============================================================================= 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 12.867 -9.891 3.808 -99.200 -91.000 HIS 6 0.900 16.677 -2.264 1.802 -99.200 -91.000 TYR 10 0.840 22.103 2.066 0.397 -99.200 -91.000 HIS 13 0.900 25.746 1.699 6.558 -99.200 -91.000 HIS 14 0.900 26.028 1.715 -2.653 -99.200 -91.000 PHE 19 1.000 30.474 12.210 -3.433 -99.200 -91.000 PHE 20 1.000 38.250 7.051 0.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA3 ASP 1 HA 0.03 -0.03 0.20 -0.75 4.63 4.07 1amlA3 ASP 1 HB2 0.04 -0.06 0.05 -0.04 2.71 2.70 1amlA3 ASP 1 HB3 0.03 -0.01 -0.06 -0.04 2.70 2.62 1amlA3 ALA 2 H 0.13 0.11 0.08 -0.55 8.40 8.18 1amlA3 ALA 2 HA 0.11 0.07 0.46 -0.75 4.34 4.23 1amlA3 ALA 2 HB3 0.28 -0.02 0.06 -0.04 1.41 1.69 1amlA3 GLU 3 H 0.19 0.15 0.05 -0.55 8.60 8.44 1amlA3 GLU 3 HA -0.14 0.15 0.77 -0.75 4.29 4.32 1amlA3 GLU 3 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1amlA3 GLU 3 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 1amlA3 GLU 3 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1amlA3 GLU 3 HG3 0.01 0.06 -0.16 -0.04 2.34 2.21 1amlA3 PHE 4 H -0.98 0.12 -0.05 -0.55 8.34 6.88 1amlA3 PHE 4 HA 0.02 0.25 0.95 -0.75 4.62 5.08 1amlA3 PHE 4 HB2 -0.00 0.03 -0.03 -0.04 3.15 3.11 1amlA3 PHE 4 HB3 0.00 0.04 -0.03 -0.04 3.06 3.03 1amlA3 PHE 4 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.03 1amlA3 PHE 4 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.28 1amlA3 PHE 4 HZ -0.02 0.05 -0.02 -0.04 7.32 7.29 1amlA3 ARG 5 H -0.92 0.08 0.07 -0.55 8.46 7.14 1amlA3 ARG 5 HA -0.02 0.12 0.54 -0.75 4.34 4.22 1amlA3 ARG 5 HB2 -0.14 -0.03 0.18 -0.04 1.90 1.86 1amlA3 ARG 5 HB3 -0.22 0.03 0.25 -0.04 1.80 1.81 1amlA3 ARG 5 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 1amlA3 ARG 5 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1amlA3 ARG 5 HD2 0.10 0.04 -0.07 -0.04 3.22 3.25 1amlA3 ARG 5 HD3 0.30 -0.06 -0.02 -0.04 3.22 3.40 1amlA3 HIS 6 H 0.00 0.54 -0.02 -0.55 8.41 8.38 1amlA3 HIS 6 HA -0.13 0.07 0.78 -0.75 4.63 4.60 1amlA3 HIS 6 HB2 -0.15 -0.10 -0.34 -0.04 3.26 2.63 1amlA3 HIS 6 HB3 -0.09 0.09 -0.01 -0.04 3.20 3.15 1amlA3 HIS 6 HD2 -0.18 -0.01 -0.07 -0.04 6.97 6.66 1amlA3 HIS 6 HE1 -0.39 -0.05 0.02 -0.04 7.75 7.28 1amlA3 ASP 7 H 0.08 0.11 0.05 -0.55 8.40 8.08 1amlA3 ASP 7 HA 0.05 0.08 0.33 -0.75 4.63 4.34 1amlA3 ASP 7 HB2 0.12 -0.00 0.01 -0.04 2.71 2.79 1amlA3 ASP 7 HB3 0.11 -0.07 0.05 -0.04 2.70 2.75 1amlA3 SER 8 H 0.06 0.14 0.10 -0.55 8.46 8.22 1amlA3 SER 8 HA 0.02 0.25 0.82 -0.75 4.49 4.82 1amlA3 SER 8 HB2 0.02 0.00 0.21 -0.04 3.95 4.15 1amlA3 SER 8 HB3 0.03 0.07 0.06 -0.04 3.93 4.04 1amlA3 GLY 9 H 0.11 0.08 -0.49 -0.55 8.43 7.58 1amlA3 GLY 9 HA2 0.07 0.11 0.49 -0.51 4.01 4.17 1amlA3 GLY 9 HA3 0.08 0.04 0.34 -0.51 4.01 3.96 1amlA3 TYR 10 H 0.18 0.16 -0.09 -0.55 8.29 7.99 1amlA3 TYR 10 HA 0.12 0.16 0.41 -0.75 4.56 4.49 1amlA3 TYR 10 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 1amlA3 TYR 10 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 1amlA3 TYR 10 HD2 0.04 -0.00 0.03 -0.04 7.15 7.17 1amlA3 TYR 10 HE2 -0.10 0.07 0.04 -0.04 6.85 6.82 1amlA3 GLU 11 H -0.25 0.19 0.03 -0.55 8.60 8.03 1amlA3 GLU 11 HA -0.14 0.02 0.36 -0.75 4.29 3.79 1amlA3 GLU 11 HB2 -0.00 0.15 -0.23 -0.04 2.09 1.96 1amlA3 GLU 11 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 1amlA3 GLU 11 HG2 0.03 0.06 -0.01 -0.04 2.34 2.37 1amlA3 GLU 11 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 1amlA3 VAL 12 H -0.04 0.32 0.35 -0.55 8.24 8.32 1amlA3 VAL 12 HA -0.07 -0.08 0.39 -0.75 4.13 3.62 1amlA3 VAL 12 HB -0.11 0.14 0.05 -0.04 2.12 2.16 1amlA3 VAL 12 HG13 -0.11 -0.01 0.07 -0.04 0.97 0.88 1amlA3 VAL 12 HG23 -0.04 0.01 0.11 -0.04 0.95 0.99 1amlA3 HIS 13 H -0.07 0.21 -1.19 -0.55 8.41 6.81 1amlA3 HIS 13 HA -0.02 0.18 0.67 -0.75 4.63 4.71 1amlA3 HIS 13 HB2 0.08 0.09 0.05 -0.04 3.26 3.44 1amlA3 HIS 13 HB3 0.18 -0.02 0.18 -0.04 3.20 3.50 1amlA3 HIS 13 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 1amlA3 HIS 13 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1amlA3 HIS 14 H -0.05 0.19 -0.58 -0.55 8.41 7.42 1amlA3 HIS 14 HA -0.01 0.10 0.39 -0.75 4.63 4.35 1amlA3 HIS 14 HB2 -0.82 0.25 -0.21 -0.04 3.26 2.45 1amlA3 HIS 14 HB3 -0.43 -0.13 0.02 -0.04 3.20 2.62 1amlA3 HIS 14 HD2 0.03 -0.04 -0.08 -0.04 6.97 6.84 1amlA3 HIS 14 HE1 0.11 0.04 0.02 -0.04 7.75 7.88 1amlA3 GLN 15 H -0.02 0.47 0.13 -0.55 8.47 8.50 1amlA3 GLN 15 HA 0.07 0.01 0.45 -0.75 4.36 4.13 1amlA3 GLN 15 HB2 0.09 0.00 0.03 -0.04 2.15 2.24 1amlA3 GLN 15 HB3 0.27 0.04 0.04 -0.04 2.02 2.34 1amlA3 GLN 15 HG2 -0.01 0.09 0.11 -0.04 2.40 2.55 1amlA3 GLN 15 HG3 0.08 0.05 0.02 -0.04 2.39 2.50 1amlA3 GLN 15 HE21 -0.03 -0.03 0.06 -0.04 6.97 6.94 1amlA3 GLN 15 HE22 0.28 0.07 -0.01 -0.04 7.69 7.98 1amlA3 LYS 16 H 0.01 0.17 -0.11 -0.55 8.42 7.93 1amlA3 LYS 16 HA 0.04 0.04 0.25 -0.75 4.32 3.89 1amlA3 LYS 16 HB2 -0.04 0.11 0.06 -0.04 1.87 1.97 1amlA3 LYS 16 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 1amlA3 LYS 16 HG2 -0.05 -0.12 0.10 -0.04 1.46 1.35 1amlA3 LYS 16 HG3 -0.07 0.07 0.09 -0.04 1.46 1.50 1amlA3 LYS 16 HD2 -0.04 0.02 0.06 -0.04 1.69 1.69 1amlA3 LYS 16 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.50 1amlA3 LYS 16 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.88 1amlA3 LYS 16 HE3 -0.06 0.03 0.03 -0.04 2.99 2.94 1amlA3 LEU 17 H -0.01 0.08 -1.11 -0.55 8.37 6.78 1amlA3 LEU 17 HA -0.00 0.09 0.56 -0.75 4.35 4.24 1amlA3 LEU 17 HB2 -0.14 -0.00 0.18 -0.04 1.64 1.63 1amlA3 LEU 17 HB3 -0.05 -0.00 0.04 -0.04 1.64 1.59 1amlA3 LEU 17 HG -0.06 -0.05 -0.05 -0.04 1.64 1.43 1amlA3 LEU 17 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1amlA3 LEU 17 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1amlA3 VAL 18 H -0.11 0.50 0.21 -0.55 8.24 8.30 1amlA3 VAL 18 HA -0.01 0.01 0.41 -0.75 4.13 3.79 1amlA3 VAL 18 HB -0.03 -0.07 0.16 -0.04 2.12 2.13 1amlA3 VAL 18 HG13 -0.04 0.00 0.02 -0.04 0.97 0.91 1amlA3 VAL 18 HG23 -0.18 0.03 0.07 -0.04 0.95 0.82 1amlA3 PHE 19 H 0.12 0.21 0.06 -0.55 8.34 8.18 1amlA3 PHE 19 HA 0.00 -0.04 0.24 -0.75 4.62 4.07 1amlA3 PHE 19 HB2 0.01 0.07 -0.22 -0.04 3.15 2.97 1amlA3 PHE 19 HB3 0.04 0.08 -0.20 -0.04 3.06 2.94 1amlA3 PHE 19 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 1amlA3 PHE 19 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1amlA3 PHE 19 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 1amlA3 PHE 20 H 0.30 0.23 -1.06 -0.55 8.34 7.26 1amlA3 PHE 20 HA 0.08 -0.02 0.41 -0.75 4.62 4.34 1amlA3 PHE 20 HB2 0.03 0.24 0.24 -0.04 3.15 3.62 1amlA3 PHE 20 HB3 0.02 0.00 0.28 -0.04 3.06 3.31 1amlA3 PHE 20 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.19 1amlA3 PHE 20 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1amlA3 PHE 20 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1amlA3 ALA 21 H 0.23 0.56 0.28 -0.55 8.40 8.92 1amlA3 ALA 21 HA 0.10 -0.11 0.41 -0.75 4.34 3.99 1amlA3 ALA 21 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 1amlA3 GLU 22 H 0.01 0.62 -0.30 -0.55 8.60 8.39 1amlA3 GLU 22 HA -0.05 -0.01 0.34 -0.75 4.29 3.82 1amlA3 GLU 22 HB2 -0.15 0.10 -0.11 -0.04 2.09 1.89 1amlA3 GLU 22 HB3 -0.14 -0.02 -0.04 -0.04 1.99 1.75 1amlA3 GLU 22 HG2 -0.08 0.01 -0.06 -0.04 2.34 2.17 1amlA3 GLU 22 HG3 -0.06 -0.00 -0.24 -0.04 2.34 2.01 1amlA3 ASP 23 H -0.03 0.55 -0.36 -0.55 8.40 8.00 1amlA3 ASP 23 HA -0.05 0.08 0.74 -0.75 4.63 4.64 1amlA3 ASP 23 HB2 0.05 0.29 0.19 -0.04 2.71 3.20 1amlA3 ASP 23 HB3 -0.09 -0.06 0.16 -0.04 2.70 2.66 1amlA3 VAL 24 H -0.08 0.34 -0.54 -0.55 8.24 7.42 1amlA3 VAL 24 HA -0.19 0.10 0.71 -0.75 4.13 3.99 1amlA3 VAL 24 HB -0.02 0.23 0.30 -0.04 2.12 2.59 1amlA3 VAL 24 HG13 0.01 -0.10 -0.11 -0.04 0.97 0.73 1amlA3 VAL 24 HG23 -0.17 -0.05 -0.33 -0.04 0.95 0.36 1amlA3 GLY 25 H -0.04 0.33 -0.01 -0.55 8.43 8.16 1amlA3 GLY 25 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1amlA3 GLY 25 HA3 -0.03 0.21 0.82 -0.51 4.01 4.50 1amlA3 SER 26 H -0.01 0.13 -0.48 -0.55 8.46 7.56 1amlA3 SER 26 HA 0.00 0.11 0.35 -0.75 4.49 4.20 1amlA3 SER 26 HB2 0.01 -0.09 0.18 -0.04 3.95 4.00 1amlA3 SER 26 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 1amlA3 ASN 27 H 0.02 0.19 0.01 -0.55 8.53 8.20 1amlA3 ASN 27 HA 0.05 0.01 0.41 -0.75 4.76 4.47 1amlA3 ASN 27 HB2 0.07 0.01 0.19 -0.04 2.88 3.11 1amlA3 ASN 27 HB3 0.07 0.06 0.12 -0.04 2.79 2.99 1amlA3 ASN 27 HD21 0.29 -0.01 -0.03 -0.04 7.03 7.24 1amlA3 ASN 27 HD22 0.52 0.02 -0.06 -0.04 7.74 8.19 1amlA3 LYS 28 H 0.02 0.33 0.34 -0.55 8.42 8.56 1amlA3 LYS 28 HA 0.02 0.09 0.28 -0.75 4.32 3.95 1amlA3 LYS 28 HB2 0.02 -0.18 0.21 -0.04 1.87 1.87 1amlA3 LYS 28 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1amlA3 LYS 28 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1amlA3 LYS 28 HG3 0.01 0.18 0.16 -0.04 1.46 1.77 1amlA3 LYS 28 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 1amlA3 LYS 28 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1amlA3 LYS 28 HE2 0.01 -0.03 0.08 -0.04 2.99 3.01 1amlA3 LYS 28 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1amlA3 GLY 29 H 0.02 0.01 -0.01 -0.55 8.43 7.90 1amlA3 GLY 29 HA2 0.02 -0.20 0.34 -0.51 4.01 3.66 1amlA3 GLY 29 HA3 0.02 0.26 0.44 -0.51 4.01 4.22 1amlA3 ALA 30 H 0.01 -0.07 0.11 -0.55 8.40 7.91 1amlA3 ALA 30 HA 0.01 0.38 0.84 -0.75 4.34 4.81 1amlA3 ALA 30 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1amlA3 ILE 31 H 0.01 0.05 0.19 -0.55 8.25 7.96 1amlA3 ILE 31 HA 0.00 0.27 0.77 -0.75 4.18 4.47 1amlA3 ILE 31 HB 0.01 -0.04 0.14 -0.04 1.89 1.95 1amlA3 ILE 31 HG12 0.00 0.05 0.02 -0.04 1.49 1.52 1amlA3 ILE 31 HG13 0.00 0.07 0.03 -0.04 1.21 1.27 1amlA3 ILE 31 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1amlA3 ILE 31 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 1amlA3 ILE 32 H 0.01 -0.09 0.06 -0.55 8.25 7.67 1amlA3 ILE 32 HA -0.00 0.23 0.74 -0.75 4.18 4.40 1amlA3 ILE 32 HB -0.00 0.11 0.06 -0.04 1.89 2.02 1amlA3 ILE 32 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 1amlA3 ILE 32 HG13 0.01 -0.36 0.10 -0.04 1.21 0.91 1amlA3 ILE 32 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 1amlA3 ILE 32 HD13 -0.01 0.05 -0.34 -0.04 0.88 0.54 1amlA3 GLY 33 H 0.01 -0.14 -0.22 -0.55 8.43 7.54 1amlA3 GLY 33 HA2 -0.00 0.16 0.36 -0.51 4.01 4.01 1amlA3 GLY 33 HA3 0.00 0.12 0.20 -0.51 4.01 3.82 1amlA3 LEU 34 H 0.00 -0.20 -1.21 -0.55 8.37 6.41 1amlA3 LEU 34 HA 0.00 0.27 0.79 -0.75 4.35 4.67 1amlA3 LEU 34 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 1amlA3 LEU 34 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 1amlA3 LEU 34 HG 0.01 -0.11 -0.40 -0.04 1.64 1.09 1amlA3 LEU 34 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 1amlA3 LEU 34 HD23 0.01 0.06 -0.13 -0.04 0.89 0.79 1amlA3 MET 35 H 0.00 0.20 -0.13 -0.55 8.47 7.99 1amlA3 MET 35 HA 0.00 0.06 0.39 -0.75 4.52 4.22 1amlA3 MET 35 HB2 0.00 -0.04 0.11 -0.04 2.15 2.17 1amlA3 MET 35 HB3 0.00 0.11 0.27 -0.04 2.03 2.36 1amlA3 MET 35 HG2 -0.00 -0.11 0.35 -0.04 2.63 2.83 1amlA3 MET 35 HG3 -0.00 0.02 -0.15 -0.04 2.56 2.38 1amlA3 MET 35 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1amlA3 VAL 36 H -0.00 0.24 -0.40 -0.55 8.24 7.53 1amlA3 VAL 36 HA -0.00 0.07 0.54 -0.75 4.13 3.98 1amlA3 VAL 36 HB -0.01 0.19 0.05 -0.04 2.12 2.31 1amlA3 VAL 36 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 1amlA3 VAL 36 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.88 1amlA3 GLY 37 H -0.00 0.45 -0.96 -0.55 8.43 7.37 1amlA3 GLY 37 HA2 0.00 0.11 0.54 -0.51 4.01 4.16 1amlA3 GLY 37 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1amlA3 GLY 38 H -0.00 0.07 -0.89 -0.55 8.43 7.06 1amlA3 GLY 38 HA2 0.00 0.15 0.51 -0.51 4.01 4.16 1amlA3 GLY 38 HA3 0.00 -0.11 0.33 -0.51 4.01 3.72 1amlA3 VAL 39 H 0.00 0.08 0.05 -0.55 8.24 7.81 1amlA3 VAL 39 HA 0.00 0.28 0.79 -0.75 4.13 4.45 1amlA3 VAL 39 HB 0.00 0.01 0.17 -0.04 2.12 2.26 1amlA3 VAL 39 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 1amlA3 VAL 39 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.85 1amlA3 VAL 40 H 0.00 0.04 -0.20 -0.55 8.24 7.54 1amlA3 VAL 40 HA 0.01 0.24 0.63 -0.75 4.13 4.26 1amlA3 VAL 40 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1amlA3 VAL 40 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 1amlA3 VAL 40 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94