============================================================================= 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 -10.649 7.159 -1.850 -99.200 -91.000 TYR 79 0.840 3.183 -6.302 -3.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1siyA5 MET 1 HA 0.01 -0.12 0.28 -0.75 4.52 3.93 1siyA5 MET 1 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1siyA5 MET 1 HB3 0.00 0.14 0.13 -0.04 2.03 2.26 1siyA5 MET 1 HG2 0.01 0.02 -0.09 -0.04 2.63 2.53 1siyA5 MET 1 HG3 0.01 -0.12 -0.25 -0.04 2.56 2.15 1siyA5 MET 1 HE3 0.01 0.02 -0.43 -0.04 2.10 1.65 1siyA5 THR 2 H 0.01 0.09 0.20 -0.55 8.28 8.03 1siyA5 THR 2 HA 0.00 0.33 0.70 -0.75 4.39 4.67 1siyA5 THR 2 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 1siyA5 THR 2 HG23 0.00 0.07 -0.06 -0.04 1.22 1.19 1siyA5 CYS 3 H 0.01 0.30 0.12 -0.55 8.50 8.38 1siyA5 CYS 3 HA 0.01 0.15 0.69 -0.75 4.58 4.67 1siyA5 CYS 3 HB2 0.01 0.06 0.10 -0.04 2.97 3.09 1siyA5 CYS 3 HB3 0.01 0.05 0.07 -0.04 2.97 3.06 1siyA5 GLY 4 H 0.01 -0.10 -0.68 -0.55 8.43 7.11 1siyA5 GLY 4 HA2 0.01 0.24 0.83 -0.51 4.01 4.57 1siyA5 GLY 4 HA3 0.01 0.12 0.24 -0.51 4.01 3.86 1siyA5 GLN 5 H 0.01 -0.03 -0.09 -0.55 8.47 7.81 1siyA5 GLN 5 HA 0.01 0.16 0.57 -0.75 4.36 4.34 1siyA5 GLN 5 HB2 0.01 -0.03 0.17 -0.04 2.15 2.26 1siyA5 GLN 5 HB3 0.01 0.14 0.24 -0.04 2.02 2.37 1siyA5 GLN 5 HG2 0.02 0.04 -0.23 -0.04 2.40 2.18 1siyA5 GLN 5 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1siyA5 GLN 5 HE21 0.02 0.03 -0.13 -0.04 6.97 6.84 1siyA5 GLN 5 HE22 0.01 0.03 0.06 -0.04 7.69 7.75 1siyA5 VAL 6 H 0.02 0.27 -0.12 -0.55 8.24 7.86 1siyA5 VAL 6 HA 0.02 0.18 0.42 -0.75 4.13 3.99 1siyA5 VAL 6 HB 0.03 0.03 0.05 -0.04 2.12 2.18 1siyA5 VAL 6 HG13 0.02 -0.04 -0.11 -0.04 0.97 0.79 1siyA5 VAL 6 HG23 0.04 0.02 -0.05 -0.04 0.95 0.91 1siyA5 GLN 7 H 0.01 -0.01 -0.80 -0.55 8.47 7.12 1siyA5 GLN 7 HA 0.01 0.07 0.45 -0.75 4.36 4.14 1siyA5 GLN 7 HB2 0.01 -0.05 0.22 -0.04 2.15 2.29 1siyA5 GLN 7 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1siyA5 GLN 7 HG2 0.01 0.18 0.15 -0.04 2.40 2.71 1siyA5 GLN 7 HG3 0.01 -0.04 0.09 -0.04 2.39 2.40 1siyA5 GLN 7 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1siyA5 GLN 7 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 1siyA5 GLY 8 H 0.01 0.43 -0.30 -0.55 8.43 8.02 1siyA5 GLY 8 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1siyA5 GLY 8 HA3 0.01 0.12 0.26 -0.51 4.01 3.88 1siyA5 ASN 9 H 0.02 0.18 -0.97 -0.55 8.53 7.20 1siyA5 ASN 9 HA 0.01 0.01 -0.02 -0.75 4.76 4.00 1siyA5 ASN 9 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 1siyA5 ASN 9 HB3 0.02 0.22 0.10 -0.04 2.79 3.09 1siyA5 ASN 9 HD21 0.01 0.13 0.24 -0.04 7.03 7.37 1siyA5 ASN 9 HD22 0.00 0.00 0.06 -0.04 7.74 7.76 1siyA5 LEU 10 H 0.02 0.37 -0.06 -0.55 8.37 8.16 1siyA5 LEU 10 HA 0.03 0.18 0.84 -0.75 4.35 4.65 1siyA5 LEU 10 HB2 0.02 0.06 0.07 -0.04 1.64 1.74 1siyA5 LEU 10 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1siyA5 LEU 10 HG 0.02 0.04 -0.17 -0.04 1.64 1.49 1siyA5 LEU 10 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1siyA5 LEU 10 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1siyA5 ALA 11 H 0.02 0.83 0.20 -0.55 8.40 8.90 1siyA5 ALA 11 HA 0.02 0.07 0.29 -0.75 4.34 3.96 1siyA5 ALA 11 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1siyA5 GLN 12 H 0.02 0.20 -0.65 -0.55 8.47 7.49 1siyA5 GLN 12 HA 0.02 0.17 0.67 -0.75 4.36 4.46 1siyA5 GLN 12 HB2 0.01 0.05 0.00 -0.04 2.15 2.17 1siyA5 GLN 12 HB3 0.01 -0.11 0.00 -0.04 2.02 1.88 1siyA5 GLN 12 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.20 1siyA5 GLN 12 HG3 0.01 0.27 0.02 -0.04 2.39 2.65 1siyA5 GLN 12 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.82 1siyA5 GLN 12 HE22 0.00 0.02 -0.10 -0.04 7.69 7.57 1siyA5 CYS 13 H 0.03 0.28 -0.19 -0.55 8.50 8.08 1siyA5 CYS 13 HA 0.07 0.17 0.97 -0.75 4.58 5.04 1siyA5 CYS 13 HB2 0.06 0.13 0.13 -0.04 2.97 3.25 1siyA5 CYS 13 HB3 0.16 -0.03 0.04 -0.04 2.97 3.09 1siyA5 ILE 14 H 0.05 0.31 -0.20 -0.55 8.25 7.86 1siyA5 ILE 14 HA 0.04 0.02 0.20 -0.75 4.18 3.69 1siyA5 ILE 14 HB 0.03 0.06 0.01 -0.04 1.89 1.94 1siyA5 ILE 14 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 1siyA5 ILE 14 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 1siyA5 ILE 14 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1siyA5 ILE 14 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1siyA5 GLY 15 H 0.06 0.14 -0.58 -0.55 8.43 7.50 1siyA5 GLY 15 HA2 0.03 0.09 0.53 -0.51 4.01 4.15 1siyA5 GLY 15 HA3 0.06 0.06 0.30 -0.51 4.01 3.92 1siyA5 PHE 16 H 0.20 0.19 -0.03 -0.55 8.34 8.15 1siyA5 PHE 16 HA -0.00 -0.06 0.17 -0.75 4.62 3.98 1siyA5 PHE 16 HB2 -0.00 -0.09 -0.13 -0.04 3.15 2.89 1siyA5 PHE 16 HB3 -0.00 0.11 0.06 -0.04 3.06 3.19 1siyA5 PHE 16 HD2 -0.00 -0.04 -0.40 -0.04 7.28 6.80 1siyA5 PHE 16 HE2 -0.00 0.05 -0.10 -0.04 7.38 7.28 1siyA5 PHE 16 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.19 1siyA5 LEU 17 H 0.16 0.80 -0.21 -0.55 8.37 8.57 1siyA5 LEU 17 HA -0.10 -0.07 0.21 -0.75 4.35 3.63 1siyA5 LEU 17 HB2 0.10 0.04 -0.48 -0.04 1.64 1.26 1siyA5 LEU 17 HB3 0.02 0.11 0.00 -0.04 1.64 1.73 1siyA5 LEU 17 HG -0.00 -0.01 -0.14 -0.04 1.64 1.45 1siyA5 LEU 17 HD13 0.07 -0.04 -0.22 -0.04 0.93 0.69 1siyA5 LEU 17 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1siyA5 GLN 18 H -0.02 0.48 -0.26 -0.55 8.47 8.13 1siyA5 GLN 18 HA -0.05 0.31 0.57 -0.75 4.36 4.44 1siyA5 GLN 18 HB2 -0.01 0.06 0.03 -0.04 2.15 2.19 1siyA5 GLN 18 HB3 -0.01 0.06 0.22 -0.04 2.02 2.25 1siyA5 GLN 18 HG2 -0.02 -0.05 -0.33 -0.04 2.40 1.96 1siyA5 GLN 18 HG3 -0.02 -0.12 -0.25 -0.04 2.39 1.96 1siyA5 GLN 18 HE21 -0.00 0.17 0.05 -0.04 6.97 7.15 1siyA5 GLN 18 HE22 0.00 -0.16 0.01 -0.04 7.69 7.49 1siyA5 LYS 19 H -0.03 0.47 0.18 -0.55 8.42 8.49 1siyA5 LYS 19 HA -0.04 0.07 0.65 -0.75 4.32 4.24 1siyA5 LYS 19 HB2 0.00 0.10 0.20 -0.04 1.87 2.14 1siyA5 LYS 19 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 1siyA5 LYS 19 HG2 -0.00 0.03 0.14 -0.04 1.46 1.58 1siyA5 LYS 19 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1siyA5 LYS 19 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1siyA5 LYS 19 HD3 -0.01 0.06 -0.14 -0.04 1.68 1.55 1siyA5 LYS 19 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1siyA5 LYS 19 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 1siyA5 GLY 20 H -0.04 0.46 0.29 -0.55 8.43 8.60 1siyA5 GLY 20 HA2 -0.26 0.17 0.36 -0.51 4.01 3.77 1siyA5 GLY 20 HA3 -0.07 0.17 0.81 -0.51 4.01 4.41 1siyA5 GLY 21 H 0.19 0.20 0.06 -0.55 8.43 8.34 1siyA5 GLY 21 HA2 0.11 0.03 0.30 -0.51 4.01 3.93 1siyA5 GLY 21 HA3 0.14 0.15 0.92 -0.51 4.01 4.71 1siyA5 VAL 22 H 0.14 0.27 0.13 -0.55 8.24 8.24 1siyA5 VAL 22 HA -0.16 0.13 0.71 -0.75 4.13 4.05 1siyA5 VAL 22 HB -0.01 0.08 -0.21 -0.04 2.12 1.95 1siyA5 VAL 22 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1siyA5 VAL 22 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.81 1siyA5 VAL 23 H -0.40 0.17 0.12 -0.55 8.24 7.58 1siyA5 VAL 23 HA -0.26 0.16 0.90 -0.75 4.13 4.18 1siyA5 VAL 23 HB -0.28 -0.01 0.19 -0.04 2.12 1.97 1siyA5 VAL 23 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 1siyA5 VAL 23 HG23 -0.77 0.01 -0.06 -0.04 0.95 0.09 1siyA5 PRO 24 HA -0.05 0.19 0.55 -0.51 4.44 4.62 1siyA5 PRO 24 HB2 -0.02 -0.19 0.10 -0.04 2.28 2.13 1siyA5 PRO 24 HB3 -0.02 0.12 0.13 -0.04 2.02 2.20 1siyA5 PRO 24 HG2 -0.02 -0.32 0.18 -0.04 2.03 1.83 1siyA5 PRO 24 HG3 -0.01 0.18 0.18 -0.04 2.03 2.34 1siyA5 PRO 24 HD2 -0.06 0.05 0.32 -0.04 3.68 3.94 1siyA5 PRO 24 HD3 -0.05 0.45 0.34 -0.04 3.65 4.34 1siyA5 PRO 25 HA -0.03 0.16 0.44 -0.51 4.44 4.51 1siyA5 PRO 25 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 1siyA5 PRO 25 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 1siyA5 PRO 25 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1siyA5 PRO 25 HG3 -0.02 0.09 0.10 -0.04 2.03 2.15 1siyA5 PRO 25 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 1siyA5 PRO 25 HD3 -0.04 0.25 0.23 -0.04 3.65 4.05 1siyA5 SER 26 H -0.02 0.03 -0.60 -0.55 8.46 7.32 1siyA5 SER 26 HA -0.01 0.14 0.49 -0.75 4.49 4.35 1siyA5 SER 26 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 1siyA5 SER 26 HB3 -0.00 0.06 0.02 -0.04 3.93 3.96 1siyA5 CYS 27 H -0.02 0.13 -0.07 -0.55 8.50 7.99 1siyA5 CYS 27 HA -0.00 0.05 0.37 -0.75 4.58 4.25 1siyA5 CYS 27 HB2 -0.00 -0.03 -0.39 -0.04 2.97 2.51 1siyA5 CYS 27 HB3 -0.03 0.19 0.09 -0.04 2.97 3.18 1siyA5 CYS 28 H -0.03 0.44 -0.32 -0.55 8.50 8.04 1siyA5 CYS 28 HA -0.02 0.02 0.29 -0.75 4.58 4.11 1siyA5 CYS 28 HB2 -0.03 0.12 0.04 -0.04 2.97 3.05 1siyA5 CYS 28 HB3 -0.02 -0.00 0.14 -0.04 2.97 3.04 1siyA5 THR 29 H -0.01 0.37 -0.47 -0.55 8.28 7.62 1siyA5 THR 29 HA -0.01 0.02 0.25 -0.75 4.39 3.90 1siyA5 THR 29 HB -0.00 0.16 0.17 -0.04 4.32 4.60 1siyA5 THR 29 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1siyA5 GLY 30 H -0.00 0.38 -0.18 -0.55 8.43 8.08 1siyA5 GLY 30 HA2 0.00 0.00 0.46 -0.51 4.01 3.97 1siyA5 GLY 30 HA3 0.00 0.23 0.12 -0.51 4.01 3.86 1siyA5 VAL 31 H -0.00 0.69 -0.09 -0.55 8.24 8.29 1siyA5 VAL 31 HA 0.00 -0.01 0.52 -0.75 4.13 3.89 1siyA5 VAL 31 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1siyA5 VAL 31 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 1siyA5 VAL 31 HG23 -0.00 0.11 -0.03 -0.04 0.95 0.99 1siyA5 LYS 32 H -0.01 0.91 0.01 -0.55 8.42 8.78 1siyA5 LYS 32 HA -0.01 0.07 0.25 -0.75 4.32 3.88 1siyA5 LYS 32 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 1siyA5 LYS 32 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.79 1siyA5 LYS 32 HG2 -0.00 -0.09 -0.11 -0.04 1.46 1.21 1siyA5 LYS 32 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.41 1siyA5 LYS 32 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 1siyA5 LYS 32 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1siyA5 LYS 32 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1siyA5 LYS 32 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1siyA5 ASN 33 H 0.00 0.24 -0.85 -0.55 8.53 7.38 1siyA5 ASN 33 HA 0.01 -0.03 0.48 -0.75 4.76 4.47 1siyA5 ASN 33 HB2 0.01 0.20 0.18 -0.04 2.88 3.23 1siyA5 ASN 33 HB3 0.01 0.28 0.13 -0.04 2.79 3.16 1siyA5 ASN 33 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1siyA5 ASN 33 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1siyA5 ILE 34 H 0.01 0.47 -0.20 -0.55 8.25 7.98 1siyA5 ILE 34 HA 0.04 0.06 0.51 -0.75 4.18 4.03 1siyA5 ILE 34 HB 0.02 0.15 0.15 -0.04 1.89 2.17 1siyA5 ILE 34 HG12 0.03 -0.04 0.00 -0.04 1.49 1.45 1siyA5 ILE 34 HG13 0.05 -0.08 -0.02 -0.04 1.21 1.12 1siyA5 ILE 34 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 1siyA5 ILE 34 HD13 0.02 0.02 -0.32 -0.04 0.88 0.56 1siyA5 LEU 35 H 0.01 0.16 -0.66 -0.55 8.37 7.34 1siyA5 LEU 35 HA 0.03 0.19 0.79 -0.75 4.35 4.60 1siyA5 LEU 35 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1siyA5 LEU 35 HB3 -0.02 0.04 0.08 -0.04 1.64 1.69 1siyA5 LEU 35 HG -0.02 -0.08 -0.45 -0.04 1.64 1.06 1siyA5 LEU 35 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.68 1siyA5 LEU 35 HD23 -0.12 0.02 -0.09 -0.04 0.89 0.66 1siyA5 ASN 36 H 0.02 -0.02 -0.40 -0.55 8.53 7.58 1siyA5 ASN 36 HA 0.01 0.08 0.42 -0.75 4.76 4.52 1siyA5 ASN 36 HB2 0.00 0.13 0.13 -0.04 2.88 3.11 1siyA5 ASN 36 HB3 0.00 0.20 0.04 -0.04 2.79 2.99 1siyA5 ASN 36 HD21 0.00 0.06 0.08 -0.04 7.03 7.13 1siyA5 ASN 36 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.61 1siyA5 SER 37 H 0.01 0.37 0.25 -0.55 8.46 8.55 1siyA5 SER 37 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1siyA5 SER 37 HB2 0.01 0.06 0.23 -0.04 3.95 4.21 1siyA5 SER 37 HB3 0.01 -0.08 0.18 -0.04 3.93 3.99 1siyA5 SER 38 H 0.02 -0.06 -0.48 -0.55 8.46 7.40 1siyA5 SER 38 HA 0.02 -0.03 0.72 -0.75 4.49 4.44 1siyA5 SER 38 HB2 0.03 0.11 0.06 -0.04 3.95 4.11 1siyA5 SER 38 HB3 0.04 -0.07 0.17 -0.04 3.93 4.03 1siyA5 ARG 39 H 0.01 0.07 0.15 -0.55 8.46 8.14 1siyA5 ARG 39 HA 0.01 0.17 0.13 -0.75 4.34 3.90 1siyA5 ARG 39 HB2 0.01 -0.24 0.23 -0.04 1.90 1.86 1siyA5 ARG 39 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1siyA5 ARG 39 HG2 0.01 -0.05 0.05 -0.04 1.67 1.63 1siyA5 ARG 39 HG3 0.01 0.15 -0.02 -0.04 1.67 1.76 1siyA5 ARG 39 HD2 0.01 0.06 0.14 -0.04 3.22 3.39 1siyA5 ARG 39 HD3 0.01 -0.04 0.25 -0.04 3.22 3.40 1siyA5 THR 40 H 0.00 0.03 0.10 -0.55 8.28 7.87 1siyA5 THR 40 HA 0.00 0.28 0.55 -0.75 4.39 4.47 1siyA5 THR 40 HB -0.00 -0.08 0.20 -0.04 4.32 4.40 1siyA5 THR 40 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 1siyA5 THR 41 H -0.00 0.24 0.18 -0.55 8.28 8.15 1siyA5 THR 41 HA -0.01 0.15 0.51 -0.75 4.39 4.28 1siyA5 THR 41 HB -0.01 0.01 0.11 -0.04 4.32 4.38 1siyA5 THR 41 HG23 -0.02 0.03 0.02 -0.04 1.22 1.20 1siyA5 ALA 42 H -0.01 0.13 -0.14 -0.55 8.40 7.83 1siyA5 ALA 42 HA -0.01 0.12 0.44 -0.75 4.34 4.14 1siyA5 ALA 42 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1siyA5 ASP 43 H -0.00 0.22 -0.84 -0.55 8.40 7.22 1siyA5 ASP 43 HA 0.00 0.24 0.80 -0.75 4.63 4.91 1siyA5 ASP 43 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.61 1siyA5 ASP 43 HB3 0.01 0.00 0.00 -0.04 2.70 2.67 1siyA5 ARG 44 H -0.01 0.11 -0.34 -0.55 8.46 7.67 1siyA5 ARG 44 HA 0.01 0.25 0.89 -0.75 4.34 4.75 1siyA5 ARG 44 HB2 0.01 0.22 -0.37 -0.04 1.90 1.72 1siyA5 ARG 44 HB3 -0.02 -0.17 0.09 -0.04 1.80 1.67 1siyA5 ARG 44 HG2 -0.04 -0.09 -0.15 -0.04 1.67 1.35 1siyA5 ARG 44 HG3 0.05 0.07 0.01 -0.04 1.67 1.75 1siyA5 ARG 44 HD2 0.03 0.21 -0.13 -0.04 3.22 3.29 1siyA5 ARG 44 HD3 0.01 -0.15 -0.12 -0.04 3.22 2.92 1siyA5 ARG 45 H -0.04 0.72 0.35 -0.55 8.46 8.94 1siyA5 ARG 45 HA -0.13 0.16 0.63 -0.75 4.34 4.25 1siyA5 ARG 45 HB2 -0.06 0.02 0.09 -0.04 1.90 1.90 1siyA5 ARG 45 HB3 -0.04 0.05 0.09 -0.04 1.80 1.85 1siyA5 ARG 45 HG2 -0.05 -0.10 -0.09 -0.04 1.67 1.39 1siyA5 ARG 45 HG3 -0.08 0.38 0.07 -0.04 1.67 2.00 1siyA5 ARG 45 HD2 -0.03 -0.09 -0.04 -0.04 3.22 3.01 1siyA5 ARG 45 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 1siyA5 ALA 46 H -0.03 0.10 -0.23 -0.55 8.40 7.69 1siyA5 ALA 46 HA -0.02 0.18 0.67 -0.75 4.34 4.41 1siyA5 ALA 46 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1siyA5 VAL 47 H -0.01 0.10 -0.53 -0.55 8.24 7.25 1siyA5 VAL 47 HA 0.01 0.07 0.32 -0.75 4.13 3.78 1siyA5 VAL 47 HB 0.02 0.06 -0.11 -0.04 2.12 2.05 1siyA5 VAL 47 HG13 0.05 0.06 -0.01 -0.04 0.97 1.03 1siyA5 VAL 47 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 1siyA5 CYS 48 H -0.05 0.34 -0.23 -0.55 8.50 8.01 1siyA5 CYS 48 HA 0.09 0.10 0.41 -0.75 4.58 4.42 1siyA5 CYS 48 HB2 -0.20 -0.06 -0.03 -0.04 2.97 2.65 1siyA5 CYS 48 HB3 -0.46 0.11 0.08 -0.04 2.97 2.66 1siyA5 SER 49 H -0.03 0.21 -0.56 -0.55 8.46 7.52 1siyA5 SER 49 HA -0.01 0.07 0.40 -0.75 4.49 4.20 1siyA5 SER 49 HB2 -0.01 0.20 0.01 -0.04 3.95 4.11 1siyA5 SER 49 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 1siyA5 CYS 50 H 0.01 0.26 -0.41 -0.55 8.50 7.81 1siyA5 CYS 50 HA 0.01 0.11 0.59 -0.75 4.58 4.54 1siyA5 CYS 50 HB2 0.01 0.10 0.09 -0.04 2.97 3.13 1siyA5 CYS 50 HB3 0.02 -0.01 -0.05 -0.04 2.97 2.89 1siyA5 LEU 51 H 0.04 0.62 -0.06 -0.55 8.37 8.42 1siyA5 LEU 51 HA 0.04 0.00 0.49 -0.75 4.35 4.14 1siyA5 LEU 51 HB2 0.09 0.07 0.08 -0.04 1.64 1.83 1siyA5 LEU 51 HB3 0.11 0.11 0.11 -0.04 1.64 1.94 1siyA5 LEU 51 HG 0.06 -0.05 0.01 -0.04 1.64 1.61 1siyA5 LEU 51 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 1siyA5 LEU 51 HD23 0.08 0.00 -0.20 -0.04 0.89 0.74 1siyA5 LYS 52 H 0.04 0.52 -0.40 -0.55 8.42 8.02 1siyA5 LYS 52 HA 0.03 0.12 0.30 -0.75 4.32 4.02 1siyA5 LYS 52 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 1siyA5 LYS 52 HB3 0.01 0.37 0.14 -0.04 1.79 2.27 1siyA5 LYS 52 HG2 0.01 -0.04 -0.23 -0.04 1.46 1.16 1siyA5 LYS 52 HG3 0.02 -0.11 0.20 -0.04 1.46 1.53 1siyA5 LYS 52 HD2 0.01 -0.06 0.06 -0.04 1.69 1.65 1siyA5 LYS 52 HD3 0.01 0.02 0.10 -0.04 1.68 1.77 1siyA5 LYS 52 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.91 1siyA5 LYS 52 HE3 0.00 0.14 0.16 -0.04 2.99 3.25 1siyA5 ALA 53 H 0.02 0.22 -0.44 -0.55 8.40 7.65 1siyA5 ALA 53 HA 0.01 0.07 0.52 -0.75 4.34 4.19 1siyA5 ALA 53 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1siyA5 ALA 54 H 0.02 0.59 -0.07 -0.55 8.40 8.39 1siyA5 ALA 54 HA 0.01 0.01 0.27 -0.75 4.34 3.88 1siyA5 ALA 54 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1siyA5 ALA 55 H 0.02 0.73 -0.31 -0.55 8.40 8.29 1siyA5 ALA 55 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1siyA5 ALA 55 HB3 0.02 0.03 -0.04 -0.04 1.41 1.39 1siyA5 GLY 56 H 0.01 0.41 -0.60 -0.55 8.43 7.70 1siyA5 GLY 56 HA2 0.00 0.09 0.88 -0.51 4.01 4.48 1siyA5 GLY 56 HA3 0.01 0.01 0.34 -0.51 4.01 3.85 1siyA5 ALA 57 H 0.01 0.46 -0.44 -0.55 8.40 7.88 1siyA5 ALA 57 HA 0.00 0.14 0.84 -0.75 4.34 4.57 1siyA5 ALA 57 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 1siyA5 VAL 58 H 0.00 0.13 -0.31 -0.55 8.24 7.51 1siyA5 VAL 58 HA 0.00 0.12 0.20 -0.75 4.13 3.70 1siyA5 VAL 58 HB -0.01 -0.17 -0.24 -0.04 2.12 1.66 1siyA5 VAL 58 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1siyA5 VAL 58 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1siyA5 ARG 59 H -0.00 0.04 -0.46 -0.55 8.46 7.48 1siyA5 ARG 59 HA -0.00 -0.01 0.19 -0.75 4.34 3.76 1siyA5 ARG 59 HB2 -0.00 0.27 0.03 -0.04 1.90 2.15 1siyA5 ARG 59 HB3 -0.00 -0.04 0.18 -0.04 1.80 1.89 1siyA5 ARG 59 HG2 0.00 0.10 -0.31 -0.04 1.67 1.42 1siyA5 ARG 59 HG3 0.00 -0.01 -0.10 -0.04 1.67 1.53 1siyA5 ARG 59 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1siyA5 ARG 59 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 1siyA5 GLY 60 H -0.01 -0.09 -0.37 -0.55 8.43 7.42 1siyA5 GLY 60 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.81 1siyA5 GLY 60 HA3 -0.02 0.21 0.31 -0.51 4.01 4.01 1siyA5 ILE 61 H -0.02 0.08 0.08 -0.55 8.25 7.85 1siyA5 ILE 61 HA -0.02 0.01 0.16 -0.75 4.18 3.58 1siyA5 ILE 61 HB -0.01 0.01 0.17 -0.04 1.89 2.01 1siyA5 ILE 61 HG12 -0.01 -0.08 0.11 -0.04 1.49 1.46 1siyA5 ILE 61 HG13 -0.01 0.05 0.07 -0.04 1.21 1.28 1siyA5 ILE 61 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1siyA5 ILE 61 HD13 -0.00 0.07 -0.02 -0.04 0.88 0.88 1siyA5 ASN 62 H -0.04 0.20 0.17 -0.55 8.53 8.32 1siyA5 ASN 62 HA -0.04 0.18 0.94 -0.75 4.76 5.08 1siyA5 ASN 62 HB2 -0.11 0.55 0.34 -0.04 2.88 3.62 1siyA5 ASN 62 HB3 -0.12 -0.33 0.14 -0.04 2.79 2.45 1siyA5 ASN 62 HD21 -0.14 0.28 -0.08 -0.04 7.03 7.04 1siyA5 ASN 62 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.55 1siyA5 PRO 63 HA -0.01 0.12 0.38 -0.51 4.44 4.42 1siyA5 PRO 63 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 1siyA5 PRO 63 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1siyA5 PRO 63 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1siyA5 PRO 63 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 1siyA5 PRO 63 HD2 -0.03 0.08 0.21 -0.04 3.68 3.91 1siyA5 PRO 63 HD3 -0.02 0.33 -0.04 -0.04 3.65 3.88 1siyA5 ASN 64 H -0.03 0.20 -0.11 -0.55 8.53 8.05 1siyA5 ASN 64 HA 0.00 0.09 0.42 -0.75 4.76 4.53 1siyA5 ASN 64 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 1siyA5 ASN 64 HB3 -0.04 0.06 0.03 -0.04 2.79 2.80 1siyA5 ASN 64 HD21 0.00 -0.02 0.02 -0.04 7.03 7.00 1siyA5 ASN 64 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1siyA5 ASN 65 H -0.06 0.20 -0.33 -0.55 8.53 7.79 1siyA5 ASN 65 HA 0.12 0.05 0.43 -0.75 4.76 4.61 1siyA5 ASN 65 HB2 -0.15 0.25 0.13 -0.04 2.88 3.06 1siyA5 ASN 65 HB3 -0.25 -0.07 -0.08 -0.04 2.79 2.35 1siyA5 ASN 65 HD21 -0.35 0.45 0.07 -0.04 7.03 7.16 1siyA5 ASN 65 HD22 -0.42 -0.08 -0.07 -0.04 7.74 7.13 1siyA5 ALA 66 H 0.00 0.30 -0.24 -0.55 8.40 7.92 1siyA5 ALA 66 HA 0.04 0.06 0.49 -0.75 4.34 4.17 1siyA5 ALA 66 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1siyA5 GLU 67 H 0.03 0.33 -0.37 -0.55 8.60 8.05 1siyA5 GLU 67 HA 0.01 0.11 0.67 -0.75 4.29 4.33 1siyA5 GLU 67 HB2 0.01 -0.01 0.07 -0.04 2.09 2.13 1siyA5 GLU 67 HB3 0.02 0.12 0.09 -0.04 1.99 2.19 1siyA5 GLU 67 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1siyA5 GLU 67 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1siyA5 ALA 68 H 0.09 0.21 -0.28 -0.55 8.40 7.87 1siyA5 ALA 68 HA 0.05 0.05 0.55 -0.75 4.34 4.23 1siyA5 ALA 68 HB3 0.22 0.03 0.10 -0.04 1.41 1.73 1siyA5 LEU 69 H 0.08 0.25 -0.50 -0.55 8.37 7.66 1siyA5 LEU 69 HA 0.03 -0.01 0.33 -0.75 4.35 3.95 1siyA5 LEU 69 HB2 0.07 0.03 0.12 -0.04 1.64 1.82 1siyA5 LEU 69 HB3 0.02 0.24 0.12 -0.04 1.64 1.98 1siyA5 LEU 69 HG 0.01 -0.04 -0.24 -0.04 1.64 1.33 1siyA5 LEU 69 HD13 0.04 0.06 0.05 -0.04 0.93 1.04 1siyA5 LEU 69 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1siyA5 PRO 70 HA -0.03 0.11 0.35 -0.51 4.44 4.37 1siyA5 PRO 70 HB2 -0.05 -0.17 0.13 -0.04 2.28 2.15 1siyA5 PRO 70 HB3 -0.06 0.08 0.04 -0.04 2.02 2.04 1siyA5 PRO 70 HG2 -0.03 0.11 0.00 -0.04 2.03 2.07 1siyA5 PRO 70 HG3 -0.05 0.05 0.07 -0.04 2.03 2.05 1siyA5 PRO 70 HD2 0.01 0.12 -0.43 -0.04 3.68 3.34 1siyA5 PRO 70 HD3 -0.01 0.22 0.11 -0.04 3.65 3.93 1siyA5 GLY 71 H -0.01 0.26 -1.11 -0.55 8.43 7.02 1siyA5 GLY 71 HA2 -0.02 0.08 0.65 -0.51 4.01 4.21 1siyA5 GLY 71 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 1siyA5 LYS 72 H -0.04 0.55 0.09 -0.55 8.42 8.47 1siyA5 LYS 72 HA -0.05 0.11 0.29 -0.75 4.32 3.92 1siyA5 LYS 72 HB2 -0.12 0.09 0.15 -0.04 1.87 1.95 1siyA5 LYS 72 HB3 -0.10 0.03 0.18 -0.04 1.79 1.85 1siyA5 LYS 72 HG2 -0.13 -0.04 0.09 -0.04 1.46 1.33 1siyA5 LYS 72 HG3 -0.07 0.02 0.04 -0.04 1.46 1.41 1siyA5 LYS 72 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1siyA5 LYS 72 HD3 -0.05 -0.02 0.07 -0.04 1.68 1.64 1siyA5 LYS 72 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 1siyA5 LYS 72 HE3 -0.25 -0.01 0.04 -0.04 2.99 2.73 1siyA5 CYS 73 H -0.03 0.08 -0.81 -0.55 8.50 7.19 1siyA5 CYS 73 HA -0.03 0.20 0.79 -0.75 4.58 4.78 1siyA5 CYS 73 HB2 -0.03 -0.05 0.01 -0.04 2.97 2.86 1siyA5 CYS 73 HB3 -0.02 0.00 -0.12 -0.04 2.97 2.79 1siyA5 GLY 74 H -0.03 0.39 -0.09 -0.55 8.43 8.16 1siyA5 GLY 74 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1siyA5 GLY 74 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 1siyA5 VAL 75 H -0.02 0.14 0.03 -0.55 8.24 7.84 1siyA5 VAL 75 HA -0.02 0.24 0.96 -0.75 4.13 4.56 1siyA5 VAL 75 HB -0.03 0.04 -0.15 -0.04 2.12 1.93 1siyA5 VAL 75 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 1siyA5 VAL 75 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 1siyA5 ASN 76 H -0.03 0.47 0.23 -0.55 8.53 8.66 1siyA5 ASN 76 HA -0.04 -0.08 0.36 -0.75 4.76 4.25 1siyA5 ASN 76 HB2 -0.02 0.27 0.14 -0.04 2.88 3.23 1siyA5 ASN 76 HB3 -0.03 0.00 -0.00 -0.04 2.79 2.72 1siyA5 ASN 76 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1siyA5 ASN 76 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1siyA5 ILE 77 H -0.08 0.04 0.07 -0.55 8.25 7.73 1siyA5 ILE 77 HA -0.16 0.17 0.33 -0.75 4.18 3.77 1siyA5 ILE 77 HB -0.20 -0.05 0.02 -0.04 1.89 1.62 1siyA5 ILE 77 HG12 -0.80 0.04 -0.20 -0.04 1.49 0.49 1siyA5 ILE 77 HG13 -0.71 0.04 0.01 -0.04 1.21 0.51 1siyA5 ILE 77 HG23 -0.15 0.02 0.02 -0.04 0.93 0.78 1siyA5 ILE 77 HD13 -0.66 -0.02 -0.16 -0.04 0.88 0.00 1siyA5 PRO 78 HA -0.01 0.08 0.43 -0.51 4.44 4.43 1siyA5 PRO 78 HB2 0.16 -0.05 -0.02 -0.04 2.28 2.34 1siyA5 PRO 78 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1siyA5 PRO 78 HG2 0.09 0.05 0.08 -0.04 2.03 2.21 1siyA5 PRO 78 HG3 0.01 0.12 0.10 -0.04 2.03 2.23 1siyA5 PRO 78 HD2 -0.21 -0.01 0.19 -0.04 3.68 3.61 1siyA5 PRO 78 HD3 -0.09 0.27 0.25 -0.04 3.65 4.04 1siyA5 TYR 79 H -0.37 0.09 -0.15 -0.55 8.29 7.31 1siyA5 TYR 79 HA 0.00 0.21 0.86 -0.75 4.56 4.88 1siyA5 TYR 79 HB2 0.00 -0.24 0.12 -0.04 3.06 2.90 1siyA5 TYR 79 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 1siyA5 TYR 79 HD2 0.00 0.06 -0.04 -0.04 7.15 7.13 1siyA5 TYR 79 HE2 0.00 0.04 -0.01 -0.04 6.85 6.84 1siyA5 LYS 80 H 0.21 -0.03 0.11 -0.55 8.42 8.15 1siyA5 LYS 80 HA 0.01 0.22 0.46 -0.75 4.32 4.25 1siyA5 LYS 80 HB2 0.08 -0.09 0.03 -0.04 1.87 1.84 1siyA5 LYS 80 HB3 0.04 -0.05 0.06 -0.04 1.79 1.80 1siyA5 LYS 80 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 1siyA5 LYS 80 HG3 0.04 0.13 -0.07 -0.04 1.46 1.52 1siyA5 LYS 80 HD2 0.09 -0.06 0.11 -0.04 1.69 1.79 1siyA5 LYS 80 HD3 0.06 -0.10 0.05 -0.04 1.68 1.64 1siyA5 LYS 80 HE2 0.04 0.09 -0.00 -0.04 2.99 3.08 1siyA5 LYS 80 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 1siyA5 ILE 81 H 0.00 0.16 0.08 -0.55 8.25 7.94 1siyA5 ILE 81 HA 0.03 0.24 0.79 -0.75 4.18 4.49 1siyA5 ILE 81 HB 0.01 0.01 0.19 -0.04 1.89 2.05 1siyA5 ILE 81 HG12 -0.01 0.15 -0.08 -0.04 1.49 1.52 1siyA5 ILE 81 HG13 -0.02 -0.06 0.05 -0.04 1.21 1.13 1siyA5 ILE 81 HG23 -0.05 0.04 -0.03 -0.04 0.93 0.85 1siyA5 ILE 81 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.65 1siyA5 SER 82 H 0.05 -0.01 -0.41 -0.55 8.46 7.55 1siyA5 SER 82 HA 0.02 0.30 0.77 -0.75 4.49 4.83 1siyA5 SER 82 HB2 0.02 0.07 -0.05 -0.04 3.95 3.95 1siyA5 SER 82 HB3 0.03 -0.04 -0.06 -0.04 3.93 3.82 1siyA5 THR 83 H 0.02 0.15 0.14 -0.55 8.28 8.04 1siyA5 THR 83 HA 0.02 0.22 0.65 -0.75 4.39 4.52 1siyA5 THR 83 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1siyA5 THR 83 HG23 0.01 0.09 0.02 -0.04 1.22 1.30 1siyA5 SER 84 H 0.02 -0.00 -0.09 -0.55 8.46 7.84 1siyA5 SER 84 HA 0.01 0.23 0.54 -0.75 4.49 4.51 1siyA5 SER 84 HB2 0.01 -0.04 0.04 -0.04 3.95 3.93 1siyA5 SER 84 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 1siyA5 THR 85 H 0.03 0.21 -0.93 -0.55 8.28 7.04 1siyA5 THR 85 HA 0.05 -0.00 0.31 -0.75 4.39 3.99 1siyA5 THR 85 HB 0.06 0.09 -0.04 -0.04 4.32 4.38 1siyA5 THR 85 HG23 0.18 -0.05 -0.06 -0.04 1.22 1.25 1siyA5 ASN 86 H 0.04 0.12 0.14 -0.55 8.53 8.28 1siyA5 ASN 86 HA -0.01 0.18 0.45 -0.75 4.76 4.63 1siyA5 ASN 86 HB2 -0.00 -0.02 0.23 -0.04 2.88 3.04 1siyA5 ASN 86 HB3 0.01 0.10 0.15 -0.04 2.79 3.01 1siyA5 ASN 86 HD21 0.01 0.04 0.10 -0.04 7.03 7.14 1siyA5 ASN 86 HD22 0.04 0.10 0.05 -0.04 7.74 7.89 1siyA5 CYS 87 H -0.03 0.66 -0.69 -0.55 8.50 7.88 1siyA5 CYS 87 HA -0.23 0.04 0.11 -0.75 4.58 3.75 1siyA5 CYS 87 HB2 -0.09 0.03 -0.17 -0.04 2.97 2.69 1siyA5 CYS 87 HB3 -0.05 0.08 -0.04 -0.04 2.97 2.92 1siyA5 ASN 88 H -0.04 0.11 -0.29 -0.55 8.53 7.77 1siyA5 ASN 88 HA -0.05 0.10 0.29 -0.75 4.76 4.36 1siyA5 ASN 88 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 1siyA5 ASN 88 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.70 1siyA5 ASN 88 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1siyA5 ASN 88 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1siyA5 SER 89 H -0.05 0.32 -0.76 -0.55 8.46 7.41 1siyA5 SER 89 HA -0.03 0.18 0.94 -0.75 4.49 4.82 1siyA5 SER 89 HB2 -0.02 -0.06 -0.07 -0.04 3.95 3.75 1siyA5 SER 89 HB3 -0.02 -0.10 0.20 -0.04 3.93 3.97 1siyA5 ILE 90 H -0.04 0.22 0.16 -0.55 8.25 8.04 1siyA5 ILE 90 HA -0.01 -0.02 0.26 -0.75 4.18 3.66 1siyA5 ILE 90 HB -0.10 -0.01 0.13 -0.04 1.89 1.86 1siyA5 ILE 90 HG12 -0.15 0.19 -0.54 -0.04 1.49 0.94 1siyA5 ILE 90 HG13 -0.10 0.03 -0.04 -0.04 1.21 1.05 1siyA5 ILE 90 HG23 -0.30 0.03 -0.18 -0.04 0.93 0.44 1siyA5 ILE 90 HD13 -0.35 -0.05 -0.09 -0.04 0.88 0.35 1siyA5 ASN 91 H -0.03 0.13 0.06 -0.55 8.53 8.14 1siyA5 ASN 91 HA -0.01 0.14 0.24 -0.75 4.76 4.38 1siyA5 ASN 91 HB2 0.01 0.22 -0.03 -0.04 2.88 3.04 1siyA5 ASN 91 HB3 0.03 -0.03 -0.13 -0.04 2.79 2.62 1siyA5 ASN 91 HD21 0.01 0.07 0.07 -0.04 7.03 7.13 1siyA5 ASN 91 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70