============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 10 0.840 1.058 -23.969 -3.113 -99.200 -91.000 PHE 35 1.000 -7.513 12.654 -0.302 -99.200 -91.000 PHE 53 1.000 3.980 7.338 1.612 -99.200 -91.000 PHE 54 1.000 -0.528 6.629 5.821 -99.200 -91.000 TYR 73 0.840 -3.107 -21.009 -4.372 -99.200 -91.000 PHE 76 1.000 4.744 -27.016 -5.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijpA3 MET 1 HA -0.00 -0.13 0.22 -0.75 4.52 3.85 1ijpA3 MET 1 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1ijpA3 MET 1 HB3 -0.01 -0.19 -0.08 -0.04 2.03 1.71 1ijpA3 MET 1 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 1ijpA3 MET 1 HG3 -0.00 0.06 0.03 -0.04 2.56 2.60 1ijpA3 MET 1 HE3 0.00 0.02 -0.01 -0.04 2.10 2.06 1ijpA3 GLU 2 H -0.00 0.05 0.10 -0.55 8.60 8.20 1ijpA3 GLU 2 HA -0.01 0.27 0.88 -0.75 4.29 4.68 1ijpA3 GLU 2 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 1ijpA3 GLU 2 HB3 -0.00 0.10 0.01 -0.04 1.99 2.06 1ijpA3 GLU 2 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 1ijpA3 GLU 2 HG3 0.00 0.09 0.05 -0.04 2.34 2.44 1ijpA3 ASN 3 H 0.01 0.17 0.17 -0.55 8.53 8.33 1ijpA3 ASN 3 HA 0.03 0.19 0.52 -0.75 4.76 4.74 1ijpA3 ASN 3 HB2 0.03 -0.02 0.16 -0.04 2.88 3.01 1ijpA3 ASN 3 HB3 0.07 0.09 0.05 -0.04 2.79 2.96 1ijpA3 ASN 3 HD21 0.09 0.04 0.05 -0.04 7.03 7.17 1ijpA3 ASN 3 HD22 0.04 0.04 0.02 -0.04 7.74 7.81 1ijpA3 LEU 4 H 0.00 0.03 -0.09 -0.55 8.37 7.77 1ijpA3 LEU 4 HA 0.01 0.12 0.54 -0.75 4.35 4.27 1ijpA3 LEU 4 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 1ijpA3 LEU 4 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1ijpA3 LEU 4 HG 0.00 0.03 -0.14 -0.04 1.64 1.49 1ijpA3 LEU 4 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1ijpA3 LEU 4 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1ijpA3 ASN 5 H -0.03 0.01 -0.53 -0.55 8.53 7.44 1ijpA3 ASN 5 HA -0.04 0.05 0.48 -0.75 4.76 4.50 1ijpA3 ASN 5 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.85 1ijpA3 ASN 5 HB3 -0.04 0.17 -0.04 -0.04 2.79 2.84 1ijpA3 ASN 5 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1ijpA3 ASN 5 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1ijpA3 MET 6 H -0.12 0.25 -0.35 -0.55 8.47 7.70 1ijpA3 MET 6 HA -0.30 0.03 0.58 -0.75 4.52 4.08 1ijpA3 MET 6 HB2 -0.32 0.10 0.16 -0.04 2.15 2.05 1ijpA3 MET 6 HB3 -0.84 0.02 0.06 -0.04 2.03 1.23 1ijpA3 MET 6 HG2 -0.13 -0.03 0.03 -0.04 2.63 2.45 1ijpA3 MET 6 HG3 -0.09 0.15 0.06 -0.04 2.56 2.64 1ijpA3 MET 6 HE3 0.08 -0.02 -0.06 -0.04 2.10 2.06 1ijpA3 ASP 7 H -0.22 0.32 -0.13 -0.55 8.40 7.82 1ijpA3 ASP 7 HA -0.04 0.06 0.57 -0.75 4.63 4.47 1ijpA3 ASP 7 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 1ijpA3 ASP 7 HB3 0.12 -0.02 0.01 -0.04 2.70 2.76 1ijpA3 LEU 8 H -0.05 0.46 -0.17 -0.55 8.37 8.06 1ijpA3 LEU 8 HA 0.02 0.00 0.47 -0.75 4.35 4.09 1ijpA3 LEU 8 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 1ijpA3 LEU 8 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1ijpA3 LEU 8 HG 0.00 0.07 0.04 -0.04 1.64 1.71 1ijpA3 LEU 8 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1ijpA3 LEU 8 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1ijpA3 LEU 9 H -0.07 0.42 -0.20 -0.55 8.37 7.97 1ijpA3 LEU 9 HA -0.01 0.03 0.48 -0.75 4.35 4.09 1ijpA3 LEU 9 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 1ijpA3 LEU 9 HB3 -0.08 0.02 0.16 -0.04 1.64 1.69 1ijpA3 LEU 9 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 1ijpA3 LEU 9 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1ijpA3 LEU 9 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.81 1ijpA3 TYR 10 H -0.02 0.42 -0.03 -0.55 8.29 8.11 1ijpA3 TYR 10 HA 0.05 -0.03 0.40 -0.75 4.56 4.22 1ijpA3 TYR 10 HB2 -0.12 0.05 0.13 -0.04 3.06 3.08 1ijpA3 TYR 10 HB3 -0.13 0.14 0.21 -0.04 2.98 3.16 1ijpA3 TYR 10 HD2 0.16 0.03 0.02 -0.04 7.15 7.32 1ijpA3 TYR 10 HE2 -0.18 0.09 0.05 -0.04 6.85 6.77 1ijpA3 MET 11 H 0.13 0.58 -0.10 -0.55 8.47 8.52 1ijpA3 MET 11 HA -0.26 0.02 0.33 -0.75 4.52 3.86 1ijpA3 MET 11 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 1ijpA3 MET 11 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.96 1ijpA3 MET 11 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 1ijpA3 MET 11 HG3 0.27 0.15 0.09 -0.04 2.56 3.03 1ijpA3 MET 11 HE3 0.18 -0.01 -0.01 -0.04 2.10 2.22 1ijpA3 ALA 12 H -0.01 0.46 -0.04 -0.55 8.40 8.27 1ijpA3 ALA 12 HA -0.03 -0.03 0.53 -0.75 4.34 4.06 1ijpA3 ALA 12 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 1ijpA3 ALA 13 H -0.01 0.58 -0.21 -0.55 8.40 8.21 1ijpA3 ALA 13 HA -0.01 0.00 0.57 -0.75 4.34 4.15 1ijpA3 ALA 13 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1ijpA3 ALA 14 H -0.04 0.50 0.11 -0.55 8.40 8.42 1ijpA3 ALA 14 HA -0.12 -0.00 0.45 -0.75 4.34 3.92 1ijpA3 ALA 14 HB3 -0.26 0.02 0.09 -0.04 1.41 1.22 1ijpA3 VAL 15 H -0.09 0.62 -0.07 -0.55 8.24 8.15 1ijpA3 VAL 15 HA -0.07 0.03 0.60 -0.75 4.13 3.93 1ijpA3 VAL 15 HB -0.04 0.08 0.14 -0.04 2.12 2.26 1ijpA3 VAL 15 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 1ijpA3 VAL 15 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 1ijpA3 MET 16 H -0.04 0.58 -0.03 -0.55 8.47 8.43 1ijpA3 MET 16 HA -0.03 -0.01 0.54 -0.75 4.52 4.27 1ijpA3 MET 16 HB2 -0.02 0.02 0.20 -0.04 2.15 2.31 1ijpA3 MET 16 HB3 -0.02 0.09 0.22 -0.04 2.03 2.27 1ijpA3 MET 16 HG2 -0.02 -0.03 -0.08 -0.04 2.63 2.46 1ijpA3 MET 16 HG3 -0.02 -0.05 0.07 -0.04 2.56 2.52 1ijpA3 MET 16 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 1ijpA3 MET 17 H -0.04 0.62 -0.05 -0.55 8.47 8.46 1ijpA3 MET 17 HA -0.03 0.05 0.53 -0.75 4.52 4.32 1ijpA3 MET 17 HB2 -0.03 0.04 0.05 -0.04 2.15 2.16 1ijpA3 MET 17 HB3 -0.03 -0.02 -0.21 -0.04 2.03 1.74 1ijpA3 MET 17 HG2 -0.02 0.11 0.13 -0.04 2.63 2.81 1ijpA3 MET 17 HG3 -0.01 -0.06 0.11 -0.04 2.56 2.56 1ijpA3 MET 17 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1ijpA3 GLY 18 H -0.07 0.27 -0.33 -0.55 8.43 7.75 1ijpA3 GLY 18 HA2 -0.07 0.02 0.67 -0.51 4.01 4.12 1ijpA3 GLY 18 HA3 -0.08 0.13 0.34 -0.51 4.01 3.88 1ijpA3 LEU 19 H -0.05 0.32 -0.15 -0.55 8.37 7.95 1ijpA3 LEU 19 HA -0.04 -0.02 0.47 -0.75 4.35 4.01 1ijpA3 LEU 19 HB2 -0.04 0.13 0.19 -0.04 1.64 1.89 1ijpA3 LEU 19 HB3 -0.03 0.26 0.17 -0.04 1.64 2.00 1ijpA3 LEU 19 HG -0.03 -0.07 0.07 -0.04 1.64 1.57 1ijpA3 LEU 19 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1ijpA3 LEU 19 HD23 -0.03 -0.04 -0.11 -0.04 0.89 0.67 1ijpA3 PRO 20 HA -0.04 -0.14 0.41 -0.51 4.44 4.17 1ijpA3 PRO 20 HB2 -0.03 0.12 -0.53 -0.04 2.28 1.79 1ijpA3 PRO 20 HB3 -0.04 -0.05 -0.07 -0.04 2.02 1.82 1ijpA3 PRO 20 HG2 -0.03 0.29 -0.03 -0.04 2.03 2.22 1ijpA3 PRO 20 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1ijpA3 PRO 20 HD2 -0.04 0.15 -0.10 -0.04 3.68 3.65 1ijpA3 PRO 20 HD3 -0.03 0.11 0.10 -0.04 3.65 3.79 1ijpA3 ALA 21 H -0.04 0.39 -0.43 -0.55 8.40 7.77 1ijpA3 ALA 21 HA -0.03 0.02 0.58 -0.75 4.34 4.16 1ijpA3 ALA 21 HB3 -0.04 0.05 0.14 -0.04 1.41 1.52 1ijpA3 ILE 22 H -0.03 0.36 -0.02 -0.55 8.25 8.01 1ijpA3 ILE 22 HA -0.02 0.09 0.75 -0.75 4.18 4.24 1ijpA3 ILE 22 HB -0.03 0.06 0.15 -0.04 1.89 2.04 1ijpA3 ILE 22 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 1ijpA3 ILE 22 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 1ijpA3 ILE 22 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1ijpA3 ILE 22 HD13 -0.03 0.05 0.04 -0.04 0.88 0.89 1ijpA3 GLY 23 H -0.03 0.70 0.16 -0.55 8.43 8.71 1ijpA3 GLY 23 HA2 -0.04 0.04 0.29 -0.51 4.01 3.80 1ijpA3 GLY 23 HA3 -0.04 0.07 0.28 -0.51 4.01 3.80 1ijpA3 ALA 24 H -0.04 0.41 0.05 -0.55 8.40 8.27 1ijpA3 ALA 24 HA -0.05 0.05 0.61 -0.75 4.34 4.20 1ijpA3 ALA 24 HB3 -0.04 0.04 -0.08 -0.04 1.41 1.29 1ijpA3 ALA 25 H -0.03 0.22 -0.48 -0.55 8.40 7.56 1ijpA3 ALA 25 HA -0.02 0.05 0.71 -0.75 4.34 4.32 1ijpA3 ALA 25 HB3 -0.02 0.06 0.18 -0.04 1.41 1.59 1ijpA3 ILE 26 H -0.02 0.61 -0.01 -0.55 8.25 8.28 1ijpA3 ILE 26 HA -0.01 -0.02 0.62 -0.75 4.18 4.01 1ijpA3 ILE 26 HB -0.03 0.20 0.16 -0.04 1.89 2.18 1ijpA3 ILE 26 HG12 -0.02 0.15 0.10 -0.04 1.49 1.68 1ijpA3 ILE 26 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 1ijpA3 ILE 26 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1ijpA3 ILE 26 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.84 1ijpA3 GLY 27 H -0.03 0.18 -0.36 -0.55 8.43 7.67 1ijpA3 GLY 27 HA2 -0.03 -0.02 0.48 -0.51 4.01 3.94 1ijpA3 GLY 27 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1ijpA3 ILE 28 H -0.02 0.51 -0.07 -0.55 8.25 8.12 1ijpA3 ILE 28 HA -0.01 0.04 0.56 -0.75 4.18 4.02 1ijpA3 ILE 28 HB -0.01 0.10 0.25 -0.04 1.89 2.19 1ijpA3 ILE 28 HG12 -0.03 0.12 0.19 -0.04 1.49 1.73 1ijpA3 ILE 28 HG13 -0.02 -0.01 0.11 -0.04 1.21 1.25 1ijpA3 ILE 28 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1ijpA3 ILE 28 HD13 -0.04 -0.00 0.09 -0.04 0.88 0.89 1ijpA3 GLY 29 H 0.00 0.50 -0.01 -0.55 8.43 8.38 1ijpA3 GLY 29 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1ijpA3 GLY 29 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 1ijpA3 ILE 30 H 0.01 0.51 0.00 -0.55 8.25 8.22 1ijpA3 ILE 30 HA 0.03 0.06 0.69 -0.75 4.18 4.21 1ijpA3 ILE 30 HB 0.01 0.18 0.16 -0.04 1.89 2.19 1ijpA3 ILE 30 HG12 0.00 0.00 0.03 -0.04 1.49 1.48 1ijpA3 ILE 30 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1ijpA3 ILE 30 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1ijpA3 ILE 30 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 1ijpA3 LEU 31 H 0.04 0.37 0.06 -0.55 8.37 8.28 1ijpA3 LEU 31 HA 0.13 -0.01 0.64 -0.75 4.35 4.36 1ijpA3 LEU 31 HB2 0.10 0.21 0.11 -0.04 1.64 2.02 1ijpA3 LEU 31 HB3 0.29 -0.06 0.13 -0.04 1.64 1.95 1ijpA3 LEU 31 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 1ijpA3 LEU 31 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.65 1ijpA3 LEU 31 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 1ijpA3 GLY 32 H 0.06 0.44 -0.11 -0.55 8.43 8.27 1ijpA3 GLY 32 HA2 0.13 0.02 0.68 -0.51 4.01 4.33 1ijpA3 GLY 32 HA3 0.07 0.15 0.36 -0.51 4.01 4.09 1ijpA3 GLY 33 H 0.08 0.36 -0.20 -0.55 8.43 8.12 1ijpA3 GLY 33 HA2 0.07 0.00 0.55 -0.51 4.01 4.12 1ijpA3 GLY 33 HA3 0.06 0.14 0.40 -0.51 4.01 4.10 1ijpA3 LYS 34 H 0.08 0.74 0.03 -0.55 8.42 8.71 1ijpA3 LYS 34 HA 0.05 -0.01 0.53 -0.75 4.32 4.14 1ijpA3 LYS 34 HB2 0.08 0.12 0.16 -0.04 1.87 2.19 1ijpA3 LYS 34 HB3 0.13 0.07 0.12 -0.04 1.79 2.07 1ijpA3 LYS 34 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.44 1ijpA3 LYS 34 HG3 0.06 -0.03 0.05 -0.04 1.46 1.51 1ijpA3 LYS 34 HD2 0.09 0.01 -0.01 -0.04 1.69 1.73 1ijpA3 LYS 34 HD3 0.17 0.01 -0.01 -0.04 1.68 1.81 1ijpA3 LYS 34 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 1ijpA3 LYS 34 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1ijpA3 PHE 35 H 0.23 0.33 -0.43 -0.55 8.34 7.91 1ijpA3 PHE 35 HA 0.01 -0.02 0.60 -0.75 4.62 4.47 1ijpA3 PHE 35 HB2 0.02 -0.10 -0.02 -0.04 3.15 3.01 1ijpA3 PHE 35 HB3 0.03 0.14 0.23 -0.04 3.06 3.43 1ijpA3 PHE 35 HD2 0.01 0.08 0.02 -0.04 7.28 7.34 1ijpA3 PHE 35 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 1ijpA3 PHE 35 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 1ijpA3 LEU 36 H 0.04 0.41 -0.23 -0.55 8.37 8.04 1ijpA3 LEU 36 HA -0.37 0.04 0.61 -0.75 4.35 3.88 1ijpA3 LEU 36 HB2 -0.02 0.02 0.11 -0.04 1.64 1.72 1ijpA3 LEU 36 HB3 0.01 0.15 0.22 -0.04 1.64 1.97 1ijpA3 LEU 36 HG -0.00 0.00 0.02 -0.04 1.64 1.62 1ijpA3 LEU 36 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1ijpA3 LEU 36 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.77 1ijpA3 GLU 37 H -0.02 0.54 0.00 -0.55 8.60 8.57 1ijpA3 GLU 37 HA -0.03 0.03 0.52 -0.75 4.29 4.06 1ijpA3 GLU 37 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1ijpA3 GLU 37 HB3 0.01 0.12 0.14 -0.04 1.99 2.21 1ijpA3 GLU 37 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 1ijpA3 GLU 37 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1ijpA3 GLY 38 H -0.05 0.41 -0.34 -0.55 8.43 7.90 1ijpA3 GLY 38 HA2 -0.04 -0.03 0.53 -0.51 4.01 3.96 1ijpA3 GLY 38 HA3 -0.05 0.05 0.24 -0.51 4.01 3.74 1ijpA3 ALA 39 H -0.20 0.23 -0.41 -0.55 8.40 7.47 1ijpA3 ALA 39 HA -0.15 0.02 0.33 -0.75 4.34 3.79 1ijpA3 ALA 39 HB3 -0.35 0.02 0.11 -0.04 1.41 1.15 1ijpA3 ALA 40 H -0.10 0.46 -0.08 -0.55 8.40 8.13 1ijpA3 ALA 40 HA -0.05 0.04 0.53 -0.75 4.34 4.11 1ijpA3 ALA 40 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 1ijpA3 ARG 41 H -0.05 0.26 -0.31 -0.55 8.46 7.82 1ijpA3 ARG 41 HA -0.02 0.04 0.53 -0.75 4.34 4.13 1ijpA3 ARG 41 HB2 -0.02 0.07 0.13 -0.04 1.90 2.03 1ijpA3 ARG 41 HB3 -0.03 0.02 0.20 -0.04 1.80 1.95 1ijpA3 ARG 41 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.51 1ijpA3 ARG 41 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1ijpA3 ARG 41 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1ijpA3 ARG 41 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1ijpA3 GLN 42 H -0.04 0.58 -0.02 -0.55 8.47 8.43 1ijpA3 GLN 42 HA -0.03 0.18 0.36 -0.75 4.36 4.13 1ijpA3 GLN 42 HB2 -0.02 -0.00 -0.13 -0.04 2.15 1.96 1ijpA3 GLN 42 HB3 -0.02 -0.17 -0.02 -0.04 2.02 1.76 1ijpA3 GLN 42 HG2 -0.02 0.13 0.12 -0.04 2.40 2.59 1ijpA3 GLN 42 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1ijpA3 GLN 42 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1ijpA3 GLN 42 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 1ijpA3 PRO 43 HA -0.06 0.09 0.46 -0.51 4.44 4.42 1ijpA3 PRO 43 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 1ijpA3 PRO 43 HB3 -0.05 0.08 0.16 -0.04 2.02 2.16 1ijpA3 PRO 43 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1ijpA3 PRO 43 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1ijpA3 PRO 43 HD2 -0.02 0.07 0.15 -0.04 3.68 3.83 1ijpA3 PRO 43 HD3 -0.04 0.37 0.08 -0.04 3.65 4.02 1ijpA3 ASP 44 H -0.02 0.08 -0.56 -0.55 8.40 7.36 1ijpA3 ASP 44 HA 0.00 0.15 0.26 -0.75 4.63 4.29 1ijpA3 ASP 44 HB2 -0.00 0.06 0.02 -0.04 2.71 2.74 1ijpA3 ASP 44 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.75 1ijpA3 LEU 45 H -0.02 0.37 -0.04 -0.55 8.37 8.14 1ijpA3 LEU 45 HA -0.01 0.17 0.76 -0.75 4.35 4.51 1ijpA3 LEU 45 HB2 -0.02 0.33 0.21 -0.04 1.64 2.12 1ijpA3 LEU 45 HB3 -0.01 -0.23 0.02 -0.04 1.64 1.38 1ijpA3 LEU 45 HG -0.01 0.06 0.05 -0.04 1.64 1.69 1ijpA3 LEU 45 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1ijpA3 LEU 45 HD23 -0.01 -0.02 0.11 -0.04 0.89 0.93 1ijpA3 ILE 46 H -0.01 0.18 0.15 -0.55 8.25 8.01 1ijpA3 ILE 46 HA -0.03 0.11 0.60 -0.75 4.18 4.11 1ijpA3 ILE 46 HB -0.01 0.03 0.18 -0.04 1.89 2.04 1ijpA3 ILE 46 HG12 -0.02 0.03 0.04 -0.04 1.49 1.49 1ijpA3 ILE 46 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.22 1ijpA3 ILE 46 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 1ijpA3 ILE 46 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1ijpA3 PRO 47 HA -0.01 0.07 0.49 -0.51 4.44 4.47 1ijpA3 PRO 47 HB2 0.02 0.09 -0.01 -0.04 2.28 2.35 1ijpA3 PRO 47 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1ijpA3 PRO 47 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1ijpA3 PRO 47 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1ijpA3 PRO 47 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.84 1ijpA3 PRO 47 HD3 -0.00 0.17 0.12 -0.04 3.65 3.89 1ijpA3 LEU 48 H -0.01 0.05 -0.61 -0.55 8.37 7.25 1ijpA3 LEU 48 HA 0.05 0.09 0.65 -0.75 4.35 4.39 1ijpA3 LEU 48 HB2 -0.02 0.06 0.04 -0.04 1.64 1.68 1ijpA3 LEU 48 HB3 -0.00 0.01 0.09 -0.04 1.64 1.70 1ijpA3 LEU 48 HG -0.04 0.10 -0.09 -0.04 1.64 1.56 1ijpA3 LEU 48 HD13 0.08 -0.00 -0.18 -0.04 0.93 0.78 1ijpA3 LEU 48 HD23 -0.12 -0.04 -0.02 -0.04 0.89 0.66 1ijpA3 LEU 49 H -0.01 0.54 -0.03 -0.55 8.37 8.32 1ijpA3 LEU 49 HA 0.01 0.01 0.55 -0.75 4.35 4.17 1ijpA3 LEU 49 HB2 -0.05 0.10 0.18 -0.04 1.64 1.84 1ijpA3 LEU 49 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1ijpA3 LEU 49 HG -0.00 0.09 0.03 -0.04 1.64 1.71 1ijpA3 LEU 49 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1ijpA3 LEU 49 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1ijpA3 ARG 50 H -0.10 0.35 -0.24 -0.55 8.46 7.92 1ijpA3 ARG 50 HA -0.37 0.03 0.55 -0.75 4.34 3.80 1ijpA3 ARG 50 HB2 -0.17 0.09 0.14 -0.04 1.90 1.92 1ijpA3 ARG 50 HB3 -0.57 -0.01 -0.02 -0.04 1.80 1.16 1ijpA3 ARG 50 HG2 -0.10 0.11 -0.05 -0.04 1.67 1.59 1ijpA3 ARG 50 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.53 1ijpA3 ARG 50 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1ijpA3 ARG 50 HD3 -0.17 -0.00 -0.00 -0.04 3.22 3.01 1ijpA3 THR 51 H -0.12 0.47 -0.12 -0.55 8.28 7.96 1ijpA3 THR 51 HA 0.02 -0.01 0.42 -0.75 4.39 4.07 1ijpA3 THR 51 HB 0.22 0.13 0.12 -0.04 4.32 4.75 1ijpA3 THR 51 HG23 0.16 -0.02 -0.05 -0.04 1.22 1.26 1ijpA3 GLN 52 H 0.09 0.63 0.02 -0.55 8.47 8.66 1ijpA3 GLN 52 HA -0.25 0.06 0.71 -0.75 4.36 4.11 1ijpA3 GLN 52 HB2 -0.12 -0.03 0.09 -0.04 2.15 2.04 1ijpA3 GLN 52 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1ijpA3 GLN 52 HG2 0.12 0.01 -0.01 -0.04 2.40 2.48 1ijpA3 GLN 52 HG3 0.07 0.10 0.17 -0.04 2.39 2.68 1ijpA3 GLN 52 HE21 0.03 0.24 0.16 -0.04 6.97 7.36 1ijpA3 GLN 52 HE22 0.05 -0.05 -0.00 -0.04 7.69 7.64 1ijpA3 PHE 53 H 0.04 0.37 -0.21 -0.55 8.34 7.99 1ijpA3 PHE 53 HA -0.05 -0.03 0.59 -0.75 4.62 4.38 1ijpA3 PHE 53 HB2 -0.10 0.04 0.19 -0.04 3.15 3.24 1ijpA3 PHE 53 HB3 -0.26 0.20 0.27 -0.04 3.06 3.23 1ijpA3 PHE 53 HD2 -0.07 0.03 0.03 -0.04 7.28 7.23 1ijpA3 PHE 53 HE2 0.09 -0.00 -0.01 -0.04 7.38 7.42 1ijpA3 PHE 53 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.32 1ijpA3 PHE 54 H -0.12 0.69 -0.05 -0.55 8.34 8.30 1ijpA3 PHE 54 HA -0.21 -0.05 0.42 -0.75 4.62 4.03 1ijpA3 PHE 54 HB2 0.01 0.18 0.13 -0.04 3.15 3.43 1ijpA3 PHE 54 HB3 -0.03 -0.07 0.06 -0.04 3.06 2.97 1ijpA3 PHE 54 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.15 1ijpA3 PHE 54 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.41 1ijpA3 PHE 54 HZ 0.09 -0.02 -0.04 -0.04 7.32 7.31 1ijpA3 ILE 55 H -0.01 0.43 -0.26 -0.55 8.25 7.86 1ijpA3 ILE 55 HA -0.05 -0.01 0.52 -0.75 4.18 3.90 1ijpA3 ILE 55 HB -0.19 0.16 0.19 -0.04 1.89 2.01 1ijpA3 ILE 55 HG12 -0.11 -0.06 0.03 -0.04 1.49 1.31 1ijpA3 ILE 55 HG13 -0.10 0.22 -0.01 -0.04 1.21 1.27 1ijpA3 ILE 55 HG23 -0.15 -0.02 -0.06 -0.04 0.93 0.66 1ijpA3 ILE 55 HD13 -0.69 -0.03 0.05 -0.04 0.88 0.18 1ijpA3 VAL 56 H -0.09 0.43 -0.17 -0.55 8.24 7.85 1ijpA3 VAL 56 HA -0.07 0.06 0.48 -0.75 4.13 3.85 1ijpA3 VAL 56 HB -0.07 0.05 0.21 -0.04 2.12 2.27 1ijpA3 VAL 56 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.83 1ijpA3 VAL 56 HG23 -0.05 0.03 0.03 -0.04 0.95 0.92 1ijpA3 MET 57 H -0.27 0.53 0.14 -0.55 8.47 8.33 1ijpA3 MET 57 HA -0.13 0.03 0.35 -0.75 4.52 4.01 1ijpA3 MET 57 HB2 -0.21 -0.02 0.08 -0.04 2.15 1.96 1ijpA3 MET 57 HB3 -0.45 0.00 0.12 -0.04 2.03 1.65 1ijpA3 MET 57 HG2 -1.07 -0.03 -0.05 -0.04 2.63 1.44 1ijpA3 MET 57 HG3 -0.55 0.11 -0.04 -0.04 2.56 2.04 1ijpA3 MET 57 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.97 1ijpA3 GLY 58 H -0.11 0.28 -0.41 -0.55 8.43 7.64 1ijpA3 GLY 58 HA2 -0.08 -0.02 0.58 -0.51 4.01 3.98 1ijpA3 GLY 58 HA3 -0.06 0.22 0.39 -0.51 4.01 4.05 1ijpA3 LEU 59 H -0.05 0.48 0.01 -0.55 8.37 8.26 1ijpA3 LEU 59 HA -0.04 -0.05 0.39 -0.75 4.35 3.89 1ijpA3 LEU 59 HB2 -0.04 0.04 0.22 -0.04 1.64 1.82 1ijpA3 LEU 59 HB3 -0.05 0.16 0.17 -0.04 1.64 1.89 1ijpA3 LEU 59 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 1ijpA3 LEU 59 HD13 -0.03 -0.02 0.06 -0.04 0.93 0.90 1ijpA3 LEU 59 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.85 1ijpA3 VAL 60 H -0.06 0.23 -0.80 -0.55 8.24 7.07 1ijpA3 VAL 60 HA -0.03 -0.02 0.73 -0.75 4.13 4.05 1ijpA3 VAL 60 HB -0.06 0.10 0.10 -0.04 2.12 2.22 1ijpA3 VAL 60 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 1ijpA3 VAL 60 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1ijpA3 ASP 61 H -0.05 0.56 0.03 -0.55 8.40 8.39 1ijpA3 ASP 61 HA -0.03 -0.01 0.63 -0.75 4.63 4.46 1ijpA3 ASP 61 HB2 -0.05 0.04 0.30 -0.04 2.71 2.95 1ijpA3 ASP 61 HB3 -0.04 -0.08 0.11 -0.04 2.70 2.65 1ijpA3 ALA 62 H -0.04 0.22 -0.01 -0.55 8.40 8.02 1ijpA3 ALA 62 HA -0.03 -0.04 0.09 -0.75 4.34 3.61 1ijpA3 ALA 62 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1ijpA3 ILE 63 H -0.03 0.52 -0.07 -0.55 8.25 8.12 1ijpA3 ILE 63 HA -0.02 0.01 0.28 -0.75 4.18 3.70 1ijpA3 ILE 63 HB -0.02 0.05 0.18 -0.04 1.89 2.06 1ijpA3 ILE 63 HG12 -0.02 0.19 0.13 -0.04 1.49 1.75 1ijpA3 ILE 63 HG13 -0.02 -0.02 0.04 -0.04 1.21 1.17 1ijpA3 ILE 63 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1ijpA3 ILE 63 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1ijpA3 ALA 64 H -0.02 0.40 0.03 -0.55 8.40 8.27 1ijpA3 ALA 64 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1ijpA3 ALA 64 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1ijpA3 MET 65 H -0.02 0.42 -0.01 -0.55 8.47 8.31 1ijpA3 MET 65 HA -0.01 -0.03 0.51 -0.75 4.52 4.24 1ijpA3 MET 65 HB2 -0.02 0.23 0.19 -0.04 2.15 2.50 1ijpA3 MET 65 HB3 -0.02 -0.06 0.10 -0.04 2.03 2.00 1ijpA3 MET 65 HG2 -0.02 0.05 0.18 -0.04 2.63 2.80 1ijpA3 MET 65 HG3 -0.02 -0.04 0.09 -0.04 2.56 2.54 1ijpA3 MET 65 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1ijpA3 ILE 66 H -0.02 0.45 -0.07 -0.55 8.25 8.07 1ijpA3 ILE 66 HA -0.03 0.05 0.39 -0.75 4.18 3.84 1ijpA3 ILE 66 HB -0.03 0.10 0.21 -0.04 1.89 2.13 1ijpA3 ILE 66 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.44 1ijpA3 ILE 66 HG13 -0.03 -0.05 -0.04 -0.04 1.21 1.06 1ijpA3 ILE 66 HG23 -0.02 0.01 0.08 -0.04 0.93 0.96 1ijpA3 ILE 66 HD13 -0.06 0.01 0.05 -0.04 0.88 0.84 1ijpA3 ALA 67 H -0.01 0.46 -0.05 -0.55 8.40 8.26 1ijpA3 ALA 67 HA 0.01 -0.02 0.50 -0.75 4.34 4.07 1ijpA3 ALA 67 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1ijpA3 VAL 68 H 0.00 0.44 -0.16 -0.55 8.24 7.98 1ijpA3 VAL 68 HA 0.02 0.02 0.62 -0.75 4.13 4.04 1ijpA3 VAL 68 HB 0.00 0.11 0.25 -0.04 2.12 2.44 1ijpA3 VAL 68 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1ijpA3 VAL 68 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1ijpA3 GLY 69 H 0.00 0.68 0.09 -0.55 8.43 8.65 1ijpA3 GLY 69 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 1ijpA3 GLY 69 HA3 -0.00 0.14 0.15 -0.51 4.01 3.79 1ijpA3 LEU 70 H 0.01 0.61 -0.05 -0.55 8.37 8.39 1ijpA3 LEU 70 HA 0.07 0.00 0.61 -0.75 4.35 4.27 1ijpA3 LEU 70 HB2 -0.02 0.05 0.13 -0.04 1.64 1.76 1ijpA3 LEU 70 HB3 0.02 0.07 0.09 -0.04 1.64 1.78 1ijpA3 LEU 70 HG 0.04 -0.05 0.05 -0.04 1.64 1.65 1ijpA3 LEU 70 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1ijpA3 LEU 70 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1ijpA3 GLY 71 H 0.05 0.34 -0.26 -0.55 8.43 8.01 1ijpA3 GLY 71 HA2 0.06 -0.02 0.49 -0.51 4.01 4.04 1ijpA3 GLY 71 HA3 0.05 0.17 0.35 -0.51 4.01 4.07 1ijpA3 LEU 72 H 0.08 0.51 -0.06 -0.55 8.37 8.36 1ijpA3 LEU 72 HA 0.11 0.02 0.50 -0.75 4.35 4.23 1ijpA3 LEU 72 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 1ijpA3 LEU 72 HB3 0.12 0.04 0.13 -0.04 1.64 1.89 1ijpA3 LEU 72 HG 0.15 -0.05 -0.04 -0.04 1.64 1.66 1ijpA3 LEU 72 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 1ijpA3 LEU 72 HD23 0.05 0.00 -0.20 -0.04 0.89 0.70 1ijpA3 TYR 73 H 0.24 0.56 0.00 -0.55 8.29 8.54 1ijpA3 TYR 73 HA 0.37 -0.02 0.49 -0.75 4.56 4.65 1ijpA3 TYR 73 HB2 -0.00 0.08 0.21 -0.04 3.06 3.31 1ijpA3 TYR 73 HB3 0.05 0.13 0.20 -0.04 2.98 3.32 1ijpA3 TYR 73 HD2 -0.18 0.03 -0.04 -0.04 7.15 6.92 1ijpA3 TYR 73 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 1ijpA3 VAL 74 H 0.20 0.41 -0.37 -0.55 8.24 7.93 1ijpA3 VAL 74 HA 0.02 0.03 0.56 -0.75 4.13 3.99 1ijpA3 VAL 74 HB 0.08 0.12 0.15 -0.04 2.12 2.43 1ijpA3 VAL 74 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.92 1ijpA3 VAL 74 HG23 0.15 0.01 0.01 -0.04 0.95 1.07 1ijpA3 MET 75 H 0.09 0.47 0.01 -0.55 8.47 8.49 1ijpA3 MET 75 HA 0.03 -0.01 0.50 -0.75 4.52 4.29 1ijpA3 MET 75 HB2 0.10 0.09 0.25 -0.04 2.15 2.54 1ijpA3 MET 75 HB3 0.07 -0.03 0.05 -0.04 2.03 2.08 1ijpA3 MET 75 HG2 0.04 -0.06 0.06 -0.04 2.63 2.63 1ijpA3 MET 75 HG3 0.05 0.13 0.11 -0.04 2.56 2.81 1ijpA3 MET 75 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1ijpA3 PHE 76 H 0.16 0.54 -0.02 -0.55 8.34 8.47 1ijpA3 PHE 76 HA -0.13 0.23 0.56 -0.75 4.62 4.53 1ijpA3 PHE 76 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.08 1ijpA3 PHE 76 HB3 -0.27 0.02 0.07 -0.04 3.06 2.84 1ijpA3 PHE 76 HD2 -0.81 0.04 -0.05 -0.04 7.28 6.42 1ijpA3 PHE 76 HE2 -0.18 -0.04 -0.03 -0.04 7.38 7.09 1ijpA3 PHE 76 HZ -0.10 -0.04 -0.03 -0.04 7.32 7.10 1ijpA3 ALA 77 H -0.13 0.30 -0.20 -0.55 8.40 7.82 1ijpA3 ALA 77 HA -0.40 0.02 0.55 -0.75 4.34 3.76 1ijpA3 ALA 77 HB3 -0.22 -0.01 0.13 -0.04 1.41 1.27 1ijpA3 VAL 78 H -0.11 0.41 -0.14 -0.55 8.24 7.85 1ijpA3 VAL 78 HA -0.10 0.05 0.64 -0.75 4.13 3.96 1ijpA3 VAL 78 HB -0.05 0.09 0.17 -0.04 2.12 2.30 1ijpA3 VAL 78 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.81 1ijpA3 VAL 78 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 1ijpA3 ALA 79 H -0.10 0.45 -0.04 -0.55 8.40 8.16 1ijpA3 ALA 79 HA -0.11 0.13 0.57 -0.75 4.34 4.17 1ijpA3 ALA 79 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40