============================================================================= 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. TYR 13 0.840 1.348 13.179 -3.290 -99.200 -91.000 PHE 22 1.000 -1.562 8.378 3.474 -99.200 -91.000 HIS 29 0.900 6.837 7.408 -2.507 -99.200 -91.000 HIS 31 0.900 -1.188 2.597 3.660 -99.200 -91.000 HIS 35 0.900 -2.216 -1.948 1.661 -99.200 -91.000 HIS 40 0.900 2.631 -17.163 -8.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA17 GLY 1 HA2 0.00 -0.07 0.16 -0.51 4.01 3.59 2ytoA17 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2ytoA17 SER 2 H 0.00 0.16 -0.01 -0.55 8.46 8.06 2ytoA17 SER 2 HA 0.00 0.19 0.91 -0.75 4.49 4.83 2ytoA17 SER 2 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.93 2ytoA17 SER 2 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 2ytoA17 SER 3 H 0.00 0.27 -0.11 -0.55 8.46 8.07 2ytoA17 SER 3 HA -0.00 0.20 0.83 -0.75 4.49 4.77 2ytoA17 SER 3 HB2 0.00 0.02 0.17 -0.04 3.95 4.09 2ytoA17 SER 3 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.79 2ytoA17 GLY 4 H -0.00 0.08 -0.26 -0.55 8.43 7.70 2ytoA17 GLY 4 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2ytoA17 GLY 4 HA3 0.00 0.13 0.52 -0.51 4.01 4.15 2ytoA17 SER 5 H -0.00 0.13 0.08 -0.55 8.46 8.12 2ytoA17 SER 5 HA -0.00 0.17 0.76 -0.75 4.49 4.66 2ytoA17 SER 5 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2ytoA17 SER 5 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2ytoA17 SER 6 H -0.00 0.13 0.12 -0.55 8.46 8.15 2ytoA17 SER 6 HA -0.01 0.12 0.65 -0.75 4.49 4.50 2ytoA17 SER 6 HB2 -0.00 0.04 0.08 -0.04 3.95 4.02 2ytoA17 SER 6 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.07 2ytoA17 GLY 7 H -0.02 0.28 0.17 -0.55 8.43 8.31 2ytoA17 GLY 7 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 2ytoA17 GLY 7 HA3 -0.01 0.18 0.76 -0.51 4.01 4.43 2ytoA17 THR 8 H -0.02 0.13 0.11 -0.55 8.28 7.96 2ytoA17 THR 8 HA -0.02 0.00 0.31 -0.75 4.39 3.94 2ytoA17 THR 8 HB -0.01 0.14 0.14 -0.04 4.32 4.54 2ytoA17 THR 8 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 2ytoA17 GLY 9 H -0.03 0.12 -0.16 -0.55 8.43 7.81 2ytoA17 GLY 9 HA2 -0.03 0.09 0.63 -0.51 4.01 4.18 2ytoA17 GLY 9 HA3 -0.04 0.10 0.12 -0.51 4.01 3.68 2ytoA17 GLU 10 H -0.04 0.13 0.09 -0.55 8.60 8.23 2ytoA17 GLU 10 HA -0.05 0.20 0.86 -0.75 4.29 4.55 2ytoA17 GLU 10 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 2ytoA17 GLU 10 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2ytoA17 GLU 10 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.23 2ytoA17 GLU 10 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 2ytoA17 LYS 11 H -0.06 -0.01 0.01 -0.55 8.42 7.80 2ytoA17 LYS 11 HA -0.10 0.30 1.04 -0.75 4.32 4.81 2ytoA17 LYS 11 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.89 2ytoA17 LYS 11 HB3 -0.00 0.05 0.12 -0.04 1.79 1.92 2ytoA17 LYS 11 HG2 -0.01 0.00 -0.45 -0.04 1.46 0.96 2ytoA17 LYS 11 HG3 -0.03 -0.12 -0.32 -0.04 1.46 0.95 2ytoA17 LYS 11 HD2 -0.07 -0.01 -0.23 -0.04 1.69 1.34 2ytoA17 LYS 11 HD3 -0.05 0.00 -0.14 -0.04 1.68 1.44 2ytoA17 LYS 11 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.81 2ytoA17 LYS 11 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 2ytoA17 PRO 12 HA -0.12 0.10 0.33 -0.51 4.44 4.23 2ytoA17 PRO 12 HB2 -0.30 0.01 -0.06 -0.04 2.28 1.89 2ytoA17 PRO 12 HB3 -0.19 0.03 -0.02 -0.04 2.02 1.79 2ytoA17 PRO 12 HG2 -1.54 -0.03 -0.06 -0.04 2.03 0.36 2ytoA17 PRO 12 HG3 -0.41 0.06 -0.05 -0.04 2.03 1.59 2ytoA17 PRO 12 HD2 -0.42 0.19 0.17 -0.04 3.68 3.58 2ytoA17 PRO 12 HD3 -0.23 0.13 -0.58 -0.04 3.65 2.93 2ytoA17 TYR 13 H -0.33 0.16 -0.36 -0.55 8.29 7.21 2ytoA17 TYR 13 HA 0.02 0.16 0.76 -0.75 4.56 4.75 2ytoA17 TYR 13 HB2 0.07 -0.09 -0.04 -0.04 3.06 2.96 2ytoA17 TYR 13 HB3 -0.03 0.01 -0.06 -0.04 2.98 2.85 2ytoA17 TYR 13 HD2 -0.00 -0.01 -0.33 -0.04 7.15 6.77 2ytoA17 TYR 13 HE2 -0.01 0.03 -0.20 -0.04 6.85 6.62 2ytoA17 LYS 14 H 0.15 0.28 0.16 -0.55 8.42 8.45 2ytoA17 LYS 14 HA 0.23 0.28 0.97 -0.75 4.32 5.05 2ytoA17 LYS 14 HB2 0.07 0.08 -0.29 -0.04 1.87 1.69 2ytoA17 LYS 14 HB3 0.07 -0.00 -0.08 -0.04 1.79 1.74 2ytoA17 LYS 14 HG2 0.09 -0.05 -0.17 -0.04 1.46 1.29 2ytoA17 LYS 14 HG3 0.05 -0.04 -0.29 -0.04 1.46 1.15 2ytoA17 LYS 14 HD2 0.03 0.03 -0.14 -0.04 1.69 1.57 2ytoA17 LYS 14 HD3 0.04 -0.00 -0.22 -0.04 1.68 1.46 2ytoA17 LYS 14 HE2 0.02 0.04 -0.11 -0.04 2.99 2.89 2ytoA17 LYS 14 HE3 0.03 -0.13 -0.25 -0.04 2.99 2.59 2ytoA17 CYS 15 H 0.22 0.63 0.30 -0.55 8.50 9.10 2ytoA17 CYS 15 HA 0.15 0.12 0.62 -0.75 4.58 4.72 2ytoA17 CYS 15 HB2 0.34 0.11 0.15 -0.04 2.97 3.53 2ytoA17 CYS 15 HB3 0.26 -0.23 0.33 -0.04 2.97 3.29 2ytoA17 SER 16 H 0.08 0.25 0.19 -0.55 8.46 8.44 2ytoA17 SER 16 HA 0.04 0.15 0.48 -0.75 4.49 4.40 2ytoA17 SER 16 HB2 0.02 0.05 0.19 -0.04 3.95 4.17 2ytoA17 SER 16 HB3 0.04 0.05 0.10 -0.04 3.93 4.08 2ytoA17 ASP 17 H 0.05 0.09 -0.76 -0.55 8.40 7.23 2ytoA17 ASP 17 HA -0.07 0.26 0.84 -0.75 4.63 4.91 2ytoA17 ASP 17 HB2 -0.26 -0.12 -0.01 -0.04 2.71 2.28 2ytoA17 ASP 17 HB3 -0.46 0.07 -0.01 -0.04 2.70 2.25 2ytoA17 CYS 18 H 0.05 -0.14 0.11 -0.55 8.50 7.97 2ytoA17 CYS 18 HA -0.01 0.29 0.95 -0.75 4.58 5.06 2ytoA17 CYS 18 HB2 0.10 0.07 -0.04 -0.04 2.97 3.06 2ytoA17 CYS 18 HB3 0.09 0.05 -0.04 -0.04 2.97 3.03 2ytoA17 GLY 19 H 0.10 -0.11 0.23 -0.55 8.43 8.10 2ytoA17 GLY 19 HA2 0.04 0.07 0.31 -0.51 4.01 3.93 2ytoA17 GLY 19 HA3 0.02 0.27 0.98 -0.51 4.01 4.77 2ytoA17 LYS 20 H 0.10 0.06 0.29 -0.55 8.42 8.32 2ytoA17 LYS 20 HA -0.08 0.24 1.00 -0.75 4.32 4.72 2ytoA17 LYS 20 HB2 0.03 -0.13 0.12 -0.04 1.87 1.85 2ytoA17 LYS 20 HB3 -0.17 0.07 -0.04 -0.04 1.79 1.61 2ytoA17 LYS 20 HG2 -0.17 0.05 0.03 -0.04 1.46 1.33 2ytoA17 LYS 20 HG3 -0.04 0.10 -0.25 -0.04 1.46 1.23 2ytoA17 LYS 20 HD2 -0.06 -0.08 -0.06 -0.04 1.69 1.44 2ytoA17 LYS 20 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.46 2ytoA17 LYS 20 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2ytoA17 LYS 20 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.93 2ytoA17 ALA 21 H -0.20 0.20 0.19 -0.55 8.40 8.05 2ytoA17 ALA 21 HA 0.14 0.27 1.10 -0.75 4.34 5.10 2ytoA17 ALA 21 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2ytoA17 PHE 22 H 0.30 0.75 0.33 -0.55 8.34 9.17 2ytoA17 PHE 22 HA 0.02 0.21 0.84 -0.75 4.62 4.94 2ytoA17 PHE 22 HB2 0.11 0.01 -0.07 -0.04 3.15 3.16 2ytoA17 PHE 22 HB3 0.05 -0.19 0.11 -0.04 3.06 2.99 2ytoA17 PHE 22 HD2 0.02 -0.00 -0.21 -0.04 7.28 7.04 2ytoA17 PHE 22 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.14 2ytoA17 PHE 22 HZ -0.36 -0.01 -0.06 -0.04 7.32 6.86 2ytoA17 THR 23 H 0.23 0.13 0.16 -0.55 8.28 8.25 2ytoA17 THR 23 HA 0.09 0.29 0.97 -0.75 4.39 4.98 2ytoA17 THR 23 HB 0.07 -0.02 0.08 -0.04 4.32 4.40 2ytoA17 THR 23 HG23 0.01 0.09 0.17 -0.04 1.22 1.45 2ytoA17 ARG 24 H 0.28 0.10 0.01 -0.55 8.46 8.30 2ytoA17 ARG 24 HA 0.14 0.25 0.85 -0.75 4.34 4.82 2ytoA17 ARG 24 HB2 0.10 -0.02 0.08 -0.04 1.90 2.02 2ytoA17 ARG 24 HB3 0.03 -0.17 0.05 -0.04 1.80 1.66 2ytoA17 ARG 24 HG2 0.06 0.04 0.11 -0.04 1.67 1.84 2ytoA17 ARG 24 HG3 0.08 0.16 -0.23 -0.04 1.67 1.65 2ytoA17 ARG 24 HD2 0.04 -0.06 0.02 -0.04 3.22 3.18 2ytoA17 ARG 24 HD3 0.04 0.08 0.01 -0.04 3.22 3.31 2ytoA17 LYS 25 H -0.09 0.28 0.12 -0.55 8.42 8.17 2ytoA17 LYS 25 HA -0.89 0.10 0.34 -0.75 4.32 3.11 2ytoA17 LYS 25 HB2 -0.16 -0.01 0.16 -0.04 1.87 1.82 2ytoA17 LYS 25 HB3 -0.27 0.07 -0.02 -0.04 1.79 1.53 2ytoA17 LYS 25 HG2 -0.52 -0.01 0.05 -0.04 1.46 0.94 2ytoA17 LYS 25 HG3 -0.15 0.06 0.04 -0.04 1.46 1.37 2ytoA17 LYS 25 HD2 -0.45 0.00 0.02 -0.04 1.69 1.22 2ytoA17 LYS 25 HD3 -0.83 -0.02 0.01 -0.04 1.68 0.80 2ytoA17 LYS 25 HE2 -0.06 0.02 0.00 -0.04 2.99 2.91 2ytoA17 LYS 25 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.89 2ytoA17 SER 26 H -0.09 0.09 -0.23 -0.55 8.46 7.68 2ytoA17 SER 26 HA 0.01 0.12 0.45 -0.75 4.49 4.31 2ytoA17 SER 26 HB2 -0.00 0.08 -0.04 -0.04 3.95 3.95 2ytoA17 SER 26 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2ytoA17 GLY 27 H -0.03 0.01 -0.17 -0.55 8.43 7.69 2ytoA17 GLY 27 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 2ytoA17 GLY 27 HA3 0.06 -0.02 0.31 -0.51 4.01 3.86 2ytoA17 LEU 28 H -0.31 0.30 -0.56 -0.55 8.37 7.25 2ytoA17 LEU 28 HA -1.06 0.10 0.62 -0.75 4.35 3.26 2ytoA17 LEU 28 HB2 -0.38 -0.02 -0.10 -0.04 1.64 1.10 2ytoA17 LEU 28 HB3 -0.36 0.09 0.05 -0.04 1.64 1.37 2ytoA17 LEU 28 HG -0.13 0.04 -0.37 -0.04 1.64 1.14 2ytoA17 LEU 28 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2ytoA17 LEU 28 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 2ytoA17 HIS 29 H -0.27 0.51 0.13 -0.55 8.41 8.24 2ytoA17 HIS 29 HA -0.10 -0.01 0.34 -0.75 4.63 4.11 2ytoA17 HIS 29 HB2 -0.12 -0.01 0.25 -0.04 3.26 3.35 2ytoA17 HIS 29 HB3 -0.08 0.01 -0.03 -0.04 3.20 3.05 2ytoA17 HIS 29 HD2 -0.08 -0.02 0.02 -0.04 6.97 6.84 2ytoA17 HIS 29 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.57 2ytoA17 ILE 30 H -0.03 0.68 -0.26 -0.55 8.25 8.09 2ytoA17 ILE 30 HA -0.02 0.04 0.36 -0.75 4.18 3.80 2ytoA17 ILE 30 HB -0.02 0.05 -0.02 -0.04 1.89 1.85 2ytoA17 ILE 30 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 2ytoA17 ILE 30 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2ytoA17 ILE 30 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.75 2ytoA17 ILE 30 HD13 0.00 -0.05 -0.19 -0.04 0.88 0.60 2ytoA17 HIS 31 H -0.06 0.23 -0.24 -0.55 8.41 7.79 2ytoA17 HIS 31 HA -0.08 0.06 0.36 -0.75 4.63 4.22 2ytoA17 HIS 31 HB2 -0.06 0.03 0.13 -0.04 3.26 3.32 2ytoA17 HIS 31 HB3 -0.31 0.06 0.25 -0.04 3.20 3.16 2ytoA17 HIS 31 HD2 0.06 -0.05 -0.05 -0.04 6.97 6.88 2ytoA17 HIS 31 HE1 0.12 0.03 -0.05 -0.04 7.75 7.81 2ytoA17 GLN 32 H -0.04 0.72 -0.01 -0.55 8.47 8.60 2ytoA17 GLN 32 HA -0.13 -0.10 0.34 -0.75 4.36 3.72 2ytoA17 GLN 32 HB2 0.00 0.21 0.05 -0.04 2.15 2.37 2ytoA17 GLN 32 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 2ytoA17 GLN 32 HG2 0.10 -0.11 0.03 -0.04 2.40 2.38 2ytoA17 GLN 32 HG3 0.02 0.05 -0.16 -0.04 2.39 2.26 2ytoA17 GLN 32 HE21 0.08 -0.05 0.02 -0.04 6.97 6.98 2ytoA17 GLN 32 HE22 0.06 0.03 0.00 -0.04 7.69 7.74 2ytoA17 GLN 33 H -0.12 0.30 -1.09 -0.55 8.47 7.02 2ytoA17 GLN 33 HA -0.09 -0.01 0.54 -0.75 4.36 4.05 2ytoA17 GLN 33 HB2 -0.07 0.32 0.20 -0.04 2.15 2.56 2ytoA17 GLN 33 HB3 -0.07 -0.07 0.23 -0.04 2.02 2.08 2ytoA17 GLN 33 HG2 -0.06 0.02 -0.02 -0.04 2.40 2.31 2ytoA17 GLN 33 HG3 -0.06 -0.06 0.03 -0.04 2.39 2.26 2ytoA17 GLN 33 HE21 -0.06 -0.01 -0.07 -0.04 6.97 6.79 2ytoA17 GLN 33 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.54 2ytoA17 SER 34 H -0.31 0.12 -0.64 -0.55 8.46 7.08 2ytoA17 SER 34 HA -0.16 0.19 0.91 -0.75 4.49 4.68 2ytoA17 SER 34 HB2 -0.75 0.03 0.06 -0.04 3.95 3.25 2ytoA17 SER 34 HB3 -0.33 -0.07 -0.04 -0.04 3.93 3.46 2ytoA17 HIS 35 H -0.48 0.07 0.13 -0.55 8.41 7.59 2ytoA17 HIS 35 HA -0.04 0.15 0.52 -0.75 4.63 4.51 2ytoA17 HIS 35 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 2ytoA17 HIS 35 HB3 -0.02 0.03 0.03 -0.04 3.20 3.20 2ytoA17 HIS 35 HD2 -0.07 -0.02 0.01 -0.04 6.97 6.85 2ytoA17 HIS 35 HE1 0.11 0.02 -0.08 -0.04 7.75 7.75 2ytoA17 THR 36 H -0.01 0.12 0.02 -0.55 8.28 7.86 2ytoA17 THR 36 HA 0.02 -0.08 0.32 -0.75 4.39 3.90 2ytoA17 THR 36 HB -0.03 0.03 0.07 -0.04 4.32 4.35 2ytoA17 THR 36 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2ytoA17 GLY 37 H 0.02 0.02 0.12 -0.55 8.43 8.05 2ytoA17 GLY 37 HA2 0.01 -0.12 0.33 -0.51 4.01 3.72 2ytoA17 GLY 37 HA3 0.01 0.21 0.76 -0.51 4.01 4.47 2ytoA17 GLU 38 H 0.02 0.14 0.05 -0.55 8.60 8.26 2ytoA17 GLU 38 HA 0.02 0.10 0.69 -0.75 4.29 4.34 2ytoA17 GLU 38 HB2 0.02 -0.10 0.02 -0.04 2.09 1.98 2ytoA17 GLU 38 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2ytoA17 GLU 38 HG2 0.02 0.06 0.15 -0.04 2.34 2.52 2ytoA17 GLU 38 HG3 0.02 0.08 -0.32 -0.04 2.34 2.08 2ytoA17 ARG 39 H 0.02 0.14 0.07 -0.55 8.46 8.14 2ytoA17 ARG 39 HA 0.04 -0.05 0.35 -0.75 4.34 3.93 2ytoA17 ARG 39 HB2 0.02 -0.01 0.09 -0.04 1.90 1.95 2ytoA17 ARG 39 HB3 0.03 0.12 -0.05 -0.04 1.80 1.86 2ytoA17 ARG 39 HG2 0.02 -0.01 0.06 -0.04 1.67 1.71 2ytoA17 ARG 39 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 2ytoA17 ARG 39 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2ytoA17 ARG 39 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2ytoA17 HIS 40 H 0.12 0.03 0.17 -0.55 8.41 8.20 2ytoA17 HIS 40 HA 0.00 -0.00 0.45 -0.75 4.63 4.33 2ytoA17 HIS 40 HB2 -0.00 -0.00 0.16 -0.04 3.26 3.38 2ytoA17 HIS 40 HB3 0.00 0.01 0.12 -0.04 3.20 3.29 2ytoA17 HIS 40 HD2 0.00 0.02 0.06 -0.04 6.97 7.01 2ytoA17 HIS 40 HE1 0.00 0.03 -0.06 -0.04 7.75 7.67 2ytoA17 SER 41 H -0.25 0.05 0.24 -0.55 8.46 7.95 2ytoA17 SER 41 HA -0.11 0.17 0.67 -0.75 4.49 4.47 2ytoA17 SER 41 HB2 -0.08 0.09 0.08 -0.04 3.95 4.00 2ytoA17 SER 41 HB3 -0.14 -0.09 0.09 -0.04 3.93 3.75 2ytoA17 GLY 42 H -0.57 -0.01 0.07 -0.55 8.43 7.37 2ytoA17 GLY 42 HA2 -0.30 0.02 0.28 -0.51 4.01 3.50 2ytoA17 GLY 42 HA3 -0.16 0.17 0.64 -0.51 4.01 4.15 2ytoA17 PRO 43 HA -0.04 0.07 0.39 -0.51 4.44 4.34 2ytoA17 PRO 43 HB2 -0.01 0.06 0.01 -0.04 2.28 2.29 2ytoA17 PRO 43 HB3 -0.03 0.04 0.06 -0.04 2.02 2.04 2ytoA17 PRO 43 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 2ytoA17 PRO 43 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2ytoA17 PRO 43 HD2 -0.07 0.10 0.17 -0.04 3.68 3.84 2ytoA17 PRO 43 HD3 -0.15 -0.02 0.18 -0.04 3.65 3.63 2ytoA17 SER 44 H -0.02 0.24 0.28 -0.55 8.46 8.42 2ytoA17 SER 44 HA 0.00 0.11 0.55 -0.75 4.49 4.40 2ytoA17 SER 44 HB2 -0.00 0.11 0.12 -0.04 3.95 4.13 2ytoA17 SER 44 HB3 -0.01 -0.07 0.15 -0.04 3.93 3.96 2ytoA17 SER 45 H -0.01 0.10 0.10 -0.55 8.46 8.11 2ytoA17 SER 45 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2ytoA17 SER 45 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 2ytoA17 SER 45 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.85 2ytoA17 GLY 46 H -0.00 0.18 0.03 -0.55 8.43 8.09 2ytoA17 GLY 46 HA2 -0.00 0.11 0.13 -0.51 4.01 3.74 2ytoA17 GLY 46 HA3 -0.00 0.05 0.17 -0.51 4.01 3.72