============================================================================= 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 10.072 3.508 3.387 -99.200 -91.000 PHE 11 1.000 -3.699 1.227 3.878 -99.200 -91.000 PHE 19 1.000 -12.199 -7.939 1.817 -99.200 -91.000 PHE 30 1.000 6.103 -10.972 0.952 -99.200 -91.000 TRP 38 1.040 -12.405 6.158 1.003 -99.200 -91.000 TRP6 38 1.020 -14.119 7.773 0.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A9 SER 1 HA 0.18 -0.07 0.20 -0.75 4.49 4.05 1ut3A9 SER 1 HB2 0.08 0.05 0.01 -0.04 3.95 4.05 1ut3A9 SER 1 HB3 0.09 -0.10 -0.03 -0.04 3.93 3.85 1ut3A9 PHE 2 H 0.45 0.15 0.07 -0.55 8.34 8.46 1ut3A9 PHE 2 HA 0.03 0.11 0.39 -0.75 4.62 4.39 1ut3A9 PHE 2 HB2 0.03 -0.02 0.11 -0.04 3.15 3.22 1ut3A9 PHE 2 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 1ut3A9 PHE 2 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 1ut3A9 PHE 2 HE2 0.02 0.04 -0.02 -0.04 7.38 7.37 1ut3A9 PHE 2 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1ut3A9 GLY 3 H 0.18 0.06 -0.12 -0.55 8.43 8.01 1ut3A9 GLY 3 HA2 0.10 0.05 0.28 -0.51 4.01 3.93 1ut3A9 GLY 3 HA3 0.14 0.10 0.45 -0.51 4.01 4.18 1ut3A9 LEU 4 H 0.11 0.05 -0.68 -0.55 8.37 7.31 1ut3A9 LEU 4 HA 0.11 0.49 0.96 -0.75 4.35 5.16 1ut3A9 LEU 4 HB2 0.07 0.00 0.10 -0.04 1.64 1.76 1ut3A9 LEU 4 HB3 0.06 -0.03 0.19 -0.04 1.64 1.81 1ut3A9 LEU 4 HG 0.08 0.10 -0.10 -0.04 1.64 1.68 1ut3A9 LEU 4 HD13 0.06 -0.05 -0.13 -0.04 0.93 0.77 1ut3A9 LEU 4 HD23 0.05 -0.00 0.01 -0.04 0.89 0.91 1ut3A9 CYS 5 H 0.07 0.15 -0.52 -0.55 8.50 7.65 1ut3A9 CYS 5 HA -0.03 0.13 0.34 -0.75 4.58 4.26 1ut3A9 CYS 5 HB2 -0.07 0.04 -0.00 -0.04 2.97 2.90 1ut3A9 CYS 5 HB3 -0.01 -0.05 -0.20 -0.04 2.97 2.66 1ut3A9 ARG 6 H -0.04 0.19 0.09 -0.55 8.46 8.14 1ut3A9 ARG 6 HA -0.03 0.05 0.34 -0.75 4.34 3.95 1ut3A9 ARG 6 HB2 -0.05 -0.06 -0.28 -0.04 1.90 1.47 1ut3A9 ARG 6 HB3 -0.03 0.15 0.04 -0.04 1.80 1.91 1ut3A9 ARG 6 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.62 1ut3A9 ARG 6 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 1ut3A9 ARG 6 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.02 1ut3A9 ARG 6 HD3 -0.04 0.06 -0.08 -0.04 3.22 3.11 1ut3A9 LEU 7 H 0.01 0.39 -1.34 -0.55 8.37 6.88 1ut3A9 LEU 7 HA 0.03 0.16 0.33 -0.75 4.35 4.11 1ut3A9 LEU 7 HB2 0.01 0.22 0.14 -0.04 1.64 1.96 1ut3A9 LEU 7 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 1ut3A9 LEU 7 HG 0.00 -0.11 -0.33 -0.04 1.64 1.17 1ut3A9 LEU 7 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1ut3A9 LEU 7 HD23 0.03 0.09 0.05 -0.04 0.89 1.02 1ut3A9 ARG 8 H 0.00 0.31 -1.03 -0.55 8.46 7.19 1ut3A9 ARG 8 HA 0.03 0.11 0.51 -0.75 4.34 4.23 1ut3A9 ARG 8 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 1ut3A9 ARG 8 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1ut3A9 ARG 8 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 1ut3A9 ARG 8 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1ut3A9 ARG 8 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1ut3A9 ARG 8 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ut3A9 ARG 9 H 0.05 0.66 -0.51 -0.55 8.46 8.10 1ut3A9 ARG 9 HA 0.09 0.04 0.23 -0.75 4.34 3.95 1ut3A9 ARG 9 HB2 0.12 0.18 -0.10 -0.04 1.90 2.06 1ut3A9 ARG 9 HB3 0.15 -0.05 0.21 -0.04 1.80 2.07 1ut3A9 ARG 9 HG2 0.09 -0.00 0.04 -0.04 1.67 1.75 1ut3A9 ARG 9 HG3 0.08 -0.00 -0.08 -0.04 1.67 1.63 1ut3A9 ARG 9 HD2 0.15 0.02 -0.04 -0.04 3.22 3.31 1ut3A9 ARG 9 HD3 0.14 -0.02 0.01 -0.04 3.22 3.31 1ut3A9 GLY 10 H 0.04 0.09 -0.31 -0.55 8.43 7.70 1ut3A9 GLY 10 HA2 -0.08 0.08 0.09 -0.51 4.01 3.60 1ut3A9 GLY 10 HA3 -0.19 0.05 0.81 -0.51 4.01 4.17 1ut3A9 PHE 11 H -0.53 0.19 -0.15 -0.55 8.34 7.30 1ut3A9 PHE 11 HA 0.02 0.22 0.75 -0.75 4.62 4.86 1ut3A9 PHE 11 HB2 0.02 0.01 0.01 -0.04 3.15 3.16 1ut3A9 PHE 11 HB3 0.03 0.10 -0.09 -0.04 3.06 3.06 1ut3A9 PHE 11 HD2 0.02 -0.01 -0.28 -0.04 7.28 6.98 1ut3A9 PHE 11 HE2 0.03 -0.05 -0.02 -0.04 7.38 7.30 1ut3A9 PHE 11 HZ 0.03 -0.07 -0.07 -0.04 7.32 7.17 1ut3A9 CYS 12 H 0.17 0.30 0.16 -0.55 8.50 8.57 1ut3A9 CYS 12 HA 0.06 0.22 0.82 -0.75 4.58 4.92 1ut3A9 CYS 12 HB2 0.12 0.14 0.04 -0.04 2.97 3.22 1ut3A9 CYS 12 HB3 0.09 -0.03 -0.23 -0.04 2.97 2.75 1ut3A9 ALA 13 H 0.08 0.85 0.25 -0.55 8.40 9.03 1ut3A9 ALA 13 HA 0.08 0.12 0.91 -0.75 4.34 4.70 1ut3A9 ALA 13 HB3 0.11 0.04 -0.06 -0.04 1.41 1.46 1ut3A9 ARG 14 H 0.02 0.11 0.13 -0.55 8.46 8.18 1ut3A9 ARG 14 HA -0.04 0.23 0.73 -0.75 4.34 4.51 1ut3A9 ARG 14 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1ut3A9 ARG 14 HB3 0.05 0.03 0.10 -0.04 1.80 1.94 1ut3A9 ARG 14 HG2 0.07 -0.00 -0.01 -0.04 1.67 1.68 1ut3A9 ARG 14 HG3 0.05 -0.02 0.05 -0.04 1.67 1.70 1ut3A9 ARG 14 HD2 0.08 0.00 0.01 -0.04 3.22 3.27 1ut3A9 ARG 14 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1ut3A9 GLY 15 H -0.50 0.72 0.32 -0.55 8.43 8.42 1ut3A9 GLY 15 HA2 -0.36 0.09 0.74 -0.51 4.01 3.97 1ut3A9 GLY 15 HA3 -1.74 -0.03 0.42 -0.51 4.01 2.15 1ut3A9 ARG 16 H -0.16 0.36 0.18 -0.55 8.46 8.28 1ut3A9 ARG 16 HA -0.11 0.07 0.47 -0.75 4.34 4.02 1ut3A9 ARG 16 HB2 -0.04 0.02 -0.02 -0.04 1.90 1.81 1ut3A9 ARG 16 HB3 -0.11 0.14 -0.05 -0.04 1.80 1.75 1ut3A9 ARG 16 HG2 -0.10 -0.09 -0.21 -0.04 1.67 1.23 1ut3A9 ARG 16 HG3 -0.04 -0.00 -0.12 -0.04 1.67 1.47 1ut3A9 ARG 16 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 1ut3A9 ARG 16 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 1ut3A9 CYS 17 H -0.02 0.25 0.11 -0.55 8.50 8.30 1ut3A9 CYS 17 HA 0.05 0.10 0.86 -0.75 4.58 4.83 1ut3A9 CYS 17 HB2 0.05 0.22 -0.05 -0.04 2.97 3.15 1ut3A9 CYS 17 HB3 0.10 0.00 0.03 -0.04 2.97 3.07 1ut3A9 ARG 18 H 0.10 0.11 0.04 -0.55 8.46 8.16 1ut3A9 ARG 18 HA 0.05 0.18 0.49 -0.75 4.34 4.31 1ut3A9 ARG 18 HB2 0.04 -0.08 -0.22 -0.04 1.90 1.60 1ut3A9 ARG 18 HB3 0.06 0.00 0.22 -0.04 1.80 2.04 1ut3A9 ARG 18 HG2 0.02 0.25 0.20 -0.04 1.67 2.10 1ut3A9 ARG 18 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1ut3A9 ARG 18 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1ut3A9 ARG 18 HD3 0.03 0.02 0.06 -0.04 3.22 3.28 1ut3A9 PHE 19 H 0.13 0.14 -0.01 -0.55 8.34 8.05 1ut3A9 PHE 19 HA 0.02 0.14 0.53 -0.75 4.62 4.56 1ut3A9 PHE 19 HB2 0.02 0.12 -0.07 -0.04 3.15 3.18 1ut3A9 PHE 19 HB3 0.03 -0.05 0.06 -0.04 3.06 3.05 1ut3A9 PHE 19 HD2 0.02 0.01 0.02 -0.04 7.28 7.30 1ut3A9 PHE 19 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1ut3A9 PHE 19 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1ut3A9 PRO 20 HA -0.21 0.16 0.58 -0.51 4.44 4.46 1ut3A9 PRO 20 HB2 0.14 0.06 -0.04 -0.04 2.28 2.40 1ut3A9 PRO 20 HB3 0.05 0.04 0.08 -0.04 2.02 2.14 1ut3A9 PRO 20 HG2 0.18 0.07 0.08 -0.04 2.03 2.33 1ut3A9 PRO 20 HG3 0.32 0.06 0.07 -0.04 2.03 2.43 1ut3A9 PRO 20 HD2 0.15 0.00 0.25 -0.04 3.68 4.05 1ut3A9 PRO 20 HD3 0.37 0.13 0.22 -0.04 3.65 4.32 1ut3A9 SER 21 H 0.08 0.07 0.02 -0.55 8.46 8.09 1ut3A9 SER 21 HA -0.01 0.13 0.75 -0.75 4.49 4.60 1ut3A9 SER 21 HB2 0.03 -0.08 -0.14 -0.04 3.95 3.73 1ut3A9 SER 21 HB3 -0.16 0.23 -0.63 -0.04 3.93 3.33 1ut3A9 ILE 22 H -0.05 0.25 0.06 -0.55 8.25 7.96 1ut3A9 ILE 22 HA -0.01 0.21 0.72 -0.75 4.18 4.34 1ut3A9 ILE 22 HB -0.03 0.08 -0.01 -0.04 1.89 1.89 1ut3A9 ILE 22 HG12 -0.05 0.00 0.07 -0.04 1.49 1.46 1ut3A9 ILE 22 HG13 -0.05 -0.04 -0.16 -0.04 1.21 0.92 1ut3A9 ILE 22 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1ut3A9 ILE 22 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 1ut3A9 PRO 23 HA -0.05 0.05 0.37 -0.51 4.44 4.30 1ut3A9 PRO 23 HB2 -0.02 0.04 0.11 -0.04 2.28 2.36 1ut3A9 PRO 23 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.03 1ut3A9 PRO 23 HG2 -0.01 0.01 0.18 -0.04 2.03 2.16 1ut3A9 PRO 23 HG3 -0.01 0.03 0.17 -0.04 2.03 2.18 1ut3A9 PRO 23 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1ut3A9 PRO 23 HD3 -0.01 0.50 0.35 -0.04 3.65 4.45 1ut3A9 ILE 24 H -0.07 0.45 0.55 -0.55 8.25 8.63 1ut3A9 ILE 24 HA -0.05 0.12 0.65 -0.75 4.18 4.15 1ut3A9 ILE 24 HB -0.06 -0.03 0.07 -0.04 1.89 1.84 1ut3A9 ILE 24 HG12 -0.10 0.07 0.10 -0.04 1.49 1.53 1ut3A9 ILE 24 HG13 -0.07 -0.04 -0.14 -0.04 1.21 0.93 1ut3A9 ILE 24 HG23 -0.07 0.05 0.02 -0.04 0.93 0.88 1ut3A9 ILE 24 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.64 1ut3A9 GLY 25 H -0.05 0.39 0.16 -0.55 8.43 8.38 1ut3A9 GLY 25 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1ut3A9 GLY 25 HA3 -0.03 0.16 0.43 -0.51 4.01 4.06 1ut3A9 ARG 26 H -0.05 0.28 0.14 -0.55 8.46 8.28 1ut3A9 ARG 26 HA -0.03 -0.11 0.68 -0.75 4.34 4.13 1ut3A9 ARG 26 HB2 0.01 0.25 -0.08 -0.04 1.90 2.03 1ut3A9 ARG 26 HB3 -0.01 0.13 -0.09 -0.04 1.80 1.79 1ut3A9 ARG 26 HG2 -0.01 -0.09 -0.18 -0.04 1.67 1.36 1ut3A9 ARG 26 HG3 -0.00 -0.03 -0.32 -0.04 1.67 1.28 1ut3A9 ARG 26 HD2 0.03 0.20 -0.13 -0.04 3.22 3.28 1ut3A9 ARG 26 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 1ut3A9 CYS 27 H -0.01 0.49 0.23 -0.55 8.50 8.65 1ut3A9 CYS 27 HA -0.21 0.10 0.61 -0.75 4.58 4.33 1ut3A9 CYS 27 HB2 0.08 0.02 0.07 -0.04 2.97 3.10 1ut3A9 CYS 27 HB3 -0.20 -0.03 0.04 -0.04 2.97 2.74 1ut3A9 SER 28 H 0.05 0.42 0.09 -0.55 8.46 8.47 1ut3A9 SER 28 HA 0.07 0.22 0.61 -0.75 4.49 4.64 1ut3A9 SER 28 HB2 0.13 -0.05 -0.10 -0.04 3.95 3.89 1ut3A9 SER 28 HB3 0.11 -0.07 0.08 -0.04 3.93 4.02 1ut3A9 ARG 29 H 0.08 0.18 0.09 -0.55 8.46 8.25 1ut3A9 ARG 29 HA 0.08 0.13 0.34 -0.75 4.34 4.13 1ut3A9 ARG 29 HB2 0.06 0.04 0.12 -0.04 1.90 2.08 1ut3A9 ARG 29 HB3 0.09 -0.07 0.13 -0.04 1.80 1.91 1ut3A9 ARG 29 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 1ut3A9 ARG 29 HG3 0.14 0.04 -0.28 -0.04 1.67 1.53 1ut3A9 ARG 29 HD2 0.07 0.01 0.07 -0.04 3.22 3.34 1ut3A9 ARG 29 HD3 0.04 0.00 0.01 -0.04 3.22 3.24 1ut3A9 PHE 30 H 0.21 0.06 -0.17 -0.55 8.34 7.89 1ut3A9 PHE 30 HA 0.03 0.35 0.87 -0.75 4.62 5.11 1ut3A9 PHE 30 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 1ut3A9 PHE 30 HB3 0.03 -0.03 0.16 -0.04 3.06 3.17 1ut3A9 PHE 30 HD2 0.02 0.03 0.07 -0.04 7.28 7.35 1ut3A9 PHE 30 HE2 0.02 0.02 0.03 -0.04 7.38 7.41 1ut3A9 PHE 30 HZ 0.01 0.01 0.02 -0.04 7.32 7.33 1ut3A9 VAL 31 H 0.08 0.47 -0.81 -0.55 8.24 7.42 1ut3A9 VAL 31 HA -0.00 0.33 0.68 -0.75 4.13 4.38 1ut3A9 VAL 31 HB 0.10 -0.20 0.06 -0.04 2.12 2.05 1ut3A9 VAL 31 HG13 0.10 0.03 -0.31 -0.04 0.97 0.74 1ut3A9 VAL 31 HG23 0.11 -0.01 -0.30 -0.04 0.95 0.72 1ut3A9 GLN 32 H -0.06 0.33 -0.06 -0.55 8.47 8.14 1ut3A9 GLN 32 HA -0.02 0.10 0.69 -0.75 4.36 4.37 1ut3A9 GLN 32 HB2 -0.04 -0.04 0.01 -0.04 2.15 2.03 1ut3A9 GLN 32 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 1ut3A9 GLN 32 HG2 -0.02 0.05 0.04 -0.04 2.40 2.43 1ut3A9 GLN 32 HG3 -0.08 0.05 -0.00 -0.04 2.39 2.31 1ut3A9 GLN 32 HE21 -0.03 -0.05 0.09 -0.04 6.97 6.94 1ut3A9 GLN 32 HE22 -0.02 0.05 0.09 -0.04 7.69 7.76 1ut3A9 CYS 33 H -0.03 0.75 0.02 -0.55 8.50 8.68 1ut3A9 CYS 33 HA -0.03 0.18 0.61 -0.75 4.58 4.59 1ut3A9 CYS 33 HB2 -0.05 -0.03 -0.19 -0.04 2.97 2.65 1ut3A9 CYS 33 HB3 -0.06 -0.13 -0.21 -0.04 2.97 2.52 1ut3A9 CYS 34 H -0.14 0.68 0.18 -0.55 8.50 8.68 1ut3A9 CYS 34 HA -0.14 0.23 1.02 -0.75 4.58 4.94 1ut3A9 CYS 34 HB2 -0.06 0.00 0.02 -0.04 2.97 2.88 1ut3A9 CYS 34 HB3 -0.08 -0.00 -0.52 -0.04 2.97 2.32 1ut3A9 ARG 35 H -0.20 0.15 0.02 -0.55 8.46 7.86 1ut3A9 ARG 35 HA -0.47 -0.05 0.56 -0.75 4.34 3.63 1ut3A9 ARG 35 HB2 -0.14 -0.09 -0.01 -0.04 1.90 1.62 1ut3A9 ARG 35 HB3 -0.12 -0.01 0.04 -0.04 1.80 1.67 1ut3A9 ARG 35 HG2 -0.06 0.16 -0.30 -0.04 1.67 1.43 1ut3A9 ARG 35 HG3 -0.06 0.19 -0.14 -0.04 1.67 1.61 1ut3A9 ARG 35 HD2 -0.05 -0.11 -0.15 -0.04 3.22 2.87 1ut3A9 ARG 35 HD3 -0.06 -0.09 -0.08 -0.04 3.22 2.95 1ut3A9 ARG 36 H -0.16 0.27 0.26 -0.55 8.46 8.28 1ut3A9 ARG 36 HA 0.06 0.03 0.46 -0.75 4.34 4.14 1ut3A9 ARG 36 HB2 0.31 -0.03 0.05 -0.04 1.90 2.19 1ut3A9 ARG 36 HB3 0.37 0.01 0.14 -0.04 1.80 2.28 1ut3A9 ARG 36 HG2 0.22 0.24 0.25 -0.04 1.67 2.33 1ut3A9 ARG 36 HG3 0.49 -0.06 0.08 -0.04 1.67 2.14 1ut3A9 ARG 36 HD2 0.18 -0.04 0.02 -0.04 3.22 3.33 1ut3A9 ARG 36 HD3 0.23 0.02 0.06 -0.04 3.22 3.48 1ut3A9 VAL 37 H 0.05 0.26 0.21 -0.55 8.24 8.21 1ut3A9 VAL 37 HA -0.12 0.22 0.91 -0.75 4.13 4.39 1ut3A9 VAL 37 HB -0.05 -0.02 0.23 -0.04 2.12 2.24 1ut3A9 VAL 37 HG13 -0.11 -0.00 0.03 -0.04 0.97 0.84 1ut3A9 VAL 37 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.77 1ut3A9 TRP 38 H 0.05 0.18 -0.30 -0.55 7.97 7.36 1ut3A9 TRP 38 HA -0.03 0.19 0.45 -0.75 4.62 4.47 1ut3A9 TRP 38 HB2 -0.01 0.01 0.05 -0.04 3.23 3.24 1ut3A9 TRP 38 HB3 -0.01 0.01 0.00 -0.04 3.23 3.19 1ut3A9 TRP 38 HD1 0.01 -0.00 -0.10 -0.04 7.22 7.09 1ut3A9 TRP 38 HE1 0.01 0.04 0.01 -0.04 10.20 10.22 1ut3A9 TRP 38 HE3 -0.01 0.00 0.01 -0.04 7.59 7.56 1ut3A9 TRP 38 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1ut3A9 TRP 38 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.07 1ut3A9 TRP 38 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.13