============================================================================= 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 16.080 -0.539 14.031 -99.200 -91.000 HIS 6 0.900 20.457 -5.471 4.601 -99.200 -91.000 TYR 10 0.840 18.828 -3.096 -1.871 -99.200 -91.000 HIS 13 0.900 22.822 3.680 1.767 -99.200 -91.000 HIS 14 0.900 24.412 -2.605 -3.502 -99.200 -91.000 PHE 19 1.000 27.847 5.510 -13.368 -99.200 -91.000 PHE 20 1.000 32.462 8.884 -6.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA4 ASP 1 HA -0.00 -0.11 0.21 -0.75 4.63 3.98 1amlA4 ASP 1 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.61 1amlA4 ASP 1 HB3 -0.07 0.05 -0.03 -0.04 2.70 2.61 1amlA4 ALA 2 H -0.00 0.03 0.09 -0.55 8.40 7.97 1amlA4 ALA 2 HA -0.06 0.10 0.54 -0.75 4.34 4.17 1amlA4 ALA 2 HB3 0.14 -0.01 0.03 -0.04 1.41 1.52 1amlA4 GLU 3 H -0.13 0.13 0.09 -0.55 8.60 8.15 1amlA4 GLU 3 HA -0.42 0.20 0.87 -0.75 4.29 4.18 1amlA4 GLU 3 HB2 -0.08 -0.05 0.21 -0.04 2.09 2.13 1amlA4 GLU 3 HB3 -0.10 0.02 0.07 -0.04 1.99 1.94 1amlA4 GLU 3 HG2 -0.13 0.05 -0.07 -0.04 2.34 2.15 1amlA4 GLU 3 HG3 -0.11 0.07 -0.12 -0.04 2.34 2.14 1amlA4 PHE 4 H -1.20 0.24 0.02 -0.55 8.34 6.85 1amlA4 PHE 4 HA -0.04 0.18 0.84 -0.75 4.62 4.84 1amlA4 PHE 4 HB2 -0.01 -0.12 0.11 -0.04 3.15 3.09 1amlA4 PHE 4 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.95 1amlA4 PHE 4 HD2 -0.00 0.01 -0.31 -0.04 7.28 6.94 1amlA4 PHE 4 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 1amlA4 PHE 4 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1amlA4 ARG 5 H 0.21 0.04 0.07 -0.55 8.46 8.23 1amlA4 ARG 5 HA 0.12 -0.09 0.43 -0.75 4.34 4.05 1amlA4 ARG 5 HB2 0.42 -0.02 -0.49 -0.04 1.90 1.77 1amlA4 ARG 5 HB3 0.15 0.13 0.08 -0.04 1.80 2.12 1amlA4 ARG 5 HG2 0.11 0.02 0.01 -0.04 1.67 1.77 1amlA4 ARG 5 HG3 0.10 -0.05 0.10 -0.04 1.67 1.77 1amlA4 ARG 5 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1amlA4 ARG 5 HD3 0.15 0.02 -0.08 -0.04 3.22 3.27 1amlA4 HIS 6 H 0.18 0.01 0.11 -0.55 8.41 8.16 1amlA4 HIS 6 HA 0.08 0.10 0.37 -0.75 4.63 4.43 1amlA4 HIS 6 HB2 0.06 -0.03 0.11 -0.04 3.26 3.36 1amlA4 HIS 6 HB3 0.10 0.00 -0.05 -0.04 3.20 3.21 1amlA4 HIS 6 HD2 0.04 -0.02 0.01 -0.04 6.97 6.96 1amlA4 HIS 6 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1amlA4 ASP 7 H 0.33 0.16 0.13 -0.55 8.40 8.47 1amlA4 ASP 7 HA 0.09 0.13 0.71 -0.75 4.63 4.81 1amlA4 ASP 7 HB2 0.07 0.14 -0.25 -0.04 2.71 2.63 1amlA4 ASP 7 HB3 0.06 -0.01 -0.08 -0.04 2.70 2.63 1amlA4 SER 8 H 0.02 0.20 0.04 -0.55 8.46 8.17 1amlA4 SER 8 HA -0.08 0.04 0.51 -0.75 4.49 4.20 1amlA4 SER 8 HB2 0.00 0.01 0.13 -0.04 3.95 4.04 1amlA4 SER 8 HB3 -0.05 0.03 0.25 -0.04 3.93 4.12 1amlA4 GLY 9 H -0.74 0.38 0.10 -0.55 8.43 7.61 1amlA4 GLY 9 HA2 -0.41 -0.07 0.29 -0.51 4.01 3.31 1amlA4 GLY 9 HA3 -0.20 0.15 0.51 -0.51 4.01 3.96 1amlA4 TYR 10 H -1.10 0.05 0.10 -0.55 8.29 6.79 1amlA4 TYR 10 HA 0.11 0.30 0.87 -0.75 4.56 5.08 1amlA4 TYR 10 HB2 0.18 -0.10 -0.03 -0.04 3.06 3.07 1amlA4 TYR 10 HB3 0.18 0.15 0.06 -0.04 2.98 3.33 1amlA4 TYR 10 HD2 0.08 -0.03 0.06 -0.04 7.15 7.22 1amlA4 TYR 10 HE2 0.02 0.06 0.05 -0.04 6.85 6.95 1amlA4 GLU 11 H 0.46 0.15 0.08 -0.55 8.60 8.73 1amlA4 GLU 11 HA 0.15 0.03 0.38 -0.75 4.29 4.10 1amlA4 GLU 11 HB2 0.05 0.30 0.09 -0.04 2.09 2.49 1amlA4 GLU 11 HB3 0.04 0.03 0.14 -0.04 1.99 2.17 1amlA4 GLU 11 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 1amlA4 GLU 11 HG3 0.03 -0.12 -0.07 -0.04 2.34 2.13 1amlA4 VAL 12 H 0.06 0.37 0.31 -0.55 8.24 8.43 1amlA4 VAL 12 HA 0.04 -0.05 0.40 -0.75 4.13 3.76 1amlA4 VAL 12 HB -0.03 0.10 0.03 -0.04 2.12 2.18 1amlA4 VAL 12 HG13 -0.05 0.00 0.07 -0.04 0.97 0.96 1amlA4 VAL 12 HG23 0.00 0.02 0.13 -0.04 0.95 1.06 1amlA4 HIS 13 H 0.22 0.12 -1.25 -0.55 8.41 6.96 1amlA4 HIS 13 HA 0.04 0.19 0.69 -0.75 4.63 4.81 1amlA4 HIS 13 HB2 0.12 0.03 -0.01 -0.04 3.26 3.37 1amlA4 HIS 13 HB3 0.14 -0.02 0.18 -0.04 3.20 3.46 1amlA4 HIS 13 HD2 0.04 0.03 0.00 -0.04 6.97 7.01 1amlA4 HIS 13 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1amlA4 HIS 14 H 0.19 0.16 -0.43 -0.55 8.41 7.79 1amlA4 HIS 14 HA 0.05 0.09 0.40 -0.75 4.63 4.41 1amlA4 HIS 14 HB2 0.06 0.11 -0.41 -0.04 3.26 2.99 1amlA4 HIS 14 HB3 0.09 -0.08 0.00 -0.04 3.20 3.16 1amlA4 HIS 14 HD2 0.01 -0.06 -0.01 -0.04 6.97 6.87 1amlA4 HIS 14 HE1 -0.17 0.02 0.03 -0.04 7.75 7.59 1amlA4 GLN 15 H 0.21 0.51 0.17 -0.55 8.47 8.81 1amlA4 GLN 15 HA 0.14 0.12 0.54 -0.75 4.36 4.41 1amlA4 GLN 15 HB2 0.06 -0.03 0.06 -0.04 2.15 2.19 1amlA4 GLN 15 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1amlA4 GLN 15 HG2 0.13 0.01 0.17 -0.04 2.40 2.66 1amlA4 GLN 15 HG3 0.06 0.06 0.05 -0.04 2.39 2.51 1amlA4 GLN 15 HE21 0.17 -0.11 0.06 -0.04 6.97 7.05 1amlA4 GLN 15 HE22 -0.05 0.09 -0.04 -0.04 7.69 7.65 1amlA4 LYS 16 H 0.10 0.15 -0.01 -0.55 8.42 8.11 1amlA4 LYS 16 HA 0.17 0.08 0.33 -0.75 4.32 4.14 1amlA4 LYS 16 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 1amlA4 LYS 16 HB3 0.06 0.07 0.00 -0.04 1.79 1.88 1amlA4 LYS 16 HG2 0.05 -0.11 0.05 -0.04 1.46 1.40 1amlA4 LYS 16 HG3 0.03 0.06 0.06 -0.04 1.46 1.56 1amlA4 LYS 16 HD2 0.13 0.04 0.03 -0.04 1.69 1.84 1amlA4 LYS 16 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1amlA4 LYS 16 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1amlA4 LYS 16 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1amlA4 LEU 17 H 0.11 -0.04 -0.51 -0.55 8.37 7.39 1amlA4 LEU 17 HA 0.08 0.09 0.35 -0.75 4.35 4.12 1amlA4 LEU 17 HB2 0.03 0.05 -0.01 -0.04 1.64 1.67 1amlA4 LEU 17 HB3 0.04 0.05 0.00 -0.04 1.64 1.68 1amlA4 LEU 17 HG 0.10 -0.24 -0.15 -0.04 1.64 1.31 1amlA4 LEU 17 HD13 0.10 0.05 -0.14 -0.04 0.93 0.89 1amlA4 LEU 17 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1amlA4 VAL 18 H 0.14 0.43 -0.17 -0.55 8.24 8.08 1amlA4 VAL 18 HA 0.11 -0.01 0.37 -0.75 4.13 3.85 1amlA4 VAL 18 HB 0.18 0.14 0.36 -0.04 2.12 2.77 1amlA4 VAL 18 HG13 0.16 -0.03 -0.07 -0.04 0.97 0.98 1amlA4 VAL 18 HG23 0.16 0.00 0.11 -0.04 0.95 1.18 1amlA4 PHE 19 H 0.29 0.41 0.05 -0.55 8.34 8.54 1amlA4 PHE 19 HA 0.05 -0.04 0.30 -0.75 4.62 4.18 1amlA4 PHE 19 HB2 0.07 0.05 0.08 -0.04 3.15 3.31 1amlA4 PHE 19 HB3 0.11 0.08 -0.01 -0.04 3.06 3.20 1amlA4 PHE 19 HD2 0.06 -0.01 -0.01 -0.04 7.28 7.27 1amlA4 PHE 19 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1amlA4 PHE 19 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1amlA4 PHE 20 H 0.32 0.32 -0.87 -0.55 8.34 7.55 1amlA4 PHE 20 HA -0.07 -0.01 0.41 -0.75 4.62 4.20 1amlA4 PHE 20 HB2 0.05 0.14 0.19 -0.04 3.15 3.49 1amlA4 PHE 20 HB3 0.02 0.04 0.26 -0.04 3.06 3.33 1amlA4 PHE 20 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.20 1amlA4 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1amlA4 PHE 20 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1amlA4 ALA 21 H 0.19 0.63 0.29 -0.55 8.40 8.97 1amlA4 ALA 21 HA -0.01 -0.12 0.42 -0.75 4.34 3.87 1amlA4 ALA 21 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 1amlA4 GLU 22 H -0.00 0.55 -0.38 -0.55 8.60 8.22 1amlA4 GLU 22 HA -0.04 -0.03 0.37 -0.75 4.29 3.83 1amlA4 GLU 22 HB2 -0.11 0.17 0.02 -0.04 2.09 2.14 1amlA4 GLU 22 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.88 1amlA4 GLU 22 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.27 1amlA4 GLU 22 HG3 0.07 0.01 -0.26 -0.04 2.34 2.12 1amlA4 ASP 23 H -0.26 0.58 -0.19 -0.55 8.40 7.97 1amlA4 ASP 23 HA -0.21 0.09 0.75 -0.75 4.63 4.51 1amlA4 ASP 23 HB2 -0.48 0.17 0.17 -0.04 2.71 2.53 1amlA4 ASP 23 HB3 -0.33 -0.05 0.17 -0.04 2.70 2.45 1amlA4 VAL 24 H -0.22 0.28 -0.52 -0.55 8.24 7.23 1amlA4 VAL 24 HA -0.35 0.13 0.80 -0.75 4.13 3.95 1amlA4 VAL 24 HB -0.20 0.03 0.22 -0.04 2.12 2.12 1amlA4 VAL 24 HG13 -0.10 -0.03 -0.16 -0.04 0.97 0.65 1amlA4 VAL 24 HG23 -0.88 -0.03 -0.26 -0.04 0.95 -0.26 1amlA4 GLY 25 H -0.11 0.37 0.20 -0.55 8.43 8.35 1amlA4 GLY 25 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 1amlA4 GLY 25 HA3 -0.07 0.20 0.72 -0.51 4.01 4.35 1amlA4 SER 26 H -0.04 0.10 0.10 -0.55 8.46 8.07 1amlA4 SER 26 HA -0.01 0.03 0.21 -0.75 4.49 3.97 1amlA4 SER 26 HB2 -0.02 0.01 -0.39 -0.04 3.95 3.51 1amlA4 SER 26 HB3 -0.01 -0.06 0.20 -0.04 3.93 4.01 1amlA4 ASN 27 H -0.03 0.03 -0.44 -0.55 8.53 7.54 1amlA4 ASN 27 HA -0.02 0.08 0.26 -0.75 4.76 4.33 1amlA4 ASN 27 HB2 -0.05 0.08 -0.03 -0.04 2.88 2.84 1amlA4 ASN 27 HB3 0.01 -0.03 0.11 -0.04 2.79 2.84 1amlA4 ASN 27 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.96 1amlA4 ASN 27 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 1amlA4 LYS 28 H -0.01 0.30 0.39 -0.55 8.42 8.55 1amlA4 LYS 28 HA 0.00 -0.11 0.44 -0.75 4.32 3.89 1amlA4 LYS 28 HB2 0.01 0.03 -0.47 -0.04 1.87 1.39 1amlA4 LYS 28 HB3 0.01 0.02 0.33 -0.04 1.79 2.11 1amlA4 LYS 28 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 1amlA4 LYS 28 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 1amlA4 LYS 28 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1amlA4 LYS 28 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1amlA4 LYS 28 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1amlA4 LYS 28 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1amlA4 GLY 29 H 0.00 0.13 0.09 -0.55 8.43 8.10 1amlA4 GLY 29 HA2 0.01 0.13 0.53 -0.51 4.01 4.16 1amlA4 GLY 29 HA3 0.01 0.08 0.21 -0.51 4.01 3.79 1amlA4 ALA 30 H 0.00 0.07 0.12 -0.55 8.40 8.04 1amlA4 ALA 30 HA -0.00 0.26 0.77 -0.75 4.34 4.62 1amlA4 ALA 30 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1amlA4 ILE 31 H 0.00 0.12 0.11 -0.55 8.25 7.93 1amlA4 ILE 31 HA 0.00 0.10 0.35 -0.75 4.18 3.88 1amlA4 ILE 31 HB 0.00 0.04 -0.02 -0.04 1.89 1.87 1amlA4 ILE 31 HG12 0.00 0.09 0.05 -0.04 1.49 1.59 1amlA4 ILE 31 HG13 0.00 -0.06 0.13 -0.04 1.21 1.24 1amlA4 ILE 31 HG23 0.00 0.02 0.03 -0.04 0.93 0.95 1amlA4 ILE 31 HD13 0.00 0.01 0.05 -0.04 0.88 0.89 1amlA4 ILE 32 H 0.00 -0.03 -0.62 -0.55 8.25 7.06 1amlA4 ILE 32 HA 0.00 0.08 0.35 -0.75 4.18 3.85 1amlA4 ILE 32 HB 0.00 0.06 -0.02 -0.04 1.89 1.89 1amlA4 ILE 32 HG12 0.00 -0.10 -0.27 -0.04 1.49 1.08 1amlA4 ILE 32 HG13 0.00 0.12 -0.31 -0.04 1.21 0.98 1amlA4 ILE 32 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 1amlA4 ILE 32 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 1amlA4 GLY 33 H 0.00 0.17 -0.35 -0.55 8.43 7.70 1amlA4 GLY 33 HA2 0.00 0.03 0.28 -0.51 4.01 3.80 1amlA4 GLY 33 HA3 0.00 0.06 0.27 -0.51 4.01 3.84 1amlA4 LEU 34 H 0.00 0.25 -0.74 -0.55 8.37 7.33 1amlA4 LEU 34 HA 0.00 0.02 0.30 -0.75 4.35 3.91 1amlA4 LEU 34 HB2 0.00 0.03 0.17 -0.04 1.64 1.79 1amlA4 LEU 34 HB3 0.00 -0.05 0.12 -0.04 1.64 1.68 1amlA4 LEU 34 HG 0.00 0.01 -0.01 -0.04 1.64 1.59 1amlA4 LEU 34 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1amlA4 LEU 34 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1amlA4 MET 35 H 0.00 0.33 0.04 -0.55 8.47 8.29 1amlA4 MET 35 HA 0.00 -0.01 0.36 -0.75 4.52 4.12 1amlA4 MET 35 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1amlA4 MET 35 HB3 0.00 -0.02 0.15 -0.04 2.03 2.13 1amlA4 MET 35 HG2 0.00 0.31 0.07 -0.04 2.63 2.96 1amlA4 MET 35 HG3 0.00 -0.03 -0.28 -0.04 2.56 2.21 1amlA4 MET 35 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.00 1amlA4 VAL 36 H 0.00 0.37 -0.76 -0.55 8.24 7.30 1amlA4 VAL 36 HA 0.00 0.03 0.51 -0.75 4.13 3.92 1amlA4 VAL 36 HB 0.00 0.07 0.07 -0.04 2.12 2.22 1amlA4 VAL 36 HG13 -0.00 -0.03 0.09 -0.04 0.97 0.99 1amlA4 VAL 36 HG23 0.00 -0.04 -0.13 -0.04 0.95 0.75 1amlA4 GLY 37 H 0.00 0.38 -0.72 -0.55 8.43 7.55 1amlA4 GLY 37 HA2 0.00 0.12 0.88 -0.51 4.01 4.50 1amlA4 GLY 37 HA3 0.00 0.03 0.37 -0.51 4.01 3.89 1amlA4 GLY 38 H 0.00 0.23 -0.28 -0.55 8.43 7.83 1amlA4 GLY 38 HA2 0.00 0.12 0.88 -0.51 4.01 4.50 1amlA4 GLY 38 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1amlA4 VAL 39 H 0.00 0.18 -0.16 -0.55 8.24 7.71 1amlA4 VAL 39 HA 0.00 0.21 0.76 -0.75 4.13 4.35 1amlA4 VAL 39 HB 0.00 0.00 0.15 -0.04 2.12 2.23 1amlA4 VAL 39 HG13 0.00 0.08 -0.30 -0.04 0.97 0.71 1amlA4 VAL 39 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1amlA4 VAL 40 H 0.00 0.05 -0.10 -0.55 8.24 7.64 1amlA4 VAL 40 HA 0.00 0.27 0.74 -0.75 4.13 4.39 1amlA4 VAL 40 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1amlA4 VAL 40 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1amlA4 VAL 40 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77