============================================================================= 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 23.769 -2.865 12.226 -99.200 -91.000 HIS 6 0.900 24.471 -9.285 2.322 -99.200 -91.000 TYR 10 0.840 17.711 7.219 0.807 -99.200 -91.000 HIS 13 0.900 20.681 11.588 -2.076 -99.200 -91.000 HIS 14 0.900 24.561 2.781 0.774 -99.200 -91.000 PHE 19 1.000 26.514 2.840 -11.077 -99.200 -91.000 PHE 20 1.000 33.230 8.765 -7.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA12 ASP 1 HA -0.02 -0.07 0.22 -0.75 4.63 4.01 1amlA12 ASP 1 HB2 -0.08 -0.08 0.06 -0.04 2.71 2.57 1amlA12 ASP 1 HB3 -0.11 0.10 -0.05 -0.04 2.70 2.59 1amlA12 ALA 2 H 0.01 0.08 0.09 -0.55 8.40 8.03 1amlA12 ALA 2 HA 0.10 -0.05 0.40 -0.75 4.34 4.03 1amlA12 ALA 2 HB3 0.17 0.02 0.11 -0.04 1.41 1.67 1amlA12 GLU 3 H 0.06 0.04 0.19 -0.55 8.60 8.34 1amlA12 GLU 3 HA -0.19 0.23 0.78 -0.75 4.29 4.35 1amlA12 GLU 3 HB2 -0.00 0.11 -0.04 -0.04 2.09 2.12 1amlA12 GLU 3 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 1amlA12 GLU 3 HG2 -0.05 0.05 0.05 -0.04 2.34 2.35 1amlA12 GLU 3 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 1amlA12 PHE 4 H -0.20 -0.01 -0.02 -0.55 8.34 7.56 1amlA12 PHE 4 HA 0.03 0.04 0.45 -0.75 4.62 4.39 1amlA12 PHE 4 HB2 0.02 0.00 0.06 -0.04 3.15 3.20 1amlA12 PHE 4 HB3 0.02 -0.04 0.10 -0.04 3.06 3.10 1amlA12 PHE 4 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.05 1amlA12 PHE 4 HE2 0.01 0.00 -0.04 -0.04 7.38 7.30 1amlA12 PHE 4 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1amlA12 ARG 5 H 0.21 0.04 0.08 -0.55 8.46 8.24 1amlA12 ARG 5 HA 0.14 -0.06 0.39 -0.75 4.34 4.05 1amlA12 ARG 5 HB2 0.23 0.04 -0.59 -0.04 1.90 1.53 1amlA12 ARG 5 HB3 0.05 0.06 -0.03 -0.04 1.80 1.84 1amlA12 ARG 5 HG2 0.14 0.03 -0.05 -0.04 1.67 1.75 1amlA12 ARG 5 HG3 0.13 -0.03 0.04 -0.04 1.67 1.78 1amlA12 ARG 5 HD2 0.40 -0.11 -0.14 -0.04 3.22 3.33 1amlA12 ARG 5 HD3 0.34 0.02 -0.10 -0.04 3.22 3.44 1amlA12 HIS 6 H 0.20 0.04 0.08 -0.55 8.41 8.19 1amlA12 HIS 6 HA -0.00 0.00 0.33 -0.75 4.63 4.21 1amlA12 HIS 6 HB2 0.01 -0.06 0.19 -0.04 3.26 3.36 1amlA12 HIS 6 HB3 0.00 0.04 0.09 -0.04 3.20 3.28 1amlA12 HIS 6 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1amlA12 HIS 6 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1amlA12 ASP 7 H -0.10 0.09 0.18 -0.55 8.40 8.03 1amlA12 ASP 7 HA -0.02 0.11 0.65 -0.75 4.63 4.62 1amlA12 ASP 7 HB2 -0.10 0.33 -0.20 -0.04 2.71 2.70 1amlA12 ASP 7 HB3 -0.10 -0.11 0.06 -0.04 2.70 2.51 1amlA12 SER 8 H -0.03 0.24 0.06 -0.55 8.46 8.18 1amlA12 SER 8 HA 0.08 0.06 0.74 -0.75 4.49 4.61 1amlA12 SER 8 HB2 0.08 0.12 0.02 -0.04 3.95 4.13 1amlA12 SER 8 HB3 0.02 0.06 -0.01 -0.04 3.93 3.95 1amlA12 GLY 9 H 0.13 0.15 0.08 -0.55 8.43 8.24 1amlA12 GLY 9 HA2 -0.21 0.14 0.38 -0.51 4.01 3.80 1amlA12 GLY 9 HA3 -0.84 -0.04 0.34 -0.51 4.01 2.96 1amlA12 TYR 10 H 0.26 -0.01 -0.30 -0.55 8.29 7.69 1amlA12 TYR 10 HA -0.02 0.31 0.66 -0.75 4.56 4.76 1amlA12 TYR 10 HB2 -0.02 0.20 -0.17 -0.04 3.06 3.04 1amlA12 TYR 10 HB3 0.10 -0.42 0.20 -0.04 2.98 2.82 1amlA12 TYR 10 HD2 0.02 0.02 0.15 -0.04 7.15 7.30 1amlA12 TYR 10 HE2 -0.12 0.10 0.05 -0.04 6.85 6.84 1amlA12 GLU 11 H -0.57 -0.22 0.20 -0.55 8.60 7.46 1amlA12 GLU 11 HA -0.10 0.15 0.48 -0.75 4.29 4.07 1amlA12 GLU 11 HB2 -0.46 -0.07 -0.12 -0.04 2.09 1.40 1amlA12 GLU 11 HB3 -0.21 0.05 -0.03 -0.04 1.99 1.75 1amlA12 GLU 11 HG2 -0.06 0.02 0.25 -0.04 2.34 2.50 1amlA12 GLU 11 HG3 -0.05 0.09 -0.24 -0.04 2.34 2.10 1amlA12 VAL 12 H -1.05 -0.00 0.23 -0.55 8.24 6.86 1amlA12 VAL 12 HA -0.18 0.28 0.79 -0.75 4.13 4.27 1amlA12 VAL 12 HB -0.55 -0.07 0.18 -0.04 2.12 1.63 1amlA12 VAL 12 HG13 -0.30 0.03 -0.09 -0.04 0.97 0.57 1amlA12 VAL 12 HG23 -0.24 0.03 -0.03 -0.04 0.95 0.67 1amlA12 HIS 13 H 0.01 -0.11 0.16 -0.55 8.41 7.92 1amlA12 HIS 13 HA 0.08 0.30 0.85 -0.75 4.63 5.10 1amlA12 HIS 13 HB2 0.38 -0.08 0.16 -0.04 3.26 3.68 1amlA12 HIS 13 HB3 0.14 0.09 -0.03 -0.04 3.20 3.35 1amlA12 HIS 13 HD2 0.05 0.09 -0.05 -0.04 6.97 7.02 1amlA12 HIS 13 HE1 0.07 0.05 -0.01 -0.04 7.75 7.81 1amlA12 HIS 14 H 0.42 -0.03 0.06 -0.55 8.41 8.32 1amlA12 HIS 14 HA 0.11 0.13 0.28 -0.75 4.63 4.40 1amlA12 HIS 14 HB2 0.19 0.01 0.05 -0.04 3.26 3.47 1amlA12 HIS 14 HB3 0.06 0.08 -0.20 -0.04 3.20 3.10 1amlA12 HIS 14 HD2 0.06 0.02 0.09 -0.04 6.97 7.10 1amlA12 HIS 14 HE1 -0.02 0.08 0.07 -0.04 7.75 7.84 1amlA12 GLN 15 H 0.10 -0.03 -1.05 -0.55 8.47 6.94 1amlA12 GLN 15 HA -0.07 0.03 0.38 -0.75 4.36 3.95 1amlA12 GLN 15 HB2 0.08 0.07 -0.05 -0.04 2.15 2.22 1amlA12 GLN 15 HB3 0.02 0.03 -0.01 -0.04 2.02 2.01 1amlA12 GLN 15 HG2 -0.01 -0.20 -0.51 -0.04 2.40 1.64 1amlA12 GLN 15 HG3 -0.03 0.16 0.04 -0.04 2.39 2.51 1amlA12 GLN 15 HE21 -0.10 0.02 -0.11 -0.04 6.97 6.73 1amlA12 GLN 15 HE22 -0.10 0.05 -0.03 -0.04 7.69 7.56 1amlA12 LYS 16 H 0.12 0.22 -0.09 -0.55 8.42 8.12 1amlA12 LYS 16 HA 0.15 0.03 0.26 -0.75 4.32 4.00 1amlA12 LYS 16 HB2 0.08 0.05 0.07 -0.04 1.87 2.03 1amlA12 LYS 16 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1amlA12 LYS 16 HG2 0.13 0.07 0.17 -0.04 1.46 1.79 1amlA12 LYS 16 HG3 0.08 -0.00 0.08 -0.04 1.46 1.57 1amlA12 LYS 16 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1amlA12 LYS 16 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1amlA12 LYS 16 HE2 0.23 -0.05 -0.19 -0.04 2.99 2.94 1amlA12 LYS 16 HE3 0.12 0.04 0.01 -0.04 2.99 3.11 1amlA12 LEU 17 H 0.10 0.17 -1.00 -0.55 8.37 7.10 1amlA12 LEU 17 HA 0.10 0.08 0.47 -0.75 4.35 4.24 1amlA12 LEU 17 HB2 0.09 0.02 0.14 -0.04 1.64 1.85 1amlA12 LEU 17 HB3 0.12 -0.03 0.03 -0.04 1.64 1.73 1amlA12 LEU 17 HG 0.20 -0.00 -0.02 -0.04 1.64 1.77 1amlA12 LEU 17 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.01 1amlA12 LEU 17 HD23 0.06 0.01 -0.20 -0.04 0.89 0.71 1amlA12 VAL 18 H -0.04 0.46 0.14 -0.55 8.24 8.25 1amlA12 VAL 18 HA -0.01 -0.03 0.38 -0.75 4.13 3.72 1amlA12 VAL 18 HB -0.13 0.07 0.31 -0.04 2.12 2.33 1amlA12 VAL 18 HG13 -0.14 -0.02 -0.10 -0.04 0.97 0.67 1amlA12 VAL 18 HG23 -0.27 -0.01 0.05 -0.04 0.95 0.68 1amlA12 PHE 19 H 0.07 0.29 0.01 -0.55 8.34 8.16 1amlA12 PHE 19 HA 0.02 -0.02 0.26 -0.75 4.62 4.12 1amlA12 PHE 19 HB2 0.03 0.08 -0.11 -0.04 3.15 3.11 1amlA12 PHE 19 HB3 0.08 0.07 -0.15 -0.04 3.06 3.02 1amlA12 PHE 19 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.22 1amlA12 PHE 19 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1amlA12 PHE 19 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1amlA12 PHE 20 H 0.33 0.22 -1.02 -0.55 8.34 7.32 1amlA12 PHE 20 HA 0.05 0.00 0.40 -0.75 4.62 4.32 1amlA12 PHE 20 HB2 0.05 0.31 0.26 -0.04 3.15 3.73 1amlA12 PHE 20 HB3 0.04 -0.06 0.22 -0.04 3.06 3.22 1amlA12 PHE 20 HD2 0.01 -0.03 -0.01 -0.04 7.28 7.22 1amlA12 PHE 20 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 1amlA12 PHE 20 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1amlA12 ALA 21 H 0.19 0.60 0.27 -0.55 8.40 8.92 1amlA12 ALA 21 HA -0.01 -0.14 0.40 -0.75 4.34 3.83 1amlA12 ALA 21 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1amlA12 GLU 22 H 0.06 0.51 -0.38 -0.55 8.60 8.24 1amlA12 GLU 22 HA 0.01 -0.00 0.33 -0.75 4.29 3.87 1amlA12 GLU 22 HB2 0.14 0.14 -0.02 -0.04 2.09 2.31 1amlA12 GLU 22 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 1amlA12 GLU 22 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.20 1amlA12 GLU 22 HG3 -0.01 -0.02 -0.26 -0.04 2.34 2.00 1amlA12 ASP 23 H 0.06 0.53 -0.26 -0.55 8.40 8.18 1amlA12 ASP 23 HA -0.01 0.10 0.74 -0.75 4.63 4.71 1amlA12 ASP 23 HB2 0.08 0.20 0.17 -0.04 2.71 3.12 1amlA12 ASP 23 HB3 -0.05 -0.06 0.17 -0.04 2.70 2.72 1amlA12 VAL 24 H -0.10 0.31 -0.53 -0.55 8.24 7.36 1amlA12 VAL 24 HA -0.33 0.08 0.68 -0.75 4.13 3.81 1amlA12 VAL 24 HB -0.12 0.16 0.31 -0.04 2.12 2.43 1amlA12 VAL 24 HG13 -0.12 -0.12 -0.04 -0.04 0.97 0.66 1amlA12 VAL 24 HG23 -0.54 -0.03 -0.34 -0.04 0.95 0.00 1amlA12 GLY 25 H -0.07 0.22 0.06 -0.55 8.43 8.10 1amlA12 GLY 25 HA2 -0.04 0.06 0.31 -0.51 4.01 3.84 1amlA12 GLY 25 HA3 -0.05 0.17 0.69 -0.51 4.01 4.32 1amlA12 SER 26 H -0.04 0.08 -0.07 -0.55 8.46 7.88 1amlA12 SER 26 HA -0.01 0.08 0.37 -0.75 4.49 4.17 1amlA12 SER 26 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1amlA12 SER 26 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 1amlA12 ASN 27 H -0.02 0.05 0.09 -0.55 8.53 8.10 1amlA12 ASN 27 HA -0.00 0.08 0.38 -0.75 4.76 4.46 1amlA12 ASN 27 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 1amlA12 ASN 27 HB3 0.02 -0.19 0.16 -0.04 2.79 2.73 1amlA12 ASN 27 HD21 0.07 -0.08 -0.06 -0.04 7.03 6.92 1amlA12 ASN 27 HD22 0.06 0.01 -0.11 -0.04 7.74 7.66 1amlA12 LYS 28 H 0.02 -0.05 -0.10 -0.55 8.42 7.73 1amlA12 LYS 28 HA 0.02 -0.18 0.30 -0.75 4.32 3.71 1amlA12 LYS 28 HB2 0.01 0.28 -0.60 -0.04 1.87 1.52 1amlA12 LYS 28 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 1amlA12 LYS 28 HG2 0.01 -0.17 -0.00 -0.04 1.46 1.26 1amlA12 LYS 28 HG3 0.01 0.03 -0.06 -0.04 1.46 1.39 1amlA12 LYS 28 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 1amlA12 LYS 28 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 1amlA12 LYS 28 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1amlA12 LYS 28 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1amlA12 GLY 29 H 0.02 -0.11 -0.04 -0.55 8.43 7.76 1amlA12 GLY 29 HA2 0.02 0.29 0.66 -0.51 4.01 4.48 1amlA12 GLY 29 HA3 0.03 -0.07 0.30 -0.51 4.01 3.76 1amlA12 ALA 30 H 0.03 -0.04 0.05 -0.55 8.40 7.90 1amlA12 ALA 30 HA 0.02 0.33 0.88 -0.75 4.34 4.82 1amlA12 ALA 30 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1amlA12 ILE 31 H 0.04 0.19 0.15 -0.55 8.25 8.08 1amlA12 ILE 31 HA 0.04 0.17 0.48 -0.75 4.18 4.11 1amlA12 ILE 31 HB 0.04 0.01 0.17 -0.04 1.89 2.07 1amlA12 ILE 31 HG12 0.07 -0.02 0.01 -0.04 1.49 1.51 1amlA12 ILE 31 HG13 0.05 0.04 0.01 -0.04 1.21 1.27 1amlA12 ILE 31 HG23 0.05 0.01 -0.15 -0.04 0.93 0.79 1amlA12 ILE 31 HD13 0.05 0.00 0.02 -0.04 0.88 0.91 1amlA12 ILE 32 H 0.04 0.05 -0.02 -0.55 8.25 7.77 1amlA12 ILE 32 HA 0.03 0.13 0.32 -0.75 4.18 3.91 1amlA12 ILE 32 HB 0.04 -0.18 0.05 -0.04 1.89 1.76 1amlA12 ILE 32 HG12 0.07 0.11 0.02 -0.04 1.49 1.64 1amlA12 ILE 32 HG13 0.06 0.02 0.09 -0.04 1.21 1.34 1amlA12 ILE 32 HG23 0.03 0.04 -0.08 -0.04 0.93 0.88 1amlA12 ILE 32 HD13 0.05 -0.05 0.06 -0.04 0.88 0.90 1amlA12 GLY 33 H 0.03 -0.12 -0.28 -0.55 8.43 7.51 1amlA12 GLY 33 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 1amlA12 GLY 33 HA3 0.02 0.09 0.14 -0.51 4.01 3.75 1amlA12 LEU 34 H 0.03 0.22 -0.76 -0.55 8.37 7.31 1amlA12 LEU 34 HA 0.02 -0.02 0.36 -0.75 4.35 3.95 1amlA12 LEU 34 HB2 0.03 0.18 0.24 -0.04 1.64 2.05 1amlA12 LEU 34 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 1amlA12 LEU 34 HG 0.03 0.17 0.19 -0.04 1.64 1.98 1amlA12 LEU 34 HD13 0.04 -0.04 0.03 -0.04 0.93 0.92 1amlA12 LEU 34 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1amlA12 MET 35 H 0.03 0.35 0.06 -0.55 8.47 8.36 1amlA12 MET 35 HA 0.03 0.03 0.42 -0.75 4.52 4.25 1amlA12 MET 35 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1amlA12 MET 35 HB3 0.02 -0.04 0.12 -0.04 2.03 2.08 1amlA12 MET 35 HG2 0.01 0.14 0.12 -0.04 2.63 2.86 1amlA12 MET 35 HG3 0.01 0.05 -0.45 -0.04 2.56 2.12 1amlA12 MET 35 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1amlA12 VAL 36 H 0.02 0.34 -0.65 -0.55 8.24 7.39 1amlA12 VAL 36 HA 0.01 0.08 0.46 -0.75 4.13 3.93 1amlA12 VAL 36 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1amlA12 VAL 36 HG13 0.00 -0.00 0.04 -0.04 0.97 0.97 1amlA12 VAL 36 HG23 0.01 -0.08 -0.33 -0.04 0.95 0.50 1amlA12 GLY 37 H 0.01 0.22 -0.98 -0.55 8.43 7.14 1amlA12 GLY 37 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 1amlA12 GLY 37 HA3 0.01 -0.05 0.30 -0.51 4.01 3.76 1amlA12 GLY 38 H 0.02 0.26 0.18 -0.55 8.43 8.34 1amlA12 GLY 38 HA2 0.02 -0.01 0.39 -0.51 4.01 3.89 1amlA12 GLY 38 HA3 0.02 0.06 0.42 -0.51 4.01 3.99 1amlA12 VAL 39 H 0.01 0.06 -0.21 -0.55 8.24 7.55 1amlA12 VAL 39 HA 0.01 0.23 0.74 -0.75 4.13 4.35 1amlA12 VAL 39 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1amlA12 VAL 39 HG13 0.01 0.07 -0.17 -0.04 0.97 0.84 1amlA12 VAL 39 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 1amlA12 VAL 40 H 0.01 0.12 -0.45 -0.55 8.24 7.37 1amlA12 VAL 40 HA 0.01 0.15 0.23 -0.75 4.13 3.76 1amlA12 VAL 40 HB 0.01 0.20 -0.28 -0.04 2.12 2.00 1amlA12 VAL 40 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1amlA12 VAL 40 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94