============================================================================= 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 3.254 -6.972 -9.853 -99.200 -91.000 PHE 22 1.000 2.135 -3.039 -2.703 -99.200 -91.000 HIS 27 0.900 -3.068 -8.077 -2.460 -99.200 -91.000 HIS 31 0.900 0.419 1.161 -1.600 -99.200 -91.000 HIS 35 0.900 1.440 6.487 -2.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA3 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.65 2ytsA3 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2ytsA3 SER 2 H -0.00 0.22 0.16 -0.55 8.46 8.28 2ytsA3 SER 2 HA -0.00 0.09 0.53 -0.75 4.49 4.36 2ytsA3 SER 2 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2ytsA3 SER 2 HB3 -0.00 0.17 -0.12 -0.04 3.93 3.93 2ytsA3 SER 3 H -0.00 0.27 0.21 -0.55 8.46 8.39 2ytsA3 SER 3 HA -0.00 0.16 0.61 -0.75 4.49 4.50 2ytsA3 SER 3 HB2 -0.00 0.04 -0.30 -0.04 3.95 3.65 2ytsA3 SER 3 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.81 2ytsA3 GLY 4 H -0.00 0.12 0.07 -0.55 8.43 8.07 2ytsA3 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 2ytsA3 GLY 4 HA3 -0.00 0.23 0.73 -0.51 4.01 4.47 2ytsA3 SER 5 H -0.00 0.11 0.12 -0.55 8.46 8.14 2ytsA3 SER 5 HA -0.00 0.03 0.46 -0.75 4.49 4.22 2ytsA3 SER 5 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.05 2ytsA3 SER 5 HB3 -0.00 0.01 0.17 -0.04 3.93 4.06 2ytsA3 SER 6 H -0.01 0.25 0.30 -0.55 8.46 8.45 2ytsA3 SER 6 HA -0.01 0.02 0.48 -0.75 4.49 4.23 2ytsA3 SER 6 HB2 -0.01 -0.07 -0.00 -0.04 3.95 3.83 2ytsA3 SER 6 HB3 -0.00 0.14 -0.19 -0.04 3.93 3.83 2ytsA3 GLY 7 H -0.01 0.12 0.01 -0.55 8.43 8.01 2ytsA3 GLY 7 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.84 2ytsA3 GLY 7 HA3 -0.01 0.18 0.70 -0.51 4.01 4.37 2ytsA3 THR 8 H -0.01 0.23 0.10 -0.55 8.28 8.05 2ytsA3 THR 8 HA -0.01 0.17 0.91 -0.75 4.39 4.70 2ytsA3 THR 8 HB -0.01 0.02 -0.08 -0.04 4.32 4.20 2ytsA3 THR 8 HG23 -0.01 0.00 0.10 -0.04 1.22 1.28 2ytsA3 GLY 9 H -0.02 0.22 -0.05 -0.55 8.43 8.04 2ytsA3 GLY 9 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 2ytsA3 GLY 9 HA3 -0.02 0.15 0.65 -0.51 4.01 4.28 2ytsA3 GLU 10 H -0.02 0.14 -0.07 -0.55 8.60 8.10 2ytsA3 GLU 10 HA -0.02 0.06 0.25 -0.75 4.29 3.83 2ytsA3 GLU 10 HB2 -0.02 -0.07 -0.08 -0.04 2.09 1.88 2ytsA3 GLU 10 HB3 -0.02 0.08 0.03 -0.04 1.99 2.05 2ytsA3 GLU 10 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 2ytsA3 GLU 10 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2ytsA3 LYS 11 H -0.02 -0.07 -0.51 -0.55 8.42 7.26 2ytsA3 LYS 11 HA -0.03 0.17 0.58 -0.75 4.32 4.29 2ytsA3 LYS 11 HB2 -0.02 -0.05 -0.04 -0.04 1.87 1.72 2ytsA3 LYS 11 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 2ytsA3 LYS 11 HG2 -0.02 0.13 -0.12 -0.04 1.46 1.41 2ytsA3 LYS 11 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.26 2ytsA3 LYS 11 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.49 2ytsA3 LYS 11 HD3 0.02 0.05 -0.06 -0.04 1.68 1.66 2ytsA3 LYS 11 HE2 -0.01 0.04 0.07 -0.04 2.99 3.05 2ytsA3 LYS 11 HE3 -0.01 0.25 -0.03 -0.04 2.99 3.15 2ytsA3 PRO 12 HA -0.15 0.10 0.41 -0.51 4.44 4.29 2ytsA3 PRO 12 HB2 -0.73 -0.01 -0.01 -0.04 2.28 1.49 2ytsA3 PRO 12 HB3 -0.24 0.04 0.12 -0.04 2.02 1.89 2ytsA3 PRO 12 HG2 -0.32 -0.00 0.17 -0.04 2.03 1.83 2ytsA3 PRO 12 HG3 -0.17 0.05 0.14 -0.04 2.03 2.01 2ytsA3 PRO 12 HD2 -0.02 0.11 0.29 -0.04 3.68 4.02 2ytsA3 PRO 12 HD3 -0.07 0.21 0.28 -0.04 3.65 4.03 2ytsA3 TYR 13 H -0.05 0.21 -0.00 -0.55 8.29 7.90 2ytsA3 TYR 13 HA 0.07 0.15 0.80 -0.75 4.56 4.82 2ytsA3 TYR 13 HB2 0.17 0.10 0.09 -0.04 3.06 3.38 2ytsA3 TYR 13 HB3 0.15 -0.05 -0.04 -0.04 2.98 3.00 2ytsA3 TYR 13 HD2 0.05 0.10 -0.17 -0.04 7.15 7.09 2ytsA3 TYR 13 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 2ytsA3 ILE 14 H 0.17 0.26 0.09 -0.55 8.25 8.22 2ytsA3 ILE 14 HA 0.10 0.22 0.81 -0.75 4.18 4.56 2ytsA3 ILE 14 HB 0.05 0.01 -0.05 -0.04 1.89 1.85 2ytsA3 ILE 14 HG12 0.03 -0.04 -1.04 -0.04 1.49 0.40 2ytsA3 ILE 14 HG13 0.00 0.02 -0.22 -0.04 1.21 0.96 2ytsA3 ILE 14 HG23 0.01 0.00 -0.32 -0.04 0.93 0.59 2ytsA3 ILE 14 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 2ytsA3 CYS 15 H 0.16 0.81 0.21 -0.55 8.50 9.14 2ytsA3 CYS 15 HA 0.17 0.10 0.65 -0.75 4.58 4.74 2ytsA3 CYS 15 HB2 0.37 0.12 0.12 -0.04 2.97 3.54 2ytsA3 CYS 15 HB3 0.23 -0.29 0.31 -0.04 2.97 3.17 2ytsA3 ASN 16 H 0.08 0.29 0.24 -0.55 8.53 8.59 2ytsA3 ASN 16 HA 0.03 0.13 0.31 -0.75 4.76 4.47 2ytsA3 ASN 16 HB2 0.02 -0.02 0.05 -0.04 2.88 2.88 2ytsA3 ASN 16 HB3 0.01 0.05 0.03 -0.04 2.79 2.85 2ytsA3 ASN 16 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 2ytsA3 ASN 16 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 2ytsA3 GLU 17 H 0.02 -0.03 -0.22 -0.55 8.60 7.83 2ytsA3 GLU 17 HA -0.08 0.11 0.34 -0.75 4.29 3.90 2ytsA3 GLU 17 HB2 -0.25 -0.13 0.06 -0.04 2.09 1.72 2ytsA3 GLU 17 HB3 -0.65 0.09 -0.04 -0.04 1.99 1.36 2ytsA3 GLU 17 HG2 -0.19 0.02 0.02 -0.04 2.34 2.16 2ytsA3 GLU 17 HG3 -0.17 0.07 0.03 -0.04 2.34 2.23 2ytsA3 CYS 18 H 0.11 -0.10 -0.24 -0.55 8.50 7.71 2ytsA3 CYS 18 HA 0.07 0.25 0.88 -0.75 4.58 5.02 2ytsA3 CYS 18 HB2 0.18 0.04 -0.06 -0.04 2.97 3.09 2ytsA3 CYS 18 HB3 0.34 0.03 -0.05 -0.04 2.97 3.25 2ytsA3 GLY 19 H 0.10 0.00 0.19 -0.55 8.43 8.18 2ytsA3 GLY 19 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 2ytsA3 GLY 19 HA3 0.01 0.21 0.92 -0.51 4.01 4.65 2ytsA3 LYS 20 H 0.02 -0.03 0.24 -0.55 8.42 8.09 2ytsA3 LYS 20 HA -0.19 0.22 0.90 -0.75 4.32 4.50 2ytsA3 LYS 20 HB2 -0.14 -0.10 0.11 -0.04 1.87 1.69 2ytsA3 LYS 20 HB3 -0.69 0.10 -0.02 -0.04 1.79 1.13 2ytsA3 LYS 20 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.38 2ytsA3 LYS 20 HG3 -0.11 0.06 0.01 -0.04 1.46 1.37 2ytsA3 LYS 20 HD2 0.03 -0.06 -0.47 -0.04 1.69 1.15 2ytsA3 LYS 20 HD3 0.17 -0.03 -0.10 -0.04 1.68 1.68 2ytsA3 LYS 20 HE2 0.07 0.04 -0.12 -0.04 2.99 2.94 2ytsA3 LYS 20 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.96 2ytsA3 SER 21 H -0.42 0.17 0.19 -0.55 8.46 7.85 2ytsA3 SER 21 HA -0.24 0.27 0.97 -0.75 4.49 4.73 2ytsA3 SER 21 HB2 -0.10 0.04 0.09 -0.04 3.95 3.94 2ytsA3 SER 21 HB3 -0.13 0.02 0.01 -0.04 3.93 3.78 2ytsA3 PHE 22 H 0.06 0.57 0.26 -0.55 8.34 8.68 2ytsA3 PHE 22 HA 0.03 0.10 0.69 -0.75 4.62 4.68 2ytsA3 PHE 22 HB2 0.05 0.02 -0.09 -0.04 3.15 3.08 2ytsA3 PHE 22 HB3 0.04 -0.11 0.03 -0.04 3.06 2.98 2ytsA3 PHE 22 HD2 0.04 -0.03 -0.19 -0.04 7.28 7.05 2ytsA3 PHE 22 HE2 -0.16 -0.03 -0.10 -0.04 7.38 7.06 2ytsA3 PHE 22 HZ -1.41 -0.02 -0.09 -0.04 7.32 5.77 2ytsA3 ILE 23 H 0.11 0.10 0.18 -0.55 8.25 8.08 2ytsA3 ILE 23 HA 0.12 0.21 0.78 -0.75 4.18 4.54 2ytsA3 ILE 23 HB -0.04 -0.05 0.12 -0.04 1.89 1.88 2ytsA3 ILE 23 HG12 0.02 0.07 -0.01 -0.04 1.49 1.53 2ytsA3 ILE 23 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 2ytsA3 ILE 23 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 2ytsA3 ILE 23 HD13 -0.00 0.02 0.01 -0.04 0.88 0.86 2ytsA3 GLN 24 H -0.10 -0.00 0.12 -0.55 8.47 7.94 2ytsA3 GLN 24 HA -0.03 0.24 0.81 -0.75 4.36 4.63 2ytsA3 GLN 24 HB2 -0.64 -0.00 0.15 -0.04 2.15 1.62 2ytsA3 GLN 24 HB3 -0.11 -0.15 0.05 -0.04 2.02 1.77 2ytsA3 GLN 24 HG2 -0.25 0.06 0.04 -0.04 2.40 2.21 2ytsA3 GLN 24 HG3 -0.08 0.05 0.06 -0.04 2.39 2.38 2ytsA3 GLN 24 HE21 -0.43 0.00 0.04 -0.04 6.97 6.54 2ytsA3 GLN 24 HE22 -0.12 0.07 -0.03 -0.04 7.69 7.57 2ytsA3 LYS 25 H -0.12 0.23 0.17 -0.55 8.42 8.14 2ytsA3 LYS 25 HA -1.24 0.14 0.39 -0.75 4.32 2.85 2ytsA3 LYS 25 HB2 -0.24 0.06 0.03 -0.04 1.87 1.68 2ytsA3 LYS 25 HB3 -0.14 0.09 0.12 -0.04 1.79 1.82 2ytsA3 LYS 25 HG2 -0.05 -0.03 0.17 -0.04 1.46 1.50 2ytsA3 LYS 25 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.34 2ytsA3 LYS 25 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2ytsA3 LYS 25 HD3 -0.01 0.04 0.00 -0.04 1.68 1.68 2ytsA3 LYS 25 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2ytsA3 LYS 25 HE3 0.08 0.00 0.06 -0.04 2.99 3.09 2ytsA3 SER 26 H -0.09 0.09 -0.05 -0.55 8.46 7.86 2ytsA3 SER 26 HA -0.09 0.13 0.36 -0.75 4.49 4.14 2ytsA3 SER 26 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.97 2ytsA3 SER 26 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 2ytsA3 HIS 27 H 0.12 0.00 -0.33 -0.55 8.41 7.65 2ytsA3 HIS 27 HA -0.11 0.09 0.31 -0.75 4.63 4.17 2ytsA3 HIS 27 HB2 -0.05 0.07 0.10 -0.04 3.26 3.34 2ytsA3 HIS 27 HB3 -0.01 0.07 -0.02 -0.04 3.20 3.20 2ytsA3 HIS 27 HD2 -0.03 -0.09 -0.00 -0.04 6.97 6.80 2ytsA3 HIS 27 HE1 0.04 0.06 0.03 -0.04 7.75 7.82 2ytsA3 LEU 28 H -0.28 0.31 -0.38 -0.55 8.37 7.48 2ytsA3 LEU 28 HA -1.33 0.04 0.37 -0.75 4.35 2.68 2ytsA3 LEU 28 HB2 -0.25 -0.01 -0.03 -0.04 1.64 1.31 2ytsA3 LEU 28 HB3 -0.36 0.15 0.14 -0.04 1.64 1.52 2ytsA3 LEU 28 HG -0.11 0.05 -0.38 -0.04 1.64 1.17 2ytsA3 LEU 28 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 2ytsA3 LEU 28 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2ytsA3 ASN 29 H -0.22 0.47 0.04 -0.55 8.53 8.28 2ytsA3 ASN 29 HA -0.07 -0.00 0.32 -0.75 4.76 4.26 2ytsA3 ASN 29 HB2 -0.09 -0.01 0.11 -0.04 2.88 2.85 2ytsA3 ASN 29 HB3 -0.09 0.03 0.08 -0.04 2.79 2.77 2ytsA3 ASN 29 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 2ytsA3 ASN 29 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 2ytsA3 ARG 30 H -0.14 0.50 -0.57 -0.55 8.46 7.70 2ytsA3 ARG 30 HA -0.08 0.07 0.50 -0.75 4.34 4.07 2ytsA3 ARG 30 HB2 -0.10 0.09 0.03 -0.04 1.90 1.88 2ytsA3 ARG 30 HB3 -0.13 0.03 0.06 -0.04 1.80 1.72 2ytsA3 ARG 30 HG2 -0.07 0.01 0.03 -0.04 1.67 1.60 2ytsA3 ARG 30 HG3 -0.09 -0.06 -0.04 -0.04 1.67 1.45 2ytsA3 ARG 30 HD2 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2ytsA3 ARG 30 HD3 -0.09 0.01 -0.21 -0.04 3.22 2.89 2ytsA3 HIS 31 H -0.16 0.65 0.12 -0.55 8.41 8.47 2ytsA3 HIS 31 HA -0.13 0.00 0.40 -0.75 4.63 4.15 2ytsA3 HIS 31 HB2 -0.18 -0.03 0.13 -0.04 3.26 3.14 2ytsA3 HIS 31 HB3 -0.61 0.10 0.27 -0.04 3.20 2.92 2ytsA3 HIS 31 HD2 0.01 0.00 -0.17 -0.04 6.97 6.77 2ytsA3 HIS 31 HE1 0.12 0.02 -0.04 -0.04 7.75 7.80 2ytsA3 ARG 32 H -0.03 0.59 -0.27 -0.55 8.46 8.19 2ytsA3 ARG 32 HA -0.08 -0.09 0.33 -0.75 4.34 3.75 2ytsA3 ARG 32 HB2 -0.02 0.31 0.03 -0.04 1.90 2.18 2ytsA3 ARG 32 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 2ytsA3 ARG 32 HG2 0.20 -0.09 0.03 -0.04 1.67 1.76 2ytsA3 ARG 32 HG3 0.13 0.03 -0.03 -0.04 1.67 1.75 2ytsA3 ARG 32 HD2 0.05 -0.08 -0.09 -0.04 3.22 3.06 2ytsA3 ARG 32 HD3 0.01 0.09 -0.01 -0.04 3.22 3.26 2ytsA3 ARG 33 H -0.14 0.59 -0.71 -0.55 8.46 7.64 2ytsA3 ARG 33 HA -0.08 0.10 0.40 -0.75 4.34 4.01 2ytsA3 ARG 33 HB2 -0.08 -0.06 0.12 -0.04 1.90 1.84 2ytsA3 ARG 33 HB3 -0.09 0.11 0.22 -0.04 1.80 2.00 2ytsA3 ARG 33 HG2 -0.14 0.11 0.06 -0.04 1.67 1.66 2ytsA3 ARG 33 HG3 -0.16 0.01 -0.22 -0.04 1.67 1.26 2ytsA3 ARG 33 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2ytsA3 ARG 33 HD3 -0.08 -0.08 -0.05 -0.04 3.22 2.97 2ytsA3 ILE 34 H -0.38 0.64 -0.36 -0.55 8.25 7.60 2ytsA3 ILE 34 HA -0.16 0.03 0.38 -0.75 4.18 3.67 2ytsA3 ILE 34 HB -0.24 -0.05 0.03 -0.04 1.89 1.58 2ytsA3 ILE 34 HG12 -1.12 0.12 0.03 -0.04 1.49 0.48 2ytsA3 ILE 34 HG13 -1.14 0.04 -0.23 -0.04 1.21 -0.17 2ytsA3 ILE 34 HG23 -0.30 0.00 0.07 -0.04 0.93 0.66 2ytsA3 ILE 34 HD13 -0.53 -0.04 -0.06 -0.04 0.88 0.21 2ytsA3 HIS 35 H -0.39 0.37 -0.05 -0.55 8.41 7.79 2ytsA3 HIS 35 HA -0.03 0.06 0.56 -0.75 4.63 4.47 2ytsA3 HIS 35 HB2 -0.02 0.05 0.12 -0.04 3.26 3.38 2ytsA3 HIS 35 HB3 -0.00 -0.04 0.05 -0.04 3.20 3.16 2ytsA3 HIS 35 HD2 0.07 -0.04 0.04 -0.04 6.97 7.00 2ytsA3 HIS 35 HE1 0.08 0.03 -0.12 -0.04 7.75 7.70 2ytsA3 THR 36 H 0.00 0.51 -0.05 -0.55 8.28 8.19 2ytsA3 THR 36 HA 0.02 0.08 0.87 -0.75 4.39 4.60 2ytsA3 THR 36 HB 0.03 -0.07 -0.04 -0.04 4.32 4.20 2ytsA3 THR 36 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 2ytsA3 GLY 37 H -0.00 0.08 0.08 -0.55 8.43 8.04 2ytsA3 GLY 37 HA2 -0.02 0.23 0.94 -0.51 4.01 4.64 2ytsA3 GLY 37 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.75 2ytsA3 GLU 38 H -0.00 0.05 0.15 -0.55 8.60 8.25 2ytsA3 GLU 38 HA -0.01 0.07 0.55 -0.75 4.29 4.15 2ytsA3 GLU 38 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 2ytsA3 GLU 38 HB3 -0.00 0.11 -0.02 -0.04 1.99 2.04 2ytsA3 GLU 38 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 2ytsA3 GLU 38 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 2ytsA3 LYS 39 H -0.00 0.07 0.15 -0.55 8.42 8.09 2ytsA3 LYS 39 HA -0.00 0.12 0.60 -0.75 4.32 4.28 2ytsA3 LYS 39 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 2ytsA3 LYS 39 HB3 -0.00 0.06 0.02 -0.04 1.79 1.82 2ytsA3 LYS 39 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 2ytsA3 LYS 39 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 2ytsA3 LYS 39 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2ytsA3 LYS 39 HD3 -0.01 0.05 -0.11 -0.04 1.68 1.58 2ytsA3 LYS 39 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2ytsA3 LYS 39 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 2ytsA3 PRO 40 HA 0.00 0.04 0.35 -0.51 4.44 4.32 2ytsA3 PRO 40 HB2 0.00 -0.08 0.14 -0.04 2.28 2.31 2ytsA3 PRO 40 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2ytsA3 PRO 40 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 2ytsA3 PRO 40 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2ytsA3 PRO 40 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 2ytsA3 PRO 40 HD3 0.00 0.20 0.19 -0.04 3.65 3.99 2ytsA3 SER 41 H 0.00 0.05 0.14 -0.55 8.46 8.10 2ytsA3 SER 41 HA 0.00 -0.06 0.35 -0.75 4.49 4.02 2ytsA3 SER 41 HB2 -0.00 0.10 -0.35 -0.04 3.95 3.65 2ytsA3 SER 41 HB3 -0.00 0.02 0.23 -0.04 3.93 4.14 2ytsA3 GLY 42 H -0.00 -0.11 -0.17 -0.55 8.43 7.59 2ytsA3 GLY 42 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.71 2ytsA3 GLY 42 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2ytsA3 PRO 43 HA -0.00 0.08 0.39 -0.51 4.44 4.39 2ytsA3 PRO 43 HB2 -0.00 0.01 0.11 -0.04 2.28 2.35 2ytsA3 PRO 43 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.10 2ytsA3 PRO 43 HG2 -0.00 0.08 -0.08 -0.04 2.03 1.99 2ytsA3 PRO 43 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 2ytsA3 PRO 43 HD2 -0.00 0.08 0.15 -0.04 3.68 3.88 2ytsA3 PRO 43 HD3 -0.00 0.07 0.14 -0.04 3.65 3.82 2ytsA3 SER 44 H -0.00 0.06 0.13 -0.55 8.46 8.10 2ytsA3 SER 44 HA -0.00 0.06 0.44 -0.75 4.49 4.24 2ytsA3 SER 44 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2ytsA3 SER 44 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 2ytsA3 SER 45 H -0.00 0.21 0.17 -0.55 8.46 8.29 2ytsA3 SER 45 HA -0.00 0.19 0.84 -0.75 4.49 4.76 2ytsA3 SER 45 HB2 -0.00 0.04 0.13 -0.04 3.95 4.08 2ytsA3 SER 45 HB3 -0.00 -0.06 0.19 -0.04 3.93 4.02 2ytsA3 GLY 46 H -0.00 0.18 -0.39 -0.55 8.43 7.67 2ytsA3 GLY 46 HA2 -0.00 0.12 0.21 -0.51 4.01 3.83 2ytsA3 GLY 46 HA3 -0.00 0.10 0.19 -0.51 4.01 3.79