============================================================================= 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 16.072 0.991 -3.762 -99.200 -91.000 HIS 6 0.900 17.823 -1.922 2.730 -99.200 -91.000 TYR 10 0.840 21.223 7.538 1.535 -99.200 -91.000 HIS 13 0.900 25.208 1.011 5.025 -99.200 -91.000 HIS 14 0.900 24.609 8.357 -0.565 -99.200 -91.000 PHE 19 1.000 36.043 8.073 2.689 -99.200 -91.000 PHE 20 1.000 34.462 -0.455 1.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA20 ASP 1 HA 0.03 -0.03 0.20 -0.75 4.63 4.07 1amlA20 ASP 1 HB2 0.05 -0.11 0.13 -0.04 2.71 2.74 1amlA20 ASP 1 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68 1amlA20 ALA 2 H 0.10 0.04 0.08 -0.55 8.40 8.08 1amlA20 ALA 2 HA 0.09 0.05 0.39 -0.75 4.34 4.12 1amlA20 ALA 2 HB3 0.15 -0.01 0.05 -0.04 1.41 1.56 1amlA20 GLU 3 H 0.20 0.15 0.08 -0.55 8.60 8.48 1amlA20 GLU 3 HA 0.01 0.14 0.86 -0.75 4.29 4.55 1amlA20 GLU 3 HB2 0.08 -0.02 0.06 -0.04 2.09 2.17 1amlA20 GLU 3 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 1amlA20 GLU 3 HG2 -0.02 -0.00 0.05 -0.04 2.34 2.33 1amlA20 GLU 3 HG3 0.03 0.13 -0.13 -0.04 2.34 2.32 1amlA20 PHE 4 H -0.46 0.03 0.06 -0.55 8.34 7.42 1amlA20 PHE 4 HA -0.36 0.18 0.61 -0.75 4.62 4.30 1amlA20 PHE 4 HB2 -0.08 -0.01 -0.01 -0.04 3.15 3.01 1amlA20 PHE 4 HB3 -0.03 0.09 -0.14 -0.04 3.06 2.95 1amlA20 PHE 4 HD2 -0.04 -0.08 -0.33 -0.04 7.28 6.80 1amlA20 PHE 4 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.25 1amlA20 PHE 4 HZ -0.03 0.04 -0.03 -0.04 7.32 7.26 1amlA20 ARG 5 H -1.55 -0.02 0.10 -0.55 8.46 6.43 1amlA20 ARG 5 HA -0.43 -0.00 0.31 -0.75 4.34 3.46 1amlA20 ARG 5 HB2 -0.68 -0.01 0.16 -0.04 1.90 1.33 1amlA20 ARG 5 HB3 -0.33 0.03 0.16 -0.04 1.80 1.63 1amlA20 ARG 5 HG2 -0.21 0.02 -0.01 -0.04 1.67 1.43 1amlA20 ARG 5 HG3 -0.21 0.02 -0.09 -0.04 1.67 1.34 1amlA20 ARG 5 HD2 -0.21 -0.01 -0.00 -0.04 3.22 2.96 1amlA20 ARG 5 HD3 -0.55 -0.03 0.04 -0.04 3.22 2.64 1amlA20 HIS 6 H -0.12 0.06 0.25 -0.55 8.41 8.04 1amlA20 HIS 6 HA -0.04 0.11 0.88 -0.75 4.63 4.82 1amlA20 HIS 6 HB2 0.03 -0.04 0.19 -0.04 3.26 3.40 1amlA20 HIS 6 HB3 -0.02 0.03 0.01 -0.04 3.20 3.18 1amlA20 HIS 6 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.78 1amlA20 HIS 6 HE1 0.09 -0.06 0.06 -0.04 7.75 7.79 1amlA20 ASP 7 H 0.05 0.16 0.11 -0.55 8.40 8.17 1amlA20 ASP 7 HA 0.01 -0.00 0.44 -0.75 4.63 4.32 1amlA20 ASP 7 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 1amlA20 ASP 7 HB3 0.01 0.04 -0.05 -0.04 2.70 2.65 1amlA20 SER 8 H 0.02 0.08 0.13 -0.55 8.46 8.15 1amlA20 SER 8 HA 0.04 -0.09 0.39 -0.75 4.49 4.07 1amlA20 SER 8 HB2 0.01 -0.04 -0.11 -0.04 3.95 3.78 1amlA20 SER 8 HB3 0.01 0.14 0.18 -0.04 3.93 4.22 1amlA20 GLY 9 H 0.10 -0.01 -0.12 -0.55 8.43 7.84 1amlA20 GLY 9 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1amlA20 GLY 9 HA3 0.02 0.22 0.36 -0.51 4.01 4.10 1amlA20 TYR 10 H 0.18 0.04 0.13 -0.55 8.29 8.09 1amlA20 TYR 10 HA 0.20 -0.03 0.56 -0.75 4.56 4.54 1amlA20 TYR 10 HB2 0.10 0.40 0.15 -0.04 3.06 3.67 1amlA20 TYR 10 HB3 0.06 -0.09 -0.05 -0.04 2.98 2.86 1amlA20 TYR 10 HD2 0.09 0.05 -0.26 -0.04 7.15 6.99 1amlA20 TYR 10 HE2 -0.10 0.05 -0.04 -0.04 6.85 6.72 1amlA20 GLU 11 H 0.30 0.18 0.17 -0.55 8.60 8.71 1amlA20 GLU 11 HA 0.31 0.13 0.37 -0.75 4.29 4.35 1amlA20 GLU 11 HB2 0.12 -0.09 0.16 -0.04 2.09 2.24 1amlA20 GLU 11 HB3 0.10 0.11 0.01 -0.04 1.99 2.17 1amlA20 GLU 11 HG2 0.10 0.08 0.08 -0.04 2.34 2.55 1amlA20 GLU 11 HG3 0.18 -0.02 0.10 -0.04 2.34 2.56 1amlA20 VAL 12 H 0.11 -0.26 -0.58 -0.55 8.24 6.97 1amlA20 VAL 12 HA 0.01 0.26 0.87 -0.75 4.13 4.52 1amlA20 VAL 12 HB 0.06 -0.09 -0.01 -0.04 2.12 2.04 1amlA20 VAL 12 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1amlA20 VAL 12 HG23 0.02 0.01 -0.11 -0.04 0.95 0.84 1amlA20 HIS 13 H 0.11 -0.25 -0.13 -0.55 8.41 7.59 1amlA20 HIS 13 HA -0.07 0.20 0.65 -0.75 4.63 4.65 1amlA20 HIS 13 HB2 0.01 -0.13 -0.10 -0.04 3.26 3.01 1amlA20 HIS 13 HB3 -0.02 0.04 -0.00 -0.04 3.20 3.18 1amlA20 HIS 13 HD2 -0.04 -0.02 -0.07 -0.04 6.97 6.79 1amlA20 HIS 13 HE1 -0.04 0.04 -0.05 -0.04 7.75 7.66 1amlA20 HIS 14 H -0.21 0.12 0.23 -0.55 8.41 8.01 1amlA20 HIS 14 HA -0.33 0.04 0.34 -0.75 4.63 3.92 1amlA20 HIS 14 HB2 -3.04 -0.05 0.12 -0.04 3.26 0.26 1amlA20 HIS 14 HB3 -0.92 0.10 -0.04 -0.04 3.20 2.30 1amlA20 HIS 14 HD2 -0.06 0.00 0.07 -0.04 6.97 6.94 1amlA20 HIS 14 HE1 0.09 0.03 -0.03 -0.04 7.75 7.79 1amlA20 GLN 15 H -0.17 0.07 -1.07 -0.55 8.47 6.75 1amlA20 GLN 15 HA -0.23 0.04 0.56 -0.75 4.36 3.98 1amlA20 GLN 15 HB2 -0.11 0.09 0.03 -0.04 2.15 2.11 1amlA20 GLN 15 HB3 -0.10 0.00 -0.01 -0.04 2.02 1.88 1amlA20 GLN 15 HG2 -0.03 0.03 -0.00 -0.04 2.40 2.36 1amlA20 GLN 15 HG3 -0.05 -0.05 -0.10 -0.04 2.39 2.15 1amlA20 GLN 15 HE21 0.01 0.55 0.58 -0.04 6.97 8.07 1amlA20 GLN 15 HE22 -0.03 -0.06 0.09 -0.04 7.69 7.65 1amlA20 LYS 16 H -0.20 0.27 0.06 -0.55 8.42 8.00 1amlA20 LYS 16 HA -0.11 0.02 0.31 -0.75 4.32 3.78 1amlA20 LYS 16 HB2 -0.46 0.02 0.12 -0.04 1.87 1.50 1amlA20 LYS 16 HB3 -0.33 0.01 0.07 -0.04 1.79 1.49 1amlA20 LYS 16 HG2 -0.19 0.05 0.20 -0.04 1.46 1.49 1amlA20 LYS 16 HG3 -0.21 -0.02 0.09 -0.04 1.46 1.28 1amlA20 LYS 16 HD2 -0.17 0.01 0.05 -0.04 1.69 1.54 1amlA20 LYS 16 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.44 1amlA20 LYS 16 HE2 -0.12 -0.00 0.01 -0.04 2.99 2.83 1amlA20 LYS 16 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.84 1amlA20 LEU 17 H -0.22 0.29 -0.87 -0.55 8.37 7.03 1amlA20 LEU 17 HA -0.08 0.08 0.45 -0.75 4.35 4.05 1amlA20 LEU 17 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 1amlA20 LEU 17 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 1amlA20 LEU 17 HG -0.17 0.06 -0.24 -0.04 1.64 1.25 1amlA20 LEU 17 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.89 1amlA20 LEU 17 HD23 -0.31 0.02 -0.20 -0.04 0.89 0.36 1amlA20 VAL 18 H -0.19 0.41 0.05 -0.55 8.24 7.96 1amlA20 VAL 18 HA -0.03 -0.02 0.40 -0.75 4.13 3.72 1amlA20 VAL 18 HB -0.15 0.10 0.36 -0.04 2.12 2.39 1amlA20 VAL 18 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 1amlA20 VAL 18 HG23 -0.26 -0.01 0.10 -0.04 0.95 0.74 1amlA20 PHE 19 H 0.12 0.31 0.05 -0.55 8.34 8.27 1amlA20 PHE 19 HA -0.01 -0.03 0.28 -0.75 4.62 4.11 1amlA20 PHE 19 HB2 -0.04 0.03 -0.00 -0.04 3.15 3.10 1amlA20 PHE 19 HB3 0.02 0.08 -0.10 -0.04 3.06 3.02 1amlA20 PHE 19 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 1amlA20 PHE 19 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 1amlA20 PHE 19 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1amlA20 PHE 20 H 0.26 0.20 -1.03 -0.55 8.34 7.22 1amlA20 PHE 20 HA 0.01 0.00 0.40 -0.75 4.62 4.27 1amlA20 PHE 20 HB2 -0.01 0.36 0.29 -0.04 3.15 3.75 1amlA20 PHE 20 HB3 -0.02 -0.09 0.16 -0.04 3.06 3.07 1amlA20 PHE 20 HD2 0.02 -0.05 -0.01 -0.04 7.28 7.21 1amlA20 PHE 20 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1amlA20 PHE 20 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.14 1amlA20 ALA 21 H 0.13 0.62 0.28 -0.55 8.40 8.88 1amlA20 ALA 21 HA -0.03 -0.13 0.42 -0.75 4.34 3.85 1amlA20 ALA 21 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 1amlA20 GLU 22 H -0.06 0.52 -0.41 -0.55 8.60 8.10 1amlA20 GLU 22 HA -0.10 -0.05 0.35 -0.75 4.29 3.74 1amlA20 GLU 22 HB2 -0.33 0.21 0.04 -0.04 2.09 1.97 1amlA20 GLU 22 HB3 -0.22 -0.04 -0.01 -0.04 1.99 1.69 1amlA20 GLU 22 HG2 -0.08 -0.03 -0.05 -0.04 2.34 2.13 1amlA20 GLU 22 HG3 -0.07 0.02 -0.28 -0.04 2.34 1.96 1amlA20 ASP 23 H -0.18 0.58 -0.14 -0.55 8.40 8.11 1amlA20 ASP 23 HA -0.16 0.08 0.75 -0.75 4.63 4.55 1amlA20 ASP 23 HB2 -0.22 0.11 0.16 -0.04 2.71 2.72 1amlA20 ASP 23 HB3 -0.16 -0.02 0.15 -0.04 2.70 2.63 1amlA20 VAL 24 H -0.15 0.29 -0.55 -0.55 8.24 7.28 1amlA20 VAL 24 HA -0.24 0.13 0.71 -0.75 4.13 3.98 1amlA20 VAL 24 HB -0.12 0.01 0.21 -0.04 2.12 2.17 1amlA20 VAL 24 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.68 1amlA20 VAL 24 HG23 -0.42 0.02 -0.19 -0.04 0.95 0.31 1amlA20 GLY 25 H -0.08 0.19 0.17 -0.55 8.43 8.16 1amlA20 GLY 25 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 1amlA20 GLY 25 HA3 -0.06 0.23 0.71 -0.51 4.01 4.38 1amlA20 SER 26 H -0.04 0.08 0.14 -0.55 8.46 8.10 1amlA20 SER 26 HA -0.02 -0.06 0.35 -0.75 4.49 4.01 1amlA20 SER 26 HB2 -0.02 0.18 -0.12 -0.04 3.95 3.95 1amlA20 SER 26 HB3 -0.02 -0.02 0.19 -0.04 3.93 4.04 1amlA20 ASN 27 H -0.05 0.04 -0.39 -0.55 8.53 7.58 1amlA20 ASN 27 HA -0.03 0.19 0.79 -0.75 4.76 4.95 1amlA20 ASN 27 HB2 -0.08 0.08 -0.28 -0.04 2.88 2.55 1amlA20 ASN 27 HB3 -0.06 -0.10 0.04 -0.04 2.79 2.63 1amlA20 ASN 27 HD21 -0.03 -0.13 0.04 -0.04 7.03 6.87 1amlA20 ASN 27 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.64 1amlA20 LYS 28 H -0.02 -0.00 -0.12 -0.55 8.42 7.73 1amlA20 LYS 28 HA 0.02 0.03 0.25 -0.75 4.32 3.86 1amlA20 LYS 28 HB2 0.00 0.05 -0.49 -0.04 1.87 1.39 1amlA20 LYS 28 HB3 0.01 -0.11 0.27 -0.04 1.79 1.92 1amlA20 LYS 28 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 1amlA20 LYS 28 HG3 0.02 0.07 -0.01 -0.04 1.46 1.49 1amlA20 LYS 28 HD2 0.02 0.08 0.01 -0.04 1.69 1.75 1amlA20 LYS 28 HD3 0.03 -0.23 0.09 -0.04 1.68 1.53 1amlA20 LYS 28 HE2 0.04 -0.07 0.01 -0.04 2.99 2.93 1amlA20 LYS 28 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 1amlA20 GLY 29 H 0.05 -0.02 0.08 -0.55 8.43 8.00 1amlA20 GLY 29 HA2 0.05 0.06 0.22 -0.51 4.01 3.84 1amlA20 GLY 29 HA3 0.24 0.16 0.46 -0.51 4.01 4.36 1amlA20 ALA 30 H 0.07 -0.03 0.07 -0.55 8.40 7.96 1amlA20 ALA 30 HA 0.09 0.34 0.94 -0.75 4.34 4.96 1amlA20 ALA 30 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 1amlA20 ILE 31 H 0.04 0.09 0.20 -0.55 8.25 8.03 1amlA20 ILE 31 HA 0.04 0.25 0.77 -0.75 4.18 4.49 1amlA20 ILE 31 HB 0.02 -0.05 0.21 -0.04 1.89 2.03 1amlA20 ILE 31 HG12 0.02 0.06 0.03 -0.04 1.49 1.55 1amlA20 ILE 31 HG13 0.03 0.07 -0.03 -0.04 1.21 1.23 1amlA20 ILE 31 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1amlA20 ILE 31 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 1amlA20 ILE 32 H 0.02 0.06 0.14 -0.55 8.25 7.92 1amlA20 ILE 32 HA 0.01 0.07 0.35 -0.75 4.18 3.86 1amlA20 ILE 32 HB -0.00 0.10 0.07 -0.04 1.89 2.02 1amlA20 ILE 32 HG12 -0.01 0.19 -0.45 -0.04 1.49 1.17 1amlA20 ILE 32 HG13 -0.01 0.15 -0.04 -0.04 1.21 1.27 1amlA20 ILE 32 HG23 0.01 -0.01 0.11 -0.04 0.93 0.99 1amlA20 ILE 32 HD13 0.02 -0.06 0.07 -0.04 0.88 0.87 1amlA20 GLY 33 H 0.03 -0.19 -0.53 -0.55 8.43 7.19 1amlA20 GLY 33 HA2 -0.04 0.20 0.15 -0.51 4.01 3.81 1amlA20 GLY 33 HA3 0.02 -0.01 0.03 -0.51 4.01 3.53 1amlA20 LEU 34 H 0.06 0.09 -0.57 -0.55 8.37 7.40 1amlA20 LEU 34 HA 0.08 0.09 0.32 -0.75 4.35 4.08 1amlA20 LEU 34 HB2 0.05 0.09 0.22 -0.04 1.64 1.96 1amlA20 LEU 34 HB3 0.04 -0.10 0.13 -0.04 1.64 1.67 1amlA20 LEU 34 HG 0.05 0.02 -0.01 -0.04 1.64 1.65 1amlA20 LEU 34 HD13 0.09 0.04 -0.03 -0.04 0.93 0.98 1amlA20 LEU 34 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 1amlA20 MET 35 H 0.03 0.26 0.04 -0.55 8.47 8.25 1amlA20 MET 35 HA 0.02 0.04 0.39 -0.75 4.52 4.21 1amlA20 MET 35 HB2 0.01 -0.01 0.13 -0.04 2.15 2.25 1amlA20 MET 35 HB3 0.01 0.01 0.03 -0.04 2.03 2.04 1amlA20 MET 35 HG2 0.01 0.02 0.08 -0.04 2.63 2.70 1amlA20 MET 35 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1amlA20 MET 35 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1amlA20 VAL 36 H 0.01 0.33 -0.16 -0.55 8.24 7.86 1amlA20 VAL 36 HA -0.00 0.02 0.53 -0.75 4.13 3.92 1amlA20 VAL 36 HB -0.01 0.22 0.09 -0.04 2.12 2.38 1amlA20 VAL 36 HG13 -0.02 -0.02 0.11 -0.04 0.97 1.00 1amlA20 VAL 36 HG23 -0.00 -0.06 0.05 -0.04 0.95 0.90 1amlA20 GLY 37 H 0.01 0.41 -0.99 -0.55 8.43 7.32 1amlA20 GLY 37 HA2 -0.03 0.08 0.87 -0.51 4.01 4.42 1amlA20 GLY 37 HA3 -0.00 0.30 0.40 -0.51 4.01 4.20 1amlA20 GLY 38 H 0.00 0.23 0.07 -0.55 8.43 8.19 1amlA20 GLY 38 HA2 0.02 0.18 0.70 -0.51 4.01 4.39 1amlA20 GLY 38 HA3 0.01 -0.00 0.36 -0.51 4.01 3.87 1amlA20 VAL 39 H -0.00 0.05 -0.20 -0.55 8.24 7.54 1amlA20 VAL 39 HA -0.00 0.15 0.65 -0.75 4.13 4.17 1amlA20 VAL 39 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1amlA20 VAL 39 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1amlA20 VAL 39 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 1amlA20 VAL 40 H -0.01 0.02 -0.54 -0.55 8.24 7.17 1amlA20 VAL 40 HA -0.01 0.15 0.44 -0.75 4.13 3.95 1amlA20 VAL 40 HB -0.02 0.11 0.06 -0.04 2.12 2.24 1amlA20 VAL 40 HG13 -0.04 0.01 0.06 -0.04 0.97 0.96 1amlA20 VAL 40 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83