============================================================================= 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 10.879 -1.793 4.942 -99.200 -91.000 HIS 6 0.900 13.128 2.778 -1.633 -99.200 -91.000 TYR 10 0.840 24.615 3.115 9.418 -99.200 -91.000 HIS 13 0.900 31.286 1.583 7.431 -99.200 -91.000 HIS 14 0.900 25.228 -0.147 3.068 -99.200 -91.000 PHE 19 1.000 27.644 10.781 -4.215 -99.200 -91.000 PHE 20 1.000 36.339 6.124 -3.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA18 ASP 1 HA 0.02 -0.06 0.14 -0.75 4.63 3.98 1amlA18 ASP 1 HB2 0.00 0.02 -0.05 -0.04 2.71 2.64 1amlA18 ASP 1 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 1amlA18 ALA 2 H -0.02 0.07 0.07 -0.55 8.40 7.97 1amlA18 ALA 2 HA 0.19 0.01 0.44 -0.75 4.34 4.23 1amlA18 ALA 2 HB3 -0.42 0.00 0.14 -0.04 1.41 1.09 1amlA18 GLU 3 H 0.31 0.13 0.20 -0.55 8.60 8.69 1amlA18 GLU 3 HA -0.03 0.22 0.78 -0.75 4.29 4.51 1amlA18 GLU 3 HB2 0.08 0.11 0.07 -0.04 2.09 2.31 1amlA18 GLU 3 HB3 0.10 -0.03 0.13 -0.04 1.99 2.14 1amlA18 GLU 3 HG2 0.03 -0.04 0.06 -0.04 2.34 2.34 1amlA18 GLU 3 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 1amlA18 PHE 4 H -0.51 -0.14 -0.19 -0.55 8.34 6.96 1amlA18 PHE 4 HA -0.09 0.24 0.90 -0.75 4.62 4.92 1amlA18 PHE 4 HB2 -0.06 0.02 0.03 -0.04 3.15 3.10 1amlA18 PHE 4 HB3 -0.04 0.03 -0.07 -0.04 3.06 2.94 1amlA18 PHE 4 HD2 -0.04 -0.05 -0.06 -0.04 7.28 7.09 1amlA18 PHE 4 HE2 -0.02 0.03 0.04 -0.04 7.38 7.38 1amlA18 PHE 4 HZ -0.02 0.03 0.03 -0.04 7.32 7.33 1amlA18 ARG 5 H -1.40 -0.17 -0.00 -0.55 8.46 6.33 1amlA18 ARG 5 HA -0.53 0.08 0.39 -0.75 4.34 3.54 1amlA18 ARG 5 HB2 -0.51 0.09 0.13 -0.04 1.90 1.57 1amlA18 ARG 5 HB3 -0.26 0.00 0.21 -0.04 1.80 1.71 1amlA18 ARG 5 HG2 -2.14 -0.15 0.10 -0.04 1.67 -0.56 1amlA18 ARG 5 HG3 -0.47 0.07 0.09 -0.04 1.67 1.33 1amlA18 ARG 5 HD2 -0.03 -0.00 -0.06 -0.04 3.22 3.09 1amlA18 ARG 5 HD3 0.16 0.01 0.02 -0.04 3.22 3.37 1amlA18 HIS 6 H -0.19 0.20 0.07 -0.55 8.41 7.94 1amlA18 HIS 6 HA -0.07 0.24 0.53 -0.75 4.63 4.57 1amlA18 HIS 6 HB2 -0.05 -0.12 0.04 -0.04 3.26 3.09 1amlA18 HIS 6 HB3 -0.04 -0.06 0.17 -0.04 3.20 3.23 1amlA18 HIS 6 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 1amlA18 HIS 6 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1amlA18 ASP 7 H 0.10 0.18 0.10 -0.55 8.40 8.23 1amlA18 ASP 7 HA -0.02 0.11 0.33 -0.75 4.63 4.30 1amlA18 ASP 7 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 1amlA18 ASP 7 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 1amlA18 SER 8 H 0.02 -0.02 -0.58 -0.55 8.46 7.33 1amlA18 SER 8 HA -0.06 -0.02 0.37 -0.75 4.49 4.02 1amlA18 SER 8 HB2 -0.03 0.09 0.03 -0.04 3.95 4.00 1amlA18 SER 8 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1amlA18 GLY 9 H -0.29 0.27 0.28 -0.55 8.43 8.15 1amlA18 GLY 9 HA2 -0.14 0.12 0.59 -0.51 4.01 4.08 1amlA18 GLY 9 HA3 -0.36 -0.02 0.35 -0.51 4.01 3.47 1amlA18 TYR 10 H -0.22 0.00 0.02 -0.55 8.29 7.53 1amlA18 TYR 10 HA 0.00 0.30 0.86 -0.75 4.56 4.96 1amlA18 TYR 10 HB2 0.17 0.10 0.01 -0.04 3.06 3.31 1amlA18 TYR 10 HB3 0.24 -0.03 0.05 -0.04 2.98 3.19 1amlA18 TYR 10 HD2 0.12 0.10 0.04 -0.04 7.15 7.37 1amlA18 TYR 10 HE2 0.04 0.04 0.01 -0.04 6.85 6.90 1amlA18 GLU 11 H -0.25 0.06 -0.12 -0.55 8.60 7.74 1amlA18 GLU 11 HA -0.13 0.15 0.49 -0.75 4.29 4.05 1amlA18 GLU 11 HB2 -0.73 -0.03 -0.03 -0.04 2.09 1.25 1amlA18 GLU 11 HB3 -0.26 0.02 0.13 -0.04 1.99 1.84 1amlA18 GLU 11 HG2 -0.14 0.06 0.22 -0.04 2.34 2.43 1amlA18 GLU 11 HG3 -0.22 0.08 -0.31 -0.04 2.34 1.85 1amlA18 VAL 12 H -0.32 0.26 0.13 -0.55 8.24 7.76 1amlA18 VAL 12 HA -0.04 0.09 0.41 -0.75 4.13 3.84 1amlA18 VAL 12 HB 0.02 0.02 0.07 -0.04 2.12 2.19 1amlA18 VAL 12 HG13 0.02 0.03 0.04 -0.04 0.97 1.01 1amlA18 VAL 12 HG23 -0.10 0.03 0.09 -0.04 0.95 0.93 1amlA18 HIS 13 H 0.16 -0.01 -0.36 -0.55 8.41 7.66 1amlA18 HIS 13 HA 0.07 0.25 0.81 -0.75 4.63 5.00 1amlA18 HIS 13 HB2 0.29 -0.02 0.06 -0.04 3.26 3.56 1amlA18 HIS 13 HB3 0.33 0.00 0.24 -0.04 3.20 3.72 1amlA18 HIS 13 HD2 -0.01 0.00 0.06 -0.04 6.97 6.98 1amlA18 HIS 13 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 1amlA18 HIS 14 H 0.07 0.20 -0.35 -0.55 8.41 7.80 1amlA18 HIS 14 HA -0.00 0.13 0.42 -0.75 4.63 4.43 1amlA18 HIS 14 HB2 0.18 -0.05 -0.50 -0.04 3.26 2.85 1amlA18 HIS 14 HB3 0.06 -0.01 -0.03 -0.04 3.20 3.17 1amlA18 HIS 14 HD2 0.03 -0.04 0.05 -0.04 6.97 6.97 1amlA18 HIS 14 HE1 0.03 0.06 0.06 -0.04 7.75 7.85 1amlA18 GLN 15 H 0.10 0.47 0.13 -0.55 8.47 8.63 1amlA18 GLN 15 HA 0.09 0.07 0.45 -0.75 4.36 4.21 1amlA18 GLN 15 HB2 -0.06 0.05 -0.02 -0.04 2.15 2.08 1amlA18 GLN 15 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1amlA18 GLN 15 HG2 -0.03 0.09 0.13 -0.04 2.40 2.56 1amlA18 GLN 15 HG3 -0.06 0.07 0.00 -0.04 2.39 2.36 1amlA18 GLN 15 HE21 0.00 0.05 -0.12 -0.04 6.97 6.87 1amlA18 GLN 15 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1amlA18 LYS 16 H 0.03 0.11 -0.19 -0.55 8.42 7.82 1amlA18 LYS 16 HA 0.08 0.10 0.41 -0.75 4.32 4.15 1amlA18 LYS 16 HB2 -0.00 0.05 0.05 -0.04 1.87 1.93 1amlA18 LYS 16 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 1amlA18 LYS 16 HG2 -0.01 -0.10 0.15 -0.04 1.46 1.46 1amlA18 LYS 16 HG3 -0.00 0.08 0.15 -0.04 1.46 1.65 1amlA18 LYS 16 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 1amlA18 LYS 16 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.47 1amlA18 LYS 16 HE2 -0.02 0.02 0.04 -0.04 2.99 2.98 1amlA18 LYS 16 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1amlA18 LEU 17 H 0.04 0.05 -0.52 -0.55 8.37 7.39 1amlA18 LEU 17 HA 0.07 0.11 0.45 -0.75 4.35 4.23 1amlA18 LEU 17 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 1amlA18 LEU 17 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1amlA18 LEU 17 HG -0.06 -0.07 0.11 -0.04 1.64 1.58 1amlA18 LEU 17 HD13 -0.32 0.03 -0.07 -0.04 0.93 0.54 1amlA18 LEU 17 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1amlA18 VAL 18 H 0.12 0.39 -0.02 -0.55 8.24 8.18 1amlA18 VAL 18 HA 0.09 0.05 0.37 -0.75 4.13 3.89 1amlA18 VAL 18 HB 0.15 0.04 0.24 -0.04 2.12 2.52 1amlA18 VAL 18 HG13 0.14 -0.01 -0.07 -0.04 0.97 1.00 1amlA18 VAL 18 HG23 0.11 0.02 0.05 -0.04 0.95 1.09 1amlA18 PHE 19 H 0.30 0.29 0.03 -0.55 8.34 8.40 1amlA18 PHE 19 HA 0.04 -0.02 0.30 -0.75 4.62 4.19 1amlA18 PHE 19 HB2 0.05 0.26 0.16 -0.04 3.15 3.57 1amlA18 PHE 19 HB3 0.08 0.04 -0.06 -0.04 3.06 3.09 1amlA18 PHE 19 HD2 0.04 -0.01 -0.00 -0.04 7.28 7.26 1amlA18 PHE 19 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1amlA18 PHE 19 HZ 0.01 0.00 -0.01 -0.04 7.32 7.29 1amlA18 PHE 20 H 0.32 0.19 -0.99 -0.55 8.34 7.31 1amlA18 PHE 20 HA 0.02 -0.02 0.40 -0.75 4.62 4.27 1amlA18 PHE 20 HB2 0.05 0.24 0.21 -0.04 3.15 3.61 1amlA18 PHE 20 HB3 0.02 0.06 0.25 -0.04 3.06 3.36 1amlA18 PHE 20 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 1amlA18 PHE 20 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1amlA18 PHE 20 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1amlA18 ALA 21 H 0.14 0.64 0.26 -0.55 8.40 8.90 1amlA18 ALA 21 HA -0.13 -0.12 0.33 -0.75 4.34 3.67 1amlA18 ALA 21 HB3 0.01 -0.03 0.10 -0.04 1.41 1.46 1amlA18 GLU 22 H -0.03 0.48 -0.45 -0.55 8.60 8.05 1amlA18 GLU 22 HA -0.09 -0.02 0.37 -0.75 4.29 3.80 1amlA18 GLU 22 HB2 -0.25 0.19 0.05 -0.04 2.09 2.03 1amlA18 GLU 22 HB3 -0.18 -0.04 -0.00 -0.04 1.99 1.73 1amlA18 GLU 22 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.18 1amlA18 GLU 22 HG3 -0.01 0.01 -0.31 -0.04 2.34 1.99 1amlA18 ASP 23 H -0.16 0.54 -0.12 -0.55 8.40 8.10 1amlA18 ASP 23 HA -0.14 0.07 0.71 -0.75 4.63 4.52 1amlA18 ASP 23 HB2 -0.14 0.15 0.19 -0.04 2.71 2.87 1amlA18 ASP 23 HB3 -0.09 -0.09 0.17 -0.04 2.70 2.65 1amlA18 VAL 24 H -0.21 0.38 -0.67 -0.55 8.24 7.19 1amlA18 VAL 24 HA -0.33 0.01 0.74 -0.75 4.13 3.80 1amlA18 VAL 24 HB -0.28 0.21 0.13 -0.04 2.12 2.14 1amlA18 VAL 24 HG13 -0.19 -0.12 -0.19 -0.04 0.97 0.43 1amlA18 VAL 24 HG23 -1.02 -0.01 -0.25 -0.04 0.95 -0.37 1amlA18 GLY 25 H -0.15 -0.17 0.14 -0.55 8.43 7.70 1amlA18 GLY 25 HA2 -0.08 0.23 0.73 -0.51 4.01 4.39 1amlA18 GLY 25 HA3 -0.07 0.05 0.26 -0.51 4.01 3.74 1amlA18 SER 26 H -0.08 0.04 0.14 -0.55 8.46 8.02 1amlA18 SER 26 HA -0.04 0.06 0.47 -0.75 4.49 4.22 1amlA18 SER 26 HB2 -0.02 -0.00 0.24 -0.04 3.95 4.13 1amlA18 SER 26 HB3 -0.03 0.10 0.18 -0.04 3.93 4.14 1amlA18 ASN 27 H -0.08 0.07 0.07 -0.55 8.53 8.04 1amlA18 ASN 27 HA -0.00 0.27 0.86 -0.75 4.76 5.13 1amlA18 ASN 27 HB2 -0.06 -0.01 0.08 -0.04 2.88 2.85 1amlA18 ASN 27 HB3 0.03 0.09 0.20 -0.04 2.79 3.07 1amlA18 ASN 27 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 1amlA18 ASN 27 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1amlA18 LYS 28 H -0.01 0.07 -0.43 -0.55 8.42 7.50 1amlA18 LYS 28 HA 0.01 -0.12 0.37 -0.75 4.32 3.83 1amlA18 LYS 28 HB2 0.02 0.04 -0.31 -0.04 1.87 1.58 1amlA18 LYS 28 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 1amlA18 LYS 28 HG2 0.02 -0.16 -0.02 -0.04 1.46 1.26 1amlA18 LYS 28 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1amlA18 LYS 28 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 1amlA18 LYS 28 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1amlA18 LYS 28 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 1amlA18 LYS 28 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1amlA18 GLY 29 H 0.02 0.01 0.08 -0.55 8.43 8.00 1amlA18 GLY 29 HA2 0.15 0.28 0.77 -0.51 4.01 4.71 1amlA18 GLY 29 HA3 0.12 0.08 0.23 -0.51 4.01 3.93 1amlA18 ALA 30 H 0.03 -0.11 0.10 -0.55 8.40 7.88 1amlA18 ALA 30 HA 0.03 0.31 0.92 -0.75 4.34 4.85 1amlA18 ALA 30 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1amlA18 ILE 31 H 0.01 0.09 0.15 -0.55 8.25 7.95 1amlA18 ILE 31 HA 0.01 0.12 0.34 -0.75 4.18 3.89 1amlA18 ILE 31 HB 0.01 0.03 -0.01 -0.04 1.89 1.88 1amlA18 ILE 31 HG12 0.00 0.11 0.07 -0.04 1.49 1.63 1amlA18 ILE 31 HG13 0.01 -0.02 0.15 -0.04 1.21 1.31 1amlA18 ILE 31 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 1amlA18 ILE 31 HD13 0.01 -0.05 0.09 -0.04 0.88 0.89 1amlA18 ILE 32 H 0.02 -0.09 -0.68 -0.55 8.25 6.95 1amlA18 ILE 32 HA 0.01 0.10 0.43 -0.75 4.18 3.97 1amlA18 ILE 32 HB 0.02 0.07 -0.04 -0.04 1.89 1.90 1amlA18 ILE 32 HG12 0.04 -0.22 -0.28 -0.04 1.49 0.99 1amlA18 ILE 32 HG13 0.02 0.12 -0.34 -0.04 1.21 0.97 1amlA18 ILE 32 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1amlA18 ILE 32 HD13 0.05 0.04 -0.07 -0.04 0.88 0.86 1amlA18 GLY 33 H 0.02 0.06 -0.24 -0.55 8.43 7.72 1amlA18 GLY 33 HA2 0.01 0.03 0.26 -0.51 4.01 3.79 1amlA18 GLY 33 HA3 0.01 0.05 0.26 -0.51 4.01 3.81 1amlA18 LEU 34 H 0.01 0.21 -0.99 -0.55 8.37 7.06 1amlA18 LEU 34 HA 0.00 0.03 0.32 -0.75 4.35 3.96 1amlA18 LEU 34 HB2 0.01 0.23 0.20 -0.04 1.64 2.03 1amlA18 LEU 34 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.58 1amlA18 LEU 34 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 1amlA18 LEU 34 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1amlA18 LEU 34 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1amlA18 MET 35 H 0.01 0.27 0.04 -0.55 8.47 8.24 1amlA18 MET 35 HA 0.01 0.03 0.38 -0.75 4.52 4.18 1amlA18 MET 35 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 1amlA18 MET 35 HB3 0.01 -0.03 0.15 -0.04 2.03 2.12 1amlA18 MET 35 HG2 0.01 0.29 0.09 -0.04 2.63 2.98 1amlA18 MET 35 HG3 0.01 -0.01 -0.42 -0.04 2.56 2.10 1amlA18 MET 35 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1amlA18 VAL 36 H 0.01 0.28 -0.91 -0.55 8.24 7.07 1amlA18 VAL 36 HA 0.01 0.05 0.51 -0.75 4.13 3.94 1amlA18 VAL 36 HB 0.01 0.10 0.07 -0.04 2.12 2.25 1amlA18 VAL 36 HG13 0.03 -0.03 0.10 -0.04 0.97 1.03 1amlA18 VAL 36 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 1amlA18 GLY 37 H 0.01 0.31 -0.86 -0.55 8.43 7.34 1amlA18 GLY 37 HA2 0.01 0.10 0.85 -0.51 4.01 4.47 1amlA18 GLY 37 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1amlA18 GLY 38 H 0.01 0.17 -0.25 -0.55 8.43 7.81 1amlA18 GLY 38 HA2 0.00 -0.06 0.36 -0.51 4.01 3.81 1amlA18 GLY 38 HA3 0.00 0.16 0.64 -0.51 4.01 4.31 1amlA18 VAL 39 H 0.00 0.16 0.10 -0.55 8.24 7.96 1amlA18 VAL 39 HA 0.00 0.24 0.72 -0.75 4.13 4.34 1amlA18 VAL 39 HB -0.00 0.03 0.18 -0.04 2.12 2.29 1amlA18 VAL 39 HG13 0.00 0.01 -0.02 -0.04 0.97 0.91 1amlA18 VAL 39 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1amlA18 VAL 40 H 0.00 0.01 -0.46 -0.55 8.24 7.24 1amlA18 VAL 40 HA 0.00 0.25 0.62 -0.75 4.13 4.24 1amlA18 VAL 40 HB 0.00 0.01 0.02 -0.04 2.12 2.11 1amlA18 VAL 40 HG13 0.00 0.01 0.03 -0.04 0.97 0.96 1amlA18 VAL 40 HG23 -0.00 0.03 -0.31 -0.04 0.95 0.63