============================================================================= 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 0.078 7.213 -6.310 -99.200 -91.000 PHE 22 1.000 -0.549 0.334 -0.385 -99.200 -91.000 HIS 29 0.900 6.358 2.598 -6.298 -99.200 -91.000 HIS 31 0.900 0.468 -4.135 -0.346 -99.200 -91.000 HIS 35 0.900 0.925 -8.584 -2.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ep2A12 GLY 1 HA2 0.00 -0.14 0.19 -0.51 4.01 3.55 2ep2A12 GLY 1 HA3 0.00 0.11 0.11 -0.51 4.01 3.72 2ep2A12 SER 2 H 0.00 0.06 0.07 -0.55 8.46 8.04 2ep2A12 SER 2 HA 0.00 0.17 0.66 -0.75 4.49 4.56 2ep2A12 SER 2 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2ep2A12 SER 2 HB3 0.00 -0.04 0.13 -0.04 3.93 3.97 2ep2A12 SER 3 H -0.00 0.07 0.00 -0.55 8.46 7.99 2ep2A12 SER 3 HA -0.00 0.15 0.89 -0.75 4.49 4.77 2ep2A12 SER 3 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 2ep2A12 SER 3 HB3 -0.00 0.02 0.20 -0.04 3.93 4.10 2ep2A12 GLY 4 H -0.00 0.19 -0.12 -0.55 8.43 7.96 2ep2A12 GLY 4 HA2 -0.00 -0.12 0.32 -0.51 4.01 3.70 2ep2A12 GLY 4 HA3 -0.00 0.19 0.59 -0.51 4.01 4.28 2ep2A12 SER 5 H -0.01 -0.06 0.07 -0.55 8.46 7.91 2ep2A12 SER 5 HA -0.00 0.32 0.87 -0.75 4.49 4.92 2ep2A12 SER 5 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 2ep2A12 SER 5 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.94 2ep2A12 SER 6 H -0.01 -0.08 0.15 -0.55 8.46 7.96 2ep2A12 SER 6 HA -0.02 0.27 0.80 -0.75 4.49 4.78 2ep2A12 SER 6 HB2 -0.03 -0.13 0.18 -0.04 3.95 3.93 2ep2A12 SER 6 HB3 -0.04 0.15 -0.02 -0.04 3.93 3.98 2ep2A12 GLY 7 H -0.02 -0.07 0.13 -0.55 8.43 7.93 2ep2A12 GLY 7 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.77 2ep2A12 GLY 7 HA3 -0.01 0.15 0.44 -0.51 4.01 4.08 2ep2A12 THR 8 H -0.01 0.18 0.14 -0.55 8.28 8.03 2ep2A12 THR 8 HA -0.02 0.19 0.92 -0.75 4.39 4.73 2ep2A12 THR 8 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2ep2A12 THR 8 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.07 2ep2A12 GLY 9 H -0.02 0.24 -0.04 -0.55 8.43 8.07 2ep2A12 GLY 9 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2ep2A12 GLY 9 HA3 -0.01 0.18 0.86 -0.51 4.01 4.52 2ep2A12 GLU 10 H -0.02 0.16 -0.19 -0.55 8.60 8.00 2ep2A12 GLU 10 HA -0.02 -0.00 0.38 -0.75 4.29 3.89 2ep2A12 GLU 10 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 2ep2A12 GLU 10 HB3 -0.02 0.17 -0.08 -0.04 1.99 2.01 2ep2A12 GLU 10 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 2ep2A12 GLU 10 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 2ep2A12 LYS 11 H -0.02 0.03 0.07 -0.55 8.42 7.95 2ep2A12 LYS 11 HA -0.02 0.09 0.31 -0.75 4.32 3.94 2ep2A12 LYS 11 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 2ep2A12 LYS 11 HB3 0.02 -0.02 -0.10 -0.04 1.79 1.66 2ep2A12 LYS 11 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 2ep2A12 LYS 11 HG3 -0.04 -0.06 -0.10 -0.04 1.46 1.22 2ep2A12 LYS 11 HD2 0.02 -0.09 -0.09 -0.04 1.69 1.48 2ep2A12 LYS 11 HD3 -0.01 0.09 -0.01 -0.04 1.68 1.71 2ep2A12 LYS 11 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.95 2ep2A12 LYS 11 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2ep2A12 PRO 12 HA -0.20 0.13 0.42 -0.51 4.44 4.28 2ep2A12 PRO 12 HB2 -1.00 -0.00 0.00 -0.04 2.28 1.24 2ep2A12 PRO 12 HB3 -0.27 0.04 0.11 -0.04 2.02 1.87 2ep2A12 PRO 12 HG2 -0.06 -0.00 0.17 -0.04 2.03 2.10 2ep2A12 PRO 12 HG3 -0.06 0.06 0.14 -0.04 2.03 2.13 2ep2A12 PRO 12 HD2 0.01 0.03 0.14 -0.04 3.68 3.83 2ep2A12 PRO 12 HD3 -0.05 0.18 0.17 -0.04 3.65 3.91 2ep2A12 TYR 13 H -0.01 0.19 -0.02 -0.55 8.29 7.90 2ep2A12 TYR 13 HA 0.04 0.21 0.92 -0.75 4.56 4.97 2ep2A12 TYR 13 HB2 0.07 0.16 0.10 -0.04 3.06 3.35 2ep2A12 TYR 13 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 2ep2A12 TYR 13 HD2 0.02 0.16 -0.04 -0.04 7.15 7.25 2ep2A12 TYR 13 HE2 0.02 0.14 0.02 -0.04 6.85 6.99 2ep2A12 GLU 14 H 0.13 0.28 0.12 -0.55 8.60 8.59 2ep2A12 GLU 14 HA 0.17 0.12 1.05 -0.75 4.29 4.88 2ep2A12 GLU 14 HB2 0.05 0.02 -0.21 -0.04 2.09 1.91 2ep2A12 GLU 14 HB3 0.06 0.02 -0.07 -0.04 1.99 1.95 2ep2A12 GLU 14 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 2ep2A12 GLU 14 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2ep2A12 CYS 15 H 0.19 0.72 0.22 -0.55 8.50 9.08 2ep2A12 CYS 15 HA 0.17 0.14 0.67 -0.75 4.58 4.80 2ep2A12 CYS 15 HB2 0.43 0.08 0.03 -0.04 2.97 3.47 2ep2A12 CYS 15 HB3 0.27 -0.35 0.31 -0.04 2.97 3.16 2ep2A12 SER 16 H 0.08 0.24 0.15 -0.55 8.46 8.39 2ep2A12 SER 16 HA 0.04 0.17 0.48 -0.75 4.49 4.42 2ep2A12 SER 16 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 2ep2A12 SER 16 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 2ep2A12 ILE 17 H 0.04 -0.07 -0.96 -0.55 8.25 6.71 2ep2A12 ILE 17 HA -0.08 0.29 0.92 -0.75 4.18 4.55 2ep2A12 ILE 17 HB -0.33 -0.18 0.08 -0.04 1.89 1.41 2ep2A12 ILE 17 HG12 -0.08 0.12 -0.09 -0.04 1.49 1.41 2ep2A12 ILE 17 HG13 -0.01 -0.19 -0.32 -0.04 1.21 0.64 2ep2A12 ILE 17 HG23 -0.52 0.03 -0.07 -0.04 0.93 0.34 2ep2A12 ILE 17 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2ep2A12 CYS 18 H 0.01 -0.11 0.08 -0.55 8.50 7.93 2ep2A12 CYS 18 HA -0.00 0.27 0.85 -0.75 4.58 4.95 2ep2A12 CYS 18 HB2 0.14 0.06 -0.03 -0.04 2.97 3.11 2ep2A12 CYS 18 HB3 0.13 0.05 -0.00 -0.04 2.97 3.11 2ep2A12 GLY 19 H 0.13 -0.18 0.18 -0.55 8.43 8.00 2ep2A12 GLY 19 HA2 0.05 0.14 0.32 -0.51 4.01 4.01 2ep2A12 GLY 19 HA3 0.04 0.24 0.94 -0.51 4.01 4.72 2ep2A12 LYS 20 H 0.12 -0.01 0.31 -0.55 8.42 8.29 2ep2A12 LYS 20 HA -0.09 0.30 0.96 -0.75 4.32 4.73 2ep2A12 LYS 20 HB2 0.05 -0.10 0.09 -0.04 1.87 1.86 2ep2A12 LYS 20 HB3 -0.51 0.04 0.06 -0.04 1.79 1.34 2ep2A12 LYS 20 HG2 -0.11 0.10 0.03 -0.04 1.46 1.45 2ep2A12 LYS 20 HG3 0.08 -0.02 -0.14 -0.04 1.46 1.33 2ep2A12 LYS 20 HD2 0.06 0.04 -0.02 -0.04 1.69 1.72 2ep2A12 LYS 20 HD3 -0.37 -0.03 -0.02 -0.04 1.68 1.22 2ep2A12 LYS 20 HE2 -0.19 0.00 0.01 -0.04 2.99 2.77 2ep2A12 LYS 20 HE3 -0.56 -0.00 0.07 -0.04 2.99 2.46 2ep2A12 SER 21 H -0.46 0.26 0.21 -0.55 8.46 7.92 2ep2A12 SER 21 HA 0.03 0.21 1.01 -0.75 4.49 4.99 2ep2A12 SER 21 HB2 -0.04 0.01 0.01 -0.04 3.95 3.88 2ep2A12 SER 21 HB3 -0.06 0.06 -0.15 -0.04 3.93 3.74 2ep2A12 PHE 22 H 0.24 0.93 0.27 -0.55 8.34 9.23 2ep2A12 PHE 22 HA -0.01 0.15 0.86 -0.75 4.62 4.86 2ep2A12 PHE 22 HB2 -0.04 -0.01 -0.10 -0.04 3.15 2.97 2ep2A12 PHE 22 HB3 -0.06 -0.07 -0.01 -0.04 3.06 2.88 2ep2A12 PHE 22 HD2 -0.05 0.01 -0.24 -0.04 7.28 6.95 2ep2A12 PHE 22 HE2 -0.21 -0.01 -0.17 -0.04 7.38 6.95 2ep2A12 PHE 22 HZ -1.49 0.03 -0.08 -0.04 7.32 5.73 2ep2A12 THR 23 H 0.09 0.22 0.14 -0.55 8.28 8.19 2ep2A12 THR 23 HA 0.18 0.11 0.51 -0.75 4.39 4.44 2ep2A12 THR 23 HB 0.08 0.05 0.15 -0.04 4.32 4.56 2ep2A12 THR 23 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 2ep2A12 LYS 24 H 0.10 0.03 -0.39 -0.55 8.42 7.61 2ep2A12 LYS 24 HA -0.12 0.27 0.98 -0.75 4.32 4.69 2ep2A12 LYS 24 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 2ep2A12 LYS 24 HB3 -0.10 -0.14 0.08 -0.04 1.79 1.59 2ep2A12 LYS 24 HG2 0.02 0.12 -0.21 -0.04 1.46 1.35 2ep2A12 LYS 24 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.45 2ep2A12 LYS 24 HD2 -0.05 -0.08 0.04 -0.04 1.69 1.55 2ep2A12 LYS 24 HD3 -0.03 0.06 0.09 -0.04 1.68 1.76 2ep2A12 LYS 24 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 2ep2A12 LYS 24 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2ep2A12 LYS 25 H -1.11 0.32 0.07 -0.55 8.42 7.14 2ep2A12 LYS 25 HA -0.82 0.07 0.29 -0.75 4.32 3.11 2ep2A12 LYS 25 HB2 -0.48 0.06 0.08 -0.04 1.87 1.49 2ep2A12 LYS 25 HB3 -1.49 0.07 0.12 -0.04 1.79 0.46 2ep2A12 LYS 25 HG2 -0.24 0.03 -0.37 -0.04 1.46 0.84 2ep2A12 LYS 25 HG3 -0.04 0.08 -0.04 -0.04 1.46 1.42 2ep2A12 LYS 25 HD2 -0.40 -0.21 0.11 -0.04 1.69 1.15 2ep2A12 LYS 25 HD3 -0.12 0.04 -0.01 -0.04 1.68 1.54 2ep2A12 LYS 25 HE2 -0.05 0.04 0.04 -0.04 2.99 2.97 2ep2A12 LYS 25 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2ep2A12 SER 26 H -0.32 0.01 -0.70 -0.55 8.46 6.90 2ep2A12 SER 26 HA -0.12 0.11 0.39 -0.75 4.49 4.11 2ep2A12 SER 26 HB2 -0.06 0.04 0.05 -0.04 3.95 3.94 2ep2A12 SER 26 HB3 -0.10 -0.06 0.06 -0.04 3.93 3.79 2ep2A12 GLN 27 H -0.17 0.23 -0.01 -0.55 8.47 7.97 2ep2A12 GLN 27 HA -0.10 0.08 0.36 -0.75 4.36 3.94 2ep2A12 GLN 27 HB2 0.05 -0.01 0.10 -0.04 2.15 2.26 2ep2A12 GLN 27 HB3 0.13 0.04 0.01 -0.04 2.02 2.16 2ep2A12 GLN 27 HG2 -0.02 -0.07 0.08 -0.04 2.40 2.35 2ep2A12 GLN 27 HG3 0.06 -0.04 0.07 -0.04 2.39 2.44 2ep2A12 GLN 27 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 2ep2A12 GLN 27 HE22 0.02 0.05 -0.00 -0.04 7.69 7.71 2ep2A12 LEU 28 H -0.47 0.29 -0.42 -0.55 8.37 7.23 2ep2A12 LEU 28 HA -1.42 0.03 0.30 -0.75 4.35 2.50 2ep2A12 LEU 28 HB2 -0.31 -0.03 -0.11 -0.04 1.64 1.16 2ep2A12 LEU 28 HB3 -0.47 0.18 0.08 -0.04 1.64 1.39 2ep2A12 LEU 28 HG -0.09 0.01 -0.38 -0.04 1.64 1.13 2ep2A12 LEU 28 HD13 0.05 -0.02 -0.30 -0.04 0.93 0.62 2ep2A12 LEU 28 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 2ep2A12 HIS 29 H -0.57 0.55 -0.07 -0.55 8.41 7.76 2ep2A12 HIS 29 HA -0.07 0.02 0.38 -0.75 4.63 4.21 2ep2A12 HIS 29 HB2 -0.09 0.11 0.16 -0.04 3.26 3.40 2ep2A12 HIS 29 HB3 -0.06 -0.01 0.04 -0.04 3.20 3.13 2ep2A12 HIS 29 HD2 -0.05 -0.05 0.00 -0.04 6.97 6.83 2ep2A12 HIS 29 HE1 -0.09 -0.07 -0.13 -0.04 7.75 7.41 2ep2A12 VAL 30 H -0.07 0.45 -0.23 -0.55 8.24 7.85 2ep2A12 VAL 30 HA -0.01 0.05 0.42 -0.75 4.13 3.83 2ep2A12 VAL 30 HB -0.05 0.09 0.05 -0.04 2.12 2.17 2ep2A12 VAL 30 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.94 2ep2A12 VAL 30 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 2ep2A12 HIS 31 H -0.12 0.29 -0.60 -0.55 8.41 7.44 2ep2A12 HIS 31 HA -0.09 0.09 0.66 -0.75 4.63 4.53 2ep2A12 HIS 31 HB2 -0.26 0.01 0.05 -0.04 3.26 3.03 2ep2A12 HIS 31 HB3 -0.58 0.10 0.21 -0.04 3.20 2.89 2ep2A12 HIS 31 HD2 0.17 -0.02 -0.15 -0.04 6.97 6.92 2ep2A12 HIS 31 HE1 0.15 0.04 -0.03 -0.04 7.75 7.86 2ep2A12 GLN 32 H -0.01 0.67 0.08 -0.55 8.47 8.65 2ep2A12 GLN 32 HA 0.16 -0.03 0.37 -0.75 4.36 4.12 2ep2A12 GLN 32 HB2 0.04 0.15 0.11 -0.04 2.15 2.42 2ep2A12 GLN 32 HB3 0.07 0.00 0.04 -0.04 2.02 2.09 2ep2A12 GLN 32 HG2 0.13 -0.12 0.02 -0.04 2.40 2.38 2ep2A12 GLN 32 HG3 0.06 0.22 -0.02 -0.04 2.39 2.61 2ep2A12 GLN 32 HE21 0.10 -0.08 -0.05 -0.04 6.97 6.90 2ep2A12 GLN 32 HE22 0.11 0.03 -0.03 -0.04 7.69 7.76 2ep2A12 GLN 33 H -0.05 0.26 -0.56 -0.55 8.47 7.57 2ep2A12 GLN 33 HA -0.02 0.11 0.39 -0.75 4.36 4.09 2ep2A12 GLN 33 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 2ep2A12 GLN 33 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2ep2A12 GLN 33 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 2ep2A12 GLN 33 HG3 -0.07 0.06 -0.13 -0.04 2.39 2.20 2ep2A12 GLN 33 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2ep2A12 GLN 33 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2ep2A12 ILE 34 H -0.24 0.40 -0.48 -0.55 8.25 7.37 2ep2A12 ILE 34 HA -0.15 0.01 0.42 -0.75 4.18 3.70 2ep2A12 ILE 34 HB -0.29 0.04 0.22 -0.04 1.89 1.82 2ep2A12 ILE 34 HG12 -0.20 -0.03 0.05 -0.04 1.49 1.28 2ep2A12 ILE 34 HG13 -0.12 -0.03 0.15 -0.04 1.21 1.17 2ep2A12 ILE 34 HG23 -1.08 -0.07 -0.06 -0.04 0.93 -0.32 2ep2A12 ILE 34 HD13 -0.04 -0.01 0.05 -0.04 0.88 0.83 2ep2A12 HIS 35 H -0.23 0.31 -0.64 -0.55 8.41 7.29 2ep2A12 HIS 35 HA -0.05 0.10 0.59 -0.75 4.63 4.51 2ep2A12 HIS 35 HB2 -0.05 0.12 0.13 -0.04 3.26 3.43 2ep2A12 HIS 35 HB3 -0.03 -0.01 0.13 -0.04 3.20 3.25 2ep2A12 HIS 35 HD2 -0.03 0.05 -0.07 -0.04 6.97 6.88 2ep2A12 HIS 35 HE1 -0.13 -0.14 -0.07 -0.04 7.75 7.36 2ep2A12 THR 36 H -0.04 0.19 -0.73 -0.55 8.28 7.16 2ep2A12 THR 36 HA 0.02 0.19 0.84 -0.75 4.39 4.68 2ep2A12 THR 36 HB -0.01 0.03 0.00 -0.04 4.32 4.31 2ep2A12 THR 36 HG23 -0.03 -0.07 0.02 -0.04 1.22 1.11 2ep2A12 GLY 37 H -0.02 0.09 0.05 -0.55 8.43 8.00 2ep2A12 GLY 37 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 2ep2A12 GLY 37 HA3 0.00 0.04 0.28 -0.51 4.01 3.81 2ep2A12 GLU 38 H -0.01 0.01 0.01 -0.55 8.60 8.07 2ep2A12 GLU 38 HA -0.00 0.13 0.49 -0.75 4.29 4.15 2ep2A12 GLU 38 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2ep2A12 GLU 38 HB3 -0.01 -0.04 0.09 -0.04 1.99 2.00 2ep2A12 GLU 38 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.19 2ep2A12 GLU 38 HG3 -0.00 0.07 -0.08 -0.04 2.34 2.28 2ep2A12 LYS 39 H -0.00 0.29 0.27 -0.55 8.42 8.42 2ep2A12 LYS 39 HA -0.00 0.11 0.72 -0.75 4.32 4.40 2ep2A12 LYS 39 HB2 0.00 0.14 0.01 -0.04 1.87 1.98 2ep2A12 LYS 39 HB3 0.00 -0.13 0.06 -0.04 1.79 1.68 2ep2A12 LYS 39 HG2 0.00 -0.03 0.10 -0.04 1.46 1.49 2ep2A12 LYS 39 HG3 0.00 0.05 -0.39 -0.04 1.46 1.07 2ep2A12 LYS 39 HD2 0.00 0.05 -0.03 -0.04 1.69 1.66 2ep2A12 LYS 39 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2ep2A12 LYS 39 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2ep2A12 LYS 39 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2ep2A12 PRO 40 HA -0.00 0.08 0.44 -0.51 4.44 4.45 2ep2A12 PRO 40 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2ep2A12 PRO 40 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2ep2A12 PRO 40 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 2ep2A12 PRO 40 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2ep2A12 PRO 40 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 2ep2A12 PRO 40 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 2ep2A12 SER 41 H 0.00 0.07 -0.11 -0.55 8.46 7.87 2ep2A12 SER 41 HA 0.00 0.12 0.76 -0.75 4.49 4.62 2ep2A12 SER 41 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 2ep2A12 SER 41 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2ep2A12 GLY 42 H 0.00 0.14 0.18 -0.55 8.43 8.21 2ep2A12 GLY 42 HA2 0.00 0.26 0.85 -0.51 4.01 4.62 2ep2A12 GLY 42 HA3 0.00 0.05 0.22 -0.51 4.01 3.77 2ep2A12 PRO 43 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2ep2A12 PRO 43 HB2 0.00 -0.04 0.19 -0.04 2.28 2.39 2ep2A12 PRO 43 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2ep2A12 PRO 43 HG2 0.00 0.01 0.17 -0.04 2.03 2.17 2ep2A12 PRO 43 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 2ep2A12 PRO 43 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2ep2A12 PRO 43 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 2ep2A12 SER 44 H 0.00 0.36 0.25 -0.55 8.46 8.53 2ep2A12 SER 44 HA 0.00 0.14 0.63 -0.75 4.49 4.50 2ep2A12 SER 44 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2ep2A12 SER 44 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2ep2A12 SER 45 H 0.00 0.24 -0.69 -0.55 8.46 7.46 2ep2A12 SER 45 HA 0.00 0.04 0.29 -0.75 4.49 4.06 2ep2A12 SER 45 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 2ep2A12 SER 45 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2ep2A12 GLY 46 H 0.00 0.03 -0.29 -0.55 8.43 7.63 2ep2A12 GLY 46 HA2 0.00 0.16 0.18 -0.51 4.01 3.84 2ep2A12 GLY 46 HA3 0.00 0.07 0.20 -0.51 4.01 3.78