============================================================================= 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 12.647 7.416 3.442 -99.200 -91.000 HIS 6 0.900 18.072 4.250 8.194 -99.200 -91.000 TYR 10 0.840 26.173 -5.845 4.883 -99.200 -91.000 HIS 13 0.900 30.534 -0.372 5.819 -99.200 -91.000 HIS 14 0.900 28.707 -6.518 0.294 -99.200 -91.000 PHE 19 1.000 24.747 3.365 -7.535 -99.200 -91.000 PHE 20 1.000 33.638 5.033 -5.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA14 ASP 1 HA -0.02 -0.05 0.16 -0.75 4.63 3.97 1amlA14 ASP 1 HB2 -0.10 -0.00 -0.04 -0.04 2.71 2.53 1amlA14 ASP 1 HB3 -0.09 0.03 -0.06 -0.04 2.70 2.54 1amlA14 ALA 2 H -0.07 0.10 0.08 -0.55 8.40 7.96 1amlA14 ALA 2 HA 0.01 0.08 0.64 -0.75 4.34 4.32 1amlA14 ALA 2 HB3 -0.30 0.01 0.14 -0.04 1.41 1.22 1amlA14 GLU 3 H 0.01 0.22 0.21 -0.55 8.60 8.48 1amlA14 GLU 3 HA -0.10 0.23 0.79 -0.75 4.29 4.46 1amlA14 GLU 3 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 1amlA14 GLU 3 HB3 -0.03 0.09 -0.06 -0.04 1.99 1.95 1amlA14 GLU 3 HG2 0.10 -0.03 -0.24 -0.04 2.34 2.12 1amlA14 GLU 3 HG3 0.05 -0.01 -0.06 -0.04 2.34 2.28 1amlA14 PHE 4 H -0.33 -0.02 -0.05 -0.55 8.34 7.39 1amlA14 PHE 4 HA 0.12 0.20 0.69 -0.75 4.62 4.88 1amlA14 PHE 4 HB2 -0.02 0.04 0.06 -0.04 3.15 3.20 1amlA14 PHE 4 HB3 0.01 0.00 0.07 -0.04 3.06 3.11 1amlA14 PHE 4 HD2 -0.04 0.01 -0.22 -0.04 7.28 6.99 1amlA14 PHE 4 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 1amlA14 PHE 4 HZ -0.02 0.03 0.01 -0.04 7.32 7.29 1amlA14 ARG 5 H -1.37 -0.01 -0.18 -0.55 8.46 6.35 1amlA14 ARG 5 HA -0.16 0.14 0.55 -0.75 4.34 4.11 1amlA14 ARG 5 HB2 -0.17 0.02 0.06 -0.04 1.90 1.77 1amlA14 ARG 5 HB3 -0.53 -0.03 0.06 -0.04 1.80 1.26 1amlA14 ARG 5 HG2 -0.55 0.01 -0.00 -0.04 1.67 1.09 1amlA14 ARG 5 HG3 -0.26 0.01 0.12 -0.04 1.67 1.50 1amlA14 ARG 5 HD2 -1.06 -0.10 0.03 -0.04 3.22 2.05 1amlA14 ARG 5 HD3 -0.31 0.03 0.06 -0.04 3.22 2.96 1amlA14 HIS 6 H -0.80 0.48 0.04 -0.55 8.41 7.58 1amlA14 HIS 6 HA -0.06 0.10 0.88 -0.75 4.63 4.79 1amlA14 HIS 6 HB2 -0.03 0.02 -0.01 -0.04 3.26 3.21 1amlA14 HIS 6 HB3 -0.06 0.02 -0.14 -0.04 3.20 2.98 1amlA14 HIS 6 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 1amlA14 HIS 6 HE1 0.05 -0.06 0.11 -0.04 7.75 7.80 1amlA14 ASP 7 H 0.06 0.07 0.08 -0.55 8.40 8.07 1amlA14 ASP 7 HA 0.04 0.20 0.60 -0.75 4.63 4.71 1amlA14 ASP 7 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1amlA14 ASP 7 HB3 0.02 0.06 0.05 -0.04 2.70 2.78 1amlA14 SER 8 H 0.05 0.14 0.03 -0.55 8.46 8.13 1amlA14 SER 8 HA 0.06 0.24 0.85 -0.75 4.49 4.89 1amlA14 SER 8 HB2 0.05 0.07 -0.02 -0.04 3.95 4.01 1amlA14 SER 8 HB3 0.04 -0.03 0.15 -0.04 3.93 4.05 1amlA14 GLY 9 H 0.07 0.13 -0.24 -0.55 8.43 7.85 1amlA14 GLY 9 HA2 0.06 0.24 0.83 -0.51 4.01 4.63 1amlA14 GLY 9 HA3 0.07 -0.03 0.29 -0.51 4.01 3.83 1amlA14 TYR 10 H 0.13 0.13 0.06 -0.55 8.29 8.07 1amlA14 TYR 10 HA 0.03 0.17 0.56 -0.75 4.56 4.57 1amlA14 TYR 10 HB2 0.01 0.14 -0.31 -0.04 3.06 2.86 1amlA14 TYR 10 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 1amlA14 TYR 10 HD2 0.01 0.13 0.12 -0.04 7.15 7.37 1amlA14 TYR 10 HE2 0.11 0.05 0.01 -0.04 6.85 6.98 1amlA14 GLU 11 H -0.31 0.21 0.12 -0.55 8.60 8.07 1amlA14 GLU 11 HA -0.11 -0.02 0.37 -0.75 4.29 3.77 1amlA14 GLU 11 HB2 -0.02 0.29 0.22 -0.04 2.09 2.55 1amlA14 GLU 11 HB3 -0.04 0.03 0.18 -0.04 1.99 2.13 1amlA14 GLU 11 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1amlA14 GLU 11 HG3 0.07 -0.20 -0.53 -0.04 2.34 1.63 1amlA14 VAL 12 H -0.32 -0.04 -0.72 -0.55 8.24 6.62 1amlA14 VAL 12 HA -0.10 0.26 0.86 -0.75 4.13 4.39 1amlA14 VAL 12 HB -0.06 -0.02 -0.07 -0.04 2.12 1.92 1amlA14 VAL 12 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1amlA14 VAL 12 HG23 -0.06 0.06 -0.09 -0.04 0.95 0.82 1amlA14 HIS 13 H -0.55 -0.07 -0.09 -0.55 8.41 7.17 1amlA14 HIS 13 HA -0.14 0.25 0.83 -0.75 4.63 4.82 1amlA14 HIS 13 HB2 -0.09 -0.01 -0.05 -0.04 3.26 3.08 1amlA14 HIS 13 HB3 0.03 0.03 0.24 -0.04 3.20 3.45 1amlA14 HIS 13 HD2 0.03 -0.00 0.05 -0.04 6.97 7.00 1amlA14 HIS 13 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 1amlA14 HIS 14 H -0.16 0.01 -0.21 -0.55 8.41 7.51 1amlA14 HIS 14 HA -0.02 0.17 0.48 -0.75 4.63 4.50 1amlA14 HIS 14 HB2 -0.22 0.01 -0.41 -0.04 3.26 2.61 1amlA14 HIS 14 HB3 -0.02 -0.00 -0.06 -0.04 3.20 3.07 1amlA14 HIS 14 HD2 0.07 -0.05 -0.01 -0.04 6.97 6.93 1amlA14 HIS 14 HE1 0.12 0.04 0.03 -0.04 7.75 7.89 1amlA14 GLN 15 H -0.04 0.10 0.01 -0.55 8.47 7.99 1amlA14 GLN 15 HA 0.09 0.12 0.51 -0.75 4.36 4.34 1amlA14 GLN 15 HB2 -0.06 0.12 0.03 -0.04 2.15 2.20 1amlA14 GLN 15 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 1amlA14 GLN 15 HG2 -0.06 -0.16 0.09 -0.04 2.40 2.22 1amlA14 GLN 15 HG3 -0.03 0.14 0.11 -0.04 2.39 2.56 1amlA14 GLN 15 HE21 -0.01 -0.15 0.03 -0.04 6.97 6.80 1amlA14 GLN 15 HE22 0.02 0.10 -0.05 -0.04 7.69 7.72 1amlA14 LYS 16 H -0.07 -0.05 -0.22 -0.55 8.42 7.53 1amlA14 LYS 16 HA 0.01 0.17 0.39 -0.75 4.32 4.14 1amlA14 LYS 16 HB2 -0.15 -0.03 -0.07 -0.04 1.87 1.58 1amlA14 LYS 16 HB3 -0.09 0.08 0.01 -0.04 1.79 1.74 1amlA14 LYS 16 HG2 -0.11 -0.18 -0.02 -0.04 1.46 1.11 1amlA14 LYS 16 HG3 -0.11 0.13 0.01 -0.04 1.46 1.45 1amlA14 LYS 16 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 1amlA14 LYS 16 HD3 -0.13 -0.01 -0.11 -0.04 1.68 1.39 1amlA14 LYS 16 HE2 -0.10 0.04 0.00 -0.04 2.99 2.89 1amlA14 LYS 16 HE3 -0.09 0.01 0.00 -0.04 2.99 2.88 1amlA14 LEU 17 H -0.06 -0.04 -0.60 -0.55 8.37 7.13 1amlA14 LEU 17 HA -0.02 0.10 0.40 -0.75 4.35 4.07 1amlA14 LEU 17 HB2 -0.09 0.06 0.05 -0.04 1.64 1.62 1amlA14 LEU 17 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.51 1amlA14 LEU 17 HG -0.18 -0.16 -0.12 -0.04 1.64 1.14 1amlA14 LEU 17 HD13 -0.24 0.06 -0.10 -0.04 0.93 0.62 1amlA14 LEU 17 HD23 -0.25 -0.01 -0.21 -0.04 0.89 0.38 1amlA14 VAL 18 H 0.06 0.40 -0.05 -0.55 8.24 8.10 1amlA14 VAL 18 HA 0.07 0.04 0.34 -0.75 4.13 3.82 1amlA14 VAL 18 HB 0.14 0.03 0.23 -0.04 2.12 2.48 1amlA14 VAL 18 HG13 0.10 0.00 -0.10 -0.04 0.97 0.93 1amlA14 VAL 18 HG23 0.13 -0.00 0.06 -0.04 0.95 1.09 1amlA14 PHE 19 H 0.24 0.27 -0.04 -0.55 8.34 8.27 1amlA14 PHE 19 HA 0.03 -0.01 0.29 -0.75 4.62 4.18 1amlA14 PHE 19 HB2 0.03 0.23 0.16 -0.04 3.15 3.53 1amlA14 PHE 19 HB3 0.06 0.04 -0.04 -0.04 3.06 3.08 1amlA14 PHE 19 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 1amlA14 PHE 19 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1amlA14 PHE 19 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1amlA14 PHE 20 H 0.31 0.16 -1.02 -0.55 8.34 7.24 1amlA14 PHE 20 HA 0.03 -0.01 0.41 -0.75 4.62 4.30 1amlA14 PHE 20 HB2 0.03 0.24 0.21 -0.04 3.15 3.58 1amlA14 PHE 20 HB3 -0.00 -0.02 0.23 -0.04 3.06 3.23 1amlA14 PHE 20 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.22 1amlA14 PHE 20 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.29 1amlA14 PHE 20 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1amlA14 ALA 21 H 0.16 0.55 0.24 -0.55 8.40 8.80 1amlA14 ALA 21 HA -0.05 -0.14 0.32 -0.75 4.34 3.72 1amlA14 ALA 21 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 1amlA14 GLU 22 H -0.05 0.45 -0.46 -0.55 8.60 8.00 1amlA14 GLU 22 HA -0.10 0.00 0.37 -0.75 4.29 3.82 1amlA14 GLU 22 HB2 -0.29 0.16 0.03 -0.04 2.09 1.95 1amlA14 GLU 22 HB3 -0.19 -0.03 -0.01 -0.04 1.99 1.71 1amlA14 GLU 22 HG2 -0.05 -0.00 -0.06 -0.04 2.34 2.19 1amlA14 GLU 22 HG3 -0.03 -0.03 -0.29 -0.04 2.34 1.95 1amlA14 ASP 23 H -0.23 0.55 -0.11 -0.55 8.40 8.05 1amlA14 ASP 23 HA -0.19 0.05 0.62 -0.75 4.63 4.36 1amlA14 ASP 23 HB2 -0.24 0.17 0.21 -0.04 2.71 2.80 1amlA14 ASP 23 HB3 -0.20 -0.09 0.16 -0.04 2.70 2.52 1amlA14 VAL 24 H -0.19 0.42 -0.81 -0.55 8.24 7.11 1amlA14 VAL 24 HA -0.22 0.07 0.87 -0.75 4.13 4.10 1amlA14 VAL 24 HB -0.22 0.18 0.07 -0.04 2.12 2.11 1amlA14 VAL 24 HG13 -0.12 -0.08 -0.08 -0.04 0.97 0.65 1amlA14 VAL 24 HG23 -0.65 0.01 -0.13 -0.04 0.95 0.14 1amlA14 GLY 25 H -0.10 -0.00 0.14 -0.55 8.43 7.92 1amlA14 GLY 25 HA2 -0.06 0.27 0.84 -0.51 4.01 4.55 1amlA14 GLY 25 HA3 -0.06 0.00 0.30 -0.51 4.01 3.74 1amlA14 SER 26 H -0.06 -0.06 0.01 -0.55 8.46 7.80 1amlA14 SER 26 HA -0.03 0.05 0.27 -0.75 4.49 4.03 1amlA14 SER 26 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 1amlA14 SER 26 HB3 -0.02 0.15 0.21 -0.04 3.93 4.23 1amlA14 ASN 27 H -0.04 0.11 0.03 -0.55 8.53 8.09 1amlA14 ASN 27 HA -0.01 0.09 0.39 -0.75 4.76 4.47 1amlA14 ASN 27 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 1amlA14 ASN 27 HB3 0.05 -0.09 0.13 -0.04 2.79 2.83 1amlA14 ASN 27 HD21 0.23 -0.09 0.02 -0.04 7.03 7.16 1amlA14 ASN 27 HD22 0.05 0.09 0.01 -0.04 7.74 7.85 1amlA14 LYS 28 H 0.02 -0.01 -0.08 -0.55 8.42 7.80 1amlA14 LYS 28 HA 0.01 0.17 0.36 -0.75 4.32 4.10 1amlA14 LYS 28 HB2 0.01 0.35 -0.02 -0.04 1.87 2.17 1amlA14 LYS 28 HB3 0.02 -0.30 -0.03 -0.04 1.79 1.45 1amlA14 LYS 28 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.21 1amlA14 LYS 28 HG3 0.01 0.05 0.02 -0.04 1.46 1.49 1amlA14 LYS 28 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1amlA14 LYS 28 HD3 0.01 0.05 0.00 -0.04 1.68 1.70 1amlA14 LYS 28 HE2 0.01 -0.08 -0.11 -0.04 2.99 2.77 1amlA14 LYS 28 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1amlA14 GLY 29 H 0.02 0.08 0.03 -0.55 8.43 8.02 1amlA14 GLY 29 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1amlA14 GLY 29 HA3 0.01 0.23 0.55 -0.51 4.01 4.29 1amlA14 ALA 30 H 0.03 0.04 0.18 -0.55 8.40 8.10 1amlA14 ALA 30 HA 0.01 0.33 0.97 -0.75 4.34 4.90 1amlA14 ALA 30 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1amlA14 ILE 31 H 0.02 0.09 0.17 -0.55 8.25 7.97 1amlA14 ILE 31 HA -0.03 0.13 0.34 -0.75 4.18 3.86 1amlA14 ILE 31 HB -0.01 0.01 -0.00 -0.04 1.89 1.84 1amlA14 ILE 31 HG12 -0.14 0.11 0.05 -0.04 1.49 1.47 1amlA14 ILE 31 HG13 -0.01 -0.06 0.14 -0.04 1.21 1.24 1amlA14 ILE 31 HG23 -0.13 0.02 0.05 -0.04 0.93 0.83 1amlA14 ILE 31 HD13 0.15 0.01 0.06 -0.04 0.88 1.06 1amlA14 ILE 32 H 0.00 -0.09 -0.86 -0.55 8.25 6.76 1amlA14 ILE 32 HA -0.01 0.11 0.51 -0.75 4.18 4.04 1amlA14 ILE 32 HB 0.00 0.07 -0.01 -0.04 1.89 1.91 1amlA14 ILE 32 HG12 0.01 -0.12 -0.24 -0.04 1.49 1.10 1amlA14 ILE 32 HG13 0.01 0.11 -0.33 -0.04 1.21 0.96 1amlA14 ILE 32 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 1amlA14 ILE 32 HD13 0.01 0.02 -0.03 -0.04 0.88 0.85 1amlA14 GLY 33 H 0.01 0.15 -0.16 -0.55 8.43 7.88 1amlA14 GLY 33 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1amlA14 GLY 33 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 1amlA14 LEU 34 H 0.00 0.13 -0.98 -0.55 8.37 6.98 1amlA14 LEU 34 HA 0.01 0.09 0.42 -0.75 4.35 4.11 1amlA14 LEU 34 HB2 -0.00 0.17 0.10 -0.04 1.64 1.87 1amlA14 LEU 34 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.57 1amlA14 LEU 34 HG -0.01 0.11 -0.11 -0.04 1.64 1.59 1amlA14 LEU 34 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1amlA14 LEU 34 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 1amlA14 MET 35 H 0.02 0.29 -0.03 -0.55 8.47 8.20 1amlA14 MET 35 HA 0.06 0.01 0.43 -0.75 4.52 4.26 1amlA14 MET 35 HB2 0.08 -0.02 0.09 -0.04 2.15 2.26 1amlA14 MET 35 HB3 0.06 -0.01 0.17 -0.04 2.03 2.20 1amlA14 MET 35 HG2 0.02 0.23 0.16 -0.04 2.63 2.99 1amlA14 MET 35 HG3 0.03 -0.00 -0.22 -0.04 2.56 2.33 1amlA14 MET 35 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 1amlA14 VAL 36 H 0.02 0.30 -0.40 -0.55 8.24 7.61 1amlA14 VAL 36 HA 0.01 0.16 0.61 -0.75 4.13 4.16 1amlA14 VAL 36 HB 0.01 0.00 0.02 -0.04 2.12 2.11 1amlA14 VAL 36 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 1amlA14 VAL 36 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 1amlA14 GLY 37 H 0.01 0.28 -0.87 -0.55 8.43 7.31 1amlA14 GLY 37 HA2 0.01 0.07 0.57 -0.51 4.01 4.14 1amlA14 GLY 37 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1amlA14 GLY 38 H 0.01 0.08 -0.12 -0.55 8.43 7.86 1amlA14 GLY 38 HA2 0.00 0.23 0.68 -0.51 4.01 4.41 1amlA14 GLY 38 HA3 0.00 -0.08 0.33 -0.51 4.01 3.75 1amlA14 VAL 39 H -0.00 0.16 0.05 -0.55 8.24 7.90 1amlA14 VAL 39 HA -0.00 0.23 0.88 -0.75 4.13 4.49 1amlA14 VAL 39 HB -0.00 -0.00 0.18 -0.04 2.12 2.25 1amlA14 VAL 39 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.79 1amlA14 VAL 39 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 1amlA14 VAL 40 H -0.00 0.05 -0.30 -0.55 8.24 7.44 1amlA14 VAL 40 HA -0.02 0.05 0.18 -0.75 4.13 3.58 1amlA14 VAL 40 HB -0.02 0.25 0.26 -0.04 2.12 2.56 1amlA14 VAL 40 HG13 -0.07 -0.01 0.04 -0.04 0.97 0.88 1amlA14 VAL 40 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69