============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 14 1.000 71.810 104.077 2.505 -99.200 -91.000 PHE 24 1.000 84.188 104.737 -1.109 -99.200 -91.000 PHE 28 1.000 90.417 99.378 -10.149 -99.200 -91.000 TYR 36 0.840 83.913 95.162 -3.434 -99.200 -91.000 TYR 38 0.840 80.707 104.457 3.557 -99.200 -91.000 TRP 49 1.040 77.505 95.119 0.533 -99.200 -91.000 TRP6 49 1.020 78.737 94.890 -1.471 -99.200 -91.000 PHE 64 1.000 73.849 99.682 1.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf5M1 GLU 16 HA -0.00 -0.08 0.13 -0.75 4.29 3.59 1xf5M1 PRO 17 HA 0.00 0.10 0.55 -0.51 4.44 4.58 1xf5M1 PRO 17 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1xf5M1 PRO 17 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1xf5M1 PRO 17 HG2 -0.00 -0.17 0.09 -0.04 2.03 1.91 1xf5M1 PRO 17 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1xf5M1 PRO 17 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 1xf5M1 PRO 17 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91 1xf5M1 LYS 18 H 0.00 0.05 -0.07 -0.55 8.42 7.85 1xf5M1 LYS 18 HA 0.00 -0.06 0.33 -0.75 4.32 3.84 1xf5M1 LYS 18 HB2 0.01 0.02 -0.28 -0.04 1.87 1.57 1xf5M1 LYS 18 HB3 0.01 0.21 0.06 -0.04 1.79 2.02 1xf5M1 LYS 18 HG2 0.01 -0.07 -0.10 -0.04 1.46 1.26 1xf5M1 LYS 18 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1xf5M1 LYS 18 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1xf5M1 LYS 18 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1xf5M1 LYS 18 HE2 0.02 0.24 -0.15 -0.04 2.99 3.06 1xf5M1 LYS 18 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 1xf5M1 GLU 19 H 0.01 0.15 -0.02 -0.55 8.60 8.19 1xf5M1 GLU 19 HA 0.01 0.22 0.72 -0.75 4.29 4.48 1xf5M1 GLU 19 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1xf5M1 GLU 19 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1xf5M1 GLU 19 HG2 -0.00 0.07 -0.12 -0.04 2.34 2.25 1xf5M1 GLU 19 HG3 -0.00 -0.07 -0.12 -0.04 2.34 2.10 1xf5M1 GLU 20 H 0.02 0.25 -0.42 -0.55 8.60 7.90 1xf5M1 GLU 20 HA 0.02 0.05 0.24 -0.75 4.29 3.85 1xf5M1 GLU 20 HB2 0.02 -0.04 -0.29 -0.04 2.09 1.75 1xf5M1 GLU 20 HB3 0.04 0.24 0.30 -0.04 1.99 2.53 1xf5M1 GLU 20 HG2 0.04 -0.09 -0.03 -0.04 2.34 2.21 1xf5M1 GLU 20 HG3 0.05 -0.17 0.20 -0.04 2.34 2.39 1xf5M1 VAL 21 H 0.07 0.26 0.28 -0.55 8.24 8.30 1xf5M1 VAL 21 HA 0.07 0.03 0.42 -0.75 4.13 3.91 1xf5M1 VAL 21 HB 0.14 -0.01 0.10 -0.04 2.12 2.31 1xf5M1 VAL 21 HG13 0.23 -0.01 -0.22 -0.04 0.97 0.93 1xf5M1 VAL 21 HG23 0.17 0.00 0.00 -0.04 0.95 1.08 1xf5M1 THR 22 H 0.07 0.16 0.19 -0.55 8.28 8.15 1xf5M1 THR 22 HA 0.06 0.31 1.05 -0.75 4.39 5.06 1xf5M1 THR 22 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 1xf5M1 THR 22 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.00 1xf5M1 ILE 23 H 0.10 0.62 0.27 -0.55 8.25 8.70 1xf5M1 ILE 23 HA 0.08 0.29 1.08 -0.75 4.18 4.87 1xf5M1 ILE 23 HB 0.11 -0.10 0.13 -0.04 1.89 1.99 1xf5M1 ILE 23 HG12 0.05 0.20 -0.02 -0.04 1.49 1.68 1xf5M1 ILE 23 HG13 0.06 -0.15 -0.25 -0.04 1.21 0.83 1xf5M1 ILE 23 HG23 0.02 0.01 -0.33 -0.04 0.93 0.60 1xf5M1 ILE 23 HD13 -0.17 -0.03 -0.25 -0.04 0.88 0.39 1xf5M1 LYS 24 H 0.06 0.47 0.34 -0.55 8.42 8.73 1xf5M1 LYS 24 HA 0.06 0.16 0.80 -0.75 4.32 4.59 1xf5M1 LYS 24 HB2 0.04 -0.03 0.22 -0.04 1.87 2.06 1xf5M1 LYS 24 HB3 0.03 -0.01 0.05 -0.04 1.79 1.83 1xf5M1 LYS 24 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1xf5M1 LYS 24 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.36 1xf5M1 LYS 24 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1xf5M1 LYS 24 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1xf5M1 LYS 24 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1xf5M1 LYS 24 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 1xf5M1 VAL 25 H 0.08 0.59 0.35 -0.55 8.24 8.71 1xf5M1 VAL 25 HA 0.05 0.27 1.26 -0.75 4.13 4.96 1xf5M1 VAL 25 HB 0.25 -0.08 -0.02 -0.04 2.12 2.23 1xf5M1 VAL 25 HG13 0.09 -0.00 -0.28 -0.04 0.97 0.74 1xf5M1 VAL 25 HG23 0.11 0.02 -0.32 -0.04 0.95 0.72 1xf5M1 ASN 26 H 0.02 0.82 0.48 -0.55 8.53 9.31 1xf5M1 ASN 26 HA 0.03 0.16 0.99 -0.75 4.76 5.18 1xf5M1 ASN 26 HB2 0.01 -0.02 0.27 -0.04 2.88 3.10 1xf5M1 ASN 26 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 1xf5M1 ASN 26 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1xf5M1 ASN 26 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1xf5M1 LEU 27 H 0.02 0.84 0.36 -0.55 8.37 9.05 1xf5M1 LEU 27 HA -0.02 0.17 0.84 -0.75 4.35 4.59 1xf5M1 LEU 27 HB2 -0.01 -0.08 0.28 -0.04 1.64 1.79 1xf5M1 LEU 27 HB3 -0.30 0.00 0.01 -0.04 1.64 1.31 1xf5M1 LEU 27 HG 0.11 -0.01 -0.22 -0.04 1.64 1.48 1xf5M1 LEU 27 HD13 0.29 -0.02 -0.19 -0.04 0.93 0.97 1xf5M1 LEU 27 HD23 0.20 0.01 -0.16 -0.04 0.89 0.89 1xf5M1 ILE 28 H -0.06 0.90 0.28 -0.55 8.25 8.82 1xf5M1 ILE 28 HA -0.03 0.15 0.80 -0.75 4.18 4.35 1xf5M1 ILE 28 HB -0.00 -0.05 0.21 -0.04 1.89 2.00 1xf5M1 ILE 28 HG12 0.01 -0.01 -0.12 -0.04 1.49 1.33 1xf5M1 ILE 28 HG13 -0.02 0.00 -0.23 -0.04 1.21 0.92 1xf5M1 ILE 28 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1xf5M1 ILE 28 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1xf5M1 PHE 29 H 0.08 0.61 0.25 -0.55 8.34 8.73 1xf5M1 PHE 29 HA 0.20 0.08 0.70 -0.75 4.62 4.84 1xf5M1 PHE 29 HB2 -0.00 -0.04 0.08 -0.04 3.15 3.14 1xf5M1 PHE 29 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 1xf5M1 PHE 29 HD2 -0.25 0.07 -0.12 -0.04 7.28 6.94 1xf5M1 PHE 29 HE2 -0.48 -0.02 -0.10 -0.04 7.38 6.74 1xf5M1 PHE 29 HZ -0.20 -0.02 -0.08 -0.04 7.32 6.98 1xf5M1 ALA 30 H 0.25 0.20 0.12 -0.55 8.40 8.43 1xf5M1 ALA 30 HA 0.11 0.09 0.40 -0.75 4.34 4.18 1xf5M1 ALA 30 HB3 0.11 0.05 0.01 -0.04 1.41 1.53 1xf5M1 ASP 31 H 0.11 0.07 -0.13 -0.55 8.40 7.91 1xf5M1 ASP 31 HA 0.05 0.10 0.33 -0.75 4.63 4.35 1xf5M1 ASP 31 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1xf5M1 ASP 31 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 1xf5M1 GLY 32 H 0.11 0.54 -0.73 -0.55 8.43 7.80 1xf5M1 GLY 32 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 1xf5M1 GLY 32 HA3 0.05 0.14 0.84 -0.51 4.01 4.53 1xf5M1 LYS 33 H 0.11 -0.01 -0.27 -0.55 8.42 7.69 1xf5M1 LYS 33 HA 0.08 0.08 0.50 -0.75 4.32 4.23 1xf5M1 LYS 33 HB2 0.11 -0.06 0.02 -0.04 1.87 1.90 1xf5M1 LYS 33 HB3 0.08 0.03 -0.00 -0.04 1.79 1.85 1xf5M1 LYS 33 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1xf5M1 LYS 33 HG3 0.01 0.00 -0.08 -0.04 1.46 1.35 1xf5M1 LYS 33 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.42 1xf5M1 LYS 33 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.54 1xf5M1 LYS 33 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.85 1xf5M1 LYS 33 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1xf5M1 ILE 34 H 0.11 0.20 0.23 -0.55 8.25 8.24 1xf5M1 ILE 34 HA 0.13 0.38 1.07 -0.75 4.18 5.00 1xf5M1 ILE 34 HB 0.06 -0.05 0.09 -0.04 1.89 1.95 1xf5M1 ILE 34 HG12 0.07 0.14 -0.30 -0.04 1.49 1.36 1xf5M1 ILE 34 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.10 1xf5M1 ILE 34 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.71 1xf5M1 ILE 34 HD13 0.05 0.03 -0.02 -0.04 0.88 0.89 1xf5M1 GLN 35 H 0.11 0.55 0.34 -0.55 8.47 8.93 1xf5M1 GLN 35 HA 0.09 0.16 0.94 -0.75 4.36 4.80 1xf5M1 GLN 35 HB2 0.25 -0.02 0.07 -0.04 2.15 2.40 1xf5M1 GLN 35 HB3 0.13 0.06 0.07 -0.04 2.02 2.24 1xf5M1 GLN 35 HG2 0.12 0.07 -0.06 -0.04 2.40 2.49 1xf5M1 GLN 35 HG3 0.33 -0.05 -0.29 -0.04 2.39 2.33 1xf5M1 GLN 35 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xf5M1 GLN 35 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1xf5M1 THR 36 H 0.05 0.19 0.23 -0.55 8.28 8.20 1xf5M1 THR 36 HA 0.04 0.31 1.20 -0.75 4.39 5.19 1xf5M1 THR 36 HB 0.02 0.04 0.11 -0.04 4.32 4.45 1xf5M1 THR 36 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.11 1xf5M1 ALA 37 H 0.03 0.59 0.43 -0.55 8.40 8.91 1xf5M1 ALA 37 HA -0.10 0.17 0.82 -0.75 4.34 4.47 1xf5M1 ALA 37 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.19 1xf5M1 GLU 38 H -0.39 0.28 0.19 -0.55 8.60 8.14 1xf5M1 GLU 38 HA 0.01 0.34 0.85 -0.75 4.29 4.73 1xf5M1 GLU 38 HB2 -0.11 -0.04 -0.04 -0.04 2.09 1.87 1xf5M1 GLU 38 HB3 -0.07 -0.01 -0.10 -0.04 1.99 1.77 1xf5M1 GLU 38 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 1xf5M1 GLU 38 HG3 -0.02 0.15 -0.24 -0.04 2.34 2.19 1xf5M1 PHE 39 H 0.20 0.45 0.27 -0.55 8.34 8.70 1xf5M1 PHE 39 HA -0.07 0.17 0.96 -0.75 4.62 4.93 1xf5M1 PHE 39 HB2 -0.06 -0.03 0.10 -0.04 3.15 3.12 1xf5M1 PHE 39 HB3 -0.06 -0.01 0.04 -0.04 3.06 2.98 1xf5M1 PHE 39 HD2 -0.08 0.03 -0.12 -0.04 7.28 7.08 1xf5M1 PHE 39 HE2 -0.13 0.03 -0.16 -0.04 7.38 7.08 1xf5M1 PHE 39 HZ -0.27 0.02 -0.08 -0.04 7.32 6.95 1xf5M1 LYS 40 H 0.03 0.22 0.19 -0.55 8.42 8.31 1xf5M1 LYS 40 HA 0.05 0.50 1.11 -0.75 4.32 5.23 1xf5M1 LYS 40 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.89 1xf5M1 LYS 40 HB3 0.02 0.19 0.07 -0.04 1.79 2.03 1xf5M1 LYS 40 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 1xf5M1 LYS 40 HG3 -0.01 -0.08 -0.30 -0.04 1.46 1.03 1xf5M1 LYS 40 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 1xf5M1 LYS 40 HD3 -0.00 -0.12 -0.01 -0.04 1.68 1.51 1xf5M1 LYS 40 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1xf5M1 LYS 40 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 1xf5M1 GLY 41 H 0.05 0.65 0.32 -0.55 8.43 8.90 1xf5M1 GLY 41 HA2 0.03 0.17 0.37 -0.51 4.01 4.06 1xf5M1 GLY 41 HA3 0.03 -0.08 0.55 -0.51 4.01 4.00 1xf5M1 THR 42 H 0.03 0.19 0.18 -0.55 8.28 8.13 1xf5M1 THR 42 HA 0.06 0.20 0.49 -0.75 4.39 4.39 1xf5M1 THR 42 HB 0.05 0.11 0.22 -0.04 4.32 4.66 1xf5M1 THR 42 HG23 0.02 0.05 0.09 -0.04 1.22 1.34 1xf5M1 PHE 43 H 0.06 -0.01 -0.71 -0.55 8.34 7.13 1xf5M1 PHE 43 HA -0.00 0.12 0.25 -0.75 4.62 4.23 1xf5M1 PHE 43 HB2 -0.00 0.02 0.02 -0.04 3.15 3.14 1xf5M1 PHE 43 HB3 -0.01 0.32 0.72 -0.04 3.06 4.05 1xf5M1 PHE 43 HD2 -0.01 -0.04 -0.08 -0.04 7.28 7.11 1xf5M1 PHE 43 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.27 1xf5M1 PHE 43 HZ -0.00 0.09 -0.01 -0.04 7.32 7.36 1xf5M1 GLU 44 H 0.18 0.47 -0.42 -0.55 8.60 8.27 1xf5M1 GLU 44 HA -0.20 0.15 0.43 -0.75 4.29 3.92 1xf5M1 GLU 44 HB2 0.04 -0.02 -0.00 -0.04 2.09 2.07 1xf5M1 GLU 44 HB3 0.00 0.06 0.06 -0.04 1.99 2.06 1xf5M1 GLU 44 HG2 0.16 0.05 0.03 -0.04 2.34 2.54 1xf5M1 GLU 44 HG3 0.44 -0.03 0.04 -0.04 2.34 2.75 1xf5M1 GLU 45 H -0.04 -0.12 -0.45 -0.55 8.60 7.45 1xf5M1 GLU 45 HA -0.06 0.23 0.56 -0.75 4.29 4.27 1xf5M1 GLU 45 HB2 -0.01 0.13 0.05 -0.04 2.09 2.22 1xf5M1 GLU 45 HB3 -0.00 -0.39 0.16 -0.04 1.99 1.71 1xf5M1 GLU 45 HG2 0.00 0.08 -0.38 -0.04 2.34 2.00 1xf5M1 GLU 45 HG3 -0.00 0.08 -0.03 -0.04 2.34 2.34 1xf5M1 ALA 46 H -0.06 -0.21 -0.22 -0.55 8.40 7.36 1xf5M1 ALA 46 HA 0.01 0.13 0.18 -0.75 4.34 3.91 1xf5M1 ALA 46 HB3 -0.01 0.04 -0.23 -0.04 1.41 1.16 1xf5M1 THR 47 H -0.34 0.54 -0.42 -0.55 8.28 7.51 1xf5M1 THR 47 HA -0.31 0.08 0.33 -0.75 4.39 3.74 1xf5M1 THR 47 HB -0.46 -0.01 0.07 -0.04 4.32 3.87 1xf5M1 THR 47 HG23 -0.47 -0.01 -0.13 -0.04 1.22 0.58 1xf5M1 ALA 48 H -0.26 0.32 -0.26 -0.55 8.40 7.65 1xf5M1 ALA 48 HA -0.32 0.00 0.35 -0.75 4.34 3.62 1xf5M1 ALA 48 HB3 -0.12 0.04 0.12 -0.04 1.41 1.40 1xf5M1 GLU 49 H -0.13 0.51 -0.39 -0.55 8.60 8.04 1xf5M1 GLU 49 HA 0.01 0.01 0.40 -0.75 4.29 3.94 1xf5M1 GLU 49 HB2 0.04 0.09 0.06 -0.04 2.09 2.25 1xf5M1 GLU 49 HB3 0.22 -0.02 0.03 -0.04 1.99 2.17 1xf5M1 GLU 49 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 1xf5M1 GLU 49 HG3 -0.01 0.21 0.00 -0.04 2.34 2.50 1xf5M1 ALA 50 H -0.43 0.49 -0.30 -0.55 8.40 7.62 1xf5M1 ALA 50 HA -1.31 0.03 0.40 -0.75 4.34 2.70 1xf5M1 ALA 50 HB3 -0.57 0.03 0.03 -0.04 1.41 0.86 1xf5M1 TYR 51 H 0.07 0.46 -0.10 -0.55 8.29 8.17 1xf5M1 TYR 51 HA -0.50 0.03 0.38 -0.75 4.56 3.71 1xf5M1 TYR 51 HB2 -0.07 0.10 0.17 -0.04 3.06 3.23 1xf5M1 TYR 51 HB3 0.07 -0.02 -0.04 -0.04 2.98 2.95 1xf5M1 TYR 51 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1xf5M1 TYR 51 HE2 0.02 0.00 -0.07 -0.04 6.85 6.76 1xf5M1 ARG 52 H 0.05 0.75 -0.01 -0.55 8.46 8.70 1xf5M1 ARG 52 HA 0.09 -0.02 0.34 -0.75 4.34 3.99 1xf5M1 ARG 52 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 1xf5M1 ARG 52 HB3 0.09 -0.01 -0.05 -0.04 1.80 1.78 1xf5M1 ARG 52 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.61 1xf5M1 ARG 52 HG3 0.06 -0.03 0.01 -0.04 1.67 1.68 1xf5M1 ARG 52 HD2 0.10 -0.08 -0.02 -0.04 3.22 3.18 1xf5M1 ARG 52 HD3 0.05 0.13 0.08 -0.04 3.22 3.44 1xf5M1 TYR 53 H 0.11 0.54 -0.38 -0.55 8.29 8.02 1xf5M1 TYR 53 HA 0.06 -0.02 0.38 -0.75 4.56 4.22 1xf5M1 TYR 53 HB2 0.24 0.12 0.13 -0.04 3.06 3.51 1xf5M1 TYR 53 HB3 0.06 0.11 0.07 -0.04 2.98 3.19 1xf5M1 TYR 53 HD2 0.16 0.01 -0.07 -0.04 7.15 7.21 1xf5M1 TYR 53 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.82 1xf5M1 ALA 54 H -0.22 0.51 -0.26 -0.55 8.40 7.88 1xf5M1 ALA 54 HA -0.20 -0.01 0.36 -0.75 4.34 3.74 1xf5M1 ALA 54 HB3 -1.63 0.02 0.09 -0.04 1.41 -0.15 1xf5M1 ASP 55 H -0.09 0.64 -0.01 -0.55 8.40 8.39 1xf5M1 ASP 55 HA 0.35 -0.04 0.32 -0.75 4.63 4.51 1xf5M1 ASP 55 HB2 0.12 0.14 0.10 -0.04 2.71 3.03 1xf5M1 ASP 55 HB3 0.16 -0.05 -0.01 -0.04 2.70 2.76 1xf5M1 LEU 56 H -0.00 0.54 -0.31 -0.55 8.37 8.05 1xf5M1 LEU 56 HA 0.02 -0.03 0.36 -0.75 4.35 3.95 1xf5M1 LEU 56 HB2 -0.00 0.12 0.15 -0.04 1.64 1.87 1xf5M1 LEU 56 HB3 -0.17 0.06 0.10 -0.04 1.64 1.59 1xf5M1 LEU 56 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 1xf5M1 LEU 56 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1xf5M1 LEU 56 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1xf5M1 LEU 57 H -0.16 0.61 -0.05 -0.55 8.37 8.22 1xf5M1 LEU 57 HA -0.12 -0.01 0.41 -0.75 4.35 3.87 1xf5M1 LEU 57 HB2 -0.11 0.15 0.12 -0.04 1.64 1.76 1xf5M1 LEU 57 HB3 -0.34 -0.06 -0.05 -0.04 1.64 1.14 1xf5M1 LEU 57 HG -0.20 -0.05 0.00 -0.04 1.64 1.36 1xf5M1 LEU 57 HD13 -0.81 0.04 -0.00 -0.04 0.93 0.12 1xf5M1 LEU 57 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 1xf5M1 ALA 58 H 0.21 0.53 -0.34 -0.55 8.40 8.26 1xf5M1 ALA 58 HA 0.38 0.11 0.28 -0.75 4.34 4.36 1xf5M1 ALA 58 HB3 0.40 -0.01 -0.04 -0.04 1.41 1.73 1xf5M1 LYS 59 H 0.09 0.51 -0.17 -0.55 8.42 8.29 1xf5M1 LYS 59 HA 0.06 -0.05 0.30 -0.75 4.32 3.88 1xf5M1 LYS 59 HB2 0.02 0.02 0.07 -0.04 1.87 1.93 1xf5M1 LYS 59 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 1xf5M1 LYS 59 HG2 0.05 0.36 0.23 -0.04 1.46 2.06 1xf5M1 LYS 59 HG3 0.03 -0.08 0.08 -0.04 1.46 1.45 1xf5M1 LYS 59 HD2 0.04 -0.07 0.03 -0.04 1.69 1.66 1xf5M1 LYS 59 HD3 0.07 -0.06 0.03 -0.04 1.68 1.69 1xf5M1 LYS 59 HE2 0.07 0.16 -0.20 -0.04 2.99 2.98 1xf5M1 LYS 59 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.91 1xf5M1 VAL 60 H 0.01 0.25 -0.43 -0.55 8.24 7.52 1xf5M1 VAL 60 HA 0.01 0.14 0.89 -0.75 4.13 4.41 1xf5M1 VAL 60 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 1xf5M1 VAL 60 HG13 -0.05 0.03 0.02 -0.04 0.97 0.93 1xf5M1 VAL 60 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.77 1xf5M1 ASN 61 H 0.05 0.33 0.03 -0.55 8.53 8.39 1xf5M1 ASN 61 HA 0.02 0.23 0.93 -0.75 4.76 5.19 1xf5M1 ASN 61 HB2 -0.14 0.11 -0.09 -0.04 2.88 2.72 1xf5M1 ASN 61 HB3 0.06 -0.15 0.10 -0.04 2.79 2.76 1xf5M1 ASN 61 HD21 -0.25 -0.09 -0.04 -0.04 7.03 6.60 1xf5M1 ASN 61 HD22 -0.17 0.49 0.10 -0.04 7.74 8.13 1xf5M1 GLY 62 H 0.12 0.46 -0.10 -0.55 8.43 8.36 1xf5M1 GLY 62 HA2 0.10 -0.00 0.28 -0.51 4.01 3.89 1xf5M1 GLY 62 HA3 0.15 -0.29 0.58 -0.51 4.01 3.94 1xf5M1 GLU 63 H 0.07 0.03 0.16 -0.55 8.60 8.32 1xf5M1 GLU 63 HA 0.05 0.05 0.39 -0.75 4.29 4.03 1xf5M1 GLU 63 HB2 -0.03 -0.06 0.12 -0.04 2.09 2.08 1xf5M1 GLU 63 HB3 -0.14 0.13 0.04 -0.04 1.99 1.98 1xf5M1 GLU 63 HG2 -0.05 0.03 0.07 -0.04 2.34 2.35 1xf5M1 GLU 63 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 1xf5M1 TRP 64 H -0.32 0.09 0.20 -0.55 7.97 7.40 1xf5M1 TRP 64 HA -0.35 0.38 1.22 -0.75 4.62 5.11 1xf5M1 TRP 64 HB2 -0.80 0.04 0.02 -0.04 3.23 2.45 1xf5M1 TRP 64 HB3 -0.77 0.06 -0.11 -0.04 3.23 2.36 1xf5M1 TRP 64 HD1 -0.03 0.05 -0.16 -0.04 7.22 7.04 1xf5M1 TRP 64 HE1 -0.06 -0.03 -0.09 -0.04 10.20 9.99 1xf5M1 TRP 64 HE3 -0.33 0.11 -0.45 -0.04 7.59 6.87 1xf5M1 TRP 64 HZ2 -0.23 -0.02 -0.05 -0.04 7.44 7.10 1xf5M1 TRP 64 HZ3 -0.40 -0.03 -0.20 -0.04 7.13 6.46 1xf5M1 TRP 64 HH2 -1.00 -0.02 -0.08 -0.04 7.19 6.05 1xf5M1 THR 65 H -0.00 0.66 0.42 -0.55 8.28 8.81 1xf5M1 THR 65 HA -0.25 0.09 0.67 -0.75 4.39 4.15 1xf5M1 THR 65 HB -0.08 -0.02 0.09 -0.04 4.32 4.28 1xf5M1 THR 65 HG23 -0.18 0.00 -0.13 -0.04 1.22 0.88 1xf5M1 ALA 66 H 0.01 0.24 0.22 -0.55 8.40 8.32 1xf5M1 ALA 66 HA 0.01 0.42 0.91 -0.75 4.34 4.93 1xf5M1 ALA 66 HB3 0.08 -0.02 -0.20 -0.04 1.41 1.24 1xf5M1 ASP 67 H 0.00 0.35 0.32 -0.55 8.40 8.53 1xf5M1 ASP 67 HA 0.01 0.18 0.93 -0.75 4.63 5.00 1xf5M1 ASP 67 HB2 0.01 -0.09 0.12 -0.04 2.71 2.71 1xf5M1 ASP 67 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 1xf5M1 LEU 68 H 0.03 0.23 0.17 -0.55 8.37 8.25 1xf5M1 LEU 68 HA 0.04 0.32 1.03 -0.75 4.35 4.99 1xf5M1 LEU 68 HB2 0.06 -0.02 0.09 -0.04 1.64 1.72 1xf5M1 LEU 68 HB3 0.07 0.00 -0.05 -0.04 1.64 1.61 1xf5M1 LEU 68 HG 0.08 0.06 -0.02 -0.04 1.64 1.71 1xf5M1 LEU 68 HD13 0.05 0.05 -0.41 -0.04 0.93 0.58 1xf5M1 LEU 68 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1xf5M1 GLU 69 H 0.04 0.48 0.26 -0.55 8.60 8.84 1xf5M1 GLU 69 HA 0.03 0.27 0.83 -0.75 4.29 4.66 1xf5M1 GLU 69 HB2 0.03 -0.03 -0.02 -0.04 2.09 2.03 1xf5M1 GLU 69 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1xf5M1 GLU 69 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 1xf5M1 GLU 69 HG3 0.02 0.13 -0.47 -0.04 2.34 1.98 1xf5M1 ASP 70 H 0.02 0.22 0.17 -0.55 8.40 8.27 1xf5M1 ASP 70 HA 0.02 0.13 0.38 -0.75 4.63 4.40 1xf5M1 ASP 70 HB2 0.05 -0.22 0.58 -0.04 2.71 3.07 1xf5M1 ASP 70 HB3 0.03 0.08 0.29 -0.04 2.70 3.06 1xf5M1 GLY 71 H 0.04 0.09 0.27 -0.55 8.43 8.29 1xf5M1 GLY 71 HA2 0.02 0.24 0.79 -0.51 4.01 4.56 1xf5M1 GLY 71 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1xf5M1 GLY 72 H 0.08 0.15 0.05 -0.55 8.43 8.16 1xf5M1 GLY 72 HA2 0.10 0.02 0.26 -0.51 4.01 3.87 1xf5M1 GLY 72 HA3 0.19 0.18 0.82 -0.51 4.01 4.69 1xf5M1 ASN 73 H 0.08 -0.03 0.39 -0.55 8.53 8.42 1xf5M1 ASN 73 HA 0.11 0.18 0.79 -0.75 4.76 5.08 1xf5M1 ASN 73 HB2 0.06 -0.15 0.23 -0.04 2.88 2.98 1xf5M1 ASN 73 HB3 0.06 0.06 0.08 -0.04 2.79 2.94 1xf5M1 ASN 73 HD21 0.05 -0.03 0.06 -0.04 7.03 7.07 1xf5M1 ASN 73 HD22 0.05 0.03 0.09 -0.04 7.74 7.87 1xf5M1 CYS 74 H 0.05 0.10 0.17 -0.55 8.50 8.28 1xf5M1 CYS 74 HA 0.04 0.35 0.99 -0.75 4.58 5.21 1xf5M1 CYS 74 HB2 0.03 -0.03 0.03 -0.04 2.97 2.97 1xf5M1 CYS 74 HB3 0.03 -0.12 0.02 -0.04 2.97 2.86 1xf5M1 MET 75 H 0.03 0.48 0.30 -0.55 8.47 8.73 1xf5M1 MET 75 HA 0.01 0.36 0.95 -0.75 4.52 5.09 1xf5M1 MET 75 HB2 0.01 0.03 -0.43 -0.04 2.15 1.71 1xf5M1 MET 75 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.94 1xf5M1 MET 75 HG2 -0.07 -0.04 -0.23 -0.04 2.63 2.25 1xf5M1 MET 75 HG3 -0.00 0.05 -0.09 -0.04 2.56 2.47 1xf5M1 MET 75 HE3 0.08 0.00 -0.12 -0.04 2.10 2.02 1xf5M1 ASN 76 H 0.00 0.54 0.28 -0.55 8.53 8.80 1xf5M1 ASN 76 HA -0.01 0.18 1.11 -0.75 4.76 5.28 1xf5M1 ASN 76 HB2 0.00 -0.08 0.23 -0.04 2.88 2.99 1xf5M1 ASN 76 HB3 -0.01 0.07 0.03 -0.04 2.79 2.85 1xf5M1 ASN 76 HD21 0.01 0.00 -0.09 -0.04 7.03 6.92 1xf5M1 ASN 76 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.64 1xf5M1 ILE 77 H -0.05 0.69 0.30 -0.55 8.25 8.63 1xf5M1 ILE 77 HA -0.09 0.24 1.05 -0.75 4.18 4.62 1xf5M1 ILE 77 HB -0.13 0.01 0.14 -0.04 1.89 1.87 1xf5M1 ILE 77 HG12 -0.30 -0.00 -0.16 -0.04 1.49 0.98 1xf5M1 ILE 77 HG13 -0.13 -0.11 -0.26 -0.04 1.21 0.66 1xf5M1 ILE 77 HG23 -0.65 0.00 -0.15 -0.04 0.93 0.09 1xf5M1 ILE 77 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.38 1xf5M1 LYS 78 H -0.11 0.67 0.40 -0.55 8.42 8.83 1xf5M1 LYS 78 HA -0.03 0.31 1.02 -0.75 4.32 4.87 1xf5M1 LYS 78 HB2 -0.03 -0.08 0.02 -0.04 1.87 1.73 1xf5M1 LYS 78 HB3 0.00 0.09 0.00 -0.04 1.79 1.84 1xf5M1 LYS 78 HG2 -0.01 0.01 -0.21 -0.04 1.46 1.20 1xf5M1 LYS 78 HG3 -0.03 0.03 -0.19 -0.04 1.46 1.22 1xf5M1 LYS 78 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1xf5M1 LYS 78 HD3 0.00 0.04 -0.08 -0.04 1.68 1.60 1xf5M1 LYS 78 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.83 1xf5M1 LYS 78 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.84 1xf5M1 PHE 79 H 0.24 0.65 0.32 -0.55 8.34 8.99 1xf5M1 PHE 79 HA 0.11 0.24 0.99 -0.75 4.62 5.20 1xf5M1 PHE 79 HB2 0.12 -0.20 0.13 -0.04 3.15 3.16 1xf5M1 PHE 79 HB3 0.14 0.29 -0.07 -0.04 3.06 3.37 1xf5M1 PHE 79 HD2 -0.12 0.21 -0.33 -0.04 7.28 7.00 1xf5M1 PHE 79 HE2 -0.21 0.03 -0.17 -0.04 7.38 6.99 1xf5M1 PHE 79 HZ -0.22 -0.03 -0.10 -0.04 7.32 6.93 1xf5M1 ALA 80 H 0.16 0.72 0.15 -0.55 8.40 8.87 1xf5M1 ALA 80 HA 0.07 0.06 0.42 -0.75 4.34 4.13 1xf5M1 ALA 80 HB3 0.05 -0.07 0.12 -0.04 1.41 1.47 1xf5M1 GLY 81 H 0.13 0.06 0.06 -0.55 8.43 8.14 1xf5M1 GLY 81 HA2 0.10 -0.02 0.30 -0.51 4.01 3.88 1xf5M1 GLY 81 HA3 0.06 0.15 0.63 -0.51 4.01 4.34 1xf5M1 LYS 82 H 0.05 -0.00 -0.03 -0.55 8.42 7.88 1xf5M1 LYS 82 HA 0.04 0.01 0.18 -0.75 4.32 3.79 1xf5M1 LYS 82 HB2 0.07 -0.16 -0.40 -0.04 1.87 1.33 1xf5M1 LYS 82 HB3 0.04 0.41 0.04 -0.04 1.79 2.24 1xf5M1 LYS 82 HG2 0.03 0.13 -0.04 -0.04 1.46 1.54 1xf5M1 LYS 82 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1xf5M1 LYS 82 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1xf5M1 LYS 82 HD3 0.04 -0.14 0.03 -0.04 1.68 1.57 1xf5M1 LYS 82 HE2 0.03 0.08 0.10 -0.04 2.99 3.15 1xf5M1 LYS 82 HE3 0.03 -0.09 0.04 -0.04 2.99 2.92