============================================================================= 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 -4.079 -16.001 -5.980 -99.200 -91.000 TYR 13 0.840 0.639 -3.274 4.098 -99.200 -91.000 TRP 20 1.040 7.174 -5.157 5.489 -99.200 -91.000 TRP6 20 1.020 7.684 -3.897 3.578 -99.200 -91.000 PHE 26 1.000 0.044 16.635 4.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0pA3 GLY 1 HA2 0.04 -0.04 0.15 -0.51 4.01 3.65 1u0pA3 GLY 1 HA3 0.03 -0.03 0.18 -0.51 4.01 3.68 1u0pA3 TYR 2 H 0.13 0.14 0.06 -0.55 8.29 8.06 1u0pA3 TYR 2 HA -0.01 0.13 0.84 -0.75 4.56 4.78 1u0pA3 TYR 2 HB2 -0.01 0.02 0.01 -0.04 3.06 3.04 1u0pA3 TYR 2 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.02 1u0pA3 TYR 2 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.05 1u0pA3 TYR 2 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 1u0pA3 ILE 3 H -0.22 0.17 0.10 -0.55 8.25 7.75 1u0pA3 ILE 3 HA -0.15 0.11 0.53 -0.75 4.18 3.92 1u0pA3 ILE 3 HB -0.19 -0.02 0.12 -0.04 1.89 1.76 1u0pA3 ILE 3 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.40 1u0pA3 ILE 3 HG13 -0.07 0.02 -0.06 -0.04 1.21 1.07 1u0pA3 ILE 3 HG23 -0.09 0.01 0.01 -0.04 0.93 0.82 1u0pA3 ILE 3 HD13 -0.07 0.03 0.12 -0.04 0.88 0.92 1u0pA3 PRO 4 HA -0.21 0.01 0.33 -0.51 4.44 4.05 1u0pA3 PRO 4 HB2 -0.07 0.00 -0.09 -0.04 2.28 2.08 1u0pA3 PRO 4 HB3 -0.05 0.02 0.05 -0.04 2.02 1.99 1u0pA3 PRO 4 HG2 -0.04 0.00 0.07 -0.04 2.03 2.02 1u0pA3 PRO 4 HG3 -0.04 0.06 0.09 -0.04 2.03 2.11 1u0pA3 PRO 4 HD2 -0.09 0.03 0.21 -0.04 3.68 3.78 1u0pA3 PRO 4 HD3 -0.10 0.43 0.43 -0.04 3.65 4.36 1u0pA3 GLU 5 H -0.09 0.10 0.10 -0.55 8.60 8.18 1u0pA3 GLU 5 HA -0.08 0.08 0.52 -0.75 4.29 4.05 1u0pA3 GLU 5 HB2 -0.04 -0.03 0.20 -0.04 2.09 2.18 1u0pA3 GLU 5 HB3 -0.04 0.07 0.07 -0.04 1.99 2.05 1u0pA3 GLU 5 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 1u0pA3 GLU 5 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 1u0pA3 ALA 6 H -0.06 0.30 0.26 -0.55 8.40 8.35 1u0pA3 ALA 6 HA -0.04 0.04 0.37 -0.75 4.34 3.97 1u0pA3 ALA 6 HB3 -0.04 0.00 0.05 -0.04 1.41 1.39 1u0pA3 PRO 7 HA -0.01 -0.00 0.36 -0.51 4.44 4.27 1u0pA3 PRO 7 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1u0pA3 PRO 7 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1u0pA3 PRO 7 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1u0pA3 PRO 7 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1u0pA3 PRO 7 HD2 -0.04 -0.01 -0.01 -0.04 3.68 3.58 1u0pA3 PRO 7 HD3 -0.04 0.09 0.18 -0.04 3.65 3.84 1u0pA3 ARG 8 H -0.01 0.16 0.33 -0.55 8.46 8.38 1u0pA3 ARG 8 HA -0.02 0.18 0.96 -0.75 4.34 4.70 1u0pA3 ARG 8 HB2 -0.02 0.24 -0.00 -0.04 1.90 2.07 1u0pA3 ARG 8 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.80 1u0pA3 ARG 8 HG2 -0.02 -0.12 0.06 -0.04 1.67 1.55 1u0pA3 ARG 8 HG3 -0.03 -0.11 0.21 -0.04 1.67 1.70 1u0pA3 ARG 8 HD2 -0.03 0.13 0.01 -0.04 3.22 3.28 1u0pA3 ARG 8 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1u0pA3 ASP 9 H -0.00 0.07 0.22 -0.55 8.40 8.14 1u0pA3 ASP 9 HA 0.01 0.24 0.74 -0.75 4.63 4.87 1u0pA3 ASP 9 HB2 0.02 0.06 -0.30 -0.04 2.71 2.45 1u0pA3 ASP 9 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 1u0pA3 GLY 10 H -0.01 0.03 0.14 -0.55 8.43 8.05 1u0pA3 GLY 10 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 1u0pA3 GLY 10 HA3 0.01 0.12 0.39 -0.51 4.01 4.01 1u0pA3 GLN 11 H 0.02 -0.15 -0.64 -0.55 8.47 7.16 1u0pA3 GLN 11 HA 0.06 0.17 0.55 -0.75 4.36 4.39 1u0pA3 GLN 11 HB2 0.13 -0.06 -0.02 -0.04 2.15 2.16 1u0pA3 GLN 11 HB3 0.17 -0.00 -0.10 -0.04 2.02 2.05 1u0pA3 GLN 11 HG2 0.06 0.09 -0.13 -0.04 2.40 2.37 1u0pA3 GLN 11 HG3 0.05 0.02 -0.13 -0.04 2.39 2.29 1u0pA3 GLN 11 HE21 0.13 -0.05 -0.07 -0.04 6.97 6.95 1u0pA3 GLN 11 HE22 0.06 -0.00 -0.04 -0.04 7.69 7.66 1u0pA3 ALA 12 H 0.08 0.20 0.14 -0.55 8.40 8.27 1u0pA3 ALA 12 HA -0.15 0.17 0.93 -0.75 4.34 4.54 1u0pA3 ALA 12 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1u0pA3 TYR 13 H -0.22 0.19 0.11 -0.55 8.29 7.81 1u0pA3 TYR 13 HA 0.12 0.21 0.50 -0.75 4.56 4.63 1u0pA3 TYR 13 HB2 -0.14 0.00 -0.04 -0.04 3.06 2.84 1u0pA3 TYR 13 HB3 0.19 -0.01 -0.18 -0.04 2.98 2.94 1u0pA3 TYR 13 HD2 -0.23 -0.06 -0.28 -0.04 7.15 6.54 1u0pA3 TYR 13 HE2 -0.10 0.01 -0.11 -0.04 6.85 6.61 1u0pA3 VAL 14 H 0.33 1.00 0.49 -0.55 8.24 9.51 1u0pA3 VAL 14 HA 0.37 0.17 0.90 -0.75 4.13 4.82 1u0pA3 VAL 14 HB 0.10 -0.03 -0.13 -0.04 2.12 2.03 1u0pA3 VAL 14 HG13 0.09 0.01 0.03 -0.04 0.97 1.06 1u0pA3 VAL 14 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 1u0pA3 ARG 15 H 0.05 0.17 0.10 -0.55 8.46 8.22 1u0pA3 ARG 15 HA -0.44 0.34 0.92 -0.75 4.34 4.40 1u0pA3 ARG 15 HB2 -0.62 -0.02 0.07 -0.04 1.90 1.30 1u0pA3 ARG 15 HB3 -0.44 -0.04 0.08 -0.04 1.80 1.36 1u0pA3 ARG 15 HG2 -1.26 0.07 -0.46 -0.04 1.67 -0.02 1u0pA3 ARG 15 HG3 -3.88 -0.02 -0.21 -0.04 1.67 -2.48 1u0pA3 ARG 15 HD2 -0.59 -0.02 -0.07 -0.04 3.22 2.50 1u0pA3 ARG 15 HD3 -0.51 -0.04 -0.16 -0.04 3.22 2.46 1u0pA3 LYS 16 H -0.10 0.71 0.31 -0.55 8.42 8.79 1u0pA3 LYS 16 HA -0.07 0.11 0.97 -0.75 4.32 4.58 1u0pA3 LYS 16 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.86 1u0pA3 LYS 16 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.74 1u0pA3 LYS 16 HG2 0.03 0.05 -0.23 -0.04 1.46 1.26 1u0pA3 LYS 16 HG3 0.03 0.02 -0.09 -0.04 1.46 1.38 1u0pA3 LYS 16 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.57 1u0pA3 LYS 16 HD3 0.01 -0.07 -0.45 -0.04 1.68 1.13 1u0pA3 LYS 16 HE2 0.03 0.01 -0.07 -0.04 2.99 2.91 1u0pA3 LYS 16 HE3 0.04 0.01 -0.09 -0.04 2.99 2.92 1u0pA3 ASP 17 H -0.06 0.20 0.17 -0.55 8.40 8.16 1u0pA3 ASP 17 HA -0.05 0.05 0.33 -0.75 4.63 4.21 1u0pA3 ASP 17 HB2 -0.03 -0.02 -0.03 -0.04 2.71 2.59 1u0pA3 ASP 17 HB3 -0.04 0.18 -0.08 -0.04 2.70 2.72 1u0pA3 GLY 18 H -0.13 0.06 -0.53 -0.55 8.43 7.28 1u0pA3 GLY 18 HA2 -0.19 -0.01 0.17 -0.51 4.01 3.48 1u0pA3 GLY 18 HA3 -0.11 0.11 0.45 -0.51 4.01 3.95 1u0pA3 GLU 19 H -0.16 0.65 -0.53 -0.55 8.60 8.01 1u0pA3 GLU 19 HA -0.22 0.16 0.93 -0.75 4.29 4.42 1u0pA3 GLU 19 HB2 -0.05 0.08 -0.03 -0.04 2.09 2.05 1u0pA3 GLU 19 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1u0pA3 GLU 19 HG2 -0.06 0.05 -0.21 -0.04 2.34 2.08 1u0pA3 GLU 19 HG3 -0.06 0.15 -0.21 -0.04 2.34 2.17 1u0pA3 TRP 20 H 0.05 0.14 0.14 -0.55 7.97 7.76 1u0pA3 TRP 20 HA 0.02 0.25 0.75 -0.75 4.62 4.89 1u0pA3 TRP 20 HB2 -0.05 -0.01 0.15 -0.04 3.23 3.27 1u0pA3 TRP 20 HB3 -0.04 -0.01 -0.08 -0.04 3.23 3.06 1u0pA3 TRP 20 HD1 0.01 0.01 0.01 -0.04 7.22 7.20 1u0pA3 TRP 20 HE1 0.03 0.01 -0.05 -0.04 10.20 10.16 1u0pA3 TRP 20 HE3 0.11 0.08 -0.52 -0.04 7.59 7.21 1u0pA3 TRP 20 HZ2 0.04 0.00 -0.06 -0.04 7.44 7.38 1u0pA3 TRP 20 HZ3 0.06 0.02 -0.22 -0.04 7.13 6.96 1u0pA3 TRP 20 HH2 0.04 0.00 -0.06 -0.04 7.19 7.13 1u0pA3 VAL 21 H 0.29 0.87 0.47 -0.55 8.24 9.31 1u0pA3 VAL 21 HA 0.06 0.14 0.88 -0.75 4.13 4.45 1u0pA3 VAL 21 HB 0.07 0.02 -0.08 -0.04 2.12 2.09 1u0pA3 VAL 21 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 1u0pA3 VAL 21 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1u0pA3 LEU 22 H 0.04 0.15 0.15 -0.55 8.37 8.16 1u0pA3 LEU 22 HA 0.23 0.32 0.94 -0.75 4.35 5.09 1u0pA3 LEU 22 HB2 0.14 0.14 -0.08 -0.04 1.64 1.80 1u0pA3 LEU 22 HB3 0.40 -0.11 -0.36 -0.04 1.64 1.52 1u0pA3 LEU 22 HG 0.06 0.01 -0.09 -0.04 1.64 1.58 1u0pA3 LEU 22 HD13 -0.38 0.00 -0.19 -0.04 0.93 0.33 1u0pA3 LEU 22 HD23 0.01 0.03 0.08 -0.04 0.89 0.96 1u0pA3 LEU 23 H 0.13 0.89 0.43 -0.55 8.37 9.27 1u0pA3 LEU 23 HA 0.07 -0.02 0.36 -0.75 4.35 4.00 1u0pA3 LEU 23 HB2 0.06 -0.07 0.21 -0.04 1.64 1.80 1u0pA3 LEU 23 HB3 0.04 0.07 0.21 -0.04 1.64 1.92 1u0pA3 LEU 23 HG 0.08 0.05 0.08 -0.04 1.64 1.81 1u0pA3 LEU 23 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1u0pA3 LEU 23 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1u0pA3 SER 24 H 0.05 0.45 0.05 -0.55 8.46 8.46 1u0pA3 SER 24 HA 0.05 0.17 0.59 -0.75 4.49 4.55 1u0pA3 SER 24 HB2 0.06 -0.03 -0.19 -0.04 3.95 3.75 1u0pA3 SER 24 HB3 0.07 -0.22 0.11 -0.04 3.93 3.85 1u0pA3 THR 25 H 0.06 0.05 0.12 -0.55 8.28 7.96 1u0pA3 THR 25 HA 0.04 0.17 0.52 -0.75 4.39 4.37 1u0pA3 THR 25 HB 0.10 -0.11 0.15 -0.04 4.32 4.42 1u0pA3 THR 25 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1u0pA3 PHE 26 H 0.19 -0.06 0.06 -0.55 8.34 7.98 1u0pA3 PHE 26 HA 0.01 0.19 0.67 -0.75 4.62 4.74 1u0pA3 PHE 26 HB2 0.01 -0.01 0.08 -0.04 3.15 3.19 1u0pA3 PHE 26 HB3 0.01 -0.12 0.13 -0.04 3.06 3.04 1u0pA3 PHE 26 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 1u0pA3 PHE 26 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1u0pA3 PHE 26 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1u0pA3 LEU 27 H 0.24 -0.06 -0.04 -0.55 8.37 7.96 1u0pA3 LEU 27 HA 0.09 0.24 0.42 -0.75 4.35 4.34 1u0pA3 LEU 27 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 1u0pA3 LEU 27 HB3 0.20 0.01 0.01 -0.04 1.64 1.82 1u0pA3 LEU 27 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1u0pA3 LEU 27 HD23 0.10 -0.01 0.03 -0.04 0.89 0.98 1u0pA3 LEU 27 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63