============================================================================= 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 9.981 1.518 5.592 -99.200 -91.000 HIS 16 0.900 -0.489 -5.155 8.317 -99.200 -91.000 PHE 22 1.000 2.899 2.714 1.183 -99.200 -91.000 TYR 26 0.840 6.667 9.885 4.692 -99.200 -91.000 HIS 31 0.900 -2.326 2.526 1.289 -99.200 -91.000 HIS 35 0.900 -6.095 -0.837 4.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emyA12 GLY 1 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2emyA12 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.63 2emyA12 SER 2 H -0.00 0.13 0.08 -0.55 8.46 8.12 2emyA12 SER 2 HA 0.00 -0.01 0.31 -0.75 4.49 4.03 2emyA12 SER 2 HB2 0.00 -0.04 -0.09 -0.04 3.95 3.78 2emyA12 SER 2 HB3 0.00 0.26 0.15 -0.04 3.93 4.30 2emyA12 SER 3 H -0.00 0.12 -0.14 -0.55 8.46 7.89 2emyA12 SER 3 HA 0.00 0.03 0.49 -0.75 4.49 4.26 2emyA12 SER 3 HB2 0.00 0.22 -0.12 -0.04 3.95 4.01 2emyA12 SER 3 HB3 0.00 -0.03 -0.16 -0.04 3.93 3.70 2emyA12 GLY 4 H 0.00 0.13 0.04 -0.55 8.43 8.05 2emyA12 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.81 2emyA12 GLY 4 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 2emyA12 SER 5 H -0.00 0.05 0.14 -0.55 8.46 8.09 2emyA12 SER 5 HA -0.01 0.25 0.78 -0.75 4.49 4.75 2emyA12 SER 5 HB2 -0.01 0.05 0.05 -0.04 3.95 4.01 2emyA12 SER 5 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.97 2emyA12 SER 6 H -0.01 0.03 0.15 -0.55 8.46 8.08 2emyA12 SER 6 HA -0.01 0.02 0.32 -0.75 4.49 4.07 2emyA12 SER 6 HB2 -0.01 0.22 -0.23 -0.04 3.95 3.90 2emyA12 SER 6 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.07 2emyA12 GLY 7 H -0.01 0.02 -0.16 -0.55 8.43 7.74 2emyA12 GLY 7 HA2 -0.01 0.25 0.92 -0.51 4.01 4.66 2emyA12 GLY 7 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71 2emyA12 THR 8 H -0.01 0.20 0.06 -0.55 8.28 7.98 2emyA12 THR 8 HA -0.01 0.16 0.52 -0.75 4.39 4.31 2emyA12 THR 8 HB -0.01 0.02 0.09 -0.04 4.32 4.38 2emyA12 THR 8 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 2emyA12 GLY 9 H -0.01 0.39 -0.71 -0.55 8.43 7.55 2emyA12 GLY 9 HA2 -0.01 0.18 0.83 -0.51 4.01 4.51 2emyA12 GLY 9 HA3 -0.01 0.01 0.15 -0.51 4.01 3.64 2emyA12 GLU 10 H -0.00 0.17 0.02 -0.55 8.60 8.25 2emyA12 GLU 10 HA -0.01 0.20 0.86 -0.75 4.29 4.59 2emyA12 GLU 10 HB2 0.01 -0.02 0.21 -0.04 2.09 2.25 2emyA12 GLU 10 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2emyA12 GLU 10 HG2 -0.00 -0.02 -0.24 -0.04 2.34 2.04 2emyA12 GLU 10 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 2emyA12 ASN 11 H -0.01 0.26 -0.20 -0.55 8.53 8.04 2emyA12 ASN 11 HA 0.05 0.35 0.92 -0.75 4.76 5.33 2emyA12 ASN 11 HB2 0.04 -0.03 0.03 -0.04 2.88 2.87 2emyA12 ASN 11 HB3 0.00 -0.01 -0.23 -0.04 2.79 2.52 2emyA12 ASN 11 HD21 -0.02 -0.02 -0.29 -0.04 7.03 6.66 2emyA12 ASN 11 HD22 -0.02 0.02 -0.17 -0.04 7.74 7.53 2emyA12 PRO 12 HA -0.17 0.07 0.38 -0.51 4.44 4.22 2emyA12 PRO 12 HB2 -0.68 -0.01 0.04 -0.04 2.28 1.58 2emyA12 PRO 12 HB3 -0.22 0.00 0.08 -0.04 2.02 1.84 2emyA12 PRO 12 HG2 -0.50 0.06 -0.00 -0.04 2.03 1.54 2emyA12 PRO 12 HG3 -0.12 -0.00 0.06 -0.04 2.03 1.93 2emyA12 PRO 12 HD2 0.07 0.31 0.28 -0.04 3.68 4.30 2emyA12 PRO 12 HD3 -0.03 0.03 -0.26 -0.04 3.65 3.35 2emyA12 TYR 13 H 0.06 0.23 -0.65 -0.55 8.29 7.38 2emyA12 TYR 13 HA 0.04 0.17 0.89 -0.75 4.56 4.91 2emyA12 TYR 13 HB2 0.11 0.01 -0.13 -0.04 3.06 3.01 2emyA12 TYR 13 HB3 0.00 -0.03 -0.09 -0.04 2.98 2.82 2emyA12 TYR 13 HD2 0.03 0.14 -0.42 -0.04 7.15 6.86 2emyA12 TYR 13 HE2 0.02 0.12 0.05 -0.04 6.85 7.01 2emyA12 GLU 14 H 0.12 0.23 0.05 -0.55 8.60 8.45 2emyA12 GLU 14 HA 0.24 0.24 1.02 -0.75 4.29 5.03 2emyA12 GLU 14 HB2 0.06 -0.05 -0.00 -0.04 2.09 2.06 2emyA12 GLU 14 HB3 0.09 0.02 -0.16 -0.04 1.99 1.89 2emyA12 GLU 14 HG2 0.03 0.17 -0.11 -0.04 2.34 2.40 2emyA12 GLU 14 HG3 0.06 -0.08 -0.14 -0.04 2.34 2.14 2emyA12 CYS 15 H 0.25 0.54 0.05 -0.55 8.50 8.79 2emyA12 CYS 15 HA 0.23 0.12 0.60 -0.75 4.58 4.78 2emyA12 CYS 15 HB2 0.44 0.13 0.08 -0.04 2.97 3.58 2emyA12 CYS 15 HB3 0.24 -0.41 0.32 -0.04 2.97 3.09 2emyA12 HIS 16 H 0.37 0.27 0.21 -0.55 8.41 8.72 2emyA12 HIS 16 HA 0.02 0.14 0.32 -0.75 4.63 4.35 2emyA12 HIS 16 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 2emyA12 HIS 16 HB3 0.01 0.04 0.09 -0.04 3.20 3.30 2emyA12 HIS 16 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 2emyA12 HIS 16 HE1 -0.03 0.00 -0.03 -0.04 7.75 7.65 2emyA12 GLU 17 H -0.03 -0.14 -0.59 -0.55 8.60 7.29 2emyA12 GLU 17 HA -0.40 0.18 0.52 -0.75 4.29 3.83 2emyA12 GLU 17 HB2 -0.73 -0.10 0.02 -0.04 2.09 1.24 2emyA12 GLU 17 HB3 -1.03 0.11 0.01 -0.04 1.99 1.03 2emyA12 GLU 17 HG2 -0.59 0.05 -0.06 -0.04 2.34 1.70 2emyA12 GLU 17 HG3 -0.16 -0.13 0.01 -0.04 2.34 2.01 2emyA12 CYS 18 H 0.05 -0.15 -0.06 -0.55 8.50 7.80 2emyA12 CYS 18 HA 0.06 0.29 0.91 -0.75 4.58 5.09 2emyA12 CYS 18 HB2 0.14 0.06 -0.01 -0.04 2.97 3.12 2emyA12 CYS 18 HB3 0.32 0.05 -0.08 -0.04 2.97 3.22 2emyA12 GLY 19 H 0.11 -0.18 0.28 -0.55 8.43 8.10 2emyA12 GLY 19 HA2 0.06 0.08 0.27 -0.51 4.01 3.91 2emyA12 GLY 19 HA3 0.03 0.22 0.91 -0.51 4.01 4.67 2emyA12 LYS 20 H 0.10 -0.18 0.25 -0.55 8.42 8.03 2emyA12 LYS 20 HA -0.13 0.18 0.47 -0.75 4.32 4.09 2emyA12 LYS 20 HB2 -0.13 -0.02 0.15 -0.04 1.87 1.83 2emyA12 LYS 20 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.67 2emyA12 LYS 20 HG2 -0.83 0.02 0.13 -0.04 1.46 0.74 2emyA12 LYS 20 HG3 -0.31 0.06 0.09 -0.04 1.46 1.25 2emyA12 LYS 20 HD2 -1.10 -0.02 0.02 -0.04 1.69 0.54 2emyA12 LYS 20 HD3 -0.75 0.02 0.01 -0.04 1.68 0.92 2emyA12 LYS 20 HE2 -0.29 0.02 0.04 -0.04 2.99 2.71 2emyA12 LYS 20 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 2emyA12 ALA 21 H -0.47 0.21 0.21 -0.55 8.40 7.80 2emyA12 ALA 21 HA 0.05 0.25 0.97 -0.75 4.34 4.85 2emyA12 ALA 21 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.27 2emyA12 PHE 22 H 0.29 0.77 0.28 -0.55 8.34 9.13 2emyA12 PHE 22 HA -0.02 0.15 0.85 -0.75 4.62 4.84 2emyA12 PHE 22 HB2 -0.00 0.10 -0.14 -0.04 3.15 3.07 2emyA12 PHE 22 HB3 -0.10 -0.16 -0.03 -0.04 3.06 2.72 2emyA12 PHE 22 HD2 -0.06 0.14 -0.19 -0.04 7.28 7.13 2emyA12 PHE 22 HE2 -0.07 -0.07 -0.10 -0.04 7.38 7.10 2emyA12 PHE 22 HZ -0.63 -0.04 -0.01 -0.04 7.32 6.61 2emyA12 SER 23 H 0.13 0.10 0.16 -0.55 8.46 8.31 2emyA12 SER 23 HA 0.15 0.26 0.66 -0.75 4.49 4.80 2emyA12 SER 23 HB2 0.07 0.01 0.17 -0.04 3.95 4.16 2emyA12 SER 23 HB3 0.10 -0.08 0.12 -0.04 3.93 4.03 2emyA12 ARG 24 H 0.06 0.00 0.08 -0.55 8.46 8.05 2emyA12 ARG 24 HA 0.10 0.31 0.86 -0.75 4.34 4.86 2emyA12 ARG 24 HB2 0.13 -0.19 0.02 -0.04 1.90 1.81 2emyA12 ARG 24 HB3 0.09 0.02 0.14 -0.04 1.80 2.00 2emyA12 ARG 24 HG2 0.14 0.11 -0.17 -0.04 1.67 1.70 2emyA12 ARG 24 HG3 0.17 -0.02 0.04 -0.04 1.67 1.82 2emyA12 ARG 24 HD2 0.30 0.01 0.01 -0.04 3.22 3.50 2emyA12 ARG 24 HD3 0.14 -0.00 0.03 -0.04 3.22 3.34 2emyA12 LYS 25 H -0.74 0.21 0.13 -0.55 8.42 7.46 2emyA12 LYS 25 HA -1.38 0.16 0.36 -0.75 4.32 2.72 2emyA12 LYS 25 HB2 -0.55 0.11 0.11 -0.04 1.87 1.50 2emyA12 LYS 25 HB3 -0.27 -0.06 0.16 -0.04 1.79 1.58 2emyA12 LYS 25 HG2 -0.07 0.05 -0.03 -0.04 1.46 1.36 2emyA12 LYS 25 HG3 -0.18 -0.07 -0.23 -0.04 1.46 0.95 2emyA12 LYS 25 HD2 0.10 -0.00 0.02 -0.04 1.69 1.76 2emyA12 LYS 25 HD3 0.15 0.05 0.01 -0.04 1.68 1.85 2emyA12 LYS 25 HE2 0.05 0.06 -0.00 -0.04 2.99 3.05 2emyA12 LYS 25 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2emyA12 TYR 26 H -0.03 0.14 -0.01 -0.55 8.29 7.84 2emyA12 TYR 26 HA -0.15 0.09 0.38 -0.75 4.56 4.13 2emyA12 TYR 26 HB2 -0.08 0.09 0.06 -0.04 3.06 3.09 2emyA12 TYR 26 HB3 -0.11 0.02 0.12 -0.04 2.98 2.97 2emyA12 TYR 26 HD2 -0.07 -0.03 -0.08 -0.04 7.15 6.92 2emyA12 TYR 26 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.81 2emyA12 GLN 27 H -0.90 0.02 -0.43 -0.55 8.47 6.61 2emyA12 GLN 27 HA -0.88 0.07 0.28 -0.75 4.36 3.08 2emyA12 GLN 27 HB2 -0.21 0.22 0.03 -0.04 2.15 2.15 2emyA12 GLN 27 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2emyA12 GLN 27 HG2 -0.84 0.08 0.05 -0.04 2.40 1.65 2emyA12 GLN 27 HG3 -0.44 -0.09 0.06 -0.04 2.39 1.88 2emyA12 GLN 27 HE21 0.20 0.03 0.04 -0.04 6.97 7.20 2emyA12 GLN 27 HE22 0.09 0.07 0.06 -0.04 7.69 7.86 2emyA12 LEU 28 H -0.56 0.38 -0.76 -0.55 8.37 6.88 2emyA12 LEU 28 HA -2.69 0.09 0.56 -0.75 4.35 1.56 2emyA12 LEU 28 HB2 -0.58 0.02 -0.15 -0.04 1.64 0.89 2emyA12 LEU 28 HB3 -0.38 0.26 0.12 -0.04 1.64 1.60 2emyA12 LEU 28 HG -0.18 0.01 -0.33 -0.04 1.64 1.10 2emyA12 LEU 28 HD13 -0.23 -0.04 -0.15 -0.04 0.93 0.46 2emyA12 LEU 28 HD23 0.07 0.01 -0.31 -0.04 0.89 0.61 2emyA12 ILE 29 H -0.30 0.37 0.10 -0.55 8.25 7.87 2emyA12 ILE 29 HA -0.09 0.02 0.38 -0.75 4.18 3.73 2emyA12 ILE 29 HB -0.07 0.02 0.21 -0.04 1.89 2.00 2emyA12 ILE 29 HG12 -0.04 0.02 -0.00 -0.04 1.49 1.42 2emyA12 ILE 29 HG13 -0.05 0.01 0.03 -0.04 1.21 1.15 2emyA12 ILE 29 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2emyA12 ILE 29 HD13 -0.11 -0.04 -0.14 -0.04 0.88 0.55 2emyA12 SER 30 H -0.14 0.56 -0.13 -0.55 8.46 8.20 2emyA12 SER 30 HA -0.01 0.03 0.31 -0.75 4.49 4.07 2emyA12 SER 30 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 2emyA12 SER 30 HB3 -0.06 0.08 -0.03 -0.04 3.93 3.87 2emyA12 HIS 31 H -0.08 0.23 -0.63 -0.55 8.41 7.38 2emyA12 HIS 31 HA 0.05 0.06 0.50 -0.75 4.63 4.49 2emyA12 HIS 31 HB2 0.31 0.03 0.11 -0.04 3.26 3.67 2emyA12 HIS 31 HB3 -0.13 0.19 0.20 -0.04 3.20 3.42 2emyA12 HIS 31 HD2 0.30 -0.06 -0.10 -0.04 6.97 7.06 2emyA12 HIS 31 HE1 0.06 0.04 -0.01 -0.04 7.75 7.79 2emyA12 GLN 32 H 0.02 0.53 0.05 -0.55 8.47 8.54 2emyA12 GLN 32 HA 0.16 -0.05 0.36 -0.75 4.36 4.08 2emyA12 GLN 32 HB2 0.01 0.15 0.12 -0.04 2.15 2.39 2emyA12 GLN 32 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 2emyA12 GLN 32 HG2 0.13 -0.12 0.03 -0.04 2.40 2.41 2emyA12 GLN 32 HG3 -0.02 0.14 -0.08 -0.04 2.39 2.39 2emyA12 GLN 32 HE21 0.18 -0.14 0.01 -0.04 6.97 6.98 2emyA12 GLN 32 HE22 0.12 0.04 -0.01 -0.04 7.69 7.80 2emyA12 ARG 33 H -0.02 0.39 -0.53 -0.55 8.46 7.74 2emyA12 ARG 33 HA -0.01 -0.04 0.30 -0.75 4.34 3.85 2emyA12 ARG 33 HB2 -0.03 0.19 0.08 -0.04 1.90 2.10 2emyA12 ARG 33 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 2emyA12 ARG 33 HG2 -0.01 0.14 0.02 -0.04 1.67 1.78 2emyA12 ARG 33 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 2emyA12 ARG 33 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 2emyA12 ARG 33 HD3 -0.00 0.01 0.00 -0.04 3.22 3.18 2emyA12 THR 34 H -0.13 0.45 -0.25 -0.55 8.28 7.79 2emyA12 THR 34 HA -0.10 0.00 0.37 -0.75 4.39 3.92 2emyA12 THR 34 HB -0.19 -0.05 0.07 -0.04 4.32 4.11 2emyA12 THR 34 HG23 -0.13 -0.04 0.11 -0.04 1.22 1.11 2emyA12 HIS 35 H -0.09 0.33 -0.22 -0.55 8.41 7.89 2emyA12 HIS 35 HA -0.05 0.01 0.47 -0.75 4.63 4.31 2emyA12 HIS 35 HB2 -0.05 0.14 0.20 -0.04 3.26 3.50 2emyA12 HIS 35 HB3 -0.04 -0.06 -0.02 -0.04 3.20 3.04 2emyA12 HIS 35 HD2 -0.10 -0.04 -0.04 -0.04 6.97 6.74 2emyA12 HIS 35 HE1 0.02 0.06 -0.15 -0.04 7.75 7.63 2emyA12 ALA 36 H 0.04 0.28 -0.13 -0.55 8.40 8.05 2emyA12 ALA 36 HA 0.03 -0.05 0.30 -0.75 4.34 3.86 2emyA12 ALA 36 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2emyA12 GLY 37 H 0.01 0.14 0.18 -0.55 8.43 8.21 2emyA12 GLY 37 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 2emyA12 GLY 37 HA3 0.00 0.21 0.69 -0.51 4.01 4.40 2emyA12 GLU 38 H 0.00 0.16 0.12 -0.55 8.60 8.34 2emyA12 GLU 38 HA 0.00 0.09 0.65 -0.75 4.29 4.28 2emyA12 GLU 38 HB2 0.00 0.02 0.05 -0.04 2.09 2.11 2emyA12 GLU 38 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.04 2emyA12 GLU 38 HG2 -0.00 -0.01 0.21 -0.04 2.34 2.50 2emyA12 GLU 38 HG3 0.00 0.02 0.15 -0.04 2.34 2.47 2emyA12 LYS 39 H 0.00 0.32 0.31 -0.55 8.42 8.50 2emyA12 LYS 39 HA 0.00 0.18 0.76 -0.75 4.32 4.51 2emyA12 LYS 39 HB2 0.01 0.07 -0.06 -0.04 1.87 1.84 2emyA12 LYS 39 HB3 0.00 -0.12 0.05 -0.04 1.79 1.68 2emyA12 LYS 39 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 2emyA12 LYS 39 HG3 0.01 0.12 -0.37 -0.04 1.46 1.18 2emyA12 LYS 39 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 2emyA12 LYS 39 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2emyA12 LYS 39 HE2 0.01 -0.06 -0.13 -0.04 2.99 2.77 2emyA12 LYS 39 HE3 0.02 0.01 -0.15 -0.04 2.99 2.84 2emyA12 PRO 40 HA 0.00 0.08 0.38 -0.51 4.44 4.40 2emyA12 PRO 40 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2emyA12 PRO 40 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2emyA12 PRO 40 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2emyA12 PRO 40 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2emyA12 PRO 40 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 2emyA12 PRO 40 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2emyA12 SER 41 H 0.00 -0.02 -0.83 -0.55 8.46 7.07 2emyA12 SER 41 HA 0.00 0.06 0.70 -0.75 4.49 4.49 2emyA12 SER 41 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2emyA12 SER 41 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 2emyA12 GLY 42 H 0.00 0.07 0.16 -0.55 8.43 8.12 2emyA12 GLY 42 HA2 0.00 0.13 0.55 -0.51 4.01 4.18 2emyA12 GLY 42 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2emyA12 PRO 43 HA 0.01 0.09 0.40 -0.51 4.44 4.43 2emyA12 PRO 43 HB2 0.00 0.02 -0.09 -0.04 2.28 2.17 2emyA12 PRO 43 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2emyA12 PRO 43 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 2emyA12 PRO 43 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2emyA12 PRO 43 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2emyA12 PRO 43 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2emyA12 SER 44 H 0.00 0.12 0.08 -0.55 8.46 8.12 2emyA12 SER 44 HA 0.00 0.12 0.78 -0.75 4.49 4.64 2emyA12 SER 44 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2emyA12 SER 44 HB3 0.00 -0.01 0.20 -0.04 3.93 4.08 2emyA12 SER 45 H 0.00 0.19 0.06 -0.55 8.46 8.17 2emyA12 SER 45 HA 0.00 -0.03 0.26 -0.75 4.49 3.96 2emyA12 SER 45 HB2 0.00 0.02 0.08 -0.04 3.95 4.00 2emyA12 SER 45 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 2emyA12 GLY 46 H 0.00 0.03 0.07 -0.55 8.43 7.98 2emyA12 GLY 46 HA2 0.00 0.01 0.21 -0.51 4.01 3.72 2emyA12 GLY 46 HA3 0.00 0.10 0.24 -0.51 4.01 3.85