============================================================================= 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. TYR 13 0.840 -0.549 -9.169 -0.743 -99.200 -91.000 PHE 22 1.000 1.875 -1.250 -2.972 -99.200 -91.000 PHE 29 1.000 2.469 -4.677 6.213 -99.200 -91.000 HIS 31 0.900 2.943 3.331 -1.389 -99.200 -91.000 HIS 35 0.900 -0.103 6.770 2.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ep3A19 GLY 1 HA2 0.00 -0.10 0.14 -0.51 4.01 3.54 2ep3A19 GLY 1 HA3 0.01 -0.02 0.13 -0.51 4.01 3.61 2ep3A19 SER 2 H 0.01 0.03 0.05 -0.55 8.46 7.99 2ep3A19 SER 2 HA 0.01 0.24 0.90 -0.75 4.49 4.89 2ep3A19 SER 2 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2ep3A19 SER 2 HB3 0.01 -0.10 0.13 -0.04 3.93 3.93 2ep3A19 SER 3 H 0.01 0.03 0.09 -0.55 8.46 8.05 2ep3A19 SER 3 HA 0.01 0.24 0.82 -0.75 4.49 4.80 2ep3A19 SER 3 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2ep3A19 SER 3 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 2ep3A19 GLY 4 H 0.01 0.27 0.01 -0.55 8.43 8.17 2ep3A19 GLY 4 HA2 0.00 0.23 0.81 -0.51 4.01 4.55 2ep3A19 GLY 4 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 2ep3A19 SER 5 H 0.00 0.19 0.04 -0.55 8.46 8.14 2ep3A19 SER 5 HA 0.00 0.19 0.70 -0.75 4.49 4.63 2ep3A19 SER 5 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2ep3A19 SER 5 HB3 0.00 0.03 0.18 -0.04 3.93 4.10 2ep3A19 SER 6 H 0.00 0.28 -0.70 -0.55 8.46 7.49 2ep3A19 SER 6 HA 0.00 0.17 0.81 -0.75 4.49 4.73 2ep3A19 SER 6 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 2ep3A19 SER 6 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2ep3A19 GLY 7 H -0.00 0.02 -0.46 -0.55 8.43 7.44 2ep3A19 GLY 7 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.73 2ep3A19 GLY 7 HA3 -0.01 0.33 0.72 -0.51 4.01 4.53 2ep3A19 THR 8 H -0.01 0.04 0.09 -0.55 8.28 7.86 2ep3A19 THR 8 HA -0.01 0.13 0.48 -0.75 4.39 4.24 2ep3A19 THR 8 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 2ep3A19 THR 8 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 2ep3A19 GLY 9 H -0.01 0.24 0.16 -0.55 8.43 8.28 2ep3A19 GLY 9 HA2 -0.02 0.01 0.44 -0.51 4.01 3.94 2ep3A19 GLY 9 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 2ep3A19 GLU 10 H -0.01 0.15 0.05 -0.55 8.60 8.25 2ep3A19 GLU 10 HA -0.01 0.26 0.84 -0.75 4.29 4.64 2ep3A19 GLU 10 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2ep3A19 GLU 10 HB3 -0.01 0.03 0.21 -0.04 1.99 2.18 2ep3A19 GLU 10 HG2 -0.01 0.06 0.00 -0.04 2.34 2.36 2ep3A19 GLU 10 HG3 -0.01 -0.06 -0.15 -0.04 2.34 2.09 2ep3A19 LYS 11 H 0.01 0.10 -0.42 -0.55 8.42 7.56 2ep3A19 LYS 11 HA 0.02 0.18 0.75 -0.75 4.32 4.51 2ep3A19 LYS 11 HB2 0.07 0.01 0.08 -0.04 1.87 1.99 2ep3A19 LYS 11 HB3 0.11 0.28 0.10 -0.04 1.79 2.24 2ep3A19 LYS 11 HG2 0.00 -0.12 -0.09 -0.04 1.46 1.21 2ep3A19 LYS 11 HG3 0.02 -0.05 -0.25 -0.04 1.46 1.14 2ep3A19 LYS 11 HD2 0.02 0.09 -0.25 -0.04 1.69 1.51 2ep3A19 LYS 11 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 2ep3A19 LYS 11 HE2 0.06 -0.12 -0.17 -0.04 2.99 2.72 2ep3A19 LYS 11 HE3 0.08 0.14 0.06 -0.04 2.99 3.23 2ep3A19 PRO 12 HA -0.16 0.09 0.39 -0.51 4.44 4.25 2ep3A19 PRO 12 HB2 -0.74 -0.02 0.03 -0.04 2.28 1.50 2ep3A19 PRO 12 HB3 -0.21 0.01 0.13 -0.04 2.02 1.91 2ep3A19 PRO 12 HG2 -0.19 0.11 0.10 -0.04 2.03 2.01 2ep3A19 PRO 12 HG3 -0.06 0.01 0.14 -0.04 2.03 2.09 2ep3A19 PRO 12 HD2 0.08 0.14 0.33 -0.04 3.68 4.19 2ep3A19 PRO 12 HD3 -0.01 0.15 0.26 -0.04 3.65 4.00 2ep3A19 TYR 13 H 0.08 0.23 -0.29 -0.55 8.29 7.75 2ep3A19 TYR 13 HA 0.05 0.17 0.91 -0.75 4.56 4.94 2ep3A19 TYR 13 HB2 0.16 0.05 -0.17 -0.04 3.06 3.06 2ep3A19 TYR 13 HB3 0.06 -0.05 -0.14 -0.04 2.98 2.82 2ep3A19 TYR 13 HD2 0.07 0.14 -0.32 -0.04 7.15 7.00 2ep3A19 TYR 13 HE2 0.05 0.10 0.06 -0.04 6.85 7.02 2ep3A19 ARG 14 H 0.13 0.24 0.13 -0.55 8.46 8.41 2ep3A19 ARG 14 HA 0.30 0.28 0.86 -0.75 4.34 5.02 2ep3A19 ARG 14 HB2 0.08 0.06 -0.18 -0.04 1.90 1.82 2ep3A19 ARG 14 HB3 0.06 -0.04 -0.12 -0.04 1.80 1.66 2ep3A19 ARG 14 HG2 0.09 0.02 -0.06 -0.04 1.67 1.68 2ep3A19 ARG 14 HG3 0.04 0.05 -0.21 -0.04 1.67 1.51 2ep3A19 ARG 14 HD2 0.04 -0.15 -0.82 -0.04 3.22 2.25 2ep3A19 ARG 14 HD3 0.03 0.18 -0.72 -0.04 3.22 2.67 2ep3A19 CYS 15 H 0.21 0.59 0.22 -0.55 8.50 8.97 2ep3A19 CYS 15 HA -0.02 0.14 0.79 -0.75 4.58 4.74 2ep3A19 CYS 15 HB2 0.23 0.11 0.09 -0.04 2.97 3.36 2ep3A19 CYS 15 HB3 0.18 -0.33 0.30 -0.04 2.97 3.08 2ep3A19 ALA 16 H -0.05 0.24 0.17 -0.55 8.40 8.22 2ep3A19 ALA 16 HA -0.01 0.15 0.31 -0.75 4.34 4.03 2ep3A19 ALA 16 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2ep3A19 GLU 17 H -0.14 -0.11 -0.38 -0.55 8.60 7.43 2ep3A19 GLU 17 HA -0.13 0.15 0.43 -0.75 4.29 3.99 2ep3A19 GLU 17 HB2 -0.84 -0.16 0.08 -0.04 2.09 1.13 2ep3A19 GLU 17 HB3 -0.85 0.11 -0.04 -0.04 1.99 1.17 2ep3A19 GLU 17 HG2 -0.26 -0.10 -0.00 -0.04 2.34 1.93 2ep3A19 GLU 17 HG3 -0.58 0.02 0.03 -0.04 2.34 1.76 2ep3A19 CYS 18 H 0.02 -0.14 -0.07 -0.55 8.50 7.76 2ep3A19 CYS 18 HA 0.12 0.26 0.80 -0.75 4.58 5.00 2ep3A19 CYS 18 HB2 0.16 0.08 -0.04 -0.04 2.97 3.13 2ep3A19 CYS 18 HB3 0.35 0.03 -0.01 -0.04 2.97 3.29 2ep3A19 GLY 19 H 0.10 -0.19 0.17 -0.55 8.43 7.96 2ep3A19 GLY 19 HA2 0.04 0.10 0.28 -0.51 4.01 3.92 2ep3A19 GLY 19 HA3 0.03 0.23 0.90 -0.51 4.01 4.66 2ep3A19 LYS 20 H 0.11 -0.14 0.26 -0.55 8.42 8.09 2ep3A19 LYS 20 HA -0.05 0.30 0.85 -0.75 4.32 4.65 2ep3A19 LYS 20 HB2 -0.06 0.03 0.03 -0.04 1.87 1.83 2ep3A19 LYS 20 HB3 -0.04 -0.10 0.03 -0.04 1.79 1.64 2ep3A19 LYS 20 HG2 -0.65 0.19 0.06 -0.04 1.46 1.02 2ep3A19 LYS 20 HG3 -0.22 0.03 0.12 -0.04 1.46 1.35 2ep3A19 LYS 20 HD2 -0.17 0.02 0.01 -0.04 1.69 1.51 2ep3A19 LYS 20 HD3 -0.49 -0.06 -0.01 -0.04 1.68 1.07 2ep3A19 LYS 20 HE2 -0.62 0.07 0.03 -0.04 2.99 2.43 2ep3A19 LYS 20 HE3 -0.24 0.00 0.03 -0.04 2.99 2.74 2ep3A19 ALA 21 H -0.21 0.16 0.15 -0.55 8.40 7.96 2ep3A19 ALA 21 HA 0.06 0.27 0.92 -0.75 4.34 4.84 2ep3A19 ALA 21 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 2ep3A19 PHE 22 H 0.23 0.79 0.30 -0.55 8.34 9.11 2ep3A19 PHE 22 HA 0.02 0.11 0.81 -0.75 4.62 4.81 2ep3A19 PHE 22 HB2 0.11 0.00 -0.18 -0.04 3.15 3.04 2ep3A19 PHE 22 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.98 2ep3A19 PHE 22 HD2 -0.00 -0.03 -0.40 -0.04 7.28 6.81 2ep3A19 PHE 22 HE2 -0.11 -0.02 -0.12 -0.04 7.38 7.08 2ep3A19 PHE 22 HZ -1.11 0.00 -0.05 -0.04 7.32 6.12 2ep3A19 THR 23 H 0.15 0.13 0.14 -0.55 8.28 8.15 2ep3A19 THR 23 HA 0.17 0.13 0.56 -0.75 4.39 4.49 2ep3A19 THR 23 HB 0.09 0.05 0.07 -0.04 4.32 4.49 2ep3A19 THR 23 HG23 0.04 0.02 0.04 -0.04 1.22 1.29 2ep3A19 ASP 24 H 0.08 0.03 0.05 -0.55 8.40 8.01 2ep3A19 ASP 24 HA -0.40 0.32 0.81 -0.75 4.63 4.61 2ep3A19 ASP 24 HB2 -0.15 -0.12 0.14 -0.04 2.71 2.54 2ep3A19 ASP 24 HB3 -0.01 0.16 -0.05 -0.04 2.70 2.77 2ep3A19 ARG 25 H -0.56 0.22 0.13 -0.55 8.46 7.69 2ep3A19 ARG 25 HA -0.28 0.14 0.46 -0.75 4.34 3.91 2ep3A19 ARG 25 HB2 -0.23 -0.01 0.19 -0.04 1.90 1.82 2ep3A19 ARG 25 HB3 -0.14 0.06 -0.01 -0.04 1.80 1.68 2ep3A19 ARG 25 HG2 0.27 0.03 0.03 -0.04 1.67 1.96 2ep3A19 ARG 25 HG3 -0.32 0.02 0.01 -0.04 1.67 1.34 2ep3A19 ARG 25 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 2ep3A19 ARG 25 HD3 0.18 0.06 0.01 -0.04 3.22 3.43 2ep3A19 SER 26 H -0.14 0.15 0.03 -0.55 8.46 7.95 2ep3A19 SER 26 HA -0.06 0.10 0.31 -0.75 4.49 4.08 2ep3A19 SER 26 HB2 -0.07 0.06 0.10 -0.04 3.95 4.00 2ep3A19 SER 26 HB3 -0.04 -0.08 0.04 -0.04 3.93 3.81 2ep3A19 ASN 27 H -0.01 -0.01 -0.54 -0.55 8.53 7.42 2ep3A19 ASN 27 HA 0.10 0.10 0.38 -0.75 4.76 4.58 2ep3A19 ASN 27 HB2 0.15 -0.03 0.06 -0.04 2.88 3.02 2ep3A19 ASN 27 HB3 0.33 0.07 -0.00 -0.04 2.79 3.15 2ep3A19 ASN 27 HD21 0.11 0.05 0.03 -0.04 7.03 7.19 2ep3A19 ASN 27 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 2ep3A19 LEU 28 H -0.10 0.29 -0.11 -0.55 8.37 7.89 2ep3A19 LEU 28 HA -1.66 0.03 0.40 -0.75 4.35 2.37 2ep3A19 LEU 28 HB2 -0.57 0.01 -0.01 -0.04 1.64 1.03 2ep3A19 LEU 28 HB3 -0.20 0.02 0.23 -0.04 1.64 1.65 2ep3A19 LEU 28 HG -0.43 0.01 -0.33 -0.04 1.64 0.84 2ep3A19 LEU 28 HD13 -0.79 -0.02 -0.22 -0.04 0.93 -0.14 2ep3A19 LEU 28 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.68 2ep3A19 PHE 29 H 0.17 0.58 0.01 -0.55 8.34 8.55 2ep3A19 PHE 29 HA -0.09 0.00 0.31 -0.75 4.62 4.08 2ep3A19 PHE 29 HB2 -0.09 0.00 -0.05 -0.04 3.15 2.98 2ep3A19 PHE 29 HB3 -0.05 0.05 -0.09 -0.04 3.06 2.93 2ep3A19 PHE 29 HD2 -0.09 0.01 -0.03 -0.04 7.28 7.13 2ep3A19 PHE 29 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 2ep3A19 PHE 29 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 2ep3A19 THR 30 H 0.09 0.43 -0.48 -0.55 8.28 7.76 2ep3A19 THR 30 HA 0.06 0.02 0.39 -0.75 4.39 4.11 2ep3A19 THR 30 HB 0.09 0.12 0.14 -0.04 4.32 4.63 2ep3A19 THR 30 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.20 2ep3A19 HIS 31 H 0.09 0.41 -0.14 -0.55 8.41 8.23 2ep3A19 HIS 31 HA 0.08 0.05 0.54 -0.75 4.63 4.55 2ep3A19 HIS 31 HB2 0.31 -0.01 0.12 -0.04 3.26 3.64 2ep3A19 HIS 31 HB3 -0.07 0.10 0.27 -0.04 3.20 3.45 2ep3A19 HIS 31 HD2 0.06 -0.04 -0.11 -0.04 6.97 6.83 2ep3A19 HIS 31 HE1 0.14 0.04 -0.04 -0.04 7.75 7.84 2ep3A19 GLN 32 H 0.01 0.71 0.07 -0.55 8.47 8.72 2ep3A19 GLN 32 HA 0.11 -0.08 0.31 -0.75 4.36 3.95 2ep3A19 GLN 32 HB2 -0.14 0.20 0.06 -0.04 2.15 2.24 2ep3A19 GLN 32 HB3 -0.11 -0.03 0.03 -0.04 2.02 1.86 2ep3A19 GLN 32 HG2 -0.13 -0.11 0.04 -0.04 2.40 2.15 2ep3A19 GLN 32 HG3 -0.20 0.10 -0.08 -0.04 2.39 2.18 2ep3A19 GLN 32 HE21 -0.23 -0.04 0.01 -0.04 6.97 6.67 2ep3A19 GLN 32 HE22 -0.39 0.02 -0.01 -0.04 7.69 7.27 2ep3A19 LYS 33 H -0.04 0.21 -1.08 -0.55 8.42 6.96 2ep3A19 LYS 33 HA -0.02 0.06 0.38 -0.75 4.32 3.99 2ep3A19 LYS 33 HB2 -0.03 0.16 0.16 -0.04 1.87 2.12 2ep3A19 LYS 33 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 2ep3A19 LYS 33 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 2ep3A19 LYS 33 HG3 0.02 0.15 0.13 -0.04 1.46 1.72 2ep3A19 LYS 33 HD2 0.01 0.01 0.08 -0.04 1.69 1.74 2ep3A19 LYS 33 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2ep3A19 LYS 33 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 2ep3A19 LYS 33 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 2ep3A19 ILE 34 H -0.17 0.62 -0.02 -0.55 8.25 8.13 2ep3A19 ILE 34 HA -0.13 -0.03 0.29 -0.75 4.18 3.56 2ep3A19 ILE 34 HB -0.25 -0.05 0.06 -0.04 1.89 1.61 2ep3A19 ILE 34 HG12 -0.77 0.19 -0.10 -0.04 1.49 0.77 2ep3A19 ILE 34 HG13 -0.84 0.06 -0.30 -0.04 1.21 0.09 2ep3A19 ILE 34 HG23 -0.17 -0.03 0.10 -0.04 0.93 0.80 2ep3A19 ILE 34 HD13 -0.34 -0.04 -0.09 -0.04 0.88 0.37 2ep3A19 HIS 35 H -0.06 0.44 -0.71 -0.55 8.41 7.54 2ep3A19 HIS 35 HA -0.05 0.07 0.66 -0.75 4.63 4.56 2ep3A19 HIS 35 HB2 -0.07 0.11 0.20 -0.04 3.26 3.47 2ep3A19 HIS 35 HB3 -0.04 -0.04 0.00 -0.04 3.20 3.08 2ep3A19 HIS 35 HD2 -0.18 0.01 -0.03 -0.04 6.97 6.72 2ep3A19 HIS 35 HE1 0.05 0.07 -0.20 -0.04 7.75 7.63 2ep3A19 THR 36 H 0.05 0.30 0.13 -0.55 8.28 8.22 2ep3A19 THR 36 HA 0.01 0.05 0.64 -0.75 4.39 4.34 2ep3A19 THR 36 HB -0.00 -0.06 0.07 -0.04 4.32 4.28 2ep3A19 THR 36 HG23 -0.01 0.00 0.06 -0.04 1.22 1.24 2ep3A19 GLY 37 H 0.00 0.25 0.11 -0.55 8.43 8.24 2ep3A19 GLY 37 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.78 2ep3A19 GLY 37 HA3 -0.01 0.16 0.73 -0.51 4.01 4.37 2ep3A19 GLU 38 H -0.02 0.25 -0.19 -0.55 8.60 8.10 2ep3A19 GLU 38 HA -0.02 -0.03 0.33 -0.75 4.29 3.81 2ep3A19 GLU 38 HB2 -0.02 -0.18 0.20 -0.04 2.09 2.05 2ep3A19 GLU 38 HB3 -0.04 0.07 0.13 -0.04 1.99 2.11 2ep3A19 GLU 38 HG2 -0.02 0.10 0.03 -0.04 2.34 2.42 2ep3A19 GLU 38 HG3 -0.01 0.17 -0.11 -0.04 2.34 2.34 2ep3A19 LYS 39 H -0.01 0.02 0.18 -0.55 8.42 8.05 2ep3A19 LYS 39 HA -0.00 0.15 0.47 -0.75 4.32 4.19 2ep3A19 LYS 39 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2ep3A19 LYS 39 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 2ep3A19 LYS 39 HG2 -0.00 0.06 0.09 -0.04 1.46 1.56 2ep3A19 LYS 39 HG3 -0.01 -0.02 0.14 -0.04 1.46 1.53 2ep3A19 LYS 39 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2ep3A19 LYS 39 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.68 2ep3A19 LYS 39 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2ep3A19 LYS 39 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 2ep3A19 PRO 40 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2ep3A19 PRO 40 HB2 0.00 0.11 0.03 -0.04 2.28 2.39 2ep3A19 PRO 40 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2ep3A19 PRO 40 HG2 -0.00 0.11 0.06 -0.04 2.03 2.15 2ep3A19 PRO 40 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2ep3A19 PRO 40 HD2 -0.00 -0.03 0.24 -0.04 3.68 3.85 2ep3A19 PRO 40 HD3 -0.00 0.20 0.22 -0.04 3.65 4.02 2ep3A19 SER 41 H -0.00 -0.07 -0.77 -0.55 8.46 7.07 2ep3A19 SER 41 HA -0.00 -0.05 0.25 -0.75 4.49 3.94 2ep3A19 SER 41 HB2 0.00 0.22 -0.30 -0.04 3.95 3.83 2ep3A19 SER 41 HB3 0.00 -0.06 0.26 -0.04 3.93 4.09 2ep3A19 GLY 42 H -0.00 0.02 -0.05 -0.55 8.43 7.86 2ep3A19 GLY 42 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 2ep3A19 GLY 42 HA3 0.00 0.23 0.90 -0.51 4.01 4.62 2ep3A19 PRO 43 HA 0.00 0.11 0.36 -0.51 4.44 4.40 2ep3A19 PRO 43 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2ep3A19 PRO 43 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2ep3A19 PRO 43 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2ep3A19 PRO 43 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2ep3A19 PRO 43 HD2 0.00 0.15 0.21 -0.04 3.68 4.00 2ep3A19 PRO 43 HD3 0.00 0.10 0.16 -0.04 3.65 3.86 2ep3A19 SER 44 H 0.00 0.01 -0.89 -0.55 8.46 7.03 2ep3A19 SER 44 HA 0.00 -0.13 0.27 -0.75 4.49 3.87 2ep3A19 SER 44 HB2 0.00 0.03 -0.03 -0.04 3.95 3.92 2ep3A19 SER 44 HB3 0.00 0.16 -0.07 -0.04 3.93 3.98 2ep3A19 SER 45 H 0.00 -0.06 0.17 -0.55 8.46 8.02 2ep3A19 SER 45 HA 0.00 0.24 0.89 -0.75 4.49 4.87 2ep3A19 SER 45 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2ep3A19 SER 45 HB3 0.00 0.09 0.08 -0.04 3.93 4.06 2ep3A19 GLY 46 H 0.00 0.01 0.07 -0.55 8.43 7.96 2ep3A19 GLY 46 HA2 0.00 0.13 0.15 -0.51 4.01 3.78 2ep3A19 GLY 46 HA3 0.00 0.13 0.27 -0.51 4.01 3.90