============================================================================= 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 8.502 3.984 2.558 -99.200 -91.000 PHE 11 1.000 -3.619 0.985 4.634 -99.200 -91.000 PHE 19 1.000 -13.082 -7.485 1.409 -99.200 -91.000 PHE 30 1.000 4.913 -10.542 2.320 -99.200 -91.000 TRP 38 1.040 -16.568 3.597 0.730 -99.200 -91.000 TRP6 38 1.020 -17.522 2.386 2.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A4 SER 1 HA 0.04 -0.17 0.20 -0.75 4.49 3.80 1ut3A4 SER 1 HB2 0.05 -0.11 0.13 -0.04 3.95 3.98 1ut3A4 SER 1 HB3 0.07 0.21 0.26 -0.04 3.93 4.43 1ut3A4 PHE 2 H 0.18 0.30 0.16 -0.55 8.34 8.43 1ut3A4 PHE 2 HA -0.02 0.04 0.29 -0.75 4.62 4.18 1ut3A4 PHE 2 HB2 -0.00 0.12 0.28 -0.04 3.15 3.50 1ut3A4 PHE 2 HB3 -0.00 -0.02 0.14 -0.04 3.06 3.14 1ut3A4 PHE 2 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.21 1ut3A4 PHE 2 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1ut3A4 PHE 2 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 1ut3A4 GLY 3 H 0.04 0.13 -0.14 -0.55 8.43 7.92 1ut3A4 GLY 3 HA2 -0.06 0.08 0.27 -0.51 4.01 3.79 1ut3A4 GLY 3 HA3 -0.22 0.08 0.36 -0.51 4.01 3.72 1ut3A4 LEU 4 H -0.03 0.19 -0.26 -0.55 8.37 7.72 1ut3A4 LEU 4 HA -0.05 0.04 0.36 -0.75 4.35 3.95 1ut3A4 LEU 4 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1ut3A4 LEU 4 HB3 -0.02 0.16 0.03 -0.04 1.64 1.77 1ut3A4 LEU 4 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 1ut3A4 LEU 4 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.61 1ut3A4 LEU 4 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1ut3A4 CYS 5 H -0.04 0.43 -0.31 -0.55 8.50 8.03 1ut3A4 CYS 5 HA -0.04 0.02 0.32 -0.75 4.58 4.13 1ut3A4 CYS 5 HB2 0.02 0.02 -0.01 -0.04 2.97 2.96 1ut3A4 CYS 5 HB3 0.04 0.07 0.07 -0.04 2.97 3.11 1ut3A4 ARG 6 H -0.29 0.74 -0.10 -0.55 8.46 8.26 1ut3A4 ARG 6 HA -0.17 0.05 0.44 -0.75 4.34 3.92 1ut3A4 ARG 6 HB2 -0.97 -0.01 0.09 -0.04 1.90 0.96 1ut3A4 ARG 6 HB3 -0.42 0.05 0.15 -0.04 1.80 1.54 1ut3A4 ARG 6 HG2 -0.18 0.01 -0.16 -0.04 1.67 1.30 1ut3A4 ARG 6 HG3 -0.18 -0.01 0.04 -0.04 1.67 1.48 1ut3A4 ARG 6 HD2 -0.40 -0.02 -0.02 -0.04 3.22 2.74 1ut3A4 ARG 6 HD3 -0.34 -0.02 -0.03 -0.04 3.22 2.78 1ut3A4 LEU 7 H -0.14 0.61 -0.08 -0.55 8.37 8.22 1ut3A4 LEU 7 HA -0.07 0.04 0.46 -0.75 4.35 4.03 1ut3A4 LEU 7 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.58 1ut3A4 LEU 7 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.60 1ut3A4 LEU 7 HG -0.06 0.22 0.22 -0.04 1.64 1.98 1ut3A4 LEU 7 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.64 1ut3A4 LEU 7 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.61 1ut3A4 ARG 8 H -0.06 0.41 -0.33 -0.55 8.46 7.93 1ut3A4 ARG 8 HA -0.02 0.09 0.59 -0.75 4.34 4.24 1ut3A4 ARG 8 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.88 1ut3A4 ARG 8 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 1ut3A4 ARG 8 HG2 -0.04 0.16 0.20 -0.04 1.67 1.94 1ut3A4 ARG 8 HG3 -0.03 -0.05 -0.25 -0.04 1.67 1.30 1ut3A4 ARG 8 HD2 -0.03 -0.01 -0.10 -0.04 3.22 3.04 1ut3A4 ARG 8 HD3 -0.04 -0.09 -0.08 -0.04 3.22 2.97 1ut3A4 ARG 9 H -0.04 0.21 -0.71 -0.55 8.46 7.37 1ut3A4 ARG 9 HA -0.01 0.06 0.30 -0.75 4.34 3.93 1ut3A4 ARG 9 HB2 0.01 0.15 0.08 -0.04 1.90 2.09 1ut3A4 ARG 9 HB3 0.02 -0.10 0.17 -0.04 1.80 1.84 1ut3A4 ARG 9 HG2 -0.01 0.02 -0.00 -0.04 1.67 1.63 1ut3A4 ARG 9 HG3 -0.02 0.10 -0.34 -0.04 1.67 1.38 1ut3A4 ARG 9 HD2 0.00 -0.06 0.00 -0.04 3.22 3.12 1ut3A4 ARG 9 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1ut3A4 GLY 10 H -0.02 0.66 0.00 -0.55 8.43 8.53 1ut3A4 GLY 10 HA2 -0.05 -0.03 0.18 -0.51 4.01 3.60 1ut3A4 GLY 10 HA3 0.03 0.10 0.63 -0.51 4.01 4.26 1ut3A4 PHE 11 H 0.07 0.13 0.12 -0.55 8.34 8.11 1ut3A4 PHE 11 HA 0.04 0.10 0.61 -0.75 4.62 4.62 1ut3A4 PHE 11 HB2 0.02 0.01 0.01 -0.04 3.15 3.15 1ut3A4 PHE 11 HB3 0.02 0.03 0.07 -0.04 3.06 3.14 1ut3A4 PHE 11 HD2 0.01 -0.00 -0.14 -0.04 7.28 7.11 1ut3A4 PHE 11 HE2 0.01 -0.07 -0.04 -0.04 7.38 7.24 1ut3A4 PHE 11 HZ 0.02 -0.08 -0.14 -0.04 7.32 7.08 1ut3A4 CYS 12 H 0.16 0.18 0.14 -0.55 8.50 8.43 1ut3A4 CYS 12 HA -0.07 0.12 0.98 -0.75 4.58 4.87 1ut3A4 CYS 12 HB2 0.12 0.06 -0.15 -0.04 2.97 2.96 1ut3A4 CYS 12 HB3 0.07 -0.02 -0.04 -0.04 2.97 2.94 1ut3A4 ALA 13 H -0.02 0.74 0.34 -0.55 8.40 8.91 1ut3A4 ALA 13 HA 0.07 0.13 0.96 -0.75 4.34 4.74 1ut3A4 ALA 13 HB3 0.14 0.03 -0.03 -0.04 1.41 1.50 1ut3A4 ARG 14 H -0.01 0.14 0.13 -0.55 8.46 8.17 1ut3A4 ARG 14 HA -0.22 -0.07 0.38 -0.75 4.34 3.68 1ut3A4 ARG 14 HB2 0.19 0.00 -0.05 -0.04 1.90 2.00 1ut3A4 ARG 14 HB3 0.07 -0.04 0.04 -0.04 1.80 1.83 1ut3A4 ARG 14 HG2 0.04 -0.02 0.14 -0.04 1.67 1.80 1ut3A4 ARG 14 HG3 0.06 0.06 0.06 -0.04 1.67 1.81 1ut3A4 ARG 14 HD2 0.10 0.03 0.01 -0.04 3.22 3.31 1ut3A4 ARG 14 HD3 0.22 -0.00 -0.02 -0.04 3.22 3.38 1ut3A4 GLY 15 H -0.91 0.59 0.20 -0.55 8.43 7.77 1ut3A4 GLY 15 HA2 -0.50 0.14 0.62 -0.51 4.01 3.77 1ut3A4 GLY 15 HA3 -1.01 -0.06 0.44 -0.51 4.01 2.88 1ut3A4 ARG 16 H -0.19 0.08 0.14 -0.55 8.46 7.93 1ut3A4 ARG 16 HA -0.09 -0.03 0.44 -0.75 4.34 3.91 1ut3A4 ARG 16 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 1ut3A4 ARG 16 HB3 -0.03 0.10 0.05 -0.04 1.80 1.88 1ut3A4 ARG 16 HG2 -0.06 -0.00 0.04 -0.04 1.67 1.61 1ut3A4 ARG 16 HG3 -0.05 -0.06 0.14 -0.04 1.67 1.66 1ut3A4 ARG 16 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1ut3A4 ARG 16 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 1ut3A4 CYS 17 H -0.03 0.05 0.20 -0.55 8.50 8.17 1ut3A4 CYS 17 HA 0.03 0.05 0.46 -0.75 4.58 4.37 1ut3A4 CYS 17 HB2 0.04 0.19 -0.03 -0.04 2.97 3.13 1ut3A4 CYS 17 HB3 0.09 -0.11 0.12 -0.04 2.97 3.02 1ut3A4 ARG 18 H 0.09 0.07 0.10 -0.55 8.46 8.17 1ut3A4 ARG 18 HA 0.06 0.16 0.58 -0.75 4.34 4.38 1ut3A4 ARG 18 HB2 0.03 0.08 -0.34 -0.04 1.90 1.63 1ut3A4 ARG 18 HB3 0.05 -0.04 0.19 -0.04 1.80 1.96 1ut3A4 ARG 18 HG2 0.03 0.07 0.09 -0.04 1.67 1.82 1ut3A4 ARG 18 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1ut3A4 ARG 18 HD2 0.04 -0.04 0.06 -0.04 3.22 3.25 1ut3A4 ARG 18 HD3 0.06 0.03 -0.08 -0.04 3.22 3.19 1ut3A4 PHE 19 H 0.12 0.15 -0.03 -0.55 8.34 8.04 1ut3A4 PHE 19 HA -0.00 0.12 0.50 -0.75 4.62 4.48 1ut3A4 PHE 19 HB2 0.00 0.16 -0.04 -0.04 3.15 3.24 1ut3A4 PHE 19 HB3 0.02 -0.06 0.05 -0.04 3.06 3.02 1ut3A4 PHE 19 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1ut3A4 PHE 19 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1ut3A4 PHE 19 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1ut3A4 PRO 20 HA -0.27 0.22 0.64 -0.51 4.44 4.51 1ut3A4 PRO 20 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1ut3A4 PRO 20 HB3 -0.10 0.03 0.06 -0.04 2.02 1.98 1ut3A4 PRO 20 HG2 0.12 0.06 0.01 -0.04 2.03 2.18 1ut3A4 PRO 20 HG3 0.15 0.05 0.05 -0.04 2.03 2.24 1ut3A4 PRO 20 HD2 0.14 0.01 0.24 -0.04 3.68 4.03 1ut3A4 PRO 20 HD3 0.34 0.14 0.17 -0.04 3.65 4.27 1ut3A4 SER 21 H 0.06 0.08 -0.01 -0.55 8.46 8.04 1ut3A4 SER 21 HA 0.04 0.18 0.60 -0.75 4.49 4.56 1ut3A4 SER 21 HB2 0.20 -0.09 -0.21 -0.04 3.95 3.81 1ut3A4 SER 21 HB3 0.03 0.14 -0.71 -0.04 3.93 3.34 1ut3A4 ILE 22 H -0.01 0.51 0.11 -0.55 8.25 8.30 1ut3A4 ILE 22 HA -0.00 0.35 0.87 -0.75 4.18 4.64 1ut3A4 ILE 22 HB -0.01 0.08 -0.04 -0.04 1.89 1.89 1ut3A4 ILE 22 HG12 -0.01 0.03 0.00 -0.04 1.49 1.47 1ut3A4 ILE 22 HG13 -0.02 -0.07 -0.17 -0.04 1.21 0.91 1ut3A4 ILE 22 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.62 1ut3A4 ILE 22 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 1ut3A4 PRO 23 HA -0.08 0.12 0.07 -0.51 4.44 4.05 1ut3A4 PRO 23 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 1ut3A4 PRO 23 HB3 -0.05 -0.08 -0.09 -0.04 2.02 1.75 1ut3A4 PRO 23 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1ut3A4 PRO 23 HG3 -0.04 -0.16 0.10 -0.04 2.03 1.89 1ut3A4 PRO 23 HD2 -0.02 0.10 0.16 -0.04 3.68 3.89 1ut3A4 PRO 23 HD3 -0.01 0.49 0.29 -0.04 3.65 4.38 1ut3A4 ILE 24 H -0.07 0.58 0.51 -0.55 8.25 8.72 1ut3A4 ILE 24 HA -0.02 0.14 0.68 -0.75 4.18 4.22 1ut3A4 ILE 24 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 1ut3A4 ILE 24 HG12 -0.08 0.09 0.21 -0.04 1.49 1.68 1ut3A4 ILE 24 HG13 -0.04 -0.02 0.02 -0.04 1.21 1.13 1ut3A4 ILE 24 HG23 -0.03 0.01 0.03 -0.04 0.93 0.90 1ut3A4 ILE 24 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.75 1ut3A4 GLY 25 H -0.04 0.24 0.17 -0.55 8.43 8.26 1ut3A4 GLY 25 HA2 0.00 0.12 0.24 -0.51 4.01 3.86 1ut3A4 GLY 25 HA3 -0.00 0.21 0.85 -0.51 4.01 4.56 1ut3A4 ARG 26 H 0.02 0.22 0.10 -0.55 8.46 8.25 1ut3A4 ARG 26 HA -0.00 0.07 0.75 -0.75 4.34 4.40 1ut3A4 ARG 26 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 1ut3A4 ARG 26 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 1ut3A4 ARG 26 HG2 0.01 -0.12 -0.35 -0.04 1.67 1.17 1ut3A4 ARG 26 HG3 -0.00 0.24 0.00 -0.04 1.67 1.87 1ut3A4 ARG 26 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1ut3A4 ARG 26 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.00 1ut3A4 CYS 27 H -0.01 0.38 0.25 -0.55 8.50 8.57 1ut3A4 CYS 27 HA 0.09 -0.00 0.66 -0.75 4.58 4.58 1ut3A4 CYS 27 HB2 -0.13 0.01 -0.13 -0.04 2.97 2.68 1ut3A4 CYS 27 HB3 -0.50 -0.01 -0.04 -0.04 2.97 2.39 1ut3A4 SER 28 H -0.05 0.54 0.13 -0.55 8.46 8.54 1ut3A4 SER 28 HA -0.04 0.19 0.50 -0.75 4.49 4.39 1ut3A4 SER 28 HB2 -0.13 0.15 -0.20 -0.04 3.95 3.73 1ut3A4 SER 28 HB3 -0.04 -0.20 0.03 -0.04 3.93 3.69 1ut3A4 ARG 29 H 0.01 0.13 0.13 -0.55 8.46 8.18 1ut3A4 ARG 29 HA 0.04 0.15 0.43 -0.75 4.34 4.21 1ut3A4 ARG 29 HB2 0.03 0.02 0.15 -0.04 1.90 2.05 1ut3A4 ARG 29 HB3 0.07 -0.08 0.11 -0.04 1.80 1.86 1ut3A4 ARG 29 HG2 0.06 0.03 -0.09 -0.04 1.67 1.64 1ut3A4 ARG 29 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1ut3A4 ARG 29 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1ut3A4 ARG 29 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1ut3A4 PHE 30 H 0.16 -0.02 0.02 -0.55 8.34 7.94 1ut3A4 PHE 30 HA -0.01 0.25 0.78 -0.75 4.62 4.89 1ut3A4 PHE 30 HB2 -0.01 0.03 0.04 -0.04 3.15 3.16 1ut3A4 PHE 30 HB3 -0.01 -0.02 0.02 -0.04 3.06 3.00 1ut3A4 PHE 30 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.27 1ut3A4 PHE 30 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 1ut3A4 PHE 30 HZ 0.01 0.06 -0.04 -0.04 7.32 7.30 1ut3A4 VAL 31 H 0.06 -0.08 -0.10 -0.55 8.24 7.57 1ut3A4 VAL 31 HA -0.11 0.12 0.31 -0.75 4.13 3.69 1ut3A4 VAL 31 HB -0.09 -0.09 -0.06 -0.04 2.12 1.84 1ut3A4 VAL 31 HG13 -0.05 0.03 -0.33 -0.04 0.97 0.58 1ut3A4 VAL 31 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1ut3A4 GLN 32 H -0.12 0.83 0.28 -0.55 8.47 8.92 1ut3A4 GLN 32 HA -0.05 0.03 0.94 -0.75 4.36 4.52 1ut3A4 GLN 32 HB2 -0.11 0.11 -0.03 -0.04 2.15 2.08 1ut3A4 GLN 32 HB3 -0.07 -0.01 -0.09 -0.04 2.02 1.81 1ut3A4 GLN 32 HG2 -0.12 0.07 -0.42 -0.04 2.40 1.90 1ut3A4 GLN 32 HG3 -0.09 -0.04 -0.09 -0.04 2.39 2.13 1ut3A4 GLN 32 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1ut3A4 GLN 32 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.55 1ut3A4 CYS 33 H -0.04 0.72 0.26 -0.55 8.50 8.90 1ut3A4 CYS 33 HA -0.12 0.10 0.70 -0.75 4.58 4.51 1ut3A4 CYS 33 HB2 0.03 -0.05 -0.07 -0.04 2.97 2.83 1ut3A4 CYS 33 HB3 -0.04 -0.09 0.25 -0.04 2.97 3.06 1ut3A4 CYS 34 H -0.29 0.28 0.22 -0.55 8.50 8.16 1ut3A4 CYS 34 HA -0.15 0.14 0.16 -0.75 4.58 3.97 1ut3A4 CYS 34 HB2 -0.24 0.01 0.01 -0.04 2.97 2.71 1ut3A4 CYS 34 HB3 -0.06 -0.01 -0.50 -0.04 2.97 2.36 1ut3A4 ARG 35 H -0.13 0.59 0.37 -0.55 8.46 8.73 1ut3A4 ARG 35 HA -0.19 0.03 0.56 -0.75 4.34 3.99 1ut3A4 ARG 35 HB2 -0.08 -0.03 0.14 -0.04 1.90 1.90 1ut3A4 ARG 35 HB3 -0.04 0.01 0.10 -0.04 1.80 1.82 1ut3A4 ARG 35 HG2 -0.00 0.12 -0.01 -0.04 1.67 1.73 1ut3A4 ARG 35 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1ut3A4 ARG 35 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ut3A4 ARG 35 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 1ut3A4 ARG 36 H 0.04 0.10 0.20 -0.55 8.46 8.25 1ut3A4 ARG 36 HA 0.18 0.07 0.43 -0.75 4.34 4.27 1ut3A4 ARG 36 HB2 0.23 0.01 0.16 -0.04 1.90 2.27 1ut3A4 ARG 36 HB3 0.11 -0.01 0.18 -0.04 1.80 2.03 1ut3A4 ARG 36 HG2 0.15 -0.09 -0.21 -0.04 1.67 1.48 1ut3A4 ARG 36 HG3 0.16 0.05 0.01 -0.04 1.67 1.84 1ut3A4 ARG 36 HD2 0.08 0.01 0.03 -0.04 3.22 3.30 1ut3A4 ARG 36 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 1ut3A4 VAL 37 H 0.09 0.65 0.36 -0.55 8.24 8.79 1ut3A4 VAL 37 HA 0.07 0.13 0.87 -0.75 4.13 4.44 1ut3A4 VAL 37 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 1ut3A4 VAL 37 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.84 1ut3A4 VAL 37 HG23 0.01 0.06 -0.14 -0.04 0.95 0.84 1ut3A4 TRP 38 H 0.25 0.13 -0.15 -0.55 7.97 7.65 1ut3A4 TRP 38 HA -0.06 0.12 0.27 -0.75 4.62 4.20 1ut3A4 TRP 38 HB2 -0.02 0.01 0.04 -0.04 3.23 3.22 1ut3A4 TRP 38 HB3 -0.02 0.01 0.07 -0.04 3.23 3.25 1ut3A4 TRP 38 HD1 -0.02 0.00 0.01 -0.04 7.22 7.17 1ut3A4 TRP 38 HE1 -0.01 -0.01 0.01 -0.04 10.20 10.14 1ut3A4 TRP 38 HE3 -0.04 0.01 0.03 -0.04 7.59 7.55 1ut3A4 TRP 38 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1ut3A4 TRP 38 HZ3 -0.03 -0.01 0.01 -0.04 7.13 7.07 1ut3A4 TRP 38 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.13