============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 13 0.840 -3.926 0.060 -1.358 -99.200 -91.000 PHE 22 1.000 2.763 -3.352 3.468 -99.200 -91.000 HIS 27 0.900 -1.127 0.400 7.514 -99.200 -91.000 HIS 31 0.900 7.846 -2.844 2.693 -99.200 -91.000 TRP 32 1.040 6.937 0.231 -2.513 -99.200 -91.000 TRP6 32 1.020 8.073 0.155 -4.579 -99.200 -91.000 HIS 35 0.900 11.880 -2.792 -0.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytkA13 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 2ytkA13 GLY 1 HA3 -0.00 -0.11 0.24 -0.51 4.01 3.63 2ytkA13 SER 2 H -0.00 0.10 0.09 -0.55 8.46 8.10 2ytkA13 SER 2 HA -0.00 -0.01 0.31 -0.75 4.49 4.03 2ytkA13 SER 2 HB2 -0.00 0.21 -0.05 -0.04 3.95 4.07 2ytkA13 SER 2 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.02 2ytkA13 SER 3 H -0.00 0.05 -0.20 -0.55 8.46 7.77 2ytkA13 SER 3 HA -0.00 0.14 0.93 -0.75 4.49 4.80 2ytkA13 SER 3 HB2 -0.00 0.12 -0.13 -0.04 3.95 3.90 2ytkA13 SER 3 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2ytkA13 GLY 4 H -0.00 0.09 0.06 -0.55 8.43 8.04 2ytkA13 GLY 4 HA2 -0.00 0.24 0.81 -0.51 4.01 4.55 2ytkA13 GLY 4 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.81 2ytkA13 SER 5 H -0.00 0.13 0.05 -0.55 8.46 8.09 2ytkA13 SER 5 HA -0.00 0.28 0.87 -0.75 4.49 4.89 2ytkA13 SER 5 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2ytkA13 SER 5 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 2ytkA13 SER 6 H -0.00 0.06 -0.20 -0.55 8.46 7.77 2ytkA13 SER 6 HA -0.00 0.02 0.41 -0.75 4.49 4.17 2ytkA13 SER 6 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 2ytkA13 SER 6 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 2ytkA13 GLY 7 H -0.00 0.05 0.08 -0.55 8.43 8.01 2ytkA13 GLY 7 HA2 -0.00 0.10 0.40 -0.51 4.01 4.00 2ytkA13 GLY 7 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 2ytkA13 SER 8 H -0.00 0.22 0.05 -0.55 8.46 8.18 2ytkA13 SER 8 HA -0.00 0.16 0.65 -0.75 4.49 4.54 2ytkA13 SER 8 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2ytkA13 SER 8 HB3 0.00 -0.02 0.07 -0.04 3.93 3.93 2ytkA13 GLY 9 H -0.00 0.12 -0.70 -0.55 8.43 7.30 2ytkA13 GLY 9 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 2ytkA13 GLY 9 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 2ytkA13 GLU 10 H -0.00 0.07 0.19 -0.55 8.60 8.31 2ytkA13 GLU 10 HA 0.01 0.14 0.86 -0.75 4.29 4.54 2ytkA13 GLU 10 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2ytkA13 GLU 10 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2ytkA13 GLU 10 HG2 0.00 -0.08 0.04 -0.04 2.34 2.26 2ytkA13 GLU 10 HG3 0.00 0.11 -0.20 -0.04 2.34 2.21 2ytkA13 LYS 11 H 0.02 0.05 0.13 -0.55 8.42 8.07 2ytkA13 LYS 11 HA 0.01 0.18 0.52 -0.75 4.32 4.27 2ytkA13 LYS 11 HB2 0.07 -0.03 0.17 -0.04 1.87 2.04 2ytkA13 LYS 11 HB3 0.11 -0.03 0.12 -0.04 1.79 1.95 2ytkA13 LYS 11 HG2 0.08 0.06 0.06 -0.04 1.46 1.62 2ytkA13 LYS 11 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 2ytkA13 LYS 11 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 2ytkA13 LYS 11 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2ytkA13 LYS 11 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ytkA13 LYS 11 HE3 0.01 0.06 -0.06 -0.04 2.99 2.96 2ytkA13 PRO 12 HA -0.18 0.11 0.38 -0.51 4.44 4.25 2ytkA13 PRO 12 HB2 -0.71 -0.01 0.10 -0.04 2.28 1.61 2ytkA13 PRO 12 HB3 -0.23 0.04 0.14 -0.04 2.02 1.93 2ytkA13 PRO 12 HG2 -0.38 0.02 0.00 -0.04 2.03 1.64 2ytkA13 PRO 12 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 2ytkA13 PRO 12 HD2 0.03 0.11 0.23 -0.04 3.68 4.02 2ytkA13 PRO 12 HD3 -0.04 0.18 0.22 -0.04 3.65 3.96 2ytkA13 TYR 13 H 0.04 0.06 -0.89 -0.55 8.29 6.95 2ytkA13 TYR 13 HA 0.08 0.15 0.85 -0.75 4.56 4.89 2ytkA13 TYR 13 HB2 0.12 0.07 0.05 -0.04 3.06 3.26 2ytkA13 TYR 13 HB3 0.12 -0.06 -0.02 -0.04 2.98 2.98 2ytkA13 TYR 13 HD2 0.03 0.08 -0.09 -0.04 7.15 7.13 2ytkA13 TYR 13 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.81 2ytkA13 LYS 14 H 0.21 0.26 0.06 -0.55 8.42 8.40 2ytkA13 LYS 14 HA 0.25 0.30 0.93 -0.75 4.32 5.04 2ytkA13 LYS 14 HB2 0.10 0.02 -0.15 -0.04 1.87 1.80 2ytkA13 LYS 14 HB3 0.11 0.00 -0.02 -0.04 1.79 1.84 2ytkA13 LYS 14 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.37 2ytkA13 LYS 14 HG3 0.12 0.21 -0.26 -0.04 1.46 1.49 2ytkA13 LYS 14 HD2 0.07 -0.01 -0.37 -0.04 1.69 1.34 2ytkA13 LYS 14 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.52 2ytkA13 LYS 14 HE2 0.03 0.04 -0.09 -0.04 2.99 2.93 2ytkA13 LYS 14 HE3 0.03 -0.19 -0.19 -0.04 2.99 2.61 2ytkA13 CYS 15 H 0.27 0.57 0.33 -0.55 8.50 9.12 2ytkA13 CYS 15 HA 0.60 0.11 0.58 -0.75 4.58 5.12 2ytkA13 CYS 15 HB2 0.33 0.12 0.14 -0.04 2.97 3.52 2ytkA13 CYS 15 HB3 0.13 -0.26 0.20 -0.04 2.97 3.00 2ytkA13 ASN 16 H 0.16 0.06 0.22 -0.55 8.53 8.43 2ytkA13 ASN 16 HA 0.06 0.28 0.80 -0.75 4.76 5.14 2ytkA13 ASN 16 HB2 0.26 0.05 0.01 -0.04 2.88 3.16 2ytkA13 ASN 16 HB3 0.24 -0.02 0.06 -0.04 2.79 3.03 2ytkA13 ASN 16 HD21 0.12 -0.02 -0.09 -0.04 7.03 6.99 2ytkA13 ASN 16 HD22 0.06 0.02 -0.05 -0.04 7.74 7.72 2ytkA13 GLU 17 H -0.62 -0.08 0.13 -0.55 8.60 7.48 2ytkA13 GLU 17 HA -0.37 0.13 0.38 -0.75 4.29 3.67 2ytkA13 GLU 17 HB2 -1.26 -0.16 0.13 -0.04 2.09 0.75 2ytkA13 GLU 17 HB3 -1.36 0.12 -0.01 -0.04 1.99 0.70 2ytkA13 GLU 17 HG2 -1.40 -0.10 0.10 -0.04 2.34 0.90 2ytkA13 GLU 17 HG3 -0.83 0.06 0.05 -0.04 2.34 1.58 2ytkA13 CYS 18 H -0.22 -0.22 -0.26 -0.55 8.50 7.26 2ytkA13 CYS 18 HA -0.08 0.29 0.87 -0.75 4.58 4.91 2ytkA13 CYS 18 HB2 0.05 0.07 -0.08 -0.04 2.97 2.96 2ytkA13 CYS 18 HB3 0.05 0.04 -0.13 -0.04 2.97 2.89 2ytkA13 GLY 19 H 0.01 -0.24 -0.19 -0.55 8.43 7.47 2ytkA13 GLY 19 HA2 0.03 0.33 0.29 -0.51 4.01 4.16 2ytkA13 GLY 19 HA3 0.00 0.26 0.86 -0.51 4.01 4.62 2ytkA13 LYS 20 H 0.07 0.03 0.24 -0.55 8.42 8.21 2ytkA13 LYS 20 HA -0.11 0.23 0.82 -0.75 4.32 4.51 2ytkA13 LYS 20 HB2 -0.13 0.02 -0.23 -0.04 1.87 1.49 2ytkA13 LYS 20 HB3 -0.20 -0.08 -0.04 -0.04 1.79 1.44 2ytkA13 LYS 20 HG2 -0.73 0.12 0.00 -0.04 1.46 0.81 2ytkA13 LYS 20 HG3 -0.25 0.07 0.08 -0.04 1.46 1.32 2ytkA13 LYS 20 HD2 -0.16 0.03 -0.05 -0.04 1.69 1.47 2ytkA13 LYS 20 HD3 -0.36 -0.07 -0.08 -0.04 1.68 1.13 2ytkA13 LYS 20 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.78 2ytkA13 LYS 20 HE3 -0.86 0.04 -0.04 -0.04 2.99 2.09 2ytkA13 VAL 21 H -0.25 0.21 0.19 -0.55 8.24 7.84 2ytkA13 VAL 21 HA 0.10 0.33 1.11 -0.75 4.13 4.91 2ytkA13 VAL 21 HB -0.08 -0.01 0.10 -0.04 2.12 2.09 2ytkA13 VAL 21 HG13 0.05 0.04 0.04 -0.04 0.97 1.07 2ytkA13 VAL 21 HG23 0.00 0.00 -0.05 -0.04 0.95 0.86 2ytkA13 PHE 22 H 0.31 0.43 0.24 -0.55 8.34 8.76 2ytkA13 PHE 22 HA 0.03 0.18 0.90 -0.75 4.62 4.97 2ytkA13 PHE 22 HB2 0.02 0.11 -0.02 -0.04 3.15 3.21 2ytkA13 PHE 22 HB3 0.04 -0.15 0.06 -0.04 3.06 2.96 2ytkA13 PHE 22 HD2 0.11 0.01 -0.18 -0.04 7.28 7.18 2ytkA13 PHE 22 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 2ytkA13 PHE 22 HZ -0.75 -0.00 -0.10 -0.04 7.32 6.43 2ytkA13 THR 23 H 0.05 0.11 0.16 -0.55 8.28 8.05 2ytkA13 THR 23 HA 0.02 0.15 0.52 -0.75 4.39 4.33 2ytkA13 THR 23 HB -0.06 0.04 0.04 -0.04 4.32 4.29 2ytkA13 THR 23 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 2ytkA13 GLN 24 H -0.47 -0.01 0.04 -0.55 8.47 7.48 2ytkA13 GLN 24 HA -0.24 0.32 0.89 -0.75 4.36 4.58 2ytkA13 GLN 24 HB2 -0.59 -0.08 0.05 -0.04 2.15 1.49 2ytkA13 GLN 24 HB3 -0.20 -0.10 0.15 -0.04 2.02 1.83 2ytkA13 GLN 24 HG2 -0.27 -0.04 -0.15 -0.04 2.40 1.89 2ytkA13 GLN 24 HG3 -0.13 0.04 0.00 -0.04 2.39 2.27 2ytkA13 GLN 24 HE21 -0.06 -0.03 -0.11 -0.04 6.97 6.73 2ytkA13 GLN 24 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 2ytkA13 ASN 25 H -0.43 0.20 0.15 -0.55 8.53 7.90 2ytkA13 ASN 25 HA -0.97 0.18 0.50 -0.75 4.76 3.72 2ytkA13 ASN 25 HB2 -0.75 0.11 0.09 -0.04 2.88 2.28 2ytkA13 ASN 25 HB3 -0.25 -0.03 0.14 -0.04 2.79 2.62 2ytkA13 ASN 25 HD21 0.06 0.04 0.01 -0.04 7.03 7.09 2ytkA13 ASN 25 HD22 0.23 0.06 0.03 -0.04 7.74 8.02 2ytkA13 SER 26 H -0.14 0.11 0.02 -0.55 8.46 7.90 2ytkA13 SER 26 HA -0.06 0.11 0.34 -0.75 4.49 4.13 2ytkA13 SER 26 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2ytkA13 SER 26 HB3 0.12 -0.01 0.01 -0.04 3.93 4.01 2ytkA13 HIS 27 H 0.19 0.02 -0.41 -0.55 8.41 7.66 2ytkA13 HIS 27 HA -0.08 0.09 0.28 -0.75 4.63 4.17 2ytkA13 HIS 27 HB2 -0.01 0.11 -0.00 -0.04 3.26 3.31 2ytkA13 HIS 27 HB3 0.18 0.07 -0.02 -0.04 3.20 3.39 2ytkA13 HIS 27 HD2 0.16 0.04 0.05 -0.04 6.97 7.19 2ytkA13 HIS 27 HE1 0.00 0.06 0.00 -0.04 7.75 7.77 2ytkA13 LEU 28 H -0.28 0.24 -0.41 -0.55 8.37 7.38 2ytkA13 LEU 28 HA -1.13 0.03 0.41 -0.75 4.35 2.91 2ytkA13 LEU 28 HB2 -0.19 0.01 0.02 -0.04 1.64 1.44 2ytkA13 LEU 28 HB3 -0.13 0.15 0.18 -0.04 1.64 1.80 2ytkA13 LEU 28 HG 0.23 -0.01 -0.29 -0.04 1.64 1.54 2ytkA13 LEU 28 HD13 0.36 -0.02 -0.13 -0.04 0.93 1.10 2ytkA13 LEU 28 HD23 0.24 0.00 -0.10 -0.04 0.89 0.99 2ytkA13 THR 29 H -0.11 0.52 0.04 -0.55 8.28 8.19 2ytkA13 THR 29 HA -0.05 -0.00 0.33 -0.75 4.39 3.92 2ytkA13 THR 29 HB -0.05 0.05 0.04 -0.04 4.32 4.33 2ytkA13 THR 29 HG23 -0.06 -0.00 0.01 -0.04 1.22 1.12 2ytkA13 ASN 30 H -0.05 0.55 -0.38 -0.55 8.53 8.10 2ytkA13 ASN 30 HA -0.00 0.04 0.42 -0.75 4.76 4.47 2ytkA13 ASN 30 HB2 -0.05 0.11 0.06 -0.04 2.88 2.96 2ytkA13 ASN 30 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.71 2ytkA13 ASN 30 HD21 -0.07 -0.01 -0.07 -0.04 7.03 6.85 2ytkA13 ASN 30 HD22 -0.04 -0.06 -0.08 -0.04 7.74 7.52 2ytkA13 HIS 31 H -0.00 0.37 -0.18 -0.55 8.41 8.04 2ytkA13 HIS 31 HA -0.03 0.03 0.45 -0.75 4.63 4.32 2ytkA13 HIS 31 HB2 -0.08 0.03 0.14 -0.04 3.26 3.30 2ytkA13 HIS 31 HB3 -0.16 0.10 0.31 -0.04 3.20 3.40 2ytkA13 HIS 31 HD2 -0.00 -0.07 -0.06 -0.04 6.97 6.78 2ytkA13 HIS 31 HE1 0.01 0.05 -0.10 -0.04 7.75 7.67 2ytkA13 TRP 32 H 0.44 0.50 0.03 -0.55 7.97 8.39 2ytkA13 TRP 32 HA 0.03 -0.08 0.32 -0.75 4.62 4.15 2ytkA13 TRP 32 HB2 0.01 0.18 0.08 -0.04 3.23 3.46 2ytkA13 TRP 32 HB3 0.04 0.02 -0.01 -0.04 3.23 3.23 2ytkA13 TRP 32 HD1 0.12 0.10 -0.05 -0.04 7.22 7.35 2ytkA13 TRP 32 HE1 0.14 -0.00 0.03 -0.04 10.20 10.33 2ytkA13 TRP 32 HE3 0.07 0.06 0.02 -0.04 7.59 7.69 2ytkA13 TRP 32 HZ2 0.07 -0.00 0.12 -0.04 7.44 7.59 2ytkA13 TRP 32 HZ3 0.03 0.07 0.01 -0.04 7.13 7.20 2ytkA13 TRP 32 HH2 0.03 0.07 0.03 -0.04 7.19 7.28 2ytkA13 ARG 33 H 0.07 0.21 -1.08 -0.55 8.46 7.11 2ytkA13 ARG 33 HA 0.05 0.02 0.40 -0.75 4.34 4.06 2ytkA13 ARG 33 HB2 -0.04 0.16 0.23 -0.04 1.90 2.21 2ytkA13 ARG 33 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 2ytkA13 ARG 33 HG2 0.02 -0.09 0.09 -0.04 1.67 1.65 2ytkA13 ARG 33 HG3 0.03 0.09 0.16 -0.04 1.67 1.91 2ytkA13 ARG 33 HD2 -0.01 0.10 0.17 -0.04 3.22 3.44 2ytkA13 ARG 33 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 2ytkA13 ILE 34 H -0.22 0.55 0.04 -0.55 8.25 8.07 2ytkA13 ILE 34 HA -0.12 -0.01 0.31 -0.75 4.18 3.62 2ytkA13 ILE 34 HB -0.21 -0.02 0.05 -0.04 1.89 1.66 2ytkA13 ILE 34 HG12 -0.90 0.17 -0.00 -0.04 1.49 0.72 2ytkA13 ILE 34 HG13 -1.12 0.02 -0.27 -0.04 1.21 -0.20 2ytkA13 ILE 34 HG23 -0.15 -0.03 0.08 -0.04 0.93 0.79 2ytkA13 ILE 34 HD13 -0.47 -0.03 -0.11 -0.04 0.88 0.23 2ytkA13 HIS 35 H -0.27 0.32 -0.65 -0.55 8.41 7.28 2ytkA13 HIS 35 HA -0.11 0.10 0.65 -0.75 4.63 4.52 2ytkA13 HIS 35 HB2 -0.19 0.16 0.19 -0.04 3.26 3.38 2ytkA13 HIS 35 HB3 -0.20 -0.07 0.06 -0.04 3.20 2.95 2ytkA13 HIS 35 HD2 -0.81 -0.10 0.00 -0.04 6.97 6.01 2ytkA13 HIS 35 HE1 -0.09 0.05 -0.14 -0.04 7.75 7.53 2ytkA13 THR 36 H 0.09 0.51 0.11 -0.55 8.28 8.44 2ytkA13 THR 36 HA 0.09 0.06 0.85 -0.75 4.39 4.64 2ytkA13 THR 36 HB 0.10 -0.04 0.05 -0.04 4.32 4.38 2ytkA13 THR 36 HG23 0.28 -0.01 -0.03 -0.04 1.22 1.41 2ytkA13 GLY 37 H 0.04 0.29 0.20 -0.55 8.43 8.42 2ytkA13 GLY 37 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 2ytkA13 GLY 37 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 2ytkA13 GLU 38 H 0.01 0.17 0.06 -0.55 8.60 8.30 2ytkA13 GLU 38 HA 0.01 0.14 0.61 -0.75 4.29 4.30 2ytkA13 GLU 38 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2ytkA13 GLU 38 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 2ytkA13 GLU 38 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2ytkA13 GLU 38 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2ytkA13 LYS 39 H 0.01 0.43 -0.38 -0.55 8.42 7.92 2ytkA13 LYS 39 HA 0.01 0.08 0.21 -0.75 4.32 3.86 2ytkA13 LYS 39 HB2 0.00 -0.00 0.11 -0.04 1.87 1.94 2ytkA13 LYS 39 HB3 0.01 0.00 0.06 -0.04 1.79 1.81 2ytkA13 LYS 39 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 2ytkA13 LYS 39 HG3 0.01 -0.18 -0.83 -0.04 1.46 0.41 2ytkA13 LYS 39 HD2 0.00 0.31 -0.09 -0.04 1.69 1.87 2ytkA13 LYS 39 HD3 0.00 -0.03 0.08 -0.04 1.68 1.68 2ytkA13 LYS 39 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2ytkA13 LYS 39 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2ytkA13 PRO 40 HA -0.00 0.10 0.44 -0.51 4.44 4.46 2ytkA13 PRO 40 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.17 2ytkA13 PRO 40 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2ytkA13 PRO 40 HG2 -0.02 0.10 0.05 -0.04 2.03 2.12 2ytkA13 PRO 40 HG3 -0.01 -0.01 -0.05 -0.04 2.03 1.91 2ytkA13 PRO 40 HD2 0.00 0.21 -0.10 -0.04 3.68 3.75 2ytkA13 PRO 40 HD3 0.00 -0.17 -0.61 -0.04 3.65 2.82 2ytkA13 SER 41 H -0.01 0.24 -0.09 -0.55 8.46 8.06 2ytkA13 SER 41 HA -0.00 0.14 0.74 -0.75 4.49 4.62 2ytkA13 SER 41 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 2ytkA13 SER 41 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 2ytkA13 GLY 42 H 0.00 0.26 0.13 -0.55 8.43 8.27 2ytkA13 GLY 42 HA2 0.02 0.08 0.52 -0.51 4.01 4.12 2ytkA13 GLY 42 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2ytkA13 PRO 43 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2ytkA13 PRO 43 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.24 2ytkA13 PRO 43 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2ytkA13 PRO 43 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.97 2ytkA13 PRO 43 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2ytkA13 PRO 43 HD2 -0.00 0.12 0.20 -0.04 3.68 3.95 2ytkA13 PRO 43 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2ytkA13 SER 44 H -0.00 0.13 0.14 -0.55 8.46 8.18 2ytkA13 SER 44 HA -0.00 0.16 0.95 -0.75 4.49 4.85 2ytkA13 SER 44 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2ytkA13 SER 44 HB3 -0.00 0.09 0.01 -0.04 3.93 3.99 2ytkA13 SER 45 H -0.00 0.14 0.11 -0.55 8.46 8.16 2ytkA13 SER 45 HA -0.00 0.05 0.40 -0.75 4.49 4.18 2ytkA13 SER 45 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 2ytkA13 SER 45 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2ytkA13 GLY 46 H -0.00 0.13 0.08 -0.55 8.43 8.09 2ytkA13 GLY 46 HA2 -0.00 0.27 0.73 -0.51 4.01 4.50 2ytkA13 GLY 46 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73