============================================================================= 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 -7.996 1.357 -1.049 -99.200 -91.000 TYR 22 0.840 -1.708 -1.554 4.819 -99.200 -91.000 PHE 26 1.000 -8.078 5.903 9.207 -99.200 -91.000 HIS 31 0.900 2.297 0.877 5.588 -99.200 -91.000 HIS 35 0.900 6.586 2.561 3.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA1 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.67 2yspA1 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.63 2yspA1 SER 2 H -0.00 0.18 0.13 -0.55 8.46 8.23 2yspA1 SER 2 HA -0.00 0.18 0.90 -0.75 4.49 4.82 2yspA1 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2yspA1 SER 2 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2yspA1 SER 3 H -0.00 0.27 0.18 -0.55 8.46 8.37 2yspA1 SER 3 HA -0.00 0.08 0.56 -0.75 4.49 4.38 2yspA1 SER 3 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 2yspA1 SER 3 HB3 -0.00 0.14 -0.15 -0.04 3.93 3.88 2yspA1 GLY 4 H -0.00 0.24 0.14 -0.55 8.43 8.26 2yspA1 GLY 4 HA2 -0.00 0.12 0.49 -0.51 4.01 4.10 2yspA1 GLY 4 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 2yspA1 SER 5 H -0.01 0.16 0.13 -0.55 8.46 8.20 2yspA1 SER 5 HA -0.01 0.06 0.65 -0.75 4.49 4.44 2yspA1 SER 5 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 2yspA1 SER 5 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 2yspA1 SER 6 H -0.01 0.09 0.19 -0.55 8.46 8.19 2yspA1 SER 6 HA -0.01 0.16 0.50 -0.75 4.49 4.39 2yspA1 SER 6 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.95 2yspA1 SER 6 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 2yspA1 GLY 7 H -0.01 -0.08 0.04 -0.55 8.43 7.84 2yspA1 GLY 7 HA2 -0.01 -0.06 0.24 -0.51 4.01 3.66 2yspA1 GLY 7 HA3 -0.01 0.32 0.91 -0.51 4.01 4.71 2yspA1 THR 8 H -0.01 -0.00 0.14 -0.55 8.28 7.86 2yspA1 THR 8 HA -0.01 0.06 0.36 -0.75 4.39 4.04 2yspA1 THR 8 HB -0.01 0.05 0.03 -0.04 4.32 4.35 2yspA1 THR 8 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.26 2yspA1 GLY 9 H -0.02 -0.08 -0.22 -0.55 8.43 7.57 2yspA1 GLY 9 HA2 -0.01 0.07 0.40 -0.51 4.01 3.95 2yspA1 GLY 9 HA3 -0.02 -0.03 0.23 -0.51 4.01 3.68 2yspA1 GLU 10 H -0.02 0.11 0.13 -0.55 8.60 8.28 2yspA1 GLU 10 HA -0.03 0.25 0.92 -0.75 4.29 4.68 2yspA1 GLU 10 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.08 2yspA1 GLU 10 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 2yspA1 GLU 10 HG2 -0.06 -0.04 -0.19 -0.04 2.34 2.01 2yspA1 GLU 10 HG3 -0.03 0.08 -0.01 -0.04 2.34 2.33 2yspA1 LYS 11 H -0.03 0.27 -0.02 -0.55 8.42 8.08 2yspA1 LYS 11 HA -0.03 0.18 0.80 -0.75 4.32 4.51 2yspA1 LYS 11 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 2yspA1 LYS 11 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2yspA1 LYS 11 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.25 2yspA1 LYS 11 HG3 -0.03 0.02 -0.27 -0.04 1.46 1.14 2yspA1 LYS 11 HD2 -0.03 -0.04 -0.30 -0.04 1.69 1.28 2yspA1 LYS 11 HD3 -0.02 -0.01 -0.37 -0.04 1.68 1.24 2yspA1 LYS 11 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.94 2yspA1 LYS 11 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 2yspA1 PRO 12 HA -0.15 0.10 0.37 -0.51 4.44 4.25 2yspA1 PRO 12 HB2 -0.75 0.01 0.03 -0.04 2.28 1.53 2yspA1 PRO 12 HB3 -0.25 0.03 0.06 -0.04 2.02 1.82 2yspA1 PRO 12 HG2 -0.66 0.00 0.01 -0.04 2.03 1.34 2yspA1 PRO 12 HG3 -0.26 0.04 0.01 -0.04 2.03 1.78 2yspA1 PRO 12 HD2 -0.10 0.13 0.22 -0.04 3.68 3.88 2yspA1 PRO 12 HD3 -0.11 0.13 -0.39 -0.04 3.65 3.23 2yspA1 TYR 13 H -0.04 0.11 -0.51 -0.55 8.29 7.30 2yspA1 TYR 13 HA 0.04 0.17 0.91 -0.75 4.56 4.93 2yspA1 TYR 13 HB2 0.11 0.15 0.15 -0.04 3.06 3.43 2yspA1 TYR 13 HB3 0.05 0.01 -0.03 -0.04 2.98 2.98 2yspA1 TYR 13 HD2 0.05 -0.01 -0.17 -0.04 7.15 6.98 2yspA1 TYR 13 HE2 0.04 -0.11 -0.02 -0.04 6.85 6.71 2yspA1 LYS 14 H 0.16 0.22 0.12 -0.55 8.42 8.37 2yspA1 LYS 14 HA 0.15 0.23 0.99 -0.75 4.32 4.94 2yspA1 LYS 14 HB2 0.06 0.07 -0.12 -0.04 1.87 1.84 2yspA1 LYS 14 HB3 0.06 0.01 -0.00 -0.04 1.79 1.82 2yspA1 LYS 14 HG2 0.05 -0.09 -0.33 -0.04 1.46 1.05 2yspA1 LYS 14 HG3 0.06 -0.03 -0.19 -0.04 1.46 1.27 2yspA1 LYS 14 HD2 0.03 0.03 -0.12 -0.04 1.69 1.58 2yspA1 LYS 14 HD3 0.03 0.01 -0.12 -0.04 1.68 1.56 2yspA1 LYS 14 HE2 0.02 -0.04 -0.30 -0.04 2.99 2.63 2yspA1 LYS 14 HE3 0.01 0.04 -0.12 -0.04 2.99 2.88 2yspA1 CYS 15 H 0.13 0.47 0.12 -0.55 8.50 8.67 2yspA1 CYS 15 HA 0.07 0.23 0.98 -0.75 4.58 5.10 2yspA1 CYS 15 HB2 0.22 0.11 -0.00 -0.04 2.97 3.26 2yspA1 CYS 15 HB3 0.22 -0.21 0.31 -0.04 2.97 3.24 2yspA1 GLU 16 H 0.02 0.30 -0.05 -0.55 8.60 8.32 2yspA1 GLU 16 HA 0.00 0.08 0.24 -0.75 4.29 3.85 2yspA1 GLU 16 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 2yspA1 GLU 16 HB3 -0.01 0.09 -0.03 -0.04 1.99 1.99 2yspA1 GLU 16 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2yspA1 GLU 16 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 2yspA1 LYS 17 H -0.11 -0.02 -0.42 -0.55 8.42 7.33 2yspA1 LYS 17 HA -0.17 0.08 0.32 -0.75 4.32 3.80 2yspA1 LYS 17 HB2 -0.62 -0.12 0.05 -0.04 1.87 1.13 2yspA1 LYS 17 HB3 -1.33 0.06 -0.04 -0.04 1.79 0.43 2yspA1 LYS 17 HG2 -0.25 0.04 0.07 -0.04 1.46 1.29 2yspA1 LYS 17 HG3 -0.18 0.07 0.08 -0.04 1.46 1.39 2yspA1 LYS 17 HD2 -0.07 0.06 0.04 -0.04 1.69 1.68 2yspA1 LYS 17 HD3 -0.11 -0.15 0.04 -0.04 1.68 1.41 2yspA1 LYS 17 HE2 -0.07 -0.11 0.05 -0.04 2.99 2.82 2yspA1 LYS 17 HE3 -0.02 0.08 0.06 -0.04 2.99 3.07 2yspA1 CYS 18 H -0.10 0.10 -0.20 -0.55 8.50 7.75 2yspA1 CYS 18 HA 0.02 0.23 0.94 -0.75 4.58 5.02 2yspA1 CYS 18 HB2 0.15 0.01 -0.06 -0.04 2.97 3.04 2yspA1 CYS 18 HB3 0.28 0.02 -0.03 -0.04 2.97 3.20 2yspA1 GLY 19 H 0.07 0.17 0.24 -0.55 8.43 8.37 2yspA1 GLY 19 HA2 0.03 -0.04 0.17 -0.51 4.01 3.66 2yspA1 GLY 19 HA3 0.03 0.25 0.94 -0.51 4.01 4.71 2yspA1 LYS 20 H 0.10 0.04 0.23 -0.55 8.42 8.24 2yspA1 LYS 20 HA -0.02 0.22 0.97 -0.75 4.32 4.73 2yspA1 LYS 20 HB2 0.03 0.03 -0.09 -0.04 1.87 1.80 2yspA1 LYS 20 HB3 0.07 -0.03 0.03 -0.04 1.79 1.81 2yspA1 LYS 20 HG2 -0.27 -0.01 -0.02 -0.04 1.46 1.12 2yspA1 LYS 20 HG3 -0.32 0.09 0.07 -0.04 1.46 1.26 2yspA1 LYS 20 HD2 -0.08 -0.01 0.09 -0.04 1.69 1.65 2yspA1 LYS 20 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2yspA1 LYS 20 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.81 2yspA1 LYS 20 HE3 -0.13 -0.02 0.02 -0.04 2.99 2.82 2yspA1 GLY 21 H -0.11 0.15 0.15 -0.55 8.43 8.07 2yspA1 GLY 21 HA2 0.07 0.19 0.81 -0.51 4.01 4.57 2yspA1 GLY 21 HA3 -0.04 0.01 0.30 -0.51 4.01 3.77 2yspA1 TYR 22 H 0.16 0.59 0.27 -0.55 8.29 8.76 2yspA1 TYR 22 HA 0.03 0.09 0.74 -0.75 4.56 4.66 2yspA1 TYR 22 HB2 0.10 0.08 -0.01 -0.04 3.06 3.18 2yspA1 TYR 22 HB3 0.09 -0.12 -0.02 -0.04 2.98 2.88 2yspA1 TYR 22 HD2 -0.01 -0.03 -0.28 -0.04 7.15 6.78 2yspA1 TYR 22 HE2 -0.25 -0.03 -0.13 -0.04 6.85 6.41 2yspA1 ASN 23 H 0.09 0.21 0.07 -0.55 8.53 8.35 2yspA1 ASN 23 HA 0.05 0.19 0.78 -0.75 4.76 5.04 2yspA1 ASN 23 HB2 0.05 -0.02 0.21 -0.04 2.88 3.08 2yspA1 ASN 23 HB3 0.02 0.08 0.25 -0.04 2.79 3.10 2yspA1 ASN 23 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 2yspA1 ASN 23 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2yspA1 SER 24 H 0.36 0.27 -0.74 -0.55 8.46 7.80 2yspA1 SER 24 HA 0.24 0.15 0.61 -0.75 4.49 4.73 2yspA1 SER 24 HB2 0.22 -0.02 -0.01 -0.04 3.95 4.10 2yspA1 SER 24 HB3 0.23 -0.23 0.08 -0.04 3.93 3.98 2yspA1 LYS 25 H 0.35 0.27 0.10 -0.55 8.42 8.58 2yspA1 LYS 25 HA -0.79 0.13 0.36 -0.75 4.32 3.26 2yspA1 LYS 25 HB2 -0.30 0.08 0.10 -0.04 1.87 1.71 2yspA1 LYS 25 HB3 0.15 0.05 0.11 -0.04 1.79 2.05 2yspA1 LYS 25 HG2 0.07 0.02 -0.28 -0.04 1.46 1.23 2yspA1 LYS 25 HG3 0.04 0.07 -0.04 -0.04 1.46 1.49 2yspA1 LYS 25 HD2 0.19 0.07 0.05 -0.04 1.69 1.95 2yspA1 LYS 25 HD3 0.17 -0.18 0.11 -0.04 1.68 1.74 2yspA1 LYS 25 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 2yspA1 LYS 25 HE3 0.08 0.05 -0.00 -0.04 2.99 3.08 2yspA1 PHE 26 H 0.20 -0.03 -0.46 -0.55 8.34 7.50 2yspA1 PHE 26 HA -0.05 0.20 0.62 -0.75 4.62 4.64 2yspA1 PHE 26 HB2 -0.01 0.07 0.03 -0.04 3.15 3.20 2yspA1 PHE 26 HB3 0.01 -0.06 0.08 -0.04 3.06 3.05 2yspA1 PHE 26 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 2yspA1 PHE 26 HE2 0.00 0.03 -0.05 -0.04 7.38 7.32 2yspA1 PHE 26 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 2yspA1 ASN 27 H 0.27 0.02 -0.08 -0.55 8.53 8.20 2yspA1 ASN 27 HA -0.06 0.08 0.35 -0.75 4.76 4.38 2yspA1 ASN 27 HB2 0.25 0.00 0.09 -0.04 2.88 3.18 2yspA1 ASN 27 HB3 0.21 0.02 0.08 -0.04 2.79 3.06 2yspA1 ASN 27 HD21 0.20 -0.02 -0.01 -0.04 7.03 7.16 2yspA1 ASN 27 HD22 0.23 0.05 -0.03 -0.04 7.74 7.94 2yspA1 LEU 28 H -0.09 0.46 -0.24 -0.55 8.37 7.95 2yspA1 LEU 28 HA -0.66 0.04 0.27 -0.75 4.35 3.24 2yspA1 LEU 28 HB2 -0.14 -0.01 -0.03 -0.04 1.64 1.42 2yspA1 LEU 28 HB3 -0.24 0.07 -0.03 -0.04 1.64 1.40 2yspA1 LEU 28 HG -0.15 -0.01 -0.26 -0.04 1.64 1.17 2yspA1 LEU 28 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.59 2yspA1 LEU 28 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.62 2yspA1 ASP 29 H -0.25 0.21 -0.57 -0.55 8.40 7.24 2yspA1 ASP 29 HA -0.16 0.03 0.36 -0.75 4.63 4.11 2yspA1 ASP 29 HB2 -0.23 0.10 0.23 -0.04 2.71 2.77 2yspA1 ASP 29 HB3 -0.38 -0.00 0.17 -0.04 2.70 2.45 2yspA1 MET 30 H -0.39 0.35 -0.03 -0.55 8.47 7.85 2yspA1 MET 30 HA -0.17 0.03 0.34 -0.75 4.52 3.97 2yspA1 MET 30 HB2 -0.24 0.08 0.12 -0.04 2.15 2.07 2yspA1 MET 30 HB3 -0.11 0.01 -0.03 -0.04 2.03 1.86 2yspA1 MET 30 HG2 -0.15 0.01 0.04 -0.04 2.63 2.50 2yspA1 MET 30 HG3 -0.44 -0.02 0.05 -0.04 2.56 2.12 2yspA1 MET 30 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2yspA1 HIS 31 H -0.13 0.33 -0.51 -0.55 8.41 7.55 2yspA1 HIS 31 HA -0.13 0.05 0.39 -0.75 4.63 4.19 2yspA1 HIS 31 HB2 -0.30 -0.02 0.01 -0.04 3.26 2.91 2yspA1 HIS 31 HB3 -0.43 0.12 0.09 -0.04 3.20 2.94 2yspA1 HIS 31 HD2 -0.00 -0.01 -0.14 -0.04 6.97 6.77 2yspA1 HIS 31 HE1 0.13 0.01 -0.04 -0.04 7.75 7.82 2yspA1 GLN 32 H -0.10 0.66 -0.04 -0.55 8.47 8.44 2yspA1 GLN 32 HA -0.00 -0.07 0.40 -0.75 4.36 3.94 2yspA1 GLN 32 HB2 -0.09 0.26 0.22 -0.04 2.15 2.49 2yspA1 GLN 32 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.91 2yspA1 GLN 32 HG2 -0.01 -0.09 0.05 -0.04 2.40 2.31 2yspA1 GLN 32 HG3 -0.07 0.21 0.00 -0.04 2.39 2.49 2yspA1 GLN 32 HE21 -0.14 -0.03 -0.41 -0.04 6.97 6.35 2yspA1 GLN 32 HE22 -0.11 -0.02 -0.05 -0.04 7.69 7.46 2yspA1 LYS 33 H -0.13 0.35 -0.67 -0.55 8.42 7.41 2yspA1 LYS 33 HA -0.09 0.05 0.51 -0.75 4.32 4.05 2yspA1 LYS 33 HB2 -0.10 0.22 0.14 -0.04 1.87 2.08 2yspA1 LYS 33 HB3 -0.08 -0.06 0.21 -0.04 1.79 1.82 2yspA1 LYS 33 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.31 2yspA1 LYS 33 HG3 -0.09 0.07 -0.05 -0.04 1.46 1.35 2yspA1 LYS 33 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 2yspA1 LYS 33 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 2yspA1 LYS 33 HE2 -0.09 0.08 0.04 -0.04 2.99 2.98 2yspA1 LYS 33 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 2yspA1 VAL 34 H -0.25 0.21 -0.81 -0.55 8.24 6.84 2yspA1 VAL 34 HA -0.21 0.17 0.97 -0.75 4.13 4.31 2yspA1 VAL 34 HB -0.87 0.14 0.12 -0.04 2.12 1.47 2yspA1 VAL 34 HG13 -0.39 -0.03 -0.08 -0.04 0.97 0.43 2yspA1 VAL 34 HG23 -0.25 -0.03 -0.11 -0.04 0.95 0.52 2yspA1 HIS 35 H -0.29 0.19 0.09 -0.55 8.41 7.85 2yspA1 HIS 35 HA -0.06 0.16 0.67 -0.75 4.63 4.64 2yspA1 HIS 35 HB2 -0.06 0.03 0.17 -0.04 3.26 3.36 2yspA1 HIS 35 HB3 -0.04 0.05 0.17 -0.04 3.20 3.34 2yspA1 HIS 35 HD2 -0.16 0.05 0.06 -0.04 6.97 6.88 2yspA1 HIS 35 HE1 0.05 0.01 -0.10 -0.04 7.75 7.66 2yspA1 THR 36 H -0.06 0.12 -0.84 -0.55 8.28 6.95 2yspA1 THR 36 HA -0.01 0.10 0.45 -0.75 4.39 4.18 2yspA1 THR 36 HB -0.04 -0.03 -0.03 -0.04 4.32 4.18 2yspA1 THR 36 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 2yspA1 GLY 37 H -0.03 0.07 -0.07 -0.55 8.43 7.86 2yspA1 GLY 37 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2yspA1 GLY 37 HA3 -0.01 0.02 0.23 -0.51 4.01 3.74 2yspA1 GLU 38 H -0.00 0.04 0.10 -0.55 8.60 8.19 2yspA1 GLU 38 HA 0.00 0.17 0.64 -0.75 4.29 4.35 2yspA1 GLU 38 HB2 -0.00 -0.10 0.21 -0.04 2.09 2.16 2yspA1 GLU 38 HB3 -0.00 0.07 0.14 -0.04 1.99 2.16 2yspA1 GLU 38 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 2yspA1 GLU 38 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 2yspA1 ARG 39 H 0.01 0.39 0.12 -0.55 8.46 8.43 2yspA1 ARG 39 HA 0.01 0.01 0.28 -0.75 4.34 3.88 2yspA1 ARG 39 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 2yspA1 ARG 39 HB3 0.01 -0.14 0.07 -0.04 1.80 1.69 2yspA1 ARG 39 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2yspA1 ARG 39 HG3 0.02 0.08 0.02 -0.04 1.67 1.75 2yspA1 ARG 39 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 2yspA1 ARG 39 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2yspA1 PRO 40 HA 0.00 0.11 0.40 -0.51 4.44 4.45 2yspA1 PRO 40 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 2yspA1 PRO 40 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2yspA1 PRO 40 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2yspA1 PRO 40 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2yspA1 PRO 40 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2yspA1 PRO 40 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 2yspA1 SER 41 H 0.00 -0.02 -0.64 -0.55 8.46 7.26 2yspA1 SER 41 HA 0.00 0.08 0.72 -0.75 4.49 4.54 2yspA1 SER 41 HB2 0.00 -0.05 0.00 -0.04 3.95 3.86 2yspA1 SER 41 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.87 2yspA1 GLY 42 H -0.00 0.04 0.14 -0.55 8.43 8.06 2yspA1 GLY 42 HA2 -0.00 0.09 0.42 -0.51 4.01 4.01 2yspA1 GLY 42 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.81 2yspA1 PRO 43 HA -0.00 0.12 0.37 -0.51 4.44 4.42 2yspA1 PRO 43 HB2 -0.00 -0.16 0.02 -0.04 2.28 2.10 2yspA1 PRO 43 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 2yspA1 PRO 43 HG2 -0.00 -0.01 -0.10 -0.04 2.03 1.88 2yspA1 PRO 43 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 2yspA1 PRO 43 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2yspA1 PRO 43 HD3 -0.00 0.23 0.17 -0.04 3.65 4.00 2yspA1 SER 44 H -0.01 -0.02 0.16 -0.55 8.46 8.05 2yspA1 SER 44 HA -0.00 0.23 0.84 -0.75 4.49 4.80 2yspA1 SER 44 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2yspA1 SER 44 HB3 -0.01 0.10 -0.09 -0.04 3.93 3.89 2yspA1 SER 45 H -0.01 0.03 0.16 -0.55 8.46 8.10 2yspA1 SER 45 HA -0.00 0.10 0.70 -0.75 4.49 4.53 2yspA1 SER 45 HB2 -0.00 0.08 -0.16 -0.04 3.95 3.83 2yspA1 SER 45 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2yspA1 GLY 46 H -0.00 0.14 0.02 -0.55 8.43 8.04 2yspA1 GLY 46 HA2 -0.00 0.24 0.65 -0.51 4.01 4.39 2yspA1 GLY 46 HA3 -0.00 0.07 0.14 -0.51 4.01 3.71