============================================================================= 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 -8.240 1.489 -0.435 -99.200 -91.000 TYR 22 0.840 -1.537 -1.447 4.005 -99.200 -91.000 PHE 26 1.000 -6.472 6.283 9.611 -99.200 -91.000 HIS 31 0.900 2.274 1.030 5.173 -99.200 -91.000 HIS 35 0.900 6.577 2.615 2.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA18 GLY 1 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 2yspA18 GLY 1 HA3 -0.01 -0.04 0.21 -0.51 4.01 3.66 2yspA18 SER 2 H -0.01 0.22 0.10 -0.55 8.46 8.22 2yspA18 SER 2 HA -0.01 0.16 0.77 -0.75 4.49 4.65 2yspA18 SER 2 HB2 -0.02 0.10 -0.19 -0.04 3.95 3.80 2yspA18 SER 2 HB3 -0.02 -0.03 -0.10 -0.04 3.93 3.75 2yspA18 SER 3 H -0.01 0.10 0.13 -0.55 8.46 8.13 2yspA18 SER 3 HA -0.01 0.12 0.50 -0.75 4.49 4.35 2yspA18 SER 3 HB2 -0.01 -0.08 0.19 -0.04 3.95 4.00 2yspA18 SER 3 HB3 -0.01 0.09 0.00 -0.04 3.93 3.98 2yspA18 GLY 4 H -0.01 -0.03 0.05 -0.55 8.43 7.89 2yspA18 GLY 4 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2yspA18 GLY 4 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 2yspA18 SER 5 H -0.02 0.10 0.16 -0.55 8.46 8.16 2yspA18 SER 5 HA -0.01 0.17 0.87 -0.75 4.49 4.77 2yspA18 SER 5 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 2yspA18 SER 5 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.88 2yspA18 SER 6 H -0.01 0.06 0.14 -0.55 8.46 8.11 2yspA18 SER 6 HA -0.01 0.11 0.38 -0.75 4.49 4.21 2yspA18 SER 6 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 2yspA18 SER 6 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2yspA18 GLY 7 H -0.01 0.14 0.11 -0.55 8.43 8.12 2yspA18 GLY 7 HA2 -0.02 0.09 0.45 -0.51 4.01 4.02 2yspA18 GLY 7 HA3 -0.02 0.05 0.40 -0.51 4.01 3.93 2yspA18 THR 8 H -0.02 0.62 0.11 -0.55 8.28 8.45 2yspA18 THR 8 HA -0.01 0.12 0.56 -0.75 4.39 4.31 2yspA18 THR 8 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 2yspA18 THR 8 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 2yspA18 GLY 9 H -0.02 0.04 0.07 -0.55 8.43 7.97 2yspA18 GLY 9 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 2yspA18 GLY 9 HA3 -0.02 0.02 0.27 -0.51 4.01 3.77 2yspA18 GLU 10 H -0.01 0.05 0.08 -0.55 8.60 8.18 2yspA18 GLU 10 HA -0.01 0.27 0.79 -0.75 4.29 4.58 2yspA18 GLU 10 HB2 -0.00 -0.07 0.19 -0.04 2.09 2.17 2yspA18 GLU 10 HB3 -0.00 -0.02 0.20 -0.04 1.99 2.12 2yspA18 GLU 10 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 2yspA18 GLU 10 HG3 -0.01 0.15 -0.01 -0.04 2.34 2.43 2yspA18 LYS 11 H -0.02 0.41 -0.37 -0.55 8.42 7.88 2yspA18 LYS 11 HA 0.01 0.16 0.83 -0.75 4.32 4.56 2yspA18 LYS 11 HB2 0.04 0.17 -0.02 -0.04 1.87 2.02 2yspA18 LYS 11 HB3 0.02 -0.06 -0.22 -0.04 1.79 1.48 2yspA18 LYS 11 HG2 -0.03 0.10 -0.03 -0.04 1.46 1.46 2yspA18 LYS 11 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2yspA18 LYS 11 HD2 -0.01 0.00 -0.21 -0.04 1.69 1.43 2yspA18 LYS 11 HD3 -0.02 -0.13 -0.40 -0.04 1.68 1.09 2yspA18 LYS 11 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.79 2yspA18 LYS 11 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 2yspA18 PRO 12 HA -0.15 0.08 0.46 -0.51 4.44 4.31 2yspA18 PRO 12 HB2 -0.60 0.00 0.01 -0.04 2.28 1.65 2yspA18 PRO 12 HB3 -0.17 -0.01 0.12 -0.04 2.02 1.92 2yspA18 PRO 12 HG2 0.08 0.12 0.22 -0.04 2.03 2.42 2yspA18 PRO 12 HG3 0.01 0.00 0.16 -0.04 2.03 2.16 2yspA18 PRO 12 HD2 0.06 0.12 0.33 -0.04 3.68 4.15 2yspA18 PRO 12 HD3 -0.00 0.12 0.19 -0.04 3.65 3.92 2yspA18 TYR 13 H 0.07 0.24 0.04 -0.55 8.29 8.10 2yspA18 TYR 13 HA -0.00 0.20 0.88 -0.75 4.56 4.88 2yspA18 TYR 13 HB2 0.06 0.11 -0.04 -0.04 3.06 3.16 2yspA18 TYR 13 HB3 0.05 -0.07 0.11 -0.04 2.98 3.02 2yspA18 TYR 13 HD2 0.05 0.08 -0.11 -0.04 7.15 7.13 2yspA18 TYR 13 HE2 0.04 0.02 -0.06 -0.04 6.85 6.82 2yspA18 LYS 14 H 0.11 0.27 0.23 -0.55 8.42 8.48 2yspA18 LYS 14 HA -0.24 0.04 0.61 -0.75 4.32 3.97 2yspA18 LYS 14 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.81 2yspA18 LYS 14 HB3 -0.06 0.22 -0.22 -0.04 1.79 1.69 2yspA18 LYS 14 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.21 2yspA18 LYS 14 HG3 -0.03 -0.04 -0.36 -0.04 1.46 0.99 2yspA18 LYS 14 HD2 -0.04 -0.01 -0.11 -0.04 1.69 1.48 2yspA18 LYS 14 HD3 -0.03 0.07 -0.15 -0.04 1.68 1.53 2yspA18 LYS 14 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2yspA18 LYS 14 HE3 -0.02 -0.03 -0.14 -0.04 2.99 2.75 2yspA18 CYS 15 H -0.19 0.37 0.30 -0.55 8.50 8.44 2yspA18 CYS 15 HA 0.01 0.24 1.01 -0.75 4.58 5.09 2yspA18 CYS 15 HB2 0.02 0.11 -0.03 -0.04 2.97 3.02 2yspA18 CYS 15 HB3 -0.06 -0.18 0.22 -0.04 2.97 2.91 2yspA18 GLU 16 H -0.02 0.26 0.11 -0.55 8.60 8.40 2yspA18 GLU 16 HA -0.05 0.20 0.80 -0.75 4.29 4.49 2yspA18 GLU 16 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 2yspA18 GLU 16 HB3 -0.03 0.08 0.17 -0.04 1.99 2.16 2yspA18 GLU 16 HG2 -0.02 -0.10 -0.28 -0.04 2.34 1.90 2yspA18 GLU 16 HG3 -0.02 0.07 -0.04 -0.04 2.34 2.32 2yspA18 LYS 17 H -0.12 -0.15 -0.30 -0.55 8.42 7.30 2yspA18 LYS 17 HA -0.20 0.30 0.92 -0.75 4.32 4.59 2yspA18 LYS 17 HB2 -1.13 -0.12 0.08 -0.04 1.87 0.66 2yspA18 LYS 17 HB3 -1.22 0.07 -0.00 -0.04 1.79 0.60 2yspA18 LYS 17 HG2 -0.30 0.11 0.03 -0.04 1.46 1.26 2yspA18 LYS 17 HG3 -0.21 0.11 -0.04 -0.04 1.46 1.28 2yspA18 LYS 17 HD2 -0.11 -0.23 -0.47 -0.04 1.69 0.85 2yspA18 LYS 17 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.52 2yspA18 LYS 17 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2yspA18 LYS 17 HE3 0.01 0.12 0.01 -0.04 2.99 3.08 2yspA18 CYS 18 H -0.06 -0.20 0.03 -0.55 8.50 7.72 2yspA18 CYS 18 HA 0.03 0.29 0.91 -0.75 4.58 5.05 2yspA18 CYS 18 HB2 0.15 0.06 -0.08 -0.04 2.97 3.06 2yspA18 CYS 18 HB3 0.31 0.07 -0.06 -0.04 2.97 3.25 2yspA18 GLY 19 H 0.02 -0.14 0.09 -0.55 8.43 7.86 2yspA18 GLY 19 HA2 -0.04 0.12 0.35 -0.51 4.01 3.93 2yspA18 GLY 19 HA3 -0.01 0.26 0.96 -0.51 4.01 4.71 2yspA18 LYS 20 H -0.12 0.12 0.28 -0.55 8.42 8.14 2yspA18 LYS 20 HA -0.07 0.21 0.79 -0.75 4.32 4.50 2yspA18 LYS 20 HB2 -0.15 -0.07 -0.06 -0.04 1.87 1.55 2yspA18 LYS 20 HB3 0.03 0.05 0.01 -0.04 1.79 1.85 2yspA18 LYS 20 HG2 0.02 0.25 -0.18 -0.04 1.46 1.50 2yspA18 LYS 20 HG3 0.05 -0.13 -0.42 -0.04 1.46 0.91 2yspA18 LYS 20 HD2 0.10 -0.03 -0.10 -0.04 1.69 1.62 2yspA18 LYS 20 HD3 0.07 0.02 -0.05 -0.04 1.68 1.68 2yspA18 LYS 20 HE2 0.10 -0.02 -0.12 -0.04 2.99 2.90 2yspA18 LYS 20 HE3 0.07 0.00 -0.06 -0.04 2.99 2.95 2yspA18 GLY 21 H -0.10 0.20 0.14 -0.55 8.43 8.13 2yspA18 GLY 21 HA2 -0.30 0.18 0.98 -0.51 4.01 4.36 2yspA18 GLY 21 HA3 -0.09 0.05 0.29 -0.51 4.01 3.75 2yspA18 TYR 22 H -0.13 0.32 -0.07 -0.55 8.29 7.85 2yspA18 TYR 22 HA -0.02 0.17 0.91 -0.75 4.56 4.86 2yspA18 TYR 22 HB2 -0.01 0.06 -0.09 -0.04 3.06 2.98 2yspA18 TYR 22 HB3 -0.07 -0.10 -0.01 -0.04 2.98 2.75 2yspA18 TYR 22 HD2 -0.08 0.14 -0.31 -0.04 7.15 6.85 2yspA18 TYR 22 HE2 -0.18 0.04 -0.17 -0.04 6.85 6.50 2yspA18 ASN 23 H 0.14 0.05 0.16 -0.55 8.53 8.34 2yspA18 ASN 23 HA 0.19 0.19 0.84 -0.75 4.76 5.23 2yspA18 ASN 23 HB2 0.08 0.04 0.09 -0.04 2.88 3.05 2yspA18 ASN 23 HB3 0.08 -0.08 0.13 -0.04 2.79 2.88 2yspA18 ASN 23 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 2yspA18 ASN 23 HD22 0.04 0.03 0.04 -0.04 7.74 7.82 2yspA18 SER 24 H 0.05 -0.03 0.13 -0.55 8.46 8.07 2yspA18 SER 24 HA 0.07 0.19 0.53 -0.75 4.49 4.53 2yspA18 SER 24 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 2yspA18 SER 24 HB3 0.02 0.09 0.13 -0.04 3.93 4.13 2yspA18 LYS 25 H -0.06 0.12 0.16 -0.55 8.42 8.09 2yspA18 LYS 25 HA -1.05 0.24 0.62 -0.75 4.32 3.37 2yspA18 LYS 25 HB2 -0.03 0.08 0.10 -0.04 1.87 1.99 2yspA18 LYS 25 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 2yspA18 LYS 25 HG2 -0.23 0.03 0.02 -0.04 1.46 1.23 2yspA18 LYS 25 HG3 0.09 0.06 -0.00 -0.04 1.46 1.57 2yspA18 LYS 25 HD2 -0.00 -0.05 -0.44 -0.04 1.69 1.16 2yspA18 LYS 25 HD3 0.01 0.04 -0.11 -0.04 1.68 1.58 2yspA18 LYS 25 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2yspA18 LYS 25 HE3 0.06 0.04 -0.02 -0.04 2.99 3.03 2yspA18 PHE 26 H 0.08 0.11 0.10 -0.55 8.34 8.08 2yspA18 PHE 26 HA -0.06 0.13 0.35 -0.75 4.62 4.28 2yspA18 PHE 26 HB2 -0.04 0.09 0.12 -0.04 3.15 3.28 2yspA18 PHE 26 HB3 -0.06 -0.08 0.14 -0.04 3.06 3.02 2yspA18 PHE 26 HD2 -0.04 -0.02 -0.00 -0.04 7.28 7.18 2yspA18 PHE 26 HE2 -0.03 0.05 -0.04 -0.04 7.38 7.31 2yspA18 PHE 26 HZ -0.03 0.06 -0.04 -0.04 7.32 7.27 2yspA18 ASN 27 H -0.20 0.04 -0.30 -0.55 8.53 7.52 2yspA18 ASN 27 HA -0.78 0.08 0.28 -0.75 4.76 3.59 2yspA18 ASN 27 HB2 -0.26 -0.02 0.03 -0.04 2.88 2.59 2yspA18 ASN 27 HB3 -0.28 0.01 -0.07 -0.04 2.79 2.41 2yspA18 ASN 27 HD21 -0.29 -0.11 -0.02 -0.04 7.03 6.56 2yspA18 ASN 27 HD22 -0.51 0.07 -0.07 -0.04 7.74 7.20 2yspA18 LEU 28 H -0.21 0.21 -0.35 -0.55 8.37 7.47 2yspA18 LEU 28 HA 0.17 -0.02 0.28 -0.75 4.35 4.03 2yspA18 LEU 28 HB2 0.15 -0.03 0.06 -0.04 1.64 1.78 2yspA18 LEU 28 HB3 -0.13 0.19 0.10 -0.04 1.64 1.76 2yspA18 LEU 28 HG 0.14 -0.00 -0.11 -0.04 1.64 1.63 2yspA18 LEU 28 HD13 0.28 -0.01 -0.03 -0.04 0.93 1.13 2yspA18 LEU 28 HD23 0.14 0.03 0.05 -0.04 0.89 1.07 2yspA18 ASP 29 H -0.12 0.41 -0.42 -0.55 8.40 7.71 2yspA18 ASP 29 HA 0.02 0.05 0.52 -0.75 4.63 4.46 2yspA18 ASP 29 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 2yspA18 ASP 29 HB3 0.08 0.04 0.18 -0.04 2.70 2.95 2yspA18 MET 30 H -0.31 0.60 0.11 -0.55 8.47 8.32 2yspA18 MET 30 HA -0.04 0.04 0.39 -0.75 4.52 4.16 2yspA18 MET 30 HB2 -0.11 -0.01 0.07 -0.04 2.15 2.06 2yspA18 MET 30 HB3 -0.71 -0.05 0.05 -0.04 2.03 1.28 2yspA18 MET 30 HG2 -0.51 0.15 0.08 -0.04 2.63 2.31 2yspA18 MET 30 HG3 -0.22 0.03 -0.44 -0.04 2.56 1.89 2yspA18 MET 30 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.94 2yspA18 HIS 31 H -0.09 0.49 -0.43 -0.55 8.41 7.84 2yspA18 HIS 31 HA -0.14 0.07 0.51 -0.75 4.63 4.31 2yspA18 HIS 31 HB2 -0.30 -0.06 -0.05 -0.04 3.26 2.82 2yspA18 HIS 31 HB3 -0.10 0.06 0.03 -0.04 3.20 3.14 2yspA18 HIS 31 HD2 0.38 0.05 -0.14 -0.04 6.97 7.22 2yspA18 HIS 31 HE1 0.16 0.01 -0.07 -0.04 7.75 7.80 2yspA18 GLN 32 H 0.05 0.48 -0.10 -0.55 8.47 8.36 2yspA18 GLN 32 HA 0.05 -0.07 0.39 -0.75 4.36 3.98 2yspA18 GLN 32 HB2 0.04 0.16 0.30 -0.04 2.15 2.61 2yspA18 GLN 32 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 2yspA18 GLN 32 HG2 0.19 0.03 0.15 -0.04 2.40 2.73 2yspA18 GLN 32 HG3 0.09 -0.04 0.06 -0.04 2.39 2.46 2yspA18 GLN 32 HE21 0.08 0.01 0.04 -0.04 6.97 7.06 2yspA18 GLN 32 HE22 0.06 -0.02 0.04 -0.04 7.69 7.73 2yspA18 LYS 33 H -0.05 0.35 -0.25 -0.55 8.42 7.92 2yspA18 LYS 33 HA -0.03 0.02 0.20 -0.75 4.32 3.75 2yspA18 LYS 33 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 2yspA18 LYS 33 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 2yspA18 LYS 33 HG2 -0.10 0.11 -0.10 -0.04 1.46 1.32 2yspA18 LYS 33 HG3 -0.07 -0.03 -0.31 -0.04 1.46 1.01 2yspA18 LYS 33 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.54 2yspA18 LYS 33 HD3 -0.02 -0.08 0.08 -0.04 1.68 1.62 2yspA18 LYS 33 HE2 -0.02 -0.14 0.03 -0.04 2.99 2.82 2yspA18 LYS 33 HE3 -0.06 0.16 0.06 -0.04 2.99 3.11 2yspA18 VAL 34 H -0.25 0.29 -0.78 -0.55 8.24 6.95 2yspA18 VAL 34 HA -0.18 -0.03 0.35 -0.75 4.13 3.51 2yspA18 VAL 34 HB -0.87 0.07 0.13 -0.04 2.12 1.41 2yspA18 VAL 34 HG13 -0.30 -0.04 -0.05 -0.04 0.97 0.54 2yspA18 VAL 34 HG23 -0.22 -0.03 0.09 -0.04 0.95 0.74 2yspA18 HIS 35 H -0.42 0.43 -0.09 -0.55 8.41 7.79 2yspA18 HIS 35 HA -0.05 0.02 0.56 -0.75 4.63 4.41 2yspA18 HIS 35 HB2 -0.05 0.04 0.24 -0.04 3.26 3.45 2yspA18 HIS 35 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.18 2yspA18 HIS 35 HD2 -0.13 0.01 0.06 -0.04 6.97 6.87 2yspA18 HIS 35 HE1 0.05 -0.01 -0.15 -0.04 7.75 7.60 2yspA18 THR 36 H -0.01 0.52 0.13 -0.55 8.28 8.37 2yspA18 THR 36 HA 0.02 -0.05 0.57 -0.75 4.39 4.18 2yspA18 THR 36 HB -0.02 0.13 -0.03 -0.04 4.32 4.36 2yspA18 THR 36 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2yspA18 GLY 37 H 0.01 0.07 0.09 -0.55 8.43 8.06 2yspA18 GLY 37 HA2 0.00 0.10 0.57 -0.51 4.01 4.17 2yspA18 GLY 37 HA3 0.00 -0.05 0.33 -0.51 4.01 3.78 2yspA18 GLU 38 H -0.00 0.05 0.15 -0.55 8.60 8.25 2yspA18 GLU 38 HA -0.00 0.10 0.36 -0.75 4.29 3.99 2yspA18 GLU 38 HB2 -0.00 -0.11 0.16 -0.04 2.09 2.10 2yspA18 GLU 38 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 2yspA18 GLU 38 HG2 -0.00 -0.02 0.13 -0.04 2.34 2.41 2yspA18 GLU 38 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 2yspA18 ARG 39 H 0.00 -0.07 -0.08 -0.55 8.46 7.76 2yspA18 ARG 39 HA 0.00 0.01 0.32 -0.75 4.34 3.91 2yspA18 ARG 39 HB2 0.00 -0.10 0.08 -0.04 1.90 1.85 2yspA18 ARG 39 HB3 0.00 0.01 -0.07 -0.04 1.80 1.70 2yspA18 ARG 39 HG2 0.00 0.18 -0.02 -0.04 1.67 1.80 2yspA18 ARG 39 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2yspA18 ARG 39 HD2 0.00 -0.05 0.01 -0.04 3.22 3.13 2yspA18 ARG 39 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2yspA18 PRO 40 HA 0.00 0.11 0.48 -0.51 4.44 4.52 2yspA18 PRO 40 HB2 0.00 0.17 -0.12 -0.04 2.28 2.29 2yspA18 PRO 40 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 2yspA18 PRO 40 HG2 0.00 -0.03 -0.01 -0.04 2.03 1.96 2yspA18 PRO 40 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 2yspA18 PRO 40 HD2 0.00 -0.00 0.19 -0.04 3.68 3.83 2yspA18 PRO 40 HD3 0.00 0.12 0.13 -0.04 3.65 3.87 2yspA18 SER 41 H 0.00 0.14 0.13 -0.55 8.46 8.19 2yspA18 SER 41 HA 0.01 0.06 0.56 -0.75 4.49 4.35 2yspA18 SER 41 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 2yspA18 SER 41 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2yspA18 GLY 42 H 0.00 0.30 0.15 -0.55 8.43 8.34 2yspA18 GLY 42 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 2yspA18 GLY 42 HA3 0.00 0.07 0.54 -0.51 4.01 4.11 2yspA18 PRO 43 HA 0.00 0.11 0.33 -0.51 4.44 4.37 2yspA18 PRO 43 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2yspA18 PRO 43 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2yspA18 PRO 43 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2yspA18 PRO 43 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2yspA18 PRO 43 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2yspA18 PRO 43 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2yspA18 SER 44 H 0.00 -0.03 -0.82 -0.55 8.46 7.06 2yspA18 SER 44 HA 0.00 -0.06 0.29 -0.75 4.49 3.98 2yspA18 SER 44 HB2 0.00 0.15 0.02 -0.04 3.95 4.08 2yspA18 SER 44 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.79 2yspA18 SER 45 H 0.00 0.16 0.19 -0.55 8.46 8.26 2yspA18 SER 45 HA 0.00 0.06 0.68 -0.75 4.49 4.48 2yspA18 SER 45 HB2 0.00 0.00 0.04 -0.04 3.95 3.96 2yspA18 SER 45 HB3 0.00 -0.09 -0.00 -0.04 3.93 3.80 2yspA18 GLY 46 H 0.00 0.14 0.04 -0.55 8.43 8.06 2yspA18 GLY 46 HA2 0.00 0.17 0.44 -0.51 4.01 4.11 2yspA18 GLY 46 HA3 0.00 0.04 0.19 -0.51 4.01 3.74