============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 2.562 2.521 10.312 -99.200 -91.000 TYR 23 0.840 2.669 -3.323 -7.610 -99.200 -91.000 PHE 26 1.000 -1.092 -3.894 1.623 -99.200 -91.000 PHE 29 1.000 -7.127 -5.636 0.137 -99.200 -91.000 TYR 50 0.840 8.756 1.039 11.415 -99.200 -91.000 PHE 52 1.000 5.674 5.216 6.528 -99.200 -91.000 PHE 55 1.000 -3.871 0.942 -2.071 -99.200 -91.000 PHE 58 1.000 -7.891 11.078 -0.946 -99.200 -91.000 TYR 72 0.840 -2.547 -14.416 12.075 -99.200 -91.000 TYR 82 0.840 -6.614 7.302 4.963 -99.200 -91.000 PHE 84 1.000 2.011 8.311 12.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5tA8 GLY 1 HA2 0.00 -0.02 0.11 -0.51 4.01 3.60 1x5tA8 GLY 1 HA3 0.00 -0.12 0.19 -0.51 4.01 3.57 1x5tA8 SER 2 H 0.00 0.07 0.04 -0.55 8.46 8.02 1x5tA8 SER 2 HA 0.01 0.03 0.38 -0.75 4.49 4.16 1x5tA8 SER 2 HB2 0.00 -0.05 0.10 -0.04 3.95 3.95 1x5tA8 SER 2 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1x5tA8 SER 3 H 0.00 0.18 0.05 -0.55 8.46 8.15 1x5tA8 SER 3 HA 0.01 0.15 0.31 -0.75 4.49 4.21 1x5tA8 SER 3 HB2 0.02 0.15 -0.36 -0.04 3.95 3.73 1x5tA8 SER 3 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.80 1x5tA8 GLY 4 H 0.00 0.16 0.01 -0.55 8.43 8.06 1x5tA8 GLY 4 HA2 -0.02 0.16 0.68 -0.51 4.01 4.32 1x5tA8 GLY 4 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1x5tA8 SER 5 H -0.02 0.29 0.01 -0.55 8.46 8.19 1x5tA8 SER 5 HA -0.02 0.14 0.62 -0.75 4.49 4.47 1x5tA8 SER 5 HB2 0.03 0.02 -0.06 -0.04 3.95 3.89 1x5tA8 SER 5 HB3 0.04 -0.06 0.11 -0.04 3.93 3.98 1x5tA8 SER 6 H -0.07 0.16 0.12 -0.55 8.46 8.13 1x5tA8 SER 6 HA -0.18 0.04 0.35 -0.75 4.49 3.95 1x5tA8 SER 6 HB2 -1.31 -0.03 0.12 -0.04 3.95 2.69 1x5tA8 SER 6 HB3 -1.44 -0.04 -0.09 -0.04 3.93 2.31 1x5tA8 GLY 7 H 0.03 -0.01 -0.23 -0.55 8.43 7.67 1x5tA8 GLY 7 HA2 0.06 0.08 0.65 -0.51 4.01 4.30 1x5tA8 GLY 7 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 1x5tA8 ILE 8 H 0.12 0.56 0.36 -0.55 8.25 8.75 1x5tA8 ILE 8 HA 0.10 -0.00 0.69 -0.75 4.18 4.21 1x5tA8 ILE 8 HB 0.06 0.00 -0.08 -0.04 1.89 1.83 1x5tA8 ILE 8 HG12 0.22 -0.06 -0.15 -0.04 1.49 1.46 1x5tA8 ILE 8 HG13 0.09 -0.00 0.12 -0.04 1.21 1.38 1x5tA8 ILE 8 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 1x5tA8 ILE 8 HD13 0.32 -0.01 -0.19 -0.04 0.88 0.95 1x5tA8 PHE 9 H 0.26 0.58 0.26 -0.55 8.34 8.89 1x5tA8 PHE 9 HA 0.16 0.15 1.07 -0.75 4.62 5.25 1x5tA8 PHE 9 HB2 0.34 -0.07 0.08 -0.04 3.15 3.46 1x5tA8 PHE 9 HB3 0.18 0.20 0.17 -0.04 3.06 3.58 1x5tA8 PHE 9 HD2 -0.17 -0.01 -0.07 -0.04 7.28 6.99 1x5tA8 PHE 9 HE2 -0.10 -0.02 -0.11 -0.04 7.38 7.11 1x5tA8 PHE 9 HZ -0.12 -0.04 -0.10 -0.04 7.32 7.03 1x5tA8 ILE 10 H -0.62 0.57 0.38 -0.55 8.25 8.03 1x5tA8 ILE 10 HA -0.33 0.53 1.15 -0.75 4.18 4.78 1x5tA8 ILE 10 HB -0.28 -0.06 0.08 -0.04 1.89 1.59 1x5tA8 ILE 10 HG12 0.12 0.03 -0.21 -0.04 1.49 1.39 1x5tA8 ILE 10 HG13 -0.09 -0.11 -0.58 -0.04 1.21 0.39 1x5tA8 ILE 10 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1x5tA8 ILE 10 HD13 -0.49 -0.01 -0.21 -0.04 0.88 0.13 1x5tA8 GLY 11 H -0.32 0.40 0.31 -0.55 8.43 8.28 1x5tA8 GLY 11 HA2 -0.19 0.09 1.04 -0.51 4.01 4.43 1x5tA8 GLY 11 HA3 -0.12 0.04 0.30 -0.51 4.01 3.72 1x5tA8 ASN 12 H 0.03 0.08 0.04 -0.55 8.53 8.14 1x5tA8 ASN 12 HA 0.00 0.01 0.27 -0.75 4.76 4.29 1x5tA8 ASN 12 HB2 -0.00 -0.12 -0.30 -0.04 2.88 2.41 1x5tA8 ASN 12 HB3 -0.03 0.19 0.13 -0.04 2.79 3.04 1x5tA8 ASN 12 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1x5tA8 ASN 12 HD22 0.01 -0.07 -0.03 -0.04 7.74 7.61 1x5tA8 LEU 13 H -0.03 0.64 0.14 -0.55 8.37 8.57 1x5tA8 LEU 13 HA -0.04 0.13 0.78 -0.75 4.35 4.46 1x5tA8 LEU 13 HB2 -0.08 0.10 -0.06 -0.04 1.64 1.57 1x5tA8 LEU 13 HB3 -0.05 0.02 -0.17 -0.04 1.64 1.40 1x5tA8 LEU 13 HG -0.07 0.03 -0.42 -0.04 1.64 1.15 1x5tA8 LEU 13 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.55 1x5tA8 LEU 13 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1x5tA8 ASP 14 H -0.03 0.14 0.05 -0.55 8.40 8.00 1x5tA8 ASP 14 HA -0.03 0.16 0.33 -0.75 4.63 4.34 1x5tA8 ASP 14 HB2 -0.04 0.26 0.08 -0.04 2.71 2.98 1x5tA8 ASP 14 HB3 -0.02 -0.19 0.04 -0.04 2.70 2.49 1x5tA8 PRO 15 HA -0.03 0.12 0.41 -0.51 4.44 4.43 1x5tA8 PRO 15 HB2 -0.02 -0.00 0.05 -0.04 2.28 2.27 1x5tA8 PRO 15 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1x5tA8 PRO 15 HG2 -0.01 0.00 0.03 -0.04 2.03 2.00 1x5tA8 PRO 15 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1x5tA8 PRO 15 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1x5tA8 PRO 15 HD3 -0.02 0.22 0.17 -0.04 3.65 3.98 1x5tA8 GLU 16 H -0.02 0.07 -0.47 -0.55 8.60 7.63 1x5tA8 GLU 16 HA -0.01 0.15 0.54 -0.75 4.29 4.21 1x5tA8 GLU 16 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 1x5tA8 GLU 16 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1x5tA8 GLU 16 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1x5tA8 GLU 16 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.30 1x5tA8 ILE 17 H -0.02 0.34 -0.47 -0.55 8.25 7.55 1x5tA8 ILE 17 HA -0.00 0.05 0.70 -0.75 4.18 4.18 1x5tA8 ILE 17 HB -0.02 0.15 -0.05 -0.04 1.89 1.93 1x5tA8 ILE 17 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.38 1x5tA8 ILE 17 HG13 -0.01 -0.11 -0.12 -0.04 1.21 0.93 1x5tA8 ILE 17 HG23 0.02 0.00 -0.07 -0.04 0.93 0.83 1x5tA8 ILE 17 HD13 0.00 0.02 0.01 -0.04 0.88 0.86 1x5tA8 ASP 18 H -0.00 0.07 0.17 -0.55 8.40 8.10 1x5tA8 ASP 18 HA -0.02 0.32 0.89 -0.75 4.63 5.06 1x5tA8 ASP 18 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1x5tA8 ASP 18 HB3 -0.01 -0.09 0.07 -0.04 2.70 2.63 1x5tA8 GLU 19 H -0.02 0.25 0.10 -0.55 8.60 8.39 1x5tA8 GLU 19 HA -0.03 0.07 0.24 -0.75 4.29 3.81 1x5tA8 GLU 19 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 1x5tA8 GLU 19 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 1x5tA8 GLU 19 HG2 -0.03 0.12 -0.11 -0.04 2.34 2.28 1x5tA8 GLU 19 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.24 1x5tA8 LYS 20 H -0.01 0.03 -0.42 -0.55 8.42 7.47 1x5tA8 LYS 20 HA -0.02 0.10 0.37 -0.75 4.32 4.01 1x5tA8 LYS 20 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1x5tA8 LYS 20 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.76 1x5tA8 LYS 20 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 1x5tA8 LYS 20 HG3 -0.06 0.04 0.03 -0.04 1.46 1.42 1x5tA8 LYS 20 HD2 -0.04 0.06 -0.00 -0.04 1.69 1.67 1x5tA8 LYS 20 HD3 -0.02 -0.15 0.02 -0.04 1.68 1.48 1x5tA8 LYS 20 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 1x5tA8 LYS 20 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 1x5tA8 LEU 21 H 0.01 0.07 -0.06 -0.55 8.37 7.85 1x5tA8 LEU 21 HA 0.05 0.05 0.38 -0.75 4.35 4.07 1x5tA8 LEU 21 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 1x5tA8 LEU 21 HB3 0.03 -0.02 0.16 -0.04 1.64 1.77 1x5tA8 LEU 21 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 1x5tA8 LEU 21 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1x5tA8 LEU 21 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1x5tA8 LEU 22 H 0.03 0.40 -0.15 -0.55 8.37 8.10 1x5tA8 LEU 22 HA 0.12 -0.01 0.24 -0.75 4.35 3.95 1x5tA8 LEU 22 HB2 -0.04 0.10 -0.03 -0.04 1.64 1.64 1x5tA8 LEU 22 HB3 -0.18 0.01 -0.15 -0.04 1.64 1.28 1x5tA8 LEU 22 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 1x5tA8 LEU 22 HD13 -0.10 0.01 -0.25 -0.04 0.93 0.54 1x5tA8 LEU 22 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 1x5tA8 TYR 23 H 0.12 0.51 -0.34 -0.55 8.29 8.02 1x5tA8 TYR 23 HA -0.06 -0.04 0.34 -0.75 4.56 4.05 1x5tA8 TYR 23 HB2 -0.05 0.02 0.17 -0.04 3.06 3.17 1x5tA8 TYR 23 HB3 -0.02 0.23 0.24 -0.04 2.98 3.39 1x5tA8 TYR 23 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.86 1x5tA8 TYR 23 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 1x5tA8 ASP 24 H 0.25 0.43 -0.01 -0.55 8.40 8.52 1x5tA8 ASP 24 HA 0.21 0.03 0.51 -0.75 4.63 4.63 1x5tA8 ASP 24 HB2 0.14 -0.02 0.10 -0.04 2.71 2.89 1x5tA8 ASP 24 HB3 0.11 0.07 0.19 -0.04 2.70 3.02 1x5tA8 THR 25 H 0.15 0.70 0.01 -0.55 8.28 8.58 1x5tA8 THR 25 HA 0.07 -0.02 0.30 -0.75 4.39 3.98 1x5tA8 THR 25 HB 0.37 0.09 0.03 -0.04 4.32 4.76 1x5tA8 THR 25 HG23 0.12 -0.02 -0.08 -0.04 1.22 1.21 1x5tA8 PHE 26 H 0.37 0.53 -0.52 -0.55 8.34 8.18 1x5tA8 PHE 26 HA 0.38 0.07 0.77 -0.75 4.62 5.08 1x5tA8 PHE 26 HB2 -0.03 0.15 0.00 -0.04 3.15 3.24 1x5tA8 PHE 26 HB3 0.24 -0.09 -0.10 -0.04 3.06 3.07 1x5tA8 PHE 26 HD2 0.20 -0.01 -0.16 -0.04 7.28 7.27 1x5tA8 PHE 26 HE2 0.03 -0.03 -0.15 -0.04 7.38 7.19 1x5tA8 PHE 26 HZ -0.01 0.01 -0.15 -0.04 7.32 7.12 1x5tA8 SER 27 H 0.09 0.48 0.10 -0.55 8.46 8.59 1x5tA8 SER 27 HA -0.03 0.13 0.45 -0.75 4.49 4.29 1x5tA8 SER 27 HB2 -0.09 0.07 0.15 -0.04 3.95 4.04 1x5tA8 SER 27 HB3 0.08 0.01 0.21 -0.04 3.93 4.19 1x5tA8 ALA 28 H -0.02 0.30 -0.66 -0.55 8.40 7.46 1x5tA8 ALA 28 HA -0.07 -0.03 0.29 -0.75 4.34 3.78 1x5tA8 ALA 28 HB3 -0.35 -0.01 0.00 -0.04 1.41 1.01 1x5tA8 PHE 29 H -0.23 0.25 -0.06 -0.55 8.34 7.75 1x5tA8 PHE 29 HA -0.01 -0.01 0.42 -0.75 4.62 4.27 1x5tA8 PHE 29 HB2 0.07 0.01 0.16 -0.04 3.15 3.35 1x5tA8 PHE 29 HB3 -0.10 -0.09 0.03 -0.04 3.06 2.86 1x5tA8 PHE 29 HD2 -0.09 0.03 0.08 -0.04 7.28 7.26 1x5tA8 PHE 29 HE2 -0.25 0.03 0.02 -0.04 7.38 7.13 1x5tA8 PHE 29 HZ -0.15 0.00 -0.01 -0.04 7.32 7.12 1x5tA8 GLY 30 H 0.52 0.30 -0.05 -0.55 8.43 8.65 1x5tA8 GLY 30 HA2 0.18 0.19 0.76 -0.51 4.01 4.63 1x5tA8 GLY 30 HA3 0.30 -0.16 0.28 -0.51 4.01 3.92 1x5tA8 VAL 31 H 0.24 0.01 0.17 -0.55 8.24 8.11 1x5tA8 VAL 31 HA -0.00 0.22 0.78 -0.75 4.13 4.38 1x5tA8 VAL 31 HB 0.08 -0.12 0.08 -0.04 2.12 2.12 1x5tA8 VAL 31 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 1x5tA8 VAL 31 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1x5tA8 ILE 32 H -0.25 0.18 0.14 -0.55 8.25 7.78 1x5tA8 ILE 32 HA -0.41 0.13 0.75 -0.75 4.18 3.89 1x5tA8 ILE 32 HB -0.54 -0.01 0.01 -0.04 1.89 1.30 1x5tA8 ILE 32 HG12 -0.67 -0.02 -0.14 -0.04 1.49 0.62 1x5tA8 ILE 32 HG13 -0.60 0.02 -0.14 -0.04 1.21 0.44 1x5tA8 ILE 32 HG23 -0.22 -0.05 -0.19 -0.04 0.93 0.44 1x5tA8 ILE 32 HD13 -0.93 0.04 0.04 -0.04 0.88 -0.01 1x5tA8 LEU 33 H -0.14 0.49 0.20 -0.55 8.37 8.38 1x5tA8 LEU 33 HA -0.01 0.06 0.43 -0.75 4.35 4.09 1x5tA8 LEU 33 HB2 -0.04 0.08 0.07 -0.04 1.64 1.71 1x5tA8 LEU 33 HB3 -0.01 -0.09 -0.03 -0.04 1.64 1.47 1x5tA8 LEU 33 HG 0.01 -0.05 -0.64 -0.04 1.64 0.92 1x5tA8 LEU 33 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 1x5tA8 LEU 33 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 1x5tA8 GLN 34 H -0.05 0.20 0.07 -0.55 8.47 8.14 1x5tA8 GLN 34 HA 0.03 0.14 0.71 -0.75 4.36 4.48 1x5tA8 GLN 34 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1x5tA8 GLN 34 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1x5tA8 GLN 34 HG2 -0.00 -0.04 -0.65 -0.04 2.40 1.67 1x5tA8 GLN 34 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.30 1x5tA8 GLN 34 HE21 0.00 -0.30 0.08 -0.04 6.97 6.71 1x5tA8 GLN 34 HE22 0.01 0.03 0.05 -0.04 7.69 7.74 1x5tA8 THR 35 H 0.04 0.10 0.10 -0.55 8.28 7.96 1x5tA8 THR 35 HA 0.12 0.03 0.35 -0.75 4.39 4.13 1x5tA8 THR 35 HB 0.01 -0.03 0.07 -0.04 4.32 4.34 1x5tA8 THR 35 HG23 0.01 0.05 -0.04 -0.04 1.22 1.19 1x5tA8 PRO 36 HA -0.05 0.11 0.62 -0.51 4.44 4.61 1x5tA8 PRO 36 HB2 -0.10 0.02 -0.05 -0.04 2.28 2.10 1x5tA8 PRO 36 HB3 -0.16 -0.01 0.11 -0.04 2.02 1.92 1x5tA8 PRO 36 HG2 -0.02 -0.06 0.10 -0.04 2.03 2.01 1x5tA8 PRO 36 HG3 -0.04 0.01 0.04 -0.04 2.03 1.99 1x5tA8 PRO 36 HD2 0.09 0.03 0.21 -0.04 3.68 3.96 1x5tA8 PRO 36 HD3 0.07 0.12 0.15 -0.04 3.65 3.95 1x5tA8 LYS 37 H 0.00 0.53 0.37 -0.55 8.42 8.76 1x5tA8 LYS 37 HA -0.00 0.16 0.98 -0.75 4.32 4.70 1x5tA8 LYS 37 HB2 0.09 -0.02 0.17 -0.04 1.87 2.07 1x5tA8 LYS 37 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.80 1x5tA8 LYS 37 HG2 0.01 0.07 -0.11 -0.04 1.46 1.38 1x5tA8 LYS 37 HG3 0.02 0.06 -0.07 -0.04 1.46 1.43 1x5tA8 LYS 37 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1x5tA8 LYS 37 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1x5tA8 LYS 37 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1x5tA8 LYS 37 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1x5tA8 ILE 38 H -0.03 0.22 0.17 -0.55 8.25 8.06 1x5tA8 ILE 38 HA -0.10 0.11 1.10 -0.75 4.18 4.53 1x5tA8 ILE 38 HB -0.06 -0.03 0.07 -0.04 1.89 1.82 1x5tA8 ILE 38 HG12 -0.10 0.05 -0.21 -0.04 1.49 1.18 1x5tA8 ILE 38 HG13 -0.07 -0.07 -0.42 -0.04 1.21 0.61 1x5tA8 ILE 38 HG23 -0.12 0.03 -0.09 -0.04 0.93 0.71 1x5tA8 ILE 38 HD13 -0.06 0.00 -0.22 -0.04 0.88 0.57 1x5tA8 MET 39 H -0.21 0.45 0.37 -0.55 8.47 8.52 1x5tA8 MET 39 HA -0.09 0.07 0.54 -0.75 4.52 4.29 1x5tA8 MET 39 HB2 -0.73 -0.07 0.26 -0.04 2.15 1.56 1x5tA8 MET 39 HB3 -0.32 0.04 0.14 -0.04 2.03 1.85 1x5tA8 MET 39 HG2 -0.23 0.12 0.08 -0.04 2.63 2.56 1x5tA8 MET 39 HG3 -0.10 -0.01 0.04 -0.04 2.56 2.44 1x5tA8 MET 39 HE3 0.24 -0.02 -0.16 -0.04 2.10 2.12 1x5tA8 ARG 40 H -0.08 0.22 0.28 -0.55 8.46 8.33 1x5tA8 ARG 40 HA -0.09 0.02 0.89 -0.75 4.34 4.41 1x5tA8 ARG 40 HB2 -0.04 -0.00 -0.07 -0.04 1.90 1.75 1x5tA8 ARG 40 HB3 -0.04 -0.01 -0.12 -0.04 1.80 1.59 1x5tA8 ARG 40 HG2 -0.05 -0.02 -0.21 -0.04 1.67 1.34 1x5tA8 ARG 40 HG3 -0.07 0.08 -0.75 -0.04 1.67 0.89 1x5tA8 ARG 40 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1x5tA8 ARG 40 HD3 -0.03 0.01 -0.12 -0.04 3.22 3.04 1x5tA8 ASP 41 H -0.03 0.63 0.21 -0.55 8.40 8.66 1x5tA8 ASP 41 HA -0.01 0.27 0.95 -0.75 4.63 5.08 1x5tA8 ASP 41 HB2 -0.01 -0.15 0.30 -0.04 2.71 2.80 1x5tA8 ASP 41 HB3 -0.00 -0.15 0.15 -0.04 2.70 2.66 1x5tA8 PRO 42 HA -0.00 0.12 0.36 -0.51 4.44 4.41 1x5tA8 PRO 42 HB2 0.00 0.06 0.09 -0.04 2.28 2.39 1x5tA8 PRO 42 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1x5tA8 PRO 42 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1x5tA8 PRO 42 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1x5tA8 PRO 42 HD2 0.01 0.06 0.31 -0.04 3.68 4.02 1x5tA8 PRO 42 HD3 -0.00 0.33 0.24 -0.04 3.65 4.18 1x5tA8 ASP 43 H -0.00 -0.11 -0.77 -0.55 8.40 6.96 1x5tA8 ASP 43 HA 0.00 0.23 0.76 -0.75 4.63 4.87 1x5tA8 ASP 43 HB2 0.00 -0.09 0.09 -0.04 2.71 2.68 1x5tA8 ASP 43 HB3 0.00 0.06 0.02 -0.04 2.70 2.75 1x5tA8 THR 44 H -0.00 -0.03 0.08 -0.55 8.28 7.78 1x5tA8 THR 44 HA -0.00 0.25 0.83 -0.75 4.39 4.72 1x5tA8 THR 44 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1x5tA8 THR 44 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 1x5tA8 GLY 45 H -0.01 0.21 0.09 -0.55 8.43 8.18 1x5tA8 GLY 45 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 1x5tA8 GLY 45 HA3 -0.01 0.09 0.47 -0.51 4.01 4.05 1x5tA8 ASN 46 H -0.02 0.01 0.13 -0.55 8.53 8.11 1x5tA8 ASN 46 HA -0.02 0.25 0.95 -0.75 4.76 5.18 1x5tA8 ASN 46 HB2 -0.01 0.07 -0.12 -0.04 2.88 2.77 1x5tA8 ASN 46 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.67 1x5tA8 ASN 46 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.88 1x5tA8 ASN 46 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1x5tA8 SER 47 H -0.03 0.17 0.15 -0.55 8.46 8.21 1x5tA8 SER 47 HA -0.07 0.05 0.48 -0.75 4.49 4.20 1x5tA8 SER 47 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 1x5tA8 SER 47 HB3 -0.07 0.03 -0.04 -0.04 3.93 3.81 1x5tA8 LYS 48 H -0.14 0.61 0.29 -0.55 8.42 8.63 1x5tA8 LYS 48 HA -0.08 0.06 0.37 -0.75 4.32 3.93 1x5tA8 LYS 48 HB2 -0.39 0.08 -0.12 -0.04 1.87 1.40 1x5tA8 LYS 48 HB3 -0.53 -0.05 -0.01 -0.04 1.79 1.16 1x5tA8 LYS 48 HG2 -0.10 -0.11 -0.45 -0.04 1.46 0.75 1x5tA8 LYS 48 HG3 -0.20 -0.03 -0.11 -0.04 1.46 1.08 1x5tA8 LYS 48 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1x5tA8 LYS 48 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1x5tA8 LYS 48 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1x5tA8 LYS 48 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1x5tA8 GLY 49 H -0.28 0.14 0.07 -0.55 8.43 7.82 1x5tA8 GLY 49 HA2 -0.04 0.22 0.28 -0.51 4.01 3.96 1x5tA8 GLY 49 HA3 0.05 0.13 0.56 -0.51 4.01 4.24 1x5tA8 TYR 50 H -0.57 0.08 0.19 -0.55 8.29 7.44 1x5tA8 TYR 50 HA -0.22 0.24 1.15 -0.75 4.56 4.98 1x5tA8 TYR 50 HB2 -0.16 0.13 0.09 -0.04 3.06 3.07 1x5tA8 TYR 50 HB3 -0.02 -0.07 0.10 -0.04 2.98 2.96 1x5tA8 TYR 50 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.00 1x5tA8 TYR 50 HE2 0.06 0.04 -0.04 -0.04 6.85 6.87 1x5tA8 ALA 51 H -0.32 0.86 0.45 -0.55 8.40 8.85 1x5tA8 ALA 51 HA -0.22 0.03 1.05 -0.75 4.34 4.45 1x5tA8 ALA 51 HB3 -0.17 0.04 -0.03 -0.04 1.41 1.21 1x5tA8 PHE 52 H 0.00 0.77 0.43 -0.55 8.34 8.99 1x5tA8 PHE 52 HA 0.01 0.19 1.17 -0.75 4.62 5.23 1x5tA8 PHE 52 HB2 0.01 -0.01 0.16 -0.04 3.15 3.27 1x5tA8 PHE 52 HB3 0.01 0.01 0.03 -0.04 3.06 3.08 1x5tA8 PHE 52 HD2 0.12 0.03 0.03 -0.04 7.28 7.42 1x5tA8 PHE 52 HE2 0.18 -0.02 -0.03 -0.04 7.38 7.47 1x5tA8 PHE 52 HZ 0.04 0.01 -0.04 -0.04 7.32 7.28 1x5tA8 ILE 53 H 0.15 0.60 0.38 -0.55 8.25 8.82 1x5tA8 ILE 53 HA -0.07 0.13 0.83 -0.75 4.18 4.32 1x5tA8 ILE 53 HB -0.17 -0.00 -0.07 -0.04 1.89 1.60 1x5tA8 ILE 53 HG12 -0.21 0.10 -0.15 -0.04 1.49 1.19 1x5tA8 ILE 53 HG13 -0.23 -0.08 -0.63 -0.04 1.21 0.23 1x5tA8 ILE 53 HG23 -0.37 -0.03 -0.08 -0.04 0.93 0.41 1x5tA8 ILE 53 HD13 -0.70 -0.00 -0.19 -0.04 0.88 -0.06 1x5tA8 ASN 54 H -0.12 0.26 0.17 -0.55 8.53 8.29 1x5tA8 ASN 54 HA 0.04 0.09 1.02 -0.75 4.76 5.15 1x5tA8 ASN 54 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.87 1x5tA8 ASN 54 HB3 -0.02 0.18 -0.05 -0.04 2.79 2.85 1x5tA8 ASN 54 HD21 -0.02 0.23 -0.18 -0.04 7.03 7.01 1x5tA8 ASN 54 HD22 -0.02 -0.11 -0.23 -0.04 7.74 7.33 1x5tA8 PHE 55 H 0.20 0.23 0.11 -0.55 8.34 8.33 1x5tA8 PHE 55 HA -0.02 0.18 0.74 -0.75 4.62 4.77 1x5tA8 PHE 55 HB2 -0.03 0.07 0.04 -0.04 3.15 3.20 1x5tA8 PHE 55 HB3 0.00 -0.13 0.12 -0.04 3.06 3.00 1x5tA8 PHE 55 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 1x5tA8 PHE 55 HE2 0.15 -0.00 -0.24 -0.04 7.38 7.24 1x5tA8 PHE 55 HZ 0.30 0.04 -0.16 -0.04 7.32 7.47 1x5tA8 ALA 56 H 0.24 0.26 0.21 -0.55 8.40 8.56 1x5tA8 ALA 56 HA 0.06 0.16 0.60 -0.75 4.34 4.41 1x5tA8 ALA 56 HB3 0.08 0.00 0.02 -0.04 1.41 1.48 1x5tA8 SER 57 H 0.15 0.04 0.14 -0.55 8.46 8.24 1x5tA8 SER 57 HA 0.18 0.29 0.93 -0.75 4.49 5.13 1x5tA8 SER 57 HB2 0.13 0.04 0.12 -0.04 3.95 4.19 1x5tA8 SER 57 HB3 0.10 0.08 0.02 -0.04 3.93 4.10 1x5tA8 PHE 58 H 0.50 0.22 0.14 -0.55 8.34 8.66 1x5tA8 PHE 58 HA 0.11 0.17 0.39 -0.75 4.62 4.54 1x5tA8 PHE 58 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1x5tA8 PHE 58 HB3 0.06 0.05 -0.00 -0.04 3.06 3.13 1x5tA8 PHE 58 HD2 0.01 -0.03 0.06 -0.04 7.28 7.29 1x5tA8 PHE 58 HE2 -0.03 0.03 0.00 -0.04 7.38 7.34 1x5tA8 PHE 58 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1x5tA8 ASP 59 H 0.18 0.11 -0.08 -0.55 8.40 8.06 1x5tA8 ASP 59 HA 0.07 0.09 0.33 -0.75 4.63 4.36 1x5tA8 ASP 59 HB2 0.06 -0.06 0.06 -0.04 2.71 2.73 1x5tA8 ASP 59 HB3 0.03 0.09 -0.04 -0.04 2.70 2.74 1x5tA8 ALA 60 H 0.00 0.08 -0.50 -0.55 8.40 7.43 1x5tA8 ALA 60 HA -0.18 0.10 0.32 -0.75 4.34 3.83 1x5tA8 ALA 60 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.21 1x5tA8 SER 61 H -0.20 0.35 -0.11 -0.55 8.46 7.96 1x5tA8 SER 61 HA -0.47 -0.02 0.32 -0.75 4.49 3.56 1x5tA8 SER 61 HB2 -0.06 0.04 0.06 -0.04 3.95 3.95 1x5tA8 SER 61 HB3 0.03 0.14 0.14 -0.04 3.93 4.21 1x5tA8 ASP 62 H -0.07 0.37 -0.40 -0.55 8.40 7.76 1x5tA8 ASP 62 HA -0.06 0.02 0.37 -0.75 4.63 4.21 1x5tA8 ASP 62 HB2 0.06 -0.05 0.06 -0.04 2.71 2.74 1x5tA8 ASP 62 HB3 -0.02 0.11 0.11 -0.04 2.70 2.86 1x5tA8 ALA 63 H -0.14 0.49 -0.04 -0.55 8.40 8.17 1x5tA8 ALA 63 HA -0.09 0.02 0.36 -0.75 4.34 3.88 1x5tA8 ALA 63 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 1x5tA8 ALA 64 H -0.41 0.43 -0.17 -0.55 8.40 7.70 1x5tA8 ALA 64 HA -1.02 -0.06 0.44 -0.75 4.34 2.95 1x5tA8 ALA 64 HB3 -0.38 0.04 0.05 -0.04 1.41 1.08 1x5tA8 ILE 65 H -0.25 0.50 -0.04 -0.55 8.25 7.91 1x5tA8 ILE 65 HA -0.13 -0.04 0.31 -0.75 4.18 3.57 1x5tA8 ILE 65 HB -0.13 0.10 0.08 -0.04 1.89 1.89 1x5tA8 ILE 65 HG12 -0.18 -0.05 -0.22 -0.04 1.49 1.00 1x5tA8 ILE 65 HG13 -0.25 0.00 0.05 -0.04 1.21 0.98 1x5tA8 ILE 65 HG23 -0.05 0.01 0.04 -0.04 0.93 0.89 1x5tA8 ILE 65 HD13 -0.60 -0.03 -0.11 -0.04 0.88 0.10 1x5tA8 GLU 66 H -0.17 0.24 -1.00 -0.55 8.60 7.12 1x5tA8 GLU 66 HA -0.06 0.03 0.60 -0.75 4.29 4.11 1x5tA8 GLU 66 HB2 -0.07 0.10 0.08 -0.04 2.09 2.16 1x5tA8 GLU 66 HB3 -0.08 0.06 0.17 -0.04 1.99 2.10 1x5tA8 GLU 66 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1x5tA8 GLU 66 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 1x5tA8 ALA 67 H -0.21 0.46 0.26 -0.55 8.40 8.35 1x5tA8 ALA 67 HA -0.05 0.19 0.86 -0.75 4.34 4.58 1x5tA8 ALA 67 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.38 1x5tA8 MET 68 H -0.47 0.11 0.29 -0.55 8.47 7.84 1x5tA8 MET 68 HA -0.16 -0.01 0.33 -0.75 4.52 3.92 1x5tA8 MET 68 HB2 -0.50 -0.09 0.05 -0.04 2.15 1.57 1x5tA8 MET 68 HB3 -0.27 -0.04 -0.16 -0.04 2.03 1.52 1x5tA8 MET 68 HG2 -0.74 0.02 0.07 -0.04 2.63 1.94 1x5tA8 MET 68 HG3 -1.04 -0.04 0.03 -0.04 2.56 1.46 1x5tA8 MET 68 HE3 0.04 0.00 -0.04 -0.04 2.10 2.07 1x5tA8 ASN 69 H -0.15 0.41 -0.64 -0.55 8.53 7.61 1x5tA8 ASN 69 HA -0.04 -0.34 0.42 -0.75 4.76 4.04 1x5tA8 ASN 69 HB2 -0.06 -0.10 0.24 -0.04 2.88 2.92 1x5tA8 ASN 69 HB3 -0.05 0.20 0.07 -0.04 2.79 2.97 1x5tA8 ASN 69 HD21 -0.02 0.18 0.18 -0.04 7.03 7.33 1x5tA8 ASN 69 HD22 0.01 -0.12 0.08 -0.04 7.74 7.66 1x5tA8 GLY 70 H -0.02 0.40 0.51 -0.55 8.43 8.78 1x5tA8 GLY 70 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 1x5tA8 GLY 70 HA3 0.02 0.14 0.89 -0.51 4.01 4.54 1x5tA8 GLN 71 H -0.01 0.46 -0.11 -0.55 8.47 8.26 1x5tA8 GLN 71 HA 0.05 -0.05 0.31 -0.75 4.36 3.93 1x5tA8 GLN 71 HB2 -0.03 0.08 0.19 -0.04 2.15 2.35 1x5tA8 GLN 71 HB3 0.03 -0.06 -0.12 -0.04 2.02 1.83 1x5tA8 GLN 71 HG2 0.00 0.29 -0.27 -0.04 2.40 2.38 1x5tA8 GLN 71 HG3 0.04 -0.10 -0.11 -0.04 2.39 2.18 1x5tA8 GLN 71 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 1x5tA8 GLN 71 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 1x5tA8 TYR 72 H 0.16 0.08 0.17 -0.55 8.29 8.15 1x5tA8 TYR 72 HA 0.01 0.08 0.57 -0.75 4.56 4.47 1x5tA8 TYR 72 HB2 0.00 0.03 0.18 -0.04 3.06 3.23 1x5tA8 TYR 72 HB3 0.01 -0.06 0.20 -0.04 2.98 3.09 1x5tA8 TYR 72 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 1x5tA8 TYR 72 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1x5tA8 LEU 73 H -0.16 0.37 0.23 -0.55 8.37 8.26 1x5tA8 LEU 73 HA 0.01 0.09 0.60 -0.75 4.35 4.29 1x5tA8 LEU 73 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 1x5tA8 LEU 73 HB3 -0.06 0.26 0.13 -0.04 1.64 1.93 1x5tA8 LEU 73 HG 0.00 -0.11 0.11 -0.04 1.64 1.60 1x5tA8 LEU 73 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1x5tA8 LEU 73 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 1x5tA8 CYS 74 H -0.01 0.10 0.10 -0.55 8.50 8.14 1x5tA8 CYS 74 HA 0.01 0.01 0.32 -0.75 4.58 4.16 1x5tA8 CYS 74 HB2 -0.01 -0.06 0.13 -0.04 2.97 2.99 1x5tA8 CYS 74 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1x5tA8 ASN 75 H 0.00 0.06 0.16 -0.55 8.53 8.20 1x5tA8 ASN 75 HA -0.05 -0.01 0.35 -0.75 4.76 4.30 1x5tA8 ASN 75 HB2 -0.02 0.06 0.05 -0.04 2.88 2.94 1x5tA8 ASN 75 HB3 0.02 -0.01 0.17 -0.04 2.79 2.92 1x5tA8 ASN 75 HD21 0.10 0.03 0.05 -0.04 7.03 7.18 1x5tA8 ASN 75 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 1x5tA8 ARG 76 H -0.43 0.59 -0.35 -0.55 8.46 7.72 1x5tA8 ARG 76 HA -0.20 0.06 0.42 -0.75 4.34 3.87 1x5tA8 ARG 76 HB2 -0.10 -0.08 -0.28 -0.04 1.90 1.40 1x5tA8 ARG 76 HB3 -0.09 0.16 -0.17 -0.04 1.80 1.66 1x5tA8 ARG 76 HG2 -0.07 0.02 0.25 -0.04 1.67 1.84 1x5tA8 ARG 76 HG3 -0.06 0.08 -0.12 -0.04 1.67 1.53 1x5tA8 ARG 76 HD2 -0.04 -0.14 -0.55 -0.04 3.22 2.45 1x5tA8 ARG 76 HD3 -0.04 -0.03 -0.24 -0.04 3.22 2.88 1x5tA8 PRO 77 HA -0.16 0.07 0.56 -0.51 4.44 4.39 1x5tA8 PRO 77 HB2 0.00 0.08 0.10 -0.04 2.28 2.42 1x5tA8 PRO 77 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1x5tA8 PRO 77 HG2 -0.03 0.02 0.15 -0.04 2.03 2.12 1x5tA8 PRO 77 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1x5tA8 PRO 77 HD2 -0.13 0.10 0.15 -0.04 3.68 3.76 1x5tA8 PRO 77 HD3 -0.34 0.07 0.08 -0.04 3.65 3.41 1x5tA8 ILE 78 H -0.05 0.21 0.39 -0.55 8.25 8.25 1x5tA8 ILE 78 HA -0.03 0.37 0.64 -0.75 4.18 4.41 1x5tA8 ILE 78 HB 0.01 -0.13 0.05 -0.04 1.89 1.78 1x5tA8 ILE 78 HG12 -0.00 0.25 0.16 -0.04 1.49 1.85 1x5tA8 ILE 78 HG13 0.00 -0.02 -0.23 -0.04 1.21 0.93 1x5tA8 ILE 78 HG23 -0.00 0.06 0.00 -0.04 0.93 0.95 1x5tA8 ILE 78 HD13 0.09 -0.05 -0.06 -0.04 0.88 0.81 1x5tA8 THR 79 H -0.04 0.26 0.28 -0.55 8.28 8.23 1x5tA8 THR 79 HA 0.00 0.10 0.88 -0.75 4.39 4.62 1x5tA8 THR 79 HB 0.02 0.13 -0.10 -0.04 4.32 4.33 1x5tA8 THR 79 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 1x5tA8 VAL 80 H -0.00 0.18 0.10 -0.55 8.24 7.96 1x5tA8 VAL 80 HA 0.02 0.38 1.02 -0.75 4.13 4.80 1x5tA8 VAL 80 HB -0.07 0.01 -0.06 -0.04 2.12 1.96 1x5tA8 VAL 80 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 1x5tA8 VAL 80 HG23 0.01 0.02 -0.42 -0.04 0.95 0.51 1x5tA8 SER 81 H 0.13 0.50 0.27 -0.55 8.46 8.82 1x5tA8 SER 81 HA 0.04 0.11 0.68 -0.75 4.49 4.56 1x5tA8 SER 81 HB2 0.29 -0.02 -0.10 -0.04 3.95 4.08 1x5tA8 SER 81 HB3 0.19 0.03 -0.06 -0.04 3.93 4.04 1x5tA8 TYR 82 H 0.11 0.18 0.11 -0.55 8.29 8.13 1x5tA8 TYR 82 HA 0.10 0.10 0.42 -0.75 4.56 4.43 1x5tA8 TYR 82 HB2 0.08 -0.02 0.12 -0.04 3.06 3.21 1x5tA8 TYR 82 HB3 0.07 0.05 -0.10 -0.04 2.98 2.96 1x5tA8 TYR 82 HD2 0.04 0.08 0.03 -0.04 7.15 7.26 1x5tA8 TYR 82 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1x5tA8 ALA 83 H 0.24 0.06 0.00 -0.55 8.40 8.15 1x5tA8 ALA 83 HA 0.13 0.00 0.32 -0.75 4.34 4.04 1x5tA8 ALA 83 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1x5tA8 PHE 84 H 0.26 0.02 0.18 -0.55 8.34 8.26 1x5tA8 PHE 84 HA 0.03 0.03 0.37 -0.75 4.62 4.29 1x5tA8 PHE 84 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.06 1x5tA8 PHE 84 HB3 -0.01 0.04 0.11 -0.04 3.06 3.15 1x5tA8 PHE 84 HD2 -0.11 0.01 -0.08 -0.04 7.28 7.06 1x5tA8 PHE 84 HE2 -0.38 -0.00 -0.04 -0.04 7.38 6.92 1x5tA8 PHE 84 HZ -0.20 -0.00 -0.03 -0.04 7.32 7.05 1x5tA8 LYS 85 H 0.10 0.16 0.11 -0.55 8.42 8.23 1x5tA8 LYS 85 HA -0.02 0.04 0.57 -0.75 4.32 4.16 1x5tA8 LYS 85 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.76 1x5tA8 LYS 85 HB3 -0.03 -0.03 -0.09 -0.04 1.79 1.59 1x5tA8 LYS 85 HG2 -0.14 -0.04 0.10 -0.04 1.46 1.34 1x5tA8 LYS 85 HG3 -0.19 0.22 -0.30 -0.04 1.46 1.15 1x5tA8 LYS 85 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.43 1x5tA8 LYS 85 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.46 1x5tA8 LYS 85 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1x5tA8 LYS 85 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.83 1x5tA8 LYS 86 H 0.04 0.17 0.09 -0.55 8.42 8.16 1x5tA8 LYS 86 HA 0.03 0.12 0.84 -0.75 4.32 4.56 1x5tA8 LYS 86 HB2 0.05 -0.04 0.06 -0.04 1.87 1.90 1x5tA8 LYS 86 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 1x5tA8 LYS 86 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1x5tA8 LYS 86 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.41 1x5tA8 LYS 86 HD2 0.01 0.07 -0.38 -0.04 1.69 1.35 1x5tA8 LYS 86 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1x5tA8 LYS 86 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1x5tA8 LYS 86 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1x5tA8 ASP 87 H 0.01 0.16 0.19 -0.55 8.40 8.21 1x5tA8 ASP 87 HA -0.00 0.16 0.85 -0.75 4.63 4.88 1x5tA8 ASP 87 HB2 -0.00 0.00 -0.01 -0.04 2.71 2.67 1x5tA8 ASP 87 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1x5tA8 SER 88 H -0.00 0.08 0.14 -0.55 8.46 8.14 1x5tA8 SER 88 HA 0.00 0.14 0.55 -0.75 4.49 4.43 1x5tA8 SER 88 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1x5tA8 SER 88 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1x5tA8 LYS 89 H 0.00 0.23 0.15 -0.55 8.42 8.24 1x5tA8 LYS 89 HA -0.00 0.12 0.88 -0.75 4.32 4.56 1x5tA8 LYS 89 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1x5tA8 LYS 89 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.69 1x5tA8 LYS 89 HG2 0.00 0.04 -0.56 -0.04 1.46 0.90 1x5tA8 LYS 89 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1x5tA8 LYS 89 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 1x5tA8 LYS 89 HD3 -0.00 0.11 0.04 -0.04 1.68 1.79 1x5tA8 LYS 89 HE2 0.00 0.04 -0.07 -0.04 2.99 2.91 1x5tA8 LYS 89 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1x5tA8 GLY 90 H -0.00 0.11 0.13 -0.55 8.43 8.12 1x5tA8 GLY 90 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 1x5tA8 GLY 90 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 1x5tA8 SER 91 H -0.00 -0.01 0.10 -0.55 8.46 8.00 1x5tA8 SER 91 HA -0.00 0.02 0.31 -0.75 4.49 4.07 1x5tA8 SER 91 HB2 -0.00 0.16 -0.02 -0.04 3.95 4.05 1x5tA8 SER 91 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 1x5tA8 GLY 92 H -0.00 -0.05 -0.15 -0.55 8.43 7.68 1x5tA8 GLY 92 HA2 -0.00 0.20 0.67 -0.51 4.01 4.36 1x5tA8 GLY 92 HA3 -0.00 -0.02 0.25 -0.51 4.01 3.72 1x5tA8 PRO 93 HA -0.00 0.08 0.40 -0.51 4.44 4.40 1x5tA8 PRO 93 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 1x5tA8 PRO 93 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1x5tA8 PRO 93 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 1x5tA8 PRO 93 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1x5tA8 PRO 93 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1x5tA8 PRO 93 HD3 -0.00 0.22 0.24 -0.04 3.65 4.06 1x5tA8 SER 94 H -0.00 0.22 0.15 -0.55 8.46 8.28 1x5tA8 SER 94 HA -0.00 0.04 0.57 -0.75 4.49 4.35 1x5tA8 SER 94 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 1x5tA8 SER 94 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 1x5tA8 SER 95 H -0.00 0.09 0.11 -0.55 8.46 8.11 1x5tA8 SER 95 HA -0.00 -0.04 0.35 -0.75 4.49 4.04 1x5tA8 SER 95 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1x5tA8 SER 95 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1x5tA8 GLY 96 H -0.00 0.01 0.10 -0.55 8.43 7.99 1x5tA8 GLY 96 HA2 -0.00 0.20 0.36 -0.51 4.01 4.06 1x5tA8 GLY 96 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75