============================================================================= 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 1.478 12.823 -2.703 -99.200 -91.000 PHE 22 1.000 -1.529 8.016 2.463 -99.200 -91.000 HIS 29 0.900 8.340 5.159 -1.424 -99.200 -91.000 HIS 31 0.900 -1.404 3.224 3.209 -99.200 -91.000 HIS 35 0.900 -1.609 -1.369 1.134 -99.200 -91.000 HIS 40 0.900 -5.646 -17.128 -1.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA19 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2ytoA19 GLY 1 HA3 -0.00 -0.09 0.17 -0.51 4.01 3.57 2ytoA19 SER 2 H -0.00 0.04 0.01 -0.55 8.46 7.96 2ytoA19 SER 2 HA -0.00 0.23 0.80 -0.75 4.49 4.76 2ytoA19 SER 2 HB2 -0.00 0.01 0.03 -0.04 3.95 3.94 2ytoA19 SER 2 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 2ytoA19 SER 3 H -0.00 0.11 -0.10 -0.55 8.46 7.92 2ytoA19 SER 3 HA -0.00 -0.02 0.30 -0.75 4.49 4.00 2ytoA19 SER 3 HB2 -0.00 -0.04 -0.21 -0.04 3.95 3.66 2ytoA19 SER 3 HB3 -0.00 0.17 0.17 -0.04 3.93 4.23 2ytoA19 GLY 4 H -0.00 -0.14 -0.19 -0.55 8.43 7.56 2ytoA19 GLY 4 HA2 -0.00 -0.05 0.27 -0.51 4.01 3.71 2ytoA19 GLY 4 HA3 -0.00 0.15 0.56 -0.51 4.01 4.21 2ytoA19 SER 5 H -0.00 0.03 0.11 -0.55 8.46 8.05 2ytoA19 SER 5 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2ytoA19 SER 5 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.98 2ytoA19 SER 5 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 2ytoA19 SER 6 H -0.01 0.11 0.09 -0.55 8.46 8.11 2ytoA19 SER 6 HA -0.01 0.19 0.92 -0.75 4.49 4.84 2ytoA19 SER 6 HB2 -0.01 -0.05 0.20 -0.04 3.95 4.05 2ytoA19 SER 6 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.92 2ytoA19 GLY 7 H -0.01 0.21 -0.13 -0.55 8.43 7.96 2ytoA19 GLY 7 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2ytoA19 GLY 7 HA3 -0.01 0.20 0.78 -0.51 4.01 4.46 2ytoA19 THR 8 H -0.01 0.19 -0.00 -0.55 8.28 7.91 2ytoA19 THR 8 HA -0.01 0.17 0.85 -0.75 4.39 4.65 2ytoA19 THR 8 HB -0.01 0.01 0.03 -0.04 4.32 4.31 2ytoA19 THR 8 HG23 -0.01 0.01 0.12 -0.04 1.22 1.30 2ytoA19 GLY 9 H -0.01 0.21 -0.08 -0.55 8.43 8.00 2ytoA19 GLY 9 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2ytoA19 GLY 9 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 2ytoA19 GLU 10 H -0.02 0.03 0.04 -0.55 8.60 8.11 2ytoA19 GLU 10 HA -0.02 0.07 0.45 -0.75 4.29 4.03 2ytoA19 GLU 10 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.04 2ytoA19 GLU 10 HB3 -0.02 0.09 0.05 -0.04 1.99 2.06 2ytoA19 GLU 10 HG2 -0.02 -0.08 -0.04 -0.04 2.34 2.16 2ytoA19 GLU 10 HG3 -0.02 0.07 0.01 -0.04 2.34 2.36 2ytoA19 LYS 11 H -0.03 0.06 0.14 -0.55 8.42 8.04 2ytoA19 LYS 11 HA -0.02 0.13 0.61 -0.75 4.32 4.28 2ytoA19 LYS 11 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.89 2ytoA19 LYS 11 HB3 0.04 0.17 0.20 -0.04 1.79 2.15 2ytoA19 LYS 11 HG2 0.03 -0.06 -0.22 -0.04 1.46 1.17 2ytoA19 LYS 11 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 2ytoA19 LYS 11 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.66 2ytoA19 LYS 11 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 2ytoA19 LYS 11 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2ytoA19 LYS 11 HE3 0.00 -0.07 -0.14 -0.04 2.99 2.74 2ytoA19 PRO 12 HA -0.14 0.09 0.41 -0.51 4.44 4.29 2ytoA19 PRO 12 HB2 -0.68 -0.02 -0.03 -0.04 2.28 1.51 2ytoA19 PRO 12 HB3 -0.25 0.02 0.10 -0.04 2.02 1.86 2ytoA19 PRO 12 HG2 -0.70 -0.05 0.10 -0.04 2.03 1.34 2ytoA19 PRO 12 HG3 -0.25 0.04 0.12 -0.04 2.03 1.90 2ytoA19 PRO 12 HD2 -0.02 0.20 0.36 -0.04 3.68 4.18 2ytoA19 PRO 12 HD3 -0.08 0.16 0.25 -0.04 3.65 3.95 2ytoA19 TYR 13 H -0.12 0.17 -0.02 -0.55 8.29 7.77 2ytoA19 TYR 13 HA 0.08 0.15 0.68 -0.75 4.56 4.72 2ytoA19 TYR 13 HB2 0.26 -0.08 -0.06 -0.04 3.06 3.14 2ytoA19 TYR 13 HB3 0.21 -0.04 -0.00 -0.04 2.98 3.11 2ytoA19 TYR 13 HD2 0.09 0.02 -0.29 -0.04 7.15 6.93 2ytoA19 TYR 13 HE2 0.03 0.11 -0.23 -0.04 6.85 6.72 2ytoA19 LYS 14 H 0.24 0.15 0.05 -0.55 8.42 8.31 2ytoA19 LYS 14 HA 0.01 0.21 0.68 -0.75 4.32 4.46 2ytoA19 LYS 14 HB2 0.01 0.16 -0.20 -0.04 1.87 1.79 2ytoA19 LYS 14 HB3 0.04 -0.02 -0.06 -0.04 1.79 1.71 2ytoA19 LYS 14 HG2 -0.00 -0.01 -0.12 -0.04 1.46 1.28 2ytoA19 LYS 14 HG3 0.01 0.10 -0.35 -0.04 1.46 1.18 2ytoA19 LYS 14 HD2 -0.11 0.06 -0.34 -0.04 1.69 1.27 2ytoA19 LYS 14 HD3 -0.06 -0.02 -0.14 -0.04 1.68 1.42 2ytoA19 LYS 14 HE2 -0.04 0.04 -0.12 -0.04 2.99 2.83 2ytoA19 LYS 14 HE3 -0.09 -0.06 -0.54 -0.04 2.99 2.25 2ytoA19 CYS 15 H 0.10 0.69 0.31 -0.55 8.50 9.04 2ytoA19 CYS 15 HA 0.21 0.06 0.54 -0.75 4.58 4.64 2ytoA19 CYS 15 HB2 0.54 0.09 0.11 -0.04 2.97 3.68 2ytoA19 CYS 15 HB3 0.23 -0.14 0.24 -0.04 2.97 3.26 2ytoA19 SER 16 H 0.08 0.10 0.23 -0.55 8.46 8.33 2ytoA19 SER 16 HA 0.02 0.25 0.73 -0.75 4.49 4.74 2ytoA19 SER 16 HB2 0.03 0.07 0.03 -0.04 3.95 4.03 2ytoA19 SER 16 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 2ytoA19 ASP 17 H -0.03 -0.08 0.07 -0.55 8.40 7.81 2ytoA19 ASP 17 HA -0.14 0.13 0.40 -0.75 4.63 4.25 2ytoA19 ASP 17 HB2 -0.38 -0.04 0.15 -0.04 2.71 2.40 2ytoA19 ASP 17 HB3 -1.07 -0.05 0.05 -0.04 2.70 1.59 2ytoA19 CYS 18 H 0.01 -0.16 -0.19 -0.55 8.50 7.61 2ytoA19 CYS 18 HA 0.01 0.28 0.89 -0.75 4.58 5.00 2ytoA19 CYS 18 HB2 0.12 0.06 -0.05 -0.04 2.97 3.05 2ytoA19 CYS 18 HB3 0.16 0.02 -0.08 -0.04 2.97 3.04 2ytoA19 GLY 19 H 0.12 -0.21 -0.13 -0.55 8.43 7.67 2ytoA19 GLY 19 HA2 0.01 0.29 0.30 -0.51 4.01 4.10 2ytoA19 GLY 19 HA3 0.00 0.25 0.92 -0.51 4.01 4.67 2ytoA19 LYS 20 H -0.03 0.13 0.22 -0.55 8.42 8.20 2ytoA19 LYS 20 HA -0.23 0.23 0.88 -0.75 4.32 4.45 2ytoA19 LYS 20 HB2 -0.14 -0.03 -0.17 -0.04 1.87 1.50 2ytoA19 LYS 20 HB3 -0.61 -0.07 -0.03 -0.04 1.79 1.03 2ytoA19 LYS 20 HG2 -0.63 0.09 -0.01 -0.04 1.46 0.87 2ytoA19 LYS 20 HG3 -0.22 0.06 0.11 -0.04 1.46 1.37 2ytoA19 LYS 20 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.64 2ytoA19 LYS 20 HD3 -0.21 -0.04 -0.05 -0.04 1.68 1.34 2ytoA19 LYS 20 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.02 2ytoA19 LYS 20 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2ytoA19 ALA 21 H -0.42 0.20 0.17 -0.55 8.40 7.80 2ytoA19 ALA 21 HA -0.35 0.23 0.95 -0.75 4.34 4.41 2ytoA19 ALA 21 HB3 -0.15 0.03 0.07 -0.04 1.41 1.33 2ytoA19 PHE 22 H 0.02 0.43 0.13 -0.55 8.34 8.35 2ytoA19 PHE 22 HA 0.02 0.19 0.78 -0.75 4.62 4.86 2ytoA19 PHE 22 HB2 0.06 0.06 -0.13 -0.04 3.15 3.10 2ytoA19 PHE 22 HB3 0.00 -0.16 0.04 -0.04 3.06 2.90 2ytoA19 PHE 22 HD2 0.00 -0.03 -0.18 -0.04 7.28 7.03 2ytoA19 PHE 22 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 2ytoA19 PHE 22 HZ -1.31 -0.01 -0.09 -0.04 7.32 5.87 2ytoA19 THR 23 H 0.23 0.02 0.18 -0.55 8.28 8.16 2ytoA19 THR 23 HA 0.18 0.25 0.96 -0.75 4.39 5.03 2ytoA19 THR 23 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 2ytoA19 THR 23 HG23 0.07 0.02 0.03 -0.04 1.22 1.30 2ytoA19 ARG 24 H 0.13 -0.07 0.17 -0.55 8.46 8.14 2ytoA19 ARG 24 HA 0.13 0.29 0.81 -0.75 4.34 4.82 2ytoA19 ARG 24 HB2 -0.02 -0.12 0.08 -0.04 1.90 1.80 2ytoA19 ARG 24 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 2ytoA19 ARG 24 HG2 0.04 0.11 -0.00 -0.04 1.67 1.78 2ytoA19 ARG 24 HG3 0.06 -0.05 -0.01 -0.04 1.67 1.63 2ytoA19 ARG 24 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.17 2ytoA19 ARG 24 HD3 0.02 0.09 0.02 -0.04 3.22 3.30 2ytoA19 LYS 25 H -0.07 0.19 0.16 -0.55 8.42 8.15 2ytoA19 LYS 25 HA -1.08 0.17 0.45 -0.75 4.32 3.11 2ytoA19 LYS 25 HB2 -0.04 0.10 0.11 -0.04 1.87 2.00 2ytoA19 LYS 25 HB3 -0.11 -0.06 0.18 -0.04 1.79 1.77 2ytoA19 LYS 25 HG2 -0.12 0.05 -0.02 -0.04 1.46 1.32 2ytoA19 LYS 25 HG3 -0.22 -0.05 -0.27 -0.04 1.46 0.87 2ytoA19 LYS 25 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 2ytoA19 LYS 25 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.50 2ytoA19 LYS 25 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2ytoA19 LYS 25 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 2ytoA19 SER 26 H -0.14 0.13 0.04 -0.55 8.46 7.95 2ytoA19 SER 26 HA -0.09 0.10 0.39 -0.75 4.49 4.14 2ytoA19 SER 26 HB2 -0.07 -0.04 0.12 -0.04 3.95 3.91 2ytoA19 SER 26 HB3 -0.06 0.08 -0.05 -0.04 3.93 3.86 2ytoA19 GLY 27 H -0.14 0.03 -0.31 -0.55 8.43 7.46 2ytoA19 GLY 27 HA2 -0.17 0.08 0.26 -0.51 4.01 3.67 2ytoA19 GLY 27 HA3 -0.19 0.01 0.21 -0.51 4.01 3.52 2ytoA19 LEU 28 H -0.44 0.26 -0.70 -0.55 8.37 6.94 2ytoA19 LEU 28 HA -1.29 0.09 0.54 -0.75 4.35 2.93 2ytoA19 LEU 28 HB2 -0.13 -0.04 -0.04 -0.04 1.64 1.39 2ytoA19 LEU 28 HB3 -0.35 0.18 0.13 -0.04 1.64 1.57 2ytoA19 LEU 28 HG -0.00 0.04 -0.40 -0.04 1.64 1.23 2ytoA19 LEU 28 HD13 0.27 -0.02 -0.09 -0.04 0.93 1.05 2ytoA19 LEU 28 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 2ytoA19 HIS 29 H -0.12 0.41 0.13 -0.55 8.41 8.29 2ytoA19 HIS 29 HA -0.08 0.03 0.36 -0.75 4.63 4.19 2ytoA19 HIS 29 HB2 -0.13 0.03 0.13 -0.04 3.26 3.25 2ytoA19 HIS 29 HB3 -0.11 -0.03 0.11 -0.04 3.20 3.13 2ytoA19 HIS 29 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.90 2ytoA19 HIS 29 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 2ytoA19 ILE 30 H -0.06 0.57 -0.14 -0.55 8.25 8.06 2ytoA19 ILE 30 HA -0.11 0.05 0.36 -0.75 4.18 3.72 2ytoA19 ILE 30 HB -0.09 0.07 -0.07 -0.04 1.89 1.76 2ytoA19 ILE 30 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 2ytoA19 ILE 30 HG13 -0.03 -0.02 -0.00 -0.04 1.21 1.12 2ytoA19 ILE 30 HG23 -0.06 -0.00 -0.06 -0.04 0.93 0.78 2ytoA19 ILE 30 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2ytoA19 HIS 31 H -0.14 0.25 -0.45 -0.55 8.41 7.53 2ytoA19 HIS 31 HA -0.14 0.03 0.42 -0.75 4.63 4.20 2ytoA19 HIS 31 HB2 -0.23 0.04 0.15 -0.04 3.26 3.19 2ytoA19 HIS 31 HB3 -0.40 0.11 0.26 -0.04 3.20 3.12 2ytoA19 HIS 31 HD2 0.29 -0.03 -0.13 -0.04 6.97 7.05 2ytoA19 HIS 31 HE1 0.15 0.04 -0.05 -0.04 7.75 7.84 2ytoA19 GLN 32 H -0.09 0.63 -0.18 -0.55 8.47 8.29 2ytoA19 GLN 32 HA -0.02 -0.00 0.43 -0.75 4.36 4.01 2ytoA19 GLN 32 HB2 -0.10 0.20 0.12 -0.04 2.15 2.33 2ytoA19 GLN 32 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2ytoA19 GLN 32 HG2 0.20 -0.10 0.00 -0.04 2.40 2.46 2ytoA19 GLN 32 HG3 0.08 0.08 -0.11 -0.04 2.39 2.40 2ytoA19 GLN 32 HE21 0.12 -0.07 0.04 -0.04 6.97 7.02 2ytoA19 GLN 32 HE22 0.08 0.03 0.01 -0.04 7.69 7.77 2ytoA19 GLN 33 H -0.19 0.34 -0.58 -0.55 8.47 7.49 2ytoA19 GLN 33 HA -0.13 0.05 0.44 -0.75 4.36 3.96 2ytoA19 GLN 33 HB2 -0.14 0.30 0.13 -0.04 2.15 2.41 2ytoA19 GLN 33 HB3 -0.11 -0.07 0.11 -0.04 2.02 1.91 2ytoA19 GLN 33 HG2 -0.19 -0.04 0.00 -0.04 2.40 2.13 2ytoA19 GLN 33 HG3 -0.23 0.20 0.06 -0.04 2.39 2.39 2ytoA19 GLN 33 HE21 -0.09 0.01 0.01 -0.04 6.97 6.85 2ytoA19 GLN 33 HE22 -0.06 -0.03 -0.01 -0.04 7.69 7.55 2ytoA19 SER 34 H -0.33 0.38 -0.59 -0.55 8.46 7.37 2ytoA19 SER 34 HA -0.15 0.13 0.76 -0.75 4.49 4.48 2ytoA19 SER 34 HB2 -0.45 0.16 0.12 -0.04 3.95 3.74 2ytoA19 SER 34 HB3 -0.21 -0.05 0.19 -0.04 3.93 3.83 2ytoA19 HIS 35 H -0.12 0.34 -0.62 -0.55 8.41 7.47 2ytoA19 HIS 35 HA -0.07 0.16 0.80 -0.75 4.63 4.78 2ytoA19 HIS 35 HB2 -0.09 0.22 0.11 -0.04 3.26 3.46 2ytoA19 HIS 35 HB3 -0.05 -0.04 0.17 -0.04 3.20 3.24 2ytoA19 HIS 35 HD2 -0.11 -0.06 -0.01 -0.04 6.97 6.75 2ytoA19 HIS 35 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 2ytoA19 THR 36 H -0.02 0.15 -0.26 -0.55 8.28 7.61 2ytoA19 THR 36 HA -0.00 0.06 0.36 -0.75 4.39 4.05 2ytoA19 THR 36 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2ytoA19 THR 36 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 2ytoA19 GLY 37 H 0.01 0.06 -0.33 -0.55 8.43 7.63 2ytoA19 GLY 37 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 2ytoA19 GLY 37 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 2ytoA19 GLU 38 H -0.01 0.22 -0.02 -0.55 8.60 8.24 2ytoA19 GLU 38 HA -0.01 0.18 0.91 -0.75 4.29 4.62 2ytoA19 GLU 38 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2ytoA19 GLU 38 HB3 -0.01 0.03 0.23 -0.04 1.99 2.20 2ytoA19 GLU 38 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 2ytoA19 GLU 38 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 2ytoA19 ARG 39 H -0.03 0.33 -0.16 -0.55 8.46 8.05 2ytoA19 ARG 39 HA -0.14 0.03 0.46 -0.75 4.34 3.93 2ytoA19 ARG 39 HB2 -0.15 0.22 -0.00 -0.04 1.90 1.92 2ytoA19 ARG 39 HB3 -0.13 -0.03 -0.17 -0.04 1.80 1.43 2ytoA19 ARG 39 HG2 -0.35 0.01 -0.07 -0.04 1.67 1.21 2ytoA19 ARG 39 HG3 -0.94 0.02 -0.32 -0.04 1.67 0.39 2ytoA19 ARG 39 HD2 -0.79 -0.00 0.01 -0.04 3.22 2.40 2ytoA19 ARG 39 HD3 -0.40 -0.12 0.12 -0.04 3.22 2.78 2ytoA19 HIS 40 H -0.15 0.17 0.09 -0.55 8.41 7.98 2ytoA19 HIS 40 HA 0.00 0.06 0.23 -0.75 4.63 4.18 2ytoA19 HIS 40 HB2 0.00 0.16 -0.10 -0.04 3.26 3.28 2ytoA19 HIS 40 HB3 0.00 -0.01 0.11 -0.04 3.20 3.26 2ytoA19 HIS 40 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 2ytoA19 HIS 40 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 2ytoA19 SER 41 H 0.03 -0.02 -0.40 -0.55 8.46 7.52 2ytoA19 SER 41 HA 0.03 0.08 0.41 -0.75 4.49 4.25 2ytoA19 SER 41 HB2 0.01 -0.08 0.03 -0.04 3.95 3.87 2ytoA19 SER 41 HB3 0.02 0.00 0.13 -0.04 3.93 4.03 2ytoA19 GLY 42 H 0.03 0.19 0.24 -0.55 8.43 8.34 2ytoA19 GLY 42 HA2 0.01 0.00 0.37 -0.51 4.01 3.88 2ytoA19 GLY 42 HA3 0.02 0.15 0.84 -0.51 4.01 4.50 2ytoA19 PRO 43 HA -0.00 0.06 0.45 -0.51 4.44 4.44 2ytoA19 PRO 43 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 2ytoA19 PRO 43 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 2ytoA19 PRO 43 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2ytoA19 PRO 43 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2ytoA19 PRO 43 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 2ytoA19 PRO 43 HD3 0.02 0.11 0.26 -0.04 3.65 4.00 2ytoA19 SER 44 H -0.01 0.23 0.16 -0.55 8.46 8.30 2ytoA19 SER 44 HA -0.00 0.11 0.76 -0.75 4.49 4.61 2ytoA19 SER 44 HB2 0.00 0.13 -0.22 -0.04 3.95 3.82 2ytoA19 SER 44 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2ytoA19 SER 45 H -0.01 0.18 0.10 -0.55 8.46 8.19 2ytoA19 SER 45 HA -0.01 0.03 0.31 -0.75 4.49 4.07 2ytoA19 SER 45 HB2 -0.01 0.04 -0.22 -0.04 3.95 3.73 2ytoA19 SER 45 HB3 -0.01 0.03 0.22 -0.04 3.93 4.13 2ytoA19 GLY 46 H -0.01 -0.03 -0.56 -0.55 8.43 7.28 2ytoA19 GLY 46 HA2 -0.02 0.04 0.12 -0.51 4.01 3.64 2ytoA19 GLY 46 HA3 -0.03 0.20 0.35 -0.51 4.01 4.03