============================================================================= 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 -8.383 1.262 -0.652 -99.200 -91.000 TYR 22 0.840 -1.755 -1.963 5.453 -99.200 -91.000 PHE 26 1.000 -7.732 6.770 9.381 -99.200 -91.000 HIS 31 0.900 2.615 1.134 5.630 -99.200 -91.000 HIS 35 0.900 6.468 2.794 3.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA11 GLY 1 HA2 -0.00 -0.11 0.20 -0.51 4.01 3.59 2yspA11 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 2yspA11 SER 2 H -0.00 0.12 -0.03 -0.55 8.46 8.01 2yspA11 SER 2 HA -0.00 0.04 0.49 -0.75 4.49 4.26 2yspA11 SER 2 HB2 -0.00 0.16 -0.36 -0.04 3.95 3.71 2yspA11 SER 2 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.87 2yspA11 SER 3 H -0.00 0.24 0.15 -0.55 8.46 8.30 2yspA11 SER 3 HA -0.00 0.17 0.91 -0.75 4.49 4.81 2yspA11 SER 3 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 2yspA11 SER 3 HB3 -0.00 0.00 -0.08 -0.04 3.93 3.81 2yspA11 GLY 4 H -0.00 0.16 0.13 -0.55 8.43 8.18 2yspA11 GLY 4 HA2 -0.00 0.21 0.75 -0.51 4.01 4.45 2yspA11 GLY 4 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 2yspA11 SER 5 H -0.01 0.22 0.12 -0.55 8.46 8.25 2yspA11 SER 5 HA -0.01 0.14 0.91 -0.75 4.49 4.79 2yspA11 SER 5 HB2 -0.01 0.02 -0.14 -0.04 3.95 3.78 2yspA11 SER 5 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2yspA11 SER 6 H -0.01 0.18 0.14 -0.55 8.46 8.23 2yspA11 SER 6 HA -0.01 0.15 0.86 -0.75 4.49 4.74 2yspA11 SER 6 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.95 2yspA11 SER 6 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.90 2yspA11 GLY 7 H -0.01 0.01 0.17 -0.55 8.43 8.06 2yspA11 GLY 7 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 2yspA11 GLY 7 HA3 -0.01 0.29 0.92 -0.51 4.01 4.70 2yspA11 THR 8 H -0.01 -0.04 0.14 -0.55 8.28 7.82 2yspA11 THR 8 HA -0.02 0.12 0.30 -0.75 4.39 4.05 2yspA11 THR 8 HB -0.01 0.09 -0.09 -0.04 4.32 4.26 2yspA11 THR 8 HG23 -0.01 0.00 0.05 -0.04 1.22 1.23 2yspA11 GLY 9 H -0.02 -0.09 -0.25 -0.55 8.43 7.53 2yspA11 GLY 9 HA2 -0.02 -0.08 0.31 -0.51 4.01 3.71 2yspA11 GLY 9 HA3 -0.03 0.18 0.39 -0.51 4.01 4.04 2yspA11 GLU 10 H -0.02 -0.01 0.06 -0.55 8.60 8.09 2yspA11 GLU 10 HA -0.03 0.09 0.34 -0.75 4.29 3.94 2yspA11 GLU 10 HB2 -0.03 0.03 0.01 -0.04 2.09 2.05 2yspA11 GLU 10 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.97 2yspA11 GLU 10 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.29 2yspA11 GLU 10 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.19 2yspA11 LYS 11 H -0.04 0.22 0.10 -0.55 8.42 8.15 2yspA11 LYS 11 HA -0.07 0.08 0.49 -0.75 4.32 4.08 2yspA11 LYS 11 HB2 -0.04 0.18 -0.44 -0.04 1.87 1.53 2yspA11 LYS 11 HB3 -0.03 0.01 -0.20 -0.04 1.79 1.53 2yspA11 LYS 11 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.13 2yspA11 LYS 11 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 2yspA11 LYS 11 HD2 -0.06 -0.11 -0.17 -0.04 1.69 1.32 2yspA11 LYS 11 HD3 -0.00 -0.30 -0.52 -0.04 1.68 0.82 2yspA11 LYS 11 HE2 -0.04 0.22 -0.17 -0.04 2.99 2.95 2yspA11 LYS 11 HE3 -0.08 0.04 -0.15 -0.04 2.99 2.76 2yspA11 PRO 12 HA -0.16 0.10 0.45 -0.51 4.44 4.31 2yspA11 PRO 12 HB2 -1.00 0.02 -0.03 -0.04 2.28 1.23 2yspA11 PRO 12 HB3 -0.31 0.04 0.08 -0.04 2.02 1.79 2yspA11 PRO 12 HG2 -0.76 -0.02 0.12 -0.04 2.03 1.34 2yspA11 PRO 12 HG3 -0.35 0.07 0.06 -0.04 2.03 1.78 2yspA11 PRO 12 HD2 -0.13 0.11 0.18 -0.04 3.68 3.79 2yspA11 PRO 12 HD3 -0.14 0.15 0.12 -0.04 3.65 3.74 2yspA11 TYR 13 H -0.23 0.17 -0.02 -0.55 8.29 7.66 2yspA11 TYR 13 HA 0.05 0.19 0.95 -0.75 4.56 4.98 2yspA11 TYR 13 HB2 0.10 0.24 0.21 -0.04 3.06 3.57 2yspA11 TYR 13 HB3 0.08 -0.02 0.02 -0.04 2.98 3.02 2yspA11 TYR 13 HD2 0.06 0.06 -0.20 -0.04 7.15 7.03 2yspA11 TYR 13 HE2 0.04 -0.05 -0.10 -0.04 6.85 6.71 2yspA11 LYS 14 H 0.15 0.25 0.12 -0.55 8.42 8.38 2yspA11 LYS 14 HA 0.08 0.16 1.05 -0.75 4.32 4.86 2yspA11 LYS 14 HB2 0.03 0.08 -0.07 -0.04 1.87 1.87 2yspA11 LYS 14 HB3 0.03 0.05 -0.15 -0.04 1.79 1.67 2yspA11 LYS 14 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 2yspA11 LYS 14 HG3 0.05 -0.05 -0.00 -0.04 1.46 1.42 2yspA11 LYS 14 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 2yspA11 LYS 14 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2yspA11 LYS 14 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 2yspA11 LYS 14 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 2yspA11 CYS 15 H 0.12 0.56 0.22 -0.55 8.50 8.85 2yspA11 CYS 15 HA 0.17 0.08 0.51 -0.75 4.58 4.58 2yspA11 CYS 15 HB2 0.31 0.11 0.14 -0.04 2.97 3.49 2yspA11 CYS 15 HB3 0.20 -0.39 0.36 -0.04 2.97 3.09 2yspA11 GLU 16 H 0.08 0.25 0.27 -0.55 8.60 8.65 2yspA11 GLU 16 HA 0.03 0.16 0.51 -0.75 4.29 4.24 2yspA11 GLU 16 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 2yspA11 GLU 16 HB3 0.02 -0.01 0.14 -0.04 1.99 2.11 2yspA11 GLU 16 HG2 0.01 -0.01 0.08 -0.04 2.34 2.38 2yspA11 GLU 16 HG3 0.01 0.03 0.16 -0.04 2.34 2.50 2yspA11 LYS 17 H 0.04 -0.13 -0.85 -0.55 8.42 6.92 2yspA11 LYS 17 HA -0.10 0.28 0.91 -0.75 4.32 4.66 2yspA11 LYS 17 HB2 -0.22 -0.14 0.05 -0.04 1.87 1.52 2yspA11 LYS 17 HB3 -0.61 0.08 -0.03 -0.04 1.79 1.19 2yspA11 LYS 17 HG2 -0.03 -0.05 -0.32 -0.04 1.46 1.02 2yspA11 LYS 17 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.38 2yspA11 LYS 17 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 2yspA11 LYS 17 HD3 -0.20 0.02 0.01 -0.04 1.68 1.47 2yspA11 LYS 17 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 2yspA11 LYS 17 HE3 -0.08 0.05 0.11 -0.04 2.99 3.03 2yspA11 CYS 18 H 0.04 -0.17 0.07 -0.55 8.50 7.90 2yspA11 CYS 18 HA -0.01 0.28 0.91 -0.75 4.58 5.00 2yspA11 CYS 18 HB2 0.12 0.07 -0.04 -0.04 2.97 3.07 2yspA11 CYS 18 HB3 0.13 0.05 -0.04 -0.04 2.97 3.08 2yspA11 GLY 19 H 0.09 -0.16 0.21 -0.55 8.43 8.01 2yspA11 GLY 19 HA2 0.02 0.12 0.32 -0.51 4.01 3.95 2yspA11 GLY 19 HA3 0.01 0.24 0.97 -0.51 4.01 4.72 2yspA11 LYS 20 H 0.06 -0.01 0.31 -0.55 8.42 8.22 2yspA11 LYS 20 HA -0.12 0.31 0.96 -0.75 4.32 4.71 2yspA11 LYS 20 HB2 0.02 -0.12 0.08 -0.04 1.87 1.81 2yspA11 LYS 20 HB3 -0.50 0.05 0.04 -0.04 1.79 1.34 2yspA11 LYS 20 HG2 0.01 -0.00 -0.33 -0.04 1.46 1.10 2yspA11 LYS 20 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.34 2yspA11 LYS 20 HD2 -0.19 -0.01 0.04 -0.04 1.69 1.49 2yspA11 LYS 20 HD3 -0.11 0.11 0.07 -0.04 1.68 1.72 2yspA11 LYS 20 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 2yspA11 LYS 20 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 2yspA11 GLY 21 H -0.41 0.24 0.18 -0.55 8.43 7.89 2yspA11 GLY 21 HA2 -0.12 0.16 1.10 -0.51 4.01 4.65 2yspA11 GLY 21 HA3 -0.17 0.13 0.31 -0.51 4.01 3.77 2yspA11 TYR 22 H 0.07 0.64 0.25 -0.55 8.29 8.70 2yspA11 TYR 22 HA 0.03 0.16 0.88 -0.75 4.56 4.87 2yspA11 TYR 22 HB2 0.09 -0.00 0.09 -0.04 3.06 3.20 2yspA11 TYR 22 HB3 0.06 -0.06 0.02 -0.04 2.98 2.95 2yspA11 TYR 22 HD2 -0.00 -0.03 -0.09 -0.04 7.15 6.98 2yspA11 TYR 22 HE2 -0.25 -0.00 -0.07 -0.04 6.85 6.48 2yspA11 ASN 23 H 0.12 0.24 0.09 -0.55 8.53 8.43 2yspA11 ASN 23 HA -0.00 0.07 0.63 -0.75 4.76 4.70 2yspA11 ASN 23 HB2 0.00 0.01 0.24 -0.04 2.88 3.10 2yspA11 ASN 23 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 2yspA11 ASN 23 HD21 0.04 -0.00 0.13 -0.04 7.03 7.16 2yspA11 ASN 23 HD22 0.05 0.01 0.04 -0.04 7.74 7.81 2yspA11 SER 24 H 0.44 0.50 -0.76 -0.55 8.46 8.09 2yspA11 SER 24 HA 0.39 0.12 0.56 -0.75 4.49 4.81 2yspA11 SER 24 HB2 0.16 0.19 -0.33 -0.04 3.95 3.93 2yspA11 SER 24 HB3 0.15 -0.14 -0.06 -0.04 3.93 3.83 2yspA11 LYS 25 H 0.14 0.22 0.15 -0.55 8.42 8.38 2yspA11 LYS 25 HA -0.62 0.15 0.55 -0.75 4.32 3.65 2yspA11 LYS 25 HB2 -0.26 0.07 0.05 -0.04 1.87 1.69 2yspA11 LYS 25 HB3 -0.54 0.07 0.11 -0.04 1.79 1.39 2yspA11 LYS 25 HG2 0.04 -0.07 0.18 -0.04 1.46 1.57 2yspA11 LYS 25 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 2yspA11 LYS 25 HD2 -0.02 0.05 -0.00 -0.04 1.69 1.67 2yspA11 LYS 25 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 2yspA11 LYS 25 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 2yspA11 LYS 25 HE3 0.02 0.05 0.01 -0.04 2.99 3.04 2yspA11 PHE 26 H 0.14 0.10 0.03 -0.55 8.34 8.05 2yspA11 PHE 26 HA -0.06 0.13 0.38 -0.75 4.62 4.31 2yspA11 PHE 26 HB2 -0.03 0.05 0.10 -0.04 3.15 3.23 2yspA11 PHE 26 HB3 -0.02 -0.05 0.08 -0.04 3.06 3.03 2yspA11 PHE 26 HD2 -0.03 -0.02 -0.05 -0.04 7.28 7.15 2yspA11 PHE 26 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 2yspA11 PHE 26 HZ -0.02 0.04 -0.03 -0.04 7.32 7.26 2yspA11 ASN 27 H 0.05 0.00 -0.36 -0.55 8.53 7.67 2yspA11 ASN 27 HA -0.36 0.12 0.32 -0.75 4.76 4.09 2yspA11 ASN 27 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 2yspA11 ASN 27 HB3 -0.04 0.02 -0.02 -0.04 2.79 2.71 2yspA11 ASN 27 HD21 -0.11 -0.02 -0.01 -0.04 7.03 6.85 2yspA11 ASN 27 HD22 -0.11 0.05 -0.03 -0.04 7.74 7.61 2yspA11 LEU 28 H -0.12 0.33 -0.24 -0.55 8.37 7.79 2yspA11 LEU 28 HA -0.29 0.04 0.37 -0.75 4.35 3.72 2yspA11 LEU 28 HB2 0.09 0.06 0.11 -0.04 1.64 1.86 2yspA11 LEU 28 HB3 -0.09 0.07 0.18 -0.04 1.64 1.75 2yspA11 LEU 28 HG 0.04 0.00 -0.22 -0.04 1.64 1.41 2yspA11 LEU 28 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.09 2yspA11 LEU 28 HD23 0.10 0.00 -0.12 -0.04 0.89 0.83 2yspA11 ASP 29 H -0.15 0.67 -0.05 -0.55 8.40 8.33 2yspA11 ASP 29 HA -0.09 -0.01 0.37 -0.75 4.63 4.15 2yspA11 ASP 29 HB2 -0.08 -0.03 0.10 -0.04 2.71 2.66 2yspA11 ASP 29 HB3 -0.12 0.08 0.17 -0.04 2.70 2.79 2yspA11 MET 30 H -0.33 0.45 -0.39 -0.55 8.47 7.66 2yspA11 MET 30 HA -0.19 0.02 0.42 -0.75 4.52 4.01 2yspA11 MET 30 HB2 -0.47 0.15 0.14 -0.04 2.15 1.93 2yspA11 MET 30 HB3 -0.26 -0.03 0.01 -0.04 2.03 1.70 2yspA11 MET 30 HG2 -0.26 -0.02 0.04 -0.04 2.63 2.35 2yspA11 MET 30 HG3 -0.76 0.03 0.03 -0.04 2.56 1.82 2yspA11 MET 30 HE3 -0.06 0.00 -0.00 -0.04 2.10 1.99 2yspA11 HIS 31 H -0.16 0.36 -0.39 -0.55 8.41 7.68 2yspA11 HIS 31 HA -0.22 0.09 0.62 -0.75 4.63 4.36 2yspA11 HIS 31 HB2 -0.39 -0.01 0.06 -0.04 3.26 2.89 2yspA11 HIS 31 HB3 -0.30 0.08 0.22 -0.04 3.20 3.16 2yspA11 HIS 31 HD2 0.12 -0.06 -0.09 -0.04 6.97 6.90 2yspA11 HIS 31 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 2yspA11 GLN 32 H -0.12 0.66 0.05 -0.55 8.47 8.50 2yspA11 GLN 32 HA -0.18 -0.05 0.34 -0.75 4.36 3.72 2yspA11 GLN 32 HB2 -0.08 0.19 0.18 -0.04 2.15 2.40 2yspA11 GLN 32 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.93 2yspA11 GLN 32 HG2 0.01 0.01 -0.05 -0.04 2.40 2.32 2yspA11 GLN 32 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 2yspA11 GLN 32 HE21 0.12 -0.04 -0.04 -0.04 6.97 6.98 2yspA11 GLN 32 HE22 0.11 -0.06 -0.01 -0.04 7.69 7.70 2yspA11 LYS 33 H -0.15 0.32 -0.29 -0.55 8.42 7.75 2yspA11 LYS 33 HA -0.08 0.02 0.23 -0.75 4.32 3.73 2yspA11 LYS 33 HB2 -0.07 -0.03 0.00 -0.04 1.87 1.72 2yspA11 LYS 33 HB3 -0.09 -0.01 0.06 -0.04 1.79 1.71 2yspA11 LYS 33 HG2 -0.15 0.09 -0.11 -0.04 1.46 1.25 2yspA11 LYS 33 HG3 -0.10 -0.03 -0.23 -0.04 1.46 1.05 2yspA11 LYS 33 HD2 -0.09 -0.07 0.04 -0.04 1.69 1.53 2yspA11 LYS 33 HD3 -0.11 0.13 0.11 -0.04 1.68 1.77 2yspA11 LYS 33 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2yspA11 LYS 33 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 2yspA11 VAL 34 H -0.30 0.31 -0.65 -0.55 8.24 7.04 2yspA11 VAL 34 HA -0.15 -0.03 0.34 -0.75 4.13 3.54 2yspA11 VAL 34 HB -0.78 0.07 0.12 -0.04 2.12 1.48 2yspA11 VAL 34 HG13 -0.11 -0.04 -0.01 -0.04 0.97 0.76 2yspA11 VAL 34 HG23 -0.15 -0.07 0.15 -0.04 0.95 0.84 2yspA11 HIS 35 H -0.49 0.47 -0.23 -0.55 8.41 7.62 2yspA11 HIS 35 HA -0.06 0.01 0.47 -0.75 4.63 4.29 2yspA11 HIS 35 HB2 -0.09 0.08 0.22 -0.04 3.26 3.44 2yspA11 HIS 35 HB3 -0.05 -0.05 0.09 -0.04 3.20 3.14 2yspA11 HIS 35 HD2 -0.12 -0.04 0.04 -0.04 6.97 6.80 2yspA11 HIS 35 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.70 2yspA11 THR 36 H 0.00 0.58 0.31 -0.55 8.28 8.63 2yspA11 THR 36 HA 0.01 0.04 0.76 -0.75 4.39 4.45 2yspA11 THR 36 HB -0.01 -0.18 -0.03 -0.04 4.32 4.05 2yspA11 THR 36 HG23 -0.02 0.07 -0.02 -0.04 1.22 1.21 2yspA11 GLY 37 H 0.00 0.17 0.04 -0.55 8.43 8.10 2yspA11 GLY 37 HA2 0.00 0.23 0.89 -0.51 4.01 4.62 2yspA11 GLY 37 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 2yspA11 GLU 38 H -0.00 0.18 -0.15 -0.55 8.60 8.08 2yspA11 GLU 38 HA -0.00 0.24 0.86 -0.75 4.29 4.63 2yspA11 GLU 38 HB2 -0.00 0.02 0.17 -0.04 2.09 2.24 2yspA11 GLU 38 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 2yspA11 GLU 38 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.26 2yspA11 GLU 38 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.32 2yspA11 ARG 39 H -0.00 0.17 -0.39 -0.55 8.46 7.69 2yspA11 ARG 39 HA -0.00 0.20 0.89 -0.75 4.34 4.67 2yspA11 ARG 39 HB2 -0.00 0.09 0.03 -0.04 1.90 1.97 2yspA11 ARG 39 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.69 2yspA11 ARG 39 HG2 -0.00 -0.09 -0.02 -0.04 1.67 1.52 2yspA11 ARG 39 HG3 -0.00 0.06 -0.14 -0.04 1.67 1.54 2yspA11 ARG 39 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2yspA11 ARG 39 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2yspA11 PRO 40 HA -0.00 0.05 0.41 -0.51 4.44 4.39 2yspA11 PRO 40 HB2 -0.00 -0.00 -0.06 -0.04 2.28 2.17 2yspA11 PRO 40 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2yspA11 PRO 40 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2yspA11 PRO 40 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2yspA11 PRO 40 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 2yspA11 PRO 40 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 2yspA11 SER 41 H -0.00 0.14 0.07 -0.55 8.46 8.12 2yspA11 SER 41 HA -0.00 0.21 0.90 -0.75 4.49 4.85 2yspA11 SER 41 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2yspA11 SER 41 HB3 0.00 0.06 0.01 -0.04 3.93 3.95 2yspA11 GLY 42 H -0.00 0.20 -0.13 -0.55 8.43 7.96 2yspA11 GLY 42 HA2 -0.00 0.13 0.61 -0.51 4.01 4.24 2yspA11 GLY 42 HA3 -0.00 0.01 0.23 -0.51 4.01 3.75 2yspA11 PRO 43 HA 0.00 0.01 0.45 -0.51 4.44 4.39 2yspA11 PRO 43 HB2 -0.00 0.12 -0.01 -0.04 2.28 2.36 2yspA11 PRO 43 HB3 -0.00 0.00 0.10 -0.04 2.02 2.09 2yspA11 PRO 43 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2yspA11 PRO 43 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2yspA11 PRO 43 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2yspA11 PRO 43 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 2yspA11 SER 44 H 0.00 0.07 0.15 -0.55 8.46 8.14 2yspA11 SER 44 HA 0.00 0.08 0.43 -0.75 4.49 4.25 2yspA11 SER 44 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2yspA11 SER 44 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 2yspA11 SER 45 H 0.00 0.06 0.13 -0.55 8.46 8.11 2yspA11 SER 45 HA 0.00 0.06 0.40 -0.75 4.49 4.19 2yspA11 SER 45 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2yspA11 SER 45 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 2yspA11 GLY 46 H 0.00 0.16 0.09 -0.55 8.43 8.13 2yspA11 GLY 46 HA2 0.00 0.17 0.48 -0.51 4.01 4.16 2yspA11 GLY 46 HA3 0.00 0.09 0.13 -0.51 4.01 3.73