============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 -9.633 5.216 2.411 -99.200 -91.000 PHE 22 1.000 -3.016 2.785 7.643 -99.200 -91.000 HIS 27 0.900 -6.927 6.278 11.590 -99.200 -91.000 HIS 29 0.900 -4.709 11.724 2.821 -99.200 -91.000 HIS 31 0.900 1.249 4.188 7.890 -99.200 -91.000 HIS 35 0.900 6.415 3.865 5.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA11 GLY 1 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.59 2ythA11 GLY 1 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 2ythA11 SER 2 H -0.01 0.22 -0.00 -0.55 8.46 8.13 2ythA11 SER 2 HA -0.01 0.12 0.86 -0.75 4.49 4.71 2ythA11 SER 2 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 2ythA11 SER 2 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 2ythA11 SER 3 H -0.01 0.21 -0.08 -0.55 8.46 8.04 2ythA11 SER 3 HA -0.01 0.13 0.59 -0.75 4.49 4.45 2ythA11 SER 3 HB2 -0.01 0.08 0.02 -0.04 3.95 4.01 2ythA11 SER 3 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.89 2ythA11 GLY 4 H -0.01 0.01 0.06 -0.55 8.43 7.94 2ythA11 GLY 4 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 2ythA11 GLY 4 HA3 -0.01 0.21 0.49 -0.51 4.01 4.20 2ythA11 SER 5 H -0.01 0.11 0.08 -0.55 8.46 8.10 2ythA11 SER 5 HA -0.01 0.06 0.44 -0.75 4.49 4.24 2ythA11 SER 5 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 2ythA11 SER 5 HB3 -0.01 0.01 0.23 -0.04 3.93 4.12 2ythA11 SER 6 H -0.01 0.42 0.37 -0.55 8.46 8.70 2ythA11 SER 6 HA -0.01 0.08 0.70 -0.75 4.49 4.51 2ythA11 SER 6 HB2 -0.01 0.07 -0.39 -0.04 3.95 3.58 2ythA11 SER 6 HB3 -0.01 0.02 -0.13 -0.04 3.93 3.76 2ythA11 GLY 7 H -0.01 0.10 0.08 -0.55 8.43 8.05 2ythA11 GLY 7 HA2 -0.01 0.25 0.96 -0.51 4.01 4.70 2ythA11 GLY 7 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2ythA11 SER 8 H -0.01 0.08 0.09 -0.55 8.46 8.07 2ythA11 SER 8 HA -0.01 0.18 0.63 -0.75 4.49 4.52 2ythA11 SER 8 HB2 -0.01 -0.06 0.15 -0.04 3.95 4.00 2ythA11 SER 8 HB3 -0.01 0.12 0.19 -0.04 3.93 4.19 2ythA11 GLY 9 H -0.02 0.26 -0.80 -0.55 8.43 7.33 2ythA11 GLY 9 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.70 2ythA11 GLY 9 HA3 -0.02 0.00 0.24 -0.51 4.01 3.72 2ythA11 GLU 10 H -0.03 0.01 -0.04 -0.55 8.60 8.00 2ythA11 GLU 10 HA -0.04 0.06 0.34 -0.75 4.29 3.89 2ythA11 GLU 10 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 2ythA11 GLU 10 HB3 -0.03 0.03 0.03 -0.04 1.99 1.99 2ythA11 GLU 10 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 2ythA11 GLU 10 HG3 -0.03 0.03 0.00 -0.04 2.34 2.31 2ythA11 LYS 11 H -0.03 0.20 0.13 -0.55 8.42 8.16 2ythA11 LYS 11 HA -0.03 0.18 0.72 -0.75 4.32 4.44 2ythA11 LYS 11 HB2 -0.01 -0.16 0.03 -0.04 1.87 1.69 2ythA11 LYS 11 HB3 0.07 0.13 0.11 -0.04 1.79 2.05 2ythA11 LYS 11 HG2 -0.02 0.32 -0.48 -0.04 1.46 1.23 2ythA11 LYS 11 HG3 -0.01 -0.21 -0.37 -0.04 1.46 0.83 2ythA11 LYS 11 HD2 0.08 0.12 0.11 -0.04 1.69 1.95 2ythA11 LYS 11 HD3 0.00 0.01 0.18 -0.04 1.68 1.83 2ythA11 LYS 11 HE2 -0.01 0.29 -0.01 -0.04 2.99 3.22 2ythA11 LYS 11 HE3 0.01 -0.21 -0.09 -0.04 2.99 2.66 2ythA11 PRO 12 HA -0.16 0.09 0.44 -0.51 4.44 4.30 2ythA11 PRO 12 HB2 -0.74 0.00 -0.02 -0.04 2.28 1.48 2ythA11 PRO 12 HB3 -0.29 0.02 0.10 -0.04 2.02 1.81 2ythA11 PRO 12 HG2 -1.00 -0.00 0.13 -0.04 2.03 1.12 2ythA11 PRO 12 HG3 -0.33 0.04 0.11 -0.04 2.03 1.80 2ythA11 PRO 12 HD2 -0.05 0.26 0.29 -0.04 3.68 4.14 2ythA11 PRO 12 HD3 -0.11 0.14 0.17 -0.04 3.65 3.81 2ythA11 PHE 13 H -0.19 0.22 -0.09 -0.55 8.34 7.73 2ythA11 PHE 13 HA 0.08 0.12 0.63 -0.75 4.62 4.70 2ythA11 PHE 13 HB2 0.14 0.04 -0.01 -0.04 3.15 3.28 2ythA11 PHE 13 HB3 0.10 -0.06 -0.06 -0.04 3.06 3.00 2ythA11 PHE 13 HD2 0.05 0.15 -0.21 -0.04 7.28 7.23 2ythA11 PHE 13 HE2 0.02 0.12 0.05 -0.04 7.38 7.52 2ythA11 PHE 13 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 2ythA11 GLN 14 H 0.15 0.32 0.16 -0.55 8.47 8.54 2ythA11 GLN 14 HA 0.23 0.22 0.89 -0.75 4.36 4.94 2ythA11 GLN 14 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 2ythA11 GLN 14 HB3 0.06 -0.01 -0.02 -0.04 2.02 2.01 2ythA11 GLN 14 HG2 0.02 0.08 -0.05 -0.04 2.40 2.40 2ythA11 GLN 14 HG3 0.04 -0.06 -0.49 -0.04 2.39 1.84 2ythA11 GLN 14 HE21 -0.02 -0.13 0.01 -0.04 6.97 6.79 2ythA11 GLN 14 HE22 -0.03 0.66 0.17 -0.04 7.69 8.45 2ythA11 CYS 15 H 0.25 0.05 0.10 -0.55 8.50 8.35 2ythA11 CYS 15 HA 0.20 0.14 0.35 -0.75 4.58 4.52 2ythA11 CYS 15 HB2 0.38 0.11 0.09 -0.04 2.97 3.52 2ythA11 CYS 15 HB3 0.22 -0.24 0.05 -0.04 2.97 2.96 2ythA11 GLU 16 H 0.09 0.04 0.23 -0.55 8.60 8.42 2ythA11 GLU 16 HA 0.03 0.33 0.94 -0.75 4.29 4.83 2ythA11 GLU 16 HB2 0.04 0.01 0.04 -0.04 2.09 2.14 2ythA11 GLU 16 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2ythA11 GLU 16 HG2 0.02 0.06 0.10 -0.04 2.34 2.49 2ythA11 GLU 16 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2ythA11 GLU 17 H -0.05 -0.13 0.20 -0.55 8.60 8.07 2ythA11 GLU 17 HA -0.10 0.28 0.77 -0.75 4.29 4.48 2ythA11 GLU 17 HB2 -0.26 0.01 0.09 -0.04 2.09 1.89 2ythA11 GLU 17 HB3 -0.99 -0.03 0.04 -0.04 1.99 0.97 2ythA11 GLU 17 HG2 -0.25 0.05 0.04 -0.04 2.34 2.14 2ythA11 GLU 17 HG3 -0.26 0.02 0.03 -0.04 2.34 2.09 2ythA11 CYS 18 H 0.01 -0.26 -0.03 -0.55 8.50 7.66 2ythA11 CYS 18 HA 0.03 0.31 0.75 -0.75 4.58 4.91 2ythA11 CYS 18 HB2 0.16 0.08 0.03 -0.04 2.97 3.20 2ythA11 CYS 18 HB3 0.19 0.06 -0.15 -0.04 2.97 3.02 2ythA11 GLY 19 H 0.07 -0.25 -0.42 -0.55 8.43 7.28 2ythA11 GLY 19 HA2 0.07 0.29 0.17 -0.51 4.01 4.04 2ythA11 GLY 19 HA3 0.03 0.10 0.22 -0.51 4.01 3.85 2ythA11 LYS 20 H 0.13 -0.26 -0.08 -0.55 8.42 7.65 2ythA11 LYS 20 HA -0.09 0.29 0.65 -0.75 4.32 4.41 2ythA11 LYS 20 HB2 -0.01 -0.16 0.01 -0.04 1.87 1.67 2ythA11 LYS 20 HB3 -0.70 0.04 0.08 -0.04 1.79 1.16 2ythA11 LYS 20 HG2 -0.06 0.12 0.00 -0.04 1.46 1.47 2ythA11 LYS 20 HG3 0.10 -0.05 -0.12 -0.04 1.46 1.36 2ythA11 LYS 20 HD2 0.09 0.02 -0.01 -0.04 1.69 1.74 2ythA11 LYS 20 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.53 2ythA11 LYS 20 HE2 -0.43 0.04 0.07 -0.04 2.99 2.63 2ythA11 LYS 20 HE3 -0.13 0.04 0.05 -0.04 2.99 2.90 2ythA11 ARG 21 H -0.49 0.17 0.14 -0.55 8.46 7.74 2ythA11 ARG 21 HA -0.13 0.23 0.93 -0.75 4.34 4.62 2ythA11 ARG 21 HB2 -0.20 -0.04 0.09 -0.04 1.90 1.72 2ythA11 ARG 21 HB3 -0.12 0.12 -0.06 -0.04 1.80 1.69 2ythA11 ARG 21 HG2 -0.06 -0.11 -0.01 -0.04 1.67 1.44 2ythA11 ARG 21 HG3 -0.09 0.01 -0.40 -0.04 1.67 1.15 2ythA11 ARG 21 HD2 -0.08 -0.04 -0.06 -0.04 3.22 3.00 2ythA11 ARG 21 HD3 -0.07 0.21 -0.12 -0.04 3.22 3.20 2ythA11 PHE 22 H 0.10 0.38 0.15 -0.55 8.34 8.42 2ythA11 PHE 22 HA -0.03 0.13 0.85 -0.75 4.62 4.82 2ythA11 PHE 22 HB2 0.09 0.12 -0.02 -0.04 3.15 3.30 2ythA11 PHE 22 HB3 -0.01 -0.15 0.05 -0.04 3.06 2.90 2ythA11 PHE 22 HD2 0.04 0.14 -0.13 -0.04 7.28 7.29 2ythA11 PHE 22 HE2 -0.18 -0.09 -0.10 -0.04 7.38 6.97 2ythA11 PHE 22 HZ -1.44 -0.01 -0.08 -0.04 7.32 5.75 2ythA11 THR 23 H -0.02 0.08 0.16 -0.55 8.28 7.96 2ythA11 THR 23 HA 0.09 0.19 0.59 -0.75 4.39 4.50 2ythA11 THR 23 HB -0.02 0.02 0.05 -0.04 4.32 4.33 2ythA11 THR 23 HG23 -0.04 0.02 0.05 -0.04 1.22 1.21 2ythA11 GLN 24 H -0.17 0.01 0.10 -0.55 8.47 7.86 2ythA11 GLN 24 HA -0.21 0.31 0.90 -0.75 4.36 4.60 2ythA11 GLN 24 HB2 -0.06 -0.08 0.05 -0.04 2.15 2.02 2ythA11 GLN 24 HB3 -0.18 -0.10 0.16 -0.04 2.02 1.87 2ythA11 GLN 24 HG2 -0.07 -0.02 -0.05 -0.04 2.40 2.22 2ythA11 GLN 24 HG3 -0.03 0.04 0.02 -0.04 2.39 2.37 2ythA11 GLN 24 HE21 0.05 0.07 0.03 -0.04 6.97 7.09 2ythA11 GLN 24 HE22 -0.04 -0.07 0.06 -0.04 7.69 7.60 2ythA11 ASN 25 H -0.70 0.20 0.15 -0.55 8.53 7.63 2ythA11 ASN 25 HA -0.77 0.18 0.48 -0.75 4.76 3.89 2ythA11 ASN 25 HB2 -0.66 0.04 0.01 -0.04 2.88 2.24 2ythA11 ASN 25 HB3 -0.78 0.11 0.10 -0.04 2.79 2.17 2ythA11 ASN 25 HD21 -0.26 0.06 0.01 -0.04 7.03 6.80 2ythA11 ASN 25 HD22 -0.21 0.04 0.04 -0.04 7.74 7.56 2ythA11 SER 26 H -0.35 0.13 0.02 -0.55 8.46 7.72 2ythA11 SER 26 HA -0.29 0.09 0.32 -0.75 4.49 3.86 2ythA11 SER 26 HB2 -0.14 0.03 0.12 -0.04 3.95 3.91 2ythA11 SER 26 HB3 -0.04 -0.02 0.02 -0.04 3.93 3.84 2ythA11 HIS 27 H 0.08 0.04 -0.42 -0.55 8.41 7.57 2ythA11 HIS 27 HA -0.11 0.06 0.31 -0.75 4.63 4.13 2ythA11 HIS 27 HB2 -0.09 0.11 0.02 -0.04 3.26 3.26 2ythA11 HIS 27 HB3 -0.07 0.07 -0.01 -0.04 3.20 3.14 2ythA11 HIS 27 HD2 -0.07 -0.11 -0.00 -0.04 6.97 6.75 2ythA11 HIS 27 HE1 0.04 0.06 0.03 -0.04 7.75 7.84 2ythA11 LEU 28 H -0.24 0.36 -0.39 -0.55 8.37 7.56 2ythA11 LEU 28 HA -0.67 0.03 0.47 -0.75 4.35 3.42 2ythA11 LEU 28 HB2 -0.21 0.04 -0.08 -0.04 1.64 1.35 2ythA11 LEU 28 HB3 -0.07 0.13 0.19 -0.04 1.64 1.85 2ythA11 LEU 28 HG 0.12 0.03 -0.43 -0.04 1.64 1.32 2ythA11 LEU 28 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.77 2ythA11 LEU 28 HD23 0.20 0.01 -0.14 -0.04 0.89 0.92 2ythA11 HIS 29 H 0.11 0.48 0.03 -0.55 8.41 8.48 2ythA11 HIS 29 HA -0.04 0.02 0.30 -0.75 4.63 4.16 2ythA11 HIS 29 HB2 -0.08 0.02 0.07 -0.04 3.26 3.23 2ythA11 HIS 29 HB3 -0.05 0.03 -0.02 -0.04 3.20 3.11 2ythA11 HIS 29 HD2 -0.06 -0.03 -0.01 -0.04 6.97 6.83 2ythA11 HIS 29 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 2ythA11 SER 30 H -0.01 0.54 -0.41 -0.55 8.46 8.03 2ythA11 SER 30 HA -0.02 0.09 0.57 -0.75 4.49 4.37 2ythA11 SER 30 HB2 -0.05 -0.04 0.02 -0.04 3.95 3.84 2ythA11 SER 30 HB3 -0.08 0.04 0.04 -0.04 3.93 3.89 2ythA11 HIS 31 H -0.04 0.45 -0.03 -0.55 8.41 8.24 2ythA11 HIS 31 HA -0.07 -0.02 0.40 -0.75 4.63 4.18 2ythA11 HIS 31 HB2 -0.18 -0.02 0.18 -0.04 3.26 3.20 2ythA11 HIS 31 HB3 -0.44 0.05 0.39 -0.04 3.20 3.17 2ythA11 HIS 31 HD2 0.06 -0.01 -0.15 -0.04 6.97 6.82 2ythA11 HIS 31 HE1 0.23 0.04 -0.04 -0.04 7.75 7.92 2ythA11 GLN 32 H 0.02 0.75 -0.33 -0.55 8.47 8.36 2ythA11 GLN 32 HA -0.01 -0.11 0.31 -0.75 4.36 3.80 2ythA11 GLN 32 HB2 0.00 0.29 -0.01 -0.04 2.15 2.39 2ythA11 GLN 32 HB3 0.02 -0.01 -0.08 -0.04 2.02 1.91 2ythA11 GLN 32 HG2 0.12 -0.11 0.01 -0.04 2.40 2.38 2ythA11 GLN 32 HG3 0.15 -0.02 -0.05 -0.04 2.39 2.43 2ythA11 GLN 32 HE21 0.07 -0.10 -0.05 -0.04 6.97 6.85 2ythA11 GLN 32 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.58 2ythA11 ARG 33 H -0.09 0.62 -0.51 -0.55 8.46 7.93 2ythA11 ARG 33 HA -0.06 -0.01 0.32 -0.75 4.34 3.83 2ythA11 ARG 33 HB2 -0.09 0.14 0.12 -0.04 1.90 2.02 2ythA11 ARG 33 HB3 -0.07 -0.07 0.00 -0.04 1.80 1.62 2ythA11 ARG 33 HG2 -0.04 -0.06 0.09 -0.04 1.67 1.62 2ythA11 ARG 33 HG3 -0.05 0.15 0.20 -0.04 1.67 1.93 2ythA11 ARG 33 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.13 2ythA11 ARG 33 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2ythA11 VAL 34 H -0.32 0.68 -0.32 -0.55 8.24 7.73 2ythA11 VAL 34 HA -0.19 0.00 0.40 -0.75 4.13 3.59 2ythA11 VAL 34 HB -0.36 -0.04 0.06 -0.04 2.12 1.74 2ythA11 VAL 34 HG13 -0.26 -0.00 0.11 -0.04 0.97 0.78 2ythA11 VAL 34 HG23 -1.33 -0.00 -0.03 -0.04 0.95 -0.46 2ythA11 HIS 35 H -0.37 0.52 -0.12 -0.55 8.41 7.91 2ythA11 HIS 35 HA -0.03 0.10 0.72 -0.75 4.63 4.67 2ythA11 HIS 35 HB2 -0.03 0.04 0.10 -0.04 3.26 3.33 2ythA11 HIS 35 HB3 -0.01 -0.01 0.17 -0.04 3.20 3.31 2ythA11 HIS 35 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.92 2ythA11 HIS 35 HE1 0.06 0.05 -0.10 -0.04 7.75 7.72 2ythA11 THR 36 H -0.05 0.54 -0.67 -0.55 8.28 7.56 2ythA11 THR 36 HA 0.00 -0.01 0.34 -0.75 4.39 3.97 2ythA11 THR 36 HB -0.04 -0.02 0.19 -0.04 4.32 4.41 2ythA11 THR 36 HG23 -0.03 -0.06 -0.10 -0.04 1.22 0.99 2ythA11 GLY 37 H 0.00 0.06 -0.44 -0.55 8.43 7.51 2ythA11 GLY 37 HA2 0.02 0.01 0.25 -0.51 4.01 3.77 2ythA11 GLY 37 HA3 0.01 0.20 0.92 -0.51 4.01 4.63 2ythA11 GLU 38 H 0.00 0.14 0.16 -0.55 8.60 8.37 2ythA11 GLU 38 HA -0.00 0.21 0.95 -0.75 4.29 4.69 2ythA11 GLU 38 HB2 -0.02 0.01 -0.02 -0.04 2.09 2.03 2ythA11 GLU 38 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2ythA11 GLU 38 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 2ythA11 GLU 38 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2ythA11 LYS 39 H -0.00 0.23 0.14 -0.55 8.42 8.24 2ythA11 LYS 39 HA 0.00 0.08 0.48 -0.75 4.32 4.13 2ythA11 LYS 39 HB2 0.00 0.03 0.06 -0.04 1.87 1.93 2ythA11 LYS 39 HB3 0.01 0.13 -0.26 -0.04 1.79 1.63 2ythA11 LYS 39 HG2 0.00 -0.02 -0.21 -0.04 1.46 1.19 2ythA11 LYS 39 HG3 0.00 -0.04 -0.28 -0.04 1.46 1.10 2ythA11 LYS 39 HD2 0.00 0.02 -0.13 -0.04 1.69 1.55 2ythA11 LYS 39 HD3 0.00 0.04 -0.11 -0.04 1.68 1.57 2ythA11 LYS 39 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 2ythA11 LYS 39 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2ythA11 PRO 40 HA -0.00 0.03 0.51 -0.51 4.44 4.47 2ythA11 PRO 40 HB2 0.00 -0.07 0.05 -0.04 2.28 2.22 2ythA11 PRO 40 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2ythA11 PRO 40 HG2 0.00 0.06 0.14 -0.04 2.03 2.19 2ythA11 PRO 40 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2ythA11 PRO 40 HD2 0.00 0.15 0.23 -0.04 3.68 4.02 2ythA11 PRO 40 HD3 0.00 0.13 0.16 -0.04 3.65 3.89 2ythA11 SER 41 H -0.00 0.14 0.21 -0.55 8.46 8.26 2ythA11 SER 41 HA 0.00 0.12 0.41 -0.75 4.49 4.26 2ythA11 SER 41 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2ythA11 SER 41 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2ythA11 GLY 42 H 0.00 -0.15 -0.69 -0.55 8.43 7.04 2ythA11 GLY 42 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 2ythA11 GLY 42 HA3 0.00 0.11 0.22 -0.51 4.01 3.83 2ythA11 PRO 43 HA 0.00 0.06 0.44 -0.51 4.44 4.43 2ythA11 PRO 43 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2ythA11 PRO 43 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2ythA11 PRO 43 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 2ythA11 PRO 43 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2ythA11 PRO 43 HD2 0.00 0.19 0.21 -0.04 3.68 4.03 2ythA11 PRO 43 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2ythA11 SER 44 H 0.00 0.22 0.05 -0.55 8.46 8.18 2ythA11 SER 44 HA 0.00 0.16 0.55 -0.75 4.49 4.44 2ythA11 SER 44 HB2 0.00 -0.10 0.12 -0.04 3.95 3.92 2ythA11 SER 44 HB3 0.00 0.12 -0.10 -0.04 3.93 3.91 2ythA11 SER 45 H 0.00 0.14 0.12 -0.55 8.46 8.17 2ythA11 SER 45 HA 0.00 0.02 0.32 -0.75 4.49 4.07 2ythA11 SER 45 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 2ythA11 SER 45 HB3 0.00 0.19 -0.03 -0.04 3.93 4.05 2ythA11 GLY 46 H 0.00 0.02 -0.28 -0.55 8.43 7.63 2ythA11 GLY 46 HA2 0.00 0.23 0.00 -0.51 4.01 3.73 2ythA11 GLY 46 HA3 0.00 -0.01 0.11 -0.51 4.01 3.61