============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 9.779 4.476 1.980 -99.200 -91.000 PHE 11 1.000 -4.045 -0.606 3.670 -99.200 -91.000 PHE 19 1.000 -10.543 -2.294 4.324 -99.200 -91.000 PHE 30 1.000 9.564 -11.102 -1.170 -99.200 -91.000 TRP 38 1.040 -9.248 7.468 -0.081 -99.200 -91.000 TRP6 38 1.020 -8.321 7.258 2.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A2 SER 1 HA -0.10 -0.11 0.22 -0.75 4.49 3.75 1ut3A2 SER 1 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 1ut3A2 SER 1 HB3 -0.05 0.02 0.02 -0.04 3.93 3.89 1ut3A2 PHE 2 H -0.31 0.10 0.13 -0.55 8.34 7.71 1ut3A2 PHE 2 HA -0.00 0.22 0.71 -0.75 4.62 4.80 1ut3A2 PHE 2 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 1ut3A2 PHE 2 HB3 0.01 0.21 0.17 -0.04 3.06 3.40 1ut3A2 PHE 2 HD2 0.01 0.14 -0.06 -0.04 7.28 7.33 1ut3A2 PHE 2 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1ut3A2 PHE 2 HZ 0.01 0.00 0.03 -0.04 7.32 7.32 1ut3A2 GLY 3 H -0.84 0.09 0.07 -0.55 8.43 7.21 1ut3A2 GLY 3 HA2 -0.24 0.08 0.30 -0.51 4.01 3.64 1ut3A2 GLY 3 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 1ut3A2 LEU 4 H -0.11 0.10 -0.27 -0.55 8.37 7.54 1ut3A2 LEU 4 HA -0.01 0.09 0.37 -0.75 4.35 4.04 1ut3A2 LEU 4 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.56 1ut3A2 LEU 4 HB3 -0.03 0.08 -0.07 -0.04 1.64 1.58 1ut3A2 LEU 4 HG 0.00 0.03 -0.25 -0.04 1.64 1.38 1ut3A2 LEU 4 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1ut3A2 LEU 4 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.79 1ut3A2 CYS 5 H 0.01 0.14 -0.53 -0.55 8.50 7.57 1ut3A2 CYS 5 HA 0.03 0.05 0.29 -0.75 4.58 4.19 1ut3A2 CYS 5 HB2 0.02 0.16 0.02 -0.04 2.97 3.13 1ut3A2 CYS 5 HB3 0.06 0.11 0.05 -0.04 2.97 3.15 1ut3A2 ARG 6 H 0.08 0.59 -0.20 -0.55 8.46 8.38 1ut3A2 ARG 6 HA 0.10 0.09 0.41 -0.75 4.34 4.19 1ut3A2 ARG 6 HB2 0.10 0.10 0.13 -0.04 1.90 2.19 1ut3A2 ARG 6 HB3 0.09 -0.04 0.03 -0.04 1.80 1.85 1ut3A2 ARG 6 HG2 0.20 0.44 0.02 -0.04 1.67 2.29 1ut3A2 ARG 6 HG3 0.19 -0.09 -0.03 -0.04 1.67 1.70 1ut3A2 ARG 6 HD2 0.10 -0.04 0.02 -0.04 3.22 3.26 1ut3A2 ARG 6 HD3 0.10 0.12 -0.00 -0.04 3.22 3.40 1ut3A2 LEU 7 H 0.05 0.38 -0.27 -0.55 8.37 7.98 1ut3A2 LEU 7 HA 0.05 0.03 0.42 -0.75 4.35 4.10 1ut3A2 LEU 7 HB2 0.03 0.17 0.12 -0.04 1.64 1.91 1ut3A2 LEU 7 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1ut3A2 LEU 7 HG 0.03 0.28 0.12 -0.04 1.64 2.03 1ut3A2 LEU 7 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1ut3A2 LEU 7 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1ut3A2 ARG 8 H 0.07 0.32 -0.40 -0.55 8.46 7.90 1ut3A2 ARG 8 HA 0.12 0.09 0.56 -0.75 4.34 4.36 1ut3A2 ARG 8 HB2 0.06 0.05 0.06 -0.04 1.90 2.04 1ut3A2 ARG 8 HB3 0.08 0.00 0.04 -0.04 1.80 1.89 1ut3A2 ARG 8 HG2 0.16 -0.03 0.08 -0.04 1.67 1.84 1ut3A2 ARG 8 HG3 0.13 0.00 0.07 -0.04 1.67 1.83 1ut3A2 ARG 8 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1ut3A2 ARG 8 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.23 1ut3A2 ARG 9 H 0.13 0.31 -0.84 -0.55 8.46 7.51 1ut3A2 ARG 9 HA 0.18 0.08 0.28 -0.75 4.34 4.13 1ut3A2 ARG 9 HB2 0.57 0.12 -0.26 -0.04 1.90 2.29 1ut3A2 ARG 9 HB3 0.64 -0.11 0.27 -0.04 1.80 2.56 1ut3A2 ARG 9 HG2 0.18 -0.06 -0.00 -0.04 1.67 1.74 1ut3A2 ARG 9 HG3 0.20 -0.04 0.04 -0.04 1.67 1.83 1ut3A2 ARG 9 HD2 0.13 0.19 -0.04 -0.04 3.22 3.46 1ut3A2 ARG 9 HD3 0.10 0.01 -0.09 -0.04 3.22 3.20 1ut3A2 GLY 10 H 0.10 0.56 -0.09 -0.55 8.43 8.45 1ut3A2 GLY 10 HA2 -0.04 -0.07 -0.02 -0.51 4.01 3.37 1ut3A2 GLY 10 HA3 -0.05 0.16 0.74 -0.51 4.01 4.34 1ut3A2 PHE 11 H -0.27 0.54 0.23 -0.55 8.34 8.29 1ut3A2 PHE 11 HA 0.01 0.13 0.76 -0.75 4.62 4.77 1ut3A2 PHE 11 HB2 -0.02 0.00 -0.05 -0.04 3.15 3.04 1ut3A2 PHE 11 HB3 -0.03 0.05 -0.00 -0.04 3.06 3.04 1ut3A2 PHE 11 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.10 1ut3A2 PHE 11 HE2 -0.02 -0.08 -0.12 -0.04 7.38 7.11 1ut3A2 PHE 11 HZ 0.12 -0.00 -0.16 -0.04 7.32 7.24 1ut3A2 CYS 12 H 0.11 0.17 0.12 -0.55 8.50 8.35 1ut3A2 CYS 12 HA -0.01 0.22 0.77 -0.75 4.58 4.81 1ut3A2 CYS 12 HB2 0.04 -0.04 0.16 -0.04 2.97 3.09 1ut3A2 CYS 12 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.88 1ut3A2 ALA 13 H -0.01 0.29 0.06 -0.55 8.40 8.19 1ut3A2 ALA 13 HA 0.12 0.14 0.81 -0.75 4.34 4.66 1ut3A2 ALA 13 HB3 0.15 0.05 -0.18 -0.04 1.41 1.39 1ut3A2 ARG 14 H 0.06 0.21 0.11 -0.55 8.46 8.29 1ut3A2 ARG 14 HA 0.06 -0.08 0.50 -0.75 4.34 4.07 1ut3A2 ARG 14 HB2 0.04 0.04 0.19 -0.04 1.90 2.13 1ut3A2 ARG 14 HB3 0.05 0.00 0.01 -0.04 1.80 1.82 1ut3A2 ARG 14 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 1ut3A2 ARG 14 HG3 0.04 0.05 0.08 -0.04 1.67 1.79 1ut3A2 ARG 14 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1ut3A2 ARG 14 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1ut3A2 GLY 15 H 0.08 0.15 0.10 -0.55 8.43 8.21 1ut3A2 GLY 15 HA2 0.07 0.07 0.47 -0.51 4.01 4.11 1ut3A2 GLY 15 HA3 0.06 0.13 0.42 -0.51 4.01 4.11 1ut3A2 ARG 16 H 0.05 0.63 -0.26 -0.55 8.46 8.33 1ut3A2 ARG 16 HA 0.02 0.12 0.68 -0.75 4.34 4.41 1ut3A2 ARG 16 HB2 0.03 -0.02 -0.06 -0.04 1.90 1.81 1ut3A2 ARG 16 HB3 0.03 0.07 -0.07 -0.04 1.80 1.78 1ut3A2 ARG 16 HG2 0.01 0.04 -0.50 -0.04 1.67 1.18 1ut3A2 ARG 16 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.53 1ut3A2 ARG 16 HD2 -0.00 0.07 0.19 -0.04 3.22 3.44 1ut3A2 ARG 16 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1ut3A2 CYS 17 H 0.04 0.18 0.10 -0.55 8.50 8.27 1ut3A2 CYS 17 HA 0.19 0.00 0.52 -0.75 4.58 4.54 1ut3A2 CYS 17 HB2 0.10 0.12 0.23 -0.04 2.97 3.38 1ut3A2 CYS 17 HB3 0.28 -0.01 0.07 -0.04 2.97 3.27 1ut3A2 ARG 18 H 0.19 0.15 0.12 -0.55 8.46 8.36 1ut3A2 ARG 18 HA 0.09 0.17 0.65 -0.75 4.34 4.49 1ut3A2 ARG 18 HB2 0.06 -0.02 0.17 -0.04 1.90 2.08 1ut3A2 ARG 18 HB3 0.06 0.00 0.19 -0.04 1.80 2.02 1ut3A2 ARG 18 HG2 0.07 0.07 0.03 -0.04 1.67 1.80 1ut3A2 ARG 18 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1ut3A2 ARG 18 HD2 0.06 0.05 -0.31 -0.04 3.22 2.97 1ut3A2 ARG 18 HD3 0.04 -0.00 -0.07 -0.04 3.22 3.15 1ut3A2 PHE 19 H 0.19 0.44 -0.83 -0.55 8.34 7.59 1ut3A2 PHE 19 HA 0.01 0.12 0.39 -0.75 4.62 4.38 1ut3A2 PHE 19 HB2 -0.07 0.14 -0.28 -0.04 3.15 2.89 1ut3A2 PHE 19 HB3 0.11 -0.07 -0.18 -0.04 3.06 2.87 1ut3A2 PHE 19 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 1ut3A2 PHE 19 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.24 1ut3A2 PHE 19 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 1ut3A2 PRO 20 HA -0.13 0.09 0.34 -0.51 4.44 4.22 1ut3A2 PRO 20 HB2 -0.36 0.01 0.23 -0.04 2.28 2.12 1ut3A2 PRO 20 HB3 -0.19 0.04 0.13 -0.04 2.02 1.95 1ut3A2 PRO 20 HG2 -0.46 0.04 0.08 -0.04 2.03 1.65 1ut3A2 PRO 20 HG3 -0.26 0.05 0.05 -0.04 2.03 1.83 1ut3A2 PRO 20 HD2 -2.26 0.11 0.10 -0.04 3.68 1.60 1ut3A2 PRO 20 HD3 -0.52 0.13 0.14 -0.04 3.65 3.36 1ut3A2 SER 21 H 0.06 0.83 0.28 -0.55 8.46 9.08 1ut3A2 SER 21 HA -0.02 0.11 0.92 -0.75 4.49 4.74 1ut3A2 SER 21 HB2 0.31 -0.04 -0.13 -0.04 3.95 4.04 1ut3A2 SER 21 HB3 -0.01 0.14 -0.45 -0.04 3.93 3.57 1ut3A2 ILE 22 H -0.07 0.18 0.15 -0.55 8.25 7.96 1ut3A2 ILE 22 HA -0.06 0.14 0.63 -0.75 4.18 4.14 1ut3A2 ILE 22 HB -0.05 0.09 -0.01 -0.04 1.89 1.88 1ut3A2 ILE 22 HG12 -0.07 -0.00 0.13 -0.04 1.49 1.51 1ut3A2 ILE 22 HG13 -0.07 -0.04 -0.04 -0.04 1.21 1.02 1ut3A2 ILE 22 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.84 1ut3A2 ILE 22 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 1ut3A2 PRO 23 HA -0.14 0.16 0.66 -0.51 4.44 4.61 1ut3A2 PRO 23 HB2 -0.06 0.01 -0.07 -0.04 2.28 2.12 1ut3A2 PRO 23 HB3 -0.09 -0.07 -0.09 -0.04 2.02 1.72 1ut3A2 PRO 23 HG2 -0.05 0.05 0.12 -0.04 2.03 2.12 1ut3A2 PRO 23 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 1ut3A2 PRO 23 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 1ut3A2 PRO 23 HD3 -0.06 0.20 0.29 -0.04 3.65 4.04 1ut3A2 ILE 24 H -0.09 0.30 0.38 -0.55 8.25 8.29 1ut3A2 ILE 24 HA -0.04 0.10 0.56 -0.75 4.18 4.04 1ut3A2 ILE 24 HB -0.02 -0.02 0.03 -0.04 1.89 1.85 1ut3A2 ILE 24 HG12 -0.07 0.02 0.11 -0.04 1.49 1.52 1ut3A2 ILE 24 HG13 -0.03 0.06 -0.04 -0.04 1.21 1.15 1ut3A2 ILE 24 HG23 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1ut3A2 ILE 24 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1ut3A2 GLY 25 H -0.04 0.27 0.07 -0.55 8.43 8.18 1ut3A2 GLY 25 HA2 -0.01 0.12 0.26 -0.51 4.01 3.87 1ut3A2 GLY 25 HA3 -0.02 0.08 0.48 -0.51 4.01 4.04 1ut3A2 ARG 26 H -0.00 0.15 0.09 -0.55 8.46 8.14 1ut3A2 ARG 26 HA 0.01 -0.14 0.52 -0.75 4.34 3.98 1ut3A2 ARG 26 HB2 0.03 0.03 0.07 -0.04 1.90 1.98 1ut3A2 ARG 26 HB3 0.03 0.16 -0.06 -0.04 1.80 1.90 1ut3A2 ARG 26 HG2 -0.01 -0.06 -0.06 -0.04 1.67 1.50 1ut3A2 ARG 26 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.64 1ut3A2 ARG 26 HD2 -0.02 0.12 -0.07 -0.04 3.22 3.21 1ut3A2 ARG 26 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 1ut3A2 CYS 27 H 0.04 0.23 0.13 -0.55 8.50 8.36 1ut3A2 CYS 27 HA 0.18 0.05 0.32 -0.75 4.58 4.38 1ut3A2 CYS 27 HB2 0.04 0.06 -0.34 -0.04 2.97 2.70 1ut3A2 CYS 27 HB3 0.04 -0.03 -0.26 -0.04 2.97 2.67 1ut3A2 SER 28 H 0.07 0.56 -0.08 -0.55 8.46 8.46 1ut3A2 SER 28 HA 0.11 0.18 0.55 -0.75 4.49 4.58 1ut3A2 SER 28 HB2 0.01 0.11 -0.20 -0.04 3.95 3.84 1ut3A2 SER 28 HB3 0.06 -0.22 0.12 -0.04 3.93 3.85 1ut3A2 ARG 29 H 0.11 0.04 0.14 -0.55 8.46 8.20 1ut3A2 ARG 29 HA 0.10 0.24 0.69 -0.75 4.34 4.62 1ut3A2 ARG 29 HB2 0.28 0.07 0.03 -0.04 1.90 2.24 1ut3A2 ARG 29 HB3 0.13 0.04 0.07 -0.04 1.80 2.00 1ut3A2 ARG 29 HG2 0.09 -0.04 0.17 -0.04 1.67 1.85 1ut3A2 ARG 29 HG3 0.31 -0.07 0.12 -0.04 1.67 1.98 1ut3A2 ARG 29 HD2 -0.07 0.00 0.03 -0.04 3.22 3.14 1ut3A2 ARG 29 HD3 0.13 0.04 0.01 -0.04 3.22 3.36 1ut3A2 PHE 30 H 0.30 -0.09 0.13 -0.55 8.34 8.13 1ut3A2 PHE 30 HA 0.00 0.30 0.84 -0.75 4.62 5.01 1ut3A2 PHE 30 HB2 0.00 -0.07 0.11 -0.04 3.15 3.15 1ut3A2 PHE 30 HB3 0.00 0.01 0.02 -0.04 3.06 3.05 1ut3A2 PHE 30 HD2 0.00 -0.11 -0.16 -0.04 7.28 6.97 1ut3A2 PHE 30 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1ut3A2 PHE 30 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1ut3A2 VAL 31 H 0.15 -0.12 0.04 -0.55 8.24 7.76 1ut3A2 VAL 31 HA 0.07 -0.11 0.61 -0.75 4.13 3.95 1ut3A2 VAL 31 HB 0.04 -0.09 0.01 -0.04 2.12 2.04 1ut3A2 VAL 31 HG13 0.03 0.05 -0.44 -0.04 0.97 0.57 1ut3A2 VAL 31 HG23 0.04 -0.01 0.01 -0.04 0.95 0.94 1ut3A2 GLN 32 H 0.03 0.55 0.30 -0.55 8.47 8.80 1ut3A2 GLN 32 HA 0.00 0.04 0.72 -0.75 4.36 4.36 1ut3A2 GLN 32 HB2 -0.03 -0.02 -0.08 -0.04 2.15 1.98 1ut3A2 GLN 32 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 1ut3A2 GLN 32 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 1ut3A2 GLN 32 HG3 -0.02 0.05 -0.04 -0.04 2.39 2.34 1ut3A2 GLN 32 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 1ut3A2 GLN 32 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 1ut3A2 CYS 33 H -0.06 0.29 0.04 -0.55 8.50 8.22 1ut3A2 CYS 33 HA -0.12 0.15 0.75 -0.75 4.58 4.60 1ut3A2 CYS 33 HB2 0.01 -0.06 -0.32 -0.04 2.97 2.56 1ut3A2 CYS 33 HB3 -0.03 0.09 0.07 -0.04 2.97 3.05 1ut3A2 CYS 34 H -0.53 0.61 0.15 -0.55 8.50 8.19 1ut3A2 CYS 34 HA -0.28 0.09 0.61 -0.75 4.58 4.24 1ut3A2 CYS 34 HB2 -1.53 -0.05 -0.07 -0.04 2.97 1.28 1ut3A2 CYS 34 HB3 -0.32 0.22 -0.37 -0.04 2.97 2.46 1ut3A2 ARG 35 H -0.21 0.64 0.29 -0.55 8.46 8.62 1ut3A2 ARG 35 HA -0.22 0.14 0.80 -0.75 4.34 4.31 1ut3A2 ARG 35 HB2 -0.08 -0.04 0.00 -0.04 1.90 1.74 1ut3A2 ARG 35 HB3 -0.11 0.01 0.12 -0.04 1.80 1.79 1ut3A2 ARG 35 HG2 -0.20 0.15 -0.26 -0.04 1.67 1.32 1ut3A2 ARG 35 HG3 -0.02 0.16 0.00 -0.04 1.67 1.77 1ut3A2 ARG 35 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1ut3A2 ARG 35 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1ut3A2 ARG 36 H -0.57 0.27 0.17 -0.55 8.46 7.77 1ut3A2 ARG 36 HA -0.23 0.02 0.44 -0.75 4.34 3.83 1ut3A2 ARG 36 HB2 -0.82 0.08 0.15 -0.04 1.90 1.26 1ut3A2 ARG 36 HB3 -2.86 -0.00 0.14 -0.04 1.80 -0.96 1ut3A2 ARG 36 HG2 -0.21 0.02 -0.03 -0.04 1.67 1.42 1ut3A2 ARG 36 HG3 -0.25 -0.03 -0.12 -0.04 1.67 1.24 1ut3A2 ARG 36 HD2 0.31 0.02 -0.05 -0.04 3.22 3.45 1ut3A2 ARG 36 HD3 0.17 -0.01 -0.04 -0.04 3.22 3.29 1ut3A2 VAL 37 H -0.15 0.19 0.19 -0.55 8.24 7.91 1ut3A2 VAL 37 HA -0.09 0.14 0.51 -0.75 4.13 3.93 1ut3A2 VAL 37 HB -0.06 -0.01 0.21 -0.04 2.12 2.21 1ut3A2 VAL 37 HG13 -0.02 0.02 0.12 -0.04 0.97 1.04 1ut3A2 VAL 37 HG23 -0.00 -0.00 0.11 -0.04 0.95 1.01 1ut3A2 TRP 38 H -0.47 0.47 -0.81 -0.55 7.97 6.60 1ut3A2 TRP 38 HA 0.05 0.11 0.29 -0.75 4.62 4.32 1ut3A2 TRP 38 HB2 0.04 0.00 0.04 -0.04 3.23 3.27 1ut3A2 TRP 38 HB3 0.06 -0.03 -0.03 -0.04 3.23 3.19 1ut3A2 TRP 38 HD1 0.03 -0.05 0.02 -0.04 7.22 7.18 1ut3A2 TRP 38 HE1 0.03 0.03 0.06 -0.04 10.20 10.28 1ut3A2 TRP 38 HE3 0.06 -0.04 -0.00 -0.04 7.59 7.56 1ut3A2 TRP 38 HZ2 0.05 0.21 0.09 -0.04 7.44 7.74 1ut3A2 TRP 38 HZ3 0.04 -0.03 0.03 -0.04 7.13 7.12 1ut3A2 TRP 38 HH2 0.06 0.03 0.09 -0.04 7.19 7.32