============================================================================= 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 10.783 3.554 2.660 -99.200 -91.000 PHE 11 1.000 -3.762 0.885 4.135 -99.200 -91.000 PHE 19 1.000 -13.021 -7.279 0.674 -99.200 -91.000 PHE 30 1.000 5.448 -10.450 3.000 -99.200 -91.000 TRP 38 1.040 -14.804 -2.419 0.866 -99.200 -91.000 TRP6 38 1.020 -14.737 -3.843 2.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A10 SER 1 HA -0.09 -0.01 0.24 -0.75 4.49 3.88 1ut3A10 SER 1 HB2 -0.04 0.27 -0.05 -0.04 3.95 4.09 1ut3A10 SER 1 HB3 -0.10 -0.05 0.04 -0.04 3.93 3.78 1ut3A10 PHE 2 H -0.77 0.22 0.15 -0.55 8.34 7.38 1ut3A10 PHE 2 HA 0.00 0.10 0.52 -0.75 4.62 4.49 1ut3A10 PHE 2 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 1ut3A10 PHE 2 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 1ut3A10 PHE 2 HD2 0.01 0.16 -0.14 -0.04 7.28 7.27 1ut3A10 PHE 2 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1ut3A10 PHE 2 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1ut3A10 GLY 3 H -0.21 0.21 -0.25 -0.55 8.43 7.64 1ut3A10 GLY 3 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 1ut3A10 GLY 3 HA3 0.14 0.08 0.41 -0.51 4.01 4.13 1ut3A10 LEU 4 H -0.00 0.18 -0.40 -0.55 8.37 7.61 1ut3A10 LEU 4 HA 0.02 0.16 0.58 -0.75 4.35 4.36 1ut3A10 LEU 4 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 1ut3A10 LEU 4 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 1ut3A10 LEU 4 HG -0.02 -0.03 -0.05 -0.04 1.64 1.49 1ut3A10 LEU 4 HD13 -0.00 0.08 -0.14 -0.04 0.93 0.83 1ut3A10 LEU 4 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1ut3A10 CYS 5 H 0.07 0.53 -0.83 -0.55 8.50 7.72 1ut3A10 CYS 5 HA 0.03 0.07 0.37 -0.75 4.58 4.29 1ut3A10 CYS 5 HB2 0.04 0.07 -0.51 -0.04 2.97 2.53 1ut3A10 CYS 5 HB3 0.09 0.08 -0.22 -0.04 2.97 2.88 1ut3A10 ARG 6 H 0.05 0.08 -0.43 -0.55 8.46 7.61 1ut3A10 ARG 6 HA 0.10 0.20 0.47 -0.75 4.34 4.36 1ut3A10 ARG 6 HB2 0.06 -0.13 -0.10 -0.04 1.90 1.69 1ut3A10 ARG 6 HB3 0.06 0.31 0.15 -0.04 1.80 2.29 1ut3A10 ARG 6 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1ut3A10 ARG 6 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1ut3A10 ARG 6 HD2 0.04 0.02 0.09 -0.04 3.22 3.32 1ut3A10 ARG 6 HD3 0.09 0.04 0.23 -0.04 3.22 3.54 1ut3A10 LEU 7 H 0.05 0.58 -0.99 -0.55 8.37 7.46 1ut3A10 LEU 7 HA 0.04 0.14 0.59 -0.75 4.35 4.37 1ut3A10 LEU 7 HB2 0.04 0.00 0.17 -0.04 1.64 1.80 1ut3A10 LEU 7 HB3 0.03 -0.00 0.15 -0.04 1.64 1.78 1ut3A10 LEU 7 HG 0.06 0.24 0.15 -0.04 1.64 2.04 1ut3A10 LEU 7 HD13 0.04 -0.00 0.09 -0.04 0.93 1.02 1ut3A10 LEU 7 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1ut3A10 ARG 8 H 0.05 0.65 -0.23 -0.55 8.46 8.38 1ut3A10 ARG 8 HA 0.05 0.05 0.29 -0.75 4.34 3.98 1ut3A10 ARG 8 HB2 0.02 0.26 0.11 -0.04 1.90 2.26 1ut3A10 ARG 8 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1ut3A10 ARG 8 HG2 0.02 0.00 -0.00 -0.04 1.67 1.65 1ut3A10 ARG 8 HG3 0.02 -0.08 -0.29 -0.04 1.67 1.29 1ut3A10 ARG 8 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1ut3A10 ARG 8 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.13 1ut3A10 ARG 9 H 0.03 0.16 -1.35 -0.55 8.46 6.75 1ut3A10 ARG 9 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1ut3A10 ARG 9 HB2 0.02 0.06 -0.13 -0.04 1.90 1.81 1ut3A10 ARG 9 HB3 0.02 -0.18 -0.33 -0.04 1.80 1.27 1ut3A10 ARG 9 HG2 0.00 0.24 -0.05 -0.04 1.67 1.82 1ut3A10 ARG 9 HG3 -0.01 -0.08 -0.14 -0.04 1.67 1.40 1ut3A10 ARG 9 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1ut3A10 ARG 9 HD3 0.00 0.00 0.08 -0.04 3.22 3.26 1ut3A10 GLY 10 H 0.04 0.03 -0.45 -0.55 8.43 7.51 1ut3A10 GLY 10 HA2 -0.09 0.09 0.26 -0.51 4.01 3.76 1ut3A10 GLY 10 HA3 0.02 0.07 0.25 -0.51 4.01 3.85 1ut3A10 PHE 11 H -0.37 0.55 0.04 -0.55 8.34 8.00 1ut3A10 PHE 11 HA 0.01 -0.01 0.68 -0.75 4.62 4.55 1ut3A10 PHE 11 HB2 0.00 0.05 0.04 -0.04 3.15 3.21 1ut3A10 PHE 11 HB3 0.01 0.10 -0.11 -0.04 3.06 3.02 1ut3A10 PHE 11 HD2 0.01 0.02 -0.30 -0.04 7.28 6.96 1ut3A10 PHE 11 HE2 0.02 -0.05 -0.11 -0.04 7.38 7.19 1ut3A10 PHE 11 HZ 0.03 -0.05 -0.19 -0.04 7.32 7.07 1ut3A10 CYS 12 H 0.13 0.13 0.11 -0.55 8.50 8.32 1ut3A10 CYS 12 HA 0.01 0.26 0.65 -0.75 4.58 4.74 1ut3A10 CYS 12 HB2 0.04 0.01 0.07 -0.04 2.97 3.05 1ut3A10 CYS 12 HB3 0.03 -0.02 -0.13 -0.04 2.97 2.82 1ut3A10 ALA 13 H -0.01 0.84 0.30 -0.55 8.40 8.99 1ut3A10 ALA 13 HA 0.06 0.11 0.81 -0.75 4.34 4.57 1ut3A10 ALA 13 HB3 0.12 0.01 -0.09 -0.04 1.41 1.41 1ut3A10 ARG 14 H -0.04 0.15 0.08 -0.55 8.46 8.09 1ut3A10 ARG 14 HA -0.34 0.15 0.55 -0.75 4.34 3.94 1ut3A10 ARG 14 HB2 -0.39 0.03 -0.06 -0.04 1.90 1.44 1ut3A10 ARG 14 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 1ut3A10 ARG 14 HG2 -0.02 -0.04 0.11 -0.04 1.67 1.69 1ut3A10 ARG 14 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.59 1ut3A10 ARG 14 HD2 0.09 0.02 -0.01 -0.04 3.22 3.29 1ut3A10 ARG 14 HD3 0.26 0.01 -0.04 -0.04 3.22 3.40 1ut3A10 GLY 15 H -1.02 0.77 0.35 -0.55 8.43 7.99 1ut3A10 GLY 15 HA2 -0.29 0.11 0.95 -0.51 4.01 4.28 1ut3A10 GLY 15 HA3 -0.62 -0.01 0.36 -0.51 4.01 3.23 1ut3A10 ARG 16 H -0.10 0.20 0.01 -0.55 8.46 8.02 1ut3A10 ARG 16 HA -0.07 0.07 0.57 -0.75 4.34 4.16 1ut3A10 ARG 16 HB2 -0.02 0.05 -0.01 -0.04 1.90 1.88 1ut3A10 ARG 16 HB3 -0.03 0.15 -0.02 -0.04 1.80 1.86 1ut3A10 ARG 16 HG2 -0.02 -0.11 -0.07 -0.04 1.67 1.42 1ut3A10 ARG 16 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 1ut3A10 ARG 16 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1ut3A10 ARG 16 HD3 0.00 0.03 -0.03 -0.04 3.22 3.17 1ut3A10 CYS 17 H -0.05 0.15 0.07 -0.55 8.50 8.12 1ut3A10 CYS 17 HA 0.01 0.07 0.73 -0.75 4.58 4.64 1ut3A10 CYS 17 HB2 -0.01 0.23 -0.01 -0.04 2.97 3.14 1ut3A10 CYS 17 HB3 0.01 -0.02 -0.03 -0.04 2.97 2.88 1ut3A10 ARG 18 H 0.03 0.07 0.12 -0.55 8.46 8.14 1ut3A10 ARG 18 HA -0.01 0.13 0.47 -0.75 4.34 4.18 1ut3A10 ARG 18 HB2 -0.01 0.10 -0.29 -0.04 1.90 1.65 1ut3A10 ARG 18 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 1ut3A10 ARG 18 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1ut3A10 ARG 18 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.72 1ut3A10 ARG 18 HD2 -0.01 0.01 0.10 -0.04 3.22 3.28 1ut3A10 ARG 18 HD3 -0.01 0.02 0.07 -0.04 3.22 3.26 1ut3A10 PHE 19 H 0.01 0.13 0.02 -0.55 8.34 7.94 1ut3A10 PHE 19 HA -0.25 0.14 0.47 -0.75 4.62 4.23 1ut3A10 PHE 19 HB2 -0.19 0.18 -0.01 -0.04 3.15 3.09 1ut3A10 PHE 19 HB3 -0.20 -0.07 0.04 -0.04 3.06 2.79 1ut3A10 PHE 19 HD2 -0.34 0.00 0.03 -0.04 7.28 6.94 1ut3A10 PHE 19 HE2 -0.44 -0.01 -0.01 -0.04 7.38 6.88 1ut3A10 PHE 19 HZ -0.48 -0.01 -0.02 -0.04 7.32 6.77 1ut3A10 PRO 20 HA -0.20 0.17 0.53 -0.51 4.44 4.42 1ut3A10 PRO 20 HB2 0.21 0.02 -0.06 -0.04 2.28 2.41 1ut3A10 PRO 20 HB3 0.31 0.06 0.08 -0.04 2.02 2.42 1ut3A10 PRO 20 HG2 0.15 0.05 0.04 -0.04 2.03 2.24 1ut3A10 PRO 20 HG3 0.19 0.08 0.05 -0.04 2.03 2.30 1ut3A10 PRO 20 HD2 0.06 0.02 0.24 -0.04 3.68 3.95 1ut3A10 PRO 20 HD3 0.19 0.15 0.20 -0.04 3.65 4.15 1ut3A10 SER 21 H 0.00 0.09 -0.06 -0.55 8.46 7.95 1ut3A10 SER 21 HA 0.01 0.20 0.52 -0.75 4.49 4.46 1ut3A10 SER 21 HB2 0.00 -0.07 -0.26 -0.04 3.95 3.58 1ut3A10 SER 21 HB3 -0.19 0.06 -0.64 -0.04 3.93 3.12 1ut3A10 ILE 22 H -0.06 0.51 0.16 -0.55 8.25 8.32 1ut3A10 ILE 22 HA -0.05 0.30 0.83 -0.75 4.18 4.51 1ut3A10 ILE 22 HB -0.03 0.09 -0.04 -0.04 1.89 1.86 1ut3A10 ILE 22 HG12 -0.03 0.06 0.07 -0.04 1.49 1.54 1ut3A10 ILE 22 HG13 -0.05 -0.11 0.03 -0.04 1.21 1.04 1ut3A10 ILE 22 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1ut3A10 ILE 22 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.79 1ut3A10 PRO 23 HA -0.09 0.06 0.18 -0.51 4.44 4.08 1ut3A10 PRO 23 HB2 -0.04 0.12 0.18 -0.04 2.28 2.50 1ut3A10 PRO 23 HB3 -0.06 -0.10 0.07 -0.04 2.02 1.89 1ut3A10 PRO 23 HG2 -0.03 0.04 0.14 -0.04 2.03 2.14 1ut3A10 PRO 23 HG3 -0.03 0.05 0.15 -0.04 2.03 2.15 1ut3A10 PRO 23 HD2 -0.04 0.07 0.18 -0.04 3.68 3.86 1ut3A10 PRO 23 HD3 -0.04 0.46 0.27 -0.04 3.65 4.30 1ut3A10 ILE 24 H -0.08 0.42 0.42 -0.55 8.25 8.47 1ut3A10 ILE 24 HA -0.03 0.03 0.41 -0.75 4.18 3.84 1ut3A10 ILE 24 HB -0.03 -0.01 0.07 -0.04 1.89 1.87 1ut3A10 ILE 24 HG12 -0.08 0.08 0.21 -0.04 1.49 1.66 1ut3A10 ILE 24 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.08 1ut3A10 ILE 24 HG23 -0.04 -0.00 0.07 -0.04 0.93 0.92 1ut3A10 ILE 24 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 1ut3A10 GLY 25 H -0.05 0.21 -0.03 -0.55 8.43 8.01 1ut3A10 GLY 25 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1ut3A10 GLY 25 HA3 -0.02 0.26 0.83 -0.51 4.01 4.57 1ut3A10 ARG 26 H -0.01 0.30 0.05 -0.55 8.46 8.25 1ut3A10 ARG 26 HA 0.00 0.02 0.88 -0.75 4.34 4.49 1ut3A10 ARG 26 HB2 0.00 0.09 -0.16 -0.04 1.90 1.79 1ut3A10 ARG 26 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1ut3A10 ARG 26 HG2 0.03 -0.10 -0.61 -0.04 1.67 0.95 1ut3A10 ARG 26 HG3 0.03 0.33 -0.15 -0.04 1.67 1.84 1ut3A10 ARG 26 HD2 0.01 -0.02 -0.15 -0.04 3.22 3.02 1ut3A10 ARG 26 HD3 0.03 -0.13 -0.35 -0.04 3.22 2.72 1ut3A10 CYS 27 H 0.04 0.33 0.07 -0.55 8.50 8.39 1ut3A10 CYS 27 HA 0.18 0.08 0.28 -0.75 4.58 4.36 1ut3A10 CYS 27 HB2 0.08 0.05 -0.13 -0.04 2.97 2.94 1ut3A10 CYS 27 HB3 0.19 -0.04 -0.06 -0.04 2.97 3.02 1ut3A10 SER 28 H 0.07 0.73 0.16 -0.55 8.46 8.88 1ut3A10 SER 28 HA 0.10 0.16 0.41 -0.75 4.49 4.41 1ut3A10 SER 28 HB2 0.11 -0.20 -0.02 -0.04 3.95 3.80 1ut3A10 SER 28 HB3 0.11 -0.06 0.14 -0.04 3.93 4.08 1ut3A10 ARG 29 H 0.08 0.16 0.10 -0.55 8.46 8.25 1ut3A10 ARG 29 HA 0.06 0.14 0.35 -0.75 4.34 4.14 1ut3A10 ARG 29 HB2 0.06 0.01 0.14 -0.04 1.90 2.06 1ut3A10 ARG 29 HB3 0.10 -0.05 0.06 -0.04 1.80 1.87 1ut3A10 ARG 29 HG2 0.05 -0.00 -0.00 -0.04 1.67 1.67 1ut3A10 ARG 29 HG3 0.08 0.05 -0.06 -0.04 1.67 1.70 1ut3A10 ARG 29 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1ut3A10 ARG 29 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 1ut3A10 PHE 30 H 0.21 -0.02 -0.12 -0.55 8.34 7.85 1ut3A10 PHE 30 HA 0.02 0.25 0.69 -0.75 4.62 4.83 1ut3A10 PHE 30 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 1ut3A10 PHE 30 HB3 0.02 -0.04 0.01 -0.04 3.06 3.01 1ut3A10 PHE 30 HD2 0.01 0.04 0.01 -0.04 7.28 7.31 1ut3A10 PHE 30 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 1ut3A10 PHE 30 HZ 0.01 0.04 -0.04 -0.04 7.32 7.28 1ut3A10 VAL 31 H 0.12 -0.09 -0.27 -0.55 8.24 7.44 1ut3A10 VAL 31 HA -0.10 0.10 0.41 -0.75 4.13 3.79 1ut3A10 VAL 31 HB 0.06 -0.07 -0.02 -0.04 2.12 2.04 1ut3A10 VAL 31 HG13 0.02 0.02 -0.31 -0.04 0.97 0.66 1ut3A10 VAL 31 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 1ut3A10 GLN 32 H -0.10 0.66 0.24 -0.55 8.47 8.73 1ut3A10 GLN 32 HA -0.03 0.15 0.65 -0.75 4.36 4.38 1ut3A10 GLN 32 HB2 -0.08 -0.00 0.05 -0.04 2.15 2.07 1ut3A10 GLN 32 HB3 -0.06 0.00 0.02 -0.04 2.02 1.93 1ut3A10 GLN 32 HG2 -0.10 0.17 -0.01 -0.04 2.40 2.42 1ut3A10 GLN 32 HG3 -0.07 -0.10 0.07 -0.04 2.39 2.25 1ut3A10 GLN 32 HE21 -0.02 0.08 -0.17 -0.04 6.97 6.83 1ut3A10 GLN 32 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1ut3A10 CYS 33 H -0.04 0.60 -0.03 -0.55 8.50 8.48 1ut3A10 CYS 33 HA -0.07 0.13 0.60 -0.75 4.58 4.48 1ut3A10 CYS 33 HB2 -0.00 0.01 -0.34 -0.04 2.97 2.60 1ut3A10 CYS 33 HB3 -0.04 -0.12 -0.17 -0.04 2.97 2.60 1ut3A10 CYS 34 H -0.26 0.47 0.05 -0.55 8.50 8.21 1ut3A10 CYS 34 HA -0.22 0.22 0.34 -0.75 4.58 4.16 1ut3A10 CYS 34 HB2 -0.82 0.04 -0.00 -0.04 2.97 2.15 1ut3A10 CYS 34 HB3 -0.29 -0.05 -0.35 -0.04 2.97 2.24 1ut3A10 ARG 35 H -0.18 0.78 0.42 -0.55 8.46 8.92 1ut3A10 ARG 35 HA -0.19 0.01 0.83 -0.75 4.34 4.24 1ut3A10 ARG 35 HB2 -0.08 0.01 0.18 -0.04 1.90 1.97 1ut3A10 ARG 35 HB3 -0.07 -0.04 0.23 -0.04 1.80 1.88 1ut3A10 ARG 35 HG2 -0.01 0.12 -0.11 -0.04 1.67 1.62 1ut3A10 ARG 35 HG3 -0.02 0.18 0.17 -0.04 1.67 1.95 1ut3A10 ARG 35 HD2 -0.02 0.01 0.08 -0.04 3.22 3.24 1ut3A10 ARG 35 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 1ut3A10 ARG 36 H 0.02 0.13 0.18 -0.55 8.46 8.24 1ut3A10 ARG 36 HA 0.17 0.05 0.46 -0.75 4.34 4.27 1ut3A10 ARG 36 HB2 0.35 0.01 0.12 -0.04 1.90 2.34 1ut3A10 ARG 36 HB3 0.12 0.04 0.14 -0.04 1.80 2.06 1ut3A10 ARG 36 HG2 0.10 -0.08 -0.10 -0.04 1.67 1.55 1ut3A10 ARG 36 HG3 0.19 0.02 0.08 -0.04 1.67 1.92 1ut3A10 ARG 36 HD2 0.11 0.01 0.01 -0.04 3.22 3.31 1ut3A10 ARG 36 HD3 0.07 0.03 0.00 -0.04 3.22 3.28 1ut3A10 VAL 37 H 0.12 0.48 0.31 -0.55 8.24 8.60 1ut3A10 VAL 37 HA 0.06 0.10 0.56 -0.75 4.13 4.11 1ut3A10 VAL 37 HB 0.02 0.09 -0.21 -0.04 2.12 1.98 1ut3A10 VAL 37 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1ut3A10 VAL 37 HG23 0.03 -0.01 0.08 -0.04 0.95 1.02 1ut3A10 TRP 38 H 0.15 0.03 0.03 -0.55 7.97 7.64 1ut3A10 TRP 38 HA -0.08 0.14 0.36 -0.75 4.62 4.29 1ut3A10 TRP 38 HB2 -0.19 0.21 -0.20 -0.04 3.23 3.00 1ut3A10 TRP 38 HB3 -0.15 -0.06 0.14 -0.04 3.23 3.13 1ut3A10 TRP 38 HD1 -0.14 0.06 0.12 -0.04 7.22 7.23 1ut3A10 TRP 38 HE1 -0.10 -0.02 0.02 -0.04 10.20 10.06 1ut3A10 TRP 38 HE3 -0.19 -0.04 0.04 -0.04 7.59 7.35 1ut3A10 TRP 38 HZ2 0.06 -0.01 0.00 -0.04 7.44 7.46 1ut3A10 TRP 38 HZ3 0.04 -0.02 -0.00 -0.04 7.13 7.10 1ut3A10 TRP 38 HH2 0.17 -0.01 -0.01 -0.04 7.19 7.30