============================================================================= 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. PHE 4 1.000 18.463 -2.511 -6.438 -99.200 -91.000 HIS 6 0.900 22.205 0.288 0.530 -99.200 -91.000 TYR 10 0.840 28.656 3.618 11.709 -99.200 -91.000 HIS 13 0.900 34.411 5.715 7.629 -99.200 -91.000 HIS 14 0.900 28.258 -0.477 4.686 -99.200 -91.000 PHE 19 1.000 27.681 9.739 -3.184 -99.200 -91.000 PHE 20 1.000 36.259 5.298 -4.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA13 ASP 1 HA 0.01 -0.08 0.14 -0.75 4.63 3.96 1amlA13 ASP 1 HB2 -0.01 -0.18 0.13 -0.04 2.71 2.61 1amlA13 ASP 1 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 1amlA13 ALA 2 H 0.01 -0.01 0.07 -0.55 8.40 7.93 1amlA13 ALA 2 HA 0.11 0.07 0.36 -0.75 4.34 4.13 1amlA13 ALA 2 HB3 0.06 -0.04 0.12 -0.04 1.41 1.51 1amlA13 GLU 3 H 0.10 -0.10 0.18 -0.55 8.60 8.24 1amlA13 GLU 3 HA -0.11 0.11 0.32 -0.75 4.29 3.86 1amlA13 GLU 3 HB2 0.01 0.33 -0.32 -0.04 2.09 2.07 1amlA13 GLU 3 HB3 0.03 -0.07 0.00 -0.04 1.99 1.92 1amlA13 GLU 3 HG2 0.01 -0.06 0.10 -0.04 2.34 2.34 1amlA13 GLU 3 HG3 -0.02 0.02 0.14 -0.04 2.34 2.44 1amlA13 PHE 4 H -0.51 -0.13 0.20 -0.55 8.34 7.35 1amlA13 PHE 4 HA 0.02 0.23 0.84 -0.75 4.62 4.96 1amlA13 PHE 4 HB2 0.01 0.03 0.05 -0.04 3.15 3.21 1amlA13 PHE 4 HB3 0.01 0.02 0.08 -0.04 3.06 3.12 1amlA13 PHE 4 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.23 1amlA13 PHE 4 HE2 0.00 0.01 0.03 -0.04 7.38 7.38 1amlA13 PHE 4 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1amlA13 ARG 5 H -1.48 -0.11 0.05 -0.55 8.46 6.37 1amlA13 ARG 5 HA 0.01 0.28 0.84 -0.75 4.34 4.71 1amlA13 ARG 5 HB2 0.10 -0.03 0.03 -0.04 1.90 1.95 1amlA13 ARG 5 HB3 -0.05 -0.09 0.14 -0.04 1.80 1.76 1amlA13 ARG 5 HG2 0.16 -0.01 0.02 -0.04 1.67 1.80 1amlA13 ARG 5 HG3 0.08 -0.00 0.07 -0.04 1.67 1.78 1amlA13 ARG 5 HD2 0.16 0.24 -0.04 -0.04 3.22 3.53 1amlA13 ARG 5 HD3 0.33 -0.04 -0.11 -0.04 3.22 3.36 1amlA13 HIS 6 H 0.05 0.03 0.04 -0.55 8.41 7.99 1amlA13 HIS 6 HA -0.03 -0.12 0.35 -0.75 4.63 4.09 1amlA13 HIS 6 HB2 -0.21 -0.09 -0.59 -0.04 3.26 2.33 1amlA13 HIS 6 HB3 -0.10 0.15 -0.00 -0.04 3.20 3.21 1amlA13 HIS 6 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.89 1amlA13 HIS 6 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 1amlA13 ASP 7 H -0.22 -0.04 -0.01 -0.55 8.40 7.59 1amlA13 ASP 7 HA -0.04 0.32 0.87 -0.75 4.63 5.03 1amlA13 ASP 7 HB2 -0.03 0.05 -0.07 -0.04 2.71 2.61 1amlA13 ASP 7 HB3 -0.08 -0.14 0.13 -0.04 2.70 2.57 1amlA13 SER 8 H -0.16 0.10 0.01 -0.55 8.46 7.86 1amlA13 SER 8 HA -0.16 0.00 0.41 -0.75 4.49 3.99 1amlA13 SER 8 HB2 -0.06 0.19 0.14 -0.04 3.95 4.18 1amlA13 SER 8 HB3 -0.06 -0.06 -0.18 -0.04 3.93 3.59 1amlA13 GLY 9 H -0.34 0.11 0.04 -0.55 8.43 7.69 1amlA13 GLY 9 HA2 -0.25 0.29 0.98 -0.51 4.01 4.52 1amlA13 GLY 9 HA3 -1.14 -0.09 0.38 -0.51 4.01 2.65 1amlA13 TYR 10 H -0.09 0.01 0.09 -0.55 8.29 7.75 1amlA13 TYR 10 HA -0.02 0.37 0.87 -0.75 4.56 5.03 1amlA13 TYR 10 HB2 0.08 0.18 -0.03 -0.04 3.06 3.26 1amlA13 TYR 10 HB3 0.15 -0.44 0.29 -0.04 2.98 2.94 1amlA13 TYR 10 HD2 0.07 -0.03 0.19 -0.04 7.15 7.33 1amlA13 TYR 10 HE2 0.02 0.11 0.04 -0.04 6.85 6.98 1amlA13 GLU 11 H -0.43 -0.18 0.25 -0.55 8.60 7.70 1amlA13 GLU 11 HA -0.06 0.16 0.55 -0.75 4.29 4.18 1amlA13 GLU 11 HB2 -0.48 -0.05 -0.07 -0.04 2.09 1.45 1amlA13 GLU 11 HB3 -0.18 0.07 -0.01 -0.04 1.99 1.83 1amlA13 GLU 11 HG2 -0.08 0.03 0.23 -0.04 2.34 2.47 1amlA13 GLU 11 HG3 -0.16 0.03 -0.39 -0.04 2.34 1.78 1amlA13 VAL 12 H -0.62 0.04 0.25 -0.55 8.24 7.36 1amlA13 VAL 12 HA -0.02 0.27 0.74 -0.75 4.13 4.37 1amlA13 VAL 12 HB 0.11 -0.06 0.15 -0.04 2.12 2.28 1amlA13 VAL 12 HG13 0.15 0.03 0.02 -0.04 0.97 1.13 1amlA13 VAL 12 HG23 -0.08 0.04 0.01 -0.04 0.95 0.87 1amlA13 HIS 13 H 0.40 -0.26 0.02 -0.55 8.41 8.02 1amlA13 HIS 13 HA 0.09 0.34 0.93 -0.75 4.63 5.24 1amlA13 HIS 13 HB2 0.26 -0.03 0.00 -0.04 3.26 3.46 1amlA13 HIS 13 HB3 0.15 0.02 0.05 -0.04 3.20 3.38 1amlA13 HIS 13 HD2 0.01 0.04 -0.04 -0.04 6.97 6.94 1amlA13 HIS 13 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 1amlA13 HIS 14 H 0.49 0.02 0.14 -0.55 8.41 8.52 1amlA13 HIS 14 HA 0.12 0.17 0.33 -0.75 4.63 4.50 1amlA13 HIS 14 HB2 0.21 0.03 0.18 -0.04 3.26 3.65 1amlA13 HIS 14 HB3 0.10 0.08 -0.09 -0.04 3.20 3.24 1amlA13 HIS 14 HD2 -0.00 0.05 -0.12 -0.04 6.97 6.86 1amlA13 HIS 14 HE1 -0.00 0.10 -0.01 -0.04 7.75 7.80 1amlA13 GLN 15 H 0.15 -0.09 -0.89 -0.55 8.47 7.09 1amlA13 GLN 15 HA 0.15 0.06 0.46 -0.75 4.36 4.27 1amlA13 GLN 15 HB2 0.00 0.06 -0.07 -0.04 2.15 2.10 1amlA13 GLN 15 HB3 0.03 0.05 -0.00 -0.04 2.02 2.05 1amlA13 GLN 15 HG2 0.05 -0.28 -0.23 -0.04 2.40 1.90 1amlA13 GLN 15 HG3 0.01 0.19 0.07 -0.04 2.39 2.62 1amlA13 GLN 15 HE21 0.21 0.01 -0.10 -0.04 6.97 7.05 1amlA13 GLN 15 HE22 0.13 0.05 -0.02 -0.04 7.69 7.81 1amlA13 LYS 16 H -0.02 0.12 -0.16 -0.55 8.42 7.81 1amlA13 LYS 16 HA 0.03 0.04 0.29 -0.75 4.32 3.92 1amlA13 LYS 16 HB2 -0.25 0.05 0.07 -0.04 1.87 1.69 1amlA13 LYS 16 HB3 -0.10 0.02 0.06 -0.04 1.79 1.72 1amlA13 LYS 16 HG2 -0.08 -0.08 0.02 -0.04 1.46 1.28 1amlA13 LYS 16 HG3 -0.14 0.06 0.08 -0.04 1.46 1.42 1amlA13 LYS 16 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.61 1amlA13 LYS 16 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 1amlA13 LYS 16 HE2 -0.07 0.00 0.01 -0.04 2.99 2.89 1amlA13 LYS 16 HE3 -0.06 0.03 0.04 -0.04 2.99 2.96 1amlA13 LEU 17 H -0.02 0.23 -0.82 -0.55 8.37 7.22 1amlA13 LEU 17 HA 0.02 0.10 0.45 -0.75 4.35 4.16 1amlA13 LEU 17 HB2 -0.16 -0.00 0.10 -0.04 1.64 1.54 1amlA13 LEU 17 HB3 -0.05 0.03 0.03 -0.04 1.64 1.61 1amlA13 LEU 17 HG -0.07 -0.05 -0.05 -0.04 1.64 1.43 1amlA13 LEU 17 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1amlA13 LEU 17 HD23 -0.09 0.03 -0.17 -0.04 0.89 0.62 1amlA13 VAL 18 H 0.02 0.41 0.04 -0.55 8.24 8.15 1amlA13 VAL 18 HA 0.08 -0.01 0.36 -0.75 4.13 3.81 1amlA13 VAL 18 HB 0.18 0.12 0.30 -0.04 2.12 2.68 1amlA13 VAL 18 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.01 1amlA13 VAL 18 HG23 0.17 0.00 0.08 -0.04 0.95 1.16 1amlA13 PHE 19 H 0.28 0.32 -0.00 -0.55 8.34 8.39 1amlA13 PHE 19 HA 0.04 -0.03 0.27 -0.75 4.62 4.15 1amlA13 PHE 19 HB2 0.04 0.07 0.01 -0.04 3.15 3.24 1amlA13 PHE 19 HB3 0.07 0.09 -0.09 -0.04 3.06 3.09 1amlA13 PHE 19 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 1amlA13 PHE 19 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 1amlA13 PHE 19 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1amlA13 PHE 20 H 0.30 0.23 -0.96 -0.55 8.34 7.36 1amlA13 PHE 20 HA 0.00 -0.01 0.42 -0.75 4.62 4.28 1amlA13 PHE 20 HB2 0.03 0.13 0.19 -0.04 3.15 3.46 1amlA13 PHE 20 HB3 0.01 0.12 0.29 -0.04 3.06 3.44 1amlA13 PHE 20 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1amlA13 PHE 20 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1amlA13 PHE 20 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1amlA13 ALA 21 H 0.17 0.60 0.26 -0.55 8.40 8.89 1amlA13 ALA 21 HA -0.09 -0.14 0.37 -0.75 4.34 3.72 1amlA13 ALA 21 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1amlA13 GLU 22 H -0.04 0.52 -0.44 -0.55 8.60 8.09 1amlA13 GLU 22 HA -0.08 -0.03 0.34 -0.75 4.29 3.77 1amlA13 GLU 22 HB2 -0.24 0.19 0.01 -0.04 2.09 2.01 1amlA13 GLU 22 HB3 -0.15 -0.02 -0.03 -0.04 1.99 1.74 1amlA13 GLU 22 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1amlA13 GLU 22 HG3 0.02 -0.01 -0.29 -0.04 2.34 2.01 1amlA13 ASP 23 H -0.25 0.57 -0.14 -0.55 8.40 8.03 1amlA13 ASP 23 HA -0.19 0.07 0.64 -0.75 4.63 4.39 1amlA13 ASP 23 HB2 -0.29 0.17 0.19 -0.04 2.71 2.74 1amlA13 ASP 23 HB3 -0.20 -0.06 0.17 -0.04 2.70 2.57 1amlA13 VAL 24 H -0.25 0.32 -0.82 -0.55 8.24 6.94 1amlA13 VAL 24 HA -0.32 0.13 0.83 -0.75 4.13 4.01 1amlA13 VAL 24 HB -0.30 0.16 0.24 -0.04 2.12 2.17 1amlA13 VAL 24 HG13 -0.15 -0.04 -0.02 -0.04 0.97 0.71 1amlA13 VAL 24 HG23 -1.19 -0.02 -0.24 -0.04 0.95 -0.54 1amlA13 GLY 25 H -0.13 0.26 0.11 -0.55 8.43 8.13 1amlA13 GLY 25 HA2 -0.06 0.03 0.37 -0.51 4.01 3.84 1amlA13 GLY 25 HA3 -0.07 0.25 0.86 -0.51 4.01 4.53 1amlA13 SER 26 H -0.07 0.15 -0.35 -0.55 8.46 7.65 1amlA13 SER 26 HA -0.02 -0.08 0.26 -0.75 4.49 3.90 1amlA13 SER 26 HB2 -0.02 0.01 -0.44 -0.04 3.95 3.45 1amlA13 SER 26 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 1amlA13 ASN 27 H -0.02 0.06 0.05 -0.55 8.53 8.07 1amlA13 ASN 27 HA 0.00 0.17 0.54 -0.75 4.76 4.71 1amlA13 ASN 27 HB2 -0.01 0.03 0.09 -0.04 2.88 2.95 1amlA13 ASN 27 HB3 0.07 -0.07 0.16 -0.04 2.79 2.91 1amlA13 ASN 27 HD21 0.13 0.02 -0.04 -0.04 7.03 7.09 1amlA13 ASN 27 HD22 0.08 -0.00 -0.07 -0.04 7.74 7.71 1amlA13 LYS 28 H 0.05 0.14 0.02 -0.55 8.42 8.07 1amlA13 LYS 28 HA 0.02 0.02 0.31 -0.75 4.32 3.91 1amlA13 LYS 28 HB2 0.03 0.03 -0.55 -0.04 1.87 1.34 1amlA13 LYS 28 HB3 0.03 -0.02 -0.12 -0.04 1.79 1.64 1amlA13 LYS 28 HG2 0.02 -0.17 0.16 -0.04 1.46 1.43 1amlA13 LYS 28 HG3 0.02 0.30 0.25 -0.04 1.46 1.98 1amlA13 LYS 28 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1amlA13 LYS 28 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1amlA13 LYS 28 HE2 0.01 -0.07 0.04 -0.04 2.99 2.94 1amlA13 LYS 28 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 1amlA13 GLY 29 H 0.02 0.21 0.11 -0.55 8.43 8.23 1amlA13 GLY 29 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1amlA13 GLY 29 HA3 0.03 0.20 0.38 -0.51 4.01 4.11 1amlA13 ALA 30 H 0.03 0.07 -0.22 -0.55 8.40 7.73 1amlA13 ALA 30 HA 0.06 0.24 0.44 -0.75 4.34 4.33 1amlA13 ALA 30 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1amlA13 ILE 31 H 0.03 0.08 0.05 -0.55 8.25 7.85 1amlA13 ILE 31 HA 0.03 0.21 0.59 -0.75 4.18 4.25 1amlA13 ILE 31 HB 0.02 -0.05 0.11 -0.04 1.89 1.94 1amlA13 ILE 31 HG12 0.03 0.06 0.00 -0.04 1.49 1.54 1amlA13 ILE 31 HG13 0.03 0.04 0.02 -0.04 1.21 1.26 1amlA13 ILE 31 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 1amlA13 ILE 31 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 1amlA13 ILE 32 H 0.02 -0.07 -0.17 -0.55 8.25 7.48 1amlA13 ILE 32 HA 0.02 0.20 0.58 -0.75 4.18 4.22 1amlA13 ILE 32 HB 0.02 -0.16 0.12 -0.04 1.89 1.82 1amlA13 ILE 32 HG12 0.01 0.08 0.01 -0.04 1.49 1.55 1amlA13 ILE 32 HG13 0.01 0.08 -0.02 -0.04 1.21 1.24 1amlA13 ILE 32 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 1amlA13 ILE 32 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.82 1amlA13 GLY 33 H 0.02 -0.16 -0.28 -0.55 8.43 7.46 1amlA13 GLY 33 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1amlA13 GLY 33 HA3 0.02 0.21 0.36 -0.51 4.01 4.09 1amlA13 LEU 34 H 0.02 -0.11 -1.25 -0.55 8.37 6.48 1amlA13 LEU 34 HA 0.01 0.14 0.57 -0.75 4.35 4.32 1amlA13 LEU 34 HB2 0.02 0.19 0.08 -0.04 1.64 1.89 1amlA13 LEU 34 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 1amlA13 LEU 34 HG 0.02 0.01 -0.36 -0.04 1.64 1.27 1amlA13 LEU 34 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1amlA13 LEU 34 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1amlA13 MET 35 H 0.02 0.31 -0.08 -0.55 8.47 8.18 1amlA13 MET 35 HA 0.02 0.05 0.43 -0.75 4.52 4.27 1amlA13 MET 35 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 1amlA13 MET 35 HB3 0.02 0.05 0.18 -0.04 2.03 2.24 1amlA13 MET 35 HG2 0.01 0.13 0.26 -0.04 2.63 2.99 1amlA13 MET 35 HG3 0.01 0.03 -0.18 -0.04 2.56 2.38 1amlA13 MET 35 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1amlA13 VAL 36 H 0.01 0.46 -0.23 -0.55 8.24 7.93 1amlA13 VAL 36 HA 0.00 0.12 0.55 -0.75 4.13 4.05 1amlA13 VAL 36 HB 0.01 0.10 0.02 -0.04 2.12 2.21 1amlA13 VAL 36 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 1amlA13 VAL 36 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 1amlA13 GLY 37 H 0.01 0.32 -1.19 -0.55 8.43 7.02 1amlA13 GLY 37 HA2 -0.00 0.13 0.79 -0.51 4.01 4.43 1amlA13 GLY 37 HA3 0.01 0.12 0.31 -0.51 4.01 3.93 1amlA13 GLY 38 H -0.00 0.27 -0.32 -0.55 8.43 7.83 1amlA13 GLY 38 HA2 -0.02 0.05 0.90 -0.51 4.01 4.43 1amlA13 GLY 38 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1amlA13 VAL 39 H -0.05 0.10 0.01 -0.55 8.24 7.74 1amlA13 VAL 39 HA -0.03 0.22 0.72 -0.75 4.13 4.29 1amlA13 VAL 39 HB -0.03 0.03 0.03 -0.04 2.12 2.11 1amlA13 VAL 39 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.77 1amlA13 VAL 39 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.79 1amlA13 VAL 40 H -0.09 -0.04 -0.01 -0.55 8.24 7.54 1amlA13 VAL 40 HA -0.08 0.25 0.54 -0.75 4.13 4.09 1amlA13 VAL 40 HB -0.10 0.04 0.00 -0.04 2.12 2.02 1amlA13 VAL 40 HG13 -0.19 -0.00 0.06 -0.04 0.97 0.79 1amlA13 VAL 40 HG23 -0.15 0.01 0.04 -0.04 0.95 0.81