============================================================================= 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 22.330 -8.576 1.165 -99.200 -91.000 HIS 6 0.900 14.848 -1.758 0.248 -99.200 -91.000 TYR 10 0.840 27.595 3.300 8.331 -99.200 -91.000 HIS 13 0.900 33.582 6.573 8.399 -99.200 -91.000 HIS 14 0.900 28.296 2.196 2.276 -99.200 -91.000 PHE 19 1.000 29.032 12.722 -2.877 -99.200 -91.000 PHE 20 1.000 37.208 8.059 -3.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA9 ASP 1 HA 0.08 -0.12 0.23 -0.75 4.63 4.06 1amlA9 ASP 1 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 1amlA9 ASP 1 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 1amlA9 ALA 2 H 0.16 0.02 0.08 -0.55 8.40 8.11 1amlA9 ALA 2 HA 0.11 0.12 0.44 -0.75 4.34 4.26 1amlA9 ALA 2 HB3 0.20 -0.01 0.05 -0.04 1.41 1.61 1amlA9 GLU 3 H 0.16 0.17 0.07 -0.55 8.60 8.45 1amlA9 GLU 3 HA -0.14 0.15 0.90 -0.75 4.29 4.45 1amlA9 GLU 3 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 1amlA9 GLU 3 HB3 -0.09 0.02 0.00 -0.04 1.99 1.88 1amlA9 GLU 3 HG2 -0.04 0.10 -0.19 -0.04 2.34 2.17 1amlA9 GLU 3 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 1amlA9 PHE 4 H -0.81 0.05 0.02 -0.55 8.34 7.05 1amlA9 PHE 4 HA 0.02 0.25 0.87 -0.75 4.62 5.01 1amlA9 PHE 4 HB2 0.03 -0.00 -0.04 -0.04 3.15 3.09 1amlA9 PHE 4 HB3 0.02 0.05 -0.08 -0.04 3.06 3.01 1amlA9 PHE 4 HD2 0.01 -0.05 -0.28 -0.04 7.28 6.92 1amlA9 PHE 4 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 1amlA9 PHE 4 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33 1amlA9 ARG 5 H -1.17 -0.01 0.10 -0.55 8.46 6.83 1amlA9 ARG 5 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1amlA9 ARG 5 HB2 -0.50 -0.01 0.20 -0.04 1.90 1.55 1amlA9 ARG 5 HB3 -0.13 0.04 0.16 -0.04 1.80 1.83 1amlA9 ARG 5 HG2 -0.04 0.00 0.03 -0.04 1.67 1.62 1amlA9 ARG 5 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1amlA9 ARG 5 HD2 0.09 0.04 0.02 -0.04 3.22 3.33 1amlA9 ARG 5 HD3 -0.46 -0.07 0.06 -0.04 3.22 2.71 1amlA9 HIS 6 H 0.12 0.19 0.40 -0.55 8.41 8.58 1amlA9 HIS 6 HA -0.01 0.19 0.85 -0.75 4.63 4.91 1amlA9 HIS 6 HB2 0.02 0.14 -0.05 -0.04 3.26 3.33 1amlA9 HIS 6 HB3 0.02 -0.05 0.13 -0.04 3.20 3.26 1amlA9 HIS 6 HD2 0.00 0.04 0.08 -0.04 6.97 7.04 1amlA9 HIS 6 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1amlA9 ASP 7 H 0.10 -0.04 -0.08 -0.55 8.40 7.83 1amlA9 ASP 7 HA 0.05 0.21 0.65 -0.75 4.63 4.78 1amlA9 ASP 7 HB2 0.07 -0.05 0.08 -0.04 2.71 2.77 1amlA9 ASP 7 HB3 0.06 -0.09 0.06 -0.04 2.70 2.69 1amlA9 SER 8 H 0.05 0.18 -0.00 -0.55 8.46 8.14 1amlA9 SER 8 HA 0.07 0.04 0.57 -0.75 4.49 4.43 1amlA9 SER 8 HB2 0.04 -0.02 0.03 -0.04 3.95 3.97 1amlA9 SER 8 HB3 0.04 0.15 -0.26 -0.04 3.93 3.81 1amlA9 GLY 9 H 0.11 0.10 -0.08 -0.55 8.43 8.02 1amlA9 GLY 9 HA2 0.06 0.15 0.48 -0.51 4.01 4.19 1amlA9 GLY 9 HA3 0.04 0.05 0.39 -0.51 4.01 3.98 1amlA9 TYR 10 H 0.16 0.22 0.01 -0.55 8.29 8.13 1amlA9 TYR 10 HA 0.04 0.16 0.48 -0.75 4.56 4.49 1amlA9 TYR 10 HB2 0.06 0.19 -0.32 -0.04 3.06 2.95 1amlA9 TYR 10 HB3 0.09 -0.05 0.13 -0.04 2.98 3.11 1amlA9 TYR 10 HD2 0.06 0.06 0.06 -0.04 7.15 7.28 1amlA9 TYR 10 HE2 0.05 0.13 0.02 -0.04 6.85 7.00 1amlA9 GLU 11 H -0.17 0.10 0.18 -0.55 8.60 8.17 1amlA9 GLU 11 HA -0.10 -0.03 0.34 -0.75 4.29 3.75 1amlA9 GLU 11 HB2 0.05 0.31 0.36 -0.04 2.09 2.76 1amlA9 GLU 11 HB3 -0.01 0.02 0.18 -0.04 1.99 2.15 1amlA9 GLU 11 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 1amlA9 GLU 11 HG3 0.09 -0.26 -0.82 -0.04 2.34 1.32 1amlA9 VAL 12 H 0.20 -0.04 -0.30 -0.55 8.24 7.55 1amlA9 VAL 12 HA 0.01 0.28 0.75 -0.75 4.13 4.42 1amlA9 VAL 12 HB 0.32 -0.07 -0.00 -0.04 2.12 2.32 1amlA9 VAL 12 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1amlA9 VAL 12 HG23 0.07 0.05 -0.11 -0.04 0.95 0.92 1amlA9 HIS 13 H -0.29 -0.25 0.02 -0.55 8.41 7.35 1amlA9 HIS 13 HA -0.01 0.29 0.74 -0.75 4.63 4.89 1amlA9 HIS 13 HB2 0.31 -0.02 -0.16 -0.04 3.26 3.36 1amlA9 HIS 13 HB3 0.12 0.02 -0.03 -0.04 3.20 3.26 1amlA9 HIS 13 HD2 0.11 0.01 -0.03 -0.04 6.97 7.00 1amlA9 HIS 13 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1amlA9 HIS 14 H -0.93 0.02 0.18 -0.55 8.41 7.14 1amlA9 HIS 14 HA -0.15 0.14 0.41 -0.75 4.63 4.28 1amlA9 HIS 14 HB2 -0.69 0.05 0.18 -0.04 3.26 2.76 1amlA9 HIS 14 HB3 -0.40 -0.04 0.06 -0.04 3.20 2.78 1amlA9 HIS 14 HD2 -0.02 0.01 0.00 -0.04 6.97 6.91 1amlA9 HIS 14 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.74 1amlA9 GLN 15 H -0.14 -0.06 -0.59 -0.55 8.47 7.14 1amlA9 GLN 15 HA -0.10 0.06 0.35 -0.75 4.36 3.92 1amlA9 GLN 15 HB2 -0.08 0.07 -0.14 -0.04 2.15 1.95 1amlA9 GLN 15 HB3 -0.09 0.07 -0.01 -0.04 2.02 1.95 1amlA9 GLN 15 HG2 -0.11 -0.35 -0.12 -0.04 2.40 1.77 1amlA9 GLN 15 HG3 -0.07 0.24 0.07 -0.04 2.39 2.60 1amlA9 GLN 15 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.91 1amlA9 GLN 15 HE22 -0.04 0.09 0.03 -0.04 7.69 7.72 1amlA9 LYS 16 H 0.03 0.34 -0.36 -0.55 8.42 7.87 1amlA9 LYS 16 HA 0.09 0.09 0.39 -0.75 4.32 4.14 1amlA9 LYS 16 HB2 0.13 0.04 0.04 -0.04 1.87 2.05 1amlA9 LYS 16 HB3 0.12 0.02 0.00 -0.04 1.79 1.89 1amlA9 LYS 16 HG2 0.04 -0.10 -0.02 -0.04 1.46 1.34 1amlA9 LYS 16 HG3 0.09 0.04 0.02 -0.04 1.46 1.56 1amlA9 LYS 16 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1amlA9 LYS 16 HD3 -0.07 -0.04 -0.15 -0.04 1.68 1.38 1amlA9 LYS 16 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 1amlA9 LYS 16 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1amlA9 LEU 17 H 0.11 0.17 -0.21 -0.55 8.37 7.89 1amlA9 LEU 17 HA 0.10 0.07 0.38 -0.75 4.35 4.14 1amlA9 LEU 17 HB2 0.25 0.02 0.10 -0.04 1.64 1.96 1amlA9 LEU 17 HB3 0.10 -0.01 0.04 -0.04 1.64 1.73 1amlA9 LEU 17 HG 0.20 -0.05 0.16 -0.04 1.64 1.90 1amlA9 LEU 17 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1amlA9 LEU 17 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1amlA9 VAL 18 H -0.03 0.48 -0.07 -0.55 8.24 8.08 1amlA9 VAL 18 HA -0.01 0.02 0.33 -0.75 4.13 3.71 1amlA9 VAL 18 HB -0.08 0.07 0.18 -0.04 2.12 2.25 1amlA9 VAL 18 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 1amlA9 VAL 18 HG23 -0.43 0.01 0.03 -0.04 0.95 0.52 1amlA9 PHE 19 H 0.19 0.33 -0.05 -0.55 8.34 8.26 1amlA9 PHE 19 HA -0.03 -0.03 0.30 -0.75 4.62 4.12 1amlA9 PHE 19 HB2 -0.00 0.31 0.19 -0.04 3.15 3.61 1amlA9 PHE 19 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1amlA9 PHE 19 HD2 -0.04 -0.01 -0.00 -0.04 7.28 7.19 1amlA9 PHE 19 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 1amlA9 PHE 19 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 1amlA9 PHE 20 H 0.30 0.31 -0.86 -0.55 8.34 7.54 1amlA9 PHE 20 HA 0.04 -0.02 0.43 -0.75 4.62 4.31 1amlA9 PHE 20 HB2 0.06 0.20 0.21 -0.04 3.15 3.57 1amlA9 PHE 20 HB3 0.03 -0.04 0.18 -0.04 3.06 3.19 1amlA9 PHE 20 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 1amlA9 PHE 20 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.31 1amlA9 PHE 20 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 1amlA9 ALA 21 H 0.20 0.61 0.26 -0.55 8.40 8.93 1amlA9 ALA 21 HA 0.11 -0.12 0.34 -0.75 4.34 3.91 1amlA9 ALA 21 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1amlA9 GLU 22 H -0.03 0.50 -0.48 -0.55 8.60 8.05 1amlA9 GLU 22 HA -0.09 -0.02 0.36 -0.75 4.29 3.79 1amlA9 GLU 22 HB2 -0.32 0.22 0.06 -0.04 2.09 2.00 1amlA9 GLU 22 HB3 -0.23 -0.04 -0.01 -0.04 1.99 1.67 1amlA9 GLU 22 HG2 -0.09 -0.02 -0.07 -0.04 2.34 2.12 1amlA9 GLU 22 HG3 -0.07 0.01 -0.34 -0.04 2.34 1.90 1amlA9 ASP 23 H -0.18 0.52 -0.11 -0.55 8.40 8.08 1amlA9 ASP 23 HA -0.15 0.08 0.69 -0.75 4.63 4.49 1amlA9 ASP 23 HB2 -0.28 0.14 0.19 -0.04 2.71 2.71 1amlA9 ASP 23 HB3 -0.27 -0.09 0.16 -0.04 2.70 2.46 1amlA9 VAL 24 H -0.06 0.36 -0.73 -0.55 8.24 7.26 1amlA9 VAL 24 HA -0.01 0.05 0.72 -0.75 4.13 4.13 1amlA9 VAL 24 HB 0.05 0.31 0.18 -0.04 2.12 2.62 1amlA9 VAL 24 HG13 0.06 -0.06 -0.06 -0.04 0.97 0.87 1amlA9 VAL 24 HG23 0.24 -0.03 -0.28 -0.04 0.95 0.84 1amlA9 GLY 25 H 0.02 0.03 0.14 -0.55 8.43 8.08 1amlA9 GLY 25 HA2 -0.01 0.22 0.68 -0.51 4.01 4.39 1amlA9 GLY 25 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 1amlA9 SER 26 H 0.02 -0.01 -0.03 -0.55 8.46 7.89 1amlA9 SER 26 HA 0.01 0.06 0.36 -0.75 4.49 4.17 1amlA9 SER 26 HB2 0.01 -0.05 -0.34 -0.04 3.95 3.53 1amlA9 SER 26 HB3 0.01 -0.04 0.20 -0.04 3.93 4.05 1amlA9 ASN 27 H 0.03 0.22 0.11 -0.55 8.53 8.34 1amlA9 ASN 27 HA 0.02 0.22 0.89 -0.75 4.76 5.14 1amlA9 ASN 27 HB2 0.07 0.04 0.11 -0.04 2.88 3.06 1amlA9 ASN 27 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 1amlA9 ASN 27 HD21 0.04 -0.01 0.04 -0.04 7.03 7.06 1amlA9 ASN 27 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 1amlA9 LYS 28 H 0.02 0.01 -0.11 -0.55 8.42 7.78 1amlA9 LYS 28 HA 0.02 0.09 0.30 -0.75 4.32 3.97 1amlA9 LYS 28 HB2 0.01 0.14 -0.29 -0.04 1.87 1.69 1amlA9 LYS 28 HB3 0.01 -0.14 0.14 -0.04 1.79 1.76 1amlA9 LYS 28 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1amlA9 LYS 28 HG3 0.01 0.04 -0.20 -0.04 1.46 1.27 1amlA9 LYS 28 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 1amlA9 LYS 28 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1amlA9 LYS 28 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1amlA9 LYS 28 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1amlA9 GLY 29 H 0.02 0.19 0.06 -0.55 8.43 8.15 1amlA9 GLY 29 HA2 0.02 0.19 0.85 -0.51 4.01 4.56 1amlA9 GLY 29 HA3 0.03 0.06 0.35 -0.51 4.01 3.95 1amlA9 ALA 30 H 0.01 0.22 -0.05 -0.55 8.40 8.02 1amlA9 ALA 30 HA 0.01 0.28 0.89 -0.75 4.34 4.76 1amlA9 ALA 30 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 1amlA9 ILE 31 H -0.00 0.16 0.12 -0.55 8.25 7.98 1amlA9 ILE 31 HA -0.01 0.12 0.37 -0.75 4.18 3.90 1amlA9 ILE 31 HB -0.01 0.02 0.16 -0.04 1.89 2.02 1amlA9 ILE 31 HG12 -0.01 0.06 0.06 -0.04 1.49 1.56 1amlA9 ILE 31 HG13 -0.01 0.03 0.07 -0.04 1.21 1.27 1amlA9 ILE 31 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.75 1amlA9 ILE 31 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 1amlA9 ILE 32 H -0.01 0.04 -0.40 -0.55 8.25 7.32 1amlA9 ILE 32 HA -0.04 0.14 0.55 -0.75 4.18 4.08 1amlA9 ILE 32 HB -0.04 0.03 0.02 -0.04 1.89 1.86 1amlA9 ILE 32 HG12 -0.01 0.10 -0.48 -0.04 1.49 1.06 1amlA9 ILE 32 HG13 0.02 0.00 -0.09 -0.04 1.21 1.10 1amlA9 ILE 32 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.84 1amlA9 ILE 32 HD13 0.02 0.08 -0.15 -0.04 0.88 0.79 1amlA9 GLY 33 H -0.01 0.02 -0.45 -0.55 8.43 7.45 1amlA9 GLY 33 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1amlA9 GLY 33 HA3 -0.00 0.11 0.30 -0.51 4.01 3.90 1amlA9 LEU 34 H -0.01 0.13 -1.01 -0.55 8.37 6.93 1amlA9 LEU 34 HA -0.01 0.14 0.56 -0.75 4.35 4.29 1amlA9 LEU 34 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.58 1amlA9 LEU 34 HB3 -0.01 0.10 0.13 -0.04 1.64 1.81 1amlA9 LEU 34 HG -0.01 -0.03 -0.26 -0.04 1.64 1.29 1amlA9 LEU 34 HD13 -0.00 -0.03 0.12 -0.04 0.93 0.98 1amlA9 LEU 34 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1amlA9 MET 35 H -0.02 0.30 0.00 -0.55 8.47 8.21 1amlA9 MET 35 HA -0.02 0.04 0.43 -0.75 4.52 4.22 1amlA9 MET 35 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1amlA9 MET 35 HB3 -0.03 0.05 0.17 -0.04 2.03 2.18 1amlA9 MET 35 HG2 -0.04 0.21 0.11 -0.04 2.63 2.87 1amlA9 MET 35 HG3 -0.04 -0.02 -0.42 -0.04 2.56 2.05 1amlA9 MET 35 HE3 -0.05 0.01 0.03 -0.04 2.10 2.05 1amlA9 VAL 36 H -0.02 0.17 -0.93 -0.55 8.24 6.90 1amlA9 VAL 36 HA -0.03 0.06 0.47 -0.75 4.13 3.87 1amlA9 VAL 36 HB -0.03 0.12 -0.05 -0.04 2.12 2.12 1amlA9 VAL 36 HG13 -0.03 -0.02 0.10 -0.04 0.97 0.98 1amlA9 VAL 36 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 1amlA9 GLY 37 H -0.02 0.15 -0.92 -0.55 8.43 7.10 1amlA9 GLY 37 HA2 -0.01 -0.09 0.27 -0.51 4.01 3.67 1amlA9 GLY 37 HA3 -0.01 0.18 0.91 -0.51 4.01 4.58 1amlA9 GLY 38 H -0.01 0.09 0.02 -0.55 8.43 7.98 1amlA9 GLY 38 HA2 -0.00 0.12 0.64 -0.51 4.01 4.26 1amlA9 GLY 38 HA3 -0.00 0.06 0.40 -0.51 4.01 3.96 1amlA9 VAL 39 H -0.00 0.02 0.03 -0.55 8.24 7.74 1amlA9 VAL 39 HA -0.00 0.21 0.85 -0.75 4.13 4.44 1amlA9 VAL 39 HB -0.00 0.01 -0.01 -0.04 2.12 2.07 1amlA9 VAL 39 HG13 -0.01 0.06 -0.11 -0.04 0.97 0.87 1amlA9 VAL 39 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 1amlA9 VAL 40 H -0.00 -0.06 0.06 -0.55 8.24 7.69 1amlA9 VAL 40 HA -0.00 0.30 0.75 -0.75 4.13 4.42 1amlA9 VAL 40 HB -0.00 0.05 0.06 -0.04 2.12 2.18 1amlA9 VAL 40 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.79 1amlA9 VAL 40 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95