============================================================================= 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 -8.809 0.906 -0.783 -99.200 -91.000 TYR 22 0.840 -1.815 -1.173 5.105 -99.200 -91.000 PHE 26 1.000 -7.689 6.399 9.248 -99.200 -91.000 HIS 31 0.900 2.234 0.910 4.904 -99.200 -91.000 HIS 35 0.900 6.518 2.622 3.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA9 GLY 1 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.63 2yspA9 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2yspA9 SER 2 H -0.00 0.15 0.13 -0.55 8.46 8.19 2yspA9 SER 2 HA -0.00 0.18 0.88 -0.75 4.49 4.79 2yspA9 SER 2 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2yspA9 SER 2 HB3 0.00 0.04 -0.12 -0.04 3.93 3.82 2yspA9 SER 3 H -0.00 0.16 0.17 -0.55 8.46 8.23 2yspA9 SER 3 HA -0.01 0.19 0.89 -0.75 4.49 4.81 2yspA9 SER 3 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.94 2yspA9 SER 3 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2yspA9 GLY 4 H -0.02 0.05 0.15 -0.55 8.43 8.07 2yspA9 GLY 4 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 2yspA9 GLY 4 HA3 -0.03 0.21 0.83 -0.51 4.01 4.52 2yspA9 SER 5 H -0.02 0.15 0.20 -0.55 8.46 8.24 2yspA9 SER 5 HA -0.04 0.17 0.85 -0.75 4.49 4.71 2yspA9 SER 5 HB2 -0.03 -0.04 0.01 -0.04 3.95 3.85 2yspA9 SER 5 HB3 -0.03 0.11 -0.12 -0.04 3.93 3.85 2yspA9 SER 6 H -0.04 0.14 0.12 -0.55 8.46 8.13 2yspA9 SER 6 HA -0.02 0.10 0.49 -0.75 4.49 4.30 2yspA9 SER 6 HB2 -0.04 -0.07 0.09 -0.04 3.95 3.89 2yspA9 SER 6 HB3 -0.03 0.11 0.03 -0.04 3.93 4.00 2yspA9 GLY 7 H -0.02 0.05 -0.08 -0.55 8.43 7.83 2yspA9 GLY 7 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 2yspA9 GLY 7 HA3 -0.01 0.19 0.62 -0.51 4.01 4.29 2yspA9 THR 8 H -0.02 0.35 -0.49 -0.55 8.28 7.58 2yspA9 THR 8 HA -0.01 0.12 0.92 -0.75 4.39 4.66 2yspA9 THR 8 HB -0.01 -0.02 -0.00 -0.04 4.32 4.24 2yspA9 THR 8 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2yspA9 GLY 9 H -0.01 0.09 0.08 -0.55 8.43 8.04 2yspA9 GLY 9 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 2yspA9 GLY 9 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 2yspA9 GLU 10 H -0.03 0.08 0.11 -0.55 8.60 8.21 2yspA9 GLU 10 HA -0.03 0.14 0.70 -0.75 4.29 4.34 2yspA9 GLU 10 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 2yspA9 GLU 10 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 2yspA9 GLU 10 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 2yspA9 GLU 10 HG3 -0.02 -0.07 -0.09 -0.04 2.34 2.12 2yspA9 LYS 11 H -0.04 0.09 0.08 -0.55 8.42 8.00 2yspA9 LYS 11 HA -0.07 0.16 0.52 -0.75 4.32 4.18 2yspA9 LYS 11 HB2 -0.04 0.00 -0.00 -0.04 1.87 1.79 2yspA9 LYS 11 HB3 -0.03 0.03 -0.21 -0.04 1.79 1.54 2yspA9 LYS 11 HG2 -0.07 -0.08 -0.21 -0.04 1.46 1.06 2yspA9 LYS 11 HG3 -0.05 0.08 -0.13 -0.04 1.46 1.32 2yspA9 LYS 11 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.55 2yspA9 LYS 11 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 2yspA9 LYS 11 HE2 -0.07 0.04 0.03 -0.04 2.99 2.94 2yspA9 LYS 11 HE3 -0.07 0.00 0.03 -0.04 2.99 2.91 2yspA9 PRO 12 HA -0.18 0.11 0.42 -0.51 4.44 4.28 2yspA9 PRO 12 HB2 -1.07 0.01 -0.02 -0.04 2.28 1.16 2yspA9 PRO 12 HB3 -0.33 0.05 0.10 -0.04 2.02 1.80 2yspA9 PRO 12 HG2 -0.80 -0.01 0.17 -0.04 2.03 1.35 2yspA9 PRO 12 HG3 -0.35 0.07 0.08 -0.04 2.03 1.79 2yspA9 PRO 12 HD2 -0.13 0.04 0.16 -0.04 3.68 3.70 2yspA9 PRO 12 HD3 -0.14 0.23 0.21 -0.04 3.65 3.91 2yspA9 TYR 13 H -0.23 0.27 -0.00 -0.55 8.29 7.77 2yspA9 TYR 13 HA 0.05 0.21 0.94 -0.75 4.56 5.01 2yspA9 TYR 13 HB2 0.10 0.02 0.17 -0.04 3.06 3.31 2yspA9 TYR 13 HB3 0.07 0.03 0.00 -0.04 2.98 3.04 2yspA9 TYR 13 HD2 0.06 0.00 -0.24 -0.04 7.15 6.93 2yspA9 TYR 13 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 2yspA9 LYS 14 H 0.12 0.25 0.03 -0.55 8.42 8.27 2yspA9 LYS 14 HA 0.09 0.02 0.96 -0.75 4.32 4.64 2yspA9 LYS 14 HB2 0.03 0.19 0.03 -0.04 1.87 2.08 2yspA9 LYS 14 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 2yspA9 LYS 14 HG2 0.03 0.00 -0.02 -0.04 1.46 1.42 2yspA9 LYS 14 HG3 0.06 -0.07 0.08 -0.04 1.46 1.50 2yspA9 LYS 14 HD2 0.06 0.06 -0.74 -0.04 1.69 1.03 2yspA9 LYS 14 HD3 0.03 0.04 -0.14 -0.04 1.68 1.57 2yspA9 LYS 14 HE2 0.03 -0.01 -0.14 -0.04 2.99 2.84 2yspA9 LYS 14 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 2yspA9 CYS 15 H 0.11 0.72 0.23 -0.55 8.50 9.01 2yspA9 CYS 15 HA 0.15 0.06 0.62 -0.75 4.58 4.66 2yspA9 CYS 15 HB2 0.31 0.11 0.00 -0.04 2.97 3.36 2yspA9 CYS 15 HB3 0.21 -0.22 -0.10 -0.04 2.97 2.81 2yspA9 GLU 16 H 0.07 0.05 0.17 -0.55 8.60 8.35 2yspA9 GLU 16 HA 0.03 0.28 0.80 -0.75 4.29 4.63 2yspA9 GLU 16 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 2yspA9 GLU 16 HB3 0.03 0.05 -0.03 -0.04 1.99 2.01 2yspA9 GLU 16 HG2 0.03 -0.01 0.10 -0.04 2.34 2.43 2yspA9 GLU 16 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 2yspA9 LYS 17 H -0.02 -0.02 0.12 -0.55 8.42 7.95 2yspA9 LYS 17 HA -0.11 0.11 0.35 -0.75 4.32 3.92 2yspA9 LYS 17 HB2 -0.40 -0.11 0.12 -0.04 1.87 1.44 2yspA9 LYS 17 HB3 -0.60 0.09 -0.01 -0.04 1.79 1.24 2yspA9 LYS 17 HG2 -0.11 0.03 0.07 -0.04 1.46 1.41 2yspA9 LYS 17 HG3 -0.08 -0.07 0.10 -0.04 1.46 1.37 2yspA9 LYS 17 HD2 -0.27 0.04 0.04 -0.04 1.69 1.46 2yspA9 LYS 17 HD3 -0.14 0.02 0.02 -0.04 1.68 1.54 2yspA9 LYS 17 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 2yspA9 LYS 17 HE3 0.01 0.12 0.03 -0.04 2.99 3.11 2yspA9 CYS 18 H 0.00 -0.15 -0.30 -0.55 8.50 7.50 2yspA9 CYS 18 HA -0.00 0.29 0.90 -0.75 4.58 5.01 2yspA9 CYS 18 HB2 0.14 0.04 -0.01 -0.04 2.97 3.11 2yspA9 CYS 18 HB3 0.17 0.06 -0.07 -0.04 2.97 3.08 2yspA9 GLY 19 H 0.12 -0.12 -0.21 -0.55 8.43 7.66 2yspA9 GLY 19 HA2 0.03 0.29 0.29 -0.51 4.01 4.12 2yspA9 GLY 19 HA3 0.02 0.20 0.79 -0.51 4.01 4.52 2yspA9 LYS 20 H 0.07 0.05 -0.11 -0.55 8.42 7.87 2yspA9 LYS 20 HA -0.12 0.04 0.36 -0.75 4.32 3.85 2yspA9 LYS 20 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 2yspA9 LYS 20 HB3 -0.22 -0.04 -0.02 -0.04 1.79 1.47 2yspA9 LYS 20 HG2 -0.36 0.00 0.01 -0.04 1.46 1.07 2yspA9 LYS 20 HG3 -0.53 0.02 0.14 -0.04 1.46 1.06 2yspA9 LYS 20 HD2 -0.10 -0.01 0.06 -0.04 1.69 1.60 2yspA9 LYS 20 HD3 -0.05 0.01 0.03 -0.04 1.68 1.62 2yspA9 LYS 20 HE2 -0.24 -0.00 0.07 -0.04 2.99 2.78 2yspA9 LYS 20 HE3 -0.09 0.06 0.05 -0.04 2.99 2.96 2yspA9 GLY 21 H -0.31 0.11 0.23 -0.55 8.43 7.91 2yspA9 GLY 21 HA2 -0.04 0.14 1.10 -0.51 4.01 4.71 2yspA9 GLY 21 HA3 -0.14 -0.02 0.37 -0.51 4.01 3.72 2yspA9 TYR 22 H 0.08 0.48 0.21 -0.55 8.29 8.51 2yspA9 TYR 22 HA 0.02 0.07 0.62 -0.75 4.56 4.51 2yspA9 TYR 22 HB2 0.10 0.06 0.03 -0.04 3.06 3.22 2yspA9 TYR 22 HB3 0.08 -0.09 0.04 -0.04 2.98 2.96 2yspA9 TYR 22 HD2 -0.02 -0.04 -0.19 -0.04 7.15 6.85 2yspA9 TYR 22 HE2 -0.46 -0.02 -0.13 -0.04 6.85 6.19 2yspA9 ASN 23 H 0.13 0.22 0.08 -0.55 8.53 8.42 2yspA9 ASN 23 HA -0.02 0.12 0.79 -0.75 4.76 4.89 2yspA9 ASN 23 HB2 0.00 0.05 0.23 -0.04 2.88 3.12 2yspA9 ASN 23 HB3 -0.00 0.02 0.09 -0.04 2.79 2.86 2yspA9 ASN 23 HD21 0.03 0.02 0.11 -0.04 7.03 7.15 2yspA9 ASN 23 HD22 0.05 0.02 0.04 -0.04 7.74 7.80 2yspA9 SER 24 H 0.43 0.29 -0.67 -0.55 8.46 7.98 2yspA9 SER 24 HA 0.39 0.10 0.48 -0.75 4.49 4.70 2yspA9 SER 24 HB2 0.17 0.23 -0.31 -0.04 3.95 4.00 2yspA9 SER 24 HB3 0.20 -0.16 -0.03 -0.04 3.93 3.91 2yspA9 LYS 25 H 0.08 0.23 0.11 -0.55 8.42 8.28 2yspA9 LYS 25 HA -0.52 0.12 0.38 -0.75 4.32 3.55 2yspA9 LYS 25 HB2 -0.09 -0.04 0.14 -0.04 1.87 1.83 2yspA9 LYS 25 HB3 -0.24 0.08 0.03 -0.04 1.79 1.62 2yspA9 LYS 25 HG2 -1.15 0.05 0.04 -0.04 1.46 0.36 2yspA9 LYS 25 HG3 -0.31 -0.04 0.10 -0.04 1.46 1.18 2yspA9 LYS 25 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 2yspA9 LYS 25 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.60 2yspA9 LYS 25 HE2 -0.12 0.00 -0.00 -0.04 2.99 2.83 2yspA9 LYS 25 HE3 -0.25 0.01 0.00 -0.04 2.99 2.71 2yspA9 PHE 26 H 0.13 0.10 -0.08 -0.55 8.34 7.94 2yspA9 PHE 26 HA -0.06 0.10 0.33 -0.75 4.62 4.23 2yspA9 PHE 26 HB2 -0.03 0.05 0.08 -0.04 3.15 3.22 2yspA9 PHE 26 HB3 -0.01 -0.07 0.06 -0.04 3.06 3.00 2yspA9 PHE 26 HD2 -0.02 -0.03 -0.09 -0.04 7.28 7.10 2yspA9 PHE 26 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.30 2yspA9 PHE 26 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 2yspA9 ASN 27 H 0.20 0.01 -0.35 -0.55 8.53 7.85 2yspA9 ASN 27 HA -0.17 0.05 0.32 -0.75 4.76 4.20 2yspA9 ASN 27 HB2 0.13 0.04 0.07 -0.04 2.88 3.08 2yspA9 ASN 27 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.75 2yspA9 ASN 27 HD21 0.08 0.02 0.02 -0.04 7.03 7.11 2yspA9 ASN 27 HD22 0.17 0.03 -0.01 -0.04 7.74 7.89 2yspA9 LEU 28 H -0.12 0.45 -0.14 -0.55 8.37 8.02 2yspA9 LEU 28 HA -0.62 0.00 0.30 -0.75 4.35 3.28 2yspA9 LEU 28 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 2yspA9 LEU 28 HB3 -0.11 0.07 0.14 -0.04 1.64 1.71 2yspA9 LEU 28 HG -0.01 -0.00 -0.29 -0.04 1.64 1.29 2yspA9 LEU 28 HD13 0.20 0.00 -0.20 -0.04 0.93 0.89 2yspA9 LEU 28 HD23 0.04 0.00 -0.13 -0.04 0.89 0.77 2yspA9 ASP 29 H -0.19 0.65 -0.06 -0.55 8.40 8.26 2yspA9 ASP 29 HA -0.12 -0.03 0.32 -0.75 4.63 4.04 2yspA9 ASP 29 HB2 -0.15 0.03 0.09 -0.04 2.71 2.64 2yspA9 ASP 29 HB3 -0.27 0.06 0.08 -0.04 2.70 2.53 2yspA9 MET 30 H -0.39 0.45 -0.28 -0.55 8.47 7.71 2yspA9 MET 30 HA -0.21 0.00 0.44 -0.75 4.52 4.00 2yspA9 MET 30 HB2 -0.40 0.16 0.20 -0.04 2.15 2.06 2yspA9 MET 30 HB3 -0.21 -0.02 -0.01 -0.04 2.03 1.75 2yspA9 MET 30 HG2 -0.58 -0.00 0.02 -0.04 2.63 2.03 2yspA9 MET 30 HG3 -0.36 -0.03 0.00 -0.04 2.56 2.12 2yspA9 MET 30 HE3 -0.04 -0.00 -0.02 -0.04 2.10 1.99 2yspA9 HIS 31 H -0.24 0.51 0.10 -0.55 8.41 8.24 2yspA9 HIS 31 HA -0.19 -0.04 0.33 -0.75 4.63 3.98 2yspA9 HIS 31 HB2 -0.50 -0.04 0.07 -0.04 3.26 2.75 2yspA9 HIS 31 HB3 -0.55 0.12 0.15 -0.04 3.20 2.87 2yspA9 HIS 31 HD2 0.11 -0.01 -0.14 -0.04 6.97 6.88 2yspA9 HIS 31 HE1 0.11 -0.00 -0.05 -0.04 7.75 7.77 2yspA9 GLN 32 H -0.16 0.58 -0.51 -0.55 8.47 7.84 2yspA9 GLN 32 HA -0.16 -0.11 0.33 -0.75 4.36 3.67 2yspA9 GLN 32 HB2 -0.10 0.27 0.18 -0.04 2.15 2.46 2yspA9 GLN 32 HB3 -0.04 -0.07 0.03 -0.04 2.02 1.90 2yspA9 GLN 32 HG2 0.03 -0.15 -0.01 -0.04 2.40 2.22 2yspA9 GLN 32 HG3 -0.06 0.27 -0.12 -0.04 2.39 2.44 2yspA9 GLN 32 HE21 -0.03 -0.05 -0.20 -0.04 6.97 6.64 2yspA9 GLN 32 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.54 2yspA9 LYS 33 H -0.16 0.44 0.00 -0.55 8.42 8.15 2yspA9 LYS 33 HA -0.09 -0.01 0.31 -0.75 4.32 3.78 2yspA9 LYS 33 HB2 -0.08 -0.07 0.05 -0.04 1.87 1.73 2yspA9 LYS 33 HB3 -0.11 0.01 0.18 -0.04 1.79 1.83 2yspA9 LYS 33 HG2 -0.15 0.14 -0.05 -0.04 1.46 1.36 2yspA9 LYS 33 HG3 -0.11 -0.01 -0.35 -0.04 1.46 0.95 2yspA9 LYS 33 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 2yspA9 LYS 33 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.53 2yspA9 LYS 33 HE2 -0.07 0.01 -0.09 -0.04 2.99 2.79 2yspA9 LYS 33 HE3 -0.06 -0.05 -0.05 -0.04 2.99 2.80 2yspA9 VAL 34 H -0.30 0.38 -0.47 -0.55 8.24 7.30 2yspA9 VAL 34 HA -0.16 -0.08 0.31 -0.75 4.13 3.44 2yspA9 VAL 34 HB -0.83 0.08 0.12 -0.04 2.12 1.45 2yspA9 VAL 34 HG13 -0.15 -0.05 -0.03 -0.04 0.97 0.71 2yspA9 VAL 34 HG23 -0.13 -0.09 0.09 -0.04 0.95 0.78 2yspA9 HIS 35 H -0.49 0.62 -0.24 -0.55 8.41 7.76 2yspA9 HIS 35 HA -0.05 -0.02 0.59 -0.75 4.63 4.39 2yspA9 HIS 35 HB2 -0.08 0.04 0.21 -0.04 3.26 3.40 2yspA9 HIS 35 HB3 -0.05 -0.06 0.04 -0.04 3.20 3.09 2yspA9 HIS 35 HD2 -0.17 -0.01 0.09 -0.04 6.97 6.84 2yspA9 HIS 35 HE1 0.10 -0.05 -0.08 -0.04 7.75 7.68 2yspA9 THR 36 H 0.02 0.26 0.18 -0.55 8.28 8.19 2yspA9 THR 36 HA 0.01 -0.01 0.52 -0.75 4.39 4.16 2yspA9 THR 36 HB -0.02 0.23 -0.11 -0.04 4.32 4.38 2yspA9 THR 36 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 2yspA9 GLY 37 H 0.01 0.19 0.01 -0.55 8.43 8.09 2yspA9 GLY 37 HA2 0.00 0.15 0.93 -0.51 4.01 4.59 2yspA9 GLY 37 HA3 0.01 0.10 0.36 -0.51 4.01 3.96 2yspA9 GLU 38 H -0.00 0.26 -0.09 -0.55 8.60 8.22 2yspA9 GLU 38 HA -0.00 0.04 0.31 -0.75 4.29 3.88 2yspA9 GLU 38 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 2yspA9 GLU 38 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.97 2yspA9 GLU 38 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 2yspA9 GLU 38 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2yspA9 ARG 39 H -0.00 0.01 -0.20 -0.55 8.46 7.72 2yspA9 ARG 39 HA -0.00 0.14 0.60 -0.75 4.34 4.33 2yspA9 ARG 39 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.94 2yspA9 ARG 39 HB3 0.00 -0.02 0.03 -0.04 1.80 1.78 2yspA9 ARG 39 HG2 0.00 -0.08 0.02 -0.04 1.67 1.57 2yspA9 ARG 39 HG3 -0.00 0.05 0.08 -0.04 1.67 1.76 2yspA9 ARG 39 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2yspA9 ARG 39 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2yspA9 PRO 40 HA -0.00 0.16 0.36 -0.51 4.44 4.45 2yspA9 PRO 40 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2yspA9 PRO 40 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2yspA9 PRO 40 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.96 2yspA9 PRO 40 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2yspA9 PRO 40 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 2yspA9 PRO 40 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2yspA9 SER 41 H 0.00 -0.10 -0.87 -0.55 8.46 6.95 2yspA9 SER 41 HA 0.00 -0.09 0.29 -0.75 4.49 3.94 2yspA9 SER 41 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2yspA9 SER 41 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 2yspA9 GLY 42 H 0.00 -0.02 0.15 -0.55 8.43 8.02 2yspA9 GLY 42 HA2 0.00 0.16 0.47 -0.51 4.01 4.14 2yspA9 GLY 42 HA3 0.00 -0.05 0.31 -0.51 4.01 3.76 2yspA9 PRO 43 HA 0.00 0.10 0.39 -0.51 4.44 4.42 2yspA9 PRO 43 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 2yspA9 PRO 43 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2yspA9 PRO 43 HG2 0.00 -0.02 0.16 -0.04 2.03 2.13 2yspA9 PRO 43 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2yspA9 PRO 43 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 2yspA9 PRO 43 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 2yspA9 SER 44 H 0.01 0.29 0.20 -0.55 8.46 8.41 2yspA9 SER 44 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2yspA9 SER 44 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 2yspA9 SER 44 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2yspA9 SER 45 H 0.00 0.22 0.24 -0.55 8.46 8.38 2yspA9 SER 45 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2yspA9 SER 45 HB2 0.00 0.04 0.18 -0.04 3.95 4.13 2yspA9 SER 45 HB3 0.00 -0.03 0.15 -0.04 3.93 4.02 2yspA9 GLY 46 H 0.01 0.12 0.15 -0.55 8.43 8.17 2yspA9 GLY 46 HA2 0.01 -0.00 0.17 -0.51 4.01 3.67 2yspA9 GLY 46 HA3 0.01 0.20 0.63 -0.51 4.01 4.33