============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 -5.842 -3.133 -3.467 -99.200 -91.000 PHE 22 1.000 -1.576 -1.692 4.152 -99.200 -91.000 HIS 31 0.900 2.485 0.080 5.369 -99.200 -91.000 HIS 35 0.900 7.476 0.120 4.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytfA1 GLY 1 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 2ytfA1 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2ytfA1 SER 2 H -0.00 0.12 0.01 -0.55 8.46 8.05 2ytfA1 SER 2 HA -0.00 0.13 0.83 -0.75 4.49 4.69 2ytfA1 SER 2 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 2ytfA1 SER 2 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 2ytfA1 SER 3 H -0.00 0.24 -0.01 -0.55 8.46 8.15 2ytfA1 SER 3 HA -0.00 0.04 0.25 -0.75 4.49 4.02 2ytfA1 SER 3 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2ytfA1 SER 3 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 2ytfA1 GLY 4 H -0.00 0.09 0.01 -0.55 8.43 7.97 2ytfA1 GLY 4 HA2 -0.00 0.09 0.35 -0.51 4.01 3.94 2ytfA1 GLY 4 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 2ytfA1 SER 5 H -0.00 0.23 0.05 -0.55 8.46 8.20 2ytfA1 SER 5 HA -0.00 0.12 0.78 -0.75 4.49 4.63 2ytfA1 SER 5 HB2 -0.00 0.03 0.18 -0.04 3.95 4.13 2ytfA1 SER 5 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 2ytfA1 SER 6 H -0.00 0.28 0.04 -0.55 8.46 8.23 2ytfA1 SER 6 HA -0.00 0.12 0.45 -0.75 4.49 4.30 2ytfA1 SER 6 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.95 2ytfA1 SER 6 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2ytfA1 GLY 7 H -0.00 0.05 -0.11 -0.55 8.43 7.81 2ytfA1 GLY 7 HA2 -0.00 0.20 0.53 -0.51 4.01 4.23 2ytfA1 GLY 7 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 2ytfA1 THR 8 H -0.00 0.23 -0.05 -0.55 8.28 7.91 2ytfA1 THR 8 HA -0.01 0.14 0.96 -0.75 4.39 4.72 2ytfA1 THR 8 HB -0.01 -0.07 0.00 -0.04 4.32 4.21 2ytfA1 THR 8 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.20 2ytfA1 GLY 9 H -0.01 0.07 0.12 -0.55 8.43 8.07 2ytfA1 GLY 9 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 2ytfA1 GLY 9 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 2ytfA1 GLU 10 H -0.01 0.16 0.18 -0.55 8.60 8.37 2ytfA1 GLU 10 HA -0.01 0.17 0.85 -0.75 4.29 4.55 2ytfA1 GLU 10 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 2ytfA1 GLU 10 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 2ytfA1 GLU 10 HG2 -0.02 -0.10 0.02 -0.04 2.34 2.20 2ytfA1 GLU 10 HG3 -0.03 0.09 -0.25 -0.04 2.34 2.12 2ytfA1 LYS 11 H 0.00 0.14 0.12 -0.55 8.42 8.12 2ytfA1 LYS 11 HA -0.01 0.19 0.81 -0.75 4.32 4.56 2ytfA1 LYS 11 HB2 0.05 -0.06 0.16 -0.04 1.87 1.98 2ytfA1 LYS 11 HB3 0.10 0.26 0.21 -0.04 1.79 2.31 2ytfA1 LYS 11 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.20 2ytfA1 LYS 11 HG3 0.02 -0.11 -0.20 -0.04 1.46 1.13 2ytfA1 LYS 11 HD2 0.09 0.19 -0.04 -0.04 1.69 1.90 2ytfA1 LYS 11 HD3 0.02 0.04 -0.04 -0.04 1.68 1.67 2ytfA1 LYS 11 HE2 0.02 -0.10 -0.32 -0.04 2.99 2.55 2ytfA1 LYS 11 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.87 2ytfA1 PRO 12 HA -0.26 0.09 0.41 -0.51 4.44 4.17 2ytfA1 PRO 12 HB2 -1.15 -0.02 0.03 -0.04 2.28 1.10 2ytfA1 PRO 12 HB3 -0.33 0.02 0.13 -0.04 2.02 1.80 2ytfA1 PRO 12 HG2 -0.39 0.09 0.09 -0.04 2.03 1.78 2ytfA1 PRO 12 HG3 -0.13 0.02 0.14 -0.04 2.03 2.02 2ytfA1 PRO 12 HD2 0.02 0.20 0.35 -0.04 3.68 4.21 2ytfA1 PRO 12 HD3 -0.06 0.14 0.26 -0.04 3.65 3.95 2ytfA1 PHE 13 H -0.00 0.20 -0.31 -0.55 8.34 7.67 2ytfA1 PHE 13 HA 0.05 0.19 0.87 -0.75 4.62 4.96 2ytfA1 PHE 13 HB2 0.12 -0.03 -0.17 -0.04 3.15 3.02 2ytfA1 PHE 13 HB3 0.04 -0.01 -0.11 -0.04 3.06 2.93 2ytfA1 PHE 13 HD2 0.04 0.11 -0.27 -0.04 7.28 7.12 2ytfA1 PHE 13 HE2 0.02 0.12 0.04 -0.04 7.38 7.52 2ytfA1 PHE 13 HZ 0.02 0.00 0.01 -0.04 7.32 7.31 2ytfA1 GLU 14 H 0.16 0.24 0.09 -0.55 8.60 8.54 2ytfA1 GLU 14 HA 0.23 0.34 0.97 -0.75 4.29 5.08 2ytfA1 GLU 14 HB2 0.08 -0.02 -0.20 -0.04 2.09 1.90 2ytfA1 GLU 14 HB3 0.08 0.04 -0.00 -0.04 1.99 2.07 2ytfA1 GLU 14 HG2 0.11 -0.13 -0.34 -0.04 2.34 1.94 2ytfA1 GLU 14 HG3 0.08 -0.06 -0.31 -0.04 2.34 2.01 2ytfA1 CYS 15 H 0.26 0.61 0.15 -0.55 8.50 8.97 2ytfA1 CYS 15 HA 0.14 0.10 0.33 -0.75 4.58 4.39 2ytfA1 CYS 15 HB2 0.41 0.16 0.16 -0.04 2.97 3.66 2ytfA1 CYS 15 HB3 0.20 -0.31 0.11 -0.04 2.97 2.93 2ytfA1 SER 16 H 0.06 -0.03 0.24 -0.55 8.46 8.18 2ytfA1 SER 16 HA 0.02 0.31 0.92 -0.75 4.49 4.99 2ytfA1 SER 16 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 2ytfA1 SER 16 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2ytfA1 GLU 17 H -0.08 -0.16 0.21 -0.55 8.60 8.03 2ytfA1 GLU 17 HA -0.11 0.25 0.74 -0.75 4.29 4.42 2ytfA1 GLU 17 HB2 -0.80 -0.11 0.22 -0.04 2.09 1.36 2ytfA1 GLU 17 HB3 -0.46 0.08 0.02 -0.04 1.99 1.59 2ytfA1 GLU 17 HG2 -0.12 -0.07 -0.02 -0.04 2.34 2.10 2ytfA1 GLU 17 HG3 -0.20 0.13 0.10 -0.04 2.34 2.33 2ytfA1 CYS 18 H -0.12 -0.06 0.11 -0.55 8.50 7.88 2ytfA1 CYS 18 HA -0.00 0.28 0.71 -0.75 4.58 4.81 2ytfA1 CYS 18 HB2 0.12 0.08 0.05 -0.04 2.97 3.18 2ytfA1 CYS 18 HB3 0.10 0.04 0.02 -0.04 2.97 3.09 2ytfA1 GLN 19 H 0.06 -0.19 -0.38 -0.55 8.47 7.42 2ytfA1 GLN 19 HA 0.09 0.18 -0.03 -0.75 4.36 3.84 2ytfA1 GLN 19 HB2 0.04 0.23 -0.08 -0.04 2.15 2.30 2ytfA1 GLN 19 HB3 0.04 -0.01 0.06 -0.04 2.02 2.08 2ytfA1 GLN 19 HG2 0.02 -0.02 -0.65 -0.04 2.40 1.70 2ytfA1 GLN 19 HG3 0.02 0.01 -0.19 -0.04 2.39 2.18 2ytfA1 GLN 19 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 2ytfA1 GLN 19 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2ytfA1 LYS 20 H 0.23 -0.14 -0.12 -0.55 8.42 7.83 2ytfA1 LYS 20 HA 0.04 0.22 0.59 -0.75 4.32 4.42 2ytfA1 LYS 20 HB2 0.13 0.04 -0.04 -0.04 1.87 1.96 2ytfA1 LYS 20 HB3 0.31 -0.10 -0.01 -0.04 1.79 1.96 2ytfA1 LYS 20 HG2 -0.42 0.24 -0.06 -0.04 1.46 1.19 2ytfA1 LYS 20 HG3 -0.15 0.01 0.07 -0.04 1.46 1.35 2ytfA1 LYS 20 HD2 -0.17 -0.01 -0.02 -0.04 1.69 1.44 2ytfA1 LYS 20 HD3 -0.71 -0.05 -0.08 -0.04 1.68 0.81 2ytfA1 LYS 20 HE2 -0.54 0.09 0.03 -0.04 2.99 2.53 2ytfA1 LYS 20 HE3 -0.23 -0.00 0.00 -0.04 2.99 2.72 2ytfA1 ALA 21 H -0.08 0.14 0.17 -0.55 8.40 8.09 2ytfA1 ALA 21 HA 0.11 0.23 0.81 -0.75 4.34 4.74 2ytfA1 ALA 21 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 2ytfA1 PHE 22 H 0.24 0.58 0.32 -0.55 8.34 8.92 2ytfA1 PHE 22 HA 0.02 0.12 0.79 -0.75 4.62 4.80 2ytfA1 PHE 22 HB2 0.11 0.07 -0.15 -0.04 3.15 3.15 2ytfA1 PHE 22 HB3 0.04 -0.04 -0.08 -0.04 3.06 2.93 2ytfA1 PHE 22 HD2 -0.00 -0.02 -0.32 -0.04 7.28 6.90 2ytfA1 PHE 22 HE2 -0.20 -0.04 -0.14 -0.04 7.38 6.96 2ytfA1 PHE 22 HZ -1.18 0.02 -0.06 -0.04 7.32 6.06 2ytfA1 ASN 23 H 0.18 0.11 0.13 -0.55 8.53 8.40 2ytfA1 ASN 23 HA 0.18 0.18 0.70 -0.75 4.76 5.07 2ytfA1 ASN 23 HB2 0.09 0.03 0.02 -0.04 2.88 2.99 2ytfA1 ASN 23 HB3 0.07 0.06 0.07 -0.04 2.79 2.94 2ytfA1 ASN 23 HD21 0.02 0.05 0.06 -0.04 7.03 7.13 2ytfA1 ASN 23 HD22 0.05 0.04 0.07 -0.04 7.74 7.85 2ytfA1 THR 24 H 0.12 0.05 0.11 -0.55 8.28 8.02 2ytfA1 THR 24 HA -0.03 0.28 0.90 -0.75 4.39 4.78 2ytfA1 THR 24 HB -0.09 -0.08 0.06 -0.04 4.32 4.17 2ytfA1 THR 24 HG23 0.03 0.07 -0.04 -0.04 1.22 1.23 2ytfA1 LYS 25 H -0.71 0.24 0.13 -0.55 8.42 7.53 2ytfA1 LYS 25 HA -0.86 0.13 0.36 -0.75 4.32 3.19 2ytfA1 LYS 25 HB2 -1.11 0.10 0.10 -0.04 1.87 0.92 2ytfA1 LYS 25 HB3 -0.37 -0.03 0.11 -0.04 1.79 1.47 2ytfA1 LYS 25 HG2 -0.15 0.05 -0.04 -0.04 1.46 1.29 2ytfA1 LYS 25 HG3 -0.24 -0.08 -0.09 -0.04 1.46 1.01 2ytfA1 LYS 25 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.53 2ytfA1 LYS 25 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.65 2ytfA1 LYS 25 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2ytfA1 LYS 25 HE3 0.11 0.05 -0.01 -0.04 2.99 3.10 2ytfA1 SER 26 H -0.22 0.12 -0.05 -0.55 8.46 7.76 2ytfA1 SER 26 HA -0.12 0.10 0.33 -0.75 4.49 4.05 2ytfA1 SER 26 HB2 -0.08 -0.07 0.06 -0.04 3.95 3.82 2ytfA1 SER 26 HB3 -0.06 0.09 -0.02 -0.04 3.93 3.90 2ytfA1 ASN 27 H -0.10 0.03 -0.35 -0.55 8.53 7.57 2ytfA1 ASN 27 HA -0.03 0.08 0.34 -0.75 4.76 4.39 2ytfA1 ASN 27 HB2 0.06 -0.02 0.08 -0.04 2.88 2.96 2ytfA1 ASN 27 HB3 0.20 0.06 -0.05 -0.04 2.79 2.96 2ytfA1 ASN 27 HD21 -0.01 -0.16 -0.00 -0.04 7.03 6.81 2ytfA1 ASN 27 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 2ytfA1 LEU 28 H -0.27 0.30 -0.33 -0.55 8.37 7.51 2ytfA1 LEU 28 HA -1.41 0.04 0.35 -0.75 4.35 2.57 2ytfA1 LEU 28 HB2 -0.45 -0.01 -0.07 -0.04 1.64 1.07 2ytfA1 LEU 28 HB3 -0.32 0.11 0.17 -0.04 1.64 1.57 2ytfA1 LEU 28 HG -0.17 0.02 -0.42 -0.04 1.64 1.03 2ytfA1 LEU 28 HD13 -0.16 -0.01 -0.23 -0.04 0.93 0.48 2ytfA1 LEU 28 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 2ytfA1 ILE 29 H -0.21 0.74 0.02 -0.55 8.25 8.25 2ytfA1 ILE 29 HA -0.10 0.01 0.35 -0.75 4.18 3.68 2ytfA1 ILE 29 HB -0.10 0.09 0.13 -0.04 1.89 1.97 2ytfA1 ILE 29 HG12 -0.07 0.00 0.00 -0.04 1.49 1.38 2ytfA1 ILE 29 HG13 -0.14 0.08 0.03 -0.04 1.21 1.14 2ytfA1 ILE 29 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2ytfA1 ILE 29 HD13 -0.09 -0.03 -0.14 -0.04 0.88 0.57 2ytfA1 VAL 30 H -0.10 0.51 -0.22 -0.55 8.24 7.87 2ytfA1 VAL 30 HA -0.05 0.02 0.40 -0.75 4.13 3.74 2ytfA1 VAL 30 HB -0.04 0.13 0.08 -0.04 2.12 2.25 2ytfA1 VAL 30 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2ytfA1 VAL 30 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 2ytfA1 HIS 31 H -0.10 0.38 -0.39 -0.55 8.41 7.76 2ytfA1 HIS 31 HA -0.08 0.04 0.53 -0.75 4.63 4.36 2ytfA1 HIS 31 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.30 2ytfA1 HIS 31 HB3 -0.54 0.13 0.22 -0.04 3.20 2.97 2ytfA1 HIS 31 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.78 2ytfA1 HIS 31 HE1 0.12 0.03 -0.02 -0.04 7.75 7.83 2ytfA1 GLN 32 H -0.12 0.51 -0.16 -0.55 8.47 8.16 2ytfA1 GLN 32 HA -0.04 -0.06 0.46 -0.75 4.36 3.97 2ytfA1 GLN 32 HB2 -0.06 0.23 0.20 -0.04 2.15 2.48 2ytfA1 GLN 32 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.95 2ytfA1 GLN 32 HG2 0.05 -0.18 0.06 -0.04 2.40 2.28 2ytfA1 GLN 32 HG3 -0.04 0.06 -0.11 -0.04 2.39 2.26 2ytfA1 GLN 32 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.73 2ytfA1 GLN 32 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2ytfA1 ARG 33 H -0.10 0.34 -0.23 -0.55 8.46 7.93 2ytfA1 ARG 33 HA -0.04 0.05 0.31 -0.75 4.34 3.90 2ytfA1 ARG 33 HB2 -0.06 0.05 0.03 -0.04 1.90 1.88 2ytfA1 ARG 33 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2ytfA1 ARG 33 HG2 -0.05 0.01 0.08 -0.04 1.67 1.67 2ytfA1 ARG 33 HG3 -0.06 0.10 0.20 -0.04 1.67 1.87 2ytfA1 ARG 33 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2ytfA1 ARG 33 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2ytfA1 THR 34 H -0.16 0.26 -0.23 -0.55 8.28 7.60 2ytfA1 THR 34 HA -0.10 -0.00 0.31 -0.75 4.39 3.85 2ytfA1 THR 34 HB -0.16 0.01 0.14 -0.04 4.32 4.28 2ytfA1 THR 34 HG23 -0.62 -0.04 -0.05 -0.04 1.22 0.46 2ytfA1 HIS 35 H -0.23 0.24 -0.92 -0.55 8.41 6.95 2ytfA1 HIS 35 HA -0.05 0.01 0.47 -0.75 4.63 4.30 2ytfA1 HIS 35 HB2 -0.09 0.31 0.25 -0.04 3.26 3.69 2ytfA1 HIS 35 HB3 -0.05 -0.08 0.21 -0.04 3.20 3.23 2ytfA1 HIS 35 HD2 -0.22 -0.07 0.12 -0.04 6.97 6.76 2ytfA1 HIS 35 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 2ytfA1 THR 36 H -0.00 0.69 -0.10 -0.55 8.28 8.32 2ytfA1 THR 36 HA 0.02 0.12 0.92 -0.75 4.39 4.69 2ytfA1 THR 36 HB -0.00 -0.12 0.04 -0.04 4.32 4.19 2ytfA1 THR 36 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.03 2ytfA1 GLY 37 H 0.01 0.09 0.15 -0.55 8.43 8.13 2ytfA1 GLY 37 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2ytfA1 GLY 37 HA3 0.00 0.14 0.62 -0.51 4.01 4.27 2ytfA1 GLU 38 H 0.01 0.25 0.14 -0.55 8.60 8.45 2ytfA1 GLU 38 HA 0.01 0.13 0.75 -0.75 4.29 4.43 2ytfA1 GLU 38 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 2ytfA1 GLU 38 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 2ytfA1 GLU 38 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2ytfA1 GLU 38 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 2ytfA1 LYS 39 H 0.01 0.11 0.07 -0.55 8.42 8.07 2ytfA1 LYS 39 HA 0.01 -0.06 0.25 -0.75 4.32 3.77 2ytfA1 LYS 39 HB2 0.01 0.06 -0.33 -0.04 1.87 1.56 2ytfA1 LYS 39 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 2ytfA1 LYS 39 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 2ytfA1 LYS 39 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 2ytfA1 LYS 39 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.55 2ytfA1 LYS 39 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2ytfA1 LYS 39 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2ytfA1 LYS 39 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2ytfA1 PRO 40 HA 0.01 0.14 0.39 -0.51 4.44 4.47 2ytfA1 PRO 40 HB2 0.01 0.03 -0.04 -0.04 2.28 2.25 2ytfA1 PRO 40 HB3 0.01 0.16 0.05 -0.04 2.02 2.20 2ytfA1 PRO 40 HG2 0.04 -0.09 0.06 -0.04 2.03 1.99 2ytfA1 PRO 40 HG3 0.04 0.14 -0.04 -0.04 2.03 2.14 2ytfA1 PRO 40 HD2 0.03 -0.00 0.08 -0.04 3.68 3.75 2ytfA1 PRO 40 HD3 0.02 0.07 -0.30 -0.04 3.65 3.40 2ytfA1 SER 41 H 0.02 -0.01 -0.05 -0.55 8.46 7.88 2ytfA1 SER 41 HA 0.01 0.22 0.85 -0.75 4.49 4.82 2ytfA1 SER 41 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 2ytfA1 SER 41 HB3 0.03 0.03 0.05 -0.04 3.93 3.99 2ytfA1 GLY 42 H 0.02 -0.06 -0.02 -0.55 8.43 7.82 2ytfA1 GLY 42 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 2ytfA1 GLY 42 HA3 0.01 0.19 0.51 -0.51 4.01 4.21 2ytfA1 PRO 43 HA 0.01 0.00 0.46 -0.51 4.44 4.40 2ytfA1 PRO 43 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.17 2ytfA1 PRO 43 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2ytfA1 PRO 43 HG2 0.01 0.09 -0.01 -0.04 2.03 2.08 2ytfA1 PRO 43 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 2ytfA1 PRO 43 HD2 0.01 0.17 0.18 -0.04 3.68 4.00 2ytfA1 PRO 43 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 2ytfA1 SER 44 H 0.01 0.04 0.16 -0.55 8.46 8.12 2ytfA1 SER 44 HA 0.01 0.19 0.46 -0.75 4.49 4.39 2ytfA1 SER 44 HB2 0.01 -0.14 0.20 -0.04 3.95 3.98 2ytfA1 SER 44 HB3 0.01 0.13 -0.00 -0.04 3.93 4.02 2ytfA1 SER 45 H 0.01 -0.02 0.05 -0.55 8.46 7.95 2ytfA1 SER 45 HA 0.00 -0.04 0.28 -0.75 4.49 3.98 2ytfA1 SER 45 HB2 0.01 0.33 -0.04 -0.04 3.95 4.20 2ytfA1 SER 45 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 2ytfA1 GLY 46 H 0.00 -0.07 -0.21 -0.55 8.43 7.61 2ytfA1 GLY 46 HA2 0.00 0.01 0.11 -0.51 4.01 3.63 2ytfA1 GLY 46 HA3 0.00 0.30 0.72 -0.51 4.01 4.52