============================================================================= 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 0.857 -23.819 -3.247 -99.200 -91.000 PHE 35 1.000 -6.758 12.146 0.148 -99.200 -91.000 PHE 53 1.000 4.167 10.734 -0.240 -99.200 -91.000 PHE 54 1.000 -0.024 6.628 7.353 -99.200 -91.000 TYR 73 0.840 -3.628 -20.432 -4.897 -99.200 -91.000 PHE 76 1.000 4.226 -27.076 -5.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijpA5 MET 1 HA -0.03 -0.25 0.06 -0.75 4.52 3.55 1ijpA5 MET 1 HB2 -0.03 0.01 -0.08 -0.04 2.15 2.01 1ijpA5 MET 1 HB3 -0.02 0.01 -0.03 -0.04 2.03 1.95 1ijpA5 MET 1 HG2 -0.00 0.03 0.07 -0.04 2.63 2.68 1ijpA5 MET 1 HG3 -0.01 0.03 -0.00 -0.04 2.56 2.54 1ijpA5 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1ijpA5 GLU 2 H -0.02 -0.18 0.01 -0.55 8.60 7.86 1ijpA5 GLU 2 HA 0.01 0.29 0.79 -0.75 4.29 4.63 1ijpA5 GLU 2 HB2 0.00 -0.22 0.17 -0.04 2.09 2.00 1ijpA5 GLU 2 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1ijpA5 GLU 2 HG2 0.00 0.11 0.01 -0.04 2.34 2.42 1ijpA5 GLU 2 HG3 0.00 0.06 -0.31 -0.04 2.34 2.05 1ijpA5 ASN 3 H 0.01 -0.12 0.18 -0.55 8.53 8.05 1ijpA5 ASN 3 HA 0.09 0.20 0.45 -0.75 4.76 4.75 1ijpA5 ASN 3 HB2 0.06 0.18 -0.05 -0.04 2.88 3.04 1ijpA5 ASN 3 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 1ijpA5 ASN 3 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 1ijpA5 ASN 3 HD22 0.07 0.06 -0.03 -0.04 7.74 7.80 1ijpA5 LEU 4 H 0.02 0.11 0.22 -0.55 8.37 8.17 1ijpA5 LEU 4 HA 0.02 0.19 0.66 -0.75 4.35 4.47 1ijpA5 LEU 4 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 1ijpA5 LEU 4 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 1ijpA5 LEU 4 HG 0.02 0.04 0.08 -0.04 1.64 1.74 1ijpA5 LEU 4 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 1ijpA5 LEU 4 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1ijpA5 ASN 5 H -0.02 0.05 0.07 -0.55 8.53 8.08 1ijpA5 ASN 5 HA -0.03 0.15 0.53 -0.75 4.76 4.65 1ijpA5 ASN 5 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 1ijpA5 ASN 5 HB3 -0.03 -0.15 0.11 -0.04 2.79 2.68 1ijpA5 ASN 5 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 1ijpA5 ASN 5 HD22 -0.02 0.06 0.02 -0.04 7.74 7.75 1ijpA5 MET 6 H -0.11 -0.11 -0.50 -0.55 8.47 7.21 1ijpA5 MET 6 HA -0.23 0.10 0.52 -0.75 4.52 4.16 1ijpA5 MET 6 HB2 -0.30 0.10 -0.05 -0.04 2.15 1.86 1ijpA5 MET 6 HB3 -0.64 0.07 -0.06 -0.04 2.03 1.37 1ijpA5 MET 6 HG2 -0.08 0.03 -0.12 -0.04 2.63 2.42 1ijpA5 MET 6 HG3 -0.05 -0.27 -0.36 -0.04 2.56 1.83 1ijpA5 MET 6 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.09 1ijpA5 ASP 7 H -0.27 0.30 -0.25 -0.55 8.40 7.63 1ijpA5 ASP 7 HA -0.27 0.05 0.52 -0.75 4.63 4.17 1ijpA5 ASP 7 HB2 0.11 0.10 0.18 -0.04 2.71 3.06 1ijpA5 ASP 7 HB3 0.03 0.08 0.20 -0.04 2.70 2.97 1ijpA5 LEU 8 H -0.05 0.39 -0.14 -0.55 8.37 8.02 1ijpA5 LEU 8 HA 0.02 0.04 0.56 -0.75 4.35 4.22 1ijpA5 LEU 8 HB2 -0.02 0.07 0.17 -0.04 1.64 1.81 1ijpA5 LEU 8 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 1ijpA5 LEU 8 HG 0.00 0.11 0.04 -0.04 1.64 1.75 1ijpA5 LEU 8 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1ijpA5 LEU 8 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1ijpA5 LEU 9 H -0.07 0.37 -0.19 -0.55 8.37 7.94 1ijpA5 LEU 9 HA -0.02 0.05 0.48 -0.75 4.35 4.11 1ijpA5 LEU 9 HB2 -0.05 0.16 0.17 -0.04 1.64 1.87 1ijpA5 LEU 9 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1ijpA5 LEU 9 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 1ijpA5 LEU 9 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1ijpA5 LEU 9 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1ijpA5 TYR 10 H -0.02 0.53 0.00 -0.55 8.29 8.25 1ijpA5 TYR 10 HA 0.03 -0.03 0.41 -0.75 4.56 4.22 1ijpA5 TYR 10 HB2 -0.19 0.05 0.11 -0.04 3.06 2.98 1ijpA5 TYR 10 HB3 -0.20 0.08 0.22 -0.04 2.98 3.05 1ijpA5 TYR 10 HD2 0.18 0.10 0.05 -0.04 7.15 7.44 1ijpA5 TYR 10 HE2 0.12 0.09 0.09 -0.04 6.85 7.10 1ijpA5 MET 11 H 0.09 0.56 -0.19 -0.55 8.47 8.39 1ijpA5 MET 11 HA -0.36 0.02 0.34 -0.75 4.52 3.76 1ijpA5 MET 11 HB2 0.12 0.10 0.15 -0.04 2.15 2.48 1ijpA5 MET 11 HB3 0.02 0.04 0.19 -0.04 2.03 2.24 1ijpA5 MET 11 HG2 -0.03 -0.02 -0.07 -0.04 2.63 2.47 1ijpA5 MET 11 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 1ijpA5 MET 11 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 1ijpA5 ALA 12 H -0.04 0.50 0.01 -0.55 8.40 8.33 1ijpA5 ALA 12 HA -0.05 -0.01 0.58 -0.75 4.34 4.11 1ijpA5 ALA 12 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1ijpA5 ALA 13 H -0.05 0.50 -0.23 -0.55 8.40 8.07 1ijpA5 ALA 13 HA -0.04 0.02 0.66 -0.75 4.34 4.23 1ijpA5 ALA 13 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1ijpA5 ALA 14 H -0.15 0.68 0.18 -0.55 8.40 8.56 1ijpA5 ALA 14 HA -0.27 0.02 0.55 -0.75 4.34 3.88 1ijpA5 ALA 14 HB3 -0.41 0.01 0.15 -0.04 1.41 1.12 1ijpA5 VAL 15 H -0.14 0.64 -0.07 -0.55 8.24 8.12 1ijpA5 VAL 15 HA -0.10 0.01 0.60 -0.75 4.13 3.89 1ijpA5 VAL 15 HB -0.07 0.09 0.21 -0.04 2.12 2.31 1ijpA5 VAL 15 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1ijpA5 VAL 15 HG23 -0.06 0.00 0.03 -0.04 0.95 0.88 1ijpA5 MET 16 H -0.07 0.54 -0.11 -0.55 8.47 8.29 1ijpA5 MET 16 HA -0.04 -0.04 0.54 -0.75 4.52 4.23 1ijpA5 MET 16 HB2 -0.03 0.11 0.24 -0.04 2.15 2.42 1ijpA5 MET 16 HB3 -0.04 0.05 0.30 -0.04 2.03 2.30 1ijpA5 MET 16 HG2 -0.02 -0.03 0.06 -0.04 2.63 2.60 1ijpA5 MET 16 HG3 -0.02 0.00 0.02 -0.04 2.56 2.52 1ijpA5 MET 16 HE3 -0.02 0.00 0.03 -0.04 2.10 2.08 1ijpA5 MET 17 H -0.07 0.67 0.03 -0.55 8.47 8.54 1ijpA5 MET 17 HA -0.04 0.07 0.51 -0.75 4.52 4.30 1ijpA5 MET 17 HB2 -0.05 -0.05 0.19 -0.04 2.15 2.19 1ijpA5 MET 17 HB3 -0.04 -0.07 0.26 -0.04 2.03 2.14 1ijpA5 MET 17 HG2 -0.11 -0.07 -0.26 -0.04 2.63 2.16 1ijpA5 MET 17 HG3 -0.16 0.12 0.12 -0.04 2.56 2.60 1ijpA5 MET 17 HE3 -0.53 -0.02 0.00 -0.04 2.10 1.51 1ijpA5 GLY 18 H -0.10 0.34 -0.32 -0.55 8.43 7.81 1ijpA5 GLY 18 HA2 -0.07 0.01 0.62 -0.51 4.01 4.07 1ijpA5 GLY 18 HA3 -0.08 0.05 0.33 -0.51 4.01 3.80 1ijpA5 LEU 19 H -0.05 0.50 -0.06 -0.55 8.37 8.22 1ijpA5 LEU 19 HA -0.02 -0.04 0.46 -0.75 4.35 4.00 1ijpA5 LEU 19 HB2 -0.03 0.09 0.17 -0.04 1.64 1.83 1ijpA5 LEU 19 HB3 -0.03 0.30 0.20 -0.04 1.64 2.06 1ijpA5 LEU 19 HG -0.01 -0.09 -0.09 -0.04 1.64 1.41 1ijpA5 LEU 19 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 1ijpA5 LEU 19 HD23 -0.02 0.01 0.04 -0.04 0.89 0.88 1ijpA5 PRO 20 HA -0.01 -0.20 0.42 -0.51 4.44 4.15 1ijpA5 PRO 20 HB2 -0.02 0.01 -0.08 -0.04 2.28 2.16 1ijpA5 PRO 20 HB3 -0.02 -0.01 -0.37 -0.04 2.02 1.59 1ijpA5 PRO 20 HG2 -0.03 0.21 0.00 -0.04 2.03 2.18 1ijpA5 PRO 20 HG3 -0.02 0.06 0.02 -0.04 2.03 2.05 1ijpA5 PRO 20 HD2 -0.03 0.14 -0.34 -0.04 3.68 3.40 1ijpA5 PRO 20 HD3 -0.02 0.14 0.08 -0.04 3.65 3.81 1ijpA5 ALA 21 H -0.02 0.39 -0.36 -0.55 8.40 7.86 1ijpA5 ALA 21 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1ijpA5 ALA 21 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1ijpA5 ILE 22 H -0.02 0.29 -0.20 -0.55 8.25 7.78 1ijpA5 ILE 22 HA -0.01 0.12 0.79 -0.75 4.18 4.33 1ijpA5 ILE 22 HB -0.01 0.06 0.16 -0.04 1.89 2.06 1ijpA5 ILE 22 HG12 -0.02 0.05 -0.00 -0.04 1.49 1.48 1ijpA5 ILE 22 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.17 1ijpA5 ILE 22 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ijpA5 ILE 22 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1ijpA5 GLY 23 H -0.01 0.58 0.15 -0.55 8.43 8.61 1ijpA5 GLY 23 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 1ijpA5 GLY 23 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 1ijpA5 ALA 24 H -0.00 0.27 0.16 -0.55 8.40 8.27 1ijpA5 ALA 24 HA 0.01 0.04 0.61 -0.75 4.34 4.24 1ijpA5 ALA 24 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.33 1ijpA5 ALA 25 H -0.00 0.35 -0.32 -0.55 8.40 7.87 1ijpA5 ALA 25 HA -0.00 0.05 0.67 -0.75 4.34 4.30 1ijpA5 ALA 25 HB3 -0.00 0.07 0.07 -0.04 1.41 1.50 1ijpA5 ILE 26 H 0.00 0.45 -0.12 -0.55 8.25 8.04 1ijpA5 ILE 26 HA 0.00 -0.04 0.59 -0.75 4.18 3.99 1ijpA5 ILE 26 HB 0.01 0.25 0.19 -0.04 1.89 2.29 1ijpA5 ILE 26 HG12 0.00 -0.07 0.07 -0.04 1.49 1.45 1ijpA5 ILE 26 HG13 -0.00 0.04 0.11 -0.04 1.21 1.32 1ijpA5 ILE 26 HG23 0.00 -0.03 -0.01 -0.04 0.93 0.85 1ijpA5 ILE 26 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1ijpA5 GLY 27 H 0.01 0.10 -0.46 -0.55 8.43 7.53 1ijpA5 GLY 27 HA2 0.03 0.03 0.49 -0.51 4.01 4.04 1ijpA5 GLY 27 HA3 0.01 0.01 0.36 -0.51 4.01 3.89 1ijpA5 ILE 28 H -0.00 0.49 -0.02 -0.55 8.25 8.17 1ijpA5 ILE 28 HA -0.01 0.02 0.52 -0.75 4.18 3.95 1ijpA5 ILE 28 HB -0.00 0.10 0.24 -0.04 1.89 2.19 1ijpA5 ILE 28 HG12 -0.01 0.12 0.18 -0.04 1.49 1.73 1ijpA5 ILE 28 HG13 -0.01 0.00 0.09 -0.04 1.21 1.25 1ijpA5 ILE 28 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.87 1ijpA5 ILE 28 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.86 1ijpA5 GLY 29 H 0.01 0.46 -0.02 -0.55 8.43 8.34 1ijpA5 GLY 29 HA2 0.02 0.03 0.24 -0.51 4.01 3.78 1ijpA5 GLY 29 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1ijpA5 ILE 30 H 0.01 0.44 0.01 -0.55 8.25 8.15 1ijpA5 ILE 30 HA 0.00 0.06 0.72 -0.75 4.18 4.21 1ijpA5 ILE 30 HB -0.00 0.18 0.18 -0.04 1.89 2.20 1ijpA5 ILE 30 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1ijpA5 ILE 30 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 1ijpA5 ILE 30 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1ijpA5 ILE 30 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1ijpA5 LEU 31 H 0.01 0.42 0.06 -0.55 8.37 8.31 1ijpA5 LEU 31 HA -0.02 0.00 0.63 -0.75 4.35 4.21 1ijpA5 LEU 31 HB2 0.04 0.18 0.09 -0.04 1.64 1.92 1ijpA5 LEU 31 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 1ijpA5 LEU 31 HG 0.02 0.05 0.09 -0.04 1.64 1.75 1ijpA5 LEU 31 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 1ijpA5 LEU 31 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1ijpA5 GLY 32 H 0.03 0.53 0.03 -0.55 8.43 8.47 1ijpA5 GLY 32 HA2 0.15 -0.02 0.55 -0.51 4.01 4.18 1ijpA5 GLY 32 HA3 0.07 0.11 0.36 -0.51 4.01 4.05 1ijpA5 GLY 33 H 0.06 0.29 -0.36 -0.55 8.43 7.87 1ijpA5 GLY 33 HA2 0.05 -0.00 0.54 -0.51 4.01 4.09 1ijpA5 GLY 33 HA3 0.03 0.16 0.39 -0.51 4.01 4.08 1ijpA5 LYS 34 H 0.03 0.60 -0.00 -0.55 8.42 8.50 1ijpA5 LYS 34 HA 0.01 -0.01 0.54 -0.75 4.32 4.10 1ijpA5 LYS 34 HB2 -0.02 0.07 0.19 -0.04 1.87 2.07 1ijpA5 LYS 34 HB3 -0.01 0.09 0.17 -0.04 1.79 2.00 1ijpA5 LYS 34 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 1ijpA5 LYS 34 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 1ijpA5 LYS 34 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.55 1ijpA5 LYS 34 HD3 0.00 -0.00 -0.20 -0.04 1.68 1.44 1ijpA5 LYS 34 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1ijpA5 LYS 34 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ijpA5 PHE 35 H 0.18 0.51 -0.21 -0.55 8.34 8.28 1ijpA5 PHE 35 HA 0.01 0.01 0.56 -0.75 4.62 4.44 1ijpA5 PHE 35 HB2 0.04 -0.07 -0.08 -0.04 3.15 3.00 1ijpA5 PHE 35 HB3 0.02 0.16 0.20 -0.04 3.06 3.40 1ijpA5 PHE 35 HD2 0.03 0.12 0.04 -0.04 7.28 7.43 1ijpA5 PHE 35 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1ijpA5 PHE 35 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 1ijpA5 LEU 36 H 0.04 0.42 -0.24 -0.55 8.37 8.05 1ijpA5 LEU 36 HA -0.33 0.02 0.59 -0.75 4.35 3.88 1ijpA5 LEU 36 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 1ijpA5 LEU 36 HB3 0.01 0.17 0.23 -0.04 1.64 2.01 1ijpA5 LEU 36 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 1ijpA5 LEU 36 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1ijpA5 LEU 36 HD23 -0.07 -0.03 0.03 -0.04 0.89 0.77 1ijpA5 GLU 37 H -0.03 0.49 -0.05 -0.55 8.60 8.46 1ijpA5 GLU 37 HA -0.04 0.03 0.56 -0.75 4.29 4.08 1ijpA5 GLU 37 HB2 -0.02 0.06 0.15 -0.04 2.09 2.25 1ijpA5 GLU 37 HB3 -0.02 0.18 0.18 -0.04 1.99 2.30 1ijpA5 GLU 37 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.21 1ijpA5 GLU 37 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 1ijpA5 GLY 38 H -0.06 0.35 -0.36 -0.55 8.43 7.81 1ijpA5 GLY 38 HA2 -0.04 -0.01 0.55 -0.51 4.01 4.00 1ijpA5 GLY 38 HA3 -0.04 0.05 0.21 -0.51 4.01 3.72 1ijpA5 ALA 39 H -0.19 0.20 -0.37 -0.55 8.40 7.49 1ijpA5 ALA 39 HA -0.14 0.07 0.27 -0.75 4.34 3.78 1ijpA5 ALA 39 HB3 -0.32 0.02 0.10 -0.04 1.41 1.16 1ijpA5 ALA 40 H -0.09 0.48 -0.08 -0.55 8.40 8.16 1ijpA5 ALA 40 HA -0.04 0.03 0.50 -0.75 4.34 4.07 1ijpA5 ALA 40 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 1ijpA5 ARG 41 H -0.05 0.20 -0.37 -0.55 8.46 7.69 1ijpA5 ARG 41 HA -0.02 0.05 0.59 -0.75 4.34 4.20 1ijpA5 ARG 41 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1ijpA5 ARG 41 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 1ijpA5 ARG 41 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1ijpA5 ARG 41 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.51 1ijpA5 ARG 41 HD2 -0.01 0.04 0.07 -0.04 3.22 3.27 1ijpA5 ARG 41 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 1ijpA5 GLN 42 H -0.04 0.51 -0.08 -0.55 8.47 8.31 1ijpA5 GLN 42 HA -0.02 0.18 0.37 -0.75 4.36 4.13 1ijpA5 GLN 42 HB2 -0.01 -0.04 -0.17 -0.04 2.15 1.89 1ijpA5 GLN 42 HB3 -0.01 -0.17 -0.13 -0.04 2.02 1.67 1ijpA5 GLN 42 HG2 -0.01 0.18 0.15 -0.04 2.40 2.68 1ijpA5 GLN 42 HG3 -0.00 -0.05 -0.01 -0.04 2.39 2.28 1ijpA5 GLN 42 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 1ijpA5 GLN 42 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1ijpA5 PRO 43 HA -0.07 0.08 0.52 -0.51 4.44 4.46 1ijpA5 PRO 43 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.32 1ijpA5 PRO 43 HB3 -0.05 0.06 0.14 -0.04 2.02 2.13 1ijpA5 PRO 43 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1ijpA5 PRO 43 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1ijpA5 PRO 43 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1ijpA5 PRO 43 HD3 -0.03 0.36 0.10 -0.04 3.65 4.04 1ijpA5 ASP 44 H -0.00 0.10 -0.48 -0.55 8.40 7.47 1ijpA5 ASP 44 HA 0.04 0.15 0.36 -0.75 4.63 4.43 1ijpA5 ASP 44 HB2 0.02 0.05 0.00 -0.04 2.71 2.74 1ijpA5 ASP 44 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1ijpA5 LEU 45 H 0.01 0.31 -0.12 -0.55 8.37 8.03 1ijpA5 LEU 45 HA 0.01 0.17 0.72 -0.75 4.35 4.50 1ijpA5 LEU 45 HB2 -0.00 0.24 0.13 -0.04 1.64 1.96 1ijpA5 LEU 45 HB3 0.01 -0.10 0.07 -0.04 1.64 1.58 1ijpA5 LEU 45 HG 0.01 -0.14 0.11 -0.04 1.64 1.58 1ijpA5 LEU 45 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1ijpA5 LEU 45 HD23 -0.01 0.02 0.03 -0.04 0.89 0.90 1ijpA5 ILE 46 H 0.02 0.18 0.15 -0.55 8.25 8.04 1ijpA5 ILE 46 HA 0.03 0.12 0.61 -0.75 4.18 4.18 1ijpA5 ILE 46 HB 0.01 0.03 0.18 -0.04 1.89 2.08 1ijpA5 ILE 46 HG12 0.01 0.03 0.05 -0.04 1.49 1.53 1ijpA5 ILE 46 HG13 0.01 0.02 0.02 -0.04 1.21 1.22 1ijpA5 ILE 46 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 1ijpA5 ILE 46 HD13 0.01 0.01 0.06 -0.04 0.88 0.92 1ijpA5 PRO 47 HA 0.07 0.05 0.46 -0.51 4.44 4.51 1ijpA5 PRO 47 HB2 0.02 0.10 0.01 -0.04 2.28 2.37 1ijpA5 PRO 47 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1ijpA5 PRO 47 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1ijpA5 PRO 47 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 1ijpA5 PRO 47 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 1ijpA5 PRO 47 HD3 0.02 0.16 0.12 -0.04 3.65 3.92 1ijpA5 LEU 48 H 0.05 0.03 -0.74 -0.55 8.37 7.16 1ijpA5 LEU 48 HA 0.12 0.12 0.63 -0.75 4.35 4.46 1ijpA5 LEU 48 HB2 -0.00 0.12 -0.01 -0.04 1.64 1.70 1ijpA5 LEU 48 HB3 0.05 0.04 0.09 -0.04 1.64 1.78 1ijpA5 LEU 48 HG -0.03 0.03 -0.09 -0.04 1.64 1.51 1ijpA5 LEU 48 HD13 0.17 -0.00 -0.17 -0.04 0.93 0.89 1ijpA5 LEU 48 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.43 1ijpA5 LEU 49 H 0.11 0.55 0.03 -0.55 8.37 8.51 1ijpA5 LEU 49 HA 0.23 0.01 0.51 -0.75 4.35 4.35 1ijpA5 LEU 49 HB2 0.07 0.08 0.14 -0.04 1.64 1.90 1ijpA5 LEU 49 HB3 0.13 -0.03 0.08 -0.04 1.64 1.78 1ijpA5 LEU 49 HG 0.09 0.09 0.04 -0.04 1.64 1.82 1ijpA5 LEU 49 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.92 1ijpA5 LEU 49 HD23 0.15 -0.00 0.01 -0.04 0.89 1.00 1ijpA5 ARG 50 H 0.13 0.37 -0.27 -0.55 8.46 8.13 1ijpA5 ARG 50 HA 0.11 0.04 0.54 -0.75 4.34 4.28 1ijpA5 ARG 50 HB2 0.14 0.03 0.12 -0.04 1.90 2.15 1ijpA5 ARG 50 HB3 0.23 -0.00 -0.03 -0.04 1.80 1.96 1ijpA5 ARG 50 HG2 0.05 0.12 -0.07 -0.04 1.67 1.73 1ijpA5 ARG 50 HG3 0.07 -0.04 -0.11 -0.04 1.67 1.56 1ijpA5 ARG 50 HD2 0.08 -0.00 -0.01 -0.04 3.22 3.24 1ijpA5 ARG 50 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1ijpA5 THR 51 H 0.21 0.41 -0.19 -0.55 8.28 8.16 1ijpA5 THR 51 HA 0.34 -0.02 0.38 -0.75 4.39 4.34 1ijpA5 THR 51 HB 0.25 0.07 0.14 -0.04 4.32 4.73 1ijpA5 THR 51 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 1ijpA5 GLN 52 H 0.27 0.54 -0.10 -0.55 8.47 8.64 1ijpA5 GLN 52 HA -0.42 0.03 0.56 -0.75 4.36 3.78 1ijpA5 GLN 52 HB2 0.28 0.14 0.10 -0.04 2.15 2.63 1ijpA5 GLN 52 HB3 0.19 0.05 0.15 -0.04 2.02 2.37 1ijpA5 GLN 52 HG2 -0.13 -0.04 -0.09 -0.04 2.40 2.10 1ijpA5 GLN 52 HG3 -0.30 -0.01 0.04 -0.04 2.39 2.08 1ijpA5 GLN 52 HE21 0.27 -0.00 -0.01 -0.04 6.97 7.19 1ijpA5 GLN 52 HE22 0.16 0.01 -0.00 -0.04 7.69 7.81 1ijpA5 PHE 53 H 0.31 0.42 -0.17 -0.55 8.34 8.35 1ijpA5 PHE 53 HA -0.04 -0.03 0.54 -0.75 4.62 4.34 1ijpA5 PHE 53 HB2 0.00 0.26 0.26 -0.04 3.15 3.62 1ijpA5 PHE 53 HB3 -0.09 -0.05 0.05 -0.04 3.06 2.93 1ijpA5 PHE 53 HD2 -0.03 0.07 0.07 -0.04 7.28 7.35 1ijpA5 PHE 53 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 1ijpA5 PHE 53 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1ijpA5 PHE 54 H 0.30 0.47 -0.13 -0.55 8.34 8.43 1ijpA5 PHE 54 HA 0.04 -0.00 0.53 -0.75 4.62 4.43 1ijpA5 PHE 54 HB2 0.04 0.14 0.19 -0.04 3.15 3.48 1ijpA5 PHE 54 HB3 0.02 -0.02 0.02 -0.04 3.06 3.03 1ijpA5 PHE 54 HD2 0.04 0.05 -0.11 -0.04 7.28 7.22 1ijpA5 PHE 54 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1ijpA5 PHE 54 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1ijpA5 ILE 55 H 0.05 0.48 -0.20 -0.55 8.25 8.04 1ijpA5 ILE 55 HA -0.01 -0.03 0.48 -0.75 4.18 3.87 1ijpA5 ILE 55 HB -0.20 0.16 0.11 -0.04 1.89 1.92 1ijpA5 ILE 55 HG12 -0.09 -0.04 -0.11 -0.04 1.49 1.22 1ijpA5 ILE 55 HG13 -0.11 0.25 0.01 -0.04 1.21 1.31 1ijpA5 ILE 55 HG23 -0.11 -0.03 -0.05 -0.04 0.93 0.70 1ijpA5 ILE 55 HD13 -0.65 -0.02 0.02 -0.04 0.88 0.19 1ijpA5 VAL 56 H -0.11 0.40 -0.22 -0.55 8.24 7.76 1ijpA5 VAL 56 HA -0.11 0.02 0.41 -0.75 4.13 3.69 1ijpA5 VAL 56 HB -0.27 0.09 0.19 -0.04 2.12 2.10 1ijpA5 VAL 56 HG13 -0.19 -0.01 -0.06 -0.04 0.97 0.67 1ijpA5 VAL 56 HG23 -0.29 0.05 0.00 -0.04 0.95 0.67 1ijpA5 MET 57 H -0.07 0.52 0.01 -0.55 8.47 8.39 1ijpA5 MET 57 HA -0.04 0.02 0.39 -0.75 4.52 4.14 1ijpA5 MET 57 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 1ijpA5 MET 57 HB3 -0.04 0.01 0.11 -0.04 2.03 2.06 1ijpA5 MET 57 HG2 -0.15 -0.03 0.01 -0.04 2.63 2.42 1ijpA5 MET 57 HG3 -0.07 0.13 0.15 -0.04 2.56 2.73 1ijpA5 MET 57 HE3 0.06 0.02 0.02 -0.04 2.10 2.16 1ijpA5 GLY 58 H -0.00 0.37 -0.38 -0.55 8.43 7.87 1ijpA5 GLY 58 HA2 0.01 0.01 0.58 -0.51 4.01 4.10 1ijpA5 GLY 58 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 1ijpA5 LEU 59 H -0.02 0.67 0.12 -0.55 8.37 8.58 1ijpA5 LEU 59 HA -0.02 -0.07 0.43 -0.75 4.35 3.94 1ijpA5 LEU 59 HB2 -0.04 0.02 0.20 -0.04 1.64 1.78 1ijpA5 LEU 59 HB3 -0.05 0.14 0.14 -0.04 1.64 1.83 1ijpA5 LEU 59 HG -0.03 -0.04 0.09 -0.04 1.64 1.62 1ijpA5 LEU 59 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.93 1ijpA5 LEU 59 HD23 -0.05 0.00 0.01 -0.04 0.89 0.82 1ijpA5 VAL 60 H -0.03 0.19 -0.89 -0.55 8.24 6.96 1ijpA5 VAL 60 HA -0.03 -0.01 0.83 -0.75 4.13 4.17 1ijpA5 VAL 60 HB -0.03 0.12 0.14 -0.04 2.12 2.30 1ijpA5 VAL 60 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.84 1ijpA5 VAL 60 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1ijpA5 ASP 61 H -0.02 0.54 0.14 -0.55 8.40 8.51 1ijpA5 ASP 61 HA -0.01 -0.01 0.67 -0.75 4.63 4.52 1ijpA5 ASP 61 HB2 -0.01 0.08 0.26 -0.04 2.71 3.00 1ijpA5 ASP 61 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.64 1ijpA5 ALA 62 H -0.01 0.31 -0.05 -0.55 8.40 8.09 1ijpA5 ALA 62 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1ijpA5 ALA 62 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1ijpA5 ILE 63 H -0.02 0.48 -0.04 -0.55 8.25 8.13 1ijpA5 ILE 63 HA -0.01 0.02 0.30 -0.75 4.18 3.73 1ijpA5 ILE 63 HB -0.02 0.03 0.22 -0.04 1.89 2.09 1ijpA5 ILE 63 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.44 1ijpA5 ILE 63 HG13 -0.02 0.05 0.13 -0.04 1.21 1.34 1ijpA5 ILE 63 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1ijpA5 ILE 63 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.84 1ijpA5 ALA 64 H -0.01 0.46 0.03 -0.55 8.40 8.32 1ijpA5 ALA 64 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1ijpA5 ALA 64 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1ijpA5 MET 65 H -0.01 0.36 0.00 -0.55 8.47 8.27 1ijpA5 MET 65 HA -0.01 -0.03 0.44 -0.75 4.52 4.16 1ijpA5 MET 65 HB2 -0.02 0.19 0.18 -0.04 2.15 2.46 1ijpA5 MET 65 HB3 -0.02 0.14 0.06 -0.04 2.03 2.17 1ijpA5 MET 65 HG2 -0.01 0.00 0.19 -0.04 2.63 2.77 1ijpA5 MET 65 HG3 -0.02 -0.04 0.11 -0.04 2.56 2.57 1ijpA5 MET 65 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 1ijpA5 ILE 66 H -0.01 0.43 -0.13 -0.55 8.25 7.98 1ijpA5 ILE 66 HA -0.02 0.03 0.70 -0.75 4.18 4.13 1ijpA5 ILE 66 HB -0.02 0.11 0.23 -0.04 1.89 2.17 1ijpA5 ILE 66 HG12 -0.02 0.15 0.14 -0.04 1.49 1.71 1ijpA5 ILE 66 HG13 -0.01 -0.04 0.05 -0.04 1.21 1.16 1ijpA5 ILE 66 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.92 1ijpA5 ILE 66 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.82 1ijpA5 ALA 67 H -0.00 0.49 0.00 -0.55 8.40 8.34 1ijpA5 ALA 67 HA 0.01 0.01 0.48 -0.75 4.34 4.08 1ijpA5 ALA 67 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1ijpA5 VAL 68 H 0.00 0.48 -0.07 -0.55 8.24 8.10 1ijpA5 VAL 68 HA 0.01 0.04 0.57 -0.75 4.13 4.00 1ijpA5 VAL 68 HB -0.00 0.10 0.16 -0.04 2.12 2.33 1ijpA5 VAL 68 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1ijpA5 VAL 68 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 1ijpA5 GLY 69 H -0.00 0.44 -0.10 -0.55 8.43 8.22 1ijpA5 GLY 69 HA2 0.01 -0.10 0.41 -0.51 4.01 3.82 1ijpA5 GLY 69 HA3 -0.03 0.23 0.33 -0.51 4.01 4.03 1ijpA5 LEU 70 H 0.01 0.56 -0.04 -0.55 8.37 8.36 1ijpA5 LEU 70 HA 0.13 0.00 0.56 -0.75 4.35 4.29 1ijpA5 LEU 70 HB2 0.02 0.05 0.16 -0.04 1.64 1.84 1ijpA5 LEU 70 HB3 0.04 0.07 0.14 -0.04 1.64 1.84 1ijpA5 LEU 70 HG 0.09 -0.02 -0.09 -0.04 1.64 1.58 1ijpA5 LEU 70 HD13 0.14 -0.01 0.03 -0.04 0.93 1.04 1ijpA5 LEU 70 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 1ijpA5 GLY 71 H 0.05 0.36 -0.19 -0.55 8.43 8.10 1ijpA5 GLY 71 HA2 0.06 -0.01 0.48 -0.51 4.01 4.03 1ijpA5 GLY 71 HA3 0.05 0.15 0.32 -0.51 4.01 4.01 1ijpA5 LEU 72 H 0.08 0.49 -0.12 -0.55 8.37 8.27 1ijpA5 LEU 72 HA 0.11 0.05 0.45 -0.75 4.35 4.21 1ijpA5 LEU 72 HB2 0.06 0.10 0.11 -0.04 1.64 1.88 1ijpA5 LEU 72 HB3 0.09 0.01 0.13 -0.04 1.64 1.83 1ijpA5 LEU 72 HG 0.15 -0.06 -0.05 -0.04 1.64 1.64 1ijpA5 LEU 72 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1ijpA5 LEU 72 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 1ijpA5 TYR 73 H 0.21 0.57 0.06 -0.55 8.29 8.58 1ijpA5 TYR 73 HA 0.29 -0.04 0.53 -0.75 4.56 4.59 1ijpA5 TYR 73 HB2 -0.04 0.02 0.18 -0.04 3.06 3.19 1ijpA5 TYR 73 HB3 0.04 0.13 0.19 -0.04 2.98 3.30 1ijpA5 TYR 73 HD2 -0.10 0.01 0.02 -0.04 7.15 7.04 1ijpA5 TYR 73 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1ijpA5 VAL 74 H 0.18 0.37 -0.41 -0.55 8.24 7.84 1ijpA5 VAL 74 HA -0.08 -0.02 0.58 -0.75 4.13 3.86 1ijpA5 VAL 74 HB 0.07 0.17 0.13 -0.04 2.12 2.44 1ijpA5 VAL 74 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1ijpA5 VAL 74 HG23 0.10 -0.01 0.01 -0.04 0.95 1.01 1ijpA5 MET 75 H 0.09 0.44 -0.01 -0.55 8.47 8.45 1ijpA5 MET 75 HA 0.04 0.01 0.50 -0.75 4.52 4.31 1ijpA5 MET 75 HB2 0.11 0.06 0.22 -0.04 2.15 2.50 1ijpA5 MET 75 HB3 0.08 -0.04 0.01 -0.04 2.03 2.05 1ijpA5 MET 75 HG2 0.04 -0.05 0.05 -0.04 2.63 2.64 1ijpA5 MET 75 HG3 0.05 0.10 0.10 -0.04 2.56 2.78 1ijpA5 MET 75 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.07 1ijpA5 PHE 76 H 0.22 0.47 -0.10 -0.55 8.34 8.37 1ijpA5 PHE 76 HA -0.08 0.11 0.53 -0.75 4.62 4.43 1ijpA5 PHE 76 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1ijpA5 PHE 76 HB3 -0.12 -0.01 0.13 -0.04 3.06 3.02 1ijpA5 PHE 76 HD2 -0.76 0.01 -0.04 -0.04 7.28 6.44 1ijpA5 PHE 76 HE2 -0.19 -0.01 -0.02 -0.04 7.38 7.12 1ijpA5 PHE 76 HZ -0.09 0.01 -0.01 -0.04 7.32 7.18 1ijpA5 ALA 77 H -0.10 0.19 0.04 -0.55 8.40 7.99 1ijpA5 ALA 77 HA -0.46 0.07 0.40 -0.75 4.34 3.60 1ijpA5 ALA 77 HB3 -0.22 0.01 0.09 -0.04 1.41 1.25 1ijpA5 VAL 78 H -0.15 0.19 0.00 -0.55 8.24 7.74 1ijpA5 VAL 78 HA -0.11 0.06 0.55 -0.75 4.13 3.88 1ijpA5 VAL 78 HB -0.08 0.12 0.21 -0.04 2.12 2.33 1ijpA5 VAL 78 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 1ijpA5 VAL 78 HG23 -0.17 -0.01 0.03 -0.04 0.95 0.75 1ijpA5 ALA 79 H -0.06 0.52 -0.08 -0.55 8.40 8.23 1ijpA5 ALA 79 HA -0.05 0.06 0.49 -0.75 4.34 4.09 1ijpA5 ALA 79 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43