============================================================================= 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 -10.529 7.319 -1.552 -99.200 -91.000 TYR 79 0.840 2.928 -6.131 -4.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1siyA12 MET 1 HA 0.00 0.04 0.20 -0.75 4.52 4.01 1siyA12 MET 1 HB2 0.00 0.10 0.01 -0.04 2.15 2.23 1siyA12 MET 1 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1siyA12 MET 1 HG2 0.00 0.13 -0.09 -0.04 2.63 2.63 1siyA12 MET 1 HG3 0.00 -0.49 -0.34 -0.04 2.56 1.69 1siyA12 MET 1 HE3 -0.00 -0.05 -0.04 -0.04 2.10 1.97 1siyA12 THR 2 H 0.00 0.26 0.05 -0.55 8.28 8.05 1siyA12 THR 2 HA 0.01 0.10 0.38 -0.75 4.39 4.13 1siyA12 THR 2 HB -0.00 0.06 0.25 -0.04 4.32 4.59 1siyA12 THR 2 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1siyA12 CYS 3 H -0.00 0.50 0.32 -0.55 8.50 8.77 1siyA12 CYS 3 HA -0.01 0.08 0.36 -0.75 4.58 4.27 1siyA12 CYS 3 HB2 -0.01 0.05 0.14 -0.04 2.97 3.11 1siyA12 CYS 3 HB3 -0.00 0.04 0.08 -0.04 2.97 3.05 1siyA12 GLY 4 H 0.00 0.21 -0.51 -0.55 8.43 7.58 1siyA12 GLY 4 HA2 0.00 0.14 0.49 -0.51 4.01 4.13 1siyA12 GLY 4 HA3 0.00 0.10 0.16 -0.51 4.01 3.76 1siyA12 GLN 5 H 0.00 -0.01 -0.60 -0.55 8.47 7.32 1siyA12 GLN 5 HA 0.01 0.11 0.51 -0.75 4.36 4.24 1siyA12 GLN 5 HB2 0.01 -0.13 0.10 -0.04 2.15 2.09 1siyA12 GLN 5 HB3 0.01 0.27 0.21 -0.04 2.02 2.47 1siyA12 GLN 5 HG2 0.01 0.01 -0.22 -0.04 2.40 2.17 1siyA12 GLN 5 HG3 0.01 0.01 -0.02 -0.04 2.39 2.34 1siyA12 GLN 5 HE21 0.02 -0.02 -0.46 -0.04 6.97 6.47 1siyA12 GLN 5 HE22 0.02 0.01 -0.36 -0.04 7.69 7.31 1siyA12 VAL 6 H 0.01 0.63 -0.11 -0.55 8.24 8.21 1siyA12 VAL 6 HA 0.02 0.08 0.41 -0.75 4.13 3.88 1siyA12 VAL 6 HB 0.00 0.15 0.03 -0.04 2.12 2.26 1siyA12 VAL 6 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1siyA12 VAL 6 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 1siyA12 GLN 7 H 0.01 0.37 -0.33 -0.55 8.47 7.97 1siyA12 GLN 7 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 1siyA12 GLN 7 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1siyA12 GLN 7 HB3 0.01 0.27 0.09 -0.04 2.02 2.35 1siyA12 GLN 7 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 1siyA12 GLN 7 HG3 0.01 -0.03 0.08 -0.04 2.39 2.40 1siyA12 GLN 7 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 1siyA12 GLN 7 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1siyA12 GLY 8 H 0.01 0.33 -0.82 -0.55 8.43 7.41 1siyA12 GLY 8 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1siyA12 GLY 8 HA3 0.01 0.13 0.28 -0.51 4.01 3.92 1siyA12 ASN 9 H 0.02 0.50 -0.21 -0.55 8.53 8.29 1siyA12 ASN 9 HA 0.02 0.06 0.51 -0.75 4.76 4.59 1siyA12 ASN 9 HB2 0.02 -0.07 -0.11 -0.04 2.88 2.69 1siyA12 ASN 9 HB3 0.02 0.12 -0.12 -0.04 2.79 2.77 1siyA12 ASN 9 HD21 0.03 -0.05 -0.23 -0.04 7.03 6.74 1siyA12 ASN 9 HD22 0.04 -0.01 -0.14 -0.04 7.74 7.59 1siyA12 LEU 10 H 0.02 0.38 -0.12 -0.55 8.37 8.10 1siyA12 LEU 10 HA 0.03 0.11 0.60 -0.75 4.35 4.34 1siyA12 LEU 10 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 1siyA12 LEU 10 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.55 1siyA12 LEU 10 HG 0.01 -0.02 -0.07 -0.04 1.64 1.53 1siyA12 LEU 10 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1siyA12 LEU 10 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1siyA12 ALA 11 H 0.02 0.81 0.10 -0.55 8.40 8.78 1siyA12 ALA 11 HA 0.02 0.00 0.23 -0.75 4.34 3.84 1siyA12 ALA 11 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 1siyA12 GLN 12 H 0.02 0.29 -0.35 -0.55 8.47 7.89 1siyA12 GLN 12 HA 0.02 0.08 0.40 -0.75 4.36 4.10 1siyA12 GLN 12 HB2 0.01 0.05 0.05 -0.04 2.15 2.23 1siyA12 GLN 12 HB3 0.01 -0.14 -0.03 -0.04 2.02 1.82 1siyA12 GLN 12 HG2 0.01 0.08 0.08 -0.04 2.40 2.54 1siyA12 GLN 12 HG3 0.01 0.08 -0.08 -0.04 2.39 2.36 1siyA12 GLN 12 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1siyA12 GLN 12 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1siyA12 CYS 13 H 0.04 0.30 -0.29 -0.55 8.50 8.00 1siyA12 CYS 13 HA 0.07 0.07 0.61 -0.75 4.58 4.58 1siyA12 CYS 13 HB2 0.06 0.27 0.20 -0.04 2.97 3.45 1siyA12 CYS 13 HB3 0.14 -0.06 0.04 -0.04 2.97 3.05 1siyA12 ILE 14 H 0.05 0.45 -0.36 -0.55 8.25 7.83 1siyA12 ILE 14 HA 0.04 -0.02 0.26 -0.75 4.18 3.71 1siyA12 ILE 14 HB 0.03 0.40 0.14 -0.04 1.89 2.42 1siyA12 ILE 14 HG12 0.02 -0.06 -0.05 -0.04 1.49 1.36 1siyA12 ILE 14 HG13 0.03 0.16 -0.26 -0.04 1.21 1.09 1siyA12 ILE 14 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1siyA12 ILE 14 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1siyA12 GLY 15 H 0.06 0.29 -0.37 -0.55 8.43 7.86 1siyA12 GLY 15 HA2 0.03 0.03 0.39 -0.51 4.01 3.95 1siyA12 GLY 15 HA3 0.06 0.09 0.33 -0.51 4.01 3.97 1siyA12 PHE 16 H 0.19 0.42 -0.13 -0.55 8.34 8.26 1siyA12 PHE 16 HA 0.00 0.20 0.72 -0.75 4.62 4.78 1siyA12 PHE 16 HB2 0.00 0.10 -0.20 -0.04 3.15 3.01 1siyA12 PHE 16 HB3 0.00 0.08 0.07 -0.04 3.06 3.18 1siyA12 PHE 16 HD2 0.00 -0.03 -0.48 -0.04 7.28 6.74 1siyA12 PHE 16 HE2 0.00 0.08 -0.11 -0.04 7.38 7.32 1siyA12 PHE 16 HZ 0.00 0.01 -0.09 -0.04 7.32 7.21 1siyA12 LEU 17 H 0.16 0.81 0.05 -0.55 8.37 8.85 1siyA12 LEU 17 HA -0.01 -0.02 0.21 -0.75 4.35 3.77 1siyA12 LEU 17 HB2 0.11 0.01 -0.42 -0.04 1.64 1.29 1siyA12 LEU 17 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1siyA12 LEU 17 HG 0.01 -0.05 -0.13 -0.04 1.64 1.43 1siyA12 LEU 17 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1siyA12 LEU 17 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1siyA12 GLN 18 H -0.03 0.47 -0.27 -0.55 8.47 8.09 1siyA12 GLN 18 HA -0.06 0.30 0.88 -0.75 4.36 4.72 1siyA12 GLN 18 HB2 -0.02 -0.13 -0.15 -0.04 2.15 1.81 1siyA12 GLN 18 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 1siyA12 GLN 18 HG2 -0.03 0.03 -0.33 -0.04 2.40 2.04 1siyA12 GLN 18 HG3 -0.03 0.17 0.01 -0.04 2.39 2.51 1siyA12 GLN 18 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.90 1siyA12 GLN 18 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.56 1siyA12 LYS 19 H -0.04 0.14 -0.04 -0.55 8.42 7.93 1siyA12 LYS 19 HA -0.04 0.08 0.56 -0.75 4.32 4.15 1siyA12 LYS 19 HB2 -0.00 0.45 0.30 -0.04 1.87 2.58 1siyA12 LYS 19 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1siyA12 LYS 19 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1siyA12 LYS 19 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.42 1siyA12 LYS 19 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1siyA12 LYS 19 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1siyA12 LYS 19 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1siyA12 LYS 19 HE3 0.02 0.00 0.15 -0.04 2.99 3.12 1siyA12 GLY 20 H -0.10 0.03 0.12 -0.55 8.43 7.93 1siyA12 GLY 20 HA2 -0.48 0.13 0.33 -0.51 4.01 3.48 1siyA12 GLY 20 HA3 -0.13 0.15 0.84 -0.51 4.01 4.37 1siyA12 GLY 21 H 0.11 0.16 0.08 -0.55 8.43 8.23 1siyA12 GLY 21 HA2 0.10 0.01 0.34 -0.51 4.01 3.95 1siyA12 GLY 21 HA3 0.13 0.20 0.94 -0.51 4.01 4.77 1siyA12 VAL 22 H 0.20 0.33 0.05 -0.55 8.24 8.27 1siyA12 VAL 22 HA -0.07 0.14 0.81 -0.75 4.13 4.25 1siyA12 VAL 22 HB 0.02 0.06 -0.22 -0.04 2.12 1.94 1siyA12 VAL 22 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1siyA12 VAL 22 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.75 1siyA12 VAL 23 H -0.36 0.18 0.10 -0.55 8.24 7.61 1siyA12 VAL 23 HA -0.22 0.17 0.85 -0.75 4.13 4.17 1siyA12 VAL 23 HB -0.30 0.01 0.12 -0.04 2.12 1.91 1siyA12 VAL 23 HG13 -0.13 -0.00 -0.14 -0.04 0.97 0.65 1siyA12 VAL 23 HG23 -0.93 0.00 -0.06 -0.04 0.95 -0.08 1siyA12 PRO 24 HA -0.04 0.22 0.51 -0.51 4.44 4.63 1siyA12 PRO 24 HB2 -0.01 -0.27 0.07 -0.04 2.28 2.02 1siyA12 PRO 24 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 1siyA12 PRO 24 HG2 0.01 0.09 0.13 -0.04 2.03 2.22 1siyA12 PRO 24 HG3 0.00 0.15 0.09 -0.04 2.03 2.23 1siyA12 PRO 24 HD2 -0.03 -0.05 0.21 -0.04 3.68 3.78 1siyA12 PRO 24 HD3 -0.03 0.35 0.44 -0.04 3.65 4.36 1siyA12 PRO 25 HA -0.03 0.12 0.37 -0.51 4.44 4.39 1siyA12 PRO 25 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1siyA12 PRO 25 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 1siyA12 PRO 25 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1siyA12 PRO 25 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 1siyA12 PRO 25 HD2 -0.02 0.08 0.25 -0.04 3.68 3.95 1siyA12 PRO 25 HD3 -0.03 0.25 0.21 -0.04 3.65 4.04 1siyA12 SER 26 H -0.01 0.04 -0.72 -0.55 8.46 7.22 1siyA12 SER 26 HA -0.00 0.13 0.47 -0.75 4.49 4.34 1siyA12 SER 26 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.95 1siyA12 SER 26 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1siyA12 CYS 27 H -0.01 0.21 -0.08 -0.55 8.50 8.07 1siyA12 CYS 27 HA 0.00 0.11 0.55 -0.75 4.58 4.49 1siyA12 CYS 27 HB2 0.00 -0.04 -0.12 -0.04 2.97 2.77 1siyA12 CYS 27 HB3 -0.02 0.16 0.08 -0.04 2.97 3.15 1siyA12 CYS 28 H -0.02 0.42 -0.19 -0.55 8.50 8.16 1siyA12 CYS 28 HA -0.02 0.03 0.24 -0.75 4.58 4.08 1siyA12 CYS 28 HB2 -0.02 -0.06 0.09 -0.04 2.97 2.94 1siyA12 CYS 28 HB3 -0.02 0.08 0.00 -0.04 2.97 2.99 1siyA12 THR 29 H -0.01 0.34 -0.57 -0.55 8.28 7.49 1siyA12 THR 29 HA -0.00 0.07 0.53 -0.75 4.39 4.24 1siyA12 THR 29 HB -0.00 0.13 0.15 -0.04 4.32 4.56 1siyA12 THR 29 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 1siyA12 GLY 30 H 0.00 0.42 -0.12 -0.55 8.43 8.18 1siyA12 GLY 30 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1siyA12 GLY 30 HA3 0.01 0.14 0.16 -0.51 4.01 3.81 1siyA12 VAL 31 H 0.00 0.80 -0.13 -0.55 8.24 8.36 1siyA12 VAL 31 HA 0.02 0.00 0.46 -0.75 4.13 3.86 1siyA12 VAL 31 HB 0.00 0.11 0.02 -0.04 2.12 2.21 1siyA12 VAL 31 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1siyA12 VAL 31 HG23 0.01 0.08 -0.08 -0.04 0.95 0.91 1siyA12 LYS 32 H 0.00 0.54 -0.21 -0.55 8.42 8.20 1siyA12 LYS 32 HA 0.00 0.04 0.39 -0.75 4.32 4.00 1siyA12 LYS 32 HB2 -0.00 0.12 0.19 -0.04 1.87 2.14 1siyA12 LYS 32 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 1siyA12 LYS 32 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.44 1siyA12 LYS 32 HG3 -0.01 0.19 0.12 -0.04 1.46 1.72 1siyA12 LYS 32 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1siyA12 LYS 32 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1siyA12 LYS 32 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 1siyA12 LYS 32 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1siyA12 ASN 33 H 0.01 0.45 -0.46 -0.55 8.53 7.99 1siyA12 ASN 33 HA 0.01 -0.03 0.49 -0.75 4.76 4.47 1siyA12 ASN 33 HB2 0.01 0.09 0.11 -0.04 2.88 3.04 1siyA12 ASN 33 HB3 0.01 0.25 0.14 -0.04 2.79 3.16 1siyA12 ASN 33 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1siyA12 ASN 33 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1siyA12 ILE 34 H 0.02 0.57 -0.14 -0.55 8.25 8.16 1siyA12 ILE 34 HA 0.03 -0.04 0.26 -0.75 4.18 3.67 1siyA12 ILE 34 HB 0.04 0.13 0.17 -0.04 1.89 2.18 1siyA12 ILE 34 HG12 0.02 0.21 0.04 -0.04 1.49 1.72 1siyA12 ILE 34 HG13 0.03 -0.09 0.06 -0.04 1.21 1.17 1siyA12 ILE 34 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.89 1siyA12 ILE 34 HD13 0.02 -0.04 -0.27 -0.04 0.88 0.55 1siyA12 LEU 35 H 0.02 0.21 -0.74 -0.55 8.37 7.31 1siyA12 LEU 35 HA 0.02 0.12 0.81 -0.75 4.35 4.55 1siyA12 LEU 35 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 1siyA12 LEU 35 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1siyA12 LEU 35 HG -0.03 -0.02 -0.07 -0.04 1.64 1.49 1siyA12 LEU 35 HD13 0.01 -0.05 -0.24 -0.04 0.93 0.61 1siyA12 LEU 35 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1siyA12 ASN 36 H 0.01 0.64 0.18 -0.55 8.53 8.81 1siyA12 ASN 36 HA 0.00 0.09 0.27 -0.75 4.76 4.37 1siyA12 ASN 36 HB2 0.00 0.03 0.13 -0.04 2.88 3.00 1siyA12 ASN 36 HB3 0.00 -0.05 0.04 -0.04 2.79 2.73 1siyA12 ASN 36 HD21 -0.00 0.28 0.19 -0.04 7.03 7.46 1siyA12 ASN 36 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.75 1siyA12 SER 37 H 0.01 0.39 0.08 -0.55 8.46 8.39 1siyA12 SER 37 HA 0.01 0.08 0.43 -0.75 4.49 4.25 1siyA12 SER 37 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 1siyA12 SER 37 HB3 0.01 -0.10 0.11 -0.04 3.93 3.91 1siyA12 SER 38 H 0.02 0.29 -0.58 -0.55 8.46 7.64 1siyA12 SER 38 HA 0.02 -0.11 0.60 -0.75 4.49 4.24 1siyA12 SER 38 HB2 0.04 0.24 0.00 -0.04 3.95 4.19 1siyA12 SER 38 HB3 0.04 -0.15 -0.20 -0.04 3.93 3.58 1siyA12 ARG 39 H 0.01 0.15 0.08 -0.55 8.46 8.15 1siyA12 ARG 39 HA 0.01 0.17 0.09 -0.75 4.34 3.86 1siyA12 ARG 39 HB2 0.01 -0.29 0.23 -0.04 1.90 1.82 1siyA12 ARG 39 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1siyA12 ARG 39 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1siyA12 ARG 39 HG3 0.01 0.37 0.18 -0.04 1.67 2.18 1siyA12 ARG 39 HD2 0.01 -0.03 0.05 -0.04 3.22 3.20 1siyA12 ARG 39 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 1siyA12 THR 40 H 0.01 -0.02 0.08 -0.55 8.28 7.80 1siyA12 THR 40 HA 0.01 0.29 0.37 -0.75 4.39 4.31 1siyA12 THR 40 HB 0.01 -0.11 0.23 -0.04 4.32 4.40 1siyA12 THR 40 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 1siyA12 THR 41 H 0.01 0.22 0.18 -0.55 8.28 8.14 1siyA12 THR 41 HA 0.02 0.19 0.54 -0.75 4.39 4.38 1siyA12 THR 41 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 1siyA12 THR 41 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 1siyA12 ALA 42 H 0.01 0.15 -0.01 -0.55 8.40 8.00 1siyA12 ALA 42 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1siyA12 ALA 42 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1siyA12 ASP 43 H 0.01 -0.01 -0.74 -0.55 8.40 7.11 1siyA12 ASP 43 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1siyA12 ASP 43 HB2 0.01 0.23 -0.15 -0.04 2.71 2.76 1siyA12 ASP 43 HB3 0.01 0.03 -0.11 -0.04 2.70 2.60 1siyA12 ARG 44 H 0.02 0.61 -0.11 -0.55 8.46 8.43 1siyA12 ARG 44 HA 0.05 0.11 0.30 -0.75 4.34 4.05 1siyA12 ARG 44 HB2 0.04 0.24 0.01 -0.04 1.90 2.14 1siyA12 ARG 44 HB3 0.04 -0.10 0.07 -0.04 1.80 1.77 1siyA12 ARG 44 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.68 1siyA12 ARG 44 HG3 0.13 -0.09 -0.02 -0.04 1.67 1.65 1siyA12 ARG 44 HD2 0.11 -0.07 0.06 -0.04 3.22 3.28 1siyA12 ARG 44 HD3 0.06 0.21 0.03 -0.04 3.22 3.47 1siyA12 ARG 45 H 0.01 0.66 -0.16 -0.55 8.46 8.42 1siyA12 ARG 45 HA -0.01 0.10 0.51 -0.75 4.34 4.19 1siyA12 ARG 45 HB2 0.00 0.13 0.09 -0.04 1.90 2.08 1siyA12 ARG 45 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.84 1siyA12 ARG 45 HG2 -0.02 0.09 0.00 -0.04 1.67 1.70 1siyA12 ARG 45 HG3 -0.00 -0.14 0.03 -0.04 1.67 1.51 1siyA12 ARG 45 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.08 1siyA12 ARG 45 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1siyA12 ALA 46 H -0.01 0.45 -0.11 -0.55 8.40 8.19 1siyA12 ALA 46 HA -0.03 0.01 0.29 -0.75 4.34 3.86 1siyA12 ALA 46 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1siyA12 VAL 47 H -0.01 0.48 -0.39 -0.55 8.24 7.77 1siyA12 VAL 47 HA -0.01 -0.03 0.40 -0.75 4.13 3.73 1siyA12 VAL 47 HB 0.01 0.11 0.11 -0.04 2.12 2.31 1siyA12 VAL 47 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 1siyA12 VAL 47 HG23 0.03 -0.01 0.03 -0.04 0.95 0.95 1siyA12 CYS 48 H -0.08 0.38 -0.47 -0.55 8.50 7.78 1siyA12 CYS 48 HA -0.30 0.10 0.63 -0.75 4.58 4.26 1siyA12 CYS 48 HB2 -0.45 0.16 0.13 -0.04 2.97 2.76 1siyA12 CYS 48 HB3 -0.22 0.14 0.21 -0.04 2.97 3.07 1siyA12 SER 49 H -0.09 0.55 0.05 -0.55 8.46 8.43 1siyA12 SER 49 HA -0.07 -0.03 0.42 -0.75 4.49 4.06 1siyA12 SER 49 HB2 -0.04 0.05 0.05 -0.04 3.95 3.97 1siyA12 SER 49 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1siyA12 CYS 50 H -0.05 0.45 -0.43 -0.55 8.50 7.92 1siyA12 CYS 50 HA -0.02 0.11 0.78 -0.75 4.58 4.69 1siyA12 CYS 50 HB2 -0.02 -0.01 0.10 -0.04 2.97 3.00 1siyA12 CYS 50 HB3 -0.02 0.09 0.11 -0.04 2.97 3.11 1siyA12 LEU 51 H -0.06 0.30 -0.31 -0.55 8.37 7.75 1siyA12 LEU 51 HA -0.01 0.01 0.41 -0.75 4.35 4.00 1siyA12 LEU 51 HB2 -0.06 0.39 0.33 -0.04 1.64 2.26 1siyA12 LEU 51 HB3 -0.11 0.06 0.23 -0.04 1.64 1.77 1siyA12 LEU 51 HG 0.03 0.00 -0.00 -0.04 1.64 1.63 1siyA12 LEU 51 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1siyA12 LEU 51 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1siyA12 LYS 52 H -0.07 0.58 -0.12 -0.55 8.42 8.26 1siyA12 LYS 52 HA -0.02 0.12 0.17 -0.75 4.32 3.83 1siyA12 LYS 52 HB2 -0.03 -0.01 0.22 -0.04 1.87 2.01 1siyA12 LYS 52 HB3 -0.06 0.02 0.16 -0.04 1.79 1.87 1siyA12 LYS 52 HG2 -0.07 0.13 0.18 -0.04 1.46 1.67 1siyA12 LYS 52 HG3 -0.04 0.08 0.00 -0.04 1.46 1.46 1siyA12 LYS 52 HD2 -0.04 -0.21 0.16 -0.04 1.69 1.55 1siyA12 LYS 52 HD3 -0.04 -0.10 0.13 -0.04 1.68 1.63 1siyA12 LYS 52 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1siyA12 LYS 52 HE3 -0.02 0.13 0.08 -0.04 2.99 3.13 1siyA12 ALA 53 H -0.03 0.18 -0.59 -0.55 8.40 7.42 1siyA12 ALA 53 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1siyA12 ALA 53 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1siyA12 ALA 54 H -0.01 0.60 -0.17 -0.55 8.40 8.27 1siyA12 ALA 54 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1siyA12 ALA 54 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1siyA12 ALA 55 H -0.00 0.46 -0.30 -0.55 8.40 8.01 1siyA12 ALA 55 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1siyA12 ALA 55 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1siyA12 GLY 56 H -0.00 0.22 -0.67 -0.55 8.43 7.43 1siyA12 GLY 56 HA2 -0.00 0.19 0.81 -0.51 4.01 4.49 1siyA12 GLY 56 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.73 1siyA12 ALA 57 H -0.00 0.13 -0.32 -0.55 8.40 7.66 1siyA12 ALA 57 HA -0.00 0.05 0.51 -0.75 4.34 4.15 1siyA12 ALA 57 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1siyA12 VAL 58 H -0.00 0.30 -0.07 -0.55 8.24 7.92 1siyA12 VAL 58 HA -0.00 0.04 0.59 -0.75 4.13 4.01 1siyA12 VAL 58 HB 0.00 0.01 0.01 -0.04 2.12 2.11 1siyA12 VAL 58 HG13 -0.00 0.06 0.02 -0.04 0.97 1.00 1siyA12 VAL 58 HG23 -0.01 -0.05 -0.23 -0.04 0.95 0.62 1siyA12 ARG 59 H -0.00 0.16 0.17 -0.55 8.46 8.23 1siyA12 ARG 59 HA -0.01 0.20 0.46 -0.75 4.34 4.24 1siyA12 ARG 59 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 1siyA12 ARG 59 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.79 1siyA12 ARG 59 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 1siyA12 ARG 59 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1siyA12 ARG 59 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.20 1siyA12 ARG 59 HD3 -0.01 0.05 0.14 -0.04 3.22 3.36 1siyA12 GLY 60 H -0.01 -0.03 -0.30 -0.55 8.43 7.54 1siyA12 GLY 60 HA2 -0.02 0.26 0.77 -0.51 4.01 4.51 1siyA12 GLY 60 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.73 1siyA12 ILE 61 H -0.01 0.22 -0.58 -0.55 8.25 7.32 1siyA12 ILE 61 HA -0.02 -0.01 0.31 -0.75 4.18 3.70 1siyA12 ILE 61 HB -0.01 0.13 0.06 -0.04 1.89 2.03 1siyA12 ILE 61 HG12 0.00 0.09 0.00 -0.04 1.49 1.54 1siyA12 ILE 61 HG13 -0.01 -0.12 -0.38 -0.04 1.21 0.66 1siyA12 ILE 61 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.84 1siyA12 ILE 61 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1siyA12 ASN 62 H -0.04 0.38 0.26 -0.55 8.53 8.58 1siyA12 ASN 62 HA -0.04 0.25 0.88 -0.75 4.76 5.10 1siyA12 ASN 62 HB2 -0.12 0.35 0.30 -0.04 2.88 3.36 1siyA12 ASN 62 HB3 -0.09 -0.30 0.13 -0.04 2.79 2.49 1siyA12 ASN 62 HD21 -0.06 -0.17 0.08 -0.04 7.03 6.84 1siyA12 ASN 62 HD22 -0.06 0.03 0.03 -0.04 7.74 7.70 1siyA12 PRO 63 HA 0.01 0.12 0.37 -0.51 4.44 4.42 1siyA12 PRO 63 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 1siyA12 PRO 63 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1siyA12 PRO 63 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 1siyA12 PRO 63 HG3 -0.01 0.10 0.03 -0.04 2.03 2.12 1siyA12 PRO 63 HD2 -0.02 0.06 0.19 -0.04 3.68 3.88 1siyA12 PRO 63 HD3 -0.02 0.42 0.01 -0.04 3.65 4.02 1siyA12 ASN 64 H -0.01 0.17 -0.25 -0.55 8.53 7.89 1siyA12 ASN 64 HA 0.02 0.12 0.48 -0.75 4.76 4.63 1siyA12 ASN 64 HB2 -0.00 0.03 0.06 -0.04 2.88 2.93 1siyA12 ASN 64 HB3 -0.03 0.01 0.04 -0.04 2.79 2.78 1siyA12 ASN 64 HD21 -0.03 0.02 -0.24 -0.04 7.03 6.74 1siyA12 ASN 64 HD22 0.03 0.01 -0.14 -0.04 7.74 7.60 1siyA12 ASN 65 H -0.04 0.18 -0.27 -0.55 8.53 7.86 1siyA12 ASN 65 HA 0.14 0.06 0.39 -0.75 4.76 4.59 1siyA12 ASN 65 HB2 -0.13 0.24 0.20 -0.04 2.88 3.15 1siyA12 ASN 65 HB3 -0.28 -0.06 -0.07 -0.04 2.79 2.34 1siyA12 ASN 65 HD21 -0.93 0.56 -0.02 -0.04 7.03 6.59 1siyA12 ASN 65 HD22 -0.55 -0.08 -0.08 -0.04 7.74 6.99 1siyA12 ALA 66 H 0.02 0.48 -0.11 -0.55 8.40 8.25 1siyA12 ALA 66 HA 0.07 0.03 0.51 -0.75 4.34 4.20 1siyA12 ALA 66 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1siyA12 GLU 67 H 0.04 0.49 -0.17 -0.55 8.60 8.42 1siyA12 GLU 67 HA 0.04 0.05 0.44 -0.75 4.29 4.07 1siyA12 GLU 67 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 1siyA12 GLU 67 HB3 0.04 0.08 0.10 -0.04 1.99 2.16 1siyA12 GLU 67 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1siyA12 GLU 67 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 1siyA12 ALA 68 H 0.10 0.13 -0.84 -0.55 8.40 7.24 1siyA12 ALA 68 HA 0.06 0.06 0.52 -0.75 4.34 4.23 1siyA12 ALA 68 HB3 0.21 0.07 0.09 -0.04 1.41 1.73 1siyA12 LEU 69 H 0.09 0.38 -0.30 -0.55 8.37 7.99 1siyA12 LEU 69 HA 0.00 -0.02 0.27 -0.75 4.35 3.84 1siyA12 LEU 69 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 1siyA12 LEU 69 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 1siyA12 LEU 69 HG 0.10 0.23 0.29 -0.04 1.64 2.22 1siyA12 LEU 69 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1siyA12 LEU 69 HD23 0.15 -0.06 -0.01 -0.04 0.89 0.93 1siyA12 PRO 70 HA 0.00 0.04 0.32 -0.51 4.44 4.30 1siyA12 PRO 70 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 1siyA12 PRO 70 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1siyA12 PRO 70 HG2 0.02 0.25 -0.02 -0.04 2.03 2.25 1siyA12 PRO 70 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1siyA12 PRO 70 HD2 0.04 0.08 -0.40 -0.04 3.68 3.36 1siyA12 PRO 70 HD3 0.04 0.14 0.10 -0.04 3.65 3.89 1siyA12 GLY 71 H 0.01 0.30 -0.69 -0.55 8.43 7.50 1siyA12 GLY 71 HA2 -0.01 0.08 0.61 -0.51 4.01 4.19 1siyA12 GLY 71 HA3 0.00 0.11 0.29 -0.51 4.01 3.90 1siyA12 LYS 72 H -0.02 0.66 0.13 -0.55 8.42 8.63 1siyA12 LYS 72 HA -0.05 0.04 0.36 -0.75 4.32 3.92 1siyA12 LYS 72 HB2 -0.10 0.03 0.09 -0.04 1.87 1.85 1siyA12 LYS 72 HB3 -0.13 -0.04 0.05 -0.04 1.79 1.64 1siyA12 LYS 72 HG2 -0.07 0.39 0.04 -0.04 1.46 1.79 1siyA12 LYS 72 HG3 -0.28 -0.10 -0.02 -0.04 1.46 1.02 1siyA12 LYS 72 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1siyA12 LYS 72 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1siyA12 LYS 72 HE2 -0.17 -0.07 0.04 -0.04 2.99 2.75 1siyA12 LYS 72 HE3 -0.10 0.03 0.08 -0.04 2.99 2.95 1siyA12 CYS 73 H -0.03 0.38 -0.30 -0.55 8.50 8.00 1siyA12 CYS 73 HA -0.03 0.14 0.62 -0.75 4.58 4.56 1siyA12 CYS 73 HB2 -0.02 0.01 -0.05 -0.04 2.97 2.88 1siyA12 CYS 73 HB3 -0.02 0.03 0.11 -0.04 2.97 3.05 1siyA12 GLY 74 H -0.02 0.26 -0.73 -0.55 8.43 7.39 1siyA12 GLY 74 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1siyA12 GLY 74 HA3 -0.02 -0.01 0.25 -0.51 4.01 3.73 1siyA12 VAL 75 H -0.01 0.47 0.05 -0.55 8.24 8.19 1siyA12 VAL 75 HA -0.02 0.23 0.98 -0.75 4.13 4.57 1siyA12 VAL 75 HB -0.02 -0.01 -0.15 -0.04 2.12 1.90 1siyA12 VAL 75 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.77 1siyA12 VAL 75 HG23 -0.01 -0.07 -0.10 -0.04 0.95 0.72 1siyA12 ASN 76 H -0.01 0.18 0.17 -0.55 8.53 8.32 1siyA12 ASN 76 HA -0.02 -0.09 0.33 -0.75 4.76 4.22 1siyA12 ASN 76 HB2 -0.02 -0.02 -0.17 -0.04 2.88 2.63 1siyA12 ASN 76 HB3 -0.03 0.16 0.03 -0.04 2.79 2.92 1siyA12 ASN 76 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.88 1siyA12 ASN 76 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 1siyA12 ILE 77 H -0.04 0.04 0.09 -0.55 8.25 7.79 1siyA12 ILE 77 HA -0.18 0.33 0.87 -0.75 4.18 4.45 1siyA12 ILE 77 HB -0.63 0.02 -0.05 -0.04 1.89 1.19 1siyA12 ILE 77 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.46 1siyA12 ILE 77 HG13 0.17 -0.00 -0.05 -0.04 1.21 1.28 1siyA12 ILE 77 HG23 -0.09 0.02 -0.14 -0.04 0.93 0.69 1siyA12 ILE 77 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1siyA12 PRO 78 HA -0.08 0.12 0.37 -0.51 4.44 4.34 1siyA12 PRO 78 HB2 -0.08 0.01 0.23 -0.04 2.28 2.40 1siyA12 PRO 78 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 1siyA12 PRO 78 HG2 -0.31 0.00 0.02 -0.04 2.03 1.70 1siyA12 PRO 78 HG3 -0.14 0.05 0.08 -0.04 2.03 1.98 1siyA12 PRO 78 HD2 -0.46 0.07 0.14 -0.04 3.68 3.39 1siyA12 PRO 78 HD3 -0.18 0.25 0.21 -0.04 3.65 3.88 1siyA12 TYR 79 H -0.08 0.53 -0.55 -0.55 8.29 7.65 1siyA12 TYR 79 HA 0.00 0.25 0.87 -0.75 4.56 4.93 1siyA12 TYR 79 HB2 0.01 0.04 -0.04 -0.04 3.06 3.03 1siyA12 TYR 79 HB3 0.00 -0.20 0.13 -0.04 2.98 2.87 1siyA12 TYR 79 HD2 0.00 0.07 -0.09 -0.04 7.15 7.09 1siyA12 TYR 79 HE2 0.00 0.05 -0.07 -0.04 6.85 6.79 1siyA12 LYS 80 H 0.14 0.13 0.12 -0.55 8.42 8.26 1siyA12 LYS 80 HA 0.06 0.27 0.63 -0.75 4.32 4.52 1siyA12 LYS 80 HB2 0.03 -0.09 -0.05 -0.04 1.87 1.72 1siyA12 LYS 80 HB3 0.03 0.05 0.05 -0.04 1.79 1.89 1siyA12 LYS 80 HG2 0.05 -0.04 0.04 -0.04 1.46 1.48 1siyA12 LYS 80 HG3 0.03 0.11 0.01 -0.04 1.46 1.57 1siyA12 LYS 80 HD2 0.06 0.05 -0.35 -0.04 1.69 1.41 1siyA12 LYS 80 HD3 0.06 0.07 -0.12 -0.04 1.68 1.65 1siyA12 LYS 80 HE2 0.03 0.02 -0.05 -0.04 2.99 2.94 1siyA12 LYS 80 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 1siyA12 ILE 81 H 0.11 -0.00 -0.14 -0.55 8.25 7.67 1siyA12 ILE 81 HA 0.06 0.01 0.20 -0.75 4.18 3.70 1siyA12 ILE 81 HB 0.04 0.23 0.07 -0.04 1.89 2.19 1siyA12 ILE 81 HG12 0.07 0.06 -0.58 -0.04 1.49 0.99 1siyA12 ILE 81 HG13 0.05 0.02 -0.11 -0.04 1.21 1.13 1siyA12 ILE 81 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1siyA12 ILE 81 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 1siyA12 SER 82 H 0.03 -0.12 -1.06 -0.55 8.46 6.76 1siyA12 SER 82 HA 0.01 0.25 0.75 -0.75 4.49 4.75 1siyA12 SER 82 HB2 0.01 -0.18 0.03 -0.04 3.95 3.76 1siyA12 SER 82 HB3 0.01 0.13 -0.06 -0.04 3.93 3.97 1siyA12 THR 83 H -0.00 0.18 0.08 -0.55 8.28 7.99 1siyA12 THR 83 HA -0.02 0.10 0.60 -0.75 4.39 4.32 1siyA12 THR 83 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1siyA12 THR 83 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1siyA12 SER 84 H -0.00 0.08 -0.08 -0.55 8.46 7.91 1siyA12 SER 84 HA -0.01 0.10 0.43 -0.75 4.49 4.26 1siyA12 SER 84 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 1siyA12 SER 84 HB3 -0.00 0.06 0.12 -0.04 3.93 4.06 1siyA12 THR 85 H -0.02 0.57 -0.38 -0.55 8.28 7.91 1siyA12 THR 85 HA 0.00 0.20 0.75 -0.75 4.39 4.59 1siyA12 THR 85 HB -0.06 -0.02 -0.02 -0.04 4.32 4.18 1siyA12 THR 85 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.02 1siyA12 ASN 86 H -0.03 0.10 0.09 -0.55 8.53 8.14 1siyA12 ASN 86 HA -0.03 -0.07 0.40 -0.75 4.76 4.31 1siyA12 ASN 86 HB2 -0.01 -0.00 -0.09 -0.04 2.88 2.73 1siyA12 ASN 86 HB3 -0.01 0.31 0.22 -0.04 2.79 3.27 1siyA12 ASN 86 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.08 1siyA12 ASN 86 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 1siyA12 CYS 87 H -0.05 0.12 0.07 -0.55 8.50 8.10 1siyA12 CYS 87 HA -0.04 0.34 0.66 -0.75 4.58 4.79 1siyA12 CYS 87 HB2 -0.10 -0.05 -0.04 -0.04 2.97 2.75 1siyA12 CYS 87 HB3 -0.13 0.09 0.14 -0.04 2.97 3.04 1siyA12 ASN 88 H -0.02 0.12 -0.20 -0.55 8.53 7.88 1siyA12 ASN 88 HA -0.02 0.09 0.44 -0.75 4.76 4.52 1siyA12 ASN 88 HB2 -0.01 0.04 0.01 -0.04 2.88 2.87 1siyA12 ASN 88 HB3 -0.01 0.04 0.10 -0.04 2.79 2.88 1siyA12 ASN 88 HD21 -0.01 0.05 0.01 -0.04 7.03 7.03 1siyA12 ASN 88 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1siyA12 SER 89 H -0.01 0.12 -0.66 -0.55 8.46 7.37 1siyA12 SER 89 HA 0.00 0.04 0.44 -0.75 4.49 4.22 1siyA12 SER 89 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1siyA12 SER 89 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1siyA12 ILE 90 H 0.01 -0.06 -0.03 -0.55 8.25 7.61 1siyA12 ILE 90 HA 0.03 0.26 0.82 -0.75 4.18 4.53 1siyA12 ILE 90 HB 0.07 0.06 0.01 -0.04 1.89 1.99 1siyA12 ILE 90 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 1siyA12 ILE 90 HG13 0.04 -0.04 -0.06 -0.04 1.21 1.11 1siyA12 ILE 90 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.73 1siyA12 ILE 90 HD13 0.04 0.02 -0.03 -0.04 0.88 0.86 1siyA12 ASN 91 H 0.02 -0.08 0.04 -0.55 8.53 7.96 1siyA12 ASN 91 HA 0.02 0.33 0.76 -0.75 4.76 5.12 1siyA12 ASN 91 HB2 0.04 0.09 -0.10 -0.04 2.88 2.87 1siyA12 ASN 91 HB3 0.02 -0.05 0.07 -0.04 2.79 2.79 1siyA12 ASN 91 HD21 0.02 0.09 0.09 -0.04 7.03 7.18 1siyA12 ASN 91 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75