============================================================================= 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 20.452 -2.171 12.379 -99.200 -91.000 HIS 6 0.900 24.468 -7.107 5.463 -99.200 -91.000 TYR 10 0.840 19.697 4.778 2.683 -99.200 -91.000 HIS 13 0.900 24.484 10.054 4.185 -99.200 -91.000 HIS 14 0.900 25.300 2.309 -0.676 -99.200 -91.000 PHE 19 1.000 27.513 9.052 -11.433 -99.200 -91.000 PHE 20 1.000 34.615 10.820 -5.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1amlA16 ASP 1 HA -0.08 0.01 0.12 -0.75 4.63 3.92 1amlA16 ASP 1 HB2 -0.08 -0.05 -0.05 -0.04 2.71 2.49 1amlA16 ASP 1 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.64 1amlA16 ALA 2 H -0.34 0.22 0.07 -0.55 8.40 7.79 1amlA16 ALA 2 HA -0.28 0.02 0.45 -0.75 4.34 3.78 1amlA16 ALA 2 HB3 -0.69 -0.08 0.10 -0.04 1.41 0.70 1amlA16 GLU 3 H -0.05 0.11 0.15 -0.55 8.60 8.27 1amlA16 GLU 3 HA -0.03 0.25 0.70 -0.75 4.29 4.45 1amlA16 GLU 3 HB2 0.08 0.04 0.11 -0.04 2.09 2.28 1amlA16 GLU 3 HB3 0.22 -0.04 0.15 -0.04 1.99 2.28 1amlA16 GLU 3 HG2 0.07 -0.02 0.14 -0.04 2.34 2.49 1amlA16 GLU 3 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 1amlA16 PHE 4 H -0.56 -0.10 -0.53 -0.55 8.34 6.61 1amlA16 PHE 4 HA -0.03 0.15 0.48 -0.75 4.62 4.46 1amlA16 PHE 4 HB2 -0.05 -0.02 -0.00 -0.04 3.15 3.04 1amlA16 PHE 4 HB3 -0.03 0.17 -0.08 -0.04 3.06 3.09 1amlA16 PHE 4 HD2 -0.04 0.04 -0.31 -0.04 7.28 6.92 1amlA16 PHE 4 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1amlA16 PHE 4 HZ -0.03 0.03 0.00 -0.04 7.32 7.28 1amlA16 ARG 5 H -1.35 -0.16 -0.01 -0.55 8.46 6.40 1amlA16 ARG 5 HA -0.10 0.09 0.38 -0.75 4.34 3.96 1amlA16 ARG 5 HB2 -0.81 -0.03 0.14 -0.04 1.90 1.17 1amlA16 ARG 5 HB3 -0.30 -0.01 0.18 -0.04 1.80 1.63 1amlA16 ARG 5 HG2 -0.07 0.03 0.07 -0.04 1.67 1.67 1amlA16 ARG 5 HG3 -0.03 -0.04 0.10 -0.04 1.67 1.66 1amlA16 ARG 5 HD2 0.13 0.04 -0.07 -0.04 3.22 3.28 1amlA16 ARG 5 HD3 0.21 0.01 0.00 -0.04 3.22 3.40 1amlA16 HIS 6 H 0.04 0.02 0.07 -0.55 8.41 7.99 1amlA16 HIS 6 HA -0.06 -0.11 0.36 -0.75 4.63 4.06 1amlA16 HIS 6 HB2 -0.12 0.07 -0.44 -0.04 3.26 2.72 1amlA16 HIS 6 HB3 -0.07 0.08 -0.01 -0.04 3.20 3.16 1amlA16 HIS 6 HD2 -0.08 -0.10 0.09 -0.04 6.97 6.84 1amlA16 HIS 6 HE1 -0.04 0.05 0.01 -0.04 7.75 7.72 1amlA16 ASP 7 H -0.01 -0.03 0.01 -0.55 8.40 7.82 1amlA16 ASP 7 HA -0.10 0.26 0.42 -0.75 4.63 4.45 1amlA16 ASP 7 HB2 0.04 -0.05 0.18 -0.04 2.71 2.84 1amlA16 ASP 7 HB3 -0.64 -0.17 0.07 -0.04 2.70 1.92 1amlA16 SER 8 H -0.04 -0.00 0.07 -0.55 8.46 7.94 1amlA16 SER 8 HA 0.05 -0.04 0.30 -0.75 4.49 4.05 1amlA16 SER 8 HB2 -0.03 0.21 0.18 -0.04 3.95 4.26 1amlA16 SER 8 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.91 1amlA16 GLY 9 H -0.46 -0.12 -0.15 -0.55 8.43 7.15 1amlA16 GLY 9 HA2 0.14 -0.11 0.22 -0.51 4.01 3.74 1amlA16 GLY 9 HA3 0.02 0.25 0.73 -0.51 4.01 4.50 1amlA16 TYR 10 H -0.48 -0.10 -0.06 -0.55 8.29 7.10 1amlA16 TYR 10 HA -0.09 0.33 0.64 -0.75 4.56 4.69 1amlA16 TYR 10 HB2 -0.18 0.09 0.00 -0.04 3.06 2.94 1amlA16 TYR 10 HB3 -0.07 -0.10 0.08 -0.04 2.98 2.85 1amlA16 TYR 10 HD2 0.07 0.09 -0.08 -0.04 7.15 7.20 1amlA16 TYR 10 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 1amlA16 GLU 11 H -0.15 0.09 -0.08 -0.55 8.60 7.92 1amlA16 GLU 11 HA -0.21 0.24 0.49 -0.75 4.29 4.05 1amlA16 GLU 11 HB2 -1.05 -0.05 0.02 -0.04 2.09 0.98 1amlA16 GLU 11 HB3 -0.35 -0.06 0.20 -0.04 1.99 1.74 1amlA16 GLU 11 HG2 -0.33 0.27 0.04 -0.04 2.34 2.28 1amlA16 GLU 11 HG3 -1.20 -0.12 -0.79 -0.04 2.34 0.19 1amlA16 VAL 12 H -0.18 0.28 0.14 -0.55 8.24 7.93 1amlA16 VAL 12 HA -0.05 0.03 0.42 -0.75 4.13 3.79 1amlA16 VAL 12 HB -0.11 0.02 0.07 -0.04 2.12 2.06 1amlA16 VAL 12 HG13 -0.10 0.02 0.03 -0.04 0.97 0.88 1amlA16 VAL 12 HG23 -0.09 0.03 0.12 -0.04 0.95 0.97 1amlA16 HIS 13 H 0.13 0.08 -0.47 -0.55 8.41 7.61 1amlA16 HIS 13 HA 0.10 0.15 0.59 -0.75 4.63 4.72 1amlA16 HIS 13 HB2 0.34 -0.02 0.08 -0.04 3.26 3.62 1amlA16 HIS 13 HB3 0.25 0.02 0.23 -0.04 3.20 3.66 1amlA16 HIS 13 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 1amlA16 HIS 13 HE1 0.05 0.03 -0.01 -0.04 7.75 7.78 1amlA16 HIS 14 H 0.18 0.27 -0.52 -0.55 8.41 7.80 1amlA16 HIS 14 HA 0.14 0.09 0.54 -0.75 4.63 4.64 1amlA16 HIS 14 HB2 0.28 0.00 -0.31 -0.04 3.26 3.20 1amlA16 HIS 14 HB3 0.11 0.07 -0.05 -0.04 3.20 3.28 1amlA16 HIS 14 HD2 0.08 0.14 -0.03 -0.04 6.97 7.12 1amlA16 HIS 14 HE1 0.05 0.03 0.10 -0.04 7.75 7.88 1amlA16 GLN 15 H 0.13 0.49 0.09 -0.55 8.47 8.64 1amlA16 GLN 15 HA 0.12 0.09 0.47 -0.75 4.36 4.29 1amlA16 GLN 15 HB2 0.04 -0.04 0.10 -0.04 2.15 2.21 1amlA16 GLN 15 HB3 0.09 0.08 0.02 -0.04 2.02 2.17 1amlA16 GLN 15 HG2 0.03 0.07 -0.28 -0.04 2.40 2.18 1amlA16 GLN 15 HG3 0.02 0.08 -0.10 -0.04 2.39 2.35 1amlA16 GLN 15 HE21 0.15 0.03 -0.14 -0.04 6.97 6.96 1amlA16 GLN 15 HE22 0.11 0.02 -0.04 -0.04 7.69 7.74 1amlA16 LYS 16 H 0.04 0.19 0.07 -0.55 8.42 8.17 1amlA16 LYS 16 HA 0.03 0.07 0.28 -0.75 4.32 3.95 1amlA16 LYS 16 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 1amlA16 LYS 16 HB3 -0.04 0.06 0.03 -0.04 1.79 1.79 1amlA16 LYS 16 HG2 -0.02 -0.03 0.20 -0.04 1.46 1.56 1amlA16 LYS 16 HG3 -0.05 0.05 0.08 -0.04 1.46 1.49 1amlA16 LYS 16 HD2 -0.10 0.05 0.04 -0.04 1.69 1.63 1amlA16 LYS 16 HD3 -0.08 -0.07 0.01 -0.04 1.68 1.49 1amlA16 LYS 16 HE2 -0.08 -0.02 0.04 -0.04 2.99 2.89 1amlA16 LYS 16 HE3 -0.09 0.04 0.02 -0.04 2.99 2.91 1amlA16 LEU 17 H 0.05 -0.04 -0.82 -0.55 8.37 7.02 1amlA16 LEU 17 HA 0.08 0.07 0.39 -0.75 4.35 4.14 1amlA16 LEU 17 HB2 -0.09 0.06 0.08 -0.04 1.64 1.65 1amlA16 LEU 17 HB3 0.01 -0.01 0.02 -0.04 1.64 1.63 1amlA16 LEU 17 HG 0.03 -0.14 -0.22 -0.04 1.64 1.27 1amlA16 LEU 17 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1amlA16 LEU 17 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 1amlA16 VAL 18 H -0.01 0.49 0.06 -0.55 8.24 8.23 1amlA16 VAL 18 HA 0.01 -0.02 0.39 -0.75 4.13 3.76 1amlA16 VAL 18 HB 0.07 0.10 0.36 -0.04 2.12 2.61 1amlA16 VAL 18 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1amlA16 VAL 18 HG23 -0.06 0.03 0.10 -0.04 0.95 0.97 1amlA16 PHE 19 H 0.21 0.33 0.02 -0.55 8.34 8.35 1amlA16 PHE 19 HA 0.04 -0.02 0.28 -0.75 4.62 4.17 1amlA16 PHE 19 HB2 0.04 -0.02 -0.05 -0.04 3.15 3.08 1amlA16 PHE 19 HB3 0.08 0.09 -0.08 -0.04 3.06 3.10 1amlA16 PHE 19 HD2 0.06 0.01 -0.11 -0.04 7.28 7.19 1amlA16 PHE 19 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1amlA16 PHE 19 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 1amlA16 PHE 20 H 0.34 0.28 -0.91 -0.55 8.34 7.50 1amlA16 PHE 20 HA 0.12 0.00 0.43 -0.75 4.62 4.41 1amlA16 PHE 20 HB2 0.07 0.21 0.24 -0.04 3.15 3.63 1amlA16 PHE 20 HB3 0.04 -0.03 0.26 -0.04 3.06 3.29 1amlA16 PHE 20 HD2 0.06 -0.03 0.01 -0.04 7.28 7.28 1amlA16 PHE 20 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 1amlA16 PHE 20 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1amlA16 ALA 21 H 0.15 0.61 0.30 -0.55 8.40 8.92 1amlA16 ALA 21 HA -0.08 -0.20 0.42 -0.75 4.34 3.72 1amlA16 ALA 21 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 1amlA16 GLU 22 H -0.04 0.51 -0.39 -0.55 8.60 8.13 1amlA16 GLU 22 HA -0.09 -0.00 0.34 -0.75 4.29 3.77 1amlA16 GLU 22 HB2 -0.27 0.16 0.03 -0.04 2.09 1.97 1amlA16 GLU 22 HB3 -0.21 -0.01 -0.03 -0.04 1.99 1.70 1amlA16 GLU 22 HG2 -0.09 -0.00 -0.06 -0.04 2.34 2.15 1amlA16 GLU 22 HG3 -0.06 -0.01 -0.28 -0.04 2.34 1.94 1amlA16 ASP 23 H -0.11 0.56 -0.11 -0.55 8.40 8.19 1amlA16 ASP 23 HA -0.10 0.09 0.69 -0.75 4.63 4.56 1amlA16 ASP 23 HB2 -0.01 0.12 0.18 -0.04 2.71 2.95 1amlA16 ASP 23 HB3 0.00 -0.05 0.16 -0.04 2.70 2.76 1amlA16 VAL 24 H -0.17 0.27 -0.77 -0.55 8.24 7.03 1amlA16 VAL 24 HA -0.30 0.12 0.84 -0.75 4.13 4.04 1amlA16 VAL 24 HB -0.27 0.02 0.14 -0.04 2.12 1.96 1amlA16 VAL 24 HG13 -0.21 -0.05 -0.02 -0.04 0.97 0.64 1amlA16 VAL 24 HG23 -1.22 -0.06 -0.23 -0.04 0.95 -0.60 1amlA16 GLY 25 H -0.13 0.16 0.17 -0.55 8.43 8.09 1amlA16 GLY 25 HA2 -0.07 0.05 0.37 -0.51 4.01 3.86 1amlA16 GLY 25 HA3 -0.07 0.22 0.84 -0.51 4.01 4.50 1amlA16 SER 26 H -0.09 0.11 -0.21 -0.55 8.46 7.73 1amlA16 SER 26 HA -0.03 0.05 0.38 -0.75 4.49 4.13 1amlA16 SER 26 HB2 -0.03 0.12 -0.45 -0.04 3.95 3.55 1amlA16 SER 26 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 1amlA16 ASN 27 H -0.05 0.08 0.10 -0.55 8.53 8.11 1amlA16 ASN 27 HA -0.01 0.12 0.47 -0.75 4.76 4.60 1amlA16 ASN 27 HB2 -0.04 -0.03 0.15 -0.04 2.88 2.91 1amlA16 ASN 27 HB3 0.08 -0.03 0.08 -0.04 2.79 2.88 1amlA16 ASN 27 HD21 0.21 -0.05 -0.06 -0.04 7.03 7.09 1amlA16 ASN 27 HD22 0.31 0.02 -0.01 -0.04 7.74 8.01 1amlA16 LYS 28 H 0.02 0.15 0.09 -0.55 8.42 8.12 1amlA16 LYS 28 HA 0.01 0.20 0.44 -0.75 4.32 4.22 1amlA16 LYS 28 HB2 0.04 -0.00 -0.35 -0.04 1.87 1.53 1amlA16 LYS 28 HB3 0.03 -0.10 -0.06 -0.04 1.79 1.62 1amlA16 LYS 28 HG2 0.02 -0.17 0.10 -0.04 1.46 1.36 1amlA16 LYS 28 HG3 0.02 0.24 0.16 -0.04 1.46 1.85 1amlA16 LYS 28 HD2 0.03 0.07 -0.01 -0.04 1.69 1.73 1amlA16 LYS 28 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 1amlA16 LYS 28 HE2 0.02 -0.08 0.01 -0.04 2.99 2.90 1amlA16 LYS 28 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 1amlA16 GLY 29 H 0.01 0.17 -0.02 -0.55 8.43 8.04 1amlA16 GLY 29 HA2 0.01 -0.06 0.38 -0.51 4.01 3.82 1amlA16 GLY 29 HA3 0.00 0.19 0.49 -0.51 4.01 4.18 1amlA16 ALA 30 H 0.01 0.09 0.17 -0.55 8.40 8.12 1amlA16 ALA 30 HA 0.01 0.33 0.88 -0.75 4.34 4.80 1amlA16 ALA 30 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1amlA16 ILE 31 H 0.01 0.10 0.17 -0.55 8.25 7.98 1amlA16 ILE 31 HA 0.01 0.16 0.44 -0.75 4.18 4.03 1amlA16 ILE 31 HB 0.01 0.03 0.01 -0.04 1.89 1.89 1amlA16 ILE 31 HG12 0.01 0.10 0.07 -0.04 1.49 1.63 1amlA16 ILE 31 HG13 0.01 -0.04 0.14 -0.04 1.21 1.27 1amlA16 ILE 31 HG23 0.01 0.03 0.07 -0.04 0.93 1.00 1amlA16 ILE 31 HD13 0.01 -0.02 0.10 -0.04 0.88 0.93 1amlA16 ILE 32 H 0.01 -0.04 -0.34 -0.55 8.25 7.32 1amlA16 ILE 32 HA 0.00 0.14 0.49 -0.75 4.18 4.06 1amlA16 ILE 32 HB 0.00 0.09 0.02 -0.04 1.89 1.96 1amlA16 ILE 32 HG12 0.00 -0.28 -0.14 -0.04 1.49 1.03 1amlA16 ILE 32 HG13 0.00 0.19 -0.30 -0.04 1.21 1.05 1amlA16 ILE 32 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1amlA16 ILE 32 HD13 0.00 0.04 0.03 -0.04 0.88 0.91 1amlA16 GLY 33 H 0.00 0.03 -0.43 -0.55 8.43 7.49 1amlA16 GLY 33 HA2 -0.00 0.09 0.35 -0.51 4.01 3.93 1amlA16 GLY 33 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 1amlA16 LEU 34 H 0.00 -0.00 -1.10 -0.55 8.37 6.72 1amlA16 LEU 34 HA 0.00 0.19 0.70 -0.75 4.35 4.48 1amlA16 LEU 34 HB2 0.00 0.05 -0.00 -0.04 1.64 1.65 1amlA16 LEU 34 HB3 0.01 -0.02 0.15 -0.04 1.64 1.74 1amlA16 LEU 34 HG 0.01 -0.00 -0.33 -0.04 1.64 1.28 1amlA16 LEU 34 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1amlA16 LEU 34 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1amlA16 MET 35 H 0.01 0.48 0.09 -0.55 8.47 8.49 1amlA16 MET 35 HA 0.01 0.02 0.35 -0.75 4.52 4.14 1amlA16 MET 35 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1amlA16 MET 35 HB3 0.01 0.03 0.21 -0.04 2.03 2.23 1amlA16 MET 35 HG2 0.00 0.23 0.12 -0.04 2.63 2.94 1amlA16 MET 35 HG3 -0.00 -0.00 -0.28 -0.04 2.56 2.23 1amlA16 MET 35 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 1amlA16 VAL 36 H 0.00 0.16 -1.04 -0.55 8.24 6.81 1amlA16 VAL 36 HA -0.00 0.00 0.44 -0.75 4.13 3.82 1amlA16 VAL 36 HB -0.00 0.11 -0.07 -0.04 2.12 2.12 1amlA16 VAL 36 HG13 -0.00 -0.03 0.10 -0.04 0.97 1.00 1amlA16 VAL 36 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 1amlA16 GLY 37 H 0.00 0.35 -0.76 -0.55 8.43 7.48 1amlA16 GLY 37 HA2 0.00 0.14 0.57 -0.51 4.01 4.21 1amlA16 GLY 37 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1amlA16 GLY 38 H 0.00 0.01 -0.75 -0.55 8.43 7.15 1amlA16 GLY 38 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 1amlA16 GLY 38 HA3 0.00 0.22 0.77 -0.51 4.01 4.49 1amlA16 VAL 39 H 0.00 0.14 -0.05 -0.55 8.24 7.78 1amlA16 VAL 39 HA 0.00 0.22 0.88 -0.75 4.13 4.48 1amlA16 VAL 39 HB 0.01 -0.00 0.23 -0.04 2.12 2.32 1amlA16 VAL 39 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 1amlA16 VAL 39 HG23 0.01 0.09 0.05 -0.04 0.95 1.05 1amlA16 VAL 40 H 0.00 0.11 -0.31 -0.55 8.24 7.49 1amlA16 VAL 40 HA -0.00 0.19 0.44 -0.75 4.13 4.00 1amlA16 VAL 40 HB -0.00 -0.06 0.04 -0.04 2.12 2.05 1amlA16 VAL 40 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1amlA16 VAL 40 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92