============================================================================= 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 2.939 -7.061 -9.553 -99.200 -91.000 PHE 22 1.000 2.042 -3.264 -2.500 -99.200 -91.000 HIS 27 0.900 -2.109 -8.353 -2.792 -99.200 -91.000 HIS 31 0.900 0.547 0.884 -1.542 -99.200 -91.000 HIS 35 0.900 1.165 6.287 -2.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA8 GLY 1 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.61 2ytsA8 GLY 1 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57 2ytsA8 SER 2 H -0.00 0.10 0.03 -0.55 8.46 8.04 2ytsA8 SER 2 HA -0.00 0.14 0.68 -0.75 4.49 4.55 2ytsA8 SER 2 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2ytsA8 SER 2 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.11 2ytsA8 SER 3 H -0.00 0.41 0.18 -0.55 8.46 8.51 2ytsA8 SER 3 HA -0.00 0.13 0.60 -0.75 4.49 4.47 2ytsA8 SER 3 HB2 -0.00 0.03 -0.23 -0.04 3.95 3.72 2ytsA8 SER 3 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2ytsA8 GLY 4 H -0.00 0.18 0.09 -0.55 8.43 8.15 2ytsA8 GLY 4 HA2 -0.00 0.08 0.72 -0.51 4.01 4.29 2ytsA8 GLY 4 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 2ytsA8 SER 5 H 0.00 0.15 0.15 -0.55 8.46 8.22 2ytsA8 SER 5 HA 0.00 0.16 0.57 -0.75 4.49 4.47 2ytsA8 SER 5 HB2 0.00 -0.05 0.17 -0.04 3.95 4.04 2ytsA8 SER 5 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2ytsA8 SER 6 H 0.00 0.11 0.03 -0.55 8.46 8.05 2ytsA8 SER 6 HA 0.00 0.17 0.80 -0.75 4.49 4.70 2ytsA8 SER 6 HB2 0.00 0.06 -0.12 -0.04 3.95 3.85 2ytsA8 SER 6 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2ytsA8 GLY 7 H 0.00 0.22 -0.12 -0.55 8.43 7.99 2ytsA8 GLY 7 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.89 2ytsA8 GLY 7 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92 2ytsA8 THR 8 H -0.00 0.08 0.11 -0.55 8.28 7.91 2ytsA8 THR 8 HA 0.00 0.21 0.73 -0.75 4.39 4.58 2ytsA8 THR 8 HB -0.01 0.03 0.12 -0.04 4.32 4.42 2ytsA8 THR 8 HG23 0.00 0.06 -0.07 -0.04 1.22 1.17 2ytsA8 GLY 9 H -0.01 -0.02 0.11 -0.55 8.43 7.96 2ytsA8 GLY 9 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2ytsA8 GLY 9 HA3 -0.02 0.25 0.81 -0.51 4.01 4.54 2ytsA8 GLU 10 H -0.02 0.17 0.06 -0.55 8.60 8.27 2ytsA8 GLU 10 HA -0.02 0.16 0.58 -0.75 4.29 4.26 2ytsA8 GLU 10 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 2ytsA8 GLU 10 HB3 -0.02 0.01 0.15 -0.04 1.99 2.10 2ytsA8 GLU 10 HG2 -0.02 0.02 0.12 -0.04 2.34 2.42 2ytsA8 GLU 10 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2ytsA8 LYS 11 H -0.03 0.33 -0.93 -0.55 8.42 7.24 2ytsA8 LYS 11 HA -0.03 0.19 0.82 -0.75 4.32 4.55 2ytsA8 LYS 11 HB2 -0.02 0.07 -0.16 -0.04 1.87 1.72 2ytsA8 LYS 11 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2ytsA8 LYS 11 HG2 -0.04 -0.03 -0.10 -0.04 1.46 1.25 2ytsA8 LYS 11 HG3 -0.02 0.15 -0.27 -0.04 1.46 1.28 2ytsA8 LYS 11 HD2 -0.02 -0.21 -0.35 -0.04 1.69 1.07 2ytsA8 LYS 11 HD3 -0.04 0.11 -0.11 -0.04 1.68 1.60 2ytsA8 LYS 11 HE2 -0.02 0.12 -0.21 -0.04 2.99 2.84 2ytsA8 LYS 11 HE3 -0.02 -0.09 -0.05 -0.04 2.99 2.79 2ytsA8 PRO 12 HA -0.21 0.09 0.42 -0.51 4.44 4.22 2ytsA8 PRO 12 HB2 -1.02 -0.00 -0.04 -0.04 2.28 1.18 2ytsA8 PRO 12 HB3 -0.28 0.02 0.09 -0.04 2.02 1.81 2ytsA8 PRO 12 HG2 -0.11 0.09 0.17 -0.04 2.03 2.14 2ytsA8 PRO 12 HG3 -0.08 0.05 0.13 -0.04 2.03 2.08 2ytsA8 PRO 12 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2ytsA8 PRO 12 HD3 -0.06 0.15 0.16 -0.04 3.65 3.87 2ytsA8 TYR 13 H -0.02 0.24 -0.03 -0.55 8.29 7.94 2ytsA8 TYR 13 HA 0.09 0.19 0.92 -0.75 4.56 5.00 2ytsA8 TYR 13 HB2 0.23 0.05 0.05 -0.04 3.06 3.35 2ytsA8 TYR 13 HB3 0.19 -0.07 -0.04 -0.04 2.98 3.02 2ytsA8 TYR 13 HD2 0.09 0.11 -0.26 -0.04 7.15 7.05 2ytsA8 TYR 13 HE2 0.03 0.11 -0.19 -0.04 6.85 6.77 2ytsA8 ILE 14 H 0.18 0.24 0.06 -0.55 8.25 8.18 2ytsA8 ILE 14 HA 0.06 0.19 0.84 -0.75 4.18 4.51 2ytsA8 ILE 14 HB 0.04 -0.06 0.02 -0.04 1.89 1.86 2ytsA8 ILE 14 HG12 0.02 -0.19 -0.94 -0.04 1.49 0.35 2ytsA8 ILE 14 HG13 -0.01 0.28 -0.12 -0.04 1.21 1.33 2ytsA8 ILE 14 HG23 0.00 0.05 -0.11 -0.04 0.93 0.84 2ytsA8 ILE 14 HD13 -0.05 0.02 0.12 -0.04 0.88 0.93 2ytsA8 CYS 15 H 0.11 0.38 0.14 -0.55 8.50 8.58 2ytsA8 CYS 15 HA 0.19 0.11 0.61 -0.75 4.58 4.74 2ytsA8 CYS 15 HB2 0.45 0.09 0.07 -0.04 2.97 3.53 2ytsA8 CYS 15 HB3 0.24 -0.33 0.21 -0.04 2.97 3.06 2ytsA8 ASN 16 H 0.08 0.14 0.23 -0.55 8.53 8.43 2ytsA8 ASN 16 HA 0.03 0.27 0.73 -0.75 4.76 5.03 2ytsA8 ASN 16 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 2ytsA8 ASN 16 HB3 0.03 0.08 0.03 -0.04 2.79 2.88 2ytsA8 ASN 16 HD21 -0.00 0.06 -0.13 -0.04 7.03 6.91 2ytsA8 ASN 16 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2ytsA8 GLU 17 H -0.00 -0.11 0.03 -0.55 8.60 7.97 2ytsA8 GLU 17 HA -0.12 0.19 0.50 -0.75 4.29 4.12 2ytsA8 GLU 17 HB2 -0.54 -0.15 0.13 -0.04 2.09 1.50 2ytsA8 GLU 17 HB3 -0.77 0.10 -0.03 -0.04 1.99 1.25 2ytsA8 GLU 17 HG2 -0.14 0.08 0.02 -0.04 2.34 2.25 2ytsA8 GLU 17 HG3 -0.12 -0.07 0.05 -0.04 2.34 2.16 2ytsA8 CYS 18 H 0.05 -0.19 -0.11 -0.55 8.50 7.70 2ytsA8 CYS 18 HA 0.04 0.29 0.85 -0.75 4.58 5.01 2ytsA8 CYS 18 HB2 0.16 0.07 -0.06 -0.04 2.97 3.10 2ytsA8 CYS 18 HB3 0.28 0.04 -0.07 -0.04 2.97 3.18 2ytsA8 GLY 19 H 0.11 -0.26 -0.04 -0.55 8.43 7.69 2ytsA8 GLY 19 HA2 0.02 0.33 0.33 -0.51 4.01 4.19 2ytsA8 GLY 19 HA3 0.01 0.22 0.88 -0.51 4.01 4.62 2ytsA8 LYS 20 H 0.04 -0.17 0.19 -0.55 8.42 7.92 2ytsA8 LYS 20 HA -0.19 0.26 0.80 -0.75 4.32 4.44 2ytsA8 LYS 20 HB2 -0.07 -0.03 0.02 -0.04 1.87 1.75 2ytsA8 LYS 20 HB3 -0.53 -0.05 -0.02 -0.04 1.79 1.14 2ytsA8 LYS 20 HG2 -0.78 0.07 0.12 -0.04 1.46 0.82 2ytsA8 LYS 20 HG3 -0.23 0.08 0.10 -0.04 1.46 1.37 2ytsA8 LYS 20 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2ytsA8 LYS 20 HD3 -0.12 -0.04 -0.02 -0.04 1.68 1.46 2ytsA8 LYS 20 HE2 -0.02 0.04 0.04 -0.04 2.99 3.00 2ytsA8 LYS 20 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2ytsA8 SER 21 H -0.68 0.21 0.20 -0.55 8.46 7.65 2ytsA8 SER 21 HA -0.35 0.29 0.99 -0.75 4.49 4.67 2ytsA8 SER 21 HB2 -0.13 0.04 0.07 -0.04 3.95 3.89 2ytsA8 SER 21 HB3 -0.18 0.06 -0.13 -0.04 3.93 3.65 2ytsA8 PHE 22 H 0.02 0.63 0.26 -0.55 8.34 8.69 2ytsA8 PHE 22 HA 0.05 0.12 0.73 -0.75 4.62 4.77 2ytsA8 PHE 22 HB2 0.10 0.04 -0.07 -0.04 3.15 3.17 2ytsA8 PHE 22 HB3 0.13 -0.12 0.08 -0.04 3.06 3.11 2ytsA8 PHE 22 HD2 -0.04 -0.01 -0.17 -0.04 7.28 7.02 2ytsA8 PHE 22 HE2 -0.21 -0.02 -0.12 -0.04 7.38 6.99 2ytsA8 PHE 22 HZ -1.67 0.00 -0.09 -0.04 7.32 5.52 2ytsA8 ILE 23 H 0.32 0.13 0.19 -0.55 8.25 8.34 2ytsA8 ILE 23 HA 0.24 0.21 0.81 -0.75 4.18 4.68 2ytsA8 ILE 23 HB 0.13 0.04 0.11 -0.04 1.89 2.13 2ytsA8 ILE 23 HG12 0.20 -0.01 0.12 -0.04 1.49 1.76 2ytsA8 ILE 23 HG13 0.23 -0.04 -0.06 -0.04 1.21 1.31 2ytsA8 ILE 23 HG23 0.09 0.02 -0.03 -0.04 0.93 0.96 2ytsA8 ILE 23 HD13 0.11 0.02 0.00 -0.04 0.88 0.97 2ytsA8 GLN 24 H 0.36 -0.02 0.07 -0.55 8.47 8.33 2ytsA8 GLN 24 HA 0.02 0.28 0.91 -0.75 4.36 4.81 2ytsA8 GLN 24 HB2 -0.28 0.11 0.05 -0.04 2.15 2.00 2ytsA8 GLN 24 HB3 -0.93 -0.12 0.09 -0.04 2.02 1.02 2ytsA8 GLN 24 HG2 -0.46 0.10 0.03 -0.04 2.40 2.03 2ytsA8 GLN 24 HG3 -0.30 -0.35 0.07 -0.04 2.39 1.78 2ytsA8 GLN 24 HE21 -0.11 -0.15 0.12 -0.04 6.97 6.79 2ytsA8 GLN 24 HE22 -0.04 0.12 0.07 -0.04 7.69 7.80 2ytsA8 LYS 25 H -0.21 0.24 0.16 -0.55 8.42 8.06 2ytsA8 LYS 25 HA -1.43 0.15 0.41 -0.75 4.32 2.70 2ytsA8 LYS 25 HB2 -0.06 0.09 0.12 -0.04 1.87 1.97 2ytsA8 LYS 25 HB3 -0.15 -0.01 0.10 -0.04 1.79 1.68 2ytsA8 LYS 25 HG2 -0.15 -0.04 -0.10 -0.04 1.46 1.13 2ytsA8 LYS 25 HG3 -0.07 0.05 0.04 -0.04 1.46 1.43 2ytsA8 LYS 25 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2ytsA8 LYS 25 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2ytsA8 LYS 25 HE2 0.11 0.04 0.00 -0.04 2.99 3.10 2ytsA8 LYS 25 HE3 0.19 -0.01 0.01 -0.04 2.99 3.14 2ytsA8 SER 26 H -0.26 0.10 -0.07 -0.55 8.46 7.68 2ytsA8 SER 26 HA -0.15 0.14 0.37 -0.75 4.49 4.09 2ytsA8 SER 26 HB2 -0.11 0.09 0.01 -0.04 3.95 3.89 2ytsA8 SER 26 HB3 -0.14 0.04 0.08 -0.04 3.93 3.86 2ytsA8 HIS 27 H -0.31 -0.00 -0.43 -0.55 8.41 7.12 2ytsA8 HIS 27 HA -0.20 0.10 0.32 -0.75 4.63 4.10 2ytsA8 HIS 27 HB2 -0.12 0.15 0.10 -0.04 3.26 3.35 2ytsA8 HIS 27 HB3 -0.21 0.07 -0.01 -0.04 3.20 3.01 2ytsA8 HIS 27 HD2 -0.05 0.05 -0.02 -0.04 6.97 6.90 2ytsA8 HIS 27 HE1 0.04 0.06 0.04 -0.04 7.75 7.83 2ytsA8 LEU 28 H -0.33 0.29 -0.35 -0.55 8.37 7.44 2ytsA8 LEU 28 HA -0.81 0.05 0.41 -0.75 4.35 3.25 2ytsA8 LEU 28 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 2ytsA8 LEU 28 HB3 -0.23 0.10 0.13 -0.04 1.64 1.60 2ytsA8 LEU 28 HG 0.03 0.05 -0.38 -0.04 1.64 1.30 2ytsA8 LEU 28 HD13 0.28 -0.01 -0.20 -0.04 0.93 0.96 2ytsA8 LEU 28 HD23 0.18 0.00 -0.05 -0.04 0.89 0.99 2ytsA8 ASN 29 H -0.18 0.45 0.05 -0.55 8.53 8.30 2ytsA8 ASN 29 HA -0.04 0.02 0.31 -0.75 4.76 4.29 2ytsA8 ASN 29 HB2 -0.11 0.03 0.12 -0.04 2.88 2.88 2ytsA8 ASN 29 HB3 -0.06 0.02 -0.04 -0.04 2.79 2.67 2ytsA8 ASN 29 HD21 -0.03 0.02 0.02 -0.04 7.03 7.01 2ytsA8 ASN 29 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2ytsA8 ARG 30 H -0.13 0.40 -0.65 -0.55 8.46 7.53 2ytsA8 ARG 30 HA -0.07 0.08 0.56 -0.75 4.34 4.16 2ytsA8 ARG 30 HB2 -0.06 -0.07 0.04 -0.04 1.90 1.77 2ytsA8 ARG 30 HB3 -0.08 0.15 0.12 -0.04 1.80 1.95 2ytsA8 ARG 30 HG2 -0.05 0.01 -0.22 -0.04 1.67 1.38 2ytsA8 ARG 30 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.50 2ytsA8 ARG 30 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2ytsA8 ARG 30 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2ytsA8 HIS 31 H -0.15 0.54 0.07 -0.55 8.41 8.33 2ytsA8 HIS 31 HA -0.14 -0.00 0.42 -0.75 4.63 4.14 2ytsA8 HIS 31 HB2 -0.36 -0.03 0.16 -0.04 3.26 3.00 2ytsA8 HIS 31 HB3 -0.65 0.06 0.32 -0.04 3.20 2.89 2ytsA8 HIS 31 HD2 0.14 -0.02 -0.14 -0.04 6.97 6.91 2ytsA8 HIS 31 HE1 0.16 0.03 -0.05 -0.04 7.75 7.85 2ytsA8 ARG 32 H -0.04 0.77 -0.23 -0.55 8.46 8.40 2ytsA8 ARG 32 HA -0.10 -0.08 0.33 -0.75 4.34 3.73 2ytsA8 ARG 32 HB2 -0.00 0.23 -0.04 -0.04 1.90 2.05 2ytsA8 ARG 32 HB3 0.06 -0.06 0.03 -0.04 1.80 1.79 2ytsA8 ARG 32 HG2 0.23 -0.13 0.01 -0.04 1.67 1.75 2ytsA8 ARG 32 HG3 0.14 0.08 -0.12 -0.04 1.67 1.73 2ytsA8 ARG 32 HD2 0.11 -0.06 -0.11 -0.04 3.22 3.12 2ytsA8 ARG 32 HD3 0.05 0.07 -0.08 -0.04 3.22 3.22 2ytsA8 ARG 33 H -0.14 0.53 -0.70 -0.55 8.46 7.60 2ytsA8 ARG 33 HA -0.07 0.00 0.35 -0.75 4.34 3.87 2ytsA8 ARG 33 HB2 -0.07 -0.07 0.07 -0.04 1.90 1.79 2ytsA8 ARG 33 HB3 -0.08 0.07 0.23 -0.04 1.80 1.98 2ytsA8 ARG 33 HG2 -0.15 -0.01 0.14 -0.04 1.67 1.60 2ytsA8 ARG 33 HG3 -0.11 -0.03 -0.15 -0.04 1.67 1.34 2ytsA8 ARG 33 HD2 -0.06 -0.03 0.04 -0.04 3.22 3.13 2ytsA8 ARG 33 HD3 -0.07 -0.10 -0.06 -0.04 3.22 2.94 2ytsA8 ILE 34 H -0.30 0.39 -0.16 -0.55 8.25 7.63 2ytsA8 ILE 34 HA -0.14 -0.00 0.30 -0.75 4.18 3.58 2ytsA8 ILE 34 HB -0.20 -0.04 0.05 -0.04 1.89 1.65 2ytsA8 ILE 34 HG12 -1.14 0.07 0.02 -0.04 1.49 0.39 2ytsA8 ILE 34 HG13 -0.83 0.03 -0.37 -0.04 1.21 0.00 2ytsA8 ILE 34 HG23 -0.25 0.04 0.11 -0.04 0.93 0.79 2ytsA8 ILE 34 HD13 -0.43 -0.04 -0.05 -0.04 0.88 0.32 2ytsA8 HIS 35 H -0.40 0.25 -0.47 -0.55 8.41 7.24 2ytsA8 HIS 35 HA -0.04 0.05 0.54 -0.75 4.63 4.43 2ytsA8 HIS 35 HB2 -0.04 0.00 0.23 -0.04 3.26 3.41 2ytsA8 HIS 35 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 2ytsA8 HIS 35 HD2 -0.02 -0.06 0.06 -0.04 6.97 6.91 2ytsA8 HIS 35 HE1 0.03 0.03 -0.11 -0.04 7.75 7.65 2ytsA8 THR 36 H 0.07 0.26 0.10 -0.55 8.28 8.17 2ytsA8 THR 36 HA 0.03 -0.07 0.37 -0.75 4.39 3.96 2ytsA8 THR 36 HB 0.01 -0.04 -0.02 -0.04 4.32 4.22 2ytsA8 THR 36 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 2ytsA8 GLY 37 H 0.01 0.10 0.22 -0.55 8.43 8.22 2ytsA8 GLY 37 HA2 -0.01 0.16 0.95 -0.51 4.01 4.60 2ytsA8 GLY 37 HA3 0.00 0.06 0.29 -0.51 4.01 3.86 2ytsA8 GLU 38 H -0.01 0.17 0.06 -0.55 8.60 8.27 2ytsA8 GLU 38 HA -0.00 -0.01 0.32 -0.75 4.29 3.85 2ytsA8 GLU 38 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 2ytsA8 GLU 38 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 2ytsA8 GLU 38 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2ytsA8 GLU 38 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 2ytsA8 LYS 39 H 0.00 0.10 0.30 -0.55 8.42 8.27 2ytsA8 LYS 39 HA 0.00 0.18 0.85 -0.75 4.32 4.60 2ytsA8 LYS 39 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 2ytsA8 LYS 39 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2ytsA8 LYS 39 HG2 0.00 -0.12 0.05 -0.04 1.46 1.35 2ytsA8 LYS 39 HG3 0.00 0.04 0.10 -0.04 1.46 1.57 2ytsA8 LYS 39 HD2 0.00 0.03 0.04 -0.04 1.69 1.73 2ytsA8 LYS 39 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2ytsA8 LYS 39 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2ytsA8 LYS 39 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2ytsA8 PRO 40 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2ytsA8 PRO 40 HB2 -0.00 -0.00 0.11 -0.04 2.28 2.35 2ytsA8 PRO 40 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2ytsA8 PRO 40 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2ytsA8 PRO 40 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2ytsA8 PRO 40 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 2ytsA8 PRO 40 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 2ytsA8 SER 41 H 0.00 0.01 -0.87 -0.55 8.46 7.05 2ytsA8 SER 41 HA 0.00 0.03 0.46 -0.75 4.49 4.23 2ytsA8 SER 41 HB2 0.00 -0.01 0.11 -0.04 3.95 4.02 2ytsA8 SER 41 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 2ytsA8 GLY 42 H 0.00 0.55 -0.20 -0.55 8.43 8.24 2ytsA8 GLY 42 HA2 0.00 -0.05 0.27 -0.51 4.01 3.71 2ytsA8 GLY 42 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 2ytsA8 PRO 43 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2ytsA8 PRO 43 HB2 0.00 0.08 0.11 -0.04 2.28 2.44 2ytsA8 PRO 43 HB3 0.00 -0.03 0.13 -0.04 2.02 2.09 2ytsA8 PRO 43 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 2ytsA8 PRO 43 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2ytsA8 PRO 43 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2ytsA8 PRO 43 HD3 0.00 0.07 0.17 -0.04 3.65 3.84 2ytsA8 SER 44 H 0.00 0.02 0.15 -0.55 8.46 8.09 2ytsA8 SER 44 HA 0.00 0.20 0.59 -0.75 4.49 4.53 2ytsA8 SER 44 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 2ytsA8 SER 44 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2ytsA8 SER 45 H 0.00 0.21 0.11 -0.55 8.46 8.23 2ytsA8 SER 45 HA 0.00 0.14 0.93 -0.75 4.49 4.80 2ytsA8 SER 45 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2ytsA8 SER 45 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 2ytsA8 GLY 46 H 0.00 0.19 -0.01 -0.55 8.43 8.07 2ytsA8 GLY 46 HA2 0.00 0.04 0.17 -0.51 4.01 3.72 2ytsA8 GLY 46 HA3 0.00 0.22 0.54 -0.51 4.01 4.26