============================================================================= 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 3.036 -8.876 -2.404 -99.200 -91.000 PHE 7 1.000 -3.521 -1.330 0.985 -99.200 -91.000 PHE 11 1.000 -0.611 -1.691 3.303 -99.200 -91.000 PHE 18 1.000 -2.659 1.160 -2.719 -99.200 -91.000 TRP 24 1.040 5.825 8.613 -4.927 -99.200 -91.000 TRP6 24 1.020 6.840 7.959 -2.858 -99.200 -91.000 PHE 36 1.000 13.473 -2.648 -3.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA16 TYR 1 H 0.22 0.00 0.03 -0.55 8.29 7.99 1undA16 TYR 1 HA 0.01 -0.08 0.09 -0.75 4.56 3.81 1undA16 TYR 1 HB2 0.02 -0.13 0.09 -0.04 3.06 3.01 1undA16 TYR 1 HB3 0.02 0.02 0.03 -0.04 2.98 3.01 1undA16 TYR 1 HD2 0.04 -0.02 -0.09 -0.04 7.15 7.04 1undA16 TYR 1 HE2 0.07 0.00 -0.11 -0.04 6.85 6.77 1undA16 LEU 2 H -0.07 0.10 0.04 -0.55 8.37 7.88 1undA16 LEU 2 HA -0.11 -0.03 0.32 -0.75 4.35 3.77 1undA16 LEU 2 HB2 -0.23 0.12 -0.21 -0.04 1.64 1.28 1undA16 LEU 2 HB3 -0.12 -0.03 0.08 -0.04 1.64 1.53 1undA16 LEU 2 HG -0.11 -0.03 -0.04 -0.04 1.64 1.42 1undA16 LEU 2 HD13 -0.94 0.01 -0.06 -0.04 0.93 -0.11 1undA16 LEU 2 HD23 0.02 0.03 -0.04 -0.04 0.89 0.87 1undA16 SER 3 H -0.04 0.06 0.04 -0.55 8.46 7.97 1undA16 SER 3 HA -0.07 0.15 0.51 -0.75 4.49 4.33 1undA16 SER 3 HB2 -0.03 -0.08 0.15 -0.04 3.95 3.95 1undA16 SER 3 HB3 -0.04 -0.01 0.10 -0.04 3.93 3.95 1undA16 GLU 4 H -0.14 0.22 0.19 -0.55 8.60 8.33 1undA16 GLU 4 HA -0.48 0.18 0.23 -0.75 4.29 3.47 1undA16 GLU 4 HB2 -0.15 -0.02 0.12 -0.04 2.09 2.00 1undA16 GLU 4 HB3 -0.30 -0.01 0.13 -0.04 1.99 1.76 1undA16 GLU 4 HG2 -0.51 0.12 0.08 -0.04 2.34 1.98 1undA16 GLU 4 HG3 -0.20 -0.01 0.14 -0.04 2.34 2.24 1undA16 GLN 5 H -0.06 0.04 -0.38 -0.55 8.47 7.52 1undA16 GLN 5 HA 0.00 0.14 0.64 -0.75 4.36 4.39 1undA16 GLN 5 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 1undA16 GLN 5 HB3 -0.01 0.09 -0.03 -0.04 2.02 2.03 1undA16 GLN 5 HG2 -0.02 0.06 0.00 -0.04 2.40 2.41 1undA16 GLN 5 HG3 -0.01 0.04 0.01 -0.04 2.39 2.40 1undA16 GLN 5 HE21 -0.02 0.06 -0.16 -0.04 6.97 6.80 1undA16 GLN 5 HE22 -0.06 0.02 -0.11 -0.04 7.69 7.50 1undA16 ASP 6 H -0.02 0.07 -0.09 -0.55 8.40 7.82 1undA16 ASP 6 HA 0.00 0.10 0.44 -0.75 4.63 4.41 1undA16 ASP 6 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.76 1undA16 ASP 6 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 1undA16 PHE 7 H 0.04 0.50 -0.35 -0.55 8.34 7.98 1undA16 PHE 7 HA -0.16 0.07 0.40 -0.75 4.62 4.17 1undA16 PHE 7 HB2 -0.48 0.05 -0.13 -0.04 3.15 2.56 1undA16 PHE 7 HB3 -0.38 -0.03 -0.01 -0.04 3.06 2.59 1undA16 PHE 7 HD2 -0.83 0.06 -0.04 -0.04 7.28 6.43 1undA16 PHE 7 HE2 -0.73 0.06 -0.14 -0.04 7.38 6.53 1undA16 PHE 7 HZ -0.36 -0.02 -0.09 -0.04 7.32 6.81 1undA16 VAL 8 H 0.14 0.38 -0.21 -0.55 8.24 7.99 1undA16 VAL 8 HA -0.05 0.00 0.34 -0.75 4.13 3.67 1undA16 VAL 8 HB 0.04 0.08 0.23 -0.04 2.12 2.43 1undA16 VAL 8 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1undA16 VAL 8 HG23 0.12 -0.02 -0.01 -0.04 0.95 1.00 1undA16 SER 9 H 0.01 0.33 -0.48 -0.55 8.46 7.77 1undA16 SER 9 HA -0.00 0.02 0.40 -0.75 4.49 4.15 1undA16 SER 9 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1undA16 SER 9 HB3 0.00 0.14 0.14 -0.04 3.93 4.17 1undA16 VAL 10 H 0.03 0.41 -0.10 -0.55 8.24 8.03 1undA16 VAL 10 HA -0.03 0.06 0.51 -0.75 4.13 3.92 1undA16 VAL 10 HB 0.16 0.03 0.17 -0.04 2.12 2.44 1undA16 VAL 10 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 1undA16 VAL 10 HG23 0.00 -0.02 0.00 -0.04 0.95 0.90 1undA16 PHE 11 H 0.08 0.52 0.01 -0.55 8.34 8.40 1undA16 PHE 11 HA -0.25 0.10 0.50 -0.75 4.62 4.22 1undA16 PHE 11 HB2 -0.74 0.07 -0.02 -0.04 3.15 2.43 1undA16 PHE 11 HB3 -0.51 -0.13 -0.06 -0.04 3.06 2.32 1undA16 PHE 11 HD2 -0.47 0.01 -0.03 -0.04 7.28 6.74 1undA16 PHE 11 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 1undA16 PHE 11 HZ -0.02 0.06 -0.22 -0.04 7.32 7.10 1undA16 GLY 12 H -0.01 0.40 0.08 -0.55 8.43 8.35 1undA16 GLY 12 HA2 -0.02 0.11 0.60 -0.51 4.01 4.19 1undA16 GLY 12 HA3 -0.01 0.08 0.32 -0.51 4.01 3.90 1undA16 ILE 13 H -0.00 0.09 -0.17 -0.55 8.25 7.61 1undA16 ILE 13 HA 0.05 0.14 0.87 -0.75 4.18 4.49 1undA16 ILE 13 HB 0.11 -0.08 0.03 -0.04 1.89 1.92 1undA16 ILE 13 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.40 1undA16 ILE 13 HG13 0.29 0.03 -0.31 -0.04 1.21 1.18 1undA16 ILE 13 HG23 0.05 0.07 -0.23 -0.04 0.93 0.78 1undA16 ILE 13 HD13 0.29 0.01 -0.12 -0.04 0.88 1.02 1undA16 THR 14 H 0.08 0.15 0.13 -0.55 8.28 8.09 1undA16 THR 14 HA 0.09 0.16 0.39 -0.75 4.39 4.27 1undA16 THR 14 HB 0.04 0.12 0.14 -0.04 4.32 4.58 1undA16 THR 14 HG23 0.05 0.05 0.11 -0.04 1.22 1.39 1undA16 ARG 15 H 0.05 0.19 0.19 -0.55 8.46 8.34 1undA16 ARG 15 HA -0.04 0.14 0.50 -0.75 4.34 4.19 1undA16 ARG 15 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 1undA16 ARG 15 HB3 -0.00 0.03 0.04 -0.04 1.80 1.83 1undA16 ARG 15 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 1undA16 ARG 15 HG3 -0.14 0.01 0.09 -0.04 1.67 1.59 1undA16 ARG 15 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.12 1undA16 ARG 15 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.18 1undA16 GLY 16 H 0.04 0.01 -0.18 -0.55 8.43 7.76 1undA16 GLY 16 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1undA16 GLY 16 HA3 0.02 0.14 0.39 -0.51 4.01 4.06 1undA16 GLN 17 H 0.08 -0.01 -0.23 -0.55 8.47 7.76 1undA16 GLN 17 HA 0.04 0.10 0.34 -0.75 4.36 4.09 1undA16 GLN 17 HB2 0.06 -0.05 0.09 -0.04 2.15 2.21 1undA16 GLN 17 HB3 0.12 0.05 0.04 -0.04 2.02 2.19 1undA16 GLN 17 HG2 0.07 0.04 -0.11 -0.04 2.40 2.35 1undA16 GLN 17 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1undA16 GLN 17 HE21 0.09 0.01 -0.06 -0.04 6.97 6.97 1undA16 GLN 17 HE22 0.05 0.06 -0.01 -0.04 7.69 7.74 1undA16 PHE 18 H 0.25 0.56 -0.18 -0.55 8.34 8.42 1undA16 PHE 18 HA 0.04 0.03 0.39 -0.75 4.62 4.32 1undA16 PHE 18 HB2 0.15 0.04 0.02 -0.04 3.15 3.31 1undA16 PHE 18 HB3 -0.14 0.02 0.12 -0.04 3.06 3.02 1undA16 PHE 18 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.13 1undA16 PHE 18 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.29 1undA16 PHE 18 HZ -0.12 0.02 -0.08 -0.04 7.32 7.10 1undA16 ALA 19 H 0.08 0.46 -0.23 -0.55 8.40 8.16 1undA16 ALA 19 HA -0.20 0.02 0.38 -0.75 4.34 3.78 1undA16 ALA 19 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1undA16 ALA 20 H -0.03 0.20 -0.51 -0.55 8.40 7.52 1undA16 ALA 20 HA -0.05 0.02 0.60 -0.75 4.34 4.16 1undA16 ALA 20 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1undA16 LEU 21 H -0.10 0.40 -0.05 -0.55 8.37 8.08 1undA16 LEU 21 HA -0.11 -0.02 0.43 -0.75 4.35 3.90 1undA16 LEU 21 HB2 -0.21 0.17 0.15 -0.04 1.64 1.71 1undA16 LEU 21 HB3 -0.24 -0.09 -0.01 -0.04 1.64 1.25 1undA16 LEU 21 HG -0.00 0.11 -0.02 -0.04 1.64 1.69 1undA16 LEU 21 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 1undA16 LEU 21 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 1undA16 PRO 22 HA -0.10 0.14 0.42 -0.51 4.44 4.39 1undA16 PRO 22 HB2 -0.74 -0.25 0.10 -0.04 2.28 1.35 1undA16 PRO 22 HB3 0.10 0.05 0.15 -0.04 2.02 2.27 1undA16 PRO 22 HG2 0.10 0.03 0.12 -0.04 2.03 2.23 1undA16 PRO 22 HG3 0.03 0.12 0.14 -0.04 2.03 2.28 1undA16 PRO 22 HD2 -0.29 0.03 0.23 -0.04 3.68 3.60 1undA16 PRO 22 HD3 -0.09 0.22 0.25 -0.04 3.65 3.99 1undA16 GLY 23 H -0.08 0.20 0.20 -0.55 8.43 8.20 1undA16 GLY 23 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 1undA16 GLY 23 HA3 -0.18 0.16 0.37 -0.51 4.01 3.84 1undA16 TRP 24 H 0.07 0.07 -0.28 -0.55 7.97 7.28 1undA16 TRP 24 HA 0.02 0.11 0.58 -0.75 4.62 4.58 1undA16 TRP 24 HB2 0.02 0.06 0.03 -0.04 3.23 3.30 1undA16 TRP 24 HB3 0.01 0.01 0.07 -0.04 3.23 3.28 1undA16 TRP 24 HD1 -0.00 -0.01 0.04 -0.04 7.22 7.20 1undA16 TRP 24 HE1 0.00 0.05 0.03 -0.04 10.20 10.24 1undA16 TRP 24 HE3 0.03 -0.03 -0.34 -0.04 7.59 7.21 1undA16 TRP 24 HZ2 0.01 0.03 0.01 -0.04 7.44 7.44 1undA16 TRP 24 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.07 1undA16 TRP 24 HH2 0.01 0.03 -0.02 -0.04 7.19 7.18 1undA16 LYS 25 H -1.61 0.13 -0.16 -0.55 8.42 6.22 1undA16 LYS 25 HA -1.22 0.04 0.41 -0.75 4.32 2.79 1undA16 LYS 25 HB2 -1.82 -0.02 0.10 -0.04 1.87 0.08 1undA16 LYS 25 HB3 -0.91 0.14 0.11 -0.04 1.79 1.09 1undA16 LYS 25 HG2 -0.32 0.00 -0.01 -0.04 1.46 1.09 1undA16 LYS 25 HG3 -0.29 0.06 -0.26 -0.04 1.46 0.93 1undA16 LYS 25 HD2 -0.10 0.02 -0.02 -0.04 1.69 1.54 1undA16 LYS 25 HD3 -0.31 -0.06 0.08 -0.04 1.68 1.35 1undA16 LYS 25 HE2 -0.41 -0.03 0.02 -0.04 2.99 2.54 1undA16 LYS 25 HE3 -0.10 0.02 0.00 -0.04 2.99 2.87 1undA16 GLN 26 H -0.40 0.45 -0.41 -0.55 8.47 7.56 1undA16 GLN 26 HA -0.04 0.02 0.28 -0.75 4.36 3.86 1undA16 GLN 26 HB2 -0.29 0.07 0.12 -0.04 2.15 2.01 1undA16 GLN 26 HB3 -0.46 -0.05 -0.07 -0.04 2.02 1.40 1undA16 GLN 26 HG2 -1.57 -0.05 -0.04 -0.04 2.40 0.69 1undA16 GLN 26 HG3 -0.55 0.17 -0.27 -0.04 2.39 1.70 1undA16 GLN 26 HE21 -0.40 0.62 -0.08 -0.04 6.97 7.07 1undA16 GLN 26 HE22 -0.31 -0.13 -0.02 -0.04 7.69 7.19 1undA16 LEU 27 H -0.02 0.53 -0.08 -0.55 8.37 8.26 1undA16 LEU 27 HA 0.16 0.02 0.39 -0.75 4.35 4.16 1undA16 LEU 27 HB2 0.12 -0.04 0.10 -0.04 1.64 1.77 1undA16 LEU 27 HB3 0.07 0.12 0.19 -0.04 1.64 1.98 1undA16 LEU 27 HG 0.18 0.16 0.16 -0.04 1.64 2.09 1undA16 LEU 27 HD13 0.18 -0.01 -0.19 -0.04 0.93 0.86 1undA16 LEU 27 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 1undA16 GLN 28 H 0.11 0.56 -0.23 -0.55 8.47 8.35 1undA16 GLN 28 HA 0.21 0.03 0.41 -0.75 4.36 4.25 1undA16 GLN 28 HB2 0.33 0.09 0.10 -0.04 2.15 2.63 1undA16 GLN 28 HB3 0.12 0.03 0.10 -0.04 2.02 2.22 1undA16 GLN 28 HG2 0.14 -0.01 -0.03 -0.04 2.40 2.45 1undA16 GLN 28 HG3 0.20 -0.02 0.02 -0.04 2.39 2.56 1undA16 GLN 28 HE21 0.14 0.02 -0.09 -0.04 6.97 7.00 1undA16 GLN 28 HE22 0.24 -0.02 -0.04 -0.04 7.69 7.84 1undA16 MET 29 H 0.12 0.65 -0.04 -0.55 8.47 8.66 1undA16 MET 29 HA 0.13 -0.02 0.39 -0.75 4.52 4.27 1undA16 MET 29 HB2 0.43 0.13 0.13 -0.04 2.15 2.81 1undA16 MET 29 HB3 0.48 -0.05 -0.01 -0.04 2.03 2.40 1undA16 MET 29 HG2 0.08 -0.05 0.03 -0.04 2.63 2.65 1undA16 MET 29 HG3 0.06 0.18 0.10 -0.04 2.56 2.86 1undA16 MET 29 HE3 0.07 -0.01 -0.04 -0.04 2.10 2.08 1undA16 LYS 30 H 0.30 0.49 -0.21 -0.55 8.42 8.45 1undA16 LYS 30 HA 0.28 -0.01 0.39 -0.75 4.32 4.22 1undA16 LYS 30 HB2 0.25 0.16 0.17 -0.04 1.87 2.42 1undA16 LYS 30 HB3 0.34 -0.05 -0.02 -0.04 1.79 2.01 1undA16 LYS 30 HG2 0.29 0.05 0.04 -0.04 1.46 1.80 1undA16 LYS 30 HG3 0.24 -0.04 -0.01 -0.04 1.46 1.60 1undA16 LYS 30 HD2 0.17 0.01 -0.03 -0.04 1.69 1.80 1undA16 LYS 30 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.61 1undA16 LYS 30 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 1undA16 LYS 30 HE3 -0.14 0.26 0.11 -0.04 2.99 3.17 1undA16 LYS 31 H 0.25 0.51 -0.10 -0.55 8.42 8.53 1undA16 LYS 31 HA 0.30 -0.05 0.40 -0.75 4.32 4.21 1undA16 LYS 31 HB2 0.30 0.18 0.17 -0.04 1.87 2.47 1undA16 LYS 31 HB3 0.37 -0.08 0.06 -0.04 1.79 2.10 1undA16 LYS 31 HG2 0.17 -0.09 0.03 -0.04 1.46 1.52 1undA16 LYS 31 HG3 0.21 0.18 0.12 -0.04 1.46 1.93 1undA16 LYS 31 HD2 0.29 0.01 -0.02 -0.04 1.69 1.93 1undA16 LYS 31 HD3 0.17 -0.04 0.00 -0.04 1.68 1.77 1undA16 LYS 31 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1undA16 LYS 31 HE3 0.12 0.01 -0.01 -0.04 2.99 3.07 1undA16 GLU 32 H 0.18 0.61 -0.11 -0.55 8.60 8.73 1undA16 GLU 32 HA 0.09 -0.21 0.38 -0.75 4.29 3.79 1undA16 GLU 32 HB2 0.07 0.08 0.15 -0.04 2.09 2.35 1undA16 GLU 32 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 1undA16 GLU 32 HG2 -0.00 -0.15 -0.01 -0.04 2.34 2.14 1undA16 GLU 32 HG3 0.06 0.21 0.00 -0.04 2.34 2.57 1undA16 LYS 33 H 0.10 0.61 -0.07 -0.55 8.42 8.51 1undA16 LYS 33 HA -0.03 0.03 0.47 -0.75 4.32 4.04 1undA16 LYS 33 HB2 0.11 0.14 0.12 -0.04 1.87 2.21 1undA16 LYS 33 HB3 0.00 -0.07 -0.01 -0.04 1.79 1.68 1undA16 LYS 33 HG2 -0.27 -0.07 -0.02 -0.04 1.46 1.06 1undA16 LYS 33 HG3 -0.21 0.00 0.04 -0.04 1.46 1.26 1undA16 LYS 33 HD2 -0.18 -0.07 -0.05 -0.04 1.69 1.35 1undA16 LYS 33 HD3 -0.35 0.04 -0.01 -0.04 1.68 1.33 1undA16 LYS 33 HE2 -0.42 0.02 -0.03 -0.04 2.99 2.52 1undA16 LYS 33 HE3 -0.53 -0.05 -0.03 -0.04 2.99 2.34 1undA16 GLY 34 H 0.19 0.16 -0.66 -0.55 8.43 7.58 1undA16 GLY 34 HA2 0.29 -0.05 0.35 -0.51 4.01 4.09 1undA16 GLY 34 HA3 0.22 -0.02 0.55 -0.51 4.01 4.25 1undA16 LEU 35 H 0.19 0.34 0.20 -0.55 8.37 8.55 1undA16 LEU 35 HA 0.09 0.13 0.42 -0.75 4.35 4.24 1undA16 LEU 35 HB2 0.09 -0.05 0.19 -0.04 1.64 1.82 1undA16 LEU 35 HB3 0.08 0.16 -0.07 -0.04 1.64 1.77 1undA16 LEU 35 HG 0.12 0.01 -0.15 -0.04 1.64 1.58 1undA16 LEU 35 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.93 1undA16 LEU 35 HD23 0.08 -0.03 -0.16 -0.04 0.89 0.74 1undA16 PHE 36 H 0.20 0.49 0.04 -0.55 8.34 8.53 1undA16 PHE 36 HA 0.05 0.16 0.42 -0.75 4.62 4.49 1undA16 PHE 36 HB2 0.04 0.11 -0.24 -0.04 3.15 3.02 1undA16 PHE 36 HB3 0.06 -0.03 -0.07 -0.04 3.06 2.98 1undA16 PHE 36 HD2 0.05 0.03 0.02 -0.04 7.28 7.34 1undA16 PHE 36 HE2 0.04 -0.01 -0.00 -0.04 7.38 7.37 1undA16 PHE 36 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29