============================================================================= 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 6.661 3.193 -2.226 -99.200 -91.000 PHE 11 1.000 -3.722 0.035 3.973 -99.200 -91.000 PHE 19 1.000 -12.947 -5.965 -1.761 -99.200 -91.000 PHE 30 1.000 9.284 -11.133 -0.128 -99.200 -91.000 TRP 38 1.040 -9.686 7.136 -0.690 -99.200 -91.000 TRP6 38 1.020 -7.845 7.135 0.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A6 SER 1 HA 0.04 -0.09 0.13 -0.75 4.49 3.82 1ut3A6 SER 1 HB2 -0.14 -0.25 0.12 -0.04 3.95 3.64 1ut3A6 SER 1 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1ut3A6 PHE 2 H -0.20 0.11 0.03 -0.55 8.34 7.74 1ut3A6 PHE 2 HA 0.01 -0.06 0.20 -0.75 4.62 4.01 1ut3A6 PHE 2 HB2 0.01 0.39 -0.07 -0.04 3.15 3.44 1ut3A6 PHE 2 HB3 0.00 -0.15 0.17 -0.04 3.06 3.04 1ut3A6 PHE 2 HD2 -0.01 -0.04 -0.26 -0.04 7.28 6.93 1ut3A6 PHE 2 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.13 1ut3A6 PHE 2 HZ -0.02 -0.02 -0.10 -0.04 7.32 7.15 1ut3A6 GLY 3 H 0.04 -0.02 -0.40 -0.55 8.43 7.52 1ut3A6 GLY 3 HA2 0.05 0.09 0.21 -0.51 4.01 3.85 1ut3A6 GLY 3 HA3 0.07 0.24 0.75 -0.51 4.01 4.56 1ut3A6 LEU 4 H 0.01 0.06 -0.05 -0.55 8.37 7.84 1ut3A6 LEU 4 HA 0.03 0.24 0.80 -0.75 4.35 4.67 1ut3A6 LEU 4 HB2 -0.00 0.04 0.09 -0.04 1.64 1.72 1ut3A6 LEU 4 HB3 0.01 -0.00 0.15 -0.04 1.64 1.76 1ut3A6 LEU 4 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 1ut3A6 LEU 4 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1ut3A6 LEU 4 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1ut3A6 CYS 5 H 0.04 0.31 -0.77 -0.55 8.50 7.53 1ut3A6 CYS 5 HA -0.04 0.12 0.22 -0.75 4.58 4.13 1ut3A6 CYS 5 HB2 0.08 0.08 -0.20 -0.04 2.97 2.89 1ut3A6 CYS 5 HB3 0.07 -0.06 -0.29 -0.04 2.97 2.65 1ut3A6 ARG 6 H 0.08 0.08 -0.38 -0.55 8.46 7.69 1ut3A6 ARG 6 HA 0.17 0.46 0.17 -0.75 4.34 4.39 1ut3A6 ARG 6 HB2 0.08 -0.06 0.04 -0.04 1.90 1.92 1ut3A6 ARG 6 HB3 0.11 0.10 0.00 -0.04 1.80 1.97 1ut3A6 ARG 6 HG2 0.21 0.02 0.14 -0.04 1.67 2.00 1ut3A6 ARG 6 HG3 0.12 -0.12 0.06 -0.04 1.67 1.69 1ut3A6 ARG 6 HD2 0.09 0.03 0.05 -0.04 3.22 3.36 1ut3A6 ARG 6 HD3 0.07 0.01 0.04 -0.04 3.22 3.30 1ut3A6 LEU 7 H 0.06 0.00 -0.25 -0.55 8.37 7.63 1ut3A6 LEU 7 HA 0.06 0.15 0.50 -0.75 4.35 4.31 1ut3A6 LEU 7 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 1ut3A6 LEU 7 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1ut3A6 LEU 7 HG 0.03 -0.05 0.08 -0.04 1.64 1.66 1ut3A6 LEU 7 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1ut3A6 LEU 7 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1ut3A6 ARG 8 H 0.03 0.32 -0.24 -0.55 8.46 8.02 1ut3A6 ARG 8 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1ut3A6 ARG 8 HB2 -0.02 -0.00 -0.01 -0.04 1.90 1.83 1ut3A6 ARG 8 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.73 1ut3A6 ARG 8 HG2 -0.01 -0.07 0.10 -0.04 1.67 1.64 1ut3A6 ARG 8 HG3 -0.02 0.17 -0.10 -0.04 1.67 1.68 1ut3A6 ARG 8 HD2 -0.13 -0.10 -0.17 -0.04 3.22 2.78 1ut3A6 ARG 8 HD3 -0.18 -0.09 -0.10 -0.04 3.22 2.81 1ut3A6 ARG 9 H 0.08 0.30 -0.41 -0.55 8.46 7.87 1ut3A6 ARG 9 HA 0.31 0.03 0.28 -0.75 4.34 4.21 1ut3A6 ARG 9 HB2 0.14 0.37 0.39 -0.04 1.90 2.76 1ut3A6 ARG 9 HB3 0.10 -0.10 -0.04 -0.04 1.80 1.72 1ut3A6 ARG 9 HG2 0.23 -0.07 -0.09 -0.04 1.67 1.69 1ut3A6 ARG 9 HG3 0.74 -0.01 0.04 -0.04 1.67 2.40 1ut3A6 ARG 9 HD2 0.15 -0.03 0.01 -0.04 3.22 3.31 1ut3A6 ARG 9 HD3 0.37 -0.04 0.01 -0.04 3.22 3.51 1ut3A6 GLY 10 H 0.33 0.31 0.19 -0.55 8.43 8.71 1ut3A6 GLY 10 HA2 -0.06 0.12 0.76 -0.51 4.01 4.31 1ut3A6 GLY 10 HA3 -0.03 -0.14 0.38 -0.51 4.01 3.71 1ut3A6 PHE 11 H -0.23 0.18 -0.11 -0.55 8.34 7.63 1ut3A6 PHE 11 HA 0.04 -0.09 0.22 -0.75 4.62 4.04 1ut3A6 PHE 11 HB2 0.03 0.01 0.02 -0.04 3.15 3.16 1ut3A6 PHE 11 HB3 0.04 0.23 0.01 -0.04 3.06 3.30 1ut3A6 PHE 11 HD2 -0.01 0.00 -0.35 -0.04 7.28 6.89 1ut3A6 PHE 11 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 1ut3A6 PHE 11 HZ -0.04 -0.08 -0.11 -0.04 7.32 7.04 1ut3A6 CYS 12 H 0.16 0.11 0.05 -0.55 8.50 8.27 1ut3A6 CYS 12 HA 0.01 0.17 0.79 -0.75 4.58 4.80 1ut3A6 CYS 12 HB2 0.11 -0.04 -0.02 -0.04 2.97 2.98 1ut3A6 CYS 12 HB3 0.10 0.00 0.11 -0.04 2.97 3.14 1ut3A6 ALA 13 H 0.02 0.95 0.38 -0.55 8.40 9.20 1ut3A6 ALA 13 HA 0.13 0.12 0.96 -0.75 4.34 4.80 1ut3A6 ALA 13 HB3 0.18 0.09 -0.06 -0.04 1.41 1.58 1ut3A6 ARG 14 H 0.07 0.17 0.16 -0.55 8.46 8.30 1ut3A6 ARG 14 HA 0.05 -0.07 0.56 -0.75 4.34 4.13 1ut3A6 ARG 14 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 1ut3A6 ARG 14 HB3 0.04 0.05 0.15 -0.04 1.80 1.99 1ut3A6 ARG 14 HG2 0.04 0.05 -0.19 -0.04 1.67 1.53 1ut3A6 ARG 14 HG3 0.03 -0.09 0.03 -0.04 1.67 1.60 1ut3A6 ARG 14 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 1ut3A6 ARG 14 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1ut3A6 GLY 15 H 0.09 0.03 -0.07 -0.55 8.43 7.93 1ut3A6 GLY 15 HA2 0.07 0.11 0.55 -0.51 4.01 4.23 1ut3A6 GLY 15 HA3 0.12 -0.02 0.38 -0.51 4.01 3.98 1ut3A6 ARG 16 H 0.05 0.63 -0.28 -0.55 8.46 8.30 1ut3A6 ARG 16 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1ut3A6 ARG 16 HB2 0.02 -0.04 0.15 -0.04 1.90 1.98 1ut3A6 ARG 16 HB3 0.02 0.17 -0.07 -0.04 1.80 1.87 1ut3A6 ARG 16 HG2 0.04 -0.09 -0.19 -0.04 1.67 1.38 1ut3A6 ARG 16 HG3 0.04 0.08 -0.33 -0.04 1.67 1.43 1ut3A6 ARG 16 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1ut3A6 ARG 16 HD3 0.03 -0.06 -0.07 -0.04 3.22 3.08 1ut3A6 CYS 17 H 0.02 0.14 0.07 -0.55 8.50 8.18 1ut3A6 CYS 17 HA 0.15 0.17 0.83 -0.75 4.58 4.97 1ut3A6 CYS 17 HB2 -0.01 0.23 -0.05 -0.04 2.97 3.10 1ut3A6 CYS 17 HB3 0.19 -0.09 0.07 -0.04 2.97 3.10 1ut3A6 ARG 18 H 0.22 0.07 0.05 -0.55 8.46 8.24 1ut3A6 ARG 18 HA 0.10 0.18 0.66 -0.75 4.34 4.52 1ut3A6 ARG 18 HB2 0.11 0.01 0.03 -0.04 1.90 2.01 1ut3A6 ARG 18 HB3 0.11 -0.05 0.09 -0.04 1.80 1.91 1ut3A6 ARG 18 HG2 0.05 0.01 0.00 -0.04 1.67 1.69 1ut3A6 ARG 18 HG3 0.07 0.01 0.03 -0.04 1.67 1.75 1ut3A6 ARG 18 HD2 0.05 0.03 -0.08 -0.04 3.22 3.18 1ut3A6 ARG 18 HD3 0.09 -0.01 -0.40 -0.04 3.22 2.85 1ut3A6 PHE 19 H 0.21 0.09 0.12 -0.55 8.34 8.20 1ut3A6 PHE 19 HA 0.01 0.12 0.41 -0.75 4.62 4.40 1ut3A6 PHE 19 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 1ut3A6 PHE 19 HB3 0.01 -0.01 0.16 -0.04 3.06 3.17 1ut3A6 PHE 19 HD2 0.00 0.00 -0.01 -0.04 7.28 7.24 1ut3A6 PHE 19 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1ut3A6 PHE 19 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1ut3A6 PRO 20 HA -0.47 0.13 0.38 -0.51 4.44 3.97 1ut3A6 PRO 20 HB2 -0.02 -0.01 0.14 -0.04 2.28 2.34 1ut3A6 PRO 20 HB3 -0.06 0.08 0.11 -0.04 2.02 2.10 1ut3A6 PRO 20 HG2 0.08 0.04 0.03 -0.04 2.03 2.14 1ut3A6 PRO 20 HG3 0.20 0.06 0.04 -0.04 2.03 2.28 1ut3A6 PRO 20 HD2 0.08 0.06 -0.09 -0.04 3.68 3.69 1ut3A6 PRO 20 HD3 0.28 0.02 0.16 -0.04 3.65 4.07 1ut3A6 SER 21 H -0.20 0.74 -0.82 -0.55 8.46 7.62 1ut3A6 SER 21 HA -0.20 0.16 0.49 -0.75 4.49 4.19 1ut3A6 SER 21 HB2 -0.21 0.02 -0.38 -0.04 3.95 3.33 1ut3A6 SER 21 HB3 0.23 0.02 -0.33 -0.04 3.93 3.81 1ut3A6 ILE 22 H -0.23 0.49 0.10 -0.55 8.25 8.06 1ut3A6 ILE 22 HA -0.12 0.24 0.90 -0.75 4.18 4.44 1ut3A6 ILE 22 HB -0.10 0.07 0.01 -0.04 1.89 1.84 1ut3A6 ILE 22 HG12 -0.19 0.05 0.04 -0.04 1.49 1.35 1ut3A6 ILE 22 HG13 -0.14 -0.07 -0.09 -0.04 1.21 0.86 1ut3A6 ILE 22 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.66 1ut3A6 ILE 22 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.69 1ut3A6 PRO 23 HA -0.12 0.08 0.41 -0.51 4.44 4.30 1ut3A6 PRO 23 HB2 -0.06 0.03 0.06 -0.04 2.28 2.27 1ut3A6 PRO 23 HB3 -0.07 -0.02 0.00 -0.04 2.02 1.89 1ut3A6 PRO 23 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 1ut3A6 PRO 23 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1ut3A6 PRO 23 HD2 -0.07 0.10 0.20 -0.04 3.68 3.87 1ut3A6 PRO 23 HD3 -0.08 0.25 0.27 -0.04 3.65 4.05 1ut3A6 ILE 24 H -0.07 0.68 0.55 -0.55 8.25 8.85 1ut3A6 ILE 24 HA -0.03 0.18 0.86 -0.75 4.18 4.43 1ut3A6 ILE 24 HB -0.01 -0.01 0.09 -0.04 1.89 1.91 1ut3A6 ILE 24 HG12 -0.08 0.18 0.09 -0.04 1.49 1.64 1ut3A6 ILE 24 HG13 0.05 -0.00 -0.07 -0.04 1.21 1.15 1ut3A6 ILE 24 HG23 -0.09 0.00 -0.02 -0.04 0.93 0.78 1ut3A6 ILE 24 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.70 1ut3A6 GLY 25 H 0.03 0.19 0.20 -0.55 8.43 8.30 1ut3A6 GLY 25 HA2 0.31 0.12 0.35 -0.51 4.01 4.28 1ut3A6 GLY 25 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1ut3A6 ARG 26 H -0.16 0.18 0.08 -0.55 8.46 8.01 1ut3A6 ARG 26 HA -0.17 0.02 0.67 -0.75 4.34 4.10 1ut3A6 ARG 26 HB2 -0.23 0.04 -0.07 -0.04 1.90 1.60 1ut3A6 ARG 26 HB3 -0.16 -0.07 -0.16 -0.04 1.80 1.38 1ut3A6 ARG 26 HG2 -0.10 0.08 -0.04 -0.04 1.67 1.57 1ut3A6 ARG 26 HG3 -0.11 -0.08 0.03 -0.04 1.67 1.47 1ut3A6 ARG 26 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1ut3A6 ARG 26 HD3 -0.10 0.10 0.09 -0.04 3.22 3.28 1ut3A6 CYS 27 H -0.18 0.42 0.12 -0.55 8.50 8.31 1ut3A6 CYS 27 HA -0.64 0.10 0.40 -0.75 4.58 3.69 1ut3A6 CYS 27 HB2 -0.02 -0.11 -0.07 -0.04 2.97 2.72 1ut3A6 CYS 27 HB3 0.07 0.16 0.04 -0.04 2.97 3.20 1ut3A6 SER 28 H -0.14 0.07 -0.12 -0.55 8.46 7.72 1ut3A6 SER 28 HA -0.09 0.28 0.72 -0.75 4.49 4.64 1ut3A6 SER 28 HB2 0.00 -0.26 0.10 -0.04 3.95 3.75 1ut3A6 SER 28 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1ut3A6 ARG 29 H 0.01 -0.06 0.05 -0.55 8.46 7.89 1ut3A6 ARG 29 HA -0.05 0.15 0.43 -0.75 4.34 4.12 1ut3A6 ARG 29 HB2 0.06 0.26 -0.11 -0.04 1.90 2.06 1ut3A6 ARG 29 HB3 0.28 -0.19 0.05 -0.04 1.80 1.91 1ut3A6 ARG 29 HG2 -0.06 -0.01 -0.14 -0.04 1.67 1.42 1ut3A6 ARG 29 HG3 -0.04 0.04 0.05 -0.04 1.67 1.68 1ut3A6 ARG 29 HD2 0.23 -0.04 -0.01 -0.04 3.22 3.36 1ut3A6 ARG 29 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1ut3A6 PHE 30 H 0.40 0.10 0.17 -0.55 8.34 8.45 1ut3A6 PHE 30 HA -0.03 0.23 0.59 -0.75 4.62 4.65 1ut3A6 PHE 30 HB2 -0.02 -0.08 0.18 -0.04 3.15 3.19 1ut3A6 PHE 30 HB3 -0.02 0.03 0.10 -0.04 3.06 3.14 1ut3A6 PHE 30 HD2 -0.02 -0.06 0.06 -0.04 7.28 7.22 1ut3A6 PHE 30 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 1ut3A6 PHE 30 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1ut3A6 VAL 31 H 0.12 -0.09 0.07 -0.55 8.24 7.79 1ut3A6 VAL 31 HA 0.05 0.08 0.61 -0.75 4.13 4.12 1ut3A6 VAL 31 HB 0.00 -0.13 0.05 -0.04 2.12 2.00 1ut3A6 VAL 31 HG13 0.04 0.04 -0.29 -0.04 0.97 0.71 1ut3A6 VAL 31 HG23 0.04 -0.01 0.07 -0.04 0.95 1.01 1ut3A6 GLN 32 H 0.00 0.64 0.28 -0.55 8.47 8.84 1ut3A6 GLN 32 HA -0.07 0.05 0.96 -0.75 4.36 4.54 1ut3A6 GLN 32 HB2 -0.05 -0.01 -0.06 -0.04 2.15 1.99 1ut3A6 GLN 32 HB3 -0.07 -0.02 -0.12 -0.04 2.02 1.77 1ut3A6 GLN 32 HG2 -0.07 -0.02 -0.17 -0.04 2.40 2.10 1ut3A6 GLN 32 HG3 -0.04 0.23 -0.26 -0.04 2.39 2.28 1ut3A6 GLN 32 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 1ut3A6 GLN 32 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.59 1ut3A6 CYS 33 H -0.02 0.58 0.25 -0.55 8.50 8.76 1ut3A6 CYS 33 HA -0.11 0.24 1.05 -0.75 4.58 5.00 1ut3A6 CYS 33 HB2 0.23 -0.05 -0.08 -0.04 2.97 3.03 1ut3A6 CYS 33 HB3 0.19 0.09 0.15 -0.04 2.97 3.35 1ut3A6 CYS 34 H -0.62 0.68 0.23 -0.55 8.50 8.24 1ut3A6 CYS 34 HA -0.26 0.24 1.05 -0.75 4.58 4.85 1ut3A6 CYS 34 HB2 -0.74 -0.04 -0.09 -0.04 2.97 2.05 1ut3A6 CYS 34 HB3 -0.29 0.05 -0.75 -0.04 2.97 1.94 1ut3A6 ARG 35 H -0.25 0.40 0.21 -0.55 8.46 8.28 1ut3A6 ARG 35 HA -0.32 -0.07 0.56 -0.75 4.34 3.76 1ut3A6 ARG 35 HB2 -0.17 0.07 0.08 -0.04 1.90 1.84 1ut3A6 ARG 35 HB3 -0.25 0.00 0.11 -0.04 1.80 1.61 1ut3A6 ARG 35 HG2 -0.86 0.18 -0.17 -0.04 1.67 0.78 1ut3A6 ARG 35 HG3 -0.20 -0.02 -0.12 -0.04 1.67 1.29 1ut3A6 ARG 35 HD2 -0.20 -0.03 -0.07 -0.04 3.22 2.88 1ut3A6 ARG 35 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 1ut3A6 ARG 36 H -0.64 0.07 0.22 -0.55 8.46 7.54 1ut3A6 ARG 36 HA -0.21 0.26 0.62 -0.75 4.34 4.26 1ut3A6 ARG 36 HB2 -0.79 -0.07 0.14 -0.04 1.90 1.14 1ut3A6 ARG 36 HB3 -0.10 0.06 0.06 -0.04 1.80 1.77 1ut3A6 ARG 36 HG2 0.30 0.06 0.03 -0.04 1.67 2.02 1ut3A6 ARG 36 HG3 0.16 -0.03 0.11 -0.04 1.67 1.87 1ut3A6 ARG 36 HD2 0.07 0.00 0.00 -0.04 3.22 3.26 1ut3A6 ARG 36 HD3 0.37 -0.01 0.03 -0.04 3.22 3.57 1ut3A6 VAL 37 H -0.26 0.64 0.01 -0.55 8.24 8.08 1ut3A6 VAL 37 HA -0.34 0.12 0.49 -0.75 4.13 3.65 1ut3A6 VAL 37 HB -0.20 -0.02 0.13 -0.04 2.12 1.99 1ut3A6 VAL 37 HG13 -0.13 -0.00 0.03 -0.04 0.97 0.83 1ut3A6 VAL 37 HG23 -0.28 0.02 -0.15 -0.04 0.95 0.50 1ut3A6 TRP 38 H -0.74 0.57 -0.62 -0.55 7.97 6.64 1ut3A6 TRP 38 HA 0.00 0.10 0.23 -0.75 4.62 4.20 1ut3A6 TRP 38 HB2 0.01 0.00 0.04 -0.04 3.23 3.23 1ut3A6 TRP 38 HB3 0.01 -0.02 -0.02 -0.04 3.23 3.16 1ut3A6 TRP 38 HD1 -0.00 -0.03 -0.01 -0.04 7.22 7.14 1ut3A6 TRP 38 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 1ut3A6 TRP 38 HE3 0.03 -0.02 0.02 -0.04 7.59 7.57 1ut3A6 TRP 38 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 1ut3A6 TRP 38 HZ3 0.06 0.02 0.08 -0.04 7.13 7.25 1ut3A6 TRP 38 HH2 0.03 -0.08 0.08 -0.04 7.19 7.18