============================================================================= 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 0.112 15.052 10.026 -99.200 -91.000 TYR 22 0.840 -4.026 10.052 3.785 -99.200 -91.000 HIS 31 0.900 -3.562 4.919 4.663 -99.200 -91.000 HIS 35 0.900 -1.193 0.201 5.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elzA20 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 2elzA20 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.57 2elzA20 SER 2 H -0.00 0.12 0.09 -0.55 8.46 8.12 2elzA20 SER 2 HA -0.00 0.16 0.96 -0.75 4.49 4.86 2elzA20 SER 2 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2elzA20 SER 2 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 2elzA20 SER 3 H -0.00 0.14 0.14 -0.55 8.46 8.19 2elzA20 SER 3 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2elzA20 SER 3 HB2 -0.00 0.00 0.08 -0.04 3.95 3.98 2elzA20 SER 3 HB3 -0.00 0.07 0.09 -0.04 3.93 4.05 2elzA20 GLY 4 H -0.00 0.10 0.16 -0.55 8.43 8.14 2elzA20 GLY 4 HA2 -0.00 0.22 0.86 -0.51 4.01 4.57 2elzA20 GLY 4 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 2elzA20 SER 5 H -0.01 0.24 0.16 -0.55 8.46 8.31 2elzA20 SER 5 HA -0.01 0.17 0.80 -0.75 4.49 4.70 2elzA20 SER 5 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.86 2elzA20 SER 5 HB3 -0.00 0.08 -0.19 -0.04 3.93 3.78 2elzA20 SER 6 H -0.01 0.17 0.08 -0.55 8.46 8.15 2elzA20 SER 6 HA -0.01 0.08 0.49 -0.75 4.49 4.28 2elzA20 SER 6 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2elzA20 SER 6 HB3 -0.01 0.00 0.22 -0.04 3.93 4.11 2elzA20 GLY 7 H -0.01 0.51 0.37 -0.55 8.43 8.75 2elzA20 GLY 7 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2elzA20 GLY 7 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 2elzA20 SER 8 H -0.01 0.17 0.13 -0.55 8.46 8.20 2elzA20 SER 8 HA -0.01 0.07 0.30 -0.75 4.49 4.10 2elzA20 SER 8 HB2 -0.01 -0.06 -0.24 -0.04 3.95 3.60 2elzA20 SER 8 HB3 -0.01 0.17 0.27 -0.04 3.93 4.32 2elzA20 VAL 9 H -0.02 -0.03 -0.17 -0.55 8.24 7.47 2elzA20 VAL 9 HA -0.03 -0.03 0.28 -0.75 4.13 3.59 2elzA20 VAL 9 HB -0.03 -0.00 0.08 -0.04 2.12 2.12 2elzA20 VAL 9 HG13 -0.01 0.04 -0.00 -0.04 0.97 0.96 2elzA20 VAL 9 HG23 -0.05 -0.05 -0.02 -0.04 0.95 0.79 2elzA20 GLU 10 H -0.02 0.06 0.16 -0.55 8.60 8.26 2elzA20 GLU 10 HA 0.00 0.25 0.84 -0.75 4.29 4.63 2elzA20 GLU 10 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 2elzA20 GLU 10 HB3 -0.00 0.13 0.08 -0.04 1.99 2.16 2elzA20 GLU 10 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 2elzA20 GLU 10 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.08 2elzA20 LYS 11 H -0.01 -0.03 -0.25 -0.55 8.42 7.58 2elzA20 LYS 11 HA 0.02 0.12 0.47 -0.75 4.32 4.18 2elzA20 LYS 11 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.78 2elzA20 LYS 11 HB3 0.06 0.13 0.03 -0.04 1.79 1.96 2elzA20 LYS 11 HG2 -0.05 -0.09 -0.45 -0.04 1.46 0.82 2elzA20 LYS 11 HG3 -0.01 0.07 -0.23 -0.04 1.46 1.25 2elzA20 LYS 11 HD2 -0.06 -0.07 -0.05 -0.04 1.69 1.47 2elzA20 LYS 11 HD3 -0.07 0.04 -0.14 -0.04 1.68 1.47 2elzA20 LYS 11 HE2 -0.01 0.04 -0.46 -0.04 2.99 2.52 2elzA20 LYS 11 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.78 2elzA20 PRO 12 HA 0.10 0.11 0.42 -0.51 4.44 4.56 2elzA20 PRO 12 HB2 0.31 0.00 -0.00 -0.04 2.28 2.55 2elzA20 PRO 12 HB3 0.11 0.03 0.13 -0.04 2.02 2.25 2elzA20 PRO 12 HG2 0.09 0.03 0.18 -0.04 2.03 2.29 2elzA20 PRO 12 HG3 0.04 0.02 0.16 -0.04 2.03 2.21 2elzA20 PRO 12 HD2 0.05 0.16 0.32 -0.04 3.68 4.17 2elzA20 PRO 12 HD3 0.04 0.18 0.27 -0.04 3.65 4.10 2elzA20 TYR 13 H 0.29 0.37 -0.07 -0.55 8.29 8.33 2elzA20 TYR 13 HA 0.05 0.17 0.80 -0.75 4.56 4.82 2elzA20 TYR 13 HB2 0.11 0.01 -0.08 -0.04 3.06 3.05 2elzA20 TYR 13 HB3 0.10 -0.04 -0.04 -0.04 2.98 2.95 2elzA20 TYR 13 HD2 0.03 -0.10 -0.30 -0.04 7.15 6.74 2elzA20 TYR 13 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.67 2elzA20 LYS 14 H 0.06 0.26 0.02 -0.55 8.42 8.21 2elzA20 LYS 14 HA 0.10 0.29 0.85 -0.75 4.32 4.80 2elzA20 LYS 14 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 2elzA20 LYS 14 HB3 0.04 0.08 -0.01 -0.04 1.79 1.86 2elzA20 LYS 14 HG2 0.03 -0.07 -0.12 -0.04 1.46 1.26 2elzA20 LYS 14 HG3 0.04 0.16 -0.16 -0.04 1.46 1.46 2elzA20 LYS 14 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 2elzA20 LYS 14 HD3 0.01 0.02 -0.07 -0.04 1.68 1.61 2elzA20 LYS 14 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2elzA20 LYS 14 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2elzA20 CYS 15 H 0.10 0.46 0.07 -0.55 8.50 8.58 2elzA20 CYS 15 HA 0.12 0.18 0.72 -0.75 4.58 4.86 2elzA20 CYS 15 HB2 0.36 0.13 0.01 -0.04 2.97 3.43 2elzA20 CYS 15 HB3 0.21 -0.34 0.17 -0.04 2.97 2.97 2elzA20 GLU 16 H 0.03 0.05 0.16 -0.55 8.60 8.29 2elzA20 GLU 16 HA -0.00 0.29 0.77 -0.75 4.29 4.59 2elzA20 GLU 16 HB2 -0.01 0.06 -0.02 -0.04 2.09 2.08 2elzA20 GLU 16 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.95 2elzA20 GLU 16 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.24 2elzA20 GLU 16 HG3 -0.04 0.01 -0.25 -0.04 2.34 2.02 2elzA20 ASP 17 H -0.12 -0.08 0.11 -0.55 8.40 7.76 2elzA20 ASP 17 HA -0.20 0.15 0.40 -0.75 4.63 4.22 2elzA20 ASP 17 HB2 -1.11 -0.16 0.18 -0.04 2.71 1.57 2elzA20 ASP 17 HB3 -1.29 0.10 0.00 -0.04 2.70 1.48 2elzA20 CYS 18 H -0.07 -0.15 -0.07 -0.55 8.50 7.66 2elzA20 CYS 18 HA 0.02 0.30 0.84 -0.75 4.58 4.98 2elzA20 CYS 18 HB2 0.13 0.06 -0.06 -0.04 2.97 3.06 2elzA20 CYS 18 HB3 0.24 0.07 -0.03 -0.04 2.97 3.21 2elzA20 GLY 19 H 0.12 -0.24 -0.03 -0.55 8.43 7.73 2elzA20 GLY 19 HA2 0.05 0.36 0.23 -0.51 4.01 4.14 2elzA20 GLY 19 HA3 0.03 0.27 0.88 -0.51 4.01 4.68 2elzA20 LYS 20 H 0.14 -0.20 0.11 -0.55 8.42 7.91 2elzA20 LYS 20 HA -0.07 0.12 0.40 -0.75 4.32 4.02 2elzA20 LYS 20 HB2 0.00 -0.10 0.08 -0.04 1.87 1.81 2elzA20 LYS 20 HB3 -0.34 0.11 0.02 -0.04 1.79 1.54 2elzA20 LYS 20 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 2elzA20 LYS 20 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 2elzA20 LYS 20 HD2 -0.18 0.02 0.02 -0.04 1.69 1.52 2elzA20 LYS 20 HD3 -0.22 -0.05 0.10 -0.04 1.68 1.47 2elzA20 LYS 20 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2elzA20 LYS 20 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2elzA20 GLY 21 H -0.31 0.13 0.19 -0.55 8.43 7.90 2elzA20 GLY 21 HA2 -0.03 0.32 0.95 -0.51 4.01 4.74 2elzA20 GLY 21 HA3 -0.13 -0.05 0.29 -0.51 4.01 3.61 2elzA20 TYR 22 H 0.10 0.42 0.17 -0.55 8.29 8.43 2elzA20 TYR 22 HA -0.02 0.09 0.67 -0.75 4.56 4.55 2elzA20 TYR 22 HB2 0.07 0.18 -0.04 -0.04 3.06 3.23 2elzA20 TYR 22 HB3 -0.01 -0.21 0.09 -0.04 2.98 2.80 2elzA20 TYR 22 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.90 2elzA20 TYR 22 HE2 -0.35 -0.05 -0.09 -0.04 6.85 6.33 2elzA20 ASN 23 H 0.10 0.05 0.21 -0.55 8.53 8.34 2elzA20 ASN 23 HA -0.06 0.21 0.97 -0.75 4.76 5.13 2elzA20 ASN 23 HB2 -0.06 0.03 0.05 -0.04 2.88 2.86 2elzA20 ASN 23 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 2elzA20 ASN 23 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 2elzA20 ASN 23 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2elzA20 ARG 24 H -0.04 -0.08 0.14 -0.55 8.46 7.92 2elzA20 ARG 24 HA -0.28 0.31 0.90 -0.75 4.34 4.51 2elzA20 ARG 24 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 2elzA20 ARG 24 HB3 -0.08 -0.17 0.09 -0.04 1.80 1.60 2elzA20 ARG 24 HG2 -0.08 0.07 -0.13 -0.04 1.67 1.49 2elzA20 ARG 24 HG3 -0.04 0.04 0.02 -0.04 1.67 1.64 2elzA20 ARG 24 HD2 -0.10 -0.07 0.15 -0.04 3.22 3.16 2elzA20 ARG 24 HD3 -0.06 0.10 0.04 -0.04 3.22 3.26 2elzA20 ARG 25 H -0.10 0.14 0.15 -0.55 8.46 8.10 2elzA20 ARG 25 HA 0.24 0.25 0.69 -0.75 4.34 4.76 2elzA20 ARG 25 HB2 0.13 0.09 0.10 -0.04 1.90 2.17 2elzA20 ARG 25 HB3 0.05 -0.07 0.17 -0.04 1.80 1.91 2elzA20 ARG 25 HG2 0.31 0.06 0.02 -0.04 1.67 2.02 2elzA20 ARG 25 HG3 0.14 0.07 0.00 -0.04 1.67 1.85 2elzA20 ARG 25 HD2 0.08 -0.22 -0.29 -0.04 3.22 2.75 2elzA20 ARG 25 HD3 0.06 0.08 -0.05 -0.04 3.22 3.27 2elzA20 LEU 26 H -0.01 0.14 0.12 -0.55 8.37 8.08 2elzA20 LEU 26 HA -0.01 0.10 0.34 -0.75 4.35 4.03 2elzA20 LEU 26 HB2 -0.02 0.04 0.16 -0.04 1.64 1.79 2elzA20 LEU 26 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.58 2elzA20 LEU 26 HG -0.01 0.03 0.02 -0.04 1.64 1.64 2elzA20 LEU 26 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2elzA20 LEU 26 HD23 -0.03 -0.00 -0.24 -0.04 0.89 0.58 2elzA20 ASN 27 H -0.07 0.05 -0.25 -0.55 8.53 7.72 2elzA20 ASN 27 HA -0.13 0.07 0.30 -0.75 4.76 4.24 2elzA20 ASN 27 HB2 -0.20 -0.06 -0.07 -0.04 2.88 2.51 2elzA20 ASN 27 HB3 -0.41 0.09 -0.02 -0.04 2.79 2.40 2elzA20 ASN 27 HD21 0.10 0.05 0.02 -0.04 7.03 7.16 2elzA20 ASN 27 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2elzA20 LEU 28 H -0.16 0.19 -0.57 -0.55 8.37 7.28 2elzA20 LEU 28 HA -0.29 0.02 0.42 -0.75 4.35 3.75 2elzA20 LEU 28 HB2 0.09 0.04 0.03 -0.04 1.64 1.76 2elzA20 LEU 28 HB3 0.12 0.07 0.23 -0.04 1.64 2.01 2elzA20 LEU 28 HG 0.09 -0.04 -0.29 -0.04 1.64 1.36 2elzA20 LEU 28 HD13 0.22 -0.00 -0.23 -0.04 0.93 0.87 2elzA20 LEU 28 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 2elzA20 ASP 29 H 0.02 0.52 0.06 -0.55 8.40 8.45 2elzA20 ASP 29 HA 0.02 0.01 0.32 -0.75 4.63 4.23 2elzA20 ASP 29 HB2 0.02 -0.05 0.01 -0.04 2.71 2.66 2elzA20 ASP 29 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2elzA20 MET 30 H -0.03 0.70 -0.26 -0.55 8.47 8.33 2elzA20 MET 30 HA -0.02 0.03 0.43 -0.75 4.52 4.22 2elzA20 MET 30 HB2 -0.04 0.08 0.02 -0.04 2.15 2.16 2elzA20 MET 30 HB3 -0.02 -0.00 -0.07 -0.04 2.03 1.90 2elzA20 MET 30 HG2 -0.02 -0.04 -0.03 -0.04 2.63 2.50 2elzA20 MET 30 HG3 -0.02 -0.03 -0.06 -0.04 2.56 2.41 2elzA20 MET 30 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2elzA20 HIS 31 H -0.01 0.51 -0.07 -0.55 8.41 8.30 2elzA20 HIS 31 HA -0.06 -0.02 0.39 -0.75 4.63 4.18 2elzA20 HIS 31 HB2 -0.13 -0.03 0.16 -0.04 3.26 3.22 2elzA20 HIS 31 HB3 -0.21 0.12 0.34 -0.04 3.20 3.41 2elzA20 HIS 31 HD2 0.17 0.00 -0.08 -0.04 6.97 7.02 2elzA20 HIS 31 HE1 0.10 0.02 -0.04 -0.04 7.75 7.79 2elzA20 GLN 32 H 0.02 0.79 -0.15 -0.55 8.47 8.58 2elzA20 GLN 32 HA -0.04 -0.12 0.35 -0.75 4.36 3.80 2elzA20 GLN 32 HB2 0.00 0.28 0.11 -0.04 2.15 2.51 2elzA20 GLN 32 HB3 0.02 -0.06 0.01 -0.04 2.02 1.96 2elzA20 GLN 32 HG2 0.11 -0.15 0.04 -0.04 2.40 2.35 2elzA20 GLN 32 HG3 0.07 0.15 -0.16 -0.04 2.39 2.40 2elzA20 GLN 32 HE21 0.07 -0.06 0.00 -0.04 6.97 6.94 2elzA20 GLN 32 HE22 0.02 0.04 -0.00 -0.04 7.69 7.70 2elzA20 ARG 33 H -0.05 0.40 -0.28 -0.55 8.46 7.98 2elzA20 ARG 33 HA -0.03 -0.06 0.38 -0.75 4.34 3.88 2elzA20 ARG 33 HB2 -0.05 0.24 0.14 -0.04 1.90 2.19 2elzA20 ARG 33 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.68 2elzA20 ARG 33 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.62 2elzA20 ARG 33 HG3 -0.02 0.15 0.17 -0.04 1.67 1.93 2elzA20 ARG 33 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.14 2elzA20 ARG 33 HD3 -0.02 0.02 0.06 -0.04 3.22 3.24 2elzA20 VAL 34 H -0.19 0.52 -0.27 -0.55 8.24 7.75 2elzA20 VAL 34 HA -0.13 -0.05 0.30 -0.75 4.13 3.50 2elzA20 VAL 34 HB -0.68 0.03 0.09 -0.04 2.12 1.51 2elzA20 VAL 34 HG13 -0.20 -0.03 -0.08 -0.04 0.97 0.63 2elzA20 VAL 34 HG23 -0.07 -0.05 0.13 -0.04 0.95 0.92 2elzA20 HIS 35 H -0.27 0.49 -0.40 -0.55 8.41 7.69 2elzA20 HIS 35 HA -0.04 0.06 0.59 -0.75 4.63 4.49 2elzA20 HIS 35 HB2 -0.06 -0.02 0.16 -0.04 3.26 3.31 2elzA20 HIS 35 HB3 -0.03 -0.01 0.03 -0.04 3.20 3.15 2elzA20 HIS 35 HD2 -0.20 0.12 0.17 -0.04 6.97 7.01 2elzA20 HIS 35 HE1 0.07 -0.01 -0.07 -0.04 7.75 7.70 2elzA20 MET 36 H 0.06 0.13 0.11 -0.55 8.47 8.22 2elzA20 MET 36 HA 0.02 -0.05 0.38 -0.75 4.52 4.13 2elzA20 MET 36 HB2 -0.00 0.02 0.18 -0.04 2.15 2.30 2elzA20 MET 36 HB3 0.00 -0.03 0.03 -0.04 2.03 2.00 2elzA20 MET 36 HG2 0.03 -0.03 0.07 -0.04 2.63 2.66 2elzA20 MET 36 HG3 0.00 -0.05 0.00 -0.04 2.56 2.48 2elzA20 MET 36 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2elzA20 GLY 37 H -0.02 0.50 -0.45 -0.55 8.43 7.92 2elzA20 GLY 37 HA2 -0.01 -0.06 0.28 -0.51 4.01 3.71 2elzA20 GLY 37 HA3 -0.02 -0.02 0.23 -0.51 4.01 3.70 2elzA20 GLU 38 H -0.01 0.12 0.12 -0.55 8.60 8.28 2elzA20 GLU 38 HA 0.00 0.16 0.96 -0.75 4.29 4.66 2elzA20 GLU 38 HB2 0.00 0.03 -0.06 -0.04 2.09 2.02 2elzA20 GLU 38 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 2elzA20 GLU 38 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 2elzA20 GLU 38 HG3 0.00 0.07 -0.36 -0.04 2.34 2.01 2elzA20 LYS 39 H 0.01 0.10 0.14 -0.55 8.42 8.11 2elzA20 LYS 39 HA -0.00 0.18 0.82 -0.75 4.32 4.56 2elzA20 LYS 39 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 2elzA20 LYS 39 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 2elzA20 LYS 39 HG2 -0.01 0.07 -0.14 -0.04 1.46 1.33 2elzA20 LYS 39 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 2elzA20 LYS 39 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 2elzA20 LYS 39 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2elzA20 LYS 39 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2elzA20 LYS 39 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2elzA20 THR 40 H 0.01 -0.04 0.09 -0.55 8.28 7.79 2elzA20 THR 40 HA 0.00 0.07 0.41 -0.75 4.39 4.12 2elzA20 THR 40 HB 0.00 -0.09 0.12 -0.04 4.32 4.31 2elzA20 THR 40 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 2elzA20 SER 41 H 0.00 0.05 0.14 -0.55 8.46 8.10 2elzA20 SER 41 HA 0.00 0.19 0.55 -0.75 4.49 4.49 2elzA20 SER 41 HB2 0.00 -0.08 0.21 -0.04 3.95 4.05 2elzA20 SER 41 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2elzA20 GLY 42 H 0.00 0.05 0.12 -0.55 8.43 8.05 2elzA20 GLY 42 HA2 0.00 0.32 0.92 -0.51 4.01 4.74 2elzA20 GLY 42 HA3 0.00 -0.03 0.25 -0.51 4.01 3.73 2elzA20 PRO 43 HA 0.00 0.08 0.39 -0.51 4.44 4.40 2elzA20 PRO 43 HB2 0.00 0.05 0.12 -0.04 2.28 2.41 2elzA20 PRO 43 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2elzA20 PRO 43 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2elzA20 PRO 43 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2elzA20 PRO 43 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2elzA20 PRO 43 HD3 0.00 0.25 0.15 -0.04 3.65 4.01 2elzA20 SER 44 H 0.00 0.34 0.31 -0.55 8.46 8.57 2elzA20 SER 44 HA 0.00 0.02 0.33 -0.75 4.49 4.08 2elzA20 SER 44 HB2 0.00 0.03 0.18 -0.04 3.95 4.12 2elzA20 SER 44 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 2elzA20 SER 45 H 0.00 -0.09 -0.76 -0.55 8.46 7.07 2elzA20 SER 45 HA 0.00 0.11 0.27 -0.75 4.49 4.11 2elzA20 SER 45 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 2elzA20 SER 45 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.76 2elzA20 GLY 46 H 0.00 0.09 0.06 -0.55 8.43 8.04 2elzA20 GLY 46 HA2 0.00 0.10 0.17 -0.51 4.01 3.77 2elzA20 GLY 46 HA3 0.00 0.00 0.20 -0.51 4.01 3.70