============================================================================= 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 8.206 2.916 3.140 -99.200 -91.000 PHE 11 1.000 -3.680 0.872 4.502 -99.200 -91.000 PHE 19 1.000 -12.781 -7.885 0.183 -99.200 -91.000 PHE 30 1.000 7.962 -11.865 0.942 -99.200 -91.000 TRP 38 1.040 -15.423 4.212 1.643 -99.200 -91.000 TRP6 38 1.020 -15.806 4.749 3.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A8 SER 1 HA 0.09 -0.14 0.28 -0.75 4.49 3.96 1ut3A8 SER 1 HB2 0.06 0.05 0.06 -0.04 3.95 4.08 1ut3A8 SER 1 HB3 0.06 -0.14 0.02 -0.04 3.93 3.83 1ut3A8 PHE 2 H 0.23 0.05 0.16 -0.55 8.34 8.23 1ut3A8 PHE 2 HA 0.01 0.25 0.66 -0.75 4.62 4.80 1ut3A8 PHE 2 HB2 0.01 -0.07 0.11 -0.04 3.15 3.16 1ut3A8 PHE 2 HB3 0.01 -0.11 -0.07 -0.04 3.06 2.84 1ut3A8 PHE 2 HD2 0.02 0.10 -0.10 -0.04 7.28 7.25 1ut3A8 PHE 2 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 1ut3A8 PHE 2 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1ut3A8 GLY 3 H 0.13 -0.00 -0.17 -0.55 8.43 7.85 1ut3A8 GLY 3 HA2 0.06 0.19 0.48 -0.51 4.01 4.23 1ut3A8 GLY 3 HA3 0.06 0.04 0.25 -0.51 4.01 3.84 1ut3A8 LEU 4 H 0.08 -0.00 -0.01 -0.55 8.37 7.89 1ut3A8 LEU 4 HA 0.05 0.01 0.29 -0.75 4.35 3.95 1ut3A8 LEU 4 HB2 0.03 -0.05 -0.11 -0.04 1.64 1.47 1ut3A8 LEU 4 HB3 0.03 0.26 0.03 -0.04 1.64 1.92 1ut3A8 LEU 4 HG 0.03 -0.03 0.19 -0.04 1.64 1.78 1ut3A8 LEU 4 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1ut3A8 LEU 4 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1ut3A8 CYS 5 H 0.15 -0.04 -0.70 -0.55 8.50 7.37 1ut3A8 CYS 5 HA 0.04 0.20 0.66 -0.75 4.58 4.72 1ut3A8 CYS 5 HB2 0.03 0.31 -0.10 -0.04 2.97 3.17 1ut3A8 CYS 5 HB3 0.03 -0.02 -0.15 -0.04 2.97 2.79 1ut3A8 ARG 6 H 0.02 0.14 -0.04 -0.55 8.46 8.03 1ut3A8 ARG 6 HA 0.05 0.22 0.20 -0.75 4.34 4.06 1ut3A8 ARG 6 HB2 0.18 -0.08 -0.43 -0.04 1.90 1.53 1ut3A8 ARG 6 HB3 0.26 0.12 0.07 -0.04 1.80 2.21 1ut3A8 ARG 6 HG2 0.07 -0.15 -0.00 -0.04 1.67 1.55 1ut3A8 ARG 6 HG3 0.20 -0.01 -0.01 -0.04 1.67 1.81 1ut3A8 ARG 6 HD2 0.12 0.22 0.22 -0.04 3.22 3.74 1ut3A8 ARG 6 HD3 0.14 -0.06 0.11 -0.04 3.22 3.37 1ut3A8 LEU 7 H 0.09 0.55 -0.87 -0.55 8.37 7.60 1ut3A8 LEU 7 HA 0.06 0.08 0.36 -0.75 4.35 4.09 1ut3A8 LEU 7 HB2 0.04 -0.07 0.02 -0.04 1.64 1.59 1ut3A8 LEU 7 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 1ut3A8 LEU 7 HG 0.07 0.19 -0.05 -0.04 1.64 1.81 1ut3A8 LEU 7 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1ut3A8 LEU 7 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1ut3A8 ARG 8 H 0.03 0.11 -0.16 -0.55 8.46 7.88 1ut3A8 ARG 8 HA 0.03 0.26 0.67 -0.75 4.34 4.54 1ut3A8 ARG 8 HB2 0.01 0.02 0.14 -0.04 1.90 2.04 1ut3A8 ARG 8 HB3 0.02 0.02 -0.15 -0.04 1.80 1.65 1ut3A8 ARG 8 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.54 1ut3A8 ARG 8 HG3 0.01 0.04 -0.08 -0.04 1.67 1.59 1ut3A8 ARG 8 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1ut3A8 ARG 8 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1ut3A8 ARG 9 H 0.03 -0.01 -0.39 -0.55 8.46 7.53 1ut3A8 ARG 9 HA -0.01 0.29 0.90 -0.75 4.34 4.76 1ut3A8 ARG 9 HB2 -0.00 -0.44 0.09 -0.04 1.90 1.51 1ut3A8 ARG 9 HB3 -0.02 0.10 -0.02 -0.04 1.80 1.82 1ut3A8 ARG 9 HG2 0.02 -0.18 -0.10 -0.04 1.67 1.38 1ut3A8 ARG 9 HG3 0.01 0.11 0.02 -0.04 1.67 1.77 1ut3A8 ARG 9 HD2 0.00 0.13 -0.18 -0.04 3.22 3.13 1ut3A8 ARG 9 HD3 0.01 0.05 -0.08 -0.04 3.22 3.17 1ut3A8 GLY 10 H -0.00 -0.03 -0.01 -0.55 8.43 7.84 1ut3A8 GLY 10 HA2 -0.21 0.09 0.14 -0.51 4.01 3.52 1ut3A8 GLY 10 HA3 -0.05 0.08 0.35 -0.51 4.01 3.88 1ut3A8 PHE 11 H -0.64 0.79 0.12 -0.55 8.34 8.06 1ut3A8 PHE 11 HA 0.00 0.14 0.93 -0.75 4.62 4.94 1ut3A8 PHE 11 HB2 0.00 0.04 -0.00 -0.04 3.15 3.15 1ut3A8 PHE 11 HB3 0.01 0.05 -0.07 -0.04 3.06 3.02 1ut3A8 PHE 11 HD2 0.00 -0.01 -0.22 -0.04 7.28 7.01 1ut3A8 PHE 11 HE2 0.01 -0.06 -0.05 -0.04 7.38 7.24 1ut3A8 PHE 11 HZ -0.00 0.04 -0.09 -0.04 7.32 7.22 1ut3A8 CYS 12 H 0.10 0.16 0.12 -0.55 8.50 8.33 1ut3A8 CYS 12 HA -0.08 0.20 0.64 -0.75 4.58 4.58 1ut3A8 CYS 12 HB2 -0.03 0.01 0.11 -0.04 2.97 3.02 1ut3A8 CYS 12 HB3 -0.16 0.02 -0.10 -0.04 2.97 2.68 1ut3A8 ALA 13 H 0.01 0.73 0.41 -0.55 8.40 9.01 1ut3A8 ALA 13 HA 0.10 0.17 0.97 -0.75 4.34 4.83 1ut3A8 ALA 13 HB3 0.15 0.02 0.04 -0.04 1.41 1.58 1ut3A8 ARG 14 H 0.05 0.18 0.10 -0.55 8.46 8.24 1ut3A8 ARG 14 HA 0.06 0.24 0.69 -0.75 4.34 4.57 1ut3A8 ARG 14 HB2 0.05 -0.03 0.19 -0.04 1.90 2.07 1ut3A8 ARG 14 HB3 0.06 0.02 0.27 -0.04 1.80 2.11 1ut3A8 ARG 14 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 1ut3A8 ARG 14 HG3 0.07 0.06 0.00 -0.04 1.67 1.76 1ut3A8 ARG 14 HD2 0.04 0.00 -0.09 -0.04 3.22 3.14 1ut3A8 ARG 14 HD3 0.04 -0.09 -0.26 -0.04 3.22 2.87 1ut3A8 GLY 15 H 0.03 0.55 -0.41 -0.55 8.43 8.06 1ut3A8 GLY 15 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 1ut3A8 GLY 15 HA3 -0.00 0.08 0.42 -0.51 4.01 3.99 1ut3A8 ARG 16 H -0.04 0.18 0.06 -0.55 8.46 8.10 1ut3A8 ARG 16 HA -0.04 0.07 0.57 -0.75 4.34 4.18 1ut3A8 ARG 16 HB2 -0.05 -0.02 0.19 -0.04 1.90 1.99 1ut3A8 ARG 16 HB3 -0.04 0.08 0.07 -0.04 1.80 1.87 1ut3A8 ARG 16 HG2 -0.09 0.06 0.02 -0.04 1.67 1.61 1ut3A8 ARG 16 HG3 -0.12 -0.07 0.02 -0.04 1.67 1.46 1ut3A8 ARG 16 HD2 -0.08 0.02 0.03 -0.04 3.22 3.15 1ut3A8 ARG 16 HD3 -0.17 0.02 0.02 -0.04 3.22 3.05 1ut3A8 CYS 17 H -0.01 0.27 0.24 -0.55 8.50 8.45 1ut3A8 CYS 17 HA 0.04 -0.04 0.34 -0.75 4.58 4.17 1ut3A8 CYS 17 HB2 -0.02 -0.04 -0.13 -0.04 2.97 2.74 1ut3A8 CYS 17 HB3 0.03 -0.02 -0.05 -0.04 2.97 2.89 1ut3A8 ARG 18 H 0.08 0.03 0.16 -0.55 8.46 8.18 1ut3A8 ARG 18 HA 0.04 0.13 0.51 -0.75 4.34 4.26 1ut3A8 ARG 18 HB2 0.01 0.15 -0.21 -0.04 1.90 1.81 1ut3A8 ARG 18 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 1ut3A8 ARG 18 HG2 0.04 -0.03 0.17 -0.04 1.67 1.81 1ut3A8 ARG 18 HG3 0.02 0.01 0.12 -0.04 1.67 1.78 1ut3A8 ARG 18 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1ut3A8 ARG 18 HD3 0.00 -0.03 0.04 -0.04 3.22 3.20 1ut3A8 PHE 19 H 0.10 0.12 0.10 -0.55 8.34 8.10 1ut3A8 PHE 19 HA -0.01 0.12 0.47 -0.75 4.62 4.44 1ut3A8 PHE 19 HB2 -0.01 0.22 0.07 -0.04 3.15 3.39 1ut3A8 PHE 19 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.96 1ut3A8 PHE 19 HD2 -0.01 0.00 0.03 -0.04 7.28 7.26 1ut3A8 PHE 19 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 1ut3A8 PHE 19 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1ut3A8 PRO 20 HA -0.35 0.19 0.60 -0.51 4.44 4.36 1ut3A8 PRO 20 HB2 -0.04 0.03 0.11 -0.04 2.28 2.35 1ut3A8 PRO 20 HB3 -0.17 0.05 0.07 -0.04 2.02 1.93 1ut3A8 PRO 20 HG2 0.07 0.04 -0.06 -0.04 2.03 2.03 1ut3A8 PRO 20 HG3 0.10 0.07 0.02 -0.04 2.03 2.17 1ut3A8 PRO 20 HD2 0.09 -0.04 0.20 -0.04 3.68 3.89 1ut3A8 PRO 20 HD3 0.28 0.17 0.15 -0.04 3.65 4.20 1ut3A8 SER 21 H -0.02 0.02 -0.39 -0.55 8.46 7.53 1ut3A8 SER 21 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1ut3A8 SER 21 HB2 0.18 0.24 -0.28 -0.04 3.95 4.05 1ut3A8 SER 21 HB3 0.02 -0.09 -0.26 -0.04 3.93 3.56 1ut3A8 ILE 22 H -0.07 0.71 0.21 -0.55 8.25 8.55 1ut3A8 ILE 22 HA -0.03 0.28 0.86 -0.75 4.18 4.54 1ut3A8 ILE 22 HB -0.03 0.07 -0.06 -0.04 1.89 1.83 1ut3A8 ILE 22 HG12 -0.04 0.11 0.09 -0.04 1.49 1.61 1ut3A8 ILE 22 HG13 -0.06 -0.14 0.10 -0.04 1.21 1.06 1ut3A8 ILE 22 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1ut3A8 ILE 22 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1ut3A8 PRO 23 HA -0.09 0.00 0.29 -0.51 4.44 4.13 1ut3A8 PRO 23 HB2 -0.05 0.08 0.21 -0.04 2.28 2.48 1ut3A8 PRO 23 HB3 -0.05 -0.07 0.11 -0.04 2.02 1.98 1ut3A8 PRO 23 HG2 -0.03 0.01 0.12 -0.04 2.03 2.10 1ut3A8 PRO 23 HG3 -0.03 0.16 0.13 -0.04 2.03 2.25 1ut3A8 PRO 23 HD2 -0.02 0.06 0.14 -0.04 3.68 3.81 1ut3A8 PRO 23 HD3 -0.02 0.41 0.22 -0.04 3.65 4.21 1ut3A8 ILE 24 H -0.09 0.39 0.21 -0.55 8.25 8.22 1ut3A8 ILE 24 HA -0.04 0.06 0.40 -0.75 4.18 3.86 1ut3A8 ILE 24 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 1ut3A8 ILE 24 HG12 -0.09 0.08 0.14 -0.04 1.49 1.57 1ut3A8 ILE 24 HG13 -0.06 -0.01 -0.19 -0.04 1.21 0.91 1ut3A8 ILE 24 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.85 1ut3A8 ILE 24 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1ut3A8 GLY 25 H -0.07 0.15 -0.22 -0.55 8.43 7.75 1ut3A8 GLY 25 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 1ut3A8 GLY 25 HA3 -0.03 0.23 0.67 -0.51 4.01 4.38 1ut3A8 ARG 26 H -0.03 0.36 0.12 -0.55 8.46 8.35 1ut3A8 ARG 26 HA -0.07 -0.06 0.94 -0.75 4.34 4.39 1ut3A8 ARG 26 HB2 -0.03 0.04 -0.19 -0.04 1.90 1.69 1ut3A8 ARG 26 HB3 -0.01 0.03 0.00 -0.04 1.80 1.78 1ut3A8 ARG 26 HG2 -0.01 -0.03 -0.50 -0.04 1.67 1.09 1ut3A8 ARG 26 HG3 -0.02 0.10 -0.08 -0.04 1.67 1.62 1ut3A8 ARG 26 HD2 0.02 -0.08 -0.31 -0.04 3.22 2.81 1ut3A8 ARG 26 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 1ut3A8 CYS 27 H -0.16 0.37 0.21 -0.55 8.50 8.37 1ut3A8 CYS 27 HA -0.35 0.05 0.67 -0.75 4.58 4.20 1ut3A8 CYS 27 HB2 -0.38 0.05 -0.03 -0.04 2.97 2.57 1ut3A8 CYS 27 HB3 -1.53 -0.03 -0.04 -0.04 2.97 1.33 1ut3A8 SER 28 H -0.07 0.62 0.24 -0.55 8.46 8.70 1ut3A8 SER 28 HA 0.06 0.24 0.50 -0.75 4.49 4.54 1ut3A8 SER 28 HB2 0.05 -0.07 -0.11 -0.04 3.95 3.77 1ut3A8 SER 28 HB3 0.07 -0.07 0.06 -0.04 3.93 3.96 1ut3A8 ARG 29 H 0.09 0.20 0.09 -0.55 8.46 8.28 1ut3A8 ARG 29 HA 0.07 0.13 0.35 -0.75 4.34 4.13 1ut3A8 ARG 29 HB2 0.11 0.04 0.12 -0.04 1.90 2.14 1ut3A8 ARG 29 HB3 0.26 -0.05 0.09 -0.04 1.80 2.06 1ut3A8 ARG 29 HG2 0.20 0.01 -0.01 -0.04 1.67 1.82 1ut3A8 ARG 29 HG3 0.30 0.01 -0.17 -0.04 1.67 1.77 1ut3A8 ARG 29 HD2 0.06 0.01 0.00 -0.04 3.22 3.24 1ut3A8 ARG 29 HD3 0.05 0.02 0.09 -0.04 3.22 3.33 1ut3A8 PHE 30 H 0.30 0.07 -0.22 -0.55 8.34 7.94 1ut3A8 PHE 30 HA -0.00 0.21 0.68 -0.75 4.62 4.75 1ut3A8 PHE 30 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 1ut3A8 PHE 30 HB3 0.00 0.03 0.14 -0.04 3.06 3.18 1ut3A8 PHE 30 HD2 0.00 -0.08 -0.15 -0.04 7.28 7.02 1ut3A8 PHE 30 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1ut3A8 PHE 30 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1ut3A8 VAL 31 H 0.07 0.47 -0.82 -0.55 8.24 7.40 1ut3A8 VAL 31 HA 0.02 0.32 0.90 -0.75 4.13 4.61 1ut3A8 VAL 31 HB -0.03 -0.13 0.01 -0.04 2.12 1.93 1ut3A8 VAL 31 HG13 -0.07 0.04 -0.26 -0.04 0.97 0.63 1ut3A8 VAL 31 HG23 0.06 -0.01 -0.45 -0.04 0.95 0.51 1ut3A8 GLN 32 H -0.02 0.35 0.19 -0.55 8.47 8.44 1ut3A8 GLN 32 HA -0.07 0.15 0.71 -0.75 4.36 4.40 1ut3A8 GLN 32 HB2 -0.04 0.05 0.23 -0.04 2.15 2.34 1ut3A8 GLN 32 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 1ut3A8 GLN 32 HG2 -0.05 -0.04 -0.09 -0.04 2.40 2.18 1ut3A8 GLN 32 HG3 -0.04 -0.09 0.11 -0.04 2.39 2.33 1ut3A8 GLN 32 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.91 1ut3A8 GLN 32 HE22 -0.04 0.04 0.02 -0.04 7.69 7.66 1ut3A8 CYS 33 H -0.10 0.62 -0.03 -0.55 8.50 8.44 1ut3A8 CYS 33 HA -0.16 0.17 0.54 -0.75 4.58 4.39 1ut3A8 CYS 33 HB2 -0.16 0.03 -0.28 -0.04 2.97 2.52 1ut3A8 CYS 33 HB3 -0.10 -0.09 -0.13 -0.04 2.97 2.61 1ut3A8 CYS 34 H -0.19 0.44 -0.07 -0.55 8.50 8.13 1ut3A8 CYS 34 HA -0.21 0.17 0.32 -0.75 4.58 4.11 1ut3A8 CYS 34 HB2 -0.47 0.03 0.05 -0.04 2.97 2.53 1ut3A8 CYS 34 HB3 -0.20 -0.06 -0.29 -0.04 2.97 2.38 1ut3A8 ARG 35 H -0.21 0.86 0.49 -0.55 8.46 9.05 1ut3A8 ARG 35 HA -0.31 0.01 0.93 -0.75 4.34 4.22 1ut3A8 ARG 35 HB2 -0.11 0.20 0.11 -0.04 1.90 2.06 1ut3A8 ARG 35 HB3 -0.10 -0.05 0.25 -0.04 1.80 1.86 1ut3A8 ARG 35 HG2 -0.04 -0.07 -0.30 -0.04 1.67 1.22 1ut3A8 ARG 35 HG3 -0.04 0.01 0.08 -0.04 1.67 1.68 1ut3A8 ARG 35 HD2 -0.04 -0.08 0.05 -0.04 3.22 3.11 1ut3A8 ARG 35 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1ut3A8 ARG 36 H -0.06 0.16 0.21 -0.55 8.46 8.22 1ut3A8 ARG 36 HA 0.08 0.09 0.50 -0.75 4.34 4.25 1ut3A8 ARG 36 HB2 0.33 0.06 0.14 -0.04 1.90 2.38 1ut3A8 ARG 36 HB3 0.16 -0.03 0.13 -0.04 1.80 2.02 1ut3A8 ARG 36 HG2 0.25 -0.09 -0.24 -0.04 1.67 1.55 1ut3A8 ARG 36 HG3 0.20 0.13 0.03 -0.04 1.67 1.99 1ut3A8 ARG 36 HD2 0.30 0.05 -0.03 -0.04 3.22 3.49 1ut3A8 ARG 36 HD3 0.24 0.03 0.00 -0.04 3.22 3.46 1ut3A8 VAL 37 H 0.06 0.20 0.06 -0.55 8.24 8.01 1ut3A8 VAL 37 HA 0.06 0.16 0.57 -0.75 4.13 4.17 1ut3A8 VAL 37 HB 0.02 0.04 0.15 -0.04 2.12 2.29 1ut3A8 VAL 37 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 1ut3A8 VAL 37 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.85 1ut3A8 TRP 38 H 0.18 0.41 -0.73 -0.55 7.97 7.27 1ut3A8 TRP 38 HA -0.01 0.14 0.26 -0.75 4.62 4.25 1ut3A8 TRP 38 HB2 -0.02 0.08 -0.45 -0.04 3.23 2.79 1ut3A8 TRP 38 HB3 -0.00 -0.02 -0.09 -0.04 3.23 3.08 1ut3A8 TRP 38 HD1 -0.01 0.08 0.09 -0.04 7.22 7.34 1ut3A8 TRP 38 HE1 -0.01 -0.01 0.01 -0.04 10.20 10.15 1ut3A8 TRP 38 HE3 -0.00 -0.01 -0.02 -0.04 7.59 7.52 1ut3A8 TRP 38 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.39 1ut3A8 TRP 38 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.07 1ut3A8 TRP 38 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.13