============================================================================= 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 0.964 -24.375 -4.473 -99.200 -91.000 PHE 35 1.000 -7.501 12.500 0.331 -99.200 -91.000 PHE 53 1.000 4.352 8.374 0.831 -99.200 -91.000 PHE 54 1.000 0.659 8.022 5.709 -99.200 -91.000 TYR 73 0.840 -3.202 -20.589 -6.770 -99.200 -91.000 PHE 76 1.000 6.037 -23.805 -6.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijpA10 MET 1 HA 0.02 -0.11 0.20 -0.75 4.52 3.89 1ijpA10 MET 1 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1ijpA10 MET 1 HB3 0.02 0.03 0.05 -0.04 2.03 2.08 1ijpA10 MET 1 HG2 0.04 0.03 0.03 -0.04 2.63 2.69 1ijpA10 MET 1 HG3 0.03 -0.02 -0.08 -0.04 2.56 2.45 1ijpA10 MET 1 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 1ijpA10 GLU 2 H 0.01 0.11 0.08 -0.55 8.60 8.26 1ijpA10 GLU 2 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1ijpA10 GLU 2 HB2 0.02 0.22 -0.07 -0.04 2.09 2.22 1ijpA10 GLU 2 HB3 0.01 -0.13 0.16 -0.04 1.99 1.99 1ijpA10 GLU 2 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1ijpA10 GLU 2 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1ijpA10 ASN 3 H 0.00 0.17 0.05 -0.55 8.53 8.20 1ijpA10 ASN 3 HA -0.02 0.17 0.21 -0.75 4.76 4.38 1ijpA10 ASN 3 HB2 0.00 0.06 0.09 -0.04 2.88 2.99 1ijpA10 ASN 3 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.82 1ijpA10 ASN 3 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.86 1ijpA10 ASN 3 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 1ijpA10 LEU 4 H -0.02 0.07 -0.21 -0.55 8.37 7.67 1ijpA10 LEU 4 HA -0.05 0.12 0.57 -0.75 4.35 4.24 1ijpA10 LEU 4 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.64 1ijpA10 LEU 4 HB3 -0.03 0.06 0.02 -0.04 1.64 1.65 1ijpA10 LEU 4 HG -0.02 -0.05 0.05 -0.04 1.64 1.57 1ijpA10 LEU 4 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1ijpA10 LEU 4 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1ijpA10 ASN 5 H -0.02 0.10 -0.12 -0.55 8.53 7.95 1ijpA10 ASN 5 HA -0.02 0.04 0.54 -0.75 4.76 4.56 1ijpA10 ASN 5 HB2 -0.00 -0.06 0.12 -0.04 2.88 2.90 1ijpA10 ASN 5 HB3 0.00 0.20 0.16 -0.04 2.79 3.11 1ijpA10 ASN 5 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1ijpA10 ASN 5 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1ijpA10 MET 6 H -0.04 0.39 -0.15 -0.55 8.47 8.12 1ijpA10 MET 6 HA -0.08 0.04 0.51 -0.75 4.52 4.23 1ijpA10 MET 6 HB2 -0.10 0.01 0.08 -0.04 2.15 2.09 1ijpA10 MET 6 HB3 -0.31 0.02 -0.00 -0.04 2.03 1.70 1ijpA10 MET 6 HG2 0.03 0.17 0.02 -0.04 2.63 2.80 1ijpA10 MET 6 HG3 0.07 0.05 -0.09 -0.04 2.56 2.54 1ijpA10 MET 6 HE3 0.10 0.01 0.02 -0.04 2.10 2.19 1ijpA10 ASP 7 H -0.13 0.44 -0.08 -0.55 8.40 8.08 1ijpA10 ASP 7 HA -0.21 0.04 0.55 -0.75 4.63 4.25 1ijpA10 ASP 7 HB2 -0.11 0.07 0.17 -0.04 2.71 2.79 1ijpA10 ASP 7 HB3 -0.20 -0.04 0.06 -0.04 2.70 2.48 1ijpA10 LEU 8 H -0.09 0.35 -0.25 -0.55 8.37 7.84 1ijpA10 LEU 8 HA -0.07 0.02 0.62 -0.75 4.35 4.17 1ijpA10 LEU 8 HB2 -0.03 0.08 0.20 -0.04 1.64 1.86 1ijpA10 LEU 8 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.57 1ijpA10 LEU 8 HG -0.05 0.09 0.06 -0.04 1.64 1.70 1ijpA10 LEU 8 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1ijpA10 LEU 8 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 1ijpA10 LEU 9 H -0.02 0.55 -0.05 -0.55 8.37 8.31 1ijpA10 LEU 9 HA 0.07 -0.00 0.44 -0.75 4.35 4.09 1ijpA10 LEU 9 HB2 0.07 0.11 0.17 -0.04 1.64 1.96 1ijpA10 LEU 9 HB3 0.14 0.08 0.18 -0.04 1.64 1.99 1ijpA10 LEU 9 HG 0.17 -0.02 -0.06 -0.04 1.64 1.69 1ijpA10 LEU 9 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 1ijpA10 LEU 9 HD23 0.20 0.00 -0.01 -0.04 0.89 1.04 1ijpA10 TYR 10 H 0.03 0.57 -0.05 -0.55 8.29 8.28 1ijpA10 TYR 10 HA 0.30 -0.01 0.40 -0.75 4.56 4.50 1ijpA10 TYR 10 HB2 -0.72 0.18 0.15 -0.04 3.06 2.63 1ijpA10 TYR 10 HB3 -0.20 0.06 0.20 -0.04 2.98 3.00 1ijpA10 TYR 10 HD2 -0.10 -0.03 -0.18 -0.04 7.15 6.80 1ijpA10 TYR 10 HE2 0.09 -0.00 -0.04 -0.04 6.85 6.86 1ijpA10 MET 11 H -0.08 0.49 -0.03 -0.55 8.47 8.31 1ijpA10 MET 11 HA 0.03 0.03 0.29 -0.75 4.52 4.11 1ijpA10 MET 11 HB2 -0.35 0.08 0.16 -0.04 2.15 1.99 1ijpA10 MET 11 HB3 -0.13 0.04 0.15 -0.04 2.03 2.05 1ijpA10 MET 11 HG2 -0.15 0.01 0.02 -0.04 2.63 2.47 1ijpA10 MET 11 HG3 -0.09 -0.04 0.01 -0.04 2.56 2.39 1ijpA10 MET 11 HE3 -0.11 -0.02 0.03 -0.04 2.10 1.95 1ijpA10 ALA 12 H 0.00 0.47 -0.02 -0.55 8.40 8.30 1ijpA10 ALA 12 HA 0.00 -0.03 0.59 -0.75 4.34 4.15 1ijpA10 ALA 12 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1ijpA10 ALA 13 H 0.10 0.53 -0.23 -0.55 8.40 8.26 1ijpA10 ALA 13 HA 0.06 -0.01 0.58 -0.75 4.34 4.21 1ijpA10 ALA 13 HB3 0.12 0.03 0.15 -0.04 1.41 1.68 1ijpA10 ALA 14 H 0.13 0.53 0.11 -0.55 8.40 8.63 1ijpA10 ALA 14 HA 0.05 -0.04 0.58 -0.75 4.34 4.18 1ijpA10 ALA 14 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1ijpA10 VAL 15 H 0.01 0.62 -0.03 -0.55 8.24 8.29 1ijpA10 VAL 15 HA -0.01 0.03 0.59 -0.75 4.13 3.98 1ijpA10 VAL 15 HB -0.01 0.08 0.19 -0.04 2.12 2.34 1ijpA10 VAL 15 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1ijpA10 VAL 15 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 1ijpA10 MET 16 H 0.01 0.56 -0.05 -0.55 8.47 8.45 1ijpA10 MET 16 HA 0.00 0.01 0.49 -0.75 4.52 4.26 1ijpA10 MET 16 HB2 0.01 0.03 0.19 -0.04 2.15 2.34 1ijpA10 MET 16 HB3 0.02 0.08 0.24 -0.04 2.03 2.32 1ijpA10 MET 16 HG2 0.01 -0.02 -0.10 -0.04 2.63 2.48 1ijpA10 MET 16 HG3 0.00 -0.05 0.06 -0.04 2.56 2.53 1ijpA10 MET 16 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1ijpA10 MET 17 H 0.02 0.62 0.05 -0.55 8.47 8.61 1ijpA10 MET 17 HA 0.01 0.06 0.58 -0.75 4.52 4.42 1ijpA10 MET 17 HB2 0.03 0.10 0.17 -0.04 2.15 2.41 1ijpA10 MET 17 HB3 0.02 0.06 0.20 -0.04 2.03 2.27 1ijpA10 MET 17 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 1ijpA10 MET 17 HG3 0.01 -0.03 0.02 -0.04 2.56 2.53 1ijpA10 MET 17 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.07 1ijpA10 GLY 18 H 0.01 0.24 -0.31 -0.55 8.43 7.83 1ijpA10 GLY 18 HA2 0.01 0.01 0.67 -0.51 4.01 4.20 1ijpA10 GLY 18 HA3 0.01 0.14 0.35 -0.51 4.01 4.01 1ijpA10 LEU 19 H 0.00 0.28 -0.29 -0.55 8.37 7.81 1ijpA10 LEU 19 HA -0.00 -0.02 0.47 -0.75 4.35 4.04 1ijpA10 LEU 19 HB2 -0.00 0.22 0.21 -0.04 1.64 2.02 1ijpA10 LEU 19 HB3 -0.00 0.25 0.18 -0.04 1.64 2.03 1ijpA10 LEU 19 HG -0.01 -0.10 -0.08 -0.04 1.64 1.41 1ijpA10 LEU 19 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.92 1ijpA10 LEU 19 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 1ijpA10 PRO 20 HA -0.01 -0.11 0.46 -0.51 4.44 4.27 1ijpA10 PRO 20 HB2 -0.00 0.24 -0.30 -0.04 2.28 2.17 1ijpA10 PRO 20 HB3 -0.01 -0.18 -0.25 -0.04 2.02 1.53 1ijpA10 PRO 20 HG2 -0.00 0.11 0.04 -0.04 2.03 2.13 1ijpA10 PRO 20 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1ijpA10 PRO 20 HD2 0.00 0.27 -0.32 -0.04 3.68 3.59 1ijpA10 PRO 20 HD3 -0.00 0.26 0.10 -0.04 3.65 3.96 1ijpA10 ALA 21 H -0.00 0.46 -0.40 -0.55 8.40 7.91 1ijpA10 ALA 21 HA -0.00 0.01 0.59 -0.75 4.34 4.18 1ijpA10 ALA 21 HB3 0.00 0.05 0.13 -0.04 1.41 1.56 1ijpA10 ILE 22 H -0.00 0.37 -0.08 -0.55 8.25 7.99 1ijpA10 ILE 22 HA -0.00 0.09 0.76 -0.75 4.18 4.27 1ijpA10 ILE 22 HB -0.01 0.11 0.20 -0.04 1.89 2.16 1ijpA10 ILE 22 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.47 1ijpA10 ILE 22 HG13 -0.00 -0.01 -0.00 -0.04 1.21 1.15 1ijpA10 ILE 22 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1ijpA10 ILE 22 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1ijpA10 GLY 23 H -0.01 0.64 0.16 -0.55 8.43 8.68 1ijpA10 GLY 23 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1ijpA10 GLY 23 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1ijpA10 ALA 24 H -0.02 0.51 0.07 -0.55 8.40 8.42 1ijpA10 ALA 24 HA -0.02 0.02 0.56 -0.75 4.34 4.15 1ijpA10 ALA 24 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.23 1ijpA10 ALA 25 H -0.01 0.22 -0.51 -0.55 8.40 7.56 1ijpA10 ALA 25 HA -0.01 0.05 0.68 -0.75 4.34 4.31 1ijpA10 ALA 25 HB3 -0.00 0.06 0.17 -0.04 1.41 1.59 1ijpA10 ILE 26 H -0.01 0.56 0.01 -0.55 8.25 8.27 1ijpA10 ILE 26 HA 0.00 0.02 0.58 -0.75 4.18 4.03 1ijpA10 ILE 26 HB -0.01 0.16 0.14 -0.04 1.89 2.14 1ijpA10 ILE 26 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 1ijpA10 ILE 26 HG13 -0.00 0.05 0.11 -0.04 1.21 1.33 1ijpA10 ILE 26 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.84 1ijpA10 ILE 26 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1ijpA10 GLY 27 H -0.01 0.26 -0.31 -0.55 8.43 7.81 1ijpA10 GLY 27 HA2 -0.01 -0.02 0.45 -0.51 4.01 3.93 1ijpA10 GLY 27 HA3 -0.02 0.05 0.33 -0.51 4.01 3.87 1ijpA10 ILE 28 H -0.01 0.69 -0.03 -0.55 8.25 8.35 1ijpA10 ILE 28 HA 0.00 -0.07 0.51 -0.75 4.18 3.87 1ijpA10 ILE 28 HB -0.00 0.18 0.26 -0.04 1.89 2.28 1ijpA10 ILE 28 HG12 -0.02 0.12 0.21 -0.04 1.49 1.76 1ijpA10 ILE 28 HG13 -0.02 -0.01 0.12 -0.04 1.21 1.26 1ijpA10 ILE 28 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1ijpA10 ILE 28 HD13 -0.04 -0.00 0.13 -0.04 0.88 0.93 1ijpA10 GLY 29 H 0.01 0.40 -0.27 -0.55 8.43 8.02 1ijpA10 GLY 29 HA2 0.02 0.00 0.41 -0.51 4.01 3.93 1ijpA10 GLY 29 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 1ijpA10 ILE 30 H 0.02 0.50 0.02 -0.55 8.25 8.24 1ijpA10 ILE 30 HA 0.04 0.05 0.68 -0.75 4.18 4.19 1ijpA10 ILE 30 HB 0.02 -0.03 0.04 -0.04 1.89 1.89 1ijpA10 ILE 30 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 1ijpA10 ILE 30 HG13 0.01 0.25 0.19 -0.04 1.21 1.62 1ijpA10 ILE 30 HG23 0.01 0.00 0.02 -0.04 0.93 0.93 1ijpA10 ILE 30 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1ijpA10 LEU 31 H 0.04 0.53 0.10 -0.55 8.37 8.49 1ijpA10 LEU 31 HA 0.12 -0.00 0.55 -0.75 4.35 4.26 1ijpA10 LEU 31 HB2 0.04 0.06 0.02 -0.04 1.64 1.73 1ijpA10 LEU 31 HB3 0.12 -0.01 -0.00 -0.04 1.64 1.70 1ijpA10 LEU 31 HG 0.02 0.06 0.09 -0.04 1.64 1.76 1ijpA10 LEU 31 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.65 1ijpA10 LEU 31 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1ijpA10 GLY 32 H 0.06 0.51 0.03 -0.55 8.43 8.48 1ijpA10 GLY 32 HA2 0.25 -0.04 0.48 -0.51 4.01 4.19 1ijpA10 GLY 32 HA3 0.12 0.16 0.32 -0.51 4.01 4.10 1ijpA10 GLY 33 H 0.08 0.31 -0.41 -0.55 8.43 7.86 1ijpA10 GLY 33 HA2 0.05 -0.00 0.54 -0.51 4.01 4.09 1ijpA10 GLY 33 HA3 0.05 0.10 0.37 -0.51 4.01 4.02 1ijpA10 LYS 34 H 0.08 0.73 0.08 -0.55 8.42 8.76 1ijpA10 LYS 34 HA 0.06 -0.01 0.54 -0.75 4.32 4.16 1ijpA10 LYS 34 HB2 0.13 0.14 0.27 -0.04 1.87 2.37 1ijpA10 LYS 34 HB3 0.12 -0.05 0.05 -0.04 1.79 1.86 1ijpA10 LYS 34 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 1ijpA10 LYS 34 HG3 0.06 0.05 0.11 -0.04 1.46 1.64 1ijpA10 LYS 34 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.64 1ijpA10 LYS 34 HD3 0.08 0.01 -0.11 -0.04 1.68 1.62 1ijpA10 LYS 34 HE2 0.17 0.01 0.01 -0.04 2.99 3.13 1ijpA10 LYS 34 HE3 0.09 -0.02 0.00 -0.04 2.99 3.02 1ijpA10 PHE 35 H 0.23 0.73 -0.05 -0.55 8.34 8.70 1ijpA10 PHE 35 HA 0.02 -0.01 0.48 -0.75 4.62 4.36 1ijpA10 PHE 35 HB2 0.03 -0.08 -0.03 -0.04 3.15 3.02 1ijpA10 PHE 35 HB3 0.03 0.13 0.13 -0.04 3.06 3.31 1ijpA10 PHE 35 HD2 0.01 0.04 0.03 -0.04 7.28 7.31 1ijpA10 PHE 35 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1ijpA10 PHE 35 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1ijpA10 LEU 36 H 0.04 0.48 -0.20 -0.55 8.37 8.14 1ijpA10 LEU 36 HA -0.36 0.03 0.59 -0.75 4.35 3.85 1ijpA10 LEU 36 HB2 -0.07 -0.06 0.10 -0.04 1.64 1.58 1ijpA10 LEU 36 HB3 0.02 0.15 0.16 -0.04 1.64 1.93 1ijpA10 LEU 36 HG 0.02 0.16 0.25 -0.04 1.64 2.03 1ijpA10 LEU 36 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1ijpA10 LEU 36 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1ijpA10 GLU 37 H -0.03 0.54 -0.03 -0.55 8.60 8.54 1ijpA10 GLU 37 HA -0.03 0.03 0.57 -0.75 4.29 4.10 1ijpA10 GLU 37 HB2 -0.00 0.07 0.17 -0.04 2.09 2.28 1ijpA10 GLU 37 HB3 0.00 0.17 0.18 -0.04 1.99 2.31 1ijpA10 GLU 37 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1ijpA10 GLU 37 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1ijpA10 GLY 38 H -0.06 0.30 -0.40 -0.55 8.43 7.72 1ijpA10 GLY 38 HA2 -0.04 -0.02 0.55 -0.51 4.01 3.98 1ijpA10 GLY 38 HA3 -0.06 0.04 0.23 -0.51 4.01 3.72 1ijpA10 ALA 39 H -0.22 0.18 -0.36 -0.55 8.40 7.45 1ijpA10 ALA 39 HA -0.16 0.04 0.29 -0.75 4.34 3.76 1ijpA10 ALA 39 HB3 -0.35 0.01 0.10 -0.04 1.41 1.14 1ijpA10 ALA 40 H -0.10 0.45 -0.09 -0.55 8.40 8.10 1ijpA10 ALA 40 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1ijpA10 ALA 40 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1ijpA10 ARG 41 H -0.05 0.27 -0.29 -0.55 8.46 7.84 1ijpA10 ARG 41 HA -0.02 0.04 0.54 -0.75 4.34 4.14 1ijpA10 ARG 41 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1ijpA10 ARG 41 HB3 -0.03 0.04 0.19 -0.04 1.80 1.96 1ijpA10 ARG 41 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1ijpA10 ARG 41 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.63 1ijpA10 ARG 41 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ijpA10 ARG 41 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 1ijpA10 GLN 42 H -0.04 0.54 -0.08 -0.55 8.47 8.34 1ijpA10 GLN 42 HA -0.02 0.17 0.42 -0.75 4.36 4.18 1ijpA10 GLN 42 HB2 -0.02 -0.04 -0.15 -0.04 2.15 1.91 1ijpA10 GLN 42 HB3 -0.02 -0.18 -0.10 -0.04 2.02 1.68 1ijpA10 GLN 42 HG2 -0.01 0.17 0.13 -0.04 2.40 2.65 1ijpA10 GLN 42 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 1ijpA10 GLN 42 HE21 -0.01 0.04 0.04 -0.04 6.97 7.01 1ijpA10 GLN 42 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1ijpA10 PRO 43 HA -0.06 0.09 0.46 -0.51 4.44 4.42 1ijpA10 PRO 43 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.32 1ijpA10 PRO 43 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 1ijpA10 PRO 43 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.01 1ijpA10 PRO 43 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1ijpA10 PRO 43 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 1ijpA10 PRO 43 HD3 -0.03 0.32 0.07 -0.04 3.65 3.97 1ijpA10 ASP 44 H -0.01 0.09 -0.53 -0.55 8.40 7.40 1ijpA10 ASP 44 HA 0.01 0.16 0.51 -0.75 4.63 4.56 1ijpA10 ASP 44 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1ijpA10 ASP 44 HB3 0.00 -0.01 0.15 -0.04 2.70 2.80 1ijpA10 LEU 45 H -0.01 0.35 -0.11 -0.55 8.37 8.06 1ijpA10 LEU 45 HA -0.00 0.14 0.67 -0.75 4.35 4.40 1ijpA10 LEU 45 HB2 -0.01 0.30 0.17 -0.04 1.64 2.05 1ijpA10 LEU 45 HB3 0.00 -0.23 -0.01 -0.04 1.64 1.36 1ijpA10 LEU 45 HG -0.01 0.04 0.03 -0.04 1.64 1.66 1ijpA10 LEU 45 HD13 -0.01 0.06 0.08 -0.04 0.93 1.02 1ijpA10 LEU 45 HD23 -0.00 -0.03 0.10 -0.04 0.89 0.92 1ijpA10 ILE 46 H -0.00 0.18 0.17 -0.55 8.25 8.05 1ijpA10 ILE 46 HA -0.01 0.10 0.60 -0.75 4.18 4.12 1ijpA10 ILE 46 HB -0.00 0.03 0.18 -0.04 1.89 2.06 1ijpA10 ILE 46 HG12 -0.01 0.03 0.05 -0.04 1.49 1.52 1ijpA10 ILE 46 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 1ijpA10 ILE 46 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1ijpA10 ILE 46 HD13 -0.00 0.01 0.08 -0.04 0.88 0.93 1ijpA10 PRO 47 HA 0.02 0.07 0.48 -0.51 4.44 4.49 1ijpA10 PRO 47 HB2 0.04 0.10 -0.02 -0.04 2.28 2.36 1ijpA10 PRO 47 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 1ijpA10 PRO 47 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 1ijpA10 PRO 47 HG3 0.02 0.10 0.06 -0.04 2.03 2.16 1ijpA10 PRO 47 HD2 0.01 -0.01 0.21 -0.04 3.68 3.85 1ijpA10 PRO 47 HD3 0.01 0.17 0.12 -0.04 3.65 3.91 1ijpA10 LEU 48 H 0.02 0.06 -0.74 -0.55 8.37 7.17 1ijpA10 LEU 48 HA 0.18 0.09 0.65 -0.75 4.35 4.52 1ijpA10 LEU 48 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.62 1ijpA10 LEU 48 HB3 0.03 0.06 0.08 -0.04 1.64 1.76 1ijpA10 LEU 48 HG 0.25 -0.07 -0.02 -0.04 1.64 1.76 1ijpA10 LEU 48 HD13 -0.15 0.04 -0.12 -0.04 0.93 0.66 1ijpA10 LEU 48 HD23 0.11 -0.00 -0.15 -0.04 0.89 0.80 1ijpA10 LEU 49 H 0.02 0.57 0.04 -0.55 8.37 8.45 1ijpA10 LEU 49 HA 0.02 0.03 0.59 -0.75 4.35 4.24 1ijpA10 LEU 49 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1ijpA10 LEU 49 HB3 0.00 0.03 0.12 -0.04 1.64 1.75 1ijpA10 LEU 49 HG -0.02 0.16 0.28 -0.04 1.64 2.01 1ijpA10 LEU 49 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1ijpA10 LEU 49 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1ijpA10 ARG 50 H -0.07 0.37 -0.23 -0.55 8.46 7.98 1ijpA10 ARG 50 HA -0.32 0.04 0.50 -0.75 4.34 3.81 1ijpA10 ARG 50 HB2 -0.12 0.05 0.09 -0.04 1.90 1.88 1ijpA10 ARG 50 HB3 -0.40 -0.01 -0.04 -0.04 1.80 1.31 1ijpA10 ARG 50 HG2 -0.07 0.11 -0.00 -0.04 1.67 1.67 1ijpA10 ARG 50 HG3 -0.02 -0.04 -0.08 -0.04 1.67 1.49 1ijpA10 ARG 50 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.20 1ijpA10 ARG 50 HD3 -0.13 -0.01 0.01 -0.04 3.22 3.05 1ijpA10 THR 51 H -0.10 0.35 -0.30 -0.55 8.28 7.69 1ijpA10 THR 51 HA -0.15 0.01 0.49 -0.75 4.39 3.98 1ijpA10 THR 51 HB 0.21 0.07 0.14 -0.04 4.32 4.69 1ijpA10 THR 51 HG23 0.24 -0.03 0.05 -0.04 1.22 1.44 1ijpA10 GLN 52 H -0.02 0.68 0.06 -0.55 8.47 8.65 1ijpA10 GLN 52 HA -0.41 0.04 0.73 -0.75 4.36 3.96 1ijpA10 GLN 52 HB2 -0.24 -0.02 0.08 -0.04 2.15 1.92 1ijpA10 GLN 52 HB3 -0.37 0.03 0.11 -0.04 2.02 1.76 1ijpA10 GLN 52 HG2 0.01 0.08 0.17 -0.04 2.40 2.62 1ijpA10 GLN 52 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.28 1ijpA10 GLN 52 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1ijpA10 GLN 52 HE22 0.06 0.02 -0.01 -0.04 7.69 7.71 1ijpA10 PHE 53 H -0.01 0.36 -0.24 -0.55 8.34 7.89 1ijpA10 PHE 53 HA -0.07 0.00 0.59 -0.75 4.62 4.39 1ijpA10 PHE 53 HB2 -0.11 0.03 0.16 -0.04 3.15 3.18 1ijpA10 PHE 53 HB3 -0.27 0.21 0.22 -0.04 3.06 3.17 1ijpA10 PHE 53 HD2 -0.09 0.05 0.03 -0.04 7.28 7.22 1ijpA10 PHE 53 HE2 0.11 -0.00 -0.02 -0.04 7.38 7.43 1ijpA10 PHE 53 HZ 0.06 -0.00 -0.02 -0.04 7.32 7.32 1ijpA10 PHE 54 H -0.21 0.51 -0.06 -0.55 8.34 8.03 1ijpA10 PHE 54 HA -0.26 -0.00 0.45 -0.75 4.62 4.06 1ijpA10 PHE 54 HB2 -0.02 0.10 0.16 -0.04 3.15 3.35 1ijpA10 PHE 54 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.96 1ijpA10 PHE 54 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.17 1ijpA10 PHE 54 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 1ijpA10 PHE 54 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.31 1ijpA10 ILE 55 H -0.04 0.57 -0.14 -0.55 8.25 8.10 1ijpA10 ILE 55 HA -0.05 -0.04 0.52 -0.75 4.18 3.86 1ijpA10 ILE 55 HB -0.22 0.14 0.22 -0.04 1.89 1.99 1ijpA10 ILE 55 HG12 -0.08 -0.06 0.06 -0.04 1.49 1.36 1ijpA10 ILE 55 HG13 -0.07 0.02 -0.01 -0.04 1.21 1.11 1ijpA10 ILE 55 HG23 -0.15 -0.01 -0.04 -0.04 0.93 0.68 1ijpA10 ILE 55 HD13 -0.50 -0.01 -0.10 -0.04 0.88 0.23 1ijpA10 VAL 56 H -0.13 0.41 -0.28 -0.55 8.24 7.70 1ijpA10 VAL 56 HA -0.08 0.05 0.55 -0.75 4.13 3.90 1ijpA10 VAL 56 HB -0.12 0.09 0.20 -0.04 2.12 2.25 1ijpA10 VAL 56 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.81 1ijpA10 VAL 56 HG23 -0.06 0.03 0.03 -0.04 0.95 0.91 1ijpA10 MET 57 H -0.29 0.55 0.09 -0.55 8.47 8.27 1ijpA10 MET 57 HA -0.12 0.04 0.35 -0.75 4.52 4.04 1ijpA10 MET 57 HB2 -0.15 -0.02 0.08 -0.04 2.15 2.02 1ijpA10 MET 57 HB3 -0.36 0.01 0.10 -0.04 2.03 1.74 1ijpA10 MET 57 HG2 -0.57 -0.02 -0.02 -0.04 2.63 1.98 1ijpA10 MET 57 HG3 -0.44 0.11 0.07 -0.04 2.56 2.26 1ijpA10 MET 57 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 1ijpA10 GLY 58 H -0.10 0.51 -0.20 -0.55 8.43 8.10 1ijpA10 GLY 58 HA2 -0.06 0.01 0.62 -0.51 4.01 4.08 1ijpA10 GLY 58 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 1ijpA10 LEU 59 H -0.05 0.45 -0.02 -0.55 8.37 8.21 1ijpA10 LEU 59 HA -0.03 -0.05 0.45 -0.75 4.35 3.97 1ijpA10 LEU 59 HB2 -0.03 0.09 0.23 -0.04 1.64 1.88 1ijpA10 LEU 59 HB3 -0.04 0.10 0.15 -0.04 1.64 1.82 1ijpA10 LEU 59 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1ijpA10 LEU 59 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 1ijpA10 LEU 59 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1ijpA10 VAL 60 H -0.05 0.19 -0.74 -0.55 8.24 7.09 1ijpA10 VAL 60 HA -0.02 -0.02 0.84 -0.75 4.13 4.17 1ijpA10 VAL 60 HB -0.04 0.16 0.05 -0.04 2.12 2.25 1ijpA10 VAL 60 HG13 -0.04 0.04 -0.02 -0.04 0.97 0.91 1ijpA10 VAL 60 HG23 -0.02 -0.02 0.06 -0.04 0.95 0.93 1ijpA10 ASP 61 H -0.04 0.47 -0.05 -0.55 8.40 8.23 1ijpA10 ASP 61 HA -0.02 0.02 0.69 -0.75 4.63 4.56 1ijpA10 ASP 61 HB2 -0.03 0.13 0.34 -0.04 2.71 3.11 1ijpA10 ASP 61 HB3 -0.02 -0.15 0.20 -0.04 2.70 2.69 1ijpA10 ALA 62 H -0.02 0.25 -0.03 -0.55 8.40 8.05 1ijpA10 ALA 62 HA -0.01 -0.09 -0.04 -0.75 4.34 3.45 1ijpA10 ALA 62 HB3 -0.01 0.07 0.04 -0.04 1.41 1.46 1ijpA10 ILE 63 H -0.01 0.53 -0.05 -0.55 8.25 8.16 1ijpA10 ILE 63 HA -0.00 0.02 0.35 -0.75 4.18 3.79 1ijpA10 ILE 63 HB -0.01 0.03 0.19 -0.04 1.89 2.05 1ijpA10 ILE 63 HG12 -0.01 0.21 0.14 -0.04 1.49 1.78 1ijpA10 ILE 63 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 1ijpA10 ILE 63 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1ijpA10 ILE 63 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1ijpA10 ALA 64 H -0.01 0.38 -0.02 -0.55 8.40 8.20 1ijpA10 ALA 64 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1ijpA10 ALA 64 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 1ijpA10 MET 65 H -0.00 0.45 -0.02 -0.55 8.47 8.36 1ijpA10 MET 65 HA 0.01 -0.04 0.54 -0.75 4.52 4.28 1ijpA10 MET 65 HB2 0.00 0.18 0.20 -0.04 2.15 2.48 1ijpA10 MET 65 HB3 0.01 -0.02 0.21 -0.04 2.03 2.19 1ijpA10 MET 65 HG2 -0.00 0.03 0.17 -0.04 2.63 2.78 1ijpA10 MET 65 HG3 -0.00 -0.05 0.11 -0.04 2.56 2.58 1ijpA10 MET 65 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1ijpA10 ILE 66 H 0.01 0.45 -0.05 -0.55 8.25 8.10 1ijpA10 ILE 66 HA 0.02 0.01 0.48 -0.75 4.18 3.93 1ijpA10 ILE 66 HB 0.01 0.10 0.24 -0.04 1.89 2.20 1ijpA10 ILE 66 HG12 0.02 -0.01 0.18 -0.04 1.49 1.64 1ijpA10 ILE 66 HG13 0.02 -0.02 0.08 -0.04 1.21 1.25 1ijpA10 ILE 66 HG23 0.01 0.01 0.06 -0.04 0.93 0.96 1ijpA10 ILE 66 HD13 0.04 -0.03 0.04 -0.04 0.88 0.88 1ijpA10 ALA 67 H 0.01 0.48 -0.13 -0.55 8.40 8.21 1ijpA10 ALA 67 HA 0.01 -0.02 0.52 -0.75 4.34 4.09 1ijpA10 ALA 67 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1ijpA10 VAL 68 H 0.01 0.40 -0.18 -0.55 8.24 7.93 1ijpA10 VAL 68 HA 0.00 0.03 0.62 -0.75 4.13 4.03 1ijpA10 VAL 68 HB 0.01 0.09 0.23 -0.04 2.12 2.42 1ijpA10 VAL 68 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1ijpA10 VAL 68 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1ijpA10 GLY 69 H 0.03 0.69 0.02 -0.55 8.43 8.62 1ijpA10 GLY 69 HA2 0.07 -0.03 0.28 -0.51 4.01 3.82 1ijpA10 GLY 69 HA3 0.06 0.09 0.20 -0.51 4.01 3.85 1ijpA10 LEU 70 H 0.06 0.59 -0.05 -0.55 8.37 8.42 1ijpA10 LEU 70 HA 0.25 -0.01 0.57 -0.75 4.35 4.41 1ijpA10 LEU 70 HB2 0.09 0.01 0.14 -0.04 1.64 1.84 1ijpA10 LEU 70 HB3 0.04 0.10 0.15 -0.04 1.64 1.89 1ijpA10 LEU 70 HG 0.01 0.01 -0.15 -0.04 1.64 1.47 1ijpA10 LEU 70 HD13 0.12 -0.02 0.03 -0.04 0.93 1.02 1ijpA10 LEU 70 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1ijpA10 GLY 71 H 0.02 0.35 -0.27 -0.55 8.43 7.98 1ijpA10 GLY 71 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.86 1ijpA10 GLY 71 HA3 -0.03 0.15 0.33 -0.51 4.01 3.96 1ijpA10 LEU 72 H 0.01 0.53 -0.10 -0.55 8.37 8.26 1ijpA10 LEU 72 HA -0.16 0.07 0.48 -0.75 4.35 3.98 1ijpA10 LEU 72 HB2 0.02 0.08 0.11 -0.04 1.64 1.82 1ijpA10 LEU 72 HB3 0.11 0.00 0.15 -0.04 1.64 1.87 1ijpA10 LEU 72 HG 0.00 -0.03 -0.05 -0.04 1.64 1.53 1ijpA10 LEU 72 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.76 1ijpA10 LEU 72 HD23 0.24 0.00 -0.13 -0.04 0.89 0.96 1ijpA10 TYR 73 H 0.17 0.46 0.07 -0.55 8.29 8.44 1ijpA10 TYR 73 HA -0.36 -0.04 0.52 -0.75 4.56 3.93 1ijpA10 TYR 73 HB2 0.12 -0.03 0.16 -0.04 3.06 3.27 1ijpA10 TYR 73 HB3 0.02 0.21 0.24 -0.04 2.98 3.41 1ijpA10 TYR 73 HD2 0.05 -0.02 0.04 -0.04 7.15 7.18 1ijpA10 TYR 73 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.86 1ijpA10 VAL 74 H -0.13 0.44 -0.35 -0.55 8.24 7.66 1ijpA10 VAL 74 HA -0.45 -0.04 0.46 -0.75 4.13 3.35 1ijpA10 VAL 74 HB -0.34 0.05 0.09 -0.04 2.12 1.87 1ijpA10 VAL 74 HG13 -0.12 0.02 0.01 -0.04 0.97 0.83 1ijpA10 VAL 74 HG23 -0.22 -0.03 0.03 -0.04 0.95 0.69 1ijpA10 MET 75 H -0.19 0.42 -0.02 -0.55 8.47 8.13 1ijpA10 MET 75 HA -0.15 0.09 0.65 -0.75 4.52 4.36 1ijpA10 MET 75 HB2 -0.33 0.10 0.18 -0.04 2.15 2.06 1ijpA10 MET 75 HB3 -0.29 -0.06 0.05 -0.04 2.03 1.70 1ijpA10 MET 75 HG2 -0.14 0.08 0.12 -0.04 2.63 2.65 1ijpA10 MET 75 HG3 -0.16 -0.07 0.05 -0.04 2.56 2.34 1ijpA10 MET 75 HE3 -0.10 -0.02 0.03 -0.04 2.10 1.97 1ijpA10 PHE 76 H -0.23 0.30 -0.28 -0.55 8.34 7.57 1ijpA10 PHE 76 HA -0.10 0.09 0.66 -0.75 4.62 4.52 1ijpA10 PHE 76 HB2 -0.83 0.04 0.15 -0.04 3.15 2.47 1ijpA10 PHE 76 HB3 -0.22 -0.06 -0.04 -0.04 3.06 2.70 1ijpA10 PHE 76 HD2 -0.10 -0.01 -0.06 -0.04 7.28 7.07 1ijpA10 PHE 76 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.29 1ijpA10 PHE 76 HZ 0.04 -0.05 0.01 -0.04 7.32 7.28 1ijpA10 ALA 77 H -0.19 0.60 0.09 -0.55 8.40 8.36 1ijpA10 ALA 77 HA 0.08 -0.01 0.42 -0.75 4.34 4.08 1ijpA10 ALA 77 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.43 1ijpA10 VAL 78 H -0.12 0.43 -0.03 -0.55 8.24 7.98 1ijpA10 VAL 78 HA -0.03 0.04 0.79 -0.75 4.13 4.18 1ijpA10 VAL 78 HB -0.09 0.15 0.14 -0.04 2.12 2.28 1ijpA10 VAL 78 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1ijpA10 VAL 78 HG23 -0.08 -0.03 0.02 -0.04 0.95 0.82 1ijpA10 ALA 79 H -0.01 0.08 -0.02 -0.55 8.40 7.90 1ijpA10 ALA 79 HA -0.00 -0.05 0.16 -0.75 4.34 3.69 1ijpA10 ALA 79 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46