============================================================================= 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 -8.907 -0.724 -0.817 -99.200 -91.000 PHE 22 1.000 -1.943 0.497 4.577 -99.200 -91.000 HIS 27 0.900 -8.037 3.364 7.068 -99.200 -91.000 HIS 31 0.900 2.297 2.359 3.831 -99.200 -91.000 HIS 35 0.900 6.562 3.453 0.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytiA1 GLY 1 HA2 -0.00 -0.06 0.18 -0.51 4.01 3.62 2ytiA1 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.62 2ytiA1 SER 2 H -0.00 0.17 0.14 -0.55 8.46 8.23 2ytiA1 SER 2 HA -0.00 0.18 0.74 -0.75 4.49 4.66 2ytiA1 SER 2 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2ytiA1 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2ytiA1 SER 3 H -0.00 0.21 0.10 -0.55 8.46 8.23 2ytiA1 SER 3 HA -0.00 0.17 0.96 -0.75 4.49 4.87 2ytiA1 SER 3 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2ytiA1 SER 3 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2ytiA1 GLY 4 H -0.00 0.20 0.07 -0.55 8.43 8.15 2ytiA1 GLY 4 HA2 -0.00 0.11 0.80 -0.51 4.01 4.41 2ytiA1 GLY 4 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2ytiA1 SER 5 H -0.00 0.16 0.16 -0.55 8.46 8.23 2ytiA1 SER 5 HA -0.00 0.06 0.43 -0.75 4.49 4.22 2ytiA1 SER 5 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2ytiA1 SER 5 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 2ytiA1 SER 6 H -0.00 0.16 0.09 -0.55 8.46 8.16 2ytiA1 SER 6 HA -0.00 0.16 0.93 -0.75 4.49 4.83 2ytiA1 SER 6 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.06 2ytiA1 SER 6 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2ytiA1 GLY 7 H -0.00 0.16 0.01 -0.55 8.43 8.04 2ytiA1 GLY 7 HA2 -0.01 0.16 0.65 -0.51 4.01 4.30 2ytiA1 GLY 7 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 2ytiA1 THR 8 H -0.01 0.18 0.08 -0.55 8.28 7.98 2ytiA1 THR 8 HA -0.01 0.15 0.94 -0.75 4.39 4.72 2ytiA1 THR 8 HB -0.01 0.00 0.19 -0.04 4.32 4.46 2ytiA1 THR 8 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.11 2ytiA1 GLY 9 H -0.01 0.15 0.00 -0.55 8.43 8.03 2ytiA1 GLY 9 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 2ytiA1 GLY 9 HA3 -0.02 0.13 0.54 -0.51 4.01 4.15 2ytiA1 GLU 10 H 0.00 0.12 0.11 -0.55 8.60 8.28 2ytiA1 GLU 10 HA 0.01 0.21 0.91 -0.75 4.29 4.67 2ytiA1 GLU 10 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 2ytiA1 GLU 10 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 2ytiA1 GLU 10 HG2 0.02 0.00 -0.29 -0.04 2.34 2.03 2ytiA1 GLU 10 HG3 0.01 0.04 -0.03 -0.04 2.34 2.33 2ytiA1 LYS 11 H 0.04 0.31 0.16 -0.55 8.42 8.38 2ytiA1 LYS 11 HA 0.08 0.23 0.80 -0.75 4.32 4.67 2ytiA1 LYS 11 HB2 0.11 -0.04 -0.05 -0.04 1.87 1.86 2ytiA1 LYS 11 HB3 0.23 -0.00 0.07 -0.04 1.79 2.05 2ytiA1 LYS 11 HG2 0.04 -0.08 -0.69 -0.04 1.46 0.70 2ytiA1 LYS 11 HG3 0.06 0.04 -0.13 -0.04 1.46 1.38 2ytiA1 LYS 11 HD2 0.12 -0.02 0.09 -0.04 1.69 1.84 2ytiA1 LYS 11 HD3 0.06 0.17 0.14 -0.04 1.68 2.00 2ytiA1 LYS 11 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 2ytiA1 LYS 11 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 2ytiA1 PRO 12 HA -0.05 0.13 0.43 -0.51 4.44 4.45 2ytiA1 PRO 12 HB2 -0.33 0.03 0.08 -0.04 2.28 2.01 2ytiA1 PRO 12 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 2ytiA1 PRO 12 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 2ytiA1 PRO 12 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2ytiA1 PRO 12 HD2 0.24 0.13 0.22 -0.04 3.68 4.23 2ytiA1 PRO 12 HD3 0.07 0.17 0.18 -0.04 3.65 4.03 2ytiA1 TYR 13 H 0.25 0.04 -0.81 -0.55 8.29 7.22 2ytiA1 TYR 13 HA 0.07 0.23 0.74 -0.75 4.56 4.85 2ytiA1 TYR 13 HB2 0.13 0.16 -0.18 -0.04 3.06 3.13 2ytiA1 TYR 13 HB3 0.14 -0.07 -0.10 -0.04 2.98 2.90 2ytiA1 TYR 13 HD2 0.03 -0.04 -0.18 -0.04 7.15 6.92 2ytiA1 TYR 13 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.74 2ytiA1 LYS 14 H 0.09 0.25 -0.30 -0.55 8.42 7.91 2ytiA1 LYS 14 HA 0.13 0.13 0.90 -0.75 4.32 4.72 2ytiA1 LYS 14 HB2 0.05 -0.11 0.13 -0.04 1.87 1.90 2ytiA1 LYS 14 HB3 0.05 0.01 0.18 -0.04 1.79 1.99 2ytiA1 LYS 14 HG2 0.05 0.12 -0.28 -0.04 1.46 1.30 2ytiA1 LYS 14 HG3 0.03 0.16 -0.17 -0.04 1.46 1.44 2ytiA1 LYS 14 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2ytiA1 LYS 14 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 2ytiA1 LYS 14 HE2 0.02 0.06 -0.02 -0.04 2.99 3.00 2ytiA1 LYS 14 HE3 0.01 0.11 -0.01 -0.04 2.99 3.05 2ytiA1 CYS 15 H 0.18 0.47 0.20 -0.55 8.50 8.81 2ytiA1 CYS 15 HA 0.18 0.08 0.38 -0.75 4.58 4.46 2ytiA1 CYS 15 HB2 0.48 0.11 0.09 -0.04 2.97 3.62 2ytiA1 CYS 15 HB3 0.28 -0.27 0.18 -0.04 2.97 3.11 2ytiA1 ASN 16 H 0.08 0.01 0.19 -0.55 8.53 8.26 2ytiA1 ASN 16 HA 0.02 0.30 0.81 -0.75 4.76 5.14 2ytiA1 ASN 16 HB2 0.01 -0.07 0.10 -0.04 2.88 2.88 2ytiA1 ASN 16 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.75 2ytiA1 ASN 16 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2ytiA1 ASN 16 HD22 0.01 0.02 -0.03 -0.04 7.74 7.69 2ytiA1 GLU 17 H -0.05 -0.08 0.13 -0.55 8.60 8.05 2ytiA1 GLU 17 HA -0.18 0.13 0.38 -0.75 4.29 3.86 2ytiA1 GLU 17 HB2 -0.80 -0.16 0.17 -0.04 2.09 1.26 2ytiA1 GLU 17 HB3 -1.39 0.10 -0.01 -0.04 1.99 0.65 2ytiA1 GLU 17 HG2 -0.16 -0.04 0.08 -0.04 2.34 2.18 2ytiA1 GLU 17 HG3 -0.22 0.02 0.07 -0.04 2.34 2.17 2ytiA1 CYS 18 H -0.01 -0.15 -0.13 -0.55 8.50 7.65 2ytiA1 CYS 18 HA 0.02 0.28 0.82 -0.75 4.58 4.94 2ytiA1 CYS 18 HB2 0.15 0.07 -0.06 -0.04 2.97 3.09 2ytiA1 CYS 18 HB3 0.28 0.04 -0.04 -0.04 2.97 3.21 2ytiA1 GLY 19 H 0.13 -0.27 -0.12 -0.55 8.43 7.63 2ytiA1 GLY 19 HA2 0.04 0.34 0.16 -0.51 4.01 4.03 2ytiA1 GLY 19 HA3 0.02 0.24 0.86 -0.51 4.01 4.63 2ytiA1 LYS 20 H 0.11 -0.23 0.10 -0.55 8.42 7.85 2ytiA1 LYS 20 HA -0.13 0.21 0.60 -0.75 4.32 4.24 2ytiA1 LYS 20 HB2 -0.08 -0.05 0.08 -0.04 1.87 1.77 2ytiA1 LYS 20 HB3 -0.38 -0.02 -0.00 -0.04 1.79 1.35 2ytiA1 LYS 20 HG2 -0.85 0.11 0.09 -0.04 1.46 0.77 2ytiA1 LYS 20 HG3 -0.26 0.05 0.10 -0.04 1.46 1.31 2ytiA1 LYS 20 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 2ytiA1 LYS 20 HD3 -0.38 -0.03 0.01 -0.04 1.68 1.24 2ytiA1 LYS 20 HE2 -0.19 0.01 0.03 -0.04 2.99 2.79 2ytiA1 LYS 20 HE3 -0.20 0.02 0.04 -0.04 2.99 2.81 2ytiA1 VAL 21 H -0.45 0.20 0.20 -0.55 8.24 7.64 2ytiA1 VAL 21 HA -0.07 0.16 0.91 -0.75 4.13 4.37 2ytiA1 VAL 21 HB -0.16 -0.03 0.05 -0.04 2.12 1.94 2ytiA1 VAL 21 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2ytiA1 VAL 21 HG23 -0.05 0.07 -0.10 -0.04 0.95 0.82 2ytiA1 PHE 22 H 0.15 0.24 -0.01 -0.55 8.34 8.16 2ytiA1 PHE 22 HA 0.00 0.18 0.75 -0.75 4.62 4.80 2ytiA1 PHE 22 HB2 0.08 0.11 -0.09 -0.04 3.15 3.22 2ytiA1 PHE 22 HB3 0.07 -0.21 0.06 -0.04 3.06 2.94 2ytiA1 PHE 22 HD2 0.02 0.10 -0.09 -0.04 7.28 7.27 2ytiA1 PHE 22 HE2 -0.22 -0.06 -0.05 -0.04 7.38 7.01 2ytiA1 PHE 22 HZ -0.90 -0.03 -0.00 -0.04 7.32 6.35 2ytiA1 THR 23 H 0.22 0.04 0.15 -0.55 8.28 8.14 2ytiA1 THR 23 HA -0.12 0.24 0.90 -0.75 4.39 4.66 2ytiA1 THR 23 HB 0.06 -0.05 0.08 -0.04 4.32 4.37 2ytiA1 THR 23 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 2ytiA1 GLN 24 H 0.02 -0.00 0.17 -0.55 8.47 8.10 2ytiA1 GLN 24 HA -0.46 0.28 0.92 -0.75 4.36 4.34 2ytiA1 GLN 24 HB2 -0.44 0.09 0.05 -0.04 2.15 1.80 2ytiA1 GLN 24 HB3 -1.35 -0.15 0.06 -0.04 2.02 0.54 2ytiA1 GLN 24 HG2 -0.34 0.09 0.04 -0.04 2.40 2.14 2ytiA1 GLN 24 HG3 -0.31 -0.19 0.05 -0.04 2.39 1.91 2ytiA1 GLN 24 HE21 -0.10 -0.17 0.14 -0.04 6.97 6.80 2ytiA1 GLN 24 HE22 -0.07 0.12 0.09 -0.04 7.69 7.78 2ytiA1 ASN 25 H -0.13 0.24 0.14 -0.55 8.53 8.23 2ytiA1 ASN 25 HA 0.27 0.14 0.35 -0.75 4.76 4.77 2ytiA1 ASN 25 HB2 0.24 0.11 0.13 -0.04 2.88 3.32 2ytiA1 ASN 25 HB3 0.03 -0.06 0.18 -0.04 2.79 2.89 2ytiA1 ASN 25 HD21 0.08 0.05 0.02 -0.04 7.03 7.14 2ytiA1 ASN 25 HD22 0.03 0.05 -0.01 -0.04 7.74 7.76 2ytiA1 SER 26 H -0.12 0.14 -0.05 -0.55 8.46 7.89 2ytiA1 SER 26 HA -0.04 0.08 0.34 -0.75 4.49 4.12 2ytiA1 SER 26 HB2 -0.02 0.09 -0.02 -0.04 3.95 3.97 2ytiA1 SER 26 HB3 -0.06 0.06 0.10 -0.04 3.93 3.99 2ytiA1 HIS 27 H -0.32 0.02 -0.38 -0.55 8.41 7.18 2ytiA1 HIS 27 HA -0.13 0.06 0.34 -0.75 4.63 4.15 2ytiA1 HIS 27 HB2 -0.05 0.09 0.12 -0.04 3.26 3.38 2ytiA1 HIS 27 HB3 0.03 0.05 0.09 -0.04 3.20 3.32 2ytiA1 HIS 27 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.86 2ytiA1 HIS 27 HE1 -0.02 0.06 0.02 -0.04 7.75 7.77 2ytiA1 LEU 28 H -0.16 0.39 -0.34 -0.55 8.37 7.71 2ytiA1 LEU 28 HA -1.29 0.06 0.55 -0.75 4.35 2.91 2ytiA1 LEU 28 HB2 0.10 0.07 0.03 -0.04 1.64 1.80 2ytiA1 LEU 28 HB3 0.05 0.08 0.22 -0.04 1.64 1.95 2ytiA1 LEU 28 HG 0.04 -0.00 -0.31 -0.04 1.64 1.33 2ytiA1 LEU 28 HD13 0.23 -0.02 -0.20 -0.04 0.93 0.91 2ytiA1 LEU 28 HD23 0.16 -0.01 -0.15 -0.04 0.89 0.85 2ytiA1 ALA 29 H -0.05 0.61 0.14 -0.55 8.40 8.56 2ytiA1 ALA 29 HA -0.00 0.01 0.34 -0.75 4.34 3.94 2ytiA1 ALA 29 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2ytiA1 ARG 30 H -0.06 0.59 -0.15 -0.55 8.46 8.29 2ytiA1 ARG 30 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2ytiA1 ARG 30 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 2ytiA1 ARG 30 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 2ytiA1 ARG 30 HG2 -0.08 0.13 0.05 -0.04 1.67 1.73 2ytiA1 ARG 30 HG3 -0.03 0.04 -0.19 -0.04 1.67 1.45 2ytiA1 ARG 30 HD2 0.04 -0.07 -0.11 -0.04 3.22 3.03 2ytiA1 ARG 30 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2ytiA1 HIS 31 H -0.10 0.31 -0.39 -0.55 8.41 7.68 2ytiA1 HIS 31 HA -0.05 0.01 0.46 -0.75 4.63 4.30 2ytiA1 HIS 31 HB2 -0.10 0.00 0.18 -0.04 3.26 3.31 2ytiA1 HIS 31 HB3 -0.49 0.21 0.33 -0.04 3.20 3.22 2ytiA1 HIS 31 HD2 0.24 -0.00 -0.05 -0.04 6.97 7.12 2ytiA1 HIS 31 HE1 0.16 0.02 -0.03 -0.04 7.75 7.86 2ytiA1 ARG 32 H 0.01 0.63 -0.02 -0.55 8.46 8.53 2ytiA1 ARG 32 HA -0.02 -0.10 0.37 -0.75 4.34 3.83 2ytiA1 ARG 32 HB2 0.02 0.27 0.13 -0.04 1.90 2.28 2ytiA1 ARG 32 HB3 0.07 -0.05 0.08 -0.04 1.80 1.86 2ytiA1 ARG 32 HG2 0.19 -0.17 0.07 -0.04 1.67 1.72 2ytiA1 ARG 32 HG3 0.18 0.10 -0.00 -0.04 1.67 1.91 2ytiA1 ARG 32 HD2 0.09 -0.03 -0.07 -0.04 3.22 3.17 2ytiA1 ARG 32 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 2ytiA1 GLY 33 H -0.10 0.33 -0.90 -0.55 8.43 7.21 2ytiA1 GLY 33 HA2 -0.05 0.04 0.40 -0.51 4.01 3.90 2ytiA1 GLY 33 HA3 -0.07 0.10 0.31 -0.51 4.01 3.84 2ytiA1 ILE 34 H -0.27 0.59 -0.12 -0.55 8.25 7.89 2ytiA1 ILE 34 HA -0.14 0.01 0.31 -0.75 4.18 3.61 2ytiA1 ILE 34 HB -0.22 -0.05 0.06 -0.04 1.89 1.64 2ytiA1 ILE 34 HG12 -1.01 0.18 0.05 -0.04 1.49 0.68 2ytiA1 ILE 34 HG13 -1.16 0.01 -0.30 -0.04 1.21 -0.28 2ytiA1 ILE 34 HG23 -0.17 -0.02 0.11 -0.04 0.93 0.81 2ytiA1 ILE 34 HD13 -0.39 -0.04 -0.04 -0.04 0.88 0.37 2ytiA1 HIS 35 H -0.35 0.29 -0.42 -0.55 8.41 7.39 2ytiA1 HIS 35 HA -0.03 0.07 0.60 -0.75 4.63 4.51 2ytiA1 HIS 35 HB2 -0.04 0.10 0.14 -0.04 3.26 3.42 2ytiA1 HIS 35 HB3 -0.02 -0.03 0.05 -0.04 3.20 3.16 2ytiA1 HIS 35 HD2 -0.01 0.08 -0.08 -0.04 6.97 6.91 2ytiA1 HIS 35 HE1 0.12 -0.13 -0.02 -0.04 7.75 7.68 2ytiA1 THR 36 H 0.02 0.37 0.02 -0.55 8.28 8.15 2ytiA1 THR 36 HA 0.03 0.07 0.70 -0.75 4.39 4.43 2ytiA1 THR 36 HB 0.01 -0.01 0.04 -0.04 4.32 4.32 2ytiA1 THR 36 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2ytiA1 GLY 37 H 0.01 0.27 0.03 -0.55 8.43 8.19 2ytiA1 GLY 37 HA2 -0.01 0.06 0.58 -0.51 4.01 4.13 2ytiA1 GLY 37 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2ytiA1 GLU 38 H -0.00 0.14 0.11 -0.55 8.60 8.29 2ytiA1 GLU 38 HA -0.00 0.01 0.40 -0.75 4.29 3.94 2ytiA1 GLU 38 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 2ytiA1 GLU 38 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2ytiA1 GLU 38 HG2 0.01 0.02 -0.17 -0.04 2.34 2.15 2ytiA1 GLU 38 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 2ytiA1 LYS 39 H 0.00 0.07 0.19 -0.55 8.42 8.13 2ytiA1 LYS 39 HA 0.00 0.26 0.91 -0.75 4.32 4.74 2ytiA1 LYS 39 HB2 0.00 0.04 0.01 -0.04 1.87 1.88 2ytiA1 LYS 39 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2ytiA1 LYS 39 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2ytiA1 LYS 39 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.32 2ytiA1 LYS 39 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 2ytiA1 LYS 39 HD3 0.00 0.02 -0.02 -0.04 1.68 1.63 2ytiA1 LYS 39 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2ytiA1 LYS 39 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 2ytiA1 PRO 40 HA 0.00 -0.00 0.47 -0.51 4.44 4.40 2ytiA1 PRO 40 HB2 0.00 0.10 0.05 -0.04 2.28 2.39 2ytiA1 PRO 40 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2ytiA1 PRO 40 HG2 0.00 -0.05 0.14 -0.04 2.03 2.08 2ytiA1 PRO 40 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2ytiA1 PRO 40 HD2 0.00 0.05 0.22 -0.04 3.68 3.90 2ytiA1 PRO 40 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 2ytiA1 SER 41 H 0.00 0.08 0.25 -0.55 8.46 8.25 2ytiA1 SER 41 HA 0.00 0.02 0.35 -0.75 4.49 4.11 2ytiA1 SER 41 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 2ytiA1 SER 41 HB3 0.00 0.03 0.18 -0.04 3.93 4.10 2ytiA1 GLY 42 H 0.00 0.04 0.15 -0.55 8.43 8.07 2ytiA1 GLY 42 HA2 0.00 0.03 0.40 -0.51 4.01 3.94 2ytiA1 GLY 42 HA3 0.00 0.10 0.53 -0.51 4.01 4.14 2ytiA1 PRO 43 HA 0.00 0.07 0.30 -0.51 4.44 4.30 2ytiA1 PRO 43 HB2 0.00 0.09 -0.00 -0.04 2.28 2.33 2ytiA1 PRO 43 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2ytiA1 PRO 43 HG2 0.00 0.07 -0.04 -0.04 2.03 2.02 2ytiA1 PRO 43 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2ytiA1 PRO 43 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2ytiA1 PRO 43 HD3 0.00 0.10 0.17 -0.04 3.65 3.87 2ytiA1 SER 44 H 0.00 0.04 -0.86 -0.55 8.46 7.09 2ytiA1 SER 44 HA 0.00 -0.01 0.26 -0.75 4.49 3.99 2ytiA1 SER 44 HB2 0.00 0.05 0.04 -0.04 3.95 3.99 2ytiA1 SER 44 HB3 0.00 0.03 -0.06 -0.04 3.93 3.87 2ytiA1 SER 45 H 0.00 0.10 -0.51 -0.55 8.46 7.50 2ytiA1 SER 45 HA 0.00 0.21 0.96 -0.75 4.49 4.90 2ytiA1 SER 45 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2ytiA1 SER 45 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.85 2ytiA1 GLY 46 H 0.00 0.11 0.00 -0.55 8.43 7.99 2ytiA1 GLY 46 HA2 0.00 0.02 0.18 -0.51 4.01 3.70 2ytiA1 GLY 46 HA3 0.00 0.11 0.20 -0.51 4.01 3.81