0.04 3.93 4.04 9pcyA16 PHE 82 H -0.64 0.79 0.44 -0.55 8.34 8.38 9pcyA16 PHE 82 HA -0.19 0.12 0.98 -0.75 4.62 4.77 9pcyA16 PHE 82 HB2 -0.84 -0.01 -0.04 -0.04 3.15 2.22 9pcyA16 PHE 82 HB3 -1.07 -0.01 -0.25 -0.04 3.06 1.68 9pcyA16 PHE 82 HD2 -0.50 0.04 -0.32 -0.04 7.28 6.47 9pcyA16 PHE 82 HE2 -1.04 -0.01 -0.29 -0.04 7.38 5.99 9pcyA16 PHE 82 HZ 0.08 0.20 -0.13 -0.04 7.32 7.43 9pcyA16 TYR 83 H -0.21 0.68 0.39 -0.55 8.29 8.60 9pcyA16 TYR 83 HA 0.22 0.20 0.78 -0.75 4.56 5.01 9pcyA16 TYR 83 HB2 0.09 0.07 0.02 -0.04 3.06 3.20 9pcyA16 TYR 83 HB3 0.01 0.04 -0.17 -0.04 2.98 2.82 9pcyA16 TYR 83 HD2 0.02 -0.01 -0.41 -0.04 7.15 6.71 9pcyA16 TYR 83 HE2 0.02 -0.05 -0.23 -0.04 6.85 6.55 9pcyA16 CYS 84 H 0.44 0.71 0.19 -0.55 8.50 9.29 9pcyA16 CYS 84 HA 0.07 0.15 0.75 -0.75 4.58 4.79 9pcyA16 CYS 84 HB2 -0.10 0.10 0.07 -0.04 2.97 2.99 9pcyA16 CYS 84 HB3 0.18 0.06 0.16 -0.04 2.97 3.33 9pcyA16 SER 85 H 0.03 0.19 -0.01 -0.55 8.46 8.12 9pcyA16 SER 85 HA 0.31 -0.03 0.22 -0.75 4.49 4.24 9pcyA16 SER 85 HB2 0.09 -0.02 0.01 -0.04 3.95 3.99 9pcyA16 SER 85 HB3 0.13 -0.06 0.08 -0.04 3.93 4.04 9pcyA16 PRO 86 HA -0.10 0.04 0.34 -0.51 4.44 4.21 9pcyA16 PRO 86 HB2 -0.48 0.08 0.01 -0.04 2.28 1.84 9pcyA16 PRO 86 HB3 -0.16 0.01 0.05 -0.04 2.02 1.89 9pcyA16 PRO 86 HG2 -0.32 0.12 -0.15 -0.04 2.03 1.64 9pcyA16 PRO 86 HG3 -0.14 0.05 -0.17 -0.04 2.03 1.73 9pcyA16 PRO 86 HD2 -0.02 -0.06 -0.15 -0.04 3.68 3.41 9pcyA16 PRO 86 HD3 -0.05 0.24 0.03 -0.04 3.65 3.83 9pcyA16 HIS 87 H 0.05 0.48 -0.59 -0.55 8.41 7.81 9pcyA16 HIS 87 HA 0.05 0.09 0.76 -0.75 4.63 4.77 9pcyA16 HIS 87 HB2 0.09 0.05 0.05 -0.04 3.26 3.41 9pcyA16 HIS 87 HB3 0.07 -0.05 0.17 -0.04 3.20 3.34 9pcyA16 HIS 87 HD2 0.02 -0.04 0.06 -0.04 6.97 6.97 9pcyA16 HIS 87 HE1 -0.15 0.19 -0.09 -0.04 7.75 7.66 9pcyA16 GLN 88 H 0.11 0.53 0.07 -0.55 8.47 8.64 9pcyA16 GLN 88 HA 0.12 0.09 0.36 -0.75 4.36 4.18 9pcyA16 GLN 88 HB2 0.15 0.03 -0.01 -0.04 2.15 2.28 9pcyA16 GLN 88 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 9pcyA16 GLN 88 HG2 -0.17 0.00 -0.18 -0.04 2.40 2.01 9pcyA16 GLN 88 HG3 -0.25 0.00 -0.06 -0.04 2.39 2.04 9pcyA16 GLN 88 HE21 -0.77 0.01 -0.09 -0.04 6.97 6.07 9pcyA16 GLN 88 HE22 -0.93 -0.04 -0.08 -0.04 7.69 6.60 9pcyA16 GLY 89 H 0.03 0.18 -0.09 -0.55 8.43 8.01 9pcyA16 GLY 89 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 9pcyA16 GLY 89 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 9pcyA16 ALA 90 H 0.09 0.06 -0.62 -0.55 8.40 7.38 9pcyA16 ALA 90 HA 0.04 0.08 0.52 -0.75 4.34 4.22 9pcyA16 ALA 90 HB3 0.08 0.02 0.14 -0.04 1.41 1.60 9pcyA16 GLY 91 H 0.05 0.46 -0.53 -0.55 8.43 7.86 9pcyA16 GLY 91 HA2 0.04 0.01 0.29 -0.51 4.01 3.83 9pcyA16 GLY 91 HA3 0.04 0.03 0.52 -0.51 4.01 4.09 9pcyA16 MET 92 H 0.13 0.52 -0.05 -0.55 8.47 8.52 9pcyA16 MET 92 HA 0.18 0.19 0.68 -0.75 4.52 4.82 9pcyA16 MET 92 HB2 0.10 0.10 0.06 -0.04 2.15 2.37 9pcyA16 MET 92 HB3 0.22 -0.12 0.07 -0.04 2.03 2.16 9pcyA16 MET 92 HG2 -0.03 -0.12 -0.14 -0.04 2.63 2.30 9pcyA16 MET 92 HG3 0.03 0.02 -0.27 -0.04 2.56 2.30 9pcyA16 MET 92 HE3 -1.03 -0.04 -0.37 -0.04 2.10 0.63 9pcyA16 VAL 93 H 0.17 0.58 0.29 -0.55 8.24 8.73 9pcyA16 VAL 93 HA 0.14 0.11 0.95 -0.75 4.13 4.58 9pcyA16 VAL 93 HB -0.06 0.07 0.21 -0.04 2.12 2.30 9pcyA16 VAL 93 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.71 9pcyA16 VAL 93 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 9pcyA16 GLY 94 H -0.62 0.71 0.43 -0.55 8.43 8.41 9pcyA16 GLY 94 HA2 -0.35 -0.02 0.40 -0.51 4.01 3.52 9pcyA16 GLY 94 HA3 -0.96 0.13 0.41 -0.51 4.01 3.09 9pcyA16 LYS 95 H -0.39 0.64 0.35 -0.55 8.42 8.46 9pcyA16 LYS 95 HA -0.37 0.21 0.91 -0.75 4.32 4.32 9pcyA16 LYS 95 HB2 -0.13 -0.08 0.07 -0.04 1.87 1.69 9pcyA16 LYS 95 HB3 -0.10 0.01 -0.10 -0.04 1.79 1.56 9pcyA16 LYS 95 HG2 -0.20 0.09 -0.02 -0.04 1.46 1.29 9pcyA16 LYS 95 HG3 -0.20 -0.07 -0.39 -0.04 1.46 0.76 9pcyA16 LYS 95 HD2 -0.06 -0.03 -0.08 -0.04 1.69 1.48 9pcyA16 LYS 95 HD3 -0.06 0.01 -0.09 -0.04 1.68 1.50 9pcyA16 LYS 95 HE2 -0.07 -0.00 -0.07 -0.04 2.99 2.81 9pcyA16 LYS 95 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.85 9pcyA16 VAL 96 H 0.10 0.77 0.28 -0.55 8.24 8.84 9pcyA16 VAL 96 HA -0.66 0.18 0.93 -0.75 4.13 3.82 9pcyA16 VAL 96 HB -0.72 0.03 -0.16 -0.04 2.12 1.23 9pcyA16 VAL 96 HG13 0.20 0.03 -0.02 -0.04 0.97 1.14 9pcyA16 VAL 96 HG23 -0.35 -0.01 -0.29 -0.04 0.95 0.25 9pcyA16 THR 97 H -0.18 0.64 0.30 -0.55 8.28 8.49 9pcyA16 THR 97 HA 0.04 0.12 0.78 -0.75 4.39 4.58 9pcyA16 THR 97 HB 0.01 -0.12 0.24 -0.04 4.32 4.41 9pcyA16 THR 97 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 9pcyA16 VAL 98 H 0.09 0.79 0.30 -0.55 8.24 8.87 9pcyA16 VAL 98 HA -0.01 0.22 0.61 -0.75 4.13 4.20 9pcyA16 VAL 98 HB 0.13 -0.04 0.23 -0.04 2.12 2.40 9pcyA16 VAL 98 HG13 -0.03 0.00 -0.32 -0.04 0.97 0.58 9pcyA16 VAL 98 HG23 -0.32 0.01 -0.09 -0.04 0.95 0.51 9pcyA16 ASN 99 H 0.02 0.78 0.27 -0.55 8.53 9.06 9pcyA16 ASN 99 HA 0.03 0.12 0.46 -0.75 4.76 4.61 9pcyA16 ASN 99 HB2 0.03 0.04 -0.11 -0.04 2.88 2.80 9pcyA16 ASN 99 HB3 0.02 0.01 -0.07 -0.04 2.79 2.71 9pcyA16 ASN 99 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 9pcyA16 ASN 99 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68