============================================================================= 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 -9.526 5.295 2.296 -99.200 -91.000 PHE 22 1.000 -2.966 2.663 7.325 -99.200 -91.000 HIS 27 0.900 -4.605 5.379 11.510 -99.200 -91.000 HIS 29 0.900 -4.360 12.372 3.157 -99.200 -91.000 HIS 31 0.900 1.270 4.213 7.627 -99.200 -91.000 HIS 35 0.900 6.230 4.063 5.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA19 GLY 1 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.61 2ythA19 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2ythA19 SER 2 H -0.00 0.15 0.05 -0.55 8.46 8.10 2ythA19 SER 2 HA -0.00 0.16 0.85 -0.75 4.49 4.74 2ythA19 SER 2 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.78 2ythA19 SER 2 HB3 -0.00 0.08 -0.07 -0.04 3.93 3.89 2ythA19 SER 3 H -0.00 0.10 0.10 -0.55 8.46 8.11 2ythA19 SER 3 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2ythA19 SER 3 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2ythA19 SER 3 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 2ythA19 GLY 4 H -0.00 0.04 0.15 -0.55 8.43 8.07 2ythA19 GLY 4 HA2 -0.00 -0.05 0.40 -0.51 4.01 3.85 2ythA19 GLY 4 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2ythA19 SER 5 H -0.00 0.04 0.09 -0.55 8.46 8.05 2ythA19 SER 5 HA -0.00 0.16 0.64 -0.75 4.49 4.54 2ythA19 SER 5 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.02 2ythA19 SER 5 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.87 2ythA19 SER 6 H -0.00 0.33 0.17 -0.55 8.46 8.41 2ythA19 SER 6 HA -0.00 0.03 0.57 -0.75 4.49 4.33 2ythA19 SER 6 HB2 -0.00 0.03 -0.31 -0.04 3.95 3.63 2ythA19 SER 6 HB3 -0.00 0.07 -0.08 -0.04 3.93 3.87 2ythA19 GLY 7 H -0.00 0.08 0.10 -0.55 8.43 8.07 2ythA19 GLY 7 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2ythA19 GLY 7 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2ythA19 SER 8 H -0.01 0.13 0.16 -0.55 8.46 8.19 2ythA19 SER 8 HA -0.01 0.17 0.90 -0.75 4.49 4.79 2ythA19 SER 8 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 2ythA19 SER 8 HB3 -0.01 0.16 -0.05 -0.04 3.93 3.98 2ythA19 GLY 9 H -0.01 0.22 0.07 -0.55 8.43 8.16 2ythA19 GLY 9 HA2 -0.03 0.07 0.85 -0.51 4.01 4.39 2ythA19 GLY 9 HA3 -0.01 0.09 0.21 -0.51 4.01 3.79 2ythA19 GLU 10 H -0.03 0.06 0.12 -0.55 8.60 8.19 2ythA19 GLU 10 HA -0.03 0.21 0.74 -0.75 4.29 4.46 2ythA19 GLU 10 HB2 -0.03 -0.08 0.12 -0.04 2.09 2.06 2ythA19 GLU 10 HB3 -0.03 0.00 -0.05 -0.04 1.99 1.88 2ythA19 GLU 10 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2ythA19 GLU 10 HG3 -0.02 0.06 -0.09 -0.04 2.34 2.25 2ythA19 LYS 11 H -0.03 -0.05 0.07 -0.55 8.42 7.85 2ythA19 LYS 11 HA -0.06 0.14 0.43 -0.75 4.32 4.08 2ythA19 LYS 11 HB2 -0.00 -0.11 0.07 -0.04 1.87 1.78 2ythA19 LYS 11 HB3 0.07 0.07 -0.10 -0.04 1.79 1.79 2ythA19 LYS 11 HG2 0.09 -0.03 -0.83 -0.04 1.46 0.65 2ythA19 LYS 11 HG3 0.01 0.10 -0.05 -0.04 1.46 1.49 2ythA19 LYS 11 HD2 -0.04 -0.05 -0.08 -0.04 1.69 1.48 2ythA19 LYS 11 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.48 2ythA19 LYS 11 HE2 -0.03 -0.12 -0.18 -0.04 2.99 2.63 2ythA19 LYS 11 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2ythA19 PRO 12 HA -0.13 0.15 0.38 -0.51 4.44 4.32 2ythA19 PRO 12 HB2 -0.51 0.00 -0.02 -0.04 2.28 1.72 2ythA19 PRO 12 HB3 -0.25 0.06 0.11 -0.04 2.02 1.90 2ythA19 PRO 12 HG2 -1.41 -0.03 0.11 -0.04 2.03 0.66 2ythA19 PRO 12 HG3 -0.45 0.05 0.10 -0.04 2.03 1.70 2ythA19 PRO 12 HD2 -0.21 0.09 0.22 -0.04 3.68 3.75 2ythA19 PRO 12 HD3 -0.17 0.21 0.22 -0.04 3.65 3.87 2ythA19 PHE 13 H -0.36 0.13 -0.14 -0.55 8.34 7.41 2ythA19 PHE 13 HA 0.06 0.11 0.55 -0.75 4.62 4.58 2ythA19 PHE 13 HB2 0.13 0.08 0.11 -0.04 3.15 3.43 2ythA19 PHE 13 HB3 0.04 -0.04 0.00 -0.04 3.06 3.03 2ythA19 PHE 13 HD2 0.05 0.21 -0.15 -0.04 7.28 7.35 2ythA19 PHE 13 HE2 0.02 0.09 0.04 -0.04 7.38 7.48 2ythA19 PHE 13 HZ 0.01 0.02 0.05 -0.04 7.32 7.35 2ythA19 GLN 14 H 0.15 0.34 0.21 -0.55 8.47 8.62 2ythA19 GLN 14 HA 0.26 0.36 0.95 -0.75 4.36 5.18 2ythA19 GLN 14 HB2 0.08 0.01 0.07 -0.04 2.15 2.27 2ythA19 GLN 14 HB3 0.09 -0.04 -0.01 -0.04 2.02 2.01 2ythA19 GLN 14 HG2 0.07 0.11 -0.14 -0.04 2.40 2.40 2ythA19 GLN 14 HG3 0.04 0.12 -0.34 -0.04 2.39 2.18 2ythA19 GLN 14 HE21 0.04 0.03 -0.20 -0.04 6.97 6.79 2ythA19 GLN 14 HE22 0.01 -0.04 -0.12 -0.04 7.69 7.49 2ythA19 CYS 15 H 0.29 -0.02 0.17 -0.55 8.50 8.38 2ythA19 CYS 15 HA 0.16 0.16 0.38 -0.75 4.58 4.53 2ythA19 CYS 15 HB2 0.42 0.09 0.08 -0.04 2.97 3.52 2ythA19 CYS 15 HB3 0.25 -0.20 0.04 -0.04 2.97 3.02 2ythA19 GLU 16 H 0.07 0.02 0.23 -0.55 8.60 8.37 2ythA19 GLU 16 HA 0.03 0.32 0.92 -0.75 4.29 4.82 2ythA19 GLU 16 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 2ythA19 GLU 16 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2ythA19 GLU 16 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2ythA19 GLU 16 HG3 0.03 0.09 0.02 -0.04 2.34 2.44 2ythA19 GLU 17 H -0.07 -0.15 0.20 -0.55 8.60 8.03 2ythA19 GLU 17 HA -0.11 0.27 0.76 -0.75 4.29 4.46 2ythA19 GLU 17 HB2 -0.36 -0.00 0.08 -0.04 2.09 1.77 2ythA19 GLU 17 HB3 -1.07 -0.04 0.07 -0.04 1.99 0.91 2ythA19 GLU 17 HG2 -0.31 0.03 -0.07 -0.04 2.34 1.95 2ythA19 GLU 17 HG3 -0.17 0.05 0.11 -0.04 2.34 2.29 2ythA19 CYS 18 H 0.06 -0.26 -0.01 -0.55 8.50 7.75 2ythA19 CYS 18 HA 0.07 0.30 0.72 -0.75 4.58 4.92 2ythA19 CYS 18 HB2 0.18 0.07 0.03 -0.04 2.97 3.22 2ythA19 CYS 18 HB3 0.31 0.06 -0.18 -0.04 2.97 3.11 2ythA19 GLY 19 H 0.10 -0.24 -0.39 -0.55 8.43 7.35 2ythA19 GLY 19 HA2 0.12 0.12 0.22 -0.51 4.01 3.96 2ythA19 GLY 19 HA3 0.06 0.13 0.18 -0.51 4.01 3.87 2ythA19 LYS 20 H 0.25 -0.27 0.04 -0.55 8.42 7.88 2ythA19 LYS 20 HA -0.06 0.32 0.86 -0.75 4.32 4.69 2ythA19 LYS 20 HB2 0.20 -0.12 -0.03 -0.04 1.87 1.88 2ythA19 LYS 20 HB3 -0.73 0.02 0.10 -0.04 1.79 1.13 2ythA19 LYS 20 HG2 -0.06 0.13 -0.01 -0.04 1.46 1.48 2ythA19 LYS 20 HG3 0.11 -0.03 -0.18 -0.04 1.46 1.32 2ythA19 LYS 20 HD2 -0.30 -0.00 0.05 -0.04 1.69 1.39 2ythA19 LYS 20 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 2ythA19 LYS 20 HE2 0.08 -0.05 -0.06 -0.04 2.99 2.92 2ythA19 LYS 20 HE3 -0.33 -0.00 -0.03 -0.04 2.99 2.58 2ythA19 ARG 21 H -0.57 0.19 0.17 -0.55 8.46 7.70 2ythA19 ARG 21 HA -0.08 0.30 0.94 -0.75 4.34 4.75 2ythA19 ARG 21 HB2 -0.24 0.02 0.12 -0.04 1.90 1.76 2ythA19 ARG 21 HB3 -0.13 -0.08 0.04 -0.04 1.80 1.59 2ythA19 ARG 21 HG2 -0.06 -0.13 0.03 -0.04 1.67 1.47 2ythA19 ARG 21 HG3 -0.10 0.04 -0.37 -0.04 1.67 1.20 2ythA19 ARG 21 HD2 -0.06 0.21 0.11 -0.04 3.22 3.44 2ythA19 ARG 21 HD3 -0.11 0.02 0.05 -0.04 3.22 3.14 2ythA19 PHE 22 H 0.16 0.32 0.06 -0.55 8.34 8.34 2ythA19 PHE 22 HA -0.07 0.08 0.77 -0.75 4.62 4.65 2ythA19 PHE 22 HB2 0.07 0.06 0.04 -0.04 3.15 3.27 2ythA19 PHE 22 HB3 -0.05 -0.07 0.05 -0.04 3.06 2.95 2ythA19 PHE 22 HD2 -0.48 0.21 -0.16 -0.04 7.28 6.81 2ythA19 PHE 22 HE2 -0.39 -0.08 -0.17 -0.04 7.38 6.69 2ythA19 PHE 22 HZ -1.25 -0.00 -0.11 -0.04 7.32 5.91 2ythA19 THR 23 H 0.11 0.18 0.12 -0.55 8.28 8.14 2ythA19 THR 23 HA 0.13 0.07 0.40 -0.75 4.39 4.24 2ythA19 THR 23 HB 0.09 0.04 0.04 -0.04 4.32 4.46 2ythA19 THR 23 HG23 0.04 0.02 0.06 -0.04 1.22 1.31 2ythA19 GLN 24 H 0.21 0.04 -0.15 -0.55 8.47 8.03 2ythA19 GLN 24 HA 0.11 0.25 0.93 -0.75 4.36 4.90 2ythA19 GLN 24 HB2 0.08 -0.02 0.07 -0.04 2.15 2.24 2ythA19 GLN 24 HB3 -0.04 -0.11 0.04 -0.04 2.02 1.87 2ythA19 GLN 24 HG2 0.02 0.04 0.01 -0.04 2.40 2.42 2ythA19 GLN 24 HG3 0.06 0.11 -0.02 -0.04 2.39 2.49 2ythA19 GLN 24 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 2ythA19 GLN 24 HE22 0.06 0.04 -0.00 -0.04 7.69 7.75 2ythA19 ASN 25 H -0.45 0.22 0.17 -0.55 8.53 7.93 2ythA19 ASN 25 HA -0.92 0.15 0.43 -0.75 4.76 3.67 2ythA19 ASN 25 HB2 -1.95 0.10 0.11 -0.04 2.88 1.10 2ythA19 ASN 25 HB3 -0.63 -0.02 0.16 -0.04 2.79 2.25 2ythA19 ASN 25 HD21 -0.53 0.03 0.01 -0.04 7.03 6.51 2ythA19 ASN 25 HD22 -0.08 0.04 -0.04 -0.04 7.74 7.63 2ythA19 SER 26 H -0.29 0.12 -0.05 -0.55 8.46 7.69 2ythA19 SER 26 HA -0.33 0.08 0.32 -0.75 4.49 3.81 2ythA19 SER 26 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 2ythA19 SER 26 HB3 -0.15 0.03 0.10 -0.04 3.93 3.87 2ythA19 HIS 27 H -0.01 0.08 -0.58 -0.55 8.41 7.37 2ythA19 HIS 27 HA -0.02 0.05 0.33 -0.75 4.63 4.24 2ythA19 HIS 27 HB2 0.05 -0.07 0.07 -0.04 3.26 3.27 2ythA19 HIS 27 HB3 0.07 0.09 0.01 -0.04 3.20 3.33 2ythA19 HIS 27 HD2 0.11 -0.06 0.05 -0.04 6.97 7.02 2ythA19 HIS 27 HE1 0.08 0.03 0.03 -0.04 7.75 7.84 2ythA19 LEU 28 H -0.20 0.32 -0.18 -0.55 8.37 7.78 2ythA19 LEU 28 HA -0.68 0.00 0.32 -0.75 4.35 3.24 2ythA19 LEU 28 HB2 -0.45 0.03 -0.03 -0.04 1.64 1.15 2ythA19 LEU 28 HB3 -0.18 0.16 0.15 -0.04 1.64 1.72 2ythA19 LEU 28 HG 0.02 0.01 -0.41 -0.04 1.64 1.22 2ythA19 LEU 28 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2ythA19 LEU 28 HD23 0.08 0.01 -0.16 -0.04 0.89 0.77 2ythA19 HIS 29 H 0.01 0.43 -0.13 -0.55 8.41 8.17 2ythA19 HIS 29 HA -0.06 0.01 0.32 -0.75 4.63 4.15 2ythA19 HIS 29 HB2 -0.07 0.14 0.17 -0.04 3.26 3.47 2ythA19 HIS 29 HB3 -0.05 0.01 -0.02 -0.04 3.20 3.10 2ythA19 HIS 29 HD2 -0.09 -0.03 -0.05 -0.04 6.97 6.75 2ythA19 HIS 29 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.65 2ythA19 SER 30 H 0.07 0.46 -0.13 -0.55 8.46 8.31 2ythA19 SER 30 HA 0.01 0.05 0.48 -0.75 4.49 4.28 2ythA19 SER 30 HB2 0.02 -0.00 0.10 -0.04 3.95 4.02 2ythA19 SER 30 HB3 0.05 0.06 0.07 -0.04 3.93 4.06 2ythA19 HIS 31 H 0.11 0.66 -0.04 -0.55 8.41 8.60 2ythA19 HIS 31 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 2ythA19 HIS 31 HB2 0.05 -0.04 0.07 -0.04 3.26 3.30 2ythA19 HIS 31 HB3 -0.31 0.06 0.21 -0.04 3.20 3.12 2ythA19 HIS 31 HD2 -0.18 -0.00 -0.13 -0.04 6.97 6.61 2ythA19 HIS 31 HE1 0.11 0.04 -0.07 -0.04 7.75 7.79 2ythA19 GLN 32 H -0.03 0.69 -0.42 -0.55 8.47 8.16 2ythA19 GLN 32 HA -0.10 -0.09 0.37 -0.75 4.36 3.79 2ythA19 GLN 32 HB2 -0.04 0.38 0.17 -0.04 2.15 2.62 2ythA19 GLN 32 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 2ythA19 GLN 32 HG2 0.03 0.06 -0.01 -0.04 2.40 2.44 2ythA19 GLN 32 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 2ythA19 GLN 32 HE21 0.08 0.04 -0.04 -0.04 6.97 7.00 2ythA19 GLN 32 HE22 0.05 -0.11 0.04 -0.04 7.69 7.63 2ythA19 ARG 33 H -0.07 0.48 -0.19 -0.55 8.46 8.13 2ythA19 ARG 33 HA -0.04 -0.05 0.41 -0.75 4.34 3.90 2ythA19 ARG 33 HB2 -0.04 0.22 0.13 -0.04 1.90 2.17 2ythA19 ARG 33 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.76 2ythA19 ARG 33 HG2 -0.03 -0.06 0.08 -0.04 1.67 1.62 2ythA19 ARG 33 HG3 -0.03 0.09 0.16 -0.04 1.67 1.85 2ythA19 ARG 33 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 2ythA19 ARG 33 HD3 -0.02 0.01 0.04 -0.04 3.22 3.20 2ythA19 VAL 34 H -0.23 0.48 -0.58 -0.55 8.24 7.36 2ythA19 VAL 34 HA -0.12 0.00 0.33 -0.75 4.13 3.59 2ythA19 VAL 34 HB -0.66 0.07 0.08 -0.04 2.12 1.58 2ythA19 VAL 34 HG13 -0.14 -0.03 0.05 -0.04 0.97 0.81 2ythA19 VAL 34 HG23 -0.05 -0.06 0.10 -0.04 0.95 0.90 2ythA19 HIS 35 H -0.20 0.52 -0.45 -0.55 8.41 7.74 2ythA19 HIS 35 HA -0.04 0.17 0.72 -0.75 4.63 4.73 2ythA19 HIS 35 HB2 -0.07 0.05 0.13 -0.04 3.26 3.33 2ythA19 HIS 35 HB3 -0.03 -0.03 0.08 -0.04 3.20 3.18 2ythA19 HIS 35 HD2 -0.16 0.01 0.10 -0.04 6.97 6.88 2ythA19 HIS 35 HE1 0.06 0.04 -0.14 -0.04 7.75 7.66 2ythA19 THR 36 H -0.00 0.21 -0.08 -0.55 8.28 7.86 2ythA19 THR 36 HA 0.00 -0.06 0.27 -0.75 4.39 3.85 2ythA19 THR 36 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 2ythA19 THR 36 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 2ythA19 GLY 37 H 0.05 -0.05 -0.67 -0.55 8.43 7.22 2ythA19 GLY 37 HA2 0.02 0.16 0.37 -0.51 4.01 4.05 2ythA19 GLY 37 HA3 0.01 -0.06 0.25 -0.51 4.01 3.70 2ythA19 GLU 38 H 0.00 -0.01 -0.36 -0.55 8.60 7.68 2ythA19 GLU 38 HA -0.00 0.12 0.46 -0.75 4.29 4.11 2ythA19 GLU 38 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2ythA19 GLU 38 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2ythA19 GLU 38 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 2ythA19 GLU 38 HG3 -0.01 -0.07 -0.10 -0.04 2.34 2.12 2ythA19 LYS 39 H 0.00 0.62 -0.68 -0.55 8.42 7.81 2ythA19 LYS 39 HA -0.00 0.13 0.94 -0.75 4.32 4.63 2ythA19 LYS 39 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 2ythA19 LYS 39 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2ythA19 LYS 39 HG2 -0.00 -0.05 -0.10 -0.04 1.46 1.27 2ythA19 LYS 39 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 2ythA19 LYS 39 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2ythA19 LYS 39 HD3 0.00 -0.08 -0.30 -0.04 1.68 1.26 2ythA19 LYS 39 HE2 -0.00 -0.18 0.03 -0.04 2.99 2.80 2ythA19 LYS 39 HE3 -0.00 0.24 0.09 -0.04 2.99 3.27 2ythA19 PRO 40 HA -0.00 0.08 0.46 -0.51 4.44 4.47 2ythA19 PRO 40 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 2ythA19 PRO 40 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 2ythA19 PRO 40 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 2ythA19 PRO 40 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2ythA19 PRO 40 HD2 -0.00 0.13 0.26 -0.04 3.68 4.03 2ythA19 PRO 40 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2ythA19 SER 41 H -0.00 0.21 0.06 -0.55 8.46 8.19 2ythA19 SER 41 HA 0.00 0.12 0.59 -0.75 4.49 4.45 2ythA19 SER 41 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2ythA19 SER 41 HB3 0.00 0.08 -0.11 -0.04 3.93 3.87 2ythA19 GLY 42 H 0.00 0.12 0.06 -0.55 8.43 8.07 2ythA19 GLY 42 HA2 -0.00 0.23 0.89 -0.51 4.01 4.62 2ythA19 GLY 42 HA3 0.00 0.00 0.32 -0.51 4.01 3.83 2ythA19 PRO 43 HA 0.00 0.14 0.43 -0.51 4.44 4.50 2ythA19 PRO 43 HB2 0.00 -0.06 0.00 -0.04 2.28 2.18 2ythA19 PRO 43 HB3 -0.00 0.07 0.10 -0.04 2.02 2.16 2ythA19 PRO 43 HG2 0.00 -0.10 0.15 -0.04 2.03 2.05 2ythA19 PRO 43 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 2ythA19 PRO 43 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2ythA19 PRO 43 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 2ythA19 SER 44 H 0.00 0.11 -0.05 -0.55 8.46 7.98 2ythA19 SER 44 HA 0.00 0.00 0.24 -0.75 4.49 3.98 2ythA19 SER 44 HB2 0.00 -0.04 -0.21 -0.04 3.95 3.67 2ythA19 SER 44 HB3 0.00 0.20 0.02 -0.04 3.93 4.11 2ythA19 SER 45 H 0.00 -0.06 -0.23 -0.55 8.46 7.63 2ythA19 SER 45 HA 0.00 0.25 0.77 -0.75 4.49 4.76 2ythA19 SER 45 HB2 0.00 0.06 -0.08 -0.04 3.95 3.90 2ythA19 SER 45 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2ythA19 GLY 46 H 0.00 0.06 -0.01 -0.55 8.43 7.93 2ythA19 GLY 46 HA2 0.00 0.07 0.08 -0.51 4.01 3.66 2ythA19 GLY 46 HA3 0.00 0.27 0.59 -0.51 4.01 4.36