============================================================================= 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 -4.071 0.079 -1.349 -99.200 -91.000 PHE 22 1.000 2.952 -3.319 3.440 -99.200 -91.000 HIS 27 0.900 -1.079 0.313 7.126 -99.200 -91.000 HIS 31 0.900 7.772 -2.818 2.558 -99.200 -91.000 TRP 32 1.040 7.404 1.092 -2.547 -99.200 -91.000 TRP6 32 1.020 8.672 1.208 -4.534 -99.200 -91.000 HIS 35 0.900 11.800 -2.771 -0.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytkA14 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.63 2ytkA14 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2ytkA14 SER 2 H -0.00 0.17 0.04 -0.55 8.46 8.13 2ytkA14 SER 2 HA -0.00 0.06 0.52 -0.75 4.49 4.31 2ytkA14 SER 2 HB2 -0.00 0.19 -0.15 -0.04 3.95 3.95 2ytkA14 SER 2 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.79 2ytkA14 SER 3 H -0.00 0.17 0.06 -0.55 8.46 8.14 2ytkA14 SER 3 HA -0.00 0.10 0.59 -0.75 4.49 4.43 2ytkA14 SER 3 HB2 -0.00 -0.00 0.20 -0.04 3.95 4.10 2ytkA14 SER 3 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2ytkA14 GLY 4 H -0.01 0.38 0.21 -0.55 8.43 8.47 2ytkA14 GLY 4 HA2 -0.00 0.12 0.76 -0.51 4.01 4.37 2ytkA14 GLY 4 HA3 -0.00 0.03 0.18 -0.51 4.01 3.70 2ytkA14 SER 5 H -0.01 0.23 0.02 -0.55 8.46 8.15 2ytkA14 SER 5 HA -0.01 0.17 0.91 -0.75 4.49 4.81 2ytkA14 SER 5 HB2 -0.01 0.03 -0.17 -0.04 3.95 3.77 2ytkA14 SER 5 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.83 2ytkA14 SER 6 H -0.01 0.20 0.04 -0.55 8.46 8.15 2ytkA14 SER 6 HA -0.01 0.05 0.32 -0.75 4.49 4.10 2ytkA14 SER 6 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2ytkA14 SER 6 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 2ytkA14 GLY 7 H -0.01 0.12 -0.26 -0.55 8.43 7.73 2ytkA14 GLY 7 HA2 -0.01 0.14 0.86 -0.51 4.01 4.50 2ytkA14 GLY 7 HA3 -0.01 0.00 0.22 -0.51 4.01 3.72 2ytkA14 SER 8 H -0.01 0.18 0.02 -0.55 8.46 8.10 2ytkA14 SER 8 HA -0.01 0.08 0.35 -0.75 4.49 4.16 2ytkA14 SER 8 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.89 2ytkA14 SER 8 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 2ytkA14 GLY 9 H -0.01 -0.00 -0.07 -0.55 8.43 7.80 2ytkA14 GLY 9 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.73 2ytkA14 GLY 9 HA3 -0.02 0.17 0.39 -0.51 4.01 4.04 2ytkA14 GLU 10 H -0.01 0.08 0.01 -0.55 8.60 8.15 2ytkA14 GLU 10 HA -0.01 0.25 0.76 -0.75 4.29 4.53 2ytkA14 GLU 10 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 2ytkA14 GLU 10 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 2ytkA14 GLU 10 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2ytkA14 GLU 10 HG3 -0.01 0.10 -0.08 -0.04 2.34 2.31 2ytkA14 LYS 11 H 0.00 0.35 -0.06 -0.55 8.42 8.15 2ytkA14 LYS 11 HA 0.01 0.15 0.74 -0.75 4.32 4.47 2ytkA14 LYS 11 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 2ytkA14 LYS 11 HB3 0.10 0.02 0.15 -0.04 1.79 2.03 2ytkA14 LYS 11 HG2 0.07 0.13 -0.06 -0.04 1.46 1.56 2ytkA14 LYS 11 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2ytkA14 LYS 11 HD2 0.00 0.10 -0.14 -0.04 1.69 1.61 2ytkA14 LYS 11 HD3 0.01 -0.04 -0.14 -0.04 1.68 1.47 2ytkA14 LYS 11 HE2 0.01 -0.02 -0.88 -0.04 2.99 2.06 2ytkA14 LYS 11 HE3 -0.00 -0.19 -0.31 -0.04 2.99 2.45 2ytkA14 PRO 12 HA -0.19 0.10 0.37 -0.51 4.44 4.21 2ytkA14 PRO 12 HB2 -0.77 -0.02 0.09 -0.04 2.28 1.54 2ytkA14 PRO 12 HB3 -0.21 0.03 0.13 -0.04 2.02 1.92 2ytkA14 PRO 12 HG2 -0.07 0.07 0.03 -0.04 2.03 2.02 2ytkA14 PRO 12 HG3 -0.04 0.02 0.11 -0.04 2.03 2.07 2ytkA14 PRO 12 HD2 0.07 0.14 0.28 -0.04 3.68 4.13 2ytkA14 PRO 12 HD3 -0.02 0.17 0.25 -0.04 3.65 4.00 2ytkA14 TYR 13 H 0.05 0.12 -0.83 -0.55 8.29 7.09 2ytkA14 TYR 13 HA 0.08 0.14 0.74 -0.75 4.56 4.77 2ytkA14 TYR 13 HB2 0.12 0.02 -0.23 -0.04 3.06 2.94 2ytkA14 TYR 13 HB3 0.13 -0.08 -0.15 -0.04 2.98 2.84 2ytkA14 TYR 13 HD2 0.03 0.10 -0.15 -0.04 7.15 7.09 2ytkA14 TYR 13 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86 2ytkA14 LYS 14 H 0.19 0.25 0.03 -0.55 8.42 8.33 2ytkA14 LYS 14 HA 0.15 0.04 0.76 -0.75 4.32 4.51 2ytkA14 LYS 14 HB2 0.04 0.07 -0.02 -0.04 1.87 1.92 2ytkA14 LYS 14 HB3 0.07 -0.04 -0.03 -0.04 1.79 1.74 2ytkA14 LYS 14 HG2 0.03 0.25 -0.09 -0.04 1.46 1.61 2ytkA14 LYS 14 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2ytkA14 LYS 14 HD2 0.06 -0.08 -0.18 -0.04 1.69 1.45 2ytkA14 LYS 14 HD3 0.09 -0.17 -1.02 -0.04 1.68 0.54 2ytkA14 LYS 14 HE2 0.04 -0.08 -0.13 -0.04 2.99 2.78 2ytkA14 LYS 14 HE3 0.01 0.09 -0.05 -0.04 2.99 3.01 2ytkA14 CYS 15 H 0.14 0.21 -0.15 -0.55 8.50 8.15 2ytkA14 CYS 15 HA 0.33 0.06 0.48 -0.75 4.58 4.69 2ytkA14 CYS 15 HB2 0.26 0.08 0.03 -0.04 2.97 3.29 2ytkA14 CYS 15 HB3 0.04 -0.12 0.15 -0.04 2.97 3.00 2ytkA14 ASN 16 H 0.23 0.14 0.20 -0.55 8.53 8.55 2ytkA14 ASN 16 HA 0.05 0.25 0.61 -0.75 4.76 4.92 2ytkA14 ASN 16 HB2 0.12 0.07 0.04 -0.04 2.88 3.07 2ytkA14 ASN 16 HB3 0.21 -0.05 0.10 -0.04 2.79 3.01 2ytkA14 ASN 16 HD21 0.04 0.02 0.04 -0.04 7.03 7.10 2ytkA14 ASN 16 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2ytkA14 GLU 17 H -0.15 -0.09 -0.05 -0.55 8.60 7.77 2ytkA14 GLU 17 HA -0.26 0.15 0.41 -0.75 4.29 3.84 2ytkA14 GLU 17 HB2 -0.92 -0.04 0.10 -0.04 2.09 1.19 2ytkA14 GLU 17 HB3 -0.66 -0.10 0.05 -0.04 1.99 1.24 2ytkA14 GLU 17 HG2 -0.58 0.03 0.03 -0.04 2.34 1.77 2ytkA14 GLU 17 HG3 -1.25 0.02 -0.01 -0.04 2.34 1.06 2ytkA14 CYS 18 H -0.01 -0.18 -0.11 -0.55 8.50 7.64 2ytkA14 CYS 18 HA -0.06 0.30 0.86 -0.75 4.58 4.93 2ytkA14 CYS 18 HB2 0.07 0.07 -0.02 -0.04 2.97 3.05 2ytkA14 CYS 18 HB3 0.10 0.04 -0.06 -0.04 2.97 3.01 2ytkA14 GLY 19 H 0.02 -0.28 -0.05 -0.55 8.43 7.57 2ytkA14 GLY 19 HA2 -0.00 0.27 0.33 -0.51 4.01 4.11 2ytkA14 GLY 19 HA3 -0.01 0.21 0.91 -0.51 4.01 4.61 2ytkA14 LYS 20 H -0.03 -0.26 0.11 -0.55 8.42 7.68 2ytkA14 LYS 20 HA -0.19 0.17 0.40 -0.75 4.32 3.94 2ytkA14 LYS 20 HB2 -0.34 -0.14 0.12 -0.04 1.87 1.47 2ytkA14 LYS 20 HB3 -0.78 -0.02 0.12 -0.04 1.79 1.07 2ytkA14 LYS 20 HG2 -0.09 0.04 -0.01 -0.04 1.46 1.36 2ytkA14 LYS 20 HG3 -0.22 -0.00 0.02 -0.04 1.46 1.21 2ytkA14 LYS 20 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 2ytkA14 LYS 20 HD3 -0.45 -0.00 0.07 -0.04 1.68 1.26 2ytkA14 LYS 20 HE2 -0.18 0.03 0.06 -0.04 2.99 2.86 2ytkA14 LYS 20 HE3 -0.31 -0.04 0.17 -0.04 2.99 2.77 2ytkA14 VAL 21 H -0.75 0.20 0.19 -0.55 8.24 7.33 2ytkA14 VAL 21 HA -0.16 0.09 0.76 -0.75 4.13 4.06 2ytkA14 VAL 21 HB -0.19 -0.05 0.05 -0.04 2.12 1.89 2ytkA14 VAL 21 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.88 2ytkA14 VAL 21 HG23 -0.08 0.06 -0.09 -0.04 0.95 0.79 2ytkA14 PHE 22 H 0.11 0.58 0.26 -0.55 8.34 8.74 2ytkA14 PHE 22 HA 0.06 0.19 0.80 -0.75 4.62 4.92 2ytkA14 PHE 22 HB2 0.06 0.04 -0.11 -0.04 3.15 3.10 2ytkA14 PHE 22 HB3 0.12 -0.14 0.13 -0.04 3.06 3.13 2ytkA14 PHE 22 HD2 0.09 0.01 -0.14 -0.04 7.28 7.20 2ytkA14 PHE 22 HE2 -0.11 -0.02 -0.08 -0.04 7.38 7.13 2ytkA14 PHE 22 HZ -0.72 0.01 -0.03 -0.04 7.32 6.54 2ytkA14 THR 23 H 0.15 0.05 0.17 -0.55 8.28 8.11 2ytkA14 THR 23 HA 0.11 0.23 0.85 -0.75 4.39 4.82 2ytkA14 THR 23 HB -0.06 -0.07 0.14 -0.04 4.32 4.28 2ytkA14 THR 23 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2ytkA14 GLN 24 H -0.48 0.01 0.16 -0.55 8.47 7.62 2ytkA14 GLN 24 HA -0.28 0.28 0.86 -0.75 4.36 4.47 2ytkA14 GLN 24 HB2 -0.86 -0.05 0.07 -0.04 2.15 1.27 2ytkA14 GLN 24 HB3 -0.28 -0.04 0.09 -0.04 2.02 1.76 2ytkA14 GLN 24 HG2 -0.28 -0.03 -0.03 -0.04 2.40 2.01 2ytkA14 GLN 24 HG3 -0.15 0.06 0.01 -0.04 2.39 2.27 2ytkA14 GLN 24 HE21 -0.10 -0.08 0.06 -0.04 6.97 6.81 2ytkA14 GLN 24 HE22 -0.02 0.07 0.03 -0.04 7.69 7.73 2ytkA14 ASN 25 H -0.62 0.25 0.14 -0.55 8.53 7.75 2ytkA14 ASN 25 HA -0.73 0.10 0.36 -0.75 4.76 3.74 2ytkA14 ASN 25 HB2 -0.23 0.05 0.02 -0.04 2.88 2.67 2ytkA14 ASN 25 HB3 -0.67 0.12 0.11 -0.04 2.79 2.31 2ytkA14 ASN 25 HD21 -0.09 0.05 -0.05 -0.04 7.03 6.90 2ytkA14 ASN 25 HD22 -0.08 0.05 0.01 -0.04 7.74 7.68 2ytkA14 SER 26 H -0.18 0.13 -0.07 -0.55 8.46 7.80 2ytkA14 SER 26 HA -0.06 0.10 0.26 -0.75 4.49 4.03 2ytkA14 SER 26 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 2ytkA14 SER 26 HB3 0.04 0.09 -0.07 -0.04 3.93 3.94 2ytkA14 HIS 27 H 0.02 0.05 -0.68 -0.55 8.41 7.26 2ytkA14 HIS 27 HA -0.20 0.09 0.37 -0.75 4.63 4.15 2ytkA14 HIS 27 HB2 -0.16 0.17 0.12 -0.04 3.26 3.35 2ytkA14 HIS 27 HB3 -0.23 0.03 0.03 -0.04 3.20 2.99 2ytkA14 HIS 27 HD2 0.16 0.01 0.10 -0.04 6.97 7.19 2ytkA14 HIS 27 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.74 2ytkA14 LEU 28 H -0.23 0.34 -0.06 -0.55 8.37 7.87 2ytkA14 LEU 28 HA -0.62 0.02 0.42 -0.75 4.35 3.42 2ytkA14 LEU 28 HB2 0.12 0.00 -0.04 -0.04 1.64 1.68 2ytkA14 LEU 28 HB3 -0.02 0.03 0.18 -0.04 1.64 1.80 2ytkA14 LEU 28 HG 0.32 0.03 -0.31 -0.04 1.64 1.64 2ytkA14 LEU 28 HD13 0.49 -0.01 -0.24 -0.04 0.93 1.13 2ytkA14 LEU 28 HD23 0.29 0.03 -0.15 -0.04 0.89 1.02 2ytkA14 THR 29 H -0.06 0.39 0.02 -0.55 8.28 8.09 2ytkA14 THR 29 HA -0.08 0.01 0.28 -0.75 4.39 3.85 2ytkA14 THR 29 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 2ytkA14 THR 29 HG23 -0.07 0.05 -0.20 -0.04 1.22 0.96 2ytkA14 ASN 30 H -0.06 0.12 -1.21 -0.55 8.53 6.83 2ytkA14 ASN 30 HA 0.00 0.09 0.67 -0.75 4.76 4.77 2ytkA14 ASN 30 HB2 -0.08 0.18 0.18 -0.04 2.88 3.11 2ytkA14 ASN 30 HB3 -0.05 -0.08 0.01 -0.04 2.79 2.63 2ytkA14 ASN 30 HD21 -0.05 -0.03 -0.14 -0.04 7.03 6.77 2ytkA14 ASN 30 HD22 -0.03 -0.12 -0.04 -0.04 7.74 7.51 2ytkA14 HIS 31 H -0.05 0.48 0.20 -0.55 8.41 8.50 2ytkA14 HIS 31 HA -0.07 0.01 0.47 -0.75 4.63 4.29 2ytkA14 HIS 31 HB2 -0.30 0.03 0.16 -0.04 3.26 3.11 2ytkA14 HIS 31 HB3 -0.13 0.04 0.27 -0.04 3.20 3.33 2ytkA14 HIS 31 HD2 -0.04 -0.04 -0.18 -0.04 6.97 6.67 2ytkA14 HIS 31 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.70 2ytkA14 TRP 32 H 0.43 0.46 -0.26 -0.55 7.97 8.04 2ytkA14 TRP 32 HA 0.01 -0.05 0.27 -0.75 4.62 4.09 2ytkA14 TRP 32 HB2 0.02 0.19 -0.05 -0.04 3.23 3.34 2ytkA14 TRP 32 HB3 0.04 0.03 -0.04 -0.04 3.23 3.22 2ytkA14 TRP 32 HD1 0.14 0.08 -0.16 -0.04 7.22 7.24 2ytkA14 TRP 32 HE1 0.15 -0.07 -0.04 -0.04 10.20 10.21 2ytkA14 TRP 32 HE3 0.07 0.05 -0.02 -0.04 7.59 7.65 2ytkA14 TRP 32 HZ2 0.08 -0.04 0.01 -0.04 7.44 7.45 2ytkA14 TRP 32 HZ3 0.04 0.05 -0.02 -0.04 7.13 7.16 2ytkA14 TRP 32 HH2 0.04 0.04 -0.02 -0.04 7.19 7.22 2ytkA14 ARG 33 H 0.04 0.41 -0.97 -0.55 8.46 7.39 2ytkA14 ARG 33 HA 0.05 0.05 0.40 -0.75 4.34 4.09 2ytkA14 ARG 33 HB2 -0.05 0.13 0.23 -0.04 1.90 2.17 2ytkA14 ARG 33 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.72 2ytkA14 ARG 33 HG2 0.02 -0.05 0.08 -0.04 1.67 1.69 2ytkA14 ARG 33 HG3 0.01 0.14 0.19 -0.04 1.67 1.98 2ytkA14 ARG 33 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.17 2ytkA14 ARG 33 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 2ytkA14 ILE 34 H -0.22 0.31 0.04 -0.55 8.25 7.84 2ytkA14 ILE 34 HA -0.09 0.04 0.30 -0.75 4.18 3.67 2ytkA14 ILE 34 HB -0.16 -0.02 0.07 -0.04 1.89 1.74 2ytkA14 ILE 34 HG12 -0.86 0.20 0.10 -0.04 1.49 0.89 2ytkA14 ILE 34 HG13 -0.91 0.02 -0.27 -0.04 1.21 0.01 2ytkA14 ILE 34 HG23 -0.13 -0.01 0.09 -0.04 0.93 0.84 2ytkA14 ILE 34 HD13 -0.33 -0.03 -0.06 -0.04 0.88 0.41 2ytkA14 HIS 35 H -0.22 0.17 -0.96 -0.55 8.41 6.86 2ytkA14 HIS 35 HA -0.11 0.06 0.60 -0.75 4.63 4.43 2ytkA14 HIS 35 HB2 -0.22 0.19 0.12 -0.04 3.26 3.32 2ytkA14 HIS 35 HB3 -0.23 -0.05 0.02 -0.04 3.20 2.90 2ytkA14 HIS 35 HD2 -0.73 -0.08 -0.04 -0.04 6.97 6.07 2ytkA14 HIS 35 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.60 2ytkA14 THR 36 H 0.07 0.49 0.03 -0.55 8.28 8.32 2ytkA14 THR 36 HA 0.08 0.03 0.79 -0.75 4.39 4.54 2ytkA14 THR 36 HB 0.09 -0.04 0.01 -0.04 4.32 4.34 2ytkA14 THR 36 HG23 0.23 -0.02 -0.06 -0.04 1.22 1.34 2ytkA14 GLY 37 H 0.04 0.12 0.07 -0.55 8.43 8.12 2ytkA14 GLY 37 HA2 0.02 0.22 0.93 -0.51 4.01 4.67 2ytkA14 GLY 37 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 2ytkA14 GLU 38 H 0.02 0.04 0.11 -0.55 8.60 8.23 2ytkA14 GLU 38 HA 0.01 0.07 0.50 -0.75 4.29 4.12 2ytkA14 GLU 38 HB2 0.02 -0.05 0.22 -0.04 2.09 2.24 2ytkA14 GLU 38 HB3 0.01 0.14 0.16 -0.04 1.99 2.26 2ytkA14 GLU 38 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 2ytkA14 GLU 38 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2ytkA14 LYS 39 H 0.01 0.47 0.25 -0.55 8.42 8.59 2ytkA14 LYS 39 HA 0.02 -0.01 0.29 -0.75 4.32 3.87 2ytkA14 LYS 39 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2ytkA14 LYS 39 HB3 0.01 0.02 0.19 -0.04 1.79 1.98 2ytkA14 LYS 39 HG2 0.01 0.04 -0.27 -0.04 1.46 1.19 2ytkA14 LYS 39 HG3 0.01 -0.05 -0.13 -0.04 1.46 1.25 2ytkA14 LYS 39 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2ytkA14 LYS 39 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2ytkA14 LYS 39 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2ytkA14 LYS 39 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2ytkA14 PRO 40 HA 0.01 0.01 0.40 -0.51 4.44 4.35 2ytkA14 PRO 40 HB2 0.01 0.11 -0.18 -0.04 2.28 2.17 2ytkA14 PRO 40 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 2ytkA14 PRO 40 HG2 0.01 0.09 -0.05 -0.04 2.03 2.03 2ytkA14 PRO 40 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 2ytkA14 PRO 40 HD2 0.01 -0.02 0.14 -0.04 3.68 3.78 2ytkA14 PRO 40 HD3 0.01 0.09 0.14 -0.04 3.65 3.85 2ytkA14 SER 41 H 0.01 0.07 0.11 -0.55 8.46 8.10 2ytkA14 SER 41 HA 0.01 0.13 0.67 -0.75 4.49 4.54 2ytkA14 SER 41 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2ytkA14 SER 41 HB3 0.01 -0.02 0.17 -0.04 3.93 4.04 2ytkA14 GLY 42 H 0.01 0.18 0.14 -0.55 8.43 8.22 2ytkA14 GLY 42 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2ytkA14 GLY 42 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 2ytkA14 PRO 43 HA 0.00 0.03 0.42 -0.51 4.44 4.39 2ytkA14 PRO 43 HB2 0.00 0.02 -0.09 -0.04 2.28 2.17 2ytkA14 PRO 43 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2ytkA14 PRO 43 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 2ytkA14 PRO 43 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2ytkA14 PRO 43 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2ytkA14 PRO 43 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 2ytkA14 SER 44 H 0.00 0.13 0.10 -0.55 8.46 8.15 2ytkA14 SER 44 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2ytkA14 SER 44 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2ytkA14 SER 44 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 2ytkA14 SER 45 H 0.00 0.30 0.10 -0.55 8.46 8.31 2ytkA14 SER 45 HA 0.00 0.05 0.60 -0.75 4.49 4.39 2ytkA14 SER 45 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2ytkA14 SER 45 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90 2ytkA14 GLY 46 H 0.00 0.14 0.08 -0.55 8.43 8.10 2ytkA14 GLY 46 HA2 0.00 0.23 0.64 -0.51 4.01 4.37 2ytkA14 GLY 46 HA3 0.00 0.07 0.12 -0.51 4.01 3.69