============================================================================= 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 3 1.000 24.607 4.702 -0.937 -99.200 -91.000 PHE 7 1.000 13.435 3.310 1.799 -99.200 -91.000 TYR 16 0.840 12.332 -6.802 -1.908 -99.200 -91.000 PHE 20 1.000 12.698 -1.335 -4.488 -99.200 -91.000 TYR 33 0.840 3.503 10.299 -7.680 -99.200 -91.000 PHE 60 1.000 12.711 7.316 -0.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9xA1 LEU 7 H 0.02 0.10 0.05 -0.55 8.37 7.99 1x9xA1 LEU 7 HA 0.02 0.02 0.18 -0.75 4.35 3.81 1x9xA1 LEU 7 HB2 0.11 -0.03 0.00 -0.04 1.64 1.68 1x9xA1 LEU 7 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 1x9xA1 LEU 7 HG 0.08 0.01 0.03 -0.04 1.64 1.72 1x9xA1 LEU 7 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 1x9xA1 LEU 7 HD23 0.07 -0.02 0.05 -0.04 0.89 0.96 1x9xA1 PRO 8 HA 0.07 0.03 0.72 -0.51 4.44 4.75 1x9xA1 PRO 8 HB2 0.01 -0.04 0.16 -0.04 2.28 2.37 1x9xA1 PRO 8 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 1x9xA1 PRO 8 HG2 -0.04 0.03 0.15 -0.04 2.03 2.13 1x9xA1 PRO 8 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 1x9xA1 PRO 8 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 1x9xA1 PRO 8 HD3 -0.00 0.11 0.17 -0.04 3.65 3.88 1x9xA1 PHE 9 H 0.21 0.17 0.16 -0.55 8.34 8.33 1x9xA1 PHE 9 HA 0.06 0.15 0.66 -0.75 4.62 4.73 1x9xA1 PHE 9 HB2 0.05 0.11 -0.36 -0.04 3.15 2.91 1x9xA1 PHE 9 HB3 0.08 -0.02 0.12 -0.04 3.06 3.19 1x9xA1 PHE 9 HD2 0.04 -0.09 0.01 -0.04 7.28 7.19 1x9xA1 PHE 9 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 1x9xA1 PHE 9 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1x9xA1 VAL 10 H 0.21 0.30 0.00 -0.55 8.24 8.21 1x9xA1 VAL 10 HA 0.34 0.11 0.34 -0.75 4.13 4.17 1x9xA1 VAL 10 HB 0.20 -0.12 0.01 -0.04 2.12 2.17 1x9xA1 VAL 10 HG13 0.20 0.04 -0.16 -0.04 0.97 1.00 1x9xA1 VAL 10 HG23 0.38 0.03 -0.01 -0.04 0.95 1.30 1x9xA1 GLN 11 H 0.25 0.10 -0.48 -0.55 8.47 7.79 1x9xA1 GLN 11 HA 0.04 0.06 0.30 -0.75 4.36 4.01 1x9xA1 GLN 11 HB2 0.18 0.00 0.03 -0.04 2.15 2.32 1x9xA1 GLN 11 HB3 0.21 0.10 -0.10 -0.04 2.02 2.19 1x9xA1 GLN 11 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 1x9xA1 GLN 11 HG3 0.07 0.01 0.01 -0.04 2.39 2.44 1x9xA1 GLN 11 HE21 0.08 0.00 -0.01 -0.04 6.97 7.00 1x9xA1 GLN 11 HE22 0.07 0.04 -0.02 -0.04 7.69 7.74 1x9xA1 LEU 12 H 0.12 0.44 -0.29 -0.55 8.37 8.10 1x9xA1 LEU 12 HA -0.11 0.10 0.45 -0.75 4.35 4.03 1x9xA1 LEU 12 HB2 -0.47 0.01 0.07 -0.04 1.64 1.21 1x9xA1 LEU 12 HB3 -0.65 0.05 0.15 -0.04 1.64 1.14 1x9xA1 LEU 12 HG -0.02 -0.02 -0.15 -0.04 1.64 1.41 1x9xA1 LEU 12 HD13 -0.09 -0.00 -0.21 -0.04 0.93 0.58 1x9xA1 LEU 12 HD23 -0.31 -0.00 -0.02 -0.04 0.89 0.52 1x9xA1 PHE 13 H 0.21 0.17 -0.20 -0.55 8.34 7.97 1x9xA1 PHE 13 HA -0.05 0.16 0.54 -0.75 4.62 4.51 1x9xA1 PHE 13 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 1x9xA1 PHE 13 HB3 0.16 -0.02 0.14 -0.04 3.06 3.30 1x9xA1 PHE 13 HD2 0.08 -0.01 -0.06 -0.04 7.28 7.25 1x9xA1 PHE 13 HE2 0.13 0.02 -0.12 -0.04 7.38 7.37 1x9xA1 PHE 13 HZ 0.15 -0.06 -0.50 -0.04 7.32 6.87 1x9xA1 LEU 14 H 0.05 1.14 0.11 -0.55 8.37 9.12 1x9xA1 LEU 14 HA -0.54 0.08 0.34 -0.75 4.35 3.48 1x9xA1 LEU 14 HB2 -0.14 0.14 -0.01 -0.04 1.64 1.60 1x9xA1 LEU 14 HB3 -0.31 -0.05 -0.16 -0.04 1.64 1.08 1x9xA1 LEU 14 HG -0.78 -0.03 -0.04 -0.04 1.64 0.76 1x9xA1 LEU 14 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 1x9xA1 LEU 14 HD23 -1.07 0.00 -0.13 -0.04 0.89 -0.35 1x9xA1 GLU 15 H -0.11 0.36 -0.66 -0.55 8.60 7.64 1x9xA1 GLU 15 HA -0.11 -0.13 0.50 -0.75 4.29 3.80 1x9xA1 GLU 15 HB2 -0.06 0.22 0.18 -0.04 2.09 2.39 1x9xA1 GLU 15 HB3 -0.06 -0.00 -0.00 -0.04 1.99 1.88 1x9xA1 GLU 15 HG2 -0.04 -0.16 0.03 -0.04 2.34 2.12 1x9xA1 GLU 15 HG3 -0.02 0.10 0.04 -0.04 2.34 2.41 1x9xA1 GLU 16 H -0.17 0.26 -0.47 -0.55 8.60 7.67 1x9xA1 GLU 16 HA -0.10 0.11 0.56 -0.75 4.29 4.11 1x9xA1 GLU 16 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.05 1x9xA1 GLU 16 HB3 -0.07 0.10 0.16 -0.04 1.99 2.14 1x9xA1 GLU 16 HG2 -0.07 -0.12 0.19 -0.04 2.34 2.30 1x9xA1 GLU 16 HG3 -0.32 0.09 -0.07 -0.04 2.34 2.00 1x9xA1 ILE 17 H -0.34 0.18 -0.33 -0.55 8.25 7.21 1x9xA1 ILE 17 HA -0.18 0.18 0.72 -0.75 4.18 4.15 1x9xA1 ILE 17 HB -0.26 -0.06 -0.02 -0.04 1.89 1.51 1x9xA1 ILE 17 HG12 -0.83 0.26 0.05 -0.04 1.49 0.93 1x9xA1 ILE 17 HG13 -0.44 0.12 -0.15 -0.04 1.21 0.71 1x9xA1 ILE 17 HG23 -0.34 0.01 -0.10 -0.04 0.93 0.46 1x9xA1 ILE 17 HD13 -0.47 -0.03 -0.13 -0.04 0.88 0.21 1x9xA1 GLY 18 H -0.20 0.04 -0.49 -0.55 8.43 7.24 1x9xA1 GLY 18 HA2 -0.11 -0.01 0.31 -0.51 4.01 3.69 1x9xA1 GLY 18 HA3 -0.11 0.11 0.55 -0.51 4.01 4.05 1x9xA1 CYS 19 H -0.20 0.45 0.08 -0.55 8.50 8.29 1x9xA1 CYS 19 HA -0.41 0.20 0.73 -0.75 4.58 4.35 1x9xA1 CYS 19 HB2 -0.52 -0.07 0.04 -0.04 2.97 2.38 1x9xA1 CYS 19 HB3 -1.10 -0.05 0.06 -0.04 2.97 1.83 1x9xA1 THR 20 H -0.01 0.24 -0.08 -0.55 8.28 7.89 1x9xA1 THR 20 HA -0.01 0.07 0.38 -0.75 4.39 4.09 1x9xA1 THR 20 HB 0.02 0.04 0.05 -0.04 4.32 4.39 1x9xA1 THR 20 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1x9xA1 GLN 21 H 0.25 0.12 -0.51 -0.55 8.47 7.77 1x9xA1 GLN 21 HA 0.01 0.19 0.80 -0.75 4.36 4.61 1x9xA1 GLN 21 HB2 -0.08 0.06 0.15 -0.04 2.15 2.23 1x9xA1 GLN 21 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1x9xA1 GLN 21 HG2 0.24 -0.05 -0.16 -0.04 2.40 2.38 1x9xA1 GLN 21 HG3 -0.25 0.05 -0.02 -0.04 2.39 2.13 1x9xA1 GLN 21 HE21 0.21 -0.12 -0.10 -0.04 6.97 6.92 1x9xA1 GLN 21 HE22 0.09 0.06 -0.04 -0.04 7.69 7.75 1x9xA1 TYR 22 H 0.15 0.39 -0.51 -0.55 8.29 7.78 1x9xA1 TYR 22 HA 0.05 0.24 0.77 -0.75 4.56 4.86 1x9xA1 TYR 22 HB2 -0.43 0.28 0.05 -0.04 3.06 2.91 1x9xA1 TYR 22 HB3 -0.39 -0.04 0.08 -0.04 2.98 2.59 1x9xA1 TYR 22 HD2 0.15 -0.18 -0.30 -0.04 7.15 6.78 1x9xA1 TYR 22 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1x9xA1 LEU 23 H 0.03 0.23 -0.05 -0.55 8.37 8.04 1x9xA1 LEU 23 HA 0.03 0.10 0.46 -0.75 4.35 4.18 1x9xA1 LEU 23 HB2 0.03 0.03 0.18 -0.04 1.64 1.84 1x9xA1 LEU 23 HB3 0.04 0.04 0.02 -0.04 1.64 1.71 1x9xA1 LEU 23 HG 0.02 -0.06 0.01 -0.04 1.64 1.58 1x9xA1 LEU 23 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1x9xA1 LEU 23 HD23 0.02 0.05 0.09 -0.04 0.89 1.01 1x9xA1 ASP 24 H 0.04 0.20 -0.01 -0.55 8.40 8.08 1x9xA1 ASP 24 HA 0.05 0.09 0.31 -0.75 4.63 4.32 1x9xA1 ASP 24 HB2 0.02 -0.01 0.02 -0.04 2.71 2.69 1x9xA1 ASP 24 HB3 0.02 0.10 -0.03 -0.04 2.70 2.75 1x9xA1 SER 25 H 0.10 -0.13 -1.08 -0.55 8.46 6.81 1x9xA1 SER 25 HA 0.07 0.26 0.56 -0.75 4.49 4.62 1x9xA1 SER 25 HB2 0.28 0.02 -0.07 -0.04 3.95 4.13 1x9xA1 SER 25 HB3 0.06 0.18 -0.13 -0.04 3.93 3.99 1x9xA1 PHE 26 H 0.42 0.82 0.01 -0.55 8.34 9.04 1x9xA1 PHE 26 HA 0.07 0.09 0.46 -0.75 4.62 4.48 1x9xA1 PHE 26 HB2 0.10 0.20 0.28 -0.04 3.15 3.69 1x9xA1 PHE 26 HB3 0.08 -0.19 -0.18 -0.04 3.06 2.72 1x9xA1 PHE 26 HD2 0.15 0.13 0.05 -0.04 7.28 7.57 1x9xA1 PHE 26 HE2 0.27 -0.00 -0.03 -0.04 7.38 7.58 1x9xA1 PHE 26 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1x9xA1 ILE 27 H 0.19 0.84 -0.04 -0.55 8.25 8.69 1x9xA1 ILE 27 HA 0.09 -0.12 0.38 -0.75 4.18 3.78 1x9xA1 ILE 27 HB 0.07 0.07 -0.02 -0.04 1.89 1.97 1x9xA1 ILE 27 HG12 0.08 -0.08 -0.00 -0.04 1.49 1.45 1x9xA1 ILE 27 HG13 0.13 0.07 0.08 -0.04 1.21 1.45 1x9xA1 ILE 27 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1x9xA1 ILE 27 HD13 0.06 -0.06 -0.23 -0.04 0.88 0.61 1x9xA1 GLN 28 H 0.08 0.14 -0.91 -0.55 8.47 7.23 1x9xA1 GLN 28 HA 0.03 0.06 0.47 -0.75 4.36 4.16 1x9xA1 GLN 28 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 1x9xA1 GLN 28 HB3 0.04 0.26 0.21 -0.04 2.02 2.49 1x9xA1 GLN 28 HG2 0.01 -0.00 0.03 -0.04 2.40 2.41 1x9xA1 GLN 28 HG3 0.01 0.01 -0.23 -0.04 2.39 2.15 1x9xA1 GLN 28 HE21 0.01 -0.05 0.07 -0.04 6.97 6.95 1x9xA1 GLN 28 HE22 0.01 0.04 0.09 -0.04 7.69 7.78 1x9xA1 CYS 29 H 0.02 0.26 -0.03 -0.55 8.50 8.20 1x9xA1 CYS 29 HA -0.01 0.12 0.58 -0.75 4.58 4.52 1x9xA1 CYS 29 HB2 -0.04 0.04 0.07 -0.04 2.97 3.01 1x9xA1 CYS 29 HB3 -0.09 -0.06 0.06 -0.04 2.97 2.84 1x9xA1 ASN 30 H 0.02 0.66 -0.07 -0.55 8.53 8.60 1x9xA1 ASN 30 HA 0.02 -0.03 0.26 -0.75 4.76 4.26 1x9xA1 ASN 30 HB2 -0.03 0.15 0.59 -0.04 2.88 3.56 1x9xA1 ASN 30 HB3 -0.01 -0.17 0.20 -0.04 2.79 2.77 1x9xA1 ASN 30 HD21 -0.02 -0.10 0.06 -0.04 7.03 6.94 1x9xA1 ASN 30 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1x9xA1 LEU 31 H 0.07 0.43 -0.11 -0.55 8.37 8.22 1x9xA1 LEU 31 HA -0.03 0.15 0.85 -0.75 4.35 4.57 1x9xA1 LEU 31 HB2 -0.38 -0.05 0.09 -0.04 1.64 1.26 1x9xA1 LEU 31 HB3 -0.13 -0.02 0.16 -0.04 1.64 1.60 1x9xA1 LEU 31 HG -0.61 0.00 -0.11 -0.04 1.64 0.88 1x9xA1 LEU 31 HD13 -0.12 0.07 -0.33 -0.04 0.93 0.51 1x9xA1 LEU 31 HD23 -0.24 0.07 -0.27 -0.04 0.89 0.40 1x9xA1 VAL 32 H 0.07 0.24 -0.22 -0.55 8.24 7.78 1x9xA1 VAL 32 HA 0.18 0.11 0.71 -0.75 4.13 4.37 1x9xA1 VAL 32 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 1x9xA1 VAL 32 HG13 0.09 0.02 -0.08 -0.04 0.97 0.95 1x9xA1 VAL 32 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1x9xA1 THR 33 H 0.02 0.14 -0.49 -0.55 8.28 7.40 1x9xA1 THR 33 HA 0.02 0.23 0.87 -0.75 4.39 4.76 1x9xA1 THR 33 HB -0.06 0.00 0.00 -0.04 4.32 4.23 1x9xA1 THR 33 HG23 -0.00 0.05 -0.20 -0.04 1.22 1.03 1x9xA1 GLU 34 H -0.03 0.28 0.04 -0.55 8.60 8.35 1x9xA1 GLU 34 HA -0.79 0.18 0.58 -0.75 4.29 3.50 1x9xA1 GLU 34 HB2 0.10 0.04 0.11 -0.04 2.09 2.30 1x9xA1 GLU 34 HB3 0.47 0.07 0.16 -0.04 1.99 2.65 1x9xA1 GLU 34 HG2 0.33 -0.04 -0.14 -0.04 2.34 2.44 1x9xA1 GLU 34 HG3 0.15 0.03 0.00 -0.04 2.34 2.49 1x9xA1 GLU 35 H -0.31 -0.10 -0.82 -0.55 8.60 6.83 1x9xA1 GLU 35 HA -0.19 0.29 0.64 -0.75 4.29 4.28 1x9xA1 GLU 35 HB2 -0.05 0.11 -0.05 -0.04 2.09 2.06 1x9xA1 GLU 35 HB3 -0.06 0.05 -0.26 -0.04 1.99 1.68 1x9xA1 GLU 35 HG2 -0.09 -0.28 -0.06 -0.04 2.34 1.87 1x9xA1 GLU 35 HG3 -0.07 0.12 -0.18 -0.04 2.34 2.16 1x9xA1 GLU 36 H -0.14 -0.04 -0.01 -0.55 8.60 7.86 1x9xA1 GLU 36 HA -0.06 0.16 0.34 -0.75 4.29 3.98 1x9xA1 GLU 36 HB2 -0.08 -0.30 0.17 -0.04 2.09 1.84 1x9xA1 GLU 36 HB3 -0.07 0.23 0.12 -0.04 1.99 2.23 1x9xA1 GLU 36 HG2 -0.06 -0.13 0.05 -0.04 2.34 2.16 1x9xA1 GLU 36 HG3 -0.04 0.08 0.09 -0.04 2.34 2.42 1x9xA1 ILE 37 H -0.25 0.09 -0.19 -0.55 8.25 7.35 1x9xA1 ILE 37 HA -0.07 0.10 0.46 -0.75 4.18 3.91 1x9xA1 ILE 37 HB 0.14 0.04 0.05 -0.04 1.89 2.07 1x9xA1 ILE 37 HG12 -0.84 -0.16 -0.06 -0.04 1.49 0.39 1x9xA1 ILE 37 HG13 -0.42 0.16 -0.21 -0.04 1.21 0.70 1x9xA1 ILE 37 HG23 0.08 -0.02 0.04 -0.04 0.93 1.00 1x9xA1 ILE 37 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 1x9xA1 LYS 38 H -0.24 -0.04 -0.75 -0.55 8.42 6.83 1x9xA1 LYS 38 HA 0.08 0.46 0.50 -0.75 4.32 4.60 1x9xA1 LYS 38 HB2 -0.08 -0.15 -0.07 -0.04 1.87 1.52 1x9xA1 LYS 38 HB3 -0.02 0.09 0.08 -0.04 1.79 1.89 1x9xA1 LYS 38 HG2 0.09 -0.05 0.06 -0.04 1.46 1.52 1x9xA1 LYS 38 HG3 0.15 0.27 0.12 -0.04 1.46 1.97 1x9xA1 LYS 38 HD2 0.11 0.04 -0.73 -0.04 1.69 1.07 1x9xA1 LYS 38 HD3 0.08 -0.16 -0.22 -0.04 1.68 1.34 1x9xA1 LYS 38 HE2 0.07 -0.12 -0.04 -0.04 2.99 2.86 1x9xA1 LYS 38 HE3 0.13 -0.04 -0.08 -0.04 2.99 2.96 1x9xA1 TYR 39 H 0.06 0.22 -0.63 -0.55 8.29 7.40 1x9xA1 TYR 39 HA -0.01 0.19 0.80 -0.75 4.56 4.78 1x9xA1 TYR 39 HB2 -0.04 -0.00 -0.11 -0.04 3.06 2.86 1x9xA1 TYR 39 HB3 -0.04 -0.01 0.13 -0.04 2.98 3.02 1x9xA1 TYR 39 HD2 -0.02 0.01 0.03 -0.04 7.15 7.14 1x9xA1 TYR 39 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1x9xA1 LEU 40 H 0.00 0.37 -0.23 -0.55 8.37 7.96 1x9xA1 LEU 40 HA 0.02 0.15 0.95 -0.75 4.35 4.72 1x9xA1 LEU 40 HB2 -0.05 -0.12 0.09 -0.04 1.64 1.51 1x9xA1 LEU 40 HB3 -0.04 0.20 -0.02 -0.04 1.64 1.74 1x9xA1 LEU 40 HG 0.00 0.38 0.14 -0.04 1.64 2.12 1x9xA1 LEU 40 HD13 0.01 0.02 -0.39 -0.04 0.93 0.53 1x9xA1 LEU 40 HD23 -0.14 -0.04 -0.05 -0.04 0.89 0.61 1x9xA1 ASP 41 H -0.01 0.07 0.16 -0.55 8.40 8.07 1x9xA1 ASP 41 HA -0.01 0.39 0.98 -0.75 4.63 5.23 1x9xA1 ASP 41 HB2 -0.00 -0.29 0.04 -0.04 2.71 2.42 1x9xA1 ASP 41 HB3 -0.01 0.07 0.14 -0.04 2.70 2.87 1x9xA1 LYS 42 H 0.01 0.23 0.18 -0.55 8.42 8.29 1x9xA1 LYS 42 HA 0.03 0.18 0.54 -0.75 4.32 4.32 1x9xA1 LYS 42 HB2 0.03 0.09 0.02 -0.04 1.87 1.97 1x9xA1 LYS 42 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1x9xA1 LYS 42 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 1x9xA1 LYS 42 HG3 0.02 -0.02 -0.21 -0.04 1.46 1.20 1x9xA1 LYS 42 HD2 0.04 -0.12 -0.19 -0.04 1.69 1.37 1x9xA1 LYS 42 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.58 1x9xA1 LYS 42 HE2 0.02 0.03 -0.07 -0.04 2.99 2.94 1x9xA1 LYS 42 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.83 1x9xA1 ASP 43 H 0.01 0.13 -0.01 -0.55 8.40 7.98 1x9xA1 ASP 43 HA 0.01 0.11 0.35 -0.75 4.63 4.35 1x9xA1 ASP 43 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1x9xA1 ASP 43 HB3 0.00 0.07 -0.09 -0.04 2.70 2.64 1x9xA1 ILE 44 H -0.00 0.02 -0.64 -0.55 8.25 7.08 1x9xA1 ILE 44 HA -0.01 0.15 0.41 -0.75 4.18 3.97 1x9xA1 ILE 44 HB -0.02 -0.21 0.11 -0.04 1.89 1.72 1x9xA1 ILE 44 HG12 -0.03 0.10 0.02 -0.04 1.49 1.54 1x9xA1 ILE 44 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.17 1x9xA1 ILE 44 HG23 -0.07 0.06 -0.17 -0.04 0.93 0.71 1x9xA1 ILE 44 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1x9xA1 LEU 45 H 0.01 0.24 -0.26 -0.55 8.37 7.81 1x9xA1 LEU 45 HA -0.00 0.10 0.49 -0.75 4.35 4.18 1x9xA1 LEU 45 HB2 0.05 0.07 0.22 -0.04 1.64 1.94 1x9xA1 LEU 45 HB3 0.14 0.02 0.00 -0.04 1.64 1.76 1x9xA1 LEU 45 HG -0.12 -0.01 -0.04 -0.04 1.64 1.43 1x9xA1 LEU 45 HD13 0.07 0.03 -0.09 -0.04 0.93 0.90 1x9xA1 LEU 45 HD23 0.49 -0.01 -0.05 -0.04 0.89 1.28 1x9xA1 ILE 46 H 0.04 0.72 0.07 -0.55 8.25 8.53 1x9xA1 ILE 46 HA 0.05 0.21 0.06 -0.75 4.18 3.75 1x9xA1 ILE 46 HB 0.04 0.03 0.04 -0.04 1.89 1.96 1x9xA1 ILE 46 HG12 0.02 -0.10 -0.10 -0.04 1.49 1.28 1x9xA1 ILE 46 HG13 0.02 -0.01 -0.04 -0.04 1.21 1.14 1x9xA1 ILE 46 HG23 0.02 -0.04 -0.01 -0.04 0.93 0.86 1x9xA1 ILE 46 HD13 0.01 0.03 -0.30 -0.04 0.88 0.58 1x9xA1 ALA 47 H 0.01 0.36 -0.61 -0.55 8.40 7.62 1x9xA1 ALA 47 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1x9xA1 ALA 47 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1x9xA1 LEU 48 H 0.01 0.17 -0.49 -0.55 8.37 7.51 1x9xA1 LEU 48 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1x9xA1 LEU 48 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 1x9xA1 LEU 48 HB3 0.02 0.03 0.34 -0.04 1.64 1.98 1x9xA1 LEU 48 HG 0.08 0.08 -0.14 -0.04 1.64 1.62 1x9xA1 LEU 48 HD13 0.15 -0.06 -0.37 -0.04 0.93 0.61 1x9xA1 LEU 48 HD23 0.10 0.02 -0.51 -0.04 0.89 0.46 1x9xA1 GLY 49 H 0.02 0.08 -0.51 -0.55 8.43 7.47 1x9xA1 GLY 49 HA2 -0.01 0.04 0.18 -0.51 4.01 3.70 1x9xA1 GLY 49 HA3 -0.02 0.15 0.82 -0.51 4.01 4.45 1x9xA1 VAL 50 H 0.03 0.24 -0.00 -0.55 8.24 7.96 1x9xA1 VAL 50 HA -0.06 0.17 0.94 -0.75 4.13 4.42 1x9xA1 VAL 50 HB 0.21 -0.02 0.02 -0.04 2.12 2.28 1x9xA1 VAL 50 HG13 -0.22 -0.01 -0.35 -0.04 0.97 0.35 1x9xA1 VAL 50 HG23 0.22 -0.01 -0.32 -0.04 0.95 0.80 1x9xA1 ASN 51 H 0.00 0.26 -0.12 -0.55 8.53 8.13 1x9xA1 ASN 51 HA 0.03 0.09 0.41 -0.75 4.76 4.53 1x9xA1 ASN 51 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1x9xA1 ASN 51 HB3 0.01 0.09 0.06 -0.04 2.79 2.90 1x9xA1 ASN 51 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 1x9xA1 ASN 51 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 1x9xA1 LYS 52 H 0.03 0.01 -0.43 -0.55 8.42 7.48 1x9xA1 LYS 52 HA 0.03 0.02 0.34 -0.75 4.32 3.96 1x9xA1 LYS 52 HB2 0.10 -0.02 0.03 -0.04 1.87 1.94 1x9xA1 LYS 52 HB3 0.07 0.01 -0.02 -0.04 1.79 1.82 1x9xA1 LYS 52 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1x9xA1 LYS 52 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1x9xA1 LYS 52 HD2 0.08 -0.01 0.01 -0.04 1.69 1.72 1x9xA1 LYS 52 HD3 0.05 0.02 0.01 -0.04 1.68 1.71 1x9xA1 LYS 52 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1x9xA1 LYS 52 HE3 -0.06 0.04 0.03 -0.04 2.99 2.96 1x9xA1 ILE 53 H 0.03 0.11 0.32 -0.55 8.25 8.16 1x9xA1 ILE 53 HA 0.04 0.02 0.48 -0.75 4.18 3.96 1x9xA1 ILE 53 HB 0.02 -0.02 0.16 -0.04 1.89 2.02 1x9xA1 ILE 53 HG12 0.02 0.19 0.22 -0.04 1.49 1.88 1x9xA1 ILE 53 HG13 0.02 -0.03 0.09 -0.04 1.21 1.24 1x9xA1 ILE 53 HG23 0.02 -0.04 0.03 -0.04 0.93 0.89 1x9xA1 ILE 53 HD13 0.02 -0.00 0.05 -0.04 0.88 0.90 1x9xA1 GLY 54 H 0.03 0.14 0.17 -0.55 8.43 8.22 1x9xA1 GLY 54 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1x9xA1 GLY 54 HA3 0.02 0.25 0.92 -0.51 4.01 4.70 1x9xA1 ASP 55 H 0.03 0.32 0.01 -0.55 8.40 8.21 1x9xA1 ASP 55 HA -0.00 0.06 0.35 -0.75 4.63 4.29 1x9xA1 ASP 55 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1x9xA1 ASP 55 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 1x9xA1 ARG 56 H 0.05 0.15 -0.77 -0.55 8.46 7.34 1x9xA1 ARG 56 HA 0.08 0.05 0.30 -0.75 4.34 4.01 1x9xA1 ARG 56 HB2 0.05 -0.14 0.07 -0.04 1.90 1.84 1x9xA1 ARG 56 HB3 0.05 -0.05 -0.05 -0.04 1.80 1.71 1x9xA1 ARG 56 HG2 0.13 -0.02 -0.02 -0.04 1.67 1.72 1x9xA1 ARG 56 HG3 0.08 0.15 -0.12 -0.04 1.67 1.73 1x9xA1 ARG 56 HD2 0.11 -0.02 -0.05 -0.04 3.22 3.22 1x9xA1 ARG 56 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25 1x9xA1 LEU 57 H 0.03 0.84 0.02 -0.55 8.37 8.71 1x9xA1 LEU 57 HA 0.03 0.02 0.46 -0.75 4.35 4.10 1x9xA1 LEU 57 HB2 0.02 -0.05 0.16 -0.04 1.64 1.73 1x9xA1 LEU 57 HB3 0.01 0.04 0.06 -0.04 1.64 1.72 1x9xA1 LEU 57 HG 0.01 -0.02 0.07 -0.04 1.64 1.67 1x9xA1 LEU 57 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1x9xA1 LEU 57 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1x9xA1 LYS 58 H 0.01 0.23 -0.22 -0.55 8.42 7.89 1x9xA1 LYS 58 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1x9xA1 LYS 58 HB2 -0.01 -0.08 0.15 -0.04 1.87 1.88 1x9xA1 LYS 58 HB3 -0.03 0.15 0.22 -0.04 1.79 2.08 1x9xA1 LYS 58 HG2 -0.02 -0.07 0.07 -0.04 1.46 1.40 1x9xA1 LYS 58 HG3 -0.03 0.01 0.05 -0.04 1.46 1.44 1x9xA1 LYS 58 HD2 -0.09 0.07 -0.00 -0.04 1.69 1.62 1x9xA1 LYS 58 HD3 -0.08 -0.10 -0.12 -0.04 1.68 1.34 1x9xA1 LYS 58 HE2 -0.06 -0.03 0.06 -0.04 2.99 2.91 1x9xA1 LYS 58 HE3 -0.12 0.15 0.17 -0.04 2.99 3.16 1x9xA1 ILE 59 H 0.01 0.55 -0.02 -0.55 8.25 8.23 1x9xA1 ILE 59 HA 0.06 -0.00 0.34 -0.75 4.18 3.81 1x9xA1 ILE 59 HB 0.08 0.11 0.08 -0.04 1.89 2.12 1x9xA1 ILE 59 HG12 -0.13 -0.01 -0.06 -0.04 1.49 1.25 1x9xA1 ILE 59 HG13 -0.06 0.11 -0.07 -0.04 1.21 1.15 1x9xA1 ILE 59 HG23 0.25 -0.01 -0.10 -0.04 0.93 1.03 1x9xA1 ILE 59 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.55 1x9xA1 LEU 60 H 0.05 0.38 -0.46 -0.55 8.37 7.80 1x9xA1 LEU 60 HA 0.07 0.04 0.34 -0.75 4.35 4.04 1x9xA1 LEU 60 HB2 0.03 -0.16 0.07 -0.04 1.64 1.54 1x9xA1 LEU 60 HB3 0.04 0.06 0.24 -0.04 1.64 1.94 1x9xA1 LEU 60 HG 0.03 0.10 -0.46 -0.04 1.64 1.27 1x9xA1 LEU 60 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1x9xA1 LEU 60 HD23 0.02 -0.02 0.09 -0.04 0.89 0.93 1x9xA1 ARG 61 H 0.05 0.44 -0.19 -0.55 8.46 8.20 1x9xA1 ARG 61 HA 0.04 0.07 0.55 -0.75 4.34 4.25 1x9xA1 ARG 61 HB2 0.03 0.06 0.20 -0.04 1.90 2.15 1x9xA1 ARG 61 HB3 0.03 -0.01 0.09 -0.04 1.80 1.88 1x9xA1 ARG 61 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1x9xA1 ARG 61 HG3 0.02 0.00 0.06 -0.04 1.67 1.72 1x9xA1 ARG 61 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1x9xA1 ARG 61 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 1x9xA1 LYS 62 H 0.09 0.72 0.13 -0.55 8.42 8.82 1x9xA1 LYS 62 HA 0.14 0.04 0.41 -0.75 4.32 4.15 1x9xA1 LYS 62 HB2 0.15 0.01 0.04 -0.04 1.87 2.03 1x9xA1 LYS 62 HB3 0.45 -0.04 -0.04 -0.04 1.79 2.12 1x9xA1 LYS 62 HG2 0.05 -0.02 0.01 -0.04 1.46 1.45 1x9xA1 LYS 62 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.31 1x9xA1 LYS 62 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 1x9xA1 LYS 62 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.74 1x9xA1 LYS 62 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1x9xA1 LYS 62 HE3 -0.06 0.05 -0.09 -0.04 2.99 2.84 1x9xA1 SER 63 H 0.22 0.70 -0.35 -0.55 8.46 8.48 1x9xA1 SER 63 HA 0.41 -0.14 0.22 -0.75 4.49 4.22 1x9xA1 SER 63 HB2 0.12 0.12 0.11 -0.04 3.95 4.26 1x9xA1 SER 63 HB3 0.12 0.26 0.06 -0.04 3.93 4.32 1x9xA1 LYS 64 H 0.11 0.35 -0.49 -0.55 8.42 7.83 1x9xA1 LYS 64 HA 0.08 0.17 0.61 -0.75 4.32 4.42 1x9xA1 LYS 64 HB2 0.04 0.12 0.20 -0.04 1.87 2.19 1x9xA1 LYS 64 HB3 0.03 -0.07 0.03 -0.04 1.79 1.73 1x9xA1 LYS 64 HG2 0.02 0.06 0.15 -0.04 1.46 1.64 1x9xA1 LYS 64 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 1x9xA1 LYS 64 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1x9xA1 LYS 64 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 1x9xA1 LYS 64 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 1x9xA1 LYS 64 HE3 -0.01 0.06 0.05 -0.04 2.99 3.05 1x9xA1 SER 65 H 0.06 0.37 -0.45 -0.55 8.46 7.90 1x9xA1 SER 65 HA -0.06 -0.05 0.28 -0.75 4.49 3.91 1x9xA1 SER 65 HB2 0.01 -0.11 0.22 -0.04 3.95 4.03 1x9xA1 SER 65 HB3 -0.41 0.04 0.04 -0.04 3.93 3.56 1x9xA1 PHE 66 H 0.12 0.23 -1.01 -0.55 8.34 7.14 1x9xA1 PHE 66 HA -0.09 -0.03 0.69 -0.75 4.62 4.44 1x9xA1 PHE 66 HB2 -0.07 0.20 0.05 -0.04 3.15 3.29 1x9xA1 PHE 66 HB3 -0.06 0.01 -0.09 -0.04 3.06 2.88 1x9xA1 PHE 66 HD2 -0.17 0.28 -0.03 -0.04 7.28 7.33 1x9xA1 PHE 66 HE2 -0.71 -0.05 -0.09 -0.04 7.38 6.48 1x9xA1 PHE 66 HZ -0.79 -0.11 -0.09 -0.04 7.32 6.28 1x9xA1 GLN 67 H 0.07 -0.04 0.16 -0.55 8.47 8.12 1x9xA1 GLN 67 HA 0.05 0.31 1.04 -0.75 4.36 5.01 1x9xA1 GLN 67 HB2 0.01 -0.05 0.14 -0.04 2.15 2.22 1x9xA1 GLN 67 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1x9xA1 GLN 67 HG2 0.02 -0.00 0.03 -0.04 2.40 2.40 1x9xA1 GLN 67 HG3 0.01 0.17 -0.24 -0.04 2.39 2.29 1x9xA1 GLN 67 HE21 -0.00 0.08 -0.05 -0.04 6.97 6.95 1x9xA1 GLN 67 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.57 1x9xA1 ARG 68 H 0.05 0.14 0.11 -0.55 8.46 8.20 1x9xA1 ARG 68 HA 0.04 0.22 0.46 -0.75 4.34 4.31 1x9xA1 ARG 68 HB2 0.03 0.10 -0.26 -0.04 1.90 1.72 1x9xA1 ARG 68 HB3 0.02 -0.02 0.02 -0.04 1.80 1.79 1x9xA1 ARG 68 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 1x9xA1 ARG 68 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 1x9xA1 ARG 68 HD2 0.01 0.00 0.01 -0.04 3.22 3.21 1x9xA1 ARG 68 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21