============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 26 1.000 4.764 -1.637 -4.696 -99.200 -91.000 PHE 36 1.000 -9.495 -2.725 -0.041 -99.200 -91.000 PHE 40 1.000 -19.263 3.767 -2.708 -99.200 -91.000 TYR 48 0.840 -4.817 7.759 0.170 -99.200 -91.000 TYR 50 0.840 -4.139 -4.172 0.773 -99.200 -91.000 TYR 61 0.840 -0.513 5.865 -2.257 -99.200 -91.000 TYR 70 0.840 -16.813 1.518 -4.059 -99.200 -91.000 PHE 76 1.000 2.444 2.793 -3.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ptlA9 GLU 1 HA 0.00 -0.03 0.11 -0.75 4.29 3.61 2ptlA9 GLU 1 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 2ptlA9 GLU 1 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 2ptlA9 GLU 1 HG2 0.00 -0.01 0.03 -0.04 2.34 2.31 2ptlA9 GLU 1 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2ptlA9 ASN 2 H 0.00 0.11 0.03 -0.55 8.53 8.13 2ptlA9 ASN 2 HA 0.00 -0.05 0.34 -0.75 4.76 4.30 2ptlA9 ASN 2 HB2 0.00 -0.05 -0.52 -0.04 2.88 2.27 2ptlA9 ASN 2 HB3 0.00 0.05 0.27 -0.04 2.79 3.07 2ptlA9 ASN 2 HD21 0.00 0.06 -0.12 -0.04 7.03 6.93 2ptlA9 ASN 2 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.63 2ptlA9 LYS 3 H 0.00 0.04 0.05 -0.55 8.42 7.95 2ptlA9 LYS 3 HA 0.00 -0.01 0.29 -0.75 4.32 3.85 2ptlA9 LYS 3 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2ptlA9 LYS 3 HB3 0.00 -0.01 0.16 -0.04 1.79 1.90 2ptlA9 LYS 3 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2ptlA9 LYS 3 HG3 0.00 0.01 -0.24 -0.04 1.46 1.19 2ptlA9 LYS 3 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2ptlA9 LYS 3 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2ptlA9 LYS 3 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2ptlA9 LYS 3 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ptlA9 GLU 4 H 0.00 0.07 0.18 -0.55 8.60 8.31 2ptlA9 GLU 4 HA 0.00 0.01 0.38 -0.75 4.29 3.93 2ptlA9 GLU 4 HB2 0.00 0.13 -0.50 -0.04 2.09 1.68 2ptlA9 GLU 4 HB3 0.00 -0.03 0.17 -0.04 1.99 2.08 2ptlA9 GLU 4 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 2ptlA9 GLU 4 HG3 0.00 -0.05 0.12 -0.04 2.34 2.36 2ptlA9 GLU 5 H 0.00 0.11 0.04 -0.55 8.60 8.20 2ptlA9 GLU 5 HA 0.00 0.16 0.82 -0.75 4.29 4.52 2ptlA9 GLU 5 HB2 0.00 0.04 -0.15 -0.04 2.09 1.94 2ptlA9 GLU 5 HB3 0.00 -0.03 0.18 -0.04 1.99 2.10 2ptlA9 GLU 5 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.23 2ptlA9 GLU 5 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 2ptlA9 THR 6 H 0.00 0.27 0.03 -0.55 8.28 8.04 2ptlA9 THR 6 HA 0.00 0.13 0.67 -0.75 4.39 4.44 2ptlA9 THR 6 HB 0.00 0.05 0.05 -0.04 4.32 4.38 2ptlA9 THR 6 HG23 0.00 -0.02 -0.34 -0.04 1.22 0.82 2ptlA9 PRO 7 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2ptlA9 PRO 7 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2ptlA9 PRO 7 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2ptlA9 PRO 7 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2ptlA9 PRO 7 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2ptlA9 PRO 7 HD2 0.00 0.13 0.21 -0.04 3.68 3.99 2ptlA9 PRO 7 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2ptlA9 GLU 8 H 0.00 -0.02 0.19 -0.55 8.60 8.23 2ptlA9 GLU 8 HA 0.00 0.11 0.36 -0.75 4.29 4.00 2ptlA9 GLU 8 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 2ptlA9 GLU 8 HB3 0.00 0.16 -0.28 -0.04 1.99 1.83 2ptlA9 GLU 8 HG2 0.00 -0.08 -0.10 -0.04 2.34 2.13 2ptlA9 GLU 8 HG3 0.00 0.02 -0.13 -0.04 2.34 2.18 2ptlA9 THR 9 H 0.00 -0.09 0.16 -0.55 8.28 7.80 2ptlA9 THR 9 HA 0.00 0.12 0.63 -0.75 4.39 4.39 2ptlA9 THR 9 HB 0.00 0.01 0.03 -0.04 4.32 4.32 2ptlA9 THR 9 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 2ptlA9 PRO 10 HA 0.00 0.06 0.27 -0.51 4.44 4.26 2ptlA9 PRO 10 HB2 0.01 -0.14 -0.21 -0.04 2.28 1.90 2ptlA9 PRO 10 HB3 0.01 0.14 -0.07 -0.04 2.02 2.05 2ptlA9 PRO 10 HG2 0.01 0.06 -0.12 -0.04 2.03 1.94 2ptlA9 PRO 10 HG3 0.01 0.13 0.06 -0.04 2.03 2.18 2ptlA9 PRO 10 HD2 0.00 -0.06 0.02 -0.04 3.68 3.60 2ptlA9 PRO 10 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 2ptlA9 GLU 11 H 0.01 -0.11 -0.06 -0.55 8.60 7.89 2ptlA9 GLU 11 HA 0.01 0.34 0.80 -0.75 4.29 4.68 2ptlA9 GLU 11 HB2 0.02 -0.26 0.09 -0.04 2.09 1.90 2ptlA9 GLU 11 HB3 0.01 0.09 -0.00 -0.04 1.99 2.04 2ptlA9 GLU 11 HG2 0.01 0.00 -0.28 -0.04 2.34 2.03 2ptlA9 GLU 11 HG3 0.01 -0.07 -0.04 -0.04 2.34 2.20 2ptlA9 THR 12 H 0.02 -0.11 0.02 -0.55 8.28 7.67 2ptlA9 THR 12 HA 0.01 0.21 0.40 -0.75 4.39 4.26 2ptlA9 THR 12 HB 0.01 -0.02 0.11 -0.04 4.32 4.39 2ptlA9 THR 12 HG23 0.01 0.05 0.07 -0.04 1.22 1.30 2ptlA9 ASP 13 H 0.02 -0.07 -0.12 -0.55 8.40 7.68 2ptlA9 ASP 13 HA 0.02 0.26 0.64 -0.75 4.63 4.79 2ptlA9 ASP 13 HB2 0.03 -0.11 -0.08 -0.04 2.71 2.51 2ptlA9 ASP 13 HB3 0.03 -0.08 0.13 -0.04 2.70 2.73 2ptlA9 SER 14 H 0.02 -0.01 0.09 -0.55 8.46 8.02 2ptlA9 SER 14 HA 0.01 0.32 0.95 -0.75 4.49 5.02 2ptlA9 SER 14 HB2 0.02 0.13 0.03 -0.04 3.95 4.09 2ptlA9 SER 14 HB3 0.02 -0.09 0.13 -0.04 3.93 3.96 2ptlA9 GLU 15 H 0.02 0.00 0.15 -0.55 8.60 8.23 2ptlA9 GLU 15 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2ptlA9 GLU 15 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 2ptlA9 GLU 15 HB3 0.01 0.28 0.22 -0.04 1.99 2.45 2ptlA9 GLU 15 HG2 0.01 0.12 -0.21 -0.04 2.34 2.22 2ptlA9 GLU 15 HG3 0.01 -0.31 -0.17 -0.04 2.34 1.82 2ptlA9 GLU 16 H 0.02 0.05 0.15 -0.55 8.60 8.27 2ptlA9 GLU 16 HA -0.00 0.17 0.57 -0.75 4.29 4.28 2ptlA9 GLU 16 HB2 0.02 -0.04 0.21 -0.04 2.09 2.24 2ptlA9 GLU 16 HB3 0.04 -0.02 0.06 -0.04 1.99 2.02 2ptlA9 GLU 16 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 2ptlA9 GLU 16 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2ptlA9 GLU 17 H 0.00 0.29 0.19 -0.55 8.60 8.54 2ptlA9 GLU 17 HA 0.05 -0.01 0.44 -0.75 4.29 4.02 2ptlA9 GLU 17 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 2ptlA9 GLU 17 HB3 0.02 0.03 0.25 -0.04 1.99 2.24 2ptlA9 GLU 17 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 2ptlA9 GLU 17 HG3 0.02 0.02 0.01 -0.04 2.34 2.36 2ptlA9 VAL 18 H 0.12 0.27 0.15 -0.55 8.24 8.23 2ptlA9 VAL 18 HA 0.26 0.26 0.81 -0.75 4.13 4.71 2ptlA9 VAL 18 HB 0.48 0.11 -0.11 -0.04 2.12 2.55 2ptlA9 VAL 18 HG13 0.16 -0.03 -0.25 -0.04 0.97 0.80 2ptlA9 VAL 18 HG23 0.15 -0.00 0.02 -0.04 0.95 1.08 2ptlA9 THR 19 H 0.29 0.19 -0.18 -0.55 8.28 8.03 2ptlA9 THR 19 HA 0.09 0.06 0.80 -0.75 4.39 4.59 2ptlA9 THR 19 HB 0.08 -0.10 0.04 -0.04 4.32 4.30 2ptlA9 THR 19 HG23 0.15 -0.01 0.07 -0.04 1.22 1.40 2ptlA9 ILE 20 H -0.13 0.30 0.22 -0.55 8.25 8.08 2ptlA9 ILE 20 HA -1.39 0.12 0.64 -0.75 4.18 2.79 2ptlA9 ILE 20 HB -0.50 0.14 0.01 -0.04 1.89 1.50 2ptlA9 ILE 20 HG12 -0.32 -0.08 -0.15 -0.04 1.49 0.90 2ptlA9 ILE 20 HG13 -0.81 0.08 0.21 -0.04 1.21 0.64 2ptlA9 ILE 20 HG23 -0.23 0.00 -0.16 -0.04 0.93 0.50 2ptlA9 ILE 20 HD13 -0.63 0.03 0.06 -0.04 0.88 0.30 2ptlA9 LYS 21 H -0.56 0.43 0.24 -0.55 8.42 7.98 2ptlA9 LYS 21 HA -0.56 0.10 0.91 -0.75 4.32 4.01 2ptlA9 LYS 21 HB2 -0.22 0.04 -0.20 -0.04 1.87 1.44 2ptlA9 LYS 21 HB3 -0.21 -0.16 0.05 -0.04 1.79 1.43 2ptlA9 LYS 21 HG2 -0.19 0.03 0.05 -0.04 1.46 1.30 2ptlA9 LYS 21 HG3 -0.20 0.06 0.18 -0.04 1.46 1.46 2ptlA9 LYS 21 HD2 -0.08 0.00 -0.06 -0.04 1.69 1.51 2ptlA9 LYS 21 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.48 2ptlA9 LYS 21 HE2 -0.09 -0.07 -0.08 -0.04 2.99 2.70 2ptlA9 LYS 21 HE3 -0.10 -0.04 -0.12 -0.04 2.99 2.69 2ptlA9 ALA 22 H -0.49 0.35 -0.15 -0.55 8.40 7.57 2ptlA9 ALA 22 HA -0.16 0.23 1.02 -0.75 4.34 4.68 2ptlA9 ALA 22 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 2ptlA9 ASN 23 H -0.12 0.38 0.23 -0.55 8.53 8.47 2ptlA9 ASN 23 HA -0.03 -0.11 0.75 -0.75 4.76 4.62 2ptlA9 ASN 23 HB2 -0.09 -0.04 0.20 -0.04 2.88 2.91 2ptlA9 ASN 23 HB3 -0.06 0.05 0.02 -0.04 2.79 2.76 2ptlA9 ASN 23 HD21 -0.08 -0.04 -0.09 -0.04 7.03 6.78 2ptlA9 ASN 23 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 2ptlA9 LEU 24 H -0.01 0.29 -0.32 -0.55 8.37 7.79 2ptlA9 LEU 24 HA -0.04 0.28 0.85 -0.75 4.35 4.69 2ptlA9 LEU 24 HB2 0.02 -0.10 0.04 -0.04 1.64 1.55 2ptlA9 LEU 24 HB3 -0.19 0.04 0.02 -0.04 1.64 1.47 2ptlA9 LEU 24 HG 0.05 -0.02 -0.42 -0.04 1.64 1.21 2ptlA9 LEU 24 HD13 -0.24 0.01 -0.14 -0.04 0.93 0.52 2ptlA9 LEU 24 HD23 -0.02 0.05 -0.28 -0.04 0.89 0.60 2ptlA9 ILE 25 H -0.06 0.44 -0.03 -0.55 8.25 8.05 2ptlA9 ILE 25 HA 0.03 -0.11 0.91 -0.75 4.18 4.25 2ptlA9 ILE 25 HB -0.00 0.01 0.11 -0.04 1.89 1.96 2ptlA9 ILE 25 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.43 2ptlA9 ILE 25 HG13 -0.04 -0.01 -0.10 -0.04 1.21 1.02 2ptlA9 ILE 25 HG23 0.03 0.03 -0.03 -0.04 0.93 0.93 2ptlA9 ILE 25 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2ptlA9 PHE 26 H 0.24 0.40 0.24 -0.55 8.34 8.67 2ptlA9 PHE 26 HA 0.03 0.15 0.73 -0.75 4.62 4.78 2ptlA9 PHE 26 HB2 -0.05 0.28 -0.12 -0.04 3.15 3.22 2ptlA9 PHE 26 HB3 -0.06 -0.40 0.15 -0.04 3.06 2.71 2ptlA9 PHE 26 HD2 -0.17 0.11 0.04 -0.04 7.28 7.22 2ptlA9 PHE 26 HE2 -0.32 0.02 -0.00 -0.04 7.38 7.03 2ptlA9 PHE 26 HZ -0.34 -0.04 -0.01 -0.04 7.32 6.89 2ptlA9 ALA 27 H 0.21 0.12 0.15 -0.55 8.40 8.34 2ptlA9 ALA 27 HA 0.09 0.14 0.62 -0.75 4.34 4.43 2ptlA9 ALA 27 HB3 0.09 0.00 0.20 -0.04 1.41 1.66 2ptlA9 ASN 28 H 0.13 -0.11 0.08 -0.55 8.53 8.08 2ptlA9 ASN 28 HA 0.03 0.23 0.77 -0.75 4.76 5.04 2ptlA9 ASN 28 HB2 0.00 0.01 0.07 -0.04 2.88 2.92 2ptlA9 ASN 28 HB3 0.02 0.08 0.00 -0.04 2.79 2.86 2ptlA9 ASN 28 HD21 0.00 0.02 -0.07 -0.04 7.03 6.93 2ptlA9 ASN 28 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 2ptlA9 GLY 29 H 0.10 -0.11 0.03 -0.55 8.43 7.91 2ptlA9 GLY 29 HA2 -0.17 0.18 0.70 -0.51 4.01 4.21 2ptlA9 GLY 29 HA3 -0.46 -0.00 0.38 -0.51 4.01 3.42 2ptlA9 SER 30 H 0.02 0.01 -0.78 -0.55 8.46 7.16 2ptlA9 SER 30 HA 0.03 0.00 0.26 -0.75 4.49 4.03 2ptlA9 SER 30 HB2 -0.07 0.02 -0.56 -0.04 3.95 3.29 2ptlA9 SER 30 HB3 -0.01 0.09 0.13 -0.04 3.93 4.10 2ptlA9 THR 31 H 0.06 0.11 0.17 -0.55 8.28 8.06 2ptlA9 THR 31 HA 0.16 -0.01 1.10 -0.75 4.39 4.89 2ptlA9 THR 31 HB 0.06 0.05 0.05 -0.04 4.32 4.44 2ptlA9 THR 31 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 2ptlA9 GLN 32 H 0.06 0.23 -0.06 -0.55 8.47 8.15 2ptlA9 GLN 32 HA 0.05 0.14 0.70 -0.75 4.36 4.50 2ptlA9 GLN 32 HB2 0.14 0.10 -0.19 -0.04 2.15 2.16 2ptlA9 GLN 32 HB3 0.08 -0.06 0.03 -0.04 2.02 2.04 2ptlA9 GLN 32 HG2 0.07 0.01 0.04 -0.04 2.40 2.48 2ptlA9 GLN 32 HG3 0.06 -0.13 0.20 -0.04 2.39 2.48 2ptlA9 GLN 32 HE21 0.03 -0.07 0.11 -0.04 6.97 7.01 2ptlA9 GLN 32 HE22 0.02 -0.02 0.09 -0.04 7.69 7.75 2ptlA9 THR 33 H 0.05 0.31 0.21 -0.55 8.28 8.30 2ptlA9 THR 33 HA 0.00 -0.07 0.84 -0.75 4.39 4.40 2ptlA9 THR 33 HB -0.01 0.03 -0.03 -0.04 4.32 4.27 2ptlA9 THR 33 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2ptlA9 ALA 34 H -0.02 0.17 0.02 -0.55 8.40 8.02 2ptlA9 ALA 34 HA 0.09 0.19 0.93 -0.75 4.34 4.80 2ptlA9 ALA 34 HB3 0.29 -0.05 0.07 -0.04 1.41 1.68 2ptlA9 GLU 35 H -0.07 0.22 0.10 -0.55 8.60 8.30 2ptlA9 GLU 35 HA -0.56 0.07 0.80 -0.75 4.29 3.85 2ptlA9 GLU 35 HB2 -0.14 0.02 -0.26 -0.04 2.09 1.67 2ptlA9 GLU 35 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.87 2ptlA9 GLU 35 HG2 -0.19 0.36 -0.03 -0.04 2.34 2.44 2ptlA9 GLU 35 HG3 -0.14 -0.06 -0.01 -0.04 2.34 2.08 2ptlA9 PHE 36 H -0.90 0.29 0.06 -0.55 8.34 7.24 2ptlA9 PHE 36 HA -0.09 0.18 0.95 -0.75 4.62 4.90 2ptlA9 PHE 36 HB2 -0.11 0.09 -0.00 -0.04 3.15 3.08 2ptlA9 PHE 36 HB3 -0.11 0.01 0.12 -0.04 3.06 3.04 2ptlA9 PHE 36 HD2 -0.19 0.07 -0.31 -0.04 7.28 6.81 2ptlA9 PHE 36 HE2 -0.33 -0.01 -0.14 -0.04 7.38 6.87 2ptlA9 PHE 36 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 2ptlA9 LYS 37 H 0.11 0.18 0.23 -0.55 8.42 8.38 2ptlA9 LYS 37 HA 0.07 0.13 1.02 -0.75 4.32 4.78 2ptlA9 LYS 37 HB2 0.05 -0.00 -0.05 -0.04 1.87 1.82 2ptlA9 LYS 37 HB3 0.06 -0.10 0.05 -0.04 1.79 1.76 2ptlA9 LYS 37 HG2 0.07 -0.13 -0.04 -0.04 1.46 1.31 2ptlA9 LYS 37 HG3 0.02 0.26 0.02 -0.04 1.46 1.72 2ptlA9 LYS 37 HD2 0.01 0.07 -0.17 -0.04 1.69 1.56 2ptlA9 LYS 37 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 2ptlA9 LYS 37 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 2ptlA9 LYS 37 HE3 0.01 0.04 -0.08 -0.04 2.99 2.93 2ptlA9 GLY 38 H 0.11 0.05 0.11 -0.55 8.43 8.16 2ptlA9 GLY 38 HA2 0.10 -0.08 0.38 -0.51 4.01 3.90 2ptlA9 GLY 38 HA3 0.07 0.07 0.44 -0.51 4.01 4.08 2ptlA9 THR 39 H 0.09 0.06 0.12 -0.55 8.28 8.00 2ptlA9 THR 39 HA 0.11 -0.07 0.38 -0.75 4.39 4.05 2ptlA9 THR 39 HB 0.06 0.01 0.02 -0.04 4.32 4.37 2ptlA9 THR 39 HG23 0.06 0.06 -0.34 -0.04 1.22 0.96 2ptlA9 PHE 40 H 0.26 0.04 -0.02 -0.55 8.34 8.06 2ptlA9 PHE 40 HA 0.34 0.20 0.24 -0.75 4.62 4.65 2ptlA9 PHE 40 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 2ptlA9 PHE 40 HB3 0.03 -0.17 0.21 -0.04 3.06 3.10 2ptlA9 PHE 40 HD2 -0.23 -0.13 0.01 -0.04 7.28 6.89 2ptlA9 PHE 40 HE2 -0.92 0.04 -0.04 -0.04 7.38 6.42 2ptlA9 PHE 40 HZ -0.35 0.18 -0.06 -0.04 7.32 7.05 2ptlA9 GLU 41 H 0.51 0.13 0.10 -0.55 8.60 8.79 2ptlA9 GLU 41 HA -0.11 0.22 0.61 -0.75 4.29 4.26 2ptlA9 GLU 41 HB2 0.39 0.08 0.12 -0.04 2.09 2.63 2ptlA9 GLU 41 HB3 0.21 -0.02 0.07 -0.04 1.99 2.21 2ptlA9 GLU 41 HG2 0.07 -0.06 0.01 -0.04 2.34 2.33 2ptlA9 GLU 41 HG3 0.06 0.10 0.14 -0.04 2.34 2.61 2ptlA9 LYS 42 H 0.13 0.02 -0.37 -0.55 8.42 7.65 2ptlA9 LYS 42 HA 0.05 0.09 0.36 -0.75 4.32 4.07 2ptlA9 LYS 42 HB2 0.08 -0.11 0.03 -0.04 1.87 1.83 2ptlA9 LYS 42 HB3 0.05 0.08 -0.08 -0.04 1.79 1.80 2ptlA9 LYS 42 HG2 0.04 0.03 0.09 -0.04 1.46 1.58 2ptlA9 LYS 42 HG3 0.05 -0.01 0.02 -0.04 1.46 1.49 2ptlA9 LYS 42 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 2ptlA9 LYS 42 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 2ptlA9 LYS 42 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2ptlA9 LYS 42 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2ptlA9 ALA 43 H 0.04 0.29 -0.89 -0.55 8.40 7.30 2ptlA9 ALA 43 HA 0.03 0.05 0.64 -0.75 4.34 4.31 2ptlA9 ALA 43 HB3 0.09 0.13 0.07 -0.04 1.41 1.66 2ptlA9 THR 44 H -0.01 0.22 -0.14 -0.55 8.28 7.80 2ptlA9 THR 44 HA -0.00 0.06 0.38 -0.75 4.39 4.08 2ptlA9 THR 44 HB -0.02 0.00 0.29 -0.04 4.32 4.55 2ptlA9 THR 44 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 2ptlA9 SER 45 H 0.05 0.28 -0.38 -0.55 8.46 7.86 2ptlA9 SER 45 HA 0.11 0.06 0.47 -0.75 4.49 4.37 2ptlA9 SER 45 HB2 0.03 0.02 -0.06 -0.04 3.95 3.91 2ptlA9 SER 45 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 2ptlA9 GLU 46 H 0.05 0.20 -0.32 -0.55 8.60 7.98 2ptlA9 GLU 46 HA -0.01 0.02 0.41 -0.75 4.29 3.96 2ptlA9 GLU 46 HB2 -0.04 0.03 0.25 -0.04 2.09 2.29 2ptlA9 GLU 46 HB3 -0.29 -0.01 0.00 -0.04 1.99 1.65 2ptlA9 GLU 46 HG2 -0.18 -0.01 0.04 -0.04 2.34 2.15 2ptlA9 GLU 46 HG3 -0.08 -0.02 0.07 -0.04 2.34 2.27 2ptlA9 ALA 47 H 0.17 0.42 -0.66 -0.55 8.40 7.78 2ptlA9 ALA 47 HA 0.53 0.03 0.53 -0.75 4.34 4.68 2ptlA9 ALA 47 HB3 0.20 0.03 0.02 -0.04 1.41 1.63 2ptlA9 TYR 48 H 0.26 0.49 0.02 -0.55 8.29 8.51 2ptlA9 TYR 48 HA 0.11 0.04 0.37 -0.75 4.56 4.32 2ptlA9 TYR 48 HB2 0.06 0.09 0.20 -0.04 3.06 3.37 2ptlA9 TYR 48 HB3 0.07 0.03 0.01 -0.04 2.98 3.05 2ptlA9 TYR 48 HD2 0.07 0.02 -0.02 -0.04 7.15 7.18 2ptlA9 TYR 48 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 2ptlA9 ALA 49 H 0.19 0.31 -0.61 -0.55 8.40 7.74 2ptlA9 ALA 49 HA 0.15 0.08 0.50 -0.75 4.34 4.31 2ptlA9 ALA 49 HB3 0.08 0.05 0.03 -0.04 1.41 1.53 2ptlA9 TYR 50 H 0.21 0.28 -0.36 -0.55 8.29 7.87 2ptlA9 TYR 50 HA 0.01 0.01 0.47 -0.75 4.56 4.30 2ptlA9 TYR 50 HB2 -0.09 0.15 0.22 -0.04 3.06 3.30 2ptlA9 TYR 50 HB3 0.19 0.08 0.14 -0.04 2.98 3.34 2ptlA9 TYR 50 HD2 0.10 0.03 0.01 -0.04 7.15 7.24 2ptlA9 TYR 50 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 2ptlA9 ALA 51 H 0.14 0.50 -0.31 -0.55 8.40 8.19 2ptlA9 ALA 51 HA 0.09 0.05 0.38 -0.75 4.34 4.11 2ptlA9 ALA 51 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 2ptlA9 ASP 52 H 0.11 0.31 -1.10 -0.55 8.40 7.17 2ptlA9 ASP 52 HA 0.16 0.14 0.77 -0.75 4.63 4.95 2ptlA9 ASP 52 HB2 0.15 0.16 0.10 -0.04 2.71 3.09 2ptlA9 ASP 52 HB3 0.09 0.04 0.06 -0.04 2.70 2.85 2ptlA9 THR 53 H 0.04 0.33 0.04 -0.55 8.28 8.14 2ptlA9 THR 53 HA 0.03 0.08 0.43 -0.75 4.39 4.18 2ptlA9 THR 53 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 2ptlA9 THR 53 HG23 0.04 0.04 0.10 -0.04 1.22 1.36 2ptlA9 LEU 54 H -0.01 0.19 -0.38 -0.55 8.37 7.63 2ptlA9 LEU 54 HA 0.01 0.11 0.46 -0.75 4.35 4.17 2ptlA9 LEU 54 HB2 0.10 -0.02 0.07 -0.04 1.64 1.76 2ptlA9 LEU 54 HB3 -0.08 0.04 0.02 -0.04 1.64 1.58 2ptlA9 LEU 54 HG -0.36 -0.09 -0.10 -0.04 1.64 1.05 2ptlA9 LEU 54 HD13 -0.46 -0.00 -0.09 -0.04 0.93 0.34 2ptlA9 LEU 54 HD23 0.21 -0.09 -0.44 -0.04 0.89 0.53 2ptlA9 LYS 55 H 0.08 0.41 -1.15 -0.55 8.42 7.21 2ptlA9 LYS 55 HA 0.19 0.01 0.38 -0.75 4.32 4.16 2ptlA9 LYS 55 HB2 0.17 0.05 0.07 -0.04 1.87 2.12 2ptlA9 LYS 55 HB3 0.08 0.15 0.18 -0.04 1.79 2.15 2ptlA9 LYS 55 HG2 0.06 0.02 0.00 -0.04 1.46 1.50 2ptlA9 LYS 55 HG3 0.11 -0.08 -0.13 -0.04 1.46 1.32 2ptlA9 LYS 55 HD2 -0.04 -0.09 0.01 -0.04 1.69 1.53 2ptlA9 LYS 55 HD3 0.02 0.07 0.06 -0.04 1.68 1.80 2ptlA9 LYS 55 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 2ptlA9 LYS 55 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2ptlA9 LYS 56 H 0.06 0.46 -0.25 -0.55 8.42 8.14 2ptlA9 LYS 56 HA 0.02 0.16 0.50 -0.75 4.32 4.25 2ptlA9 LYS 56 HB2 -0.00 0.05 0.13 -0.04 1.87 2.01 2ptlA9 LYS 56 HB3 -0.00 -0.02 0.08 -0.04 1.79 1.80 2ptlA9 LYS 56 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.37 2ptlA9 LYS 56 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 2ptlA9 LYS 56 HD2 0.00 0.13 -0.11 -0.04 1.69 1.67 2ptlA9 LYS 56 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 2ptlA9 LYS 56 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2ptlA9 LYS 56 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2ptlA9 ASP 57 H 0.04 0.12 0.09 -0.55 8.40 8.09 2ptlA9 ASP 57 HA 0.04 0.21 0.73 -0.75 4.63 4.86 2ptlA9 ASP 57 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 2ptlA9 ASP 57 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 2ptlA9 ASN 58 H 0.11 0.10 -0.03 -0.55 8.53 8.17 2ptlA9 ASN 58 HA 0.13 0.10 0.59 -0.75 4.76 4.83 2ptlA9 ASN 58 HB2 0.23 0.19 -0.08 -0.04 2.88 3.18 2ptlA9 ASN 58 HB3 0.32 -0.14 0.10 -0.04 2.79 3.03 2ptlA9 ASN 58 HD21 0.11 0.04 0.03 -0.04 7.03 7.18 2ptlA9 ASN 58 HD22 0.13 0.08 0.24 -0.04 7.74 8.15 2ptlA9 GLY 59 H 0.12 -0.05 -0.45 -0.55 8.43 7.51 2ptlA9 GLY 59 HA2 0.05 -0.03 0.31 -0.51 4.01 3.84 2ptlA9 GLY 59 HA3 0.08 0.02 0.57 -0.51 4.01 4.17 2ptlA9 GLU 60 H -0.03 0.05 0.09 -0.55 8.60 8.17 2ptlA9 GLU 60 HA -0.31 0.10 0.28 -0.75 4.29 3.61 2ptlA9 GLU 60 HB2 -0.17 -0.00 0.06 -0.04 2.09 1.93 2ptlA9 GLU 60 HB3 -0.42 0.00 0.19 -0.04 1.99 1.72 2ptlA9 GLU 60 HG2 -0.14 0.05 0.06 -0.04 2.34 2.27 2ptlA9 GLU 60 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.25 2ptlA9 TYR 61 H -1.14 0.14 0.13 -0.55 8.29 6.87 2ptlA9 TYR 61 HA -0.22 0.22 0.91 -0.75 4.56 4.72 2ptlA9 TYR 61 HB2 -0.43 -0.02 -0.19 -0.04 3.06 2.38 2ptlA9 TYR 61 HB3 -0.94 0.01 -0.73 -0.04 2.98 1.28 2ptlA9 TYR 61 HD2 -2.11 -0.00 -0.54 -0.04 7.15 4.46 2ptlA9 TYR 61 HE2 -0.69 0.18 -0.05 -0.04 6.85 6.25 2ptlA9 THR 62 H 0.03 0.40 0.19 -0.55 8.28 8.35 2ptlA9 THR 62 HA 0.08 0.12 0.87 -0.75 4.39 4.71 2ptlA9 THR 62 HB 0.01 0.01 0.15 -0.04 4.32 4.44 2ptlA9 THR 62 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 2ptlA9 VAL 63 H 0.17 0.15 0.10 -0.55 8.24 8.10 2ptlA9 VAL 63 HA -0.15 0.03 0.47 -0.75 4.13 3.73 2ptlA9 VAL 63 HB 0.23 0.00 0.04 -0.04 2.12 2.35 2ptlA9 VAL 63 HG13 0.23 -0.01 0.03 -0.04 0.97 1.18 2ptlA9 VAL 63 HG23 0.05 0.00 -0.10 -0.04 0.95 0.87 2ptlA9 ASP 64 H -0.09 0.17 0.06 -0.55 8.40 8.00 2ptlA9 ASP 64 HA -0.00 0.14 0.57 -0.75 4.63 4.58 2ptlA9 ASP 64 HB2 -0.06 -0.01 0.21 -0.04 2.71 2.82 2ptlA9 ASP 64 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 2ptlA9 VAL 65 H 0.01 0.16 0.11 -0.55 8.24 7.96 2ptlA9 VAL 65 HA 0.02 0.24 0.87 -0.75 4.13 4.51 2ptlA9 VAL 65 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 2ptlA9 VAL 65 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 2ptlA9 VAL 65 HG23 0.04 0.01 -0.39 -0.04 0.95 0.57 2ptlA9 ALA 66 H 0.02 0.65 0.18 -0.55 8.40 8.70 2ptlA9 ALA 66 HA 0.03 0.19 0.85 -0.75 4.34 4.66 2ptlA9 ALA 66 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2ptlA9 ASP 67 H 0.04 0.23 0.17 -0.55 8.40 8.29 2ptlA9 ASP 67 HA 0.06 0.11 0.38 -0.75 4.63 4.43 2ptlA9 ASP 67 HB2 0.06 -0.00 -0.12 -0.04 2.71 2.60 2ptlA9 ASP 67 HB3 0.16 -0.15 0.26 -0.04 2.70 2.92 2ptlA9 LYS 68 H 0.06 0.06 -0.22 -0.55 8.42 7.76 2ptlA9 LYS 68 HA 0.06 0.03 0.22 -0.75 4.32 3.88 2ptlA9 LYS 68 HB2 0.06 0.02 0.13 -0.04 1.87 2.03 2ptlA9 LYS 68 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2ptlA9 LYS 68 HG2 0.10 -0.10 -0.63 -0.04 1.46 0.78 2ptlA9 LYS 68 HG3 0.21 0.10 0.17 -0.04 1.46 1.90 2ptlA9 LYS 68 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2ptlA9 LYS 68 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2ptlA9 LYS 68 HE2 -0.12 -0.00 -0.01 -0.04 2.99 2.81 2ptlA9 LYS 68 HE3 0.10 0.06 -0.02 -0.04 2.99 3.10 2ptlA9 GLY 69 H 0.08 0.03 -0.39 -0.55 8.43 7.60 2ptlA9 GLY 69 HA2 0.08 -0.04 0.21 -0.51 4.01 3.74 2ptlA9 GLY 69 HA3 0.12 0.04 0.38 -0.51 4.01 4.04 2ptlA9 TYR 70 H 0.18 0.33 -0.41 -0.55 8.29 7.85 2ptlA9 TYR 70 HA -0.19 0.13 0.90 -0.75 4.56 4.65 2ptlA9 TYR 70 HB2 0.13 0.28 0.08 -0.04 3.06 3.51 2ptlA9 TYR 70 HB3 -0.00 -0.09 0.04 -0.04 2.98 2.89 2ptlA9 TYR 70 HD2 -0.38 0.08 -0.04 -0.04 7.15 6.77 2ptlA9 TYR 70 HE2 -0.79 -0.10 -0.63 -0.04 6.85 5.30 2ptlA9 THR 71 H 0.07 0.28 -0.03 -0.55 8.28 8.04 2ptlA9 THR 71 HA -0.13 0.19 0.77 -0.75 4.39 4.47 2ptlA9 THR 71 HB -0.00 -0.19 -0.10 -0.04 4.32 3.99 2ptlA9 THR 71 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.94 2ptlA9 LEU 72 H -0.14 0.52 0.19 -0.55 8.37 8.39 2ptlA9 LEU 72 HA -0.06 0.25 0.85 -0.75 4.35 4.64 2ptlA9 LEU 72 HB2 -0.14 -0.09 0.08 -0.04 1.64 1.45 2ptlA9 LEU 72 HB3 -0.04 0.14 0.00 -0.04 1.64 1.70 2ptlA9 LEU 72 HG -0.15 0.31 0.28 -0.04 1.64 2.04 2ptlA9 LEU 72 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 2ptlA9 LEU 72 HD23 -0.06 -0.04 -0.37 -0.04 0.89 0.38 2ptlA9 ASN 73 H -0.07 0.16 -0.06 -0.55 8.53 8.01 2ptlA9 ASN 73 HA -0.11 0.04 0.56 -0.75 4.76 4.50 2ptlA9 ASN 73 HB2 -0.06 -0.05 0.14 -0.04 2.88 2.87 2ptlA9 ASN 73 HB3 -0.07 0.06 0.11 -0.04 2.79 2.86 2ptlA9 ASN 73 HD21 -0.07 -0.09 -0.24 -0.04 7.03 6.59 2ptlA9 ASN 73 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.61 2ptlA9 ILE 74 H -0.22 0.32 0.26 -0.55 8.25 8.06 2ptlA9 ILE 74 HA -0.54 0.04 0.46 -0.75 4.18 3.39 2ptlA9 ILE 74 HB -0.41 0.39 0.32 -0.04 1.89 2.14 2ptlA9 ILE 74 HG12 -0.86 -0.03 -0.07 -0.04 1.49 0.50 2ptlA9 ILE 74 HG13 -0.41 -0.11 -0.14 -0.04 1.21 0.51 2ptlA9 ILE 74 HG23 -2.21 -0.00 -0.16 -0.04 0.93 -1.49 2ptlA9 ILE 74 HD13 -0.20 -0.01 0.02 -0.04 0.88 0.65 2ptlA9 LYS 75 H -0.22 0.33 0.23 -0.55 8.42 8.20 2ptlA9 LYS 75 HA -0.01 0.18 0.84 -0.75 4.32 4.57 2ptlA9 LYS 75 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 2ptlA9 LYS 75 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 2ptlA9 LYS 75 HG2 -0.02 -0.07 -0.07 -0.04 1.46 1.26 2ptlA9 LYS 75 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 2ptlA9 LYS 75 HD2 0.04 0.16 -0.16 -0.04 1.69 1.69 2ptlA9 LYS 75 HD3 0.04 0.05 -0.15 -0.04 1.68 1.58 2ptlA9 LYS 75 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.82 2ptlA9 LYS 75 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2ptlA9 PHE 76 H 0.32 0.55 0.23 -0.55 8.34 8.89 2ptlA9 PHE 76 HA 0.09 0.12 0.43 -0.75 4.62 4.51 2ptlA9 PHE 76 HB2 -0.14 -0.15 0.12 -0.04 3.15 2.94 2ptlA9 PHE 76 HB3 0.01 0.21 -0.11 -0.04 3.06 3.13 2ptlA9 PHE 76 HD2 -0.18 0.19 -0.14 -0.04 7.28 7.11 2ptlA9 PHE 76 HE2 -0.17 0.00 -0.13 -0.04 7.38 7.04 2ptlA9 PHE 76 HZ 0.05 0.05 -0.04 -0.04 7.32 7.34 2ptlA9 ALA 77 H 0.09 0.61 0.19 -0.55 8.40 8.75 2ptlA9 ALA 77 HA 0.06 -0.01 0.40 -0.75 4.34 4.03 2ptlA9 ALA 77 HB3 0.04 -0.03 0.16 -0.04 1.41 1.54 2ptlA9 GLY 78 H 0.08 0.11 0.07 -0.55 8.43 8.14 2ptlA9 GLY 78 HA2 0.10 -0.04 0.21 -0.51 4.01 3.77 2ptlA9 GLY 78 HA3 0.07 0.14 0.55 -0.51 4.01 4.26