============================================================================= 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. TYR 1 0.840 -1.791 10.728 34.445 -99.200 -91.000 PHE 6 1.000 -7.664 11.286 42.398 -99.200 -91.000 TYR 10 0.840 -3.258 7.640 43.624 -99.200 -91.000 HIS 18 0.900 6.470 4.334 42.296 -99.200 -91.000 PHE 22 1.000 17.297 4.584 41.123 -99.200 -91.000 TRP 25 1.040 17.676 -1.905 44.146 -99.200 -91.000 TRP6 25 1.020 19.240 -1.361 42.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qkhB1 TYR 1 HA -0.00 -0.05 0.16 -0.75 4.56 3.91 2qkhB1 TYR 1 HB2 -0.01 -0.02 -0.11 -0.04 3.06 2.88 2qkhB1 TYR 1 HB3 -0.01 -0.11 -0.08 -0.04 2.98 2.74 2qkhB1 TYR 1 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2qkhB1 TYR 1 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2qkhB1 ALA 2 H 0.14 0.04 0.06 -0.55 8.40 8.09 2qkhB1 ALA 2 HA 0.05 0.10 0.55 -0.75 4.34 4.29 2qkhB1 ALA 2 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2qkhB1 GLU 3 H 0.03 0.15 0.18 -0.55 8.60 8.42 2qkhB1 GLU 3 HA 0.03 -0.01 0.40 -0.75 4.29 3.96 2qkhB1 GLU 3 HB2 0.02 0.00 0.14 -0.04 2.09 2.22 2qkhB1 GLU 3 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2qkhB1 GLU 3 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 2qkhB1 GLU 3 HG3 0.03 0.06 0.10 -0.04 2.34 2.48 2qkhB1 GLY 4 H 0.02 0.11 0.19 -0.55 8.43 8.20 2qkhB1 GLY 4 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 2qkhB1 GLY 4 HA3 0.03 0.15 0.41 -0.51 4.01 4.08 2qkhB1 THR 5 H 0.03 0.25 -0.09 -0.55 8.28 7.93 2qkhB1 THR 5 HA 0.05 0.24 0.88 -0.75 4.39 4.81 2qkhB1 THR 5 HB 0.04 -0.10 0.14 -0.04 4.32 4.35 2qkhB1 THR 5 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 2qkhB1 PHE 6 H 0.18 0.23 0.16 -0.55 8.34 8.35 2qkhB1 PHE 6 HA 0.00 0.12 0.44 -0.75 4.62 4.42 2qkhB1 PHE 6 HB2 -0.01 0.09 0.13 -0.04 3.15 3.32 2qkhB1 PHE 6 HB3 -0.04 -0.02 0.18 -0.04 3.06 3.13 2qkhB1 PHE 6 HD2 -0.03 -0.00 -0.01 -0.04 7.28 7.20 2qkhB1 PHE 6 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.32 2qkhB1 PHE 6 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 2qkhB1 ILE 7 H -0.07 0.12 -0.07 -0.55 8.25 7.68 2qkhB1 ILE 7 HA -0.68 0.09 0.34 -0.75 4.18 3.18 2qkhB1 ILE 7 HB -0.24 0.03 0.10 -0.04 1.89 1.74 2qkhB1 ILE 7 HG12 -1.35 0.03 -0.04 -0.04 1.49 0.09 2qkhB1 ILE 7 HG13 -0.51 -0.01 0.08 -0.04 1.21 0.73 2qkhB1 ILE 7 HG23 -0.37 0.01 -0.03 -0.04 0.93 0.50 2qkhB1 ILE 7 HD13 -0.28 0.02 0.01 -0.04 0.88 0.59 2qkhB1 SER 8 H -0.15 0.05 -0.39 -0.55 8.46 7.43 2qkhB1 SER 8 HA 0.03 0.11 0.48 -0.75 4.49 4.36 2qkhB1 SER 8 HB2 0.09 0.06 -0.22 -0.04 3.95 3.84 2qkhB1 SER 8 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2qkhB1 ASP 9 H -0.06 0.61 -0.00 -0.55 8.40 8.40 2qkhB1 ASP 9 HA -0.03 0.02 0.41 -0.75 4.63 4.28 2qkhB1 ASP 9 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 2qkhB1 ASP 9 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.66 2qkhB1 TYR 10 H -0.24 0.70 -0.12 -0.55 8.29 8.08 2qkhB1 TYR 10 HA -0.18 0.04 0.47 -0.75 4.56 4.15 2qkhB1 TYR 10 HB2 -0.90 0.04 0.09 -0.04 3.06 2.25 2qkhB1 TYR 10 HB3 -0.56 0.05 0.12 -0.04 2.98 2.55 2qkhB1 TYR 10 HD2 -0.10 0.00 -0.18 -0.04 7.15 6.83 2qkhB1 TYR 10 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2qkhB1 SER 11 H -0.04 0.55 -0.09 -0.55 8.46 8.33 2qkhB1 SER 11 HA 0.08 0.00 0.44 -0.75 4.49 4.26 2qkhB1 SER 11 HB2 0.16 -0.04 0.09 -0.04 3.95 4.11 2qkhB1 SER 11 HB3 0.11 0.00 0.16 -0.04 3.93 4.16 2qkhB1 ILE 12 H -0.02 0.63 -0.19 -0.55 8.25 8.12 2qkhB1 ILE 12 HA -0.01 0.03 0.43 -0.75 4.18 3.88 2qkhB1 ILE 12 HB -0.03 0.11 0.15 -0.04 1.89 2.08 2qkhB1 ILE 12 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 2qkhB1 ILE 12 HG13 0.02 0.12 0.06 -0.04 1.21 1.37 2qkhB1 ILE 12 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2qkhB1 ILE 12 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 2qkhB1 ALA 13 H -0.12 0.51 -0.13 -0.55 8.40 8.12 2qkhB1 ALA 13 HA -0.10 0.02 0.52 -0.75 4.34 4.03 2qkhB1 ALA 13 HB3 -0.20 0.03 0.14 -0.04 1.41 1.34 2qkhB1 MET 14 H -0.23 0.54 -0.04 -0.55 8.47 8.19 2qkhB1 MET 14 HA -0.28 0.03 0.52 -0.75 4.52 4.04 2qkhB1 MET 14 HB2 -0.11 0.06 0.16 -0.04 2.15 2.22 2qkhB1 MET 14 HB3 -0.27 -0.03 0.02 -0.04 2.03 1.71 2qkhB1 MET 14 HG2 -0.49 0.14 0.07 -0.04 2.63 2.31 2qkhB1 MET 14 HG3 0.03 -0.03 0.01 -0.04 2.56 2.53 2qkhB1 MET 14 HE3 -0.13 -0.01 0.04 -0.04 2.10 1.96 2qkhB1 ASP 15 H -0.10 0.60 -0.14 -0.55 8.40 8.21 2qkhB1 ASP 15 HA -0.01 -0.02 0.44 -0.75 4.63 4.29 2qkhB1 ASP 15 HB2 0.03 0.03 0.14 -0.04 2.71 2.86 2qkhB1 ASP 15 HB3 -0.01 0.10 0.22 -0.04 2.70 2.96 2qkhB1 LYS 16 H -0.08 0.54 -0.18 -0.55 8.42 8.15 2qkhB1 LYS 16 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 2qkhB1 LYS 16 HB2 -0.06 0.16 0.20 -0.04 1.87 2.13 2qkhB1 LYS 16 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 2qkhB1 LYS 16 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 2qkhB1 LYS 16 HG3 -0.03 0.13 0.09 -0.04 1.46 1.61 2qkhB1 LYS 16 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2qkhB1 LYS 16 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2qkhB1 LYS 16 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2qkhB1 LYS 16 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2qkhB1 ILE 17 H -0.13 0.39 -0.21 -0.55 8.25 7.76 2qkhB1 ILE 17 HA -0.02 0.01 0.53 -0.75 4.18 3.94 2qkhB1 ILE 17 HB -0.22 0.19 0.22 -0.04 1.89 2.04 2qkhB1 ILE 17 HG12 -0.05 -0.05 0.06 -0.04 1.49 1.41 2qkhB1 ILE 17 HG13 -0.10 0.10 0.12 -0.04 1.21 1.29 2qkhB1 ILE 17 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2qkhB1 ILE 17 HD13 -0.11 -0.02 0.02 -0.04 0.88 0.73 2qkhB1 HIS 18 H -0.23 0.57 -0.01 -0.55 8.41 8.20 2qkhB1 HIS 18 HA 0.02 -0.01 0.50 -0.75 4.63 4.38 2qkhB1 HIS 18 HB2 -0.01 0.12 0.17 -0.04 3.26 3.51 2qkhB1 HIS 18 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.12 2qkhB1 HIS 18 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2qkhB1 HIS 18 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 2qkhB1 GLN 19 H 0.09 0.61 -0.16 -0.55 8.47 8.46 2qkhB1 GLN 19 HA 0.16 0.00 0.51 -0.75 4.36 4.27 2qkhB1 GLN 19 HB2 0.06 0.16 0.19 -0.04 2.15 2.51 2qkhB1 GLN 19 HB3 0.09 -0.06 0.05 -0.04 2.02 2.06 2qkhB1 GLN 19 HG2 0.07 -0.06 0.04 -0.04 2.40 2.42 2qkhB1 GLN 19 HG3 0.06 0.29 0.08 -0.04 2.39 2.77 2qkhB1 GLN 19 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2qkhB1 GLN 19 HE22 0.02 0.00 -0.16 -0.04 7.69 7.52 2qkhB1 GLN 20 H 0.06 0.48 -0.08 -0.55 8.47 8.38 2qkhB1 GLN 20 HA 0.06 0.01 0.52 -0.75 4.36 4.19 2qkhB1 GLN 20 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 2qkhB1 GLN 20 HB3 0.04 0.11 0.16 -0.04 2.02 2.29 2qkhB1 GLN 20 HG2 0.03 -0.00 0.01 -0.04 2.40 2.39 2qkhB1 GLN 20 HG3 0.04 -0.03 -0.12 -0.04 2.39 2.24 2qkhB1 GLN 20 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2qkhB1 GLN 20 HE22 0.03 -0.07 0.08 -0.04 7.69 7.68 2qkhB1 ASP 21 H 0.11 0.61 -0.10 -0.55 8.40 8.47 2qkhB1 ASP 21 HA 0.11 -0.00 0.46 -0.75 4.63 4.44 2qkhB1 ASP 21 HB2 0.14 0.14 0.21 -0.04 2.71 3.16 2qkhB1 ASP 21 HB3 0.12 -0.05 0.03 -0.04 2.70 2.75 2qkhB1 PHE 22 H 0.25 0.55 -0.17 -0.55 8.34 8.41 2qkhB1 PHE 22 HA 0.05 0.00 0.36 -0.75 4.62 4.28 2qkhB1 PHE 22 HB2 -0.01 0.03 0.13 -0.04 3.15 3.25 2qkhB1 PHE 22 HB3 0.04 0.13 0.20 -0.04 3.06 3.38 2qkhB1 PHE 22 HD2 -0.04 0.00 0.04 -0.04 7.28 7.24 2qkhB1 PHE 22 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 2qkhB1 PHE 22 HZ 0.06 -0.00 -0.01 -0.04 7.32 7.33 2qkhB1 VAL 23 H 0.11 0.50 -0.08 -0.55 8.24 8.22 2qkhB1 VAL 23 HA -0.20 -0.01 0.45 -0.75 4.13 3.61 2qkhB1 VAL 23 HB 0.02 0.09 0.20 -0.04 2.12 2.39 2qkhB1 VAL 23 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.84 2qkhB1 VAL 23 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 2qkhB1 ASN 24 H 0.07 0.68 -0.11 -0.55 8.53 8.63 2qkhB1 ASN 24 HA 0.02 -0.03 0.44 -0.75 4.76 4.44 2qkhB1 ASN 24 HB2 0.11 0.16 0.19 -0.04 2.88 3.30 2qkhB1 ASN 24 HB3 0.07 -0.06 0.01 -0.04 2.79 2.76 2qkhB1 ASN 24 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 2qkhB1 ASN 24 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.72 2qkhB1 TRP 25 H 0.28 0.53 -0.19 -0.55 7.97 8.04 2qkhB1 TRP 25 HA 0.00 0.00 0.45 -0.75 4.62 4.32 2qkhB1 TRP 25 HB2 0.06 0.01 0.11 -0.04 3.23 3.38 2qkhB1 TRP 25 HB3 0.07 0.13 0.19 -0.04 3.23 3.58 2qkhB1 TRP 25 HD1 0.04 -0.02 0.00 -0.04 7.22 7.20 2qkhB1 TRP 25 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 2qkhB1 TRP 25 HE3 0.00 0.08 -0.19 -0.04 7.59 7.44 2qkhB1 TRP 25 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 2qkhB1 TRP 25 HZ3 0.11 -0.02 -0.04 -0.04 7.13 7.14 2qkhB1 TRP 25 HH2 0.06 -0.02 -0.02 -0.04 7.19 7.17 2qkhB1 LEU 26 H 0.09 0.57 -0.04 -0.55 8.37 8.45 2qkhB1 LEU 26 HA -0.13 -0.00 0.43 -0.75 4.35 3.89 2qkhB1 LEU 26 HB2 -0.16 0.13 0.22 -0.04 1.64 1.79 2qkhB1 LEU 26 HB3 -0.12 -0.06 0.04 -0.04 1.64 1.45 2qkhB1 LEU 26 HG -0.65 0.21 0.07 -0.04 1.64 1.22 2qkhB1 LEU 26 HD13 -0.56 -0.03 -0.01 -0.04 0.93 0.29 2qkhB1 LEU 26 HD23 0.12 -0.02 0.01 -0.04 0.89 0.97 2qkhB1 LEU 27 H -0.07 0.62 -0.08 -0.55 8.37 8.29 2qkhB1 LEU 27 HA -0.09 -0.02 0.46 -0.75 4.35 3.96 2qkhB1 LEU 27 HB2 -0.04 0.16 0.18 -0.04 1.64 1.90 2qkhB1 LEU 27 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 2qkhB1 LEU 27 HG -0.05 0.06 0.08 -0.04 1.64 1.68 2qkhB1 LEU 27 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2qkhB1 LEU 27 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 2qkhB1 ALA 28 H -0.14 0.48 -0.25 -0.55 8.40 7.95 2qkhB1 ALA 28 HA -0.12 -0.04 0.42 -0.75 4.34 3.85 2qkhB1 ALA 28 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 2qkhB1 GLN 29 H -0.35 0.42 -0.46 -0.55 8.47 7.55 2qkhB1 GLN 29 HA -0.37 0.14 0.37 -0.75 4.36 3.75 2qkhB1 GLN 29 HB2 -0.30 0.09 0.14 -0.04 2.15 2.04 2qkhB1 GLN 29 HB3 -0.30 -0.08 0.08 -0.04 2.02 1.67 2qkhB1 GLN 29 HG2 -1.01 0.30 0.14 -0.04 2.40 1.79 2qkhB1 GLN 29 HG3 -0.92 -0.11 0.03 -0.04 2.39 1.35 2qkhB1 GLN 29 HE21 -1.01 -0.06 -0.08 -0.04 6.97 5.79 2qkhB1 GLN 29 HE22 -1.50 0.28 -0.02 -0.04 7.69 6.41 2qkhB1 LYS 30 H -0.15 0.33 -0.22 -0.55 8.42 7.84 2qkhB1 LYS 30 HA -0.08 0.02 0.42 -0.75 4.32 3.92 2qkhB1 LYS 30 HB2 -0.08 0.01 0.14 -0.04 1.87 1.90 2qkhB1 LYS 30 HB3 -0.08 0.05 0.11 -0.04 1.79 1.83 2qkhB1 LYS 30 HG2 -0.05 0.00 -0.12 -0.04 1.46 1.25 2qkhB1 LYS 30 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.38 2qkhB1 LYS 30 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2qkhB1 LYS 30 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 2qkhB1 LYS 30 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2qkhB1 LYS 30 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2qkhB1 GLY 31 H -0.10 0.23 -0.20 -0.55 8.43 7.81 2qkhB1 GLY 31 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.82 2qkhB1 GLY 31 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 2qkhB1 LYS 32 H -0.11 0.40 -0.87 -0.55 8.42 7.29 2qkhB1 LYS 32 HA -0.09 0.11 0.16 -0.75 4.32 3.75 2qkhB1 LYS 32 HB2 -0.04 0.40 0.25 -0.04 1.87 2.43 2qkhB1 LYS 32 HB3 -0.04 -0.10 0.15 -0.04 1.79 1.76 2qkhB1 LYS 32 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.31 2qkhB1 LYS 32 HG3 -0.04 -0.08 0.03 -0.04 1.46 1.33 2qkhB1 LYS 32 HD2 -0.07 0.17 0.01 -0.04 1.69 1.76 2qkhB1 LYS 32 HD3 -0.05 0.16 -0.13 -0.04 1.68 1.62 2qkhB1 LYS 32 HE2 -0.03 -0.07 0.00 -0.04 2.99 2.86 2qkhB1 LYS 32 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86