============================================================================= 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 -2.813 -0.118 3.474 -99.200 -91.000 PHE 19 1.000 3.731 -6.430 3.558 -99.200 -91.000 PHE 29 1.000 -0.022 -2.494 -1.200 -99.200 -91.000 PHE 35 1.000 -15.668 -0.976 -1.480 -99.200 -91.000 HIS 37 0.900 -9.689 0.860 1.226 -99.200 -91.000 PHE 41 1.000 4.643 2.043 -1.213 -99.200 -91.000 TYR 70 0.840 -0.416 0.295 -6.828 -99.200 -91.000 TYR 80 0.840 10.449 0.661 -0.230 -99.200 -91.000 PHE 82 1.000 1.838 -0.331 3.367 -99.200 -91.000 TYR 83 0.840 -0.129 8.426 2.764 -99.200 -91.000 HIS 87 0.900 -10.881 5.268 3.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9pcyA9 LEU 1 H -0.08 0.00 0.33 -0.55 8.37 8.07 9pcyA9 LEU 1 HA -0.09 -0.11 0.24 -0.75 4.35 3.64 9pcyA9 LEU 1 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.60 9pcyA9 LEU 1 HB3 -0.07 -0.04 -0.05 -0.04 1.64 1.44 9pcyA9 LEU 1 HG -0.18 -0.07 0.07 -0.04 1.64 1.42 9pcyA9 LEU 1 HD13 -0.09 -0.00 0.03 -0.04 0.93 0.83 9pcyA9 LEU 1 HD23 -0.71 -0.01 -0.33 -0.04 0.89 -0.21 9pcyA9 GLU 2 H -0.14 0.13 0.13 -0.55 8.60 8.17 9pcyA9 GLU 2 HA -0.17 0.18 0.84 -0.75 4.29 4.39 9pcyA9 GLU 2 HB2 -0.09 -0.03 0.15 -0.04 2.09 2.08 9pcyA9 GLU 2 HB3 -0.08 0.05 -0.00 -0.04 1.99 1.92 9pcyA9 GLU 2 HG2 -0.08 0.05 -0.01 -0.04 2.34 2.26 9pcyA9 GLU 2 HG3 -0.08 -0.06 -0.04 -0.04 2.34 2.12 9pcyA9 VAL 3 H -0.21 0.76 0.31 -0.55 8.24 8.55 9pcyA9 VAL 3 HA -0.15 0.32 0.89 -0.75 4.13 4.43 9pcyA9 VAL 3 HB -0.34 -0.09 -0.06 -0.04 2.12 1.59 9pcyA9 VAL 3 HG13 0.27 0.01 -0.37 -0.04 0.97 0.84 9pcyA9 VAL 3 HG23 -0.57 0.00 -0.32 -0.04 0.95 0.02 9pcyA9 LEU 4 H -0.00 0.77 0.29 -0.55 8.37 8.88 9pcyA9 LEU 4 HA 0.03 0.18 0.80 -0.75 4.35 4.60 9pcyA9 LEU 4 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 9pcyA9 LEU 4 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 9pcyA9 LEU 4 HG -0.02 0.05 -0.01 -0.04 1.64 1.63 9pcyA9 LEU 4 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 9pcyA9 LEU 4 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 9pcyA9 LEU 5 H 0.02 0.77 0.30 -0.55 8.37 8.91 9pcyA9 LEU 5 HA -0.32 0.06 0.60 -0.75 4.35 3.93 9pcyA9 LEU 5 HB2 -0.06 -0.16 0.17 -0.04 1.64 1.54 9pcyA9 LEU 5 HB3 -0.88 0.04 -0.06 -0.04 1.64 0.70 9pcyA9 LEU 5 HG 0.05 0.05 -0.29 -0.04 1.64 1.41 9pcyA9 LEU 5 HD13 0.02 -0.02 -0.37 -0.04 0.93 0.53 9pcyA9 LEU 5 HD23 -0.50 0.00 -0.20 -0.04 0.89 0.15 9pcyA9 GLY 6 H -0.10 0.55 0.21 -0.55 8.43 8.55 9pcyA9 GLY 6 HA2 -0.02 0.15 0.45 -0.51 4.01 4.09 9pcyA9 GLY 6 HA3 0.05 0.16 0.61 -0.51 4.01 4.33 9pcyA9 SER 7 H 0.01 0.37 0.03 -0.55 8.46 8.32 9pcyA9 SER 7 HA 0.02 0.17 0.44 -0.75 4.49 4.37 9pcyA9 SER 7 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 9pcyA9 SER 7 HB3 0.03 0.07 -0.00 -0.04 3.93 3.98 9pcyA9 GLY 8 H 0.03 0.52 -0.93 -0.55 8.43 7.51 9pcyA9 GLY 8 HA2 0.03 0.09 0.22 -0.51 4.01 3.84 9pcyA9 GLY 8 HA3 0.02 0.12 0.36 -0.51 4.01 3.99 9pcyA9 ASP 9 H 0.00 0.75 -0.18 -0.55 8.40 8.43 9pcyA9 ASP 9 HA -0.01 0.12 0.33 -0.75 4.63 4.32 9pcyA9 ASP 9 HB2 -0.01 0.02 0.18 -0.04 2.71 2.85 9pcyA9 ASP 9 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 9pcyA9 GLY 10 H -0.02 0.45 -0.90 -0.55 8.43 7.41 9pcyA9 GLY 10 HA2 -0.08 -0.07 0.15 -0.51 4.01 3.51 9pcyA9 GLY 10 HA3 -0.07 0.10 0.28 -0.51 4.01 3.80 9pcyA9 SER 11 H -0.02 0.06 -1.04 -0.55 8.46 6.90 9pcyA9 SER 11 HA -0.04 0.09 0.36 -0.75 4.49 4.14 9pcyA9 SER 11 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 9pcyA9 SER 11 HB3 -0.00 -0.11 -0.00 -0.04 3.93 3.77 9pcyA9 LEU 12 H -0.06 0.15 0.15 -0.55 8.37 8.07 9pcyA9 LEU 12 HA -0.05 0.14 0.39 -0.75 4.35 4.08 9pcyA9 LEU 12 HB2 -0.07 0.01 0.21 -0.04 1.64 1.75 9pcyA9 LEU 12 HB3 -0.13 -0.01 0.15 -0.04 1.64 1.61 9pcyA9 LEU 12 HG -0.18 -0.01 0.16 -0.04 1.64 1.57 9pcyA9 LEU 12 HD13 -0.27 -0.02 0.08 -0.04 0.93 0.68 9pcyA9 LEU 12 HD23 -0.56 -0.01 0.06 -0.04 0.89 0.34 9pcyA9 VAL 13 H -0.01 0.48 0.20 -0.55 8.24 8.36 9pcyA9 VAL 13 HA 0.14 0.19 0.80 -0.75 4.13 4.51 9pcyA9 VAL 13 HB 0.11 0.09 0.01 -0.04 2.12 2.29 9pcyA9 VAL 13 HG13 0.05 0.00 -0.24 -0.04 0.97 0.74 9pcyA9 VAL 13 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 9pcyA9 PHE 14 H 0.45 0.25 0.12 -0.55 8.34 8.61 9pcyA9 PHE 14 HA 0.08 0.16 0.67 -0.75 4.62 4.77 9pcyA9 PHE 14 HB2 0.29 0.02 0.06 -0.04 3.15 3.48 9pcyA9 PHE 14 HB3 0.31 0.13 -0.17 -0.04 3.06 3.29 9pcyA9 PHE 14 HD2 0.24 0.07 -0.25 -0.04 7.28 7.30 9pcyA9 PHE 14 HE2 -0.16 0.05 -0.30 -0.04 7.38 6.93 9pcyA9 PHE 14 HZ -0.03 -0.01 -0.36 -0.04 7.32 6.88 9pcyA9 VAL 15 H 0.16 0.68 0.14 -0.55 8.24 8.67 9pcyA9 VAL 15 HA 0.09 0.00 0.75 -0.75 4.13 4.22 9pcyA9 VAL 15 HB 0.03 0.01 0.13 -0.04 2.12 2.25 9pcyA9 VAL 15 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 9pcyA9 VAL 15 HG23 0.05 0.02 -0.30 -0.04 0.95 0.68 9pcyA9 PRO 16 HA 0.04 0.02 0.36 -0.51 4.44 4.35 9pcyA9 PRO 16 HB2 0.07 0.13 -0.13 -0.04 2.28 2.32 9pcyA9 PRO 16 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 9pcyA9 PRO 16 HG2 -0.79 0.01 -0.13 -0.04 2.03 1.08 9pcyA9 PRO 16 HG3 -0.44 0.02 0.02 -0.04 2.03 1.60 9pcyA9 PRO 16 HD2 -0.35 0.12 0.35 -0.04 3.68 3.77 9pcyA9 PRO 16 HD3 -0.19 0.10 0.23 -0.04 3.65 3.76 9pcyA9 SER 17 H 0.13 0.05 0.18 -0.55 8.46 8.27 9pcyA9 SER 17 HA 0.25 0.12 0.62 -0.75 4.49 4.73 9pcyA9 SER 17 HB2 0.09 -0.08 0.18 -0.04 3.95 4.10 9pcyA9 SER 17 HB3 0.11 0.07 0.22 -0.04 3.93 4.29 9pcyA9 GLU 18 H 0.15 0.10 0.14 -0.55 8.60 8.44 9pcyA9 GLU 18 HA 0.08 0.27 0.92 -0.75 4.29 4.80 9pcyA9 GLU 18 HB2 0.02 -0.01 0.00 -0.04 2.09 2.07 9pcyA9 GLU 18 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 9pcyA9 GLU 18 HG2 0.04 0.03 -0.17 -0.04 2.34 2.20 9pcyA9 GLU 18 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 9pcyA9 PHE 19 H 0.03 0.48 0.23 -0.55 8.34 8.53 9pcyA9 PHE 19 HA 0.03 0.09 0.52 -0.75 4.62 4.51 9pcyA9 PHE 19 HB2 0.03 -0.02 0.17 -0.04 3.15 3.28 9pcyA9 PHE 19 HB3 0.05 0.07 -0.24 -0.04 3.06 2.89 9pcyA9 PHE 19 HD2 0.08 0.07 -0.40 -0.04 7.28 6.98 9pcyA9 PHE 19 HE2 0.10 0.02 -0.26 -0.04 7.38 7.20 9pcyA9 PHE 19 HZ -0.17 -0.03 -0.23 -0.04 7.32 6.85 9pcyA9 SER 20 H 0.29 0.31 0.23 -0.55 8.46 8.74 9pcyA9 SER 20 HA -0.05 0.11 0.93 -0.75 4.49 4.74 9pcyA9 SER 20 HB2 0.07 -0.02 0.05 -0.04 3.95 4.02 9pcyA9 SER 20 HB3 0.03 0.06 0.09 -0.04 3.93 4.06 9pcyA9 VAL 21 H 0.00 0.71 0.33 -0.55 8.24 8.73 9pcyA9 VAL 21 HA 0.09 0.17 0.77 -0.75 4.13 4.41 9pcyA9 VAL 21 HB 0.25 0.02 -0.31 -0.04 2.12 2.03 9pcyA9 VAL 21 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 9pcyA9 VAL 21 HG23 0.05 0.04 -0.11 -0.04 0.95 0.89 9pcyA9 PRO 22 HA 0.01 0.05 0.45 -0.51 4.44 4.44 9pcyA9 PRO 22 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 9pcyA9 PRO 22 HB3 0.00 0.08 0.07 -0.04 2.02 2.14 9pcyA9 PRO 22 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 9pcyA9 PRO 22 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 9pcyA9 PRO 22 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 9pcyA9 PRO 22 HD3 0.03 0.16 0.18 -0.04 3.65 3.99 9pcyA9 SER 23 H 0.00 0.01 0.18 -0.55 8.46 8.11 9pcyA9 SER 23 HA -0.01 0.15 0.40 -0.75 4.49 4.27 9pcyA9 SER 23 HB2 0.01 -0.02 0.19 -0.04 3.95 4.08 9pcyA9 SER 23 HB3 0.01 0.29 0.07 -0.04 3.93 4.26 9pcyA9 GLY 24 H -0.03 0.67 0.32 -0.55 8.43 8.85 9pcyA9 GLY 24 HA2 -0.02 -0.10 0.13 -0.51 4.01 3.51 9pcyA9 GLY 24 HA3 -0.01 0.11 0.67 -0.51 4.01 4.27 9pcyA9 GLU 25 H -0.02 0.56 -0.13 -0.55 8.60 8.46 9pcyA9 GLU 25 HA -0.02 0.06 0.50 -0.75 4.29 4.07 9pcyA9 GLU 25 HB2 -0.01 0.16 0.08 -0.04 2.09 2.28 9pcyA9 GLU 25 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 9pcyA9 GLU 25 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.22 9pcyA9 GLU 25 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 9pcyA9 LYS 26 H -0.04 0.10 0.17 -0.55 8.42 8.10 9pcyA9 LYS 26 HA -0.06 0.19 0.89 -0.75 4.32 4.58 9pcyA9 LYS 26 HB2 -0.07 0.06 -0.05 -0.04 1.87 1.77 9pcyA9 LYS 26 HB3 -0.05 -0.00 0.00 -0.04 1.79 1.70 9pcyA9 LYS 26 HG2 -0.04 -0.04 0.10 -0.04 1.46 1.44 9pcyA9 LYS 26 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.34 9pcyA9 LYS 26 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.51 9pcyA9 LYS 26 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 9pcyA9 LYS 26 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 9pcyA9 LYS 26 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 9pcyA9 ILE 27 H -0.09 0.72 0.37 -0.55 8.25 8.70 9pcyA9 ILE 27 HA -0.17 0.24 0.85 -0.75 4.18 4.35 9pcyA9 ILE 27 HB -0.13 -0.04 0.05 -0.04 1.89 1.73 9pcyA9 ILE 27 HG12 0.06 0.02 -0.21 -0.04 1.49 1.33 9pcyA9 ILE 27 HG13 -0.05 0.00 -0.15 -0.04 1.21 0.97 9pcyA9 ILE 27 HG23 -0.67 0.00 -0.20 -0.04 0.93 0.02 9pcyA9 ILE 27 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.70 9pcyA9 VAL 28 H -0.27 0.76 0.28 -0.55 8.24 8.46 9pcyA9 VAL 28 HA -0.12 0.16 0.80 -0.75 4.13 4.21 9pcyA9 VAL 28 HB -0.12 -0.04 0.12 -0.04 2.12 2.04 9pcyA9 VAL 28 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.69 9pcyA9 VAL 28 HG23 -0.09 0.01 -0.24 -0.04 0.95 0.59 9pcyA9 PHE 29 H 0.11 0.77 0.20 -0.55 8.34 8.86 9pcyA9 PHE 29 HA 0.01 0.22 0.70 -0.75 4.62 4.80 9pcyA9 PHE 29 HB2 0.14 0.02 0.21 -0.04 3.15 3.48 9pcyA9 PHE 29 HB3 0.08 -0.01 -0.06 -0.04 3.06 3.02 9pcyA9 PHE 29 HD2 0.08 0.10 -0.14 -0.04 7.28 7.28 9pcyA9 PHE 29 HE2 -0.36 0.02 -0.19 -0.04 7.38 6.81 9pcyA9 PHE 29 HZ -0.64 -0.01 -0.21 -0.04 7.32 6.41 9pcyA9 LYS 30 H 0.06 0.76 0.35 -0.55 8.42 9.04 9pcyA9 LYS 30 HA 0.07 0.15 0.64 -0.75 4.32 4.42 9pcyA9 LYS 30 HB2 0.01 -0.03 -0.08 -0.04 1.87 1.73 9pcyA9 LYS 30 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 9pcyA9 LYS 30 HG2 0.03 0.03 -0.33 -0.04 1.46 1.15 9pcyA9 LYS 30 HG3 0.02 0.20 -0.13 -0.04 1.46 1.51 9pcyA9 LYS 30 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.54 9pcyA9 LYS 30 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 9pcyA9 LYS 30 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 9pcyA9 LYS 30 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 9pcyA9 ASN 31 H 0.06 0.75 0.04 -0.55 8.53 8.83 9pcyA9 ASN 31 HA 0.15 0.02 0.41 -0.75 4.76 4.59 9pcyA9 ASN 31 HB2 0.05 0.03 -0.01 -0.04 2.88 2.92 9pcyA9 ASN 31 HB3 -0.01 -0.16 0.11 -0.04 2.79 2.69 9pcyA9 ASN 31 HD21 -0.31 0.31 -0.82 -0.04 7.03 6.18 9pcyA9 ASN 31 HD22 -1.04 0.27 -0.59 -0.04 7.74 6.34 9pcyA9 ASN 32 H 0.15 0.43 0.34 -0.55 8.53 8.91 9pcyA9 ASN 32 HA 0.10 0.08 0.79 -0.75 4.76 4.97 9pcyA9 ASN 32 HB2 0.05 -0.06 -0.01 -0.04 2.88 2.82 9pcyA9 ASN 32 HB3 0.07 0.20 -0.03 -0.04 2.79 2.98 9pcyA9 ASN 32 HD21 0.03 0.54 0.08 -0.04 7.03 7.65 9pcyA9 ASN 32 HD22 0.03 -0.10 -0.04 -0.04 7.74 7.59 9pcyA9 ALA 33 H 0.20 0.73 0.40 -0.55 8.40 9.18 9pcyA9 ALA 33 HA 0.13 0.10 0.61 -0.75 4.34 4.43 9pcyA9 ALA 33 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.29 9pcyA9 GLY 34 H -0.33 0.14 0.14 -0.55 8.43 7.83 9pcyA9 GLY 34 HA2 -0.29 0.04 0.34 -0.51 4.01 3.60 9pcyA9 GLY 34 HA3 -0.11 0.14 0.33 -0.51 4.01 3.85 9pcyA9 PHE 35 H -0.78 -0.11 -0.34 -0.55 8.34 6.57 9pcyA9 PHE 35 HA -1.33 0.16 0.12 -0.75 4.62 2.82 9pcyA9 PHE 35 HB2 -0.16 0.01 -0.03 -0.04 3.15 2.93 9pcyA9 PHE 35 HB3 -0.17 -0.02 -0.23 -0.04 3.06 2.60 9pcyA9 PHE 35 HD2 -0.03 -0.02 -0.32 -0.04 7.28 6.87 9pcyA9 PHE 35 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 9pcyA9 PHE 35 HZ -0.01 -0.05 0.02 -0.04 7.32 7.25 9pcyA9 PRO 36 HA 0.09 0.14 0.46 -0.51 4.44 4.61 9pcyA9 PRO 36 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 9pcyA9 PRO 36 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 9pcyA9 PRO 36 HG2 -0.06 0.01 0.01 -0.04 2.03 1.95 9pcyA9 PRO 36 HG3 0.00 -0.01 0.04 -0.04 2.03 2.03 9pcyA9 PRO 36 HD2 0.02 0.13 0.28 -0.04 3.68 4.07 9pcyA9 PRO 36 HD3 0.09 0.04 0.17 -0.04 3.65 3.91 9pcyA9 HIS 37 H 0.08 0.66 0.35 -0.55 8.41 8.95 9pcyA9 HIS 37 HA 0.01 0.11 0.64 -0.75 4.63 4.63 9pcyA9 HIS 37 HB2 0.00 -0.05 -0.10 -0.04 3.26 3.07 9pcyA9 HIS 37 HB3 -0.08 0.01 0.08 -0.04 3.20 3.17 9pcyA9 HIS 37 HD2 0.12 -0.11 -0.22 -0.04 6.97 6.72 9pcyA9 HIS 37 HE1 -0.09 -0.01 -0.23 -0.04 7.75 7.37 9pcyA9 ASN 38 H 0.02 0.42 0.27 -0.55 8.53 8.70 9pcyA9 ASN 38 HA -0.10 0.08 0.39 -0.75 4.76 4.38 9pcyA9 ASN 38 HB2 -0.16 0.04 0.13 -0.04 2.88 2.85 9pcyA9 ASN 38 HB3 -0.07 0.17 0.00 -0.04 2.79 2.86 9pcyA9 ASN 38 HD21 -0.10 0.27 -0.16 -0.04 7.03 7.00 9pcyA9 ASN 38 HD22 -0.08 -0.16 -0.08 -0.04 7.74 7.38 9pcyA9 VAL 39 H -0.30 0.25 0.13 -0.55 8.24 7.77 9pcyA9 VAL 39 HA -0.21 0.26 0.81 -0.75 4.13 4.22 9pcyA9 VAL 39 HB -0.40 0.01 0.06 -0.04 2.12 1.75 9pcyA9 VAL 39 HG13 -1.22 0.00 -0.21 -0.04 0.97 -0.50 9pcyA9 VAL 39 HG23 -0.56 0.02 -0.29 -0.04 0.95 0.08 9pcyA9 VAL 40 H -0.48 0.79 0.35 -0.55 8.24 8.35 9pcyA9 VAL 40 HA -0.21 0.08 0.89 -0.75 4.13 4.14 9pcyA9 VAL 40 HB -1.43 -0.02 0.03 -0.04 2.12 0.66 9pcyA9 VAL 40 HG13 -0.13 0.00 -0.13 -0.04 0.97 0.67 9pcyA9 VAL 40 HG23 -0.23 0.01 -0.14 -0.04 0.95 0.55 9pcyA9 PHE 41 H 0.16 0.17 0.08 -0.55 8.34 8.19 9pcyA9 PHE 41 HA 0.14 0.22 0.85 -0.75 4.62 5.08 9pcyA9 PHE 41 HB2 0.10 -0.06 0.02 -0.04 3.15 3.18 9pcyA9 PHE 41 HB3 0.19 0.11 -0.10 -0.04 3.06 3.21 9pcyA9 PHE 41 HD2 0.19 0.03 -0.39 -0.04 7.28 7.07 9pcyA9 PHE 41 HE2 0.17 0.12 -0.19 -0.04 7.38 7.43 9pcyA9 PHE 41 HZ 0.13 -0.01 -0.19 -0.04 7.32 7.20 9pcyA9 ASP 42 H 0.26 0.74 0.23 -0.55 8.40 9.08 9pcyA9 ASP 42 HA 0.27 -0.02 0.37 -0.75 4.63 4.50 9pcyA9 ASP 42 HB2 0.18 0.07 0.02 -0.04 2.71 2.93 9pcyA9 ASP 42 HB3 0.12 0.08 0.18 -0.04 2.70 3.05 9pcyA9 GLU 43 H 0.14 0.15 0.20 -0.55 8.60 8.54 9pcyA9 GLU 43 HA 0.08 0.07 0.28 -0.75 4.29 3.96 9pcyA9 GLU 43 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 9pcyA9 GLU 43 HB3 0.08 0.00 0.14 -0.04 1.99 2.17 9pcyA9 GLU 43 HG2 0.05 -0.07 0.01 -0.04 2.34 2.29 9pcyA9 GLU 43 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 9pcyA9 ASP 44 H 0.05 -0.05 -0.41 -0.55 8.40 7.44 9pcyA9 ASP 44 HA 0.00 0.15 0.70 -0.75 4.63 4.74 9pcyA9 ASP 44 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 9pcyA9 ASP 44 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 9pcyA9 GLU 45 H 0.03 -0.04 -0.06 -0.55 8.60 7.98 9pcyA9 GLU 45 HA -0.01 0.11 0.48 -0.75 4.29 4.12 9pcyA9 GLU 45 HB2 0.04 -0.03 0.25 -0.04 2.09 2.31 9pcyA9 GLU 45 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 9pcyA9 GLU 45 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 9pcyA9 GLU 45 HG3 0.01 -0.10 0.03 -0.04 2.34 2.24 9pcyA9 ILE 46 H -0.06 0.71 -0.12 -0.55 8.25 8.23 9pcyA9 ILE 46 HA -0.34 0.22 0.64 -0.75 4.18 3.96 9pcyA9 ILE 46 HB -0.33 0.03 -0.05 -0.04 1.89 1.50 9pcyA9 ILE 46 HG12 0.00 -0.01 -0.51 -0.04 1.49 0.93 9pcyA9 ILE 46 HG13 -0.07 -0.03 -0.29 -0.04 1.21 0.77 9pcyA9 ILE 46 HG23 0.15 -0.00 -0.14 -0.04 0.93 0.90 9pcyA9 ILE 46 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.73 9pcyA9 PRO 47 HA -0.15 -0.00 0.51 -0.51 4.44 4.29 9pcyA9 PRO 47 HB2 -0.12 0.04 -0.01 -0.04 2.28 2.14 9pcyA9 PRO 47 HB3 -0.15 0.01 0.15 -0.04 2.02 2.00 9pcyA9 PRO 47 HG2 -0.42 -0.05 0.02 -0.04 2.03 1.53 9pcyA9 PRO 47 HG3 -0.33 0.15 -0.18 -0.04 2.03 1.63 9pcyA9 PRO 47 HD2 -1.62 0.07 0.09 -0.04 3.68 2.18 9pcyA9 PRO 47 HD3 -0.78 0.15 -0.01 -0.04 3.65 2.97 9pcyA9 ALA 48 H -0.08 0.11 0.28 -0.55 8.40 8.17 9pcyA9 ALA 48 HA -0.05 0.03 0.37 -0.75 4.34 3.94 9pcyA9 ALA 48 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 9pcyA9 GLY 49 H -0.03 0.14 0.06 -0.55 8.43 8.06 9pcyA9 GLY 49 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 9pcyA9 GLY 49 HA3 -0.02 0.18 0.73 -0.51 4.01 4.39 9pcyA9 VAL 50 H -0.05 0.62 -0.08 -0.55 8.24 8.18 9pcyA9 VAL 50 HA 0.00 0.05 0.55 -0.75 4.13 3.98 9pcyA9 VAL 50 HB -0.06 0.07 0.10 -0.04 2.12 2.19 9pcyA9 VAL 50 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 9pcyA9 VAL 50 HG23 0.03 0.03 -0.02 -0.04 0.95 0.94 9pcyA9 ASP 51 H 0.01 0.31 0.23 -0.55 8.40 8.40 9pcyA9 ASP 51 HA 0.01 0.02 0.37 -0.75 4.63 4.28 9pcyA9 ASP 51 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 9pcyA9 ASP 51 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 9pcyA9 ALA 52 H 0.04 0.20 0.23 -0.55 8.40 8.32 9pcyA9 ALA 52 HA 0.10 0.12 0.30 -0.75 4.34 4.10 9pcyA9 ALA 52 HB3 0.10 0.05 0.08 -0.04 1.41 1.59 9pcyA9 VAL 53 H 0.05 0.05 -0.25 -0.55 8.24 7.54 9pcyA9 VAL 53 HA 0.04 0.07 0.32 -0.75 4.13 3.82 9pcyA9 VAL 53 HB 0.03 -0.01 0.00 -0.04 2.12 2.10 9pcyA9 VAL 53 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 9pcyA9 VAL 53 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 9pcyA9 LYS 54 H 0.04 0.39 -0.36 -0.55 8.42 7.94 9pcyA9 LYS 54 HA 0.04 0.10 0.55 -0.75 4.32 4.26 9pcyA9 LYS 54 HB2 0.02 0.09 0.09 -0.04 1.87 2.03 9pcyA9 LYS 54 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 9pcyA9 LYS 54 HG2 0.02 0.02 -0.01 -0.04 1.46 1.46 9pcyA9 LYS 54 HG3 0.02 -0.11 0.01 -0.04 1.46 1.35 9pcyA9 LYS 54 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 9pcyA9 LYS 54 HD3 0.02 -0.03 0.08 -0.04 1.68 1.70 9pcyA9 LYS 54 HE2 0.01 -0.02 0.03 -0.04 2.99 2.98 9pcyA9 LYS 54 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 9pcyA9 ILE 55 H 0.05 0.20 -0.11 -0.55 8.25 7.84 9pcyA9 ILE 55 HA 0.07 0.07 0.55 -0.75 4.18 4.12 9pcyA9 ILE 55 HB -0.55 -0.04 -0.04 -0.04 1.89 1.23 9pcyA9 ILE 55 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 9pcyA9 ILE 55 HG13 0.11 0.04 -0.02 -0.04 1.21 1.29 9pcyA9 ILE 55 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 9pcyA9 ILE 55 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.36 9pcyA9 SER 56 H 0.15 0.44 -0.05 -0.55 8.46 8.44 9pcyA9 SER 56 HA 0.18 0.13 0.64 -0.75 4.49 4.70 9pcyA9 SER 56 HB2 0.06 0.00 -0.04 -0.04 3.95 3.93 9pcyA9 SER 56 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 9pcyA9 MET 57 H -0.23 0.65 0.33 -0.55 8.47 8.67 9pcyA9 MET 57 HA -0.24 0.15 0.61 -0.75 4.52 4.29 9pcyA9 MET 57 HB2 -0.35 -0.22 0.21 -0.04 2.15 1.76 9pcyA9 MET 57 HB3 -0.26 0.08 -0.02 -0.04 2.03 1.79 9pcyA9 MET 57 HG2 -1.55 0.10 0.02 -0.04 2.63 1.16 9pcyA9 MET 57 HG3 -0.78 -0.10 0.03 -0.04 2.56 1.68 9pcyA9 MET 57 HE3 -0.13 -0.01 -0.09 -0.04 2.10 1.83 9pcyA9 PRO 58 HA -0.03 0.01 0.31 -0.51 4.44 4.22 9pcyA9 PRO 58 HB2 -0.03 -0.11 0.08 -0.04 2.28 2.18 9pcyA9 PRO 58 HB3 -0.02 0.03 0.04 -0.04 2.02 2.04 9pcyA9 PRO 58 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 9pcyA9 PRO 58 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 9pcyA9 PRO 58 HD2 -0.08 0.02 0.24 -0.04 3.68 3.82 9pcyA9 PRO 58 HD3 -0.05 0.43 0.34 -0.04 3.65 4.32 9pcyA9 GLU 59 H -0.02 0.11 0.11 -0.55 8.60 8.26 9pcyA9 GLU 59 HA -0.03 0.13 0.42 -0.75 4.29 4.05 9pcyA9 GLU 59 HB2 0.01 -0.02 0.19 -0.04 2.09 2.24 9pcyA9 GLU 59 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 9pcyA9 GLU 59 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 9pcyA9 GLU 59 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 9pcyA9 GLU 60 H -0.03 0.68 0.34 -0.55 8.60 9.04 9pcyA9 GLU 60 HA -0.02 0.04 0.42 -0.75 4.29 3.98 9pcyA9 GLU 60 HB2 -0.01 -0.09 -0.35 -0.04 2.09 1.59 9pcyA9 GLU 60 HB3 -0.01 0.00 -0.11 -0.04 1.99 1.83 9pcyA9 GLU 60 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 9pcyA9 GLU 60 HG3 -0.01 0.18 0.11 -0.04 2.34 2.59 9pcyA9 GLU 61 H -0.04 0.30 0.16 -0.55 8.60 8.48 9pcyA9 GLU 61 HA -0.03 0.06 0.58 -0.75 4.29 4.14 9pcyA9 GLU 61 HB2 -0.07 0.08 0.12 -0.04 2.09 2.17 9pcyA9 GLU 61 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 9pcyA9 GLU 61 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 9pcyA9 GLU 61 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.23 9pcyA9 LEU 62 H -0.03 0.23 0.24 -0.55 8.37 8.26 9pcyA9 LEU 62 HA -0.05 0.12 0.66 -0.75 4.35 4.33 9pcyA9 LEU 62 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 9pcyA9 LEU 62 HB3 -0.03 0.07 -0.14 -0.04 1.64 1.50 9pcyA9 LEU 62 HG -0.02 0.03 -0.20 -0.04 1.64 1.40 9pcyA9 LEU 62 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 9pcyA9 LEU 62 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 9pcyA9 LEU 63 H 0.01 0.84 0.36 -0.55 8.37 9.04 9pcyA9 LEU 63 HA -0.02 0.06 0.73 -0.75 4.35 4.37 9pcyA9 LEU 63 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.62 9pcyA9 LEU 63 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 9pcyA9 LEU 63 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 9pcyA9 LEU 63 HD13 0.11 0.03 -0.20 -0.04 0.93 0.83 9pcyA9 LEU 63 HD23 0.04 0.01 -0.25 -0.04 0.89 0.66 9pcyA9 ASN 64 H -0.10 0.05 0.16 -0.55 8.53 8.09 9pcyA9 ASN 64 HA -0.14 0.09 0.74 -0.75 4.76 4.70 9pcyA9 ASN 64 HB2 -0.02 0.04 -0.20 -0.04 2.88 2.66 9pcyA9 ASN 64 HB3 -0.08 -0.02 0.03 -0.04 2.79 2.68 9pcyA9 ASN 64 HD21 -0.06 -0.02 -0.15 -0.04 7.03 6.75 9pcyA9 ASN 64 HD22 0.04 0.01 -0.11 -0.04 7.74 7.63 9pcyA9 ALA 65 H -0.17 -0.02 0.17 -0.55 8.40 7.83 9pcyA9 ALA 65 HA -0.31 0.13 0.42 -0.75 4.34 3.83 9pcyA9 ALA 65 HB3 -0.11 0.01 0.11 -0.04 1.41 1.39 9pcyA9 PRO 66 HA -0.21 0.09 0.29 -0.51 4.44 4.09 9pcyA9 PRO 66 HB2 -0.03 -0.03 0.10 -0.04 2.28 2.27 9pcyA9 PRO 66 HB3 0.04 0.12 0.11 -0.04 2.02 2.24 9pcyA9 PRO 66 HG2 0.02 -0.00 0.11 -0.04 2.03 2.11 9pcyA9 PRO 66 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 9pcyA9 PRO 66 HD2 -0.15 0.04 0.23 -0.04 3.68 3.76 9pcyA9 PRO 66 HD3 -0.46 0.20 0.27 -0.04 3.65 3.62 9pcyA9 GLY 67 H -0.02 0.66 0.27 -0.55 8.43 8.78 9pcyA9 GLY 67 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 9pcyA9 GLY 67 HA3 -0.02 0.08 0.61 -0.51 4.01 4.18 9pcyA9 GLU 68 H -0.06 0.48 -0.24 -0.55 8.60 8.24 9pcyA9 GLU 68 HA -0.00 -0.01 0.40 -0.75 4.29 3.93 9pcyA9 GLU 68 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 9pcyA9 GLU 68 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 9pcyA9 GLU 68 HG2 -0.02 0.02 0.07 -0.04 2.34 2.36 9pcyA9 GLU 68 HG3 -0.07 0.17 0.05 -0.04 2.34 2.45 9pcyA9 THR 69 H 0.03 0.11 0.25 -0.55 8.28 8.12 9pcyA9 THR 69 HA 0.08 0.24 0.76 -0.75 4.39 4.72 9pcyA9 THR 69 HB 0.02 -0.03 -0.19 -0.04 4.32 4.08 9pcyA9 THR 69 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 9pcyA9 TYR 70 H 0.19 0.74 0.21 -0.55 8.29 8.89 9pcyA9 TYR 70 HA 0.06 0.11 0.86 -0.75 4.56 4.83 9pcyA9 TYR 70 HB2 0.04 -0.02 -0.02 -0.04 3.06 3.02 9pcyA9 TYR 70 HB3 0.11 0.00 0.14 -0.04 2.98 3.19 9pcyA9 TYR 70 HD2 -0.02 -0.06 -0.01 -0.04 7.15 7.02 9pcyA9 TYR 70 HE2 0.08 0.02 -0.05 -0.04 6.85 6.86 9pcyA9 VAL 71 H -0.20 0.18 0.11 -0.55 8.24 7.78 9pcyA9 VAL 71 HA -0.21 0.31 1.00 -0.75 4.13 4.48 9pcyA9 VAL 71 HB -0.10 -0.02 0.04 -0.04 2.12 2.00 9pcyA9 VAL 71 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.71 9pcyA9 VAL 71 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.70 9pcyA9 VAL 72 H -0.17 0.66 0.38 -0.55 8.24 8.56 9pcyA9 VAL 72 HA -0.11 0.13 0.64 -0.75 4.13 4.03 9pcyA9 VAL 72 HB -0.18 0.11 -0.17 -0.04 2.12 1.83 9pcyA9 VAL 72 HG13 0.24 -0.00 -0.12 -0.04 0.97 1.05 9pcyA9 VAL 72 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 9pcyA9 THR 73 H -0.06 0.27 0.11 -0.55 8.28 8.06 9pcyA9 THR 73 HA -0.07 0.22 0.84 -0.75 4.39 4.62 9pcyA9 THR 73 HB -0.04 -0.04 0.03 -0.04 4.32 4.24 9pcyA9 THR 73 HG23 -0.04 -0.02 -0.30 -0.04 1.22 0.82 9pcyA9 LEU 74 H -0.10 0.46 0.01 -0.55 8.37 8.20 9pcyA9 LEU 74 HA -0.12 0.09 0.80 -0.75 4.35 4.37 9pcyA9 LEU 74 HB2 -0.26 0.01 0.05 -0.04 1.64 1.41 9pcyA9 LEU 74 HB3 -0.42 0.09 -0.06 -0.04 1.64 1.20 9pcyA9 LEU 74 HG -0.25 -0.04 -0.28 -0.04 1.64 1.03 9pcyA9 LEU 74 HD13 -0.91 0.01 -0.15 -0.04 0.93 -0.15 9pcyA9 LEU 74 HD23 -0.42 0.05 -0.20 -0.04 0.89 0.28 9pcyA9 ASP 75 H -0.02 0.21 0.05 -0.55 8.40 8.09 9pcyA9 ASP 75 HA -0.01 0.06 0.52 -0.75 4.63 4.45 9pcyA9 ASP 75 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.68 9pcyA9 ASP 75 HB3 -0.01 0.05 0.01 -0.04 2.70 2.70 9pcyA9 THR 76 H 0.05 0.03 -0.00 -0.55 8.28 7.80 9pcyA9 THR 76 HA 0.04 0.03 0.45 -0.75 4.39 4.15 9pcyA9 THR 76 HB 0.12 0.00 0.10 -0.04 4.32 4.50 9pcyA9 THR 76 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 9pcyA9 LYS 77 H 0.04 0.09 0.22 -0.55 8.42 8.21 9pcyA9 LYS 77 HA 0.08 0.09 0.42 -0.75 4.32 4.16 9pcyA9 LYS 77 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 9pcyA9 LYS 77 HB3 0.03 -0.06 0.14 -0.04 1.79 1.86 9pcyA9 LYS 77 HG2 0.02 -0.06 0.13 -0.04 1.46 1.52 9pcyA9 LYS 77 HG3 0.02 0.00 -0.09 -0.04 1.46 1.35 9pcyA9 LYS 77 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 9pcyA9 LYS 77 HD3 0.01 -0.01 0.06 -0.04 1.68 1.71 9pcyA9 LYS 77 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 9pcyA9 LYS 77 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 9pcyA9 GLY 78 H 0.10 0.64 0.41 -0.55 8.43 9.03 9pcyA9 GLY 78 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 9pcyA9 GLY 78 HA3 -0.02 0.13 0.62 -0.51 4.01 4.24 9pcyA9 THR 79 H -0.03 0.20 0.14 -0.55 8.28 8.05 9pcyA9 THR 79 HA 0.12 0.17 0.98 -0.75 4.39 4.91 9pcyA9 THR 79 HB -0.00 -0.01 0.08 -0.04 4.32 4.35 9pcyA9 THR 79 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 9pcyA9 TYR 80 H 0.28 0.72 0.33 -0.55 8.29 9.07 9pcyA9 TYR 80 HA 0.10 0.31 1.04 -0.75 4.56 5.26 9pcyA9 TYR 80 HB2 0.19 -0.00 0.17 -0.04 3.06 3.37 9pcyA9 TYR 80 HB3 0.38 0.01 -0.04 -0.04 2.98 3.29 9pcyA9 TYR 80 HD2 -0.15 -0.01 -0.23 -0.04 7.15 6.72 9pcyA9 TYR 80 HE2 -0.13 0.05 -0.14 -0.04 6.85 6.59 9pcyA9 SER 81 H 0.16 0.75 0.37 -0.55 8.46 9.20 9pcyA9 SER 81 HA -0.15 0.12 1.03 -0.75 4.49 4.74 9pcyA9 SER 81 HB2 0.05 -0.08 0.24 -0.04 3.95 4.11 9pcyA9 SER 81 HB3 -0.06 0.06 0.17 -0.04 3.93 4.06 9pcyA9 PHE 82 H -0.69 0.81 0.44 -0.55 8.34 8.34 9pcyA9 PHE 82 HA -0.15 0.11 1.01 -0.75 4.62 4.84 9pcyA9 PHE 82 HB2 -0.80 0.00 -0.04 -0.04 3.15 2.27 9pcyA9 PHE 82 HB3 -0.97 -0.01 -0.27 -0.04 3.06 1.76 9pcyA9 PHE 82 HD2 -0.50 0.02 -0.37 -0.04 7.28 6.39 9pcyA9 PHE 82 HE2 -0.97 0.01 -0.37 -0.04 7.38 6.00 9pcyA9 PHE 82 HZ 0.13 0.19 -0.15 -0.04 7.32 7.44 9pcyA9 TYR 83 H -0.16 0.70 0.39 -0.55 8.29 8.67 9pcyA9 TYR 83 HA 0.22 0.21 0.81 -0.75 4.56 5.04 9pcyA9 TYR 83 HB2 0.09 0.08 -0.00 -0.04 3.06 3.19 9pcyA9 TYR 83 HB3 0.02 0.03 -0.20 -0.04 2.98 2.79 9pcyA9 TYR 83 HD2 0.03 0.00 -0.41 -0.04 7.15 6.74 9pcyA9 TYR 83 HE2 0.03 -0.04 -0.20 -0.04 6.85 6.60 9pcyA9 CYS 84 H 0.45 0.79 0.19 -0.55 8.50 9.38 9pcyA9 CYS 84 HA 0.07 0.15 0.74 -0.75 4.58 4.78 9pcyA9 CYS 84 HB2 -0.10 0.08 0.07 -0.04 2.97 2.98 9pcyA9 CYS 84 HB3 0.19 0.09 0.17 -0.04 2.97 3.38 9pcyA9 SER 85 H 0.01 0.19 -0.05 -0.55 8.46 8.06 9pcyA9 SER 85 HA 0.36 -0.00 0.22 -0.75 4.49 4.31 9pcyA9 SER 85 HB2 0.04 0.09 0.01 -0.04 3.95 4.05 9pcyA9 SER 85 HB3 0.18 -0.01 0.03 -0.04 3.93 4.09 9pcyA9 PRO 86 HA -0.12 0.04 0.30 -0.51 4.44 4.15 9pcyA9 PRO 86 HB2 -0.50 0.19 -0.13 -0.04 2.28 1.80 9pcyA9 PRO 86 HB3 -0.28 0.04 0.01 -0.04 2.02 1.74 9pcyA9 PRO 86 HG2 -0.07 0.04 -0.26 -0.04 2.03 1.71 9pcyA9 PRO 86 HG3 -0.07 0.04 -0.09 -0.04 2.03 1.86 9pcyA9 PRO 86 HD2 0.00 0.02 -0.24 -0.04 3.68 3.43 9pcyA9 PRO 86 HD3 -0.02 0.08 -0.01 -0.04 3.65 3.66 9pcyA9 HIS 87 H 0.07 0.50 -0.59 -0.55 8.41 7.84 9pcyA9 HIS 87 HA 0.05 0.08 0.73 -0.75 4.63 4.74 9pcyA9 HIS 87 HB2 0.10 0.04 0.07 -0.04 3.26 3.44 9pcyA9 HIS 87 HB3 0.07 -0.06 0.18 -0.04 3.20 3.35 9pcyA9 HIS 87 HD2 0.02 -0.07 0.07 -0.04 6.97 6.94 9pcyA9 HIS 87 HE1 -0.16 0.18 -0.09 -0.04 7.75 7.64 9pcyA9 GLN 88 H 0.11 0.59 0.07 -0.55 8.47 8.70 9pcyA9 GLN 88 HA 0.13 0.08 0.37 -0.75 4.36 4.18 9pcyA9 GLN 88 HB2 0.16 0.00 0.00 -0.04 2.15 2.28 9pcyA9 GLN 88 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 9pcyA9 GLN 88 HG2 -0.17 0.01 -0.18 -0.04 2.40 2.02 9pcyA9 GLN 88 HG3 -0.30 -0.01 -0.07 -0.04 2.39 1.97 9pcyA9 GLN 88 HE21 -0.76 0.00 -0.09 -0.04 6.97 6.08 9pcyA9 GLN 88 HE22 -0.76 -0.03 -0.08 -0.04 7.69 6.79 9pcyA9 GLY 89 H 0.04 0.18 -0.06 -0.55 8.43 8.03 9pcyA9 GLY 89 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 9pcyA9 GLY 89 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 9pcyA9 ALA 90 H 0.09 0.04 -0.61 -0.55 8.40 7.38 9pcyA9 ALA 90 HA 0.04 0.08 0.50 -0.75 4.34 4.21 9pcyA9 ALA 90 HB3 0.09 0.02 0.13 -0.04 1.41 1.60 9pcyA9 GLY 91 H 0.06 0.45 -0.54 -0.55 8.43 7.85 9pcyA9 GLY 91 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 9pcyA9 GLY 91 HA3 0.04 0.03 0.50 -0.51 4.01 4.07 9pcyA9 MET 92 H 0.14 0.52 -0.03 -0.55 8.47 8.56 9pcyA9 MET 92 HA 0.18 0.24 0.71 -0.75 4.52 4.90 9pcyA9 MET 92 HB2 0.12 0.07 0.09 -0.04 2.15 2.40 9pcyA9 MET 92 HB3 0.24 -0.10 0.11 -0.04 2.03 2.24 9pcyA9 MET 92 HG2 0.03 -0.14 -0.14 -0.04 2.63 2.35 9pcyA9 MET 92 HG3 0.07 0.06 -0.29 -0.04 2.56 2.36 9pcyA9 MET 92 HE3 -0.85 -0.03 -0.37 -0.04 2.10 0.82 9pcyA9 VAL 93 H 0.18 0.56 0.30 -0.55 8.24 8.73 9pcyA9 VAL 93 HA 0.17 0.10 0.97 -0.75 4.13 4.62 9pcyA9 VAL 93 HB -0.05 0.06 0.21 -0.04 2.12 2.31 9pcyA9 VAL 93 HG13 0.07 -0.04 -0.23 -0.04 0.97 0.73 9pcyA9 VAL 93 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.91 9pcyA9 GLY 94 H -0.54 0.71 0.45 -0.55 8.43 8.50 9pcyA9 GLY 94 HA2 -0.29 0.00 0.46 -0.51 4.01 3.67 9pcyA9 GLY 94 HA3 -0.69 0.10 0.48 -0.51 4.01 3.39 9pcyA9 LYS 95 H -0.36 0.81 0.50 -0.55 8.42 8.81 9pcyA9 LYS 95 HA -0.51 0.17 0.94 -0.75 4.32 4.17 9pcyA9 LYS 95 HB2 -0.13 -0.07 0.05 -0.04 1.87 1.67 9pcyA9 LYS 95 HB3 -0.11 0.01 0.00 -0.04 1.79 1.65 9pcyA9 LYS 95 HG2 -0.22 0.06 0.03 -0.04 1.46 1.29 9pcyA9 LYS 95 HG3 -0.21 -0.06 -0.39 -0.04 1.46 0.76 9pcyA9 LYS 95 HD2 -0.06 -0.00 -0.07 -0.04 1.69 1.52 9pcyA9 LYS 95 HD3 -0.08 -0.00 -0.05 -0.04 1.68 1.51 9pcyA9 LYS 95 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 9pcyA9 LYS 95 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 9pcyA9 VAL 96 H 0.03 0.74 0.33 -0.55 8.24 8.78 9pcyA9 VAL 96 HA -0.62 0.16 0.80 -0.75 4.13 3.72 9pcyA9 VAL 96 HB -0.77 0.06 -0.23 -0.04 2.12 1.15 9pcyA9 VAL 96 HG13 0.19 0.03 -0.07 -0.04 0.97 1.08 9pcyA9 VAL 96 HG23 -0.61 -0.02 -0.34 -0.04 0.95 -0.05 9pcyA9 THR 97 H -0.23 0.59 0.27 -0.55 8.28 8.36 9pcyA9 THR 97 HA 0.02 0.16 0.93 -0.75 4.39 4.75 9pcyA9 THR 97 HB -0.01 -0.12 0.27 -0.04 4.32 4.41 9pcyA9 THR 97 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 9pcyA9 VAL 98 H 0.09 0.69 0.29 -0.55 8.24 8.76 9pcyA9 VAL 98 HA -0.03 0.18 0.61 -0.75 4.13 4.14 9pcyA9 VAL 98 HB 0.17 -0.02 0.19 -0.04 2.12 2.41 9pcyA9 VAL 98 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 9pcyA9 VAL 98 HG23 -0.33 0.01 -0.14 -0.04 0.95 0.44 9pcyA9 ASN 99 H 0.01 0.70 0.25 -0.55 8.53 8.94 9pcyA9 ASN 99 HA 0.02 0.14 0.60 -0.75 4.76 4.77 9pcyA9 ASN 99 HB2 0.01 -0.00 0.02 -0.04 2.88 2.88 9pcyA9 ASN 99 HB3 0.02 0.02 -0.25 -0.04 2.79 2.53 9pcyA9 ASN 99 HD21 0.02 0.00 -0.04 -0.04 7.03 6.96 9pcyA9 ASN 99 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66