============================================================================= 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 -7.813 1.444 -1.098 -99.200 -91.000 TYR 22 0.840 -1.673 -1.545 4.941 -99.200 -91.000 PHE 26 1.000 -7.818 7.026 9.133 -99.200 -91.000 HIS 31 0.900 2.485 1.082 5.744 -99.200 -91.000 HIS 35 0.900 6.865 2.396 3.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA2 GLY 1 HA2 -0.00 -0.08 0.23 -0.51 4.01 3.65 2yspA2 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2yspA2 SER 2 H -0.00 0.22 0.14 -0.55 8.46 8.27 2yspA2 SER 2 HA -0.00 0.04 0.50 -0.75 4.49 4.28 2yspA2 SER 2 HB2 0.00 0.18 -0.20 -0.04 3.95 3.89 2yspA2 SER 2 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.76 2yspA2 SER 3 H -0.00 0.20 0.19 -0.55 8.46 8.30 2yspA2 SER 3 HA -0.00 0.22 0.85 -0.75 4.49 4.81 2yspA2 SER 3 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2yspA2 SER 3 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 2yspA2 GLY 4 H -0.00 0.13 -0.00 -0.55 8.43 8.01 2yspA2 GLY 4 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.91 2yspA2 GLY 4 HA3 -0.00 0.13 0.43 -0.51 4.01 4.05 2yspA2 SER 5 H -0.01 0.08 0.11 -0.55 8.46 8.10 2yspA2 SER 5 HA -0.01 0.17 0.62 -0.75 4.49 4.52 2yspA2 SER 5 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 2yspA2 SER 5 HB3 -0.01 -0.05 -0.05 -0.04 3.93 3.78 2yspA2 SER 6 H -0.02 0.19 0.06 -0.55 8.46 8.14 2yspA2 SER 6 HA -0.02 0.12 0.86 -0.75 4.49 4.69 2yspA2 SER 6 HB2 -0.03 0.03 0.24 -0.04 3.95 4.14 2yspA2 SER 6 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 2yspA2 GLY 7 H -0.02 0.18 -0.02 -0.55 8.43 8.02 2yspA2 GLY 7 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.79 2yspA2 GLY 7 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 2yspA2 THR 8 H -0.02 0.03 0.06 -0.55 8.28 7.80 2yspA2 THR 8 HA -0.02 0.12 0.40 -0.75 4.39 4.14 2yspA2 THR 8 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 2yspA2 THR 8 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2yspA2 GLY 9 H -0.02 0.13 0.17 -0.55 8.43 8.17 2yspA2 GLY 9 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.76 2yspA2 GLY 9 HA3 -0.02 0.21 0.90 -0.51 4.01 4.59 2yspA2 GLU 10 H -0.02 0.18 0.12 -0.55 8.60 8.34 2yspA2 GLU 10 HA -0.02 0.20 0.92 -0.75 4.29 4.63 2yspA2 GLU 10 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.07 2yspA2 GLU 10 HB3 -0.03 0.05 -0.05 -0.04 1.99 1.92 2yspA2 GLU 10 HG2 -0.02 0.10 -0.01 -0.04 2.34 2.37 2yspA2 GLU 10 HG3 -0.02 -0.09 -0.31 -0.04 2.34 1.89 2yspA2 LYS 11 H -0.03 0.25 0.10 -0.55 8.42 8.19 2yspA2 LYS 11 HA -0.05 0.17 0.93 -0.75 4.32 4.62 2yspA2 LYS 11 HB2 -0.02 -0.01 -0.05 -0.04 1.87 1.75 2yspA2 LYS 11 HB3 -0.03 -0.04 -0.14 -0.04 1.79 1.53 2yspA2 LYS 11 HG2 -0.03 -0.05 -0.03 -0.04 1.46 1.32 2yspA2 LYS 11 HG3 -0.01 0.14 0.03 -0.04 1.46 1.58 2yspA2 LYS 11 HD2 -0.06 -0.28 0.05 -0.04 1.69 1.36 2yspA2 LYS 11 HD3 -0.06 0.07 -0.09 -0.04 1.68 1.56 2yspA2 LYS 11 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2yspA2 LYS 11 HE3 -0.01 0.04 0.15 -0.04 2.99 3.12 2yspA2 PRO 12 HA -0.16 0.08 0.46 -0.51 4.44 4.31 2yspA2 PRO 12 HB2 -0.83 0.01 0.03 -0.04 2.28 1.45 2yspA2 PRO 12 HB3 -0.27 0.01 0.13 -0.04 2.02 1.85 2yspA2 PRO 12 HG2 -0.46 0.07 0.24 -0.04 2.03 1.84 2yspA2 PRO 12 HG3 -0.24 0.06 0.21 -0.04 2.03 2.01 2yspA2 PRO 12 HD2 -0.07 0.05 0.20 -0.04 3.68 3.81 2yspA2 PRO 12 HD3 -0.10 0.16 0.21 -0.04 3.65 3.89 2yspA2 TYR 13 H -0.11 0.13 -0.00 -0.55 8.29 7.76 2yspA2 TYR 13 HA 0.04 0.24 0.86 -0.75 4.56 4.94 2yspA2 TYR 13 HB2 0.10 0.12 0.02 -0.04 3.06 3.26 2yspA2 TYR 13 HB3 0.08 -0.11 0.08 -0.04 2.98 2.99 2yspA2 TYR 13 HD2 0.06 0.11 -0.21 -0.04 7.15 7.07 2yspA2 TYR 13 HE2 0.04 -0.09 -0.02 -0.04 6.85 6.74 2yspA2 LYS 14 H 0.21 0.15 0.04 -0.55 8.42 8.28 2yspA2 LYS 14 HA 0.08 0.12 0.52 -0.75 4.32 4.29 2yspA2 LYS 14 HB2 0.03 0.05 -0.03 -0.04 1.87 1.88 2yspA2 LYS 14 HB3 0.04 0.24 -0.14 -0.04 1.79 1.89 2yspA2 LYS 14 HG2 0.08 -0.07 -0.12 -0.04 1.46 1.31 2yspA2 LYS 14 HG3 0.05 -0.05 -0.11 -0.04 1.46 1.31 2yspA2 LYS 14 HD2 0.02 0.00 -0.10 -0.04 1.69 1.58 2yspA2 LYS 14 HD3 0.02 0.08 -0.13 -0.04 1.68 1.61 2yspA2 LYS 14 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 2yspA2 LYS 14 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2yspA2 CYS 15 H 0.11 0.35 0.11 -0.55 8.50 8.52 2yspA2 CYS 15 HA 0.13 0.11 0.51 -0.75 4.58 4.57 2yspA2 CYS 15 HB2 0.32 0.08 0.10 -0.04 2.97 3.43 2yspA2 CYS 15 HB3 0.17 -0.37 0.32 -0.04 2.97 3.04 2yspA2 GLU 16 H 0.04 0.23 0.22 -0.55 8.60 8.56 2yspA2 GLU 16 HA 0.01 0.16 0.49 -0.75 4.29 4.20 2yspA2 GLU 16 HB2 0.00 0.04 0.19 -0.04 2.09 2.27 2yspA2 GLU 16 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 2yspA2 GLU 16 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2yspA2 GLU 16 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 2yspA2 LYS 17 H -0.03 -0.07 -0.89 -0.55 8.42 6.88 2yspA2 LYS 17 HA -0.12 0.27 0.88 -0.75 4.32 4.59 2yspA2 LYS 17 HB2 -0.47 -0.13 -0.01 -0.04 1.87 1.22 2yspA2 LYS 17 HB3 -0.68 0.07 -0.02 -0.04 1.79 1.11 2yspA2 LYS 17 HG2 -0.13 0.10 -0.03 -0.04 1.46 1.36 2yspA2 LYS 17 HG3 -0.09 -0.13 -0.34 -0.04 1.46 0.86 2yspA2 LYS 17 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.55 2yspA2 LYS 17 HD3 -0.15 0.06 0.02 -0.04 1.68 1.57 2yspA2 LYS 17 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2yspA2 LYS 17 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.83 2yspA2 CYS 18 H -0.03 -0.19 0.08 -0.55 8.50 7.81 2yspA2 CYS 18 HA 0.00 0.29 0.94 -0.75 4.58 5.06 2yspA2 CYS 18 HB2 0.13 0.07 -0.04 -0.04 2.97 3.09 2yspA2 CYS 18 HB3 0.21 0.06 -0.07 -0.04 2.97 3.13 2yspA2 GLY 19 H 0.06 -0.18 0.26 -0.55 8.43 8.02 2yspA2 GLY 19 HA2 0.01 0.12 0.34 -0.51 4.01 3.97 2yspA2 GLY 19 HA3 0.01 0.25 0.98 -0.51 4.01 4.74 2yspA2 LYS 20 H 0.03 -0.13 0.26 -0.55 8.42 8.03 2yspA2 LYS 20 HA -0.14 0.29 0.82 -0.75 4.32 4.54 2yspA2 LYS 20 HB2 -0.02 -0.11 0.09 -0.04 1.87 1.79 2yspA2 LYS 20 HB3 -0.67 0.02 0.03 -0.04 1.79 1.13 2yspA2 LYS 20 HG2 -0.01 0.04 -0.18 -0.04 1.46 1.27 2yspA2 LYS 20 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2yspA2 LYS 20 HD2 -0.16 0.00 0.01 -0.04 1.69 1.50 2yspA2 LYS 20 HD3 -0.19 0.01 0.08 -0.04 1.68 1.54 2yspA2 LYS 20 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2yspA2 LYS 20 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 2yspA2 GLY 21 H -0.51 0.21 0.13 -0.55 8.43 7.72 2yspA2 GLY 21 HA2 -0.17 0.17 0.90 -0.51 4.01 4.39 2yspA2 GLY 21 HA3 -0.20 0.14 0.24 -0.51 4.01 3.69 2yspA2 TYR 22 H 0.04 0.29 -0.05 -0.55 8.29 8.02 2yspA2 TYR 22 HA 0.04 0.15 0.83 -0.75 4.56 4.82 2yspA2 TYR 22 HB2 0.10 -0.03 -0.06 -0.04 3.06 3.03 2yspA2 TYR 22 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.97 2yspA2 TYR 22 HD2 -0.00 -0.03 -0.13 -0.04 7.15 6.95 2yspA2 TYR 22 HE2 -0.20 -0.00 -0.10 -0.04 6.85 6.51 2yspA2 ASN 23 H 0.14 0.18 0.12 -0.55 8.53 8.42 2yspA2 ASN 23 HA 0.03 0.12 0.59 -0.75 4.76 4.74 2yspA2 ASN 23 HB2 0.07 -0.04 0.14 -0.04 2.88 3.00 2yspA2 ASN 23 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 2yspA2 ASN 23 HD21 0.05 -0.05 0.09 -0.04 7.03 7.07 2yspA2 ASN 23 HD22 0.01 0.09 0.00 -0.04 7.74 7.79 2yspA2 SER 24 H 0.18 0.05 0.02 -0.55 8.46 8.16 2yspA2 SER 24 HA 0.20 0.19 0.72 -0.75 4.49 4.85 2yspA2 SER 24 HB2 0.15 0.01 0.17 -0.04 3.95 4.24 2yspA2 SER 24 HB3 0.17 -0.12 0.03 -0.04 3.93 3.97 2yspA2 LYS 25 H 0.34 0.28 0.18 -0.55 8.42 8.67 2yspA2 LYS 25 HA -0.30 0.09 0.33 -0.75 4.32 3.68 2yspA2 LYS 25 HB2 -0.20 0.04 0.04 -0.04 1.87 1.70 2yspA2 LYS 25 HB3 -0.04 0.10 0.12 -0.04 1.79 1.94 2yspA2 LYS 25 HG2 0.13 0.10 0.05 -0.04 1.46 1.70 2yspA2 LYS 25 HG3 0.16 -0.16 0.16 -0.04 1.46 1.59 2yspA2 LYS 25 HD2 0.14 -0.00 -0.03 -0.04 1.69 1.76 2yspA2 LYS 25 HD3 0.08 0.03 -0.49 -0.04 1.68 1.26 2yspA2 LYS 25 HE2 0.06 0.04 -0.02 -0.04 2.99 3.02 2yspA2 LYS 25 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 2yspA2 PHE 26 H 0.21 0.07 -0.28 -0.55 8.34 7.79 2yspA2 PHE 26 HA -0.04 0.11 0.32 -0.75 4.62 4.26 2yspA2 PHE 26 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 2yspA2 PHE 26 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.98 2yspA2 PHE 26 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.11 2yspA2 PHE 26 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.31 2yspA2 PHE 26 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2yspA2 ASN 27 H 0.13 0.12 -0.34 -0.55 8.53 7.90 2yspA2 ASN 27 HA -0.09 0.09 0.37 -0.75 4.76 4.37 2yspA2 ASN 27 HB2 0.06 0.14 0.13 -0.04 2.88 3.18 2yspA2 ASN 27 HB3 -0.19 0.03 -0.03 -0.04 2.79 2.56 2yspA2 ASN 27 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 2yspA2 ASN 27 HD22 0.10 0.03 0.01 -0.04 7.74 7.84 2yspA2 LEU 28 H -0.13 0.30 -0.19 -0.55 8.37 7.80 2yspA2 LEU 28 HA -0.42 0.03 0.35 -0.75 4.35 3.55 2yspA2 LEU 28 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.61 2yspA2 LEU 28 HB3 -0.17 0.06 0.12 -0.04 1.64 1.61 2yspA2 LEU 28 HG -0.02 0.04 -0.30 -0.04 1.64 1.32 2yspA2 LEU 28 HD13 0.24 -0.02 -0.16 -0.04 0.93 0.95 2yspA2 LEU 28 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 2yspA2 ASP 29 H -0.18 0.60 0.03 -0.55 8.40 8.30 2yspA2 ASP 29 HA -0.13 -0.00 0.30 -0.75 4.63 4.05 2yspA2 ASP 29 HB2 -0.14 -0.04 0.07 -0.04 2.71 2.56 2yspA2 ASP 29 HB3 -0.21 0.06 0.09 -0.04 2.70 2.59 2yspA2 MET 30 H -0.29 0.29 -0.74 -0.55 8.47 7.18 2yspA2 MET 30 HA -0.21 0.07 0.60 -0.75 4.52 4.23 2yspA2 MET 30 HB2 -0.31 0.12 0.18 -0.04 2.15 2.11 2yspA2 MET 30 HB3 -0.22 -0.04 -0.00 -0.04 2.03 1.73 2yspA2 MET 30 HG2 -0.42 -0.03 -0.01 -0.04 2.63 2.13 2yspA2 MET 30 HG3 -0.94 0.18 0.05 -0.04 2.56 1.81 2yspA2 MET 30 HE3 -0.10 -0.00 -0.02 -0.04 2.10 1.94 2yspA2 HIS 31 H -0.16 0.66 0.21 -0.55 8.41 8.57 2yspA2 HIS 31 HA -0.17 -0.01 0.34 -0.75 4.63 4.05 2yspA2 HIS 31 HB2 -0.36 -0.01 0.12 -0.04 3.26 2.97 2yspA2 HIS 31 HB3 -0.39 0.02 0.16 -0.04 3.20 2.94 2yspA2 HIS 31 HD2 0.13 -0.03 -0.18 -0.04 6.97 6.84 2yspA2 HIS 31 HE1 0.04 0.04 -0.02 -0.04 7.75 7.77 2yspA2 GLN 32 H -0.10 0.42 -1.03 -0.55 8.47 7.21 2yspA2 GLN 32 HA -0.00 -0.07 0.34 -0.75 4.36 3.87 2yspA2 GLN 32 HB2 -0.08 0.35 0.05 -0.04 2.15 2.43 2yspA2 GLN 32 HB3 -0.03 -0.02 -0.05 -0.04 2.02 1.87 2yspA2 GLN 32 HG2 0.03 -0.11 -0.05 -0.04 2.40 2.23 2yspA2 GLN 32 HG3 -0.03 0.08 -0.25 -0.04 2.39 2.15 2yspA2 GLN 32 HE21 -0.06 -0.10 -0.18 -0.04 6.97 6.59 2yspA2 GLN 32 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 2yspA2 LYS 33 H -0.13 0.67 -0.05 -0.55 8.42 8.36 2yspA2 LYS 33 HA -0.08 0.03 0.26 -0.75 4.32 3.78 2yspA2 LYS 33 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 2yspA2 LYS 33 HB3 -0.10 0.01 0.14 -0.04 1.79 1.80 2yspA2 LYS 33 HG2 -0.13 0.23 -0.03 -0.04 1.46 1.49 2yspA2 LYS 33 HG3 -0.12 0.01 -0.46 -0.04 1.46 0.85 2yspA2 LYS 33 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.48 2yspA2 LYS 33 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 2yspA2 LYS 33 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.77 2yspA2 LYS 33 HE3 -0.08 -0.01 -0.11 -0.04 2.99 2.75 2yspA2 VAL 34 H -0.32 0.34 -0.87 -0.55 8.24 6.84 2yspA2 VAL 34 HA -0.23 -0.00 0.36 -0.75 4.13 3.51 2yspA2 VAL 34 HB -1.08 0.09 0.13 -0.04 2.12 1.21 2yspA2 VAL 34 HG13 -0.35 -0.04 -0.06 -0.04 0.97 0.49 2yspA2 VAL 34 HG23 -0.32 -0.08 0.07 -0.04 0.95 0.58 2yspA2 HIS 35 H -0.34 0.36 -0.17 -0.55 8.41 7.72 2yspA2 HIS 35 HA -0.06 0.09 0.63 -0.75 4.63 4.54 2yspA2 HIS 35 HB2 -0.06 0.04 0.22 -0.04 3.26 3.42 2yspA2 HIS 35 HB3 -0.03 -0.02 0.06 -0.04 3.20 3.16 2yspA2 HIS 35 HD2 -0.13 0.04 0.04 -0.04 6.97 6.88 2yspA2 HIS 35 HE1 0.10 -0.01 -0.10 -0.04 7.75 7.69 2yspA2 THR 36 H -0.03 0.43 -0.05 -0.55 8.28 8.09 2yspA2 THR 36 HA 0.00 0.07 0.81 -0.75 4.39 4.52 2yspA2 THR 36 HB -0.03 0.08 -0.20 -0.04 4.32 4.12 2yspA2 THR 36 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 2yspA2 GLY 37 H 0.00 0.14 0.05 -0.55 8.43 8.08 2yspA2 GLY 37 HA2 -0.00 0.15 0.63 -0.51 4.01 4.29 2yspA2 GLY 37 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2yspA2 GLU 38 H -0.00 0.11 0.04 -0.55 8.60 8.19 2yspA2 GLU 38 HA -0.01 0.17 0.84 -0.75 4.29 4.53 2yspA2 GLU 38 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.14 2yspA2 GLU 38 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2yspA2 GLU 38 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2yspA2 GLU 38 HG3 -0.00 0.13 -0.05 -0.04 2.34 2.38 2yspA2 ARG 39 H -0.01 0.19 -0.08 -0.55 8.46 8.01 2yspA2 ARG 39 HA -0.01 0.24 0.89 -0.75 4.34 4.71 2yspA2 ARG 39 HB2 -0.02 0.01 -0.16 -0.04 1.90 1.69 2yspA2 ARG 39 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 2yspA2 ARG 39 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 2yspA2 ARG 39 HG3 -0.02 0.07 -0.06 -0.04 1.67 1.62 2yspA2 ARG 39 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 2yspA2 ARG 39 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2yspA2 PRO 40 HA -0.01 -0.03 0.45 -0.51 4.44 4.34 2yspA2 PRO 40 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.23 2yspA2 PRO 40 HB3 -0.01 0.00 0.04 -0.04 2.02 2.02 2yspA2 PRO 40 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2yspA2 PRO 40 HG3 -0.01 0.03 0.01 -0.04 2.03 2.03 2yspA2 PRO 40 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 2yspA2 PRO 40 HD3 -0.01 0.05 -0.29 -0.04 3.65 3.36 2yspA2 SER 41 H -0.01 -0.05 0.23 -0.55 8.46 8.09 2yspA2 SER 41 HA -0.01 0.23 0.87 -0.75 4.49 4.83 2yspA2 SER 41 HB2 -0.01 0.07 -0.10 -0.04 3.95 3.87 2yspA2 SER 41 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 2yspA2 GLY 42 H -0.01 -0.09 0.15 -0.55 8.43 7.94 2yspA2 GLY 42 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2yspA2 GLY 42 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2yspA2 PRO 43 HA -0.00 0.11 0.36 -0.51 4.44 4.40 2yspA2 PRO 43 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 2yspA2 PRO 43 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2yspA2 PRO 43 HG2 -0.00 0.08 -0.15 -0.04 2.03 1.91 2yspA2 PRO 43 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 2yspA2 PRO 43 HD2 -0.00 0.05 0.11 -0.04 3.68 3.80 2yspA2 PRO 43 HD3 -0.01 0.04 0.01 -0.04 3.65 3.66 2yspA2 SER 44 H -0.00 0.09 0.15 -0.55 8.46 8.15 2yspA2 SER 44 HA -0.00 0.10 0.42 -0.75 4.49 4.25 2yspA2 SER 44 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 2yspA2 SER 44 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 2yspA2 SER 45 H -0.00 0.10 -0.03 -0.55 8.46 7.98 2yspA2 SER 45 HA -0.00 0.19 0.74 -0.75 4.49 4.66 2yspA2 SER 45 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 2yspA2 SER 45 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.90 2yspA2 GLY 46 H -0.00 0.10 0.02 -0.55 8.43 8.00 2yspA2 GLY 46 HA2 -0.00 0.09 0.12 -0.51 4.01 3.71 2yspA2 GLY 46 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73