============================================================================= 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 1.219 -23.654 -2.634 -99.200 -91.000 PHE 35 1.000 -6.798 12.839 0.038 -99.200 -91.000 PHE 53 1.000 4.112 6.756 2.428 -99.200 -91.000 PHE 54 1.000 0.288 5.002 5.788 -99.200 -91.000 TYR 73 0.840 -3.467 -20.903 -4.372 -99.200 -91.000 PHE 76 1.000 4.713 -26.751 -4.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijpA1 MET 1 HA -0.00 0.06 0.21 -0.75 4.52 4.04 1ijpA1 MET 1 HB2 0.00 -0.10 0.10 -0.04 2.15 2.11 1ijpA1 MET 1 HB3 0.00 0.06 -0.01 -0.04 2.03 2.04 1ijpA1 MET 1 HG2 0.00 0.04 0.03 -0.04 2.63 2.66 1ijpA1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 1ijpA1 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1ijpA1 GLU 2 H 0.01 0.10 0.07 -0.55 8.60 8.23 1ijpA1 GLU 2 HA 0.00 0.24 0.79 -0.75 4.29 4.56 1ijpA1 GLU 2 HB2 0.01 -0.06 0.20 -0.04 2.09 2.20 1ijpA1 GLU 2 HB3 0.02 0.07 0.09 -0.04 1.99 2.12 1ijpA1 GLU 2 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1ijpA1 GLU 2 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 1ijpA1 ASN 3 H 0.02 0.15 0.15 -0.55 8.53 8.31 1ijpA1 ASN 3 HA 0.07 0.16 0.50 -0.75 4.76 4.73 1ijpA1 ASN 3 HB2 0.05 0.04 0.13 -0.04 2.88 3.07 1ijpA1 ASN 3 HB3 0.05 0.00 0.12 -0.04 2.79 2.92 1ijpA1 ASN 3 HD21 0.12 0.00 0.03 -0.04 7.03 7.14 1ijpA1 ASN 3 HD22 0.12 0.06 0.01 -0.04 7.74 7.89 1ijpA1 LEU 4 H 0.02 0.07 -0.13 -0.55 8.37 7.78 1ijpA1 LEU 4 HA 0.02 0.08 0.43 -0.75 4.35 4.12 1ijpA1 LEU 4 HB2 0.01 0.14 0.07 -0.04 1.64 1.81 1ijpA1 LEU 4 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 1ijpA1 LEU 4 HG 0.02 0.01 0.03 -0.04 1.64 1.67 1ijpA1 LEU 4 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1ijpA1 LEU 4 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1ijpA1 ASN 5 H -0.02 0.15 -0.40 -0.55 8.53 7.71 1ijpA1 ASN 5 HA -0.03 0.04 0.50 -0.75 4.76 4.51 1ijpA1 ASN 5 HB2 -0.02 0.05 0.04 -0.04 2.88 2.91 1ijpA1 ASN 5 HB3 -0.03 0.21 -0.03 -0.04 2.79 2.91 1ijpA1 ASN 5 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.94 1ijpA1 ASN 5 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.61 1ijpA1 MET 6 H -0.09 0.25 -0.38 -0.55 8.47 7.70 1ijpA1 MET 6 HA -0.25 0.02 0.58 -0.75 4.52 4.12 1ijpA1 MET 6 HB2 -0.19 0.08 0.15 -0.04 2.15 2.15 1ijpA1 MET 6 HB3 -0.64 -0.01 0.05 -0.04 2.03 1.38 1ijpA1 MET 6 HG2 -0.09 -0.04 0.02 -0.04 2.63 2.49 1ijpA1 MET 6 HG3 -0.05 0.18 0.06 -0.04 2.56 2.71 1ijpA1 MET 6 HE3 0.11 -0.01 -0.10 -0.04 2.10 2.05 1ijpA1 ASP 7 H -0.19 0.45 -0.08 -0.55 8.40 8.04 1ijpA1 ASP 7 HA -0.13 0.04 0.54 -0.75 4.63 4.33 1ijpA1 ASP 7 HB2 0.03 0.09 0.16 -0.04 2.71 2.94 1ijpA1 ASP 7 HB3 0.11 -0.03 0.02 -0.04 2.70 2.76 1ijpA1 LEU 8 H -0.05 0.46 -0.17 -0.55 8.37 8.06 1ijpA1 LEU 8 HA 0.01 0.01 0.47 -0.75 4.35 4.09 1ijpA1 LEU 8 HB2 -0.02 0.10 0.17 -0.04 1.64 1.84 1ijpA1 LEU 8 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1ijpA1 LEU 8 HG 0.00 0.08 0.05 -0.04 1.64 1.74 1ijpA1 LEU 8 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1ijpA1 LEU 8 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1ijpA1 LEU 9 H -0.07 0.43 -0.16 -0.55 8.37 8.02 1ijpA1 LEU 9 HA -0.02 0.03 0.46 -0.75 4.35 4.07 1ijpA1 LEU 9 HB2 -0.05 0.15 0.16 -0.04 1.64 1.86 1ijpA1 LEU 9 HB3 -0.07 0.01 0.16 -0.04 1.64 1.70 1ijpA1 LEU 9 HG -0.01 -0.03 -0.04 -0.04 1.64 1.51 1ijpA1 LEU 9 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1ijpA1 LEU 9 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1ijpA1 TYR 10 H -0.04 0.42 -0.03 -0.55 8.29 8.09 1ijpA1 TYR 10 HA 0.02 -0.04 0.42 -0.75 4.56 4.20 1ijpA1 TYR 10 HB2 -0.26 0.05 0.14 -0.04 3.06 2.94 1ijpA1 TYR 10 HB3 -0.22 0.16 0.21 -0.04 2.98 3.08 1ijpA1 TYR 10 HD2 0.17 0.06 0.03 -0.04 7.15 7.37 1ijpA1 TYR 10 HE2 0.05 0.07 0.08 -0.04 6.85 7.01 1ijpA1 MET 11 H 0.09 0.57 -0.13 -0.55 8.47 8.46 1ijpA1 MET 11 HA -0.31 0.01 0.34 -0.75 4.52 3.80 1ijpA1 MET 11 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 1ijpA1 MET 11 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 1ijpA1 MET 11 HG2 0.05 -0.05 0.04 -0.04 2.63 2.62 1ijpA1 MET 11 HG3 0.27 0.14 0.09 -0.04 2.56 3.02 1ijpA1 MET 11 HE3 0.17 -0.01 -0.01 -0.04 2.10 2.21 1ijpA1 ALA 12 H -0.03 0.49 -0.02 -0.55 8.40 8.30 1ijpA1 ALA 12 HA -0.04 -0.02 0.55 -0.75 4.34 4.08 1ijpA1 ALA 12 HB3 -0.02 0.02 0.13 -0.04 1.41 1.51 1ijpA1 ALA 13 H -0.04 0.59 -0.11 -0.55 8.40 8.29 1ijpA1 ALA 13 HA -0.03 -0.00 0.57 -0.75 4.34 4.13 1ijpA1 ALA 13 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 1ijpA1 ALA 14 H -0.11 0.62 0.14 -0.55 8.40 8.50 1ijpA1 ALA 14 HA -0.19 0.02 0.57 -0.75 4.34 3.99 1ijpA1 ALA 14 HB3 -0.34 0.01 0.13 -0.04 1.41 1.16 1ijpA1 VAL 15 H -0.13 0.64 -0.04 -0.55 8.24 8.16 1ijpA1 VAL 15 HA -0.09 0.01 0.59 -0.75 4.13 3.88 1ijpA1 VAL 15 HB -0.06 0.10 0.22 -0.04 2.12 2.34 1ijpA1 VAL 15 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1ijpA1 VAL 15 HG23 -0.06 -0.00 0.03 -0.04 0.95 0.88 1ijpA1 MET 16 H -0.06 0.64 -0.04 -0.55 8.47 8.46 1ijpA1 MET 16 HA -0.04 -0.05 0.56 -0.75 4.52 4.24 1ijpA1 MET 16 HB2 -0.04 0.15 0.32 -0.04 2.15 2.55 1ijpA1 MET 16 HB3 -0.03 -0.04 0.09 -0.04 2.03 2.01 1ijpA1 MET 16 HG2 -0.02 -0.04 0.04 -0.04 2.63 2.58 1ijpA1 MET 16 HG3 -0.02 -0.07 0.09 -0.04 2.56 2.52 1ijpA1 MET 16 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 1ijpA1 MET 17 H -0.07 0.71 -0.01 -0.55 8.47 8.55 1ijpA1 MET 17 HA -0.05 0.03 0.25 -0.75 4.52 4.01 1ijpA1 MET 17 HB2 -0.05 -0.03 0.21 -0.04 2.15 2.24 1ijpA1 MET 17 HB3 -0.07 0.04 0.11 -0.04 2.03 2.07 1ijpA1 MET 17 HG2 -0.17 -0.05 -0.10 -0.04 2.63 2.26 1ijpA1 MET 17 HG3 -0.20 0.20 0.05 -0.04 2.56 2.57 1ijpA1 MET 17 HE3 -0.17 -0.01 -0.04 -0.04 2.10 1.83 1ijpA1 GLY 18 H -0.09 0.40 -0.27 -0.55 8.43 7.92 1ijpA1 GLY 18 HA2 -0.06 0.02 0.62 -0.51 4.01 4.08 1ijpA1 GLY 18 HA3 -0.08 0.03 0.31 -0.51 4.01 3.76 1ijpA1 LEU 19 H -0.05 0.43 -0.11 -0.55 8.37 8.10 1ijpA1 LEU 19 HA -0.03 -0.03 0.45 -0.75 4.35 3.98 1ijpA1 LEU 19 HB2 -0.04 0.14 0.16 -0.04 1.64 1.87 1ijpA1 LEU 19 HB3 -0.03 0.24 0.22 -0.04 1.64 2.02 1ijpA1 LEU 19 HG -0.03 -0.08 0.07 -0.04 1.64 1.56 1ijpA1 LEU 19 HD13 -0.02 0.00 0.01 -0.04 0.93 0.87 1ijpA1 LEU 19 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.68 1ijpA1 PRO 20 HA -0.02 -0.21 0.45 -0.51 4.44 4.14 1ijpA1 PRO 20 HB2 -0.03 0.15 -0.04 -0.04 2.28 2.32 1ijpA1 PRO 20 HB3 -0.02 -0.13 -0.02 -0.04 2.02 1.81 1ijpA1 PRO 20 HG2 -0.03 0.16 -0.02 -0.04 2.03 2.10 1ijpA1 PRO 20 HG3 -0.02 -0.06 -0.31 -0.04 2.03 1.60 1ijpA1 PRO 20 HD2 -0.04 0.27 -0.29 -0.04 3.68 3.58 1ijpA1 PRO 20 HD3 -0.03 0.20 0.09 -0.04 3.65 3.87 1ijpA1 ALA 21 H -0.03 0.46 -0.37 -0.55 8.40 7.92 1ijpA1 ALA 21 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1ijpA1 ALA 21 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 1ijpA1 ILE 22 H -0.03 0.34 -0.17 -0.55 8.25 7.85 1ijpA1 ILE 22 HA -0.02 0.13 0.78 -0.75 4.18 4.32 1ijpA1 ILE 22 HB -0.03 0.07 0.19 -0.04 1.89 2.08 1ijpA1 ILE 22 HG12 -0.02 0.03 0.01 -0.04 1.49 1.46 1ijpA1 ILE 22 HG13 -0.02 -0.00 0.03 -0.04 1.21 1.17 1ijpA1 ILE 22 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.82 1ijpA1 ILE 22 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1ijpA1 GLY 23 H -0.03 0.55 0.16 -0.55 8.43 8.57 1ijpA1 GLY 23 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 1ijpA1 GLY 23 HA3 -0.03 0.07 0.31 -0.51 4.01 3.85 1ijpA1 ALA 24 H -0.02 0.22 0.17 -0.55 8.40 8.22 1ijpA1 ALA 24 HA -0.01 0.01 0.56 -0.75 4.34 4.14 1ijpA1 ALA 24 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 1ijpA1 ALA 25 H -0.02 0.34 -0.34 -0.55 8.40 7.83 1ijpA1 ALA 25 HA -0.01 0.03 0.61 -0.75 4.34 4.21 1ijpA1 ALA 25 HB3 -0.01 0.07 0.06 -0.04 1.41 1.49 1ijpA1 ILE 26 H -0.02 0.44 -0.13 -0.55 8.25 7.99 1ijpA1 ILE 26 HA -0.01 -0.04 0.63 -0.75 4.18 4.00 1ijpA1 ILE 26 HB -0.04 0.21 0.18 -0.04 1.89 2.20 1ijpA1 ILE 26 HG12 -0.02 -0.07 0.08 -0.04 1.49 1.43 1ijpA1 ILE 26 HG13 -0.02 0.05 0.11 -0.04 1.21 1.31 1ijpA1 ILE 26 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.79 1ijpA1 ILE 26 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1ijpA1 GLY 27 H -0.02 0.15 -0.42 -0.55 8.43 7.60 1ijpA1 GLY 27 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 1ijpA1 GLY 27 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1ijpA1 ILE 28 H 0.00 0.53 0.07 -0.55 8.25 8.30 1ijpA1 ILE 28 HA 0.01 0.05 0.49 -0.75 4.18 3.98 1ijpA1 ILE 28 HB 0.00 0.03 0.23 -0.04 1.89 2.11 1ijpA1 ILE 28 HG12 -0.01 0.08 0.19 -0.04 1.49 1.70 1ijpA1 ILE 28 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.24 1ijpA1 ILE 28 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1ijpA1 ILE 28 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.89 1ijpA1 GLY 29 H 0.01 0.39 0.03 -0.55 8.43 8.31 1ijpA1 GLY 29 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1ijpA1 GLY 29 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1ijpA1 ILE 30 H 0.01 0.30 -0.02 -0.55 8.25 8.00 1ijpA1 ILE 30 HA 0.02 0.05 0.70 -0.75 4.18 4.19 1ijpA1 ILE 30 HB -0.00 0.15 0.22 -0.04 1.89 2.22 1ijpA1 ILE 30 HG12 -0.00 0.01 0.05 -0.04 1.49 1.50 1ijpA1 ILE 30 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 1ijpA1 ILE 30 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1ijpA1 ILE 30 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1ijpA1 LEU 31 H 0.03 0.57 0.06 -0.55 8.37 8.48 1ijpA1 LEU 31 HA 0.10 -0.04 0.68 -0.75 4.35 4.34 1ijpA1 LEU 31 HB2 0.09 0.19 0.14 -0.04 1.64 2.02 1ijpA1 LEU 31 HB3 0.18 -0.06 0.18 -0.04 1.64 1.90 1ijpA1 LEU 31 HG -0.01 0.04 -0.06 -0.04 1.64 1.57 1ijpA1 LEU 31 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.65 1ijpA1 LEU 31 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1ijpA1 GLY 32 H 0.07 0.42 -0.12 -0.55 8.43 8.25 1ijpA1 GLY 32 HA2 0.21 0.02 0.71 -0.51 4.01 4.44 1ijpA1 GLY 32 HA3 0.11 0.14 0.36 -0.51 4.01 4.11 1ijpA1 GLY 33 H 0.08 0.37 -0.16 -0.55 8.43 8.17 1ijpA1 GLY 33 HA2 0.05 0.01 0.52 -0.51 4.01 4.08 1ijpA1 GLY 33 HA3 0.04 0.14 0.40 -0.51 4.01 4.09 1ijpA1 LYS 34 H 0.07 0.74 0.09 -0.55 8.42 8.77 1ijpA1 LYS 34 HA 0.04 0.01 0.52 -0.75 4.32 4.14 1ijpA1 LYS 34 HB2 0.05 0.10 0.16 -0.04 1.87 2.14 1ijpA1 LYS 34 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 1ijpA1 LYS 34 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.41 1ijpA1 LYS 34 HG3 0.04 -0.02 0.06 -0.04 1.46 1.49 1ijpA1 LYS 34 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1ijpA1 LYS 34 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 1ijpA1 LYS 34 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ijpA1 LYS 34 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1ijpA1 PHE 35 H 0.21 0.20 -0.52 -0.55 8.34 7.68 1ijpA1 PHE 35 HA 0.04 -0.00 0.61 -0.75 4.62 4.51 1ijpA1 PHE 35 HB2 0.05 -0.05 0.08 -0.04 3.15 3.19 1ijpA1 PHE 35 HB3 0.04 0.16 0.14 -0.04 3.06 3.36 1ijpA1 PHE 35 HD2 0.03 0.06 0.08 -0.04 7.28 7.40 1ijpA1 PHE 35 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1ijpA1 PHE 35 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1ijpA1 LEU 36 H -0.01 0.57 -0.12 -0.55 8.37 8.26 1ijpA1 LEU 36 HA -0.47 0.01 0.52 -0.75 4.35 3.65 1ijpA1 LEU 36 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1ijpA1 LEU 36 HB3 -0.05 0.05 0.11 -0.04 1.64 1.70 1ijpA1 LEU 36 HG -0.12 -0.04 0.06 -0.04 1.64 1.49 1ijpA1 LEU 36 HD13 -0.18 -0.00 0.00 -0.04 0.93 0.71 1ijpA1 LEU 36 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1ijpA1 GLU 37 H -0.04 0.52 -0.04 -0.55 8.60 8.48 1ijpA1 GLU 37 HA -0.04 0.03 0.57 -0.75 4.29 4.10 1ijpA1 GLU 37 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 1ijpA1 GLU 37 HB3 -0.00 0.12 0.11 -0.04 1.99 2.17 1ijpA1 GLU 37 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1ijpA1 GLU 37 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1ijpA1 GLY 38 H -0.06 0.37 -0.35 -0.55 8.43 7.85 1ijpA1 GLY 38 HA2 -0.02 -0.04 0.50 -0.51 4.01 3.94 1ijpA1 GLY 38 HA3 -0.03 0.03 0.29 -0.51 4.01 3.80 1ijpA1 ALA 39 H -0.26 0.55 -0.01 -0.55 8.40 8.14 1ijpA1 ALA 39 HA -0.11 0.03 0.25 -0.75 4.34 3.75 1ijpA1 ALA 39 HB3 -0.32 0.01 0.08 -0.04 1.41 1.13 1ijpA1 ALA 40 H -0.11 0.41 -0.25 -0.55 8.40 7.90 1ijpA1 ALA 40 HA -0.05 0.02 0.48 -0.75 4.34 4.03 1ijpA1 ALA 40 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1ijpA1 ARG 41 H -0.04 0.31 -0.24 -0.55 8.46 7.94 1ijpA1 ARG 41 HA -0.02 0.02 0.59 -0.75 4.34 4.18 1ijpA1 ARG 41 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 1ijpA1 ARG 41 HB3 -0.02 0.09 0.22 -0.04 1.80 2.05 1ijpA1 ARG 41 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1ijpA1 ARG 41 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1ijpA1 ARG 41 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1ijpA1 ARG 41 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1ijpA1 GLN 42 H -0.03 0.65 0.00 -0.55 8.47 8.55 1ijpA1 GLN 42 HA -0.01 0.17 0.65 -0.75 4.36 4.42 1ijpA1 GLN 42 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.03 1ijpA1 GLN 42 HB3 -0.00 -0.11 -0.13 -0.04 2.02 1.73 1ijpA1 GLN 42 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 1ijpA1 GLN 42 HG3 -0.01 0.11 -0.29 -0.04 2.39 2.16 1ijpA1 GLN 42 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1ijpA1 GLN 42 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1ijpA1 PRO 43 HA -0.03 0.08 0.47 -0.51 4.44 4.46 1ijpA1 PRO 43 HB2 0.00 -0.01 0.07 -0.04 2.28 2.31 1ijpA1 PRO 43 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 1ijpA1 PRO 43 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.03 1ijpA1 PRO 43 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1ijpA1 PRO 43 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1ijpA1 PRO 43 HD3 -0.02 0.33 0.06 -0.04 3.65 3.98 1ijpA1 ASP 44 H 0.01 0.11 -0.44 -0.55 8.40 7.53 1ijpA1 ASP 44 HA 0.03 0.18 0.59 -0.75 4.63 4.68 1ijpA1 ASP 44 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1ijpA1 ASP 44 HB3 0.01 -0.01 0.13 -0.04 2.70 2.80 1ijpA1 LEU 45 H 0.02 0.28 -0.24 -0.55 8.37 7.89 1ijpA1 LEU 45 HA 0.01 0.15 0.67 -0.75 4.35 4.42 1ijpA1 LEU 45 HB2 0.01 0.19 0.06 -0.04 1.64 1.85 1ijpA1 LEU 45 HB3 0.02 0.00 0.08 -0.04 1.64 1.70 1ijpA1 LEU 45 HG 0.02 -0.18 0.00 -0.04 1.64 1.44 1ijpA1 LEU 45 HD13 0.01 0.00 0.08 -0.04 0.93 0.97 1ijpA1 LEU 45 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 1ijpA1 ILE 46 H 0.01 0.19 0.16 -0.55 8.25 8.06 1ijpA1 ILE 46 HA 0.00 0.11 0.54 -0.75 4.18 4.08 1ijpA1 ILE 46 HB 0.00 0.03 0.18 -0.04 1.89 2.07 1ijpA1 ILE 46 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 1ijpA1 ILE 46 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 1ijpA1 ILE 46 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1ijpA1 ILE 46 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 1ijpA1 PRO 47 HA 0.06 0.06 0.52 -0.51 4.44 4.57 1ijpA1 PRO 47 HB2 0.05 0.09 0.02 -0.04 2.28 2.40 1ijpA1 PRO 47 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1ijpA1 PRO 47 HG2 0.03 0.06 0.06 -0.04 2.03 2.13 1ijpA1 PRO 47 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1ijpA1 PRO 47 HD2 0.02 0.02 0.21 -0.04 3.68 3.89 1ijpA1 PRO 47 HD3 0.02 0.16 0.11 -0.04 3.65 3.90 1ijpA1 LEU 48 H 0.06 0.05 -0.64 -0.55 8.37 7.29 1ijpA1 LEU 48 HA 0.20 0.08 0.70 -0.75 4.35 4.57 1ijpA1 LEU 48 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 1ijpA1 LEU 48 HB3 0.07 0.05 0.09 -0.04 1.64 1.81 1ijpA1 LEU 48 HG 0.41 -0.08 -0.04 -0.04 1.64 1.89 1ijpA1 LEU 48 HD13 -0.05 0.04 -0.03 -0.04 0.93 0.85 1ijpA1 LEU 48 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.86 1ijpA1 LEU 49 H 0.06 0.54 0.01 -0.55 8.37 8.44 1ijpA1 LEU 49 HA 0.04 0.01 0.54 -0.75 4.35 4.19 1ijpA1 LEU 49 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 1ijpA1 LEU 49 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.59 1ijpA1 LEU 49 HG 0.03 0.13 0.04 -0.04 1.64 1.80 1ijpA1 LEU 49 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1ijpA1 LEU 49 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1ijpA1 ARG 50 H 0.03 0.33 -0.24 -0.55 8.46 8.04 1ijpA1 ARG 50 HA -0.12 0.05 0.56 -0.75 4.34 4.07 1ijpA1 ARG 50 HB2 0.12 0.06 0.16 -0.04 1.90 2.19 1ijpA1 ARG 50 HB3 0.22 -0.00 -0.01 -0.04 1.80 1.97 1ijpA1 ARG 50 HG2 0.00 0.11 -0.07 -0.04 1.67 1.68 1ijpA1 ARG 50 HG3 0.06 -0.02 -0.03 -0.04 1.67 1.63 1ijpA1 ARG 50 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1ijpA1 ARG 50 HD3 -0.15 0.00 -0.02 -0.04 3.22 3.01 1ijpA1 THR 51 H 0.16 0.46 -0.06 -0.55 8.28 8.29 1ijpA1 THR 51 HA 0.31 -0.02 0.46 -0.75 4.39 4.39 1ijpA1 THR 51 HB 0.24 0.20 0.16 -0.04 4.32 4.87 1ijpA1 THR 51 HG23 0.16 -0.03 -0.04 -0.04 1.22 1.27 1ijpA1 GLN 52 H 0.09 0.64 0.04 -0.55 8.47 8.69 1ijpA1 GLN 52 HA -0.33 0.04 0.54 -0.75 4.36 3.85 1ijpA1 GLN 52 HB2 -0.13 0.17 0.15 -0.04 2.15 2.30 1ijpA1 GLN 52 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 1ijpA1 GLN 52 HG2 -1.19 -0.00 0.07 -0.04 2.40 1.23 1ijpA1 GLN 52 HG3 -0.29 0.02 0.02 -0.04 2.39 2.09 1ijpA1 GLN 52 HE21 -0.08 0.03 -0.04 -0.04 6.97 6.84 1ijpA1 GLN 52 HE22 -0.10 -0.03 -0.04 -0.04 7.69 7.48 1ijpA1 PHE 53 H 0.04 0.38 -0.23 -0.55 8.34 7.98 1ijpA1 PHE 53 HA -0.16 -0.03 0.60 -0.75 4.62 4.27 1ijpA1 PHE 53 HB2 -0.19 0.05 0.21 -0.04 3.15 3.17 1ijpA1 PHE 53 HB3 -0.37 0.23 0.27 -0.04 3.06 3.15 1ijpA1 PHE 53 HD2 -0.75 0.04 0.01 -0.04 7.28 6.53 1ijpA1 PHE 53 HE2 -0.21 -0.01 -0.02 -0.04 7.38 7.11 1ijpA1 PHE 53 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.17 1ijpA1 PHE 54 H -0.07 0.58 -0.11 -0.55 8.34 8.19 1ijpA1 PHE 54 HA -0.15 -0.05 0.53 -0.75 4.62 4.20 1ijpA1 PHE 54 HB2 0.04 0.16 0.14 -0.04 3.15 3.45 1ijpA1 PHE 54 HB3 -0.00 -0.07 0.11 -0.04 3.06 3.05 1ijpA1 PHE 54 HD2 0.03 -0.03 -0.12 -0.04 7.28 7.12 1ijpA1 PHE 54 HE2 0.12 -0.03 -0.06 -0.04 7.38 7.37 1ijpA1 PHE 54 HZ 0.14 -0.02 -0.03 -0.04 7.32 7.37 1ijpA1 ILE 55 H -0.01 0.35 -0.30 -0.55 8.25 7.74 1ijpA1 ILE 55 HA -0.02 -0.00 0.49 -0.75 4.18 3.89 1ijpA1 ILE 55 HB -0.16 0.16 0.20 -0.04 1.89 2.05 1ijpA1 ILE 55 HG12 -0.03 -0.03 -0.11 -0.04 1.49 1.28 1ijpA1 ILE 55 HG13 -0.07 0.29 -0.11 -0.04 1.21 1.28 1ijpA1 ILE 55 HG23 -0.09 -0.03 -0.06 -0.04 0.93 0.71 1ijpA1 ILE 55 HD13 -0.43 -0.02 0.06 -0.04 0.88 0.45 1ijpA1 VAL 56 H -0.12 0.46 -0.05 -0.55 8.24 7.99 1ijpA1 VAL 56 HA -0.08 0.05 0.53 -0.75 4.13 3.88 1ijpA1 VAL 56 HB -0.09 0.01 0.09 -0.04 2.12 2.10 1ijpA1 VAL 56 HG13 -0.15 0.04 0.14 -0.04 0.97 0.96 1ijpA1 VAL 56 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1ijpA1 MET 57 H -0.30 0.65 0.13 -0.55 8.47 8.40 1ijpA1 MET 57 HA -0.18 0.02 0.37 -0.75 4.52 3.97 1ijpA1 MET 57 HB2 -0.40 0.06 0.06 -0.04 2.15 1.82 1ijpA1 MET 57 HB3 -0.22 -0.03 0.01 -0.04 2.03 1.75 1ijpA1 MET 57 HG2 -0.96 0.08 0.10 -0.04 2.63 1.81 1ijpA1 MET 57 HG3 -1.40 -0.02 -0.01 -0.04 2.56 1.09 1ijpA1 MET 57 HE3 -0.08 -0.00 -0.00 -0.04 2.10 1.97 1ijpA1 GLY 58 H -0.04 0.26 -0.51 -0.55 8.43 7.60 1ijpA1 GLY 58 HA2 -0.01 -0.00 0.55 -0.51 4.01 4.04 1ijpA1 GLY 58 HA3 -0.00 0.17 0.42 -0.51 4.01 4.09 1ijpA1 LEU 59 H -0.03 0.51 0.05 -0.55 8.37 8.36 1ijpA1 LEU 59 HA -0.02 -0.07 0.35 -0.75 4.35 3.86 1ijpA1 LEU 59 HB2 -0.02 0.05 0.22 -0.04 1.64 1.85 1ijpA1 LEU 59 HB3 -0.03 0.12 0.15 -0.04 1.64 1.83 1ijpA1 LEU 59 HG -0.02 -0.04 0.13 -0.04 1.64 1.66 1ijpA1 LEU 59 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 1ijpA1 LEU 59 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1ijpA1 VAL 60 H -0.05 0.22 -0.82 -0.55 8.24 7.04 1ijpA1 VAL 60 HA -0.03 0.00 0.86 -0.75 4.13 4.21 1ijpA1 VAL 60 HB -0.07 0.11 0.06 -0.04 2.12 2.18 1ijpA1 VAL 60 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.86 1ijpA1 VAL 60 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 1ijpA1 ASP 61 H -0.04 0.51 0.09 -0.55 8.40 8.41 1ijpA1 ASP 61 HA -0.02 -0.00 0.68 -0.75 4.63 4.53 1ijpA1 ASP 61 HB2 -0.02 0.06 0.28 -0.04 2.71 2.98 1ijpA1 ASP 61 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.65 1ijpA1 ALA 62 H -0.02 0.31 -0.06 -0.55 8.40 8.08 1ijpA1 ALA 62 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1ijpA1 ALA 62 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1ijpA1 ILE 63 H -0.02 0.47 -0.02 -0.55 8.25 8.14 1ijpA1 ILE 63 HA -0.01 0.01 0.34 -0.75 4.18 3.76 1ijpA1 ILE 63 HB -0.02 0.03 0.22 -0.04 1.89 2.08 1ijpA1 ILE 63 HG12 -0.02 0.24 0.19 -0.04 1.49 1.86 1ijpA1 ILE 63 HG13 -0.02 -0.01 0.07 -0.04 1.21 1.21 1ijpA1 ILE 63 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1ijpA1 ILE 63 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 1ijpA1 ALA 64 H -0.02 0.46 -0.05 -0.55 8.40 8.24 1ijpA1 ALA 64 HA -0.01 0.00 0.42 -0.75 4.34 4.00 1ijpA1 ALA 64 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1ijpA1 MET 65 H -0.02 0.45 0.02 -0.55 8.47 8.37 1ijpA1 MET 65 HA -0.01 -0.03 0.45 -0.75 4.52 4.16 1ijpA1 MET 65 HB2 -0.02 0.20 0.13 -0.04 2.15 2.42 1ijpA1 MET 65 HB3 -0.03 0.08 -0.13 -0.04 2.03 1.91 1ijpA1 MET 65 HG2 -0.02 -0.01 0.14 -0.04 2.63 2.70 1ijpA1 MET 65 HG3 -0.02 -0.03 0.08 -0.04 2.56 2.55 1ijpA1 MET 65 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1ijpA1 ILE 66 H -0.02 0.48 -0.09 -0.55 8.25 8.07 1ijpA1 ILE 66 HA -0.03 0.04 0.68 -0.75 4.18 4.12 1ijpA1 ILE 66 HB -0.02 0.10 0.22 -0.04 1.89 2.15 1ijpA1 ILE 66 HG12 -0.03 0.15 0.13 -0.04 1.49 1.69 1ijpA1 ILE 66 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 1ijpA1 ILE 66 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1ijpA1 ILE 66 HD13 -0.01 -0.04 0.00 -0.04 0.88 0.79 1ijpA1 ALA 67 H -0.00 0.49 -0.00 -0.55 8.40 8.33 1ijpA1 ALA 67 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1ijpA1 ALA 67 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1ijpA1 VAL 68 H 0.00 0.47 -0.01 -0.55 8.24 8.16 1ijpA1 VAL 68 HA 0.02 0.04 0.59 -0.75 4.13 4.02 1ijpA1 VAL 68 HB 0.00 0.11 0.16 -0.04 2.12 2.35 1ijpA1 VAL 68 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1ijpA1 VAL 68 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 1ijpA1 GLY 69 H -0.00 0.40 -0.13 -0.55 8.43 8.15 1ijpA1 GLY 69 HA2 0.02 -0.08 0.40 -0.51 4.01 3.84 1ijpA1 GLY 69 HA3 -0.02 0.30 0.31 -0.51 4.01 4.09 1ijpA1 LEU 70 H 0.01 0.54 -0.03 -0.55 8.37 8.34 1ijpA1 LEU 70 HA 0.09 0.01 0.65 -0.75 4.35 4.34 1ijpA1 LEU 70 HB2 0.00 0.04 0.19 -0.04 1.64 1.83 1ijpA1 LEU 70 HB3 0.03 0.10 0.16 -0.04 1.64 1.89 1ijpA1 LEU 70 HG 0.03 -0.00 0.01 -0.04 1.64 1.64 1ijpA1 LEU 70 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.82 1ijpA1 LEU 70 HD23 0.11 -0.02 0.04 -0.04 0.89 0.98 1ijpA1 GLY 71 H 0.05 0.35 -0.18 -0.55 8.43 8.10 1ijpA1 GLY 71 HA2 0.06 -0.01 0.48 -0.51 4.01 4.03 1ijpA1 GLY 71 HA3 0.05 0.15 0.32 -0.51 4.01 4.03 1ijpA1 LEU 72 H 0.08 0.55 -0.10 -0.55 8.37 8.35 1ijpA1 LEU 72 HA 0.11 0.04 0.51 -0.75 4.35 4.26 1ijpA1 LEU 72 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 1ijpA1 LEU 72 HB3 0.10 0.02 0.12 -0.04 1.64 1.85 1ijpA1 LEU 72 HG 0.15 -0.05 -0.05 -0.04 1.64 1.65 1ijpA1 LEU 72 HD13 0.05 -0.00 0.01 -0.04 0.93 0.96 1ijpA1 LEU 72 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 1ijpA1 TYR 73 H 0.23 0.57 0.03 -0.55 8.29 8.57 1ijpA1 TYR 73 HA 0.37 -0.03 0.53 -0.75 4.56 4.68 1ijpA1 TYR 73 HB2 -0.01 0.07 0.22 -0.04 3.06 3.30 1ijpA1 TYR 73 HB3 0.05 0.13 0.22 -0.04 2.98 3.34 1ijpA1 TYR 73 HD2 -0.12 0.02 0.01 -0.04 7.15 7.01 1ijpA1 TYR 73 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1ijpA1 VAL 74 H 0.19 0.39 -0.40 -0.55 8.24 7.87 1ijpA1 VAL 74 HA -0.04 -0.02 0.60 -0.75 4.13 3.92 1ijpA1 VAL 74 HB 0.08 0.14 0.13 -0.04 2.12 2.43 1ijpA1 VAL 74 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1ijpA1 VAL 74 HG23 0.13 0.00 0.01 -0.04 0.95 1.05 1ijpA1 MET 75 H 0.09 0.47 -0.00 -0.55 8.47 8.48 1ijpA1 MET 75 HA 0.03 0.03 0.50 -0.75 4.52 4.33 1ijpA1 MET 75 HB2 0.06 0.08 0.17 -0.04 2.15 2.42 1ijpA1 MET 75 HB3 0.10 0.02 0.21 -0.04 2.03 2.33 1ijpA1 MET 75 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 1ijpA1 MET 75 HG3 0.05 -0.04 0.01 -0.04 2.56 2.54 1ijpA1 MET 75 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 1ijpA1 PHE 76 H 0.19 0.52 -0.07 -0.55 8.34 8.43 1ijpA1 PHE 76 HA -0.10 0.08 0.52 -0.75 4.62 4.37 1ijpA1 PHE 76 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 1ijpA1 PHE 76 HB3 -0.21 0.01 0.12 -0.04 3.06 2.94 1ijpA1 PHE 76 HD2 -0.88 -0.00 -0.04 -0.04 7.28 6.32 1ijpA1 PHE 76 HE2 -0.20 -0.04 -0.04 -0.04 7.38 7.06 1ijpA1 PHE 76 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.09 1ijpA1 ALA 77 H -0.09 0.27 -0.02 -0.55 8.40 8.01 1ijpA1 ALA 77 HA -0.43 0.05 0.48 -0.75 4.34 3.68 1ijpA1 ALA 77 HB3 -0.23 0.01 0.11 -0.04 1.41 1.26 1ijpA1 VAL 78 H -0.13 0.19 0.02 -0.55 8.24 7.77 1ijpA1 VAL 78 HA -0.09 0.06 0.61 -0.75 4.13 3.95 1ijpA1 VAL 78 HB -0.05 0.14 0.20 -0.04 2.12 2.37 1ijpA1 VAL 78 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.82 1ijpA1 VAL 78 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.84 1ijpA1 ALA 79 H -0.05 0.55 -0.01 -0.55 8.40 8.34 1ijpA1 ALA 79 HA -0.03 0.08 0.22 -0.75 4.34 3.86 1ijpA1 ALA 79 HB3 -0.08 0.06 -0.10 -0.04 1.41 1.24