============================================================================= 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 16.552 -6.555 -3.214 -99.200 -91.000 HIS 6 0.900 19.492 0.447 -0.211 -99.200 -91.000 TYR 10 0.840 26.604 4.942 11.851 -99.200 -91.000 HIS 13 0.900 32.903 8.339 10.128 -99.200 -91.000 HIS 14 0.900 25.395 4.299 5.804 -99.200 -91.000 PHE 19 1.000 24.654 12.806 -1.547 -99.200 -91.000 PHE 20 1.000 33.443 8.485 -3.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA11 ASP 1 HA 0.04 -0.11 0.21 -0.75 4.63 4.02 1amlA11 ASP 1 HB2 0.03 -0.03 0.02 -0.04 2.71 2.70 1amlA11 ASP 1 HB3 0.04 0.09 -0.03 -0.04 2.70 2.75 1amlA11 ALA 2 H 0.10 0.03 0.08 -0.55 8.40 8.06 1amlA11 ALA 2 HA 0.09 0.12 0.55 -0.75 4.34 4.35 1amlA11 ALA 2 HB3 0.24 -0.01 0.02 -0.04 1.41 1.62 1amlA11 GLU 3 H 0.17 0.14 0.06 -0.55 8.60 8.43 1amlA11 GLU 3 HA 0.13 0.20 0.91 -0.75 4.29 4.76 1amlA11 GLU 3 HB2 0.09 -0.03 0.18 -0.04 2.09 2.28 1amlA11 GLU 3 HB3 0.07 -0.00 0.05 -0.04 1.99 2.06 1amlA11 GLU 3 HG2 0.07 0.14 -0.66 -0.04 2.34 1.85 1amlA11 GLU 3 HG3 0.05 0.01 -0.08 -0.04 2.34 2.28 1amlA11 PHE 4 H 0.09 0.31 0.03 -0.55 8.34 8.22 1amlA11 PHE 4 HA 0.14 0.09 0.34 -0.75 4.62 4.44 1amlA11 PHE 4 HB2 0.10 -0.10 0.16 -0.04 3.15 3.28 1amlA11 PHE 4 HB3 0.06 0.16 -0.27 -0.04 3.06 2.97 1amlA11 PHE 4 HD2 0.03 -0.12 -0.19 -0.04 7.28 6.96 1amlA11 PHE 4 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1amlA11 PHE 4 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1amlA11 ARG 5 H 0.30 0.10 0.06 -0.55 8.46 8.37 1amlA11 ARG 5 HA -0.19 -0.01 0.41 -0.75 4.34 3.80 1amlA11 ARG 5 HB2 -1.45 -0.08 -0.43 -0.04 1.90 -0.10 1amlA11 ARG 5 HB3 -0.39 0.07 0.25 -0.04 1.80 1.69 1amlA11 ARG 5 HG2 -0.29 -0.00 -0.02 -0.04 1.67 1.31 1amlA11 ARG 5 HG3 -0.18 0.01 -0.03 -0.04 1.67 1.43 1amlA11 ARG 5 HD2 -0.04 0.02 0.06 -0.04 3.22 3.22 1amlA11 ARG 5 HD3 -0.07 -0.06 0.02 -0.04 3.22 3.07 1amlA11 HIS 6 H -0.45 0.24 0.15 -0.55 8.41 7.80 1amlA11 HIS 6 HA -0.01 0.14 0.52 -0.75 4.63 4.52 1amlA11 HIS 6 HB2 0.06 -0.15 -0.04 -0.04 3.26 3.10 1amlA11 HIS 6 HB3 0.02 0.18 -0.17 -0.04 3.20 3.17 1amlA11 HIS 6 HD2 0.05 -0.07 -0.51 -0.04 6.97 6.40 1amlA11 HIS 6 HE1 0.07 0.04 -0.09 -0.04 7.75 7.72 1amlA11 ASP 7 H 0.18 0.09 0.07 -0.55 8.40 8.19 1amlA11 ASP 7 HA 0.01 0.21 0.62 -0.75 4.63 4.71 1amlA11 ASP 7 HB2 0.22 -0.14 0.19 -0.04 2.71 2.95 1amlA11 ASP 7 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 1amlA11 SER 8 H 0.36 0.04 0.07 -0.55 8.46 8.39 1amlA11 SER 8 HA 0.37 -0.08 0.31 -0.75 4.49 4.33 1amlA11 SER 8 HB2 0.33 -0.05 -0.10 -0.04 3.95 4.09 1amlA11 SER 8 HB3 0.30 0.24 -0.20 -0.04 3.93 4.22 1amlA11 GLY 9 H -0.61 -0.09 -0.12 -0.55 8.43 7.06 1amlA11 GLY 9 HA2 -0.06 0.07 0.30 -0.51 4.01 3.80 1amlA11 GLY 9 HA3 -0.05 0.16 0.32 -0.51 4.01 3.92 1amlA11 TYR 10 H -0.40 -0.05 -0.01 -0.55 8.29 7.28 1amlA11 TYR 10 HA -0.09 0.30 0.88 -0.75 4.56 4.89 1amlA11 TYR 10 HB2 -0.13 0.05 0.02 -0.04 3.06 2.96 1amlA11 TYR 10 HB3 -0.07 -0.11 0.17 -0.04 2.98 2.93 1amlA11 TYR 10 HD2 0.10 0.12 -0.05 -0.04 7.15 7.28 1amlA11 TYR 10 HE2 0.05 0.04 -0.03 -0.04 6.85 6.87 1amlA11 GLU 11 H -0.26 0.14 0.04 -0.55 8.60 7.97 1amlA11 GLU 11 HA -0.21 0.25 0.53 -0.75 4.29 4.11 1amlA11 GLU 11 HB2 -0.83 -0.06 -0.03 -0.04 2.09 1.13 1amlA11 GLU 11 HB3 -0.29 -0.06 0.19 -0.04 1.99 1.79 1amlA11 GLU 11 HG2 -0.25 0.28 -0.00 -0.04 2.34 2.33 1amlA11 GLU 11 HG3 -0.91 -0.18 -0.82 -0.04 2.34 0.39 1amlA11 VAL 12 H -0.16 0.29 0.14 -0.55 8.24 7.96 1amlA11 VAL 12 HA -0.09 0.06 0.39 -0.75 4.13 3.74 1amlA11 VAL 12 HB -0.09 0.03 0.05 -0.04 2.12 2.07 1amlA11 VAL 12 HG13 -0.11 0.02 0.06 -0.04 0.97 0.89 1amlA11 VAL 12 HG23 -0.08 0.03 0.11 -0.04 0.95 0.97 1amlA11 HIS 13 H -0.05 0.04 -0.62 -0.55 8.41 7.24 1amlA11 HIS 13 HA 0.04 0.16 0.60 -0.75 4.63 4.67 1amlA11 HIS 13 HB2 0.08 -0.04 0.07 -0.04 3.26 3.34 1amlA11 HIS 13 HB3 0.23 0.04 0.24 -0.04 3.20 3.66 1amlA11 HIS 13 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.90 1amlA11 HIS 13 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 1amlA11 HIS 14 H 0.09 0.25 -0.60 -0.55 8.41 7.60 1amlA11 HIS 14 HA 0.15 0.13 0.69 -0.75 4.63 4.84 1amlA11 HIS 14 HB2 0.38 0.07 -0.15 -0.04 3.26 3.53 1amlA11 HIS 14 HB3 0.10 0.04 0.09 -0.04 3.20 3.39 1amlA11 HIS 14 HD2 0.10 0.09 -0.23 -0.04 6.97 6.88 1amlA11 HIS 14 HE1 0.09 0.07 0.09 -0.04 7.75 7.95 1amlA11 GLN 15 H 0.10 0.41 0.10 -0.55 8.47 8.53 1amlA11 GLN 15 HA 0.12 0.06 0.40 -0.75 4.36 4.18 1amlA11 GLN 15 HB2 -0.09 0.07 -0.03 -0.04 2.15 2.06 1amlA11 GLN 15 HB3 -0.10 0.07 0.08 -0.04 2.02 2.03 1amlA11 GLN 15 HG2 -0.02 -0.00 -0.27 -0.04 2.40 2.07 1amlA11 GLN 15 HG3 -0.05 0.08 -0.11 -0.04 2.39 2.27 1amlA11 GLN 15 HE21 0.10 -0.01 -0.20 -0.04 6.97 6.82 1amlA11 GLN 15 HE22 0.04 0.08 -0.05 -0.04 7.69 7.72 1amlA11 LYS 16 H 0.02 -0.06 -0.61 -0.55 8.42 7.22 1amlA11 LYS 16 HA 0.06 0.22 0.71 -0.75 4.32 4.56 1amlA11 LYS 16 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 1amlA11 LYS 16 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 1amlA11 LYS 16 HG2 -0.06 -0.15 0.04 -0.04 1.46 1.25 1amlA11 LYS 16 HG3 -0.10 0.07 0.07 -0.04 1.46 1.45 1amlA11 LYS 16 HD2 -0.03 0.04 -0.04 -0.04 1.69 1.62 1amlA11 LYS 16 HD3 -0.09 -0.04 -0.13 -0.04 1.68 1.37 1amlA11 LYS 16 HE2 -0.09 -0.00 0.01 -0.04 2.99 2.86 1amlA11 LYS 16 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1amlA11 LEU 17 H 0.01 -0.01 -0.15 -0.55 8.37 7.67 1amlA11 LEU 17 HA 0.03 0.12 0.42 -0.75 4.35 4.17 1amlA11 LEU 17 HB2 -0.14 -0.03 0.13 -0.04 1.64 1.57 1amlA11 LEU 17 HB3 -0.03 0.06 0.07 -0.04 1.64 1.70 1amlA11 LEU 17 HG -0.04 -0.12 0.01 -0.04 1.64 1.44 1amlA11 LEU 17 HD13 0.00 0.05 0.03 -0.04 0.93 0.97 1amlA11 LEU 17 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1amlA11 VAL 18 H -0.03 0.39 0.01 -0.55 8.24 8.07 1amlA11 VAL 18 HA 0.05 0.05 0.33 -0.75 4.13 3.81 1amlA11 VAL 18 HB 0.16 0.05 0.14 -0.04 2.12 2.43 1amlA11 VAL 18 HG13 0.19 0.02 -0.12 -0.04 0.97 1.01 1amlA11 VAL 18 HG23 0.06 0.00 0.07 -0.04 0.95 1.04 1amlA11 PHE 19 H 0.31 0.15 -0.22 -0.55 8.34 8.03 1amlA11 PHE 19 HA 0.03 -0.00 0.27 -0.75 4.62 4.16 1amlA11 PHE 19 HB2 0.05 0.32 0.14 -0.04 3.15 3.62 1amlA11 PHE 19 HB3 0.07 0.05 -0.06 -0.04 3.06 3.08 1amlA11 PHE 19 HD2 0.03 -0.04 0.02 -0.04 7.28 7.25 1amlA11 PHE 19 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 1amlA11 PHE 19 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1amlA11 PHE 20 H 0.31 0.22 -0.95 -0.55 8.34 7.36 1amlA11 PHE 20 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 1amlA11 PHE 20 HB2 0.04 0.12 0.18 -0.04 3.15 3.45 1amlA11 PHE 20 HB3 0.01 0.04 0.25 -0.04 3.06 3.32 1amlA11 PHE 20 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 1amlA11 PHE 20 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.30 1amlA11 PHE 20 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1amlA11 ALA 21 H 0.20 0.55 0.25 -0.55 8.40 8.86 1amlA11 ALA 21 HA 0.03 -0.08 0.34 -0.75 4.34 3.87 1amlA11 ALA 21 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 1amlA11 GLU 22 H -0.02 0.46 -0.45 -0.55 8.60 8.04 1amlA11 GLU 22 HA -0.08 -0.01 0.34 -0.75 4.29 3.79 1amlA11 GLU 22 HB2 -0.20 0.17 0.01 -0.04 2.09 2.03 1amlA11 GLU 22 HB3 -0.15 -0.03 -0.02 -0.04 1.99 1.74 1amlA11 GLU 22 HG2 -0.04 -0.00 -0.09 -0.04 2.34 2.17 1amlA11 GLU 22 HG3 0.01 -0.02 -0.31 -0.04 2.34 1.97 1amlA11 ASP 23 H -0.21 0.52 -0.15 -0.55 8.40 8.02 1amlA11 ASP 23 HA -0.18 0.09 0.74 -0.75 4.63 4.52 1amlA11 ASP 23 HB2 -0.27 0.16 0.18 -0.04 2.71 2.75 1amlA11 ASP 23 HB3 -0.26 -0.10 0.17 -0.04 2.70 2.47 1amlA11 VAL 24 H -0.20 0.36 -0.63 -0.55 8.24 7.23 1amlA11 VAL 24 HA -0.35 0.00 0.64 -0.75 4.13 3.67 1amlA11 VAL 24 HB -0.12 0.35 0.17 -0.04 2.12 2.47 1amlA11 VAL 24 HG13 -0.04 -0.05 -0.11 -0.04 0.97 0.72 1amlA11 VAL 24 HG23 -0.41 -0.05 -0.35 -0.04 0.95 0.09 1amlA11 GLY 25 H -0.10 0.00 0.13 -0.55 8.43 7.91 1amlA11 GLY 25 HA2 -0.06 0.24 0.73 -0.51 4.01 4.41 1amlA11 GLY 25 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.74 1amlA11 SER 26 H -0.02 0.01 0.00 -0.55 8.46 7.90 1amlA11 SER 26 HA -0.01 0.15 0.38 -0.75 4.49 4.26 1amlA11 SER 26 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.03 1amlA11 SER 26 HB3 -0.01 0.22 0.03 -0.04 3.93 4.13 1amlA11 ASN 27 H 0.01 0.20 -0.04 -0.55 8.53 8.16 1amlA11 ASN 27 HA 0.03 0.13 0.66 -0.75 4.76 4.83 1amlA11 ASN 27 HB2 0.08 0.00 0.16 -0.04 2.88 3.09 1amlA11 ASN 27 HB3 0.08 0.06 0.18 -0.04 2.79 3.07 1amlA11 ASN 27 HD21 0.20 0.02 0.03 -0.04 7.03 7.24 1amlA11 ASN 27 HD22 0.22 0.01 0.01 -0.04 7.74 7.94 1amlA11 LYS 28 H 0.01 0.40 -0.20 -0.55 8.42 8.08 1amlA11 LYS 28 HA 0.01 0.05 0.26 -0.75 4.32 3.89 1amlA11 LYS 28 HB2 0.01 0.10 0.09 -0.04 1.87 2.02 1amlA11 LYS 28 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 1amlA11 LYS 28 HG2 0.01 -0.22 0.07 -0.04 1.46 1.27 1amlA11 LYS 28 HG3 0.01 0.08 0.05 -0.04 1.46 1.56 1amlA11 LYS 28 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1amlA11 LYS 28 HD3 0.01 -0.07 0.02 -0.04 1.68 1.59 1amlA11 LYS 28 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1amlA11 LYS 28 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 1amlA11 GLY 29 H 0.01 0.12 0.02 -0.55 8.43 8.03 1amlA11 GLY 29 HA2 0.01 -0.04 0.45 -0.51 4.01 3.92 1amlA11 GLY 29 HA3 0.01 0.16 0.40 -0.51 4.01 4.07 1amlA11 ALA 30 H 0.01 0.05 0.14 -0.55 8.40 8.06 1amlA11 ALA 30 HA 0.00 0.33 0.95 -0.75 4.34 4.86 1amlA11 ALA 30 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1amlA11 ILE 31 H 0.00 0.08 0.18 -0.55 8.25 7.96 1amlA11 ILE 31 HA 0.00 0.21 0.58 -0.75 4.18 4.21 1amlA11 ILE 31 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 1amlA11 ILE 31 HG12 0.00 0.06 0.03 -0.04 1.49 1.54 1amlA11 ILE 31 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 1amlA11 ILE 31 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 1amlA11 ILE 31 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1amlA11 ILE 32 H 0.00 -0.04 -0.12 -0.55 8.25 7.55 1amlA11 ILE 32 HA 0.00 0.15 0.47 -0.75 4.18 4.04 1amlA11 ILE 32 HB 0.00 0.10 0.03 -0.04 1.89 1.98 1amlA11 ILE 32 HG12 0.00 -0.30 -0.04 -0.04 1.49 1.11 1amlA11 ILE 32 HG13 0.00 0.15 -0.29 -0.04 1.21 1.02 1amlA11 ILE 32 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 1amlA11 ILE 32 HD13 0.01 0.06 0.04 -0.04 0.88 0.94 1amlA11 GLY 33 H 0.00 0.03 -0.41 -0.55 8.43 7.50 1amlA11 GLY 33 HA2 -0.00 0.09 0.30 -0.51 4.01 3.88 1amlA11 GLY 33 HA3 -0.00 0.10 0.19 -0.51 4.01 3.79 1amlA11 LEU 34 H -0.00 -0.02 -1.23 -0.55 8.37 6.57 1amlA11 LEU 34 HA -0.00 0.16 0.59 -0.75 4.35 4.34 1amlA11 LEU 34 HB2 -0.00 0.08 0.04 -0.04 1.64 1.72 1amlA11 LEU 34 HB3 -0.00 0.09 0.15 -0.04 1.64 1.84 1amlA11 LEU 34 HG -0.00 -0.01 -0.34 -0.04 1.64 1.25 1amlA11 LEU 34 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1amlA11 LEU 34 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1amlA11 MET 35 H -0.00 0.45 0.07 -0.55 8.47 8.44 1amlA11 MET 35 HA -0.00 0.01 0.38 -0.75 4.52 4.15 1amlA11 MET 35 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 1amlA11 MET 35 HB3 -0.00 0.04 0.21 -0.04 2.03 2.24 1amlA11 MET 35 HG2 -0.00 0.21 0.08 -0.04 2.63 2.88 1amlA11 MET 35 HG3 -0.00 -0.03 -0.27 -0.04 2.56 2.22 1amlA11 MET 35 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.02 1amlA11 VAL 36 H -0.00 0.20 -0.82 -0.55 8.24 7.07 1amlA11 VAL 36 HA -0.00 0.08 0.50 -0.75 4.13 3.95 1amlA11 VAL 36 HB -0.00 0.09 -0.04 -0.04 2.12 2.13 1amlA11 VAL 36 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 1amlA11 VAL 36 HG23 -0.00 -0.03 -0.07 -0.04 0.95 0.81 1amlA11 GLY 37 H -0.00 0.33 -0.74 -0.55 8.43 7.48 1amlA11 GLY 37 HA2 -0.01 0.14 0.81 -0.51 4.01 4.44 1amlA11 GLY 37 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 1amlA11 GLY 38 H -0.00 0.28 -0.07 -0.55 8.43 8.10 1amlA11 GLY 38 HA2 -0.00 0.13 0.95 -0.51 4.01 4.58 1amlA11 GLY 38 HA3 -0.00 0.03 0.37 -0.51 4.01 3.90 1amlA11 VAL 39 H -0.00 0.22 -0.12 -0.55 8.24 7.78 1amlA11 VAL 39 HA -0.00 0.23 0.83 -0.75 4.13 4.43 1amlA11 VAL 39 HB -0.00 0.01 0.15 -0.04 2.12 2.24 1amlA11 VAL 39 HG13 -0.00 0.06 -0.23 -0.04 0.97 0.75 1amlA11 VAL 39 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 1amlA11 VAL 40 H -0.00 0.07 -0.17 -0.55 8.24 7.58 1amlA11 VAL 40 HA -0.00 0.11 0.19 -0.75 4.13 3.68 1amlA11 VAL 40 HB -0.00 0.29 -0.04 -0.04 2.12 2.32 1amlA11 VAL 40 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1amlA11 VAL 40 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95