============================================================================= 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 0.603 14.681 10.590 -99.200 -91.000 TYR 22 0.840 -4.151 9.850 3.740 -99.200 -91.000 HIS 31 0.900 -3.896 5.115 4.709 -99.200 -91.000 HIS 35 0.900 -1.441 0.315 5.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elzA16 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2elzA16 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2elzA16 SER 2 H -0.00 0.13 0.01 -0.55 8.46 8.05 2elzA16 SER 2 HA -0.00 0.22 0.92 -0.75 4.49 4.88 2elzA16 SER 2 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2elzA16 SER 2 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2elzA16 SER 3 H -0.00 0.27 -0.06 -0.55 8.46 8.12 2elzA16 SER 3 HA -0.00 0.03 0.28 -0.75 4.49 4.04 2elzA16 SER 3 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.83 2elzA16 SER 3 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 2elzA16 GLY 4 H -0.00 -0.12 -0.59 -0.55 8.43 7.17 2elzA16 GLY 4 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 2elzA16 GLY 4 HA3 -0.00 -0.06 0.21 -0.51 4.01 3.65 2elzA16 SER 5 H -0.00 0.18 0.17 -0.55 8.46 8.26 2elzA16 SER 5 HA -0.00 0.09 0.65 -0.75 4.49 4.46 2elzA16 SER 5 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 2elzA16 SER 5 HB3 -0.00 0.21 -0.15 -0.04 3.93 3.94 2elzA16 SER 6 H -0.01 0.13 0.09 -0.55 8.46 8.13 2elzA16 SER 6 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 2elzA16 SER 6 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 2elzA16 SER 6 HB3 -0.01 0.00 0.11 -0.04 3.93 4.00 2elzA16 GLY 7 H -0.01 0.05 0.22 -0.55 8.43 8.15 2elzA16 GLY 7 HA2 -0.01 0.11 0.62 -0.51 4.01 4.22 2elzA16 GLY 7 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 2elzA16 SER 8 H -0.01 0.26 0.23 -0.55 8.46 8.39 2elzA16 SER 8 HA -0.01 0.12 0.92 -0.75 4.49 4.76 2elzA16 SER 8 HB2 -0.02 0.02 -0.13 -0.04 3.95 3.78 2elzA16 SER 8 HB3 -0.02 0.07 0.04 -0.04 3.93 3.97 2elzA16 VAL 9 H -0.01 0.08 0.11 -0.55 8.24 7.87 2elzA16 VAL 9 HA -0.01 0.02 0.31 -0.75 4.13 3.70 2elzA16 VAL 9 HB -0.00 0.04 -0.03 -0.04 2.12 2.09 2elzA16 VAL 9 HG13 -0.00 0.01 0.06 -0.04 0.97 0.99 2elzA16 VAL 9 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 2elzA16 GLU 10 H -0.00 0.08 0.10 -0.55 8.60 8.23 2elzA16 GLU 10 HA -0.00 0.17 0.64 -0.75 4.29 4.35 2elzA16 GLU 10 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2elzA16 GLU 10 HB3 -0.00 -0.05 0.21 -0.04 1.99 2.11 2elzA16 GLU 10 HG2 -0.01 0.12 -0.12 -0.04 2.34 2.29 2elzA16 GLU 10 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2elzA16 LYS 11 H 0.00 0.33 0.11 -0.55 8.42 8.31 2elzA16 LYS 11 HA 0.03 0.02 0.38 -0.75 4.32 4.00 2elzA16 LYS 11 HB2 0.01 -0.01 0.12 -0.04 1.87 1.96 2elzA16 LYS 11 HB3 0.07 0.27 0.14 -0.04 1.79 2.22 2elzA16 LYS 11 HG2 0.03 -0.07 -0.30 -0.04 1.46 1.07 2elzA16 LYS 11 HG3 -0.00 0.00 -0.15 -0.04 1.46 1.26 2elzA16 LYS 11 HD2 -0.06 -0.00 -0.10 -0.04 1.69 1.49 2elzA16 LYS 11 HD3 -0.06 -0.13 -0.69 -0.04 1.68 0.75 2elzA16 LYS 11 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.84 2elzA16 LYS 11 HE3 -0.10 0.01 -0.09 -0.04 2.99 2.77 2elzA16 PRO 12 HA -0.03 0.10 0.44 -0.51 4.44 4.44 2elzA16 PRO 12 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 2elzA16 PRO 12 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2elzA16 PRO 12 HG2 0.30 -0.02 0.07 -0.04 2.03 2.34 2elzA16 PRO 12 HG3 0.13 0.03 0.10 -0.04 2.03 2.25 2elzA16 PRO 12 HD2 0.10 0.16 0.36 -0.04 3.68 4.26 2elzA16 PRO 12 HD3 0.06 0.15 0.25 -0.04 3.65 4.07 2elzA16 TYR 13 H 0.22 0.27 0.00 -0.55 8.29 8.24 2elzA16 TYR 13 HA 0.04 0.21 0.94 -0.75 4.56 5.00 2elzA16 TYR 13 HB2 0.07 0.01 0.01 -0.04 3.06 3.11 2elzA16 TYR 13 HB3 0.07 -0.04 -0.02 -0.04 2.98 2.95 2elzA16 TYR 13 HD2 0.03 -0.02 -0.13 -0.04 7.15 7.00 2elzA16 TYR 13 HE2 0.02 0.00 -0.07 -0.04 6.85 6.75 2elzA16 LYS 14 H 0.13 0.25 0.18 -0.55 8.42 8.42 2elzA16 LYS 14 HA 0.12 0.08 0.85 -0.75 4.32 4.62 2elzA16 LYS 14 HB2 0.04 0.14 0.03 -0.04 1.87 2.04 2elzA16 LYS 14 HB3 0.04 0.03 -0.25 -0.04 1.79 1.56 2elzA16 LYS 14 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.34 2elzA16 LYS 14 HG3 0.04 -0.00 -0.22 -0.04 1.46 1.24 2elzA16 LYS 14 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2elzA16 LYS 14 HD3 0.02 0.12 -0.05 -0.04 1.68 1.73 2elzA16 LYS 14 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 2elzA16 LYS 14 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2elzA16 CYS 15 H 0.12 0.78 0.11 -0.55 8.50 8.97 2elzA16 CYS 15 HA 0.17 0.09 0.58 -0.75 4.58 4.66 2elzA16 CYS 15 HB2 0.30 0.19 0.08 -0.04 2.97 3.49 2elzA16 CYS 15 HB3 0.18 -0.38 0.02 -0.04 2.97 2.75 2elzA16 GLU 16 H 0.07 -0.04 0.20 -0.55 8.60 8.28 2elzA16 GLU 16 HA 0.01 0.31 0.85 -0.75 4.29 4.72 2elzA16 GLU 16 HB2 0.03 0.01 -0.01 -0.04 2.09 2.07 2elzA16 GLU 16 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 2elzA16 GLU 16 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 2elzA16 GLU 16 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2elzA16 ASP 17 H -0.07 -0.11 0.16 -0.55 8.40 7.83 2elzA16 ASP 17 HA -0.14 0.16 0.44 -0.75 4.63 4.34 2elzA16 ASP 17 HB2 -0.30 0.00 0.15 -0.04 2.71 2.51 2elzA16 ASP 17 HB3 -1.17 -0.11 0.13 -0.04 2.70 1.51 2elzA16 CYS 18 H -0.14 -0.14 -0.07 -0.55 8.50 7.60 2elzA16 CYS 18 HA -0.03 0.30 0.82 -0.75 4.58 4.92 2elzA16 CYS 18 HB2 0.10 0.06 -0.02 -0.04 2.97 3.06 2elzA16 CYS 18 HB3 0.12 0.09 -0.02 -0.04 2.97 3.12 2elzA16 GLY 19 H 0.08 -0.14 -0.08 -0.55 8.43 7.74 2elzA16 GLY 19 HA2 0.03 0.25 0.11 -0.51 4.01 3.89 2elzA16 GLY 19 HA3 0.02 0.28 0.79 -0.51 4.01 4.59 2elzA16 LYS 20 H 0.10 -0.08 -0.03 -0.55 8.42 7.85 2elzA16 LYS 20 HA -0.07 0.09 0.36 -0.75 4.32 3.96 2elzA16 LYS 20 HB2 0.10 -0.12 0.08 -0.04 1.87 1.89 2elzA16 LYS 20 HB3 -0.31 0.10 -0.05 -0.04 1.79 1.50 2elzA16 LYS 20 HG2 -0.04 0.04 0.01 -0.04 1.46 1.42 2elzA16 LYS 20 HG3 -0.06 0.05 0.04 -0.04 1.46 1.45 2elzA16 LYS 20 HD2 0.09 -0.08 -0.07 -0.04 1.69 1.59 2elzA16 LYS 20 HD3 0.21 -0.02 -0.01 -0.04 1.68 1.82 2elzA16 LYS 20 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2elzA16 LYS 20 HE3 0.07 0.04 -0.05 -0.04 2.99 3.01 2elzA16 GLY 21 H -0.21 0.12 0.23 -0.55 8.43 8.02 2elzA16 GLY 21 HA2 -0.00 0.16 1.08 -0.51 4.01 4.74 2elzA16 GLY 21 HA3 -0.08 0.08 0.41 -0.51 4.01 3.91 2elzA16 TYR 22 H 0.12 0.76 0.32 -0.55 8.29 8.94 2elzA16 TYR 22 HA -0.02 0.16 0.76 -0.75 4.56 4.71 2elzA16 TYR 22 HB2 -0.00 0.06 -0.05 -0.04 3.06 3.02 2elzA16 TYR 22 HB3 -0.04 -0.22 0.09 -0.04 2.98 2.77 2elzA16 TYR 22 HD2 -0.08 -0.04 -0.20 -0.04 7.15 6.79 2elzA16 TYR 22 HE2 -0.53 -0.01 -0.14 -0.04 6.85 6.13 2elzA16 ASN 23 H 0.15 0.15 0.16 -0.55 8.53 8.44 2elzA16 ASN 23 HA 0.10 0.22 0.92 -0.75 4.76 5.25 2elzA16 ASN 23 HB2 0.04 0.01 0.05 -0.04 2.88 2.94 2elzA16 ASN 23 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 2elzA16 ASN 23 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 2elzA16 ASN 23 HD22 0.04 0.03 0.05 -0.04 7.74 7.82 2elzA16 ARG 24 H 0.08 0.07 -0.10 -0.55 8.46 7.96 2elzA16 ARG 24 HA -0.07 0.28 0.76 -0.75 4.34 4.56 2elzA16 ARG 24 HB2 -0.03 -0.02 -0.04 -0.04 1.90 1.78 2elzA16 ARG 24 HB3 -0.09 -0.21 0.08 -0.04 1.80 1.53 2elzA16 ARG 24 HG2 -0.00 0.21 -0.20 -0.04 1.67 1.64 2elzA16 ARG 24 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.61 2elzA16 ARG 24 HD2 -0.05 -0.11 0.10 -0.04 3.22 3.11 2elzA16 ARG 24 HD3 -0.04 0.05 0.18 -0.04 3.22 3.37 2elzA16 ARG 25 H -0.20 0.16 0.17 -0.55 8.46 8.04 2elzA16 ARG 25 HA -0.57 0.23 0.82 -0.75 4.34 4.06 2elzA16 ARG 25 HB2 -0.52 0.11 0.03 -0.04 1.90 1.47 2elzA16 ARG 25 HB3 -0.20 -0.02 0.16 -0.04 1.80 1.70 2elzA16 ARG 25 HG2 -0.11 0.06 -0.04 -0.04 1.67 1.54 2elzA16 ARG 25 HG3 -0.16 -0.07 -0.29 -0.04 1.67 1.11 2elzA16 ARG 25 HD2 -0.35 -0.02 0.03 -0.04 3.22 2.84 2elzA16 ARG 25 HD3 -0.08 0.06 -0.01 -0.04 3.22 3.15 2elzA16 LEU 26 H -0.14 0.12 0.13 -0.55 8.37 7.94 2elzA16 LEU 26 HA -0.09 0.11 0.34 -0.75 4.35 3.96 2elzA16 LEU 26 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 2elzA16 LEU 26 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 2elzA16 LEU 26 HG -0.06 0.02 0.05 -0.04 1.64 1.61 2elzA16 LEU 26 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 2elzA16 LEU 26 HD23 -0.06 0.02 -0.30 -0.04 0.89 0.51 2elzA16 ASN 27 H -0.17 -0.06 -0.64 -0.55 8.53 7.12 2elzA16 ASN 27 HA -0.20 0.17 0.32 -0.75 4.76 4.30 2elzA16 ASN 27 HB2 -0.27 -0.10 -0.09 -0.04 2.88 2.38 2elzA16 ASN 27 HB3 -0.72 0.10 -0.13 -0.04 2.79 1.99 2elzA16 ASN 27 HD21 0.02 -0.12 -0.04 -0.04 7.03 6.86 2elzA16 ASN 27 HD22 0.01 0.08 -0.04 -0.04 7.74 7.74 2elzA16 LEU 28 H -0.31 0.13 -0.23 -0.55 8.37 7.42 2elzA16 LEU 28 HA -0.25 0.04 0.30 -0.75 4.35 3.68 2elzA16 LEU 28 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 2elzA16 LEU 28 HB3 -0.10 0.06 0.16 -0.04 1.64 1.72 2elzA16 LEU 28 HG 0.09 -0.03 -0.28 -0.04 1.64 1.37 2elzA16 LEU 28 HD13 0.23 0.01 -0.23 -0.04 0.93 0.90 2elzA16 LEU 28 HD23 0.21 0.01 -0.04 -0.04 0.89 1.03 2elzA16 ASP 29 H -0.11 0.60 -0.09 -0.55 8.40 8.26 2elzA16 ASP 29 HA -0.01 0.03 0.38 -0.75 4.63 4.27 2elzA16 ASP 29 HB2 -0.06 0.02 0.04 -0.04 2.71 2.67 2elzA16 ASP 29 HB3 -0.06 0.06 0.01 -0.04 2.70 2.66 2elzA16 MET 30 H -0.08 0.41 -0.37 -0.55 8.47 7.88 2elzA16 MET 30 HA -0.04 0.07 0.55 -0.75 4.52 4.34 2elzA16 MET 30 HB2 -0.07 0.22 0.18 -0.04 2.15 2.43 2elzA16 MET 30 HB3 -0.05 -0.05 0.17 -0.04 2.03 2.07 2elzA16 MET 30 HG2 -0.04 -0.05 0.04 -0.04 2.63 2.53 2elzA16 MET 30 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 2elzA16 MET 30 HE3 -0.04 -0.02 0.00 -0.04 2.10 2.01 2elzA16 HIS 31 H -0.01 0.30 -0.83 -0.55 8.41 7.33 2elzA16 HIS 31 HA -0.10 0.16 0.91 -0.75 4.63 4.85 2elzA16 HIS 31 HB2 -0.28 0.01 -0.06 -0.04 3.26 2.90 2elzA16 HIS 31 HB3 -0.21 0.02 0.23 -0.04 3.20 3.19 2elzA16 HIS 31 HD2 0.20 -0.04 -0.10 -0.04 6.97 6.98 2elzA16 HIS 31 HE1 0.15 0.02 -0.05 -0.04 7.75 7.83 2elzA16 GLN 32 H 0.04 0.75 0.23 -0.55 8.47 8.95 2elzA16 GLN 32 HA 0.07 -0.07 0.38 -0.75 4.36 3.99 2elzA16 GLN 32 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 2elzA16 GLN 32 HB3 0.06 -0.00 0.02 -0.04 2.02 2.06 2elzA16 GLN 32 HG2 0.17 -0.01 0.09 -0.04 2.40 2.61 2elzA16 GLN 32 HG3 0.09 0.04 0.04 -0.04 2.39 2.51 2elzA16 GLN 32 HE21 0.11 0.12 0.08 -0.04 6.97 7.25 2elzA16 GLN 32 HE22 0.06 -0.14 0.14 -0.04 7.69 7.71 2elzA16 ARG 33 H -0.09 0.16 -0.64 -0.55 8.46 7.33 2elzA16 ARG 33 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2elzA16 ARG 33 HB2 -0.06 0.06 -0.01 -0.04 1.90 1.85 2elzA16 ARG 33 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 2elzA16 ARG 33 HG2 -0.11 -0.05 -0.32 -0.04 1.67 1.15 2elzA16 ARG 33 HG3 -0.10 0.05 -0.19 -0.04 1.67 1.39 2elzA16 ARG 33 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 2elzA16 ARG 33 HD3 -0.05 0.23 0.06 -0.04 3.22 3.41 2elzA16 VAL 34 H -0.32 0.50 -0.21 -0.55 8.24 7.66 2elzA16 VAL 34 HA -0.19 0.00 0.28 -0.75 4.13 3.47 2elzA16 VAL 34 HB -0.30 -0.06 0.06 -0.04 2.12 1.78 2elzA16 VAL 34 HG13 -0.20 -0.05 0.12 -0.04 0.97 0.80 2elzA16 VAL 34 HG23 -1.37 -0.08 -0.12 -0.04 0.95 -0.66 2elzA16 HIS 35 H -0.39 0.26 -0.89 -0.55 8.41 6.85 2elzA16 HIS 35 HA -0.04 0.12 0.76 -0.75 4.63 4.72 2elzA16 HIS 35 HB2 -0.04 -0.02 0.12 -0.04 3.26 3.27 2elzA16 HIS 35 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.10 2elzA16 HIS 35 HD2 -0.09 0.04 0.17 -0.04 6.97 7.03 2elzA16 HIS 35 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.64 2elzA16 MET 36 H 0.05 0.19 0.15 -0.55 8.47 8.32 2elzA16 MET 36 HA 0.03 -0.12 0.36 -0.75 4.52 4.04 2elzA16 MET 36 HB2 -0.01 0.03 0.22 -0.04 2.15 2.35 2elzA16 MET 36 HB3 0.01 -0.03 0.05 -0.04 2.03 2.01 2elzA16 MET 36 HG2 0.03 -0.03 0.06 -0.04 2.63 2.65 2elzA16 MET 36 HG3 0.03 0.08 -0.05 -0.04 2.56 2.57 2elzA16 MET 36 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 2elzA16 GLY 37 H 0.02 -0.01 0.20 -0.55 8.43 8.09 2elzA16 GLY 37 HA2 0.00 -0.11 0.39 -0.51 4.01 3.78 2elzA16 GLY 37 HA3 -0.00 0.13 0.72 -0.51 4.01 4.34 2elzA16 GLU 38 H 0.01 0.13 0.09 -0.55 8.60 8.28 2elzA16 GLU 38 HA 0.00 0.20 0.89 -0.75 4.29 4.63 2elzA16 GLU 38 HB2 0.02 0.16 -0.09 -0.04 2.09 2.13 2elzA16 GLU 38 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2elzA16 GLU 38 HG2 0.01 -0.24 -0.06 -0.04 2.34 2.01 2elzA16 GLU 38 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2elzA16 LYS 39 H 0.00 0.19 0.10 -0.55 8.42 8.16 2elzA16 LYS 39 HA 0.00 0.05 0.33 -0.75 4.32 3.95 2elzA16 LYS 39 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 2elzA16 LYS 39 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 2elzA16 LYS 39 HG2 0.00 0.02 -0.09 -0.04 1.46 1.35 2elzA16 LYS 39 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 2elzA16 LYS 39 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 2elzA16 LYS 39 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 2elzA16 LYS 39 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2elzA16 LYS 39 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2elzA16 THR 40 H 0.01 0.02 -0.32 -0.55 8.28 7.43 2elzA16 THR 40 HA 0.00 0.09 0.56 -0.75 4.39 4.29 2elzA16 THR 40 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 2elzA16 THR 40 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2elzA16 SER 41 H 0.00 0.41 0.29 -0.55 8.46 8.62 2elzA16 SER 41 HA 0.00 0.11 0.95 -0.75 4.49 4.80 2elzA16 SER 41 HB2 0.00 0.24 -0.08 -0.04 3.95 4.07 2elzA16 SER 41 HB3 0.00 -0.04 0.00 -0.04 3.93 3.86 2elzA16 GLY 42 H 0.00 0.17 0.16 -0.55 8.43 8.21 2elzA16 GLY 42 HA2 0.00 0.22 1.00 -0.51 4.01 4.72 2elzA16 GLY 42 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2elzA16 PRO 43 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2elzA16 PRO 43 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 2elzA16 PRO 43 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2elzA16 PRO 43 HG2 0.00 0.01 0.09 -0.04 2.03 2.08 2elzA16 PRO 43 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2elzA16 PRO 43 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2elzA16 PRO 43 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 2elzA16 SER 44 H 0.00 0.16 0.15 -0.55 8.46 8.23 2elzA16 SER 44 HA 0.00 0.15 0.96 -0.75 4.49 4.85 2elzA16 SER 44 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 2elzA16 SER 44 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2elzA16 SER 45 H 0.00 0.15 0.10 -0.55 8.46 8.17 2elzA16 SER 45 HA 0.00 0.03 0.51 -0.75 4.49 4.28 2elzA16 SER 45 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2elzA16 SER 45 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 2elzA16 GLY 46 H 0.00 0.08 0.11 -0.55 8.43 8.07 2elzA16 GLY 46 HA2 0.00 0.03 0.16 -0.51 4.01 3.69 2elzA16 GLY 46 HA3 0.00 0.26 0.73 -0.51 4.01 4.49