============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 3.357 -7.608 -9.514 -99.200 -91.000 PHE 22 1.000 2.163 -3.167 -2.524 -99.200 -91.000 HIS 27 0.900 -2.981 -8.270 -2.637 -99.200 -91.000 HIS 31 0.900 0.348 0.866 -1.552 -99.200 -91.000 HIS 35 0.900 0.884 6.161 -1.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA13 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2ytsA13 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 2ytsA13 SER 2 H -0.00 0.22 0.05 -0.55 8.46 8.19 2ytsA13 SER 2 HA -0.00 0.10 0.74 -0.75 4.49 4.57 2ytsA13 SER 2 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 2ytsA13 SER 2 HB3 -0.00 -0.07 -0.07 -0.04 3.93 3.75 2ytsA13 SER 3 H -0.00 0.14 0.09 -0.55 8.46 8.14 2ytsA13 SER 3 HA -0.00 0.11 0.38 -0.75 4.49 4.23 2ytsA13 SER 3 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 2ytsA13 SER 3 HB3 -0.00 0.04 0.08 -0.04 3.93 4.01 2ytsA13 GLY 4 H -0.00 0.00 -0.06 -0.55 8.43 7.83 2ytsA13 GLY 4 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2ytsA13 GLY 4 HA3 -0.00 0.11 0.28 -0.51 4.01 3.89 2ytsA13 SER 5 H -0.00 0.01 -0.01 -0.55 8.46 7.91 2ytsA13 SER 5 HA -0.01 0.20 0.65 -0.75 4.49 4.58 2ytsA13 SER 5 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2ytsA13 SER 5 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 2ytsA13 SER 6 H -0.01 0.22 0.08 -0.55 8.46 8.21 2ytsA13 SER 6 HA -0.01 0.13 0.87 -0.75 4.49 4.73 2ytsA13 SER 6 HB2 -0.01 0.00 0.02 -0.04 3.95 3.93 2ytsA13 SER 6 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.78 2ytsA13 GLY 7 H -0.01 0.18 0.05 -0.55 8.43 8.11 2ytsA13 GLY 7 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 2ytsA13 GLY 7 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 2ytsA13 THR 8 H -0.02 0.16 -0.06 -0.55 8.28 7.82 2ytsA13 THR 8 HA -0.02 0.16 0.73 -0.75 4.39 4.51 2ytsA13 THR 8 HB -0.02 -0.05 0.00 -0.04 4.32 4.21 2ytsA13 THR 8 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.89 2ytsA13 GLY 9 H -0.02 0.16 -0.01 -0.55 8.43 8.01 2ytsA13 GLY 9 HA2 -0.04 0.00 0.32 -0.51 4.01 3.78 2ytsA13 GLY 9 HA3 -0.03 0.15 0.44 -0.51 4.01 4.06 2ytsA13 GLU 10 H -0.03 0.12 0.04 -0.55 8.60 8.19 2ytsA13 GLU 10 HA -0.03 0.29 0.86 -0.75 4.29 4.66 2ytsA13 GLU 10 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 2ytsA13 GLU 10 HB3 -0.02 0.02 0.24 -0.04 1.99 2.19 2ytsA13 GLU 10 HG2 -0.02 0.10 0.00 -0.04 2.34 2.39 2ytsA13 GLU 10 HG3 -0.02 -0.05 -0.06 -0.04 2.34 2.17 2ytsA13 LYS 11 H -0.03 0.18 -0.40 -0.55 8.42 7.61 2ytsA13 LYS 11 HA -0.05 0.22 0.92 -0.75 4.32 4.65 2ytsA13 LYS 11 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 2ytsA13 LYS 11 HB3 -0.01 0.13 0.11 -0.04 1.79 1.99 2ytsA13 LYS 11 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.27 2ytsA13 LYS 11 HG3 -0.02 0.08 -0.10 -0.04 1.46 1.37 2ytsA13 LYS 11 HD2 -0.04 -0.27 -0.27 -0.04 1.69 1.07 2ytsA13 LYS 11 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.50 2ytsA13 LYS 11 HE2 -0.02 0.08 -0.13 -0.04 2.99 2.87 2ytsA13 LYS 11 HE3 -0.03 -0.07 -0.10 -0.04 2.99 2.75 2ytsA13 PRO 12 HA -0.14 0.12 0.41 -0.51 4.44 4.32 2ytsA13 PRO 12 HB2 -0.70 0.00 -0.02 -0.04 2.28 1.51 2ytsA13 PRO 12 HB3 -0.27 0.05 0.09 -0.04 2.02 1.85 2ytsA13 PRO 12 HG2 -0.72 -0.08 0.14 -0.04 2.03 1.32 2ytsA13 PRO 12 HG3 -0.32 0.06 0.11 -0.04 2.03 1.83 2ytsA13 PRO 12 HD2 -0.09 0.17 0.30 -0.04 3.68 4.01 2ytsA13 PRO 12 HD3 -0.12 0.18 0.23 -0.04 3.65 3.90 2ytsA13 TYR 13 H -0.24 0.16 -0.01 -0.55 8.29 7.65 2ytsA13 TYR 13 HA 0.07 0.14 0.66 -0.75 4.56 4.68 2ytsA13 TYR 13 HB2 0.18 -0.06 -0.04 -0.04 3.06 3.10 2ytsA13 TYR 13 HB3 0.12 -0.02 -0.06 -0.04 2.98 2.98 2ytsA13 TYR 13 HD2 0.05 0.04 -0.31 -0.04 7.15 6.88 2ytsA13 TYR 13 HE2 0.00 0.10 -0.14 -0.04 6.85 6.78 2ytsA13 ILE 14 H 0.20 0.25 0.16 -0.55 8.25 8.31 2ytsA13 ILE 14 HA 0.14 0.27 0.91 -0.75 4.18 4.75 2ytsA13 ILE 14 HB 0.06 -0.00 -0.01 -0.04 1.89 1.89 2ytsA13 ILE 14 HG12 -0.01 -0.06 -0.13 -0.04 1.49 1.25 2ytsA13 ILE 14 HG13 0.04 -0.09 -1.03 -0.04 1.21 0.08 2ytsA13 ILE 14 HG23 0.03 0.09 -0.13 -0.04 0.93 0.88 2ytsA13 ILE 14 HD13 -0.00 0.05 -0.10 -0.04 0.88 0.78 2ytsA13 CYS 15 H 0.19 0.48 0.23 -0.55 8.50 8.85 2ytsA13 CYS 15 HA 0.21 0.11 0.52 -0.75 4.58 4.67 2ytsA13 CYS 15 HB2 0.45 0.11 0.12 -0.04 2.97 3.60 2ytsA13 CYS 15 HB3 0.26 -0.37 0.16 -0.04 2.97 2.98 2ytsA13 ASN 16 H 0.12 0.01 0.22 -0.55 8.53 8.33 2ytsA13 ASN 16 HA 0.04 0.30 0.84 -0.75 4.76 5.19 2ytsA13 ASN 16 HB2 0.04 -0.06 0.10 -0.04 2.88 2.92 2ytsA13 ASN 16 HB3 0.02 0.07 0.02 -0.04 2.79 2.85 2ytsA13 ASN 16 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 2ytsA13 ASN 16 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 2ytsA13 GLU 17 H 0.02 -0.14 0.14 -0.55 8.60 8.08 2ytsA13 GLU 17 HA -0.11 0.18 0.48 -0.75 4.29 4.09 2ytsA13 GLU 17 HB2 -0.41 -0.16 0.20 -0.04 2.09 1.68 2ytsA13 GLU 17 HB3 -0.84 0.10 -0.00 -0.04 1.99 1.20 2ytsA13 GLU 17 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.26 2ytsA13 GLU 17 HG3 -0.09 0.02 0.08 -0.04 2.34 2.31 2ytsA13 CYS 18 H -0.04 -0.13 -0.02 -0.55 8.50 7.76 2ytsA13 CYS 18 HA -0.02 0.26 0.71 -0.75 4.58 4.78 2ytsA13 CYS 18 HB2 0.13 0.08 -0.07 -0.04 2.97 3.08 2ytsA13 CYS 18 HB3 0.18 0.03 -0.02 -0.04 2.97 3.13 2ytsA13 GLY 19 H 0.13 -0.24 -0.14 -0.55 8.43 7.62 2ytsA13 GLY 19 HA2 0.05 0.30 0.16 -0.51 4.01 4.00 2ytsA13 GLY 19 HA3 0.02 0.26 0.74 -0.51 4.01 4.52 2ytsA13 LYS 20 H 0.07 -0.15 0.15 -0.55 8.42 7.93 2ytsA13 LYS 20 HA -0.15 0.29 0.87 -0.75 4.32 4.58 2ytsA13 LYS 20 HB2 -0.03 -0.03 -0.03 -0.04 1.87 1.74 2ytsA13 LYS 20 HB3 -0.50 -0.05 -0.03 -0.04 1.79 1.17 2ytsA13 LYS 20 HG2 -0.68 0.15 0.08 -0.04 1.46 0.98 2ytsA13 LYS 20 HG3 -0.23 0.04 0.13 -0.04 1.46 1.36 2ytsA13 LYS 20 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 2ytsA13 LYS 20 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2ytsA13 LYS 20 HE2 -0.12 0.01 0.03 -0.04 2.99 2.88 2ytsA13 LYS 20 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2ytsA13 SER 21 H -0.45 0.17 0.19 -0.55 8.46 7.82 2ytsA13 SER 21 HA -0.23 0.36 1.06 -0.75 4.49 4.92 2ytsA13 SER 21 HB2 -0.11 0.01 0.05 -0.04 3.95 3.87 2ytsA13 SER 21 HB3 -0.13 0.05 -0.03 -0.04 3.93 3.78 2ytsA13 PHE 22 H 0.06 0.55 0.26 -0.55 8.34 8.67 2ytsA13 PHE 22 HA 0.05 0.16 0.71 -0.75 4.62 4.79 2ytsA13 PHE 22 HB2 0.11 0.03 -0.10 -0.04 3.15 3.15 2ytsA13 PHE 22 HB3 0.09 -0.17 0.11 -0.04 3.06 3.05 2ytsA13 PHE 22 HD2 0.03 0.01 -0.21 -0.04 7.28 7.06 2ytsA13 PHE 22 HE2 -0.20 -0.03 -0.13 -0.04 7.38 6.98 2ytsA13 PHE 22 HZ -1.72 -0.03 -0.10 -0.04 7.32 5.44 2ytsA13 ILE 23 H 0.23 0.08 0.20 -0.55 8.25 8.21 2ytsA13 ILE 23 HA 0.16 0.25 0.95 -0.75 4.18 4.79 2ytsA13 ILE 23 HB 0.04 0.04 0.12 -0.04 1.89 2.06 2ytsA13 ILE 23 HG12 0.09 -0.02 0.08 -0.04 1.49 1.60 2ytsA13 ILE 23 HG13 -0.05 -0.03 -0.09 -0.04 1.21 0.99 2ytsA13 ILE 23 HG23 0.05 0.02 -0.13 -0.04 0.93 0.82 2ytsA13 ILE 23 HD13 0.03 0.02 -0.01 -0.04 0.88 0.87 2ytsA13 GLN 24 H 0.05 -0.01 0.14 -0.55 8.47 8.10 2ytsA13 GLN 24 HA -0.08 0.29 1.00 -0.75 4.36 4.82 2ytsA13 GLN 24 HB2 -1.04 -0.02 0.13 -0.04 2.15 1.18 2ytsA13 GLN 24 HB3 -0.37 -0.11 0.06 -0.04 2.02 1.56 2ytsA13 GLN 24 HG2 -0.27 0.01 -0.24 -0.04 2.40 1.85 2ytsA13 GLN 24 HG3 -0.59 0.06 -0.00 -0.04 2.39 1.82 2ytsA13 GLN 24 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.85 2ytsA13 GLN 24 HE22 -0.04 0.04 0.03 -0.04 7.69 7.67 2ytsA13 LYS 25 H -0.29 0.27 0.16 -0.55 8.42 8.00 2ytsA13 LYS 25 HA -1.01 0.12 0.42 -0.75 4.32 3.10 2ytsA13 LYS 25 HB2 -0.45 0.09 0.11 -0.04 1.87 1.58 2ytsA13 LYS 25 HB3 -0.21 -0.01 0.14 -0.04 1.79 1.66 2ytsA13 LYS 25 HG2 -0.17 -0.00 -0.19 -0.04 1.46 1.05 2ytsA13 LYS 25 HG3 -0.29 0.00 0.04 -0.04 1.46 1.17 2ytsA13 LYS 25 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 2ytsA13 LYS 25 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.61 2ytsA13 LYS 25 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 2ytsA13 LYS 25 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2ytsA13 SER 26 H -0.16 0.12 -0.05 -0.55 8.46 7.82 2ytsA13 SER 26 HA -0.08 0.13 0.38 -0.75 4.49 4.16 2ytsA13 SER 26 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 2ytsA13 SER 26 HB3 -0.00 0.10 -0.00 -0.04 3.93 3.98 2ytsA13 HIS 27 H -0.00 -0.01 -0.42 -0.55 8.41 7.44 2ytsA13 HIS 27 HA -0.13 0.12 0.32 -0.75 4.63 4.19 2ytsA13 HIS 27 HB2 -0.10 0.06 0.13 -0.04 3.26 3.32 2ytsA13 HIS 27 HB3 -0.11 0.06 -0.00 -0.04 3.20 3.10 2ytsA13 HIS 27 HD2 -0.05 -0.07 -0.08 -0.04 6.97 6.72 2ytsA13 HIS 27 HE1 0.03 0.06 0.01 -0.04 7.75 7.80 2ytsA13 LEU 28 H -0.27 0.32 -0.35 -0.55 8.37 7.52 2ytsA13 LEU 28 HA -1.00 0.08 0.49 -0.75 4.35 3.16 2ytsA13 LEU 28 HB2 -0.26 0.00 -0.06 -0.04 1.64 1.28 2ytsA13 LEU 28 HB3 -0.25 0.12 0.16 -0.04 1.64 1.62 2ytsA13 LEU 28 HG -0.05 0.02 -0.41 -0.04 1.64 1.16 2ytsA13 LEU 28 HD13 0.16 -0.02 -0.25 -0.04 0.93 0.78 2ytsA13 LEU 28 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2ytsA13 ASN 29 H -0.17 0.56 0.10 -0.55 8.53 8.48 2ytsA13 ASN 29 HA -0.05 0.02 0.34 -0.75 4.76 4.31 2ytsA13 ASN 29 HB2 -0.09 0.02 0.12 -0.04 2.88 2.89 2ytsA13 ASN 29 HB3 -0.08 0.02 0.05 -0.04 2.79 2.74 2ytsA13 ASN 29 HD21 -0.04 -0.01 -0.08 -0.04 7.03 6.85 2ytsA13 ASN 29 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 2ytsA13 ARG 30 H -0.11 0.31 -0.77 -0.55 8.46 7.34 2ytsA13 ARG 30 HA -0.06 0.10 0.62 -0.75 4.34 4.25 2ytsA13 ARG 30 HB2 -0.06 -0.06 0.03 -0.04 1.90 1.77 2ytsA13 ARG 30 HB3 -0.08 0.16 0.07 -0.04 1.80 1.91 2ytsA13 ARG 30 HG2 -0.08 0.01 -0.22 -0.04 1.67 1.35 2ytsA13 ARG 30 HG3 -0.06 -0.02 0.07 -0.04 1.67 1.62 2ytsA13 ARG 30 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2ytsA13 ARG 30 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.07 2ytsA13 HIS 31 H -0.11 0.30 -0.16 -0.55 8.41 7.90 2ytsA13 HIS 31 HA -0.13 0.08 0.65 -0.75 4.63 4.48 2ytsA13 HIS 31 HB2 -0.24 0.02 0.16 -0.04 3.26 3.16 2ytsA13 HIS 31 HB3 -0.54 0.02 0.37 -0.04 3.20 3.01 2ytsA13 HIS 31 HD2 0.12 -0.03 -0.15 -0.04 6.97 6.86 2ytsA13 HIS 31 HE1 0.19 0.04 -0.05 -0.04 7.75 7.89 2ytsA13 ARG 32 H 0.02 0.76 0.08 -0.55 8.46 8.77 2ytsA13 ARG 32 HA 0.11 -0.08 0.33 -0.75 4.34 3.94 2ytsA13 ARG 32 HB2 0.02 0.17 -0.01 -0.04 1.90 2.04 2ytsA13 ARG 32 HB3 0.08 -0.02 0.07 -0.04 1.80 1.90 2ytsA13 ARG 32 HG2 0.22 -0.16 0.06 -0.04 1.67 1.75 2ytsA13 ARG 32 HG3 0.08 0.11 -0.14 -0.04 1.67 1.68 2ytsA13 ARG 32 HD2 0.08 0.00 -0.06 -0.04 3.22 3.20 2ytsA13 ARG 32 HD3 0.05 0.08 -0.02 -0.04 3.22 3.28 2ytsA13 ARG 33 H -0.12 0.13 -1.24 -0.55 8.46 6.68 2ytsA13 ARG 33 HA -0.05 0.02 0.47 -0.75 4.34 4.03 2ytsA13 ARG 33 HB2 -0.10 0.10 0.03 -0.04 1.90 1.88 2ytsA13 ARG 33 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 2ytsA13 ARG 33 HG2 -0.07 0.01 -0.15 -0.04 1.67 1.42 2ytsA13 ARG 33 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 2ytsA13 ARG 33 HD2 -0.03 -0.12 -0.17 -0.04 3.22 2.85 2ytsA13 ARG 33 HD3 -0.03 0.32 0.06 -0.04 3.22 3.52 2ytsA13 ILE 34 H -0.30 0.43 0.04 -0.55 8.25 7.88 2ytsA13 ILE 34 HA -0.18 0.01 0.31 -0.75 4.18 3.56 2ytsA13 ILE 34 HB -0.28 -0.03 0.08 -0.04 1.89 1.63 2ytsA13 ILE 34 HG12 -1.30 0.13 -0.03 -0.04 1.49 0.25 2ytsA13 ILE 34 HG13 -1.23 0.04 -0.38 -0.04 1.21 -0.41 2ytsA13 ILE 34 HG23 -0.32 -0.02 0.19 -0.04 0.93 0.74 2ytsA13 ILE 34 HD13 -0.53 -0.04 -0.05 -0.04 0.88 0.22 2ytsA13 HIS 35 H -0.39 0.06 -0.93 -0.55 8.41 6.61 2ytsA13 HIS 35 HA -0.04 0.11 0.64 -0.75 4.63 4.59 2ytsA13 HIS 35 HB2 -0.04 0.04 0.14 -0.04 3.26 3.37 2ytsA13 HIS 35 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.19 2ytsA13 HIS 35 HD2 -0.02 0.09 -0.10 -0.04 6.97 6.90 2ytsA13 HIS 35 HE1 0.19 -0.16 -0.02 -0.04 7.75 7.72 2ytsA13 THR 36 H 0.03 0.17 0.15 -0.55 8.28 8.08 2ytsA13 THR 36 HA 0.02 -0.06 0.33 -0.75 4.39 3.92 2ytsA13 THR 36 HB -0.02 0.05 0.09 -0.04 4.32 4.39 2ytsA13 THR 36 HG23 -0.01 0.05 -0.25 -0.04 1.22 0.96 2ytsA13 GLY 37 H 0.06 -0.06 -0.56 -0.55 8.43 7.33 2ytsA13 GLY 37 HA2 0.02 0.17 0.85 -0.51 4.01 4.53 2ytsA13 GLY 37 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 2ytsA13 GLU 38 H 0.01 0.37 0.18 -0.55 8.60 8.61 2ytsA13 GLU 38 HA 0.01 0.05 0.50 -0.75 4.29 4.09 2ytsA13 GLU 38 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.98 2ytsA13 GLU 38 HB3 0.01 0.10 -0.21 -0.04 1.99 1.84 2ytsA13 GLU 38 HG2 0.01 -0.01 -0.31 -0.04 2.34 1.99 2ytsA13 GLU 38 HG3 0.00 0.04 -0.09 -0.04 2.34 2.26 2ytsA13 LYS 39 H 0.00 0.14 0.02 -0.55 8.42 8.03 2ytsA13 LYS 39 HA 0.00 0.26 0.93 -0.75 4.32 4.76 2ytsA13 LYS 39 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 2ytsA13 LYS 39 HB3 0.00 -0.02 0.22 -0.04 1.79 1.95 2ytsA13 LYS 39 HG2 0.00 0.02 -0.12 -0.04 1.46 1.33 2ytsA13 LYS 39 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 2ytsA13 LYS 39 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2ytsA13 LYS 39 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2ytsA13 LYS 39 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2ytsA13 LYS 39 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2ytsA13 PRO 40 HA 0.00 0.12 0.42 -0.51 4.44 4.47 2ytsA13 PRO 40 HB2 0.00 0.02 0.13 -0.04 2.28 2.40 2ytsA13 PRO 40 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2ytsA13 PRO 40 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2ytsA13 PRO 40 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2ytsA13 PRO 40 HD2 0.00 0.16 0.12 -0.04 3.68 3.92 2ytsA13 PRO 40 HD3 0.00 0.05 -0.40 -0.04 3.65 3.27 2ytsA13 SER 41 H 0.00 0.38 0.37 -0.55 8.46 8.66 2ytsA13 SER 41 HA 0.00 0.12 0.80 -0.75 4.49 4.66 2ytsA13 SER 41 HB2 0.00 0.00 -0.30 -0.04 3.95 3.61 2ytsA13 SER 41 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2ytsA13 GLY 42 H 0.00 0.12 0.12 -0.55 8.43 8.12 2ytsA13 GLY 42 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2ytsA13 GLY 42 HA3 0.00 0.15 0.72 -0.51 4.01 4.37 2ytsA13 PRO 43 HA 0.00 0.09 0.39 -0.51 4.44 4.41 2ytsA13 PRO 43 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2ytsA13 PRO 43 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2ytsA13 PRO 43 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2ytsA13 PRO 43 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2ytsA13 PRO 43 HD2 0.00 0.17 0.28 -0.04 3.68 4.09 2ytsA13 PRO 43 HD3 0.00 0.11 0.19 -0.04 3.65 3.90 2ytsA13 SER 44 H 0.00 0.16 -0.42 -0.55 8.46 7.65 2ytsA13 SER 44 HA 0.00 0.04 0.61 -0.75 4.49 4.39 2ytsA13 SER 44 HB2 0.00 0.12 0.16 -0.04 3.95 4.18 2ytsA13 SER 44 HB3 0.00 -0.03 0.03 -0.04 3.93 3.88 2ytsA13 SER 45 H 0.00 0.27 0.15 -0.55 8.46 8.33 2ytsA13 SER 45 HA 0.00 0.19 0.68 -0.75 4.49 4.61 2ytsA13 SER 45 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2ytsA13 SER 45 HB3 0.00 0.04 -0.07 -0.04 3.93 3.86 2ytsA13 GLY 46 H 0.00 -0.03 -0.12 -0.55 8.43 7.74 2ytsA13 GLY 46 HA2 0.00 0.03 0.13 -0.51 4.01 3.67 2ytsA13 GLY 46 HA3 0.00 0.16 0.21 -0.51 4.01 3.87