============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 6.889 12.241 -5.854 -99.200 -91.000 PHE 22 1.000 6.936 7.303 0.347 -99.200 -91.000 HIS 31 0.900 7.548 2.502 2.140 -99.200 -91.000 HIS 32 0.900 8.158 2.381 -4.849 -99.200 -91.000 HIS 35 0.900 5.681 -2.407 0.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elyA13 GLY 1 HA2 -0.00 -0.05 0.12 -0.51 4.01 3.58 2elyA13 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.67 2elyA13 SER 2 H -0.00 0.27 0.09 -0.55 8.46 8.27 2elyA13 SER 2 HA -0.00 0.07 0.58 -0.75 4.49 4.38 2elyA13 SER 2 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.90 2elyA13 SER 2 HB3 -0.00 0.12 -0.17 -0.04 3.93 3.84 2elyA13 SER 3 H -0.00 0.34 0.16 -0.55 8.46 8.41 2elyA13 SER 3 HA -0.00 0.07 0.52 -0.75 4.49 4.33 2elyA13 SER 3 HB2 -0.00 -0.12 0.12 -0.04 3.95 3.91 2elyA13 SER 3 HB3 -0.00 0.11 -0.22 -0.04 3.93 3.77 2elyA13 GLY 4 H -0.00 0.09 0.13 -0.55 8.43 8.10 2elyA13 GLY 4 HA2 -0.00 0.04 0.37 -0.51 4.01 3.90 2elyA13 GLY 4 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 2elyA13 SER 5 H -0.00 -0.02 -0.03 -0.55 8.46 7.86 2elyA13 SER 5 HA -0.00 0.14 0.59 -0.75 4.49 4.46 2elyA13 SER 5 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2elyA13 SER 5 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2elyA13 SER 6 H -0.00 0.13 0.09 -0.55 8.46 8.12 2elyA13 SER 6 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2elyA13 SER 6 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.06 2elyA13 SER 6 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 2elyA13 GLY 7 H -0.00 0.17 -0.06 -0.55 8.43 7.99 2elyA13 GLY 7 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2elyA13 GLY 7 HA3 -0.01 0.20 0.62 -0.51 4.01 4.31 2elyA13 THR 8 H -0.01 0.24 0.07 -0.55 8.28 8.04 2elyA13 THR 8 HA -0.01 0.09 0.84 -0.75 4.39 4.56 2elyA13 THR 8 HB -0.01 -0.00 -0.02 -0.04 4.32 4.24 2elyA13 THR 8 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 2elyA13 GLY 9 H -0.01 -0.02 0.11 -0.55 8.43 7.96 2elyA13 GLY 9 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 2elyA13 GLY 9 HA3 -0.01 0.29 0.84 -0.51 4.01 4.62 2elyA13 GLU 10 H -0.01 -0.06 0.14 -0.55 8.60 8.13 2elyA13 GLU 10 HA -0.01 0.13 0.35 -0.75 4.29 4.01 2elyA13 GLU 10 HB2 -0.01 0.04 0.03 -0.04 2.09 2.12 2elyA13 GLU 10 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.03 2elyA13 GLU 10 HG2 -0.00 -0.17 0.10 -0.04 2.34 2.23 2elyA13 GLU 10 HG3 -0.00 0.06 -0.17 -0.04 2.34 2.19 2elyA13 LYS 11 H -0.00 -0.11 -0.19 -0.55 8.42 7.56 2elyA13 LYS 11 HA 0.03 -0.02 0.36 -0.75 4.32 3.93 2elyA13 LYS 11 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.72 2elyA13 LYS 11 HB3 0.08 0.16 0.03 -0.04 1.79 2.03 2elyA13 LYS 11 HG2 0.03 -0.11 -0.43 -0.04 1.46 0.92 2elyA13 LYS 11 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 2elyA13 LYS 11 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2elyA13 LYS 11 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 2elyA13 LYS 11 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2elyA13 LYS 11 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 2elyA13 PRO 12 HA -0.09 0.16 0.48 -0.51 4.44 4.48 2elyA13 PRO 12 HB2 -0.46 -0.03 -0.03 -0.04 2.28 1.71 2elyA13 PRO 12 HB3 -0.17 0.04 0.12 -0.04 2.02 1.97 2elyA13 PRO 12 HG2 -0.38 -0.09 0.07 -0.04 2.03 1.59 2elyA13 PRO 12 HG3 -0.16 0.02 0.09 -0.04 2.03 1.94 2elyA13 PRO 12 HD2 0.05 0.11 0.30 -0.04 3.68 4.09 2elyA13 PRO 12 HD3 -0.03 0.13 0.16 -0.04 3.65 3.86 2elyA13 PHE 13 H 0.02 0.12 -0.11 -0.55 8.34 7.82 2elyA13 PHE 13 HA 0.05 0.09 0.46 -0.75 4.62 4.46 2elyA13 PHE 13 HB2 0.14 -0.09 -0.26 -0.04 3.15 2.91 2elyA13 PHE 13 HB3 0.02 -0.02 -0.18 -0.04 3.06 2.84 2elyA13 PHE 13 HD2 0.02 0.02 -0.34 -0.04 7.28 6.94 2elyA13 PHE 13 HE2 0.01 0.10 -0.11 -0.04 7.38 7.34 2elyA13 PHE 13 HZ 0.00 0.01 -0.05 -0.04 7.32 7.25 2elyA13 LYS 14 H 0.22 0.19 0.12 -0.55 8.42 8.39 2elyA13 LYS 14 HA 0.34 0.12 0.44 -0.75 4.32 4.46 2elyA13 LYS 14 HB2 0.10 -0.09 -0.06 -0.04 1.87 1.78 2elyA13 LYS 14 HB3 0.11 0.05 -0.09 -0.04 1.79 1.82 2elyA13 LYS 14 HG2 0.08 0.18 0.03 -0.04 1.46 1.70 2elyA13 LYS 14 HG3 0.09 -0.09 -0.99 -0.04 1.46 0.43 2elyA13 LYS 14 HD2 0.02 0.10 -0.07 -0.04 1.69 1.71 2elyA13 LYS 14 HD3 0.04 -0.14 -0.06 -0.04 1.68 1.48 2elyA13 LYS 14 HE2 0.02 0.09 0.03 -0.04 2.99 3.08 2elyA13 LYS 14 HE3 0.01 -0.08 0.01 -0.04 2.99 2.90 2elyA13 CYS 15 H 0.34 0.14 -0.04 -0.55 8.50 8.38 2elyA13 CYS 15 HA 0.25 0.13 0.45 -0.75 4.58 4.66 2elyA13 CYS 15 HB2 0.41 0.15 0.11 -0.04 2.97 3.60 2elyA13 CYS 15 HB3 0.23 -0.39 0.28 -0.04 2.97 3.05 2elyA13 VAL 16 H 0.37 0.18 0.20 -0.55 8.24 8.45 2elyA13 VAL 16 HA 0.05 0.21 0.47 -0.75 4.13 4.11 2elyA13 VAL 16 HB 0.05 0.03 0.13 -0.04 2.12 2.29 2elyA13 VAL 16 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 2elyA13 VAL 16 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 2elyA13 GLU 17 H -0.00 -0.26 -0.71 -0.55 8.60 7.08 2elyA13 GLU 17 HA -0.12 0.29 0.90 -0.75 4.29 4.61 2elyA13 GLU 17 HB2 -1.10 -0.10 0.02 -0.04 2.09 0.88 2elyA13 GLU 17 HB3 -0.60 0.09 -0.00 -0.04 1.99 1.43 2elyA13 GLU 17 HG2 -0.17 -0.16 -0.24 -0.04 2.34 1.73 2elyA13 GLU 17 HG3 -0.24 0.01 -0.04 -0.04 2.34 2.03 2elyA13 CYS 18 H -0.01 -0.28 0.04 -0.55 8.50 7.69 2elyA13 CYS 18 HA 0.05 0.30 0.91 -0.75 4.58 5.08 2elyA13 CYS 18 HB2 0.13 0.07 0.03 -0.04 2.97 3.15 2elyA13 CYS 18 HB3 0.23 0.07 -0.06 -0.04 2.97 3.17 2elyA13 GLY 19 H 0.09 -0.21 0.20 -0.55 8.43 7.96 2elyA13 GLY 19 HA2 0.08 0.19 0.31 -0.51 4.01 4.08 2elyA13 GLY 19 HA3 0.04 0.19 0.72 -0.51 4.01 4.45 2elyA13 LYS 20 H 0.11 -0.18 0.09 -0.55 8.42 7.88 2elyA13 LYS 20 HA -0.08 0.15 0.29 -0.75 4.32 3.92 2elyA13 LYS 20 HB2 -0.08 -0.07 0.14 -0.04 1.87 1.81 2elyA13 LYS 20 HB3 -0.41 -0.01 -0.03 -0.04 1.79 1.30 2elyA13 LYS 20 HG2 -0.40 -0.06 0.14 -0.04 1.46 1.10 2elyA13 LYS 20 HG3 -0.18 0.06 0.05 -0.04 1.46 1.35 2elyA13 LYS 20 HD2 -0.99 -0.04 0.01 -0.04 1.69 0.62 2elyA13 LYS 20 HD3 -0.89 0.03 -0.01 -0.04 1.68 0.77 2elyA13 LYS 20 HE2 -0.11 0.02 0.01 -0.04 2.99 2.88 2elyA13 LYS 20 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 2elyA13 GLY 21 H -0.43 0.12 0.13 -0.55 8.43 7.70 2elyA13 GLY 21 HA2 0.01 0.49 1.02 -0.51 4.01 5.02 2elyA13 GLY 21 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.69 2elyA13 PHE 22 H 0.30 0.85 0.10 -0.55 8.34 9.04 2elyA13 PHE 22 HA 0.00 0.21 0.88 -0.75 4.62 4.96 2elyA13 PHE 22 HB2 0.06 0.01 -0.17 -0.04 3.15 3.02 2elyA13 PHE 22 HB3 -0.05 -0.21 0.04 -0.04 3.06 2.80 2elyA13 PHE 22 HD2 -0.04 0.05 -0.43 -0.04 7.28 6.82 2elyA13 PHE 22 HE2 -0.11 -0.08 -0.09 -0.04 7.38 7.06 2elyA13 PHE 22 HZ -0.78 0.00 -0.04 -0.04 7.32 6.45 2elyA13 SER 23 H 0.21 0.00 0.18 -0.55 8.46 8.31 2elyA13 SER 23 HA 0.25 0.24 0.95 -0.75 4.49 5.18 2elyA13 SER 23 HB2 0.08 0.03 -0.05 -0.04 3.95 3.97 2elyA13 SER 23 HB3 0.08 -0.02 0.01 -0.04 3.93 3.96 2elyA13 ARG 24 H 0.04 -0.05 0.18 -0.55 8.46 8.08 2elyA13 ARG 24 HA -0.10 0.31 0.90 -0.75 4.34 4.69 2elyA13 ARG 24 HB2 -0.02 0.18 -0.03 -0.04 1.90 2.00 2elyA13 ARG 24 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.71 2elyA13 ARG 24 HG2 -0.19 -0.32 -0.16 -0.04 1.67 0.95 2elyA13 ARG 24 HG3 -0.10 0.10 0.13 -0.04 1.67 1.75 2elyA13 ARG 24 HD2 -0.05 0.06 0.03 -0.04 3.22 3.21 2elyA13 ARG 24 HD3 -0.03 0.13 0.01 -0.04 3.22 3.28 2elyA13 ARG 25 H -0.46 0.25 0.14 -0.55 8.46 7.84 2elyA13 ARG 25 HA -1.07 0.14 0.38 -0.75 4.34 3.04 2elyA13 ARG 25 HB2 -0.20 -0.02 0.20 -0.04 1.90 1.84 2elyA13 ARG 25 HB3 -0.19 0.07 0.00 -0.04 1.80 1.64 2elyA13 ARG 25 HG2 -0.01 0.06 0.02 -0.04 1.67 1.69 2elyA13 ARG 25 HG3 -0.25 -0.00 0.03 -0.04 1.67 1.41 2elyA13 ARG 25 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 2elyA13 ARG 25 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 2elyA13 SER 26 H -0.20 0.17 0.01 -0.55 8.46 7.90 2elyA13 SER 26 HA -0.14 0.11 0.37 -0.75 4.49 4.08 2elyA13 SER 26 HB2 -0.09 0.04 0.12 -0.04 3.95 3.98 2elyA13 SER 26 HB3 -0.08 0.03 -0.01 -0.04 3.93 3.82 2elyA13 ALA 27 H -0.18 0.02 -0.50 -0.55 8.40 7.19 2elyA13 ALA 27 HA -0.03 0.10 0.34 -0.75 4.34 4.00 2elyA13 ALA 27 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 2elyA13 LEU 28 H -0.50 0.46 -0.36 -0.55 8.37 7.42 2elyA13 LEU 28 HA -2.21 0.09 0.59 -0.75 4.35 2.07 2elyA13 LEU 28 HB2 -1.05 -0.06 -0.14 -0.04 1.64 0.35 2elyA13 LEU 28 HB3 -0.61 0.15 0.10 -0.04 1.64 1.24 2elyA13 LEU 28 HG -0.70 0.03 -0.40 -0.04 1.64 0.53 2elyA13 LEU 28 HD13 -0.75 0.02 -0.36 -0.04 0.93 -0.20 2elyA13 LEU 28 HD23 0.05 0.03 -0.11 -0.04 0.89 0.82 2elyA13 ASN 29 H -0.35 0.43 0.00 -0.55 8.53 8.07 2elyA13 ASN 29 HA -0.09 0.07 0.49 -0.75 4.76 4.48 2elyA13 ASN 29 HB2 -0.12 -0.03 0.14 -0.04 2.88 2.83 2elyA13 ASN 29 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 2elyA13 ASN 29 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 2elyA13 ASN 29 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 2elyA13 VAL 30 H -0.15 0.63 -0.11 -0.55 8.24 8.07 2elyA13 VAL 30 HA -0.02 0.09 0.48 -0.75 4.13 3.93 2elyA13 VAL 30 HB -0.02 -0.02 0.06 -0.04 2.12 2.09 2elyA13 VAL 30 HG13 -0.01 -0.06 -0.01 -0.04 0.97 0.85 2elyA13 VAL 30 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 2elyA13 HIS 31 H -0.04 0.23 -0.33 -0.55 8.41 7.73 2elyA13 HIS 31 HA 0.07 0.12 0.44 -0.75 4.63 4.50 2elyA13 HIS 31 HB2 0.29 0.05 0.10 -0.04 3.26 3.66 2elyA13 HIS 31 HB3 -0.08 0.06 0.09 -0.04 3.20 3.23 2elyA13 HIS 31 HD2 0.28 -0.05 -0.19 -0.04 6.97 6.96 2elyA13 HIS 31 HE1 0.13 0.06 0.00 -0.04 7.75 7.89 2elyA13 HIS 32 H -0.02 0.21 -0.69 -0.55 8.41 7.37 2elyA13 HIS 32 HA 0.10 0.01 0.46 -0.75 4.63 4.44 2elyA13 HIS 32 HB2 -0.03 0.27 0.18 -0.04 3.26 3.65 2elyA13 HIS 32 HB3 0.00 -0.02 -0.00 -0.04 3.20 3.13 2elyA13 HIS 32 HD2 0.09 -0.07 0.03 -0.04 6.97 6.97 2elyA13 HIS 32 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65 2elyA13 LYS 33 H 0.06 0.35 -0.25 -0.55 8.42 8.03 2elyA13 LYS 33 HA 0.03 0.02 0.38 -0.75 4.32 3.99 2elyA13 LYS 33 HB2 0.00 0.21 0.10 -0.04 1.87 2.14 2elyA13 LYS 33 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 2elyA13 LYS 33 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 2elyA13 LYS 33 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2elyA13 LYS 33 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 2elyA13 LYS 33 HD3 0.03 0.11 0.21 -0.04 1.68 1.99 2elyA13 LYS 33 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2elyA13 LYS 33 HE3 0.00 0.05 0.08 -0.04 2.99 3.08 2elyA13 LEU 34 H -0.07 0.20 -1.01 -0.55 8.37 6.94 2elyA13 LEU 34 HA -0.11 0.15 0.48 -0.75 4.35 4.11 2elyA13 LEU 34 HB2 -0.48 0.22 0.06 -0.04 1.64 1.40 2elyA13 LEU 34 HB3 -0.27 -0.02 0.10 -0.04 1.64 1.40 2elyA13 LEU 34 HG -0.10 0.00 -0.02 -0.04 1.64 1.49 2elyA13 LEU 34 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.83 2elyA13 LEU 34 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.75 2elyA13 HIS 35 H 0.04 0.45 -0.30 -0.55 8.41 8.05 2elyA13 HIS 35 HA -0.02 0.21 0.85 -0.75 4.63 4.91 2elyA13 HIS 35 HB2 0.01 0.09 0.14 -0.04 3.26 3.47 2elyA13 HIS 35 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.13 2elyA13 HIS 35 HD2 -0.07 0.10 -0.02 -0.04 6.97 6.93 2elyA13 HIS 35 HE1 0.08 0.05 -0.11 -0.04 7.75 7.72 2elyA13 THR 36 H 0.07 0.30 0.08 -0.55 8.28 8.18 2elyA13 THR 36 HA 0.02 0.01 0.33 -0.75 4.39 3.99 2elyA13 THR 36 HB 0.00 0.01 0.02 -0.04 4.32 4.31 2elyA13 THR 36 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 2elyA13 GLY 37 H -0.00 0.07 -1.03 -0.55 8.43 6.92 2elyA13 GLY 37 HA2 0.00 0.12 0.72 -0.51 4.01 4.33 2elyA13 GLY 37 HA3 -0.01 -0.01 0.22 -0.51 4.01 3.70 2elyA13 GLU 38 H 0.01 0.20 -0.03 -0.55 8.60 8.23 2elyA13 GLU 38 HA -0.04 0.14 0.51 -0.75 4.29 4.15 2elyA13 GLU 38 HB2 0.02 0.08 0.18 -0.04 2.09 2.32 2elyA13 GLU 38 HB3 0.01 -0.10 0.14 -0.04 1.99 2.00 2elyA13 GLU 38 HG2 -0.05 0.07 0.09 -0.04 2.34 2.40 2elyA13 GLU 38 HG3 0.02 -0.05 0.03 -0.04 2.34 2.31 2elyA13 LYS 39 H 0.00 -0.01 0.05 -0.55 8.42 7.91 2elyA13 LYS 39 HA -0.00 0.04 0.41 -0.75 4.32 4.01 2elyA13 LYS 39 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 2elyA13 LYS 39 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 2elyA13 LYS 39 HG2 0.00 -0.11 0.06 -0.04 1.46 1.38 2elyA13 LYS 39 HG3 0.00 0.12 -0.12 -0.04 1.46 1.42 2elyA13 LYS 39 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2elyA13 LYS 39 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 2elyA13 LYS 39 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2elyA13 LYS 39 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2elyA13 PRO 40 HA -0.01 0.11 0.43 -0.51 4.44 4.46 2elyA13 PRO 40 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 2elyA13 PRO 40 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2elyA13 PRO 40 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 2elyA13 PRO 40 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2elyA13 PRO 40 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 2elyA13 PRO 40 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 2elyA13 SER 41 H -0.00 0.19 0.21 -0.55 8.46 8.31 2elyA13 SER 41 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2elyA13 SER 41 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2elyA13 SER 41 HB3 -0.00 -0.09 0.07 -0.04 3.93 3.86 2elyA13 GLY 42 H -0.00 0.08 0.07 -0.55 8.43 8.03 2elyA13 GLY 42 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 2elyA13 GLY 42 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 2elyA13 PRO 43 HA -0.00 0.02 0.47 -0.51 4.44 4.42 2elyA13 PRO 43 HB2 -0.00 0.06 0.02 -0.04 2.28 2.31 2elyA13 PRO 43 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2elyA13 PRO 43 HG2 -0.00 0.04 0.15 -0.04 2.03 2.17 2elyA13 PRO 43 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2elyA13 PRO 43 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2elyA13 PRO 43 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2elyA13 SER 44 H -0.00 0.09 0.25 -0.55 8.46 8.25 2elyA13 SER 44 HA -0.00 0.20 0.87 -0.75 4.49 4.80 2elyA13 SER 44 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 2elyA13 SER 44 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 2elyA13 SER 45 H -0.00 0.03 0.17 -0.55 8.46 8.11 2elyA13 SER 45 HA -0.00 0.15 0.65 -0.75 4.49 4.54 2elyA13 SER 45 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2elyA13 SER 45 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2elyA13 GLY 46 H -0.00 0.14 0.06 -0.55 8.43 8.09 2elyA13 GLY 46 HA2 -0.00 0.12 0.11 -0.51 4.01 3.73 2elyA13 GLY 46 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72