============================================================================= 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 -10.160 6.974 -2.056 -99.200 -91.000 TYR 79 0.840 3.896 -6.167 -5.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1siyA1 MET 1 HA -0.00 -0.11 0.25 -0.75 4.52 3.90 1siyA1 MET 1 HB2 -0.01 0.04 0.04 -0.04 2.15 2.19 1siyA1 MET 1 HB3 -0.01 -0.03 -0.09 -0.04 2.03 1.87 1siyA1 MET 1 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 1siyA1 MET 1 HG3 -0.02 -0.03 -0.16 -0.04 2.56 2.31 1siyA1 MET 1 HE3 -0.02 0.05 -0.44 -0.04 2.10 1.65 1siyA1 THR 2 H -0.00 0.07 0.19 -0.55 8.28 8.00 1siyA1 THR 2 HA -0.01 0.30 0.50 -0.75 4.39 4.43 1siyA1 THR 2 HB -0.00 -0.02 0.19 -0.04 4.32 4.45 1siyA1 THR 2 HG23 -0.00 0.07 -0.08 -0.04 1.22 1.17 1siyA1 CYS 3 H -0.00 0.29 0.11 -0.55 8.50 8.35 1siyA1 CYS 3 HA -0.01 0.16 0.67 -0.75 4.58 4.64 1siyA1 CYS 3 HB2 -0.01 0.05 0.12 -0.04 2.97 3.09 1siyA1 CYS 3 HB3 -0.00 0.05 0.08 -0.04 2.97 3.05 1siyA1 GLY 4 H -0.00 -0.10 -0.72 -0.55 8.43 7.05 1siyA1 GLY 4 HA2 -0.00 0.25 0.86 -0.51 4.01 4.61 1siyA1 GLY 4 HA3 -0.00 0.12 0.24 -0.51 4.01 3.86 1siyA1 GLN 5 H -0.00 -0.02 -0.08 -0.55 8.47 7.83 1siyA1 GLN 5 HA 0.00 0.15 0.53 -0.75 4.36 4.29 1siyA1 GLN 5 HB2 -0.00 -0.11 0.19 -0.04 2.15 2.19 1siyA1 GLN 5 HB3 -0.00 0.14 0.21 -0.04 2.02 2.32 1siyA1 GLN 5 HG2 0.00 0.04 -0.13 -0.04 2.40 2.27 1siyA1 GLN 5 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1siyA1 GLN 5 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1siyA1 GLN 5 HE22 -0.00 0.11 0.06 -0.04 7.69 7.82 1siyA1 VAL 6 H -0.00 0.28 -0.10 -0.55 8.24 7.86 1siyA1 VAL 6 HA -0.00 0.16 0.41 -0.75 4.13 3.94 1siyA1 VAL 6 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 1siyA1 VAL 6 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 1siyA1 VAL 6 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 1siyA1 GLN 7 H 0.00 0.04 -0.77 -0.55 8.47 7.19 1siyA1 GLN 7 HA 0.01 0.02 0.45 -0.75 4.36 4.09 1siyA1 GLN 7 HB2 0.00 0.20 0.16 -0.04 2.15 2.48 1siyA1 GLN 7 HB3 0.00 -0.01 0.02 -0.04 2.02 2.00 1siyA1 GLN 7 HG2 0.00 0.24 0.15 -0.04 2.40 2.74 1siyA1 GLN 7 HG3 0.00 -0.00 0.11 -0.04 2.39 2.46 1siyA1 GLN 7 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1siyA1 GLN 7 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1siyA1 GLY 8 H 0.00 0.44 -0.29 -0.55 8.43 8.04 1siyA1 GLY 8 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1siyA1 GLY 8 HA3 0.00 0.08 0.28 -0.51 4.01 3.87 1siyA1 ASN 9 H 0.01 0.14 -0.99 -0.55 8.53 7.14 1siyA1 ASN 9 HA 0.01 0.02 0.57 -0.75 4.76 4.61 1siyA1 ASN 9 HB2 0.01 0.11 -0.04 -0.04 2.88 2.92 1siyA1 ASN 9 HB3 0.01 0.20 0.23 -0.04 2.79 3.19 1siyA1 ASN 9 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1siyA1 ASN 9 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1siyA1 LEU 10 H 0.01 0.67 0.18 -0.55 8.37 8.68 1siyA1 LEU 10 HA 0.03 0.05 0.20 -0.75 4.35 3.87 1siyA1 LEU 10 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 1siyA1 LEU 10 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 1siyA1 LEU 10 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1siyA1 LEU 10 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1siyA1 LEU 10 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1siyA1 ALA 11 H 0.01 0.73 0.06 -0.55 8.40 8.66 1siyA1 ALA 11 HA 0.02 0.04 0.38 -0.75 4.34 4.03 1siyA1 ALA 11 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1siyA1 GLN 12 H 0.02 0.26 -0.48 -0.55 8.47 7.73 1siyA1 GLN 12 HA 0.02 0.09 0.49 -0.75 4.36 4.21 1siyA1 GLN 12 HB2 0.01 0.21 0.01 -0.04 2.15 2.34 1siyA1 GLN 12 HB3 0.01 -0.19 -0.10 -0.04 2.02 1.70 1siyA1 GLN 12 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 1siyA1 GLN 12 HG3 0.01 0.13 -0.11 -0.04 2.39 2.38 1siyA1 GLN 12 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1siyA1 GLN 12 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1siyA1 CYS 13 H 0.04 0.33 -0.16 -0.55 8.50 8.16 1siyA1 CYS 13 HA 0.08 0.08 0.45 -0.75 4.58 4.44 1siyA1 CYS 13 HB2 0.07 0.07 0.07 -0.04 2.97 3.14 1siyA1 CYS 13 HB3 0.13 -0.04 0.05 -0.04 2.97 3.07 1siyA1 ILE 14 H 0.05 0.54 -0.27 -0.55 8.25 8.02 1siyA1 ILE 14 HA 0.04 -0.05 0.38 -0.75 4.18 3.79 1siyA1 ILE 14 HB 0.03 0.22 0.13 -0.04 1.89 2.22 1siyA1 ILE 14 HG12 0.01 -0.09 0.00 -0.04 1.49 1.38 1siyA1 ILE 14 HG13 0.02 0.21 -0.00 -0.04 1.21 1.40 1siyA1 ILE 14 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1siyA1 ILE 14 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 1siyA1 GLY 15 H 0.06 0.34 -0.53 -0.55 8.43 7.75 1siyA1 GLY 15 HA2 0.04 0.05 0.43 -0.51 4.01 4.03 1siyA1 GLY 15 HA3 0.06 0.06 0.37 -0.51 4.01 3.98 1siyA1 PHE 16 H 0.14 0.11 -1.01 -0.55 8.34 7.03 1siyA1 PHE 16 HA 0.00 0.10 0.34 -0.75 4.62 4.31 1siyA1 PHE 16 HB2 0.00 0.11 -0.04 -0.04 3.15 3.19 1siyA1 PHE 16 HB3 0.00 0.06 0.00 -0.04 3.06 3.08 1siyA1 PHE 16 HD2 0.00 -0.01 -0.21 -0.04 7.28 7.02 1siyA1 PHE 16 HE2 0.00 0.04 -0.13 -0.04 7.38 7.25 1siyA1 PHE 16 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.17 1siyA1 LEU 17 H 0.20 0.86 0.18 -0.55 8.37 9.06 1siyA1 LEU 17 HA -0.16 -0.01 0.33 -0.75 4.35 3.76 1siyA1 LEU 17 HB2 0.12 0.06 -0.20 -0.04 1.64 1.59 1siyA1 LEU 17 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 1siyA1 LEU 17 HG -0.01 -0.05 -0.17 -0.04 1.64 1.37 1siyA1 LEU 17 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1siyA1 LEU 17 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 1siyA1 GLN 18 H -0.03 0.56 -0.02 -0.55 8.47 8.44 1siyA1 GLN 18 HA -0.05 -0.05 0.71 -0.75 4.36 4.21 1siyA1 GLN 18 HB2 -0.01 -0.13 0.00 -0.04 2.15 1.97 1siyA1 GLN 18 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 1siyA1 GLN 18 HG2 -0.02 0.03 -0.29 -0.04 2.40 2.08 1siyA1 GLN 18 HG3 -0.02 0.03 -0.34 -0.04 2.39 2.02 1siyA1 GLN 18 HE21 -0.01 0.33 0.10 -0.04 6.97 7.35 1siyA1 GLN 18 HE22 -0.00 -0.11 0.02 -0.04 7.69 7.56 1siyA1 LYS 19 H -0.03 0.20 -0.10 -0.55 8.42 7.93 1siyA1 LYS 19 HA -0.06 0.18 0.84 -0.75 4.32 4.53 1siyA1 LYS 19 HB2 -0.01 0.00 -0.02 -0.04 1.87 1.80 1siyA1 LYS 19 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 1siyA1 LYS 19 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1siyA1 LYS 19 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 1siyA1 LYS 19 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 1siyA1 LYS 19 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1siyA1 LYS 19 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1siyA1 LYS 19 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1siyA1 GLY 20 H -0.12 0.17 -0.08 -0.55 8.43 7.86 1siyA1 GLY 20 HA2 -0.15 -0.02 0.36 -0.51 4.01 3.69 1siyA1 GLY 20 HA3 -0.20 -0.01 0.32 -0.51 4.01 3.61 1siyA1 GLY 21 H 0.11 0.64 0.52 -0.55 8.43 9.15 1siyA1 GLY 21 HA2 0.06 0.08 0.73 -0.51 4.01 4.36 1siyA1 GLY 21 HA3 0.07 0.04 0.42 -0.51 4.01 4.02 1siyA1 VAL 22 H 0.17 0.34 0.25 -0.55 8.24 8.45 1siyA1 VAL 22 HA 0.06 0.06 0.39 -0.75 4.13 3.89 1siyA1 VAL 22 HB 0.03 0.21 -0.11 -0.04 2.12 2.21 1siyA1 VAL 22 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.73 1siyA1 VAL 22 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.87 1siyA1 VAL 23 H -0.17 0.17 0.08 -0.55 8.24 7.77 1siyA1 VAL 23 HA -0.22 0.18 0.87 -0.75 4.13 4.20 1siyA1 VAL 23 HB -0.27 0.01 0.15 -0.04 2.12 1.97 1siyA1 VAL 23 HG13 -0.20 0.00 -0.15 -0.04 0.97 0.59 1siyA1 VAL 23 HG23 -1.07 -0.00 -0.07 -0.04 0.95 -0.23 1siyA1 PRO 24 HA -0.03 0.21 0.55 -0.51 4.44 4.65 1siyA1 PRO 24 HB2 -0.01 -0.13 0.08 -0.04 2.28 2.18 1siyA1 PRO 24 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 1siyA1 PRO 24 HG2 -0.02 -0.43 0.13 -0.04 2.03 1.68 1siyA1 PRO 24 HG3 0.00 0.19 0.12 -0.04 2.03 2.30 1siyA1 PRO 24 HD2 -0.06 0.03 0.29 -0.04 3.68 3.90 1siyA1 PRO 24 HD3 -0.01 0.51 0.21 -0.04 3.65 4.32 1siyA1 PRO 25 HA -0.03 0.14 0.42 -0.51 4.44 4.46 1siyA1 PRO 25 HB2 -0.01 0.04 0.11 -0.04 2.28 2.37 1siyA1 PRO 25 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1siyA1 PRO 25 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 1siyA1 PRO 25 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1siyA1 PRO 25 HD2 -0.02 0.08 0.22 -0.04 3.68 3.93 1siyA1 PRO 25 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 1siyA1 SER 26 H -0.02 -0.03 -0.99 -0.55 8.46 6.87 1siyA1 SER 26 HA -0.01 0.18 0.60 -0.75 4.49 4.52 1siyA1 SER 26 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 1siyA1 SER 26 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 1siyA1 CYS 27 H -0.01 0.11 -0.04 -0.55 8.50 8.01 1siyA1 CYS 27 HA 0.00 0.11 0.41 -0.75 4.58 4.35 1siyA1 CYS 27 HB2 0.01 0.04 -0.33 -0.04 2.97 2.64 1siyA1 CYS 27 HB3 -0.04 0.11 0.12 -0.04 2.97 3.12 1siyA1 CYS 28 H -0.04 0.40 -0.20 -0.55 8.50 8.11 1siyA1 CYS 28 HA -0.02 0.05 0.28 -0.75 4.58 4.14 1siyA1 CYS 28 HB2 -0.04 0.08 -0.04 -0.04 2.97 2.93 1siyA1 CYS 28 HB3 -0.03 -0.06 0.03 -0.04 2.97 2.87 1siyA1 THR 29 H -0.01 0.21 -0.51 -0.55 8.28 7.42 1siyA1 THR 29 HA -0.00 0.01 0.27 -0.75 4.39 3.91 1siyA1 THR 29 HB -0.00 0.10 0.24 -0.04 4.32 4.61 1siyA1 THR 29 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.05 1siyA1 GLY 30 H -0.00 0.69 -0.11 -0.55 8.43 8.46 1siyA1 GLY 30 HA2 0.01 -0.04 0.37 -0.51 4.01 3.83 1siyA1 GLY 30 HA3 0.01 0.36 0.38 -0.51 4.01 4.25 1siyA1 VAL 31 H 0.01 0.71 -0.05 -0.55 8.24 8.36 1siyA1 VAL 31 HA 0.02 -0.04 0.47 -0.75 4.13 3.83 1siyA1 VAL 31 HB 0.01 0.11 0.15 -0.04 2.12 2.35 1siyA1 VAL 31 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1siyA1 VAL 31 HG23 0.02 0.11 -0.05 -0.04 0.95 0.98 1siyA1 LYS 32 H 0.01 0.85 0.01 -0.55 8.42 8.73 1siyA1 LYS 32 HA 0.02 0.01 0.31 -0.75 4.32 3.90 1siyA1 LYS 32 HB2 0.00 0.03 0.00 -0.04 1.87 1.86 1siyA1 LYS 32 HB3 0.00 0.09 0.04 -0.04 1.79 1.89 1siyA1 LYS 32 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 1siyA1 LYS 32 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1siyA1 LYS 32 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1siyA1 LYS 32 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 1siyA1 LYS 32 HE2 -0.00 0.01 -0.14 -0.04 2.99 2.82 1siyA1 LYS 32 HE3 -0.00 0.00 -0.17 -0.04 2.99 2.78 1siyA1 ASN 33 H 0.01 0.44 -0.56 -0.55 8.53 7.87 1siyA1 ASN 33 HA 0.01 -0.06 0.48 -0.75 4.76 4.44 1siyA1 ASN 33 HB2 0.01 0.16 0.11 -0.04 2.88 3.12 1siyA1 ASN 33 HB3 0.01 0.14 0.17 -0.04 2.79 3.06 1siyA1 ASN 33 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 1siyA1 ASN 33 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 1siyA1 ILE 34 H 0.01 0.66 -0.00 -0.55 8.25 8.37 1siyA1 ILE 34 HA 0.01 0.01 0.32 -0.75 4.18 3.76 1siyA1 ILE 34 HB 0.01 0.15 0.18 -0.04 1.89 2.20 1siyA1 ILE 34 HG12 0.00 -0.11 -0.05 -0.04 1.49 1.29 1siyA1 ILE 34 HG13 -0.00 -0.06 -0.05 -0.04 1.21 1.06 1siyA1 ILE 34 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1siyA1 ILE 34 HD13 0.00 0.02 -0.22 -0.04 0.88 0.65 1siyA1 LEU 35 H 0.04 0.25 -0.65 -0.55 8.37 7.45 1siyA1 LEU 35 HA 0.12 0.12 0.58 -0.75 4.35 4.41 1siyA1 LEU 35 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 1siyA1 LEU 35 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.60 1siyA1 LEU 35 HG 0.06 0.22 -0.05 -0.04 1.64 1.84 1siyA1 LEU 35 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.82 1siyA1 LEU 35 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.90 1siyA1 ASN 36 H 0.03 0.68 0.12 -0.55 8.53 8.82 1siyA1 ASN 36 HA 0.03 0.15 0.85 -0.75 4.76 5.04 1siyA1 ASN 36 HB2 0.01 0.17 0.20 -0.04 2.88 3.23 1siyA1 ASN 36 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 1siyA1 ASN 36 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1siyA1 ASN 36 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 1siyA1 SER 37 H 0.02 0.34 0.30 -0.55 8.46 8.56 1siyA1 SER 37 HA 0.01 0.05 0.42 -0.75 4.49 4.22 1siyA1 SER 37 HB2 0.01 0.00 0.18 -0.04 3.95 4.11 1siyA1 SER 37 HB3 0.01 -0.05 0.15 -0.04 3.93 3.99 1siyA1 SER 38 H 0.02 0.09 -0.80 -0.55 8.46 7.23 1siyA1 SER 38 HA 0.01 -0.01 0.51 -0.75 4.49 4.25 1siyA1 SER 38 HB2 0.01 -0.05 -0.19 -0.04 3.95 3.69 1siyA1 SER 38 HB3 0.02 0.19 0.06 -0.04 3.93 4.15 1siyA1 ARG 39 H 0.02 0.26 -0.24 -0.55 8.46 7.94 1siyA1 ARG 39 HA 0.02 0.06 0.31 -0.75 4.34 3.97 1siyA1 ARG 39 HB2 0.01 0.05 -0.32 -0.04 1.90 1.60 1siyA1 ARG 39 HB3 0.01 0.17 0.15 -0.04 1.80 2.08 1siyA1 ARG 39 HG2 0.01 -0.08 -0.21 -0.04 1.67 1.35 1siyA1 ARG 39 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1siyA1 ARG 39 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1siyA1 ARG 39 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1siyA1 THR 40 H 0.01 0.59 -0.12 -0.55 8.28 8.21 1siyA1 THR 40 HA 0.01 0.16 0.39 -0.75 4.39 4.19 1siyA1 THR 40 HB 0.00 -0.08 0.16 -0.04 4.32 4.37 1siyA1 THR 40 HG23 0.00 0.09 0.08 -0.04 1.22 1.35 1siyA1 THR 41 H 0.01 0.18 0.19 -0.55 8.28 8.10 1siyA1 THR 41 HA 0.01 0.25 0.50 -0.75 4.39 4.39 1siyA1 THR 41 HB 0.00 -0.08 0.16 -0.04 4.32 4.37 1siyA1 THR 41 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1siyA1 ALA 42 H 0.00 0.13 -0.02 -0.55 8.40 7.97 1siyA1 ALA 42 HA -0.01 0.05 0.50 -0.75 4.34 4.13 1siyA1 ALA 42 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 1siyA1 ASP 43 H -0.00 0.02 -0.65 -0.55 8.40 7.22 1siyA1 ASP 43 HA -0.01 0.08 0.48 -0.75 4.63 4.43 1siyA1 ASP 43 HB2 0.00 -0.14 -0.05 -0.04 2.71 2.49 1siyA1 ASP 43 HB3 0.00 -0.02 0.06 -0.04 2.70 2.69 1siyA1 ARG 44 H -0.01 0.15 -0.78 -0.55 8.46 7.26 1siyA1 ARG 44 HA -0.04 0.26 0.91 -0.75 4.34 4.72 1siyA1 ARG 44 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 1siyA1 ARG 44 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.66 1siyA1 ARG 44 HG2 0.06 0.06 -0.07 -0.04 1.67 1.68 1siyA1 ARG 44 HG3 0.03 0.17 -0.32 -0.04 1.67 1.50 1siyA1 ARG 44 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.05 1siyA1 ARG 44 HD3 0.09 -0.06 -0.08 -0.04 3.22 3.13 1siyA1 ARG 45 H -0.02 0.65 0.24 -0.55 8.46 8.77 1siyA1 ARG 45 HA -0.06 0.24 0.52 -0.75 4.34 4.29 1siyA1 ARG 45 HB2 -0.02 -0.07 0.17 -0.04 1.90 1.95 1siyA1 ARG 45 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 1siyA1 ARG 45 HG2 -0.01 -0.02 0.12 -0.04 1.67 1.71 1siyA1 ARG 45 HG3 -0.01 0.15 0.16 -0.04 1.67 1.93 1siyA1 ARG 45 HD2 -0.00 -0.09 0.05 -0.04 3.22 3.14 1siyA1 ARG 45 HD3 -0.00 -0.03 0.15 -0.04 3.22 3.29 1siyA1 ALA 46 H -0.03 0.27 0.02 -0.55 8.40 8.11 1siyA1 ALA 46 HA -0.03 0.05 0.44 -0.75 4.34 4.05 1siyA1 ALA 46 HB3 -0.02 0.09 0.09 -0.04 1.41 1.53 1siyA1 VAL 47 H -0.04 0.17 -0.59 -0.55 8.24 7.24 1siyA1 VAL 47 HA -0.03 -0.00 0.26 -0.75 4.13 3.61 1siyA1 VAL 47 HB -0.03 0.08 -0.09 -0.04 2.12 2.05 1siyA1 VAL 47 HG13 -0.08 0.11 -0.08 -0.04 0.97 0.89 1siyA1 VAL 47 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 1siyA1 CYS 48 H -0.09 0.43 -0.40 -0.55 8.50 7.89 1siyA1 CYS 48 HA -0.10 0.06 0.46 -0.75 4.58 4.25 1siyA1 CYS 48 HB2 -0.25 0.13 0.08 -0.04 2.97 2.88 1siyA1 CYS 48 HB3 -0.12 0.15 0.14 -0.04 2.97 3.10 1siyA1 SER 49 H -0.05 0.36 -0.33 -0.55 8.46 7.89 1siyA1 SER 49 HA -0.03 0.01 0.40 -0.75 4.49 4.12 1siyA1 SER 49 HB2 -0.02 0.15 0.11 -0.04 3.95 4.14 1siyA1 SER 49 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 1siyA1 CYS 50 H -0.03 0.27 -0.83 -0.55 8.50 7.36 1siyA1 CYS 50 HA -0.01 0.15 0.91 -0.75 4.58 4.87 1siyA1 CYS 50 HB2 -0.01 0.00 -0.02 -0.04 2.97 2.90 1siyA1 CYS 50 HB3 -0.02 0.20 0.10 -0.04 2.97 3.21 1siyA1 LEU 51 H -0.03 0.42 0.04 -0.55 8.37 8.26 1siyA1 LEU 51 HA -0.01 -0.04 0.38 -0.75 4.35 3.93 1siyA1 LEU 51 HB2 -0.04 0.09 0.16 -0.04 1.64 1.82 1siyA1 LEU 51 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 1siyA1 LEU 51 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1siyA1 LEU 51 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1siyA1 LEU 51 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1siyA1 LYS 52 H -0.02 0.34 -0.43 -0.55 8.42 7.75 1siyA1 LYS 52 HA -0.01 0.06 0.34 -0.75 4.32 3.96 1siyA1 LYS 52 HB2 -0.01 0.00 -0.02 -0.04 1.87 1.81 1siyA1 LYS 52 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1siyA1 LYS 52 HG2 -0.02 0.26 0.09 -0.04 1.46 1.75 1siyA1 LYS 52 HG3 -0.02 0.27 0.08 -0.04 1.46 1.74 1siyA1 LYS 52 HD2 -0.02 -0.14 -0.02 -0.04 1.69 1.46 1siyA1 LYS 52 HD3 -0.02 0.02 0.06 -0.04 1.68 1.70 1siyA1 LYS 52 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1siyA1 LYS 52 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1siyA1 ALA 53 H -0.01 0.26 -0.22 -0.55 8.40 7.89 1siyA1 ALA 53 HA -0.00 0.15 0.62 -0.75 4.34 4.35 1siyA1 ALA 53 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1siyA1 ALA 54 H -0.01 0.49 -0.13 -0.55 8.40 8.21 1siyA1 ALA 54 HA 0.00 0.10 0.59 -0.75 4.34 4.27 1siyA1 ALA 54 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1siyA1 ALA 55 H -0.00 0.78 -0.07 -0.55 8.40 8.57 1siyA1 ALA 55 HA 0.01 0.07 0.65 -0.75 4.34 4.31 1siyA1 ALA 55 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1siyA1 GLY 56 H -0.00 -0.04 -1.06 -0.55 8.43 6.78 1siyA1 GLY 56 HA2 -0.00 0.14 0.86 -0.51 4.01 4.50 1siyA1 GLY 56 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 1siyA1 ALA 57 H -0.00 0.18 -0.41 -0.55 8.40 7.62 1siyA1 ALA 57 HA -0.00 0.10 0.53 -0.75 4.34 4.21 1siyA1 ALA 57 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1siyA1 VAL 58 H -0.00 0.06 -0.85 -0.55 8.24 6.89 1siyA1 VAL 58 HA -0.00 -0.01 0.26 -0.75 4.13 3.63 1siyA1 VAL 58 HB -0.01 -0.13 -0.05 -0.04 2.12 1.90 1siyA1 VAL 58 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1siyA1 VAL 58 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 1siyA1 ARG 59 H -0.00 0.24 0.21 -0.55 8.46 8.36 1siyA1 ARG 59 HA -0.01 0.13 0.94 -0.75 4.34 4.65 1siyA1 ARG 59 HB2 -0.00 -0.01 0.21 -0.04 1.90 2.06 1siyA1 ARG 59 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.78 1siyA1 ARG 59 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.54 1siyA1 ARG 59 HG3 -0.00 0.23 -0.26 -0.04 1.67 1.60 1siyA1 ARG 59 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 1siyA1 ARG 59 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1siyA1 GLY 60 H -0.01 0.19 0.07 -0.55 8.43 8.13 1siyA1 GLY 60 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1siyA1 GLY 60 HA3 -0.01 0.11 0.63 -0.51 4.01 4.23 1siyA1 ILE 61 H -0.02 -0.02 -0.21 -0.55 8.25 7.46 1siyA1 ILE 61 HA -0.03 0.13 0.38 -0.75 4.18 3.90 1siyA1 ILE 61 HB -0.01 -0.13 -0.15 -0.04 1.89 1.56 1siyA1 ILE 61 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.33 1siyA1 ILE 61 HG13 -0.04 -0.07 -0.06 -0.04 1.21 1.00 1siyA1 ILE 61 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 1siyA1 ILE 61 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.61 1siyA1 ASN 62 H -0.06 0.40 0.20 -0.55 8.53 8.52 1siyA1 ASN 62 HA -0.05 0.20 0.90 -0.75 4.76 5.05 1siyA1 ASN 62 HB2 -0.14 0.34 0.21 -0.04 2.88 3.25 1siyA1 ASN 62 HB3 -0.10 -0.26 0.08 -0.04 2.79 2.46 1siyA1 ASN 62 HD21 -0.10 -0.09 0.02 -0.04 7.03 6.81 1siyA1 ASN 62 HD22 -0.06 0.01 0.02 -0.04 7.74 7.66 1siyA1 PRO 63 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1siyA1 PRO 63 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1siyA1 PRO 63 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1siyA1 PRO 63 HG2 -0.01 0.07 0.08 -0.04 2.03 2.12 1siyA1 PRO 63 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1siyA1 PRO 63 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1siyA1 PRO 63 HD3 -0.03 0.32 0.12 -0.04 3.65 4.02 1siyA1 ASN 64 H -0.03 0.20 -0.15 -0.55 8.53 8.01 1siyA1 ASN 64 HA 0.00 0.09 0.43 -0.75 4.76 4.52 1siyA1 ASN 64 HB2 -0.01 0.04 0.06 -0.04 2.88 2.93 1siyA1 ASN 64 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 1siyA1 ASN 64 HD21 -0.02 -0.02 -0.24 -0.04 7.03 6.71 1siyA1 ASN 64 HD22 -0.10 0.07 -0.11 -0.04 7.74 7.56 1siyA1 ASN 65 H -0.06 0.32 -0.43 -0.55 8.53 7.82 1siyA1 ASN 65 HA 0.06 0.09 0.53 -0.75 4.76 4.68 1siyA1 ASN 65 HB2 -0.17 0.30 0.18 -0.04 2.88 3.16 1siyA1 ASN 65 HB3 -0.24 -0.08 -0.02 -0.04 2.79 2.41 1siyA1 ASN 65 HD21 -0.37 0.32 0.10 -0.04 7.03 7.03 1siyA1 ASN 65 HD22 -0.44 -0.09 -0.04 -0.04 7.74 7.13 1siyA1 ALA 66 H 0.01 0.30 -0.34 -0.55 8.40 7.82 1siyA1 ALA 66 HA 0.05 0.07 0.43 -0.75 4.34 4.13 1siyA1 ALA 66 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 1siyA1 GLU 67 H 0.04 0.28 -0.20 -0.55 8.60 8.17 1siyA1 GLU 67 HA 0.04 0.11 0.65 -0.75 4.29 4.34 1siyA1 GLU 67 HB2 0.03 -0.02 0.06 -0.04 2.09 2.11 1siyA1 GLU 67 HB3 0.03 0.09 0.05 -0.04 1.99 2.12 1siyA1 GLU 67 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 1siyA1 GLU 67 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1siyA1 ALA 68 H 0.08 0.13 -0.39 -0.55 8.40 7.67 1siyA1 ALA 68 HA 0.07 0.07 0.53 -0.75 4.34 4.25 1siyA1 ALA 68 HB3 0.20 0.03 0.08 -0.04 1.41 1.69 1siyA1 LEU 69 H 0.12 0.29 -0.42 -0.55 8.37 7.81 1siyA1 LEU 69 HA 0.08 -0.03 0.24 -0.75 4.35 3.89 1siyA1 LEU 69 HB2 0.12 0.09 0.14 -0.04 1.64 1.95 1siyA1 LEU 69 HB3 0.07 0.23 0.13 -0.04 1.64 2.03 1siyA1 LEU 69 HG 0.05 -0.07 -0.08 -0.04 1.64 1.50 1siyA1 LEU 69 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.90 1siyA1 LEU 69 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1siyA1 PRO 70 HA 0.02 0.04 0.40 -0.51 4.44 4.39 1siyA1 PRO 70 HB2 0.02 0.20 0.04 -0.04 2.28 2.50 1siyA1 PRO 70 HB3 0.04 0.00 0.10 -0.04 2.02 2.13 1siyA1 PRO 70 HG2 0.03 0.13 0.05 -0.04 2.03 2.20 1siyA1 PRO 70 HG3 0.04 -0.02 0.10 -0.04 2.03 2.11 1siyA1 PRO 70 HD2 0.05 0.03 -0.56 -0.04 3.68 3.16 1siyA1 PRO 70 HD3 0.05 0.17 0.10 -0.04 3.65 3.93 1siyA1 GLY 71 H 0.02 0.29 -0.44 -0.55 8.43 7.76 1siyA1 GLY 71 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 1siyA1 GLY 71 HA3 0.01 0.08 0.27 -0.51 4.01 3.87 1siyA1 LYS 72 H -0.02 0.59 -0.18 -0.55 8.42 8.26 1siyA1 LYS 72 HA -0.04 0.06 0.34 -0.75 4.32 3.92 1siyA1 LYS 72 HB2 -0.13 0.04 -0.00 -0.04 1.87 1.74 1siyA1 LYS 72 HB3 -0.14 -0.05 0.04 -0.04 1.79 1.60 1siyA1 LYS 72 HG2 -0.05 0.43 -0.02 -0.04 1.46 1.78 1siyA1 LYS 72 HG3 -0.29 -0.09 -0.06 -0.04 1.46 0.97 1siyA1 LYS 72 HD2 -0.02 -0.03 -0.16 -0.04 1.69 1.43 1siyA1 LYS 72 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 1siyA1 LYS 72 HE2 -0.08 0.03 0.03 -0.04 2.99 2.92 1siyA1 LYS 72 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1siyA1 CYS 73 H -0.03 0.23 -0.36 -0.55 8.50 7.79 1siyA1 CYS 73 HA -0.03 0.10 0.68 -0.75 4.58 4.58 1siyA1 CYS 73 HB2 -0.02 -0.06 0.08 -0.04 2.97 2.93 1siyA1 CYS 73 HB3 -0.01 0.05 -0.00 -0.04 2.97 2.97 1siyA1 GLY 74 H -0.01 0.24 -0.21 -0.55 8.43 7.90 1siyA1 GLY 74 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1siyA1 GLY 74 HA3 -0.01 0.15 0.78 -0.51 4.01 4.42 1siyA1 VAL 75 H -0.00 0.49 0.03 -0.55 8.24 8.21 1siyA1 VAL 75 HA -0.01 0.19 0.82 -0.75 4.13 4.38 1siyA1 VAL 75 HB 0.01 -0.01 -0.01 -0.04 2.12 2.07 1siyA1 VAL 75 HG13 0.01 0.01 -0.20 -0.04 0.97 0.74 1siyA1 VAL 75 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 1siyA1 ASN 76 H -0.02 0.20 -0.14 -0.55 8.53 8.03 1siyA1 ASN 76 HA -0.02 0.09 0.65 -0.75 4.76 4.73 1siyA1 ASN 76 HB2 -0.02 -0.03 0.03 -0.04 2.88 2.83 1siyA1 ASN 76 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.87 1siyA1 ASN 76 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1siyA1 ASN 76 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1siyA1 ILE 77 H -0.04 0.26 0.10 -0.55 8.25 8.03 1siyA1 ILE 77 HA -0.19 0.10 0.53 -0.75 4.18 3.87 1siyA1 ILE 77 HB -0.65 -0.04 0.02 -0.04 1.89 1.18 1siyA1 ILE 77 HG12 0.01 0.02 0.12 -0.04 1.49 1.61 1siyA1 ILE 77 HG13 -0.01 0.35 0.01 -0.04 1.21 1.52 1siyA1 ILE 77 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1siyA1 ILE 77 HD13 0.29 -0.06 -0.14 -0.04 0.88 0.94 1siyA1 PRO 78 HA -0.12 0.05 0.46 -0.51 4.44 4.33 1siyA1 PRO 78 HB2 -0.21 -0.04 0.12 -0.04 2.28 2.11 1siyA1 PRO 78 HB3 -0.10 0.01 0.10 -0.04 2.02 1.98 1siyA1 PRO 78 HG2 -0.22 0.04 0.12 -0.04 2.03 1.93 1siyA1 PRO 78 HG3 -0.15 0.05 0.10 -0.04 2.03 1.99 1siyA1 PRO 78 HD2 -0.84 0.06 0.22 -0.04 3.68 3.08 1siyA1 PRO 78 HD3 -0.28 0.16 0.24 -0.04 3.65 3.74 1siyA1 TYR 79 H -0.72 0.06 0.03 -0.55 8.29 7.11 1siyA1 TYR 79 HA 0.00 0.09 0.60 -0.75 4.56 4.50 1siyA1 TYR 79 HB2 0.00 0.01 0.06 -0.04 3.06 3.10 1siyA1 TYR 79 HB3 0.00 0.04 0.10 -0.04 2.98 3.08 1siyA1 TYR 79 HD2 0.00 0.02 -0.21 -0.04 7.15 6.92 1siyA1 TYR 79 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1siyA1 LYS 80 H 0.16 0.09 0.15 -0.55 8.42 8.26 1siyA1 LYS 80 HA 0.11 0.35 0.91 -0.75 4.32 4.94 1siyA1 LYS 80 HB2 0.06 -0.03 0.07 -0.04 1.87 1.93 1siyA1 LYS 80 HB3 0.05 -0.17 0.14 -0.04 1.79 1.77 1siyA1 LYS 80 HG2 0.04 0.14 -0.23 -0.04 1.46 1.36 1siyA1 LYS 80 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1siyA1 LYS 80 HD2 0.04 -0.13 0.07 -0.04 1.69 1.62 1siyA1 LYS 80 HD3 0.04 0.31 -0.05 -0.04 1.68 1.93 1siyA1 LYS 80 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1siyA1 LYS 80 HE3 0.00 0.11 -0.04 -0.04 2.99 3.03 1siyA1 ILE 81 H 0.06 0.20 0.10 -0.55 8.25 8.06 1siyA1 ILE 81 HA 0.04 0.17 0.48 -0.75 4.18 4.11 1siyA1 ILE 81 HB 0.04 -0.04 -0.01 -0.04 1.89 1.84 1siyA1 ILE 81 HG12 0.06 -0.07 0.09 -0.04 1.49 1.52 1siyA1 ILE 81 HG13 0.05 0.24 0.14 -0.04 1.21 1.60 1siyA1 ILE 81 HG23 0.03 -0.00 0.11 -0.04 0.93 1.03 1siyA1 ILE 81 HD13 0.07 0.00 -0.11 -0.04 0.88 0.80 1siyA1 SER 82 H 0.04 -0.04 -0.79 -0.55 8.46 7.12 1siyA1 SER 82 HA 0.02 0.09 0.44 -0.75 4.49 4.28 1siyA1 SER 82 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 1siyA1 SER 82 HB3 0.03 0.00 -0.07 -0.04 3.93 3.85 1siyA1 THR 83 H 0.01 0.17 0.14 -0.55 8.28 8.05 1siyA1 THR 83 HA -0.00 0.14 0.30 -0.75 4.39 4.07 1siyA1 THR 83 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1siyA1 THR 83 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 1siyA1 SER 84 H 0.01 0.01 -0.57 -0.55 8.46 7.36 1siyA1 SER 84 HA -0.00 0.18 0.78 -0.75 4.49 4.69 1siyA1 SER 84 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1siyA1 SER 84 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 1siyA1 THR 85 H 0.00 0.43 -0.27 -0.55 8.28 7.89 1siyA1 THR 85 HA 0.02 0.12 0.48 -0.75 4.39 4.27 1siyA1 THR 85 HB 0.04 -0.08 0.04 -0.04 4.32 4.27 1siyA1 THR 85 HG23 0.00 0.10 -0.15 -0.04 1.22 1.14 1siyA1 ASN 86 H 0.00 -0.03 -0.72 -0.55 8.53 7.23 1siyA1 ASN 86 HA -0.00 -0.06 0.31 -0.75 4.76 4.25 1siyA1 ASN 86 HB2 0.01 0.06 -0.11 -0.04 2.88 2.81 1siyA1 ASN 86 HB3 0.02 0.30 0.16 -0.04 2.79 3.22 1siyA1 ASN 86 HD21 0.00 0.07 0.01 -0.04 7.03 7.07 1siyA1 ASN 86 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.69 1siyA1 CYS 87 H -0.02 0.14 0.08 -0.55 8.50 8.16 1siyA1 CYS 87 HA -0.07 0.25 0.33 -0.75 4.58 4.34 1siyA1 CYS 87 HB2 -0.04 0.01 0.01 -0.04 2.97 2.91 1siyA1 CYS 87 HB3 -0.07 0.15 0.16 -0.04 2.97 3.17 1siyA1 ASN 88 H -0.01 0.01 -0.10 -0.55 8.53 7.88 1siyA1 ASN 88 HA -0.01 0.25 0.87 -0.75 4.76 5.11 1siyA1 ASN 88 HB2 -0.00 0.06 0.06 -0.04 2.88 2.95 1siyA1 ASN 88 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1siyA1 ASN 88 HD21 0.00 0.03 -0.04 -0.04 7.03 6.97 1siyA1 ASN 88 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1siyA1 SER 89 H 0.01 0.06 -0.11 -0.55 8.46 7.88 1siyA1 SER 89 HA 0.02 0.18 0.54 -0.75 4.49 4.47 1siyA1 SER 89 HB2 0.01 -0.04 0.03 -0.04 3.95 3.90 1siyA1 SER 89 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 1siyA1 ILE 90 H 0.03 0.04 -0.77 -0.55 8.25 6.99 1siyA1 ILE 90 HA 0.11 0.15 0.58 -0.75 4.18 4.26 1siyA1 ILE 90 HB 0.27 -0.00 0.00 -0.04 1.89 2.12 1siyA1 ILE 90 HG12 -0.01 0.08 -0.25 -0.04 1.49 1.26 1siyA1 ILE 90 HG13 0.03 -0.01 -0.32 -0.04 1.21 0.86 1siyA1 ILE 90 HG23 0.05 -0.00 -0.01 -0.04 0.93 0.93 1siyA1 ILE 90 HD13 -0.14 -0.04 -0.28 -0.04 0.88 0.38 1siyA1 ASN 91 H 0.03 0.15 -0.36 -0.55 8.53 7.80 1siyA1 ASN 91 HA 0.02 0.05 0.14 -0.75 4.76 4.21 1siyA1 ASN 91 HB2 0.04 0.32 0.08 -0.04 2.88 3.28 1siyA1 ASN 91 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 1siyA1 ASN 91 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1siyA1 ASN 91 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65