============================================================================= 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 3.047 -7.606 -9.601 -99.200 -91.000 PHE 22 1.000 1.759 -3.470 -2.571 -99.200 -91.000 HIS 27 0.900 -3.167 -8.473 -2.832 -99.200 -91.000 HIS 31 0.900 0.329 1.129 -1.044 -99.200 -91.000 HIS 35 0.900 0.908 6.405 -2.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA11 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.58 2ytsA11 GLY 1 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 2ytsA11 SER 2 H 0.00 0.15 0.02 -0.55 8.46 8.08 2ytsA11 SER 2 HA 0.00 0.18 0.77 -0.75 4.49 4.68 2ytsA11 SER 2 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2ytsA11 SER 2 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.04 2ytsA11 SER 3 H 0.00 0.34 0.04 -0.55 8.46 8.29 2ytsA11 SER 3 HA 0.00 0.09 0.89 -0.75 4.49 4.72 2ytsA11 SER 3 HB2 0.00 0.00 0.00 -0.04 3.95 3.91 2ytsA11 SER 3 HB3 0.00 -0.00 -0.08 -0.04 3.93 3.81 2ytsA11 GLY 4 H 0.00 0.09 0.14 -0.55 8.43 8.11 2ytsA11 GLY 4 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 2ytsA11 GLY 4 HA3 0.00 0.23 0.90 -0.51 4.01 4.63 2ytsA11 SER 5 H 0.00 -0.02 0.09 -0.55 8.46 7.98 2ytsA11 SER 5 HA -0.00 0.05 0.37 -0.75 4.49 4.16 2ytsA11 SER 5 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 2ytsA11 SER 5 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2ytsA11 SER 6 H -0.00 0.27 0.29 -0.55 8.46 8.47 2ytsA11 SER 6 HA -0.01 0.05 0.59 -0.75 4.49 4.37 2ytsA11 SER 6 HB2 0.00 0.10 -0.23 -0.04 3.95 3.78 2ytsA11 SER 6 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 2ytsA11 GLY 7 H -0.01 0.09 0.06 -0.55 8.43 8.03 2ytsA11 GLY 7 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 2ytsA11 GLY 7 HA3 -0.01 0.27 0.96 -0.51 4.01 4.72 2ytsA11 THR 8 H -0.02 0.11 0.18 -0.55 8.28 8.01 2ytsA11 THR 8 HA -0.01 0.26 0.86 -0.75 4.39 4.74 2ytsA11 THR 8 HB -0.01 0.05 -0.06 -0.04 4.32 4.25 2ytsA11 THR 8 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 2ytsA11 GLY 9 H -0.01 0.11 0.10 -0.55 8.43 8.08 2ytsA11 GLY 9 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 2ytsA11 GLY 9 HA3 -0.01 0.08 0.29 -0.51 4.01 3.85 2ytsA11 GLU 10 H -0.01 0.18 0.05 -0.55 8.60 8.28 2ytsA11 GLU 10 HA -0.01 0.18 0.78 -0.75 4.29 4.48 2ytsA11 GLU 10 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.22 2ytsA11 GLU 10 HB3 -0.02 0.05 0.06 -0.04 1.99 2.03 2ytsA11 GLU 10 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.28 2ytsA11 GLU 10 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.16 2ytsA11 LYS 11 H -0.01 0.30 0.03 -0.55 8.42 8.18 2ytsA11 LYS 11 HA -0.01 0.20 0.92 -0.75 4.32 4.67 2ytsA11 LYS 11 HB2 0.01 -0.05 0.02 -0.04 1.87 1.82 2ytsA11 LYS 11 HB3 0.05 0.18 0.07 -0.04 1.79 2.05 2ytsA11 LYS 11 HG2 0.03 0.03 -0.01 -0.04 1.46 1.46 2ytsA11 LYS 11 HG3 -0.00 -0.08 -0.29 -0.04 1.46 1.05 2ytsA11 LYS 11 HD2 -0.02 -0.05 -0.15 -0.04 1.69 1.43 2ytsA11 LYS 11 HD3 0.02 0.02 -0.23 -0.04 1.68 1.45 2ytsA11 LYS 11 HE2 0.01 0.00 -0.16 -0.04 2.99 2.80 2ytsA11 LYS 11 HE3 -0.02 0.00 -0.14 -0.04 2.99 2.80 2ytsA11 PRO 12 HA -0.13 0.10 0.41 -0.51 4.44 4.31 2ytsA11 PRO 12 HB2 -0.64 -0.01 -0.05 -0.04 2.28 1.54 2ytsA11 PRO 12 HB3 -0.23 0.04 0.09 -0.04 2.02 1.88 2ytsA11 PRO 12 HG2 -0.43 -0.04 0.09 -0.04 2.03 1.60 2ytsA11 PRO 12 HG3 -0.20 0.06 0.11 -0.04 2.03 1.95 2ytsA11 PRO 12 HD2 -0.02 0.16 0.32 -0.04 3.68 4.10 2ytsA11 PRO 12 HD3 -0.07 0.19 0.23 -0.04 3.65 3.96 2ytsA11 TYR 13 H -0.06 0.21 -0.06 -0.55 8.29 7.82 2ytsA11 TYR 13 HA 0.07 0.13 0.67 -0.75 4.56 4.68 2ytsA11 TYR 13 HB2 0.16 -0.05 -0.18 -0.04 3.06 2.95 2ytsA11 TYR 13 HB3 0.10 -0.03 -0.11 -0.04 2.98 2.89 2ytsA11 TYR 13 HD2 0.04 -0.01 -0.51 -0.04 7.15 6.64 2ytsA11 TYR 13 HE2 0.01 0.15 -0.07 -0.04 6.85 6.89 2ytsA11 ILE 14 H 0.20 0.23 0.08 -0.55 8.25 8.20 2ytsA11 ILE 14 HA 0.23 0.11 0.88 -0.75 4.18 4.65 2ytsA11 ILE 14 HB 0.08 -0.01 -0.01 -0.04 1.89 1.91 2ytsA11 ILE 14 HG12 0.06 -0.08 -0.01 -0.04 1.49 1.41 2ytsA11 ILE 14 HG13 0.08 -0.07 -1.11 -0.04 1.21 0.07 2ytsA11 ILE 14 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.70 2ytsA11 ILE 14 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 2ytsA11 CYS 15 H 0.32 0.34 0.09 -0.55 8.50 8.71 2ytsA11 CYS 15 HA 0.18 0.05 0.45 -0.75 4.58 4.51 2ytsA11 CYS 15 HB2 0.45 0.11 0.14 -0.04 2.97 3.63 2ytsA11 CYS 15 HB3 0.27 -0.39 0.32 -0.04 2.97 3.13 2ytsA11 ASN 16 H 0.09 0.19 0.26 -0.55 8.53 8.52 2ytsA11 ASN 16 HA 0.05 0.19 0.57 -0.75 4.76 4.81 2ytsA11 ASN 16 HB2 0.05 0.07 0.17 -0.04 2.88 3.13 2ytsA11 ASN 16 HB3 0.03 -0.01 0.13 -0.04 2.79 2.90 2ytsA11 ASN 16 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2ytsA11 ASN 16 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2ytsA11 GLU 17 H 0.06 -0.16 -0.72 -0.55 8.60 7.23 2ytsA11 GLU 17 HA -0.07 0.25 0.92 -0.75 4.29 4.63 2ytsA11 GLU 17 HB2 -0.14 -0.12 0.04 -0.04 2.09 1.83 2ytsA11 GLU 17 HB3 -0.48 0.07 -0.04 -0.04 1.99 1.50 2ytsA11 GLU 17 HG2 -0.05 0.10 -0.03 -0.04 2.34 2.32 2ytsA11 GLU 17 HG3 0.02 -0.12 -0.21 -0.04 2.34 1.99 2ytsA11 CYS 18 H 0.05 -0.19 0.04 -0.55 8.50 7.85 2ytsA11 CYS 18 HA -0.03 0.28 0.92 -0.75 4.58 5.00 2ytsA11 CYS 18 HB2 0.13 0.07 -0.01 -0.04 2.97 3.11 2ytsA11 CYS 18 HB3 0.06 0.03 -0.07 -0.04 2.97 2.95 2ytsA11 GLY 19 H 0.11 -0.18 0.19 -0.55 8.43 8.01 2ytsA11 GLY 19 HA2 0.04 0.14 0.29 -0.51 4.01 3.98 2ytsA11 GLY 19 HA3 0.03 0.25 0.95 -0.51 4.01 4.73 2ytsA11 LYS 20 H 0.11 -0.05 0.28 -0.55 8.42 8.22 2ytsA11 LYS 20 HA -0.09 0.26 0.93 -0.75 4.32 4.67 2ytsA11 LYS 20 HB2 -0.05 0.02 0.01 -0.04 1.87 1.81 2ytsA11 LYS 20 HB3 0.00 -0.11 0.05 -0.04 1.79 1.70 2ytsA11 LYS 20 HG2 -0.99 0.14 0.06 -0.04 1.46 0.64 2ytsA11 LYS 20 HG3 -0.31 0.03 0.15 -0.04 1.46 1.29 2ytsA11 LYS 20 HD2 -0.81 -0.05 -0.00 -0.04 1.69 0.79 2ytsA11 LYS 20 HD3 -0.43 0.03 0.03 -0.04 1.68 1.26 2ytsA11 LYS 20 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2ytsA11 LYS 20 HE3 -0.11 0.03 0.01 -0.04 2.99 2.88 2ytsA11 SER 21 H -0.34 0.21 0.22 -0.55 8.46 8.00 2ytsA11 SER 21 HA 0.05 0.24 1.12 -0.75 4.49 5.14 2ytsA11 SER 21 HB2 -0.03 0.08 0.07 -0.04 3.95 4.02 2ytsA11 SER 21 HB3 -0.04 0.02 -0.04 -0.04 3.93 3.83 2ytsA11 PHE 22 H 0.22 0.89 0.30 -0.55 8.34 9.19 2ytsA11 PHE 22 HA 0.05 0.16 0.72 -0.75 4.62 4.80 2ytsA11 PHE 22 HB2 0.11 0.03 -0.13 -0.04 3.15 3.12 2ytsA11 PHE 22 HB3 0.06 -0.22 0.07 -0.04 3.06 2.93 2ytsA11 PHE 22 HD2 0.06 -0.07 -0.30 -0.04 7.28 6.94 2ytsA11 PHE 22 HE2 -0.10 -0.05 -0.08 -0.04 7.38 7.10 2ytsA11 PHE 22 HZ -0.88 -0.01 -0.01 -0.04 7.32 6.37 2ytsA11 ILE 23 H 0.22 0.06 0.19 -0.55 8.25 8.17 2ytsA11 ILE 23 HA 0.19 0.24 0.95 -0.75 4.18 4.80 2ytsA11 ILE 23 HB 0.05 0.04 0.11 -0.04 1.89 2.05 2ytsA11 ILE 23 HG12 0.02 -0.02 0.10 -0.04 1.49 1.54 2ytsA11 ILE 23 HG13 -0.09 -0.04 -0.07 -0.04 1.21 0.97 2ytsA11 ILE 23 HG23 0.04 0.04 -0.07 -0.04 0.93 0.89 2ytsA11 ILE 23 HD13 -0.05 0.02 -0.00 -0.04 0.88 0.81 2ytsA11 GLN 24 H 0.07 -0.03 0.15 -0.55 8.47 8.10 2ytsA11 GLN 24 HA 0.01 0.33 0.94 -0.75 4.36 4.89 2ytsA11 GLN 24 HB2 -0.31 -0.08 0.07 -0.04 2.15 1.79 2ytsA11 GLN 24 HB3 -0.17 -0.10 0.15 -0.04 2.02 1.85 2ytsA11 GLN 24 HG2 -0.04 0.19 -0.08 -0.04 2.40 2.42 2ytsA11 GLN 24 HG3 -0.24 -0.01 -0.14 -0.04 2.39 1.97 2ytsA11 GLN 24 HE21 -0.03 0.04 0.04 -0.04 6.97 6.99 2ytsA11 GLN 24 HE22 -0.04 0.05 0.02 -0.04 7.69 7.68 2ytsA11 LYS 25 H -0.47 0.23 0.17 -0.55 8.42 7.79 2ytsA11 LYS 25 HA -1.08 0.18 0.53 -0.75 4.32 3.20 2ytsA11 LYS 25 HB2 -0.25 0.10 0.09 -0.04 1.87 1.77 2ytsA11 LYS 25 HB3 -0.19 -0.02 0.17 -0.04 1.79 1.71 2ytsA11 LYS 25 HG2 -0.15 -0.06 -0.27 -0.04 1.46 0.94 2ytsA11 LYS 25 HG3 -0.05 0.07 0.00 -0.04 1.46 1.43 2ytsA11 LYS 25 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2ytsA11 LYS 25 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.59 2ytsA11 LYS 25 HE2 0.02 0.04 -0.01 -0.04 2.99 3.01 2ytsA11 LYS 25 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 2ytsA11 SER 26 H -0.17 0.13 0.07 -0.55 8.46 7.95 2ytsA11 SER 26 HA -0.09 0.14 0.41 -0.75 4.49 4.19 2ytsA11 SER 26 HB2 -0.01 0.10 0.02 -0.04 3.95 4.02 2ytsA11 SER 26 HB3 -0.03 0.07 0.12 -0.04 3.93 4.04 2ytsA11 HIS 27 H 0.03 0.02 -0.35 -0.55 8.41 7.57 2ytsA11 HIS 27 HA -0.10 0.14 0.35 -0.75 4.63 4.27 2ytsA11 HIS 27 HB2 -0.04 -0.11 0.03 -0.04 3.26 3.11 2ytsA11 HIS 27 HB3 0.16 0.08 -0.00 -0.04 3.20 3.40 2ytsA11 HIS 27 HD2 -0.04 -0.09 -0.05 -0.04 6.97 6.75 2ytsA11 HIS 27 HE1 0.04 0.06 0.01 -0.04 7.75 7.81 2ytsA11 LEU 28 H -0.34 0.18 -0.63 -0.55 8.37 7.03 2ytsA11 LEU 28 HA -1.61 0.10 0.56 -0.75 4.35 2.64 2ytsA11 LEU 28 HB2 -0.37 -0.04 -0.06 -0.04 1.64 1.13 2ytsA11 LEU 28 HB3 -0.34 0.14 0.17 -0.04 1.64 1.57 2ytsA11 LEU 28 HG -0.12 0.04 -0.44 -0.04 1.64 1.08 2ytsA11 LEU 28 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 2ytsA11 LEU 28 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 2ytsA11 ASN 29 H -0.22 0.63 0.08 -0.55 8.53 8.48 2ytsA11 ASN 29 HA -0.08 0.05 0.41 -0.75 4.76 4.38 2ytsA11 ASN 29 HB2 -0.10 0.04 0.09 -0.04 2.88 2.87 2ytsA11 ASN 29 HB3 -0.09 0.02 0.04 -0.04 2.79 2.73 2ytsA11 ASN 29 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2ytsA11 ASN 29 HD22 -0.02 0.04 0.00 -0.04 7.74 7.71 2ytsA11 ARG 30 H -0.15 0.51 -0.24 -0.55 8.46 8.02 2ytsA11 ARG 30 HA -0.08 0.09 0.44 -0.75 4.34 4.03 2ytsA11 ARG 30 HB2 -0.08 -0.01 0.02 -0.04 1.90 1.80 2ytsA11 ARG 30 HB3 -0.09 0.04 0.08 -0.04 1.80 1.79 2ytsA11 ARG 30 HG2 -0.16 0.00 0.10 -0.04 1.67 1.57 2ytsA11 ARG 30 HG3 -0.07 0.05 -0.14 -0.04 1.67 1.47 2ytsA11 ARG 30 HD2 -0.13 0.01 -0.04 -0.04 3.22 3.02 2ytsA11 ARG 30 HD3 -0.22 -0.08 -0.08 -0.04 3.22 2.80 2ytsA11 HIS 31 H -0.13 0.25 -0.33 -0.55 8.41 7.66 2ytsA11 HIS 31 HA -0.07 0.08 0.44 -0.75 4.63 4.32 2ytsA11 HIS 31 HB2 0.09 0.03 0.14 -0.04 3.26 3.48 2ytsA11 HIS 31 HB3 -0.35 0.09 0.19 -0.04 3.20 3.09 2ytsA11 HIS 31 HD2 0.18 -0.03 -0.13 -0.04 6.97 6.95 2ytsA11 HIS 31 HE1 0.11 0.04 -0.03 -0.04 7.75 7.83 2ytsA11 ARG 32 H -0.06 0.46 -0.26 -0.55 8.46 8.04 2ytsA11 ARG 32 HA -0.11 -0.02 0.37 -0.75 4.34 3.82 2ytsA11 ARG 32 HB2 -0.02 0.20 0.08 -0.04 1.90 2.12 2ytsA11 ARG 32 HB3 0.05 -0.04 0.10 -0.04 1.80 1.88 2ytsA11 ARG 32 HG2 0.21 -0.14 0.05 -0.04 1.67 1.75 2ytsA11 ARG 32 HG3 0.06 0.28 0.08 -0.04 1.67 2.05 2ytsA11 ARG 32 HD2 0.06 -0.09 -0.05 -0.04 3.22 3.09 2ytsA11 ARG 32 HD3 0.01 0.03 -0.04 -0.04 3.22 3.17 2ytsA11 ARG 33 H -0.16 0.28 -1.02 -0.55 8.46 7.01 2ytsA11 ARG 33 HA -0.08 0.02 0.39 -0.75 4.34 3.92 2ytsA11 ARG 33 HB2 -0.07 -0.06 0.09 -0.04 1.90 1.81 2ytsA11 ARG 33 HB3 -0.09 0.12 0.19 -0.04 1.80 1.98 2ytsA11 ARG 33 HG2 -0.14 0.08 0.14 -0.04 1.67 1.71 2ytsA11 ARG 33 HG3 -0.12 -0.01 -0.30 -0.04 1.67 1.21 2ytsA11 ARG 33 HD2 -0.07 -0.06 -0.03 -0.04 3.22 3.02 2ytsA11 ARG 33 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 2ytsA11 ILE 34 H -0.35 0.40 -0.21 -0.55 8.25 7.55 2ytsA11 ILE 34 HA -0.15 0.06 0.37 -0.75 4.18 3.71 2ytsA11 ILE 34 HB -0.19 -0.03 0.07 -0.04 1.89 1.70 2ytsA11 ILE 34 HG12 -1.08 0.24 0.07 -0.04 1.49 0.68 2ytsA11 ILE 34 HG13 -1.01 0.03 -0.40 -0.04 1.21 -0.21 2ytsA11 ILE 34 HG23 -0.22 -0.03 0.07 -0.04 0.93 0.72 2ytsA11 ILE 34 HD13 -0.30 -0.04 -0.04 -0.04 0.88 0.46 2ytsA11 HIS 35 H -0.34 0.21 -0.56 -0.55 8.41 7.18 2ytsA11 HIS 35 HA -0.04 0.09 0.65 -0.75 4.63 4.57 2ytsA11 HIS 35 HB2 -0.04 0.07 0.12 -0.04 3.26 3.38 2ytsA11 HIS 35 HB3 -0.02 -0.02 -0.05 -0.04 3.20 3.07 2ytsA11 HIS 35 HD2 -0.01 -0.07 0.01 -0.04 6.97 6.86 2ytsA11 HIS 35 HE1 0.01 0.02 -0.11 -0.04 7.75 7.62 2ytsA11 THR 36 H 0.02 0.52 0.13 -0.55 8.28 8.40 2ytsA11 THR 36 HA 0.03 -0.03 0.41 -0.75 4.39 4.04 2ytsA11 THR 36 HB -0.00 -0.03 0.03 -0.04 4.32 4.27 2ytsA11 THR 36 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2ytsA11 GLY 37 H 0.01 0.22 0.31 -0.55 8.43 8.43 2ytsA11 GLY 37 HA2 -0.00 0.06 0.43 -0.51 4.01 3.99 2ytsA11 GLY 37 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 2ytsA11 GLU 38 H 0.00 0.17 0.12 -0.55 8.60 8.35 2ytsA11 GLU 38 HA 0.00 0.19 0.72 -0.75 4.29 4.45 2ytsA11 GLU 38 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 2ytsA11 GLU 38 HB3 0.00 0.01 0.21 -0.04 1.99 2.17 2ytsA11 GLU 38 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.32 2ytsA11 GLU 38 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 2ytsA11 LYS 39 H 0.01 0.16 -0.59 -0.55 8.42 7.45 2ytsA11 LYS 39 HA 0.00 0.24 0.94 -0.75 4.32 4.76 2ytsA11 LYS 39 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 2ytsA11 LYS 39 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 2ytsA11 LYS 39 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 2ytsA11 LYS 39 HG3 0.00 0.10 -0.02 -0.04 1.46 1.50 2ytsA11 LYS 39 HD2 0.00 -0.17 -0.37 -0.04 1.69 1.11 2ytsA11 LYS 39 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 2ytsA11 LYS 39 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2ytsA11 LYS 39 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2ytsA11 PRO 40 HA 0.00 0.13 0.34 -0.51 4.44 4.40 2ytsA11 PRO 40 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 2ytsA11 PRO 40 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2ytsA11 PRO 40 HG2 0.00 0.01 -0.04 -0.04 2.03 1.96 2ytsA11 PRO 40 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2ytsA11 PRO 40 HD2 0.00 0.06 0.20 -0.04 3.68 3.91 2ytsA11 PRO 40 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2ytsA11 SER 41 H 0.01 -0.09 -0.88 -0.55 8.46 6.95 2ytsA11 SER 41 HA -0.01 -0.07 0.27 -0.75 4.49 3.93 2ytsA11 SER 41 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 2ytsA11 SER 41 HB3 0.02 0.10 -0.06 -0.04 3.93 3.94 2ytsA11 GLY 42 H -0.03 0.05 0.16 -0.55 8.43 8.06 2ytsA11 GLY 42 HA2 -0.04 0.05 0.47 -0.51 4.01 3.97 2ytsA11 GLY 42 HA3 -0.04 0.05 0.56 -0.51 4.01 4.07 2ytsA11 PRO 43 HA -0.00 0.13 0.36 -0.51 4.44 4.41 2ytsA11 PRO 43 HB2 -0.00 0.05 0.02 -0.04 2.28 2.30 2ytsA11 PRO 43 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2ytsA11 PRO 43 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.02 2ytsA11 PRO 43 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 2ytsA11 PRO 43 HD2 -0.02 0.11 0.24 -0.04 3.68 3.96 2ytsA11 PRO 43 HD3 -0.01 0.06 0.17 -0.04 3.65 3.83 2ytsA11 SER 44 H -0.01 0.01 -0.82 -0.55 8.46 7.09 2ytsA11 SER 44 HA -0.00 0.03 0.27 -0.75 4.49 4.04 2ytsA11 SER 44 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2ytsA11 SER 44 HB3 0.00 -0.00 -0.00 -0.04 3.93 3.89 2ytsA11 SER 45 H 0.00 0.13 -0.17 -0.55 8.46 7.88 2ytsA11 SER 45 HA 0.00 0.05 0.47 -0.75 4.49 4.27 2ytsA11 SER 45 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2ytsA11 SER 45 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2ytsA11 GLY 46 H 0.00 0.07 -0.15 -0.55 8.43 7.80 2ytsA11 GLY 46 HA2 -0.00 0.00 0.18 -0.51 4.01 3.68 2ytsA11 GLY 46 HA3 0.00 0.18 0.26 -0.51 4.01 3.94