============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 0.051 14.997 10.221 -99.200 -91.000 TYR 22 0.840 -4.126 9.544 3.763 -99.200 -91.000 HIS 31 0.900 -3.736 4.891 4.554 -99.200 -91.000 HIS 35 0.900 -1.507 0.083 4.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elzA2 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.59 2elzA2 GLY 1 HA3 0.00 0.00 0.14 -0.51 4.01 3.65 2elzA2 SER 2 H 0.00 -0.07 0.13 -0.55 8.46 7.98 2elzA2 SER 2 HA 0.00 0.26 0.94 -0.75 4.49 4.94 2elzA2 SER 2 HB2 0.00 -0.09 0.10 -0.04 3.95 3.91 2elzA2 SER 2 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 2elzA2 SER 3 H 0.00 -0.10 0.16 -0.55 8.46 7.98 2elzA2 SER 3 HA 0.00 0.03 0.42 -0.75 4.49 4.19 2elzA2 SER 3 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2elzA2 SER 3 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2elzA2 GLY 4 H 0.00 0.06 0.11 -0.55 8.43 8.05 2elzA2 GLY 4 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 2elzA2 GLY 4 HA3 0.01 -0.06 0.41 -0.51 4.01 3.86 2elzA2 SER 5 H 0.00 0.12 0.11 -0.55 8.46 8.14 2elzA2 SER 5 HA 0.00 0.21 0.85 -0.75 4.49 4.80 2elzA2 SER 5 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.92 2elzA2 SER 5 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2elzA2 SER 6 H -0.00 0.14 0.08 -0.55 8.46 8.14 2elzA2 SER 6 HA -0.00 0.01 0.33 -0.75 4.49 4.06 2elzA2 SER 6 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2elzA2 SER 6 HB3 -0.00 -0.00 0.19 -0.04 3.93 4.07 2elzA2 GLY 7 H -0.01 0.19 0.26 -0.55 8.43 8.33 2elzA2 GLY 7 HA2 -0.01 -0.04 0.43 -0.51 4.01 3.88 2elzA2 GLY 7 HA3 -0.01 0.07 0.34 -0.51 4.01 3.89 2elzA2 SER 8 H -0.01 0.12 0.14 -0.55 8.46 8.16 2elzA2 SER 8 HA -0.01 0.18 0.85 -0.75 4.49 4.75 2elzA2 SER 8 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2elzA2 SER 8 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.85 2elzA2 VAL 9 H -0.02 0.18 0.18 -0.55 8.24 8.04 2elzA2 VAL 9 HA -0.03 0.12 0.86 -0.75 4.13 4.32 2elzA2 VAL 9 HB -0.02 0.06 0.12 -0.04 2.12 2.23 2elzA2 VAL 9 HG13 -0.04 -0.02 0.01 -0.04 0.97 0.88 2elzA2 VAL 9 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 2elzA2 GLU 10 H -0.03 0.14 0.09 -0.55 8.60 8.25 2elzA2 GLU 10 HA -0.02 0.25 0.78 -0.75 4.29 4.55 2elzA2 GLU 10 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.05 2elzA2 GLU 10 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 2elzA2 GLU 10 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.19 2elzA2 GLU 10 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.29 2elzA2 LYS 11 H -0.02 0.09 -0.07 -0.55 8.42 7.87 2elzA2 LYS 11 HA 0.00 0.23 0.84 -0.75 4.32 4.63 2elzA2 LYS 11 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 2elzA2 LYS 11 HB3 0.05 0.13 -0.14 -0.04 1.79 1.79 2elzA2 LYS 11 HG2 -0.02 -0.09 -0.38 -0.04 1.46 0.94 2elzA2 LYS 11 HG3 -0.00 0.10 -0.20 -0.04 1.46 1.33 2elzA2 LYS 11 HD2 -0.04 -0.31 -0.06 -0.04 1.69 1.25 2elzA2 LYS 11 HD3 -0.08 0.04 -0.10 -0.04 1.68 1.49 2elzA2 LYS 11 HE2 -0.02 0.08 -0.14 -0.04 2.99 2.86 2elzA2 LYS 11 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 2elzA2 PRO 12 HA -0.11 0.11 0.41 -0.51 4.44 4.34 2elzA2 PRO 12 HB2 -0.42 0.00 -0.02 -0.04 2.28 1.81 2elzA2 PRO 12 HB3 -0.12 0.05 0.10 -0.04 2.02 2.00 2elzA2 PRO 12 HG2 0.08 -0.01 0.14 -0.04 2.03 2.19 2elzA2 PRO 12 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2elzA2 PRO 12 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 2elzA2 PRO 12 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2elzA2 TYR 13 H 0.11 0.24 0.01 -0.55 8.29 8.10 2elzA2 TYR 13 HA 0.04 0.20 0.89 -0.75 4.56 4.93 2elzA2 TYR 13 HB2 0.09 0.11 0.05 -0.04 3.06 3.27 2elzA2 TYR 13 HB3 0.08 0.02 -0.06 -0.04 2.98 2.98 2elzA2 TYR 13 HD2 0.04 0.04 -0.07 -0.04 7.15 7.12 2elzA2 TYR 13 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2elzA2 LYS 14 H 0.17 0.23 0.17 -0.55 8.42 8.44 2elzA2 LYS 14 HA 0.11 0.25 0.92 -0.75 4.32 4.85 2elzA2 LYS 14 HB2 0.05 -0.03 -0.07 -0.04 1.87 1.79 2elzA2 LYS 14 HB3 0.05 0.13 -0.09 -0.04 1.79 1.85 2elzA2 LYS 14 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.27 2elzA2 LYS 14 HG3 0.02 0.04 -0.33 -0.04 1.46 1.14 2elzA2 LYS 14 HD2 0.01 0.16 -0.05 -0.04 1.69 1.78 2elzA2 LYS 14 HD3 -0.01 -0.11 -0.06 -0.04 1.68 1.47 2elzA2 LYS 14 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2elzA2 LYS 14 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 2elzA2 CYS 15 H 0.11 0.59 0.06 -0.55 8.50 8.71 2elzA2 CYS 15 HA 0.18 0.13 0.62 -0.75 4.58 4.75 2elzA2 CYS 15 HB2 0.34 0.14 0.07 -0.04 2.97 3.48 2elzA2 CYS 15 HB3 0.20 -0.39 0.16 -0.04 2.97 2.91 2elzA2 GLU 16 H 0.09 0.05 0.18 -0.55 8.60 8.38 2elzA2 GLU 16 HA 0.03 0.28 0.77 -0.75 4.29 4.62 2elzA2 GLU 16 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 2elzA2 GLU 16 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2elzA2 GLU 16 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2elzA2 GLU 16 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 2elzA2 ASP 17 H -0.02 -0.11 0.11 -0.55 8.40 7.83 2elzA2 ASP 17 HA -0.13 0.18 0.47 -0.75 4.63 4.40 2elzA2 ASP 17 HB2 -0.64 -0.14 0.20 -0.04 2.71 2.09 2elzA2 ASP 17 HB3 -0.77 0.10 0.01 -0.04 2.70 2.00 2elzA2 CYS 18 H 0.01 -0.11 0.00 -0.55 8.50 7.86 2elzA2 CYS 18 HA 0.02 0.30 0.73 -0.75 4.58 4.88 2elzA2 CYS 18 HB2 0.12 0.05 -0.05 -0.04 2.97 3.05 2elzA2 CYS 18 HB3 0.18 0.09 0.02 -0.04 2.97 3.22 2elzA2 GLY 19 H 0.12 -0.20 -0.04 -0.55 8.43 7.77 2elzA2 GLY 19 HA2 0.05 0.35 0.18 -0.51 4.01 4.07 2elzA2 GLY 19 HA3 0.03 0.28 0.84 -0.51 4.01 4.65 2elzA2 LYS 20 H 0.10 -0.16 0.09 -0.55 8.42 7.89 2elzA2 LYS 20 HA -0.08 0.13 0.43 -0.75 4.32 4.05 2elzA2 LYS 20 HB2 -0.04 -0.11 0.10 -0.04 1.87 1.77 2elzA2 LYS 20 HB3 -0.43 0.12 -0.04 -0.04 1.79 1.41 2elzA2 LYS 20 HG2 -0.08 0.05 0.02 -0.04 1.46 1.40 2elzA2 LYS 20 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 2elzA2 LYS 20 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2elzA2 LYS 20 HD3 -0.23 0.04 0.00 -0.04 1.68 1.45 2elzA2 LYS 20 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2elzA2 LYS 20 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2elzA2 GLY 21 H -0.23 0.13 0.20 -0.55 8.43 7.98 2elzA2 GLY 21 HA2 -0.03 0.33 1.03 -0.51 4.01 4.82 2elzA2 GLY 21 HA3 -0.10 -0.05 0.35 -0.51 4.01 3.69 2elzA2 TYR 22 H 0.12 0.85 0.27 -0.55 8.29 8.97 2elzA2 TYR 22 HA -0.00 0.15 0.77 -0.75 4.56 4.73 2elzA2 TYR 22 HB2 0.02 0.01 -0.14 -0.04 3.06 2.92 2elzA2 TYR 22 HB3 -0.00 -0.09 -0.07 -0.04 2.98 2.78 2elzA2 TYR 22 HD2 -0.06 -0.05 -0.21 -0.04 7.15 6.79 2elzA2 TYR 22 HE2 -0.55 -0.03 -0.10 -0.04 6.85 6.13 2elzA2 ASN 23 H 0.15 0.23 0.09 -0.55 8.53 8.45 2elzA2 ASN 23 HA 0.14 0.15 0.72 -0.75 4.76 5.01 2elzA2 ASN 23 HB2 0.07 0.01 0.15 -0.04 2.88 3.06 2elzA2 ASN 23 HB3 0.07 0.03 0.26 -0.04 2.79 3.10 2elzA2 ASN 23 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2elzA2 ASN 23 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2elzA2 ARG 24 H 0.19 0.16 -0.81 -0.55 8.46 7.45 2elzA2 ARG 24 HA 0.07 0.14 0.58 -0.75 4.34 4.37 2elzA2 ARG 24 HB2 0.03 0.26 -0.09 -0.04 1.90 2.06 2elzA2 ARG 24 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.70 2elzA2 ARG 24 HG2 -0.03 0.10 0.00 -0.04 1.67 1.70 2elzA2 ARG 24 HG3 -0.08 -0.36 -0.21 -0.04 1.67 0.98 2elzA2 ARG 24 HD2 -0.01 -0.03 0.13 -0.04 3.22 3.27 2elzA2 ARG 24 HD3 0.01 0.14 0.08 -0.04 3.22 3.41 2elzA2 ARG 25 H -0.21 0.26 0.09 -0.55 8.46 8.05 2elzA2 ARG 25 HA -1.33 0.10 0.35 -0.75 4.34 2.70 2elzA2 ARG 25 HB2 -0.50 0.06 0.15 -0.04 1.90 1.56 2elzA2 ARG 25 HB3 -0.27 0.01 0.06 -0.04 1.80 1.56 2elzA2 ARG 25 HG2 -0.93 0.02 0.07 -0.04 1.67 0.78 2elzA2 ARG 25 HG3 -0.15 0.07 0.02 -0.04 1.67 1.57 2elzA2 ARG 25 HD2 -0.25 -0.10 -0.19 -0.04 3.22 2.65 2elzA2 ARG 25 HD3 -0.12 0.06 -0.01 -0.04 3.22 3.11 2elzA2 LEU 26 H -0.17 0.09 -0.22 -0.55 8.37 7.53 2elzA2 LEU 26 HA -0.12 0.09 0.39 -0.75 4.35 3.96 2elzA2 LEU 26 HB2 -0.08 0.04 0.08 -0.04 1.64 1.64 2elzA2 LEU 26 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.52 2elzA2 LEU 26 HG -0.07 0.00 -0.20 -0.04 1.64 1.33 2elzA2 LEU 26 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 2elzA2 LEU 26 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 2elzA2 ASN 27 H -0.13 0.04 -0.21 -0.55 8.53 7.70 2elzA2 ASN 27 HA -0.19 0.05 0.29 -0.75 4.76 4.15 2elzA2 ASN 27 HB2 -0.09 0.05 0.08 -0.04 2.88 2.88 2elzA2 ASN 27 HB3 -0.41 0.03 -0.06 -0.04 2.79 2.31 2elzA2 ASN 27 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 2elzA2 ASN 27 HD22 0.03 0.04 -0.00 -0.04 7.74 7.76 2elzA2 LEU 28 H -0.25 0.32 -0.64 -0.55 8.37 7.26 2elzA2 LEU 28 HA -0.37 0.04 0.40 -0.75 4.35 3.67 2elzA2 LEU 28 HB2 0.06 -0.04 -0.11 -0.04 1.64 1.50 2elzA2 LEU 28 HB3 -0.17 0.18 0.14 -0.04 1.64 1.75 2elzA2 LEU 28 HG 0.02 0.03 -0.40 -0.04 1.64 1.25 2elzA2 LEU 28 HD13 0.20 0.04 -0.30 -0.04 0.93 0.83 2elzA2 LEU 28 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 2elzA2 ASP 29 H -0.14 0.53 0.15 -0.55 8.40 8.39 2elzA2 ASP 29 HA -0.03 -0.00 0.36 -0.75 4.63 4.20 2elzA2 ASP 29 HB2 -0.08 0.01 0.15 -0.04 2.71 2.75 2elzA2 ASP 29 HB3 -0.08 -0.00 0.19 -0.04 2.70 2.76 2elzA2 MET 30 H -0.09 0.50 -0.19 -0.55 8.47 8.14 2elzA2 MET 30 HA -0.05 0.02 0.40 -0.75 4.52 4.13 2elzA2 MET 30 HB2 -0.09 0.05 0.02 -0.04 2.15 2.08 2elzA2 MET 30 HB3 -0.06 0.01 -0.04 -0.04 2.03 1.89 2elzA2 MET 30 HG2 -0.06 -0.04 0.01 -0.04 2.63 2.49 2elzA2 MET 30 HG3 -0.06 -0.04 -0.06 -0.04 2.56 2.36 2elzA2 MET 30 HE3 -0.04 0.00 -0.03 -0.04 2.10 2.00 2elzA2 HIS 31 H -0.09 0.37 -0.19 -0.55 8.41 7.95 2elzA2 HIS 31 HA -0.12 -0.03 0.37 -0.75 4.63 4.10 2elzA2 HIS 31 HB2 -0.40 0.00 0.17 -0.04 3.26 3.00 2elzA2 HIS 31 HB3 -0.31 0.12 0.33 -0.04 3.20 3.29 2elzA2 HIS 31 HD2 0.18 -0.04 -0.10 -0.04 6.97 6.97 2elzA2 HIS 31 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 2elzA2 GLN 32 H 0.00 0.68 -0.26 -0.55 8.47 8.34 2elzA2 GLN 32 HA 0.02 -0.13 0.37 -0.75 4.36 3.86 2elzA2 GLN 32 HB2 -0.00 0.24 0.17 -0.04 2.15 2.51 2elzA2 GLN 32 HB3 0.05 -0.09 0.06 -0.04 2.02 1.99 2elzA2 GLN 32 HG2 0.14 -0.16 0.03 -0.04 2.40 2.36 2elzA2 GLN 32 HG3 0.04 0.17 -0.04 -0.04 2.39 2.51 2elzA2 GLN 32 HE21 0.10 -0.06 -0.01 -0.04 6.97 6.96 2elzA2 GLN 32 HE22 0.06 0.03 0.01 -0.04 7.69 7.74 2elzA2 ARG 33 H -0.07 0.40 -0.17 -0.55 8.46 8.07 2elzA2 ARG 33 HA -0.03 -0.06 0.38 -0.75 4.34 3.87 2elzA2 ARG 33 HB2 -0.07 0.26 0.16 -0.04 1.90 2.21 2elzA2 ARG 33 HB3 -0.05 -0.00 0.01 -0.04 1.80 1.72 2elzA2 ARG 33 HG2 -0.03 -0.04 0.07 -0.04 1.67 1.64 2elzA2 ARG 33 HG3 -0.03 0.02 0.12 -0.04 1.67 1.73 2elzA2 ARG 33 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 2elzA2 ARG 33 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2elzA2 VAL 34 H -0.23 0.45 -0.35 -0.55 8.24 7.57 2elzA2 VAL 34 HA -0.14 -0.04 0.31 -0.75 4.13 3.51 2elzA2 VAL 34 HB -0.76 0.01 0.14 -0.04 2.12 1.47 2elzA2 VAL 34 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.60 2elzA2 VAL 34 HG23 -0.13 -0.06 0.13 -0.04 0.95 0.85 2elzA2 HIS 35 H -0.43 0.35 -0.21 -0.55 8.41 7.58 2elzA2 HIS 35 HA -0.04 -0.00 0.43 -0.75 4.63 4.26 2elzA2 HIS 35 HB2 -0.06 0.01 0.14 -0.04 3.26 3.31 2elzA2 HIS 35 HB3 -0.03 -0.05 0.04 -0.04 3.20 3.12 2elzA2 HIS 35 HD2 -0.14 0.10 0.19 -0.04 6.97 7.09 2elzA2 HIS 35 HE1 0.08 -0.03 -0.01 -0.04 7.75 7.74 2elzA2 MET 36 H 0.05 0.12 -0.03 -0.55 8.47 8.06 2elzA2 MET 36 HA 0.02 -0.14 0.33 -0.75 4.52 3.98 2elzA2 MET 36 HB2 -0.01 0.20 0.24 -0.04 2.15 2.53 2elzA2 MET 36 HB3 -0.00 -0.03 0.04 -0.04 2.03 2.00 2elzA2 MET 36 HG2 0.01 -0.05 0.05 -0.04 2.63 2.61 2elzA2 MET 36 HG3 0.01 0.02 0.06 -0.04 2.56 2.61 2elzA2 MET 36 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2elzA2 GLY 37 H 0.01 -0.02 0.12 -0.55 8.43 8.00 2elzA2 GLY 37 HA2 -0.00 0.21 0.93 -0.51 4.01 4.64 2elzA2 GLY 37 HA3 0.01 -0.06 0.46 -0.51 4.01 3.91 2elzA2 GLU 38 H 0.00 0.10 0.16 -0.55 8.60 8.32 2elzA2 GLU 38 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2elzA2 GLU 38 HB2 0.00 0.10 0.06 -0.04 2.09 2.20 2elzA2 GLU 38 HB3 0.00 -0.01 0.17 -0.04 1.99 2.11 2elzA2 GLU 38 HG2 0.01 -0.06 0.14 -0.04 2.34 2.38 2elzA2 GLU 38 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2elzA2 LYS 39 H -0.00 0.06 0.21 -0.55 8.42 8.14 2elzA2 LYS 39 HA 0.00 0.07 0.54 -0.75 4.32 4.18 2elzA2 LYS 39 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 2elzA2 LYS 39 HB3 -0.00 0.02 -0.07 -0.04 1.79 1.70 2elzA2 LYS 39 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2elzA2 LYS 39 HG3 -0.00 0.06 0.05 -0.04 1.46 1.53 2elzA2 LYS 39 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2elzA2 LYS 39 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2elzA2 LYS 39 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2elzA2 LYS 39 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2elzA2 THR 40 H 0.00 0.10 0.13 -0.55 8.28 7.96 2elzA2 THR 40 HA 0.00 0.08 0.40 -0.75 4.39 4.12 2elzA2 THR 40 HB -0.00 -0.04 0.21 -0.04 4.32 4.45 2elzA2 THR 40 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 2elzA2 SER 41 H 0.00 0.36 0.32 -0.55 8.46 8.60 2elzA2 SER 41 HA -0.00 0.04 0.76 -0.75 4.49 4.53 2elzA2 SER 41 HB2 -0.00 0.12 -0.04 -0.04 3.95 3.99 2elzA2 SER 41 HB3 -0.00 -0.08 -0.03 -0.04 3.93 3.78 2elzA2 GLY 42 H -0.00 0.06 0.11 -0.55 8.43 8.05 2elzA2 GLY 42 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 2elzA2 GLY 42 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 2elzA2 PRO 43 HA 0.00 0.06 0.41 -0.51 4.44 4.40 2elzA2 PRO 43 HB2 -0.00 0.11 0.08 -0.04 2.28 2.43 2elzA2 PRO 43 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2elzA2 PRO 43 HG2 -0.00 0.05 -0.10 -0.04 2.03 1.94 2elzA2 PRO 43 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2elzA2 PRO 43 HD2 -0.00 -0.02 0.11 -0.04 3.68 3.73 2elzA2 PRO 43 HD3 -0.00 0.09 0.15 -0.04 3.65 3.85 2elzA2 SER 44 H -0.00 0.08 0.16 -0.55 8.46 8.15 2elzA2 SER 44 HA 0.00 0.25 0.89 -0.75 4.49 4.88 2elzA2 SER 44 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2elzA2 SER 44 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 2elzA2 SER 45 H -0.00 0.25 0.13 -0.55 8.46 8.29 2elzA2 SER 45 HA -0.00 0.10 0.88 -0.75 4.49 4.71 2elzA2 SER 45 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2elzA2 SER 45 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2elzA2 GLY 46 H -0.00 0.09 0.03 -0.55 8.43 8.00 2elzA2 GLY 46 HA2 -0.00 0.05 0.19 -0.51 4.01 3.74 2elzA2 GLY 46 HA3 -0.00 0.15 0.30 -0.51 4.01 3.95