============================================================================= 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 -7.418 -17.115 8.670 -99.200 -91.000 TYR 13 0.840 0.582 -3.099 4.258 -99.200 -91.000 TRP 20 1.040 7.084 -5.301 5.731 -99.200 -91.000 TRP6 20 1.020 7.585 -4.144 3.754 -99.200 -91.000 PHE 26 1.000 -7.902 15.337 5.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0pA1 GLY 1 HA2 0.04 -0.03 0.19 -0.51 4.01 3.69 1u0pA1 GLY 1 HA3 0.06 -0.07 0.15 -0.51 4.01 3.64 1u0pA1 TYR 2 H 0.16 0.10 0.08 -0.55 8.29 8.08 1u0pA1 TYR 2 HA 0.00 0.02 0.48 -0.75 4.56 4.30 1u0pA1 TYR 2 HB2 0.00 -0.02 0.10 -0.04 3.06 3.09 1u0pA1 TYR 2 HB3 0.00 0.01 0.03 -0.04 2.98 2.98 1u0pA1 TYR 2 HD2 0.00 0.00 -0.06 -0.04 7.15 7.06 1u0pA1 TYR 2 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1u0pA1 ILE 3 H -0.49 0.10 0.13 -0.55 8.25 7.44 1u0pA1 ILE 3 HA -0.14 0.25 0.80 -0.75 4.18 4.34 1u0pA1 ILE 3 HB -0.22 -0.07 0.19 -0.04 1.89 1.75 1u0pA1 ILE 3 HG12 -0.07 0.14 -0.15 -0.04 1.49 1.37 1u0pA1 ILE 3 HG13 -0.10 -0.03 0.08 -0.04 1.21 1.13 1u0pA1 ILE 3 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1u0pA1 ILE 3 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1u0pA1 PRO 4 HA -0.15 0.04 0.52 -0.51 4.44 4.34 1u0pA1 PRO 4 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 1u0pA1 PRO 4 HB3 0.04 0.02 -0.01 -0.04 2.02 2.03 1u0pA1 PRO 4 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.08 1u0pA1 PRO 4 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1u0pA1 PRO 4 HD2 -0.06 0.06 0.23 -0.04 3.68 3.87 1u0pA1 PRO 4 HD3 -0.05 0.48 0.09 -0.04 3.65 4.12 1u0pA1 GLU 5 H -0.07 0.16 0.12 -0.55 8.60 8.26 1u0pA1 GLU 5 HA -0.04 0.09 0.47 -0.75 4.29 4.05 1u0pA1 GLU 5 HB2 -0.03 0.03 0.06 -0.04 2.09 2.10 1u0pA1 GLU 5 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 1u0pA1 GLU 5 HG2 -0.02 -0.02 0.17 -0.04 2.34 2.43 1u0pA1 GLU 5 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 1u0pA1 ALA 6 H -0.01 0.36 0.27 -0.55 8.40 8.47 1u0pA1 ALA 6 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1u0pA1 ALA 6 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1u0pA1 PRO 7 HA -0.02 0.09 0.48 -0.51 4.44 4.47 1u0pA1 PRO 7 HB2 -0.01 -0.00 0.11 -0.04 2.28 2.33 1u0pA1 PRO 7 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 1u0pA1 PRO 7 HG2 -0.00 -0.01 0.17 -0.04 2.03 2.15 1u0pA1 PRO 7 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1u0pA1 PRO 7 HD2 -0.00 0.04 0.17 -0.04 3.68 3.86 1u0pA1 PRO 7 HD3 -0.00 0.21 0.23 -0.04 3.65 4.05 1u0pA1 ARG 8 H -0.02 0.34 0.31 -0.55 8.46 8.54 1u0pA1 ARG 8 HA -0.01 0.17 0.93 -0.75 4.34 4.68 1u0pA1 ARG 8 HB2 0.01 0.07 -0.16 -0.04 1.90 1.78 1u0pA1 ARG 8 HB3 0.01 0.07 0.02 -0.04 1.80 1.85 1u0pA1 ARG 8 HG2 0.03 0.09 -0.02 -0.04 1.67 1.72 1u0pA1 ARG 8 HG3 0.01 -0.49 0.11 -0.04 1.67 1.26 1u0pA1 ARG 8 HD2 0.01 -0.00 0.05 -0.04 3.22 3.24 1u0pA1 ARG 8 HD3 0.00 0.03 0.18 -0.04 3.22 3.39 1u0pA1 ASP 9 H -0.01 0.07 0.19 -0.55 8.40 8.10 1u0pA1 ASP 9 HA -0.04 0.26 0.76 -0.75 4.63 4.85 1u0pA1 ASP 9 HB2 -0.02 0.04 -0.29 -0.04 2.71 2.40 1u0pA1 ASP 9 HB3 -0.02 0.00 -0.00 -0.04 2.70 2.64 1u0pA1 GLY 10 H -0.00 -0.00 0.15 -0.55 8.43 8.03 1u0pA1 GLY 10 HA2 -0.00 0.28 0.89 -0.51 4.01 4.66 1u0pA1 GLY 10 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1u0pA1 GLN 11 H 0.00 0.07 -0.17 -0.55 8.47 7.83 1u0pA1 GLN 11 HA 0.06 0.19 0.78 -0.75 4.36 4.64 1u0pA1 GLN 11 HB2 0.11 -0.01 -0.01 -0.04 2.15 2.20 1u0pA1 GLN 11 HB3 0.16 0.06 -0.08 -0.04 2.02 2.11 1u0pA1 GLN 11 HG2 0.05 0.13 -0.19 -0.04 2.40 2.35 1u0pA1 GLN 11 HG3 0.04 -0.19 -0.27 -0.04 2.39 1.93 1u0pA1 GLN 11 HE21 0.04 0.01 -0.05 -0.04 6.97 6.92 1u0pA1 GLN 11 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1u0pA1 ALA 12 H 0.09 0.19 0.07 -0.55 8.40 8.20 1u0pA1 ALA 12 HA -0.13 0.20 0.90 -0.75 4.34 4.57 1u0pA1 ALA 12 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.32 1u0pA1 TYR 13 H -0.17 0.19 0.11 -0.55 8.29 7.87 1u0pA1 TYR 13 HA 0.11 0.23 0.59 -0.75 4.56 4.74 1u0pA1 TYR 13 HB2 -0.13 -0.00 -0.05 -0.04 3.06 2.84 1u0pA1 TYR 13 HB3 0.18 0.00 -0.20 -0.04 2.98 2.93 1u0pA1 TYR 13 HD2 -0.23 -0.07 -0.33 -0.04 7.15 6.47 1u0pA1 TYR 13 HE2 -0.11 0.00 -0.12 -0.04 6.85 6.57 1u0pA1 VAL 14 H 0.31 1.04 0.48 -0.55 8.24 9.53 1u0pA1 VAL 14 HA 0.36 0.17 0.92 -0.75 4.13 4.82 1u0pA1 VAL 14 HB 0.09 -0.01 -0.13 -0.04 2.12 2.03 1u0pA1 VAL 14 HG13 0.09 0.01 0.03 -0.04 0.97 1.06 1u0pA1 VAL 14 HG23 0.11 0.01 -0.09 -0.04 0.95 0.94 1u0pA1 ARG 15 H 0.03 0.17 0.09 -0.55 8.46 8.20 1u0pA1 ARG 15 HA -0.44 0.34 0.93 -0.75 4.34 4.41 1u0pA1 ARG 15 HB2 -0.68 -0.02 0.08 -0.04 1.90 1.23 1u0pA1 ARG 15 HB3 -0.46 -0.04 0.09 -0.04 1.80 1.34 1u0pA1 ARG 15 HG2 -1.37 0.08 -0.47 -0.04 1.67 -0.13 1u0pA1 ARG 15 HG3 -3.85 -0.01 -0.19 -0.04 1.67 -2.42 1u0pA1 ARG 15 HD2 -0.51 -0.05 -0.10 -0.04 3.22 2.52 1u0pA1 ARG 15 HD3 -0.66 0.09 -0.28 -0.04 3.22 2.32 1u0pA1 LYS 16 H -0.10 0.68 0.30 -0.55 8.42 8.74 1u0pA1 LYS 16 HA -0.07 0.11 0.99 -0.75 4.32 4.60 1u0pA1 LYS 16 HB2 -0.02 0.04 -0.00 -0.04 1.87 1.85 1u0pA1 LYS 16 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.74 1u0pA1 LYS 16 HG2 0.01 0.01 -0.14 -0.04 1.46 1.29 1u0pA1 LYS 16 HG3 0.01 -0.09 -0.39 -0.04 1.46 0.96 1u0pA1 LYS 16 HD2 0.06 0.05 -0.09 -0.04 1.69 1.67 1u0pA1 LYS 16 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1u0pA1 LYS 16 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1u0pA1 LYS 16 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1u0pA1 ASP 17 H -0.06 0.19 0.17 -0.55 8.40 8.15 1u0pA1 ASP 17 HA -0.05 0.04 0.33 -0.75 4.63 4.20 1u0pA1 ASP 17 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.57 1u0pA1 ASP 17 HB3 -0.04 0.21 -0.06 -0.04 2.70 2.77 1u0pA1 GLY 18 H -0.13 0.06 -0.43 -0.55 8.43 7.38 1u0pA1 GLY 18 HA2 -0.19 -0.01 0.17 -0.51 4.01 3.47 1u0pA1 GLY 18 HA3 -0.11 0.10 0.40 -0.51 4.01 3.88 1u0pA1 GLU 19 H -0.16 0.49 -0.64 -0.55 8.60 7.73 1u0pA1 GLU 19 HA -0.20 0.16 0.91 -0.75 4.29 4.40 1u0pA1 GLU 19 HB2 -0.05 0.09 -0.04 -0.04 2.09 2.05 1u0pA1 GLU 19 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1u0pA1 GLU 19 HG2 -0.06 0.06 -0.23 -0.04 2.34 2.06 1u0pA1 GLU 19 HG3 -0.06 0.19 -0.25 -0.04 2.34 2.18 1u0pA1 TRP 20 H 0.06 0.15 0.13 -0.55 7.97 7.77 1u0pA1 TRP 20 HA 0.01 0.22 0.74 -0.75 4.62 4.84 1u0pA1 TRP 20 HB2 -0.05 -0.00 0.15 -0.04 3.23 3.29 1u0pA1 TRP 20 HB3 -0.04 -0.01 -0.08 -0.04 3.23 3.06 1u0pA1 TRP 20 HD1 0.00 0.01 0.00 -0.04 7.22 7.20 1u0pA1 TRP 20 HE1 0.03 0.01 -0.05 -0.04 10.20 10.14 1u0pA1 TRP 20 HE3 0.10 0.08 -0.52 -0.04 7.59 7.22 1u0pA1 TRP 20 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.37 1u0pA1 TRP 20 HZ3 0.06 0.03 -0.22 -0.04 7.13 6.96 1u0pA1 TRP 20 HH2 0.03 -0.00 -0.06 -0.04 7.19 7.12 1u0pA1 VAL 21 H 0.27 0.87 0.47 -0.55 8.24 9.30 1u0pA1 VAL 21 HA 0.04 0.15 0.91 -0.75 4.13 4.47 1u0pA1 VAL 21 HB 0.06 -0.00 -0.06 -0.04 2.12 2.08 1u0pA1 VAL 21 HG13 0.02 0.03 0.05 -0.04 0.97 1.03 1u0pA1 VAL 21 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.65 1u0pA1 LEU 22 H 0.02 0.16 0.16 -0.55 8.37 8.16 1u0pA1 LEU 22 HA 0.22 0.32 1.08 -0.75 4.35 5.21 1u0pA1 LEU 22 HB2 0.12 0.12 -0.07 -0.04 1.64 1.77 1u0pA1 LEU 22 HB3 0.40 -0.13 -0.37 -0.04 1.64 1.50 1u0pA1 LEU 22 HG -0.01 0.00 -0.09 -0.04 1.64 1.50 1u0pA1 LEU 22 HD13 -0.49 0.01 -0.19 -0.04 0.93 0.21 1u0pA1 LEU 22 HD23 -0.02 0.03 0.09 -0.04 0.89 0.95 1u0pA1 LEU 23 H 0.12 0.86 0.43 -0.55 8.37 9.24 1u0pA1 LEU 23 HA 0.06 0.06 0.37 -0.75 4.35 4.09 1u0pA1 LEU 23 HB2 0.06 -0.07 0.19 -0.04 1.64 1.78 1u0pA1 LEU 23 HB3 0.04 -0.03 0.20 -0.04 1.64 1.81 1u0pA1 LEU 23 HG 0.05 0.01 0.06 -0.04 1.64 1.71 1u0pA1 LEU 23 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1u0pA1 LEU 23 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1u0pA1 SER 24 H 0.03 0.22 0.19 -0.55 8.46 8.36 1u0pA1 SER 24 HA 0.04 0.10 0.69 -0.75 4.49 4.57 1u0pA1 SER 24 HB2 0.04 -0.05 -0.10 -0.04 3.95 3.80 1u0pA1 SER 24 HB3 0.05 0.12 -0.11 -0.04 3.93 3.95 1u0pA1 THR 25 H 0.04 0.11 0.13 -0.55 8.28 8.02 1u0pA1 THR 25 HA -0.02 0.13 0.60 -0.75 4.39 4.34 1u0pA1 THR 25 HB 0.00 0.06 0.13 -0.04 4.32 4.48 1u0pA1 THR 25 HG23 0.07 0.02 0.17 -0.04 1.22 1.44 1u0pA1 PHE 26 H 0.16 0.05 0.13 -0.55 8.34 8.13 1u0pA1 PHE 26 HA 0.01 0.14 0.65 -0.75 4.62 4.67 1u0pA1 PHE 26 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 1u0pA1 PHE 26 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 1u0pA1 PHE 26 HD2 0.01 -0.12 0.07 -0.04 7.28 7.19 1u0pA1 PHE 26 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 1u0pA1 PHE 26 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1u0pA1 LEU 27 H 0.44 0.12 0.06 -0.55 8.37 8.44 1u0pA1 LEU 27 HA 0.10 0.20 0.36 -0.75 4.35 4.25 1u0pA1 LEU 27 HB2 0.16 -0.02 0.11 -0.04 1.64 1.85 1u0pA1 LEU 27 HB3 0.08 0.02 0.06 -0.04 1.64 1.76 1u0pA1 LEU 27 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1u0pA1 LEU 27 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1u0pA1 LEU 27 HG 0.06 -0.01 0.01 -0.04 1.64 1.66