============================================================================= 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 3 1.000 25.156 -3.529 -2.274 -99.200 -91.000 HIS 6 0.900 28.692 6.594 -9.182 -99.200 -91.000 PHE 18 1.000 27.395 10.961 0.445 -99.200 -91.000 PHE 33 1.000 30.250 5.652 0.895 -99.200 -91.000 HIS 40 0.900 30.961 16.493 -3.652 -99.200 -91.000 PHE 56 1.000 33.035 5.382 7.215 -99.200 -91.000 TYR 64 0.840 37.083 5.648 3.213 -99.200 -91.000 PHE 68 1.000 29.266 0.571 5.540 -99.200 -91.000 TYR 74 0.840 27.635 1.449 10.002 -99.200 -91.000 HIS 81 0.900 30.184 20.043 -0.842 -99.200 -91.000 TYR 82 0.840 26.209 17.390 9.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ziaA1 ALA 1 HA -0.10 -0.08 0.22 -0.75 4.34 3.63 1ziaA1 ALA 1 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 1ziaA1 ASP 2 H -0.23 0.13 0.16 -0.55 8.40 7.91 1ziaA1 ASP 2 HA -0.00 0.29 0.97 -0.75 4.63 5.13 1ziaA1 ASP 2 HB2 -0.11 -0.05 0.11 -0.04 2.71 2.61 1ziaA1 ASP 2 HB3 -0.06 0.01 0.05 -0.04 2.70 2.66 1ziaA1 PHE 3 H 0.14 0.57 0.40 -0.55 8.34 8.89 1ziaA1 PHE 3 HA -0.04 0.17 0.86 -0.75 4.62 4.86 1ziaA1 PHE 3 HB2 -0.08 -0.01 0.01 -0.04 3.15 3.02 1ziaA1 PHE 3 HB3 -0.07 0.01 0.08 -0.04 3.06 3.04 1ziaA1 PHE 3 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 1ziaA1 PHE 3 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.27 1ziaA1 PHE 3 HZ -0.02 -0.03 0.03 -0.04 7.32 7.26 1ziaA1 GLU 4 H 0.10 0.25 0.21 -0.55 8.60 8.61 1ziaA1 GLU 4 HA -0.11 0.26 1.06 -0.75 4.29 4.75 1ziaA1 GLU 4 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1ziaA1 GLU 4 HB3 -0.18 0.02 -0.08 -0.04 1.99 1.71 1ziaA1 GLU 4 HG2 -0.08 0.03 -0.05 -0.04 2.34 2.20 1ziaA1 GLU 4 HG3 -0.03 -0.04 -0.30 -0.04 2.34 1.93 1ziaA1 VAL 5 H -0.22 0.69 0.33 -0.55 8.24 8.48 1ziaA1 VAL 5 HA 0.04 0.29 0.91 -0.75 4.13 4.61 1ziaA1 VAL 5 HB -0.35 -0.09 -0.03 -0.04 2.12 1.61 1ziaA1 VAL 5 HG13 0.38 0.00 -0.35 -0.04 0.97 0.97 1ziaA1 VAL 5 HG23 -0.15 0.00 -0.27 -0.04 0.95 0.49 1ziaA1 HIS 6 H 0.23 0.75 0.28 -0.55 8.41 9.13 1ziaA1 HIS 6 HA 0.09 0.18 0.95 -0.75 4.63 5.09 1ziaA1 HIS 6 HB2 0.04 0.05 0.14 -0.04 3.26 3.45 1ziaA1 HIS 6 HB3 0.03 -0.02 -0.00 -0.04 3.20 3.16 1ziaA1 HIS 6 HD2 0.03 0.13 -0.03 -0.04 6.97 7.06 1ziaA1 HIS 6 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 1ziaA1 MET 7 H 0.10 0.52 0.34 -0.55 8.47 8.89 1ziaA1 MET 7 HA -0.29 0.23 0.80 -0.75 4.52 4.51 1ziaA1 MET 7 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 1ziaA1 MET 7 HB3 -0.32 -0.01 -0.08 -0.04 2.03 1.57 1ziaA1 MET 7 HG2 -0.00 0.05 -0.34 -0.04 2.63 2.31 1ziaA1 MET 7 HG3 0.19 0.01 -0.31 -0.04 2.56 2.41 1ziaA1 MET 7 HE3 0.16 0.01 -0.39 -0.04 2.10 1.84 1ziaA1 LEU 8 H -0.27 0.78 0.24 -0.55 8.37 8.57 1ziaA1 LEU 8 HA -0.04 0.13 0.99 -0.75 4.35 4.67 1ziaA1 LEU 8 HB2 -0.06 0.05 -0.13 -0.04 1.64 1.46 1ziaA1 LEU 8 HB3 -0.03 -0.07 -0.12 -0.04 1.64 1.38 1ziaA1 LEU 8 HG -0.01 0.06 -0.11 -0.04 1.64 1.54 1ziaA1 LEU 8 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1ziaA1 LEU 8 HD23 0.04 -0.02 -0.37 -0.04 0.89 0.49 1ziaA1 ASN 9 H 0.03 0.16 0.15 -0.55 8.53 8.33 1ziaA1 ASN 9 HA 0.02 0.08 0.43 -0.75 4.76 4.53 1ziaA1 ASN 9 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 1ziaA1 ASN 9 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1ziaA1 ASN 9 HD21 0.02 0.05 0.03 -0.04 7.03 7.10 1ziaA1 ASN 9 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1ziaA1 LYS 10 H -0.02 0.14 -0.08 -0.55 8.42 7.91 1ziaA1 LYS 10 HA -0.03 0.23 0.46 -0.75 4.32 4.23 1ziaA1 LYS 10 HB2 -0.01 0.07 -0.03 -0.04 1.87 1.86 1ziaA1 LYS 10 HB3 -0.02 0.09 0.05 -0.04 1.79 1.88 1ziaA1 LYS 10 HG2 -0.01 -0.12 -0.07 -0.04 1.46 1.22 1ziaA1 LYS 10 HG3 -0.01 0.02 -0.10 -0.04 1.46 1.33 1ziaA1 LYS 10 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.57 1ziaA1 LYS 10 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1ziaA1 LYS 10 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1ziaA1 LYS 10 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 1ziaA1 GLY 11 H -0.01 0.70 0.12 -0.55 8.43 8.69 1ziaA1 GLY 11 HA2 -0.01 0.18 0.71 -0.51 4.01 4.37 1ziaA1 GLY 11 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69 1ziaA1 LYS 12 H 0.00 0.15 0.11 -0.55 8.42 8.13 1ziaA1 LYS 12 HA 0.00 0.08 0.36 -0.75 4.32 4.01 1ziaA1 LYS 12 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1ziaA1 LYS 12 HB3 0.01 -0.04 0.19 -0.04 1.79 1.91 1ziaA1 LYS 12 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1ziaA1 LYS 12 HG3 0.01 0.05 -0.12 -0.04 1.46 1.36 1ziaA1 LYS 12 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1ziaA1 LYS 12 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1ziaA1 LYS 12 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ziaA1 LYS 12 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1ziaA1 ASP 13 H 0.01 0.04 -0.19 -0.55 8.40 7.71 1ziaA1 ASP 13 HA 0.01 0.13 0.52 -0.75 4.63 4.54 1ziaA1 ASP 13 HB2 0.03 -0.09 0.06 -0.04 2.71 2.67 1ziaA1 ASP 13 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 1ziaA1 GLY 14 H 0.00 0.48 -0.37 -0.55 8.43 7.99 1ziaA1 GLY 14 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 1ziaA1 GLY 14 HA3 0.00 0.21 0.93 -0.51 4.01 4.64 1ziaA1 ALA 15 H -0.01 0.12 0.15 -0.55 8.40 8.11 1ziaA1 ALA 15 HA -0.03 0.13 0.66 -0.75 4.34 4.34 1ziaA1 ALA 15 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1ziaA1 MET 16 H -0.07 0.56 0.17 -0.55 8.47 8.58 1ziaA1 MET 16 HA -0.16 0.07 0.39 -0.75 4.52 4.07 1ziaA1 MET 16 HB2 -0.04 0.23 0.02 -0.04 2.15 2.32 1ziaA1 MET 16 HB3 -0.10 -0.10 0.05 -0.04 2.03 1.84 1ziaA1 MET 16 HG2 -0.11 -0.04 -0.16 -0.04 2.63 2.27 1ziaA1 MET 16 HG3 -0.22 -0.05 -0.03 -0.04 2.56 2.22 1ziaA1 MET 16 HE3 -0.19 -0.01 0.01 -0.04 2.10 1.87 1ziaA1 VAL 17 H -0.15 0.37 0.03 -0.55 8.24 7.94 1ziaA1 VAL 17 HA -0.01 0.27 0.94 -0.75 4.13 4.58 1ziaA1 VAL 17 HB 0.04 0.15 -0.17 -0.04 2.12 2.10 1ziaA1 VAL 17 HG13 0.01 -0.00 -0.52 -0.04 0.97 0.42 1ziaA1 VAL 17 HG23 -0.03 -0.08 -0.34 -0.04 0.95 0.47 1ziaA1 PHE 18 H 0.23 0.30 0.12 -0.55 8.34 8.44 1ziaA1 PHE 18 HA 0.06 0.21 0.77 -0.75 4.62 4.91 1ziaA1 PHE 18 HB2 0.08 0.06 -0.03 -0.04 3.15 3.23 1ziaA1 PHE 18 HB3 0.13 0.11 -0.23 -0.04 3.06 3.03 1ziaA1 PHE 18 HD2 0.18 0.07 -0.36 -0.04 7.28 7.12 1ziaA1 PHE 18 HE2 0.08 0.01 -0.42 -0.04 7.38 7.02 1ziaA1 PHE 18 HZ -0.01 0.06 -0.39 -0.04 7.32 6.94 1ziaA1 GLU 19 H 0.19 0.63 0.15 -0.55 8.60 9.02 1ziaA1 GLU 19 HA 0.11 0.03 0.76 -0.75 4.29 4.44 1ziaA1 GLU 19 HB2 0.09 0.00 0.07 -0.04 2.09 2.21 1ziaA1 GLU 19 HB3 0.07 0.02 -0.00 -0.04 1.99 2.04 1ziaA1 GLU 19 HG2 0.05 0.03 -0.02 -0.04 2.34 2.36 1ziaA1 GLU 19 HG3 0.04 0.00 -0.40 -0.04 2.34 1.95 1ziaA1 PRO 20 HA 0.08 0.03 0.43 -0.51 4.44 4.46 1ziaA1 PRO 20 HB2 0.03 0.12 0.06 -0.04 2.28 2.45 1ziaA1 PRO 20 HB3 0.05 0.01 0.16 -0.04 2.02 2.20 1ziaA1 PRO 20 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 1ziaA1 PRO 20 HG3 0.05 0.04 0.13 -0.04 2.03 2.21 1ziaA1 PRO 20 HD2 0.08 0.13 0.43 -0.04 3.68 4.28 1ziaA1 PRO 20 HD3 0.10 0.10 0.33 -0.04 3.65 4.13 1ziaA1 ALA 21 H 0.07 0.11 0.17 -0.55 8.40 8.20 1ziaA1 ALA 21 HA 0.12 0.15 0.73 -0.75 4.34 4.60 1ziaA1 ALA 21 HB3 0.09 0.05 0.19 -0.04 1.41 1.69 1ziaA1 SER 22 H 0.02 0.14 -0.10 -0.55 8.46 7.98 1ziaA1 SER 22 HA -0.02 0.21 0.75 -0.75 4.49 4.68 1ziaA1 SER 22 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 1ziaA1 SER 22 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 1ziaA1 LEU 23 H -0.08 0.46 0.19 -0.55 8.37 8.39 1ziaA1 LEU 23 HA -0.11 0.12 0.76 -0.75 4.35 4.38 1ziaA1 LEU 23 HB2 -0.11 0.03 -0.28 -0.04 1.64 1.23 1ziaA1 LEU 23 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.36 1ziaA1 LEU 23 HG -0.53 0.05 -0.36 -0.04 1.64 0.77 1ziaA1 LEU 23 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.75 1ziaA1 LEU 23 HD23 -0.29 -0.01 -0.19 -0.04 0.89 0.35 1ziaA1 LYS 24 H -0.17 0.21 0.15 -0.55 8.42 8.05 1ziaA1 LYS 24 HA -0.17 0.28 1.07 -0.75 4.32 4.75 1ziaA1 LYS 24 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.77 1ziaA1 LYS 24 HB3 -0.08 -0.04 0.12 -0.04 1.79 1.76 1ziaA1 LYS 24 HG2 -0.08 0.06 -0.13 -0.04 1.46 1.28 1ziaA1 LYS 24 HG3 -0.07 0.05 0.01 -0.04 1.46 1.41 1ziaA1 LYS 24 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 1ziaA1 LYS 24 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1ziaA1 LYS 24 HE2 -0.02 -0.03 -0.18 -0.04 2.99 2.71 1ziaA1 LYS 24 HE3 -0.02 0.12 -0.36 -0.04 2.99 2.69 1ziaA1 VAL 25 H -0.22 0.76 0.33 -0.55 8.24 8.56 1ziaA1 VAL 25 HA -0.28 0.16 0.82 -0.75 4.13 4.07 1ziaA1 VAL 25 HB -0.09 -0.03 0.07 -0.04 2.12 2.03 1ziaA1 VAL 25 HG13 -0.91 -0.01 -0.30 -0.04 0.97 -0.29 1ziaA1 VAL 25 HG23 -0.21 0.03 -0.29 -0.04 0.95 0.44 1ziaA1 ALA 26 H 0.08 0.16 0.12 -0.55 8.40 8.22 1ziaA1 ALA 26 HA 0.01 0.07 0.80 -0.75 4.34 4.47 1ziaA1 ALA 26 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1ziaA1 PRO 27 HA 0.07 0.10 0.35 -0.51 4.44 4.45 1ziaA1 PRO 27 HB2 0.04 -0.02 0.09 -0.04 2.28 2.36 1ziaA1 PRO 27 HB3 0.06 0.16 0.07 -0.04 2.02 2.26 1ziaA1 PRO 27 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1ziaA1 PRO 27 HG3 0.04 0.08 -0.06 -0.04 2.03 2.04 1ziaA1 PRO 27 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 1ziaA1 PRO 27 HD3 0.02 0.02 0.26 -0.04 3.65 3.91 1ziaA1 GLY 28 H 0.09 0.55 0.28 -0.55 8.43 8.80 1ziaA1 GLY 28 HA2 0.04 -0.02 0.39 -0.51 4.01 3.91 1ziaA1 GLY 28 HA3 0.04 0.06 0.61 -0.51 4.01 4.22 1ziaA1 ASP 29 H 0.09 0.49 -0.21 -0.55 8.40 8.23 1ziaA1 ASP 29 HA 0.09 0.23 0.64 -0.75 4.63 4.84 1ziaA1 ASP 29 HB2 0.13 -0.05 0.08 -0.04 2.71 2.82 1ziaA1 ASP 29 HB3 0.30 0.07 0.07 -0.04 2.70 3.10 1ziaA1 THR 30 H 0.11 0.63 0.42 -0.55 8.28 8.89 1ziaA1 THR 30 HA 0.03 0.30 0.99 -0.75 4.39 4.96 1ziaA1 THR 30 HB 0.01 0.04 0.20 -0.04 4.32 4.53 1ziaA1 THR 30 HG23 -0.05 -0.05 -0.22 -0.04 1.22 0.87 1ziaA1 VAL 31 H 0.02 0.63 0.31 -0.55 8.24 8.65 1ziaA1 VAL 31 HA 0.04 0.18 0.89 -0.75 4.13 4.48 1ziaA1 VAL 31 HB 0.15 -0.03 0.03 -0.04 2.12 2.23 1ziaA1 VAL 31 HG13 -0.59 -0.02 -0.39 -0.04 0.97 -0.07 1ziaA1 VAL 31 HG23 0.07 0.00 -0.28 -0.04 0.95 0.70 1ziaA1 THR 32 H -0.11 0.63 0.30 -0.55 8.28 8.56 1ziaA1 THR 32 HA -0.03 0.25 0.87 -0.75 4.39 4.73 1ziaA1 THR 32 HB -0.07 -0.00 0.11 -0.04 4.32 4.31 1ziaA1 THR 32 HG23 -0.01 -0.02 -0.33 -0.04 1.22 0.82 1ziaA1 PHE 33 H 0.29 0.68 0.24 -0.55 8.34 9.00 1ziaA1 PHE 33 HA 0.10 0.25 0.74 -0.75 4.62 4.95 1ziaA1 PHE 33 HB2 0.22 -0.02 0.20 -0.04 3.15 3.50 1ziaA1 PHE 33 HB3 0.24 -0.01 -0.08 -0.04 3.06 3.17 1ziaA1 PHE 33 HD2 0.24 0.10 -0.12 -0.04 7.28 7.46 1ziaA1 PHE 33 HE2 0.02 0.02 -0.20 -0.04 7.38 7.18 1ziaA1 PHE 33 HZ 0.18 0.02 -0.23 -0.04 7.32 7.24 1ziaA1 ILE 34 H 0.03 0.78 0.38 -0.55 8.25 8.89 1ziaA1 ILE 34 HA 0.07 0.17 0.83 -0.75 4.18 4.49 1ziaA1 ILE 34 HB -0.34 -0.02 0.09 -0.04 1.89 1.58 1ziaA1 ILE 34 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.24 1ziaA1 ILE 34 HG13 -0.10 -0.01 -0.43 -0.04 1.21 0.63 1ziaA1 ILE 34 HG23 0.04 -0.02 -0.30 -0.04 0.93 0.61 1ziaA1 ILE 34 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.50 1ziaA1 PRO 35 HA 0.13 0.08 0.36 -0.51 4.44 4.50 1ziaA1 PRO 35 HB2 0.09 -0.01 0.09 -0.04 2.28 2.41 1ziaA1 PRO 35 HB3 0.11 0.01 -0.06 -0.04 2.02 2.03 1ziaA1 PRO 35 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 1ziaA1 PRO 35 HG3 0.07 0.21 -0.20 -0.04 2.03 2.07 1ziaA1 PRO 35 HD2 0.07 0.03 0.11 -0.04 3.68 3.85 1ziaA1 PRO 35 HD3 0.11 0.33 -0.04 -0.04 3.65 4.01 1ziaA1 THR 36 H 0.13 0.31 0.42 -0.55 8.28 8.59 1ziaA1 THR 36 HA 0.11 0.00 0.37 -0.75 4.39 4.12 1ziaA1 THR 36 HB 0.11 0.06 0.11 -0.04 4.32 4.56 1ziaA1 THR 36 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 1ziaA1 ASP 37 H 0.13 0.43 0.14 -0.55 8.40 8.55 1ziaA1 ASP 37 HA 0.07 0.15 0.87 -0.75 4.63 4.97 1ziaA1 ASP 37 HB2 0.19 -0.04 0.07 -0.04 2.71 2.90 1ziaA1 ASP 37 HB3 0.14 0.13 0.02 -0.04 2.70 2.95 1ziaA1 LYS 38 H 0.04 0.10 0.11 -0.55 8.42 8.11 1ziaA1 LYS 38 HA 0.04 0.15 0.59 -0.75 4.32 4.34 1ziaA1 LYS 38 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1ziaA1 LYS 38 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1ziaA1 LYS 38 HG2 0.02 -0.00 0.06 -0.04 1.46 1.50 1ziaA1 LYS 38 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1ziaA1 LYS 38 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1ziaA1 LYS 38 HD3 0.04 0.09 -0.12 -0.04 1.68 1.64 1ziaA1 LYS 38 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1ziaA1 LYS 38 HE3 0.03 0.07 0.01 -0.04 2.99 3.05 1ziaA1 GLY 39 H -0.04 0.13 0.17 -0.55 8.43 8.14 1ziaA1 GLY 39 HA2 -0.09 0.00 0.30 -0.51 4.01 3.71 1ziaA1 GLY 39 HA3 -0.17 0.15 0.55 -0.51 4.01 4.03 1ziaA1 HIS 40 H -0.02 0.13 -0.00 -0.55 8.41 7.97 1ziaA1 HIS 40 HA 0.03 0.18 0.89 -0.75 4.63 4.97 1ziaA1 HIS 40 HB2 0.01 0.03 -0.12 -0.04 3.26 3.14 1ziaA1 HIS 40 HB3 -0.03 0.07 -0.04 -0.04 3.20 3.16 1ziaA1 HIS 40 HD2 0.01 0.25 -0.42 -0.04 6.97 6.77 1ziaA1 HIS 40 HE1 -0.31 0.00 -0.20 -0.04 7.75 7.20 1ziaA1 ASN 41 H 0.11 0.19 0.14 -0.55 8.53 8.42 1ziaA1 ASN 41 HA 0.05 0.22 0.47 -0.75 4.76 4.76 1ziaA1 ASN 41 HB2 -0.05 0.09 -0.26 -0.04 2.88 2.62 1ziaA1 ASN 41 HB3 -0.01 -0.08 -0.45 -0.04 2.79 2.21 1ziaA1 ASN 41 HD21 -0.06 -0.10 -0.10 -0.04 7.03 6.74 1ziaA1 ASN 41 HD22 -0.07 0.55 -0.01 -0.04 7.74 8.16 1ziaA1 VAL 42 H -0.08 0.22 0.15 -0.55 8.24 7.98 1ziaA1 VAL 42 HA 0.11 0.36 0.85 -0.75 4.13 4.70 1ziaA1 VAL 42 HB -0.06 0.03 -0.23 -0.04 2.12 1.81 1ziaA1 VAL 42 HG13 -0.24 -0.01 -0.10 -0.04 0.97 0.58 1ziaA1 VAL 42 HG23 -0.58 0.02 -0.16 -0.04 0.95 0.19 1ziaA1 GLU 43 H -0.10 0.61 0.35 -0.55 8.60 8.91 1ziaA1 GLU 43 HA -0.20 0.20 0.84 -0.75 4.29 4.38 1ziaA1 GLU 43 HB2 -0.11 -0.08 -0.09 -0.04 2.09 1.77 1ziaA1 GLU 43 HB3 -0.15 -0.05 -0.03 -0.04 1.99 1.73 1ziaA1 GLU 43 HG2 -0.20 0.32 0.02 -0.04 2.34 2.44 1ziaA1 GLU 43 HG3 -0.14 0.07 0.24 -0.04 2.34 2.46 1ziaA1 THR 44 H -0.54 0.42 0.32 -0.55 8.28 7.93 1ziaA1 THR 44 HA -0.33 0.20 0.73 -0.75 4.39 4.23 1ziaA1 THR 44 HB -0.21 0.11 0.03 -0.04 4.32 4.21 1ziaA1 THR 44 HG23 -0.83 0.03 0.01 -0.04 1.22 0.39 1ziaA1 ILE 45 H -0.15 0.70 0.23 -0.55 8.25 8.48 1ziaA1 ILE 45 HA -0.21 0.05 0.68 -0.75 4.18 3.95 1ziaA1 ILE 45 HB -0.07 -0.00 -0.01 -0.04 1.89 1.76 1ziaA1 ILE 45 HG12 -0.31 -0.04 -0.21 -0.04 1.49 0.89 1ziaA1 ILE 45 HG13 -0.15 -0.03 -0.47 -0.04 1.21 0.52 1ziaA1 ILE 45 HG23 -0.04 0.05 -0.18 -0.04 0.93 0.73 1ziaA1 ILE 45 HD13 0.03 0.02 -0.21 -0.04 0.88 0.68 1ziaA1 LYS 46 H -0.10 0.12 0.10 -0.55 8.42 7.98 1ziaA1 LYS 46 HA -0.06 -0.01 0.28 -0.75 4.32 3.77 1ziaA1 LYS 46 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1ziaA1 LYS 46 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1ziaA1 LYS 46 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.40 1ziaA1 LYS 46 HG3 -0.07 0.01 0.07 -0.04 1.46 1.44 1ziaA1 LYS 46 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1ziaA1 LYS 46 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1ziaA1 LYS 46 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1ziaA1 LYS 46 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1ziaA1 GLY 47 H -0.04 0.09 0.17 -0.55 8.43 8.10 1ziaA1 GLY 47 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.81 1ziaA1 GLY 47 HA3 -0.02 0.11 0.52 -0.51 4.01 4.11 1ziaA1 MET 48 H -0.06 0.47 -0.19 -0.55 8.47 8.14 1ziaA1 MET 48 HA -0.06 0.25 1.02 -0.75 4.52 4.98 1ziaA1 MET 48 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 1ziaA1 MET 48 HB3 -0.04 -0.13 0.20 -0.04 2.03 2.02 1ziaA1 MET 48 HG2 -0.02 0.12 -0.15 -0.04 2.63 2.54 1ziaA1 MET 48 HG3 -0.02 0.10 -0.42 -0.04 2.56 2.19 1ziaA1 MET 48 HE3 0.01 0.04 -0.08 -0.04 2.10 2.02 1ziaA1 ILE 49 H -0.10 0.17 -0.09 -0.55 8.25 7.68 1ziaA1 ILE 49 HA -0.35 0.25 0.89 -0.75 4.18 4.21 1ziaA1 ILE 49 HB -0.17 0.07 -0.04 -0.04 1.89 1.72 1ziaA1 ILE 49 HG12 -0.07 -0.14 -0.05 -0.04 1.49 1.18 1ziaA1 ILE 49 HG13 -0.08 0.07 -0.16 -0.04 1.21 1.00 1ziaA1 ILE 49 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1ziaA1 ILE 49 HD13 -0.02 -0.00 -0.27 -0.04 0.88 0.55 1ziaA1 PRO 50 HA -0.12 0.03 0.47 -0.51 4.44 4.31 1ziaA1 PRO 50 HB2 -0.09 0.21 -0.05 -0.04 2.28 2.32 1ziaA1 PRO 50 HB3 -0.13 -0.17 0.15 -0.04 2.02 1.83 1ziaA1 PRO 50 HG2 -0.30 0.09 -0.28 -0.04 2.03 1.51 1ziaA1 PRO 50 HG3 -0.39 -0.10 -0.34 -0.04 2.03 1.16 1ziaA1 PRO 50 HD2 -0.98 0.03 0.02 -0.04 3.68 2.71 1ziaA1 PRO 50 HD3 -0.92 0.36 -0.05 -0.04 3.65 3.01 1ziaA1 ASP 51 H -0.05 0.06 0.15 -0.55 8.40 8.02 1ziaA1 ASP 51 HA -0.02 0.05 0.44 -0.75 4.63 4.35 1ziaA1 ASP 51 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1ziaA1 ASP 51 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1ziaA1 GLY 52 H 0.00 0.12 0.19 -0.55 8.43 8.19 1ziaA1 GLY 52 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1ziaA1 GLY 52 HA3 0.03 0.08 0.42 -0.51 4.01 4.03 1ziaA1 ALA 53 H 0.02 0.40 -0.35 -0.55 8.40 7.92 1ziaA1 ALA 53 HA 0.13 0.07 0.77 -0.75 4.34 4.56 1ziaA1 ALA 53 HB3 0.17 0.03 -0.06 -0.04 1.41 1.50 1ziaA1 GLU 54 H 0.16 0.14 0.16 -0.55 8.60 8.51 1ziaA1 GLU 54 HA 0.06 0.20 0.98 -0.75 4.29 4.78 1ziaA1 GLU 54 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 1ziaA1 GLU 54 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 1ziaA1 GLU 54 HG2 0.11 -0.08 0.09 -0.04 2.34 2.42 1ziaA1 GLU 54 HG3 0.14 0.13 -0.16 -0.04 2.34 2.41 1ziaA1 ALA 55 H 0.03 0.07 0.12 -0.55 8.40 8.08 1ziaA1 ALA 55 HA -0.06 0.07 0.42 -0.75 4.34 4.01 1ziaA1 ALA 55 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1ziaA1 PHE 56 H -0.35 0.16 0.28 -0.55 8.34 7.87 1ziaA1 PHE 56 HA 0.01 0.20 0.68 -0.75 4.62 4.76 1ziaA1 PHE 56 HB2 0.08 -0.03 0.02 -0.04 3.15 3.18 1ziaA1 PHE 56 HB3 0.06 0.13 -0.03 -0.04 3.06 3.18 1ziaA1 PHE 56 HD2 -0.04 0.08 -0.28 -0.04 7.28 7.00 1ziaA1 PHE 56 HE2 -0.09 0.00 -0.20 -0.04 7.38 7.05 1ziaA1 PHE 56 HZ 0.10 0.03 -0.19 -0.04 7.32 7.22 1ziaA1 LYS 57 H 0.11 0.27 0.10 -0.55 8.42 8.34 1ziaA1 LYS 57 HA -0.07 0.18 0.95 -0.75 4.32 4.62 1ziaA1 LYS 57 HB2 -0.07 0.02 -0.08 -0.04 1.87 1.70 1ziaA1 LYS 57 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1ziaA1 LYS 57 HG2 -0.08 0.16 -0.22 -0.04 1.46 1.28 1ziaA1 LYS 57 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.33 1ziaA1 LYS 57 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1ziaA1 LYS 57 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 1ziaA1 LYS 57 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 1ziaA1 LYS 57 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1ziaA1 SER 58 H -0.26 0.67 0.34 -0.55 8.46 8.67 1ziaA1 SER 58 HA -0.48 0.13 0.61 -0.75 4.49 4.00 1ziaA1 SER 58 HB2 -0.39 0.01 0.14 -0.04 3.95 3.66 1ziaA1 SER 58 HB3 -1.41 0.01 0.09 -0.04 3.93 2.58 1ziaA1 LYS 59 H -0.07 0.13 0.17 -0.55 8.42 8.09 1ziaA1 LYS 59 HA -0.04 0.13 0.58 -0.75 4.32 4.24 1ziaA1 LYS 59 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1ziaA1 LYS 59 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1ziaA1 LYS 59 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1ziaA1 LYS 59 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1ziaA1 LYS 59 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1ziaA1 LYS 59 HD3 -0.03 0.04 -0.18 -0.04 1.68 1.47 1ziaA1 LYS 59 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1ziaA1 LYS 59 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ziaA1 ILE 60 H -0.02 0.11 0.12 -0.55 8.25 7.90 1ziaA1 ILE 60 HA -0.00 0.13 0.19 -0.75 4.18 3.74 1ziaA1 ILE 60 HB -0.02 -0.00 0.10 -0.04 1.89 1.93 1ziaA1 ILE 60 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 1ziaA1 ILE 60 HG13 -0.04 0.03 -0.01 -0.04 1.21 1.14 1ziaA1 ILE 60 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1ziaA1 ILE 60 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.55 1ziaA1 ASN 61 H 0.04 0.53 0.33 -0.55 8.53 8.88 1ziaA1 ASN 61 HA 0.05 -0.00 0.44 -0.75 4.76 4.50 1ziaA1 ASN 61 HB2 0.02 0.25 -0.05 -0.04 2.88 3.05 1ziaA1 ASN 61 HB3 0.03 0.01 0.18 -0.04 2.79 2.96 1ziaA1 ASN 61 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1ziaA1 ASN 61 HD22 0.00 0.09 -0.07 -0.04 7.74 7.72 1ziaA1 GLU 62 H 0.05 0.39 -0.28 -0.55 8.60 8.20 1ziaA1 GLU 62 HA 0.06 0.13 0.85 -0.75 4.29 4.57 1ziaA1 GLU 62 HB2 0.09 0.03 0.03 -0.04 2.09 2.20 1ziaA1 GLU 62 HB3 0.05 0.00 -0.00 -0.04 1.99 2.00 1ziaA1 GLU 62 HG2 0.03 0.17 0.10 -0.04 2.34 2.60 1ziaA1 GLU 62 HG3 0.16 -0.01 -0.34 -0.04 2.34 2.12 1ziaA1 ASN 63 H 0.07 0.13 0.18 -0.55 8.53 8.36 1ziaA1 ASN 63 HA 0.11 0.24 0.69 -0.75 4.76 5.04 1ziaA1 ASN 63 HB2 0.05 -0.04 0.21 -0.04 2.88 3.05 1ziaA1 ASN 63 HB3 0.04 -0.00 0.01 -0.04 2.79 2.80 1ziaA1 ASN 63 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 1ziaA1 ASN 63 HD22 0.05 -0.05 0.13 -0.04 7.74 7.83 1ziaA1 TYR 64 H 0.27 0.56 0.27 -0.55 8.29 8.84 1ziaA1 TYR 64 HA 0.02 0.13 0.95 -0.75 4.56 4.90 1ziaA1 TYR 64 HB2 0.06 0.04 -0.06 -0.04 3.06 3.05 1ziaA1 TYR 64 HB3 0.13 -0.04 0.16 -0.04 2.98 3.20 1ziaA1 TYR 64 HD2 -0.05 -0.01 -0.09 -0.04 7.15 6.96 1ziaA1 TYR 64 HE2 -0.45 -0.00 -0.10 -0.04 6.85 6.25 1ziaA1 LYS 65 H -0.28 0.20 0.14 -0.55 8.42 7.93 1ziaA1 LYS 65 HA -0.13 0.22 0.87 -0.75 4.32 4.53 1ziaA1 LYS 65 HB2 -0.10 -0.02 -0.05 -0.04 1.87 1.66 1ziaA1 LYS 65 HB3 -0.18 -0.01 0.09 -0.04 1.79 1.65 1ziaA1 LYS 65 HG2 -0.10 0.01 -0.18 -0.04 1.46 1.16 1ziaA1 LYS 65 HG3 -0.09 -0.01 -0.11 -0.04 1.46 1.21 1ziaA1 LYS 65 HD2 -0.20 0.05 -0.80 -0.04 1.69 0.69 1ziaA1 LYS 65 HD3 -0.11 0.03 -0.27 -0.04 1.68 1.29 1ziaA1 LYS 65 HE2 -0.10 0.00 -0.11 -0.04 2.99 2.74 1ziaA1 LYS 65 HE3 -0.17 -0.03 -0.13 -0.04 2.99 2.62 1ziaA1 VAL 66 H -0.19 0.65 0.29 -0.55 8.24 8.44 1ziaA1 VAL 66 HA -0.53 0.20 1.06 -0.75 4.13 4.11 1ziaA1 VAL 66 HB -0.70 -0.03 -0.03 -0.04 2.12 1.31 1ziaA1 VAL 66 HG13 -0.95 0.03 -0.16 -0.04 0.97 -0.15 1ziaA1 VAL 66 HG23 -0.32 0.02 -0.17 -0.04 0.95 0.44 1ziaA1 THR 67 H -0.31 0.17 0.08 -0.55 8.28 7.68 1ziaA1 THR 67 HA -0.09 0.28 0.78 -0.75 4.39 4.60 1ziaA1 THR 67 HB -0.12 -0.09 0.08 -0.04 4.32 4.16 1ziaA1 THR 67 HG23 -0.02 0.07 -0.18 -0.04 1.22 1.05 1ziaA1 PHE 68 H 0.12 0.59 0.09 -0.55 8.34 8.59 1ziaA1 PHE 68 HA -0.12 0.01 0.60 -0.75 4.62 4.36 1ziaA1 PHE 68 HB2 -0.10 0.06 0.04 -0.04 3.15 3.10 1ziaA1 PHE 68 HB3 -0.19 0.06 -0.11 -0.04 3.06 2.79 1ziaA1 PHE 68 HD2 -0.70 0.07 -0.14 -0.04 7.28 6.46 1ziaA1 PHE 68 HE2 -0.19 -0.02 -0.15 -0.04 7.38 6.98 1ziaA1 PHE 68 HZ 0.23 -0.03 -0.18 -0.04 7.32 7.30 1ziaA1 THR 69 H 0.11 0.08 0.12 -0.55 8.28 8.05 1ziaA1 THR 69 HA 0.08 0.18 1.00 -0.75 4.39 4.90 1ziaA1 THR 69 HB 0.06 0.01 0.02 -0.04 4.32 4.37 1ziaA1 THR 69 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 1ziaA1 ALA 70 H 0.20 0.02 0.07 -0.55 8.40 8.15 1ziaA1 ALA 70 HA 0.10 0.08 0.39 -0.75 4.34 4.16 1ziaA1 ALA 70 HB3 0.12 0.03 -0.09 -0.04 1.41 1.43 1ziaA1 PRO 71 HA 0.12 0.15 0.46 -0.51 4.44 4.66 1ziaA1 PRO 71 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1ziaA1 PRO 71 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 1ziaA1 PRO 71 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1ziaA1 PRO 71 HG3 0.04 0.01 0.09 -0.04 2.03 2.13 1ziaA1 PRO 71 HD2 0.06 0.05 0.23 -0.04 3.68 3.97 1ziaA1 PRO 71 HD3 0.07 0.19 0.23 -0.04 3.65 4.09 1ziaA1 GLY 72 H 0.07 0.63 0.32 -0.55 8.43 8.91 1ziaA1 GLY 72 HA2 -0.01 -0.19 0.31 -0.51 4.01 3.61 1ziaA1 GLY 72 HA3 -0.06 0.15 0.79 -0.51 4.01 4.38 1ziaA1 VAL 73 H -0.07 0.02 0.07 -0.55 8.24 7.70 1ziaA1 VAL 73 HA 0.03 0.25 1.02 -0.75 4.13 4.67 1ziaA1 VAL 73 HB -0.04 -0.05 -0.02 -0.04 2.12 1.96 1ziaA1 VAL 73 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.71 1ziaA1 VAL 73 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 1ziaA1 TYR 74 H 0.16 0.70 0.31 -0.55 8.29 8.91 1ziaA1 TYR 74 HA -0.00 0.36 0.97 -0.75 4.56 5.13 1ziaA1 TYR 74 HB2 -0.05 -0.01 0.16 -0.04 3.06 3.12 1ziaA1 TYR 74 HB3 0.11 -0.02 -0.13 -0.04 2.98 2.90 1ziaA1 TYR 74 HD2 0.08 0.06 -0.14 -0.04 7.15 7.11 1ziaA1 TYR 74 HE2 0.17 0.06 -0.12 -0.04 6.85 6.92 1ziaA1 GLY 75 H -0.01 0.64 0.31 -0.55 8.43 8.83 1ziaA1 GLY 75 HA2 -0.00 0.23 0.94 -0.51 4.01 4.66 1ziaA1 GLY 75 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1ziaA1 VAL 76 H -0.07 0.70 0.35 -0.55 8.24 8.66 1ziaA1 VAL 76 HA -0.16 0.18 1.08 -0.75 4.13 4.47 1ziaA1 VAL 76 HB -0.27 -0.03 -0.02 -0.04 2.12 1.76 1ziaA1 VAL 76 HG13 0.04 -0.00 -0.34 -0.04 0.97 0.63 1ziaA1 VAL 76 HG23 -0.39 0.00 -0.24 -0.04 0.95 0.27 1ziaA1 LYS 77 H -0.14 0.77 0.36 -0.55 8.42 8.85 1ziaA1 LYS 77 HA 0.17 0.28 0.99 -0.75 4.32 5.01 1ziaA1 LYS 77 HB2 -0.04 0.03 -0.03 -0.04 1.87 1.78 1ziaA1 LYS 77 HB3 -0.22 0.01 -0.12 -0.04 1.79 1.41 1ziaA1 LYS 77 HG2 -0.27 0.13 -0.23 -0.04 1.46 1.05 1ziaA1 LYS 77 HG3 -0.16 -0.15 -0.44 -0.04 1.46 0.66 1ziaA1 LYS 77 HD2 -0.63 -0.00 -0.18 -0.04 1.69 0.84 1ziaA1 LYS 77 HD3 -1.17 0.00 -0.13 -0.04 1.68 0.35 1ziaA1 LYS 77 HE2 -0.31 0.13 -0.11 -0.04 2.99 2.66 1ziaA1 LYS 77 HE3 -0.22 -0.08 -0.12 -0.04 2.99 2.53 1ziaA1 CYS 78 H 0.29 0.69 0.15 -0.55 8.50 9.08 1ziaA1 CYS 78 HA 0.15 0.24 0.68 -0.75 4.58 4.89 1ziaA1 CYS 78 HB2 -0.00 0.16 0.03 -0.04 2.97 3.11 1ziaA1 CYS 78 HB3 0.14 0.05 0.07 -0.04 2.97 3.18 1ziaA1 THR 79 H 0.00 0.15 -0.10 -0.55 8.28 7.78 1ziaA1 THR 79 HA -0.04 0.06 0.18 -0.75 4.39 3.84 1ziaA1 THR 79 HB -0.05 0.01 0.07 -0.04 4.32 4.31 1ziaA1 THR 79 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 1ziaA1 PRO 80 HA -0.09 0.10 0.30 -0.51 4.44 4.24 1ziaA1 PRO 80 HB2 -0.59 0.07 -0.07 -0.04 2.28 1.65 1ziaA1 PRO 80 HB3 -0.20 0.01 0.06 -0.04 2.02 1.86 1ziaA1 PRO 80 HG2 -0.49 0.09 0.02 -0.04 2.03 1.61 1ziaA1 PRO 80 HG3 -0.21 0.08 0.02 -0.04 2.03 1.88 1ziaA1 PRO 80 HD2 -0.06 -0.06 -0.07 -0.04 3.68 3.44 1ziaA1 PRO 80 HD3 -0.09 0.11 0.06 -0.04 3.65 3.70 1ziaA1 HIS 81 H -0.04 0.21 -0.34 -0.55 8.41 7.70 1ziaA1 HIS 81 HA 0.07 0.18 0.89 -0.75 4.63 5.01 1ziaA1 HIS 81 HB2 0.10 0.03 0.05 -0.04 3.26 3.41 1ziaA1 HIS 81 HB3 0.08 0.02 0.14 -0.04 3.20 3.39 1ziaA1 HIS 81 HD2 0.04 0.04 -0.08 -0.04 6.97 6.92 1ziaA1 HIS 81 HE1 -0.32 0.09 -0.13 -0.04 7.75 7.34 1ziaA1 TYR 82 H 0.21 0.39 -0.18 -0.55 8.29 8.16 1ziaA1 TYR 82 HA 0.08 0.10 0.23 -0.75 4.56 4.23 1ziaA1 TYR 82 HB2 0.03 0.12 0.03 -0.04 3.06 3.21 1ziaA1 TYR 82 HB3 0.02 -0.03 0.10 -0.04 2.98 3.03 1ziaA1 TYR 82 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 1ziaA1 TYR 82 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1ziaA1 GLY 83 H 0.09 0.20 -0.12 -0.55 8.43 8.05 1ziaA1 GLY 83 HA2 -0.17 0.01 0.43 -0.51 4.01 3.77 1ziaA1 GLY 83 HA3 -0.03 0.06 0.31 -0.51 4.01 3.83 1ziaA1 MET 84 H 0.08 0.23 -0.48 -0.55 8.47 7.76 1ziaA1 MET 84 HA 0.02 0.08 0.60 -0.75 4.52 4.46 1ziaA1 MET 84 HB2 0.10 0.09 0.06 -0.04 2.15 2.37 1ziaA1 MET 84 HB3 0.03 0.04 0.11 -0.04 2.03 2.17 1ziaA1 MET 84 HG2 0.04 0.00 -0.03 -0.04 2.63 2.60 1ziaA1 MET 84 HG3 0.08 -0.11 -0.08 -0.04 2.56 2.41 1ziaA1 MET 84 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1ziaA1 GLY 85 H 0.04 0.29 -0.43 -0.55 8.43 7.79 1ziaA1 GLY 85 HA2 0.05 -0.08 0.09 -0.51 4.01 3.56 1ziaA1 GLY 85 HA3 0.04 0.14 0.28 -0.51 4.01 3.96 1ziaA1 MET 86 H 0.17 0.33 -0.09 -0.55 8.47 8.34 1ziaA1 MET 86 HA 0.12 0.31 0.70 -0.75 4.52 4.90 1ziaA1 MET 86 HB2 0.09 0.09 -0.00 -0.04 2.15 2.28 1ziaA1 MET 86 HB3 0.20 -0.21 0.02 -0.04 2.03 1.99 1ziaA1 MET 86 HG2 -0.24 -0.12 -0.25 -0.04 2.63 1.98 1ziaA1 MET 86 HG3 -0.21 0.04 -0.40 -0.04 2.56 1.96 1ziaA1 MET 86 HE3 -0.95 0.01 -0.26 -0.04 2.10 0.86 1ziaA1 VAL 87 H 0.26 0.45 0.30 -0.55 8.24 8.70 1ziaA1 VAL 87 HA 0.27 0.13 0.93 -0.75 4.13 4.71 1ziaA1 VAL 87 HB 0.11 0.09 0.13 -0.04 2.12 2.40 1ziaA1 VAL 87 HG13 0.27 -0.05 -0.21 -0.04 0.97 0.94 1ziaA1 VAL 87 HG23 0.12 0.08 -0.08 -0.04 0.95 1.03 1ziaA1 GLY 88 H -0.08 0.61 0.39 -0.55 8.43 8.81 1ziaA1 GLY 88 HA2 0.03 0.23 0.66 -0.51 4.01 4.42 1ziaA1 GLY 88 HA3 -0.13 -0.04 0.34 -0.51 4.01 3.68 1ziaA1 VAL 89 H -0.02 0.60 0.22 -0.55 8.24 8.49 1ziaA1 VAL 89 HA -0.01 0.26 0.96 -0.75 4.13 4.59 1ziaA1 VAL 89 HB -0.01 0.00 0.11 -0.04 2.12 2.17 1ziaA1 VAL 89 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 1ziaA1 VAL 89 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.74 1ziaA1 VAL 90 H -0.00 0.68 0.24 -0.55 8.24 8.61 1ziaA1 VAL 90 HA -0.16 0.24 0.85 -0.75 4.13 4.31 1ziaA1 VAL 90 HB -0.32 -0.03 0.07 -0.04 2.12 1.79 1ziaA1 VAL 90 HG13 -0.75 -0.00 -0.27 -0.04 0.97 -0.10 1ziaA1 VAL 90 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1ziaA1 GLN 91 H -0.14 0.72 0.31 -0.55 8.47 8.82 1ziaA1 GLN 91 HA -0.02 0.11 0.95 -0.75 4.36 4.64 1ziaA1 GLN 91 HB2 -0.04 -0.04 0.04 -0.04 2.15 2.06 1ziaA1 GLN 91 HB3 -0.07 -0.06 0.18 -0.04 2.02 2.03 1ziaA1 GLN 91 HG2 -0.03 0.19 -0.31 -0.04 2.40 2.21 1ziaA1 GLN 91 HG3 -0.02 -0.10 -0.10 -0.04 2.39 2.12 1ziaA1 GLN 91 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 1ziaA1 GLN 91 HE22 -0.02 0.55 0.07 -0.04 7.69 8.25 1ziaA1 VAL 92 H 0.03 0.76 0.24 -0.55 8.24 8.71 1ziaA1 VAL 92 HA -0.10 0.15 0.73 -0.75 4.13 4.16 1ziaA1 VAL 92 HB 0.17 -0.00 0.18 -0.04 2.12 2.42 1ziaA1 VAL 92 HG13 0.07 0.01 -0.41 -0.04 0.97 0.59 1ziaA1 VAL 92 HG23 -0.32 -0.00 -0.25 -0.04 0.95 0.33 1ziaA1 GLY 93 H -0.03 0.70 0.23 -0.55 8.43 8.78 1ziaA1 GLY 93 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1ziaA1 GLY 93 HA3 0.02 0.10 0.54 -0.51 4.01 4.16 1ziaA1 ASP 94 H 0.01 0.08 0.14 -0.55 8.40 8.08 1ziaA1 ASP 94 HA -0.01 0.13 0.61 -0.75 4.63 4.62 1ziaA1 ASP 94 HB2 0.00 -0.00 0.07 -0.04 2.71 2.75 1ziaA1 ASP 94 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 1ziaA1 ALA 95 H -0.00 0.13 0.11 -0.55 8.40 8.09 1ziaA1 ALA 95 HA -0.00 0.05 0.31 -0.75 4.34 3.94 1ziaA1 ALA 95 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1ziaA1 PRO 96 HA -0.00 0.08 0.28 -0.51 4.44 4.28 1ziaA1 PRO 96 HB2 -0.02 -0.19 -0.05 -0.04 2.28 1.97 1ziaA1 PRO 96 HB3 -0.01 0.06 -0.12 -0.04 2.02 1.91 1ziaA1 PRO 96 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 1ziaA1 PRO 96 HG3 -0.01 0.10 -0.05 -0.04 2.03 2.02 1ziaA1 PRO 96 HD2 -0.01 0.04 0.11 -0.04 3.68 3.78 1ziaA1 PRO 96 HD3 -0.01 0.25 -0.19 -0.04 3.65 3.66 1ziaA1 ALA 97 H -0.01 0.21 0.21 -0.55 8.40 8.26 1ziaA1 ALA 97 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1ziaA1 ALA 97 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1ziaA1 ASN 98 H -0.03 0.06 -0.14 -0.55 8.53 7.88 1ziaA1 ASN 98 HA -0.03 0.21 0.89 -0.75 4.76 5.08 1ziaA1 ASN 98 HB2 -0.06 0.06 0.08 -0.04 2.88 2.93 1ziaA1 ASN 98 HB3 -0.06 -0.02 0.05 -0.04 2.79 2.72 1ziaA1 ASN 98 HD21 -0.16 0.64 -0.11 -0.04 7.03 7.36 1ziaA1 ASN 98 HD22 -0.11 0.03 -0.36 -0.04 7.74 7.26 1ziaA1 LEU 99 H -0.02 0.38 -0.34 -0.55 8.37 7.84 1ziaA1 LEU 99 HA -0.02 0.05 0.34 -0.75 4.35 3.96 1ziaA1 LEU 99 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.60 1ziaA1 LEU 99 HB3 -0.01 0.09 0.09 -0.04 1.64 1.76 1ziaA1 LEU 99 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1ziaA1 LEU 99 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1ziaA1 LEU 99 HD23 -0.01 0.07 -0.06 -0.04 0.89 0.85 1ziaA1 GLU 100 H -0.01 0.15 -0.21 -0.55 8.60 7.99 1ziaA1 GLU 100 HA -0.01 0.09 0.41 -0.75 4.29 4.03 1ziaA1 GLU 100 HB2 -0.01 0.02 0.05 -0.04 2.09 2.10 1ziaA1 GLU 100 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1ziaA1 GLU 100 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1ziaA1 GLU 100 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1ziaA1 ALA 101 H -0.02 0.12 -0.26 -0.55 8.40 7.70 1ziaA1 ALA 101 HA -0.01 0.07 0.49 -0.75 4.34 4.13 1ziaA1 ALA 101 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1ziaA1 VAL 102 H -0.02 0.44 -0.14 -0.55 8.24 7.97 1ziaA1 VAL 102 HA -0.02 0.13 0.52 -0.75 4.13 4.01 1ziaA1 VAL 102 HB -0.03 0.10 0.15 -0.04 2.12 2.31 1ziaA1 VAL 102 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 1ziaA1 VAL 102 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 1ziaA1 LYS 103 H -0.01 0.38 -0.20 -0.55 8.42 8.04 1ziaA1 LYS 103 HA -0.00 0.03 0.36 -0.75 4.32 3.95 1ziaA1 LYS 103 HB2 -0.01 0.13 0.10 -0.04 1.87 2.06 1ziaA1 LYS 103 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.69 1ziaA1 LYS 103 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1ziaA1 LYS 103 HG3 -0.01 0.09 0.00 -0.04 1.46 1.50 1ziaA1 LYS 103 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1ziaA1 LYS 103 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1ziaA1 LYS 103 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.81 1ziaA1 LYS 103 HE3 -0.01 -0.05 -0.17 -0.04 2.99 2.72 1ziaA1 GLY 104 H -0.01 0.18 -0.38 -0.55 8.43 7.68 1ziaA1 GLY 104 HA2 -0.00 0.05 0.58 -0.51 4.01 4.13 1ziaA1 GLY 104 HA3 -0.00 -0.07 0.27 -0.51 4.01 3.70 1ziaA1 ALA 105 H -0.00 0.33 -0.32 -0.55 8.40 7.86 1ziaA1 ALA 105 HA 0.00 -0.08 0.44 -0.75 4.34 3.94 1ziaA1 ALA 105 HB3 0.00 0.06 0.01 -0.04 1.41 1.44 1ziaA1 LYS 106 H 0.02 0.06 0.15 -0.55 8.42 8.09 1ziaA1 LYS 106 HA 0.01 0.11 0.57 -0.75 4.32 4.25 1ziaA1 LYS 106 HB2 0.02 -0.05 0.16 -0.04 1.87 1.96 1ziaA1 LYS 106 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1ziaA1 LYS 106 HG2 0.01 -0.01 0.06 -0.04 1.46 1.47 1ziaA1 LYS 106 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1ziaA1 LYS 106 HD2 0.00 0.08 -0.17 -0.04 1.69 1.56 1ziaA1 LYS 106 HD3 0.00 0.21 -0.04 -0.04 1.68 1.82 1ziaA1 LYS 106 HE2 0.00 -0.07 -0.00 -0.04 2.99 2.88 1ziaA1 LYS 106 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1ziaA1 ASN 107 H 0.01 0.28 0.19 -0.55 8.53 8.46 1ziaA1 ASN 107 HA 0.06 0.13 0.55 -0.75 4.76 4.75 1ziaA1 ASN 107 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.74 1ziaA1 ASN 107 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1ziaA1 ASN 107 HD21 0.06 0.03 -0.35 -0.04 7.03 6.72 1ziaA1 ASN 107 HD22 0.04 0.09 -0.30 -0.04 7.74 7.53 1ziaA1 PRO 108 HA -0.10 0.08 0.47 -0.51 4.44 4.38 1ziaA1 PRO 108 HB2 -0.20 -0.03 0.05 -0.04 2.28 2.06 1ziaA1 PRO 108 HB3 -0.17 0.06 0.15 -0.04 2.02 2.02 1ziaA1 PRO 108 HG2 -0.79 0.14 -0.04 -0.04 2.03 1.30 1ziaA1 PRO 108 HG3 -0.53 0.05 0.01 -0.04 2.03 1.52 1ziaA1 PRO 108 HD2 -0.63 0.13 0.16 -0.04 3.68 3.29 1ziaA1 PRO 108 HD3 -0.34 0.17 0.11 -0.04 3.65 3.55 1ziaA1 LYS 109 H -0.06 0.15 0.20 -0.55 8.42 8.17 1ziaA1 LYS 109 HA -0.03 0.11 0.41 -0.75 4.32 4.06 1ziaA1 LYS 109 HB2 -0.03 0.02 0.20 -0.04 1.87 2.03 1ziaA1 LYS 109 HB3 -0.03 -0.01 0.15 -0.04 1.79 1.87 1ziaA1 LYS 109 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 1ziaA1 LYS 109 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.33 1ziaA1 LYS 109 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1ziaA1 LYS 109 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1ziaA1 LYS 109 HE2 -0.02 -0.04 0.09 -0.04 2.99 2.98 1ziaA1 LYS 109 HE3 -0.01 0.00 0.04 -0.04 2.99 2.99 1ziaA1 LYS 110 H -0.05 0.15 -0.10 -0.55 8.42 7.86 1ziaA1 LYS 110 HA -0.01 0.06 0.40 -0.75 4.32 4.02 1ziaA1 LYS 110 HB2 -0.03 0.12 -0.02 -0.04 1.87 1.91 1ziaA1 LYS 110 HB3 -0.00 0.15 -0.12 -0.04 1.79 1.77 1ziaA1 LYS 110 HG2 -0.02 -0.12 0.06 -0.04 1.46 1.34 1ziaA1 LYS 110 HG3 -0.01 0.06 0.04 -0.04 1.46 1.52 1ziaA1 LYS 110 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1ziaA1 LYS 110 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1ziaA1 LYS 110 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1ziaA1 LYS 110 HE3 0.00 0.08 0.02 -0.04 2.99 3.06 1ziaA1 ALA 111 H -0.08 0.13 -0.26 -0.55 8.40 7.64 1ziaA1 ALA 111 HA 0.05 0.11 0.49 -0.75 4.34 4.23 1ziaA1 ALA 111 HB3 -0.04 0.06 0.05 -0.04 1.41 1.44 1ziaA1 GLN 112 H -0.03 0.60 -0.18 -0.55 8.47 8.32 1ziaA1 GLN 112 HA 0.02 0.03 0.34 -0.75 4.36 3.99 1ziaA1 GLN 112 HB2 -0.01 0.05 -0.07 -0.04 2.15 2.09 1ziaA1 GLN 112 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1ziaA1 GLN 112 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 1ziaA1 GLN 112 HG3 0.00 -0.06 -0.06 -0.04 2.39 2.24 1ziaA1 GLN 112 HE21 0.02 0.14 -0.04 -0.04 6.97 7.04 1ziaA1 GLN 112 HE22 0.01 -0.14 0.03 -0.04 7.69 7.54 1ziaA1 GLU 113 H 0.00 0.52 -0.13 -0.55 8.60 8.44 1ziaA1 GLU 113 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1ziaA1 GLU 113 HB2 0.01 0.17 0.16 -0.04 2.09 2.38 1ziaA1 GLU 113 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1ziaA1 GLU 113 HG2 0.00 -0.06 0.04 -0.04 2.34 2.29 1ziaA1 GLU 113 HG3 -0.00 0.23 0.11 -0.04 2.34 2.64 1ziaA1 ARG 114 H 0.03 0.43 -0.18 -0.55 8.46 8.18 1ziaA1 ARG 114 HA 0.03 -0.01 0.56 -0.75 4.34 4.17 1ziaA1 ARG 114 HB2 0.06 0.14 0.24 -0.04 1.90 2.29 1ziaA1 ARG 114 HB3 0.06 -0.04 0.08 -0.04 1.80 1.86 1ziaA1 ARG 114 HG2 0.04 -0.10 0.08 -0.04 1.67 1.64 1ziaA1 ARG 114 HG3 0.03 0.01 0.11 -0.04 1.67 1.78 1ziaA1 ARG 114 HD2 0.06 0.21 0.20 -0.04 3.22 3.65 1ziaA1 ARG 114 HD3 0.07 -0.08 0.14 -0.04 3.22 3.31 1ziaA1 LEU 115 H 0.04 0.69 -0.02 -0.55 8.37 8.53 1ziaA1 LEU 115 HA 0.03 0.02 0.44 -0.75 4.35 4.09 1ziaA1 LEU 115 HB2 0.03 0.07 0.08 -0.04 1.64 1.79 1ziaA1 LEU 115 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.51 1ziaA1 LEU 115 HG 0.07 0.09 -0.03 -0.04 1.64 1.74 1ziaA1 LEU 115 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.78 1ziaA1 LEU 115 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1ziaA1 ASP 116 H 0.02 0.70 -0.11 -0.55 8.40 8.46 1ziaA1 ASP 116 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1ziaA1 ASP 116 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 1ziaA1 ASP 116 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 1ziaA1 ALA 117 H 0.02 0.44 -0.21 -0.55 8.40 8.10 1ziaA1 ALA 117 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1ziaA1 ALA 117 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1ziaA1 ALA 118 H 0.02 0.57 -0.17 -0.55 8.40 8.27 1ziaA1 ALA 118 HA 0.01 -0.04 0.31 -0.75 4.34 3.87 1ziaA1 ALA 118 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1ziaA1 LEU 119 H 0.01 0.79 -0.10 -0.55 8.37 8.52 1ziaA1 LEU 119 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 1ziaA1 LEU 119 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 1ziaA1 LEU 119 HB3 -0.00 -0.09 0.00 -0.04 1.64 1.51 1ziaA1 LEU 119 HG 0.00 0.08 -0.03 -0.04 1.64 1.65 1ziaA1 LEU 119 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1ziaA1 LEU 119 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1ziaA1 ALA 120 H 0.00 0.62 -0.17 -0.55 8.40 8.31 1ziaA1 ALA 120 HA -0.00 -0.08 0.39 -0.75 4.34 3.90 1ziaA1 ALA 120 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1ziaA1 ALA 121 H 0.00 0.48 -0.29 -0.55 8.40 8.04 1ziaA1 ALA 121 HA 0.00 0.03 0.43 -0.75 4.34 4.04 1ziaA1 ALA 121 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1ziaA1 LEU 122 H -0.01 0.35 -0.38 -0.55 8.37 7.79 1ziaA1 LEU 122 HA -0.02 0.12 0.65 -0.75 4.35 4.35 1ziaA1 LEU 122 HB2 -0.01 0.08 -0.01 -0.04 1.64 1.66 1ziaA1 LEU 122 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1ziaA1 LEU 122 HG -0.02 0.09 -0.11 -0.04 1.64 1.56 1ziaA1 LEU 122 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1ziaA1 LEU 122 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 1ziaA1 GLY 123 H -0.01 0.33 -0.31 -0.55 8.43 7.90 1ziaA1 GLY 123 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 1ziaA1 GLY 123 HA3 -0.01 0.13 0.76 -0.51 4.01 4.38 1ziaA1 ASN 124 H -0.00 0.10 0.05 -0.55 8.53 8.13 1ziaA1 ASN 124 HA -0.00 0.06 -0.11 -0.75 4.76 3.95 1ziaA1 ASN 124 HB2 -0.00 -0.02 -0.31 -0.04 2.88 2.50 1ziaA1 ASN 124 HB3 -0.00 0.08 0.16 -0.04 2.79 2.98 1ziaA1 ASN 124 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 1ziaA1 ASN 124 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69