============================================================================= 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 20.323 -5.926 6.310 -99.200 -91.000 HIS 6 0.900 11.727 -3.699 1.905 -99.200 -91.000 TYR 10 0.840 21.298 4.393 4.582 -99.200 -91.000 HIS 13 0.900 25.735 7.536 7.679 -99.200 -91.000 HIS 14 0.900 23.981 2.500 0.329 -99.200 -91.000 PHE 19 1.000 29.036 12.839 -4.979 -99.200 -91.000 PHE 20 1.000 35.066 9.285 -0.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA19 ASP 1 HA -0.05 -0.11 0.19 -0.75 4.63 3.92 1amlA19 ASP 1 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1amlA19 ASP 1 HB3 -0.02 0.11 -0.12 -0.04 2.70 2.63 1amlA19 ALA 2 H -0.16 0.06 0.10 -0.55 8.40 7.85 1amlA19 ALA 2 HA -0.36 0.06 0.43 -0.75 4.34 3.71 1amlA19 ALA 2 HB3 -0.66 -0.04 0.14 -0.04 1.41 0.81 1amlA19 GLU 3 H -0.51 0.12 0.14 -0.55 8.60 7.82 1amlA19 GLU 3 HA -0.10 0.24 0.70 -0.75 4.29 4.38 1amlA19 GLU 3 HB2 0.04 0.07 0.08 -0.04 2.09 2.25 1amlA19 GLU 3 HB3 0.25 -0.03 0.11 -0.04 1.99 2.28 1amlA19 GLU 3 HG2 0.07 -0.03 0.13 -0.04 2.34 2.47 1amlA19 GLU 3 HG3 0.00 0.02 0.13 -0.04 2.34 2.45 1amlA19 PHE 4 H -0.79 -0.06 -0.53 -0.55 8.34 6.40 1amlA19 PHE 4 HA -0.01 0.17 0.57 -0.75 4.62 4.59 1amlA19 PHE 4 HB2 -0.03 0.01 -0.05 -0.04 3.15 3.04 1amlA19 PHE 4 HB3 -0.02 0.14 -0.03 -0.04 3.06 3.11 1amlA19 PHE 4 HD2 -0.04 0.11 -0.26 -0.04 7.28 7.05 1amlA19 PHE 4 HE2 -0.05 0.05 0.02 -0.04 7.38 7.37 1amlA19 PHE 4 HZ -0.03 0.05 0.03 -0.04 7.32 7.33 1amlA19 ARG 5 H -0.96 -0.04 0.02 -0.55 8.46 6.92 1amlA19 ARG 5 HA -0.02 0.15 0.58 -0.75 4.34 4.30 1amlA19 ARG 5 HB2 -0.42 -0.10 0.22 -0.04 1.90 1.57 1amlA19 ARG 5 HB3 -0.26 0.03 0.19 -0.04 1.80 1.72 1amlA19 ARG 5 HG2 -0.22 0.03 0.05 -0.04 1.67 1.49 1amlA19 ARG 5 HG3 0.14 0.01 -0.02 -0.04 1.67 1.76 1amlA19 ARG 5 HD2 0.15 0.04 0.02 -0.04 3.22 3.39 1amlA19 ARG 5 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.19 1amlA19 HIS 6 H 0.05 0.38 0.08 -0.55 8.41 8.37 1amlA19 HIS 6 HA -0.09 0.19 0.81 -0.75 4.63 4.79 1amlA19 HIS 6 HB2 -0.06 0.03 -0.14 -0.04 3.26 3.04 1amlA19 HIS 6 HB3 -0.03 0.00 0.03 -0.04 3.20 3.16 1amlA19 HIS 6 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.94 1amlA19 HIS 6 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.67 1amlA19 ASP 7 H -0.15 0.07 0.09 -0.55 8.40 7.86 1amlA19 ASP 7 HA -0.03 0.01 0.34 -0.75 4.63 4.20 1amlA19 ASP 7 HB2 0.05 -0.01 -0.10 -0.04 2.71 2.62 1amlA19 ASP 7 HB3 0.02 0.19 -0.21 -0.04 2.70 2.66 1amlA19 SER 8 H -0.02 0.14 0.07 -0.55 8.46 8.11 1amlA19 SER 8 HA -0.02 0.14 0.81 -0.75 4.49 4.66 1amlA19 SER 8 HB2 -0.00 0.03 0.24 -0.04 3.95 4.17 1amlA19 SER 8 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 1amlA19 GLY 9 H 0.04 0.31 -0.09 -0.55 8.43 8.13 1amlA19 GLY 9 HA2 0.05 0.19 0.71 -0.51 4.01 4.45 1amlA19 GLY 9 HA3 0.06 0.03 0.31 -0.51 4.01 3.90 1amlA19 TYR 10 H 0.12 0.14 -0.08 -0.55 8.29 7.92 1amlA19 TYR 10 HA 0.03 0.21 0.80 -0.75 4.56 4.86 1amlA19 TYR 10 HB2 -0.03 0.14 -0.12 -0.04 3.06 3.01 1amlA19 TYR 10 HB3 -0.02 -0.01 0.20 -0.04 2.98 3.11 1amlA19 TYR 10 HD2 -0.02 0.19 0.19 -0.04 7.15 7.48 1amlA19 TYR 10 HE2 0.13 0.10 0.10 -0.04 6.85 7.13 1amlA19 GLU 11 H -0.08 0.10 0.21 -0.55 8.60 8.29 1amlA19 GLU 11 HA -0.02 -0.06 0.37 -0.75 4.29 3.82 1amlA19 GLU 11 HB2 -0.03 0.33 0.28 -0.04 2.09 2.62 1amlA19 GLU 11 HB3 -0.02 0.02 0.18 -0.04 1.99 2.12 1amlA19 GLU 11 HG2 0.03 0.06 -0.06 -0.04 2.34 2.33 1amlA19 GLU 11 HG3 0.07 -0.19 -0.28 -0.04 2.34 1.90 1amlA19 VAL 12 H -0.54 -0.10 -0.41 -0.55 8.24 6.64 1amlA19 VAL 12 HA -0.16 0.29 0.77 -0.75 4.13 4.27 1amlA19 VAL 12 HB -0.17 -0.07 -0.00 -0.04 2.12 1.84 1amlA19 VAL 12 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 1amlA19 VAL 12 HG23 -0.06 0.05 -0.12 -0.04 0.95 0.78 1amlA19 HIS 13 H -0.75 -0.18 0.11 -0.55 8.41 7.06 1amlA19 HIS 13 HA -0.06 0.35 0.91 -0.75 4.63 5.07 1amlA19 HIS 13 HB2 -0.18 -0.05 0.12 -0.04 3.26 3.10 1amlA19 HIS 13 HB3 0.17 0.04 -0.03 -0.04 3.20 3.34 1amlA19 HIS 13 HD2 0.06 -0.01 0.02 -0.04 6.97 6.99 1amlA19 HIS 13 HE1 0.02 0.04 -0.04 -0.04 7.75 7.73 1amlA19 HIS 14 H -0.29 -0.04 0.15 -0.55 8.41 7.69 1amlA19 HIS 14 HA 0.21 0.12 0.49 -0.75 4.63 4.69 1amlA19 HIS 14 HB2 0.43 -0.11 0.23 -0.04 3.26 3.77 1amlA19 HIS 14 HB3 0.16 0.10 0.00 -0.04 3.20 3.42 1amlA19 HIS 14 HD2 0.12 0.04 0.01 -0.04 6.97 7.10 1amlA19 HIS 14 HE1 0.08 0.06 0.03 -0.04 7.75 7.87 1amlA19 GLN 15 H 0.03 0.02 -0.31 -0.55 8.47 7.66 1amlA19 GLN 15 HA 0.07 0.03 0.30 -0.75 4.36 4.00 1amlA19 GLN 15 HB2 -0.07 0.13 -0.19 -0.04 2.15 1.98 1amlA19 GLN 15 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 1amlA19 GLN 15 HG2 -0.05 -0.27 -0.17 -0.04 2.40 1.87 1amlA19 GLN 15 HG3 -0.03 0.19 0.10 -0.04 2.39 2.60 1amlA19 GLN 15 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 1amlA19 GLN 15 HE22 0.03 0.10 0.03 -0.04 7.69 7.80 1amlA19 LYS 16 H 0.03 0.11 -1.10 -0.55 8.42 6.91 1amlA19 LYS 16 HA 0.10 0.17 0.65 -0.75 4.32 4.48 1amlA19 LYS 16 HB2 0.07 0.05 0.04 -0.04 1.87 1.98 1amlA19 LYS 16 HB3 0.07 0.01 0.01 -0.04 1.79 1.85 1amlA19 LYS 16 HG2 -0.08 -0.14 -0.21 -0.04 1.46 0.98 1amlA19 LYS 16 HG3 -0.13 0.06 0.02 -0.04 1.46 1.37 1amlA19 LYS 16 HD2 -0.06 0.07 -0.29 -0.04 1.69 1.36 1amlA19 LYS 16 HD3 -0.10 -0.12 -0.43 -0.04 1.68 0.99 1amlA19 LYS 16 HE2 -0.13 0.02 -0.05 -0.04 2.99 2.78 1amlA19 LYS 16 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.83 1amlA19 LEU 17 H 0.09 0.32 0.10 -0.55 8.37 8.33 1amlA19 LEU 17 HA 0.11 0.09 0.44 -0.75 4.35 4.25 1amlA19 LEU 17 HB2 -0.10 -0.07 0.17 -0.04 1.64 1.60 1amlA19 LEU 17 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 1amlA19 LEU 17 HG 0.11 0.01 0.16 -0.04 1.64 1.88 1amlA19 LEU 17 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.02 1amlA19 LEU 17 HD23 0.13 0.02 0.02 -0.04 0.89 1.02 1amlA19 VAL 18 H -0.05 0.41 0.07 -0.55 8.24 8.13 1amlA19 VAL 18 HA 0.00 0.01 0.34 -0.75 4.13 3.72 1amlA19 VAL 18 HB 0.05 0.12 0.09 -0.04 2.12 2.34 1amlA19 VAL 18 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 1amlA19 VAL 18 HG23 -0.10 -0.01 0.03 -0.04 0.95 0.83 1amlA19 PHE 19 H 0.20 0.17 -0.22 -0.55 8.34 7.93 1amlA19 PHE 19 HA -0.01 -0.04 0.27 -0.75 4.62 4.10 1amlA19 PHE 19 HB2 -0.01 0.21 0.19 -0.04 3.15 3.50 1amlA19 PHE 19 HB3 0.00 0.08 0.03 -0.04 3.06 3.12 1amlA19 PHE 19 HD2 -0.07 -0.01 -0.04 -0.04 7.28 7.12 1amlA19 PHE 19 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 1amlA19 PHE 19 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.20 1amlA19 PHE 20 H 0.28 0.30 -0.88 -0.55 8.34 7.48 1amlA19 PHE 20 HA -0.06 -0.00 0.40 -0.75 4.62 4.21 1amlA19 PHE 20 HB2 0.05 0.27 0.27 -0.04 3.15 3.70 1amlA19 PHE 20 HB3 0.00 -0.09 0.17 -0.04 3.06 3.10 1amlA19 PHE 20 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 1amlA19 PHE 20 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1amlA19 PHE 20 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1amlA19 ALA 21 H 0.16 0.60 0.27 -0.55 8.40 8.88 1amlA19 ALA 21 HA 0.07 -0.11 0.41 -0.75 4.34 3.95 1amlA19 ALA 21 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1amlA19 GLU 22 H -0.03 0.53 -0.37 -0.55 8.60 8.19 1amlA19 GLU 22 HA -0.05 -0.04 0.37 -0.75 4.29 3.82 1amlA19 GLU 22 HB2 -0.21 0.18 0.00 -0.04 2.09 2.02 1amlA19 GLU 22 HB3 -0.11 -0.02 -0.01 -0.04 1.99 1.81 1amlA19 GLU 22 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.21 1amlA19 GLU 22 HG3 -0.00 -0.02 -0.26 -0.04 2.34 2.02 1amlA19 ASP 23 H -0.24 0.58 -0.24 -0.55 8.40 7.96 1amlA19 ASP 23 HA -0.18 0.08 0.73 -0.75 4.63 4.51 1amlA19 ASP 23 HB2 -0.62 0.19 0.17 -0.04 2.71 2.41 1amlA19 ASP 23 HB3 -0.33 -0.05 0.17 -0.04 2.70 2.45 1amlA19 VAL 24 H -0.04 0.29 -0.55 -0.55 8.24 7.39 1amlA19 VAL 24 HA 0.05 0.11 0.66 -0.75 4.13 4.20 1amlA19 VAL 24 HB 0.04 0.20 0.34 -0.04 2.12 2.67 1amlA19 VAL 24 HG13 0.04 -0.07 -0.12 -0.04 0.97 0.78 1amlA19 VAL 24 HG23 0.26 -0.04 -0.36 -0.04 0.95 0.76 1amlA19 GLY 25 H -0.01 0.22 0.14 -0.55 8.43 8.24 1amlA19 GLY 25 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 1amlA19 GLY 25 HA3 -0.01 0.22 0.67 -0.51 4.01 4.38 1amlA19 SER 26 H 0.01 0.01 0.08 -0.55 8.46 8.01 1amlA19 SER 26 HA 0.01 -0.10 0.37 -0.75 4.49 4.01 1amlA19 SER 26 HB2 0.00 0.02 -0.47 -0.04 3.95 3.46 1amlA19 SER 26 HB3 0.00 0.10 0.42 -0.04 3.93 4.41 1amlA19 ASN 27 H 0.01 0.04 0.04 -0.55 8.53 8.08 1amlA19 ASN 27 HA 0.01 0.19 0.40 -0.75 4.76 4.61 1amlA19 ASN 27 HB2 0.03 -0.06 0.06 -0.04 2.88 2.86 1amlA19 ASN 27 HB3 0.00 0.06 -0.02 -0.04 2.79 2.80 1amlA19 ASN 27 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.98 1amlA19 ASN 27 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 1amlA19 LYS 28 H 0.00 -0.13 -0.35 -0.55 8.42 7.39 1amlA19 LYS 28 HA 0.00 -0.14 0.32 -0.75 4.32 3.75 1amlA19 LYS 28 HB2 0.00 0.13 -0.49 -0.04 1.87 1.48 1amlA19 LYS 28 HB3 -0.00 0.14 0.16 -0.04 1.79 2.05 1amlA19 LYS 28 HG2 0.00 -0.26 0.13 -0.04 1.46 1.29 1amlA19 LYS 28 HG3 0.00 0.09 -0.00 -0.04 1.46 1.50 1amlA19 LYS 28 HD2 -0.00 0.12 -0.04 -0.04 1.69 1.73 1amlA19 LYS 28 HD3 -0.00 -0.17 0.02 -0.04 1.68 1.49 1amlA19 LYS 28 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.91 1amlA19 LYS 28 HE3 0.00 0.08 -0.01 -0.04 2.99 3.01 1amlA19 GLY 29 H -0.00 -0.01 0.16 -0.55 8.43 8.03 1amlA19 GLY 29 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1amlA19 GLY 29 HA3 -0.01 0.39 0.85 -0.51 4.01 4.73 1amlA19 ALA 30 H -0.00 -0.00 0.04 -0.55 8.40 7.89 1amlA19 ALA 30 HA -0.00 0.25 0.50 -0.75 4.34 4.34 1amlA19 ALA 30 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1amlA19 ILE 31 H 0.00 0.13 0.13 -0.55 8.25 7.96 1amlA19 ILE 31 HA 0.00 0.18 0.48 -0.75 4.18 4.09 1amlA19 ILE 31 HB 0.00 0.04 -0.02 -0.04 1.89 1.87 1amlA19 ILE 31 HG12 0.00 0.10 0.05 -0.04 1.49 1.60 1amlA19 ILE 31 HG13 0.00 -0.08 0.10 -0.04 1.21 1.19 1amlA19 ILE 31 HG23 0.00 0.03 0.08 -0.04 0.93 1.00 1amlA19 ILE 31 HD13 0.00 -0.02 0.08 -0.04 0.88 0.90 1amlA19 ILE 32 H -0.00 -0.12 -0.45 -0.55 8.25 7.13 1amlA19 ILE 32 HA -0.00 0.19 0.60 -0.75 4.18 4.22 1amlA19 ILE 32 HB -0.00 -0.22 0.05 -0.04 1.89 1.68 1amlA19 ILE 32 HG12 -0.00 0.10 -0.01 -0.04 1.49 1.53 1amlA19 ILE 32 HG13 -0.00 0.09 -0.03 -0.04 1.21 1.22 1amlA19 ILE 32 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.81 1amlA19 ILE 32 HD13 0.00 -0.06 -0.08 -0.04 0.88 0.70 1amlA19 GLY 33 H -0.00 -0.04 -0.59 -0.55 8.43 7.25 1amlA19 GLY 33 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 1amlA19 GLY 33 HA3 -0.01 0.26 0.36 -0.51 4.01 4.10 1amlA19 LEU 34 H -0.00 -0.02 -0.92 -0.55 8.37 6.88 1amlA19 LEU 34 HA -0.00 0.16 0.63 -0.75 4.35 4.38 1amlA19 LEU 34 HB2 0.00 0.07 0.03 -0.04 1.64 1.69 1amlA19 LEU 34 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1amlA19 LEU 34 HG 0.00 0.00 -0.34 -0.04 1.64 1.26 1amlA19 LEU 34 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.90 1amlA19 LEU 34 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1amlA19 MET 35 H -0.00 0.30 -0.05 -0.55 8.47 8.17 1amlA19 MET 35 HA -0.00 0.04 0.42 -0.75 4.52 4.22 1amlA19 MET 35 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1amlA19 MET 35 HB3 -0.00 0.06 0.18 -0.04 2.03 2.23 1amlA19 MET 35 HG2 -0.00 0.03 0.15 -0.04 2.63 2.78 1amlA19 MET 35 HG3 -0.00 -0.00 -0.25 -0.04 2.56 2.27 1amlA19 MET 35 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 1amlA19 VAL 36 H -0.00 0.40 -0.39 -0.55 8.24 7.69 1amlA19 VAL 36 HA -0.00 0.07 0.50 -0.75 4.13 3.94 1amlA19 VAL 36 HB -0.00 0.17 0.06 -0.04 2.12 2.30 1amlA19 VAL 36 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1amlA19 VAL 36 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.85 1amlA19 GLY 37 H -0.00 0.24 -1.03 -0.55 8.43 7.10 1amlA19 GLY 37 HA2 -0.00 0.14 0.71 -0.51 4.01 4.35 1amlA19 GLY 37 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1amlA19 GLY 38 H -0.00 0.15 -0.00 -0.55 8.43 8.03 1amlA19 GLY 38 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 1amlA19 GLY 38 HA3 -0.00 0.07 0.40 -0.51 4.01 3.96 1amlA19 VAL 39 H -0.00 0.18 0.14 -0.55 8.24 8.01 1amlA19 VAL 39 HA -0.00 0.25 0.91 -0.75 4.13 4.54 1amlA19 VAL 39 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 1amlA19 VAL 39 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1amlA19 VAL 39 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 1amlA19 VAL 40 H -0.00 -0.02 -0.03 -0.55 8.24 7.64 1amlA19 VAL 40 HA -0.00 0.08 0.19 -0.75 4.13 3.64 1amlA19 VAL 40 HB -0.00 0.02 0.02 -0.04 2.12 2.12 1amlA19 VAL 40 HG13 -0.00 0.01 0.03 -0.04 0.97 0.96 1amlA19 VAL 40 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94