============================================================================= 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 3.170 -7.008 -10.156 -99.200 -91.000 PHE 22 1.000 1.799 -3.560 -2.012 -99.200 -91.000 HIS 27 0.900 -3.033 -7.973 -2.518 -99.200 -91.000 HIS 31 0.900 0.075 1.145 -1.270 -99.200 -91.000 HIS 35 0.900 1.060 6.300 -2.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA5 GLY 1 HA2 -0.00 -0.14 0.22 -0.51 4.01 3.58 2ytsA5 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.60 2ytsA5 SER 2 H -0.00 0.04 0.10 -0.55 8.46 8.05 2ytsA5 SER 2 HA 0.00 0.20 0.67 -0.75 4.49 4.60 2ytsA5 SER 2 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2ytsA5 SER 2 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 2ytsA5 SER 3 H -0.00 0.02 0.16 -0.55 8.46 8.10 2ytsA5 SER 3 HA -0.00 0.24 0.87 -0.75 4.49 4.84 2ytsA5 SER 3 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2ytsA5 SER 3 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2ytsA5 GLY 4 H -0.00 -0.17 0.01 -0.55 8.43 7.72 2ytsA5 GLY 4 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2ytsA5 GLY 4 HA3 -0.00 0.15 0.44 -0.51 4.01 4.09 2ytsA5 SER 5 H -0.00 0.20 0.12 -0.55 8.46 8.23 2ytsA5 SER 5 HA -0.01 0.12 0.64 -0.75 4.49 4.49 2ytsA5 SER 5 HB2 -0.00 -0.07 -0.04 -0.04 3.95 3.80 2ytsA5 SER 5 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 2ytsA5 SER 6 H -0.01 0.26 0.19 -0.55 8.46 8.36 2ytsA5 SER 6 HA -0.01 0.17 0.71 -0.75 4.49 4.61 2ytsA5 SER 6 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 2ytsA5 SER 6 HB3 -0.01 -0.09 0.12 -0.04 3.93 3.91 2ytsA5 GLY 7 H -0.01 0.08 0.10 -0.55 8.43 8.05 2ytsA5 GLY 7 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.86 2ytsA5 GLY 7 HA3 -0.01 0.24 0.86 -0.51 4.01 4.58 2ytsA5 THR 8 H -0.01 0.17 0.19 -0.55 8.28 8.07 2ytsA5 THR 8 HA -0.02 0.25 0.89 -0.75 4.39 4.76 2ytsA5 THR 8 HB -0.01 0.02 -0.09 -0.04 4.32 4.20 2ytsA5 THR 8 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2ytsA5 GLY 9 H -0.02 0.24 0.05 -0.55 8.43 8.15 2ytsA5 GLY 9 HA2 -0.02 0.12 0.78 -0.51 4.01 4.38 2ytsA5 GLY 9 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 2ytsA5 GLU 10 H -0.02 0.18 -0.00 -0.55 8.60 8.21 2ytsA5 GLU 10 HA -0.02 0.22 0.67 -0.75 4.29 4.40 2ytsA5 GLU 10 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2ytsA5 GLU 10 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.07 2ytsA5 GLU 10 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2ytsA5 GLU 10 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2ytsA5 LYS 11 H -0.02 0.16 -0.72 -0.55 8.42 7.28 2ytsA5 LYS 11 HA -0.03 0.08 0.46 -0.75 4.32 4.08 2ytsA5 LYS 11 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.74 2ytsA5 LYS 11 HB3 0.03 0.29 0.09 -0.04 1.79 2.16 2ytsA5 LYS 11 HG2 -0.02 -0.14 -0.13 -0.04 1.46 1.13 2ytsA5 LYS 11 HG3 -0.03 -0.02 -0.17 -0.04 1.46 1.20 2ytsA5 LYS 11 HD2 0.02 0.05 -0.14 -0.04 1.69 1.58 2ytsA5 LYS 11 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.53 2ytsA5 LYS 11 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.84 2ytsA5 LYS 11 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 2ytsA5 PRO 12 HA -0.17 0.11 0.43 -0.51 4.44 4.30 2ytsA5 PRO 12 HB2 -0.86 -0.01 -0.02 -0.04 2.28 1.35 2ytsA5 PRO 12 HB3 -0.27 0.04 0.12 -0.04 2.02 1.87 2ytsA5 PRO 12 HG2 -0.28 -0.07 0.13 -0.04 2.03 1.77 2ytsA5 PRO 12 HG3 -0.16 0.05 0.14 -0.04 2.03 2.02 2ytsA5 PRO 12 HD2 -0.01 0.19 0.32 -0.04 3.68 4.13 2ytsA5 PRO 12 HD3 -0.07 0.16 0.25 -0.04 3.65 3.96 2ytsA5 TYR 13 H -0.06 0.21 -0.04 -0.55 8.29 7.86 2ytsA5 TYR 13 HA 0.06 0.18 0.81 -0.75 4.56 4.86 2ytsA5 TYR 13 HB2 0.14 -0.07 -0.10 -0.04 3.06 2.99 2ytsA5 TYR 13 HB3 0.11 -0.01 -0.07 -0.04 2.98 2.97 2ytsA5 TYR 13 HD2 0.05 0.03 -0.28 -0.04 7.15 6.91 2ytsA5 TYR 13 HE2 0.01 0.07 -0.04 -0.04 6.85 6.85 2ytsA5 ILE 14 H 0.16 0.27 0.08 -0.55 8.25 8.20 2ytsA5 ILE 14 HA 0.12 0.19 0.98 -0.75 4.18 4.72 2ytsA5 ILE 14 HB 0.04 0.01 -0.01 -0.04 1.89 1.90 2ytsA5 ILE 14 HG12 -0.00 -0.10 -0.13 -0.04 1.49 1.22 2ytsA5 ILE 14 HG13 0.04 -0.08 -0.96 -0.04 1.21 0.16 2ytsA5 ILE 14 HG23 0.01 0.02 -0.24 -0.04 0.93 0.67 2ytsA5 ILE 14 HD13 -0.01 0.07 -0.08 -0.04 0.88 0.82 2ytsA5 CYS 15 H 0.19 0.68 0.29 -0.55 8.50 9.11 2ytsA5 CYS 15 HA 0.18 0.06 0.49 -0.75 4.58 4.55 2ytsA5 CYS 15 HB2 0.39 0.11 0.16 -0.04 2.97 3.60 2ytsA5 CYS 15 HB3 0.22 -0.31 0.20 -0.04 2.97 3.04 2ytsA5 ASN 16 H 0.08 0.08 0.25 -0.55 8.53 8.40 2ytsA5 ASN 16 HA 0.03 0.27 0.81 -0.75 4.76 5.12 2ytsA5 ASN 16 HB2 0.01 0.06 0.07 -0.04 2.88 2.98 2ytsA5 ASN 16 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2ytsA5 ASN 16 HD21 0.05 0.04 0.06 -0.04 7.03 7.14 2ytsA5 ASN 16 HD22 0.03 0.02 0.03 -0.04 7.74 7.77 2ytsA5 GLU 17 H -0.02 -0.10 0.11 -0.55 8.60 8.05 2ytsA5 GLU 17 HA -0.15 0.16 0.43 -0.75 4.29 3.97 2ytsA5 GLU 17 HB2 -0.88 -0.11 0.09 -0.04 2.09 1.16 2ytsA5 GLU 17 HB3 -0.91 0.12 0.01 -0.04 1.99 1.17 2ytsA5 GLU 17 HG2 -0.20 0.07 0.05 -0.04 2.34 2.22 2ytsA5 GLU 17 HG3 -0.13 0.05 0.04 -0.04 2.34 2.26 2ytsA5 CYS 18 H 0.02 -0.23 -0.24 -0.55 8.50 7.51 2ytsA5 CYS 18 HA 0.02 0.30 0.83 -0.75 4.58 4.97 2ytsA5 CYS 18 HB2 0.14 0.07 -0.12 -0.04 2.97 3.02 2ytsA5 CYS 18 HB3 0.26 0.06 -0.15 -0.04 2.97 3.09 2ytsA5 GLY 19 H 0.09 -0.26 -0.16 -0.55 8.43 7.56 2ytsA5 GLY 19 HA2 0.02 0.29 0.24 -0.51 4.01 4.05 2ytsA5 GLY 19 HA3 0.01 0.24 0.86 -0.51 4.01 4.61 2ytsA5 LYS 20 H 0.04 -0.01 0.15 -0.55 8.42 8.04 2ytsA5 LYS 20 HA -0.18 0.26 0.95 -0.75 4.32 4.59 2ytsA5 LYS 20 HB2 -0.12 -0.14 0.05 -0.04 1.87 1.62 2ytsA5 LYS 20 HB3 -0.76 0.06 -0.09 -0.04 1.79 0.96 2ytsA5 LYS 20 HG2 -0.13 0.11 -0.06 -0.04 1.46 1.34 2ytsA5 LYS 20 HG3 0.01 -0.04 -0.28 -0.04 1.46 1.11 2ytsA5 LYS 20 HD2 0.04 0.05 -0.08 -0.04 1.69 1.65 2ytsA5 LYS 20 HD3 -0.13 -0.05 -0.08 -0.04 1.68 1.38 2ytsA5 LYS 20 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2ytsA5 LYS 20 HE3 -0.44 0.01 -0.05 -0.04 2.99 2.48 2ytsA5 SER 21 H -0.32 0.21 0.15 -0.55 8.46 7.96 2ytsA5 SER 21 HA -0.11 0.19 0.99 -0.75 4.49 4.80 2ytsA5 SER 21 HB2 -0.14 -0.02 0.10 -0.04 3.95 3.84 2ytsA5 SER 21 HB3 -0.07 0.03 0.02 -0.04 3.93 3.87 2ytsA5 PHE 22 H 0.13 0.85 0.37 -0.55 8.34 9.13 2ytsA5 PHE 22 HA 0.05 0.21 0.90 -0.75 4.62 5.02 2ytsA5 PHE 22 HB2 0.10 0.03 -0.04 -0.04 3.15 3.20 2ytsA5 PHE 22 HB3 0.09 -0.21 0.13 -0.04 3.06 3.02 2ytsA5 PHE 22 HD2 0.06 -0.01 -0.10 -0.04 7.28 7.18 2ytsA5 PHE 22 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.05 2ytsA5 PHE 22 HZ -0.73 0.04 -0.11 -0.04 7.32 6.48 2ytsA5 ILE 23 H 0.23 0.04 0.21 -0.55 8.25 8.17 2ytsA5 ILE 23 HA 0.15 0.24 0.98 -0.75 4.18 4.79 2ytsA5 ILE 23 HB 0.05 0.04 0.11 -0.04 1.89 2.05 2ytsA5 ILE 23 HG12 -0.04 0.00 -0.26 -0.04 1.49 1.15 2ytsA5 ILE 23 HG13 0.00 0.06 -0.01 -0.04 1.21 1.22 2ytsA5 ILE 23 HG23 0.05 0.00 -0.15 -0.04 0.93 0.78 2ytsA5 ILE 23 HD13 0.03 -0.04 0.11 -0.04 0.88 0.95 2ytsA5 GLN 24 H 0.03 -0.03 0.17 -0.55 8.47 8.10 2ytsA5 GLN 24 HA -0.03 0.26 0.96 -0.75 4.36 4.80 2ytsA5 GLN 24 HB2 -0.35 0.13 0.07 -0.04 2.15 1.96 2ytsA5 GLN 24 HB3 -0.59 -0.08 0.19 -0.04 2.02 1.49 2ytsA5 GLN 24 HG2 -0.20 0.08 0.03 -0.04 2.40 2.27 2ytsA5 GLN 24 HG3 -0.14 -0.30 -0.02 -0.04 2.39 1.88 2ytsA5 GLN 24 HE21 -0.06 -0.12 0.07 -0.04 6.97 6.82 2ytsA5 GLN 24 HE22 -0.03 0.10 0.05 -0.04 7.69 7.77 2ytsA5 LYS 25 H -0.20 0.29 0.16 -0.55 8.42 8.11 2ytsA5 LYS 25 HA -1.32 0.09 0.32 -0.75 4.32 2.65 2ytsA5 LYS 25 HB2 -0.46 0.08 0.13 -0.04 1.87 1.58 2ytsA5 LYS 25 HB3 -0.24 0.00 0.07 -0.04 1.79 1.58 2ytsA5 LYS 25 HG2 -0.33 -0.03 -0.04 -0.04 1.46 1.02 2ytsA5 LYS 25 HG3 -0.60 0.04 0.02 -0.04 1.46 0.88 2ytsA5 LYS 25 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 2ytsA5 LYS 25 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2ytsA5 LYS 25 HE2 0.19 0.02 -0.00 -0.04 2.99 3.16 2ytsA5 LYS 25 HE3 0.15 -0.01 0.02 -0.04 2.99 3.10 2ytsA5 SER 26 H -0.16 0.08 -0.19 -0.55 8.46 7.65 2ytsA5 SER 26 HA -0.09 0.13 0.37 -0.75 4.49 4.14 2ytsA5 SER 26 HB2 -0.04 0.06 0.06 -0.04 3.95 3.99 2ytsA5 SER 26 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2ytsA5 HIS 27 H -0.00 0.03 -0.29 -0.55 8.41 7.61 2ytsA5 HIS 27 HA -0.18 0.11 0.34 -0.75 4.63 4.14 2ytsA5 HIS 27 HB2 -0.14 0.08 0.21 -0.04 3.26 3.38 2ytsA5 HIS 27 HB3 -0.38 0.05 -0.02 -0.04 3.20 2.81 2ytsA5 HIS 27 HD2 -0.06 -0.06 -0.04 -0.04 6.97 6.76 2ytsA5 HIS 27 HE1 0.04 0.05 0.02 -0.04 7.75 7.81 2ytsA5 LEU 28 H -0.24 0.40 -0.15 -0.55 8.37 7.84 2ytsA5 LEU 28 HA -0.68 0.03 0.34 -0.75 4.35 3.28 2ytsA5 LEU 28 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.59 2ytsA5 LEU 28 HB3 -0.18 0.14 0.10 -0.04 1.64 1.66 2ytsA5 LEU 28 HG 0.03 0.01 -0.34 -0.04 1.64 1.30 2ytsA5 LEU 28 HD13 0.25 -0.02 -0.14 -0.04 0.93 0.98 2ytsA5 LEU 28 HD23 0.11 0.00 -0.09 -0.04 0.89 0.87 2ytsA5 ASN 29 H -0.15 0.49 -0.17 -0.55 8.53 8.15 2ytsA5 ASN 29 HA -0.04 0.01 0.44 -0.75 4.76 4.42 2ytsA5 ASN 29 HB2 -0.09 0.04 0.12 -0.04 2.88 2.91 2ytsA5 ASN 29 HB3 -0.07 0.08 0.07 -0.04 2.79 2.83 2ytsA5 ASN 29 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.90 2ytsA5 ASN 29 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 2ytsA5 ARG 30 H -0.11 0.51 -0.29 -0.55 8.46 8.02 2ytsA5 ARG 30 HA -0.07 0.07 0.53 -0.75 4.34 4.11 2ytsA5 ARG 30 HB2 -0.07 -0.06 0.06 -0.04 1.90 1.79 2ytsA5 ARG 30 HB3 -0.12 0.05 0.14 -0.04 1.80 1.83 2ytsA5 ARG 30 HG2 -0.12 0.02 -0.14 -0.04 1.67 1.38 2ytsA5 ARG 30 HG3 -0.08 -0.00 0.13 -0.04 1.67 1.67 2ytsA5 ARG 30 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 2ytsA5 ARG 30 HD3 -0.13 -0.06 -0.04 -0.04 3.22 2.94 2ytsA5 HIS 31 H -0.09 0.26 -0.47 -0.55 8.41 7.57 2ytsA5 HIS 31 HA -0.14 0.18 0.85 -0.75 4.63 4.76 2ytsA5 HIS 31 HB2 -0.25 -0.00 0.01 -0.04 3.26 2.98 2ytsA5 HIS 31 HB3 -0.39 0.06 0.18 -0.04 3.20 3.00 2ytsA5 HIS 31 HD2 0.17 -0.02 -0.12 -0.04 6.97 6.95 2ytsA5 HIS 31 HE1 0.11 0.05 -0.08 -0.04 7.75 7.79 2ytsA5 ARG 32 H 0.02 0.72 0.19 -0.55 8.46 8.85 2ytsA5 ARG 32 HA 0.10 -0.06 0.36 -0.75 4.34 3.98 2ytsA5 ARG 32 HB2 0.02 0.13 0.16 -0.04 1.90 2.16 2ytsA5 ARG 32 HB3 0.07 -0.02 0.07 -0.04 1.80 1.88 2ytsA5 ARG 32 HG2 0.21 -0.13 0.11 -0.04 1.67 1.82 2ytsA5 ARG 32 HG3 0.16 0.10 0.07 -0.04 1.67 1.96 2ytsA5 ARG 32 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 2ytsA5 ARG 32 HD3 0.05 0.05 -0.01 -0.04 3.22 3.26 2ytsA5 ARG 33 H -0.13 0.08 -1.09 -0.55 8.46 6.77 2ytsA5 ARG 33 HA -0.06 0.02 0.38 -0.75 4.34 3.92 2ytsA5 ARG 33 HB2 -0.07 0.02 -0.01 -0.04 1.90 1.80 2ytsA5 ARG 33 HB3 -0.07 0.00 -0.00 -0.04 1.80 1.69 2ytsA5 ARG 33 HG2 -0.13 0.15 -0.13 -0.04 1.67 1.51 2ytsA5 ARG 33 HG3 -0.14 0.06 -0.17 -0.04 1.67 1.37 2ytsA5 ARG 33 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2ytsA5 ARG 33 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.03 2ytsA5 ILE 34 H -0.35 0.51 -0.08 -0.55 8.25 7.78 2ytsA5 ILE 34 HA -0.19 0.04 0.30 -0.75 4.18 3.58 2ytsA5 ILE 34 HB -0.27 -0.03 0.07 -0.04 1.89 1.62 2ytsA5 ILE 34 HG12 -1.34 0.12 -0.03 -0.04 1.49 0.20 2ytsA5 ILE 34 HG13 -1.21 0.05 -0.42 -0.04 1.21 -0.40 2ytsA5 ILE 34 HG23 -0.33 -0.04 0.13 -0.04 0.93 0.65 2ytsA5 ILE 34 HD13 -0.45 -0.05 -0.08 -0.04 0.88 0.26 2ytsA5 HIS 35 H -0.39 0.10 -0.74 -0.55 8.41 6.84 2ytsA5 HIS 35 HA -0.04 0.09 0.62 -0.75 4.63 4.55 2ytsA5 HIS 35 HB2 -0.03 -0.00 0.17 -0.04 3.26 3.35 2ytsA5 HIS 35 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.10 2ytsA5 HIS 35 HD2 -0.02 -0.04 0.08 -0.04 6.97 6.95 2ytsA5 HIS 35 HE1 0.07 0.02 -0.17 -0.04 7.75 7.62 2ytsA5 THR 36 H 0.07 0.24 0.13 -0.55 8.28 8.16 2ytsA5 THR 36 HA 0.03 -0.17 0.37 -0.75 4.39 3.86 2ytsA5 THR 36 HB 0.00 -0.08 0.04 -0.04 4.32 4.25 2ytsA5 THR 36 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 2ytsA5 GLY 37 H 0.01 -0.07 0.17 -0.55 8.43 8.00 2ytsA5 GLY 37 HA2 0.00 -0.15 0.46 -0.51 4.01 3.81 2ytsA5 GLY 37 HA3 -0.00 0.04 0.36 -0.51 4.01 3.89 2ytsA5 GLU 38 H 0.00 -0.01 0.15 -0.55 8.60 8.20 2ytsA5 GLU 38 HA 0.00 -0.05 0.34 -0.75 4.29 3.82 2ytsA5 GLU 38 HB2 -0.01 0.30 -0.08 -0.04 2.09 2.26 2ytsA5 GLU 38 HB3 -0.01 -0.03 0.18 -0.04 1.99 2.09 2ytsA5 GLU 38 HG2 -0.01 -0.10 -0.12 -0.04 2.34 2.07 2ytsA5 GLU 38 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2ytsA5 LYS 39 H 0.01 -0.19 -0.17 -0.55 8.42 7.52 2ytsA5 LYS 39 HA 0.04 0.31 0.45 -0.75 4.32 4.36 2ytsA5 LYS 39 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 2ytsA5 LYS 39 HB3 0.02 -0.18 0.10 -0.04 1.79 1.69 2ytsA5 LYS 39 HG2 0.03 -0.04 -0.14 -0.04 1.46 1.27 2ytsA5 LYS 39 HG3 0.06 0.16 -0.07 -0.04 1.46 1.57 2ytsA5 LYS 39 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2ytsA5 LYS 39 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 2ytsA5 LYS 39 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2ytsA5 LYS 39 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2ytsA5 PRO 40 HA 0.01 0.07 0.44 -0.51 4.44 4.46 2ytsA5 PRO 40 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.23 2ytsA5 PRO 40 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2ytsA5 PRO 40 HG2 0.11 -0.06 -0.06 -0.04 2.03 1.98 2ytsA5 PRO 40 HG3 0.04 -0.00 -0.02 -0.04 2.03 2.01 2ytsA5 PRO 40 HD2 0.12 -0.06 0.21 -0.04 3.68 3.92 2ytsA5 PRO 40 HD3 0.01 0.58 0.29 -0.04 3.65 4.49 2ytsA5 SER 41 H 0.02 0.19 0.16 -0.55 8.46 8.29 2ytsA5 SER 41 HA 0.02 0.15 0.83 -0.75 4.49 4.73 2ytsA5 SER 41 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2ytsA5 SER 41 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2ytsA5 GLY 42 H 0.02 0.26 0.14 -0.55 8.43 8.30 2ytsA5 GLY 42 HA2 0.01 0.15 0.58 -0.51 4.01 4.24 2ytsA5 GLY 42 HA3 0.02 0.03 0.22 -0.51 4.01 3.78 2ytsA5 PRO 43 HA 0.01 0.08 0.45 -0.51 4.44 4.46 2ytsA5 PRO 43 HB2 0.01 0.04 0.13 -0.04 2.28 2.41 2ytsA5 PRO 43 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2ytsA5 PRO 43 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2ytsA5 PRO 43 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2ytsA5 PRO 43 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2ytsA5 PRO 43 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 2ytsA5 SER 44 H 0.01 0.31 0.33 -0.55 8.46 8.56 2ytsA5 SER 44 HA 0.01 0.01 0.46 -0.75 4.49 4.21 2ytsA5 SER 44 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 2ytsA5 SER 44 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2ytsA5 SER 45 H 0.01 0.05 0.16 -0.55 8.46 8.12 2ytsA5 SER 45 HA 0.00 0.21 0.86 -0.75 4.49 4.80 2ytsA5 SER 45 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2ytsA5 SER 45 HB3 0.00 -0.06 0.16 -0.04 3.93 3.99 2ytsA5 GLY 46 H 0.00 0.04 0.07 -0.55 8.43 8.00 2ytsA5 GLY 46 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 2ytsA5 GLY 46 HA3 0.00 0.24 0.52 -0.51 4.01 4.26