============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 2 0.840 4.232 -17.272 -2.627 -99.200 -91.000 TYR 13 0.840 0.758 -3.109 4.214 -99.200 -91.000 TRP 20 1.040 7.363 -5.215 5.494 -99.200 -91.000 TRP6 20 1.020 7.842 -3.994 3.549 -99.200 -91.000 PHE 26 1.000 -7.695 15.912 4.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0pA6 GLY 1 HA2 -0.11 -0.04 0.19 -0.51 4.01 3.54 1u0pA6 GLY 1 HA3 -0.20 -0.08 0.17 -0.51 4.01 3.39 1u0pA6 TYR 2 H -0.06 0.08 0.07 -0.55 8.29 7.84 1u0pA6 TYR 2 HA -0.01 0.05 0.55 -0.75 4.56 4.39 1u0pA6 TYR 2 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.06 1u0pA6 TYR 2 HB3 -0.01 0.03 -0.05 -0.04 2.98 2.92 1u0pA6 TYR 2 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1u0pA6 TYR 2 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.79 1u0pA6 ILE 3 H 0.14 0.07 0.14 -0.55 8.25 8.06 1u0pA6 ILE 3 HA 0.04 0.17 0.54 -0.75 4.18 4.18 1u0pA6 ILE 3 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 1u0pA6 ILE 3 HG12 0.03 -0.01 0.05 -0.04 1.49 1.53 1u0pA6 ILE 3 HG13 0.05 0.10 0.06 -0.04 1.21 1.37 1u0pA6 ILE 3 HG23 0.02 0.02 -0.00 -0.04 0.93 0.92 1u0pA6 ILE 3 HD13 0.08 -0.01 0.11 -0.04 0.88 1.03 1u0pA6 PRO 4 HA -0.01 0.02 0.42 -0.51 4.44 4.37 1u0pA6 PRO 4 HB2 -0.01 0.03 -0.12 -0.04 2.28 2.14 1u0pA6 PRO 4 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 1u0pA6 PRO 4 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 1u0pA6 PRO 4 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1u0pA6 PRO 4 HD2 0.02 0.02 0.25 -0.04 3.68 3.92 1u0pA6 PRO 4 HD3 0.03 0.48 0.33 -0.04 3.65 4.44 1u0pA6 GLU 5 H -0.04 0.12 0.10 -0.55 8.60 8.23 1u0pA6 GLU 5 HA -0.01 0.06 0.49 -0.75 4.29 4.08 1u0pA6 GLU 5 HB2 -0.02 0.11 0.07 -0.04 2.09 2.21 1u0pA6 GLU 5 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 1u0pA6 GLU 5 HG2 -0.07 -0.00 0.16 -0.04 2.34 2.39 1u0pA6 GLU 5 HG3 -0.12 0.00 0.08 -0.04 2.34 2.26 1u0pA6 ALA 6 H -0.00 0.33 0.28 -0.55 8.40 8.46 1u0pA6 ALA 6 HA -0.01 0.03 0.36 -0.75 4.34 3.96 1u0pA6 ALA 6 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 1u0pA6 PRO 7 HA 0.00 0.02 0.45 -0.51 4.44 4.40 1u0pA6 PRO 7 HB2 0.02 0.03 -0.06 -0.04 2.28 2.22 1u0pA6 PRO 7 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1u0pA6 PRO 7 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1u0pA6 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1u0pA6 PRO 7 HD2 0.00 -0.06 0.09 -0.04 3.68 3.67 1u0pA6 PRO 7 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1u0pA6 ARG 8 H 0.00 0.18 0.26 -0.55 8.46 8.35 1u0pA6 ARG 8 HA 0.00 0.20 0.95 -0.75 4.34 4.74 1u0pA6 ARG 8 HB2 -0.02 0.20 -0.05 -0.04 1.90 1.99 1u0pA6 ARG 8 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 1u0pA6 ARG 8 HG2 -0.01 -0.43 0.22 -0.04 1.67 1.41 1u0pA6 ARG 8 HG3 -0.04 0.14 0.05 -0.04 1.67 1.78 1u0pA6 ARG 8 HD2 -0.01 0.08 -0.01 -0.04 3.22 3.25 1u0pA6 ARG 8 HD3 -0.01 -0.14 0.01 -0.04 3.22 3.04 1u0pA6 ASP 9 H 0.01 0.10 0.20 -0.55 8.40 8.17 1u0pA6 ASP 9 HA 0.01 0.25 0.76 -0.75 4.63 4.90 1u0pA6 ASP 9 HB2 0.03 0.06 -0.28 -0.04 2.71 2.48 1u0pA6 ASP 9 HB3 0.05 -0.04 0.02 -0.04 2.70 2.68 1u0pA6 GLY 10 H 0.00 0.08 0.12 -0.55 8.43 8.09 1u0pA6 GLY 10 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1u0pA6 GLY 10 HA3 0.01 0.12 0.44 -0.51 4.01 4.08 1u0pA6 GLN 11 H 0.03 -0.12 -0.58 -0.55 8.47 7.26 1u0pA6 GLN 11 HA 0.06 0.14 0.64 -0.75 4.36 4.44 1u0pA6 GLN 11 HB2 0.16 -0.05 -0.09 -0.04 2.15 2.13 1u0pA6 GLN 11 HB3 0.12 0.08 -0.05 -0.04 2.02 2.13 1u0pA6 GLN 11 HG2 0.05 0.11 -0.27 -0.04 2.40 2.25 1u0pA6 GLN 11 HG3 0.06 -0.00 -0.06 -0.04 2.39 2.35 1u0pA6 GLN 11 HE21 0.05 -0.08 -0.02 -0.04 6.97 6.88 1u0pA6 GLN 11 HE22 0.04 0.01 0.10 -0.04 7.69 7.79 1u0pA6 ALA 12 H 0.09 0.17 0.14 -0.55 8.40 8.25 1u0pA6 ALA 12 HA -0.14 0.19 0.91 -0.75 4.34 4.55 1u0pA6 ALA 12 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1u0pA6 TYR 13 H -0.23 0.18 0.12 -0.55 8.29 7.81 1u0pA6 TYR 13 HA 0.12 0.23 0.57 -0.75 4.56 4.72 1u0pA6 TYR 13 HB2 -0.12 0.00 -0.04 -0.04 3.06 2.86 1u0pA6 TYR 13 HB3 0.20 0.00 -0.19 -0.04 2.98 2.94 1u0pA6 TYR 13 HD2 -0.21 -0.07 -0.29 -0.04 7.15 6.54 1u0pA6 TYR 13 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.62 1u0pA6 VAL 14 H 0.32 1.01 0.49 -0.55 8.24 9.50 1u0pA6 VAL 14 HA 0.36 0.17 0.90 -0.75 4.13 4.80 1u0pA6 VAL 14 HB 0.10 -0.01 -0.13 -0.04 2.12 2.03 1u0pA6 VAL 14 HG13 0.09 0.02 0.03 -0.04 0.97 1.07 1u0pA6 VAL 14 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 1u0pA6 ARG 15 H 0.04 0.17 0.10 -0.55 8.46 8.21 1u0pA6 ARG 15 HA -0.44 0.32 0.91 -0.75 4.34 4.37 1u0pA6 ARG 15 HB2 -0.64 -0.02 0.08 -0.04 1.90 1.27 1u0pA6 ARG 15 HB3 -0.44 -0.04 0.08 -0.04 1.80 1.36 1u0pA6 ARG 15 HG2 -1.26 0.07 -0.46 -0.04 1.67 -0.02 1u0pA6 ARG 15 HG3 -3.83 -0.02 -0.20 -0.04 1.67 -2.42 1u0pA6 ARG 15 HD2 -0.52 -0.03 -0.07 -0.04 3.22 2.55 1u0pA6 ARG 15 HD3 -0.60 0.05 -0.22 -0.04 3.22 2.41 1u0pA6 LYS 16 H -0.10 0.68 0.32 -0.55 8.42 8.77 1u0pA6 LYS 16 HA -0.07 0.11 0.97 -0.75 4.32 4.57 1u0pA6 LYS 16 HB2 -0.02 0.04 0.00 -0.04 1.87 1.86 1u0pA6 LYS 16 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1u0pA6 LYS 16 HG2 0.01 0.01 -0.13 -0.04 1.46 1.30 1u0pA6 LYS 16 HG3 0.02 -0.11 -0.43 -0.04 1.46 0.90 1u0pA6 LYS 16 HD2 0.06 0.06 -0.03 -0.04 1.69 1.74 1u0pA6 LYS 16 HD3 0.02 0.00 -0.07 -0.04 1.68 1.60 1u0pA6 LYS 16 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 1u0pA6 LYS 16 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 1u0pA6 ASP 17 H -0.06 0.19 0.17 -0.55 8.40 8.15 1u0pA6 ASP 17 HA -0.05 0.05 0.33 -0.75 4.63 4.20 1u0pA6 ASP 17 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.57 1u0pA6 ASP 17 HB3 -0.05 0.21 -0.06 -0.04 2.70 2.76 1u0pA6 GLY 18 H -0.13 0.06 -0.47 -0.55 8.43 7.34 1u0pA6 GLY 18 HA2 -0.19 -0.01 0.17 -0.51 4.01 3.48 1u0pA6 GLY 18 HA3 -0.12 0.10 0.42 -0.51 4.01 3.91 1u0pA6 GLU 19 H -0.16 0.55 -0.60 -0.55 8.60 7.84 1u0pA6 GLU 19 HA -0.22 0.16 0.91 -0.75 4.29 4.39 1u0pA6 GLU 19 HB2 -0.05 0.08 -0.05 -0.04 2.09 2.03 1u0pA6 GLU 19 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.94 1u0pA6 GLU 19 HG2 -0.07 0.06 -0.23 -0.04 2.34 2.06 1u0pA6 GLU 19 HG3 -0.07 0.17 -0.24 -0.04 2.34 2.17 1u0pA6 TRP 20 H 0.04 0.15 0.13 -0.55 7.97 7.75 1u0pA6 TRP 20 HA 0.01 0.21 0.73 -0.75 4.62 4.82 1u0pA6 TRP 20 HB2 -0.06 -0.01 0.16 -0.04 3.23 3.28 1u0pA6 TRP 20 HB3 -0.05 -0.01 -0.07 -0.04 3.23 3.06 1u0pA6 TRP 20 HD1 -0.00 0.01 0.01 -0.04 7.22 7.20 1u0pA6 TRP 20 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1u0pA6 TRP 20 HE3 0.10 0.08 -0.51 -0.04 7.59 7.22 1u0pA6 TRP 20 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.36 1u0pA6 TRP 20 HZ3 0.05 0.02 -0.21 -0.04 7.13 6.95 1u0pA6 TRP 20 HH2 0.02 -0.00 -0.05 -0.04 7.19 7.12 1u0pA6 VAL 21 H 0.26 0.85 0.48 -0.55 8.24 9.28 1u0pA6 VAL 21 HA 0.04 0.15 0.91 -0.75 4.13 4.47 1u0pA6 VAL 21 HB 0.06 0.00 -0.06 -0.04 2.12 2.08 1u0pA6 VAL 21 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1u0pA6 VAL 21 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1u0pA6 LEU 22 H 0.03 0.16 0.15 -0.55 8.37 8.16 1u0pA6 LEU 22 HA 0.23 0.31 0.99 -0.75 4.35 5.12 1u0pA6 LEU 22 HB2 0.13 0.14 -0.09 -0.04 1.64 1.78 1u0pA6 LEU 22 HB3 0.40 -0.13 -0.39 -0.04 1.64 1.48 1u0pA6 LEU 22 HG 0.04 0.01 -0.09 -0.04 1.64 1.55 1u0pA6 LEU 22 HD13 -0.42 0.00 -0.19 -0.04 0.93 0.29 1u0pA6 LEU 22 HD23 -0.01 0.03 0.08 -0.04 0.89 0.95 1u0pA6 LEU 23 H 0.13 0.81 0.43 -0.55 8.37 9.19 1u0pA6 LEU 23 HA 0.06 0.09 0.41 -0.75 4.35 4.16 1u0pA6 LEU 23 HB2 0.07 -0.08 0.18 -0.04 1.64 1.77 1u0pA6 LEU 23 HB3 0.05 -0.11 0.17 -0.04 1.64 1.72 1u0pA6 LEU 23 HG 0.08 0.03 0.05 -0.04 1.64 1.76 1u0pA6 LEU 23 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 1u0pA6 LEU 23 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1u0pA6 SER 24 H 0.05 0.16 0.11 -0.55 8.46 8.24 1u0pA6 SER 24 HA 0.04 0.07 0.68 -0.75 4.49 4.53 1u0pA6 SER 24 HB2 0.03 0.11 -0.05 -0.04 3.95 4.00 1u0pA6 SER 24 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 1u0pA6 THR 25 H 0.04 0.14 0.05 -0.55 8.28 7.96 1u0pA6 THR 25 HA 0.07 0.13 0.58 -0.75 4.39 4.41 1u0pA6 THR 25 HB 0.05 0.09 0.09 -0.04 4.32 4.50 1u0pA6 THR 25 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1u0pA6 PHE 26 H 0.18 0.06 0.12 -0.55 8.34 8.15 1u0pA6 PHE 26 HA 0.01 0.22 0.67 -0.75 4.62 4.77 1u0pA6 PHE 26 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 1u0pA6 PHE 26 HB3 0.01 -0.13 0.19 -0.04 3.06 3.08 1u0pA6 PHE 26 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1u0pA6 PHE 26 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1u0pA6 PHE 26 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1u0pA6 LEU 27 H 0.24 0.06 0.04 -0.55 8.37 8.17 1u0pA6 LEU 27 HA -0.09 0.22 0.43 -0.75 4.35 4.15 1u0pA6 LEU 27 HB2 0.18 -0.04 0.10 -0.04 1.64 1.83 1u0pA6 LEU 27 HB3 0.06 0.03 0.06 -0.04 1.64 1.76 1u0pA6 LEU 27 HD13 0.13 -0.00 0.01 -0.04 0.93 1.02 1u0pA6 LEU 27 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1u0pA6 LEU 27 HG 0.08 0.03 -0.03 -0.04 1.64 1.68