============================================================================= 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 9.782 -8.581 -1.502 -99.200 -91.000 HIS 6 0.900 16.938 -2.525 -1.560 -99.200 -91.000 TYR 10 0.840 20.537 11.196 6.324 -99.200 -91.000 HIS 13 0.900 27.833 9.595 7.929 -99.200 -91.000 HIS 14 0.900 23.362 5.540 2.233 -99.200 -91.000 PHE 19 1.000 29.611 12.835 -6.827 -99.200 -91.000 PHE 20 1.000 36.134 9.761 -0.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA10 ASP 1 HA 0.03 -0.02 0.21 -0.75 4.63 4.09 1amlA10 ASP 1 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 1amlA10 ASP 1 HB3 0.04 -0.01 -0.10 -0.04 2.70 2.58 1amlA10 ALA 2 H 0.13 0.12 0.07 -0.55 8.40 8.17 1amlA10 ALA 2 HA 0.10 0.01 0.34 -0.75 4.34 4.04 1amlA10 ALA 2 HB3 0.22 -0.01 0.04 -0.04 1.41 1.62 1amlA10 GLU 3 H 0.19 0.10 0.09 -0.55 8.60 8.44 1amlA10 GLU 3 HA -0.03 0.22 0.92 -0.75 4.29 4.65 1amlA10 GLU 3 HB2 0.05 -0.02 0.03 -0.04 2.09 2.10 1amlA10 GLU 3 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 1amlA10 GLU 3 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1amlA10 GLU 3 HG3 -0.04 0.05 0.07 -0.04 2.34 2.38 1amlA10 PHE 4 H -0.50 0.32 0.09 -0.55 8.34 7.69 1amlA10 PHE 4 HA 0.09 0.12 0.65 -0.75 4.62 4.73 1amlA10 PHE 4 HB2 0.05 -0.09 0.10 -0.04 3.15 3.16 1amlA10 PHE 4 HB3 0.04 0.05 -0.13 -0.04 3.06 2.98 1amlA10 PHE 4 HD2 0.02 -0.09 -0.33 -0.04 7.28 6.84 1amlA10 PHE 4 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1amlA10 PHE 4 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1amlA10 ARG 5 H 0.30 0.08 0.09 -0.55 8.46 8.37 1amlA10 ARG 5 HA -0.04 -0.03 0.43 -0.75 4.34 3.95 1amlA10 ARG 5 HB2 -0.02 -0.04 -0.40 -0.04 1.90 1.40 1amlA10 ARG 5 HB3 -0.08 0.04 0.12 -0.04 1.80 1.83 1amlA10 ARG 5 HG2 0.05 0.00 -0.01 -0.04 1.67 1.67 1amlA10 ARG 5 HG3 -0.01 0.03 0.06 -0.04 1.67 1.70 1amlA10 ARG 5 HD2 0.10 0.01 0.03 -0.04 3.22 3.31 1amlA10 ARG 5 HD3 0.27 -0.09 0.04 -0.04 3.22 3.40 1amlA10 HIS 6 H -0.71 0.09 0.13 -0.55 8.41 7.38 1amlA10 HIS 6 HA -0.05 0.21 0.89 -0.75 4.63 4.93 1amlA10 HIS 6 HB2 -0.01 0.05 -0.01 -0.04 3.26 3.25 1amlA10 HIS 6 HB3 -0.02 0.02 -0.08 -0.04 3.20 3.08 1amlA10 HIS 6 HD2 0.01 0.09 -0.06 -0.04 6.97 6.97 1amlA10 HIS 6 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 1amlA10 ASP 7 H 0.05 0.08 0.09 -0.55 8.40 8.08 1amlA10 ASP 7 HA -0.04 0.08 0.41 -0.75 4.63 4.34 1amlA10 ASP 7 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 1amlA10 ASP 7 HB3 -0.00 0.05 0.13 -0.04 2.70 2.84 1amlA10 SER 8 H -0.02 0.05 0.04 -0.55 8.46 7.98 1amlA10 SER 8 HA -0.01 0.24 0.73 -0.75 4.49 4.70 1amlA10 SER 8 HB2 -0.02 0.04 0.06 -0.04 3.95 3.98 1amlA10 SER 8 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 1amlA10 GLY 9 H -0.15 0.05 0.07 -0.55 8.43 7.85 1amlA10 GLY 9 HA2 -0.51 0.29 0.90 -0.51 4.01 4.17 1amlA10 GLY 9 HA3 -1.59 -0.05 0.29 -0.51 4.01 2.14 1amlA10 TYR 10 H -0.13 0.07 -0.01 -0.55 8.29 7.66 1amlA10 TYR 10 HA -0.04 0.14 0.35 -0.75 4.56 4.25 1amlA10 TYR 10 HB2 0.02 0.41 0.04 -0.04 3.06 3.49 1amlA10 TYR 10 HB3 0.13 -0.13 -0.21 -0.04 2.98 2.73 1amlA10 TYR 10 HD2 0.09 0.05 -0.00 -0.04 7.15 7.25 1amlA10 TYR 10 HE2 0.06 0.06 0.01 -0.04 6.85 6.94 1amlA10 GLU 11 H -0.36 0.05 -0.10 -0.55 8.60 7.65 1amlA10 GLU 11 HA -0.13 0.13 0.53 -0.75 4.29 4.07 1amlA10 GLU 11 HB2 -0.88 -0.07 -0.08 -0.04 2.09 1.02 1amlA10 GLU 11 HB3 -0.29 0.06 0.06 -0.04 1.99 1.78 1amlA10 GLU 11 HG2 -0.11 0.04 0.35 -0.04 2.34 2.59 1amlA10 GLU 11 HG3 -0.14 0.04 -0.11 -0.04 2.34 2.08 1amlA10 VAL 12 H -0.64 0.22 0.14 -0.55 8.24 7.41 1amlA10 VAL 12 HA -0.06 0.16 0.56 -0.75 4.13 4.03 1amlA10 VAL 12 HB -0.03 -0.02 0.15 -0.04 2.12 2.18 1amlA10 VAL 12 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 1amlA10 VAL 12 HG23 -0.10 0.02 0.06 -0.04 0.95 0.90 1amlA10 HIS 13 H 0.18 0.04 -0.08 -0.55 8.41 8.00 1amlA10 HIS 13 HA 0.10 0.25 0.82 -0.75 4.63 5.05 1amlA10 HIS 13 HB2 0.26 -0.01 0.08 -0.04 3.26 3.54 1amlA10 HIS 13 HB3 0.27 0.04 0.23 -0.04 3.20 3.70 1amlA10 HIS 13 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 1amlA10 HIS 13 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 1amlA10 HIS 14 H 0.19 0.19 -0.47 -0.55 8.41 7.78 1amlA10 HIS 14 HA 0.13 0.16 0.39 -0.75 4.63 4.57 1amlA10 HIS 14 HB2 0.23 0.06 -0.58 -0.04 3.26 2.94 1amlA10 HIS 14 HB3 0.11 -0.08 -0.14 -0.04 3.20 3.05 1amlA10 HIS 14 HD2 0.07 -0.01 -0.13 -0.04 6.97 6.85 1amlA10 HIS 14 HE1 0.04 0.10 0.02 -0.04 7.75 7.86 1amlA10 GLN 15 H 0.17 0.26 0.03 -0.55 8.47 8.38 1amlA10 GLN 15 HA 0.15 0.08 0.43 -0.75 4.36 4.26 1amlA10 GLN 15 HB2 0.09 0.11 0.11 -0.04 2.15 2.42 1amlA10 GLN 15 HB3 0.10 0.04 0.10 -0.04 2.02 2.22 1amlA10 GLN 15 HG2 0.03 0.02 0.21 -0.04 2.40 2.62 1amlA10 GLN 15 HG3 0.02 0.07 0.08 -0.04 2.39 2.52 1amlA10 GLN 15 HE21 0.08 0.01 -0.04 -0.04 6.97 6.98 1amlA10 GLN 15 HE22 0.07 0.06 0.04 -0.04 7.69 7.82 1amlA10 LYS 16 H 0.12 0.05 -0.18 -0.55 8.42 7.85 1amlA10 LYS 16 HA 0.18 0.12 0.40 -0.75 4.32 4.27 1amlA10 LYS 16 HB2 0.07 0.08 0.17 -0.04 1.87 2.14 1amlA10 LYS 16 HB3 0.11 0.04 -0.07 -0.04 1.79 1.83 1amlA10 LYS 16 HG2 0.05 0.03 0.02 -0.04 1.46 1.53 1amlA10 LYS 16 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1amlA10 LYS 16 HD2 0.01 -0.02 0.11 -0.04 1.69 1.75 1amlA10 LYS 16 HD3 -0.00 0.04 0.08 -0.04 1.68 1.76 1amlA10 LYS 16 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1amlA10 LYS 16 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1amlA10 LEU 17 H 0.12 -0.04 -0.36 -0.55 8.37 7.54 1amlA10 LEU 17 HA 0.11 0.06 0.31 -0.75 4.35 4.07 1amlA10 LEU 17 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 1amlA10 LEU 17 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1amlA10 LEU 17 HG 0.05 -0.15 -0.06 -0.04 1.64 1.44 1amlA10 LEU 17 HD13 -0.08 0.04 -0.10 -0.04 0.93 0.75 1amlA10 LEU 17 HD23 0.14 -0.00 -0.08 -0.04 0.89 0.90 1amlA10 VAL 18 H 0.09 0.42 -0.17 -0.55 8.24 8.03 1amlA10 VAL 18 HA 0.07 0.00 0.34 -0.75 4.13 3.79 1amlA10 VAL 18 HB 0.10 0.13 0.20 -0.04 2.12 2.50 1amlA10 VAL 18 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1amlA10 VAL 18 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1amlA10 PHE 19 H 0.17 0.37 -0.03 -0.55 8.34 8.30 1amlA10 PHE 19 HA 0.02 -0.03 0.32 -0.75 4.62 4.17 1amlA10 PHE 19 HB2 0.04 0.15 0.18 -0.04 3.15 3.48 1amlA10 PHE 19 HB3 0.02 0.06 -0.01 -0.04 3.06 3.09 1amlA10 PHE 19 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.27 1amlA10 PHE 19 HE2 -0.02 0.00 0.00 -0.04 7.38 7.33 1amlA10 PHE 19 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 1amlA10 PHE 20 H 0.34 0.40 -0.81 -0.55 8.34 7.72 1amlA10 PHE 20 HA 0.09 -0.01 0.43 -0.75 4.62 4.38 1amlA10 PHE 20 HB2 0.06 0.12 0.20 -0.04 3.15 3.49 1amlA10 PHE 20 HB3 0.04 -0.06 0.16 -0.04 3.06 3.16 1amlA10 PHE 20 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.16 1amlA10 PHE 20 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1amlA10 PHE 20 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 1amlA10 ALA 21 H 0.24 0.58 0.28 -0.55 8.40 8.95 1amlA10 ALA 21 HA 0.14 -0.09 0.37 -0.75 4.34 4.01 1amlA10 ALA 21 HB3 0.07 -0.01 0.09 -0.04 1.41 1.52 1amlA10 GLU 22 H 0.09 0.56 -0.42 -0.55 8.60 8.28 1amlA10 GLU 22 HA 0.02 -0.03 0.38 -0.75 4.29 3.91 1amlA10 GLU 22 HB2 0.03 0.21 0.06 -0.04 2.09 2.35 1amlA10 GLU 22 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1amlA10 GLU 22 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.18 1amlA10 GLU 22 HG3 -0.01 0.02 -0.30 -0.04 2.34 2.01 1amlA10 ASP 23 H 0.08 0.56 -0.15 -0.55 8.40 8.35 1amlA10 ASP 23 HA 0.02 0.08 0.69 -0.75 4.63 4.67 1amlA10 ASP 23 HB2 0.02 0.13 0.18 -0.04 2.71 3.00 1amlA10 ASP 23 HB3 -0.11 -0.03 0.14 -0.04 2.70 2.66 1amlA10 VAL 24 H 0.07 0.30 -0.65 -0.55 8.24 7.41 1amlA10 VAL 24 HA 0.09 0.11 0.63 -0.75 4.13 4.20 1amlA10 VAL 24 HB 0.10 0.24 0.27 -0.04 2.12 2.69 1amlA10 VAL 24 HG13 0.08 -0.06 -0.18 -0.04 0.97 0.77 1amlA10 VAL 24 HG23 0.28 -0.04 -0.31 -0.04 0.95 0.84 1amlA10 GLY 25 H 0.04 0.25 0.06 -0.55 8.43 8.24 1amlA10 GLY 25 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1amlA10 GLY 25 HA3 0.02 0.18 0.61 -0.51 4.01 4.32 1amlA10 SER 26 H 0.04 0.04 0.02 -0.55 8.46 8.00 1amlA10 SER 26 HA 0.03 -0.07 0.33 -0.75 4.49 4.02 1amlA10 SER 26 HB2 0.02 0.12 0.40 -0.04 3.95 4.45 1amlA10 SER 26 HB3 0.02 -0.06 0.10 -0.04 3.93 3.95 1amlA10 ASN 27 H 0.04 0.02 -0.16 -0.55 8.53 7.89 1amlA10 ASN 27 HA 0.02 0.23 0.65 -0.75 4.76 4.90 1amlA10 ASN 27 HB2 0.05 -0.05 -0.00 -0.04 2.88 2.84 1amlA10 ASN 27 HB3 0.03 -0.02 0.06 -0.04 2.79 2.82 1amlA10 ASN 27 HD21 0.03 0.06 -0.21 -0.04 7.03 6.86 1amlA10 ASN 27 HD22 0.04 0.13 -0.43 -0.04 7.74 7.45 1amlA10 LYS 28 H 0.02 0.21 -0.07 -0.55 8.42 8.03 1amlA10 LYS 28 HA 0.01 0.16 0.91 -0.75 4.32 4.64 1amlA10 LYS 28 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.80 1amlA10 LYS 28 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1amlA10 LYS 28 HG2 -0.01 -0.06 -0.18 -0.04 1.46 1.18 1amlA10 LYS 28 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1amlA10 LYS 28 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1amlA10 LYS 28 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1amlA10 LYS 28 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 1amlA10 LYS 28 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1amlA10 GLY 29 H -0.00 0.14 -0.03 -0.55 8.43 7.99 1amlA10 GLY 29 HA2 -0.00 -0.21 0.33 -0.51 4.01 3.62 1amlA10 GLY 29 HA3 0.00 0.29 0.53 -0.51 4.01 4.33 1amlA10 ALA 30 H -0.01 -0.04 0.13 -0.55 8.40 7.93 1amlA10 ALA 30 HA -0.00 0.35 0.88 -0.75 4.34 4.81 1amlA10 ALA 30 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 1amlA10 ILE 31 H -0.01 -0.03 0.18 -0.55 8.25 7.84 1amlA10 ILE 31 HA -0.01 0.30 0.80 -0.75 4.18 4.52 1amlA10 ILE 31 HB -0.01 -0.09 0.21 -0.04 1.89 1.96 1amlA10 ILE 31 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 1amlA10 ILE 31 HG13 -0.01 0.10 -0.01 -0.04 1.21 1.25 1amlA10 ILE 31 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 1amlA10 ILE 31 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 1amlA10 ILE 32 H -0.01 0.06 0.16 -0.55 8.25 7.90 1amlA10 ILE 32 HA -0.01 0.18 0.52 -0.75 4.18 4.12 1amlA10 ILE 32 HB -0.01 -0.08 0.14 -0.04 1.89 1.90 1amlA10 ILE 32 HG12 -0.01 0.09 0.02 -0.04 1.49 1.55 1amlA10 ILE 32 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 1amlA10 ILE 32 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1amlA10 ILE 32 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 1amlA10 GLY 33 H -0.01 -0.11 -0.14 -0.55 8.43 7.62 1amlA10 GLY 33 HA2 -0.00 0.16 0.31 -0.51 4.01 3.97 1amlA10 GLY 33 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.76 1amlA10 LEU 34 H -0.00 -0.06 -1.33 -0.55 8.37 6.44 1amlA10 LEU 34 HA 0.00 0.22 0.62 -0.75 4.35 4.43 1amlA10 LEU 34 HB2 -0.00 0.12 -0.12 -0.04 1.64 1.60 1amlA10 LEU 34 HB3 -0.00 0.06 0.03 -0.04 1.64 1.68 1amlA10 LEU 34 HG -0.00 -0.03 -0.32 -0.04 1.64 1.25 1amlA10 LEU 34 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1amlA10 LEU 34 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1amlA10 MET 35 H -0.00 0.37 0.04 -0.55 8.47 8.33 1amlA10 MET 35 HA -0.00 0.06 0.38 -0.75 4.52 4.20 1amlA10 MET 35 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 1amlA10 MET 35 HB3 -0.00 0.03 0.17 -0.04 2.03 2.19 1amlA10 MET 35 HG2 -0.00 -0.02 0.24 -0.04 2.63 2.80 1amlA10 MET 35 HG3 -0.00 0.09 -0.24 -0.04 2.56 2.37 1amlA10 MET 35 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.04 1amlA10 VAL 36 H -0.00 0.23 -0.79 -0.55 8.24 7.12 1amlA10 VAL 36 HA -0.00 0.07 0.52 -0.75 4.13 3.97 1amlA10 VAL 36 HB -0.00 0.08 -0.04 -0.04 2.12 2.11 1amlA10 VAL 36 HG13 0.00 -0.01 0.09 -0.04 0.97 1.00 1amlA10 VAL 36 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.82 1amlA10 GLY 37 H -0.00 0.37 -0.84 -0.55 8.43 7.42 1amlA10 GLY 37 HA2 0.00 0.14 0.63 -0.51 4.01 4.27 1amlA10 GLY 37 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1amlA10 GLY 38 H 0.00 0.16 -0.72 -0.55 8.43 7.32 1amlA10 GLY 38 HA2 0.00 0.17 0.70 -0.51 4.01 4.37 1amlA10 GLY 38 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1amlA10 VAL 39 H 0.00 0.18 -0.36 -0.55 8.24 7.52 1amlA10 VAL 39 HA 0.00 0.20 0.84 -0.75 4.13 4.41 1amlA10 VAL 39 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1amlA10 VAL 39 HG13 0.00 -0.05 -0.17 -0.04 0.97 0.71 1amlA10 VAL 39 HG23 0.00 0.07 -0.13 -0.04 0.95 0.86 1amlA10 VAL 40 H 0.00 0.08 -0.32 -0.55 8.24 7.45 1amlA10 VAL 40 HA 0.00 0.06 0.15 -0.75 4.13 3.59 1amlA10 VAL 40 HB 0.00 0.20 -0.11 -0.04 2.12 2.17 1amlA10 VAL 40 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1amlA10 VAL 40 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73