============================================================================= 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 1.383 13.212 -3.610 -99.200 -91.000 PHE 22 1.000 -1.036 7.848 2.860 -99.200 -91.000 HIS 29 0.900 7.228 7.365 -2.187 -99.200 -91.000 HIS 31 0.900 -1.010 2.788 3.097 -99.200 -91.000 HIS 35 0.900 -1.745 -1.627 0.749 -99.200 -91.000 HIS 40 0.900 3.832 -12.111 11.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA2 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2ytoA2 GLY 1 HA3 0.01 -0.05 0.14 -0.51 4.01 3.60 2ytoA2 SER 2 H 0.00 0.17 0.10 -0.55 8.46 8.18 2ytoA2 SER 2 HA 0.00 0.09 0.78 -0.75 4.49 4.60 2ytoA2 SER 2 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2ytoA2 SER 2 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2ytoA2 SER 3 H -0.01 0.14 0.20 -0.55 8.46 8.25 2ytoA2 SER 3 HA -0.03 0.21 0.90 -0.75 4.49 4.81 2ytoA2 SER 3 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 2ytoA2 SER 3 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.84 2ytoA2 GLY 4 H -0.04 0.13 0.10 -0.55 8.43 8.08 2ytoA2 GLY 4 HA2 -0.02 0.22 0.86 -0.51 4.01 4.57 2ytoA2 GLY 4 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 2ytoA2 SER 5 H -0.02 0.14 0.13 -0.55 8.46 8.16 2ytoA2 SER 5 HA -0.01 0.14 0.76 -0.75 4.49 4.63 2ytoA2 SER 5 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2ytoA2 SER 5 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 2ytoA2 SER 6 H -0.01 0.15 0.13 -0.55 8.46 8.18 2ytoA2 SER 6 HA -0.02 0.03 0.33 -0.75 4.49 4.07 2ytoA2 SER 6 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.05 2ytoA2 SER 6 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 2ytoA2 GLY 7 H -0.03 0.12 0.27 -0.55 8.43 8.25 2ytoA2 GLY 7 HA2 -0.00 0.03 0.62 -0.51 4.01 4.15 2ytoA2 GLY 7 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 2ytoA2 THR 8 H 0.00 0.14 0.19 -0.55 8.28 8.07 2ytoA2 THR 8 HA -0.00 0.11 0.68 -0.75 4.39 4.43 2ytoA2 THR 8 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 2ytoA2 THR 8 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 2ytoA2 GLY 9 H -0.00 0.17 0.18 -0.55 8.43 8.23 2ytoA2 GLY 9 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2ytoA2 GLY 9 HA3 0.01 0.21 0.89 -0.51 4.01 4.61 2ytoA2 GLU 10 H -0.00 0.11 0.16 -0.55 8.60 8.33 2ytoA2 GLU 10 HA -0.02 0.12 0.69 -0.75 4.29 4.34 2ytoA2 GLU 10 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 2ytoA2 GLU 10 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 2ytoA2 GLU 10 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2ytoA2 GLU 10 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2ytoA2 LYS 11 H -0.03 0.14 0.03 -0.55 8.42 8.01 2ytoA2 LYS 11 HA 0.01 0.33 1.03 -0.75 4.32 4.94 2ytoA2 LYS 11 HB2 0.04 0.05 -0.12 -0.04 1.87 1.79 2ytoA2 LYS 11 HB3 0.01 -0.04 -0.46 -0.04 1.79 1.25 2ytoA2 LYS 11 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 2ytoA2 LYS 11 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.47 2ytoA2 LYS 11 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2ytoA2 LYS 11 HD3 -0.05 0.01 -0.18 -0.04 1.68 1.42 2ytoA2 LYS 11 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2ytoA2 LYS 11 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ytoA2 PRO 12 HA -0.15 0.07 0.37 -0.51 4.44 4.22 2ytoA2 PRO 12 HB2 -0.49 0.00 0.04 -0.04 2.28 1.79 2ytoA2 PRO 12 HB3 -0.23 0.00 0.07 -0.04 2.02 1.83 2ytoA2 PRO 12 HG2 -1.35 -0.01 -0.04 -0.04 2.03 0.59 2ytoA2 PRO 12 HG3 -0.33 0.01 0.02 -0.04 2.03 1.70 2ytoA2 PRO 12 HD2 -0.17 0.36 0.17 -0.04 3.68 4.00 2ytoA2 PRO 12 HD3 -0.14 -0.01 -0.34 -0.04 3.65 3.11 2ytoA2 TYR 13 H -0.09 0.21 -0.67 -0.55 8.29 7.20 2ytoA2 TYR 13 HA 0.07 0.18 0.89 -0.75 4.56 4.95 2ytoA2 TYR 13 HB2 0.17 -0.02 -0.09 -0.04 3.06 3.07 2ytoA2 TYR 13 HB3 0.11 -0.01 -0.06 -0.04 2.98 2.97 2ytoA2 TYR 13 HD2 0.07 0.07 -0.32 -0.04 7.15 6.94 2ytoA2 TYR 13 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 2ytoA2 LYS 14 H 0.20 0.22 0.03 -0.55 8.42 8.31 2ytoA2 LYS 14 HA 0.19 0.17 0.75 -0.75 4.32 4.67 2ytoA2 LYS 14 HB2 0.06 0.06 -0.30 -0.04 1.87 1.65 2ytoA2 LYS 14 HB3 0.07 0.01 -0.04 -0.04 1.79 1.79 2ytoA2 LYS 14 HG2 0.03 -0.05 -0.28 -0.04 1.46 1.12 2ytoA2 LYS 14 HG3 0.02 0.03 -0.15 -0.04 1.46 1.32 2ytoA2 LYS 14 HD2 0.07 0.13 -0.53 -0.04 1.69 1.32 2ytoA2 LYS 14 HD3 0.02 -0.12 -0.31 -0.04 1.68 1.23 2ytoA2 LYS 14 HE2 0.01 0.02 -0.12 -0.04 2.99 2.87 2ytoA2 LYS 14 HE3 0.03 -0.02 -0.15 -0.04 2.99 2.82 2ytoA2 CYS 15 H 0.31 0.57 0.16 -0.55 8.50 8.98 2ytoA2 CYS 15 HA 0.17 0.04 0.40 -0.75 4.58 4.43 2ytoA2 CYS 15 HB2 0.48 0.13 0.17 -0.04 2.97 3.71 2ytoA2 CYS 15 HB3 0.30 -0.22 0.30 -0.04 2.97 3.30 2ytoA2 SER 16 H 0.06 0.15 0.17 -0.55 8.46 8.30 2ytoA2 SER 16 HA 0.03 0.19 0.60 -0.75 4.49 4.55 2ytoA2 SER 16 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2ytoA2 SER 16 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 2ytoA2 ASP 17 H 0.01 0.01 -0.73 -0.55 8.40 7.14 2ytoA2 ASP 17 HA -0.09 0.26 0.86 -0.75 4.63 4.90 2ytoA2 ASP 17 HB2 -0.23 -0.02 -0.16 -0.04 2.71 2.26 2ytoA2 ASP 17 HB3 -0.55 -0.09 0.01 -0.04 2.70 2.03 2ytoA2 CYS 18 H 0.03 -0.13 0.07 -0.55 8.50 7.92 2ytoA2 CYS 18 HA 0.03 0.28 0.92 -0.75 4.58 5.06 2ytoA2 CYS 18 HB2 0.13 0.08 -0.03 -0.04 2.97 3.12 2ytoA2 CYS 18 HB3 0.21 0.04 -0.04 -0.04 2.97 3.13 2ytoA2 GLY 19 H 0.11 -0.16 0.14 -0.55 8.43 7.97 2ytoA2 GLY 19 HA2 0.03 0.11 0.26 -0.51 4.01 3.90 2ytoA2 GLY 19 HA3 0.02 0.27 0.95 -0.51 4.01 4.74 2ytoA2 LYS 20 H 0.07 0.04 0.18 -0.55 8.42 8.17 2ytoA2 LYS 20 HA -0.18 0.25 0.98 -0.75 4.32 4.61 2ytoA2 LYS 20 HB2 -0.15 -0.13 0.11 -0.04 1.87 1.67 2ytoA2 LYS 20 HB3 -0.68 0.06 -0.05 -0.04 1.79 1.08 2ytoA2 LYS 20 HG2 -0.24 0.06 -0.02 -0.04 1.46 1.22 2ytoA2 LYS 20 HG3 -0.08 0.08 -0.29 -0.04 1.46 1.12 2ytoA2 LYS 20 HD2 -0.17 -0.08 -0.06 -0.04 1.69 1.34 2ytoA2 LYS 20 HD3 -0.28 0.01 -0.05 -0.04 1.68 1.32 2ytoA2 LYS 20 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 2ytoA2 LYS 20 HE3 0.02 0.04 -0.11 -0.04 2.99 2.91 2ytoA2 ALA 21 H -0.22 0.21 0.12 -0.55 8.40 7.96 2ytoA2 ALA 21 HA 0.04 0.17 0.92 -0.75 4.34 4.71 2ytoA2 ALA 21 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2ytoA2 PHE 22 H 0.29 0.64 0.25 -0.55 8.34 8.97 2ytoA2 PHE 22 HA 0.04 0.19 0.87 -0.75 4.62 4.96 2ytoA2 PHE 22 HB2 0.14 -0.02 -0.16 -0.04 3.15 3.07 2ytoA2 PHE 22 HB3 0.07 -0.12 -0.06 -0.04 3.06 2.90 2ytoA2 PHE 22 HD2 0.04 -0.06 -0.17 -0.04 7.28 7.05 2ytoA2 PHE 22 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.27 2ytoA2 PHE 22 HZ -0.79 -0.03 -0.02 -0.04 7.32 6.44 2ytoA2 THR 23 H 0.18 0.11 0.09 -0.55 8.28 8.12 2ytoA2 THR 23 HA 0.09 0.34 0.59 -0.75 4.39 4.65 2ytoA2 THR 23 HB 0.06 0.04 -0.02 -0.04 4.32 4.36 2ytoA2 THR 23 HG23 0.03 -0.01 -0.34 -0.04 1.22 0.86 2ytoA2 ARG 24 H 0.19 0.03 0.04 -0.55 8.46 8.17 2ytoA2 ARG 24 HA 0.24 0.29 0.96 -0.75 4.34 5.07 2ytoA2 ARG 24 HB2 0.05 -0.15 0.08 -0.04 1.90 1.84 2ytoA2 ARG 24 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 2ytoA2 ARG 24 HG2 0.07 0.13 -0.09 -0.04 1.67 1.74 2ytoA2 ARG 24 HG3 0.08 -0.06 -0.15 -0.04 1.67 1.50 2ytoA2 ARG 24 HD2 0.04 0.07 -0.00 -0.04 3.22 3.29 2ytoA2 ARG 24 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 2ytoA2 LYS 25 H 0.00 0.26 0.11 -0.55 8.42 8.24 2ytoA2 LYS 25 HA -0.66 0.10 0.28 -0.75 4.32 3.29 2ytoA2 LYS 25 HB2 -0.29 -0.02 0.14 -0.04 1.87 1.66 2ytoA2 LYS 25 HB3 -0.46 0.05 -0.02 -0.04 1.79 1.32 2ytoA2 LYS 25 HG2 -1.63 0.02 0.03 -0.04 1.46 -0.16 2ytoA2 LYS 25 HG3 -0.43 0.04 0.07 -0.04 1.46 1.09 2ytoA2 LYS 25 HD2 -0.17 -0.01 -0.00 -0.04 1.69 1.47 2ytoA2 LYS 25 HD3 -0.18 0.05 0.00 -0.04 1.68 1.51 2ytoA2 LYS 25 HE2 -0.12 -0.04 0.03 -0.04 2.99 2.82 2ytoA2 LYS 25 HE3 -0.07 0.03 0.00 -0.04 2.99 2.91 2ytoA2 SER 26 H -0.16 0.10 -0.28 -0.55 8.46 7.57 2ytoA2 SER 26 HA -0.21 0.07 0.37 -0.75 4.49 3.97 2ytoA2 SER 26 HB2 -0.11 0.02 0.09 -0.04 3.95 3.91 2ytoA2 SER 26 HB3 -0.05 0.00 0.03 -0.04 3.93 3.88 2ytoA2 GLY 27 H -0.01 0.09 -0.14 -0.55 8.43 7.82 2ytoA2 GLY 27 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2ytoA2 GLY 27 HA3 0.14 -0.01 0.30 -0.51 4.01 3.94 2ytoA2 LEU 28 H -0.29 0.30 -0.72 -0.55 8.37 7.11 2ytoA2 LEU 28 HA -2.03 0.10 0.65 -0.75 4.35 2.32 2ytoA2 LEU 28 HB2 -0.44 -0.03 -0.06 -0.04 1.64 1.06 2ytoA2 LEU 28 HB3 -0.23 0.16 0.11 -0.04 1.64 1.64 2ytoA2 LEU 28 HG -0.14 0.03 -0.33 -0.04 1.64 1.16 2ytoA2 LEU 28 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 2ytoA2 LEU 28 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 2ytoA2 HIS 29 H -0.02 0.65 0.23 -0.55 8.41 8.72 2ytoA2 HIS 29 HA -0.13 0.01 0.37 -0.75 4.63 4.13 2ytoA2 HIS 29 HB2 -0.13 -0.00 0.23 -0.04 3.26 3.32 2ytoA2 HIS 29 HB3 -0.09 0.02 -0.02 -0.04 3.20 3.06 2ytoA2 HIS 29 HD2 -0.21 0.08 0.01 -0.04 6.97 6.80 2ytoA2 HIS 29 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.63 2ytoA2 ILE 30 H -0.02 0.48 -0.10 -0.55 8.25 8.07 2ytoA2 ILE 30 HA -0.02 0.03 0.33 -0.75 4.18 3.77 2ytoA2 ILE 30 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 2ytoA2 ILE 30 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 2ytoA2 ILE 30 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2ytoA2 ILE 30 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2ytoA2 ILE 30 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 2ytoA2 HIS 31 H -0.08 0.19 -0.54 -0.55 8.41 7.43 2ytoA2 HIS 31 HA -0.03 0.01 0.42 -0.75 4.63 4.28 2ytoA2 HIS 31 HB2 0.09 0.02 0.14 -0.04 3.26 3.47 2ytoA2 HIS 31 HB3 -0.39 0.14 0.27 -0.04 3.20 3.19 2ytoA2 HIS 31 HD2 0.20 -0.04 -0.02 -0.04 6.97 7.06 2ytoA2 HIS 31 HE1 0.09 0.02 -0.05 -0.04 7.75 7.77 2ytoA2 GLN 32 H -0.11 0.70 -0.01 -0.55 8.47 8.50 2ytoA2 GLN 32 HA -0.11 -0.09 0.30 -0.75 4.36 3.71 2ytoA2 GLN 32 HB2 -0.13 0.30 0.16 -0.04 2.15 2.44 2ytoA2 GLN 32 HB3 -0.09 -0.01 -0.05 -0.04 2.02 1.83 2ytoA2 GLN 32 HG2 -0.05 0.00 0.01 -0.04 2.40 2.32 2ytoA2 GLN 32 HG3 -0.18 -0.05 -0.02 -0.04 2.39 2.10 2ytoA2 GLN 32 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2ytoA2 GLN 32 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 2ytoA2 GLN 33 H -0.12 0.29 -0.54 -0.55 8.47 7.55 2ytoA2 GLN 33 HA -0.09 -0.02 0.22 -0.75 4.36 3.72 2ytoA2 GLN 33 HB2 -0.08 0.28 0.13 -0.04 2.15 2.43 2ytoA2 GLN 33 HB3 -0.07 -0.03 -0.05 -0.04 2.02 1.82 2ytoA2 GLN 33 HG2 -0.06 -0.02 0.02 -0.04 2.40 2.30 2ytoA2 GLN 33 HG3 -0.04 -0.02 0.05 -0.04 2.39 2.33 2ytoA2 GLN 33 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 2ytoA2 GLN 33 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2ytoA2 SER 34 H -0.24 0.41 -0.14 -0.55 8.46 7.94 2ytoA2 SER 34 HA -0.17 -0.03 0.34 -0.75 4.49 3.88 2ytoA2 SER 34 HB2 -0.77 0.07 0.07 -0.04 3.95 3.28 2ytoA2 SER 34 HB3 -0.33 -0.07 0.02 -0.04 3.93 3.50 2ytoA2 HIS 35 H -0.44 0.47 -0.42 -0.55 8.41 7.48 2ytoA2 HIS 35 HA -0.06 0.01 0.62 -0.75 4.63 4.44 2ytoA2 HIS 35 HB2 -0.10 0.08 0.20 -0.04 3.26 3.40 2ytoA2 HIS 35 HB3 -0.05 -0.06 0.14 -0.04 3.20 3.19 2ytoA2 HIS 35 HD2 -0.22 -0.02 -0.01 -0.04 6.97 6.68 2ytoA2 HIS 35 HE1 0.07 0.01 -0.09 -0.04 7.75 7.70 2ytoA2 THR 36 H -0.05 0.46 -0.34 -0.55 8.28 7.80 2ytoA2 THR 36 HA -0.02 0.12 0.82 -0.75 4.39 4.57 2ytoA2 THR 36 HB -0.05 0.12 0.04 -0.04 4.32 4.39 2ytoA2 THR 36 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.92 2ytoA2 GLY 37 H -0.01 0.16 -0.04 -0.55 8.43 7.99 2ytoA2 GLY 37 HA2 -0.01 0.00 0.35 -0.51 4.01 3.85 2ytoA2 GLY 37 HA3 -0.01 0.11 0.58 -0.51 4.01 4.18 2ytoA2 GLU 38 H -0.02 0.45 -0.07 -0.55 8.60 8.42 2ytoA2 GLU 38 HA -0.02 -0.03 0.40 -0.75 4.29 3.89 2ytoA2 GLU 38 HB2 -0.02 0.02 0.10 -0.04 2.09 2.16 2ytoA2 GLU 38 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.99 2ytoA2 GLU 38 HG2 0.00 0.02 0.02 -0.04 2.34 2.33 2ytoA2 GLU 38 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.32 2ytoA2 ARG 39 H -0.05 0.16 0.36 -0.55 8.46 8.38 2ytoA2 ARG 39 HA -0.15 0.07 0.43 -0.75 4.34 3.94 2ytoA2 ARG 39 HB2 -0.11 0.08 0.21 -0.04 1.90 2.03 2ytoA2 ARG 39 HB3 -0.25 -0.09 0.16 -0.04 1.80 1.57 2ytoA2 ARG 39 HG2 -0.44 -0.01 -0.02 -0.04 1.67 1.17 2ytoA2 ARG 39 HG3 -0.17 0.02 0.06 -0.04 1.67 1.54 2ytoA2 ARG 39 HD2 -0.34 -0.03 -0.01 -0.04 3.22 2.80 2ytoA2 ARG 39 HD3 -0.19 -0.02 -0.00 -0.04 3.22 2.96 2ytoA2 HIS 40 H -0.03 0.05 0.06 -0.55 8.41 7.94 2ytoA2 HIS 40 HA -0.00 0.21 0.87 -0.75 4.63 4.94 2ytoA2 HIS 40 HB2 -0.00 0.03 0.06 -0.04 3.26 3.31 2ytoA2 HIS 40 HB3 -0.00 -0.10 0.15 -0.04 3.20 3.20 2ytoA2 HIS 40 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 2ytoA2 HIS 40 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2ytoA2 SER 41 H 0.12 0.05 0.11 -0.55 8.46 8.19 2ytoA2 SER 41 HA 0.03 0.02 0.30 -0.75 4.49 4.10 2ytoA2 SER 41 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2ytoA2 SER 41 HB3 0.02 0.03 -0.06 -0.04 3.93 3.89 2ytoA2 GLY 42 H 0.02 0.09 0.18 -0.55 8.43 8.18 2ytoA2 GLY 42 HA2 0.02 0.26 0.95 -0.51 4.01 4.73 2ytoA2 GLY 42 HA3 0.01 -0.03 0.36 -0.51 4.01 3.83 2ytoA2 PRO 43 HA 0.01 0.11 0.38 -0.51 4.44 4.42 2ytoA2 PRO 43 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 2ytoA2 PRO 43 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2ytoA2 PRO 43 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 2ytoA2 PRO 43 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2ytoA2 PRO 43 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2ytoA2 PRO 43 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2ytoA2 SER 44 H 0.00 -0.08 -0.59 -0.55 8.46 7.24 2ytoA2 SER 44 HA 0.00 -0.04 0.30 -0.75 4.49 4.00 2ytoA2 SER 44 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2ytoA2 SER 44 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2ytoA2 SER 45 H 0.00 -0.01 0.14 -0.55 8.46 8.04 2ytoA2 SER 45 HA 0.00 0.05 0.36 -0.75 4.49 4.14 2ytoA2 SER 45 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2ytoA2 SER 45 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2ytoA2 GLY 46 H 0.00 0.09 0.09 -0.55 8.43 8.06 2ytoA2 GLY 46 HA2 0.00 -0.02 0.18 -0.51 4.01 3.67 2ytoA2 GLY 46 HA3 0.00 0.26 0.73 -0.51 4.01 4.49