============================================================================= 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. TYR 13 0.840 6.191 5.622 -6.380 -99.200 -91.000 PHE 22 1.000 3.510 3.288 3.172 -99.200 -91.000 HIS 31 0.900 0.571 -0.007 5.463 -99.200 -91.000 HIS 35 0.900 -4.332 -2.171 3.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA13 GLY 1 HA2 -0.00 0.00 0.14 -0.51 4.01 3.65 2ytrA13 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2ytrA13 SER 2 H -0.00 0.23 0.02 -0.55 8.46 8.15 2ytrA13 SER 2 HA -0.00 0.15 0.83 -0.75 4.49 4.72 2ytrA13 SER 2 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 2ytrA13 SER 2 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2ytrA13 SER 3 H -0.00 0.31 -0.01 -0.55 8.46 8.21 2ytrA13 SER 3 HA -0.00 0.01 0.26 -0.75 4.49 4.01 2ytrA13 SER 3 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 2ytrA13 SER 3 HB3 -0.00 0.11 -0.02 -0.04 3.93 3.98 2ytrA13 GLY 4 H -0.00 0.02 -0.56 -0.55 8.43 7.35 2ytrA13 GLY 4 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 2ytrA13 GLY 4 HA3 -0.00 0.06 0.60 -0.51 4.01 4.15 2ytrA13 SER 5 H -0.00 0.11 0.15 -0.55 8.46 8.18 2ytrA13 SER 5 HA -0.00 -0.03 0.30 -0.75 4.49 4.01 2ytrA13 SER 5 HB2 -0.00 0.05 -0.16 -0.04 3.95 3.80 2ytrA13 SER 5 HB3 -0.00 0.20 0.13 -0.04 3.93 4.21 2ytrA13 SER 6 H -0.00 0.03 -0.25 -0.55 8.46 7.69 2ytrA13 SER 6 HA -0.00 0.23 0.90 -0.75 4.49 4.86 2ytrA13 SER 6 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2ytrA13 SER 6 HB3 -0.00 0.06 -0.12 -0.04 3.93 3.82 2ytrA13 GLY 7 H -0.00 0.24 0.02 -0.55 8.43 8.15 2ytrA13 GLY 7 HA2 0.00 0.10 0.65 -0.51 4.01 4.25 2ytrA13 GLY 7 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 2ytrA13 THR 8 H 0.01 0.12 0.10 -0.55 8.28 7.95 2ytrA13 THR 8 HA 0.01 0.26 0.84 -0.75 4.39 4.74 2ytrA13 THR 8 HB 0.01 0.01 0.17 -0.04 4.32 4.46 2ytrA13 THR 8 HG23 0.00 0.00 -0.27 -0.04 1.22 0.92 2ytrA13 GLY 9 H 0.01 0.05 -0.12 -0.55 8.43 7.83 2ytrA13 GLY 9 HA2 0.02 0.13 0.62 -0.51 4.01 4.27 2ytrA13 GLY 9 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 2ytrA13 GLU 10 H 0.03 0.11 0.15 -0.55 8.60 8.34 2ytrA13 GLU 10 HA 0.05 0.09 0.59 -0.75 4.29 4.26 2ytrA13 GLU 10 HB2 0.07 -0.01 0.21 -0.04 2.09 2.32 2ytrA13 GLU 10 HB3 0.08 0.01 0.08 -0.04 1.99 2.12 2ytrA13 GLU 10 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 2ytrA13 GLU 10 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 2ytrA13 LYS 11 H 0.06 0.20 0.10 -0.55 8.42 8.23 2ytrA13 LYS 11 HA 0.14 0.20 0.82 -0.75 4.32 4.73 2ytrA13 LYS 11 HB2 0.07 -0.05 0.15 -0.04 1.87 2.01 2ytrA13 LYS 11 HB3 0.06 0.07 -0.04 -0.04 1.79 1.84 2ytrA13 LYS 11 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.33 2ytrA13 LYS 11 HG3 0.04 0.12 -0.02 -0.04 1.46 1.56 2ytrA13 LYS 11 HD2 0.04 -0.04 -0.13 -0.04 1.69 1.52 2ytrA13 LYS 11 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2ytrA13 LYS 11 HE2 0.02 0.08 -0.03 -0.04 2.99 3.01 2ytrA13 LYS 11 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2ytrA13 PRO 12 HA 0.01 0.12 0.39 -0.51 4.44 4.45 2ytrA13 PRO 12 HB2 -0.18 0.04 -0.02 -0.04 2.28 2.08 2ytrA13 PRO 12 HB3 -0.03 0.04 0.07 -0.04 2.02 2.07 2ytrA13 PRO 12 HG2 0.05 0.03 -0.06 -0.04 2.03 2.01 2ytrA13 PRO 12 HG3 0.06 0.05 -0.01 -0.04 2.03 2.09 2ytrA13 PRO 12 HD2 0.25 0.28 -0.47 -0.04 3.68 3.70 2ytrA13 PRO 12 HD3 0.09 -0.02 -0.06 -0.04 3.65 3.62 2ytrA13 TYR 13 H 0.36 0.11 -0.48 -0.55 8.29 7.73 2ytrA13 TYR 13 HA 0.02 0.14 0.56 -0.75 4.56 4.52 2ytrA13 TYR 13 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.01 2ytrA13 TYR 13 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.95 2ytrA13 TYR 13 HD2 0.00 0.01 -0.03 -0.04 7.15 7.10 2ytrA13 TYR 13 HE2 0.00 0.03 -0.01 -0.04 6.85 6.82 2ytrA13 LYS 14 H 0.07 0.40 0.08 -0.55 8.42 8.40 2ytrA13 LYS 14 HA 0.40 0.18 0.93 -0.75 4.32 5.07 2ytrA13 LYS 14 HB2 0.11 0.11 -0.22 -0.04 1.87 1.83 2ytrA13 LYS 14 HB3 0.09 0.07 -0.14 -0.04 1.79 1.77 2ytrA13 LYS 14 HG2 0.04 0.05 -0.16 -0.04 1.46 1.35 2ytrA13 LYS 14 HG3 0.08 -0.10 -0.64 -0.04 1.46 0.76 2ytrA13 LYS 14 HD2 0.02 0.04 -0.15 -0.04 1.69 1.55 2ytrA13 LYS 14 HD3 0.02 0.00 -0.20 -0.04 1.68 1.47 2ytrA13 LYS 14 HE2 0.01 0.11 -0.28 -0.04 2.99 2.78 2ytrA13 LYS 14 HE3 0.04 -0.15 -0.52 -0.04 2.99 2.32 2ytrA13 CYS 15 H 0.25 0.53 0.23 -0.55 8.50 8.96 2ytrA13 CYS 15 HA 0.12 0.21 0.89 -0.75 4.58 5.04 2ytrA13 CYS 15 HB2 0.37 0.18 0.15 -0.04 2.97 3.63 2ytrA13 CYS 15 HB3 0.22 -0.31 0.35 -0.04 2.97 3.19 2ytrA13 ASN 16 H 0.03 0.32 0.15 -0.55 8.53 8.48 2ytrA13 ASN 16 HA 0.01 0.13 0.41 -0.75 4.76 4.56 2ytrA13 ASN 16 HB2 -0.00 0.02 0.10 -0.04 2.88 2.97 2ytrA13 ASN 16 HB3 -0.02 0.03 0.04 -0.04 2.79 2.81 2ytrA13 ASN 16 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 2ytrA13 ASN 16 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2ytrA13 GLU 17 H -0.01 -0.17 -0.83 -0.55 8.60 7.04 2ytrA13 GLU 17 HA -0.14 0.25 0.78 -0.75 4.29 4.42 2ytrA13 GLU 17 HB2 -0.77 -0.08 0.02 -0.04 2.09 1.22 2ytrA13 GLU 17 HB3 -0.96 0.11 0.03 -0.04 1.99 1.13 2ytrA13 GLU 17 HG2 -0.18 0.08 -0.11 -0.04 2.34 2.09 2ytrA13 GLU 17 HG3 -0.14 -0.12 -0.04 -0.04 2.34 1.99 2ytrA13 CYS 18 H 0.09 -0.15 0.03 -0.55 8.50 7.92 2ytrA13 CYS 18 HA 0.09 0.27 0.86 -0.75 4.58 5.05 2ytrA13 CYS 18 HB2 0.17 0.05 0.01 -0.04 2.97 3.17 2ytrA13 CYS 18 HB3 0.39 0.06 -0.11 -0.04 2.97 3.27 2ytrA13 GLY 19 H 0.09 0.17 0.32 -0.55 8.43 8.47 2ytrA13 GLY 19 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 2ytrA13 GLY 19 HA3 0.02 0.19 0.75 -0.51 4.01 4.46 2ytrA13 LYS 20 H 0.05 -0.03 0.22 -0.55 8.42 8.11 2ytrA13 LYS 20 HA -0.16 0.23 0.86 -0.75 4.32 4.49 2ytrA13 LYS 20 HB2 -0.15 0.01 -0.01 -0.04 1.87 1.67 2ytrA13 LYS 20 HB3 -0.45 -0.07 0.06 -0.04 1.79 1.29 2ytrA13 LYS 20 HG2 -0.27 0.05 0.02 -0.04 1.46 1.21 2ytrA13 LYS 20 HG3 -0.44 0.00 -0.04 -0.04 1.46 0.93 2ytrA13 LYS 20 HD2 -1.83 -0.15 -0.60 -0.04 1.69 -0.93 2ytrA13 LYS 20 HD3 -0.55 0.02 0.01 -0.04 1.68 1.11 2ytrA13 LYS 20 HE2 -0.73 0.04 -0.06 -0.04 2.99 2.19 2ytrA13 LYS 20 HE3 -0.35 -0.01 -0.01 -0.04 2.99 2.57 2ytrA13 ALA 21 H -0.22 0.21 0.16 -0.55 8.40 8.00 2ytrA13 ALA 21 HA 0.03 0.08 0.72 -0.75 4.34 4.42 2ytrA13 ALA 21 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 2ytrA13 PHE 22 H 0.30 0.27 0.10 -0.55 8.34 8.47 2ytrA13 PHE 22 HA -0.01 0.21 0.87 -0.75 4.62 4.93 2ytrA13 PHE 22 HB2 0.02 0.14 -0.03 -0.04 3.15 3.24 2ytrA13 PHE 22 HB3 -0.00 -0.20 0.07 -0.04 3.06 2.88 2ytrA13 PHE 22 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 2ytrA13 PHE 22 HE2 -0.10 -0.01 -0.00 -0.04 7.38 7.23 2ytrA13 PHE 22 HZ -1.02 -0.04 -0.02 -0.04 7.32 6.19 2ytrA13 SER 23 H 0.16 0.09 0.15 -0.55 8.46 8.31 2ytrA13 SER 23 HA 0.06 0.20 0.62 -0.75 4.49 4.61 2ytrA13 SER 23 HB2 0.05 -0.07 0.13 -0.04 3.95 4.02 2ytrA13 SER 23 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 2ytrA13 GLN 24 H 0.08 0.04 0.11 -0.55 8.47 8.16 2ytrA13 GLN 24 HA -0.08 0.30 0.79 -0.75 4.36 4.61 2ytrA13 GLN 24 HB2 -0.03 0.13 -0.14 -0.04 2.15 2.07 2ytrA13 GLN 24 HB3 -0.03 -0.13 0.02 -0.04 2.02 1.84 2ytrA13 GLN 24 HG2 -0.10 -0.22 0.09 -0.04 2.40 2.14 2ytrA13 GLN 24 HG3 -0.13 0.10 0.18 -0.04 2.39 2.51 2ytrA13 GLN 24 HE21 -0.08 0.02 0.06 -0.04 6.97 6.93 2ytrA13 GLN 24 HE22 -0.04 0.04 0.03 -0.04 7.69 7.68 2ytrA13 THR 25 H -0.25 0.24 0.15 -0.55 8.28 7.86 2ytrA13 THR 25 HA -0.11 0.14 0.37 -0.75 4.39 4.05 2ytrA13 THR 25 HB -0.16 -0.04 0.14 -0.04 4.32 4.22 2ytrA13 THR 25 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 2ytrA13 SER 26 H -0.09 0.10 -0.15 -0.55 8.46 7.78 2ytrA13 SER 26 HA -0.06 0.07 0.35 -0.75 4.49 4.10 2ytrA13 SER 26 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 2ytrA13 SER 26 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.87 2ytrA13 LYS 27 H -0.03 0.04 -0.27 -0.55 8.42 7.61 2ytrA13 LYS 27 HA 0.04 0.06 0.33 -0.75 4.32 4.00 2ytrA13 LYS 27 HB2 0.13 0.06 0.19 -0.04 1.87 2.20 2ytrA13 LYS 27 HB3 0.35 0.06 0.03 -0.04 1.79 2.19 2ytrA13 LYS 27 HG2 0.04 -0.05 0.07 -0.04 1.46 1.48 2ytrA13 LYS 27 HG3 0.09 -0.09 0.11 -0.04 1.46 1.52 2ytrA13 LYS 27 HD2 0.09 0.04 0.04 -0.04 1.69 1.82 2ytrA13 LYS 27 HD3 0.05 0.02 0.01 -0.04 1.68 1.73 2ytrA13 LYS 27 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 2ytrA13 LYS 27 HE3 0.14 -0.03 0.04 -0.04 2.99 3.10 2ytrA13 LEU 28 H -0.30 0.35 -0.26 -0.55 8.37 7.61 2ytrA13 LEU 28 HA -2.87 0.02 0.35 -0.75 4.35 1.10 2ytrA13 LEU 28 HB2 -0.63 0.14 0.02 -0.04 1.64 1.12 2ytrA13 LEU 28 HB3 -0.29 0.14 0.22 -0.04 1.64 1.67 2ytrA13 LEU 28 HG -0.21 -0.03 -0.38 -0.04 1.64 0.98 2ytrA13 LEU 28 HD13 -0.18 -0.02 -0.29 -0.04 0.93 0.40 2ytrA13 LEU 28 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2ytrA13 ALA 29 H -0.19 0.55 0.05 -0.55 8.40 8.26 2ytrA13 ALA 29 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 2ytrA13 ALA 29 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 2ytrA13 ARG 30 H -0.05 0.54 -0.01 -0.55 8.46 8.39 2ytrA13 ARG 30 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 2ytrA13 ARG 30 HB2 0.01 0.13 0.07 -0.04 1.90 2.07 2ytrA13 ARG 30 HB3 0.04 0.00 -0.03 -0.04 1.80 1.77 2ytrA13 ARG 30 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2ytrA13 ARG 30 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.54 2ytrA13 ARG 30 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2ytrA13 ARG 30 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2ytrA13 HIS 31 H 0.03 0.29 -1.02 -0.55 8.41 7.16 2ytrA13 HIS 31 HA 0.04 0.09 0.76 -0.75 4.63 4.76 2ytrA13 HIS 31 HB2 0.31 -0.04 0.07 -0.04 3.26 3.57 2ytrA13 HIS 31 HB3 0.02 0.26 0.26 -0.04 3.20 3.69 2ytrA13 HIS 31 HD2 0.21 -0.02 -0.18 -0.04 6.97 6.93 2ytrA13 HIS 31 HE1 0.06 0.02 -0.04 -0.04 7.75 7.74 2ytrA13 GLN 32 H 0.11 0.67 0.33 -0.55 8.47 9.03 2ytrA13 GLN 32 HA 0.25 -0.03 0.39 -0.75 4.36 4.22 2ytrA13 GLN 32 HB2 0.04 0.07 0.14 -0.04 2.15 2.36 2ytrA13 GLN 32 HB3 0.11 -0.05 0.09 -0.04 2.02 2.13 2ytrA13 GLN 32 HG2 0.25 -0.11 0.06 -0.04 2.40 2.56 2ytrA13 GLN 32 HG3 0.06 0.19 -0.07 -0.04 2.39 2.53 2ytrA13 GLN 32 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2ytrA13 GLN 32 HE22 0.06 -0.14 0.05 -0.04 7.69 7.62 2ytrA13 ARG 33 H -0.03 0.37 -0.99 -0.55 8.46 7.26 2ytrA13 ARG 33 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 2ytrA13 ARG 33 HB2 -0.05 0.12 -0.04 -0.04 1.90 1.89 2ytrA13 ARG 33 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 2ytrA13 ARG 33 HG2 -0.01 0.17 -0.25 -0.04 1.67 1.54 2ytrA13 ARG 33 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 2ytrA13 ARG 33 HD2 -0.00 -0.10 -0.18 -0.04 3.22 2.90 2ytrA13 ARG 33 HD3 -0.01 -0.10 -0.39 -0.04 3.22 2.68 2ytrA13 ILE 34 H -0.23 0.72 -0.31 -0.55 8.25 7.87 2ytrA13 ILE 34 HA -0.12 0.11 0.63 -0.75 4.18 4.05 2ytrA13 ILE 34 HB -0.19 -0.05 0.15 -0.04 1.89 1.76 2ytrA13 ILE 34 HG12 -0.48 -0.02 -0.25 -0.04 1.49 0.70 2ytrA13 ILE 34 HG13 -0.50 -0.06 -0.02 -0.04 1.21 0.59 2ytrA13 ILE 34 HG23 -0.27 -0.02 0.10 -0.04 0.93 0.69 2ytrA13 ILE 34 HD13 -1.25 -0.07 -0.14 -0.04 0.88 -0.62 2ytrA13 HIS 35 H -0.06 0.48 -0.29 -0.55 8.41 7.99 2ytrA13 HIS 35 HA -0.02 0.17 0.78 -0.75 4.63 4.80 2ytrA13 HIS 35 HB2 0.00 0.16 0.19 -0.04 3.26 3.58 2ytrA13 HIS 35 HB3 0.01 -0.04 0.01 -0.04 3.20 3.14 2ytrA13 HIS 35 HD2 0.14 -0.07 0.02 -0.04 6.97 7.01 2ytrA13 HIS 35 HE1 0.07 0.07 -0.16 -0.04 7.75 7.69 2ytrA13 THR 36 H 0.05 0.16 -0.02 -0.55 8.28 7.92 2ytrA13 THR 36 HA 0.04 0.00 0.41 -0.75 4.39 4.09 2ytrA13 THR 36 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 2ytrA13 THR 36 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2ytrA13 GLY 37 H 0.02 0.10 0.12 -0.55 8.43 8.12 2ytrA13 GLY 37 HA2 0.01 0.15 0.79 -0.51 4.01 4.45 2ytrA13 GLY 37 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2ytrA13 GLU 38 H 0.00 0.16 0.14 -0.55 8.60 8.35 2ytrA13 GLU 38 HA 0.00 0.19 0.87 -0.75 4.29 4.60 2ytrA13 GLU 38 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2ytrA13 GLU 38 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 2ytrA13 GLU 38 HG2 0.00 0.00 -0.11 -0.04 2.34 2.19 2ytrA13 GLU 38 HG3 0.00 -0.01 -0.35 -0.04 2.34 1.95 2ytrA13 LYS 39 H -0.00 0.01 0.16 -0.55 8.42 8.03 2ytrA13 LYS 39 HA -0.00 0.24 0.81 -0.75 4.32 4.62 2ytrA13 LYS 39 HB2 -0.00 0.01 0.14 -0.04 1.87 1.97 2ytrA13 LYS 39 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 2ytrA13 LYS 39 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.29 2ytrA13 LYS 39 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 2ytrA13 LYS 39 HD2 -0.00 0.08 0.08 -0.04 1.69 1.81 2ytrA13 LYS 39 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2ytrA13 LYS 39 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 2ytrA13 LYS 39 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2ytrA13 PRO 40 HA 0.00 0.12 0.32 -0.51 4.44 4.38 2ytrA13 PRO 40 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 2ytrA13 PRO 40 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 2ytrA13 PRO 40 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 2ytrA13 PRO 40 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2ytrA13 PRO 40 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 2ytrA13 PRO 40 HD3 -0.00 0.20 0.20 -0.04 3.65 4.02 2ytrA13 SER 41 H -0.00 -0.03 -0.56 -0.55 8.46 7.32 2ytrA13 SER 41 HA 0.00 0.00 0.33 -0.75 4.49 4.07 2ytrA13 SER 41 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2ytrA13 SER 41 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2ytrA13 GLY 42 H 0.00 0.21 -0.11 -0.55 8.43 7.99 2ytrA13 GLY 42 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 2ytrA13 GLY 42 HA3 0.01 0.09 0.65 -0.51 4.01 4.25 2ytrA13 PRO 43 HA 0.02 0.11 0.40 -0.51 4.44 4.46 2ytrA13 PRO 43 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 2ytrA13 PRO 43 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2ytrA13 PRO 43 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2ytrA13 PRO 43 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2ytrA13 PRO 43 HD2 0.01 0.13 0.22 -0.04 3.68 4.00 2ytrA13 PRO 43 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2ytrA13 SER 44 H 0.01 0.05 -0.83 -0.55 8.46 7.15 2ytrA13 SER 44 HA 0.02 0.24 0.69 -0.75 4.49 4.68 2ytrA13 SER 44 HB2 0.01 -0.06 -0.15 -0.04 3.95 3.70 2ytrA13 SER 44 HB3 0.01 -0.00 -0.17 -0.04 3.93 3.73 2ytrA13 SER 45 H -0.01 0.23 0.06 -0.55 8.46 8.19 2ytrA13 SER 45 HA -0.01 0.05 0.51 -0.75 4.49 4.29 2ytrA13 SER 45 HB2 -0.03 0.00 0.23 -0.04 3.95 4.11 2ytrA13 SER 45 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.97 2ytrA13 GLY 46 H -0.00 0.38 0.10 -0.55 8.43 8.36 2ytrA13 GLY 46 HA2 -0.00 0.06 0.14 -0.51 4.01 3.69 2ytrA13 GLY 46 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70