============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 16 1.000 -8.598 6.406 -1.396 -99.200 -91.000 TYR 79 0.840 2.729 -5.986 -5.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1siyA11 MET 1 HA -0.00 -0.20 0.24 -0.75 4.52 3.80 1siyA11 MET 1 HB2 -0.01 0.00 0.10 -0.04 2.15 2.21 1siyA11 MET 1 HB3 -0.00 0.06 0.05 -0.04 2.03 2.09 1siyA11 MET 1 HG2 -0.01 0.11 -0.08 -0.04 2.63 2.61 1siyA11 MET 1 HG3 -0.01 -0.01 -0.46 -0.04 2.56 2.05 1siyA11 MET 1 HE3 -0.01 0.04 -0.13 -0.04 2.10 1.95 1siyA11 THR 2 H -0.00 -0.12 0.16 -0.55 8.28 7.78 1siyA11 THR 2 HA -0.00 0.34 0.60 -0.75 4.39 4.58 1siyA11 THR 2 HB -0.00 0.00 0.19 -0.04 4.32 4.48 1siyA11 THR 2 HG23 -0.00 0.08 -0.04 -0.04 1.22 1.21 1siyA11 CYS 3 H -0.00 0.07 0.12 -0.55 8.50 8.14 1siyA11 CYS 3 HA -0.01 0.05 0.40 -0.75 4.58 4.26 1siyA11 CYS 3 HB2 -0.01 0.04 -0.07 -0.04 2.97 2.90 1siyA11 CYS 3 HB3 -0.00 0.27 0.38 -0.04 2.97 3.57 1siyA11 GLY 4 H -0.00 0.49 -1.25 -0.55 8.43 7.12 1siyA11 GLY 4 HA2 -0.00 0.15 0.58 -0.51 4.01 4.23 1siyA11 GLY 4 HA3 -0.00 0.17 0.23 -0.51 4.01 3.90 1siyA11 GLN 5 H -0.00 -0.07 -0.19 -0.55 8.47 7.67 1siyA11 GLN 5 HA 0.00 0.22 0.54 -0.75 4.36 4.38 1siyA11 GLN 5 HB2 0.00 0.17 0.02 -0.04 2.15 2.31 1siyA11 GLN 5 HB3 0.00 -0.25 0.09 -0.04 2.02 1.81 1siyA11 GLN 5 HG2 0.00 0.08 -0.32 -0.04 2.40 2.12 1siyA11 GLN 5 HG3 0.00 0.23 -0.08 -0.04 2.39 2.50 1siyA11 GLN 5 HE21 0.00 0.15 -0.20 -0.04 6.97 6.88 1siyA11 GLN 5 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1siyA11 VAL 6 H -0.00 -0.14 -0.45 -0.55 8.24 7.10 1siyA11 VAL 6 HA 0.00 0.16 0.43 -0.75 4.13 3.96 1siyA11 VAL 6 HB -0.01 0.26 0.08 -0.04 2.12 2.42 1siyA11 VAL 6 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 1siyA11 VAL 6 HG23 -0.01 -0.05 0.10 -0.04 0.95 0.96 1siyA11 GLN 7 H 0.00 0.37 -0.27 -0.55 8.47 8.03 1siyA11 GLN 7 HA 0.00 -0.01 0.40 -0.75 4.36 3.99 1siyA11 GLN 7 HB2 0.00 0.21 0.13 -0.04 2.15 2.44 1siyA11 GLN 7 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1siyA11 GLN 7 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1siyA11 GLN 7 HG3 -0.00 0.29 0.16 -0.04 2.39 2.80 1siyA11 GLN 7 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1siyA11 GLN 7 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1siyA11 GLY 8 H 0.01 0.27 -0.73 -0.55 8.43 7.43 1siyA11 GLY 8 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1siyA11 GLY 8 HA3 0.01 0.11 0.25 -0.51 4.01 3.86 1siyA11 ASN 9 H 0.01 0.45 -0.73 -0.55 8.53 7.71 1siyA11 ASN 9 HA 0.03 0.04 0.62 -0.75 4.76 4.69 1siyA11 ASN 9 HB2 0.02 0.09 0.01 -0.04 2.88 2.96 1siyA11 ASN 9 HB3 0.02 0.07 0.19 -0.04 2.79 3.03 1siyA11 ASN 9 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1siyA11 ASN 9 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 1siyA11 LEU 10 H 0.01 0.32 0.10 -0.55 8.37 8.26 1siyA11 LEU 10 HA 0.02 0.05 0.22 -0.75 4.35 3.88 1siyA11 LEU 10 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 1siyA11 LEU 10 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.63 1siyA11 LEU 10 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 1siyA11 LEU 10 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1siyA11 LEU 10 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1siyA11 ALA 11 H 0.01 0.70 -0.08 -0.55 8.40 8.48 1siyA11 ALA 11 HA 0.00 0.08 0.36 -0.75 4.34 4.04 1siyA11 ALA 11 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1siyA11 GLN 12 H 0.03 0.16 -0.52 -0.55 8.47 7.59 1siyA11 GLN 12 HA 0.03 0.14 0.55 -0.75 4.36 4.32 1siyA11 GLN 12 HB2 0.04 0.26 0.05 -0.04 2.15 2.46 1siyA11 GLN 12 HB3 0.04 -0.16 -0.25 -0.04 2.02 1.61 1siyA11 GLN 12 HG2 0.02 0.22 -0.01 -0.04 2.40 2.60 1siyA11 GLN 12 HG3 0.02 -0.08 -0.11 -0.04 2.39 2.18 1siyA11 GLN 12 HE21 0.02 0.01 -0.19 -0.04 6.97 6.76 1siyA11 GLN 12 HE22 0.01 0.01 -0.26 -0.04 7.69 7.41 1siyA11 CYS 13 H 0.05 0.36 -0.04 -0.55 8.50 8.32 1siyA11 CYS 13 HA 0.24 0.06 0.49 -0.75 4.58 4.61 1siyA11 CYS 13 HB2 0.05 0.05 0.08 -0.04 2.97 3.10 1siyA11 CYS 13 HB3 0.16 -0.03 0.05 -0.04 2.97 3.11 1siyA11 ILE 14 H 0.01 0.45 -0.35 -0.55 8.25 7.81 1siyA11 ILE 14 HA -0.09 -0.02 0.32 -0.75 4.18 3.63 1siyA11 ILE 14 HB -0.00 0.15 0.04 -0.04 1.89 2.03 1siyA11 ILE 14 HG12 -0.04 -0.09 -0.01 -0.04 1.49 1.30 1siyA11 ILE 14 HG13 -0.03 0.22 0.05 -0.04 1.21 1.41 1siyA11 ILE 14 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1siyA11 ILE 14 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 1siyA11 GLY 15 H 0.05 0.31 -0.64 -0.55 8.43 7.61 1siyA11 GLY 15 HA2 0.03 0.07 0.27 -0.51 4.01 3.88 1siyA11 GLY 15 HA3 0.06 0.07 0.29 -0.51 4.01 3.92 1siyA11 PHE 16 H 0.04 0.25 -0.81 -0.55 8.34 7.27 1siyA11 PHE 16 HA 0.00 0.03 0.52 -0.75 4.62 4.41 1siyA11 PHE 16 HB2 0.00 -0.01 0.03 -0.04 3.15 3.13 1siyA11 PHE 16 HB3 0.00 -0.02 -0.14 -0.04 3.06 2.86 1siyA11 PHE 16 HD2 0.00 -0.03 -0.18 -0.04 7.28 7.03 1siyA11 PHE 16 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.24 1siyA11 PHE 16 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29 1siyA11 LEU 17 H -0.58 0.75 0.19 -0.55 8.37 8.18 1siyA11 LEU 17 HA -0.89 0.03 0.31 -0.75 4.35 3.04 1siyA11 LEU 17 HB2 -0.51 0.02 -0.15 -0.04 1.64 0.96 1siyA11 LEU 17 HB3 -0.24 -0.08 -0.16 -0.04 1.64 1.12 1siyA11 LEU 17 HG -0.18 -0.04 -0.15 -0.04 1.64 1.23 1siyA11 LEU 17 HD13 -0.22 0.00 -0.14 -0.04 0.93 0.54 1siyA11 LEU 17 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 1siyA11 GLN 18 H -0.14 0.40 -0.26 -0.55 8.47 7.92 1siyA11 GLN 18 HA -0.08 -0.00 0.80 -0.75 4.36 4.32 1siyA11 GLN 18 HB2 -0.06 -0.12 -0.01 -0.04 2.15 1.92 1siyA11 GLN 18 HB3 -0.04 0.09 0.14 -0.04 2.02 2.17 1siyA11 GLN 18 HG2 -0.02 0.03 -0.31 -0.04 2.40 2.06 1siyA11 GLN 18 HG3 -0.03 0.08 -0.24 -0.04 2.39 2.15 1siyA11 GLN 18 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.92 1siyA11 GLN 18 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.57 1siyA11 LYS 19 H -0.02 0.08 -0.07 -0.55 8.42 7.85 1siyA11 LYS 19 HA -0.00 0.25 0.86 -0.75 4.32 4.68 1siyA11 LYS 19 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 1siyA11 LYS 19 HB3 0.01 -0.02 0.19 -0.04 1.79 1.92 1siyA11 LYS 19 HG2 -0.01 0.11 -0.09 -0.04 1.46 1.44 1siyA11 LYS 19 HG3 -0.01 -0.06 -0.32 -0.04 1.46 1.02 1siyA11 LYS 19 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1siyA11 LYS 19 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1siyA11 LYS 19 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1siyA11 LYS 19 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1siyA11 GLY 20 H 0.01 0.45 -0.13 -0.55 8.43 8.22 1siyA11 GLY 20 HA2 0.08 0.20 0.95 -0.51 4.01 4.73 1siyA11 GLY 20 HA3 0.18 -0.02 0.48 -0.51 4.01 4.14 1siyA11 GLY 21 H 0.17 0.18 0.14 -0.55 8.43 8.37 1siyA11 GLY 21 HA2 0.20 0.14 0.63 -0.51 4.01 4.47 1siyA11 GLY 21 HA3 0.08 -0.00 0.27 -0.51 4.01 3.85 1siyA11 VAL 22 H 0.01 0.10 0.16 -0.55 8.24 7.96 1siyA11 VAL 22 HA -0.11 0.08 0.62 -0.75 4.13 3.97 1siyA11 VAL 22 HB -0.03 0.02 0.12 -0.04 2.12 2.19 1siyA11 VAL 22 HG13 -0.01 -0.00 0.10 -0.04 0.97 1.02 1siyA11 VAL 22 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 1siyA11 VAL 23 H -0.26 0.14 0.15 -0.55 8.24 7.72 1siyA11 VAL 23 HA -0.73 0.17 0.71 -0.75 4.13 3.52 1siyA11 VAL 23 HB -0.30 -0.01 0.10 -0.04 2.12 1.87 1siyA11 VAL 23 HG13 -0.27 -0.00 -0.14 -0.04 0.97 0.53 1siyA11 VAL 23 HG23 -1.18 0.02 -0.08 -0.04 0.95 -0.34 1siyA11 PRO 24 HA -0.05 0.20 0.53 -0.51 4.44 4.61 1siyA11 PRO 24 HB2 0.01 -0.25 0.04 -0.04 2.28 2.05 1siyA11 PRO 24 HB3 -0.00 0.11 0.10 -0.04 2.02 2.18 1siyA11 PRO 24 HG2 0.06 0.06 0.06 -0.04 2.03 2.17 1siyA11 PRO 24 HG3 0.02 0.16 0.03 -0.04 2.03 2.19 1siyA11 PRO 24 HD2 0.00 -0.03 0.20 -0.04 3.68 3.81 1siyA11 PRO 24 HD3 -0.13 0.34 0.32 -0.04 3.65 4.14 1siyA11 PRO 25 HA -0.02 0.13 0.31 -0.51 4.44 4.36 1siyA11 PRO 25 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1siyA11 PRO 25 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 1siyA11 PRO 25 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1siyA11 PRO 25 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1siyA11 PRO 25 HD2 -0.02 0.08 0.23 -0.04 3.68 3.94 1siyA11 PRO 25 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 1siyA11 SER 26 H 0.00 0.08 -0.51 -0.55 8.46 7.49 1siyA11 SER 26 HA 0.01 0.15 0.47 -0.75 4.49 4.36 1siyA11 SER 26 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1siyA11 SER 26 HB3 0.02 0.07 0.01 -0.04 3.93 3.98 1siyA11 CYS 27 H 0.03 0.12 -0.12 -0.55 8.50 7.98 1siyA11 CYS 27 HA 0.06 0.05 0.41 -0.75 4.58 4.35 1siyA11 CYS 27 HB2 0.13 0.05 -0.42 -0.04 2.97 2.69 1siyA11 CYS 27 HB3 0.06 0.16 0.10 -0.04 2.97 3.25 1siyA11 CYS 28 H 0.01 0.45 -0.27 -0.55 8.50 8.14 1siyA11 CYS 28 HA 0.02 0.02 0.28 -0.75 4.58 4.14 1siyA11 CYS 28 HB2 -0.01 -0.05 0.09 -0.04 2.97 2.96 1siyA11 CYS 28 HB3 -0.01 0.09 -0.03 -0.04 2.97 2.99 1siyA11 THR 29 H 0.01 0.53 -0.24 -0.55 8.28 8.04 1siyA11 THR 29 HA 0.01 0.04 0.46 -0.75 4.39 4.14 1siyA11 THR 29 HB 0.01 0.13 0.21 -0.04 4.32 4.63 1siyA11 THR 29 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 1siyA11 GLY 30 H 0.02 0.43 -0.29 -0.55 8.43 8.05 1siyA11 GLY 30 HA2 0.02 -0.01 0.40 -0.51 4.01 3.90 1siyA11 GLY 30 HA3 0.03 0.32 0.53 -0.51 4.01 4.37 1siyA11 VAL 31 H 0.04 0.66 -0.00 -0.55 8.24 8.38 1siyA11 VAL 31 HA 0.04 -0.03 0.51 -0.75 4.13 3.89 1siyA11 VAL 31 HB 0.04 0.16 -0.01 -0.04 2.12 2.26 1siyA11 VAL 31 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1siyA11 VAL 31 HG23 0.06 0.08 -0.07 -0.04 0.95 0.99 1siyA11 LYS 32 H 0.02 0.61 -0.24 -0.55 8.42 8.25 1siyA11 LYS 32 HA 0.02 0.05 0.47 -0.75 4.32 4.11 1siyA11 LYS 32 HB2 0.01 0.15 0.19 -0.04 1.87 2.18 1siyA11 LYS 32 HB3 0.01 -0.09 0.08 -0.04 1.79 1.74 1siyA11 LYS 32 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 1siyA11 LYS 32 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.32 1siyA11 LYS 32 HD2 0.00 0.09 0.04 -0.04 1.69 1.79 1siyA11 LYS 32 HD3 0.01 -0.10 0.06 -0.04 1.68 1.60 1siyA11 LYS 32 HE2 0.02 -0.18 0.06 -0.04 2.99 2.85 1siyA11 LYS 32 HE3 0.01 0.07 -0.12 -0.04 2.99 2.91 1siyA11 ASN 33 H 0.02 0.33 -0.49 -0.55 8.53 7.85 1siyA11 ASN 33 HA 0.01 -0.02 0.50 -0.75 4.76 4.50 1siyA11 ASN 33 HB2 0.02 0.29 0.19 -0.04 2.88 3.33 1siyA11 ASN 33 HB3 0.01 -0.08 -0.06 -0.04 2.79 2.62 1siyA11 ASN 33 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1siyA11 ASN 33 HD22 0.01 -0.06 -0.10 -0.04 7.74 7.55 1siyA11 ILE 34 H 0.03 0.53 -0.09 -0.55 8.25 8.17 1siyA11 ILE 34 HA 0.02 -0.01 0.25 -0.75 4.18 3.69 1siyA11 ILE 34 HB 0.03 0.09 0.14 -0.04 1.89 2.11 1siyA11 ILE 34 HG12 0.01 0.00 0.08 -0.04 1.49 1.55 1siyA11 ILE 34 HG13 0.01 -0.10 0.02 -0.04 1.21 1.09 1siyA11 ILE 34 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1siyA11 ILE 34 HD13 0.01 0.02 -0.31 -0.04 0.88 0.56 1siyA11 LEU 35 H 0.03 0.14 -0.83 -0.55 8.37 7.17 1siyA11 LEU 35 HA 0.07 0.12 0.79 -0.75 4.35 4.57 1siyA11 LEU 35 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 1siyA11 LEU 35 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1siyA11 LEU 35 HG 0.06 -0.01 -0.02 -0.04 1.64 1.63 1siyA11 LEU 35 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.77 1siyA11 LEU 35 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1siyA11 ASN 36 H 0.02 0.60 0.19 -0.55 8.53 8.80 1siyA11 ASN 36 HA 0.02 0.08 0.45 -0.75 4.76 4.55 1siyA11 ASN 36 HB2 0.01 0.11 0.19 -0.04 2.88 3.16 1siyA11 ASN 36 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1siyA11 ASN 36 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1siyA11 ASN 36 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1siyA11 SER 37 H 0.02 0.29 0.14 -0.55 8.46 8.36 1siyA11 SER 37 HA 0.01 0.06 0.38 -0.75 4.49 4.19 1siyA11 SER 37 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 1siyA11 SER 37 HB3 0.01 -0.09 0.12 -0.04 3.93 3.93 1siyA11 SER 38 H 0.02 0.15 -0.88 -0.55 8.46 7.20 1siyA11 SER 38 HA 0.01 -0.10 0.55 -0.75 4.49 4.19 1siyA11 SER 38 HB2 0.02 0.19 -0.15 -0.04 3.95 3.97 1siyA11 SER 38 HB3 0.02 0.20 -0.02 -0.04 3.93 4.08 1siyA11 ARG 39 H 0.00 0.09 0.18 -0.55 8.46 8.18 1siyA11 ARG 39 HA 0.01 0.13 0.12 -0.75 4.34 3.84 1siyA11 ARG 39 HB2 0.00 0.12 0.15 -0.04 1.90 2.13 1siyA11 ARG 39 HB3 0.00 -0.15 0.09 -0.04 1.80 1.71 1siyA11 ARG 39 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.48 1siyA11 ARG 39 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 1siyA11 ARG 39 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 1siyA11 ARG 39 HD3 0.00 -0.07 -0.04 -0.04 3.22 3.07 1siyA11 THR 40 H 0.00 0.05 -0.08 -0.55 8.28 7.71 1siyA11 THR 40 HA 0.01 0.30 0.66 -0.75 4.39 4.60 1siyA11 THR 40 HB 0.00 0.27 -0.28 -0.04 4.32 4.27 1siyA11 THR 40 HG23 0.00 -0.08 -0.12 -0.04 1.22 0.99 1siyA11 THR 41 H 0.00 0.26 0.17 -0.55 8.28 8.17 1siyA11 THR 41 HA 0.00 0.15 0.48 -0.75 4.39 4.27 1siyA11 THR 41 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1siyA11 THR 41 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1siyA11 ALA 42 H -0.00 0.14 -0.10 -0.55 8.40 7.89 1siyA11 ALA 42 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1siyA11 ALA 42 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1siyA11 ASP 43 H -0.00 0.11 -0.83 -0.55 8.40 7.12 1siyA11 ASP 43 HA -0.01 0.14 0.64 -0.75 4.63 4.65 1siyA11 ASP 43 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.69 1siyA11 ASP 43 HB3 0.00 0.26 0.05 -0.04 2.70 2.97 1siyA11 ARG 44 H -0.01 0.33 -0.01 -0.55 8.46 8.22 1siyA11 ARG 44 HA -0.03 0.12 0.35 -0.75 4.34 4.02 1siyA11 ARG 44 HB2 0.00 0.11 0.09 -0.04 1.90 2.07 1siyA11 ARG 44 HB3 -0.01 0.00 0.24 -0.04 1.80 2.00 1siyA11 ARG 44 HG2 -0.04 -0.07 -0.28 -0.04 1.67 1.23 1siyA11 ARG 44 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.61 1siyA11 ARG 44 HD2 0.02 -0.11 -0.05 -0.04 3.22 3.04 1siyA11 ARG 44 HD3 0.06 0.14 -0.21 -0.04 3.22 3.17 1siyA11 ARG 45 H -0.02 0.57 0.02 -0.55 8.46 8.47 1siyA11 ARG 45 HA -0.06 0.14 0.52 -0.75 4.34 4.19 1siyA11 ARG 45 HB2 -0.03 0.00 0.12 -0.04 1.90 1.95 1siyA11 ARG 45 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.74 1siyA11 ARG 45 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1siyA11 ARG 45 HG3 -0.02 0.02 -0.12 -0.04 1.67 1.51 1siyA11 ARG 45 HD2 -0.01 0.08 0.03 -0.04 3.22 3.27 1siyA11 ARG 45 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1siyA11 ALA 46 H -0.03 0.14 -1.12 -0.55 8.40 6.84 1siyA11 ALA 46 HA -0.02 0.18 0.89 -0.75 4.34 4.64 1siyA11 ALA 46 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1siyA11 VAL 47 H -0.03 0.72 0.16 -0.55 8.24 8.54 1siyA11 VAL 47 HA -0.02 -0.09 0.47 -0.75 4.13 3.73 1siyA11 VAL 47 HB -0.02 0.07 0.18 -0.04 2.12 2.31 1siyA11 VAL 47 HG13 -0.06 0.09 0.13 -0.04 0.97 1.08 1siyA11 VAL 47 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.91 1siyA11 CYS 48 H -0.08 0.34 -0.22 -0.55 8.50 8.00 1siyA11 CYS 48 HA -0.09 0.11 0.49 -0.75 4.58 4.34 1siyA11 CYS 48 HB2 -0.10 -0.02 -0.06 -0.04 2.97 2.74 1siyA11 CYS 48 HB3 -0.20 0.09 0.04 -0.04 2.97 2.86 1siyA11 SER 49 H -0.04 0.15 -0.40 -0.55 8.46 7.62 1siyA11 SER 49 HA -0.03 0.08 0.44 -0.75 4.49 4.23 1siyA11 SER 49 HB2 -0.03 0.06 0.09 -0.04 3.95 4.03 1siyA11 SER 49 HB3 -0.02 0.12 0.10 -0.04 3.93 4.09 1siyA11 CYS 50 H -0.03 0.45 -0.20 -0.55 8.50 8.17 1siyA11 CYS 50 HA -0.01 0.14 0.65 -0.75 4.58 4.60 1siyA11 CYS 50 HB2 -0.01 0.04 0.09 -0.04 2.97 3.05 1siyA11 CYS 50 HB3 -0.02 0.04 0.15 -0.04 2.97 3.10 1siyA11 LEU 51 H -0.03 0.67 -0.06 -0.55 8.37 8.40 1siyA11 LEU 51 HA -0.01 -0.05 0.51 -0.75 4.35 4.04 1siyA11 LEU 51 HB2 -0.04 0.24 0.37 -0.04 1.64 2.16 1siyA11 LEU 51 HB3 -0.04 0.14 0.08 -0.04 1.64 1.79 1siyA11 LEU 51 HG -0.03 0.05 0.00 -0.04 1.64 1.63 1siyA11 LEU 51 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1siyA11 LEU 51 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1siyA11 LYS 52 H -0.02 0.39 -0.58 -0.55 8.42 7.65 1siyA11 LYS 52 HA -0.01 0.01 0.32 -0.75 4.32 3.88 1siyA11 LYS 52 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 1siyA11 LYS 52 HB3 -0.02 0.31 0.11 -0.04 1.79 2.16 1siyA11 LYS 52 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.24 1siyA11 LYS 52 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 1siyA11 LYS 52 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1siyA11 LYS 52 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1siyA11 LYS 52 HE2 -0.02 0.00 0.06 -0.04 2.99 3.00 1siyA11 LYS 52 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.92 1siyA11 ALA 53 H -0.01 0.40 -0.42 -0.55 8.40 7.82 1siyA11 ALA 53 HA -0.01 0.17 0.69 -0.75 4.34 4.44 1siyA11 ALA 53 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 1siyA11 ALA 54 H -0.01 0.40 -0.09 -0.55 8.40 8.15 1siyA11 ALA 54 HA -0.01 0.11 0.63 -0.75 4.34 4.32 1siyA11 ALA 54 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1siyA11 ALA 55 H -0.01 0.95 0.17 -0.55 8.40 8.96 1siyA11 ALA 55 HA -0.02 0.04 0.54 -0.75 4.34 4.15 1siyA11 ALA 55 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1siyA11 GLY 56 H -0.01 -0.02 -1.10 -0.55 8.43 6.75 1siyA11 GLY 56 HA2 -0.01 0.13 0.86 -0.51 4.01 4.48 1siyA11 GLY 56 HA3 -0.01 0.23 0.38 -0.51 4.01 4.10 1siyA11 ALA 57 H -0.01 0.19 -0.48 -0.55 8.40 7.55 1siyA11 ALA 57 HA -0.01 0.13 0.72 -0.75 4.34 4.42 1siyA11 ALA 57 HB3 -0.01 0.05 0.15 -0.04 1.41 1.55 1siyA11 VAL 58 H -0.02 0.04 -0.47 -0.55 8.24 7.24 1siyA11 VAL 58 HA -0.03 -0.03 0.25 -0.75 4.13 3.57 1siyA11 VAL 58 HB -0.03 -0.11 -0.05 -0.04 2.12 1.89 1siyA11 VAL 58 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.87 1siyA11 VAL 58 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1siyA11 ARG 59 H -0.02 0.19 0.13 -0.55 8.46 8.21 1siyA11 ARG 59 HA -0.01 0.13 0.89 -0.75 4.34 4.60 1siyA11 ARG 59 HB2 -0.01 0.12 0.00 -0.04 1.90 1.96 1siyA11 ARG 59 HB3 -0.01 -0.01 0.20 -0.04 1.80 1.93 1siyA11 ARG 59 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1siyA11 ARG 59 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1siyA11 ARG 59 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 1siyA11 ARG 59 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1siyA11 GLY 60 H -0.02 0.17 0.05 -0.55 8.43 8.09 1siyA11 GLY 60 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1siyA11 GLY 60 HA3 -0.02 0.13 0.67 -0.51 4.01 4.28 1siyA11 ILE 61 H -0.03 -0.05 -0.17 -0.55 8.25 7.45 1siyA11 ILE 61 HA -0.06 0.14 0.39 -0.75 4.18 3.90 1siyA11 ILE 61 HB -0.04 -0.14 -0.09 -0.04 1.89 1.58 1siyA11 ILE 61 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 1siyA11 ILE 61 HG13 -0.10 0.12 0.04 -0.04 1.21 1.23 1siyA11 ILE 61 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 1siyA11 ILE 61 HD13 -0.08 -0.03 -0.22 -0.04 0.88 0.51 1siyA11 ASN 62 H -0.10 0.64 0.35 -0.55 8.53 8.88 1siyA11 ASN 62 HA -0.04 0.21 1.01 -0.75 4.76 5.19 1siyA11 ASN 62 HB2 -0.10 0.25 0.14 -0.04 2.88 3.12 1siyA11 ASN 62 HB3 -0.04 -0.31 0.05 -0.04 2.79 2.45 1siyA11 ASN 62 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1siyA11 ASN 62 HD22 -0.00 -0.10 -0.01 -0.04 7.74 7.59 1siyA11 PRO 63 HA -0.02 0.08 0.38 -0.51 4.44 4.36 1siyA11 PRO 63 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1siyA11 PRO 63 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1siyA11 PRO 63 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1siyA11 PRO 63 HG3 -0.01 0.08 0.05 -0.04 2.03 2.10 1siyA11 PRO 63 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 1siyA11 PRO 63 HD3 -0.02 0.40 0.17 -0.04 3.65 4.15 1siyA11 ASN 64 H -0.01 0.21 -0.08 -0.55 8.53 8.11 1siyA11 ASN 64 HA 0.02 0.09 0.42 -0.75 4.76 4.53 1siyA11 ASN 64 HB2 0.02 0.04 0.06 -0.04 2.88 2.97 1siyA11 ASN 64 HB3 0.01 0.01 0.10 -0.04 2.79 2.87 1siyA11 ASN 64 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 1siyA11 ASN 64 HD22 0.02 0.11 -0.03 -0.04 7.74 7.80 1siyA11 ASN 65 H -0.02 0.15 -0.39 -0.55 8.53 7.73 1siyA11 ASN 65 HA 0.18 0.08 0.44 -0.75 4.76 4.71 1siyA11 ASN 65 HB2 -0.23 0.25 0.11 -0.04 2.88 2.98 1siyA11 ASN 65 HB3 -0.68 -0.09 -0.08 -0.04 2.79 1.90 1siyA11 ASN 65 HD21 -0.14 0.28 -0.29 -0.04 7.03 6.84 1siyA11 ASN 65 HD22 0.12 0.24 -0.12 -0.04 7.74 7.95 1siyA11 ALA 66 H -0.03 0.28 -0.51 -0.55 8.40 7.59 1siyA11 ALA 66 HA -0.05 0.05 0.44 -0.75 4.34 4.03 1siyA11 ALA 66 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1siyA11 GLU 67 H 0.03 0.36 -0.08 -0.55 8.60 8.36 1siyA11 GLU 67 HA 0.04 0.05 0.51 -0.75 4.29 4.14 1siyA11 GLU 67 HB2 0.03 0.09 0.05 -0.04 2.09 2.23 1siyA11 GLU 67 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 1siyA11 GLU 67 HG2 0.03 -0.12 -0.00 -0.04 2.34 2.20 1siyA11 GLU 67 HG3 0.02 0.09 0.08 -0.04 2.34 2.49 1siyA11 ALA 68 H 0.11 0.13 -1.04 -0.55 8.40 7.06 1siyA11 ALA 68 HA 0.07 0.11 0.57 -0.75 4.34 4.34 1siyA11 ALA 68 HB3 0.21 0.10 0.09 -0.04 1.41 1.77 1siyA11 LEU 69 H 0.24 0.37 -0.07 -0.55 8.37 8.36 1siyA11 LEU 69 HA 0.08 0.01 0.39 -0.75 4.35 4.07 1siyA11 LEU 69 HB2 0.16 -0.04 -0.02 -0.04 1.64 1.70 1siyA11 LEU 69 HB3 0.49 0.01 0.08 -0.04 1.64 2.18 1siyA11 LEU 69 HG 0.13 0.29 0.19 -0.04 1.64 2.21 1siyA11 LEU 69 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 1siyA11 LEU 69 HD23 0.08 -0.01 0.05 -0.04 0.89 0.97 1siyA11 PRO 70 HA 0.03 0.10 0.31 -0.51 4.44 4.37 1siyA11 PRO 70 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 1siyA11 PRO 70 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 1siyA11 PRO 70 HG2 0.03 0.25 -0.09 -0.04 2.03 2.18 1siyA11 PRO 70 HG3 0.04 -0.04 0.05 -0.04 2.03 2.05 1siyA11 PRO 70 HD2 0.08 -0.08 -0.71 -0.04 3.68 2.94 1siyA11 PRO 70 HD3 0.08 0.19 0.10 -0.04 3.65 3.97 1siyA11 GLY 71 H 0.03 0.24 -0.88 -0.55 8.43 7.28 1siyA11 GLY 71 HA2 -0.00 0.10 0.87 -0.51 4.01 4.47 1siyA11 GLY 71 HA3 0.01 0.11 0.32 -0.51 4.01 3.93 1siyA11 LYS 72 H -0.01 0.62 0.20 -0.55 8.42 8.68 1siyA11 LYS 72 HA -0.03 0.05 0.37 -0.75 4.32 3.95 1siyA11 LYS 72 HB2 -0.09 -0.00 0.10 -0.04 1.87 1.83 1siyA11 LYS 72 HB3 -0.09 -0.01 0.07 -0.04 1.79 1.71 1siyA11 LYS 72 HG2 -0.04 0.26 0.14 -0.04 1.46 1.78 1siyA11 LYS 72 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 1siyA11 LYS 72 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 1siyA11 LYS 72 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.63 1siyA11 LYS 72 HE2 -0.06 0.03 0.09 -0.04 2.99 3.01 1siyA11 LYS 72 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.93 1siyA11 CYS 73 H -0.01 0.37 -0.33 -0.55 8.50 7.98 1siyA11 CYS 73 HA -0.02 0.09 0.31 -0.75 4.58 4.20 1siyA11 CYS 73 HB2 0.01 0.10 -0.05 -0.04 2.97 2.99 1siyA11 CYS 73 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 1siyA11 GLY 74 H -0.01 0.32 -0.74 -0.55 8.43 7.45 1siyA11 GLY 74 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 1siyA11 GLY 74 HA3 -0.01 0.04 0.36 -0.51 4.01 3.90 1siyA11 VAL 75 H -0.01 0.18 -0.05 -0.55 8.24 7.82 1siyA11 VAL 75 HA -0.00 0.22 0.71 -0.75 4.13 4.31 1siyA11 VAL 75 HB 0.01 0.11 0.19 -0.04 2.12 2.38 1siyA11 VAL 75 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 1siyA11 VAL 75 HG23 0.02 -0.02 -0.37 -0.04 0.95 0.54 1siyA11 ASN 76 H -0.02 0.48 0.23 -0.55 8.53 8.68 1siyA11 ASN 76 HA -0.04 -0.03 0.38 -0.75 4.76 4.31 1siyA11 ASN 76 HB2 -0.03 -0.05 -0.05 -0.04 2.88 2.71 1siyA11 ASN 76 HB3 -0.03 0.18 0.03 -0.04 2.79 2.92 1siyA11 ASN 76 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 1siyA11 ASN 76 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1siyA11 ILE 77 H -0.10 0.14 0.09 -0.55 8.25 7.83 1siyA11 ILE 77 HA -0.27 0.26 0.90 -0.75 4.18 4.32 1siyA11 ILE 77 HB -1.15 -0.08 -0.02 -0.04 1.89 0.60 1siyA11 ILE 77 HG12 -0.08 -0.15 -0.03 -0.04 1.49 1.19 1siyA11 ILE 77 HG13 -0.15 0.35 -0.01 -0.04 1.21 1.35 1siyA11 ILE 77 HG23 -0.12 0.02 -0.27 -0.04 0.93 0.51 1siyA11 ILE 77 HD13 0.16 -0.03 -0.17 -0.04 0.88 0.80 1siyA11 PRO 78 HA -0.10 0.05 0.43 -0.51 4.44 4.31 1siyA11 PRO 78 HB2 -0.06 0.01 0.02 -0.04 2.28 2.21 1siyA11 PRO 78 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 1siyA11 PRO 78 HG2 -0.09 0.08 0.10 -0.04 2.03 2.08 1siyA11 PRO 78 HG3 -0.09 0.04 0.07 -0.04 2.03 2.00 1siyA11 PRO 78 HD2 -0.59 0.06 0.22 -0.04 3.68 3.33 1siyA11 PRO 78 HD3 -0.24 0.24 0.23 -0.04 3.65 3.83 1siyA11 TYR 79 H -0.67 0.08 -0.11 -0.55 8.29 7.04 1siyA11 TYR 79 HA 0.00 0.12 0.65 -0.75 4.56 4.58 1siyA11 TYR 79 HB2 0.00 -0.01 0.06 -0.04 3.06 3.06 1siyA11 TYR 79 HB3 0.00 0.01 0.04 -0.04 2.98 2.99 1siyA11 TYR 79 HD2 0.00 0.04 -0.28 -0.04 7.15 6.87 1siyA11 TYR 79 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1siyA11 LYS 80 H 0.18 0.13 0.11 -0.55 8.42 8.29 1siyA11 LYS 80 HA 0.10 0.26 0.91 -0.75 4.32 4.85 1siyA11 LYS 80 HB2 0.06 0.02 0.02 -0.04 1.87 1.93 1siyA11 LYS 80 HB3 0.05 -0.18 0.09 -0.04 1.79 1.70 1siyA11 LYS 80 HG2 0.04 0.05 -0.26 -0.04 1.46 1.25 1siyA11 LYS 80 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.37 1siyA11 LYS 80 HD2 0.03 -0.12 0.02 -0.04 1.69 1.58 1siyA11 LYS 80 HD3 0.02 0.32 -0.16 -0.04 1.68 1.82 1siyA11 LYS 80 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1siyA11 LYS 80 HE3 -0.00 0.13 -0.10 -0.04 2.99 2.98 1siyA11 ILE 81 H 0.07 0.18 0.09 -0.55 8.25 8.05 1siyA11 ILE 81 HA 0.05 0.11 0.48 -0.75 4.18 4.07 1siyA11 ILE 81 HB 0.06 0.04 0.07 -0.04 1.89 2.02 1siyA11 ILE 81 HG12 0.02 -0.00 0.07 -0.04 1.49 1.53 1siyA11 ILE 81 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.18 1siyA11 ILE 81 HG23 0.03 0.04 -0.06 -0.04 0.93 0.90 1siyA11 ILE 81 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 1siyA11 SER 82 H 0.03 -0.02 -0.19 -0.55 8.46 7.74 1siyA11 SER 82 HA 0.01 0.09 0.46 -0.75 4.49 4.29 1siyA11 SER 82 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 1siyA11 SER 82 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 1siyA11 THR 83 H 0.00 0.18 0.13 -0.55 8.28 8.04 1siyA11 THR 83 HA -0.01 0.14 0.06 -0.75 4.39 3.84 1siyA11 THR 83 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1siyA11 THR 83 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.17 1siyA11 SER 84 H 0.01 0.16 -1.01 -0.55 8.46 7.07 1siyA11 SER 84 HA 0.00 0.17 0.63 -0.75 4.49 4.54 1siyA11 SER 84 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 1siyA11 SER 84 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 1siyA11 THR 85 H 0.00 0.08 -0.58 -0.55 8.28 7.24 1siyA11 THR 85 HA 0.02 -0.01 0.33 -0.75 4.39 3.98 1siyA11 THR 85 HB -0.05 -0.11 -0.11 -0.04 4.32 4.01 1siyA11 THR 85 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 1siyA11 ASN 86 H 0.02 0.18 0.10 -0.55 8.53 8.28 1siyA11 ASN 86 HA -0.01 0.14 0.64 -0.75 4.76 4.78 1siyA11 ASN 86 HB2 0.01 0.10 0.11 -0.04 2.88 3.05 1siyA11 ASN 86 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 1siyA11 ASN 86 HD21 0.01 0.04 0.00 -0.04 7.03 7.05 1siyA11 ASN 86 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1siyA11 CYS 87 H -0.03 0.61 -0.07 -0.55 8.50 8.46 1siyA11 CYS 87 HA -0.08 0.03 0.12 -0.75 4.58 3.90 1siyA11 CYS 87 HB2 -0.05 0.10 -0.11 -0.04 2.97 2.87 1siyA11 CYS 87 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98 1siyA11 ASN 88 H -0.02 0.12 -0.22 -0.55 8.53 7.87 1siyA11 ASN 88 HA -0.02 0.09 0.24 -0.75 4.76 4.33 1siyA11 ASN 88 HB2 -0.01 0.00 -0.00 -0.04 2.88 2.83 1siyA11 ASN 88 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 1siyA11 ASN 88 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1siyA11 ASN 88 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 1siyA11 SER 89 H -0.01 0.36 -0.61 -0.55 8.46 7.65 1siyA11 SER 89 HA -0.00 0.13 0.82 -0.75 4.49 4.68 1siyA11 SER 89 HB2 0.01 0.02 -0.01 -0.04 3.95 3.92 1siyA11 SER 89 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1siyA11 ILE 90 H -0.03 0.38 -0.02 -0.55 8.25 8.03 1siyA11 ILE 90 HA 0.05 0.10 0.52 -0.75 4.18 4.10 1siyA11 ILE 90 HB -0.08 0.00 0.03 -0.04 1.89 1.80 1siyA11 ILE 90 HG12 -0.09 0.24 0.05 -0.04 1.49 1.65 1siyA11 ILE 90 HG13 -0.07 -0.02 -0.33 -0.04 1.21 0.75 1siyA11 ILE 90 HG23 -0.11 0.02 -0.20 -0.04 0.93 0.59 1siyA11 ILE 90 HD13 -0.31 0.05 -0.10 -0.04 0.88 0.48 1siyA11 ASN 91 H 0.00 0.01 -0.45 -0.55 8.53 7.55 1siyA11 ASN 91 HA 0.04 0.20 0.46 -0.75 4.76 4.71 1siyA11 ASN 91 HB2 0.01 0.01 0.04 -0.04 2.88 2.91 1siyA11 ASN 91 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1siyA11 ASN 91 HD21 0.01 0.05 -0.07 -0.04 7.03 6.97 1siyA11 ASN 91 HD22 -0.00 0.17 0.05 -0.04 7.74 7.91