============================================================================= 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 18.837 -10.879 3.462 -99.200 -91.000 HIS 6 0.900 16.372 -3.332 -2.131 -99.200 -91.000 TYR 10 0.840 22.308 7.304 9.408 -99.200 -91.000 HIS 13 0.900 29.185 9.381 10.424 -99.200 -91.000 HIS 14 0.900 23.518 6.001 3.110 -99.200 -91.000 PHE 19 1.000 27.551 13.257 -3.887 -99.200 -91.000 PHE 20 1.000 36.264 7.981 -1.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA6 ASP 1 HA -0.02 -0.10 0.20 -0.75 4.63 3.95 1amlA6 ASP 1 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1amlA6 ASP 1 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.63 1amlA6 ALA 2 H -0.10 0.06 0.08 -0.55 8.40 7.90 1amlA6 ALA 2 HA -0.34 0.00 0.42 -0.75 4.34 3.67 1amlA6 ALA 2 HB3 -0.53 -0.01 0.15 -0.04 1.41 0.98 1amlA6 GLU 3 H -0.24 0.10 0.18 -0.55 8.60 8.10 1amlA6 GLU 3 HA -0.04 0.24 0.80 -0.75 4.29 4.54 1amlA6 GLU 3 HB2 0.12 0.10 0.08 -0.04 2.09 2.34 1amlA6 GLU 3 HB3 0.20 -0.04 0.14 -0.04 1.99 2.25 1amlA6 GLU 3 HG2 0.06 -0.04 0.10 -0.04 2.34 2.42 1amlA6 GLU 3 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 1amlA6 PHE 4 H -0.91 -0.06 -0.24 -0.55 8.34 6.58 1amlA6 PHE 4 HA 0.04 0.26 0.81 -0.75 4.62 4.97 1amlA6 PHE 4 HB2 0.02 0.00 -0.06 -0.04 3.15 3.06 1amlA6 PHE 4 HB3 0.02 0.09 -0.02 -0.04 3.06 3.10 1amlA6 PHE 4 HD2 0.01 0.08 -0.18 -0.04 7.28 7.15 1amlA6 PHE 4 HE2 0.01 0.08 0.04 -0.04 7.38 7.47 1amlA6 PHE 4 HZ 0.01 0.07 0.03 -0.04 7.32 7.38 1amlA6 ARG 5 H -0.73 -0.03 0.04 -0.55 8.46 7.19 1amlA6 ARG 5 HA 0.02 0.00 0.33 -0.75 4.34 3.94 1amlA6 ARG 5 HB2 -0.34 -0.08 0.17 -0.04 1.90 1.61 1amlA6 ARG 5 HB3 -0.21 0.05 0.17 -0.04 1.80 1.78 1amlA6 ARG 5 HG2 -0.06 0.01 0.04 -0.04 1.67 1.62 1amlA6 ARG 5 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 1amlA6 ARG 5 HD2 0.15 0.01 -0.01 -0.04 3.22 3.33 1amlA6 ARG 5 HD3 0.14 -0.04 0.05 -0.04 3.22 3.32 1amlA6 HIS 6 H 0.07 0.20 0.26 -0.55 8.41 8.39 1amlA6 HIS 6 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 1amlA6 HIS 6 HB2 -0.03 -0.01 -0.67 -0.04 3.26 2.51 1amlA6 HIS 6 HB3 -0.00 -0.04 0.00 -0.04 3.20 3.11 1amlA6 HIS 6 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.82 1amlA6 HIS 6 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 1amlA6 ASP 7 H 0.09 0.20 0.09 -0.55 8.40 8.23 1amlA6 ASP 7 HA 0.07 0.14 0.66 -0.75 4.63 4.75 1amlA6 ASP 7 HB2 0.06 -0.07 -0.18 -0.04 2.71 2.48 1amlA6 ASP 7 HB3 0.06 -0.05 -0.05 -0.04 2.70 2.62 1amlA6 SER 8 H 0.03 0.26 -0.03 -0.55 8.46 8.17 1amlA6 SER 8 HA 0.16 -0.02 0.51 -0.75 4.49 4.39 1amlA6 SER 8 HB2 0.12 -0.02 -0.40 -0.04 3.95 3.62 1amlA6 SER 8 HB3 0.10 0.02 0.05 -0.04 3.93 4.06 1amlA6 GLY 9 H -0.34 0.03 0.02 -0.55 8.43 7.60 1amlA6 GLY 9 HA2 0.02 -0.02 0.29 -0.51 4.01 3.78 1amlA6 GLY 9 HA3 -0.00 0.26 0.90 -0.51 4.01 4.66 1amlA6 TYR 10 H -0.12 -0.01 0.03 -0.55 8.29 7.64 1amlA6 TYR 10 HA -0.10 0.31 0.93 -0.75 4.56 4.95 1amlA6 TYR 10 HB2 -0.29 0.06 -0.05 -0.04 3.06 2.74 1amlA6 TYR 10 HB3 -0.17 -0.11 0.15 -0.04 2.98 2.82 1amlA6 TYR 10 HD2 0.05 0.11 -0.08 -0.04 7.15 7.19 1amlA6 TYR 10 HE2 0.07 0.02 -0.03 -0.04 6.85 6.87 1amlA6 GLU 11 H -0.08 0.18 0.06 -0.55 8.60 8.22 1amlA6 GLU 11 HA -0.17 0.21 0.50 -0.75 4.29 4.07 1amlA6 GLU 11 HB2 -1.12 0.01 -0.14 -0.04 2.09 0.80 1amlA6 GLU 11 HB3 -0.34 -0.15 0.19 -0.04 1.99 1.65 1amlA6 GLU 11 HG2 -0.21 0.03 0.23 -0.04 2.34 2.35 1amlA6 GLU 11 HG3 -0.42 0.14 -0.26 -0.04 2.34 1.76 1amlA6 VAL 12 H -0.14 0.29 0.16 -0.55 8.24 8.00 1amlA6 VAL 12 HA -0.01 0.02 0.42 -0.75 4.13 3.81 1amlA6 VAL 12 HB -0.07 0.05 0.04 -0.04 2.12 2.10 1amlA6 VAL 12 HG13 0.01 0.02 0.07 -0.04 0.97 1.03 1amlA6 VAL 12 HG23 -0.08 0.03 0.13 -0.04 0.95 0.99 1amlA6 HIS 13 H 0.04 0.03 -0.71 -0.55 8.41 7.22 1amlA6 HIS 13 HA 0.08 0.15 0.61 -0.75 4.63 4.72 1amlA6 HIS 13 HB2 0.24 -0.05 0.06 -0.04 3.26 3.48 1amlA6 HIS 13 HB3 0.28 0.05 0.23 -0.04 3.20 3.70 1amlA6 HIS 13 HD2 0.10 0.02 0.02 -0.04 6.97 7.06 1amlA6 HIS 13 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 1amlA6 HIS 14 H 0.18 0.14 -0.55 -0.55 8.41 7.64 1amlA6 HIS 14 HA 0.13 0.16 0.63 -0.75 4.63 4.80 1amlA6 HIS 14 HB2 0.43 0.10 -0.13 -0.04 3.26 3.62 1amlA6 HIS 14 HB3 0.15 -0.04 0.11 -0.04 3.20 3.37 1amlA6 HIS 14 HD2 0.10 0.13 0.09 -0.04 6.97 7.25 1amlA6 HIS 14 HE1 0.08 0.08 0.06 -0.04 7.75 7.93 1amlA6 GLN 15 H 0.13 0.32 0.08 -0.55 8.47 8.45 1amlA6 GLN 15 HA 0.01 0.09 0.51 -0.75 4.36 4.22 1amlA6 GLN 15 HB2 -0.10 0.04 0.04 -0.04 2.15 2.09 1amlA6 GLN 15 HB3 -0.14 0.08 0.04 -0.04 2.02 1.96 1amlA6 GLN 15 HG2 0.02 -0.02 -0.20 -0.04 2.40 2.17 1amlA6 GLN 15 HG3 -0.03 0.10 -0.07 -0.04 2.39 2.34 1amlA6 GLN 15 HE21 0.32 -0.01 -0.10 -0.04 6.97 7.14 1amlA6 GLN 15 HE22 0.07 0.07 -0.01 -0.04 7.69 7.78 1amlA6 LYS 16 H 0.01 0.18 0.03 -0.55 8.42 8.09 1amlA6 LYS 16 HA 0.06 0.08 0.31 -0.75 4.32 4.03 1amlA6 LYS 16 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1amlA6 LYS 16 HB3 0.02 0.05 0.04 -0.04 1.79 1.85 1amlA6 LYS 16 HG2 -0.01 -0.10 0.14 -0.04 1.46 1.46 1amlA6 LYS 16 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 1amlA6 LYS 16 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1amlA6 LYS 16 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1amlA6 LYS 16 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 1amlA6 LYS 16 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.99 1amlA6 LEU 17 H 0.02 -0.02 -0.86 -0.55 8.37 6.95 1amlA6 LEU 17 HA 0.05 0.10 0.42 -0.75 4.35 4.17 1amlA6 LEU 17 HB2 -0.08 0.03 0.11 -0.04 1.64 1.66 1amlA6 LEU 17 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 1amlA6 LEU 17 HG -0.01 -0.16 -0.19 -0.04 1.64 1.24 1amlA6 LEU 17 HD13 0.01 0.07 -0.08 -0.04 0.93 0.89 1amlA6 LEU 17 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 1amlA6 VAL 18 H -0.07 0.43 0.06 -0.55 8.24 8.12 1amlA6 VAL 18 HA 0.03 0.02 0.38 -0.75 4.13 3.80 1amlA6 VAL 18 HB 0.03 0.06 0.31 -0.04 2.12 2.48 1amlA6 VAL 18 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 1amlA6 VAL 18 HG23 -0.13 0.02 0.10 -0.04 0.95 0.90 1amlA6 PHE 19 H 0.30 0.31 0.03 -0.55 8.34 8.43 1amlA6 PHE 19 HA 0.02 -0.02 0.29 -0.75 4.62 4.16 1amlA6 PHE 19 HB2 0.04 0.24 0.04 -0.04 3.15 3.43 1amlA6 PHE 19 HB3 0.07 0.04 -0.11 -0.04 3.06 3.02 1amlA6 PHE 19 HD2 0.03 -0.02 0.01 -0.04 7.28 7.26 1amlA6 PHE 19 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1amlA6 PHE 19 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1amlA6 PHE 20 H 0.30 0.21 -1.04 -0.55 8.34 7.25 1amlA6 PHE 20 HA 0.03 -0.02 0.43 -0.75 4.62 4.31 1amlA6 PHE 20 HB2 0.04 0.16 0.21 -0.04 3.15 3.52 1amlA6 PHE 20 HB3 0.02 0.10 0.30 -0.04 3.06 3.43 1amlA6 PHE 20 HD2 0.01 0.00 -0.00 -0.04 7.28 7.25 1amlA6 PHE 20 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 1amlA6 PHE 20 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.24 1amlA6 ALA 21 H 0.15 0.57 0.28 -0.55 8.40 8.85 1amlA6 ALA 21 HA -0.14 -0.12 0.37 -0.75 4.34 3.70 1amlA6 ALA 21 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1amlA6 GLU 22 H -0.04 0.49 -0.36 -0.55 8.60 8.14 1amlA6 GLU 22 HA -0.09 -0.00 0.38 -0.75 4.29 3.82 1amlA6 GLU 22 HB2 -0.19 0.13 0.01 -0.04 2.09 1.99 1amlA6 GLU 22 HB3 -0.16 -0.02 -0.00 -0.04 1.99 1.76 1amlA6 GLU 22 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.22 1amlA6 GLU 22 HG3 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1amlA6 ASP 23 H -0.16 0.51 -0.19 -0.55 8.40 8.01 1amlA6 ASP 23 HA -0.14 0.08 0.74 -0.75 4.63 4.55 1amlA6 ASP 23 HB2 -0.12 0.22 0.21 -0.04 2.71 2.98 1amlA6 ASP 23 HB3 -0.11 -0.10 0.19 -0.04 2.70 2.64 1amlA6 VAL 24 H -0.23 0.39 -0.61 -0.55 8.24 7.24 1amlA6 VAL 24 HA -0.35 0.02 0.83 -0.75 4.13 3.87 1amlA6 VAL 24 HB -0.33 0.23 0.19 -0.04 2.12 2.18 1amlA6 VAL 24 HG13 -0.20 -0.14 -0.08 -0.04 0.97 0.51 1amlA6 VAL 24 HG23 -1.34 -0.07 -0.28 -0.04 0.95 -0.78 1amlA6 GLY 25 H -0.15 -0.16 0.20 -0.55 8.43 7.77 1amlA6 GLY 25 HA2 -0.08 0.26 0.85 -0.51 4.01 4.53 1amlA6 GLY 25 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 1amlA6 SER 26 H -0.06 0.02 0.17 -0.55 8.46 8.04 1amlA6 SER 26 HA -0.03 0.04 0.45 -0.75 4.49 4.19 1amlA6 SER 26 HB2 -0.03 0.02 -0.36 -0.04 3.95 3.55 1amlA6 SER 26 HB3 -0.02 0.06 0.06 -0.04 3.93 3.99 1amlA6 ASN 27 H -0.06 -0.01 0.13 -0.55 8.53 8.04 1amlA6 ASN 27 HA 0.02 0.12 0.40 -0.75 4.76 4.54 1amlA6 ASN 27 HB2 0.01 0.03 0.17 -0.04 2.88 3.05 1amlA6 ASN 27 HB3 0.07 -0.18 0.16 -0.04 2.79 2.80 1amlA6 ASN 27 HD21 0.41 -0.04 -0.02 -0.04 7.03 7.34 1amlA6 ASN 27 HD22 0.17 0.04 -0.04 -0.04 7.74 7.87 1amlA6 LYS 28 H 0.03 -0.19 -0.06 -0.55 8.42 7.65 1amlA6 LYS 28 HA 0.02 0.30 0.89 -0.75 4.32 4.78 1amlA6 LYS 28 HB2 0.03 0.07 -0.07 -0.04 1.87 1.85 1amlA6 LYS 28 HB3 0.04 0.07 -0.06 -0.04 1.79 1.79 1amlA6 LYS 28 HG2 0.09 -0.05 -0.07 -0.04 1.46 1.40 1amlA6 LYS 28 HG3 0.05 -0.21 -0.05 -0.04 1.46 1.21 1amlA6 LYS 28 HD2 0.04 0.06 -0.14 -0.04 1.69 1.60 1amlA6 LYS 28 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 1amlA6 LYS 28 HE2 0.05 0.04 -0.05 -0.04 2.99 2.99 1amlA6 LYS 28 HE3 0.13 -0.02 -0.05 -0.04 2.99 3.01 1amlA6 GLY 29 H 0.02 -0.18 -0.04 -0.55 8.43 7.67 1amlA6 GLY 29 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.79 1amlA6 GLY 29 HA3 0.00 0.32 0.86 -0.51 4.01 4.69 1amlA6 ALA 30 H 0.00 0.13 0.11 -0.55 8.40 8.10 1amlA6 ALA 30 HA 0.02 0.19 0.47 -0.75 4.34 4.27 1amlA6 ALA 30 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1amlA6 ILE 31 H -0.00 0.13 0.06 -0.55 8.25 7.89 1amlA6 ILE 31 HA 0.00 0.09 0.34 -0.75 4.18 3.86 1amlA6 ILE 31 HB -0.00 0.03 -0.01 -0.04 1.89 1.86 1amlA6 ILE 31 HG12 -0.01 -0.09 0.12 -0.04 1.49 1.47 1amlA6 ILE 31 HG13 -0.01 0.10 0.05 -0.04 1.21 1.31 1amlA6 ILE 31 HG23 -0.00 0.02 0.03 -0.04 0.93 0.94 1amlA6 ILE 31 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1amlA6 ILE 32 H 0.00 -0.02 -0.58 -0.55 8.25 7.10 1amlA6 ILE 32 HA 0.00 0.03 0.39 -0.75 4.18 3.85 1amlA6 ILE 32 HB 0.00 0.03 -0.00 -0.04 1.89 1.88 1amlA6 ILE 32 HG12 -0.00 -0.12 -0.03 -0.04 1.49 1.29 1amlA6 ILE 32 HG13 -0.00 0.07 0.00 -0.04 1.21 1.24 1amlA6 ILE 32 HG23 0.00 0.01 -0.08 -0.04 0.93 0.83 1amlA6 ILE 32 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1amlA6 GLY 33 H 0.01 0.32 -0.29 -0.55 8.43 7.92 1amlA6 GLY 33 HA2 0.01 0.05 0.26 -0.51 4.01 3.81 1amlA6 GLY 33 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 1amlA6 LEU 34 H 0.01 0.22 -0.92 -0.55 8.37 7.13 1amlA6 LEU 34 HA 0.01 0.14 0.63 -0.75 4.35 4.37 1amlA6 LEU 34 HB2 0.00 0.09 0.21 -0.04 1.64 1.91 1amlA6 LEU 34 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.58 1amlA6 LEU 34 HG 0.01 0.11 -0.14 -0.04 1.64 1.58 1amlA6 LEU 34 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1amlA6 LEU 34 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 1amlA6 MET 35 H 0.00 0.34 0.14 -0.55 8.47 8.40 1amlA6 MET 35 HA 0.00 0.04 0.38 -0.75 4.52 4.19 1amlA6 MET 35 HB2 0.00 0.03 0.18 -0.04 2.15 2.32 1amlA6 MET 35 HB3 0.00 0.02 0.04 -0.04 2.03 2.04 1amlA6 MET 35 HG2 0.00 0.01 0.08 -0.04 2.63 2.69 1amlA6 MET 35 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1amlA6 MET 35 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1amlA6 VAL 36 H 0.00 0.43 -0.13 -0.55 8.24 7.99 1amlA6 VAL 36 HA 0.00 0.06 0.53 -0.75 4.13 3.97 1amlA6 VAL 36 HB 0.00 0.23 0.06 -0.04 2.12 2.37 1amlA6 VAL 36 HG13 0.00 -0.02 0.11 -0.04 0.97 1.02 1amlA6 VAL 36 HG23 0.00 -0.04 -0.02 -0.04 0.95 0.85 1amlA6 GLY 37 H 0.00 0.47 -1.12 -0.55 8.43 7.24 1amlA6 GLY 37 HA2 0.00 0.07 0.80 -0.51 4.01 4.38 1amlA6 GLY 37 HA3 0.00 0.22 0.34 -0.51 4.01 4.06 1amlA6 GLY 38 H 0.00 0.18 -0.15 -0.55 8.43 7.92 1amlA6 GLY 38 HA2 0.00 0.17 0.84 -0.51 4.01 4.51 1amlA6 GLY 38 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1amlA6 VAL 39 H 0.00 0.16 -0.07 -0.55 8.24 7.78 1amlA6 VAL 39 HA 0.00 0.21 0.88 -0.75 4.13 4.46 1amlA6 VAL 39 HB 0.00 0.00 0.13 -0.04 2.12 2.21 1amlA6 VAL 39 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.81 1amlA6 VAL 39 HG23 0.00 0.02 -0.07 -0.04 0.95 0.87 1amlA6 VAL 40 H 0.00 -0.01 -0.19 -0.55 8.24 7.50 1amlA6 VAL 40 HA 0.00 0.05 0.14 -0.75 4.13 3.57 1amlA6 VAL 40 HB 0.00 0.24 0.16 -0.04 2.12 2.48 1amlA6 VAL 40 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1amlA6 VAL 40 HG23 0.00 -0.02 -0.38 -0.04 0.95 0.52