============================================================================= 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 2.066 -8.396 -1.474 -99.200 -91.000 PHE 7 1.000 -3.666 -2.382 -0.310 -99.200 -91.000 PHE 11 1.000 -0.534 -2.448 1.298 -99.200 -91.000 PHE 18 1.000 -2.110 1.646 -2.409 -99.200 -91.000 TRP 24 1.040 5.878 9.030 -4.522 -99.200 -91.000 TRP6 24 1.020 6.769 8.300 -2.422 -99.200 -91.000 PHE 36 1.000 13.574 -1.958 -0.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA9 TYR 1 H -0.17 0.00 0.03 -0.55 8.29 7.59 1undA9 TYR 1 HA 0.03 -0.06 0.09 -0.75 4.56 3.87 1undA9 TYR 1 HB2 0.04 -0.00 0.11 -0.04 3.06 3.17 1undA9 TYR 1 HB3 0.05 -0.02 0.04 -0.04 2.98 3.00 1undA9 TYR 1 HD2 0.07 -0.04 -0.03 -0.04 7.15 7.11 1undA9 TYR 1 HE2 0.11 0.03 -0.08 -0.04 6.85 6.87 1undA9 LEU 2 H -0.16 0.29 0.00 -0.55 8.37 7.96 1undA9 LEU 2 HA -0.04 0.01 0.50 -0.75 4.35 4.07 1undA9 LEU 2 HB2 -0.05 -0.07 -0.03 -0.04 1.64 1.44 1undA9 LEU 2 HB3 -0.09 0.24 -0.12 -0.04 1.64 1.63 1undA9 LEU 2 HG -0.11 -0.06 -0.17 -0.04 1.64 1.27 1undA9 LEU 2 HD13 0.01 0.04 -0.18 -0.04 0.93 0.76 1undA9 LEU 2 HD23 -0.86 0.02 -0.16 -0.04 0.89 -0.16 1undA9 SER 3 H -0.05 0.16 0.13 -0.55 8.46 8.16 1undA9 SER 3 HA -0.10 0.12 0.48 -0.75 4.49 4.23 1undA9 SER 3 HB2 -0.07 0.02 0.16 -0.04 3.95 4.02 1undA9 SER 3 HB3 -0.05 0.14 0.18 -0.04 3.93 4.16 1undA9 GLU 4 H -0.18 0.20 0.21 -0.55 8.60 8.29 1undA9 GLU 4 HA -0.52 0.17 0.34 -0.75 4.29 3.52 1undA9 GLU 4 HB2 -0.23 -0.00 0.13 -0.04 2.09 1.94 1undA9 GLU 4 HB3 -0.42 0.01 0.14 -0.04 1.99 1.69 1undA9 GLU 4 HG2 -0.61 0.08 0.07 -0.04 2.34 1.84 1undA9 GLU 4 HG3 -0.28 -0.03 0.13 -0.04 2.34 2.13 1undA9 GLN 5 H -0.10 0.01 -0.41 -0.55 8.47 7.42 1undA9 GLN 5 HA -0.05 0.15 0.74 -0.75 4.36 4.45 1undA9 GLN 5 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.09 1undA9 GLN 5 HB3 -0.03 0.09 -0.02 -0.04 2.02 2.02 1undA9 GLN 5 HG2 -0.04 0.07 0.01 -0.04 2.40 2.39 1undA9 GLN 5 HG3 -0.04 0.05 0.02 -0.04 2.39 2.38 1undA9 GLN 5 HE21 -0.09 0.07 -0.18 -0.04 6.97 6.73 1undA9 GLN 5 HE22 -0.11 0.02 -0.13 -0.04 7.69 7.42 1undA9 ASP 6 H -0.04 0.03 -0.07 -0.55 8.40 7.78 1undA9 ASP 6 HA 0.01 0.09 0.41 -0.75 4.63 4.39 1undA9 ASP 6 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.71 1undA9 ASP 6 HB3 0.00 0.10 -0.02 -0.04 2.70 2.74 1undA9 PHE 7 H 0.02 0.44 -0.43 -0.55 8.34 7.81 1undA9 PHE 7 HA -0.24 0.08 0.35 -0.75 4.62 4.06 1undA9 PHE 7 HB2 -0.46 0.15 -0.10 -0.04 3.15 2.70 1undA9 PHE 7 HB3 -0.37 0.04 -0.00 -0.04 3.06 2.68 1undA9 PHE 7 HD2 -0.71 0.04 -0.15 -0.04 7.28 6.42 1undA9 PHE 7 HE2 -0.83 0.03 -0.10 -0.04 7.38 6.44 1undA9 PHE 7 HZ -3.06 0.01 -0.07 -0.04 7.32 4.15 1undA9 VAL 8 H 0.10 0.26 -0.31 -0.55 8.24 7.74 1undA9 VAL 8 HA 0.13 0.04 0.26 -0.75 4.13 3.80 1undA9 VAL 8 HB 0.03 0.15 0.17 -0.04 2.12 2.42 1undA9 VAL 8 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1undA9 VAL 8 HG23 0.06 0.02 0.00 -0.04 0.95 1.00 1undA9 SER 9 H 0.04 0.24 -0.61 -0.55 8.46 7.59 1undA9 SER 9 HA 0.03 0.03 0.44 -0.75 4.49 4.24 1undA9 SER 9 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 1undA9 SER 9 HB3 0.03 0.16 0.13 -0.04 3.93 4.22 1undA9 VAL 10 H 0.07 0.41 -0.02 -0.55 8.24 8.14 1undA9 VAL 10 HA 0.03 0.06 0.44 -0.75 4.13 3.91 1undA9 VAL 10 HB 0.18 0.02 0.14 -0.04 2.12 2.41 1undA9 VAL 10 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 1undA9 VAL 10 HG23 0.06 -0.00 0.01 -0.04 0.95 0.97 1undA9 PHE 11 H 0.17 0.54 -0.03 -0.55 8.34 8.48 1undA9 PHE 11 HA -0.19 0.09 0.50 -0.75 4.62 4.27 1undA9 PHE 11 HB2 -0.44 0.06 -0.09 -0.04 3.15 2.64 1undA9 PHE 11 HB3 -0.32 -0.06 -0.07 -0.04 3.06 2.56 1undA9 PHE 11 HD2 -0.52 0.01 -0.07 -0.04 7.28 6.66 1undA9 PHE 11 HE2 -0.35 0.01 -0.12 -0.04 7.38 6.88 1undA9 PHE 11 HZ -0.26 -0.03 -0.12 -0.04 7.32 6.86 1undA9 GLY 12 H 0.09 0.34 -0.12 -0.55 8.43 8.19 1undA9 GLY 12 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 1undA9 GLY 12 HA3 0.04 0.10 0.30 -0.51 4.01 3.95 1undA9 ILE 13 H 0.13 0.13 -0.23 -0.55 8.25 7.73 1undA9 ILE 13 HA 0.08 0.09 0.76 -0.75 4.18 4.35 1undA9 ILE 13 HB 0.14 -0.10 -0.04 -0.04 1.89 1.85 1undA9 ILE 13 HG12 0.19 0.12 -0.24 -0.04 1.49 1.53 1undA9 ILE 13 HG13 0.32 -0.04 -0.18 -0.04 1.21 1.27 1undA9 ILE 13 HG23 0.07 0.05 -0.20 -0.04 0.93 0.82 1undA9 ILE 13 HD13 0.25 -0.00 -0.14 -0.04 0.88 0.95 1undA9 THR 14 H 0.09 0.14 0.13 -0.55 8.28 8.08 1undA9 THR 14 HA 0.06 0.15 0.39 -0.75 4.39 4.23 1undA9 THR 14 HB 0.02 0.12 0.15 -0.04 4.32 4.57 1undA9 THR 14 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1undA9 ARG 15 H -0.02 0.19 0.20 -0.55 8.46 8.28 1undA9 ARG 15 HA -0.10 0.15 0.51 -0.75 4.34 4.14 1undA9 ARG 15 HB2 -0.08 -0.01 0.20 -0.04 1.90 1.96 1undA9 ARG 15 HB3 -0.06 0.06 -0.01 -0.04 1.80 1.75 1undA9 ARG 15 HG2 -0.18 0.04 0.06 -0.04 1.67 1.55 1undA9 ARG 15 HG3 -0.32 0.04 0.11 -0.04 1.67 1.46 1undA9 ARG 15 HD2 -0.13 -0.00 0.03 -0.04 3.22 3.07 1undA9 ARG 15 HD3 -0.10 0.02 0.01 -0.04 3.22 3.12 1undA9 GLY 16 H 0.02 0.01 -0.17 -0.55 8.43 7.74 1undA9 GLY 16 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1undA9 GLY 16 HA3 0.02 0.15 0.35 -0.51 4.01 4.01 1undA9 GLN 17 H 0.06 -0.03 -0.19 -0.55 8.47 7.77 1undA9 GLN 17 HA 0.03 0.10 0.34 -0.75 4.36 4.09 1undA9 GLN 17 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 1undA9 GLN 17 HB3 0.10 -0.01 0.05 -0.04 2.02 2.12 1undA9 GLN 17 HG2 0.06 0.06 -0.18 -0.04 2.40 2.29 1undA9 GLN 17 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1undA9 GLN 17 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 1undA9 GLN 17 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 1undA9 PHE 18 H 0.23 0.48 -0.35 -0.55 8.34 8.15 1undA9 PHE 18 HA 0.04 0.04 0.34 -0.75 4.62 4.29 1undA9 PHE 18 HB2 0.20 0.08 -0.04 -0.04 3.15 3.35 1undA9 PHE 18 HB3 0.05 0.00 0.10 -0.04 3.06 3.17 1undA9 PHE 18 HD2 0.12 0.01 -0.15 -0.04 7.28 7.23 1undA9 PHE 18 HE2 0.19 0.01 -0.05 -0.04 7.38 7.49 1undA9 PHE 18 HZ 0.26 0.08 -0.06 -0.04 7.32 7.55 1undA9 ALA 19 H 0.15 0.45 -0.15 -0.55 8.40 8.30 1undA9 ALA 19 HA -0.00 0.02 0.39 -0.75 4.34 4.00 1undA9 ALA 19 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1undA9 ALA 20 H -0.01 0.14 -0.63 -0.55 8.40 7.36 1undA9 ALA 20 HA -0.03 0.03 0.59 -0.75 4.34 4.17 1undA9 ALA 20 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1undA9 LEU 21 H -0.11 0.35 -0.06 -0.55 8.37 8.00 1undA9 LEU 21 HA -0.14 -0.01 0.41 -0.75 4.35 3.85 1undA9 LEU 21 HB2 -0.34 0.15 0.15 -0.04 1.64 1.56 1undA9 LEU 21 HB3 -0.36 -0.09 -0.00 -0.04 1.64 1.15 1undA9 LEU 21 HG -0.07 0.11 0.03 -0.04 1.64 1.68 1undA9 LEU 21 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 1undA9 LEU 21 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 1undA9 PRO 22 HA -0.11 0.13 0.43 -0.51 4.44 4.38 1undA9 PRO 22 HB2 -0.76 -0.24 0.10 -0.04 2.28 1.33 1undA9 PRO 22 HB3 0.08 0.04 0.15 -0.04 2.02 2.25 1undA9 PRO 22 HG2 0.09 0.03 0.12 -0.04 2.03 2.22 1undA9 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.26 1undA9 PRO 22 HD2 -0.32 0.04 0.23 -0.04 3.68 3.59 1undA9 PRO 22 HD3 -0.11 0.21 0.24 -0.04 3.65 3.95 1undA9 GLY 23 H -0.07 0.20 0.20 -0.55 8.43 8.21 1undA9 GLY 23 HA2 -0.03 0.08 0.35 -0.51 4.01 3.90 1undA9 GLY 23 HA3 -0.14 0.15 0.37 -0.51 4.01 3.88 1undA9 TRP 24 H 0.04 0.07 -0.29 -0.55 7.97 7.25 1undA9 TRP 24 HA -0.02 0.11 0.57 -0.75 4.62 4.53 1undA9 TRP 24 HB2 -0.02 0.06 0.03 -0.04 3.23 3.26 1undA9 TRP 24 HB3 -0.02 0.01 0.07 -0.04 3.23 3.25 1undA9 TRP 24 HD1 -0.02 -0.01 0.04 -0.04 7.22 7.18 1undA9 TRP 24 HE1 -0.02 0.05 0.03 -0.04 10.20 10.22 1undA9 TRP 24 HE3 -0.02 -0.04 -0.36 -0.04 7.59 7.13 1undA9 TRP 24 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 1undA9 TRP 24 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.04 1undA9 TRP 24 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.17 1undA9 LYS 25 H -1.70 0.14 -0.14 -0.55 8.42 6.16 1undA9 LYS 25 HA -1.22 0.04 0.41 -0.75 4.32 2.79 1undA9 LYS 25 HB2 -1.89 -0.02 0.10 -0.04 1.87 0.01 1undA9 LYS 25 HB3 -1.02 0.12 0.11 -0.04 1.79 0.96 1undA9 LYS 25 HG2 -0.41 0.01 -0.01 -0.04 1.46 1.01 1undA9 LYS 25 HG3 -0.43 0.06 -0.28 -0.04 1.46 0.77 1undA9 LYS 25 HD2 -0.18 0.04 -0.02 -0.04 1.69 1.49 1undA9 LYS 25 HD3 -0.35 -0.07 0.09 -0.04 1.68 1.30 1undA9 LYS 25 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 1undA9 LYS 25 HE3 -0.43 -0.03 0.02 -0.04 2.99 2.51 1undA9 GLN 26 H -0.49 0.43 -0.42 -0.55 8.47 7.43 1undA9 GLN 26 HA -0.51 0.03 0.29 -0.75 4.36 3.42 1undA9 GLN 26 HB2 -0.25 0.06 0.11 -0.04 2.15 2.04 1undA9 GLN 26 HB3 -0.22 -0.06 -0.07 -0.04 2.02 1.62 1undA9 GLN 26 HG2 -1.88 -0.05 -0.07 -0.04 2.40 0.36 1undA9 GLN 26 HG3 -0.62 0.18 -0.27 -0.04 2.39 1.64 1undA9 GLN 26 HE21 -0.30 0.60 -0.10 -0.04 6.97 7.13 1undA9 GLN 26 HE22 -0.14 -0.12 -0.02 -0.04 7.69 7.37 1undA9 LEU 27 H -0.05 0.57 -0.05 -0.55 8.37 8.29 1undA9 LEU 27 HA 0.15 0.00 0.35 -0.75 4.35 4.09 1undA9 LEU 27 HB2 0.07 -0.04 0.10 -0.04 1.64 1.73 1undA9 LEU 27 HB3 0.06 0.13 0.19 -0.04 1.64 1.97 1undA9 LEU 27 HG 0.10 0.15 0.16 -0.04 1.64 2.01 1undA9 LEU 27 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.71 1undA9 LEU 27 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1undA9 GLN 28 H 0.02 0.58 -0.23 -0.55 8.47 8.29 1undA9 GLN 28 HA 0.01 -0.01 0.40 -0.75 4.36 4.00 1undA9 GLN 28 HB2 0.22 0.10 0.10 -0.04 2.15 2.53 1undA9 GLN 28 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 1undA9 GLN 28 HG2 0.07 -0.05 -0.03 -0.04 2.40 2.34 1undA9 GLN 28 HG3 0.08 -0.02 0.02 -0.04 2.39 2.43 1undA9 GLN 28 HE21 0.11 0.02 -0.09 -0.04 6.97 6.97 1undA9 GLN 28 HE22 0.24 -0.01 -0.03 -0.04 7.69 7.85 1undA9 MET 29 H 0.00 0.65 -0.05 -0.55 8.47 8.52 1undA9 MET 29 HA -0.10 -0.02 0.44 -0.75 4.52 4.09 1undA9 MET 29 HB2 0.31 0.16 0.16 -0.04 2.15 2.73 1undA9 MET 29 HB3 -0.31 -0.04 0.02 -0.04 2.03 1.66 1undA9 MET 29 HG2 -0.09 -0.05 0.05 -0.04 2.63 2.50 1undA9 MET 29 HG3 -0.06 0.17 0.11 -0.04 2.56 2.73 1undA9 MET 29 HE3 -0.11 0.00 0.01 -0.04 2.10 1.95 1undA9 LYS 30 H 0.23 0.48 -0.25 -0.55 8.42 8.33 1undA9 LYS 30 HA 0.41 0.01 0.38 -0.75 4.32 4.37 1undA9 LYS 30 HB2 0.23 0.15 0.17 -0.04 1.87 2.38 1undA9 LYS 30 HB3 0.36 -0.06 0.01 -0.04 1.79 2.05 1undA9 LYS 30 HG2 0.44 -0.06 -0.01 -0.04 1.46 1.79 1undA9 LYS 30 HG3 0.51 0.22 0.02 -0.04 1.46 2.17 1undA9 LYS 30 HD2 0.24 -0.00 -0.03 -0.04 1.69 1.86 1undA9 LYS 30 HD3 0.24 -0.04 -0.02 -0.04 1.68 1.82 1undA9 LYS 30 HE2 0.25 -0.03 -0.05 -0.04 2.99 3.12 1undA9 LYS 30 HE3 0.50 0.02 -0.12 -0.04 2.99 3.35 1undA9 LYS 31 H 0.08 0.53 -0.05 -0.55 8.42 8.43 1undA9 LYS 31 HA 0.03 0.02 0.43 -0.75 4.32 4.05 1undA9 LYS 31 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.78 1undA9 LYS 31 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1undA9 LYS 31 HG2 -0.03 0.20 0.22 -0.04 1.46 1.81 1undA9 LYS 31 HG3 -0.11 0.03 0.03 -0.04 1.46 1.37 1undA9 LYS 31 HD2 -0.19 -0.02 -0.02 -0.04 1.69 1.42 1undA9 LYS 31 HD3 -0.23 -0.04 -0.02 -0.04 1.68 1.35 1undA9 LYS 31 HE2 -1.37 -0.01 -0.04 -0.04 2.99 1.54 1undA9 LYS 31 HE3 -0.72 -0.01 -0.04 -0.04 2.99 2.18 1undA9 GLU 32 H 0.03 0.61 -0.16 -0.55 8.60 8.53 1undA9 GLU 32 HA 0.16 -0.18 0.47 -0.75 4.29 3.99 1undA9 GLU 32 HB2 -0.02 0.09 0.17 -0.04 2.09 2.29 1undA9 GLU 32 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 1undA9 GLU 32 HG2 0.25 -0.09 0.01 -0.04 2.34 2.47 1undA9 GLU 32 HG3 0.10 0.05 0.01 -0.04 2.34 2.46 1undA9 LYS 33 H -0.11 0.64 0.06 -0.55 8.42 8.46 1undA9 LYS 33 HA -0.07 0.04 0.45 -0.75 4.32 3.99 1undA9 LYS 33 HB2 -0.34 0.13 0.10 -0.04 1.87 1.71 1undA9 LYS 33 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.62 1undA9 LYS 33 HG2 -1.10 -0.08 -0.11 -0.04 1.46 0.13 1undA9 LYS 33 HG3 -0.28 0.06 0.01 -0.04 1.46 1.21 1undA9 LYS 33 HD2 -0.22 -0.09 -0.06 -0.04 1.69 1.28 1undA9 LYS 33 HD3 -0.51 0.06 0.11 -0.04 1.68 1.30 1undA9 LYS 33 HE2 -0.50 -0.02 0.07 -0.04 2.99 2.50 1undA9 LYS 33 HE3 -0.23 0.11 0.05 -0.04 2.99 2.87 1undA9 GLY 34 H 0.06 0.21 -0.57 -0.55 8.43 7.58 1undA9 GLY 34 HA2 -0.19 -0.03 0.31 -0.51 4.01 3.59 1undA9 GLY 34 HA3 -0.37 -0.03 0.44 -0.51 4.01 3.54 1undA9 LEU 35 H 0.02 0.45 0.15 -0.55 8.37 8.44 1undA9 LEU 35 HA -0.00 0.13 0.48 -0.75 4.35 4.21 1undA9 LEU 35 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.74 1undA9 LEU 35 HB3 -0.04 0.13 -0.14 -0.04 1.64 1.55 1undA9 LEU 35 HG 0.03 0.03 -0.13 -0.04 1.64 1.52 1undA9 LEU 35 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1undA9 LEU 35 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 1undA9 PHE 36 H 0.14 0.35 0.20 -0.55 8.34 8.48 1undA9 PHE 36 HA -0.01 0.17 0.66 -0.75 4.62 4.69 1undA9 PHE 36 HB2 -0.01 -0.01 -0.10 -0.04 3.15 3.00 1undA9 PHE 36 HB3 -0.00 -0.01 -0.20 -0.04 3.06 2.81 1undA9 PHE 36 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 1undA9 PHE 36 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.33 1undA9 PHE 36 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27