============================================================================= 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 1.793 -7.921 -1.223 -99.200 -91.000 PHE 7 1.000 -3.719 -2.547 -0.151 -99.200 -91.000 PHE 11 1.000 -0.620 -2.561 1.646 -99.200 -91.000 PHE 18 1.000 -2.167 1.522 -2.196 -99.200 -91.000 TRP 24 1.040 5.798 9.124 -3.888 -99.200 -91.000 TRP6 24 1.020 6.628 8.345 -1.778 -99.200 -91.000 PHE 36 1.000 12.024 -4.457 -2.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA19 TYR 1 H -0.19 0.00 0.06 -0.55 8.29 7.61 1undA19 TYR 1 HA 0.04 -0.06 0.09 -0.75 4.56 3.87 1undA19 TYR 1 HB2 0.06 -0.00 0.11 -0.04 3.06 3.18 1undA19 TYR 1 HB3 0.06 -0.02 0.04 -0.04 2.98 3.01 1undA19 TYR 1 HD2 0.10 -0.04 -0.02 -0.04 7.15 7.15 1undA19 TYR 1 HE2 0.16 0.03 -0.06 -0.04 6.85 6.94 1undA19 LEU 2 H -0.14 0.24 -0.01 -0.55 8.37 7.91 1undA19 LEU 2 HA -0.07 0.03 0.46 -0.75 4.35 4.03 1undA19 LEU 2 HB2 -0.09 -0.05 -0.00 -0.04 1.64 1.46 1undA19 LEU 2 HB3 -0.18 0.27 -0.07 -0.04 1.64 1.62 1undA19 LEU 2 HG -0.14 -0.09 -0.19 -0.04 1.64 1.18 1undA19 LEU 2 HD13 -0.04 0.05 -0.19 -0.04 0.93 0.70 1undA19 LEU 2 HD23 -0.93 0.00 -0.19 -0.04 0.89 -0.27 1undA19 SER 3 H -0.06 0.18 0.13 -0.55 8.46 8.16 1undA19 SER 3 HA -0.11 0.10 0.47 -0.75 4.49 4.19 1undA19 SER 3 HB2 -0.07 -0.00 0.14 -0.04 3.95 3.97 1undA19 SER 3 HB3 -0.05 0.13 0.17 -0.04 3.93 4.13 1undA19 GLU 4 H -0.18 0.21 0.22 -0.55 8.60 8.30 1undA19 GLU 4 HA -0.52 0.15 0.30 -0.75 4.29 3.47 1undA19 GLU 4 HB2 -0.21 -0.01 0.13 -0.04 2.09 1.96 1undA19 GLU 4 HB3 -0.37 0.01 0.12 -0.04 1.99 1.71 1undA19 GLU 4 HG2 -0.30 -0.02 0.15 -0.04 2.34 2.13 1undA19 GLU 4 HG3 -0.27 0.05 0.08 -0.04 2.34 2.16 1undA19 GLN 5 H -0.10 0.02 -0.44 -0.55 8.47 7.40 1undA19 GLN 5 HA -0.05 0.14 0.77 -0.75 4.36 4.47 1undA19 GLN 5 HB2 -0.05 -0.04 0.07 -0.04 2.15 2.10 1undA19 GLN 5 HB3 -0.03 0.09 -0.00 -0.04 2.02 2.03 1undA19 GLN 5 HG2 -0.04 0.07 0.01 -0.04 2.40 2.39 1undA19 GLN 5 HG3 -0.04 0.04 0.03 -0.04 2.39 2.37 1undA19 GLN 5 HE21 -0.09 0.07 -0.23 -0.04 6.97 6.68 1undA19 GLN 5 HE22 -0.12 0.02 -0.12 -0.04 7.69 7.44 1undA19 ASP 6 H -0.04 0.10 -0.04 -0.55 8.40 7.86 1undA19 ASP 6 HA -0.00 0.09 0.44 -0.75 4.63 4.40 1undA19 ASP 6 HB2 -0.03 -0.11 0.15 -0.04 2.71 2.68 1undA19 ASP 6 HB3 -0.03 0.05 -0.06 -0.04 2.70 2.62 1undA19 PHE 7 H -0.00 0.49 -0.34 -0.55 8.34 7.93 1undA19 PHE 7 HA -0.31 0.09 0.33 -0.75 4.62 3.97 1undA19 PHE 7 HB2 -0.47 0.14 -0.15 -0.04 3.15 2.63 1undA19 PHE 7 HB3 -0.40 0.04 -0.01 -0.04 3.06 2.66 1undA19 PHE 7 HD2 -0.69 0.02 -0.15 -0.04 7.28 6.42 1undA19 PHE 7 HE2 -0.74 0.02 -0.09 -0.04 7.38 6.52 1undA19 PHE 7 HZ -2.83 0.02 -0.07 -0.04 7.32 4.40 1undA19 VAL 8 H 0.08 0.27 -0.32 -0.55 8.24 7.72 1undA19 VAL 8 HA 0.11 0.11 0.26 -0.75 4.13 3.86 1undA19 VAL 8 HB 0.02 0.14 0.18 -0.04 2.12 2.42 1undA19 VAL 8 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1undA19 VAL 8 HG23 0.07 0.08 0.12 -0.04 0.95 1.18 1undA19 SER 9 H 0.03 0.26 -0.54 -0.55 8.46 7.67 1undA19 SER 9 HA 0.03 0.02 0.43 -0.75 4.49 4.22 1undA19 SER 9 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 1undA19 SER 9 HB3 0.02 0.14 0.15 -0.04 3.93 4.20 1undA19 VAL 10 H 0.07 0.49 -0.03 -0.55 8.24 8.21 1undA19 VAL 10 HA 0.04 0.05 0.42 -0.75 4.13 3.89 1undA19 VAL 10 HB 0.17 0.02 0.12 -0.04 2.12 2.39 1undA19 VAL 10 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 1undA19 VAL 10 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94 1undA19 PHE 11 H 0.21 0.50 -0.08 -0.55 8.34 8.42 1undA19 PHE 11 HA -0.16 0.09 0.47 -0.75 4.62 4.26 1undA19 PHE 11 HB2 -0.32 0.04 -0.04 -0.04 3.15 2.78 1undA19 PHE 11 HB3 -0.24 -0.06 -0.07 -0.04 3.06 2.66 1undA19 PHE 11 HD2 -0.44 -0.00 -0.08 -0.04 7.28 6.71 1undA19 PHE 11 HE2 -0.39 -0.00 -0.12 -0.04 7.38 6.82 1undA19 PHE 11 HZ -0.23 -0.03 -0.09 -0.04 7.32 6.93 1undA19 GLY 12 H 0.10 0.38 -0.12 -0.55 8.43 8.25 1undA19 GLY 12 HA2 0.03 0.09 0.48 -0.51 4.01 4.10 1undA19 GLY 12 HA3 0.05 0.07 0.29 -0.51 4.01 3.90 1undA19 ILE 13 H 0.13 0.21 -0.08 -0.55 8.25 7.96 1undA19 ILE 13 HA 0.08 0.06 0.62 -0.75 4.18 4.18 1undA19 ILE 13 HB 0.13 -0.11 -0.04 -0.04 1.89 1.83 1undA19 ILE 13 HG12 0.18 0.14 -0.28 -0.04 1.49 1.48 1undA19 ILE 13 HG13 0.30 -0.05 -0.18 -0.04 1.21 1.24 1undA19 ILE 13 HG23 0.06 0.04 -0.16 -0.04 0.93 0.83 1undA19 ILE 13 HD13 0.22 -0.00 -0.15 -0.04 0.88 0.91 1undA19 THR 14 H 0.08 0.14 0.12 -0.55 8.28 8.07 1undA19 THR 14 HA 0.07 0.15 0.40 -0.75 4.39 4.25 1undA19 THR 14 HB 0.03 0.12 0.16 -0.04 4.32 4.58 1undA19 THR 14 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1undA19 ARG 15 H 0.00 0.18 0.21 -0.55 8.46 8.31 1undA19 ARG 15 HA -0.08 0.15 0.51 -0.75 4.34 4.17 1undA19 ARG 15 HB2 -0.12 0.05 0.20 -0.04 1.90 1.98 1undA19 ARG 15 HB3 -0.07 0.02 0.06 -0.04 1.80 1.77 1undA19 ARG 15 HG2 -0.19 0.03 0.06 -0.04 1.67 1.52 1undA19 ARG 15 HG3 -0.44 0.03 0.11 -0.04 1.67 1.33 1undA19 ARG 15 HD2 -0.17 -0.02 0.02 -0.04 3.22 3.00 1undA19 ARG 15 HD3 -0.12 0.02 -0.01 -0.04 3.22 3.07 1undA19 GLY 16 H 0.02 0.01 -0.17 -0.55 8.43 7.75 1undA19 GLY 16 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1undA19 GLY 16 HA3 0.02 0.15 0.38 -0.51 4.01 4.05 1undA19 GLN 17 H 0.07 -0.02 -0.18 -0.55 8.47 7.78 1undA19 GLN 17 HA 0.03 0.11 0.34 -0.75 4.36 4.09 1undA19 GLN 17 HB2 0.04 -0.03 0.09 -0.04 2.15 2.21 1undA19 GLN 17 HB3 0.09 0.01 0.05 -0.04 2.02 2.12 1undA19 GLN 17 HG2 0.03 0.05 -0.13 -0.04 2.40 2.31 1undA19 GLN 17 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 1undA19 GLN 17 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 1undA19 GLN 17 HE22 0.04 0.07 0.03 -0.04 7.69 7.79 1undA19 PHE 18 H 0.24 0.49 -0.35 -0.55 8.34 8.17 1undA19 PHE 18 HA 0.05 0.03 0.34 -0.75 4.62 4.29 1undA19 PHE 18 HB2 0.22 0.08 -0.03 -0.04 3.15 3.37 1undA19 PHE 18 HB3 0.11 0.02 0.11 -0.04 3.06 3.25 1undA19 PHE 18 HD2 0.15 0.03 -0.16 -0.04 7.28 7.25 1undA19 PHE 18 HE2 0.20 0.02 -0.04 -0.04 7.38 7.52 1undA19 PHE 18 HZ 0.24 0.03 -0.10 -0.04 7.32 7.46 1undA19 ALA 19 H 0.19 0.41 -0.20 -0.55 8.40 8.25 1undA19 ALA 19 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1undA19 ALA 19 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 1undA19 ALA 20 H -0.00 0.15 -0.60 -0.55 8.40 7.40 1undA19 ALA 20 HA -0.03 0.03 0.59 -0.75 4.34 4.18 1undA19 ALA 20 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1undA19 LEU 21 H -0.12 0.37 -0.05 -0.55 8.37 8.03 1undA19 LEU 21 HA -0.15 -0.02 0.42 -0.75 4.35 3.85 1undA19 LEU 21 HB2 -0.33 0.16 0.14 -0.04 1.64 1.57 1undA19 LEU 21 HB3 -0.37 -0.09 0.00 -0.04 1.64 1.14 1undA19 LEU 21 HG -0.08 0.11 0.02 -0.04 1.64 1.65 1undA19 LEU 21 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 1undA19 LEU 21 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.72 1undA19 PRO 22 HA -0.11 0.17 0.41 -0.51 4.44 4.39 1undA19 PRO 22 HB2 -0.06 -0.16 0.07 -0.04 2.28 2.10 1undA19 PRO 22 HB3 0.01 0.13 0.16 -0.04 2.02 2.27 1undA19 PRO 22 HG2 -0.93 -0.18 0.14 -0.04 2.03 1.02 1undA19 PRO 22 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1undA19 PRO 22 HD2 -0.33 0.08 0.23 -0.04 3.68 3.62 1undA19 PRO 22 HD3 -0.13 0.21 0.23 -0.04 3.65 3.92 1undA19 GLY 23 H -0.06 0.20 0.19 -0.55 8.43 8.22 1undA19 GLY 23 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 1undA19 GLY 23 HA3 -0.12 0.15 0.34 -0.51 4.01 3.87 1undA19 TRP 24 H 0.06 0.07 -0.29 -0.55 7.97 7.26 1undA19 TRP 24 HA -0.03 0.11 0.60 -0.75 4.62 4.55 1undA19 TRP 24 HB2 -0.03 0.05 0.04 -0.04 3.23 3.26 1undA19 TRP 24 HB3 -0.02 0.01 0.08 -0.04 3.23 3.25 1undA19 TRP 24 HD1 -0.03 -0.01 0.03 -0.04 7.22 7.18 1undA19 TRP 24 HE1 -0.02 0.04 0.03 -0.04 10.20 10.21 1undA19 TRP 24 HE3 -0.03 -0.05 -0.34 -0.04 7.59 7.14 1undA19 TRP 24 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.42 1undA19 TRP 24 HZ3 -0.02 0.02 -0.06 -0.04 7.13 7.03 1undA19 TRP 24 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1undA19 LYS 25 H -1.59 0.15 -0.12 -0.55 8.42 6.30 1undA19 LYS 25 HA -1.34 0.04 0.39 -0.75 4.32 2.65 1undA19 LYS 25 HB2 -1.97 -0.02 0.10 -0.04 1.87 -0.06 1undA19 LYS 25 HB3 -0.99 0.12 0.12 -0.04 1.79 0.99 1undA19 LYS 25 HG2 -0.43 0.01 -0.00 -0.04 1.46 0.99 1undA19 LYS 25 HG3 -0.44 0.05 -0.24 -0.04 1.46 0.79 1undA19 LYS 25 HD2 -0.38 -0.06 0.09 -0.04 1.69 1.29 1undA19 LYS 25 HD3 -0.45 -0.01 0.03 -0.04 1.68 1.20 1undA19 LYS 25 HE2 -0.13 0.00 -0.02 -0.04 2.99 2.81 1undA19 LYS 25 HE3 -0.12 0.02 -0.04 -0.04 2.99 2.81 1undA19 GLN 26 H -0.49 0.43 -0.45 -0.55 8.47 7.41 1undA19 GLN 26 HA -0.58 0.04 0.35 -0.75 4.36 3.41 1undA19 GLN 26 HB2 -0.24 0.06 0.08 -0.04 2.15 2.00 1undA19 GLN 26 HB3 -0.21 -0.06 -0.09 -0.04 2.02 1.63 1undA19 GLN 26 HG2 -1.83 -0.04 -0.09 -0.04 2.40 0.41 1undA19 GLN 26 HG3 -0.60 0.14 -0.32 -0.04 2.39 1.57 1undA19 GLN 26 HE21 -0.29 0.57 -0.11 -0.04 6.97 7.10 1undA19 GLN 26 HE22 -0.12 -0.11 -0.03 -0.04 7.69 7.40 1undA19 LEU 27 H -0.05 0.54 -0.05 -0.55 8.37 8.27 1undA19 LEU 27 HA 0.13 0.01 0.39 -0.75 4.35 4.14 1undA19 LEU 27 HB2 0.05 -0.04 0.10 -0.04 1.64 1.71 1undA19 LEU 27 HB3 0.05 0.12 0.19 -0.04 1.64 1.97 1undA19 LEU 27 HG 0.10 0.13 0.18 -0.04 1.64 2.01 1undA19 LEU 27 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.69 1undA19 LEU 27 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1undA19 GLN 28 H 0.02 0.63 -0.17 -0.55 8.47 8.40 1undA19 GLN 28 HA 0.02 -0.01 0.40 -0.75 4.36 4.01 1undA19 GLN 28 HB2 0.31 0.03 0.08 -0.04 2.15 2.53 1undA19 GLN 28 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 1undA19 GLN 28 HG2 0.10 -0.05 0.00 -0.04 2.40 2.41 1undA19 GLN 28 HG3 0.29 -0.03 -0.01 -0.04 2.39 2.60 1undA19 GLN 28 HE21 -0.01 0.11 -0.38 -0.04 6.97 6.64 1undA19 GLN 28 HE22 0.01 0.00 -0.07 -0.04 7.69 7.60 1undA19 MET 29 H -0.03 0.61 -0.14 -0.55 8.47 8.36 1undA19 MET 29 HA -0.12 0.00 0.44 -0.75 4.52 4.08 1undA19 MET 29 HB2 0.23 0.15 0.20 -0.04 2.15 2.69 1undA19 MET 29 HB3 -0.18 -0.04 0.00 -0.04 2.03 1.78 1undA19 MET 29 HG2 -0.10 -0.00 0.10 -0.04 2.63 2.59 1undA19 MET 29 HG3 -0.01 -0.04 0.00 -0.04 2.56 2.47 1undA19 MET 29 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.04 1undA19 LYS 30 H 0.21 0.55 -0.13 -0.55 8.42 8.50 1undA19 LYS 30 HA 0.35 0.00 0.38 -0.75 4.32 4.29 1undA19 LYS 30 HB2 0.22 0.10 0.17 -0.04 1.87 2.32 1undA19 LYS 30 HB3 0.30 -0.04 -0.02 -0.04 1.79 1.99 1undA19 LYS 30 HG2 0.57 -0.06 0.00 -0.04 1.46 1.93 1undA19 LYS 30 HG3 0.62 0.10 0.02 -0.04 1.46 2.16 1undA19 LYS 30 HD2 0.36 -0.00 -0.09 -0.04 1.69 1.92 1undA19 LYS 30 HD3 0.30 -0.02 -0.02 -0.04 1.68 1.89 1undA19 LYS 30 HE2 0.26 -0.04 -0.03 -0.04 2.99 3.14 1undA19 LYS 30 HE3 0.37 0.01 -0.06 -0.04 2.99 3.26 1undA19 LYS 31 H -0.00 0.61 -0.12 -0.55 8.42 8.36 1undA19 LYS 31 HA -0.06 -0.00 0.46 -0.75 4.32 3.96 1undA19 LYS 31 HB2 -0.21 0.12 0.17 -0.04 1.87 1.91 1undA19 LYS 31 HB3 -0.68 -0.08 -0.00 -0.04 1.79 0.98 1undA19 LYS 31 HG2 -0.26 -0.05 0.02 -0.04 1.46 1.14 1undA19 LYS 31 HG3 -0.17 0.16 0.04 -0.04 1.46 1.45 1undA19 LYS 31 HD2 -1.35 -0.02 -0.01 -0.04 1.69 0.27 1undA19 LYS 31 HD3 -0.37 -0.03 -0.02 -0.04 1.68 1.22 1undA19 LYS 31 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1undA19 LYS 31 HE3 -0.59 0.01 -0.01 -0.04 2.99 2.36 1undA19 GLU 32 H -0.02 0.64 -0.07 -0.55 8.60 8.60 1undA19 GLU 32 HA 0.11 -0.09 0.38 -0.75 4.29 3.93 1undA19 GLU 32 HB2 -0.06 0.06 0.21 -0.04 2.09 2.25 1undA19 GLU 32 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.95 1undA19 GLU 32 HG2 0.07 -0.08 0.03 -0.04 2.34 2.32 1undA19 GLU 32 HG3 0.04 0.03 0.06 -0.04 2.34 2.44 1undA19 LYS 33 H -0.18 0.61 0.03 -0.55 8.42 8.34 1undA19 LYS 33 HA -0.09 0.04 0.42 -0.75 4.32 3.94 1undA19 LYS 33 HB2 -0.56 0.10 0.05 -0.04 1.87 1.42 1undA19 LYS 33 HB3 -0.14 -0.07 -0.06 -0.04 1.79 1.47 1undA19 LYS 33 HG2 -1.17 -0.12 -0.13 -0.04 1.46 -0.00 1undA19 LYS 33 HG3 -0.28 0.10 -0.02 -0.04 1.46 1.22 1undA19 LYS 33 HD2 -0.22 -0.05 -0.06 -0.04 1.69 1.33 1undA19 LYS 33 HD3 -0.47 0.07 0.11 -0.04 1.68 1.34 1undA19 LYS 33 HE2 -0.19 -0.09 0.03 -0.04 2.99 2.70 1undA19 LYS 33 HE3 -0.42 -0.06 0.09 -0.04 2.99 2.57 1undA19 GLY 34 H 0.03 0.20 -0.64 -0.55 8.43 7.48 1undA19 GLY 34 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.70 1undA19 GLY 34 HA3 -0.05 -0.05 0.49 -0.51 4.01 3.89 1undA19 LEU 35 H 0.17 0.45 0.19 -0.55 8.37 8.63 1undA19 LEU 35 HA -0.01 0.15 0.51 -0.75 4.35 4.25 1undA19 LEU 35 HB2 -0.09 -0.06 0.18 -0.04 1.64 1.63 1undA19 LEU 35 HB3 -0.03 0.10 -0.15 -0.04 1.64 1.53 1undA19 LEU 35 HG -0.09 0.01 -0.13 -0.04 1.64 1.39 1undA19 LEU 35 HD13 -0.11 -0.02 -0.00 -0.04 0.93 0.76 1undA19 LEU 35 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1undA19 PHE 36 H 0.20 0.41 0.13 -0.55 8.34 8.53 1undA19 PHE 36 HA -0.01 0.17 0.63 -0.75 4.62 4.65 1undA19 PHE 36 HB2 -0.02 -0.01 -0.41 -0.04 3.15 2.67 1undA19 PHE 36 HB3 -0.00 -0.02 -0.02 -0.04 3.06 2.98 1undA19 PHE 36 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.14 1undA19 PHE 36 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.27 1undA19 PHE 36 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22