============================================================================= 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 17.141 -0.153 -4.635 -99.200 -91.000 HIS 6 0.900 14.825 -4.957 3.897 -99.200 -91.000 TYR 10 0.840 27.830 5.566 10.795 -99.200 -91.000 HIS 13 0.900 31.989 9.984 7.159 -99.200 -91.000 HIS 14 0.900 28.480 1.400 5.879 -99.200 -91.000 PHE 19 1.000 24.530 6.164 -5.977 -99.200 -91.000 PHE 20 1.000 32.952 9.557 -4.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA7 ASP 1 HA 0.04 -0.14 0.23 -0.75 4.63 4.01 1amlA7 ASP 1 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1amlA7 ASP 1 HB3 0.02 0.11 -0.04 -0.04 2.70 2.75 1amlA7 ALA 2 H 0.08 0.01 0.07 -0.55 8.40 8.02 1amlA7 ALA 2 HA 0.05 0.06 0.33 -0.75 4.34 4.02 1amlA7 ALA 2 HB3 0.09 -0.01 0.05 -0.04 1.41 1.49 1amlA7 GLU 3 H 0.10 0.13 0.08 -0.55 8.60 8.37 1amlA7 GLU 3 HA 0.01 0.19 0.88 -0.75 4.29 4.62 1amlA7 GLU 3 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1amlA7 GLU 3 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1amlA7 GLU 3 HG2 -0.10 -0.04 -0.01 -0.04 2.34 2.15 1amlA7 GLU 3 HG3 -0.03 0.21 -0.15 -0.04 2.34 2.33 1amlA7 PHE 4 H -0.07 0.11 -0.05 -0.55 8.34 7.78 1amlA7 PHE 4 HA -0.03 0.13 0.55 -0.75 4.62 4.51 1amlA7 PHE 4 HB2 -0.03 0.01 0.03 -0.04 3.15 3.12 1amlA7 PHE 4 HB3 -0.03 0.07 -0.29 -0.04 3.06 2.77 1amlA7 PHE 4 HD2 -0.04 -0.04 -0.30 -0.04 7.28 6.86 1amlA7 PHE 4 HE2 -0.06 0.01 -0.07 -0.04 7.38 7.22 1amlA7 PHE 4 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 1amlA7 ARG 5 H -1.57 0.06 0.03 -0.55 8.46 6.43 1amlA7 ARG 5 HA -0.39 0.19 0.91 -0.75 4.34 4.30 1amlA7 ARG 5 HB2 -2.08 -0.08 0.09 -0.04 1.90 -0.21 1amlA7 ARG 5 HB3 -0.52 0.07 0.17 -0.04 1.80 1.48 1amlA7 ARG 5 HG2 -0.22 -0.06 -0.01 -0.04 1.67 1.34 1amlA7 ARG 5 HG3 -0.22 0.08 0.01 -0.04 1.67 1.50 1amlA7 ARG 5 HD2 -0.38 -0.03 -0.43 -0.04 3.22 2.35 1amlA7 ARG 5 HD3 0.09 -0.04 -0.09 -0.04 3.22 3.15 1amlA7 HIS 6 H -0.07 0.17 -0.05 -0.55 8.41 7.92 1amlA7 HIS 6 HA -0.11 0.05 0.36 -0.75 4.63 4.18 1amlA7 HIS 6 HB2 -0.07 0.01 0.09 -0.04 3.26 3.25 1amlA7 HIS 6 HB3 -0.06 0.07 0.14 -0.04 3.20 3.30 1amlA7 HIS 6 HD2 -0.03 0.02 0.01 -0.04 6.97 6.93 1amlA7 HIS 6 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1amlA7 ASP 7 H -0.11 0.02 0.12 -0.55 8.40 7.88 1amlA7 ASP 7 HA -0.01 -0.00 0.32 -0.75 4.63 4.18 1amlA7 ASP 7 HB2 -0.17 -0.03 0.12 -0.04 2.71 2.58 1amlA7 ASP 7 HB3 -0.07 0.11 0.03 -0.04 2.70 2.73 1amlA7 SER 8 H -0.04 0.03 0.04 -0.55 8.46 7.95 1amlA7 SER 8 HA -0.01 0.24 0.71 -0.75 4.49 4.68 1amlA7 SER 8 HB2 -0.03 0.02 0.00 -0.04 3.95 3.90 1amlA7 SER 8 HB3 0.02 -0.09 0.08 -0.04 3.93 3.89 1amlA7 GLY 9 H -0.03 -0.03 -0.02 -0.55 8.43 7.80 1amlA7 GLY 9 HA2 -0.11 0.28 0.91 -0.51 4.01 4.58 1amlA7 GLY 9 HA3 -0.33 -0.01 0.29 -0.51 4.01 3.45 1amlA7 TYR 10 H -0.55 -0.00 0.05 -0.55 8.29 7.24 1amlA7 TYR 10 HA -0.14 0.30 0.91 -0.75 4.56 4.87 1amlA7 TYR 10 HB2 -0.17 0.11 0.01 -0.04 3.06 2.97 1amlA7 TYR 10 HB3 -0.13 -0.05 0.16 -0.04 2.98 2.91 1amlA7 TYR 10 HD2 0.09 0.13 -0.12 -0.04 7.15 7.22 1amlA7 TYR 10 HE2 0.06 0.02 -0.04 -0.04 6.85 6.85 1amlA7 GLU 11 H -0.30 0.19 0.06 -0.55 8.60 8.00 1amlA7 GLU 11 HA -0.27 0.23 0.57 -0.75 4.29 4.06 1amlA7 GLU 11 HB2 -1.81 0.02 -0.09 -0.04 2.09 0.17 1amlA7 GLU 11 HB3 -0.40 -0.15 0.19 -0.04 1.99 1.59 1amlA7 GLU 11 HG2 -0.28 0.10 0.21 -0.04 2.34 2.33 1amlA7 GLU 11 HG3 -0.55 0.06 -0.28 -0.04 2.34 1.53 1amlA7 VAL 12 H -0.13 0.30 0.16 -0.55 8.24 8.02 1amlA7 VAL 12 HA 0.00 -0.02 0.44 -0.75 4.13 3.81 1amlA7 VAL 12 HB 0.02 0.06 0.05 -0.04 2.12 2.22 1amlA7 VAL 12 HG13 0.00 0.01 0.09 -0.04 0.97 1.04 1amlA7 VAL 12 HG23 -0.03 0.03 0.13 -0.04 0.95 1.05 1amlA7 HIS 13 H 0.06 0.02 -0.74 -0.55 8.41 7.20 1amlA7 HIS 13 HA 0.12 0.16 0.61 -0.75 4.63 4.77 1amlA7 HIS 13 HB2 0.23 -0.04 0.05 -0.04 3.26 3.46 1amlA7 HIS 13 HB3 0.44 0.03 0.17 -0.04 3.20 3.80 1amlA7 HIS 13 HD2 0.10 0.01 0.06 -0.04 6.97 7.10 1amlA7 HIS 13 HE1 0.06 0.02 -0.01 -0.04 7.75 7.77 1amlA7 HIS 14 H 0.16 0.11 -0.61 -0.55 8.41 7.51 1amlA7 HIS 14 HA 0.17 0.19 0.63 -0.75 4.63 4.87 1amlA7 HIS 14 HB2 0.44 0.02 -0.15 -0.04 3.26 3.53 1amlA7 HIS 14 HB3 0.11 -0.07 0.12 -0.04 3.20 3.32 1amlA7 HIS 14 HD2 0.14 0.10 0.08 -0.04 6.97 7.25 1amlA7 HIS 14 HE1 0.05 0.09 -0.01 -0.04 7.75 7.83 1amlA7 GLN 15 H 0.15 0.32 0.12 -0.55 8.47 8.51 1amlA7 GLN 15 HA 0.11 0.18 0.65 -0.75 4.36 4.55 1amlA7 GLN 15 HB2 0.07 -0.05 0.13 -0.04 2.15 2.26 1amlA7 GLN 15 HB3 0.07 0.10 0.04 -0.04 2.02 2.20 1amlA7 GLN 15 HG2 0.07 0.08 -0.02 -0.04 2.40 2.49 1amlA7 GLN 15 HG3 0.16 -0.14 -0.05 -0.04 2.39 2.32 1amlA7 GLN 15 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.88 1amlA7 GLN 15 HE22 0.03 0.07 -0.03 -0.04 7.69 7.71 1amlA7 LYS 16 H 0.07 0.15 0.15 -0.55 8.42 8.23 1amlA7 LYS 16 HA 0.14 0.05 0.31 -0.75 4.32 4.08 1amlA7 LYS 16 HB2 0.02 0.20 0.19 -0.04 1.87 2.24 1amlA7 LYS 16 HB3 0.04 0.05 0.04 -0.04 1.79 1.87 1amlA7 LYS 16 HG2 0.05 -0.10 0.16 -0.04 1.46 1.52 1amlA7 LYS 16 HG3 0.01 0.04 0.09 -0.04 1.46 1.55 1amlA7 LYS 16 HD2 -0.01 0.04 0.05 -0.04 1.69 1.74 1amlA7 LYS 16 HD3 0.12 -0.04 0.03 -0.04 1.68 1.75 1amlA7 LYS 16 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1amlA7 LYS 16 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1amlA7 LEU 17 H 0.06 -0.08 -1.04 -0.55 8.37 6.77 1amlA7 LEU 17 HA 0.12 0.06 0.37 -0.75 4.35 4.15 1amlA7 LEU 17 HB2 -0.03 0.13 -0.02 -0.04 1.64 1.67 1amlA7 LEU 17 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1amlA7 LEU 17 HG 0.03 -0.24 -0.40 -0.04 1.64 0.99 1amlA7 LEU 17 HD13 0.07 0.03 -0.19 -0.04 0.93 0.79 1amlA7 LEU 17 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.67 1amlA7 VAL 18 H 0.04 0.29 -0.05 -0.55 8.24 7.97 1amlA7 VAL 18 HA 0.05 0.04 0.40 -0.75 4.13 3.87 1amlA7 VAL 18 HB 0.06 0.14 0.35 -0.04 2.12 2.63 1amlA7 VAL 18 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1amlA7 VAL 18 HG23 -0.01 0.03 0.13 -0.04 0.95 1.06 1amlA7 PHE 19 H 0.17 0.27 -0.02 -0.55 8.34 8.20 1amlA7 PHE 19 HA 0.04 -0.00 0.29 -0.75 4.62 4.19 1amlA7 PHE 19 HB2 0.02 -0.04 0.02 -0.04 3.15 3.11 1amlA7 PHE 19 HB3 -0.02 0.10 -0.05 -0.04 3.06 3.05 1amlA7 PHE 19 HD2 0.00 -0.03 0.06 -0.04 7.28 7.28 1amlA7 PHE 19 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1amlA7 PHE 19 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1amlA7 PHE 20 H 0.30 0.26 -0.89 -0.55 8.34 7.45 1amlA7 PHE 20 HA 0.03 -0.02 0.41 -0.75 4.62 4.28 1amlA7 PHE 20 HB2 0.02 0.17 0.22 -0.04 3.15 3.52 1amlA7 PHE 20 HB3 0.02 -0.01 0.20 -0.04 3.06 3.23 1amlA7 PHE 20 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1amlA7 PHE 20 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 1amlA7 PHE 20 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1amlA7 ALA 21 H 0.22 0.61 0.29 -0.55 8.40 8.98 1amlA7 ALA 21 HA 0.08 -0.17 0.38 -0.75 4.34 3.88 1amlA7 ALA 21 HB3 0.06 0.07 0.19 -0.04 1.41 1.69 1amlA7 GLU 22 H 0.16 0.50 -0.45 -0.55 8.60 8.26 1amlA7 GLU 22 HA 0.08 -0.03 0.36 -0.75 4.29 3.95 1amlA7 GLU 22 HB2 0.23 0.19 0.06 -0.04 2.09 2.53 1amlA7 GLU 22 HB3 0.09 -0.04 -0.00 -0.04 1.99 1.99 1amlA7 GLU 22 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.26 1amlA7 GLU 22 HG3 0.08 0.03 -0.31 -0.04 2.34 2.10 1amlA7 ASP 23 H 0.20 0.53 -0.12 -0.55 8.40 8.46 1amlA7 ASP 23 HA 0.09 0.08 0.72 -0.75 4.63 4.77 1amlA7 ASP 23 HB2 0.07 0.12 0.18 -0.04 2.71 3.05 1amlA7 ASP 23 HB3 0.02 -0.08 0.15 -0.04 2.70 2.75 1amlA7 VAL 24 H 0.13 0.36 -0.68 -0.55 8.24 7.51 1amlA7 VAL 24 HA 0.14 0.04 0.64 -0.75 4.13 4.19 1amlA7 VAL 24 HB 0.09 0.36 0.17 -0.04 2.12 2.69 1amlA7 VAL 24 HG13 0.02 -0.08 -0.05 -0.04 0.97 0.81 1amlA7 VAL 24 HG23 0.16 -0.02 -0.28 -0.04 0.95 0.76 1amlA7 GLY 25 H 0.04 0.03 0.12 -0.55 8.43 8.08 1amlA7 GLY 25 HA2 0.03 0.20 0.59 -0.51 4.01 4.32 1amlA7 GLY 25 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 1amlA7 SER 26 H 0.01 0.01 -0.01 -0.55 8.46 7.93 1amlA7 SER 26 HA 0.01 0.09 0.29 -0.75 4.49 4.13 1amlA7 SER 26 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1amlA7 SER 26 HB3 0.01 0.08 0.13 -0.04 3.93 4.11 1amlA7 ASN 27 H -0.00 0.12 -0.01 -0.55 8.53 8.09 1amlA7 ASN 27 HA -0.02 0.22 0.81 -0.75 4.76 5.02 1amlA7 ASN 27 HB2 -0.04 -0.07 0.13 -0.04 2.88 2.86 1amlA7 ASN 27 HB3 -0.06 0.07 0.02 -0.04 2.79 2.78 1amlA7 ASN 27 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.95 1amlA7 ASN 27 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.61 1amlA7 LYS 28 H -0.01 0.13 -0.01 -0.55 8.42 7.97 1amlA7 LYS 28 HA -0.01 0.07 0.70 -0.75 4.32 4.33 1amlA7 LYS 28 HB2 -0.03 0.02 -0.20 -0.04 1.87 1.61 1amlA7 LYS 28 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 1amlA7 LYS 28 HG2 -0.01 -0.08 -0.27 -0.04 1.46 1.06 1amlA7 LYS 28 HG3 -0.02 0.06 -0.15 -0.04 1.46 1.32 1amlA7 LYS 28 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1amlA7 LYS 28 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.56 1amlA7 LYS 28 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.86 1amlA7 LYS 28 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1amlA7 GLY 29 H 0.00 -0.00 -0.13 -0.55 8.43 7.75 1amlA7 GLY 29 HA2 0.02 0.32 0.89 -0.51 4.01 4.72 1amlA7 GLY 29 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 1amlA7 ALA 30 H 0.01 0.06 0.10 -0.55 8.40 8.02 1amlA7 ALA 30 HA 0.01 0.35 0.89 -0.75 4.34 4.84 1amlA7 ALA 30 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1amlA7 ILE 31 H 0.01 0.17 0.15 -0.55 8.25 8.03 1amlA7 ILE 31 HA 0.00 0.12 0.37 -0.75 4.18 3.92 1amlA7 ILE 31 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 1amlA7 ILE 31 HG12 0.00 0.09 0.07 -0.04 1.49 1.60 1amlA7 ILE 31 HG13 0.01 -0.07 0.14 -0.04 1.21 1.24 1amlA7 ILE 31 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1amlA7 ILE 31 HD13 0.01 0.01 0.07 -0.04 0.88 0.92 1amlA7 ILE 32 H 0.00 -0.06 -0.35 -0.55 8.25 7.29 1amlA7 ILE 32 HA -0.00 0.14 0.49 -0.75 4.18 4.06 1amlA7 ILE 32 HB -0.00 -0.37 0.02 -0.04 1.89 1.50 1amlA7 ILE 32 HG12 -0.00 -0.14 -0.03 -0.04 1.49 1.28 1amlA7 ILE 32 HG13 -0.00 0.33 0.00 -0.04 1.21 1.49 1amlA7 ILE 32 HG23 -0.01 0.12 -0.00 -0.04 0.93 1.00 1amlA7 ILE 32 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1amlA7 GLY 33 H 0.00 -0.01 -0.55 -0.55 8.43 7.33 1amlA7 GLY 33 HA2 -0.00 0.10 0.38 -0.51 4.01 3.97 1amlA7 GLY 33 HA3 0.00 0.09 0.18 -0.51 4.01 3.77 1amlA7 LEU 34 H 0.00 0.10 -0.98 -0.55 8.37 6.94 1amlA7 LEU 34 HA 0.01 0.19 0.76 -0.75 4.35 4.55 1amlA7 LEU 34 HB2 0.01 0.01 -0.09 -0.04 1.64 1.53 1amlA7 LEU 34 HB3 0.00 0.07 0.13 -0.04 1.64 1.81 1amlA7 LEU 34 HG 0.00 -0.01 -0.34 -0.04 1.64 1.25 1amlA7 LEU 34 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1amlA7 LEU 34 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1amlA7 MET 35 H 0.00 0.41 0.12 -0.55 8.47 8.45 1amlA7 MET 35 HA 0.00 -0.00 0.40 -0.75 4.52 4.16 1amlA7 MET 35 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 1amlA7 MET 35 HB3 -0.00 0.04 0.20 -0.04 2.03 2.23 1amlA7 MET 35 HG2 -0.00 0.19 0.16 -0.04 2.63 2.94 1amlA7 MET 35 HG3 -0.00 0.04 -0.28 -0.04 2.56 2.28 1amlA7 MET 35 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1amlA7 VAL 36 H -0.00 0.16 -0.71 -0.55 8.24 7.14 1amlA7 VAL 36 HA -0.00 0.09 0.49 -0.75 4.13 3.95 1amlA7 VAL 36 HB -0.00 0.05 -0.04 -0.04 2.12 2.08 1amlA7 VAL 36 HG13 -0.00 -0.00 0.07 -0.04 0.97 1.00 1amlA7 VAL 36 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1amlA7 GLY 37 H 0.00 0.31 -0.76 -0.55 8.43 7.43 1amlA7 GLY 37 HA2 0.00 0.12 0.56 -0.51 4.01 4.19 1amlA7 GLY 37 HA3 0.00 -0.05 0.33 -0.51 4.01 3.78 1amlA7 GLY 38 H 0.00 0.07 0.11 -0.55 8.43 8.06 1amlA7 GLY 38 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1amlA7 GLY 38 HA3 -0.00 0.25 0.81 -0.51 4.01 4.56 1amlA7 VAL 39 H 0.00 -0.05 0.08 -0.55 8.24 7.72 1amlA7 VAL 39 HA 0.00 -0.04 0.28 -0.75 4.13 3.62 1amlA7 VAL 39 HB -0.00 -0.03 0.17 -0.04 2.12 2.22 1amlA7 VAL 39 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 1amlA7 VAL 39 HG23 -0.00 0.05 -0.25 -0.04 0.95 0.71 1amlA7 VAL 40 H 0.00 -0.08 -0.78 -0.55 8.24 6.83 1amlA7 VAL 40 HA -0.00 0.04 0.06 -0.75 4.13 3.48 1amlA7 VAL 40 HB 0.00 -0.07 -0.17 -0.04 2.12 1.84 1amlA7 VAL 40 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1amlA7 VAL 40 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91