============================================================================= 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 -13.625 -22.835 -3.860 -99.200 -91.000 TYR 13 0.840 0.609 -3.200 3.634 -99.200 -91.000 TRP 20 1.040 6.760 -5.086 5.434 -99.200 -91.000 TRP6 20 1.020 7.424 -3.929 3.505 -99.200 -91.000 PHE 26 1.000 -3.739 6.979 -3.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0pA2 GLY 1 HA2 -0.08 -0.01 0.14 -0.51 4.01 3.55 1u0pA2 GLY 1 HA3 -0.13 -0.04 0.20 -0.51 4.01 3.53 1u0pA2 TYR 2 H -0.01 0.15 0.10 -0.55 8.29 7.98 1u0pA2 TYR 2 HA -0.00 0.13 0.81 -0.75 4.56 4.75 1u0pA2 TYR 2 HB2 -0.00 -0.01 0.09 -0.04 3.06 3.09 1u0pA2 TYR 2 HB3 -0.00 -0.01 -0.07 -0.04 2.98 2.85 1u0pA2 TYR 2 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.11 1u0pA2 TYR 2 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.77 1u0pA2 ILE 3 H 0.15 0.14 0.09 -0.55 8.25 8.09 1u0pA2 ILE 3 HA 0.05 0.23 0.79 -0.75 4.18 4.50 1u0pA2 ILE 3 HB 0.04 -0.05 0.16 -0.04 1.89 2.01 1u0pA2 ILE 3 HG12 0.03 0.06 -0.20 -0.04 1.49 1.34 1u0pA2 ILE 3 HG13 0.05 0.01 0.03 -0.04 1.21 1.26 1u0pA2 ILE 3 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 1u0pA2 ILE 3 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 1u0pA2 PRO 4 HA 0.01 0.01 0.44 -0.51 4.44 4.39 1u0pA2 PRO 4 HB2 0.01 0.04 -0.09 -0.04 2.28 2.20 1u0pA2 PRO 4 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1u0pA2 PRO 4 HG2 0.01 -0.01 0.11 -0.04 2.03 2.11 1u0pA2 PRO 4 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1u0pA2 PRO 4 HD2 0.03 0.06 0.26 -0.04 3.68 3.99 1u0pA2 PRO 4 HD3 0.06 0.37 0.09 -0.04 3.65 4.13 1u0pA2 GLU 5 H -0.00 0.12 0.16 -0.55 8.60 8.33 1u0pA2 GLU 5 HA 0.00 0.05 0.47 -0.75 4.29 4.06 1u0pA2 GLU 5 HB2 -0.00 -0.03 0.17 -0.04 2.09 2.18 1u0pA2 GLU 5 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 1u0pA2 GLU 5 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1u0pA2 GLU 5 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 1u0pA2 ALA 6 H 0.00 0.14 0.20 -0.55 8.40 8.20 1u0pA2 ALA 6 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1u0pA2 ALA 6 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 1u0pA2 PRO 7 HA -0.00 0.00 0.38 -0.51 4.44 4.31 1u0pA2 PRO 7 HB2 0.00 -0.02 0.00 -0.04 2.28 2.23 1u0pA2 PRO 7 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1u0pA2 PRO 7 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 1u0pA2 PRO 7 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1u0pA2 PRO 7 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 1u0pA2 PRO 7 HD3 -0.00 0.28 0.31 -0.04 3.65 4.20 1u0pA2 ARG 8 H -0.00 0.16 0.23 -0.55 8.46 8.30 1u0pA2 ARG 8 HA -0.01 0.20 0.99 -0.75 4.34 4.77 1u0pA2 ARG 8 HB2 -0.01 0.15 -0.00 -0.04 1.90 1.99 1u0pA2 ARG 8 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 1u0pA2 ARG 8 HG2 -0.04 -0.33 0.22 -0.04 1.67 1.48 1u0pA2 ARG 8 HG3 -0.03 0.11 0.05 -0.04 1.67 1.76 1u0pA2 ARG 8 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1u0pA2 ARG 8 HD3 -0.03 -0.07 -0.07 -0.04 3.22 3.02 1u0pA2 ASP 9 H -0.04 0.06 0.21 -0.55 8.40 8.09 1u0pA2 ASP 9 HA -0.02 0.22 0.69 -0.75 4.63 4.76 1u0pA2 ASP 9 HB2 -0.01 0.06 -0.32 -0.04 2.71 2.40 1u0pA2 ASP 9 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1u0pA2 GLY 10 H -0.07 0.02 0.14 -0.55 8.43 7.98 1u0pA2 GLY 10 HA2 -0.13 0.03 0.30 -0.51 4.01 3.70 1u0pA2 GLY 10 HA3 -0.11 0.14 0.42 -0.51 4.01 3.94 1u0pA2 GLN 11 H -0.13 -0.18 -0.59 -0.55 8.47 7.03 1u0pA2 GLN 11 HA -0.17 0.34 0.51 -0.75 4.36 4.28 1u0pA2 GLN 11 HB2 -0.15 -0.07 -0.01 -0.04 2.15 1.87 1u0pA2 GLN 11 HB3 -0.10 -0.01 -0.06 -0.04 2.02 1.80 1u0pA2 GLN 11 HG2 -0.06 0.17 -0.21 -0.04 2.40 2.26 1u0pA2 GLN 11 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 1u0pA2 GLN 11 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1u0pA2 GLN 11 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1u0pA2 ALA 12 H -0.22 0.27 0.12 -0.55 8.40 8.02 1u0pA2 ALA 12 HA -0.52 0.18 0.97 -0.75 4.34 4.22 1u0pA2 ALA 12 HB3 -0.18 0.02 0.02 -0.04 1.41 1.23 1u0pA2 TYR 13 H -0.81 0.19 0.09 -0.55 8.29 7.21 1u0pA2 TYR 13 HA 0.09 0.25 0.36 -0.75 4.56 4.50 1u0pA2 TYR 13 HB2 -0.32 0.00 -0.05 -0.04 3.06 2.65 1u0pA2 TYR 13 HB3 0.07 -0.02 -0.15 -0.04 2.98 2.84 1u0pA2 TYR 13 HD2 -0.20 -0.01 -0.12 -0.04 7.15 6.78 1u0pA2 TYR 13 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 1u0pA2 VAL 14 H 0.34 0.70 0.51 -0.55 8.24 9.24 1u0pA2 VAL 14 HA 0.37 0.17 0.91 -0.75 4.13 4.83 1u0pA2 VAL 14 HB 0.11 -0.03 -0.11 -0.04 2.12 2.05 1u0pA2 VAL 14 HG13 0.10 0.01 0.04 -0.04 0.97 1.08 1u0pA2 VAL 14 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 1u0pA2 ARG 15 H 0.09 0.17 0.10 -0.55 8.46 8.27 1u0pA2 ARG 15 HA -0.37 0.35 0.89 -0.75 4.34 4.45 1u0pA2 ARG 15 HB2 -0.48 -0.02 0.07 -0.04 1.90 1.42 1u0pA2 ARG 15 HB3 -0.37 -0.04 0.08 -0.04 1.80 1.43 1u0pA2 ARG 15 HG2 -1.09 0.06 -0.45 -0.04 1.67 0.14 1u0pA2 ARG 15 HG3 -3.29 -0.02 -0.23 -0.04 1.67 -1.91 1u0pA2 ARG 15 HD2 -0.68 -0.01 -0.08 -0.04 3.22 2.41 1u0pA2 ARG 15 HD3 -0.45 -0.05 -0.10 -0.04 3.22 2.57 1u0pA2 LYS 16 H -0.08 0.78 0.30 -0.55 8.42 8.87 1u0pA2 LYS 16 HA -0.06 0.12 0.98 -0.75 4.32 4.60 1u0pA2 LYS 16 HB2 -0.00 0.05 0.00 -0.04 1.87 1.88 1u0pA2 LYS 16 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 1u0pA2 LYS 16 HG2 0.04 0.00 -0.26 -0.04 1.46 1.20 1u0pA2 LYS 16 HG3 0.03 0.03 -0.08 -0.04 1.46 1.39 1u0pA2 LYS 16 HD2 -0.01 0.13 -0.33 -0.04 1.69 1.44 1u0pA2 LYS 16 HD3 0.03 -0.03 -0.20 -0.04 1.68 1.44 1u0pA2 LYS 16 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1u0pA2 LYS 16 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1u0pA2 ASP 17 H -0.05 0.20 0.17 -0.55 8.40 8.16 1u0pA2 ASP 17 HA -0.05 0.05 0.33 -0.75 4.63 4.21 1u0pA2 ASP 17 HB2 -0.03 -0.02 -0.03 -0.04 2.71 2.59 1u0pA2 ASP 17 HB3 -0.04 0.18 -0.08 -0.04 2.70 2.72 1u0pA2 GLY 18 H -0.13 0.05 -0.58 -0.55 8.43 7.22 1u0pA2 GLY 18 HA2 -0.19 -0.01 0.17 -0.51 4.01 3.48 1u0pA2 GLY 18 HA3 -0.12 0.12 0.48 -0.51 4.01 3.98 1u0pA2 GLU 19 H -0.15 0.68 -0.47 -0.55 8.60 8.13 1u0pA2 GLU 19 HA -0.23 0.16 0.94 -0.75 4.29 4.41 1u0pA2 GLU 19 HB2 -0.04 0.08 -0.02 -0.04 2.09 2.06 1u0pA2 GLU 19 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.98 1u0pA2 GLU 19 HG2 -0.07 0.04 -0.20 -0.04 2.34 2.08 1u0pA2 GLU 19 HG3 -0.06 0.13 -0.21 -0.04 2.34 2.16 1u0pA2 TRP 20 H 0.03 0.14 0.15 -0.55 7.97 7.74 1u0pA2 TRP 20 HA 0.03 0.29 0.73 -0.75 4.62 4.91 1u0pA2 TRP 20 HB2 -0.06 -0.01 0.12 -0.04 3.23 3.24 1u0pA2 TRP 20 HB3 -0.03 -0.03 -0.10 -0.04 3.23 3.03 1u0pA2 TRP 20 HD1 -0.07 0.01 0.01 -0.04 7.22 7.13 1u0pA2 TRP 20 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.09 1u0pA2 TRP 20 HE3 0.09 0.05 -0.57 -0.04 7.59 7.12 1u0pA2 TRP 20 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.34 1u0pA2 TRP 20 HZ3 0.06 0.01 -0.23 -0.04 7.13 6.93 1u0pA2 TRP 20 HH2 0.03 0.00 -0.07 -0.04 7.19 7.11 1u0pA2 VAL 21 H 0.35 0.76 0.48 -0.55 8.24 9.28 1u0pA2 VAL 21 HA 0.17 0.17 0.95 -0.75 4.13 4.66 1u0pA2 VAL 21 HB 0.09 0.01 -0.07 -0.04 2.12 2.10 1u0pA2 VAL 21 HG13 0.06 0.00 0.01 -0.04 0.97 1.00 1u0pA2 VAL 21 HG23 0.07 0.00 -0.11 -0.04 0.95 0.87 1u0pA2 LEU 22 H 0.15 0.19 0.11 -0.55 8.37 8.27 1u0pA2 LEU 22 HA 0.07 0.19 0.44 -0.75 4.35 4.30 1u0pA2 LEU 22 HB2 0.01 0.14 -0.08 -0.04 1.64 1.67 1u0pA2 LEU 22 HB3 0.03 -0.07 -0.25 -0.04 1.64 1.31 1u0pA2 LEU 22 HG 0.20 0.03 -0.04 -0.04 1.64 1.79 1u0pA2 LEU 22 HD13 0.29 -0.00 -0.15 -0.04 0.93 1.03 1u0pA2 LEU 22 HD23 0.08 0.03 0.09 -0.04 0.89 1.04 1u0pA2 LEU 23 H -0.06 0.93 0.39 -0.55 8.37 9.08 1u0pA2 LEU 23 HA -0.01 0.11 0.50 -0.75 4.35 4.19 1u0pA2 LEU 23 HB2 -0.10 -0.04 0.22 -0.04 1.64 1.69 1u0pA2 LEU 23 HB3 -0.06 -0.18 0.22 -0.04 1.64 1.58 1u0pA2 LEU 23 HG 0.01 0.16 0.10 -0.04 1.64 1.88 1u0pA2 LEU 23 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1u0pA2 LEU 23 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1u0pA2 SER 24 H -0.06 0.09 0.07 -0.55 8.46 8.02 1u0pA2 SER 24 HA -0.11 0.23 0.52 -0.75 4.49 4.38 1u0pA2 SER 24 HB2 -0.03 -0.08 -0.07 -0.04 3.95 3.73 1u0pA2 SER 24 HB3 -0.04 0.02 0.22 -0.04 3.93 4.10 1u0pA2 THR 25 H -0.17 0.07 0.06 -0.55 8.28 7.70 1u0pA2 THR 25 HA -0.01 0.12 0.65 -0.75 4.39 4.40 1u0pA2 THR 25 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1u0pA2 THR 25 HG23 -0.23 0.06 0.12 -0.04 1.22 1.12 1u0pA2 PHE 26 H -0.22 0.01 0.10 -0.55 8.34 7.68 1u0pA2 PHE 26 HA -0.01 0.16 0.61 -0.75 4.62 4.62 1u0pA2 PHE 26 HB2 -0.01 -0.15 0.18 -0.04 3.15 3.12 1u0pA2 PHE 26 HB3 -0.01 -0.01 0.09 -0.04 3.06 3.09 1u0pA2 PHE 26 HD2 -0.01 -0.13 -0.02 -0.04 7.28 7.08 1u0pA2 PHE 26 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 1u0pA2 PHE 26 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.20 1u0pA2 LEU 27 H 0.37 0.03 0.04 -0.55 8.37 8.27 1u0pA2 LEU 27 HA 0.00 0.23 0.37 -0.75 4.35 4.20 1u0pA2 LEU 27 HB2 0.15 -0.01 0.08 -0.04 1.64 1.82 1u0pA2 LEU 27 HB3 0.06 0.03 0.05 -0.04 1.64 1.74 1u0pA2 LEU 27 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 1u0pA2 LEU 27 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1u0pA2 LEU 27 HG 0.05 0.02 0.00 -0.04 1.64 1.67