============================================================================= 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 -9.503 5.310 2.390 -99.200 -91.000 PHE 22 1.000 -3.195 2.312 7.755 -99.200 -91.000 HIS 27 0.900 -7.320 6.358 11.347 -99.200 -91.000 HIS 29 0.900 -4.557 12.142 3.330 -99.200 -91.000 HIS 31 0.900 1.475 4.103 8.211 -99.200 -91.000 HIS 35 0.900 6.269 3.929 5.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA7 GLY 1 HA2 -0.00 -0.10 0.23 -0.51 4.01 3.63 2ythA7 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2ythA7 SER 2 H -0.00 0.06 0.11 -0.55 8.46 8.08 2ythA7 SER 2 HA -0.00 0.19 0.79 -0.75 4.49 4.71 2ythA7 SER 2 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2ythA7 SER 2 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.85 2ythA7 SER 3 H -0.00 0.23 0.18 -0.55 8.46 8.33 2ythA7 SER 3 HA -0.00 0.11 0.87 -0.75 4.49 4.71 2ythA7 SER 3 HB2 -0.00 0.07 -0.18 -0.04 3.95 3.79 2ythA7 SER 3 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2ythA7 GLY 4 H -0.00 0.06 0.15 -0.55 8.43 8.09 2ythA7 GLY 4 HA2 -0.00 0.15 0.55 -0.51 4.01 4.19 2ythA7 GLY 4 HA3 -0.00 0.03 0.26 -0.51 4.01 3.79 2ythA7 SER 5 H -0.00 0.00 0.16 -0.55 8.46 8.08 2ythA7 SER 5 HA -0.00 0.05 0.43 -0.75 4.49 4.22 2ythA7 SER 5 HB2 -0.00 -0.00 0.17 -0.04 3.95 4.07 2ythA7 SER 5 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 2ythA7 SER 6 H -0.00 0.14 0.12 -0.55 8.46 8.17 2ythA7 SER 6 HA -0.00 0.22 0.85 -0.75 4.49 4.80 2ythA7 SER 6 HB2 -0.00 0.11 -0.02 -0.04 3.95 4.00 2ythA7 SER 6 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 2ythA7 GLY 7 H -0.01 0.14 -0.32 -0.55 8.43 7.70 2ythA7 GLY 7 HA2 -0.01 0.22 0.82 -0.51 4.01 4.54 2ythA7 GLY 7 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.80 2ythA7 SER 8 H -0.01 0.25 -0.07 -0.55 8.46 8.08 2ythA7 SER 8 HA -0.01 0.14 0.96 -0.75 4.49 4.82 2ythA7 SER 8 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2ythA7 SER 8 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 2ythA7 GLY 9 H -0.01 0.12 0.09 -0.55 8.43 8.08 2ythA7 GLY 9 HA2 -0.01 0.04 0.38 -0.51 4.01 3.90 2ythA7 GLY 9 HA3 -0.01 0.00 0.27 -0.51 4.01 3.77 2ythA7 GLU 10 H -0.02 0.17 0.14 -0.55 8.60 8.35 2ythA7 GLU 10 HA -0.02 0.14 0.84 -0.75 4.29 4.49 2ythA7 GLU 10 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2ythA7 GLU 10 HB3 -0.03 0.04 -0.10 -0.04 1.99 1.87 2ythA7 GLU 10 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 2ythA7 GLU 10 HG3 -0.02 0.13 -0.35 -0.04 2.34 2.07 2ythA7 LYS 11 H -0.02 0.17 0.06 -0.55 8.42 8.07 2ythA7 LYS 11 HA -0.02 0.18 0.75 -0.75 4.32 4.47 2ythA7 LYS 11 HB2 0.01 0.03 0.04 -0.04 1.87 1.91 2ythA7 LYS 11 HB3 0.09 0.08 0.03 -0.04 1.79 1.95 2ythA7 LYS 11 HG2 0.02 0.04 -0.16 -0.04 1.46 1.33 2ythA7 LYS 11 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.28 2ythA7 LYS 11 HD2 0.02 -0.16 -0.21 -0.04 1.69 1.29 2ythA7 LYS 11 HD3 0.09 0.00 -0.45 -0.04 1.68 1.29 2ythA7 LYS 11 HE2 -0.04 0.05 -0.15 -0.04 2.99 2.82 2ythA7 LYS 11 HE3 -0.02 -0.00 -0.27 -0.04 2.99 2.65 2ythA7 PRO 12 HA -0.18 0.12 0.41 -0.51 4.44 4.28 2ythA7 PRO 12 HB2 -0.75 0.01 -0.01 -0.04 2.28 1.49 2ythA7 PRO 12 HB3 -0.30 0.04 0.11 -0.04 2.02 1.83 2ythA7 PRO 12 HG2 -1.29 0.01 0.11 -0.04 2.03 0.82 2ythA7 PRO 12 HG3 -0.36 0.05 0.11 -0.04 2.03 1.78 2ythA7 PRO 12 HD2 -0.06 0.10 0.26 -0.04 3.68 3.94 2ythA7 PRO 12 HD3 -0.12 0.21 0.25 -0.04 3.65 3.94 2ythA7 PHE 13 H -0.17 0.15 -0.16 -0.55 8.34 7.61 2ythA7 PHE 13 HA 0.09 0.15 0.74 -0.75 4.62 4.84 2ythA7 PHE 13 HB2 0.17 0.13 0.09 -0.04 3.15 3.51 2ythA7 PHE 13 HB3 0.14 -0.07 -0.05 -0.04 3.06 3.04 2ythA7 PHE 13 HD2 0.05 0.17 -0.06 -0.04 7.28 7.40 2ythA7 PHE 13 HE2 0.00 0.09 0.02 -0.04 7.38 7.46 2ythA7 PHE 13 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 2ythA7 GLN 14 H 0.16 0.32 0.08 -0.55 8.47 8.49 2ythA7 GLN 14 HA 0.17 0.20 0.88 -0.75 4.36 4.87 2ythA7 GLN 14 HB2 0.05 -0.01 0.05 -0.04 2.15 2.21 2ythA7 GLN 14 HB3 0.05 -0.01 0.00 -0.04 2.02 2.03 2ythA7 GLN 14 HG2 0.00 0.12 0.05 -0.04 2.40 2.53 2ythA7 GLN 14 HG3 0.02 0.17 -0.31 -0.04 2.39 2.22 2ythA7 GLN 14 HE21 -0.02 0.13 -0.23 -0.04 6.97 6.81 2ythA7 GLN 14 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.48 2ythA7 CYS 15 H 0.29 0.04 0.09 -0.55 8.50 8.37 2ythA7 CYS 15 HA 0.25 0.12 0.32 -0.75 4.58 4.51 2ythA7 CYS 15 HB2 0.46 0.09 0.08 -0.04 2.97 3.55 2ythA7 CYS 15 HB3 0.22 -0.15 -0.03 -0.04 2.97 2.96 2ythA7 GLU 16 H 0.09 0.03 0.23 -0.55 8.60 8.42 2ythA7 GLU 16 HA 0.04 0.32 0.95 -0.75 4.29 4.84 2ythA7 GLU 16 HB2 0.04 -0.05 0.11 -0.04 2.09 2.14 2ythA7 GLU 16 HB3 0.01 0.06 0.03 -0.04 1.99 2.06 2ythA7 GLU 16 HG2 0.06 0.03 -0.08 -0.04 2.34 2.30 2ythA7 GLU 16 HG3 0.03 0.00 0.01 -0.04 2.34 2.35 2ythA7 GLU 17 H -0.04 -0.14 0.19 -0.55 8.60 8.06 2ythA7 GLU 17 HA -0.09 0.29 0.79 -0.75 4.29 4.52 2ythA7 GLU 17 HB2 -0.20 0.02 0.07 -0.04 2.09 1.94 2ythA7 GLU 17 HB3 -0.74 -0.04 0.04 -0.04 1.99 1.21 2ythA7 GLU 17 HG2 -0.33 0.03 -0.00 -0.04 2.34 2.00 2ythA7 GLU 17 HG3 -0.21 0.02 0.05 -0.04 2.34 2.16 2ythA7 CYS 18 H -0.01 -0.24 -0.04 -0.55 8.50 7.67 2ythA7 CYS 18 HA 0.01 0.30 0.72 -0.75 4.58 4.86 2ythA7 CYS 18 HB2 0.14 0.07 0.04 -0.04 2.97 3.18 2ythA7 CYS 18 HB3 0.06 0.02 -0.19 -0.04 2.97 2.83 2ythA7 GLY 19 H 0.06 -0.18 -0.44 -0.55 8.43 7.32 2ythA7 GLY 19 HA2 0.07 0.27 0.16 -0.51 4.01 4.00 2ythA7 GLY 19 HA3 0.03 0.10 0.19 -0.51 4.01 3.83 2ythA7 LYS 20 H 0.15 -0.26 0.03 -0.55 8.42 7.78 2ythA7 LYS 20 HA -0.11 0.32 0.82 -0.75 4.32 4.60 2ythA7 LYS 20 HB2 0.25 -0.15 -0.00 -0.04 1.87 1.92 2ythA7 LYS 20 HB3 -0.77 -0.01 0.10 -0.04 1.79 1.07 2ythA7 LYS 20 HG2 0.11 0.17 -0.30 -0.04 1.46 1.40 2ythA7 LYS 20 HG3 0.23 -0.03 -0.08 -0.04 1.46 1.53 2ythA7 LYS 20 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 2ythA7 LYS 20 HD3 -0.17 -0.03 0.06 -0.04 1.68 1.49 2ythA7 LYS 20 HE2 -0.00 0.18 -0.01 -0.04 2.99 3.12 2ythA7 LYS 20 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2ythA7 ARG 21 H -0.74 0.19 0.15 -0.55 8.46 7.52 2ythA7 ARG 21 HA -0.25 0.28 0.98 -0.75 4.34 4.59 2ythA7 ARG 21 HB2 -0.25 -0.02 0.09 -0.04 1.90 1.69 2ythA7 ARG 21 HB3 -0.15 -0.03 -0.04 -0.04 1.80 1.53 2ythA7 ARG 21 HG2 -0.08 -0.05 -0.04 -0.04 1.67 1.46 2ythA7 ARG 21 HG3 -0.13 0.08 -0.47 -0.04 1.67 1.11 2ythA7 ARG 21 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.01 2ythA7 ARG 21 HD3 -0.06 0.06 -0.05 -0.04 3.22 3.13 2ythA7 PHE 22 H 0.04 0.45 0.17 -0.55 8.34 8.44 2ythA7 PHE 22 HA 0.09 0.08 0.74 -0.75 4.62 4.77 2ythA7 PHE 22 HB2 0.10 0.05 -0.04 -0.04 3.15 3.21 2ythA7 PHE 22 HB3 0.15 -0.08 0.06 -0.04 3.06 3.15 2ythA7 PHE 22 HD2 0.03 0.06 -0.13 -0.04 7.28 7.19 2ythA7 PHE 22 HE2 -0.12 -0.07 -0.11 -0.04 7.38 7.04 2ythA7 PHE 22 HZ -0.70 0.02 -0.08 -0.04 7.32 6.51 2ythA7 THR 23 H 0.25 0.15 0.15 -0.55 8.28 8.28 2ythA7 THR 23 HA 0.21 0.13 0.55 -0.75 4.39 4.53 2ythA7 THR 23 HB 0.10 0.04 0.10 -0.04 4.32 4.52 2ythA7 THR 23 HG23 0.13 -0.03 0.06 -0.04 1.22 1.34 2ythA7 GLN 24 H 0.06 0.04 0.00 -0.55 8.47 8.02 2ythA7 GLN 24 HA -0.33 0.25 0.89 -0.75 4.36 4.42 2ythA7 GLN 24 HB2 -0.96 0.00 0.10 -0.04 2.15 1.26 2ythA7 GLN 24 HB3 -0.60 -0.12 0.00 -0.04 2.02 1.26 2ythA7 GLN 24 HG2 -0.20 0.06 0.04 -0.04 2.40 2.25 2ythA7 GLN 24 HG3 -0.13 0.02 -0.11 -0.04 2.39 2.13 2ythA7 GLN 24 HE21 -0.10 -0.05 0.01 -0.04 6.97 6.79 2ythA7 GLN 24 HE22 -0.00 0.06 0.00 -0.04 7.69 7.71 2ythA7 ASN 25 H -0.72 0.24 0.15 -0.55 8.53 7.65 2ythA7 ASN 25 HA -0.83 0.14 0.39 -0.75 4.76 3.70 2ythA7 ASN 25 HB2 -0.65 0.04 -0.02 -0.04 2.88 2.21 2ythA7 ASN 25 HB3 -0.88 0.11 0.09 -0.04 2.79 2.06 2ythA7 ASN 25 HD21 -0.53 0.05 -0.06 -0.04 7.03 6.45 2ythA7 ASN 25 HD22 -0.28 0.08 0.05 -0.04 7.74 7.55 2ythA7 SER 26 H -0.44 0.12 -0.06 -0.55 8.46 7.53 2ythA7 SER 26 HA -0.27 0.08 0.31 -0.75 4.49 3.86 2ythA7 SER 26 HB2 -0.30 -0.04 0.02 -0.04 3.95 3.58 2ythA7 SER 26 HB3 -0.12 0.08 -0.02 -0.04 3.93 3.83 2ythA7 HIS 27 H -0.42 0.06 -0.55 -0.55 8.41 6.96 2ythA7 HIS 27 HA -0.17 0.06 0.32 -0.75 4.63 4.09 2ythA7 HIS 27 HB2 -0.20 0.17 0.06 -0.04 3.26 3.26 2ythA7 HIS 27 HB3 -0.30 0.04 -0.00 -0.04 3.20 2.90 2ythA7 HIS 27 HD2 0.08 -0.14 0.11 -0.04 6.97 6.97 2ythA7 HIS 27 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.72 2ythA7 LEU 28 H -0.22 0.29 -0.20 -0.55 8.37 7.69 2ythA7 LEU 28 HA -0.41 0.02 0.38 -0.75 4.35 3.59 2ythA7 LEU 28 HB2 0.06 0.01 -0.07 -0.04 1.64 1.60 2ythA7 LEU 28 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 2ythA7 LEU 28 HG 0.17 0.03 -0.41 -0.04 1.64 1.39 2ythA7 LEU 28 HD13 0.26 -0.02 -0.18 -0.04 0.93 0.95 2ythA7 LEU 28 HD23 0.28 0.01 -0.16 -0.04 0.89 0.98 2ythA7 HIS 29 H 0.04 0.59 -0.02 -0.55 8.41 8.47 2ythA7 HIS 29 HA -0.01 0.02 0.30 -0.75 4.63 4.19 2ythA7 HIS 29 HB2 -0.07 0.05 0.12 -0.04 3.26 3.32 2ythA7 HIS 29 HB3 -0.04 0.03 -0.03 -0.04 3.20 3.12 2ythA7 HIS 29 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2ythA7 HIS 29 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 2ythA7 SER 30 H 0.06 0.47 -0.13 -0.55 8.46 8.32 2ythA7 SER 30 HA 0.00 0.03 0.41 -0.75 4.49 4.18 2ythA7 SER 30 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2ythA7 SER 30 HB3 -0.00 0.08 0.05 -0.04 3.93 4.02 2ythA7 HIS 31 H 0.01 0.36 -0.31 -0.55 8.41 7.92 2ythA7 HIS 31 HA -0.12 -0.01 0.39 -0.75 4.63 4.14 2ythA7 HIS 31 HB2 -0.33 0.11 0.16 -0.04 3.26 3.16 2ythA7 HIS 31 HB3 -0.25 0.05 0.26 -0.04 3.20 3.21 2ythA7 HIS 31 HD2 0.16 -0.08 -0.13 -0.04 6.97 6.88 2ythA7 HIS 31 HE1 0.09 0.04 -0.03 -0.04 7.75 7.81 2ythA7 GLN 32 H 0.02 0.75 -0.25 -0.55 8.47 8.45 2ythA7 GLN 32 HA 0.03 -0.08 0.36 -0.75 4.36 3.91 2ythA7 GLN 32 HB2 -0.00 0.35 0.16 -0.04 2.15 2.61 2ythA7 GLN 32 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.94 2ythA7 GLN 32 HG2 0.10 -0.13 0.01 -0.04 2.40 2.34 2ythA7 GLN 32 HG3 0.10 0.10 -0.08 -0.04 2.39 2.46 2ythA7 GLN 32 HE21 0.08 -0.07 -0.04 -0.04 6.97 6.90 2ythA7 GLN 32 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 2ythA7 ARG 33 H -0.06 0.41 -0.30 -0.55 8.46 7.96 2ythA7 ARG 33 HA -0.05 0.03 0.38 -0.75 4.34 3.95 2ythA7 ARG 33 HB2 -0.05 0.32 0.19 -0.04 1.90 2.32 2ythA7 ARG 33 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 2ythA7 ARG 33 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 2ythA7 ARG 33 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.64 2ythA7 ARG 33 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 2ythA7 ARG 33 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.19 2ythA7 VAL 34 H -0.25 0.48 -0.51 -0.55 8.24 7.41 2ythA7 VAL 34 HA -0.17 0.01 0.41 -0.75 4.13 3.63 2ythA7 VAL 34 HB -0.82 0.17 0.12 -0.04 2.12 1.55 2ythA7 VAL 34 HG13 -0.25 -0.03 -0.00 -0.04 0.97 0.65 2ythA7 VAL 34 HG23 -0.14 -0.03 0.09 -0.04 0.95 0.83 2ythA7 HIS 35 H -0.23 0.51 -0.42 -0.55 8.41 7.72 2ythA7 HIS 35 HA -0.05 0.10 0.69 -0.75 4.63 4.62 2ythA7 HIS 35 HB2 -0.06 0.12 0.08 -0.04 3.26 3.36 2ythA7 HIS 35 HB3 -0.03 -0.02 0.12 -0.04 3.20 3.23 2ythA7 HIS 35 HD2 -0.13 -0.02 0.02 -0.04 6.97 6.79 2ythA7 HIS 35 HE1 0.04 0.03 -0.11 -0.04 7.75 7.66 2ythA7 THR 36 H -0.04 0.47 -0.51 -0.55 8.28 7.65 2ythA7 THR 36 HA 0.00 0.01 0.35 -0.75 4.39 4.00 2ythA7 THR 36 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 2ythA7 THR 36 HG23 -0.03 -0.05 0.14 -0.04 1.22 1.25 2ythA7 GLY 37 H 0.00 -0.00 -0.21 -0.55 8.43 7.68 2ythA7 GLY 37 HA2 0.02 0.10 0.25 -0.51 4.01 3.86 2ythA7 GLY 37 HA3 0.01 0.09 0.50 -0.51 4.01 4.10 2ythA7 GLU 38 H 0.01 0.12 -0.01 -0.55 8.60 8.17 2ythA7 GLU 38 HA 0.00 0.24 0.86 -0.75 4.29 4.64 2ythA7 GLU 38 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 2ythA7 GLU 38 HB3 -0.00 0.01 0.22 -0.04 1.99 2.17 2ythA7 GLU 38 HG2 -0.00 -0.00 -0.35 -0.04 2.34 1.94 2ythA7 GLU 38 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.25 2ythA7 LYS 39 H 0.02 0.15 -0.14 -0.55 8.42 7.89 2ythA7 LYS 39 HA 0.03 0.21 0.88 -0.75 4.32 4.69 2ythA7 LYS 39 HB2 0.04 0.05 0.02 -0.04 1.87 1.93 2ythA7 LYS 39 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2ythA7 LYS 39 HG2 0.09 0.06 -0.03 -0.04 1.46 1.53 2ythA7 LYS 39 HG3 0.08 -0.10 -0.08 -0.04 1.46 1.32 2ythA7 LYS 39 HD2 0.07 -0.00 -0.02 -0.04 1.69 1.69 2ythA7 LYS 39 HD3 0.27 -0.02 -0.04 -0.04 1.68 1.84 2ythA7 LYS 39 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2ythA7 LYS 39 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 2ythA7 PRO 40 HA 0.01 0.09 0.40 -0.51 4.44 4.42 2ythA7 PRO 40 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2ythA7 PRO 40 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2ythA7 PRO 40 HG2 0.02 -0.05 0.13 -0.04 2.03 2.09 2ythA7 PRO 40 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2ythA7 PRO 40 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 2ythA7 PRO 40 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 2ythA7 SER 41 H 0.02 0.05 -0.06 -0.55 8.46 7.92 2ythA7 SER 41 HA 0.01 -0.05 0.31 -0.75 4.49 4.00 2ythA7 SER 41 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2ythA7 SER 41 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.86 2ythA7 GLY 42 H 0.01 0.01 0.14 -0.55 8.43 8.04 2ythA7 GLY 42 HA2 0.01 0.04 0.39 -0.51 4.01 3.93 2ythA7 GLY 42 HA3 0.00 -0.04 0.36 -0.51 4.01 3.83 2ythA7 PRO 43 HA 0.01 0.12 0.44 -0.51 4.44 4.49 2ythA7 PRO 43 HB2 0.00 -0.19 0.03 -0.04 2.28 2.09 2ythA7 PRO 43 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 2ythA7 PRO 43 HG2 0.00 -0.22 0.17 -0.04 2.03 1.94 2ythA7 PRO 43 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2ythA7 PRO 43 HD2 0.01 -0.06 0.20 -0.04 3.68 3.79 2ythA7 PRO 43 HD3 0.01 0.48 -0.06 -0.04 3.65 4.05 2ythA7 SER 44 H 0.00 0.11 0.00 -0.55 8.46 8.03 2ythA7 SER 44 HA 0.00 -0.03 0.26 -0.75 4.49 3.97 2ythA7 SER 44 HB2 0.00 0.21 -0.14 -0.04 3.95 3.99 2ythA7 SER 44 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 2ythA7 SER 45 H 0.00 -0.12 -0.24 -0.55 8.46 7.56 2ythA7 SER 45 HA 0.00 0.27 0.93 -0.75 4.49 4.94 2ythA7 SER 45 HB2 0.00 -0.13 0.03 -0.04 3.95 3.81 2ythA7 SER 45 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 2ythA7 GLY 46 H 0.00 -0.03 0.02 -0.55 8.43 7.88 2ythA7 GLY 46 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 2ythA7 GLY 46 HA3 0.00 0.15 0.26 -0.51 4.01 3.91