============================================================================= 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 17.268 -5.845 -5.764 -99.200 -91.000 HIS 6 0.900 21.100 -4.481 5.506 -99.200 -91.000 TYR 10 0.840 23.612 6.467 11.723 -99.200 -91.000 HIS 13 0.900 28.233 10.985 9.904 -99.200 -91.000 HIS 14 0.900 26.398 2.696 5.691 -99.200 -91.000 PHE 19 1.000 23.891 9.013 -5.128 -99.200 -91.000 PHE 20 1.000 32.446 9.432 -3.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA5 ASP 1 HA -0.07 -0.12 0.23 -0.75 4.63 3.92 1amlA5 ASP 1 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 1amlA5 ASP 1 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1amlA5 ALA 2 H -0.15 0.02 0.08 -0.55 8.40 7.80 1amlA5 ALA 2 HA -0.26 0.09 0.43 -0.75 4.34 3.84 1amlA5 ALA 2 HB3 -0.82 -0.05 0.13 -0.04 1.41 0.63 1amlA5 GLU 3 H -0.90 0.02 0.15 -0.55 8.60 7.32 1amlA5 GLU 3 HA -0.19 0.20 0.63 -0.75 4.29 4.18 1amlA5 GLU 3 HB2 -0.10 0.08 -0.23 -0.04 2.09 1.81 1amlA5 GLU 3 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.90 1amlA5 GLU 3 HG2 -0.03 -0.04 0.16 -0.04 2.34 2.39 1amlA5 GLU 3 HG3 -0.06 0.07 0.12 -0.04 2.34 2.43 1amlA5 PHE 4 H -1.13 0.03 0.11 -0.55 8.34 6.80 1amlA5 PHE 4 HA 0.02 0.24 0.89 -0.75 4.62 5.02 1amlA5 PHE 4 HB2 0.01 -0.07 0.12 -0.04 3.15 3.17 1amlA5 PHE 4 HB3 0.01 0.05 0.00 -0.04 3.06 3.08 1amlA5 PHE 4 HD2 0.01 0.07 -0.23 -0.04 7.28 7.09 1amlA5 PHE 4 HE2 0.01 0.05 -0.00 -0.04 7.38 7.39 1amlA5 PHE 4 HZ 0.00 0.05 0.02 -0.04 7.32 7.34 1amlA5 ARG 5 H 0.23 0.07 0.12 -0.55 8.46 8.33 1amlA5 ARG 5 HA 0.12 -0.05 0.38 -0.75 4.34 4.04 1amlA5 ARG 5 HB2 0.43 0.04 -0.49 -0.04 1.90 1.84 1amlA5 ARG 5 HB3 0.18 -0.00 0.25 -0.04 1.80 2.18 1amlA5 ARG 5 HG2 0.12 0.01 -0.00 -0.04 1.67 1.76 1amlA5 ARG 5 HG3 0.09 -0.02 0.05 -0.04 1.67 1.75 1amlA5 ARG 5 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.19 1amlA5 ARG 5 HD3 0.25 0.00 -0.12 -0.04 3.22 3.31 1amlA5 HIS 6 H 0.09 0.00 0.05 -0.55 8.41 8.00 1amlA5 HIS 6 HA 0.02 -0.00 0.27 -0.75 4.63 4.16 1amlA5 HIS 6 HB2 0.03 -0.00 -0.59 -0.04 3.26 2.67 1amlA5 HIS 6 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 1amlA5 HIS 6 HD2 0.02 0.03 -0.05 -0.04 6.97 6.92 1amlA5 HIS 6 HE1 0.00 0.06 -0.00 -0.04 7.75 7.77 1amlA5 ASP 7 H -0.03 -0.07 0.07 -0.55 8.40 7.83 1amlA5 ASP 7 HA 0.00 0.24 0.59 -0.75 4.63 4.70 1amlA5 ASP 7 HB2 0.06 -0.03 -0.30 -0.04 2.71 2.40 1amlA5 ASP 7 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.64 1amlA5 SER 8 H -0.24 0.04 0.06 -0.55 8.46 7.79 1amlA5 SER 8 HA -0.18 -0.02 0.40 -0.75 4.49 3.93 1amlA5 SER 8 HB2 -0.08 0.03 -0.51 -0.04 3.95 3.35 1amlA5 SER 8 HB3 -0.11 0.09 -0.09 -0.04 3.93 3.78 1amlA5 GLY 9 H -0.43 0.09 0.05 -0.55 8.43 7.59 1amlA5 GLY 9 HA2 -0.30 0.09 0.48 -0.51 4.01 3.78 1amlA5 GLY 9 HA3 -0.62 -0.02 0.36 -0.51 4.01 3.22 1amlA5 TYR 10 H -0.31 -0.05 -0.09 -0.55 8.29 7.28 1amlA5 TYR 10 HA -0.04 0.32 0.85 -0.75 4.56 4.94 1amlA5 TYR 10 HB2 0.09 0.09 -0.05 -0.04 3.06 3.15 1amlA5 TYR 10 HB3 0.17 -0.05 0.01 -0.04 2.98 3.07 1amlA5 TYR 10 HD2 0.09 0.04 0.02 -0.04 7.15 7.27 1amlA5 TYR 10 HE2 0.11 0.03 0.01 -0.04 6.85 6.96 1amlA5 GLU 11 H -0.14 0.05 -0.14 -0.55 8.60 7.83 1amlA5 GLU 11 HA -0.14 0.15 0.47 -0.75 4.29 4.02 1amlA5 GLU 11 HB2 -0.73 -0.06 -0.04 -0.04 2.09 1.22 1amlA5 GLU 11 HB3 -0.26 0.04 0.10 -0.04 1.99 1.83 1amlA5 GLU 11 HG2 -0.17 0.10 0.24 -0.04 2.34 2.47 1amlA5 GLU 11 HG3 -0.30 0.04 -0.30 -0.04 2.34 1.74 1amlA5 VAL 12 H -0.32 0.23 0.11 -0.55 8.24 7.72 1amlA5 VAL 12 HA -0.14 0.11 0.40 -0.75 4.13 3.74 1amlA5 VAL 12 HB -0.05 -0.01 0.08 -0.04 2.12 2.10 1amlA5 VAL 12 HG13 -0.22 0.02 0.04 -0.04 0.97 0.77 1amlA5 VAL 12 HG23 -0.12 0.03 0.09 -0.04 0.95 0.91 1amlA5 HIS 13 H 0.32 0.00 -0.32 -0.55 8.41 7.87 1amlA5 HIS 13 HA 0.08 0.24 0.88 -0.75 4.63 5.07 1amlA5 HIS 13 HB2 0.28 -0.04 0.17 -0.04 3.26 3.63 1amlA5 HIS 13 HB3 0.07 0.06 0.15 -0.04 3.20 3.44 1amlA5 HIS 13 HD2 0.22 -0.04 -0.03 -0.04 6.97 7.08 1amlA5 HIS 13 HE1 0.01 0.03 -0.03 -0.04 7.75 7.73 1amlA5 HIS 14 H 0.11 0.26 -0.19 -0.55 8.41 8.05 1amlA5 HIS 14 HA 0.09 0.11 0.44 -0.75 4.63 4.51 1amlA5 HIS 14 HB2 0.22 0.14 -0.39 -0.04 3.26 3.18 1amlA5 HIS 14 HB3 0.08 -0.01 -0.11 -0.04 3.20 3.12 1amlA5 HIS 14 HD2 0.09 0.10 0.06 -0.04 6.97 7.18 1amlA5 HIS 14 HE1 0.03 0.06 0.02 -0.04 7.75 7.82 1amlA5 GLN 15 H 0.12 0.46 0.11 -0.55 8.47 8.62 1amlA5 GLN 15 HA 0.13 0.06 0.39 -0.75 4.36 4.18 1amlA5 GLN 15 HB2 0.01 0.06 0.00 -0.04 2.15 2.18 1amlA5 GLN 15 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 1amlA5 GLN 15 HG2 -0.01 0.19 0.14 -0.04 2.40 2.68 1amlA5 GLN 15 HG3 -0.03 0.07 0.02 -0.04 2.39 2.42 1amlA5 GLN 15 HE21 0.01 -0.09 -0.62 -0.04 6.97 6.24 1amlA5 GLN 15 HE22 -0.11 -0.16 -0.24 -0.04 7.69 7.14 1amlA5 LYS 16 H 0.06 -0.11 -0.62 -0.55 8.42 7.19 1amlA5 LYS 16 HA 0.07 0.19 0.60 -0.75 4.32 4.42 1amlA5 LYS 16 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1amlA5 LYS 16 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 1amlA5 LYS 16 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.30 1amlA5 LYS 16 HG3 -0.06 0.06 0.03 -0.04 1.46 1.45 1amlA5 LYS 16 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 1amlA5 LYS 16 HD3 -0.09 0.00 -0.14 -0.04 1.68 1.41 1amlA5 LYS 16 HE2 -0.08 0.00 -0.00 -0.04 2.99 2.87 1amlA5 LYS 16 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1amlA5 LEU 17 H 0.05 0.07 -0.13 -0.55 8.37 7.81 1amlA5 LEU 17 HA 0.02 0.09 0.42 -0.75 4.35 4.13 1amlA5 LEU 17 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 1amlA5 LEU 17 HB3 -0.05 0.04 0.07 -0.04 1.64 1.66 1amlA5 LEU 17 HG -0.09 -0.07 0.15 -0.04 1.64 1.60 1amlA5 LEU 17 HD13 -0.20 0.03 -0.01 -0.04 0.93 0.71 1amlA5 LEU 17 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1amlA5 VAL 18 H 0.14 0.38 -0.04 -0.55 8.24 8.17 1amlA5 VAL 18 HA 0.11 0.03 0.33 -0.75 4.13 3.85 1amlA5 VAL 18 HB 0.17 0.03 0.11 -0.04 2.12 2.39 1amlA5 VAL 18 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1amlA5 VAL 18 HG23 0.18 0.01 0.02 -0.04 0.95 1.11 1amlA5 PHE 19 H 0.26 0.25 -0.15 -0.55 8.34 8.14 1amlA5 PHE 19 HA 0.04 -0.00 0.30 -0.75 4.62 4.20 1amlA5 PHE 19 HB2 0.06 0.20 0.19 -0.04 3.15 3.56 1amlA5 PHE 19 HB3 0.11 0.09 0.00 -0.04 3.06 3.22 1amlA5 PHE 19 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1amlA5 PHE 19 HE2 -0.00 0.01 0.01 -0.04 7.38 7.35 1amlA5 PHE 19 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 1amlA5 PHE 20 H 0.38 0.26 -0.90 -0.55 8.34 7.52 1amlA5 PHE 20 HA 0.10 0.00 0.44 -0.75 4.62 4.41 1amlA5 PHE 20 HB2 0.08 0.16 0.26 -0.04 3.15 3.60 1amlA5 PHE 20 HB3 0.04 -0.08 0.16 -0.04 3.06 3.14 1amlA5 PHE 20 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.27 1amlA5 PHE 20 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 1amlA5 PHE 20 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.28 1amlA5 ALA 21 H 0.21 0.57 0.28 -0.55 8.40 8.91 1amlA5 ALA 21 HA 0.07 -0.10 0.40 -0.75 4.34 3.95 1amlA5 ALA 21 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 1amlA5 GLU 22 H -0.01 0.55 -0.40 -0.55 8.60 8.20 1amlA5 GLU 22 HA -0.06 -0.03 0.37 -0.75 4.29 3.82 1amlA5 GLU 22 HB2 -0.28 0.19 0.03 -0.04 2.09 1.99 1amlA5 GLU 22 HB3 -0.20 -0.01 -0.01 -0.04 1.99 1.73 1amlA5 GLU 22 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 1amlA5 GLU 22 HG3 -0.03 -0.01 -0.29 -0.04 2.34 1.96 1amlA5 ASP 23 H -0.15 0.55 -0.15 -0.55 8.40 8.10 1amlA5 ASP 23 HA -0.14 0.08 0.67 -0.75 4.63 4.50 1amlA5 ASP 23 HB2 -0.19 0.17 0.20 -0.04 2.71 2.84 1amlA5 ASP 23 HB3 -0.21 -0.05 0.16 -0.04 2.70 2.56 1amlA5 VAL 24 H -0.09 0.30 -0.68 -0.55 8.24 7.22 1amlA5 VAL 24 HA -0.11 0.10 0.72 -0.75 4.13 4.09 1amlA5 VAL 24 HB -0.01 0.22 0.31 -0.04 2.12 2.59 1amlA5 VAL 24 HG13 0.01 -0.06 -0.10 -0.04 0.97 0.78 1amlA5 VAL 24 HG23 -0.02 -0.04 -0.32 -0.04 0.95 0.52 1amlA5 GLY 25 H -0.03 0.30 0.14 -0.55 8.43 8.30 1amlA5 GLY 25 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1amlA5 GLY 25 HA3 -0.02 0.19 0.66 -0.51 4.01 4.32 1amlA5 SER 26 H -0.00 0.05 0.06 -0.55 8.46 8.03 1amlA5 SER 26 HA 0.01 -0.05 0.23 -0.75 4.49 3.93 1amlA5 SER 26 HB2 0.00 -0.05 -0.37 -0.04 3.95 3.50 1amlA5 SER 26 HB3 0.01 0.11 0.25 -0.04 3.93 4.26 1amlA5 ASN 27 H 0.02 -0.00 -0.20 -0.55 8.53 7.79 1amlA5 ASN 27 HA 0.01 0.20 0.41 -0.75 4.76 4.62 1amlA5 ASN 27 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 1amlA5 ASN 27 HB3 0.03 -0.12 0.11 -0.04 2.79 2.77 1amlA5 ASN 27 HD21 -0.01 0.17 -0.10 -0.04 7.03 7.05 1amlA5 ASN 27 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1amlA5 LYS 28 H 0.03 0.14 0.04 -0.55 8.42 8.07 1amlA5 LYS 28 HA 0.02 0.19 0.94 -0.75 4.32 4.71 1amlA5 LYS 28 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 1amlA5 LYS 28 HB3 0.02 -0.13 0.02 -0.04 1.79 1.66 1amlA5 LYS 28 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 1amlA5 LYS 28 HG3 0.02 0.11 -0.41 -0.04 1.46 1.14 1amlA5 LYS 28 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1amlA5 LYS 28 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1amlA5 LYS 28 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1amlA5 LYS 28 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1amlA5 GLY 29 H 0.01 0.18 0.06 -0.55 8.43 8.13 1amlA5 GLY 29 HA2 0.02 0.10 0.53 -0.51 4.01 4.14 1amlA5 GLY 29 HA3 0.02 0.12 0.25 -0.51 4.01 3.89 1amlA5 ALA 30 H 0.01 -0.04 0.08 -0.55 8.40 7.91 1amlA5 ALA 30 HA 0.01 0.37 0.86 -0.75 4.34 4.83 1amlA5 ALA 30 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 1amlA5 ILE 31 H 0.01 0.11 0.14 -0.55 8.25 7.96 1amlA5 ILE 31 HA 0.01 0.16 0.40 -0.75 4.18 3.99 1amlA5 ILE 31 HB 0.01 -0.05 0.11 -0.04 1.89 1.91 1amlA5 ILE 31 HG12 0.01 0.10 0.07 -0.04 1.49 1.63 1amlA5 ILE 31 HG13 0.01 -0.02 0.14 -0.04 1.21 1.30 1amlA5 ILE 31 HG23 0.01 0.04 0.01 -0.04 0.93 0.94 1amlA5 ILE 31 HD13 0.01 -0.01 0.11 -0.04 0.88 0.94 1amlA5 ILE 32 H 0.01 0.04 -0.11 -0.55 8.25 7.65 1amlA5 ILE 32 HA 0.01 0.14 0.46 -0.75 4.18 4.03 1amlA5 ILE 32 HB 0.01 -0.06 -0.02 -0.04 1.89 1.79 1amlA5 ILE 32 HG12 0.01 0.06 -0.02 -0.04 1.49 1.50 1amlA5 ILE 32 HG13 0.01 0.05 -0.03 -0.04 1.21 1.20 1amlA5 ILE 32 HG23 0.01 0.03 -0.17 -0.04 0.93 0.75 1amlA5 ILE 32 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1amlA5 GLY 33 H 0.01 -0.15 -0.62 -0.55 8.43 7.12 1amlA5 GLY 33 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1amlA5 GLY 33 HA3 0.01 0.16 0.00 -0.51 4.01 3.68 1amlA5 LEU 34 H 0.01 0.04 -1.11 -0.55 8.37 6.76 1amlA5 LEU 34 HA 0.01 0.24 0.65 -0.75 4.35 4.49 1amlA5 LEU 34 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1amlA5 LEU 34 HB3 0.01 0.02 0.18 -0.04 1.64 1.80 1amlA5 LEU 34 HG 0.00 -0.01 -0.38 -0.04 1.64 1.22 1amlA5 LEU 34 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 1amlA5 LEU 34 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1amlA5 MET 35 H 0.01 0.41 0.06 -0.55 8.47 8.40 1amlA5 MET 35 HA 0.00 0.06 0.32 -0.75 4.52 4.15 1amlA5 MET 35 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1amlA5 MET 35 HB3 0.00 0.03 0.13 -0.04 2.03 2.15 1amlA5 MET 35 HG2 0.00 0.05 0.20 -0.04 2.63 2.84 1amlA5 MET 35 HG3 0.00 0.03 -0.29 -0.04 2.56 2.26 1amlA5 MET 35 HE3 0.00 0.08 -0.10 -0.04 2.10 2.04 1amlA5 VAL 36 H 0.01 0.39 -0.53 -0.55 8.24 7.55 1amlA5 VAL 36 HA 0.00 0.06 0.52 -0.75 4.13 3.97 1amlA5 VAL 36 HB 0.01 0.14 0.01 -0.04 2.12 2.24 1amlA5 VAL 36 HG13 0.01 -0.03 0.09 -0.04 0.97 1.00 1amlA5 VAL 36 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 1amlA5 GLY 37 H 0.01 0.31 -1.09 -0.55 8.43 7.11 1amlA5 GLY 37 HA2 0.01 -0.13 0.28 -0.51 4.01 3.66 1amlA5 GLY 37 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 1amlA5 GLY 38 H 0.01 -0.06 0.11 -0.55 8.43 7.94 1amlA5 GLY 38 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1amlA5 GLY 38 HA3 0.01 0.25 0.82 -0.51 4.01 4.57 1amlA5 VAL 39 H 0.00 -0.00 0.18 -0.55 8.24 7.87 1amlA5 VAL 39 HA 0.00 0.27 0.89 -0.75 4.13 4.54 1amlA5 VAL 39 HB 0.00 0.01 0.17 -0.04 2.12 2.26 1amlA5 VAL 39 HG13 0.00 0.02 -0.18 -0.04 0.97 0.78 1amlA5 VAL 39 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1amlA5 VAL 40 H 0.00 -0.02 -0.08 -0.55 8.24 7.59 1amlA5 VAL 40 HA 0.00 0.17 0.38 -0.75 4.13 3.92 1amlA5 VAL 40 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1amlA5 VAL 40 HG13 0.00 0.00 0.01 -0.04 0.97 0.95 1amlA5 VAL 40 HG23 0.00 0.02 0.03 -0.04 0.95 0.96