============================================================================= 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 -4.158 -0.204 -1.039 -99.200 -91.000 PHE 22 1.000 2.897 -3.412 3.300 -99.200 -91.000 HIS 27 0.900 -0.863 0.246 7.529 -99.200 -91.000 HIS 31 0.900 8.114 -2.716 2.657 -99.200 -91.000 TRP 32 1.040 6.912 0.408 -2.385 -99.200 -91.000 TRP6 32 1.020 7.949 0.381 -4.504 -99.200 -91.000 HIS 35 0.900 11.857 -2.926 -0.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytkA11 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 2ytkA11 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2ytkA11 SER 2 H -0.00 0.09 0.06 -0.55 8.46 8.06 2ytkA11 SER 2 HA -0.00 0.09 0.60 -0.75 4.49 4.42 2ytkA11 SER 2 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.98 2ytkA11 SER 2 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 2ytkA11 SER 3 H -0.00 0.22 0.12 -0.55 8.46 8.25 2ytkA11 SER 3 HA -0.00 0.18 0.90 -0.75 4.49 4.81 2ytkA11 SER 3 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2ytkA11 SER 3 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2ytkA11 GLY 4 H -0.00 0.39 0.01 -0.55 8.43 8.27 2ytkA11 GLY 4 HA2 -0.00 0.10 0.50 -0.51 4.01 4.09 2ytkA11 GLY 4 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 2ytkA11 SER 5 H -0.00 0.13 0.13 -0.55 8.46 8.17 2ytkA11 SER 5 HA -0.00 0.15 0.50 -0.75 4.49 4.38 2ytkA11 SER 5 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 2ytkA11 SER 5 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 2ytkA11 SER 6 H -0.00 0.02 0.02 -0.55 8.46 7.95 2ytkA11 SER 6 HA -0.00 0.02 0.27 -0.75 4.49 4.02 2ytkA11 SER 6 HB2 -0.00 -0.01 -0.40 -0.04 3.95 3.49 2ytkA11 SER 6 HB3 -0.00 0.18 0.32 -0.04 3.93 4.39 2ytkA11 GLY 7 H -0.00 0.00 -0.03 -0.55 8.43 7.86 2ytkA11 GLY 7 HA2 -0.00 0.23 0.88 -0.51 4.01 4.61 2ytkA11 GLY 7 HA3 -0.00 0.03 0.20 -0.51 4.01 3.73 2ytkA11 SER 8 H -0.00 0.12 0.13 -0.55 8.46 8.16 2ytkA11 SER 8 HA -0.00 0.09 0.58 -0.75 4.49 4.40 2ytkA11 SER 8 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 2ytkA11 SER 8 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2ytkA11 GLY 9 H -0.00 0.12 0.12 -0.55 8.43 8.13 2ytkA11 GLY 9 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 2ytkA11 GLY 9 HA3 -0.00 0.19 0.75 -0.51 4.01 4.44 2ytkA11 GLU 10 H -0.00 0.23 0.14 -0.55 8.60 8.42 2ytkA11 GLU 10 HA -0.00 0.08 0.50 -0.75 4.29 4.12 2ytkA11 GLU 10 HB2 -0.00 0.16 -0.09 -0.04 2.09 2.12 2ytkA11 GLU 10 HB3 -0.01 -0.06 -0.10 -0.04 1.99 1.78 2ytkA11 GLU 10 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.20 2ytkA11 GLU 10 HG3 -0.02 0.06 -0.34 -0.04 2.34 2.00 2ytkA11 LYS 11 H 0.00 0.19 0.11 -0.55 8.42 8.17 2ytkA11 LYS 11 HA 0.00 0.22 0.88 -0.75 4.32 4.67 2ytkA11 LYS 11 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 2ytkA11 LYS 11 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 2ytkA11 LYS 11 HG2 0.12 0.03 -0.00 -0.04 1.46 1.56 2ytkA11 LYS 11 HG3 0.14 -0.17 0.07 -0.04 1.46 1.46 2ytkA11 LYS 11 HD2 0.13 0.03 0.06 -0.04 1.69 1.86 2ytkA11 LYS 11 HD3 0.05 0.04 0.07 -0.04 1.68 1.80 2ytkA11 LYS 11 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2ytkA11 LYS 11 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2ytkA11 PRO 12 HA -0.19 0.10 0.38 -0.51 4.44 4.22 2ytkA11 PRO 12 HB2 -0.83 -0.00 0.06 -0.04 2.28 1.47 2ytkA11 PRO 12 HB3 -0.26 0.03 0.12 -0.04 2.02 1.87 2ytkA11 PRO 12 HG2 -0.47 0.06 0.05 -0.04 2.03 1.63 2ytkA11 PRO 12 HG3 -0.14 0.04 0.11 -0.04 2.03 1.99 2ytkA11 PRO 12 HD2 0.02 0.10 0.28 -0.04 3.68 4.03 2ytkA11 PRO 12 HD3 -0.06 0.22 0.25 -0.04 3.65 4.02 2ytkA11 TYR 13 H 0.02 0.07 -0.58 -0.55 8.29 7.25 2ytkA11 TYR 13 HA 0.11 0.16 0.87 -0.75 4.56 4.94 2ytkA11 TYR 13 HB2 0.15 0.28 0.12 -0.04 3.06 3.57 2ytkA11 TYR 13 HB3 0.17 -0.10 -0.05 -0.04 2.98 2.96 2ytkA11 TYR 13 HD2 0.04 0.09 -0.04 -0.04 7.15 7.20 2ytkA11 TYR 13 HE2 0.00 0.04 0.01 -0.04 6.85 6.87 2ytkA11 LYS 14 H 0.22 0.25 0.01 -0.55 8.42 8.35 2ytkA11 LYS 14 HA 0.22 0.15 0.92 -0.75 4.32 4.85 2ytkA11 LYS 14 HB2 0.09 -0.03 -0.11 -0.04 1.87 1.78 2ytkA11 LYS 14 HB3 0.10 -0.03 0.04 -0.04 1.79 1.87 2ytkA11 LYS 14 HG2 0.10 0.17 -0.22 -0.04 1.46 1.47 2ytkA11 LYS 14 HG3 0.06 0.21 -0.07 -0.04 1.46 1.62 2ytkA11 LYS 14 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 2ytkA11 LYS 14 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 2ytkA11 LYS 14 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2ytkA11 LYS 14 HE3 0.01 0.15 -0.06 -0.04 2.99 3.06 2ytkA11 CYS 15 H 0.33 0.32 0.06 -0.55 8.50 8.67 2ytkA11 CYS 15 HA 0.62 0.07 0.41 -0.75 4.58 4.92 2ytkA11 CYS 15 HB2 0.55 0.07 0.08 -0.04 2.97 3.63 2ytkA11 CYS 15 HB3 0.21 -0.31 0.13 -0.04 2.97 2.96 2ytkA11 ASN 16 H 0.06 0.00 0.20 -0.55 8.53 8.25 2ytkA11 ASN 16 HA 0.06 0.31 0.85 -0.75 4.76 5.22 2ytkA11 ASN 16 HB2 0.30 0.02 0.04 -0.04 2.88 3.19 2ytkA11 ASN 16 HB3 0.09 -0.01 0.03 -0.04 2.79 2.86 2ytkA11 ASN 16 HD21 0.04 -0.01 -0.11 -0.04 7.03 6.91 2ytkA11 ASN 16 HD22 0.04 0.01 -0.04 -0.04 7.74 7.72 2ytkA11 GLU 17 H -0.59 -0.06 0.14 -0.55 8.60 7.54 2ytkA11 GLU 17 HA -0.37 0.13 0.36 -0.75 4.29 3.66 2ytkA11 GLU 17 HB2 -1.38 -0.18 0.16 -0.04 2.09 0.65 2ytkA11 GLU 17 HB3 -1.57 0.11 -0.02 -0.04 1.99 0.46 2ytkA11 GLU 17 HG2 -0.94 0.08 0.04 -0.04 2.34 1.48 2ytkA11 GLU 17 HG3 -0.54 0.08 0.06 -0.04 2.34 1.89 2ytkA11 CYS 18 H -0.12 -0.19 -0.19 -0.55 8.50 7.46 2ytkA11 CYS 18 HA -0.03 0.29 0.84 -0.75 4.58 4.93 2ytkA11 CYS 18 HB2 0.07 0.07 -0.06 -0.04 2.97 3.01 2ytkA11 CYS 18 HB3 0.21 0.04 -0.05 -0.04 2.97 3.13 2ytkA11 GLY 19 H 0.04 -0.29 -0.18 -0.55 8.43 7.45 2ytkA11 GLY 19 HA2 0.04 0.37 0.17 -0.51 4.01 4.08 2ytkA11 GLY 19 HA3 0.00 0.25 0.85 -0.51 4.01 4.60 2ytkA11 LYS 20 H 0.05 -0.23 0.06 -0.55 8.42 7.75 2ytkA11 LYS 20 HA -0.15 0.22 0.55 -0.75 4.32 4.18 2ytkA11 LYS 20 HB2 -0.11 -0.13 0.08 -0.04 1.87 1.67 2ytkA11 LYS 20 HB3 -0.69 0.04 0.05 -0.04 1.79 1.16 2ytkA11 LYS 20 HG2 -0.23 0.06 0.03 -0.04 1.46 1.28 2ytkA11 LYS 20 HG3 -0.10 0.02 -0.10 -0.04 1.46 1.24 2ytkA11 LYS 20 HD2 -0.47 -0.08 -0.02 -0.04 1.69 1.08 2ytkA11 LYS 20 HD3 -0.27 0.03 -0.01 -0.04 1.68 1.39 2ytkA11 LYS 20 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.88 2ytkA11 LYS 20 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2ytkA11 VAL 21 H -0.53 0.22 0.19 -0.55 8.24 7.57 2ytkA11 VAL 21 HA -0.06 0.23 0.98 -0.75 4.13 4.52 2ytkA11 VAL 21 HB -0.14 -0.04 0.06 -0.04 2.12 1.95 2ytkA11 VAL 21 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2ytkA11 VAL 21 HG23 -0.04 0.06 -0.28 -0.04 0.95 0.66 2ytkA11 PHE 22 H 0.22 0.56 0.20 -0.55 8.34 8.77 2ytkA11 PHE 22 HA 0.06 0.15 0.86 -0.75 4.62 4.94 2ytkA11 PHE 22 HB2 0.05 0.04 -0.07 -0.04 3.15 3.14 2ytkA11 PHE 22 HB3 0.10 -0.08 0.06 -0.04 3.06 3.09 2ytkA11 PHE 22 HD2 0.13 0.01 -0.16 -0.04 7.28 7.22 2ytkA11 PHE 22 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 2ytkA11 PHE 22 HZ -0.64 -0.01 -0.06 -0.04 7.32 6.57 2ytkA11 THR 23 H 0.10 0.13 0.16 -0.55 8.28 8.13 2ytkA11 THR 23 HA 0.10 0.14 0.54 -0.75 4.39 4.42 2ytkA11 THR 23 HB -0.00 0.04 0.06 -0.04 4.32 4.38 2ytkA11 THR 23 HG23 0.04 0.03 0.04 -0.04 1.22 1.28 2ytkA11 GLN 24 H -0.37 0.03 0.03 -0.55 8.47 7.61 2ytkA11 GLN 24 HA -0.36 0.27 0.87 -0.75 4.36 4.39 2ytkA11 GLN 24 HB2 -1.02 -0.04 0.07 -0.04 2.15 1.11 2ytkA11 GLN 24 HB3 -0.30 -0.05 0.07 -0.04 2.02 1.70 2ytkA11 GLN 24 HG2 -0.17 0.09 -0.02 -0.04 2.40 2.27 2ytkA11 GLN 24 HG3 -0.28 -0.04 -0.10 -0.04 2.39 1.92 2ytkA11 GLN 24 HE21 -0.09 -0.02 -0.00 -0.04 6.97 6.82 2ytkA11 GLN 24 HE22 0.05 0.05 0.00 -0.04 7.69 7.76 2ytkA11 ASN 25 H -0.52 0.24 0.15 -0.55 8.53 7.86 2ytkA11 ASN 25 HA -0.58 0.13 0.40 -0.75 4.76 3.95 2ytkA11 ASN 25 HB2 -0.13 0.05 0.03 -0.04 2.88 2.80 2ytkA11 ASN 25 HB3 -0.37 0.12 0.12 -0.04 2.79 2.61 2ytkA11 ASN 25 HD21 -0.07 0.03 -0.14 -0.04 7.03 6.80 2ytkA11 ASN 25 HD22 -0.06 0.06 0.00 -0.04 7.74 7.70 2ytkA11 SER 26 H -0.14 0.14 -0.05 -0.55 8.46 7.85 2ytkA11 SER 26 HA -0.04 0.10 0.28 -0.75 4.49 4.08 2ytkA11 SER 26 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 2ytkA11 SER 26 HB3 0.14 -0.00 -0.04 -0.04 3.93 3.98 2ytkA11 HIS 27 H 0.05 0.06 -0.67 -0.55 8.41 7.30 2ytkA11 HIS 27 HA -0.14 0.10 0.39 -0.75 4.63 4.22 2ytkA11 HIS 27 HB2 -0.04 0.17 0.08 -0.04 3.26 3.44 2ytkA11 HIS 27 HB3 0.01 0.03 0.02 -0.04 3.20 3.22 2ytkA11 HIS 27 HD2 0.15 0.01 0.07 -0.04 6.97 7.16 2ytkA11 HIS 27 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 2ytkA11 LEU 28 H -0.20 0.34 -0.10 -0.55 8.37 7.85 2ytkA11 LEU 28 HA -0.87 0.02 0.45 -0.75 4.35 3.20 2ytkA11 LEU 28 HB2 0.13 0.00 0.00 -0.04 1.64 1.74 2ytkA11 LEU 28 HB3 -0.01 0.06 0.19 -0.04 1.64 1.83 2ytkA11 LEU 28 HG 0.23 0.03 -0.30 -0.04 1.64 1.56 2ytkA11 LEU 28 HD13 0.63 -0.03 -0.15 -0.04 0.93 1.34 2ytkA11 LEU 28 HD23 0.31 -0.00 -0.12 -0.04 0.89 1.04 2ytkA11 THR 29 H -0.08 0.56 0.05 -0.55 8.28 8.27 2ytkA11 THR 29 HA -0.11 0.02 0.30 -0.75 4.39 3.84 2ytkA11 THR 29 HB -0.09 -0.03 0.03 -0.04 4.32 4.19 2ytkA11 THR 29 HG23 -0.05 0.05 -0.18 -0.04 1.22 0.99 2ytkA11 ASN 30 H -0.06 0.23 -0.80 -0.55 8.53 7.36 2ytkA11 ASN 30 HA -0.00 0.07 0.53 -0.75 4.76 4.61 2ytkA11 ASN 30 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 2ytkA11 ASN 30 HB3 -0.06 0.06 0.17 -0.04 2.79 2.92 2ytkA11 ASN 30 HD21 -0.06 0.00 -0.02 -0.04 7.03 6.91 2ytkA11 ASN 30 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2ytkA11 HIS 31 H -0.05 0.50 0.03 -0.55 8.41 8.34 2ytkA11 HIS 31 HA -0.05 0.01 0.41 -0.75 4.63 4.24 2ytkA11 HIS 31 HB2 -0.18 0.03 0.17 -0.04 3.26 3.24 2ytkA11 HIS 31 HB3 -0.21 0.07 0.29 -0.04 3.20 3.31 2ytkA11 HIS 31 HD2 0.15 -0.07 -0.02 -0.04 6.97 6.98 2ytkA11 HIS 31 HE1 -0.19 0.05 -0.06 -0.04 7.75 7.51 2ytkA11 TRP 32 H 0.38 0.49 -0.10 -0.55 7.97 8.20 2ytkA11 TRP 32 HA -0.11 -0.09 0.32 -0.75 4.62 3.98 2ytkA11 TRP 32 HB2 -0.02 0.19 -0.01 -0.04 3.23 3.35 2ytkA11 TRP 32 HB3 0.00 0.03 -0.04 -0.04 3.23 3.17 2ytkA11 TRP 32 HD1 0.11 0.19 -0.04 -0.04 7.22 7.44 2ytkA11 TRP 32 HE1 0.17 -0.04 -0.02 -0.04 10.20 10.27 2ytkA11 TRP 32 HE3 0.03 0.07 -0.00 -0.04 7.59 7.64 2ytkA11 TRP 32 HZ2 0.07 0.02 0.07 -0.04 7.44 7.55 2ytkA11 TRP 32 HZ3 0.01 0.08 0.00 -0.04 7.13 7.17 2ytkA11 TRP 32 HH2 0.01 0.07 0.02 -0.04 7.19 7.25 2ytkA11 ARG 33 H 0.08 0.36 -0.85 -0.55 8.46 7.49 2ytkA11 ARG 33 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 2ytkA11 ARG 33 HB2 -0.02 0.06 0.21 -0.04 1.90 2.11 2ytkA11 ARG 33 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.74 2ytkA11 ARG 33 HG2 0.04 0.02 0.19 -0.04 1.67 1.88 2ytkA11 ARG 33 HG3 0.00 -0.10 0.18 -0.04 1.67 1.71 2ytkA11 ARG 33 HD2 0.01 -0.02 0.06 -0.04 3.22 3.22 2ytkA11 ARG 33 HD3 0.03 -0.02 0.07 -0.04 3.22 3.26 2ytkA11 ILE 34 H -0.15 0.49 0.01 -0.55 8.25 8.05 2ytkA11 ILE 34 HA -0.08 0.02 0.34 -0.75 4.18 3.71 2ytkA11 ILE 34 HB -0.15 -0.04 0.03 -0.04 1.89 1.70 2ytkA11 ILE 34 HG12 -0.37 -0.09 -0.01 -0.04 1.49 0.98 2ytkA11 ILE 34 HG13 -0.74 0.07 0.00 -0.04 1.21 0.50 2ytkA11 ILE 34 HG23 -0.06 -0.03 0.08 -0.04 0.93 0.87 2ytkA11 ILE 34 HD13 -0.96 -0.02 -0.32 -0.04 0.88 -0.46 2ytkA11 HIS 35 H -0.30 0.21 -0.36 -0.55 8.41 7.42 2ytkA11 HIS 35 HA -0.12 0.00 0.45 -0.75 4.63 4.21 2ytkA11 HIS 35 HB2 -0.29 0.15 0.21 -0.04 3.26 3.30 2ytkA11 HIS 35 HB3 -0.24 -0.04 0.02 -0.04 3.20 2.90 2ytkA11 HIS 35 HD2 -0.89 -0.08 0.01 -0.04 6.97 5.96 2ytkA11 HIS 35 HE1 -0.06 0.06 -0.11 -0.04 7.75 7.60 2ytkA11 THR 36 H 0.08 0.55 -0.05 -0.55 8.28 8.32 2ytkA11 THR 36 HA 0.08 -0.01 0.52 -0.75 4.39 4.23 2ytkA11 THR 36 HB 0.08 -0.04 0.06 -0.04 4.32 4.38 2ytkA11 THR 36 HG23 0.23 -0.05 -0.05 -0.04 1.22 1.30 2ytkA11 GLY 37 H 0.04 0.32 0.15 -0.55 8.43 8.39 2ytkA11 GLY 37 HA2 0.02 0.06 0.61 -0.51 4.01 4.19 2ytkA11 GLY 37 HA3 0.01 -0.00 0.31 -0.51 4.01 3.82 2ytkA11 GLU 38 H 0.01 0.15 0.16 -0.55 8.60 8.38 2ytkA11 GLU 38 HA 0.01 0.09 0.60 -0.75 4.29 4.24 2ytkA11 GLU 38 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 2ytkA11 GLU 38 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2ytkA11 GLU 38 HG2 0.01 0.02 0.13 -0.04 2.34 2.46 2ytkA11 GLU 38 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 2ytkA11 LYS 39 H 0.01 0.07 0.06 -0.55 8.42 8.01 2ytkA11 LYS 39 HA 0.01 0.20 0.81 -0.75 4.32 4.58 2ytkA11 LYS 39 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2ytkA11 LYS 39 HB3 0.01 0.05 -0.13 -0.04 1.79 1.68 2ytkA11 LYS 39 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2ytkA11 LYS 39 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2ytkA11 LYS 39 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 2ytkA11 LYS 39 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2ytkA11 LYS 39 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2ytkA11 LYS 39 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2ytkA11 PRO 40 HA 0.00 0.03 0.42 -0.51 4.44 4.39 2ytkA11 PRO 40 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 2ytkA11 PRO 40 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 2ytkA11 PRO 40 HG2 -0.00 0.15 -0.04 -0.04 2.03 2.10 2ytkA11 PRO 40 HG3 0.00 -0.00 0.02 -0.04 2.03 2.01 2ytkA11 PRO 40 HD2 0.00 0.25 -0.21 -0.04 3.68 3.69 2ytkA11 PRO 40 HD3 0.01 -0.07 -0.13 -0.04 3.65 3.41 2ytkA11 SER 41 H 0.00 0.01 0.15 -0.55 8.46 8.07 2ytkA11 SER 41 HA 0.00 0.09 0.38 -0.75 4.49 4.21 2ytkA11 SER 41 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2ytkA11 SER 41 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2ytkA11 GLY 42 H -0.00 0.12 0.21 -0.55 8.43 8.21 2ytkA11 GLY 42 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.81 2ytkA11 GLY 42 HA3 -0.01 0.25 0.94 -0.51 4.01 4.69 2ytkA11 PRO 43 HA 0.00 0.08 0.38 -0.51 4.44 4.39 2ytkA11 PRO 43 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 2ytkA11 PRO 43 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2ytkA11 PRO 43 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.00 2ytkA11 PRO 43 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2ytkA11 PRO 43 HD2 -0.01 0.17 0.22 -0.04 3.68 4.02 2ytkA11 PRO 43 HD3 -0.01 0.09 0.17 -0.04 3.65 3.87 2ytkA11 SER 44 H -0.00 0.02 -0.95 -0.55 8.46 6.98 2ytkA11 SER 44 HA 0.01 -0.07 0.24 -0.75 4.49 3.92 2ytkA11 SER 44 HB2 0.01 0.05 -0.08 -0.04 3.95 3.89 2ytkA11 SER 44 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 2ytkA11 SER 45 H 0.02 0.07 0.10 -0.55 8.46 8.11 2ytkA11 SER 45 HA 0.02 0.13 0.72 -0.75 4.49 4.60 2ytkA11 SER 45 HB2 0.03 -0.04 0.21 -0.04 3.95 4.11 2ytkA11 SER 45 HB3 0.03 -0.04 0.13 -0.04 3.93 4.01 2ytkA11 GLY 46 H 0.01 0.38 -0.02 -0.55 8.43 8.25 2ytkA11 GLY 46 HA2 0.01 0.11 0.33 -0.51 4.01 3.96 2ytkA11 GLY 46 HA3 0.01 0.07 0.08 -0.51 4.01 3.67