============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 12 0.900 48.229 21.404 51.672 -99.200 -91.000 TYR 14 0.840 47.336 11.419 55.360 -99.200 -91.000 PHE 22 1.000 44.215 13.543 38.821 -99.200 -91.000 HIS 30 0.900 48.767 13.901 30.237 -99.200 -91.000 PHE 31 1.000 55.493 6.246 27.317 -99.200 -91.000 PHE 34 1.000 55.355 10.703 22.232 -99.200 -91.000 TRP 39 1.040 49.528 15.598 22.045 -99.200 -91.000 TRP6 39 1.020 50.276 14.752 24.094 -99.200 -91.000 HIS 41 0.900 52.292 15.858 14.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwH1 ALA 1 HA -0.00 -0.09 0.20 -0.75 4.34 3.69 2fkwH1 ALA 1 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.36 2fkwH1 THR 2 H -0.00 0.03 0.08 -0.55 8.28 7.84 2fkwH1 THR 2 HA -0.00 0.04 0.38 -0.75 4.39 4.05 2fkwH1 THR 2 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 2fkwH1 THR 2 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2fkwH1 LEU 3 H -0.00 0.09 0.18 -0.55 8.37 8.10 2fkwH1 LEU 3 HA -0.00 0.20 0.79 -0.75 4.35 4.58 2fkwH1 LEU 3 HB2 0.00 -0.03 0.01 -0.04 1.64 1.58 2fkwH1 LEU 3 HB3 0.00 -0.13 -0.02 -0.04 1.64 1.45 2fkwH1 LEU 3 HG 0.00 0.16 -0.10 -0.04 1.64 1.66 2fkwH1 LEU 3 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2fkwH1 LEU 3 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2fkwH1 THR 4 H 0.00 0.11 0.15 -0.55 8.28 7.99 2fkwH1 THR 4 HA -0.00 0.20 0.61 -0.75 4.39 4.44 2fkwH1 THR 4 HB 0.00 -0.07 0.15 -0.04 4.32 4.36 2fkwH1 THR 4 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 2fkwH1 ALA 5 H -0.00 0.21 0.18 -0.55 8.40 8.24 2fkwH1 ALA 5 HA -0.00 0.14 0.27 -0.75 4.34 3.99 2fkwH1 ALA 5 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 2fkwH1 GLU 6 H 0.01 0.06 -0.17 -0.55 8.60 7.95 2fkwH1 GLU 6 HA 0.01 0.13 0.36 -0.75 4.29 4.04 2fkwH1 GLU 6 HB2 0.01 0.07 0.07 -0.04 2.09 2.19 2fkwH1 GLU 6 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 2fkwH1 GLU 6 HG2 0.02 0.02 -0.37 -0.04 2.34 1.96 2fkwH1 GLU 6 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 2fkwH1 GLN 7 H 0.01 0.03 -0.11 -0.55 8.47 7.85 2fkwH1 GLN 7 HA 0.02 0.10 0.45 -0.75 4.36 4.18 2fkwH1 GLN 7 HB2 0.01 -0.03 0.09 -0.04 2.15 2.17 2fkwH1 GLN 7 HB3 0.01 0.09 0.04 -0.04 2.02 2.11 2fkwH1 GLN 7 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2fkwH1 GLN 7 HG3 0.01 -0.09 0.07 -0.04 2.39 2.34 2fkwH1 GLN 7 HE21 -0.00 0.06 0.01 -0.04 6.97 6.99 2fkwH1 GLN 7 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2fkwH1 SER 8 H 0.01 0.55 -0.34 -0.55 8.46 8.14 2fkwH1 SER 8 HA 0.03 0.04 0.43 -0.75 4.49 4.23 2fkwH1 SER 8 HB2 -0.00 0.05 -0.05 -0.04 3.95 3.90 2fkwH1 SER 8 HB3 -0.00 0.10 0.09 -0.04 3.93 4.08 2fkwH1 GLU 9 H 0.02 0.51 -0.04 -0.55 8.60 8.55 2fkwH1 GLU 9 HA 0.07 0.00 0.40 -0.75 4.29 4.01 2fkwH1 GLU 9 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 2fkwH1 GLU 9 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 2fkwH1 GLU 9 HG2 0.01 0.10 0.12 -0.04 2.34 2.52 2fkwH1 GLU 9 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 2fkwH1 GLU 10 H 0.06 0.49 -0.17 -0.55 8.60 8.43 2fkwH1 GLU 10 HA 0.10 0.01 0.46 -0.75 4.29 4.10 2fkwH1 GLU 10 HB2 0.06 0.11 0.21 -0.04 2.09 2.43 2fkwH1 GLU 10 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.01 2fkwH1 GLU 10 HG2 0.07 -0.02 0.04 -0.04 2.34 2.38 2fkwH1 GLU 10 HG3 0.05 -0.00 0.07 -0.04 2.34 2.42 2fkwH1 LEU 11 H 0.08 0.60 -0.11 -0.55 8.37 8.39 2fkwH1 LEU 11 HA 0.09 0.02 0.47 -0.75 4.35 4.19 2fkwH1 LEU 11 HB2 0.02 0.01 0.13 -0.04 1.64 1.75 2fkwH1 LEU 11 HB3 0.07 0.11 0.21 -0.04 1.64 1.98 2fkwH1 LEU 11 HG 0.08 -0.05 -0.26 -0.04 1.64 1.38 2fkwH1 LEU 11 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 2fkwH1 LEU 11 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 2fkwH1 HIS 12 H 0.18 0.55 -0.12 -0.55 8.41 8.48 2fkwH1 HIS 12 HA 0.05 -0.02 0.36 -0.75 4.63 4.27 2fkwH1 HIS 12 HB2 0.03 0.14 0.12 -0.04 3.26 3.50 2fkwH1 HIS 12 HB3 0.03 0.07 0.05 -0.04 3.20 3.31 2fkwH1 HIS 12 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 2fkwH1 HIS 12 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2fkwH1 LYS 13 H 0.12 0.46 -0.32 -0.55 8.42 8.12 2fkwH1 LYS 13 HA -0.03 0.00 0.50 -0.75 4.32 4.04 2fkwH1 LYS 13 HB2 0.06 0.32 0.21 -0.04 1.87 2.41 2fkwH1 LYS 13 HB3 -0.17 -0.04 -0.05 -0.04 1.79 1.49 2fkwH1 LYS 13 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 2fkwH1 LYS 13 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.43 2fkwH1 LYS 13 HD2 0.06 0.31 0.11 -0.04 1.69 2.13 2fkwH1 LYS 13 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 2fkwH1 LYS 13 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 2fkwH1 LYS 13 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2fkwH1 TYR 14 H 0.29 0.41 -0.17 -0.55 8.29 8.27 2fkwH1 TYR 14 HA -0.02 0.02 0.48 -0.75 4.56 4.28 2fkwH1 TYR 14 HB2 -0.00 0.25 0.23 -0.04 3.06 3.50 2fkwH1 TYR 14 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.97 2fkwH1 TYR 14 HD2 0.00 0.13 0.11 -0.04 7.15 7.36 2fkwH1 TYR 14 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 2fkwH1 VAL 15 H 0.02 0.33 -0.17 -0.55 8.24 7.87 2fkwH1 VAL 15 HA -0.00 0.05 0.44 -0.75 4.13 3.86 2fkwH1 VAL 15 HB -0.26 0.08 0.13 -0.04 2.12 2.03 2fkwH1 VAL 15 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 2fkwH1 VAL 15 HG23 0.05 0.05 -0.00 -0.04 0.95 1.01 2fkwH1 ILE 16 H -0.21 0.70 -0.04 -0.55 8.25 8.15 2fkwH1 ILE 16 HA -0.13 0.03 0.55 -0.75 4.18 3.88 2fkwH1 ILE 16 HB -0.11 0.11 0.23 -0.04 1.89 2.08 2fkwH1 ILE 16 HG12 -0.55 0.24 0.10 -0.04 1.49 1.24 2fkwH1 ILE 16 HG13 -0.08 -0.04 0.01 -0.04 1.21 1.06 2fkwH1 ILE 16 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2fkwH1 ILE 16 HD13 -0.12 -0.02 -0.00 -0.04 0.88 0.70 2fkwH1 ASP 17 H -0.07 0.61 -0.07 -0.55 8.40 8.31 2fkwH1 ASP 17 HA -0.04 0.01 0.43 -0.75 4.63 4.28 2fkwH1 ASP 17 HB2 -0.12 0.29 0.23 -0.04 2.71 3.07 2fkwH1 ASP 17 HB3 -0.06 0.02 0.02 -0.04 2.70 2.64 2fkwH1 GLY 18 H 0.01 0.70 -0.05 -0.55 8.43 8.54 2fkwH1 GLY 18 HA2 0.05 -0.01 0.54 -0.51 4.01 4.09 2fkwH1 GLY 18 HA3 0.04 0.10 0.35 -0.51 4.01 3.99 2fkwH1 THR 19 H -0.01 0.53 -0.27 -0.55 8.28 7.99 2fkwH1 THR 19 HA 0.04 0.00 0.52 -0.75 4.39 4.21 2fkwH1 THR 19 HB -0.02 0.17 0.21 -0.04 4.32 4.63 2fkwH1 THR 19 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2fkwH1 ARG 20 H 0.01 0.51 -0.12 -0.55 8.46 8.31 2fkwH1 ARG 20 HA 0.03 0.00 0.55 -0.75 4.34 4.17 2fkwH1 ARG 20 HB2 -0.00 0.14 0.24 -0.04 1.90 2.24 2fkwH1 ARG 20 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2fkwH1 ARG 20 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2fkwH1 ARG 20 HG3 -0.01 0.08 0.06 -0.04 1.67 1.77 2fkwH1 ARG 20 HD2 -0.03 0.00 -0.09 -0.04 3.22 3.07 2fkwH1 ARG 20 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2fkwH1 VAL 21 H 0.04 0.65 0.00 -0.55 8.24 8.38 2fkwH1 VAL 21 HA 0.02 -0.01 0.50 -0.75 4.13 3.89 2fkwH1 VAL 21 HB 0.06 0.16 0.23 -0.04 2.12 2.53 2fkwH1 VAL 21 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2fkwH1 VAL 21 HG23 0.01 0.04 0.07 -0.04 0.95 1.04 2fkwH1 PHE 22 H 0.19 0.57 -0.16 -0.55 8.34 8.39 2fkwH1 PHE 22 HA 0.01 -0.02 0.42 -0.75 4.62 4.28 2fkwH1 PHE 22 HB2 0.01 0.09 0.16 -0.04 3.15 3.36 2fkwH1 PHE 22 HB3 0.00 0.13 0.15 -0.04 3.06 3.31 2fkwH1 PHE 22 HD2 0.01 0.02 -0.15 -0.04 7.28 7.12 2fkwH1 PHE 22 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.34 2fkwH1 PHE 22 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 2fkwH1 LEU 23 H 0.18 0.66 -0.04 -0.55 8.37 8.62 2fkwH1 LEU 23 HA 0.14 -0.01 0.52 -0.75 4.35 4.24 2fkwH1 LEU 23 HB2 0.08 0.04 0.14 -0.04 1.64 1.86 2fkwH1 LEU 23 HB3 0.05 0.10 0.20 -0.04 1.64 1.95 2fkwH1 LEU 23 HG 0.02 -0.04 -0.18 -0.04 1.64 1.41 2fkwH1 LEU 23 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2fkwH1 LEU 23 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2fkwH1 GLY 24 H 0.03 0.72 -0.08 -0.55 8.43 8.55 2fkwH1 GLY 24 HA2 0.01 -0.02 0.42 -0.51 4.01 3.90 2fkwH1 GLY 24 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2fkwH1 LEU 25 H -0.05 0.61 -0.03 -0.55 8.37 8.35 2fkwH1 LEU 25 HA -0.03 0.01 0.51 -0.75 4.35 4.08 2fkwH1 LEU 25 HB2 -0.23 0.11 0.17 -0.04 1.64 1.65 2fkwH1 LEU 25 HB3 -0.12 -0.05 0.09 -0.04 1.64 1.52 2fkwH1 LEU 25 HG -0.05 0.02 0.11 -0.04 1.64 1.67 2fkwH1 LEU 25 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 2fkwH1 LEU 25 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 2fkwH1 ALA 26 H -0.08 0.54 -0.22 -0.55 8.40 8.09 2fkwH1 ALA 26 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 2fkwH1 ALA 26 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 2fkwH1 LEU 27 H 0.04 0.68 -0.13 -0.55 8.37 8.42 2fkwH1 LEU 27 HA 0.11 0.02 0.57 -0.75 4.35 4.29 2fkwH1 LEU 27 HB2 0.03 0.16 0.23 -0.04 1.64 2.02 2fkwH1 LEU 27 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 2fkwH1 LEU 27 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2fkwH1 LEU 27 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2fkwH1 LEU 27 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2fkwH1 VAL 28 H 0.05 0.53 -0.04 -0.55 8.24 8.23 2fkwH1 VAL 28 HA 0.10 0.00 0.41 -0.75 4.13 3.89 2fkwH1 VAL 28 HB 0.04 0.16 0.21 -0.04 2.12 2.48 2fkwH1 VAL 28 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.92 2fkwH1 VAL 28 HG23 0.00 0.07 0.10 -0.04 0.95 1.08 2fkwH1 ALA 29 H 0.09 0.59 -0.15 -0.55 8.40 8.39 2fkwH1 ALA 29 HA 0.06 -0.01 0.30 -0.75 4.34 3.95 2fkwH1 ALA 29 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2fkwH1 HIS 30 H 0.32 0.57 -0.22 -0.55 8.41 8.54 2fkwH1 HIS 30 HA 0.19 -0.01 0.50 -0.75 4.63 4.55 2fkwH1 HIS 30 HB2 0.16 0.10 0.24 -0.04 3.26 3.73 2fkwH1 HIS 30 HB3 0.31 -0.06 0.05 -0.04 3.20 3.46 2fkwH1 HIS 30 HD2 0.03 -0.02 0.01 -0.04 6.97 6.94 2fkwH1 HIS 30 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 2fkwH1 PHE 31 H 0.36 0.61 -0.08 -0.55 8.34 8.68 2fkwH1 PHE 31 HA 0.17 0.01 0.47 -0.75 4.62 4.52 2fkwH1 PHE 31 HB2 0.07 -0.02 0.13 -0.04 3.15 3.28 2fkwH1 PHE 31 HB3 0.09 0.13 0.24 -0.04 3.06 3.48 2fkwH1 PHE 31 HD2 0.03 0.02 -0.06 -0.04 7.28 7.24 2fkwH1 PHE 31 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 2fkwH1 PHE 31 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 2fkwH1 LEU 32 H 0.26 0.75 -0.00 -0.55 8.37 8.83 2fkwH1 LEU 32 HA 0.04 -0.01 0.46 -0.75 4.35 4.09 2fkwH1 LEU 32 HB2 0.09 0.14 0.13 -0.04 1.64 1.95 2fkwH1 LEU 32 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 2fkwH1 LEU 32 HG 0.19 0.20 0.02 -0.04 1.64 2.01 2fkwH1 LEU 32 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.90 2fkwH1 LEU 32 HD23 0.18 -0.02 0.01 -0.04 0.89 1.01 2fkwH1 ALA 33 H 0.13 0.41 -0.30 -0.55 8.40 8.09 2fkwH1 ALA 33 HA 0.07 0.02 0.51 -0.75 4.34 4.19 2fkwH1 ALA 33 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 2fkwH1 PHE 34 H 0.39 0.65 0.00 -0.55 8.34 8.83 2fkwH1 PHE 34 HA -0.01 0.08 0.57 -0.75 4.62 4.51 2fkwH1 PHE 34 HB2 -0.20 -0.08 0.12 -0.04 3.15 2.95 2fkwH1 PHE 34 HB3 -0.19 0.08 0.25 -0.04 3.06 3.16 2fkwH1 PHE 34 HD2 -0.53 -0.01 -0.04 -0.04 7.28 6.66 2fkwH1 PHE 34 HE2 -0.18 -0.04 -0.01 -0.04 7.38 7.11 2fkwH1 PHE 34 HZ -0.10 -0.06 -0.01 -0.04 7.32 7.10 2fkwH1 SER 35 H -0.09 0.46 -0.18 -0.55 8.46 8.11 2fkwH1 SER 35 HA -0.36 0.03 0.27 -0.75 4.49 3.67 2fkwH1 SER 35 HB2 -0.15 0.06 0.18 -0.04 3.95 4.00 2fkwH1 SER 35 HB3 -0.14 -0.09 0.03 -0.04 3.93 3.69 2fkwH1 ALA 36 H -0.04 0.42 -0.10 -0.55 8.40 8.13 2fkwH1 ALA 36 HA -0.06 0.08 0.35 -0.75 4.34 3.95 2fkwH1 ALA 36 HB3 -0.02 -0.04 0.11 -0.04 1.41 1.43 2fkwH1 THR 37 H -0.07 0.45 -0.45 -0.55 8.28 7.66 2fkwH1 THR 37 HA -0.01 0.10 0.74 -0.75 4.39 4.47 2fkwH1 THR 37 HB 0.10 0.75 0.22 -0.04 4.32 5.35 2fkwH1 THR 37 HG23 0.19 -0.02 0.00 -0.04 1.22 1.34 2fkwH1 PRO 38 HA -0.10 0.19 0.58 -0.51 4.44 4.59 2fkwH1 PRO 38 HB2 -0.06 -0.04 -0.01 -0.04 2.28 2.13 2fkwH1 PRO 38 HB3 -0.09 -0.00 0.13 -0.04 2.02 2.01 2fkwH1 PRO 38 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 2fkwH1 PRO 38 HG3 -0.04 0.06 0.07 -0.04 2.03 2.09 2fkwH1 PRO 38 HD2 0.01 0.03 0.19 -0.04 3.68 3.88 2fkwH1 PRO 38 HD3 -0.01 0.17 0.26 -0.04 3.65 4.02 2fkwH1 TRP 39 H 0.19 0.05 -0.44 -0.55 7.97 7.22 2fkwH1 TRP 39 HA -0.05 -0.08 0.44 -0.75 4.62 4.17 2fkwH1 TRP 39 HB2 -0.01 -0.05 0.05 -0.04 3.23 3.17 2fkwH1 TRP 39 HB3 -0.00 0.17 0.01 -0.04 3.23 3.37 2fkwH1 TRP 39 HD1 0.05 -0.07 0.05 -0.04 7.22 7.21 2fkwH1 TRP 39 HE1 0.08 -0.03 -0.02 -0.04 10.20 10.19 2fkwH1 TRP 39 HE3 0.08 0.11 -0.38 -0.04 7.59 7.35 2fkwH1 TRP 39 HZ2 0.11 -0.03 -0.03 -0.04 7.44 7.45 2fkwH1 TRP 39 HZ3 0.15 0.12 0.01 -0.04 7.13 7.37 2fkwH1 TRP 39 HH2 0.20 -0.03 -0.02 -0.04 7.19 7.30 2fkwH1 LEU 40 H 0.04 0.04 0.19 -0.55 8.37 8.08 2fkwH1 LEU 40 HA 0.07 -0.07 0.33 -0.75 4.35 3.93 2fkwH1 LEU 40 HB2 -0.39 0.32 0.02 -0.04 1.64 1.54 2fkwH1 LEU 40 HB3 -0.11 -0.05 0.21 -0.04 1.64 1.65 2fkwH1 LEU 40 HG -1.71 -0.10 -0.17 -0.04 1.64 -0.38 2fkwH1 LEU 40 HD13 -0.96 0.01 -0.05 -0.04 0.93 -0.11 2fkwH1 LEU 40 HD23 -0.09 -0.01 0.04 -0.04 0.89 0.79 2fkwH1 HIS 41 H -0.18 0.47 -0.46 -0.55 8.41 7.70 2fkwH1 HIS 41 HA -0.08 0.07 0.16 -0.75 4.63 4.03 2fkwH1 HIS 41 HB2 -0.06 0.13 -0.15 -0.04 3.26 3.14 2fkwH1 HIS 41 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.11 2fkwH1 HIS 41 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2fkwH1 HIS 41 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.69