============================================================================= 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. PHE 4 1.000 17.161 62.928 54.503 -99.200 -91.000 PHE 16 1.000 8.549 64.961 43.453 -99.200 -91.000 HIS 41 0.900 22.304 61.879 43.088 -99.200 -91.000 TYR 60 0.840 9.578 46.482 43.739 -99.200 -91.000 HIS 64 0.900 2.684 40.938 41.895 -99.200 -91.000 HIS 65 0.900 1.068 45.572 48.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipfB1 ASN 22 HA -0.00 -0.01 0.12 -0.75 4.76 4.11 3ipfB1 ASN 22 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.81 3ipfB1 ASN 22 HB3 -0.01 -0.00 0.14 -0.04 2.79 2.87 3ipfB1 ASN 22 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3ipfB1 ASN 22 HD22 0.00 0.03 0.03 -0.04 7.74 7.75 3ipfB1 ARG 23 H -0.03 0.13 0.07 -0.55 8.46 8.08 3ipfB1 ARG 23 HA -0.11 0.11 0.38 -0.75 4.34 3.97 3ipfB1 GLN 24 H -0.19 0.69 0.45 -0.55 8.47 8.87 3ipfB1 GLN 24 HA -0.05 0.17 0.98 -0.75 4.36 4.71 3ipfB1 GLN 24 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.15 3ipfB1 GLN 24 HB3 -0.02 -0.00 -0.03 -0.04 2.02 1.92 3ipfB1 GLN 24 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 3ipfB1 GLN 24 HG3 -0.03 0.16 -0.20 -0.04 2.39 2.29 3ipfB1 GLN 24 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 3ipfB1 GLN 24 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3ipfB1 PHE 25 H 0.16 0.23 0.20 -0.55 8.34 8.38 3ipfB1 PHE 25 HA -0.00 0.30 1.11 -0.75 4.62 5.27 3ipfB1 PHE 25 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.20 3ipfB1 PHE 25 HB3 -0.01 0.00 0.01 -0.04 3.06 3.02 3ipfB1 PHE 25 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 3ipfB1 PHE 25 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.27 3ipfB1 PHE 25 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 3ipfB1 LEU 26 H 0.07 0.76 0.33 -0.55 8.37 8.99 3ipfB1 LEU 26 HA 0.05 0.16 0.92 -0.75 4.35 4.72 3ipfB1 LEU 26 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 3ipfB1 LEU 26 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3ipfB1 LEU 26 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 3ipfB1 LEU 26 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 3ipfB1 LEU 26 HD23 -0.01 -0.01 -0.45 -0.04 0.89 0.38 3ipfB1 SER 27 H 0.02 0.26 0.19 -0.55 8.46 8.39 3ipfB1 SER 27 HA 0.02 0.30 1.14 -0.75 4.49 5.19 3ipfB1 SER 27 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.88 3ipfB1 SER 27 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 3ipfB1 LEU 28 H -0.00 0.61 0.37 -0.55 8.37 8.80 3ipfB1 LEU 28 HA -0.02 0.11 0.82 -0.75 4.35 4.51 3ipfB1 LEU 28 HB2 -0.04 0.02 -0.22 -0.04 1.64 1.35 3ipfB1 LEU 28 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 3ipfB1 LEU 28 HG -0.06 0.26 -0.13 -0.04 1.64 1.66 3ipfB1 LEU 28 HD13 -0.06 -0.04 0.08 -0.04 0.93 0.87 3ipfB1 LEU 28 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.55 3ipfB1 THR 29 H -0.02 0.14 0.19 -0.55 8.28 8.03 3ipfB1 THR 29 HA -0.00 0.34 1.06 -0.75 4.39 5.03 3ipfB1 THR 29 HB -0.00 0.03 0.16 -0.04 4.32 4.47 3ipfB1 THR 29 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 3ipfB1 GLY 30 H -0.00 0.26 0.25 -0.55 8.43 8.39 3ipfB1 GLY 30 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 3ipfB1 GLY 30 HA3 -0.01 0.02 0.57 -0.51 4.01 4.09 3ipfB1 VAL 31 H -0.01 0.58 -0.11 -0.55 8.24 8.15 3ipfB1 VAL 31 HA -0.02 0.13 0.75 -0.75 4.13 4.24 3ipfB1 VAL 31 HB -0.01 0.01 -0.22 -0.04 2.12 1.86 3ipfB1 VAL 31 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 3ipfB1 VAL 31 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.61 3ipfB1 SER 32 H 0.00 0.52 0.31 -0.55 8.46 8.75 3ipfB1 SER 32 HA 0.00 0.20 0.85 -0.75 4.49 4.78 3ipfB1 SER 32 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 3ipfB1 SER 32 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 3ipfB1 LYS 33 H 0.00 0.30 0.14 -0.55 8.42 8.31 3ipfB1 LYS 33 HA -0.00 0.09 0.52 -0.75 4.32 4.17 3ipfB1 LYS 33 HB2 0.00 0.19 -0.27 -0.04 1.87 1.76 3ipfB1 LYS 33 HB3 0.01 -0.10 -0.12 -0.04 1.79 1.54 3ipfB1 LYS 33 HG2 0.01 0.03 -0.53 -0.04 1.46 0.93 3ipfB1 LYS 33 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3ipfB1 LYS 33 HD2 0.01 -0.07 -0.14 -0.04 1.69 1.45 3ipfB1 LYS 33 HD3 0.01 0.05 -0.07 -0.04 1.68 1.62 3ipfB1 LYS 33 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 3ipfB1 LYS 33 HE3 0.01 0.01 -0.10 -0.04 2.99 2.86 3ipfB1 VAL 34 H -0.00 0.23 0.11 -0.55 8.24 8.03 3ipfB1 VAL 34 HA 0.01 0.14 0.95 -0.75 4.13 4.48 3ipfB1 VAL 34 HB 0.00 0.00 0.14 -0.04 2.12 2.23 3ipfB1 VAL 34 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 3ipfB1 VAL 34 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 3ipfB1 GLN 35 H 0.02 0.53 0.25 -0.55 8.47 8.73 3ipfB1 GLN 35 HA 0.02 0.08 0.50 -0.75 4.36 4.21 3ipfB1 GLN 35 HB2 0.02 -0.07 -0.09 -0.04 2.15 1.97 3ipfB1 GLN 35 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.97 3ipfB1 GLN 35 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 3ipfB1 GLN 35 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 3ipfB1 GLN 35 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 3ipfB1 GLN 35 HE22 0.02 0.00 -0.10 -0.04 7.69 7.56 3ipfB1 SER 36 H 0.05 0.34 0.19 -0.55 8.46 8.50 3ipfB1 SER 36 HA 0.06 0.10 0.31 -0.75 4.49 4.20 3ipfB1 SER 36 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 3ipfB1 SER 36 HB3 0.02 0.14 -0.27 -0.04 3.93 3.77 3ipfB1 PHE 37 H 0.08 0.28 0.17 -0.55 8.34 8.32 3ipfB1 PHE 37 HA -0.01 0.28 0.90 -0.75 4.62 5.05 3ipfB1 PHE 37 HB2 -0.01 0.01 -0.01 -0.04 3.15 3.10 3ipfB1 PHE 37 HB3 -0.01 -0.03 -0.02 -0.04 3.06 2.96 3ipfB1 PHE 37 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 3ipfB1 PHE 37 HE2 -0.01 0.03 -0.39 -0.04 7.38 6.97 3ipfB1 PHE 37 HZ -0.01 0.14 -0.07 -0.04 7.32 7.34 3ipfB1 ASP 38 H -0.49 0.66 0.32 -0.55 8.40 8.34 3ipfB1 ASP 38 HA -0.95 0.15 0.45 -0.75 4.63 3.52 3ipfB1 ASP 38 HB2 -0.26 0.03 0.20 -0.04 2.71 2.63 3ipfB1 ASP 38 HB3 -0.27 0.13 0.08 -0.04 2.70 2.61 3ipfB1 PRO 39 HA -0.01 0.25 0.40 -0.51 4.44 4.56 3ipfB1 PRO 39 HB2 -0.06 0.01 0.10 -0.04 2.28 2.29 3ipfB1 PRO 39 HB3 -0.01 -0.03 0.20 -0.04 2.02 2.14 3ipfB1 PRO 39 HG2 -0.06 0.05 0.11 -0.04 2.03 2.08 3ipfB1 PRO 39 HG3 -0.04 0.15 0.10 -0.04 2.03 2.19 3ipfB1 PRO 39 HD2 -0.18 0.10 0.21 -0.04 3.68 3.76 3ipfB1 PRO 39 HD3 -0.36 0.14 0.23 -0.04 3.65 3.62 3ipfB1 LYS 40 H -0.13 0.01 -0.47 -0.55 8.42 7.28 3ipfB1 LYS 40 HA -0.03 0.39 0.90 -0.75 4.32 4.82 3ipfB1 LYS 40 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.77 3ipfB1 LYS 40 HB3 -0.03 0.02 0.12 -0.04 1.79 1.86 3ipfB1 LYS 40 HG2 -0.03 0.12 0.10 -0.04 1.46 1.60 3ipfB1 LYS 40 HG3 -0.05 -0.13 -0.08 -0.04 1.46 1.16 3ipfB1 LYS 40 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3ipfB1 LYS 40 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 3ipfB1 LYS 40 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 3ipfB1 LYS 40 HE3 -0.02 0.03 0.03 -0.04 2.99 3.00 3ipfB1 GLU 41 H -0.08 0.22 0.00 -0.55 8.60 8.20 3ipfB1 GLU 41 HA 0.01 0.34 0.78 -0.75 4.29 4.66 3ipfB1 GLU 41 HB2 -0.02 0.07 -0.15 -0.04 2.09 1.96 3ipfB1 GLU 41 HB3 -0.03 -0.09 -0.08 -0.04 1.99 1.75 3ipfB1 GLU 41 HG2 0.01 -0.05 -0.43 -0.04 2.34 1.82 3ipfB1 GLU 41 HG3 0.01 0.10 -0.07 -0.04 2.34 2.33 3ipfB1 ILE 42 H 0.05 0.69 0.34 -0.55 8.25 8.78 3ipfB1 ILE 42 HA 0.15 0.25 1.08 -0.75 4.18 4.91 3ipfB1 ILE 42 HB 0.07 -0.04 0.11 -0.04 1.89 1.99 3ipfB1 ILE 42 HG12 0.58 0.00 -0.10 -0.04 1.49 1.93 3ipfB1 ILE 42 HG13 0.20 -0.02 -0.34 -0.04 1.21 1.01 3ipfB1 ILE 42 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 3ipfB1 ILE 42 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.72 3ipfB1 LEU 43 H 0.06 0.71 0.32 -0.55 8.37 8.92 3ipfB1 LEU 43 HA 0.03 0.33 1.11 -0.75 4.35 5.06 3ipfB1 LEU 43 HB2 0.03 -0.07 0.13 -0.04 1.64 1.68 3ipfB1 LEU 43 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3ipfB1 LEU 43 HG 0.02 -0.02 -0.30 -0.04 1.64 1.30 3ipfB1 LEU 43 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 3ipfB1 LEU 43 HD23 0.01 0.02 -0.07 -0.04 0.89 0.82 3ipfB1 LEU 44 H 0.02 0.71 0.37 -0.55 8.37 8.92 3ipfB1 LEU 44 HA 0.01 0.15 1.21 -0.75 4.35 4.97 3ipfB1 LEU 44 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.60 3ipfB1 LEU 44 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.63 3ipfB1 LEU 44 HG -0.00 -0.01 -0.27 -0.04 1.64 1.32 3ipfB1 LEU 44 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.72 3ipfB1 LEU 44 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 3ipfB1 GLU 45 H 0.01 0.75 0.38 -0.55 8.60 9.19 3ipfB1 GLU 45 HA 0.05 0.13 0.85 -0.75 4.29 4.57 3ipfB1 GLU 45 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 3ipfB1 GLU 45 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 3ipfB1 GLU 45 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 3ipfB1 GLU 45 HG3 0.02 -0.07 -0.14 -0.04 2.34 2.11 3ipfB1 THR 46 H 0.10 0.75 0.38 -0.55 8.28 8.96 3ipfB1 THR 46 HA 0.02 0.14 0.80 -0.75 4.39 4.60 3ipfB1 THR 46 HB -0.06 0.02 -0.17 -0.04 4.32 4.07 3ipfB1 THR 46 HG23 -0.13 -0.03 -0.10 -0.04 1.22 0.93 3ipfB1 ILE 47 H 0.07 0.22 0.20 -0.55 8.25 8.19 3ipfB1 ILE 47 HA 0.06 0.11 0.39 -0.75 4.18 3.98 3ipfB1 ILE 47 HB 0.13 -0.05 0.14 -0.04 1.89 2.07 3ipfB1 ILE 47 HG12 0.04 0.03 0.12 -0.04 1.49 1.64 3ipfB1 ILE 47 HG13 0.04 0.04 0.23 -0.04 1.21 1.48 3ipfB1 ILE 47 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 3ipfB1 ILE 47 HD13 0.04 -0.00 0.06 -0.04 0.88 0.93 3ipfB1 GLN 48 H 0.32 0.07 -0.06 -0.55 8.47 8.25 3ipfB1 GLN 48 HA 0.04 0.23 0.76 -0.75 4.36 4.63 3ipfB1 GLN 48 HB2 -0.30 -0.04 -0.04 -0.04 2.15 1.73 3ipfB1 GLN 48 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 3ipfB1 GLN 48 HG2 0.17 -0.12 -0.01 -0.04 2.40 2.39 3ipfB1 GLN 48 HG3 0.05 0.04 -0.02 -0.04 2.39 2.42 3ipfB1 GLN 48 HE21 0.04 0.03 -0.04 -0.04 6.97 6.96 3ipfB1 GLN 48 HE22 0.07 -0.04 -0.06 -0.04 7.69 7.62 3ipfB1 GLY 49 H 0.16 0.29 -0.35 -0.55 8.43 7.98 3ipfB1 GLY 49 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 3ipfB1 GLY 49 HA3 -0.02 0.10 0.89 -0.51 4.01 4.46 3ipfB1 VAL 50 H 0.03 0.07 0.19 -0.55 8.24 7.99 3ipfB1 VAL 50 HA 0.11 0.36 1.08 -0.75 4.13 4.93 3ipfB1 VAL 50 HB 0.03 -0.11 0.11 -0.04 2.12 2.11 3ipfB1 VAL 50 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 3ipfB1 VAL 50 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 3ipfB1 LEU 51 H 0.07 0.80 0.42 -0.55 8.37 9.12 3ipfB1 LEU 51 HA 0.20 0.26 1.05 -0.75 4.35 5.10 3ipfB1 LEU 51 HB2 -0.30 -0.02 -0.00 -0.04 1.64 1.27 3ipfB1 LEU 51 HB3 -0.09 -0.00 0.15 -0.04 1.64 1.65 3ipfB1 LEU 51 HG -0.03 -0.03 -0.41 -0.04 1.64 1.12 3ipfB1 LEU 51 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.75 3ipfB1 LEU 51 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 3ipfB1 SER 52 H 0.03 0.72 0.37 -0.55 8.46 9.03 3ipfB1 SER 52 HA 0.01 0.28 1.12 -0.75 4.49 5.15 3ipfB1 SER 52 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 3ipfB1 SER 52 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.00 3ipfB1 ILE 53 H 0.01 0.67 0.33 -0.55 8.25 8.72 3ipfB1 ILE 53 HA -0.00 0.29 1.05 -0.75 4.18 4.77 3ipfB1 ILE 53 HB 0.02 -0.08 0.17 -0.04 1.89 1.96 3ipfB1 ILE 53 HG12 -0.01 0.04 -0.08 -0.04 1.49 1.40 3ipfB1 ILE 53 HG13 -0.01 -0.08 -0.40 -0.04 1.21 0.68 3ipfB1 ILE 53 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 3ipfB1 ILE 53 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 3ipfB1 LYS 54 H -0.00 0.59 0.30 -0.55 8.42 8.74 3ipfB1 LYS 54 HA 0.00 0.31 1.15 -0.75 4.32 5.03 3ipfB1 LYS 54 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 3ipfB1 LYS 54 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 3ipfB1 LYS 54 HG2 -0.01 0.07 -0.00 -0.04 1.46 1.48 3ipfB1 LYS 54 HG3 -0.01 -0.12 -0.36 -0.04 1.46 0.94 3ipfB1 LYS 54 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.50 3ipfB1 LYS 54 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 3ipfB1 LYS 54 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 3ipfB1 LYS 54 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 3ipfB1 GLY 55 H -0.01 0.74 0.35 -0.55 8.43 8.96 3ipfB1 GLY 55 HA2 -0.01 -0.05 0.45 -0.51 4.01 3.89 3ipfB1 GLY 55 HA3 -0.01 0.29 0.73 -0.51 4.01 4.51 3ipfB1 GLU 56 H -0.01 0.62 0.39 -0.55 8.60 9.05 3ipfB1 GLU 56 HA -0.01 0.18 0.83 -0.75 4.29 4.53 3ipfB1 GLU 56 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 3ipfB1 GLU 56 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.89 3ipfB1 GLU 56 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 3ipfB1 GLU 56 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 3ipfB1 LYS 57 H -0.01 0.10 0.19 -0.55 8.42 8.15 3ipfB1 LYS 57 HA 0.01 0.01 0.39 -0.75 4.32 3.99 3ipfB1 LYS 57 HB2 -0.01 0.05 -0.19 -0.04 1.87 1.68 3ipfB1 LYS 57 HB3 -0.01 0.01 0.26 -0.04 1.79 2.00 3ipfB1 LYS 57 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 3ipfB1 LYS 57 HG3 -0.00 -0.00 0.09 -0.04 1.46 1.51 3ipfB1 LYS 57 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 3ipfB1 LYS 57 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 3ipfB1 LYS 57 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ipfB1 LYS 57 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 3ipfB1 LEU 58 H 0.04 0.45 -0.18 -0.55 8.37 8.13 3ipfB1 LEU 58 HA 0.03 0.28 0.69 -0.75 4.35 4.60 3ipfB1 LEU 58 HB2 0.15 -0.05 -0.19 -0.04 1.64 1.51 3ipfB1 LEU 58 HB3 0.15 -0.05 -0.13 -0.04 1.64 1.57 3ipfB1 LEU 58 HG 0.02 0.06 -0.34 -0.04 1.64 1.34 3ipfB1 LEU 58 HD13 0.04 -0.06 -0.53 -0.04 0.93 0.34 3ipfB1 LEU 58 HD23 0.00 -0.02 -0.36 -0.04 0.89 0.47 3ipfB1 GLY 59 H 0.04 0.47 0.35 -0.55 8.43 8.74 3ipfB1 GLY 59 HA2 0.08 0.06 0.53 -0.51 4.01 4.16 3ipfB1 GLY 59 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 3ipfB1 ILE 60 H -0.62 0.18 0.09 -0.55 8.25 7.35 3ipfB1 ILE 60 HA -0.20 0.14 0.88 -0.75 4.18 4.24 3ipfB1 ILE 60 HB -0.36 0.01 0.11 -0.04 1.89 1.61 3ipfB1 ILE 60 HG12 -0.36 0.02 -0.05 -0.04 1.49 1.07 3ipfB1 ILE 60 HG13 -1.28 -0.07 -0.06 -0.04 1.21 -0.24 3ipfB1 ILE 60 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.60 3ipfB1 ILE 60 HD13 -0.34 0.00 -0.05 -0.04 0.88 0.45 3ipfB1 LYS 61 H -0.02 0.62 0.38 -0.55 8.42 8.84 3ipfB1 LYS 61 HA 0.01 0.12 0.59 -0.75 4.32 4.29 3ipfB1 LYS 61 HB2 0.10 -0.02 -0.11 -0.04 1.87 1.80 3ipfB1 LYS 61 HB3 0.09 -0.01 -0.12 -0.04 1.79 1.71 3ipfB1 LYS 61 HG2 0.07 -0.02 -0.16 -0.04 1.46 1.31 3ipfB1 LYS 61 HG3 0.08 0.00 0.01 -0.04 1.46 1.51 3ipfB1 LYS 61 HD2 0.28 0.01 -0.11 -0.04 1.69 1.83 3ipfB1 LYS 61 HD3 0.12 -0.02 -0.13 -0.04 1.68 1.61 3ipfB1 LYS 61 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.82 3ipfB1 LYS 61 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 3ipfB1 HIS 62 H 0.03 0.36 0.22 -0.55 8.41 8.48 3ipfB1 HIS 62 HA -0.03 0.14 0.61 -0.75 4.63 4.60 3ipfB1 HIS 62 HB2 -0.01 0.13 -0.33 -0.04 3.26 3.01 3ipfB1 HIS 62 HB3 -0.02 -0.10 -0.11 -0.04 3.20 2.94 3ipfB1 HIS 62 HD2 -0.02 -0.05 -0.38 -0.04 6.97 6.48 3ipfB1 HIS 62 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 3ipfB1 LEU 63 H -0.64 0.29 0.11 -0.55 8.37 7.57 3ipfB1 LEU 63 HA -0.09 0.29 0.77 -0.75 4.35 4.55 3ipfB1 LEU 63 HB2 -0.11 0.06 -0.11 -0.04 1.64 1.43 3ipfB1 LEU 63 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 3ipfB1 LEU 63 HG -0.08 -0.12 -0.25 -0.04 1.64 1.16 3ipfB1 LEU 63 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 3ipfB1 LEU 63 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 3ipfB1 ASP 64 H -0.04 0.76 0.12 -0.55 8.40 8.69 3ipfB1 ASP 64 HA -0.08 0.16 0.83 -0.75 4.63 4.79 3ipfB1 ASP 64 HB2 0.03 0.10 -0.10 -0.04 2.71 2.70 3ipfB1 ASP 64 HB3 0.07 -0.02 0.18 -0.04 2.70 2.89 3ipfB1 LEU 65 H -0.04 0.25 0.04 -0.55 8.37 8.07 3ipfB1 LEU 65 HA -0.01 0.15 0.43 -0.75 4.35 4.16 3ipfB1 LEU 65 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.66 3ipfB1 LEU 65 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.63 3ipfB1 LEU 65 HG -0.01 0.16 -0.03 -0.04 1.64 1.72 3ipfB1 LEU 65 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 3ipfB1 LEU 65 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 3ipfB1 LYS 66 H -0.01 0.05 -0.19 -0.55 8.42 7.72 3ipfB1 LYS 66 HA -0.00 0.12 0.43 -0.75 4.32 4.12 3ipfB1 LYS 66 HB2 0.00 -0.07 0.06 -0.04 1.87 1.83 3ipfB1 LYS 66 HB3 0.00 0.06 0.00 -0.04 1.79 1.82 3ipfB1 LYS 66 HG2 -0.00 0.06 0.04 -0.04 1.46 1.51 3ipfB1 LYS 66 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.40 3ipfB1 LYS 66 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3ipfB1 LYS 66 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.65 3ipfB1 LYS 66 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3ipfB1 LYS 66 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3ipfB1 ALA 67 H 0.01 0.06 -0.23 -0.55 8.40 7.70 3ipfB1 ALA 67 HA 0.01 0.18 0.65 -0.75 4.34 4.42 3ipfB1 ALA 67 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3ipfB1 GLY 68 H 0.00 0.09 -0.34 -0.55 8.43 7.64 3ipfB1 GLY 68 HA2 -0.00 0.29 0.37 -0.51 4.01 4.15 3ipfB1 GLY 68 HA3 0.00 -0.06 0.46 -0.51 4.01 3.90 3ipfB1 GLN 69 H 0.02 0.38 -0.07 -0.55 8.47 8.25 3ipfB1 GLN 69 HA 0.02 0.31 0.92 -0.75 4.36 4.85 3ipfB1 GLN 69 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.07 3ipfB1 GLN 69 HB3 0.12 -0.09 -0.10 -0.04 2.02 1.91 3ipfB1 GLN 69 HG2 0.02 0.03 -0.10 -0.04 2.40 2.30 3ipfB1 GLN 69 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 3ipfB1 GLN 69 HE21 0.00 -0.03 -0.12 -0.04 6.97 6.79 3ipfB1 GLN 69 HE22 0.00 -0.02 -0.21 -0.04 7.69 7.42 3ipfB1 VAL 70 H 0.02 0.68 0.38 -0.55 8.24 8.76 3ipfB1 VAL 70 HA 0.03 0.23 0.88 -0.75 4.13 4.51 3ipfB1 VAL 70 HB -0.02 -0.03 -0.16 -0.04 2.12 1.87 3ipfB1 VAL 70 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 3ipfB1 VAL 70 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 3ipfB1 GLU 71 H 0.04 0.62 0.34 -0.55 8.60 9.06 3ipfB1 GLU 71 HA 0.04 0.30 1.10 -0.75 4.29 4.97 3ipfB1 GLU 71 HB2 0.11 -0.11 0.08 -0.04 2.09 2.12 3ipfB1 GLU 71 HB3 0.08 0.07 -0.03 -0.04 1.99 2.06 3ipfB1 GLU 71 HG2 0.02 0.05 -0.07 -0.04 2.34 2.29 3ipfB1 GLU 71 HG3 0.06 -0.09 -0.41 -0.04 2.34 1.86 3ipfB1 VAL 72 H 0.04 0.82 0.42 -0.55 8.24 8.97 3ipfB1 VAL 72 HA -0.02 0.18 1.14 -0.75 4.13 4.67 3ipfB1 VAL 72 HB -0.00 0.02 0.07 -0.04 2.12 2.16 3ipfB1 VAL 72 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3ipfB1 VAL 72 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.67 3ipfB1 GLU 73 H -0.04 0.53 0.41 -0.55 8.60 8.96 3ipfB1 GLU 73 HA -0.27 0.38 1.05 -0.75 4.29 4.69 3ipfB1 GLU 73 HB2 -0.59 0.02 0.06 -0.04 2.09 1.54 3ipfB1 GLU 73 HB3 -0.03 -0.04 -0.09 -0.04 1.99 1.79 3ipfB1 GLU 73 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3ipfB1 GLU 73 HG3 -0.06 0.05 -0.11 -0.04 2.34 2.17 3ipfB1 GLY 74 H -0.32 0.43 0.34 -0.55 8.43 8.32 3ipfB1 GLY 74 HA2 -0.11 0.09 0.29 -0.51 4.01 3.77 3ipfB1 GLY 74 HA3 -0.06 0.16 0.74 -0.51 4.01 4.34 3ipfB1 LEU 75 H -0.04 0.60 0.16 -0.55 8.37 8.54 3ipfB1 LEU 75 HA -0.05 0.20 0.74 -0.75 4.35 4.49 3ipfB1 LEU 75 HB2 -0.02 -0.02 0.25 -0.04 1.64 1.81 3ipfB1 LEU 75 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 3ipfB1 LEU 75 HG -0.04 -0.04 -0.08 -0.04 1.64 1.45 3ipfB1 LEU 75 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 3ipfB1 LEU 75 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.60 3ipfB1 ILE 76 H -0.03 0.25 0.11 -0.55 8.25 8.03 3ipfB1 ILE 76 HA -0.01 0.13 0.72 -0.75 4.18 4.26 3ipfB1 ILE 76 HB -0.02 0.02 0.07 -0.04 1.89 1.92 3ipfB1 ILE 76 HG12 -0.02 -0.01 -0.26 -0.04 1.49 1.16 3ipfB1 ILE 76 HG13 -0.04 0.02 -0.32 -0.04 1.21 0.82 3ipfB1 ILE 76 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 3ipfB1 ILE 76 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 3ipfB1 ASP 77 H -0.01 0.65 0.58 -0.55 8.40 9.07 3ipfB1 ASP 77 HA -0.00 0.15 0.83 -0.75 4.63 4.85 3ipfB1 ASP 77 HB2 -0.00 0.02 -0.05 -0.04 2.71 2.64 3ipfB1 ASP 77 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.59 3ipfB1 ALA 78 H -0.00 0.43 0.31 -0.55 8.40 8.59 3ipfB1 ALA 78 HA 0.00 0.16 0.65 -0.75 4.34 4.40 3ipfB1 ALA 78 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 3ipfB1 LEU 79 H -0.01 0.30 0.14 -0.55 8.37 8.26 3ipfB1 LEU 79 HA -0.01 0.31 0.97 -0.75 4.35 4.87 3ipfB1 LEU 79 HB2 0.00 -0.03 0.02 -0.04 1.64 1.60 3ipfB1 LEU 79 HB3 0.01 -0.00 -0.04 -0.04 1.64 1.57 3ipfB1 LEU 79 HG -0.01 -0.01 -0.06 -0.04 1.64 1.52 3ipfB1 LEU 79 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3ipfB1 LEU 79 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 3ipfB1 VAL 80 H -0.03 0.59 0.30 -0.55 8.24 8.55 3ipfB1 VAL 80 HA -0.17 0.22 0.96 -0.75 4.13 4.38 3ipfB1 VAL 80 HB -0.14 -0.05 0.08 -0.04 2.12 1.96 3ipfB1 VAL 80 HG13 -0.84 -0.01 -0.22 -0.04 0.97 -0.14 3ipfB1 VAL 80 HG23 -0.19 0.00 -0.20 -0.04 0.95 0.52 3ipfB1 TYR 81 H -0.01 0.34 0.02 -0.55 8.29 8.09 3ipfB1 TYR 81 HA -0.02 0.02 0.56 -0.75 4.56 4.36 3ipfB1 TYR 81 HB2 -0.02 0.03 -0.15 -0.04 3.06 2.88 3ipfB1 TYR 81 HB3 0.00 0.03 -0.09 -0.04 2.98 2.88 3ipfB1 TYR 81 HD2 0.01 0.07 -0.39 -0.04 7.15 6.81 3ipfB1 TYR 81 HE2 0.02 0.03 -0.28 -0.04 6.85 6.58 3ipfB1 PRO 82 HA -0.29 0.16 0.31 -0.51 4.44 4.11 3ipfB1 PRO 82 HB2 -0.26 -0.06 0.06 -0.04 2.28 1.99 3ipfB1 PRO 82 HB3 -0.29 0.10 -0.03 -0.04 2.02 1.76 3ipfB1 PRO 82 HG2 -0.09 0.10 0.07 -0.04 2.03 2.07 3ipfB1 PRO 82 HG3 -0.80 -0.04 -0.10 -0.04 2.03 1.06 3ipfB1 PRO 82 HD2 0.10 0.06 0.32 -0.04 3.68 4.12 3ipfB1 PRO 82 HD3 -0.22 0.22 0.22 -0.04 3.65 3.82 3ipfB1 LEU 83 H 0.01 0.70 0.29 -0.55 8.37 8.83 3ipfB1 LEU 83 HA -0.03 0.05 0.25 -0.75 4.35 3.87 3ipfB1 LEU 83 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 3ipfB1 LEU 83 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 3ipfB1 LEU 83 HG 0.00 0.01 -0.11 -0.04 1.64 1.50 3ipfB1 LEU 83 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 3ipfB1 LEU 83 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 3ipfB1 GLU 84 H -0.14 0.03 -0.29 -0.55 8.60 7.65 3ipfB1 GLU 84 HA -0.06 0.11 0.38 -0.75 4.29 3.96 3ipfB1 GLU 84 HB2 -0.13 0.04 0.11 -0.04 2.09 2.07 3ipfB1 GLU 84 HB3 -0.14 -0.08 0.09 -0.04 1.99 1.82 3ipfB1 GLU 84 HG2 -0.47 -0.02 0.00 -0.04 2.34 1.82 3ipfB1 GLU 84 HG3 -0.93 0.10 -0.34 -0.04 2.34 1.12 3ipfB1 HIS 85 H -0.06 0.40 -0.36 -0.55 8.41 7.85 3ipfB1 HIS 85 HA -0.01 0.19 0.76 -0.75 4.63 4.81 3ipfB1 HIS 85 HB2 0.02 0.09 0.04 -0.04 3.26 3.37 3ipfB1 HIS 85 HB3 -0.06 -0.00 0.13 -0.04 3.20 3.23 3ipfB1 HIS 85 HD2 -0.02 0.06 -0.07 -0.04 6.97 6.89 3ipfB1 HIS 85 HE1 -0.06 0.02 0.03 -0.04 7.75 7.69 3ipfB1 HIS 86 H 0.18 0.31 -0.40 -0.55 8.41 7.96 3ipfB1 HIS 86 HA 0.03 0.22 0.68 -0.75 4.63 4.81 3ipfB1 HIS 86 HB2 0.02 0.06 0.03 -0.04 3.26 3.33 3ipfB1 HIS 86 HB3 0.02 -0.01 0.02 -0.04 3.20 3.18 3ipfB1 HIS 86 HD2 0.04 0.09 -0.30 -0.04 6.97 6.76 3ipfB1 HIS 86 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74