============================================================================= 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 4.103 -0.717 -5.572 -99.200 -91.000 PHE 36 1.000 -9.802 -2.244 0.023 -99.200 -91.000 PHE 40 1.000 -19.101 4.279 -2.807 -99.200 -91.000 TYR 48 0.840 -5.377 8.089 0.319 -99.200 -91.000 TYR 50 0.840 -4.620 -3.642 0.716 -99.200 -91.000 TYR 61 0.840 0.180 5.219 -1.972 -99.200 -91.000 TYR 70 0.840 -16.557 1.900 -4.070 -99.200 -91.000 PHE 76 1.000 2.760 2.336 -3.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ptlA13 GLU 1 HA 0.00 -0.02 0.19 -0.75 4.29 3.71 2ptlA13 GLU 1 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 2ptlA13 GLU 1 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2ptlA13 GLU 1 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 2ptlA13 GLU 1 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2ptlA13 ASN 2 H 0.00 0.18 0.03 -0.55 8.53 8.19 2ptlA13 ASN 2 HA 0.00 0.13 0.83 -0.75 4.76 4.97 2ptlA13 ASN 2 HB2 0.00 -0.04 -0.01 -0.04 2.88 2.79 2ptlA13 ASN 2 HB3 0.00 0.04 -0.13 -0.04 2.79 2.66 2ptlA13 ASN 2 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 2ptlA13 ASN 2 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.63 2ptlA13 LYS 3 H 0.00 0.16 0.05 -0.55 8.42 8.08 2ptlA13 LYS 3 HA 0.00 0.01 0.37 -0.75 4.32 3.95 2ptlA13 LYS 3 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 2ptlA13 LYS 3 HB3 0.00 0.05 0.14 -0.04 1.79 1.93 2ptlA13 LYS 3 HG2 0.00 -0.05 0.08 -0.04 1.46 1.46 2ptlA13 LYS 3 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 2ptlA13 LYS 3 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 2ptlA13 LYS 3 HD3 0.00 0.03 0.07 -0.04 1.68 1.74 2ptlA13 LYS 3 HE2 0.00 0.04 0.05 -0.04 2.99 3.03 2ptlA13 LYS 3 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2ptlA13 GLU 4 H 0.00 0.12 0.31 -0.55 8.60 8.49 2ptlA13 GLU 4 HA 0.00 0.03 0.33 -0.75 4.29 3.90 2ptlA13 GLU 4 HB2 0.00 0.03 -0.03 -0.04 2.09 2.05 2ptlA13 GLU 4 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2ptlA13 GLU 4 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2ptlA13 GLU 4 HG3 0.00 0.00 0.16 -0.04 2.34 2.47 2ptlA13 GLU 5 H 0.00 -0.14 -0.78 -0.55 8.60 7.14 2ptlA13 GLU 5 HA 0.00 -0.03 0.23 -0.75 4.29 3.73 2ptlA13 GLU 5 HB2 0.00 0.16 -0.46 -0.04 2.09 1.75 2ptlA13 GLU 5 HB3 0.00 -0.06 0.29 -0.04 1.99 2.18 2ptlA13 GLU 5 HG2 0.00 -0.07 0.07 -0.04 2.34 2.29 2ptlA13 GLU 5 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 2ptlA13 THR 6 H 0.00 -0.02 0.05 -0.55 8.28 7.77 2ptlA13 THR 6 HA 0.00 0.10 0.34 -0.75 4.39 4.07 2ptlA13 THR 6 HB 0.00 0.03 0.10 -0.04 4.32 4.40 2ptlA13 THR 6 HG23 0.00 -0.00 -0.36 -0.04 1.22 0.82 2ptlA13 PRO 7 HA 0.00 0.09 0.40 -0.51 4.44 4.42 2ptlA13 PRO 7 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 2ptlA13 PRO 7 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2ptlA13 PRO 7 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2ptlA13 PRO 7 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2ptlA13 PRO 7 HD2 0.00 -0.13 0.21 -0.04 3.68 3.73 2ptlA13 PRO 7 HD3 0.00 0.17 0.11 -0.04 3.65 3.89 2ptlA13 GLU 8 H 0.00 -0.12 -0.19 -0.55 8.60 7.74 2ptlA13 GLU 8 HA 0.00 0.08 0.34 -0.75 4.29 3.96 2ptlA13 GLU 8 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 2ptlA13 GLU 8 HB3 0.00 0.05 0.10 -0.04 1.99 2.11 2ptlA13 GLU 8 HG2 0.00 0.09 0.08 -0.04 2.34 2.48 2ptlA13 GLU 8 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 2ptlA13 THR 9 H 0.00 0.01 0.04 -0.55 8.28 7.79 2ptlA13 THR 9 HA 0.00 0.01 0.38 -0.75 4.39 4.02 2ptlA13 THR 9 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 2ptlA13 THR 9 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2ptlA13 PRO 10 HA 0.00 0.07 0.34 -0.51 4.44 4.34 2ptlA13 PRO 10 HB2 0.00 0.03 0.17 -0.04 2.28 2.45 2ptlA13 PRO 10 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2ptlA13 PRO 10 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 2ptlA13 PRO 10 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2ptlA13 PRO 10 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 2ptlA13 PRO 10 HD3 0.00 0.07 0.19 -0.04 3.65 3.87 2ptlA13 GLU 11 H 0.00 0.16 0.12 -0.55 8.60 8.34 2ptlA13 GLU 11 HA 0.00 0.03 0.40 -0.75 4.29 3.96 2ptlA13 GLU 11 HB2 0.00 0.23 -0.35 -0.04 2.09 1.93 2ptlA13 GLU 11 HB3 0.00 -0.08 -0.00 -0.04 1.99 1.87 2ptlA13 GLU 11 HG2 0.00 -0.06 0.00 -0.04 2.34 2.25 2ptlA13 GLU 11 HG3 0.00 0.01 0.05 -0.04 2.34 2.37 2ptlA13 THR 12 H 0.00 0.38 0.09 -0.55 8.28 8.21 2ptlA13 THR 12 HA 0.01 0.14 0.88 -0.75 4.39 4.66 2ptlA13 THR 12 HB 0.00 0.12 0.19 -0.04 4.32 4.59 2ptlA13 THR 12 HG23 0.00 -0.01 0.12 -0.04 1.22 1.29 2ptlA13 ASP 13 H 0.01 -0.05 -0.45 -0.55 8.40 7.37 2ptlA13 ASP 13 HA 0.01 -0.03 0.50 -0.75 4.63 4.36 2ptlA13 ASP 13 HB2 0.00 0.32 -0.16 -0.04 2.71 2.83 2ptlA13 ASP 13 HB3 0.01 -0.15 0.16 -0.04 2.70 2.67 2ptlA13 SER 14 H 0.01 -0.02 0.04 -0.55 8.46 7.94 2ptlA13 SER 14 HA 0.01 0.18 0.61 -0.75 4.49 4.54 2ptlA13 SER 14 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 2ptlA13 SER 14 HB3 0.01 -0.07 -0.34 -0.04 3.93 3.49 2ptlA13 GLU 15 H 0.01 -0.05 0.14 -0.55 8.60 8.16 2ptlA13 GLU 15 HA 0.02 0.07 0.23 -0.75 4.29 3.86 2ptlA13 GLU 15 HB2 0.02 0.01 -0.51 -0.04 2.09 1.57 2ptlA13 GLU 15 HB3 0.02 -0.08 0.19 -0.04 1.99 2.08 2ptlA13 GLU 15 HG2 0.02 0.09 0.26 -0.04 2.34 2.67 2ptlA13 GLU 15 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 2ptlA13 GLU 16 H 0.02 -0.01 0.12 -0.55 8.60 8.17 2ptlA13 GLU 16 HA 0.03 0.11 0.62 -0.75 4.29 4.29 2ptlA13 GLU 16 HB2 0.01 -0.07 0.19 -0.04 2.09 2.18 2ptlA13 GLU 16 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 2ptlA13 GLU 16 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 2ptlA13 GLU 16 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 2ptlA13 GLU 17 H 0.04 0.21 0.10 -0.55 8.60 8.40 2ptlA13 GLU 17 HA 0.02 0.21 0.87 -0.75 4.29 4.64 2ptlA13 GLU 17 HB2 0.03 -0.02 -0.26 -0.04 2.09 1.79 2ptlA13 GLU 17 HB3 0.04 -0.10 0.12 -0.04 1.99 2.01 2ptlA13 GLU 17 HG2 0.04 0.00 -0.07 -0.04 2.34 2.27 2ptlA13 GLU 17 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 2ptlA13 VAL 18 H 0.06 0.11 0.12 -0.55 8.24 7.98 2ptlA13 VAL 18 HA 0.05 0.19 0.87 -0.75 4.13 4.49 2ptlA13 VAL 18 HB 0.16 0.39 0.27 -0.04 2.12 2.90 2ptlA13 VAL 18 HG13 0.19 -0.04 -0.02 -0.04 0.97 1.06 2ptlA13 VAL 18 HG23 0.09 -0.08 -0.13 -0.04 0.95 0.79 2ptlA13 THR 19 H 0.11 0.20 -0.01 -0.55 8.28 8.03 2ptlA13 THR 19 HA 0.11 0.07 1.02 -0.75 4.39 4.84 2ptlA13 THR 19 HB 0.08 -0.04 0.18 -0.04 4.32 4.50 2ptlA13 THR 19 HG23 0.05 0.08 -0.05 -0.04 1.22 1.25 2ptlA13 ILE 20 H 0.07 0.16 0.01 -0.55 8.25 7.94 2ptlA13 ILE 20 HA -0.39 0.13 0.63 -0.75 4.18 3.79 2ptlA13 ILE 20 HB -0.82 0.08 -0.05 -0.04 1.89 1.06 2ptlA13 ILE 20 HG12 -0.67 -0.05 -0.17 -0.04 1.49 0.55 2ptlA13 ILE 20 HG13 -1.15 0.08 0.10 -0.04 1.21 0.20 2ptlA13 ILE 20 HG23 -0.26 -0.04 -0.17 -0.04 0.93 0.43 2ptlA13 ILE 20 HD13 -1.35 0.02 0.03 -0.04 0.88 -0.46 2ptlA13 LYS 21 H -0.19 0.27 0.04 -0.55 8.42 7.99 2ptlA13 LYS 21 HA 0.02 0.14 0.95 -0.75 4.32 4.68 2ptlA13 LYS 21 HB2 -0.01 0.01 -0.14 -0.04 1.87 1.70 2ptlA13 LYS 21 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.69 2ptlA13 LYS 21 HG2 -0.08 0.36 0.20 -0.04 1.46 1.89 2ptlA13 LYS 21 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.30 2ptlA13 LYS 21 HD2 -0.06 -0.09 -0.30 -0.04 1.69 1.20 2ptlA13 LYS 21 HD3 -0.08 -0.00 -0.11 -0.04 1.68 1.45 2ptlA13 LYS 21 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 2ptlA13 LYS 21 HE3 -0.04 -0.05 -0.08 -0.04 2.99 2.78 2ptlA13 ALA 22 H 0.06 0.17 -0.19 -0.55 8.40 7.90 2ptlA13 ALA 22 HA -0.05 0.29 0.92 -0.75 4.34 4.74 2ptlA13 ALA 22 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 2ptlA13 ASN 23 H -0.10 0.46 0.16 -0.55 8.53 8.51 2ptlA13 ASN 23 HA -0.10 -0.10 0.71 -0.75 4.76 4.51 2ptlA13 ASN 23 HB2 -0.08 0.02 0.22 -0.04 2.88 2.99 2ptlA13 ASN 23 HB3 -0.07 -0.06 0.20 -0.04 2.79 2.82 2ptlA13 ASN 23 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 2ptlA13 ASN 23 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.63 2ptlA13 LEU 24 H -0.05 0.28 0.21 -0.55 8.37 8.26 2ptlA13 LEU 24 HA -0.02 -0.01 0.55 -0.75 4.35 4.12 2ptlA13 LEU 24 HB2 0.10 0.09 0.03 -0.04 1.64 1.82 2ptlA13 LEU 24 HB3 0.13 -0.05 0.08 -0.04 1.64 1.76 2ptlA13 LEU 24 HG 0.01 0.08 -0.71 -0.04 1.64 0.99 2ptlA13 LEU 24 HD13 0.31 -0.01 -0.14 -0.04 0.93 1.05 2ptlA13 LEU 24 HD23 0.13 -0.04 0.12 -0.04 0.89 1.05 2ptlA13 ILE 25 H -0.12 0.38 0.15 -0.55 8.25 8.12 2ptlA13 ILE 25 HA -0.03 -0.02 0.85 -0.75 4.18 4.23 2ptlA13 ILE 25 HB -0.05 0.07 0.18 -0.04 1.89 2.04 2ptlA13 ILE 25 HG12 -0.05 -0.13 -0.04 -0.04 1.49 1.23 2ptlA13 ILE 25 HG13 -0.07 0.19 0.13 -0.04 1.21 1.42 2ptlA13 ILE 25 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 2ptlA13 ILE 25 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 2ptlA13 PHE 26 H 0.14 0.15 0.08 -0.55 8.34 8.15 2ptlA13 PHE 26 HA 0.04 0.20 0.87 -0.75 4.62 4.98 2ptlA13 PHE 26 HB2 -0.11 -0.05 -0.07 -0.04 3.15 2.88 2ptlA13 PHE 26 HB3 -0.09 -0.13 0.05 -0.04 3.06 2.84 2ptlA13 PHE 26 HD2 -0.27 0.09 -0.00 -0.04 7.28 7.06 2ptlA13 PHE 26 HE2 -0.87 -0.00 -0.06 -0.04 7.38 6.40 2ptlA13 PHE 26 HZ -0.82 -0.01 -0.07 -0.04 7.32 6.38 2ptlA13 ALA 27 H 0.20 0.21 0.08 -0.55 8.40 8.34 2ptlA13 ALA 27 HA 0.07 0.15 0.60 -0.75 4.34 4.41 2ptlA13 ALA 27 HB3 0.08 0.06 0.09 -0.04 1.41 1.60 2ptlA13 ASN 28 H 0.12 0.01 -0.06 -0.55 8.53 8.06 2ptlA13 ASN 28 HA 0.03 0.11 0.34 -0.75 4.76 4.48 2ptlA13 ASN 28 HB2 -0.03 0.07 -0.02 -0.04 2.88 2.86 2ptlA13 ASN 28 HB3 -0.00 0.04 0.09 -0.04 2.79 2.87 2ptlA13 ASN 28 HD21 -0.03 0.06 0.01 -0.04 7.03 7.03 2ptlA13 ASN 28 HD22 -0.21 0.03 -0.02 -0.04 7.74 7.50 2ptlA13 GLY 29 H 0.07 0.01 -0.94 -0.55 8.43 7.01 2ptlA13 GLY 29 HA2 0.03 0.03 0.22 -0.51 4.01 3.78 2ptlA13 GLY 29 HA3 0.01 0.22 0.80 -0.51 4.01 4.53 2ptlA13 SER 30 H 0.04 -0.07 -0.23 -0.55 8.46 7.65 2ptlA13 SER 30 HA -0.01 0.26 0.88 -0.75 4.49 4.87 2ptlA13 SER 30 HB2 -0.18 -0.11 0.04 -0.04 3.95 3.67 2ptlA13 SER 30 HB3 -0.15 0.05 0.07 -0.04 3.93 3.86 2ptlA13 THR 31 H 0.04 0.21 -0.11 -0.55 8.28 7.87 2ptlA13 THR 31 HA 0.17 0.01 0.74 -0.75 4.39 4.55 2ptlA13 THR 31 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 2ptlA13 THR 31 HG23 0.04 -0.01 0.00 -0.04 1.22 1.22 2ptlA13 GLN 32 H 0.08 0.47 0.23 -0.55 8.47 8.71 2ptlA13 GLN 32 HA 0.01 0.08 0.66 -0.75 4.36 4.36 2ptlA13 GLN 32 HB2 0.08 0.05 -0.21 -0.04 2.15 2.03 2ptlA13 GLN 32 HB3 0.06 0.01 -0.10 -0.04 2.02 1.95 2ptlA13 GLN 32 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 2ptlA13 GLN 32 HG3 0.00 -0.06 0.14 -0.04 2.39 2.43 2ptlA13 GLN 32 HE21 -0.05 -0.03 -0.17 -0.04 6.97 6.68 2ptlA13 GLN 32 HE22 -0.04 -0.07 -0.16 -0.04 7.69 7.38 2ptlA13 THR 33 H -0.02 0.19 0.15 -0.55 8.28 8.04 2ptlA13 THR 33 HA -0.07 -0.03 0.99 -0.75 4.39 4.52 2ptlA13 THR 33 HB -0.08 0.08 -0.01 -0.04 4.32 4.28 2ptlA13 THR 33 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 2ptlA13 ALA 34 H -0.20 0.21 0.04 -0.55 8.40 7.91 2ptlA13 ALA 34 HA -0.32 0.17 0.87 -0.75 4.34 4.31 2ptlA13 ALA 34 HB3 -1.03 -0.05 0.08 -0.04 1.41 0.37 2ptlA13 GLU 35 H -0.71 0.22 0.15 -0.55 8.60 7.72 2ptlA13 GLU 35 HA -0.27 0.06 0.76 -0.75 4.29 4.09 2ptlA13 GLU 35 HB2 -0.11 0.06 -0.02 -0.04 2.09 1.99 2ptlA13 GLU 35 HB3 -0.15 0.09 -0.17 -0.04 1.99 1.72 2ptlA13 GLU 35 HG2 -0.14 0.01 -0.18 -0.04 2.34 1.99 2ptlA13 GLU 35 HG3 -0.24 -0.04 0.13 -0.04 2.34 2.15 2ptlA13 PHE 36 H 0.19 0.63 0.29 -0.55 8.34 8.90 2ptlA13 PHE 36 HA -0.03 0.19 0.86 -0.75 4.62 4.89 2ptlA13 PHE 36 HB2 -0.08 -0.02 -0.03 -0.04 3.15 2.98 2ptlA13 PHE 36 HB3 -0.02 0.01 0.13 -0.04 3.06 3.13 2ptlA13 PHE 36 HD2 -0.07 0.12 -0.15 -0.04 7.28 7.14 2ptlA13 PHE 36 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 2ptlA13 PHE 36 HZ -0.25 0.03 0.01 -0.04 7.32 7.07 2ptlA13 LYS 37 H 0.15 0.22 0.24 -0.55 8.42 8.48 2ptlA13 LYS 37 HA 0.10 0.10 0.84 -0.75 4.32 4.60 2ptlA13 LYS 37 HB2 0.06 -0.04 -0.26 -0.04 1.87 1.58 2ptlA13 LYS 37 HB3 0.06 0.00 -0.03 -0.04 1.79 1.78 2ptlA13 LYS 37 HG2 0.06 -0.07 0.05 -0.04 1.46 1.46 2ptlA13 LYS 37 HG3 0.07 0.14 0.37 -0.04 1.46 2.00 2ptlA13 LYS 37 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 2ptlA13 LYS 37 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 2ptlA13 LYS 37 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.81 2ptlA13 LYS 37 HE3 0.03 0.25 -0.37 -0.04 2.99 2.86 2ptlA13 GLY 38 H 0.08 0.34 0.24 -0.55 8.43 8.54 2ptlA13 GLY 38 HA2 0.06 -0.05 0.41 -0.51 4.01 3.93 2ptlA13 GLY 38 HA3 0.06 0.08 0.96 -0.51 4.01 4.60 2ptlA13 THR 39 H 0.06 0.13 0.13 -0.55 8.28 8.05 2ptlA13 THR 39 HA 0.10 0.05 0.34 -0.75 4.39 4.13 2ptlA13 THR 39 HB 0.05 0.09 0.14 -0.04 4.32 4.56 2ptlA13 THR 39 HG23 0.02 -0.05 -0.24 -0.04 1.22 0.91 2ptlA13 PHE 40 H 0.22 -0.00 0.15 -0.55 8.34 8.15 2ptlA13 PHE 40 HA 0.33 0.36 0.90 -0.75 4.62 5.46 2ptlA13 PHE 40 HB2 0.03 0.10 0.07 -0.04 3.15 3.31 2ptlA13 PHE 40 HB3 0.07 -0.21 0.26 -0.04 3.06 3.14 2ptlA13 PHE 40 HD2 -0.06 -0.07 -0.02 -0.04 7.28 7.08 2ptlA13 PHE 40 HE2 -0.27 0.04 -0.03 -0.04 7.38 7.08 2ptlA13 PHE 40 HZ -0.13 0.17 0.01 -0.04 7.32 7.33 2ptlA13 GLU 41 H 0.52 0.17 0.20 -0.55 8.60 8.95 2ptlA13 GLU 41 HA 0.05 0.24 0.71 -0.75 4.29 4.54 2ptlA13 GLU 41 HB2 0.53 0.11 0.11 -0.04 2.09 2.80 2ptlA13 GLU 41 HB3 0.22 0.00 0.11 -0.04 1.99 2.28 2ptlA13 GLU 41 HG2 0.07 -0.13 0.12 -0.04 2.34 2.36 2ptlA13 GLU 41 HG3 0.16 0.13 0.09 -0.04 2.34 2.68 2ptlA13 LYS 42 H 0.10 0.04 -0.07 -0.55 8.42 7.94 2ptlA13 LYS 42 HA 0.01 0.12 0.39 -0.75 4.32 4.08 2ptlA13 LYS 42 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 2ptlA13 LYS 42 HB3 0.02 0.03 -0.05 -0.04 1.79 1.75 2ptlA13 LYS 42 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 2ptlA13 LYS 42 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 2ptlA13 LYS 42 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 2ptlA13 LYS 42 HD3 0.02 0.06 0.04 -0.04 1.68 1.75 2ptlA13 LYS 42 HE2 0.01 0.03 0.07 -0.04 2.99 3.05 2ptlA13 LYS 42 HE3 0.01 -0.05 0.13 -0.04 2.99 3.03 2ptlA13 ALA 43 H -0.09 0.10 -0.87 -0.55 8.40 7.00 2ptlA13 ALA 43 HA -0.26 0.09 0.47 -0.75 4.34 3.88 2ptlA13 ALA 43 HB3 -0.39 0.05 -0.14 -0.04 1.41 0.89 2ptlA13 THR 44 H -0.22 0.09 -0.22 -0.55 8.28 7.38 2ptlA13 THR 44 HA -0.32 0.08 0.39 -0.75 4.39 3.78 2ptlA13 THR 44 HB -0.03 0.10 0.23 -0.04 4.32 4.59 2ptlA13 THR 44 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2ptlA13 SER 45 H -0.07 0.33 -0.39 -0.55 8.46 7.79 2ptlA13 SER 45 HA 0.08 0.10 0.58 -0.75 4.49 4.50 2ptlA13 SER 45 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 2ptlA13 SER 45 HB3 0.00 0.02 0.06 -0.04 3.93 3.96 2ptlA13 GLU 46 H -0.07 0.37 -0.01 -0.55 8.60 8.34 2ptlA13 GLU 46 HA 0.05 0.03 0.33 -0.75 4.29 3.95 2ptlA13 GLU 46 HB2 -0.09 0.07 0.21 -0.04 2.09 2.25 2ptlA13 GLU 46 HB3 0.05 0.01 -0.01 -0.04 1.99 2.01 2ptlA13 GLU 46 HG2 0.06 0.00 0.04 -0.04 2.34 2.41 2ptlA13 GLU 46 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 2ptlA13 ALA 47 H -0.21 0.29 -1.01 -0.55 8.40 6.92 2ptlA13 ALA 47 HA 0.32 0.04 0.55 -0.75 4.34 4.49 2ptlA13 ALA 47 HB3 -0.55 0.01 0.01 -0.04 1.41 0.84 2ptlA13 TYR 48 H 0.09 0.46 0.02 -0.55 8.29 8.32 2ptlA13 TYR 48 HA 0.08 -0.02 0.37 -0.75 4.56 4.24 2ptlA13 TYR 48 HB2 -0.01 0.17 0.32 -0.04 3.06 3.50 2ptlA13 TYR 48 HB3 0.03 0.00 0.06 -0.04 2.98 3.03 2ptlA13 TYR 48 HD2 0.05 0.02 0.03 -0.04 7.15 7.21 2ptlA13 TYR 48 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 2ptlA13 ALA 49 H 0.20 0.47 -0.56 -0.55 8.40 7.96 2ptlA13 ALA 49 HA 0.19 0.05 0.51 -0.75 4.34 4.33 2ptlA13 ALA 49 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 2ptlA13 TYR 50 H 0.30 0.21 -0.32 -0.55 8.29 7.93 2ptlA13 TYR 50 HA 0.13 0.00 0.39 -0.75 4.56 4.33 2ptlA13 TYR 50 HB2 0.35 0.10 0.31 -0.04 3.06 3.77 2ptlA13 TYR 50 HB3 0.22 0.09 0.21 -0.04 2.98 3.45 2ptlA13 TYR 50 HD2 0.15 0.02 -0.22 -0.04 7.15 7.05 2ptlA13 TYR 50 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.68 2ptlA13 ALA 51 H 0.27 0.54 -0.23 -0.55 8.40 8.43 2ptlA13 ALA 51 HA 0.27 0.07 0.46 -0.75 4.34 4.38 2ptlA13 ALA 51 HB3 -0.45 0.03 0.02 -0.04 1.41 0.96 2ptlA13 ASP 52 H 0.31 0.26 -0.46 -0.55 8.40 7.96 2ptlA13 ASP 52 HA 0.29 -0.06 0.51 -0.75 4.63 4.61 2ptlA13 ASP 52 HB2 0.26 0.21 0.22 -0.04 2.71 3.35 2ptlA13 ASP 52 HB3 0.14 0.04 0.04 -0.04 2.70 2.88 2ptlA13 THR 53 H 0.17 0.38 -0.58 -0.55 8.28 7.69 2ptlA13 THR 53 HA 0.06 0.04 0.45 -0.75 4.39 4.19 2ptlA13 THR 53 HB -0.06 0.12 0.07 -0.04 4.32 4.41 2ptlA13 THR 53 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.09 2ptlA13 LEU 54 H 0.22 0.25 -0.35 -0.55 8.37 7.95 2ptlA13 LEU 54 HA 0.10 0.08 0.35 -0.75 4.35 4.12 2ptlA13 LEU 54 HB2 0.43 0.23 0.17 -0.04 1.64 2.42 2ptlA13 LEU 54 HB3 0.39 -0.22 -0.01 -0.04 1.64 1.76 2ptlA13 LEU 54 HG 0.20 -0.02 -0.00 -0.04 1.64 1.78 2ptlA13 LEU 54 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 2ptlA13 LEU 54 HD23 0.14 0.03 -0.01 -0.04 0.89 1.00 2ptlA13 LYS 55 H 0.28 0.19 -0.21 -0.55 8.42 8.13 2ptlA13 LYS 55 HA 0.17 -0.15 0.31 -0.75 4.32 3.90 2ptlA13 LYS 55 HB2 0.07 -0.10 0.20 -0.04 1.87 1.99 2ptlA13 LYS 55 HB3 0.10 0.18 0.04 -0.04 1.79 2.07 2ptlA13 LYS 55 HG2 0.08 0.29 -1.11 -0.04 1.46 0.68 2ptlA13 LYS 55 HG3 0.05 -0.09 -0.03 -0.04 1.46 1.35 2ptlA13 LYS 55 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.67 2ptlA13 LYS 55 HD3 0.05 0.14 -0.04 -0.04 1.68 1.79 2ptlA13 LYS 55 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 2ptlA13 LYS 55 HE3 0.03 -0.07 0.01 -0.04 2.99 2.91 2ptlA13 LYS 56 H 0.19 -0.04 -0.72 -0.55 8.42 7.29 2ptlA13 LYS 56 HA 0.04 0.21 0.56 -0.75 4.32 4.37 2ptlA13 LYS 56 HB2 0.01 0.02 0.02 -0.04 1.87 1.87 2ptlA13 LYS 56 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 2ptlA13 LYS 56 HG2 -0.01 0.02 0.10 -0.04 1.46 1.53 2ptlA13 LYS 56 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 2ptlA13 LYS 56 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 2ptlA13 LYS 56 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 2ptlA13 LYS 56 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.89 2ptlA13 LYS 56 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 2ptlA13 ASP 57 H 0.09 0.21 -0.86 -0.55 8.40 7.29 2ptlA13 ASP 57 HA 0.07 -0.02 0.27 -0.75 4.63 4.20 2ptlA13 ASP 57 HB2 0.04 0.01 -0.17 -0.04 2.71 2.55 2ptlA13 ASP 57 HB3 0.04 0.28 0.24 -0.04 2.70 3.22 2ptlA13 ASN 58 H 0.20 -0.02 -0.21 -0.55 8.53 7.95 2ptlA13 ASN 58 HA 0.18 0.21 0.54 -0.75 4.76 4.94 2ptlA13 ASN 58 HB2 0.66 -0.08 -0.06 -0.04 2.88 3.36 2ptlA13 ASN 58 HB3 0.55 0.01 -0.00 -0.04 2.79 3.30 2ptlA13 ASN 58 HD21 0.58 -0.02 -0.08 -0.04 7.03 7.47 2ptlA13 ASN 58 HD22 0.23 0.04 -0.14 -0.04 7.74 7.83 2ptlA13 GLY 59 H 0.13 -0.03 -0.10 -0.55 8.43 7.88 2ptlA13 GLY 59 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2ptlA13 GLY 59 HA3 0.07 0.17 0.80 -0.51 4.01 4.54 2ptlA13 GLU 60 H 0.10 -0.19 -0.03 -0.55 8.60 7.94 2ptlA13 GLU 60 HA -0.30 -0.01 0.31 -0.75 4.29 3.54 2ptlA13 GLU 60 HB2 -0.14 0.33 0.20 -0.04 2.09 2.44 2ptlA13 GLU 60 HB3 -0.35 -0.02 0.19 -0.04 1.99 1.77 2ptlA13 GLU 60 HG2 -0.08 -0.10 -0.05 -0.04 2.34 2.06 2ptlA13 GLU 60 HG3 -0.06 0.02 -0.35 -0.04 2.34 1.91 2ptlA13 TYR 61 H -1.09 0.15 0.14 -0.55 8.29 6.94 2ptlA13 TYR 61 HA -0.21 0.28 0.82 -0.75 4.56 4.70 2ptlA13 TYR 61 HB2 -0.47 -0.24 -0.16 -0.04 3.06 2.15 2ptlA13 TYR 61 HB3 -1.12 -0.06 -0.59 -0.04 2.98 1.17 2ptlA13 TYR 61 HD2 -1.25 -0.02 -0.46 -0.04 7.15 5.38 2ptlA13 TYR 61 HE2 -0.19 0.12 -0.16 -0.04 6.85 6.59 2ptlA13 THR 62 H 0.03 0.39 0.27 -0.55 8.28 8.42 2ptlA13 THR 62 HA 0.02 0.16 0.95 -0.75 4.39 4.76 2ptlA13 THR 62 HB 0.00 0.01 -0.08 -0.04 4.32 4.20 2ptlA13 THR 62 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2ptlA13 VAL 63 H 0.05 0.16 0.09 -0.55 8.24 7.99 2ptlA13 VAL 63 HA -0.15 0.08 0.50 -0.75 4.13 3.79 2ptlA13 VAL 63 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2ptlA13 VAL 63 HG13 -0.14 0.01 -0.21 -0.04 0.97 0.59 2ptlA13 VAL 63 HG23 -1.03 0.01 -0.06 -0.04 0.95 -0.17 2ptlA13 ASP 64 H -0.09 0.47 0.18 -0.55 8.40 8.42 2ptlA13 ASP 64 HA -0.02 0.06 0.56 -0.75 4.63 4.49 2ptlA13 ASP 64 HB2 -0.05 0.07 0.30 -0.04 2.71 2.98 2ptlA13 ASP 64 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.58 2ptlA13 VAL 65 H 0.00 0.18 0.15 -0.55 8.24 8.02 2ptlA13 VAL 65 HA 0.01 0.12 0.72 -0.75 4.13 4.22 2ptlA13 VAL 65 HB 0.02 -0.00 0.16 -0.04 2.12 2.26 2ptlA13 VAL 65 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.93 2ptlA13 VAL 65 HG23 0.03 0.04 -0.01 -0.04 0.95 0.96 2ptlA13 ALA 66 H 0.02 0.27 -0.02 -0.55 8.40 8.12 2ptlA13 ALA 66 HA 0.03 0.14 0.65 -0.75 4.34 4.39 2ptlA13 ALA 66 HB3 0.01 0.05 -0.11 -0.04 1.41 1.32 2ptlA13 ASP 67 H 0.04 0.23 0.14 -0.55 8.40 8.26 2ptlA13 ASP 67 HA 0.05 0.10 0.36 -0.75 4.63 4.39 2ptlA13 ASP 67 HB2 0.06 0.03 -0.18 -0.04 2.71 2.57 2ptlA13 ASP 67 HB3 0.13 -0.16 0.28 -0.04 2.70 2.91 2ptlA13 LYS 68 H 0.06 0.04 -0.30 -0.55 8.42 7.67 2ptlA13 LYS 68 HA 0.08 0.02 0.23 -0.75 4.32 3.90 2ptlA13 LYS 68 HB2 0.06 -0.03 -0.08 -0.04 1.87 1.79 2ptlA13 LYS 68 HB3 0.14 0.29 0.02 -0.04 1.79 2.21 2ptlA13 LYS 68 HG2 0.31 0.02 0.10 -0.04 1.46 1.85 2ptlA13 LYS 68 HG3 0.11 -0.02 -0.05 -0.04 1.46 1.46 2ptlA13 LYS 68 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2ptlA13 LYS 68 HD3 -0.03 0.02 0.00 -0.04 1.68 1.63 2ptlA13 LYS 68 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.76 2ptlA13 LYS 68 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2ptlA13 GLY 69 H 0.08 0.01 -0.20 -0.55 8.43 7.78 2ptlA13 GLY 69 HA2 0.07 -0.08 0.25 -0.51 4.01 3.74 2ptlA13 GLY 69 HA3 0.12 0.03 0.28 -0.51 4.01 3.93 2ptlA13 TYR 70 H 0.16 0.20 -0.99 -0.55 8.29 7.11 2ptlA13 TYR 70 HA -0.18 0.11 0.93 -0.75 4.56 4.67 2ptlA13 TYR 70 HB2 0.03 0.32 0.14 -0.04 3.06 3.51 2ptlA13 TYR 70 HB3 -0.06 -0.09 0.13 -0.04 2.98 2.91 2ptlA13 TYR 70 HD2 -0.51 0.07 -0.04 -0.04 7.15 6.63 2ptlA13 TYR 70 HE2 -1.32 -0.12 -0.71 -0.04 6.85 4.66 2ptlA13 THR 71 H 0.09 0.28 -0.01 -0.55 8.28 8.09 2ptlA13 THR 71 HA -0.06 0.23 0.72 -0.75 4.39 4.52 2ptlA13 THR 71 HB 0.02 -0.13 -0.01 -0.04 4.32 4.15 2ptlA13 THR 71 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 2ptlA13 LEU 72 H -0.12 0.48 -0.30 -0.55 8.37 7.87 2ptlA13 LEU 72 HA -0.07 0.31 0.47 -0.75 4.35 4.31 2ptlA13 LEU 72 HB2 -0.18 -0.08 -0.09 -0.04 1.64 1.25 2ptlA13 LEU 72 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 2ptlA13 LEU 72 HG -0.14 0.10 0.20 -0.04 1.64 1.76 2ptlA13 LEU 72 HD13 -0.20 -0.04 -0.04 -0.04 0.93 0.61 2ptlA13 LEU 72 HD23 -0.19 -0.00 -0.03 -0.04 0.89 0.63 2ptlA13 ASN 73 H -0.06 0.21 0.24 -0.55 8.53 8.37 2ptlA13 ASN 73 HA -0.09 -0.02 0.71 -0.75 4.76 4.61 2ptlA13 ASN 73 HB2 -0.05 -0.03 0.17 -0.04 2.88 2.93 2ptlA13 ASN 73 HB3 -0.05 0.05 -0.02 -0.04 2.79 2.73 2ptlA13 ASN 73 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.94 2ptlA13 ASN 73 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 2ptlA13 ILE 74 H -0.15 0.08 -0.02 -0.55 8.25 7.62 2ptlA13 ILE 74 HA -0.27 0.14 0.52 -0.75 4.18 3.82 2ptlA13 ILE 74 HB -0.22 -0.16 -0.03 -0.04 1.89 1.44 2ptlA13 ILE 74 HG12 -0.22 0.04 -0.06 -0.04 1.49 1.20 2ptlA13 ILE 74 HG13 -0.36 0.04 0.02 -0.04 1.21 0.87 2ptlA13 ILE 74 HG23 -1.64 -0.02 -0.15 -0.04 0.93 -0.93 2ptlA13 ILE 74 HD13 -0.40 -0.04 -0.25 -0.04 0.88 0.16 2ptlA13 LYS 75 H -0.15 0.21 0.15 -0.55 8.42 8.07 2ptlA13 LYS 75 HA -0.02 0.21 0.94 -0.75 4.32 4.70 2ptlA13 LYS 75 HB2 -0.02 0.02 -0.03 -0.04 1.87 1.80 2ptlA13 LYS 75 HB3 -0.03 0.04 0.18 -0.04 1.79 1.94 2ptlA13 LYS 75 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 2ptlA13 LYS 75 HG3 0.01 -0.05 -0.19 -0.04 1.46 1.19 2ptlA13 LYS 75 HD2 0.04 0.32 -0.17 -0.04 1.69 1.84 2ptlA13 LYS 75 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 2ptlA13 LYS 75 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2ptlA13 LYS 75 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 2ptlA13 PHE 76 H 0.21 0.56 0.15 -0.55 8.34 8.71 2ptlA13 PHE 76 HA 0.12 0.16 0.60 -0.75 4.62 4.74 2ptlA13 PHE 76 HB2 -0.15 -0.05 0.09 -0.04 3.15 3.00 2ptlA13 PHE 76 HB3 0.14 -0.03 -0.08 -0.04 3.06 3.05 2ptlA13 PHE 76 HD2 -0.20 0.10 -0.14 -0.04 7.28 6.99 2ptlA13 PHE 76 HE2 -0.14 -0.07 -0.08 -0.04 7.38 7.04 2ptlA13 PHE 76 HZ -0.10 0.09 0.01 -0.04 7.32 7.28 2ptlA13 ALA 77 H 0.15 0.46 0.10 -0.55 8.40 8.57 2ptlA13 ALA 77 HA 0.07 0.04 0.41 -0.75 4.34 4.12 2ptlA13 ALA 77 HB3 0.06 0.03 0.15 -0.04 1.41 1.62 2ptlA13 GLY 78 H 0.13 0.35 0.12 -0.55 8.43 8.49 2ptlA13 GLY 78 HA2 0.13 -0.01 0.18 -0.51 4.01 3.80 2ptlA13 GLY 78 HA3 0.10 0.20 0.75 -0.51 4.01 4.55