============================================================================= 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 18.528 -9.974 2.607 -99.200 -91.000 HIS 6 0.900 13.204 -3.473 -3.201 -99.200 -91.000 TYR 10 0.840 24.585 5.298 8.445 -99.200 -91.000 HIS 13 0.900 30.772 7.899 8.176 -99.200 -91.000 HIS 14 0.900 26.626 2.177 1.644 -99.200 -91.000 PHE 19 1.000 28.109 11.637 -6.296 -99.200 -91.000 PHE 20 1.000 36.776 10.138 -2.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA2 ASP 1 HA 0.03 -0.09 0.21 -0.75 4.63 4.02 1amlA2 ASP 1 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1amlA2 ASP 1 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 1amlA2 ALA 2 H 0.09 0.06 0.09 -0.55 8.40 8.09 1amlA2 ALA 2 HA 0.04 0.12 0.61 -0.75 4.34 4.36 1amlA2 ALA 2 HB3 0.30 -0.00 0.03 -0.04 1.41 1.70 1amlA2 GLU 3 H -0.02 0.18 0.08 -0.55 8.60 8.29 1amlA2 GLU 3 HA -0.42 0.13 0.84 -0.75 4.29 4.09 1amlA2 GLU 3 HB2 -0.07 -0.03 0.17 -0.04 2.09 2.12 1amlA2 GLU 3 HB3 -0.11 0.05 0.01 -0.04 1.99 1.91 1amlA2 GLU 3 HG2 -0.10 0.01 -0.07 -0.04 2.34 2.14 1amlA2 GLU 3 HG3 -0.11 0.05 -0.39 -0.04 2.34 1.85 1amlA2 PHE 4 H -1.45 0.11 -0.02 -0.55 8.34 6.43 1amlA2 PHE 4 HA 0.00 0.22 0.89 -0.75 4.62 4.97 1amlA2 PHE 4 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 1amlA2 PHE 4 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 1amlA2 PHE 4 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.14 1amlA2 PHE 4 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 1amlA2 PHE 4 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 1amlA2 ARG 5 H -0.25 -0.02 0.06 -0.55 8.46 7.69 1amlA2 ARG 5 HA 0.11 0.24 0.69 -0.75 4.34 4.63 1amlA2 ARG 5 HB2 0.34 0.00 0.11 -0.04 1.90 2.31 1amlA2 ARG 5 HB3 0.10 -0.03 0.18 -0.04 1.80 2.01 1amlA2 ARG 5 HG2 0.11 0.02 0.07 -0.04 1.67 1.83 1amlA2 ARG 5 HG3 0.10 0.04 0.11 -0.04 1.67 1.89 1amlA2 ARG 5 HD2 0.13 0.06 -0.05 -0.04 3.22 3.32 1amlA2 ARG 5 HD3 0.25 -0.03 -0.05 -0.04 3.22 3.35 1amlA2 HIS 6 H 0.11 0.12 0.12 -0.55 8.41 8.22 1amlA2 HIS 6 HA -0.02 0.01 0.33 -0.75 4.63 4.19 1amlA2 HIS 6 HB2 -0.06 -0.07 -0.06 -0.04 3.26 3.04 1amlA2 HIS 6 HB3 -0.09 0.13 -0.09 -0.04 3.20 3.10 1amlA2 HIS 6 HD2 -0.05 0.01 0.02 -0.04 6.97 6.90 1amlA2 HIS 6 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1amlA2 ASP 7 H 0.02 -0.03 -0.82 -0.55 8.40 7.02 1amlA2 ASP 7 HA -0.11 0.07 0.51 -0.75 4.63 4.34 1amlA2 ASP 7 HB2 -0.07 0.24 -0.38 -0.04 2.71 2.46 1amlA2 ASP 7 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 1amlA2 SER 8 H -0.05 0.13 0.01 -0.55 8.46 8.00 1amlA2 SER 8 HA -0.02 0.22 0.86 -0.75 4.49 4.79 1amlA2 SER 8 HB2 -0.04 -0.16 0.15 -0.04 3.95 3.86 1amlA2 SER 8 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.87 1amlA2 GLY 9 H -0.32 -0.03 0.10 -0.55 8.43 7.63 1amlA2 GLY 9 HA2 -0.26 0.33 0.96 -0.51 4.01 4.53 1amlA2 GLY 9 HA3 -1.52 -0.04 0.30 -0.51 4.01 2.24 1amlA2 TYR 10 H -0.23 -0.05 0.01 -0.55 8.29 7.47 1amlA2 TYR 10 HA -0.04 0.26 0.56 -0.75 4.56 4.59 1amlA2 TYR 10 HB2 0.05 0.25 -0.24 -0.04 3.06 3.07 1amlA2 TYR 10 HB3 0.14 -0.19 -0.12 -0.04 2.98 2.77 1amlA2 TYR 10 HD2 0.09 0.11 0.01 -0.04 7.15 7.31 1amlA2 TYR 10 HE2 0.08 0.08 0.02 -0.04 6.85 6.99 1amlA2 GLU 11 H -0.43 -0.04 0.01 -0.55 8.60 7.60 1amlA2 GLU 11 HA -0.07 0.13 0.54 -0.75 4.29 4.14 1amlA2 GLU 11 HB2 -0.40 -0.07 -0.08 -0.04 2.09 1.51 1amlA2 GLU 11 HB3 -0.17 0.06 0.00 -0.04 1.99 1.84 1amlA2 GLU 11 HG2 -0.03 -0.00 0.28 -0.04 2.34 2.55 1amlA2 GLU 11 HG3 0.03 0.09 -0.19 -0.04 2.34 2.23 1amlA2 VAL 12 H -0.88 0.19 0.18 -0.55 8.24 7.18 1amlA2 VAL 12 HA -0.21 0.21 0.67 -0.75 4.13 4.04 1amlA2 VAL 12 HB -0.33 -0.02 0.17 -0.04 2.12 1.90 1amlA2 VAL 12 HG13 -0.21 0.02 -0.02 -0.04 0.97 0.72 1amlA2 VAL 12 HG23 -0.16 0.03 0.03 -0.04 0.95 0.82 1amlA2 HIS 13 H -0.25 -0.02 -0.02 -0.55 8.41 7.58 1amlA2 HIS 13 HA 0.03 0.25 0.90 -0.75 4.63 5.06 1amlA2 HIS 13 HB2 0.33 -0.02 0.15 -0.04 3.26 3.68 1amlA2 HIS 13 HB3 0.17 0.06 0.22 -0.04 3.20 3.61 1amlA2 HIS 13 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 1amlA2 HIS 13 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 1amlA2 HIS 14 H 0.07 0.07 -0.30 -0.55 8.41 7.71 1amlA2 HIS 14 HA 0.11 0.17 0.44 -0.75 4.63 4.60 1amlA2 HIS 14 HB2 0.22 0.19 -0.36 -0.04 3.26 3.27 1amlA2 HIS 14 HB3 0.10 -0.07 -0.16 -0.04 3.20 3.02 1amlA2 HIS 14 HD2 0.06 0.03 -0.14 -0.04 6.97 6.87 1amlA2 HIS 14 HE1 0.07 0.11 0.01 -0.04 7.75 7.89 1amlA2 GLN 15 H 0.10 0.18 -0.00 -0.55 8.47 8.20 1amlA2 GLN 15 HA 0.13 0.15 0.57 -0.75 4.36 4.45 1amlA2 GLN 15 HB2 0.04 0.12 0.10 -0.04 2.15 2.37 1amlA2 GLN 15 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 1amlA2 GLN 15 HG2 0.02 -0.02 0.17 -0.04 2.40 2.53 1amlA2 GLN 15 HG3 0.02 0.10 0.10 -0.04 2.39 2.57 1amlA2 GLN 15 HE21 0.13 0.01 -0.06 -0.04 6.97 7.01 1amlA2 GLN 15 HE22 0.09 0.07 0.03 -0.04 7.69 7.84 1amlA2 LYS 16 H 0.02 -0.04 -0.08 -0.55 8.42 7.77 1amlA2 LYS 16 HA 0.09 0.20 0.55 -0.75 4.32 4.41 1amlA2 LYS 16 HB2 -0.08 0.00 0.06 -0.04 1.87 1.81 1amlA2 LYS 16 HB3 -0.08 0.07 0.04 -0.04 1.79 1.78 1amlA2 LYS 16 HG2 -0.06 -0.03 0.10 -0.04 1.46 1.43 1amlA2 LYS 16 HG3 -0.10 0.07 0.07 -0.04 1.46 1.46 1amlA2 LYS 16 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 1amlA2 LYS 16 HD3 0.05 -0.07 -0.35 -0.04 1.68 1.26 1amlA2 LYS 16 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1amlA2 LYS 16 HE3 -0.05 0.03 0.01 -0.04 2.99 2.93 1amlA2 LEU 17 H 0.03 -0.14 -0.35 -0.55 8.37 7.36 1amlA2 LEU 17 HA 0.05 0.14 0.37 -0.75 4.35 4.16 1amlA2 LEU 17 HB2 -0.04 0.05 -0.04 -0.04 1.64 1.57 1amlA2 LEU 17 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1amlA2 LEU 17 HG 0.05 -0.25 -0.35 -0.04 1.64 1.05 1amlA2 LEU 17 HD13 0.14 0.03 -0.14 -0.04 0.93 0.91 1amlA2 LEU 17 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1amlA2 VAL 18 H -0.00 0.34 -0.23 -0.55 8.24 7.80 1amlA2 VAL 18 HA 0.01 0.02 0.33 -0.75 4.13 3.74 1amlA2 VAL 18 HB 0.05 0.09 0.23 -0.04 2.12 2.45 1amlA2 VAL 18 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 1amlA2 VAL 18 HG23 -0.10 -0.03 0.07 -0.04 0.95 0.85 1amlA2 PHE 19 H 0.17 0.29 -0.11 -0.55 8.34 8.13 1amlA2 PHE 19 HA 0.04 -0.01 0.29 -0.75 4.62 4.19 1amlA2 PHE 19 HB2 0.04 0.30 0.21 -0.04 3.15 3.66 1amlA2 PHE 19 HB3 0.08 0.06 -0.02 -0.04 3.06 3.13 1amlA2 PHE 19 HD2 0.03 -0.00 0.04 -0.04 7.28 7.31 1amlA2 PHE 19 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1amlA2 PHE 19 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1amlA2 PHE 20 H 0.34 0.20 -0.98 -0.55 8.34 7.35 1amlA2 PHE 20 HA 0.08 0.01 0.39 -0.75 4.62 4.34 1amlA2 PHE 20 HB2 0.03 0.15 0.18 -0.04 3.15 3.47 1amlA2 PHE 20 HB3 0.03 -0.00 0.21 -0.04 3.06 3.26 1amlA2 PHE 20 HD2 0.00 -0.03 -0.02 -0.04 7.28 7.20 1amlA2 PHE 20 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1amlA2 PHE 20 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1amlA2 ALA 21 H 0.19 0.58 0.25 -0.55 8.40 8.88 1amlA2 ALA 21 HA -0.03 -0.11 0.38 -0.75 4.34 3.83 1amlA2 ALA 21 HB3 0.03 -0.03 0.10 -0.04 1.41 1.48 1amlA2 GLU 22 H 0.05 0.51 -0.47 -0.55 8.60 8.15 1amlA2 GLU 22 HA -0.02 -0.03 0.37 -0.75 4.29 3.86 1amlA2 GLU 22 HB2 0.03 0.22 0.05 -0.04 2.09 2.36 1amlA2 GLU 22 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 1amlA2 GLU 22 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1amlA2 GLU 22 HG3 -0.01 -0.01 -0.32 -0.04 2.34 1.96 1amlA2 ASP 23 H 0.05 0.58 -0.12 -0.55 8.40 8.37 1amlA2 ASP 23 HA -0.01 0.09 0.70 -0.75 4.63 4.65 1amlA2 ASP 23 HB2 0.14 0.11 0.17 -0.04 2.71 3.09 1amlA2 ASP 23 HB3 -0.04 -0.04 0.14 -0.04 2.70 2.72 1amlA2 VAL 24 H -0.11 0.31 -0.64 -0.55 8.24 7.25 1amlA2 VAL 24 HA -0.29 0.09 0.64 -0.75 4.13 3.82 1amlA2 VAL 24 HB -0.13 0.22 0.30 -0.04 2.12 2.46 1amlA2 VAL 24 HG13 -0.10 -0.03 -0.16 -0.04 0.97 0.64 1amlA2 VAL 24 HG23 -0.53 -0.05 -0.36 -0.04 0.95 -0.03 1amlA2 GLY 25 H -0.06 0.27 0.12 -0.55 8.43 8.21 1amlA2 GLY 25 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 1amlA2 GLY 25 HA3 -0.04 0.19 0.62 -0.51 4.01 4.27 1amlA2 SER 26 H -0.03 0.06 0.10 -0.55 8.46 8.05 1amlA2 SER 26 HA -0.02 -0.03 0.38 -0.75 4.49 4.07 1amlA2 SER 26 HB2 -0.01 0.19 -0.07 -0.04 3.95 4.02 1amlA2 SER 26 HB3 -0.01 0.01 0.20 -0.04 3.93 4.09 1amlA2 ASN 27 H -0.04 0.01 -0.26 -0.55 8.53 7.69 1amlA2 ASN 27 HA -0.02 0.23 0.52 -0.75 4.76 4.73 1amlA2 ASN 27 HB2 -0.07 0.08 -0.09 -0.04 2.88 2.77 1amlA2 ASN 27 HB3 -0.03 -0.09 -0.01 -0.04 2.79 2.62 1amlA2 ASN 27 HD21 -0.04 0.16 -0.03 -0.04 7.03 7.08 1amlA2 ASN 27 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.66 1amlA2 LYS 28 H -0.01 0.13 -0.62 -0.55 8.42 7.37 1amlA2 LYS 28 HA 0.01 0.14 0.31 -0.75 4.32 4.02 1amlA2 LYS 28 HB2 0.02 -0.13 0.14 -0.04 1.87 1.86 1amlA2 LYS 28 HB3 0.02 0.32 -0.18 -0.04 1.79 1.91 1amlA2 LYS 28 HG2 0.02 -0.05 -0.26 -0.04 1.46 1.13 1amlA2 LYS 28 HG3 0.02 -0.19 -0.30 -0.04 1.46 0.94 1amlA2 LYS 28 HD2 0.04 -0.12 -0.04 -0.04 1.69 1.52 1amlA2 LYS 28 HD3 0.04 0.08 -0.05 -0.04 1.68 1.71 1amlA2 LYS 28 HE2 0.04 0.08 -0.18 -0.04 2.99 2.88 1amlA2 LYS 28 HE3 0.07 -0.03 -0.09 -0.04 2.99 2.89 1amlA2 GLY 29 H 0.01 0.16 0.01 -0.55 8.43 8.07 1amlA2 GLY 29 HA2 0.01 0.06 0.51 -0.51 4.01 4.07 1amlA2 GLY 29 HA3 0.01 0.14 0.35 -0.51 4.01 4.00 1amlA2 ALA 30 H 0.02 0.06 0.09 -0.55 8.40 8.01 1amlA2 ALA 30 HA 0.01 0.33 0.99 -0.75 4.34 4.92 1amlA2 ALA 30 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1amlA2 ILE 31 H 0.02 0.12 0.14 -0.55 8.25 7.98 1amlA2 ILE 31 HA 0.02 0.11 0.35 -0.75 4.18 3.91 1amlA2 ILE 31 HB 0.03 -0.01 0.03 -0.04 1.89 1.91 1amlA2 ILE 31 HG12 0.03 0.07 0.04 -0.04 1.49 1.59 1amlA2 ILE 31 HG13 0.02 -0.01 0.07 -0.04 1.21 1.26 1amlA2 ILE 31 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1amlA2 ILE 31 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 1amlA2 ILE 32 H 0.01 -0.07 -0.78 -0.55 8.25 6.87 1amlA2 ILE 32 HA 0.01 0.06 0.33 -0.75 4.18 3.84 1amlA2 ILE 32 HB 0.01 -0.01 -0.13 -0.04 1.89 1.72 1amlA2 ILE 32 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 1amlA2 ILE 32 HG13 0.01 -0.13 -0.09 -0.04 1.21 0.97 1amlA2 ILE 32 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1amlA2 ILE 32 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 1amlA2 GLY 33 H 0.01 0.26 -0.21 -0.55 8.43 7.94 1amlA2 GLY 33 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 1amlA2 GLY 33 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 1amlA2 LEU 34 H 0.01 0.15 -0.87 -0.55 8.37 7.11 1amlA2 LEU 34 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1amlA2 LEU 34 HB2 0.01 0.20 0.18 -0.04 1.64 2.00 1amlA2 LEU 34 HB3 0.01 -0.07 0.15 -0.04 1.64 1.70 1amlA2 LEU 34 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 1amlA2 LEU 34 HD13 0.01 0.00 -0.05 -0.04 0.93 0.84 1amlA2 LEU 34 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1amlA2 MET 35 H 0.02 0.24 0.12 -0.55 8.47 8.29 1amlA2 MET 35 HA 0.02 -0.03 0.34 -0.75 4.52 4.10 1amlA2 MET 35 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 1amlA2 MET 35 HB3 0.02 -0.05 0.15 -0.04 2.03 2.11 1amlA2 MET 35 HG2 0.02 -0.02 0.13 -0.04 2.63 2.72 1amlA2 MET 35 HG3 0.01 0.16 -0.27 -0.04 2.56 2.42 1amlA2 MET 35 HE3 0.01 0.01 -0.11 -0.04 2.10 1.96 1amlA2 VAL 36 H 0.01 0.33 -1.06 -0.55 8.24 6.97 1amlA2 VAL 36 HA 0.01 0.03 0.48 -0.75 4.13 3.90 1amlA2 VAL 36 HB 0.01 0.10 -0.00 -0.04 2.12 2.19 1amlA2 VAL 36 HG13 0.00 -0.02 0.11 -0.04 0.97 1.02 1amlA2 VAL 36 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1amlA2 GLY 37 H 0.00 0.18 -0.78 -0.55 8.43 7.29 1amlA2 GLY 37 HA2 -0.00 0.03 0.51 -0.51 4.01 4.04 1amlA2 GLY 37 HA3 0.00 -0.04 0.31 -0.51 4.01 3.78 1amlA2 GLY 38 H 0.00 0.28 0.08 -0.55 8.43 8.25 1amlA2 GLY 38 HA2 0.00 -0.16 0.38 -0.51 4.01 3.73 1amlA2 GLY 38 HA3 0.00 0.10 0.38 -0.51 4.01 3.99 1amlA2 VAL 39 H -0.00 0.01 0.12 -0.55 8.24 7.81 1amlA2 VAL 39 HA -0.00 0.29 0.76 -0.75 4.13 4.42 1amlA2 VAL 39 HB -0.00 0.04 0.07 -0.04 2.12 2.19 1amlA2 VAL 39 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1amlA2 VAL 39 HG23 -0.00 -0.04 -0.06 -0.04 0.95 0.81 1amlA2 VAL 40 H -0.00 -0.11 -0.04 -0.55 8.24 7.53 1amlA2 VAL 40 HA -0.01 0.14 0.31 -0.75 4.13 3.82 1amlA2 VAL 40 HB -0.01 0.05 0.06 -0.04 2.12 2.18 1amlA2 VAL 40 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.92 1amlA2 VAL 40 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94