============================================================================= 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 1.850 -7.771 -1.135 -99.200 -91.000 PHE 7 1.000 -3.613 -2.557 0.308 -99.200 -91.000 PHE 11 1.000 -0.576 -2.513 1.952 -99.200 -91.000 PHE 18 1.000 -2.150 1.424 -2.052 -99.200 -91.000 TRP 24 1.040 5.859 8.999 -4.036 -99.200 -91.000 TRP6 24 1.020 6.820 8.282 -1.959 -99.200 -91.000 PHE 36 1.000 13.972 -2.828 -1.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA11 TYR 1 H 0.06 0.00 0.02 -0.55 8.29 7.82 1undA11 TYR 1 HA 0.04 -0.06 0.09 -0.75 4.56 3.87 1undA11 TYR 1 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 1undA11 TYR 1 HB3 0.06 -0.02 0.03 -0.04 2.98 3.01 1undA11 TYR 1 HD2 0.09 -0.04 -0.02 -0.04 7.15 7.14 1undA11 TYR 1 HE2 0.15 0.01 -0.04 -0.04 6.85 6.93 1undA11 LEU 2 H -0.13 0.29 -0.02 -0.55 8.37 7.97 1undA11 LEU 2 HA -0.06 0.02 0.48 -0.75 4.35 4.03 1undA11 LEU 2 HB2 -0.08 -0.04 -0.03 -0.04 1.64 1.44 1undA11 LEU 2 HB3 -0.19 0.24 -0.09 -0.04 1.64 1.56 1undA11 LEU 2 HG -0.09 -0.08 -0.19 -0.04 1.64 1.23 1undA11 LEU 2 HD13 -0.07 0.04 -0.17 -0.04 0.93 0.70 1undA11 LEU 2 HD23 -0.93 0.02 -0.19 -0.04 0.89 -0.25 1undA11 SER 3 H -0.06 0.17 0.12 -0.55 8.46 8.15 1undA11 SER 3 HA -0.11 0.09 0.44 -0.75 4.49 4.16 1undA11 SER 3 HB2 -0.05 -0.07 0.17 -0.04 3.95 3.95 1undA11 SER 3 HB3 -0.07 0.01 0.13 -0.04 3.93 3.97 1undA11 GLU 4 H -0.20 0.21 0.22 -0.55 8.60 8.29 1undA11 GLU 4 HA -0.56 0.17 0.28 -0.75 4.29 3.42 1undA11 GLU 4 HB2 -0.24 -0.00 0.13 -0.04 2.09 1.94 1undA11 GLU 4 HB3 -0.44 -0.01 0.15 -0.04 1.99 1.65 1undA11 GLU 4 HG2 -0.31 -0.03 0.14 -0.04 2.34 2.10 1undA11 GLU 4 HG3 -0.34 0.04 0.08 -0.04 2.34 2.08 1undA11 GLN 5 H -0.11 0.03 -0.42 -0.55 8.47 7.43 1undA11 GLN 5 HA -0.05 0.14 0.76 -0.75 4.36 4.46 1undA11 GLN 5 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.10 1undA11 GLN 5 HB3 -0.03 0.09 -0.00 -0.04 2.02 2.04 1undA11 GLN 5 HG2 -0.04 0.07 0.01 -0.04 2.40 2.40 1undA11 GLN 5 HG3 -0.05 0.04 0.03 -0.04 2.39 2.38 1undA11 GLN 5 HE21 -0.09 0.06 -0.20 -0.04 6.97 6.70 1undA11 GLN 5 HE22 -0.12 0.02 -0.10 -0.04 7.69 7.45 1undA11 ASP 6 H -0.04 0.07 -0.06 -0.55 8.40 7.82 1undA11 ASP 6 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1undA11 ASP 6 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 1undA11 ASP 6 HB3 -0.01 0.08 -0.05 -0.04 2.70 2.68 1undA11 PHE 7 H 0.02 0.39 -0.41 -0.55 8.34 7.79 1undA11 PHE 7 HA -0.19 0.09 0.34 -0.75 4.62 4.10 1undA11 PHE 7 HB2 -0.42 0.17 -0.18 -0.04 3.15 2.68 1undA11 PHE 7 HB3 -0.36 0.06 0.02 -0.04 3.06 2.74 1undA11 PHE 7 HD2 -0.66 0.05 -0.16 -0.04 7.28 6.47 1undA11 PHE 7 HE2 -0.83 0.02 -0.09 -0.04 7.38 6.44 1undA11 PHE 7 HZ -2.99 0.01 -0.07 -0.04 7.32 4.23 1undA11 VAL 8 H 0.10 0.28 -0.29 -0.55 8.24 7.78 1undA11 VAL 8 HA 0.15 0.03 0.32 -0.75 4.13 3.88 1undA11 VAL 8 HB 0.03 0.19 0.18 -0.04 2.12 2.47 1undA11 VAL 8 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1undA11 VAL 8 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 1undA11 SER 9 H 0.05 0.23 -0.61 -0.55 8.46 7.57 1undA11 SER 9 HA 0.03 0.03 0.37 -0.75 4.49 4.17 1undA11 SER 9 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 1undA11 SER 9 HB3 0.02 0.19 0.08 -0.04 3.93 4.18 1undA11 VAL 10 H 0.08 0.32 -0.22 -0.55 8.24 7.88 1undA11 VAL 10 HA 0.01 0.11 0.61 -0.75 4.13 4.10 1undA11 VAL 10 HB 0.15 0.01 0.13 -0.04 2.12 2.36 1undA11 VAL 10 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 1undA11 VAL 10 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 1undA11 PHE 11 H 0.20 0.51 0.09 -0.55 8.34 8.59 1undA11 PHE 11 HA -0.19 0.12 0.50 -0.75 4.62 4.30 1undA11 PHE 11 HB2 -0.32 0.04 -0.05 -0.04 3.15 2.78 1undA11 PHE 11 HB3 -0.23 -0.06 -0.05 -0.04 3.06 2.68 1undA11 PHE 11 HD2 -0.48 0.01 -0.05 -0.04 7.28 6.72 1undA11 PHE 11 HE2 -0.40 0.00 -0.13 -0.04 7.38 6.81 1undA11 PHE 11 HZ -0.28 -0.04 -0.09 -0.04 7.32 6.87 1undA11 GLY 12 H 0.10 0.36 -0.00 -0.55 8.43 8.35 1undA11 GLY 12 HA2 0.03 0.11 0.49 -0.51 4.01 4.13 1undA11 GLY 12 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 1undA11 ILE 13 H 0.16 0.12 -0.19 -0.55 8.25 7.79 1undA11 ILE 13 HA 0.09 0.10 0.71 -0.75 4.18 4.33 1undA11 ILE 13 HB 0.14 -0.10 -0.00 -0.04 1.89 1.88 1undA11 ILE 13 HG12 0.23 0.11 -0.20 -0.04 1.49 1.58 1undA11 ILE 13 HG13 0.33 -0.04 -0.17 -0.04 1.21 1.29 1undA11 ILE 13 HG23 0.07 0.05 -0.19 -0.04 0.93 0.82 1undA11 ILE 13 HD13 0.28 -0.00 -0.14 -0.04 0.88 0.97 1undA11 THR 14 H 0.08 0.14 0.13 -0.55 8.28 8.09 1undA11 THR 14 HA 0.05 0.16 0.45 -0.75 4.39 4.29 1undA11 THR 14 HB 0.02 0.12 0.16 -0.04 4.32 4.57 1undA11 THR 14 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1undA11 ARG 15 H -0.03 0.19 0.21 -0.55 8.46 8.28 1undA11 ARG 15 HA -0.13 0.14 0.50 -0.75 4.34 4.09 1undA11 ARG 15 HB2 -0.13 0.04 0.19 -0.04 1.90 1.96 1undA11 ARG 15 HB3 -0.07 0.03 0.06 -0.04 1.80 1.77 1undA11 ARG 15 HG2 -0.14 0.04 0.03 -0.04 1.67 1.56 1undA11 ARG 15 HG3 -0.35 0.02 0.11 -0.04 1.67 1.40 1undA11 ARG 15 HD2 -0.16 -0.02 0.02 -0.04 3.22 3.01 1undA11 ARG 15 HD3 -0.10 0.03 0.00 -0.04 3.22 3.10 1undA11 GLY 16 H 0.01 0.01 -0.18 -0.55 8.43 7.71 1undA11 GLY 16 HA2 0.01 0.06 0.24 -0.51 4.01 3.82 1undA11 GLY 16 HA3 0.01 0.14 0.37 -0.51 4.01 4.03 1undA11 GLN 17 H 0.06 -0.03 -0.19 -0.55 8.47 7.77 1undA11 GLN 17 HA 0.03 0.09 0.36 -0.75 4.36 4.09 1undA11 GLN 17 HB2 0.10 -0.02 0.09 -0.04 2.15 2.27 1undA11 GLN 17 HB3 0.07 0.08 -0.06 -0.04 2.02 2.08 1undA11 GLN 17 HG2 0.03 0.07 0.03 -0.04 2.40 2.48 1undA11 GLN 17 HG3 0.04 -0.08 0.04 -0.04 2.39 2.35 1undA11 GLN 17 HE21 0.03 0.08 0.05 -0.04 6.97 7.09 1undA11 GLN 17 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1undA11 PHE 18 H 0.23 0.55 -0.27 -0.55 8.34 8.29 1undA11 PHE 18 HA 0.05 0.03 0.29 -0.75 4.62 4.24 1undA11 PHE 18 HB2 0.20 0.06 -0.03 -0.04 3.15 3.34 1undA11 PHE 18 HB3 0.03 -0.00 0.10 -0.04 3.06 3.14 1undA11 PHE 18 HD2 0.12 0.02 -0.14 -0.04 7.28 7.24 1undA11 PHE 18 HE2 0.20 0.03 -0.03 -0.04 7.38 7.54 1undA11 PHE 18 HZ 0.24 0.02 -0.10 -0.04 7.32 7.44 1undA11 ALA 19 H 0.15 0.45 -0.18 -0.55 8.40 8.27 1undA11 ALA 19 HA -0.01 0.02 0.38 -0.75 4.34 3.96 1undA11 ALA 19 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1undA11 ALA 20 H -0.01 0.19 -0.59 -0.55 8.40 7.45 1undA11 ALA 20 HA -0.03 0.03 0.61 -0.75 4.34 4.19 1undA11 ALA 20 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1undA11 LEU 21 H -0.11 0.39 -0.02 -0.55 8.37 8.08 1undA11 LEU 21 HA -0.13 -0.01 0.39 -0.75 4.35 3.85 1undA11 LEU 21 HB2 -0.30 0.15 0.12 -0.04 1.64 1.57 1undA11 LEU 21 HB3 -0.32 -0.09 -0.02 -0.04 1.64 1.17 1undA11 LEU 21 HG -0.06 0.10 -0.01 -0.04 1.64 1.63 1undA11 LEU 21 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1undA11 LEU 21 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.73 1undA11 PRO 22 HA -0.09 0.13 0.44 -0.51 4.44 4.41 1undA11 PRO 22 HB2 -0.66 -0.27 0.10 -0.04 2.28 1.41 1undA11 PRO 22 HB3 0.10 0.05 0.15 -0.04 2.02 2.28 1undA11 PRO 22 HG2 0.04 0.04 0.12 -0.04 2.03 2.18 1undA11 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.26 1undA11 PRO 22 HD2 -0.30 0.04 0.22 -0.04 3.68 3.61 1undA11 PRO 22 HD3 -0.10 0.21 0.23 -0.04 3.65 3.95 1undA11 GLY 23 H -0.04 0.20 0.20 -0.55 8.43 8.24 1undA11 GLY 23 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1undA11 GLY 23 HA3 -0.11 0.16 0.38 -0.51 4.01 3.92 1undA11 TRP 24 H 0.11 0.07 -0.26 -0.55 7.97 7.34 1undA11 TRP 24 HA 0.02 0.11 0.61 -0.75 4.62 4.60 1undA11 TRP 24 HB2 0.01 0.05 0.04 -0.04 3.23 3.29 1undA11 TRP 24 HB3 0.00 0.02 0.08 -0.04 3.23 3.29 1undA11 TRP 24 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.20 1undA11 TRP 24 HE1 -0.01 0.05 0.03 -0.04 10.20 10.23 1undA11 TRP 24 HE3 0.02 -0.05 -0.34 -0.04 7.59 7.17 1undA11 TRP 24 HZ2 -0.00 0.03 0.00 -0.04 7.44 7.43 1undA11 TRP 24 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.06 1undA11 TRP 24 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.17 1undA11 LYS 25 H -1.48 0.12 -0.16 -0.55 8.42 6.34 1undA11 LYS 25 HA -1.35 0.04 0.38 -0.75 4.32 2.64 1undA11 LYS 25 HB2 -1.90 -0.02 0.09 -0.04 1.87 0.00 1undA11 LYS 25 HB3 -0.93 0.11 0.11 -0.04 1.79 1.03 1undA11 LYS 25 HG2 -0.39 0.01 -0.01 -0.04 1.46 1.03 1undA11 LYS 25 HG3 -0.40 0.06 -0.23 -0.04 1.46 0.84 1undA11 LYS 25 HD2 -0.19 0.04 -0.01 -0.04 1.69 1.48 1undA11 LYS 25 HD3 -0.42 -0.07 0.10 -0.04 1.68 1.25 1undA11 LYS 25 HE2 -0.58 -0.03 0.02 -0.04 2.99 2.35 1undA11 LYS 25 HE3 -0.15 0.02 0.00 -0.04 2.99 2.83 1undA11 GLN 26 H -0.43 0.43 -0.45 -0.55 8.47 7.48 1undA11 GLN 26 HA -0.43 0.03 0.34 -0.75 4.36 3.55 1undA11 GLN 26 HB2 -0.23 0.07 0.12 -0.04 2.15 2.07 1undA11 GLN 26 HB3 -0.26 -0.06 -0.07 -0.04 2.02 1.58 1undA11 GLN 26 HG2 -1.83 -0.05 -0.05 -0.04 2.40 0.43 1undA11 GLN 26 HG3 -0.58 0.17 -0.25 -0.04 2.39 1.68 1undA11 GLN 26 HE21 -0.30 0.56 -0.11 -0.04 6.97 7.08 1undA11 GLN 26 HE22 -0.15 -0.11 -0.03 -0.04 7.69 7.36 1undA11 LEU 27 H 0.00 0.53 -0.06 -0.55 8.37 8.30 1undA11 LEU 27 HA 0.20 0.01 0.38 -0.75 4.35 4.19 1undA11 LEU 27 HB2 0.13 -0.04 0.10 -0.04 1.64 1.79 1undA11 LEU 27 HB3 0.11 0.12 0.19 -0.04 1.64 2.02 1undA11 LEU 27 HG 0.18 0.14 0.18 -0.04 1.64 2.11 1undA11 LEU 27 HD13 0.15 -0.02 -0.18 -0.04 0.93 0.84 1undA11 LEU 27 HD23 0.14 -0.00 -0.00 -0.04 0.89 0.98 1undA11 GLN 28 H 0.09 0.64 -0.18 -0.55 8.47 8.47 1undA11 GLN 28 HA 0.17 -0.02 0.41 -0.75 4.36 4.16 1undA11 GLN 28 HB2 0.37 0.02 0.08 -0.04 2.15 2.58 1undA11 GLN 28 HB3 -0.03 0.09 0.16 -0.04 2.02 2.20 1undA11 GLN 28 HG2 0.13 -0.04 -0.03 -0.04 2.40 2.42 1undA11 GLN 28 HG3 0.36 -0.03 -0.01 -0.04 2.39 2.67 1undA11 GLN 28 HE21 -0.00 0.10 -0.35 -0.04 6.97 6.68 1undA11 GLN 28 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 1undA11 MET 29 H 0.03 0.65 -0.09 -0.55 8.47 8.51 1undA11 MET 29 HA -0.07 -0.01 0.43 -0.75 4.52 4.12 1undA11 MET 29 HB2 0.34 0.13 0.17 -0.04 2.15 2.75 1undA11 MET 29 HB3 -0.09 -0.04 0.02 -0.04 2.03 1.88 1undA11 MET 29 HG2 -0.06 -0.04 0.04 -0.04 2.63 2.53 1undA11 MET 29 HG3 -0.06 0.16 0.11 -0.04 2.56 2.73 1undA11 MET 29 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1undA11 LYS 30 H 0.29 0.53 -0.18 -0.55 8.42 8.50 1undA11 LYS 30 HA 0.46 0.01 0.40 -0.75 4.32 4.43 1undA11 LYS 30 HB2 0.29 0.11 0.17 -0.04 1.87 2.40 1undA11 LYS 30 HB3 0.39 -0.06 0.00 -0.04 1.79 2.08 1undA11 LYS 30 HG2 0.55 -0.07 -0.00 -0.04 1.46 1.90 1undA11 LYS 30 HG3 0.64 0.16 0.02 -0.04 1.46 2.24 1undA11 LYS 30 HD2 0.46 -0.03 -0.07 -0.04 1.69 2.01 1undA11 LYS 30 HD3 0.37 -0.00 -0.09 -0.04 1.68 1.91 1undA11 LYS 30 HE2 0.29 0.02 -0.02 -0.04 2.99 3.24 1undA11 LYS 30 HE3 0.37 -0.07 -0.02 -0.04 2.99 3.23 1undA11 LYS 31 H 0.14 0.62 -0.05 -0.55 8.42 8.58 1undA11 LYS 31 HA 0.03 0.01 0.46 -0.75 4.32 4.07 1undA11 LYS 31 HB2 0.18 0.16 0.18 -0.04 1.87 2.35 1undA11 LYS 31 HB3 0.28 -0.14 0.04 -0.04 1.79 1.93 1undA11 LYS 31 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 1undA11 LYS 31 HG3 0.12 0.20 0.09 -0.04 1.46 1.83 1undA11 LYS 31 HD2 0.20 0.01 -0.04 -0.04 1.69 1.82 1undA11 LYS 31 HD3 0.18 -0.03 -0.00 -0.04 1.68 1.78 1undA11 LYS 31 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 1undA11 LYS 31 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1undA11 GLU 32 H 0.03 0.65 -0.10 -0.55 8.60 8.64 1undA11 GLU 32 HA -0.01 -0.08 0.37 -0.75 4.29 3.81 1undA11 GLU 32 HB2 -0.07 0.05 0.18 -0.04 2.09 2.21 1undA11 GLU 32 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 1undA11 GLU 32 HG2 -0.06 0.15 0.01 -0.04 2.34 2.39 1undA11 GLU 32 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1undA11 LYS 33 H -0.18 0.63 0.04 -0.55 8.42 8.36 1undA11 LYS 33 HA -0.14 0.05 0.44 -0.75 4.32 3.92 1undA11 LYS 33 HB2 -0.58 0.11 0.08 -0.04 1.87 1.44 1undA11 LYS 33 HB3 -0.25 -0.07 -0.05 -0.04 1.79 1.39 1undA11 LYS 33 HG2 -1.49 -0.13 -0.12 -0.04 1.46 -0.32 1undA11 LYS 33 HG3 -0.40 0.12 -0.00 -0.04 1.46 1.14 1undA11 LYS 33 HD2 -0.27 -0.05 -0.05 -0.04 1.69 1.27 1undA11 LYS 33 HD3 -0.52 0.07 0.11 -0.04 1.68 1.29 1undA11 LYS 33 HE2 -0.22 -0.09 0.03 -0.04 2.99 2.67 1undA11 LYS 33 HE3 -0.49 -0.07 0.09 -0.04 2.99 2.47 1undA11 GLY 34 H 0.01 0.20 -0.63 -0.55 8.43 7.47 1undA11 GLY 34 HA2 -0.13 -0.05 0.34 -0.51 4.01 3.66 1undA11 GLY 34 HA3 -0.02 -0.03 0.51 -0.51 4.01 3.96 1undA11 LEU 35 H 0.03 0.36 0.21 -0.55 8.37 8.42 1undA11 LEU 35 HA 0.02 0.14 0.41 -0.75 4.35 4.17 1undA11 LEU 35 HB2 0.03 -0.05 0.20 -0.04 1.64 1.78 1undA11 LEU 35 HB3 0.01 0.16 -0.05 -0.04 1.64 1.72 1undA11 LEU 35 HG 0.04 -0.01 -0.15 -0.04 1.64 1.47 1undA11 LEU 35 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1undA11 LEU 35 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.61 1undA11 PHE 36 H 0.09 0.44 0.13 -0.55 8.34 8.45 1undA11 PHE 36 HA -0.01 0.14 0.44 -0.75 4.62 4.43 1undA11 PHE 36 HB2 -0.02 0.11 -0.27 -0.04 3.15 2.93 1undA11 PHE 36 HB3 -0.02 -0.03 -0.07 -0.04 3.06 2.91 1undA11 PHE 36 HD2 0.00 0.03 0.02 -0.04 7.28 7.29 1undA11 PHE 36 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1undA11 PHE 36 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26