============================================================================= 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 -7.310 2.073 -0.855 -99.200 -91.000 TYR 22 0.840 -1.865 -1.441 4.987 -99.200 -91.000 PHE 26 1.000 -6.958 4.688 10.050 -99.200 -91.000 HIS 31 0.900 2.389 1.187 5.154 -99.200 -91.000 HIS 35 0.900 6.641 2.730 3.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA20 GLY 1 HA2 -0.00 -0.10 0.20 -0.51 4.01 3.60 2yspA20 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.59 2yspA20 SER 2 H -0.00 0.11 -0.01 -0.55 8.46 8.01 2yspA20 SER 2 HA -0.00 0.23 0.95 -0.75 4.49 4.91 2yspA20 SER 2 HB2 -0.00 0.07 0.04 -0.04 3.95 4.01 2yspA20 SER 2 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2yspA20 SER 3 H -0.00 0.23 -0.02 -0.55 8.46 8.12 2yspA20 SER 3 HA -0.01 0.11 0.86 -0.75 4.49 4.70 2yspA20 SER 3 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 2yspA20 SER 3 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 2yspA20 GLY 4 H -0.01 0.07 0.12 -0.55 8.43 8.06 2yspA20 GLY 4 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2yspA20 GLY 4 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 2yspA20 SER 5 H -0.01 0.09 0.11 -0.55 8.46 8.11 2yspA20 SER 5 HA -0.01 -0.06 0.27 -0.75 4.49 3.94 2yspA20 SER 5 HB2 -0.00 0.21 -0.19 -0.04 3.95 3.93 2yspA20 SER 5 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 2yspA20 SER 6 H -0.01 -0.11 -0.50 -0.55 8.46 7.30 2yspA20 SER 6 HA -0.01 0.25 0.62 -0.75 4.49 4.59 2yspA20 SER 6 HB2 -0.01 0.13 -0.11 -0.04 3.95 3.92 2yspA20 SER 6 HB3 -0.01 -0.13 -0.02 -0.04 3.93 3.72 2yspA20 GLY 7 H -0.01 -0.03 -0.15 -0.55 8.43 7.70 2yspA20 GLY 7 HA2 -0.01 0.20 0.49 -0.51 4.01 4.18 2yspA20 GLY 7 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 2yspA20 THR 8 H -0.01 0.23 -0.05 -0.55 8.28 7.90 2yspA20 THR 8 HA -0.01 0.12 0.75 -0.75 4.39 4.49 2yspA20 THR 8 HB -0.01 0.04 0.00 -0.04 4.32 4.32 2yspA20 THR 8 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2yspA20 GLY 9 H -0.01 0.13 0.12 -0.55 8.43 8.12 2yspA20 GLY 9 HA2 -0.01 0.06 0.28 -0.51 4.01 3.84 2yspA20 GLY 9 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2yspA20 GLU 10 H -0.01 -0.08 -0.43 -0.55 8.60 7.54 2yspA20 GLU 10 HA -0.01 0.23 0.88 -0.75 4.29 4.64 2yspA20 GLU 10 HB2 -0.01 -0.09 -0.19 -0.04 2.09 1.75 2yspA20 GLU 10 HB3 -0.01 -0.03 -0.13 -0.04 1.99 1.79 2yspA20 GLU 10 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2yspA20 GLU 10 HG3 -0.01 0.24 -0.22 -0.04 2.34 2.30 2yspA20 LYS 11 H -0.01 -0.03 -0.00 -0.55 8.42 7.82 2yspA20 LYS 11 HA 0.01 0.08 0.42 -0.75 4.32 4.07 2yspA20 LYS 11 HB2 0.03 0.02 -0.03 -0.04 1.87 1.85 2yspA20 LYS 11 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.72 2yspA20 LYS 11 HG2 -0.01 -0.15 0.04 -0.04 1.46 1.30 2yspA20 LYS 11 HG3 0.02 0.36 -0.13 -0.04 1.46 1.67 2yspA20 LYS 11 HD2 -0.05 -0.13 0.14 -0.04 1.69 1.61 2yspA20 LYS 11 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 2yspA20 LYS 11 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 2yspA20 LYS 11 HE3 -0.01 0.02 0.03 -0.04 2.99 3.00 2yspA20 PRO 12 HA -0.10 0.11 0.41 -0.51 4.44 4.35 2yspA20 PRO 12 HB2 -0.41 -0.02 0.03 -0.04 2.28 1.84 2yspA20 PRO 12 HB3 -0.12 0.03 0.14 -0.04 2.02 2.03 2yspA20 PRO 12 HG2 0.08 0.02 0.30 -0.04 2.03 2.40 2yspA20 PRO 12 HG3 0.02 0.09 0.25 -0.04 2.03 2.35 2yspA20 PRO 12 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 2yspA20 PRO 12 HD3 0.01 0.18 0.25 -0.04 3.65 4.04 2yspA20 TYR 13 H 0.10 0.26 0.10 -0.55 8.29 8.20 2yspA20 TYR 13 HA 0.05 0.17 0.74 -0.75 4.56 4.78 2yspA20 TYR 13 HB2 0.12 0.16 0.04 -0.04 3.06 3.34 2yspA20 TYR 13 HB3 0.11 -0.07 -0.05 -0.04 2.98 2.93 2yspA20 TYR 13 HD2 0.06 0.06 -0.21 -0.04 7.15 7.03 2yspA20 TYR 13 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 2yspA20 LYS 14 H 0.21 0.22 0.09 -0.55 8.42 8.39 2yspA20 LYS 14 HA 0.09 0.15 0.77 -0.75 4.32 4.58 2yspA20 LYS 14 HB2 0.04 0.11 -0.19 -0.04 1.87 1.79 2yspA20 LYS 14 HB3 0.06 0.00 -0.00 -0.04 1.79 1.81 2yspA20 LYS 14 HG2 0.03 0.04 -0.05 -0.04 1.46 1.45 2yspA20 LYS 14 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.36 2yspA20 LYS 14 HD2 0.04 -0.01 -0.19 -0.04 1.69 1.49 2yspA20 LYS 14 HD3 0.05 -0.12 -1.11 -0.04 1.68 0.46 2yspA20 LYS 14 HE2 0.02 0.00 -0.10 -0.04 2.99 2.87 2yspA20 LYS 14 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.80 2yspA20 CYS 15 H 0.11 0.32 0.14 -0.55 8.50 8.53 2yspA20 CYS 15 HA 0.14 0.15 0.64 -0.75 4.58 4.77 2yspA20 CYS 15 HB2 0.38 0.09 0.06 -0.04 2.97 3.45 2yspA20 CYS 15 HB3 0.20 -0.28 0.27 -0.04 2.97 3.12 2yspA20 GLU 16 H 0.05 0.25 0.16 -0.55 8.60 8.51 2yspA20 GLU 16 HA 0.01 0.19 0.67 -0.75 4.29 4.41 2yspA20 GLU 16 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2yspA20 GLU 16 HB3 0.01 0.02 0.17 -0.04 1.99 2.14 2yspA20 GLU 16 HG2 -0.01 0.02 0.12 -0.04 2.34 2.44 2yspA20 GLU 16 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2yspA20 LYS 17 H -0.02 -0.10 -0.58 -0.55 8.42 7.16 2yspA20 LYS 17 HA -0.13 0.27 0.87 -0.75 4.32 4.58 2yspA20 LYS 17 HB2 -0.53 -0.12 0.00 -0.04 1.87 1.19 2yspA20 LYS 17 HB3 -0.64 0.05 -0.01 -0.04 1.79 1.14 2yspA20 LYS 17 HG2 -0.10 -0.02 -0.54 -0.04 1.46 0.76 2yspA20 LYS 17 HG3 -0.15 0.01 -0.09 -0.04 1.46 1.19 2yspA20 LYS 17 HD2 -0.12 -0.03 -0.00 -0.04 1.69 1.49 2yspA20 LYS 17 HD3 -0.14 0.03 0.07 -0.04 1.68 1.60 2yspA20 LYS 17 HE2 -0.05 0.12 0.02 -0.04 2.99 3.03 2yspA20 LYS 17 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2yspA20 CYS 18 H -0.02 -0.20 0.06 -0.55 8.50 7.80 2yspA20 CYS 18 HA -0.00 0.29 0.94 -0.75 4.58 5.06 2yspA20 CYS 18 HB2 0.13 0.08 -0.03 -0.04 2.97 3.11 2yspA20 CYS 18 HB3 0.20 0.04 -0.08 -0.04 2.97 3.09 2yspA20 GLY 19 H 0.08 -0.17 0.15 -0.55 8.43 7.94 2yspA20 GLY 19 HA2 0.01 0.13 0.40 -0.51 4.01 4.04 2yspA20 GLY 19 HA3 0.01 0.25 0.98 -0.51 4.01 4.74 2yspA20 LYS 20 H 0.03 0.01 0.27 -0.55 8.42 8.18 2yspA20 LYS 20 HA -0.15 0.29 0.92 -0.75 4.32 4.63 2yspA20 LYS 20 HB2 -0.14 -0.09 0.00 -0.04 1.87 1.61 2yspA20 LYS 20 HB3 -0.55 0.01 0.10 -0.04 1.79 1.30 2yspA20 LYS 20 HG2 0.01 -0.09 -0.48 -0.04 1.46 0.86 2yspA20 LYS 20 HG3 -0.08 0.02 -0.09 -0.04 1.46 1.27 2yspA20 LYS 20 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.50 2yspA20 LYS 20 HD3 -0.08 0.14 0.00 -0.04 1.68 1.70 2yspA20 LYS 20 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2yspA20 LYS 20 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2yspA20 GLY 21 H -0.53 0.24 0.16 -0.55 8.43 7.75 2yspA20 GLY 21 HA2 -0.18 0.22 0.94 -0.51 4.01 4.49 2yspA20 GLY 21 HA3 -0.19 0.06 0.29 -0.51 4.01 3.66 2yspA20 TYR 22 H 0.04 0.41 0.08 -0.55 8.29 8.27 2yspA20 TYR 22 HA 0.02 0.15 0.86 -0.75 4.56 4.83 2yspA20 TYR 22 HB2 0.03 -0.00 -0.07 -0.04 3.06 2.98 2yspA20 TYR 22 HB3 -0.00 -0.04 0.02 -0.04 2.98 2.92 2yspA20 TYR 22 HD2 -0.03 -0.01 -0.13 -0.04 7.15 6.94 2yspA20 TYR 22 HE2 -0.20 0.01 -0.11 -0.04 6.85 6.51 2yspA20 ASN 23 H 0.16 0.15 0.17 -0.55 8.53 8.46 2yspA20 ASN 23 HA 0.13 0.15 0.69 -0.75 4.76 4.98 2yspA20 ASN 23 HB2 0.08 0.07 0.09 -0.04 2.88 3.08 2yspA20 ASN 23 HB3 0.07 0.04 0.10 -0.04 2.79 2.97 2yspA20 ASN 23 HD21 0.06 0.06 -0.02 -0.04 7.03 7.09 2yspA20 ASN 23 HD22 0.07 0.00 0.00 -0.04 7.74 7.78 2yspA20 SER 24 H 0.18 0.01 0.09 -0.55 8.46 8.19 2yspA20 SER 24 HA 0.19 0.26 0.83 -0.75 4.49 5.02 2yspA20 SER 24 HB2 0.18 -0.09 0.14 -0.04 3.95 4.14 2yspA20 SER 24 HB3 0.16 -0.00 0.11 -0.04 3.93 4.16 2yspA20 LYS 25 H 0.20 0.28 0.17 -0.55 8.42 8.51 2yspA20 LYS 25 HA -0.78 0.10 0.34 -0.75 4.32 3.23 2yspA20 LYS 25 HB2 -0.24 0.05 0.08 -0.04 1.87 1.73 2yspA20 LYS 25 HB3 0.21 0.09 0.12 -0.04 1.79 2.16 2yspA20 LYS 25 HG2 0.04 -0.01 -0.22 -0.04 1.46 1.24 2yspA20 LYS 25 HG3 0.05 0.08 -0.04 -0.04 1.46 1.52 2yspA20 LYS 25 HD2 0.17 0.09 0.08 -0.04 1.69 1.99 2yspA20 LYS 25 HD3 0.12 -0.18 0.13 -0.04 1.68 1.72 2yspA20 LYS 25 HE2 0.07 0.03 0.03 -0.04 2.99 3.08 2yspA20 LYS 25 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 2yspA20 PHE 26 H 0.14 0.04 -0.37 -0.55 8.34 7.60 2yspA20 PHE 26 HA -0.08 0.14 0.38 -0.75 4.62 4.30 2yspA20 PHE 26 HB2 -0.03 0.08 0.06 -0.04 3.15 3.22 2yspA20 PHE 26 HB3 -0.03 -0.07 0.07 -0.04 3.06 2.99 2yspA20 PHE 26 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.16 2yspA20 PHE 26 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.30 2yspA20 PHE 26 HZ -0.03 0.05 -0.05 -0.04 7.32 7.25 2yspA20 ASN 27 H -0.12 0.12 -0.17 -0.55 8.53 7.82 2yspA20 ASN 27 HA -0.84 0.10 0.36 -0.75 4.76 3.62 2yspA20 ASN 27 HB2 -0.21 0.04 0.09 -0.04 2.88 2.76 2yspA20 ASN 27 HB3 -0.56 0.06 0.01 -0.04 2.79 2.25 2yspA20 ASN 27 HD21 0.15 -0.14 0.14 -0.04 7.03 7.14 2yspA20 ASN 27 HD22 0.15 0.06 0.08 -0.04 7.74 8.00 2yspA20 LEU 28 H -0.37 0.24 -0.33 -0.55 8.37 7.36 2yspA20 LEU 28 HA -0.40 0.02 0.34 -0.75 4.35 3.55 2yspA20 LEU 28 HB2 -0.19 -0.02 -0.03 -0.04 1.64 1.36 2yspA20 LEU 28 HB3 -0.45 0.11 0.04 -0.04 1.64 1.30 2yspA20 LEU 28 HG -0.08 0.03 -0.17 -0.04 1.64 1.38 2yspA20 LEU 28 HD13 0.23 -0.03 -0.17 -0.04 0.93 0.92 2yspA20 LEU 28 HD23 -0.25 0.01 -0.08 -0.04 0.89 0.52 2yspA20 ASP 29 H -0.28 0.61 -0.13 -0.55 8.40 8.06 2yspA20 ASP 29 HA -0.13 0.02 0.35 -0.75 4.63 4.11 2yspA20 ASP 29 HB2 -0.11 0.15 0.16 -0.04 2.71 2.87 2yspA20 ASP 29 HB3 -0.09 0.01 0.11 -0.04 2.70 2.69 2yspA20 MET 30 H -0.33 0.53 -0.10 -0.55 8.47 8.03 2yspA20 MET 30 HA -0.13 0.06 0.42 -0.75 4.52 4.12 2yspA20 MET 30 HB2 -0.50 0.05 0.13 -0.04 2.15 1.78 2yspA20 MET 30 HB3 -0.21 0.00 -0.04 -0.04 2.03 1.74 2yspA20 MET 30 HG2 -0.08 -0.03 0.01 -0.04 2.63 2.48 2yspA20 MET 30 HG3 -0.16 -0.04 -0.01 -0.04 2.56 2.32 2yspA20 MET 30 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.10 2yspA20 HIS 31 H -0.28 0.56 -0.11 -0.55 8.41 8.04 2yspA20 HIS 31 HA -0.22 -0.01 0.35 -0.75 4.63 3.99 2yspA20 HIS 31 HB2 -0.48 -0.01 0.09 -0.04 3.26 2.83 2yspA20 HIS 31 HB3 -0.42 0.01 0.19 -0.04 3.20 2.94 2yspA20 HIS 31 HD2 0.17 -0.05 -0.10 -0.04 6.97 6.95 2yspA20 HIS 31 HE1 0.05 0.03 -0.07 -0.04 7.75 7.72 2yspA20 GLN 32 H -0.16 0.73 -0.17 -0.55 8.47 8.32 2yspA20 GLN 32 HA -0.18 -0.13 0.29 -0.75 4.36 3.59 2yspA20 GLN 32 HB2 -0.10 0.28 0.12 -0.04 2.15 2.41 2yspA20 GLN 32 HB3 -0.06 -0.01 -0.07 -0.04 2.02 1.84 2yspA20 GLN 32 HG2 -0.00 -0.14 0.01 -0.04 2.40 2.24 2yspA20 GLN 32 HG3 -0.06 0.17 -0.00 -0.04 2.39 2.46 2yspA20 GLN 32 HE21 -0.08 -0.03 -0.19 -0.04 6.97 6.63 2yspA20 GLN 32 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2yspA20 LYS 33 H -0.15 0.30 -0.36 -0.55 8.42 7.66 2yspA20 LYS 33 HA -0.08 0.02 0.29 -0.75 4.32 3.79 2yspA20 LYS 33 HB2 -0.11 0.14 0.11 -0.04 1.87 1.96 2yspA20 LYS 33 HB3 -0.07 -0.07 0.02 -0.04 1.79 1.62 2yspA20 LYS 33 HG2 -0.06 -0.05 0.06 -0.04 1.46 1.37 2yspA20 LYS 33 HG3 -0.09 0.15 0.17 -0.04 1.46 1.65 2yspA20 LYS 33 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.55 2yspA20 LYS 33 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.60 2yspA20 LYS 33 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 2yspA20 LYS 33 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.87 2yspA20 VAL 34 H -0.27 0.47 -0.26 -0.55 8.24 7.63 2yspA20 VAL 34 HA -0.16 -0.09 0.36 -0.75 4.13 3.48 2yspA20 VAL 34 HB -0.82 0.02 0.09 -0.04 2.12 1.38 2yspA20 VAL 34 HG13 -0.20 -0.05 -0.09 -0.04 0.97 0.60 2yspA20 VAL 34 HG23 -0.10 -0.04 0.10 -0.04 0.95 0.87 2yspA20 HIS 35 H -0.47 0.42 -0.23 -0.55 8.41 7.59 2yspA20 HIS 35 HA -0.06 0.02 0.62 -0.75 4.63 4.46 2yspA20 HIS 35 HB2 -0.09 0.11 0.01 -0.04 3.26 3.24 2yspA20 HIS 35 HB3 -0.05 -0.13 0.14 -0.04 3.20 3.11 2yspA20 HIS 35 HD2 -0.24 0.00 -0.03 -0.04 6.97 6.66 2yspA20 HIS 35 HE1 0.07 0.00 -0.11 -0.04 7.75 7.67 2yspA20 THR 36 H 0.08 0.06 0.12 -0.55 8.28 8.00 2yspA20 THR 36 HA 0.01 -0.04 0.28 -0.75 4.39 3.90 2yspA20 THR 36 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 2yspA20 THR 36 HG23 0.00 0.05 -0.30 -0.04 1.22 0.93 2yspA20 GLY 37 H 0.00 -0.10 -0.65 -0.55 8.43 7.15 2yspA20 GLY 37 HA2 -0.02 0.17 0.61 -0.51 4.01 4.27 2yspA20 GLY 37 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 2yspA20 GLU 38 H -0.01 0.10 0.08 -0.55 8.60 8.22 2yspA20 GLU 38 HA -0.00 0.01 0.30 -0.75 4.29 3.85 2yspA20 GLU 38 HB2 -0.00 -0.09 -0.19 -0.04 2.09 1.76 2yspA20 GLU 38 HB3 -0.00 0.16 0.00 -0.04 1.99 2.11 2yspA20 GLU 38 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2yspA20 GLU 38 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 2yspA20 ARG 39 H -0.01 -0.03 -0.26 -0.55 8.46 7.61 2yspA20 ARG 39 HA -0.01 0.16 0.36 -0.75 4.34 4.11 2yspA20 ARG 39 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.89 2yspA20 ARG 39 HB3 -0.01 -0.14 -0.01 -0.04 1.80 1.60 2yspA20 ARG 39 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2yspA20 ARG 39 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.63 2yspA20 ARG 39 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2yspA20 ARG 39 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2yspA20 PRO 40 HA -0.00 0.13 0.41 -0.51 4.44 4.47 2yspA20 PRO 40 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 2yspA20 PRO 40 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2yspA20 PRO 40 HG2 -0.00 -0.05 0.11 -0.04 2.03 2.05 2yspA20 PRO 40 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2yspA20 PRO 40 HD2 -0.01 0.03 0.24 -0.04 3.68 3.90 2yspA20 PRO 40 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2yspA20 SER 41 H -0.01 0.08 -0.11 -0.55 8.46 7.89 2yspA20 SER 41 HA -0.00 0.03 0.32 -0.75 4.49 4.08 2yspA20 SER 41 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 2yspA20 SER 41 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2yspA20 GLY 42 H -0.01 0.09 -0.22 -0.55 8.43 7.74 2yspA20 GLY 42 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2yspA20 GLY 42 HA3 -0.00 0.27 0.90 -0.51 4.01 4.67 2yspA20 PRO 43 HA -0.00 0.08 0.32 -0.51 4.44 4.33 2yspA20 PRO 43 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 2yspA20 PRO 43 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 2yspA20 PRO 43 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.98 2yspA20 PRO 43 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2yspA20 PRO 43 HD2 -0.00 0.48 0.22 -0.04 3.68 4.34 2yspA20 PRO 43 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 2yspA20 SER 44 H -0.00 0.06 -0.69 -0.55 8.46 7.29 2yspA20 SER 44 HA -0.00 0.02 0.25 -0.75 4.49 4.01 2yspA20 SER 44 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.89 2yspA20 SER 44 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.78 2yspA20 SER 45 H -0.01 0.20 -0.19 -0.55 8.46 7.92 2yspA20 SER 45 HA -0.00 0.16 0.65 -0.75 4.49 4.54 2yspA20 SER 45 HB2 -0.01 -0.08 -0.09 -0.04 3.95 3.72 2yspA20 SER 45 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 2yspA20 GLY 46 H -0.00 0.17 0.03 -0.55 8.43 8.08 2yspA20 GLY 46 HA2 -0.01 0.29 0.77 -0.51 4.01 4.55 2yspA20 GLY 46 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70