============================================================================= 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 2.832 2.970 10.390 -99.200 -91.000 TYR 23 0.840 2.527 -3.331 -7.538 -99.200 -91.000 PHE 26 1.000 -0.940 -3.812 1.803 -99.200 -91.000 PHE 29 1.000 -7.097 -5.450 -0.067 -99.200 -91.000 TYR 50 0.840 8.570 1.288 11.267 -99.200 -91.000 PHE 52 1.000 5.494 4.969 6.640 -99.200 -91.000 PHE 55 1.000 -3.780 1.138 -1.855 -99.200 -91.000 PHE 58 1.000 -7.995 10.911 -0.844 -99.200 -91.000 TYR 72 0.840 -2.644 -14.711 11.568 -99.200 -91.000 TYR 82 0.840 -7.141 7.181 5.204 -99.200 -91.000 PHE 84 1.000 -2.767 14.582 5.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5tA4 GLY 1 HA2 0.01 0.01 0.15 -0.51 4.01 3.67 1x5tA4 GLY 1 HA3 0.01 -0.16 0.22 -0.51 4.01 3.57 1x5tA4 SER 2 H 0.00 -0.04 0.09 -0.55 8.46 7.97 1x5tA4 SER 2 HA -0.01 0.28 0.91 -0.75 4.49 4.91 1x5tA4 SER 2 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.87 1x5tA4 SER 2 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.88 1x5tA4 SER 3 H 0.00 -0.04 0.14 -0.55 8.46 8.02 1x5tA4 SER 3 HA 0.02 -0.04 0.36 -0.75 4.49 4.07 1x5tA4 SER 3 HB2 0.01 0.27 -0.31 -0.04 3.95 3.87 1x5tA4 SER 3 HB3 0.03 -0.04 0.30 -0.04 3.93 4.18 1x5tA4 GLY 4 H -0.00 -0.06 -0.09 -0.55 8.43 7.73 1x5tA4 GLY 4 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 1x5tA4 GLY 4 HA3 0.03 0.16 0.60 -0.51 4.01 4.29 1x5tA4 SER 5 H -0.03 0.11 0.08 -0.55 8.46 8.08 1x5tA4 SER 5 HA -0.10 0.23 0.79 -0.75 4.49 4.65 1x5tA4 SER 5 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1x5tA4 SER 5 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.82 1x5tA4 SER 6 H -0.16 0.19 0.12 -0.55 8.46 8.06 1x5tA4 SER 6 HA 0.02 0.18 0.66 -0.75 4.49 4.59 1x5tA4 SER 6 HB2 0.38 0.03 0.01 -0.04 3.95 4.33 1x5tA4 SER 6 HB3 -0.34 0.02 -0.00 -0.04 3.93 3.56 1x5tA4 GLY 7 H 0.06 -0.09 0.10 -0.55 8.43 7.95 1x5tA4 GLY 7 HA2 0.11 -0.01 0.51 -0.51 4.01 4.11 1x5tA4 GLY 7 HA3 0.16 0.14 0.30 -0.51 4.01 4.10 1x5tA4 ILE 8 H 0.11 0.76 0.39 -0.55 8.25 8.97 1x5tA4 ILE 8 HA 0.07 0.02 0.96 -0.75 4.18 4.47 1x5tA4 ILE 8 HB -0.02 0.03 -0.10 -0.04 1.89 1.76 1x5tA4 ILE 8 HG12 0.24 -0.02 -0.03 -0.04 1.49 1.64 1x5tA4 ILE 8 HG13 0.03 -0.06 0.09 -0.04 1.21 1.23 1x5tA4 ILE 8 HG23 -0.09 -0.03 -0.28 -0.04 0.93 0.49 1x5tA4 ILE 8 HD13 0.27 0.00 -0.16 -0.04 0.88 0.95 1x5tA4 PHE 9 H 0.08 0.44 0.15 -0.55 8.34 8.45 1x5tA4 PHE 9 HA -0.63 0.13 1.03 -0.75 4.62 4.39 1x5tA4 PHE 9 HB2 -0.35 -0.05 0.07 -0.04 3.15 2.78 1x5tA4 PHE 9 HB3 -0.15 0.23 0.16 -0.04 3.06 3.26 1x5tA4 PHE 9 HD2 -0.87 0.02 0.01 -0.04 7.28 6.40 1x5tA4 PHE 9 HE2 -0.05 -0.05 -0.07 -0.04 7.38 7.18 1x5tA4 PHE 9 HZ -0.26 -0.06 -0.08 -0.04 7.32 6.88 1x5tA4 ILE 10 H -0.63 0.60 0.42 -0.55 8.25 8.09 1x5tA4 ILE 10 HA -0.43 0.46 1.07 -0.75 4.18 4.52 1x5tA4 ILE 10 HB -0.22 -0.08 -0.04 -0.04 1.89 1.51 1x5tA4 ILE 10 HG12 0.02 0.01 -0.26 -0.04 1.49 1.22 1x5tA4 ILE 10 HG13 -0.19 -0.11 -0.57 -0.04 1.21 0.30 1x5tA4 ILE 10 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1x5tA4 ILE 10 HD13 -0.51 -0.01 -0.21 -0.04 0.88 0.10 1x5tA4 GLY 11 H -0.31 0.31 0.28 -0.55 8.43 8.17 1x5tA4 GLY 11 HA2 -0.09 0.06 0.98 -0.51 4.01 4.45 1x5tA4 GLY 11 HA3 -0.20 0.05 0.31 -0.51 4.01 3.66 1x5tA4 ASN 12 H 0.04 0.09 0.08 -0.55 8.53 8.19 1x5tA4 ASN 12 HA 0.01 0.01 0.31 -0.75 4.76 4.34 1x5tA4 ASN 12 HB2 -0.02 -0.12 -0.19 -0.04 2.88 2.52 1x5tA4 ASN 12 HB3 -0.03 0.24 0.16 -0.04 2.79 3.11 1x5tA4 ASN 12 HD21 -0.06 -0.05 -0.21 -0.04 7.03 6.67 1x5tA4 ASN 12 HD22 -0.05 -0.05 -0.02 -0.04 7.74 7.58 1x5tA4 LEU 13 H 0.01 0.66 0.07 -0.55 8.37 8.56 1x5tA4 LEU 13 HA -0.01 0.13 0.73 -0.75 4.35 4.45 1x5tA4 LEU 13 HB2 -0.01 0.04 -0.17 -0.04 1.64 1.46 1x5tA4 LEU 13 HB3 -0.01 0.01 -0.21 -0.04 1.64 1.40 1x5tA4 LEU 13 HG -0.02 0.09 -0.39 -0.04 1.64 1.28 1x5tA4 LEU 13 HD13 -0.05 -0.04 -0.27 -0.04 0.93 0.54 1x5tA4 LEU 13 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1x5tA4 ASP 14 H -0.02 0.11 0.06 -0.55 8.40 8.01 1x5tA4 ASP 14 HA -0.02 0.18 0.36 -0.75 4.63 4.41 1x5tA4 ASP 14 HB2 -0.03 0.22 0.09 -0.04 2.71 2.96 1x5tA4 ASP 14 HB3 -0.01 -0.22 0.04 -0.04 2.70 2.47 1x5tA4 PRO 15 HA -0.01 0.10 0.41 -0.51 4.44 4.43 1x5tA4 PRO 15 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 1x5tA4 PRO 15 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1x5tA4 PRO 15 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1x5tA4 PRO 15 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1x5tA4 PRO 15 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1x5tA4 PRO 15 HD3 -0.01 0.24 0.19 -0.04 3.65 4.03 1x5tA4 GLU 16 H -0.00 0.03 -0.67 -0.55 8.60 7.41 1x5tA4 GLU 16 HA -0.00 0.18 0.67 -0.75 4.29 4.38 1x5tA4 GLU 16 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1x5tA4 GLU 16 HB3 -0.00 0.00 -0.00 -0.04 1.99 1.95 1x5tA4 GLU 16 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 1x5tA4 GLU 16 HG3 0.01 -0.03 -0.30 -0.04 2.34 1.97 1x5tA4 ILE 17 H -0.00 0.36 -0.32 -0.55 8.25 7.74 1x5tA4 ILE 17 HA 0.01 0.07 0.66 -0.75 4.18 4.17 1x5tA4 ILE 17 HB 0.01 0.13 -0.05 -0.04 1.89 1.94 1x5tA4 ILE 17 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 1x5tA4 ILE 17 HG13 0.01 -0.08 -0.05 -0.04 1.21 1.04 1x5tA4 ILE 17 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.90 1x5tA4 ILE 17 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 1x5tA4 ASP 18 H 0.02 0.08 0.19 -0.55 8.40 8.14 1x5tA4 ASP 18 HA -0.00 0.30 0.79 -0.75 4.63 4.96 1x5tA4 ASP 18 HB2 0.00 -0.08 0.04 -0.04 2.71 2.64 1x5tA4 ASP 18 HB3 -0.00 -0.07 0.10 -0.04 2.70 2.68 1x5tA4 GLU 19 H -0.00 0.26 0.11 -0.55 8.60 8.42 1x5tA4 GLU 19 HA 0.00 0.08 0.28 -0.75 4.29 3.90 1x5tA4 GLU 19 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.10 1x5tA4 GLU 19 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 1x5tA4 GLU 19 HG2 -0.01 -0.07 0.10 -0.04 2.34 2.32 1x5tA4 GLU 19 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 1x5tA4 LYS 20 H -0.00 0.08 -0.24 -0.55 8.42 7.70 1x5tA4 LYS 20 HA -0.03 0.10 0.36 -0.75 4.32 3.99 1x5tA4 LYS 20 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.81 1x5tA4 LYS 20 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 1x5tA4 LYS 20 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 1x5tA4 LYS 20 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 1x5tA4 LYS 20 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 1x5tA4 LYS 20 HD3 -0.11 -0.00 0.03 -0.04 1.68 1.57 1x5tA4 LYS 20 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.88 1x5tA4 LYS 20 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1x5tA4 LEU 21 H 0.03 0.07 -0.22 -0.55 8.37 7.70 1x5tA4 LEU 21 HA 0.07 0.07 0.43 -0.75 4.35 4.16 1x5tA4 LEU 21 HB2 0.03 -0.01 0.17 -0.04 1.64 1.80 1x5tA4 LEU 21 HB3 0.05 -0.05 0.22 -0.04 1.64 1.81 1x5tA4 LEU 21 HG 0.07 -0.01 -0.10 -0.04 1.64 1.56 1x5tA4 LEU 21 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1x5tA4 LEU 21 HD23 0.04 0.00 0.03 -0.04 0.89 0.91 1x5tA4 LEU 22 H 0.06 0.44 0.01 -0.55 8.37 8.32 1x5tA4 LEU 22 HA 0.18 -0.01 0.26 -0.75 4.35 4.03 1x5tA4 LEU 22 HB2 -0.01 0.07 -0.00 -0.04 1.64 1.66 1x5tA4 LEU 22 HB3 -0.16 0.01 -0.13 -0.04 1.64 1.32 1x5tA4 LEU 22 HG 0.02 -0.05 -0.09 -0.04 1.64 1.48 1x5tA4 LEU 22 HD13 -0.05 -0.00 -0.26 -0.04 0.93 0.57 1x5tA4 LEU 22 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 1x5tA4 TYR 23 H 0.15 0.47 -0.56 -0.55 8.29 7.80 1x5tA4 TYR 23 HA -0.03 -0.01 0.35 -0.75 4.56 4.11 1x5tA4 TYR 23 HB2 -0.03 0.00 0.11 -0.04 3.06 3.09 1x5tA4 TYR 23 HB3 -0.01 0.23 0.22 -0.04 2.98 3.38 1x5tA4 TYR 23 HD2 -0.02 0.01 -0.18 -0.04 7.15 6.91 1x5tA4 TYR 23 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 1x5tA4 ASP 24 H 0.28 0.46 0.11 -0.55 8.40 8.70 1x5tA4 ASP 24 HA 0.17 0.03 0.48 -0.75 4.63 4.56 1x5tA4 ASP 24 HB2 0.16 0.01 0.16 -0.04 2.71 3.00 1x5tA4 ASP 24 HB3 0.10 0.02 0.20 -0.04 2.70 2.99 1x5tA4 THR 25 H 0.14 0.70 -0.05 -0.55 8.28 8.53 1x5tA4 THR 25 HA 0.02 0.00 0.33 -0.75 4.39 3.98 1x5tA4 THR 25 HB 0.33 0.06 -0.02 -0.04 4.32 4.65 1x5tA4 THR 25 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.03 1x5tA4 PHE 26 H 0.37 0.54 -0.43 -0.55 8.34 8.27 1x5tA4 PHE 26 HA 0.41 0.05 0.71 -0.75 4.62 5.03 1x5tA4 PHE 26 HB2 -0.04 0.19 0.05 -0.04 3.15 3.31 1x5tA4 PHE 26 HB3 0.20 -0.11 0.02 -0.04 3.06 3.13 1x5tA4 PHE 26 HD2 0.18 0.03 -0.07 -0.04 7.28 7.37 1x5tA4 PHE 26 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 1x5tA4 PHE 26 HZ -0.01 0.01 -0.13 -0.04 7.32 7.15 1x5tA4 SER 27 H 0.05 0.21 -0.28 -0.55 8.46 7.89 1x5tA4 SER 27 HA -0.10 0.13 0.55 -0.75 4.49 4.32 1x5tA4 SER 27 HB2 -0.26 0.07 0.07 -0.04 3.95 3.79 1x5tA4 SER 27 HB3 0.01 0.01 0.27 -0.04 3.93 4.17 1x5tA4 ALA 28 H -0.09 0.40 -0.09 -0.55 8.40 8.08 1x5tA4 ALA 28 HA -0.09 -0.01 0.28 -0.75 4.34 3.76 1x5tA4 ALA 28 HB3 -0.38 -0.02 0.04 -0.04 1.41 1.01 1x5tA4 PHE 29 H -0.44 0.08 -0.34 -0.55 8.34 7.10 1x5tA4 PHE 29 HA -0.01 -0.02 0.36 -0.75 4.62 4.19 1x5tA4 PHE 29 HB2 0.07 0.05 0.12 -0.04 3.15 3.36 1x5tA4 PHE 29 HB3 -0.08 -0.04 0.04 -0.04 3.06 2.93 1x5tA4 PHE 29 HD2 -0.06 0.04 0.04 -0.04 7.28 7.27 1x5tA4 PHE 29 HE2 -0.25 0.02 0.01 -0.04 7.38 7.12 1x5tA4 PHE 29 HZ -0.16 -0.01 -0.01 -0.04 7.32 7.11 1x5tA4 GLY 30 H 0.46 0.31 -0.01 -0.55 8.43 8.65 1x5tA4 GLY 30 HA2 0.14 0.19 0.82 -0.51 4.01 4.66 1x5tA4 GLY 30 HA3 0.27 -0.20 0.32 -0.51 4.01 3.88 1x5tA4 VAL 31 H 0.15 0.03 0.19 -0.55 8.24 8.07 1x5tA4 VAL 31 HA -0.02 0.18 0.75 -0.75 4.13 4.28 1x5tA4 VAL 31 HB 0.05 -0.09 0.15 -0.04 2.12 2.19 1x5tA4 VAL 31 HG13 0.01 0.07 -0.05 -0.04 0.97 0.96 1x5tA4 VAL 31 HG23 0.04 0.00 0.02 -0.04 0.95 0.98 1x5tA4 ILE 32 H -0.24 0.16 0.17 -0.55 8.25 7.79 1x5tA4 ILE 32 HA -0.41 0.10 0.71 -0.75 4.18 3.83 1x5tA4 ILE 32 HB -0.43 -0.03 0.01 -0.04 1.89 1.40 1x5tA4 ILE 32 HG12 -0.68 -0.02 -0.07 -0.04 1.49 0.68 1x5tA4 ILE 32 HG13 -0.57 0.07 -0.11 -0.04 1.21 0.55 1x5tA4 ILE 32 HG23 -0.17 0.00 -0.12 -0.04 0.93 0.60 1x5tA4 ILE 32 HD13 -0.72 0.05 -0.01 -0.04 0.88 0.15 1x5tA4 LEU 33 H -0.14 0.40 0.08 -0.55 8.37 8.16 1x5tA4 LEU 33 HA -0.02 0.16 0.45 -0.75 4.35 4.19 1x5tA4 LEU 33 HB2 -0.04 -0.10 -0.03 -0.04 1.64 1.43 1x5tA4 LEU 33 HB3 -0.02 -0.00 -0.11 -0.04 1.64 1.47 1x5tA4 LEU 33 HG -0.02 -0.07 -0.79 -0.04 1.64 0.71 1x5tA4 LEU 33 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1x5tA4 LEU 33 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 1x5tA4 GLN 34 H -0.04 0.14 0.07 -0.55 8.47 8.09 1x5tA4 GLN 34 HA 0.03 0.16 0.62 -0.75 4.36 4.42 1x5tA4 GLN 34 HB2 0.00 -0.01 -0.07 -0.04 2.15 2.04 1x5tA4 GLN 34 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1x5tA4 GLN 34 HG2 0.01 0.12 -0.08 -0.04 2.40 2.41 1x5tA4 GLN 34 HG3 -0.00 -0.15 -0.72 -0.04 2.39 1.48 1x5tA4 GLN 34 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 1x5tA4 GLN 34 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1x5tA4 THR 35 H 0.03 0.10 0.09 -0.55 8.28 7.95 1x5tA4 THR 35 HA 0.10 0.04 0.34 -0.75 4.39 4.12 1x5tA4 THR 35 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1x5tA4 THR 35 HG23 0.00 0.06 -0.04 -0.04 1.22 1.21 1x5tA4 PRO 36 HA -0.02 0.09 0.60 -0.51 4.44 4.59 1x5tA4 PRO 36 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.16 1x5tA4 PRO 36 HB3 -0.11 0.01 0.11 -0.04 2.02 1.99 1x5tA4 PRO 36 HG2 0.01 -0.10 0.07 -0.04 2.03 1.97 1x5tA4 PRO 36 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1x5tA4 PRO 36 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 1x5tA4 PRO 36 HD3 0.13 0.15 0.15 -0.04 3.65 4.04 1x5tA4 LYS 37 H 0.04 0.57 0.36 -0.55 8.42 8.83 1x5tA4 LYS 37 HA 0.01 0.16 0.98 -0.75 4.32 4.72 1x5tA4 LYS 37 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1x5tA4 LYS 37 HB3 0.00 -0.00 -0.04 -0.04 1.79 1.71 1x5tA4 LYS 37 HG2 0.00 0.11 -0.28 -0.04 1.46 1.26 1x5tA4 LYS 37 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1x5tA4 LYS 37 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 1x5tA4 LYS 37 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1x5tA4 LYS 37 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1x5tA4 LYS 37 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1x5tA4 ILE 38 H -0.00 0.23 0.15 -0.55 8.25 8.08 1x5tA4 ILE 38 HA 0.03 0.12 1.10 -0.75 4.18 4.68 1x5tA4 ILE 38 HB -0.02 -0.01 0.04 -0.04 1.89 1.85 1x5tA4 ILE 38 HG12 -0.02 0.04 -0.22 -0.04 1.49 1.26 1x5tA4 ILE 38 HG13 -0.01 -0.09 -0.48 -0.04 1.21 0.58 1x5tA4 ILE 38 HG23 -0.05 0.05 -0.13 -0.04 0.93 0.76 1x5tA4 ILE 38 HD13 -0.02 0.00 -0.22 -0.04 0.88 0.61 1x5tA4 MET 39 H -0.06 0.40 0.31 -0.55 8.47 8.58 1x5tA4 MET 39 HA -0.07 0.09 0.58 -0.75 4.52 4.36 1x5tA4 MET 39 HB2 -0.60 0.08 0.20 -0.04 2.15 1.79 1x5tA4 MET 39 HB3 -0.32 -0.00 -0.02 -0.04 2.03 1.64 1x5tA4 MET 39 HG2 0.16 0.02 -0.02 -0.04 2.63 2.75 1x5tA4 MET 39 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.52 1x5tA4 MET 39 HE3 -0.09 -0.02 -0.21 -0.04 2.10 1.74 1x5tA4 ARG 40 H -0.06 0.21 0.20 -0.55 8.46 8.26 1x5tA4 ARG 40 HA -0.07 -0.04 1.00 -0.75 4.34 4.48 1x5tA4 ARG 40 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.84 1x5tA4 ARG 40 HB3 -0.03 0.20 -0.14 -0.04 1.80 1.79 1x5tA4 ARG 40 HG2 -0.04 -0.01 -0.35 -0.04 1.67 1.23 1x5tA4 ARG 40 HG3 -0.04 -0.06 -0.35 -0.04 1.67 1.18 1x5tA4 ARG 40 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1x5tA4 ARG 40 HD3 -0.02 0.27 0.03 -0.04 3.22 3.46 1x5tA4 ASP 41 H -0.04 0.48 0.07 -0.55 8.40 8.37 1x5tA4 ASP 41 HA -0.01 0.11 0.42 -0.75 4.63 4.40 1x5tA4 ASP 41 HB2 -0.01 0.20 0.11 -0.04 2.71 2.97 1x5tA4 ASP 41 HB3 -0.00 -0.32 0.14 -0.04 2.70 2.48 1x5tA4 PRO 42 HA -0.00 0.15 0.40 -0.51 4.44 4.47 1x5tA4 PRO 42 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 1x5tA4 PRO 42 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1x5tA4 PRO 42 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1x5tA4 PRO 42 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1x5tA4 PRO 42 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1x5tA4 PRO 42 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1x5tA4 ASP 43 H 0.00 -0.12 -0.71 -0.55 8.40 7.03 1x5tA4 ASP 43 HA 0.00 0.24 0.81 -0.75 4.63 4.93 1x5tA4 ASP 43 HB2 0.01 -0.13 0.12 -0.04 2.71 2.66 1x5tA4 ASP 43 HB3 0.00 0.06 0.00 -0.04 2.70 2.73 1x5tA4 THR 44 H 0.00 0.01 0.06 -0.55 8.28 7.80 1x5tA4 THR 44 HA -0.00 0.21 0.67 -0.75 4.39 4.51 1x5tA4 THR 44 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1x5tA4 THR 44 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1x5tA4 GLY 45 H -0.01 0.14 -0.08 -0.55 8.43 7.93 1x5tA4 GLY 45 HA2 -0.01 0.18 0.24 -0.51 4.01 3.90 1x5tA4 GLY 45 HA3 -0.01 0.10 0.44 -0.51 4.01 4.03 1x5tA4 ASN 46 H -0.01 -0.07 -0.77 -0.55 8.53 7.13 1x5tA4 ASN 46 HA -0.01 0.10 0.39 -0.75 4.76 4.48 1x5tA4 ASN 46 HB2 -0.01 -0.08 -0.00 -0.04 2.88 2.75 1x5tA4 ASN 46 HB3 -0.01 0.08 0.03 -0.04 2.79 2.85 1x5tA4 ASN 46 HD21 -0.01 0.01 0.05 -0.04 7.03 7.05 1x5tA4 ASN 46 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1x5tA4 SER 47 H -0.02 0.13 0.14 -0.55 8.46 8.16 1x5tA4 SER 47 HA -0.05 0.04 0.38 -0.75 4.49 4.11 1x5tA4 SER 47 HB2 -0.03 0.05 0.10 -0.04 3.95 4.03 1x5tA4 SER 47 HB3 -0.02 -0.03 0.16 -0.04 3.93 4.00 1x5tA4 LYS 48 H -0.10 0.52 0.53 -0.55 8.42 8.82 1x5tA4 LYS 48 HA -0.05 -0.03 0.42 -0.75 4.32 3.91 1x5tA4 LYS 48 HB2 -0.17 -0.12 -0.41 -0.04 1.87 1.13 1x5tA4 LYS 48 HB3 -0.44 -0.09 0.18 -0.04 1.79 1.40 1x5tA4 LYS 48 HG2 -0.41 -0.02 -0.08 -0.04 1.46 0.90 1x5tA4 LYS 48 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.29 1x5tA4 LYS 48 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 1x5tA4 LYS 48 HD3 -0.04 0.00 -0.28 -0.04 1.68 1.33 1x5tA4 LYS 48 HE2 0.17 0.02 -0.06 -0.04 2.99 3.07 1x5tA4 LYS 48 HE3 0.18 0.02 -0.04 -0.04 2.99 3.11 1x5tA4 GLY 49 H -0.20 0.16 0.08 -0.55 8.43 7.93 1x5tA4 GLY 49 HA2 0.00 0.19 0.29 -0.51 4.01 3.98 1x5tA4 GLY 49 HA3 0.08 0.10 0.52 -0.51 4.01 4.20 1x5tA4 TYR 50 H -0.43 0.07 0.21 -0.55 8.29 7.60 1x5tA4 TYR 50 HA -0.05 0.16 1.05 -0.75 4.56 4.97 1x5tA4 TYR 50 HB2 0.16 0.25 0.24 -0.04 3.06 3.67 1x5tA4 TYR 50 HB3 0.08 -0.08 0.12 -0.04 2.98 3.06 1x5tA4 TYR 50 HD2 0.38 0.02 -0.11 -0.04 7.15 7.40 1x5tA4 TYR 50 HE2 0.16 0.02 -0.06 -0.04 6.85 6.93 1x5tA4 ALA 51 H 0.01 0.85 0.40 -0.55 8.40 9.10 1x5tA4 ALA 51 HA 0.26 0.00 0.88 -0.75 4.34 4.73 1x5tA4 ALA 51 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1x5tA4 PHE 52 H 0.27 0.81 0.43 -0.55 8.34 9.30 1x5tA4 PHE 52 HA 0.08 0.23 1.13 -0.75 4.62 5.31 1x5tA4 PHE 52 HB2 0.07 -0.03 0.11 -0.04 3.15 3.26 1x5tA4 PHE 52 HB3 0.08 0.00 0.03 -0.04 3.06 3.12 1x5tA4 PHE 52 HD2 0.18 -0.10 -0.28 -0.04 7.28 7.04 1x5tA4 PHE 52 HE2 0.28 0.00 -0.08 -0.04 7.38 7.55 1x5tA4 PHE 52 HZ -0.17 0.01 -0.04 -0.04 7.32 7.08 1x5tA4 ILE 53 H 0.04 0.62 0.34 -0.55 8.25 8.70 1x5tA4 ILE 53 HA -0.05 0.13 0.86 -0.75 4.18 4.36 1x5tA4 ILE 53 HB -0.21 -0.02 -0.04 -0.04 1.89 1.58 1x5tA4 ILE 53 HG12 -0.19 0.09 -0.15 -0.04 1.49 1.20 1x5tA4 ILE 53 HG13 -0.28 -0.07 -0.55 -0.04 1.21 0.27 1x5tA4 ILE 53 HG23 -0.36 0.03 -0.08 -0.04 0.93 0.49 1x5tA4 ILE 53 HD13 -0.76 0.00 -0.18 -0.04 0.88 -0.10 1x5tA4 ASN 54 H -0.09 0.28 0.19 -0.55 8.53 8.35 1x5tA4 ASN 54 HA 0.05 0.02 1.05 -0.75 4.76 5.12 1x5tA4 ASN 54 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 1x5tA4 ASN 54 HB3 -0.01 0.10 0.01 -0.04 2.79 2.85 1x5tA4 ASN 54 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 1x5tA4 ASN 54 HD22 0.05 0.07 -0.11 -0.04 7.74 7.72 1x5tA4 PHE 55 H 0.13 0.01 0.19 -0.55 8.34 8.12 1x5tA4 PHE 55 HA -0.04 0.27 0.97 -0.75 4.62 5.06 1x5tA4 PHE 55 HB2 -0.06 -0.09 0.02 -0.04 3.15 2.98 1x5tA4 PHE 55 HB3 -0.05 0.01 0.04 -0.04 3.06 3.02 1x5tA4 PHE 55 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.02 1x5tA4 PHE 55 HE2 0.12 0.04 -0.15 -0.04 7.38 7.36 1x5tA4 PHE 55 HZ 0.27 0.10 -0.04 -0.04 7.32 7.61 1x5tA4 ALA 56 H 0.16 0.51 0.26 -0.55 8.40 8.79 1x5tA4 ALA 56 HA -0.00 0.10 0.47 -0.75 4.34 4.16 1x5tA4 ALA 56 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1x5tA4 SER 57 H 0.06 0.04 0.06 -0.55 8.46 8.07 1x5tA4 SER 57 HA -0.21 0.41 0.82 -0.75 4.49 4.75 1x5tA4 SER 57 HB2 0.01 0.14 -0.14 -0.04 3.95 3.92 1x5tA4 SER 57 HB3 0.04 -0.19 0.02 -0.04 3.93 3.75 1x5tA4 PHE 58 H -0.19 0.32 0.16 -0.55 8.34 8.07 1x5tA4 PHE 58 HA 0.06 0.04 0.37 -0.75 4.62 4.34 1x5tA4 PHE 58 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 1x5tA4 PHE 58 HB3 0.10 0.04 0.04 -0.04 3.06 3.20 1x5tA4 PHE 58 HD2 0.07 -0.03 0.07 -0.04 7.28 7.35 1x5tA4 PHE 58 HE2 -0.05 0.07 0.01 -0.04 7.38 7.37 1x5tA4 PHE 58 HZ -0.07 0.01 -0.06 -0.04 7.32 7.16 1x5tA4 ASP 59 H 0.17 0.12 -0.17 -0.55 8.40 7.97 1x5tA4 ASP 59 HA 0.05 0.08 0.32 -0.75 4.63 4.32 1x5tA4 ASP 59 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 1x5tA4 ASP 59 HB3 0.04 -0.04 0.04 -0.04 2.70 2.69 1x5tA4 ALA 60 H -0.02 0.12 -0.30 -0.55 8.40 7.65 1x5tA4 ALA 60 HA -0.10 0.13 0.31 -0.75 4.34 3.92 1x5tA4 ALA 60 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 1x5tA4 SER 61 H -0.33 0.29 -0.13 -0.55 8.46 7.74 1x5tA4 SER 61 HA -0.82 -0.01 0.35 -0.75 4.49 3.25 1x5tA4 SER 61 HB2 -0.13 0.15 0.11 -0.04 3.95 4.03 1x5tA4 SER 61 HB3 -0.39 -0.05 -0.02 -0.04 3.93 3.42 1x5tA4 ASP 62 H -0.10 0.64 -0.21 -0.55 8.40 8.18 1x5tA4 ASP 62 HA -0.06 -0.03 0.29 -0.75 4.63 4.08 1x5tA4 ASP 62 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 1x5tA4 ASP 62 HB3 -0.04 0.16 0.08 -0.04 2.70 2.86 1x5tA4 ALA 63 H -0.18 0.43 -0.34 -0.55 8.40 7.76 1x5tA4 ALA 63 HA -0.13 0.04 0.43 -0.75 4.34 3.93 1x5tA4 ALA 63 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1x5tA4 ALA 64 H -0.47 0.37 -0.06 -0.55 8.40 7.69 1x5tA4 ALA 64 HA -0.97 -0.07 0.52 -0.75 4.34 3.06 1x5tA4 ALA 64 HB3 -0.37 0.02 0.10 -0.04 1.41 1.12 1x5tA4 ILE 65 H -0.28 0.54 0.03 -0.55 8.25 7.98 1x5tA4 ILE 65 HA -0.14 0.01 0.23 -0.75 4.18 3.53 1x5tA4 ILE 65 HB -0.15 0.08 -0.04 -0.04 1.89 1.73 1x5tA4 ILE 65 HG12 -0.21 -0.04 -0.19 -0.04 1.49 1.00 1x5tA4 ILE 65 HG13 -0.28 -0.05 -0.06 -0.04 1.21 0.78 1x5tA4 ILE 65 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1x5tA4 ILE 65 HD13 -0.82 -0.04 -0.11 -0.04 0.88 -0.13 1x5tA4 GLU 66 H -0.19 0.09 -1.14 -0.55 8.60 6.81 1x5tA4 GLU 66 HA -0.06 0.08 0.67 -0.75 4.29 4.22 1x5tA4 GLU 66 HB2 -0.08 0.14 0.12 -0.04 2.09 2.24 1x5tA4 GLU 66 HB3 -0.11 0.05 0.20 -0.04 1.99 2.09 1x5tA4 GLU 66 HG2 -0.04 -0.07 0.00 -0.04 2.34 2.19 1x5tA4 GLU 66 HG3 -0.04 -0.02 -0.10 -0.04 2.34 2.14 1x5tA4 ALA 67 H -0.22 0.60 0.26 -0.55 8.40 8.49 1x5tA4 ALA 67 HA -0.06 0.17 0.82 -0.75 4.34 4.51 1x5tA4 ALA 67 HB3 -0.07 -0.04 0.11 -0.04 1.41 1.37 1x5tA4 MET 68 H -0.46 0.12 0.33 -0.55 8.47 7.91 1x5tA4 MET 68 HA -0.16 -0.02 0.34 -0.75 4.52 3.93 1x5tA4 MET 68 HB2 -0.45 -0.11 0.10 -0.04 2.15 1.65 1x5tA4 MET 68 HB3 -0.25 -0.05 -0.12 -0.04 2.03 1.57 1x5tA4 MET 68 HG2 -0.67 0.02 0.08 -0.04 2.63 2.02 1x5tA4 MET 68 HG3 -0.88 -0.04 0.04 -0.04 2.56 1.64 1x5tA4 MET 68 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1x5tA4 ASN 69 H -0.15 0.41 -0.81 -0.55 8.53 7.43 1x5tA4 ASN 69 HA -0.06 -0.35 0.41 -0.75 4.76 4.00 1x5tA4 ASN 69 HB2 -0.07 -0.03 0.17 -0.04 2.88 2.91 1x5tA4 ASN 69 HB3 -0.07 0.19 -0.09 -0.04 2.79 2.79 1x5tA4 ASN 69 HD21 -0.03 0.15 0.16 -0.04 7.03 7.27 1x5tA4 ASN 69 HD22 -0.01 -0.11 0.09 -0.04 7.74 7.66 1x5tA4 GLY 70 H -0.03 0.51 0.38 -0.55 8.43 8.74 1x5tA4 GLY 70 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1x5tA4 GLY 70 HA3 0.01 0.14 0.83 -0.51 4.01 4.47 1x5tA4 GLN 71 H -0.02 0.30 -0.20 -0.55 8.47 8.00 1x5tA4 GLN 71 HA 0.05 -0.05 0.31 -0.75 4.36 3.91 1x5tA4 GLN 71 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 1x5tA4 GLN 71 HB3 0.02 -0.03 -0.12 -0.04 2.02 1.85 1x5tA4 GLN 71 HG2 -0.00 0.22 -0.31 -0.04 2.40 2.27 1x5tA4 GLN 71 HG3 0.07 -0.07 -0.10 -0.04 2.39 2.26 1x5tA4 GLN 71 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.91 1x5tA4 GLN 71 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1x5tA4 TYR 72 H 0.16 0.06 0.16 -0.55 8.29 8.12 1x5tA4 TYR 72 HA 0.00 0.09 0.57 -0.75 4.56 4.46 1x5tA4 TYR 72 HB2 0.00 0.01 0.18 -0.04 3.06 3.21 1x5tA4 TYR 72 HB3 0.00 -0.06 0.19 -0.04 2.98 3.07 1x5tA4 TYR 72 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1x5tA4 TYR 72 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 1x5tA4 LEU 73 H -0.17 0.35 0.27 -0.55 8.37 8.28 1x5tA4 LEU 73 HA -0.00 0.08 0.62 -0.75 4.35 4.29 1x5tA4 LEU 73 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1x5tA4 LEU 73 HB3 -0.07 0.30 0.14 -0.04 1.64 1.97 1x5tA4 LEU 73 HG 0.01 -0.12 0.12 -0.04 1.64 1.60 1x5tA4 LEU 73 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1x5tA4 LEU 73 HD23 0.08 0.01 0.01 -0.04 0.89 0.94 1x5tA4 CYS 74 H -0.01 0.09 0.10 -0.55 8.50 8.13 1x5tA4 CYS 74 HA -0.00 0.01 0.32 -0.75 4.58 4.16 1x5tA4 CYS 74 HB2 -0.01 -0.06 0.14 -0.04 2.97 3.00 1x5tA4 CYS 74 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1x5tA4 ASN 75 H -0.02 0.06 0.18 -0.55 8.53 8.20 1x5tA4 ASN 75 HA -0.07 -0.01 0.35 -0.75 4.76 4.27 1x5tA4 ASN 75 HB2 -0.01 0.01 -0.19 -0.04 2.88 2.65 1x5tA4 ASN 75 HB3 -0.00 0.01 0.22 -0.04 2.79 2.97 1x5tA4 ASN 75 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1x5tA4 ASN 75 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 1x5tA4 ARG 76 H -0.43 0.61 -0.38 -0.55 8.46 7.72 1x5tA4 ARG 76 HA -0.19 0.06 0.44 -0.75 4.34 3.89 1x5tA4 ARG 76 HB2 -0.09 -0.10 -0.27 -0.04 1.90 1.40 1x5tA4 ARG 76 HB3 -0.08 0.18 -0.17 -0.04 1.80 1.69 1x5tA4 ARG 76 HG2 -0.06 0.02 0.26 -0.04 1.67 1.85 1x5tA4 ARG 76 HG3 -0.05 0.07 -0.15 -0.04 1.67 1.50 1x5tA4 ARG 76 HD2 -0.03 -0.14 -0.53 -0.04 3.22 2.48 1x5tA4 ARG 76 HD3 -0.03 -0.01 -0.24 -0.04 3.22 2.90 1x5tA4 PRO 77 HA -0.14 0.05 0.57 -0.51 4.44 4.41 1x5tA4 PRO 77 HB2 0.00 0.09 0.08 -0.04 2.28 2.41 1x5tA4 PRO 77 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1x5tA4 PRO 77 HG2 -0.03 0.02 0.16 -0.04 2.03 2.14 1x5tA4 PRO 77 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 1x5tA4 PRO 77 HD2 -0.11 0.10 0.17 -0.04 3.68 3.81 1x5tA4 PRO 77 HD3 -0.25 0.07 0.09 -0.04 3.65 3.52 1x5tA4 ILE 78 H -0.05 0.26 0.35 -0.55 8.25 8.26 1x5tA4 ILE 78 HA -0.04 0.34 0.58 -0.75 4.18 4.30 1x5tA4 ILE 78 HB 0.04 -0.13 0.07 -0.04 1.89 1.82 1x5tA4 ILE 78 HG12 -0.01 0.31 0.12 -0.04 1.49 1.87 1x5tA4 ILE 78 HG13 -0.01 -0.01 -0.23 -0.04 1.21 0.91 1x5tA4 ILE 78 HG23 0.02 0.00 0.07 -0.04 0.93 0.98 1x5tA4 ILE 78 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.78 1x5tA4 THR 79 H -0.07 0.18 0.17 -0.55 8.28 8.01 1x5tA4 THR 79 HA -0.04 0.11 0.78 -0.75 4.39 4.49 1x5tA4 THR 79 HB -0.04 0.03 -0.06 -0.04 4.32 4.21 1x5tA4 THR 79 HG23 -0.02 0.11 -0.25 -0.04 1.22 1.01 1x5tA4 VAL 80 H -0.05 0.16 0.03 -0.55 8.24 7.82 1x5tA4 VAL 80 HA -0.09 0.31 0.87 -0.75 4.13 4.46 1x5tA4 VAL 80 HB -0.09 0.02 -0.16 -0.04 2.12 1.85 1x5tA4 VAL 80 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 1x5tA4 VAL 80 HG23 0.02 0.01 -0.41 -0.04 0.95 0.52 1x5tA4 SER 81 H -0.04 0.48 0.22 -0.55 8.46 8.58 1x5tA4 SER 81 HA 0.02 0.06 0.67 -0.75 4.49 4.48 1x5tA4 SER 81 HB2 0.15 0.00 -0.00 -0.04 3.95 4.06 1x5tA4 SER 81 HB3 0.10 0.02 0.03 -0.04 3.93 4.04 1x5tA4 TYR 82 H 0.11 0.15 0.12 -0.55 8.29 8.12 1x5tA4 TYR 82 HA 0.11 0.02 0.46 -0.75 4.56 4.40 1x5tA4 TYR 82 HB2 0.09 0.03 0.14 -0.04 3.06 3.28 1x5tA4 TYR 82 HB3 0.15 -0.04 0.01 -0.04 2.98 3.06 1x5tA4 TYR 82 HD2 0.09 0.09 0.04 -0.04 7.15 7.33 1x5tA4 TYR 82 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 1x5tA4 ALA 83 H 0.25 0.41 0.30 -0.55 8.40 8.82 1x5tA4 ALA 83 HA 0.16 0.18 0.66 -0.75 4.34 4.59 1x5tA4 ALA 83 HB3 0.23 0.01 -0.05 -0.04 1.41 1.56 1x5tA4 PHE 84 H 0.35 0.09 -0.86 -0.55 8.34 7.36 1x5tA4 PHE 84 HA 0.08 0.21 0.86 -0.75 4.62 5.01 1x5tA4 PHE 84 HB2 0.15 0.10 0.01 -0.04 3.15 3.37 1x5tA4 PHE 84 HB3 0.05 -0.04 0.15 -0.04 3.06 3.18 1x5tA4 PHE 84 HD2 0.04 0.04 0.06 -0.04 7.28 7.38 1x5tA4 PHE 84 HE2 0.03 -0.02 0.02 -0.04 7.38 7.37 1x5tA4 PHE 84 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29 1x5tA4 LYS 85 H 0.03 0.26 -0.37 -0.55 8.42 7.78 1x5tA4 LYS 85 HA -0.10 0.05 0.55 -0.75 4.32 4.07 1x5tA4 LYS 85 HB2 0.04 0.09 -0.13 -0.04 1.87 1.83 1x5tA4 LYS 85 HB3 0.05 0.06 -0.01 -0.04 1.79 1.86 1x5tA4 LYS 85 HG2 -0.00 -0.08 -0.22 -0.04 1.46 1.11 1x5tA4 LYS 85 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1x5tA4 LYS 85 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1x5tA4 LYS 85 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.61 1x5tA4 LYS 85 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 1x5tA4 LYS 85 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1x5tA4 LYS 86 H -0.10 0.18 -0.04 -0.55 8.42 7.91 1x5tA4 LYS 86 HA -0.06 0.23 0.84 -0.75 4.32 4.58 1x5tA4 LYS 86 HB2 -0.06 0.01 0.15 -0.04 1.87 1.93 1x5tA4 LYS 86 HB3 -0.08 0.02 -0.03 -0.04 1.79 1.66 1x5tA4 LYS 86 HG2 -0.08 0.02 0.04 -0.04 1.46 1.40 1x5tA4 LYS 86 HG3 -0.07 0.01 0.05 -0.04 1.46 1.40 1x5tA4 LYS 86 HD2 -0.17 -0.11 -0.08 -0.04 1.69 1.29 1x5tA4 LYS 86 HD3 -0.16 0.03 -0.03 -0.04 1.68 1.47 1x5tA4 LYS 86 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1x5tA4 LYS 86 HE3 -0.20 0.02 -0.07 -0.04 2.99 2.70 1x5tA4 ASP 87 H -0.03 0.31 -0.40 -0.55 8.40 7.73 1x5tA4 ASP 87 HA -0.03 0.07 0.60 -0.75 4.63 4.52 1x5tA4 ASP 87 HB2 -0.03 -0.01 -0.35 -0.04 2.71 2.27 1x5tA4 ASP 87 HB3 -0.02 -0.01 -0.18 -0.04 2.70 2.44 1x5tA4 SER 88 H -0.02 0.15 0.06 -0.55 8.46 8.11 1x5tA4 SER 88 HA -0.01 0.08 0.36 -0.75 4.49 4.17 1x5tA4 SER 88 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1x5tA4 SER 88 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.98 1x5tA4 LYS 89 H -0.01 0.11 -0.10 -0.55 8.42 7.87 1x5tA4 LYS 89 HA -0.00 0.17 0.85 -0.75 4.32 4.58 1x5tA4 LYS 89 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.78 1x5tA4 LYS 89 HB3 -0.00 0.09 -0.09 -0.04 1.79 1.74 1x5tA4 LYS 89 HG2 -0.00 -0.02 -0.42 -0.04 1.46 0.98 1x5tA4 LYS 89 HG3 -0.00 0.00 -0.07 -0.04 1.46 1.35 1x5tA4 LYS 89 HD2 0.00 -0.02 0.04 -0.04 1.69 1.66 1x5tA4 LYS 89 HD3 0.00 0.09 0.11 -0.04 1.68 1.85 1x5tA4 LYS 89 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1x5tA4 LYS 89 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1x5tA4 GLY 90 H -0.00 0.12 0.07 -0.55 8.43 8.07 1x5tA4 GLY 90 HA2 -0.01 0.13 0.55 -0.51 4.01 4.17 1x5tA4 GLY 90 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 1x5tA4 SER 91 H -0.00 0.03 0.07 -0.55 8.46 8.01 1x5tA4 SER 91 HA -0.00 0.03 0.41 -0.75 4.49 4.17 1x5tA4 SER 91 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1x5tA4 SER 91 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1x5tA4 GLY 92 H -0.01 0.11 0.13 -0.55 8.43 8.13 1x5tA4 GLY 92 HA2 -0.00 0.22 0.79 -0.51 4.01 4.51 1x5tA4 GLY 92 HA3 -0.01 0.00 0.31 -0.51 4.01 3.81 1x5tA4 PRO 93 HA -0.00 0.01 0.41 -0.51 4.44 4.34 1x5tA4 PRO 93 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 1x5tA4 PRO 93 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 1x5tA4 PRO 93 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1x5tA4 PRO 93 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1x5tA4 PRO 93 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 1x5tA4 PRO 93 HD3 -0.00 0.23 -0.14 -0.04 3.65 3.70 1x5tA4 SER 94 H -0.00 0.14 0.21 -0.55 8.46 8.26 1x5tA4 SER 94 HA -0.00 0.14 0.79 -0.75 4.49 4.67 1x5tA4 SER 94 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 1x5tA4 SER 94 HB3 -0.00 -0.02 -0.05 -0.04 3.93 3.82 1x5tA4 SER 95 H -0.00 0.26 0.17 -0.55 8.46 8.34 1x5tA4 SER 95 HA -0.00 0.13 0.85 -0.75 4.49 4.71 1x5tA4 SER 95 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1x5tA4 SER 95 HB3 -0.00 0.01 -0.22 -0.04 3.93 3.68 1x5tA4 GLY 96 H -0.00 0.14 0.04 -0.55 8.43 8.06 1x5tA4 GLY 96 HA2 -0.00 0.26 0.74 -0.51 4.01 4.50 1x5tA4 GLY 96 HA3 -0.00 0.05 0.16 -0.51 4.01 3.71