data_Standard_amino_acid_chemical_shifts

loop_
   _Citation_ID
   _Citation_full

    1
;
  Bundi, A. and Wuthrich, K., "1H-NMR Parameters of the Common Amino Acid 
  Residues Measured in Aqueous Solutions of the Linear Tetrapeptides
  H-Gly-Gly-X-L-Ala-OH," Biopolymers 18, 285-297 (1979).
;

    2
;
  Richarz, R. and Wuthrich, K., "Carbon-13 NMR Chemical Shifts of the Common
  Amino Acid Residues Measured in Aqueous Solutions of the Linear Tetrapeptides
  H-Gly-Gly-X-L-Ala-OH," Biopolymers 17, 2133-2141 (1978).
;


    3
;
  Wuthrich, K. "NMR in Biological Research:  Peptides and Proteins," 
  North Holland, Amsterdam (1975).
;

stop_

_Details
;
Geminal groups are not stereospecifically assigned, although values have been
listed in the table for specific atoms or groups.

Users should refer to the references for details about the specific molecules
studied and the conditions used. 
;

loop_
   _Conditions_ID
   _Conditions_citation_ID
   _Conditions_molecule
   _Conditions_solvent
   _Conditions_pD
   _Conditions_temperature
   _Conditons_chem_shift_reference
   _Conditions_chem_shfit_reference_details
  
  one    1  'linear tetrapeptide'           D2O 7.0 35C  TSP  .
  two    2  'linear tetrapeptide'           D2O  .  35C  TMS  'internal ref. dioxane at 67.8ppm'
  three  3  'free amino acid; protonated'   D2O  .  .    DSS  .
  four   3  'free amino acid; zwiterion'    D2O  .  .    DSS  .
  five   3  'free amino acid; deprotonated' D2O  .  .    DSS  .
  six    3  'free amino acid'               TFA  .  .    TMS  .
  seven  3  'linear tetrapeptide'           DMSO .  .    TMS  .

stop_

loop_
     _Residue_label
     _Atom_name
     _Atom_type
     _Cond_one_chem_shift_value
     _Cond_two_chem_shift_value
     _Cond_three_chem_shift_value
     _Cond_four_chem_shift_value									
     _Cond_five_chem_shift_value									
     _Cond_six_chem_shift_value									
     _Cond_seven_chem_shift_value									

ALA	H 	H	8.249 	.	.	.	.	7.41	8.04
ALA	HA 	H	4.349 	.	4.20	4.11	3.22	4.49	4.34
ALA	HB 	H	1.395 	.	1.59	.	1.22	1.86	1.22
ALA	C 	C	.	175.8	.	.	.	.	171.8
ALA	CA 	C	.	50.8	.	.	.	.	48.0
ALA	CB 	C	.	17.7	.	.	.	.	18.2
CYS2	H 	H	8.312 	. 	. 	. 	. 	. 	8.29 
CYS2	HA 	H	4.686 	. 	4.55 	. 	3.58 	. 	4.64 
CYS2	HB2 	H	3.278 	. 	3.47 	. 	3.13 	. 	3.16 
CYS2	HB3 	H	2.958 	. 	3.38 	. 	2.92 	. 	2.88 
CYS2	HG 	H	. 	. 	. 	. 	. 	. 	. 
CYS2	C 	C	. 	173.9 	. 	. 	. 	. 	169.7 
CYS2	CA 	C	. 	53.9 	. 	. 	. 	. 	51.6
CYS2	CB 	C	. 	40.0 	. 	. 	. 	. 	40.3
CYS	H 	H	. 	. 	. 	. 	. 	7.58 	. 
CYS	HA 	H	. 	. 	4.31 	3.98 	3.56 	4.68 	. 
CYS	HB2 	H	. 	. 	3.16 	3.08 	2.98 	3.41 	. 
CYS	HB3 	H	. 	. 	3.11 	3.05 	2.80	3.36 	. 
CYS	HG 	H	. 	. 	. 	. 	. 	1.84 	. 
CYS	C 	C	. 	. 	. 	. 	. 	. 	. 
CYS	CA 	C	. 	. 	. 	. 	. 	. 	. 
CYS	CB 	C	. 	. 	. 	. 	. 	. 	. 
ASP	H 	H	8.410 	. 	. 	. 	. 	7.73 	8.21 
ASP	HA 	H	4.765 	. 	4.39 	4.09 	3.56 	4.76 	4.63 
ASP	HB2 	H	2.837 	. 	3.14 	3.01 	2.64 	3.54 	2.70 
ASP	HB3 	H	2.753 	. 	3.14 	3.00 	2.29 	3.54 	2.44
ASP	HD2	H	.	.	.	.	.	.	12.23 
ASP	C 	C	. 	174.2 	. 	. 	. 	. 	170.3 
ASP	CA 	C	. 	52.7 	. 	. 	. 	. 	49.2
ASP	CB 	C	. 	39.8 	. 	. 	. 	. 	36.3
ASP	CG 	C	. 	178.5 	. 	. 	. 	. 	171.5
GLU	H 	H	8.368 	. 	. 	. 	. 	7.71 	8.05 
GLU	HA 	H	4.295 	. 	4.16 	3.81 	3.23 	4.60 	4.34 
GLU	HB2 	H	2.092 	. 	2.28 	2.15 	1.84 	2.63 	1.87 
GLU	HB3 	H	1.969 	. 	2.24 	2.15 	1.84 	2.55 	1.87 
GLU	HG2 	H	2.314 	. 	2.64 	2.55 	2.21 	3.01 	2.26 
GLU	HG3 	H	2.283 	. 	2.64 	2.55 	2.21 	3.01 	2.26
GLU	HE2	H	.	.	.	.	.	.	12.08 
GLU	C 	C	. 	173.7 	. 	. 	. 	. 	170.9 
GLU	CA 	C	. 	55.4 	. 	. 	. 	. 	51.4 
GLU	CB 	C	. 	28.7 	. 	. 	. 	. 	27.6
GLU	CG 	C	. 	34.9 	. 	. 	. 	. 	30.0
GLU	CD 	C	. 	182.8 	. 	. 	. 	. 	173.9
PHE	H 	H	8.228 	. 	. 	. 	. 	7.33 	8.14 
PHE	HA 	H	4.663 	. 	4.38 	3.98 	3.51 	4.68 	4.56 
PHE	HB2 	H	3.223 	. 	3.33 	3.26 	2.99 	3.64 	3.03 
PHE	HB3 	H	2.991 	. 	3.26 	3.13 	2.86 	3.37 	2.75 
PHE	HD1 	H	7.339	. 	7.37 	. 	7.33 	7.43 	7.26 
PHE	HD2 	H	7.339 	. 	7.37 	. 	7.33	7.43 	7.26 
PHE	HE1 	H	7.339 	. 	7.37 	. 	7.33 	7.43 	7.26
PHE	HE2 	H	7.339 	. 	7.37 	. 	7.33	7.43 	7.26 
PHE	HZ 	H	7.339 	. 	7.37 	. 	7.33	7.43 	7.26 
PHE	C 	C	. 	172.9 	. 	. 	. 	. 	170.9 
PHE	CA 	C	. 	56.2	. 	. 	. 	. 	53.6
PHE	CB 	C	. 	38.4 	. 	. 	. 	. 	37.7
PHE	CG 	C	. 	137.8 	. 	. 	. 	. 	137.8
PHE	CD1 	C	. 	130.4 	. 	. 	. 	. 	127.9
PHE	CD2 	C	. 	130.4 	. 	. 	. 	. 	127.9
PHE	CE1 	C	. 	129.9 	. 	. 	. 	. 	129.0
PHE	CE2 	C	. 	129.9 	. 	. 	. 	. 	129.0
PHE	CZ 	C	. 	128.3 	. 	. 	. 	. 	126.1
GLY	H 	H	8.391 	. 	. 	. 	. 	7.47 	8.15 
GLY	HA2 	H	3.972 	. 	3.94 	3.55 	3.22 	4.28 	3.76 
GLY	HA3 	H	3.972 	. 	3.94 	3.55 	3.22 	4.28 	3.76 
GLY	C 	C	. 	171.8 	. 	. 	. 	. 	168.7 
GLY	CA 	C	. 	43.9 	. 	. 	. 	. 	42.1
HIS	H 	H	8.415 	. 	. 	. 	. 	7.82 	8.31 
HIS	HA 	H	4.630 	. 	4.45 	3.98 	3.51 	4.91 	4.66 
HIS	HB2 	H	3.263 	. 	3.49 	3.19 	2.97 	3.87 	3.22 
HIS	HB3 	H	3.198 	. 	3.49 	3.14 	2.84 	3.87 	2.96 
HIS	HD1 	H	. 	. 	. 	. 	. 	. 	. 
HIS	HD2 	H	7.140 	. 	7.49 	7.05 	6.93 	7.66 	7.35 
HIS	HE1 	H       8.120 	. 	8.70 	7.75 	7.68 	8.73 	8.35 
HIS	HE2 	H	. 	. 	. 	. 	. 	. 	14.20 
HIS	C 	C	. 	172.2 	. 	. 	. 	. 	170.0 
HIS	CA 	C	. 	53.6 	. 	. 	. 	. 	51.8
HIS	CB 	C	. 	28.1 	. 	. 	. 	. 	27.6
HIS	CG 	C	. 	129.5 	. 	. 	. 	. 	130.3
HIS	CD2 	C	. 	119.0 	. 	. 	. 	. 	116.8
HIS	CE1 	C	. 	135.2 	. 	. 	. 	. 	133.6
ILE	H 	H	8.195 	. 	. 	. 	. 	7.35 	8.26 
ILE	HA 	H	4.224 	. 	4.05 	3.65 	3.10 	4.41 	4.25 
ILE	HB 	H	1.894 	. 	2.06 	1.95 	1.64 	2.28 	. 
ILE	HG12 	H	1.478 	. 	2.42 	1.29 	1.24 	1.70 	. 
ILE	HG13 	H	1.190 	. 	2.42 	1.29 	1.24 	1.55 	. 
ILE	HG2 	H	0.943 	. 	1.04 	1.00 	0.93 	1.21 	0.86 
ILE	HD1 	H	0.885 	. 	0.96 	0.94 	0.89 	1.10 	0.84 
ILE	C 	C	. 	174.2 	. 	. 	. 	. 	170.6 
ILE	CA 	C	. 	59.6 	. 	. 	. 	. 	56.2
ILE	CB 	C	. 	37.5 	. 	. 	. 	. 	37.1
ILE	CG1 	C	. 	25.5 	. 	. 	. 	. 	24.2
ILE	CG2 	C	. 	15.8 	. 	. 	. 	. 	15.1
ILE	CD1 	C	. 	11.1 	. 	. 	. 	. 	11.0
LYS	H 	H	8.408 	. 	. 	. 	. 	7.60 	8.06 
LYS	HA 	H	4.358 	. 	4.08 	3.46 	3.24 	4.52 	4.29 
LYS	HB2 	H	1.870 	. 	1.94 	1.69 	1.53 	2.35 	1.57 
LYS	HB3 	H	1.747 	. 	1.94 	1.69 	1.53 	2.26 	1.57 
LYS	HG2 	H	1.471 	. 	1.52 	1.43 	1.28 	1.82 	1.40 
LYS	HG3 	H	1.471 	. 	1.52 	1.43 	1.28 	1.82 	1.40 
LYS	HD2 	H	1.708 	. 	1.71 	1.69 	1.40 	2.00 	1.57 
LYS	HD3 	H	1.708 	. 	1.71 	1.69 	1.40 	2.00 	1.57 
LYS	HE2 	H	3.023 	. 	3.06 	2.99 	2.60 	3.38 	2.73 
LYS	HE3 	H	3.023 	. 	3.06 	2.99 	2.60 	3.38 	2.73 
LYS	HZ 	H	7.519 	. 	. 	. 	. 	6.97 	8.03 
LYS	C 	C	. 	174.5 	. 	. 	. 	. 	171.2 
LYS	CA 	C	. 	54.6 	. 	. 	. 	. 	51.8
LYS	CB 	C	. 	31.9 	. 	. 	. 	. 	26.6
LYS	CG 	C	. 	23.2 	. 	. 	. 	. 	22.1
LYS	CD 	C	. 	27.6 	. 	. 	. 	. 	31.5
LYS	CE 	C	. 	40.4 	. 	. 	. 	. 	38.6
LEU	H 	H	8.423 	. 	. 	. 	. 	7.38 	7.95 
LEU	HA 	H	4.385 	. 	4.07 	3.72 	3.27 	4.48 	4.37 
LEU	HB2 	H	1.649 	. 	1.80 	1.70 	1.46 	2.00 	. 
LEU	HB3 	H	1.649 	. 	1.80 	1.70    1.42 	2.00 	. 
LEU	HG 	H	1.649 	. 	1.80 	1.70 	1.68 	2.00 	. 
LEU	HD1 	H	0.943 	. 	0.96 	0.96 	0.92 	1.11 	0.89 
LEU	HD2 	H	0.899 	. 	0.96 	0.94 	0.90 	1.10 	0.85 
LEU	C 	C	. 	174.7 	. 	. 	. 	. 	171.7 
LEU	CA 	C	. 	53.8 	. 	. 	. 	. 	50.5
LEU	CB 	C	. 	41.2 	. 	. 	. 	. 	41.0
LEU	CG 	C	. 	25.7 	. 	. 	. 	. 	24.0
LEU	CD1 	C	. 	23.6 	. 	. 	. 	. 	23.0
LEU	CD2 	C	. 	22.1 	. 	. 	. 	. 	21.6
MET	H 	H	8.418 	. 	. 	. 	. 	7.73 	8.07 
MET	HA 	H	4.513 	. 	4.24 	3.85 	3.23 	4.67 	4.41 
MET	HB2 	H	2.164 	. 	2.28 	2.15 	1.88 	2.64 	1.87 
MET	HB3 	H	2.000 	. 	2.28 	2.15 	1.88 	2.50 	1.87 
MET	HG2 	H	2.633 	. 	2.69 	2.97 	2.56 	2.96 	2.47 
MET	HG3 	H	2.633 	. 	2.69 	2.97 	2.56 	2.96 	2.47 
MET	HE 	H	2.128 	. 	2.12 	2.13 	2.12 	2.27 	2.05 
MET	C 	C	. 	173.4 	. 	. 	. 	. 	170.9 
MET	CA 	C	. 	54.0 	. 	. 	. 	. 	51.5
MET	CB 	C	. 	31.7 	. 	. 	. 	. 	32.0
MET	CG 	C	. 	30.6 	. 	. 	. 	. 	29.3
MET	CE 	C	. 	15.5 	. 	. 	. 	. 	14.6
ASN	H 	H	8.747 	. 	. 	. 	. 	7.79 	8.14 
ASN	HA 	H	4.755 	. 	4.38 	4.00 	3.59 	4.72 	4.61 
ASN	HB2 	H	2.831 	. 	3.06 	2.92 	2.67 	3.48 	2.60 
ASN	HB3 	H	2.755 	. 	3.06 	2.87 	2.44 	3.48 	2.38 
ASN	HD21 	H	6.912 	. 	. 	. 	. 	7.39 	7.28 
ASN	HD22 	H	7.591 	. 	. 	. 	. 	7.39 	6.88 
ASN	C 	C	. 	173.1 	. 	. 	. 	. 	170.9 
ASN	CA 	C	. 	51.5 	. 	. 	. 	. 	49.3
ASN	CB 	C	. 	37.7 	. 	. 	. 	. 	37.1
ASN	CG 	C	. 	175.6 	. 	. 	. 	. 	171.2
PROt	H1	H	.	.	.	.	.	8.08	.
PROt	H2	H	.	.	.	.	.	7.71	.
PROt	HA 	H	4.471 	. 	4.45 	4.11 	3.46 	4.78 	. 
PROt	HB2 	H	2.295 	. 	2.41 	2.31 	2.12 	2.74 	. 
PROt	HB3 	H	1.981 	. 	2.17 	2.11 	1.72 	2.50 	. 
PROt	HG2 	H	2.030 	. 	2.06 	2.00 	1.72 	2.35 	. 
PROt	HG3 	H       2.030	. 	2.06    2.00 	1.72 	2.29 	. 
PROt	HD2 	H	3.653 	. 	3.42 	3.40 	2.74 	3.82 	. 
PROt	HD3 	H	3.653 	. 	3.42 	3.33 	3.02 	3.76 	. 
PROt	C 	C	. 	174.1 	. 	. 	. 	. 	. 
PROt	CA 	C	. 	61.9 	. 	. 	. 	. 	. 
PROt	CB 	C	. 	30.6 	. 	. 	. 	. 	. 
PROt	CG 	C	. 	25.6 	. 	. 	. 	. 	. 
PROt	CD 	C	. 	48.3 	. 	. 	. 	. 	. 
PROc	C 	C	. 	173.7 	. 	. 	. 	. 	. 
PROc	CA 	C	. 	61.4 	. 	. 	. 	. 	. 
PROc	CB 	C	. 	33.0 	. 	. 	. 	. 	. 
PROc	CG 	C	. 	23.3 	. 	. 	. 	. 	. 
PROc	CD 	C	. 	48.9 	. 	. 	. 	. 	. 
GLN	H 	H	8.411 	. 	. 	. 	. 	7.90 	8.06 
GLN	HA 	H	4.373 	. 	4.18 	3.77 	3.27 	4.55 	4.32 
GLN	HB2 	H	2.131 	. 	2.27 	2.14 	1.86 	2.64 	1.89 
GLN	HB3 	H	2.010 	. 	2.27 	2.14 	1.86 	2.55 	1.80 
GLN	HG2 	H	2.379 	. 	2.55 	2.45 	2.31 	2.99 	2.13 
GLN	HG3 	H	2.379 	. 	2.55 	2.45 	2.31 	2.99 	2.13 
GLN	HE21 	H	6.875 	. 	. 	. 	. 	7.58 	7.24 
GLN	HE22 	H	7.594 	. 	. 	. 	. 	7.58 	6.76 
GLN	C 	C	. 	174.0 	. 	. 	. 	. 	170.9 
GLN	CA 	C	. 	54.1 	. 	. 	. 	. 	51.7
GLN	CB 	C	. 	28.1 	. 	. 	. 	. 	27.9
GLN	CG 	C	. 	32.2 	. 	. 	. 	. 	31.1
GLN	CD 	C	. 	179.0 	. 	. 	. 	. 	173.5
ARG	H 	H	8.274 	. 	. 	. 	. 	7.60 	8.07 
ARG	HA 	H	4.396 	. 	4.13 	3.21 	3.19 	4.46 	4.38 
ARG	HB2 	H	1.915 	. 	2.02 	1.63 	1.61 	2.34 	1.56 
ARG	HB3 	H	1.796 	. 	2.02 	1.63 	1.61 	2.25 	1.56 
ARG	HG2 	H	1.719 	. 	1.88 	1.63 	1.61 	2.06 	1.56 
ARG	HG3 	H	1.719 	. 	1.88 	1.63 	1.61 	2.06 	1.56 
ARG	HD2 	H	3.312 	. 	3.27 	3.21 	3.19 	3.43 	3.17 
ARG	HD3 	H	3.312 	. 	3.27 	3.21 	3.19 	3.43 	3.17 
ARG	HE 	H	. 	. 	. 	. 	. 	6.50 	. 
ARG	HH11 	H	. 	. 	. 	. 	. 	6.19 	. 
ARG	HH12 	H	. 	. 	. 	. 	. 	6.19 	. 
ARG	HH21 	H	. 	. 	. 	. 	. 	6.19 	. 
ARG	HH22 	H	. 	. 	. 	. 	. 	6.19 	. 
ARG	C 	C	. 	173.4 	. 	. 	. 	. 	171.0 
ARG	CA 	C	. 	54.6 	. 	. 	. 	. 	51.7
ARG	CB 	C	. 	29.6 	. 	. 	. 	. 	29.5
ARG	CG 	C	. 	25.5 	. 	. 	. 	. 	24.7
ARG	CD 	C	. 	41.8 	. 	. 	. 	. 	40.3
ARG	CZ 	C	. 	157.9 	. 	. 	. 	. 	159.3
ARG	NH1 	N	. 	. 	. 	. 	. 	. 	. 
ARG	NH2 	N	. 	. 	. 	. 	. 	. 	. 
SER	H 	H	8.380 	. 	. 	. 	. 	7.70 	7.98 
SER	HA 	H	4.498 	. 	4.22 	3.84 	3.35 	4.65 	4.34 
SER	HB2 	H	3.885 	. 	4.07 	3.95 	3.75 	4.56 	3.60 
SER	HB3 	H	3.885 	. 	4.03    3.95 	3.72 	4.51 	3.60 
SER	HG 	H	. 	. 	. 	. 	. 	. 	5.92 
SER	C 	C	. 	172.6 	. 	. 	. 	. 	169.7 
SER	CA 	C	. 	56.6 	. 	. 	. 	. 	54.8 
SER	CB 	C	. 	62.3 	. 	. 	. 	. 	61.6
THR	H 	H	8.236 	. 	. 	. 	. 	7.63 	7.83 
THR	HA 	H	4.346 	. 	4.42 	3.58 	3.10 	4.44 	4.22 
THR	HB 	H	4.220 	. 	4.03 	4.25 	3.95 	4.82 	3.93 
THR	HG1 	H	. 	. 	. 	. 	. 	. 	4.79 
THR	HG2 	H	1.232 	. 	1.36 	1.32 	1.20 	1.67 	1.07 
THR	C 	C	. 	172.5 	. 	. 	. 	. 	169.9 
THR	CA 	C	. 	60.1 	. 	. 	. 	. 	58.0
THR	CB 	C	. 	68.4 	. 	. 	. 	. 	66.6
THR	CG2 	C	. 	20.0 	. 	. 	. 	. 	19.7
VAL	H 	H	8.436 	. 	. 	. 	. 	7.33 	7.88 
VAL	HA 	H	4.184 	. 	3.98 	3.59 	3.05 	4.32 	4.26 
VAL	HB 	H	2.130 	. 	2.37 	2.27 	1.92	2.60 	1.97 
VAL	HG1 	H	0.969 	. 	1.05 	0.98 	0.86 	1.25 	0.98 
VAL	HG2 	H	0.942 	. 	1.07 	1.33 	0.92 	1.25 	0.92 
VAL	C 	C	. 	173.9 	. 	. 	. 	. 	170.4 
VAL	CA 	C	. 	60.7 	. 	. 	. 	. 	57.0
VAL	CB 	C	. 	31.4 	. 	. 	. 	. 	30.8
VAL	CG1 	C	. 	19.6 	. 	. 	. 	. 	19.0
VAL	CG2 	C	. 	18.6 	. 	. 	. 	. 	17.9
TRP	H 	H	8.094 	. 	. 	. 	. 	7.05 	8.09 
TRP	HA 	H	4.702 	. 	4.43 	4.05 	3.59 	4.71 	4.58 
TRP	HB2 	H	3.322 	. 	3.45 	3.45 	3.02 	3.79 	3.16 
TRP	HB3 	H	3.195 	. 	3.50 	3.31 	3.19 	3.57 	2.93 
TRP	HD1 	H	7.244 	. 	7.38 	7.31 	6.72 	7.24 	7.17 
TRP	HE1 	H	10.220 	. 	. 	. 	. 	. 	10.76 
TRP	HE3 	H	7.649 	. 	7.73 	7.72 	7.26 	7.58 	7.65 
TRP	HZ2 	H	7.504 	. 	7.59 	7.52 	7.02 	7.42 	7.35 
TRP	HZ3 	H	7.167 	. 	7.28 	7.28 	6.72 	7.29 	7.01 
TRP	HH2 	H	7.244 	. 	7.28 	7.28 	6.72 	7.19 	7.10 
TRP	C 	C	. 	173.4 	. 	. 	. 	. 	171.2 
TRP	CA 	C	. 	55.7 	. 	. 	. 	. 	53.1
TRP	CB 	C	. 	28.1 	. 	. 	. 	. 	27.9
TRP	CG 	C	. 	110.3 	. 	. 	. 	. 	109.7
TRP	CD1 	C	. 	125.9 	. 	. 	. 	. 	120.5 
TRP	CD2 	C	. 	128.3 	. 	. 	. 	. 	127.2
TRP	CE2 	C	. 	137.6 	. 	. 	. 	. 	135.9
TRP	CE3 	C	. 	120.7 	. 	. 	. 	. 	117.9
TRP	CZ2 	C	. 	113.2 	. 	. 	. 	. 	111.0
TRP	CZ3 	C	. 	123.2 	. 	. 	. 	. 	123.5
TRP	CH2 	C	. 	119.8 	. 	. 	. 	. 	118.2
TYR	H 	H	8.183 	. 	. 	. 	. 	7.37 	8.04 
TYR	HA 	H	4.604 	. 	3.32 	3.93 	3.44 	4.64 	4.46 
TYR	HB2 	H	3.127 	. 	3.24 	3.05 	2.72 	3.60 	2.91 
TYR	HB3 	H	2.922 	. 	3.19 	3.17 	2.88 	3.34 	2.64 
TYR	HD1 	H	7.149 	. 	7.18 	7.19 	7.04 	7.27 	7.02 
TYR	HD2 	H	7.149 	. 	7.18 	7.19 	7.04 	7.27 	7.02 
TYR	HE1 	H	6.857 	. 	6.90 	6.90 	6.67 	7.03 	6.64 
TYR	HE2 	H	6.857 	. 	6.90 	6.90 	6.67 	7.03 	6.64 
TYR	HH 	H	. 	. 	. 	. 	. 	. 	9.13 
TYR	C 	C	. 	172.9 	. 	. 	. 	. 	171.0 
TYR	CA 	C	. 	56.3 	. 	. 	. 	. 	53.9
TYR	CB 	C	. 	37.5 	. 	. 	. 	. 	36.9
TYR	CG 	C	. 	129.5 	. 	. 	. 	. 	127.9
TYR	CD1 	C	. 	131.8 	. 	. 	. 	. 	130.1
TYR	CD2 	C	. 	131.8 	. 	. 	. 	. 	130.1
TYR	CE1 	C	. 	116.7 	. 	. 	. 	. 	114.9
TYR	CE2 	C	. 	116.7 	. 	. 	. 	. 	114.9
TYR	CZ 	C	. 	155.5 	. 	. 	. 	. 	155.5

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