============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 6.503 -4.960 2.255 -99.200 -91.000 HIS 19 0.900 -5.565 4.195 0.060 -99.200 -91.000 PHE 22 1.000 4.731 3.272 5.389 -99.200 -91.000 TYR 24 0.840 13.485 -0.871 3.070 -99.200 -91.000 HIS 31 0.900 1.942 5.143 8.705 -99.200 -91.000 HIS 35 0.900 -3.417 4.791 10.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ep0A12 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.63 2ep0A12 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.58 2ep0A12 SER 2 H -0.00 0.10 0.03 -0.55 8.46 8.04 2ep0A12 SER 2 HA -0.01 -0.06 0.35 -0.75 4.49 4.02 2ep0A12 SER 2 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2ep0A12 SER 2 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 2ep0A12 SER 3 H -0.01 0.01 0.27 -0.55 8.46 8.18 2ep0A12 SER 3 HA -0.01 -0.02 0.39 -0.75 4.49 4.11 2ep0A12 SER 3 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.98 2ep0A12 SER 3 HB3 -0.01 0.08 0.04 -0.04 3.93 3.99 2ep0A12 GLY 4 H -0.01 0.02 0.14 -0.55 8.43 8.04 2ep0A12 GLY 4 HA2 -0.01 0.16 0.53 -0.51 4.01 4.18 2ep0A12 GLY 4 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 2ep0A12 SER 5 H -0.01 0.12 0.10 -0.55 8.46 8.12 2ep0A12 SER 5 HA -0.01 0.14 0.62 -0.75 4.49 4.49 2ep0A12 SER 5 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 2ep0A12 SER 5 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 2ep0A12 SER 6 H -0.01 0.28 0.13 -0.55 8.46 8.32 2ep0A12 SER 6 HA -0.01 0.11 0.83 -0.75 4.49 4.67 2ep0A12 SER 6 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 2ep0A12 SER 6 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.93 2ep0A12 GLY 7 H -0.01 0.13 0.13 -0.55 8.43 8.14 2ep0A12 GLY 7 HA2 -0.01 0.08 0.38 -0.51 4.01 3.96 2ep0A12 GLY 7 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.82 2ep0A12 THR 8 H -0.01 0.06 -0.05 -0.55 8.28 7.73 2ep0A12 THR 8 HA -0.01 0.13 0.83 -0.75 4.39 4.58 2ep0A12 THR 8 HB -0.01 0.02 0.05 -0.04 4.32 4.34 2ep0A12 THR 8 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 2ep0A12 GLY 9 H -0.02 0.08 0.02 -0.55 8.43 7.96 2ep0A12 GLY 9 HA2 -0.02 0.22 0.79 -0.51 4.01 4.49 2ep0A12 GLY 9 HA3 -0.03 0.01 0.33 -0.51 4.01 3.81 2ep0A12 GLU 10 H -0.04 0.19 0.05 -0.55 8.60 8.25 2ep0A12 GLU 10 HA -0.04 -0.01 0.43 -0.75 4.29 3.92 2ep0A12 GLU 10 HB2 -0.04 0.12 -0.39 -0.04 2.09 1.74 2ep0A12 GLU 10 HB3 -0.05 0.03 -0.08 -0.04 1.99 1.85 2ep0A12 GLU 10 HG2 -0.05 0.04 -0.09 -0.04 2.34 2.21 2ep0A12 GLU 10 HG3 -0.04 -0.06 0.10 -0.04 2.34 2.30 2ep0A12 LYS 11 H -0.04 0.08 0.03 -0.55 8.42 7.94 2ep0A12 LYS 11 HA -0.03 0.10 0.31 -0.75 4.32 3.95 2ep0A12 LYS 11 HB2 0.02 -0.11 -0.10 -0.04 1.87 1.63 2ep0A12 LYS 11 HB3 0.08 0.16 -0.64 -0.04 1.79 1.34 2ep0A12 LYS 11 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 2ep0A12 LYS 11 HG3 -0.03 -0.03 -0.24 -0.04 1.46 1.11 2ep0A12 LYS 11 HD2 0.02 -0.10 0.03 -0.04 1.69 1.60 2ep0A12 LYS 11 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.65 2ep0A12 LYS 11 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2ep0A12 LYS 11 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 2ep0A12 PRO 12 HA -0.23 0.13 0.41 -0.51 4.44 4.25 2ep0A12 PRO 12 HB2 -0.85 -0.01 0.06 -0.04 2.28 1.44 2ep0A12 PRO 12 HB3 -0.26 0.03 0.15 -0.04 2.02 1.90 2ep0A12 PRO 12 HG2 -0.14 0.07 0.01 -0.04 2.03 1.93 2ep0A12 PRO 12 HG3 -0.11 0.03 0.13 -0.04 2.03 2.04 2ep0A12 PRO 12 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2ep0A12 PRO 12 HD3 -0.08 0.13 0.21 -0.04 3.65 3.86 2ep0A12 TYR 13 H 0.05 0.04 -0.70 -0.55 8.29 7.13 2ep0A12 TYR 13 HA 0.05 0.18 0.81 -0.75 4.56 4.85 2ep0A12 TYR 13 HB2 0.15 0.22 -0.02 -0.04 3.06 3.37 2ep0A12 TYR 13 HB3 0.08 -0.04 -0.01 -0.04 2.98 2.97 2ep0A12 TYR 13 HD2 0.03 0.15 -0.24 -0.04 7.15 7.06 2ep0A12 TYR 13 HE2 -0.01 0.07 0.03 -0.04 6.85 6.90 2ep0A12 LYS 14 H 0.10 0.28 -0.02 -0.55 8.42 8.23 2ep0A12 LYS 14 HA 0.22 0.34 0.88 -0.75 4.32 5.01 2ep0A12 LYS 14 HB2 0.00 -0.08 -0.21 -0.04 1.87 1.54 2ep0A12 LYS 14 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2ep0A12 LYS 14 HG2 -0.03 0.26 -0.37 -0.04 1.46 1.28 2ep0A12 LYS 14 HG3 0.01 -0.21 -0.81 -0.04 1.46 0.42 2ep0A12 LYS 14 HD2 -0.04 0.12 -0.20 -0.04 1.69 1.53 2ep0A12 LYS 14 HD3 -0.05 -0.06 -0.15 -0.04 1.68 1.38 2ep0A12 LYS 14 HE2 -0.13 0.01 -0.07 -0.04 2.99 2.76 2ep0A12 LYS 14 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.72 2ep0A12 CYS 15 H 0.28 0.64 0.14 -0.55 8.50 9.02 2ep0A12 CYS 15 HA 0.19 0.11 0.36 -0.75 4.58 4.48 2ep0A12 CYS 15 HB2 0.35 0.25 0.24 -0.04 2.97 3.77 2ep0A12 CYS 15 HB3 0.25 -0.35 0.11 -0.04 2.97 2.94 2ep0A12 ASP 16 H 0.10 0.14 0.21 -0.55 8.40 8.30 2ep0A12 ASP 16 HA 0.08 0.29 0.88 -0.75 4.63 5.12 2ep0A12 ASP 16 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 2ep0A12 ASP 16 HB3 0.04 0.05 0.16 -0.04 2.70 2.92 2ep0A12 VAL 17 H 0.05 -0.21 0.06 -0.55 8.24 7.60 2ep0A12 VAL 17 HA -0.05 0.32 0.94 -0.75 4.13 4.60 2ep0A12 VAL 17 HB -0.21 0.10 0.03 -0.04 2.12 1.99 2ep0A12 VAL 17 HG13 -0.57 -0.05 0.09 -0.04 0.97 0.40 2ep0A12 VAL 17 HG23 -0.41 0.03 -0.14 -0.04 0.95 0.39 2ep0A12 CYS 18 H 0.10 -0.21 0.08 -0.55 8.50 7.92 2ep0A12 CYS 18 HA 0.02 0.32 0.84 -0.75 4.58 5.02 2ep0A12 CYS 18 HB2 0.19 0.08 0.06 -0.04 2.97 3.27 2ep0A12 CYS 18 HB3 0.34 0.03 -0.07 -0.04 2.97 3.22 2ep0A12 HIS 19 H 0.27 -0.19 -0.26 -0.55 8.41 7.69 2ep0A12 HIS 19 HA 0.04 0.30 0.15 -0.75 4.63 4.36 2ep0A12 HIS 19 HB2 0.02 0.26 -0.14 -0.04 3.26 3.36 2ep0A12 HIS 19 HB3 0.00 -0.03 0.15 -0.04 3.20 3.28 2ep0A12 HIS 19 HD2 0.02 -0.17 -0.41 -0.04 6.97 6.35 2ep0A12 HIS 19 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2ep0A12 LYS 20 H 0.17 -0.10 -0.04 -0.55 8.42 7.89 2ep0A12 LYS 20 HA -0.12 0.24 0.85 -0.75 4.32 4.53 2ep0A12 LYS 20 HB2 0.07 -0.16 0.11 -0.04 1.87 1.84 2ep0A12 LYS 20 HB3 -0.54 0.11 0.01 -0.04 1.79 1.34 2ep0A12 LYS 20 HG2 0.05 0.11 -0.23 -0.04 1.46 1.35 2ep0A12 LYS 20 HG3 0.09 -0.01 -0.05 -0.04 1.46 1.44 2ep0A12 LYS 20 HD2 -0.23 0.03 0.05 -0.04 1.69 1.49 2ep0A12 LYS 20 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.62 2ep0A12 LYS 20 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 2ep0A12 LYS 20 HE3 -0.36 -0.01 -0.03 -0.04 2.99 2.55 2ep0A12 SER 21 H -0.21 0.22 0.14 -0.55 8.46 8.06 2ep0A12 SER 21 HA -0.05 0.07 0.42 -0.75 4.49 4.17 2ep0A12 SER 21 HB2 -0.08 -0.13 0.05 -0.04 3.95 3.75 2ep0A12 SER 21 HB3 -0.09 0.09 0.09 -0.04 3.93 3.98 2ep0A12 PHE 22 H 0.12 0.21 0.06 -0.55 8.34 8.18 2ep0A12 PHE 22 HA 0.07 0.03 0.72 -0.75 4.62 4.68 2ep0A12 PHE 22 HB2 0.12 0.17 0.16 -0.04 3.15 3.56 2ep0A12 PHE 22 HB3 0.09 -0.09 0.10 -0.04 3.06 3.12 2ep0A12 PHE 22 HD2 0.02 -0.04 -0.05 -0.04 7.28 7.17 2ep0A12 PHE 22 HE2 -0.18 -0.11 -0.00 -0.04 7.38 7.05 2ep0A12 PHE 22 HZ -1.12 -0.04 -0.04 -0.04 7.32 6.08 2ep0A12 ARG 23 H 0.17 0.21 0.11 -0.55 8.46 8.39 2ep0A12 ARG 23 HA 0.04 0.02 0.41 -0.75 4.34 4.05 2ep0A12 ARG 23 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2ep0A12 ARG 23 HB3 0.26 -0.02 0.11 -0.04 1.80 2.11 2ep0A12 ARG 23 HG2 -1.12 -0.01 -0.17 -0.04 1.67 0.33 2ep0A12 ARG 23 HG3 -0.26 0.02 0.11 -0.04 1.67 1.50 2ep0A12 ARG 23 HD2 0.16 0.00 0.01 -0.04 3.22 3.35 2ep0A12 ARG 23 HD3 -0.11 0.02 0.00 -0.04 3.22 3.10 2ep0A12 TYR 24 H 0.42 0.02 -0.46 -0.55 8.29 7.72 2ep0A12 TYR 24 HA 0.05 0.25 0.97 -0.75 4.56 5.08 2ep0A12 TYR 24 HB2 -0.00 -0.09 0.03 -0.04 3.06 2.96 2ep0A12 TYR 24 HB3 -0.07 -0.04 0.07 -0.04 2.98 2.90 2ep0A12 TYR 24 HD2 0.04 -0.06 -0.02 -0.04 7.15 7.07 2ep0A12 TYR 24 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 2ep0A12 GLY 25 H -0.75 0.22 0.15 -0.55 8.43 7.50 2ep0A12 GLY 25 HA2 -0.92 0.14 0.41 -0.51 4.01 3.13 2ep0A12 GLY 25 HA3 -1.15 0.11 0.32 -0.51 4.01 2.78 2ep0A12 SER 26 H -0.18 0.09 -0.09 -0.55 8.46 7.74 2ep0A12 SER 26 HA -0.11 0.10 0.34 -0.75 4.49 4.06 2ep0A12 SER 26 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.85 2ep0A12 SER 26 HB3 -0.07 0.08 -0.05 -0.04 3.93 3.85 2ep0A12 SER 27 H -0.05 0.03 -0.37 -0.55 8.46 7.52 2ep0A12 SER 27 HA -0.09 0.07 0.29 -0.75 4.49 4.00 2ep0A12 SER 27 HB2 0.15 0.11 0.07 -0.04 3.95 4.24 2ep0A12 SER 27 HB3 0.15 0.06 -0.01 -0.04 3.93 4.09 2ep0A12 LEU 28 H -0.28 0.31 -0.26 -0.55 8.37 7.60 2ep0A12 LEU 28 HA -1.90 0.04 0.30 -0.75 4.35 2.04 2ep0A12 LEU 28 HB2 -0.02 0.11 -0.01 -0.04 1.64 1.68 2ep0A12 LEU 28 HB3 -0.13 0.19 0.16 -0.04 1.64 1.83 2ep0A12 LEU 28 HG -0.02 -0.01 -0.31 -0.04 1.64 1.26 2ep0A12 LEU 28 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 2ep0A12 LEU 28 HD23 0.16 0.00 -0.22 -0.04 0.89 0.78 2ep0A12 THR 29 H -0.16 0.43 -0.06 -0.55 8.28 7.93 2ep0A12 THR 29 HA -0.04 -0.01 0.37 -0.75 4.39 3.95 2ep0A12 THR 29 HB -0.08 0.08 0.14 -0.04 4.32 4.42 2ep0A12 THR 29 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.01 2ep0A12 VAL 30 H -0.12 0.59 -0.09 -0.55 8.24 8.07 2ep0A12 VAL 30 HA -0.06 -0.01 0.33 -0.75 4.13 3.65 2ep0A12 VAL 30 HB -0.08 0.10 0.07 -0.04 2.12 2.17 2ep0A12 VAL 30 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.87 2ep0A12 VAL 30 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 2ep0A12 HIS 31 H -0.12 0.41 -0.75 -0.55 8.41 7.41 2ep0A12 HIS 31 HA -0.07 0.08 0.73 -0.75 4.63 4.62 2ep0A12 HIS 31 HB2 -0.04 -0.06 0.06 -0.04 3.26 3.19 2ep0A12 HIS 31 HB3 -0.57 0.23 0.25 -0.04 3.20 3.07 2ep0A12 HIS 31 HD2 0.11 -0.02 -0.04 -0.04 6.97 6.98 2ep0A12 HIS 31 HE1 0.14 0.02 -0.04 -0.04 7.75 7.82 2ep0A12 GLN 32 H 0.04 0.69 0.25 -0.55 8.47 8.91 2ep0A12 GLN 32 HA 0.02 -0.07 0.39 -0.75 4.36 3.95 2ep0A12 GLN 32 HB2 0.04 0.14 0.08 -0.04 2.15 2.37 2ep0A12 GLN 32 HB3 0.15 -0.06 0.10 -0.04 2.02 2.17 2ep0A12 GLN 32 HG2 0.34 -0.14 0.07 -0.04 2.40 2.62 2ep0A12 GLN 32 HG3 0.08 0.26 -0.13 -0.04 2.39 2.56 2ep0A12 GLN 32 HE21 0.16 -0.16 0.07 -0.04 6.97 7.00 2ep0A12 GLN 32 HE22 0.08 0.06 0.01 -0.04 7.69 7.80 2ep0A12 ARG 33 H -0.11 0.25 -1.09 -0.55 8.46 6.97 2ep0A12 ARG 33 HA -0.05 0.02 0.26 -0.75 4.34 3.82 2ep0A12 ARG 33 HB2 -0.09 0.11 0.01 -0.04 1.90 1.89 2ep0A12 ARG 33 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.66 2ep0A12 ARG 33 HG2 -0.04 -0.07 -0.03 -0.04 1.67 1.49 2ep0A12 ARG 33 HG3 -0.06 0.09 -0.07 -0.04 1.67 1.59 2ep0A12 ARG 33 HD2 -0.04 0.16 0.11 -0.04 3.22 3.40 2ep0A12 ARG 33 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 2ep0A12 ILE 34 H -0.28 0.57 -0.26 -0.55 8.25 7.73 2ep0A12 ILE 34 HA -0.12 0.07 0.43 -0.75 4.18 3.80 2ep0A12 ILE 34 HB -0.18 -0.03 0.09 -0.04 1.89 1.73 2ep0A12 ILE 34 HG12 -0.61 0.03 -0.48 -0.04 1.49 0.39 2ep0A12 ILE 34 HG13 -0.44 -0.04 -0.05 -0.04 1.21 0.63 2ep0A12 ILE 34 HG23 -0.24 0.09 0.09 -0.04 0.93 0.84 2ep0A12 ILE 34 HD13 -1.20 -0.08 -0.01 -0.04 0.88 -0.45 2ep0A12 HIS 35 H -0.24 0.41 -0.22 -0.55 8.41 7.81 2ep0A12 HIS 35 HA -0.02 0.07 0.54 -0.75 4.63 4.46 2ep0A12 HIS 35 HB2 -0.02 0.16 0.16 -0.04 3.26 3.52 2ep0A12 HIS 35 HB3 0.01 -0.03 0.09 -0.04 3.20 3.22 2ep0A12 HIS 35 HD2 0.07 -0.06 0.08 -0.04 6.97 7.02 2ep0A12 HIS 35 HE1 0.07 0.05 -0.09 -0.04 7.75 7.74 2ep0A12 THR 36 H 0.00 0.33 -0.45 -0.55 8.28 7.62 2ep0A12 THR 36 HA 0.03 0.15 0.73 -0.75 4.39 4.55 2ep0A12 THR 36 HB 0.03 -0.07 -0.05 -0.04 4.32 4.18 2ep0A12 THR 36 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 2ep0A12 GLY 37 H 0.00 0.20 -0.55 -0.55 8.43 7.54 2ep0A12 GLY 37 HA2 -0.02 0.08 0.51 -0.51 4.01 4.08 2ep0A12 GLY 37 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.82 2ep0A12 GLU 38 H 0.00 0.21 0.09 -0.55 8.60 8.35 2ep0A12 GLU 38 HA 0.00 0.17 0.76 -0.75 4.29 4.46 2ep0A12 GLU 38 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 2ep0A12 GLU 38 HB3 -0.00 0.05 -0.14 -0.04 1.99 1.86 2ep0A12 GLU 38 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2ep0A12 GLU 38 HG3 0.00 0.02 -0.14 -0.04 2.34 2.18 2ep0A12 LYS 39 H 0.00 0.17 0.11 -0.55 8.42 8.15 2ep0A12 LYS 39 HA 0.01 0.27 0.98 -0.75 4.32 4.83 2ep0A12 LYS 39 HB2 0.01 -0.00 -0.08 -0.04 1.87 1.76 2ep0A12 LYS 39 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2ep0A12 LYS 39 HG2 0.01 0.06 -0.21 -0.04 1.46 1.27 2ep0A12 LYS 39 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 2ep0A12 LYS 39 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2ep0A12 LYS 39 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2ep0A12 LYS 39 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2ep0A12 LYS 39 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 2ep0A12 PRO 40 HA 0.00 -0.00 0.46 -0.51 4.44 4.39 2ep0A12 PRO 40 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 2ep0A12 PRO 40 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 2ep0A12 PRO 40 HG2 0.00 0.26 0.30 -0.04 2.03 2.55 2ep0A12 PRO 40 HG3 0.01 0.00 0.22 -0.04 2.03 2.21 2ep0A12 PRO 40 HD2 0.01 0.08 0.28 -0.04 3.68 4.01 2ep0A12 PRO 40 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2ep0A12 SER 41 H 0.00 0.19 0.22 -0.55 8.46 8.32 2ep0A12 SER 41 HA 0.00 0.14 0.51 -0.75 4.49 4.39 2ep0A12 SER 41 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2ep0A12 SER 41 HB3 0.00 -0.02 0.20 -0.04 3.93 4.08 2ep0A12 GLY 42 H 0.00 0.43 -0.80 -0.55 8.43 7.51 2ep0A12 GLY 42 HA2 0.00 0.18 0.80 -0.51 4.01 4.49 2ep0A12 GLY 42 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 2ep0A12 PRO 43 HA 0.00 0.10 0.38 -0.51 4.44 4.41 2ep0A12 PRO 43 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2ep0A12 PRO 43 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2ep0A12 PRO 43 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 2ep0A12 PRO 43 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2ep0A12 PRO 43 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2ep0A12 PRO 43 HD3 0.00 0.15 0.18 -0.04 3.65 3.95 2ep0A12 SER 44 H 0.00 0.10 -0.74 -0.55 8.46 7.28 2ep0A12 SER 44 HA 0.00 0.13 0.64 -0.75 4.49 4.51 2ep0A12 SER 44 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2ep0A12 SER 44 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 2ep0A12 SER 45 H 0.00 0.13 0.12 -0.55 8.46 8.16 2ep0A12 SER 45 HA 0.00 0.02 0.33 -0.75 4.49 4.10 2ep0A12 SER 45 HB2 0.00 -0.08 -0.11 -0.04 3.95 3.72 2ep0A12 SER 45 HB3 0.00 0.23 0.23 -0.04 3.93 4.35 2ep0A12 GLY 46 H 0.00 0.01 -0.17 -0.55 8.43 7.72 2ep0A12 GLY 46 HA2 0.00 0.25 0.64 -0.51 4.01 4.40 2ep0A12 GLY 46 HA3 0.00 0.14 0.04 -0.51 4.01 3.69