============================================================================= 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 2.688 3.036 10.429 -99.200 -91.000 TYR 23 0.840 2.753 -3.483 -7.710 -99.200 -91.000 PHE 26 1.000 -1.060 -3.801 1.469 -99.200 -91.000 PHE 29 1.000 -6.956 -5.781 -0.043 -99.200 -91.000 TYR 50 0.840 8.989 1.416 10.893 -99.200 -91.000 PHE 52 1.000 5.131 5.317 6.676 -99.200 -91.000 PHE 55 1.000 -3.900 0.641 -1.923 -99.200 -91.000 PHE 58 1.000 -8.236 11.302 -1.739 -99.200 -91.000 TYR 72 0.840 -2.263 -14.499 11.814 -99.200 -91.000 TYR 82 0.840 -6.831 7.531 5.241 -99.200 -91.000 PHE 84 1.000 1.445 13.144 7.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5tA16 GLY 1 HA2 -0.01 0.00 0.12 -0.51 4.01 3.61 1x5tA16 GLY 1 HA3 -0.01 -0.15 0.16 -0.51 4.01 3.49 1x5tA16 SER 2 H -0.01 -0.03 0.01 -0.55 8.46 7.88 1x5tA16 SER 2 HA -0.01 0.27 0.78 -0.75 4.49 4.77 1x5tA16 SER 2 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.82 1x5tA16 SER 2 HB3 -0.01 0.05 -0.10 -0.04 3.93 3.83 1x5tA16 SER 3 H -0.01 -0.10 0.06 -0.55 8.46 7.86 1x5tA16 SER 3 HA -0.03 0.32 0.91 -0.75 4.49 4.93 1x5tA16 SER 3 HB2 -0.07 0.24 -0.08 -0.04 3.95 4.01 1x5tA16 SER 3 HB3 -0.03 -0.19 0.02 -0.04 3.93 3.69 1x5tA16 GLY 4 H -0.01 0.01 0.02 -0.55 8.43 7.90 1x5tA16 GLY 4 HA2 -0.03 0.14 0.32 -0.51 4.01 3.93 1x5tA16 GLY 4 HA3 -0.01 0.16 0.62 -0.51 4.01 4.27 1x5tA16 SER 5 H 0.01 0.22 0.02 -0.55 8.46 8.16 1x5tA16 SER 5 HA -0.06 0.19 0.85 -0.75 4.49 4.72 1x5tA16 SER 5 HB2 -0.26 0.03 0.20 -0.04 3.95 3.87 1x5tA16 SER 5 HB3 -0.19 0.06 -0.09 -0.04 3.93 3.68 1x5tA16 SER 6 H 0.06 0.05 -0.09 -0.55 8.46 7.93 1x5tA16 SER 6 HA 0.24 0.30 0.94 -0.75 4.49 5.21 1x5tA16 SER 6 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 1x5tA16 SER 6 HB3 0.30 0.03 0.15 -0.04 3.93 4.37 1x5tA16 GLY 7 H 0.19 0.05 -0.25 -0.55 8.43 7.88 1x5tA16 GLY 7 HA2 0.15 0.08 0.60 -0.51 4.01 4.33 1x5tA16 GLY 7 HA3 0.19 0.04 0.30 -0.51 4.01 4.02 1x5tA16 ILE 8 H 0.18 0.61 0.35 -0.55 8.25 8.84 1x5tA16 ILE 8 HA 0.12 0.08 0.88 -0.75 4.18 4.51 1x5tA16 ILE 8 HB 0.03 0.04 -0.08 -0.04 1.89 1.84 1x5tA16 ILE 8 HG12 0.19 -0.02 0.03 -0.04 1.49 1.65 1x5tA16 ILE 8 HG13 0.06 -0.10 0.18 -0.04 1.21 1.31 1x5tA16 ILE 8 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.72 1x5tA16 ILE 8 HD13 0.28 -0.00 -0.14 -0.04 0.88 0.97 1x5tA16 PHE 9 H 0.18 0.45 0.12 -0.55 8.34 8.53 1x5tA16 PHE 9 HA -0.38 0.11 0.99 -0.75 4.62 4.58 1x5tA16 PHE 9 HB2 0.02 -0.09 0.03 -0.04 3.15 3.07 1x5tA16 PHE 9 HB3 -0.05 0.27 0.11 -0.04 3.06 3.36 1x5tA16 PHE 9 HD2 -0.94 -0.01 -0.06 -0.04 7.28 6.23 1x5tA16 PHE 9 HE2 -0.30 -0.05 -0.09 -0.04 7.38 6.90 1x5tA16 PHE 9 HZ -0.19 -0.06 -0.08 -0.04 7.32 6.96 1x5tA16 ILE 10 H -0.83 0.48 0.42 -0.55 8.25 7.77 1x5tA16 ILE 10 HA -0.47 0.51 1.12 -0.75 4.18 4.59 1x5tA16 ILE 10 HB -0.30 -0.01 0.09 -0.04 1.89 1.63 1x5tA16 ILE 10 HG12 0.02 0.06 -0.13 -0.04 1.49 1.41 1x5tA16 ILE 10 HG13 -0.16 -0.13 -0.63 -0.04 1.21 0.25 1x5tA16 ILE 10 HG23 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1x5tA16 ILE 10 HD13 -0.28 -0.02 -0.19 -0.04 0.88 0.35 1x5tA16 GLY 11 H -0.32 0.31 0.30 -0.55 8.43 8.18 1x5tA16 GLY 11 HA2 -0.18 0.04 0.78 -0.51 4.01 4.14 1x5tA16 GLY 11 HA3 -0.22 0.05 0.26 -0.51 4.01 3.59 1x5tA16 ASN 12 H -0.03 0.06 -0.04 -0.55 8.53 7.97 1x5tA16 ASN 12 HA -0.04 -0.00 0.28 -0.75 4.76 4.24 1x5tA16 ASN 12 HB2 -0.05 -0.14 -0.32 -0.04 2.88 2.34 1x5tA16 ASN 12 HB3 -0.07 0.32 0.38 -0.04 2.79 3.37 1x5tA16 ASN 12 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 1x5tA16 ASN 12 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 1x5tA16 LEU 13 H -0.07 0.34 0.11 -0.55 8.37 8.21 1x5tA16 LEU 13 HA -0.05 0.14 0.79 -0.75 4.35 4.47 1x5tA16 LEU 13 HB2 -0.07 0.20 0.02 -0.04 1.64 1.75 1x5tA16 LEU 13 HB3 -0.05 -0.01 -0.14 -0.04 1.64 1.41 1x5tA16 LEU 13 HG -0.08 -0.01 -0.39 -0.04 1.64 1.13 1x5tA16 LEU 13 HD13 -0.10 -0.04 -0.21 -0.04 0.93 0.53 1x5tA16 LEU 13 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 1x5tA16 ASP 14 H -0.05 0.14 0.05 -0.55 8.40 8.00 1x5tA16 ASP 14 HA -0.04 0.16 0.33 -0.75 4.63 4.33 1x5tA16 ASP 14 HB2 -0.04 0.25 0.12 -0.04 2.71 3.00 1x5tA16 ASP 14 HB3 -0.02 -0.24 0.07 -0.04 2.70 2.46 1x5tA16 PRO 15 HA -0.04 0.12 0.38 -0.51 4.44 4.39 1x5tA16 PRO 15 HB2 -0.02 0.00 0.03 -0.04 2.28 2.25 1x5tA16 PRO 15 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1x5tA16 PRO 15 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 1x5tA16 PRO 15 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1x5tA16 PRO 15 HD2 -0.03 0.08 0.20 -0.04 3.68 3.90 1x5tA16 PRO 15 HD3 -0.03 0.21 0.17 -0.04 3.65 3.95 1x5tA16 GLU 16 H -0.02 -0.02 -0.59 -0.55 8.60 7.43 1x5tA16 GLU 16 HA -0.01 0.18 0.64 -0.75 4.29 4.34 1x5tA16 GLU 16 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 1x5tA16 GLU 16 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.94 1x5tA16 GLU 16 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.14 1x5tA16 GLU 16 HG3 0.00 -0.03 -0.35 -0.04 2.34 1.92 1x5tA16 ILE 17 H -0.01 0.17 -0.27 -0.55 8.25 7.60 1x5tA16 ILE 17 HA 0.01 -0.02 0.40 -0.75 4.18 3.81 1x5tA16 ILE 17 HB -0.01 0.20 -0.06 -0.04 1.89 1.98 1x5tA16 ILE 17 HG12 0.02 -0.04 0.02 -0.04 1.49 1.44 1x5tA16 ILE 17 HG13 -0.00 -0.09 0.02 -0.04 1.21 1.10 1x5tA16 ILE 17 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.80 1x5tA16 ILE 17 HD13 -0.01 0.04 0.03 -0.04 0.88 0.90 1x5tA16 ASP 18 H 0.01 0.05 0.19 -0.55 8.40 8.10 1x5tA16 ASP 18 HA -0.01 0.31 0.79 -0.75 4.63 4.96 1x5tA16 ASP 18 HB2 0.00 -0.19 0.04 -0.04 2.71 2.51 1x5tA16 ASP 18 HB3 -0.01 0.03 0.11 -0.04 2.70 2.80 1x5tA16 GLU 19 H -0.01 0.28 0.10 -0.55 8.60 8.43 1x5tA16 GLU 19 HA -0.00 0.08 0.28 -0.75 4.29 3.88 1x5tA16 GLU 19 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.13 1x5tA16 GLU 19 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1x5tA16 GLU 19 HG2 0.00 0.13 0.06 -0.04 2.34 2.49 1x5tA16 GLU 19 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1x5tA16 LYS 20 H 0.00 0.06 -0.37 -0.55 8.42 7.56 1x5tA16 LYS 20 HA -0.01 0.09 0.35 -0.75 4.32 3.98 1x5tA16 LYS 20 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1x5tA16 LYS 20 HB3 0.00 -0.05 0.06 -0.04 1.79 1.77 1x5tA16 LYS 20 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 1x5tA16 LYS 20 HG3 -0.07 0.01 0.03 -0.04 1.46 1.40 1x5tA16 LYS 20 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1x5tA16 LYS 20 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1x5tA16 LYS 20 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1x5tA16 LYS 20 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1x5tA16 LEU 21 H 0.03 0.09 -0.06 -0.55 8.37 7.88 1x5tA16 LEU 21 HA 0.07 0.04 0.38 -0.75 4.35 4.09 1x5tA16 LEU 21 HB2 0.03 0.00 0.18 -0.04 1.64 1.82 1x5tA16 LEU 21 HB3 0.05 -0.04 0.18 -0.04 1.64 1.78 1x5tA16 LEU 21 HG 0.08 -0.01 -0.08 -0.04 1.64 1.58 1x5tA16 LEU 21 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1x5tA16 LEU 21 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1x5tA16 LEU 22 H 0.05 0.37 -0.11 -0.55 8.37 8.14 1x5tA16 LEU 22 HA 0.16 -0.01 0.26 -0.75 4.35 4.00 1x5tA16 LEU 22 HB2 -0.02 0.09 -0.01 -0.04 1.64 1.66 1x5tA16 LEU 22 HB3 -0.17 0.01 -0.14 -0.04 1.64 1.30 1x5tA16 LEU 22 HG 0.01 -0.05 -0.11 -0.04 1.64 1.44 1x5tA16 LEU 22 HD13 -0.08 0.00 -0.25 -0.04 0.93 0.56 1x5tA16 LEU 22 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.72 1x5tA16 TYR 23 H 0.14 0.61 -0.28 -0.55 8.29 8.20 1x5tA16 TYR 23 HA -0.05 -0.05 0.36 -0.75 4.56 4.07 1x5tA16 TYR 23 HB2 -0.03 -0.00 0.14 -0.04 3.06 3.12 1x5tA16 TYR 23 HB3 -0.00 0.23 0.22 -0.04 2.98 3.38 1x5tA16 TYR 23 HD2 -0.01 0.01 -0.27 -0.04 7.15 6.85 1x5tA16 TYR 23 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1x5tA16 ASP 24 H 0.24 0.51 -0.05 -0.55 8.40 8.56 1x5tA16 ASP 24 HA 0.23 0.03 0.52 -0.75 4.63 4.66 1x5tA16 ASP 24 HB2 0.13 0.06 0.24 -0.04 2.71 3.09 1x5tA16 ASP 24 HB3 0.11 -0.02 -0.01 -0.04 2.70 2.73 1x5tA16 THR 25 H 0.17 0.62 0.09 -0.55 8.28 8.61 1x5tA16 THR 25 HA 0.11 -0.01 0.30 -0.75 4.39 4.03 1x5tA16 THR 25 HB 0.36 0.05 -0.02 -0.04 4.32 4.67 1x5tA16 THR 25 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1x5tA16 PHE 26 H 0.43 0.51 -0.56 -0.55 8.34 8.16 1x5tA16 PHE 26 HA 0.48 0.03 0.67 -0.75 4.62 5.05 1x5tA16 PHE 26 HB2 -0.05 0.19 0.05 -0.04 3.15 3.30 1x5tA16 PHE 26 HB3 0.10 -0.06 -0.11 -0.04 3.06 2.94 1x5tA16 PHE 26 HD2 0.16 0.01 -0.10 -0.04 7.28 7.32 1x5tA16 PHE 26 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.16 1x5tA16 PHE 26 HZ -0.08 0.02 -0.15 -0.04 7.32 7.07 1x5tA16 SER 27 H 0.13 0.53 0.07 -0.55 8.46 8.64 1x5tA16 SER 27 HA 0.01 0.12 0.41 -0.75 4.49 4.28 1x5tA16 SER 27 HB2 -0.18 0.03 0.20 -0.04 3.95 3.97 1x5tA16 SER 27 HB3 0.10 0.00 0.29 -0.04 3.93 4.28 1x5tA16 ALA 28 H 0.10 0.38 -0.67 -0.55 8.40 7.65 1x5tA16 ALA 28 HA -0.03 -0.05 0.28 -0.75 4.34 3.78 1x5tA16 ALA 28 HB3 -0.27 -0.01 0.01 -0.04 1.41 1.11 1x5tA16 PHE 29 H 0.11 0.34 -0.02 -0.55 8.34 8.22 1x5tA16 PHE 29 HA -0.02 -0.03 0.42 -0.75 4.62 4.23 1x5tA16 PHE 29 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 1x5tA16 PHE 29 HB3 -0.14 -0.11 0.02 -0.04 3.06 2.79 1x5tA16 PHE 29 HD2 -0.07 0.10 0.12 -0.04 7.28 7.39 1x5tA16 PHE 29 HE2 -0.19 0.08 0.05 -0.04 7.38 7.28 1x5tA16 PHE 29 HZ -0.15 -0.00 -0.01 -0.04 7.32 7.11 1x5tA16 GLY 30 H 0.51 0.35 -0.10 -0.55 8.43 8.65 1x5tA16 GLY 30 HA2 0.15 0.14 0.65 -0.51 4.01 4.44 1x5tA16 GLY 30 HA3 0.22 -0.17 0.27 -0.51 4.01 3.82 1x5tA16 VAL 31 H 0.16 0.03 0.16 -0.55 8.24 8.04 1x5tA16 VAL 31 HA 0.01 0.16 0.55 -0.75 4.13 4.10 1x5tA16 VAL 31 HB 0.07 -0.12 0.09 -0.04 2.12 2.12 1x5tA16 VAL 31 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1x5tA16 VAL 31 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 1x5tA16 ILE 32 H -0.20 0.17 0.17 -0.55 8.25 7.84 1x5tA16 ILE 32 HA -0.34 0.11 0.80 -0.75 4.18 3.99 1x5tA16 ILE 32 HB -0.49 -0.01 0.04 -0.04 1.89 1.38 1x5tA16 ILE 32 HG12 -0.66 -0.03 -0.13 -0.04 1.49 0.63 1x5tA16 ILE 32 HG13 -0.53 0.07 -0.06 -0.04 1.21 0.65 1x5tA16 ILE 32 HG23 -0.21 -0.01 -0.24 -0.04 0.93 0.43 1x5tA16 ILE 32 HD13 -0.66 0.05 0.04 -0.04 0.88 0.27 1x5tA16 LEU 33 H -0.13 0.53 0.17 -0.55 8.37 8.40 1x5tA16 LEU 33 HA -0.02 0.07 0.37 -0.75 4.35 4.02 1x5tA16 LEU 33 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1x5tA16 LEU 33 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.48 1x5tA16 LEU 33 HG -0.01 -0.11 -0.82 -0.04 1.64 0.65 1x5tA16 LEU 33 HD13 -0.03 0.03 -0.35 -0.04 0.93 0.54 1x5tA16 LEU 33 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 1x5tA16 GLN 34 H -0.06 0.17 0.02 -0.55 8.47 8.06 1x5tA16 GLN 34 HA 0.02 0.15 0.65 -0.75 4.36 4.42 1x5tA16 GLN 34 HB2 -0.01 -0.10 -0.05 -0.04 2.15 1.95 1x5tA16 GLN 34 HB3 0.00 0.04 -0.02 -0.04 2.02 2.00 1x5tA16 GLN 34 HG2 -0.00 0.12 -0.61 -0.04 2.40 1.86 1x5tA16 GLN 34 HG3 -0.00 -0.03 -0.19 -0.04 2.39 2.13 1x5tA16 GLN 34 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1x5tA16 GLN 34 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1x5tA16 THR 35 H 0.04 0.11 0.07 -0.55 8.28 7.96 1x5tA16 THR 35 HA 0.10 0.03 0.33 -0.75 4.39 4.10 1x5tA16 THR 35 HB 0.02 -0.02 0.02 -0.04 4.32 4.29 1x5tA16 THR 35 HG23 0.02 0.05 -0.02 -0.04 1.22 1.23 1x5tA16 PRO 36 HA -0.04 0.10 0.63 -0.51 4.44 4.62 1x5tA16 PRO 36 HB2 -0.09 0.03 -0.11 -0.04 2.28 2.07 1x5tA16 PRO 36 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.86 1x5tA16 PRO 36 HG2 -0.02 -0.06 0.08 -0.04 2.03 1.99 1x5tA16 PRO 36 HG3 -0.07 0.03 0.01 -0.04 2.03 1.96 1x5tA16 PRO 36 HD2 0.07 0.03 0.20 -0.04 3.68 3.95 1x5tA16 PRO 36 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 1x5tA16 LYS 37 H 0.04 0.46 0.35 -0.55 8.42 8.72 1x5tA16 LYS 37 HA 0.03 0.15 0.83 -0.75 4.32 4.58 1x5tA16 LYS 37 HB2 0.12 -0.03 0.19 -0.04 1.87 2.10 1x5tA16 LYS 37 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.80 1x5tA16 LYS 37 HG2 0.03 0.11 -0.13 -0.04 1.46 1.43 1x5tA16 LYS 37 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1x5tA16 LYS 37 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1x5tA16 LYS 37 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1x5tA16 LYS 37 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1x5tA16 LYS 37 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1x5tA16 ILE 38 H 0.03 0.23 0.12 -0.55 8.25 8.08 1x5tA16 ILE 38 HA 0.04 0.16 1.04 -0.75 4.18 4.67 1x5tA16 ILE 38 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1x5tA16 ILE 38 HG12 -0.04 0.05 -0.23 -0.04 1.49 1.23 1x5tA16 ILE 38 HG13 -0.01 -0.04 -0.53 -0.04 1.21 0.59 1x5tA16 ILE 38 HG23 -0.05 0.06 -0.16 -0.04 0.93 0.74 1x5tA16 ILE 38 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.64 1x5tA16 MET 39 H 0.09 0.25 0.17 -0.55 8.47 8.44 1x5tA16 MET 39 HA 0.06 0.06 0.49 -0.75 4.52 4.37 1x5tA16 MET 39 HB2 -0.01 0.01 0.15 -0.04 2.15 2.26 1x5tA16 MET 39 HB3 0.13 0.06 0.03 -0.04 2.03 2.21 1x5tA16 MET 39 HG2 0.42 0.03 0.01 -0.04 2.63 3.05 1x5tA16 MET 39 HG3 0.20 0.01 -0.00 -0.04 2.56 2.73 1x5tA16 MET 39 HE3 0.28 0.00 -0.19 -0.04 2.10 2.15 1x5tA16 ARG 40 H 0.01 0.19 0.21 -0.55 8.46 8.32 1x5tA16 ARG 40 HA -0.06 -0.03 0.90 -0.75 4.34 4.40 1x5tA16 ARG 40 HB2 -0.00 0.05 0.03 -0.04 1.90 1.93 1x5tA16 ARG 40 HB3 -0.02 -0.05 -0.05 -0.04 1.80 1.64 1x5tA16 ARG 40 HG2 -0.03 -0.01 -0.33 -0.04 1.67 1.26 1x5tA16 ARG 40 HG3 -0.02 0.13 -0.28 -0.04 1.67 1.46 1x5tA16 ARG 40 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1x5tA16 ARG 40 HD3 -0.01 0.02 -0.16 -0.04 3.22 3.03 1x5tA16 ASP 41 H -0.03 -0.05 0.16 -0.55 8.40 7.93 1x5tA16 ASP 41 HA -0.00 0.27 0.64 -0.75 4.63 4.78 1x5tA16 ASP 41 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1x5tA16 ASP 41 HB3 -0.01 -0.30 0.25 -0.04 2.70 2.59 1x5tA16 PRO 42 HA 0.01 0.13 0.32 -0.51 4.44 4.39 1x5tA16 PRO 42 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 1x5tA16 PRO 42 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1x5tA16 PRO 42 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 1x5tA16 PRO 42 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 1x5tA16 PRO 42 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 1x5tA16 PRO 42 HD3 0.02 0.29 0.29 -0.04 3.65 4.21 1x5tA16 ASP 43 H 0.00 -0.17 -0.78 -0.55 8.40 6.91 1x5tA16 ASP 43 HA 0.00 0.23 0.76 -0.75 4.63 4.87 1x5tA16 ASP 43 HB2 0.00 -0.12 0.06 -0.04 2.71 2.61 1x5tA16 ASP 43 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 1x5tA16 THR 44 H -0.00 -0.16 0.01 -0.55 8.28 7.58 1x5tA16 THR 44 HA -0.00 0.27 0.89 -0.75 4.39 4.80 1x5tA16 THR 44 HB -0.01 0.08 -0.06 -0.04 4.32 4.28 1x5tA16 THR 44 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 1x5tA16 GLY 45 H -0.01 -0.18 0.19 -0.55 8.43 7.88 1x5tA16 GLY 45 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 1x5tA16 GLY 45 HA3 -0.01 0.22 0.64 -0.51 4.01 4.35 1x5tA16 ASN 46 H -0.02 -0.20 0.14 -0.55 8.53 7.90 1x5tA16 ASN 46 HA -0.02 0.28 0.89 -0.75 4.76 5.16 1x5tA16 ASN 46 HB2 -0.02 -0.14 0.07 -0.04 2.88 2.74 1x5tA16 ASN 46 HB3 -0.02 0.12 0.01 -0.04 2.79 2.85 1x5tA16 ASN 46 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1x5tA16 ASN 46 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1x5tA16 SER 47 H -0.04 0.03 0.09 -0.55 8.46 7.99 1x5tA16 SER 47 HA -0.07 0.09 0.48 -0.75 4.49 4.24 1x5tA16 SER 47 HB2 -0.06 0.03 -0.03 -0.04 3.95 3.84 1x5tA16 SER 47 HB3 -0.04 0.30 -0.02 -0.04 3.93 4.12 1x5tA16 LYS 48 H -0.14 0.46 0.26 -0.55 8.42 8.44 1x5tA16 LYS 48 HA -0.13 -0.02 0.44 -0.75 4.32 3.85 1x5tA16 LYS 48 HB2 -0.46 0.27 0.17 -0.04 1.87 1.81 1x5tA16 LYS 48 HB3 -0.65 -0.03 -0.01 -0.04 1.79 1.06 1x5tA16 LYS 48 HG2 -0.10 -0.08 -0.16 -0.04 1.46 1.08 1x5tA16 LYS 48 HG3 -0.12 -0.12 -0.70 -0.04 1.46 0.48 1x5tA16 LYS 48 HD2 -0.02 -0.03 -0.20 -0.04 1.69 1.41 1x5tA16 LYS 48 HD3 -0.11 0.00 -0.08 -0.04 1.68 1.45 1x5tA16 LYS 48 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1x5tA16 LYS 48 HE3 0.03 0.18 -0.16 -0.04 2.99 3.00 1x5tA16 GLY 49 H -0.29 0.18 -0.06 -0.55 8.43 7.72 1x5tA16 GLY 49 HA2 -0.11 0.24 0.29 -0.51 4.01 3.92 1x5tA16 GLY 49 HA3 -0.11 0.15 0.73 -0.51 4.01 4.28 1x5tA16 TYR 50 H -0.66 0.10 0.08 -0.55 8.29 7.25 1x5tA16 TYR 50 HA -0.18 0.14 0.90 -0.75 4.56 4.67 1x5tA16 TYR 50 HB2 -0.04 0.19 0.18 -0.04 3.06 3.34 1x5tA16 TYR 50 HB3 -0.00 -0.06 0.15 -0.04 2.98 3.03 1x5tA16 TYR 50 HD2 0.11 0.02 -0.14 -0.04 7.15 7.10 1x5tA16 TYR 50 HE2 0.11 0.00 -0.01 -0.04 6.85 6.91 1x5tA16 ALA 51 H -0.21 0.56 0.27 -0.55 8.40 8.48 1x5tA16 ALA 51 HA 0.11 0.07 0.88 -0.75 4.34 4.65 1x5tA16 ALA 51 HB3 -0.08 0.02 -0.13 -0.04 1.41 1.18 1x5tA16 PHE 52 H 0.21 0.54 0.34 -0.55 8.34 8.87 1x5tA16 PHE 52 HA 0.06 0.25 1.16 -0.75 4.62 5.33 1x5tA16 PHE 52 HB2 0.07 -0.02 0.17 -0.04 3.15 3.32 1x5tA16 PHE 52 HB3 0.07 -0.01 0.02 -0.04 3.06 3.10 1x5tA16 PHE 52 HD2 0.17 -0.01 -0.08 -0.04 7.28 7.33 1x5tA16 PHE 52 HE2 0.06 -0.00 -0.06 -0.04 7.38 7.33 1x5tA16 PHE 52 HZ -0.26 0.03 -0.04 -0.04 7.32 7.01 1x5tA16 ILE 53 H 0.07 0.61 0.34 -0.55 8.25 8.72 1x5tA16 ILE 53 HA -0.07 0.16 0.92 -0.75 4.18 4.43 1x5tA16 ILE 53 HB -0.24 -0.00 -0.05 -0.04 1.89 1.55 1x5tA16 ILE 53 HG12 -0.24 0.08 -0.32 -0.04 1.49 0.97 1x5tA16 ILE 53 HG13 -0.28 -0.02 -0.45 -0.04 1.21 0.42 1x5tA16 ILE 53 HG23 -0.44 -0.01 -0.10 -0.04 0.93 0.35 1x5tA16 ILE 53 HD13 -0.88 0.01 -0.19 -0.04 0.88 -0.22 1x5tA16 ASN 54 H -0.11 0.30 0.14 -0.55 8.53 8.31 1x5tA16 ASN 54 HA 0.05 0.09 1.03 -0.75 4.76 5.17 1x5tA16 ASN 54 HB2 0.01 0.01 -0.02 -0.04 2.88 2.84 1x5tA16 ASN 54 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.78 1x5tA16 ASN 54 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 1x5tA16 ASN 54 HD22 0.03 -0.19 -0.09 -0.04 7.74 7.44 1x5tA16 PHE 55 H 0.18 0.16 0.08 -0.55 8.34 8.21 1x5tA16 PHE 55 HA -0.03 0.22 0.73 -0.75 4.62 4.78 1x5tA16 PHE 55 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 1x5tA16 PHE 55 HB3 -0.01 -0.09 -0.01 -0.04 3.06 2.91 1x5tA16 PHE 55 HD2 0.01 -0.00 -0.19 -0.04 7.28 7.06 1x5tA16 PHE 55 HE2 0.16 0.08 -0.17 -0.04 7.38 7.40 1x5tA16 PHE 55 HZ 0.26 0.02 -0.13 -0.04 7.32 7.43 1x5tA16 ALA 56 H 0.21 0.49 0.17 -0.55 8.40 8.73 1x5tA16 ALA 56 HA 0.01 0.09 0.31 -0.75 4.34 4.00 1x5tA16 ALA 56 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1x5tA16 SER 57 H 0.06 0.02 -0.03 -0.55 8.46 7.96 1x5tA16 SER 57 HA -0.26 0.33 0.85 -0.75 4.49 4.65 1x5tA16 SER 57 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 1x5tA16 SER 57 HB3 0.09 -0.18 0.15 -0.04 3.93 3.95 1x5tA16 PHE 58 H -0.15 0.21 0.15 -0.55 8.34 8.00 1x5tA16 PHE 58 HA 0.14 0.18 0.44 -0.75 4.62 4.63 1x5tA16 PHE 58 HB2 0.06 0.00 0.08 -0.04 3.15 3.25 1x5tA16 PHE 58 HB3 0.13 0.08 0.09 -0.04 3.06 3.31 1x5tA16 PHE 58 HD2 0.06 -0.01 0.10 -0.04 7.28 7.39 1x5tA16 PHE 58 HE2 0.02 0.02 0.03 -0.04 7.38 7.41 1x5tA16 PHE 58 HZ 0.02 0.04 0.02 -0.04 7.32 7.35 1x5tA16 ASP 59 H 0.21 0.08 -0.09 -0.55 8.40 8.06 1x5tA16 ASP 59 HA 0.08 0.11 0.36 -0.75 4.63 4.43 1x5tA16 ASP 59 HB2 0.03 0.10 0.00 -0.04 2.71 2.81 1x5tA16 ASP 59 HB3 0.08 0.05 0.10 -0.04 2.70 2.90 1x5tA16 ALA 60 H -0.00 0.04 -0.25 -0.55 8.40 7.64 1x5tA16 ALA 60 HA -0.19 0.13 0.28 -0.75 4.34 3.81 1x5tA16 ALA 60 HB3 -0.16 -0.01 0.02 -0.04 1.41 1.23 1x5tA16 SER 61 H -0.13 0.27 -0.42 -0.55 8.46 7.64 1x5tA16 SER 61 HA -0.41 -0.01 0.33 -0.75 4.49 3.65 1x5tA16 SER 61 HB2 0.06 0.17 0.18 -0.04 3.95 4.33 1x5tA16 SER 61 HB3 -0.20 -0.03 -0.06 -0.04 3.93 3.60 1x5tA16 ASP 62 H -0.06 0.48 -0.17 -0.55 8.40 8.10 1x5tA16 ASP 62 HA -0.08 0.01 0.39 -0.75 4.63 4.20 1x5tA16 ASP 62 HB2 0.06 0.00 0.13 -0.04 2.71 2.86 1x5tA16 ASP 62 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 1x5tA16 ALA 63 H -0.14 0.47 -0.12 -0.55 8.40 8.07 1x5tA16 ALA 63 HA -0.04 0.02 0.34 -0.75 4.34 3.90 1x5tA16 ALA 63 HB3 -0.02 0.06 0.08 -0.04 1.41 1.48 1x5tA16 ALA 64 H -0.38 0.38 -0.32 -0.55 8.40 7.53 1x5tA16 ALA 64 HA -0.79 -0.08 0.49 -0.75 4.34 3.21 1x5tA16 ALA 64 HB3 -0.36 0.03 0.06 -0.04 1.41 1.10 1x5tA16 ILE 65 H -0.21 0.47 -0.00 -0.55 8.25 7.96 1x5tA16 ILE 65 HA -0.11 0.01 0.35 -0.75 4.18 3.67 1x5tA16 ILE 65 HB -0.10 0.08 0.10 -0.04 1.89 1.93 1x5tA16 ILE 65 HG12 -0.15 0.05 -0.20 -0.04 1.49 1.14 1x5tA16 ILE 65 HG13 -0.21 0.06 0.03 -0.04 1.21 1.05 1x5tA16 ILE 65 HG23 -0.03 0.02 0.07 -0.04 0.93 0.94 1x5tA16 ILE 65 HD13 -0.45 -0.06 -0.09 -0.04 0.88 0.25 1x5tA16 GLU 66 H -0.12 0.20 -1.04 -0.55 8.60 7.09 1x5tA16 GLU 66 HA -0.03 0.07 0.67 -0.75 4.29 4.24 1x5tA16 GLU 66 HB2 -0.03 0.02 0.02 -0.04 2.09 2.05 1x5tA16 GLU 66 HB3 -0.02 0.07 0.16 -0.04 1.99 2.16 1x5tA16 GLU 66 HG2 -0.00 0.00 -0.07 -0.04 2.34 2.22 1x5tA16 GLU 66 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1x5tA16 ALA 67 H -0.09 0.44 0.25 -0.55 8.40 8.45 1x5tA16 ALA 67 HA -0.00 0.18 0.83 -0.75 4.34 4.59 1x5tA16 ALA 67 HB3 0.14 -0.04 0.10 -0.04 1.41 1.57 1x5tA16 MET 68 H -0.37 0.07 0.28 -0.55 8.47 7.90 1x5tA16 MET 68 HA -0.22 -0.02 0.31 -0.75 4.52 3.84 1x5tA16 MET 68 HB2 -0.53 -0.11 0.13 -0.04 2.15 1.60 1x5tA16 MET 68 HB3 -0.36 -0.03 -0.18 -0.04 2.03 1.42 1x5tA16 MET 68 HG2 -1.28 0.01 0.07 -0.04 2.63 1.40 1x5tA16 MET 68 HG3 -1.43 -0.04 0.02 -0.04 2.56 1.06 1x5tA16 MET 68 HE3 -0.06 -0.00 -0.06 -0.04 2.10 1.94 1x5tA16 ASN 69 H -0.15 0.54 -0.55 -0.55 8.53 7.83 1x5tA16 ASN 69 HA -0.07 -0.29 0.38 -0.75 4.76 4.03 1x5tA16 ASN 69 HB2 -0.07 -0.08 0.20 -0.04 2.88 2.89 1x5tA16 ASN 69 HB3 -0.05 0.22 -0.03 -0.04 2.79 2.88 1x5tA16 ASN 69 HD21 -0.02 0.16 0.14 -0.04 7.03 7.27 1x5tA16 ASN 69 HD22 -0.01 -0.12 0.04 -0.04 7.74 7.62 1x5tA16 GLY 70 H -0.05 0.33 0.45 -0.55 8.43 8.62 1x5tA16 GLY 70 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 1x5tA16 GLY 70 HA3 0.00 0.12 0.88 -0.51 4.01 4.50 1x5tA16 GLN 71 H -0.03 0.39 -0.37 -0.55 8.47 7.92 1x5tA16 GLN 71 HA 0.05 -0.07 0.30 -0.75 4.36 3.88 1x5tA16 GLN 71 HB2 -0.06 0.13 0.15 -0.04 2.15 2.34 1x5tA16 GLN 71 HB3 0.01 -0.07 -0.13 -0.04 2.02 1.79 1x5tA16 GLN 71 HG2 0.01 0.35 -0.24 -0.04 2.40 2.48 1x5tA16 GLN 71 HG3 0.03 -0.13 -0.17 -0.04 2.39 2.08 1x5tA16 GLN 71 HE21 0.04 0.09 -0.02 -0.04 6.97 7.04 1x5tA16 GLN 71 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.64 1x5tA16 TYR 72 H 0.15 0.06 0.16 -0.55 8.29 8.12 1x5tA16 TYR 72 HA -0.00 0.09 0.66 -0.75 4.56 4.55 1x5tA16 TYR 72 HB2 -0.00 0.02 0.17 -0.04 3.06 3.20 1x5tA16 TYR 72 HB3 0.00 -0.06 0.16 -0.04 2.98 3.04 1x5tA16 TYR 72 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.07 1x5tA16 TYR 72 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78 1x5tA16 LEU 73 H -0.21 0.40 0.22 -0.55 8.37 8.22 1x5tA16 LEU 73 HA 0.01 0.12 0.75 -0.75 4.35 4.47 1x5tA16 LEU 73 HB2 -0.03 0.05 0.08 -0.04 1.64 1.69 1x5tA16 LEU 73 HB3 -0.07 0.24 0.11 -0.04 1.64 1.87 1x5tA16 LEU 73 HG 0.00 -0.14 0.12 -0.04 1.64 1.57 1x5tA16 LEU 73 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 1x5tA16 LEU 73 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 1x5tA16 CYS 74 H -0.00 0.09 0.11 -0.55 8.50 8.15 1x5tA16 CYS 74 HA 0.02 0.00 0.33 -0.75 4.58 4.17 1x5tA16 CYS 74 HB2 -0.02 -0.06 0.14 -0.04 2.97 3.00 1x5tA16 CYS 74 HB3 -0.00 0.04 0.04 -0.04 2.97 3.01 1x5tA16 ASN 75 H 0.04 0.04 0.14 -0.55 8.53 8.20 1x5tA16 ASN 75 HA 0.04 -0.02 0.36 -0.75 4.76 4.39 1x5tA16 ASN 75 HB2 0.02 0.00 0.20 -0.04 2.88 3.06 1x5tA16 ASN 75 HB3 0.05 -0.05 0.07 -0.04 2.79 2.81 1x5tA16 ASN 75 HD21 -0.02 -0.00 0.20 -0.04 7.03 7.16 1x5tA16 ASN 75 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.61 1x5tA16 ARG 76 H -0.43 0.60 -0.29 -0.55 8.46 7.79 1x5tA16 ARG 76 HA -0.22 0.04 0.45 -0.75 4.34 3.86 1x5tA16 ARG 76 HB2 -0.11 -0.07 -0.26 -0.04 1.90 1.43 1x5tA16 ARG 76 HB3 -0.11 0.19 -0.15 -0.04 1.80 1.69 1x5tA16 ARG 76 HG2 -0.08 0.01 0.27 -0.04 1.67 1.83 1x5tA16 ARG 76 HG3 -0.07 0.08 -0.07 -0.04 1.67 1.57 1x5tA16 ARG 76 HD2 -0.06 -0.15 -0.59 -0.04 3.22 2.38 1x5tA16 ARG 76 HD3 -0.06 -0.03 -0.20 -0.04 3.22 2.90 1x5tA16 PRO 77 HA -0.23 0.07 0.61 -0.51 4.44 4.38 1x5tA16 PRO 77 HB2 -0.04 0.07 0.07 -0.04 2.28 2.34 1x5tA16 PRO 77 HB3 -0.04 -0.00 0.14 -0.04 2.02 2.07 1x5tA16 PRO 77 HG2 -0.06 0.02 0.17 -0.04 2.03 2.11 1x5tA16 PRO 77 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1x5tA16 PRO 77 HD2 -0.14 0.10 0.19 -0.04 3.68 3.78 1x5tA16 PRO 77 HD3 -0.32 0.07 0.11 -0.04 3.65 3.47 1x5tA16 ILE 78 H -0.09 0.36 0.37 -0.55 8.25 8.34 1x5tA16 ILE 78 HA -0.07 0.36 0.76 -0.75 4.18 4.47 1x5tA16 ILE 78 HB -0.02 -0.11 0.04 -0.04 1.89 1.76 1x5tA16 ILE 78 HG12 -0.04 0.27 0.10 -0.04 1.49 1.78 1x5tA16 ILE 78 HG13 -0.05 0.02 -0.23 -0.04 1.21 0.92 1x5tA16 ILE 78 HG23 -0.03 0.04 0.00 -0.04 0.93 0.90 1x5tA16 ILE 78 HD13 -0.01 -0.06 -0.10 -0.04 0.88 0.67 1x5tA16 THR 79 H -0.10 0.19 0.30 -0.55 8.28 8.13 1x5tA16 THR 79 HA -0.06 0.06 0.92 -0.75 4.39 4.57 1x5tA16 THR 79 HB -0.04 0.11 -0.13 -0.04 4.32 4.22 1x5tA16 THR 79 HG23 -0.11 -0.01 0.00 -0.04 1.22 1.05 1x5tA16 VAL 80 H -0.06 0.21 0.10 -0.55 8.24 7.94 1x5tA16 VAL 80 HA -0.08 0.36 0.98 -0.75 4.13 4.65 1x5tA16 VAL 80 HB -0.10 0.00 -0.10 -0.04 2.12 1.88 1x5tA16 VAL 80 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1x5tA16 VAL 80 HG23 -0.04 0.02 -0.46 -0.04 0.95 0.42 1x5tA16 SER 81 H -0.00 0.57 0.21 -0.55 8.46 8.69 1x5tA16 SER 81 HA 0.00 0.09 0.76 -0.75 4.49 4.60 1x5tA16 SER 81 HB2 0.13 -0.02 -0.06 -0.04 3.95 3.96 1x5tA16 SER 81 HB3 0.11 0.07 -0.03 -0.04 3.93 4.04 1x5tA16 TYR 82 H 0.09 0.14 0.10 -0.55 8.29 8.08 1x5tA16 TYR 82 HA 0.14 0.08 0.43 -0.75 4.56 4.45 1x5tA16 TYR 82 HB2 0.08 -0.00 0.06 -0.04 3.06 3.15 1x5tA16 TYR 82 HB3 0.12 0.02 -0.22 -0.04 2.98 2.86 1x5tA16 TYR 82 HD2 0.11 0.05 0.04 -0.04 7.15 7.30 1x5tA16 TYR 82 HE2 0.11 0.02 -0.01 -0.04 6.85 6.94 1x5tA16 ALA 83 H 0.36 0.24 0.09 -0.55 8.40 8.55 1x5tA16 ALA 83 HA 0.12 0.12 0.43 -0.75 4.34 4.26 1x5tA16 ALA 83 HB3 0.35 -0.02 -0.04 -0.04 1.41 1.67 1x5tA16 PHE 84 H 0.42 0.10 -0.10 -0.55 8.34 8.20 1x5tA16 PHE 84 HA 0.03 0.21 0.88 -0.75 4.62 4.99 1x5tA16 PHE 84 HB2 0.04 0.04 0.18 -0.04 3.15 3.37 1x5tA16 PHE 84 HB3 0.01 0.02 0.00 -0.04 3.06 3.05 1x5tA16 PHE 84 HD2 0.03 -0.05 -0.07 -0.04 7.28 7.15 1x5tA16 PHE 84 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1x5tA16 PHE 84 HZ -0.05 0.00 -0.04 -0.04 7.32 7.19 1x5tA16 LYS 85 H 0.04 0.28 -0.07 -0.55 8.42 8.13 1x5tA16 LYS 85 HA 0.03 0.10 0.74 -0.75 4.32 4.44 1x5tA16 LYS 85 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1x5tA16 LYS 85 HB3 0.04 0.01 0.00 -0.04 1.79 1.80 1x5tA16 LYS 85 HG2 0.13 -0.02 -0.03 -0.04 1.46 1.50 1x5tA16 LYS 85 HG3 0.17 0.08 -0.22 -0.04 1.46 1.44 1x5tA16 LYS 85 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 1x5tA16 LYS 85 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 1x5tA16 LYS 85 HE2 0.12 -0.02 0.00 -0.04 2.99 3.05 1x5tA16 LYS 85 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1x5tA16 LYS 86 H 0.00 0.31 0.21 -0.55 8.42 8.39 1x5tA16 LYS 86 HA 0.01 0.13 0.54 -0.75 4.32 4.26 1x5tA16 LYS 86 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 1x5tA16 LYS 86 HB3 0.04 0.11 -0.07 -0.04 1.79 1.83 1x5tA16 LYS 86 HG2 0.10 0.00 -0.21 -0.04 1.46 1.30 1x5tA16 LYS 86 HG3 0.07 0.02 -0.32 -0.04 1.46 1.19 1x5tA16 LYS 86 HD2 0.01 -0.01 -0.20 -0.04 1.69 1.45 1x5tA16 LYS 86 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.53 1x5tA16 LYS 86 HE2 -0.00 0.07 -0.07 -0.04 2.99 2.95 1x5tA16 LYS 86 HE3 -0.02 -0.01 -0.76 -0.04 2.99 2.16 1x5tA16 ASP 87 H 0.00 0.28 0.17 -0.55 8.40 8.30 1x5tA16 ASP 87 HA -0.02 0.09 0.55 -0.75 4.63 4.49 1x5tA16 ASP 87 HB2 -0.01 -0.03 -0.17 -0.04 2.71 2.46 1x5tA16 ASP 87 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.62 1x5tA16 SER 88 H -0.02 0.14 0.11 -0.55 8.46 8.14 1x5tA16 SER 88 HA -0.01 0.07 0.46 -0.75 4.49 4.25 1x5tA16 SER 88 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 1x5tA16 SER 88 HB3 -0.02 0.00 0.13 -0.04 3.93 4.01 1x5tA16 LYS 89 H -0.00 0.33 0.45 -0.55 8.42 8.63 1x5tA16 LYS 89 HA -0.01 0.13 0.72 -0.75 4.32 4.41 1x5tA16 LYS 89 HB2 -0.00 -0.10 0.09 -0.04 1.87 1.82 1x5tA16 LYS 89 HB3 -0.01 0.02 -0.25 -0.04 1.79 1.52 1x5tA16 LYS 89 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1x5tA16 LYS 89 HG3 -0.00 0.13 0.13 -0.04 1.46 1.68 1x5tA16 LYS 89 HD2 0.00 0.00 -0.08 -0.04 1.69 1.57 1x5tA16 LYS 89 HD3 -0.00 0.01 -0.50 -0.04 1.68 1.16 1x5tA16 LYS 89 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1x5tA16 LYS 89 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 1x5tA16 GLY 90 H -0.00 0.08 0.06 -0.55 8.43 8.03 1x5tA16 GLY 90 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 1x5tA16 GLY 90 HA3 -0.00 0.14 0.67 -0.51 4.01 4.31 1x5tA16 SER 91 H -0.00 0.19 0.22 -0.55 8.46 8.32 1x5tA16 SER 91 HA -0.00 0.21 0.75 -0.75 4.49 4.69 1x5tA16 SER 91 HB2 -0.00 0.01 -0.17 -0.04 3.95 3.74 1x5tA16 SER 91 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 1x5tA16 GLY 92 H -0.00 0.12 0.01 -0.55 8.43 8.01 1x5tA16 GLY 92 HA2 -0.00 0.14 0.52 -0.51 4.01 4.16 1x5tA16 GLY 92 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1x5tA16 PRO 93 HA -0.00 0.04 0.48 -0.51 4.44 4.45 1x5tA16 PRO 93 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1x5tA16 PRO 93 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1x5tA16 PRO 93 HG2 -0.00 0.06 0.14 -0.04 2.03 2.18 1x5tA16 PRO 93 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1x5tA16 PRO 93 HD2 -0.00 0.16 0.08 -0.04 3.68 3.88 1x5tA16 PRO 93 HD3 -0.00 0.03 0.05 -0.04 3.65 3.69 1x5tA16 SER 94 H -0.00 0.22 0.25 -0.55 8.46 8.38 1x5tA16 SER 94 HA -0.00 0.12 0.88 -0.75 4.49 4.74 1x5tA16 SER 94 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1x5tA16 SER 94 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 1x5tA16 SER 95 H -0.00 0.15 0.12 -0.55 8.46 8.19 1x5tA16 SER 95 HA -0.00 0.17 0.82 -0.75 4.49 4.73 1x5tA16 SER 95 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 1x5tA16 SER 95 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 1x5tA16 GLY 96 H -0.00 0.13 0.07 -0.55 8.43 8.07 1x5tA16 GLY 96 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 1x5tA16 GLY 96 HA3 -0.00 0.26 0.64 -0.51 4.01 4.40