============================================================================= 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 8.522 2.254 4.736 -99.200 -91.000 PHE 11 1.000 -3.575 1.389 3.422 -99.200 -91.000 PHE 19 1.000 -13.282 -7.023 0.521 -99.200 -91.000 PHE 30 1.000 8.927 -10.797 0.272 -99.200 -91.000 TRP 38 1.040 -12.363 1.805 2.635 -99.200 -91.000 TRP6 38 1.020 -13.339 1.949 4.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ut3A1 SER 1 HA 0.11 0.06 0.24 -0.75 4.49 4.15 1ut3A1 SER 1 HB2 0.47 0.04 0.05 -0.04 3.95 4.47 1ut3A1 SER 1 HB3 0.15 -0.08 0.14 -0.04 3.93 4.10 1ut3A1 PHE 2 H 0.05 0.51 0.18 -0.55 8.34 8.53 1ut3A1 PHE 2 HA 0.01 -0.04 0.34 -0.75 4.62 4.17 1ut3A1 PHE 2 HB2 0.01 0.27 0.20 -0.04 3.15 3.58 1ut3A1 PHE 2 HB3 0.01 -0.00 -0.00 -0.04 3.06 3.03 1ut3A1 PHE 2 HD2 0.02 -0.02 -0.27 -0.04 7.28 6.97 1ut3A1 PHE 2 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.26 1ut3A1 PHE 2 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 1ut3A1 GLY 3 H 0.17 0.80 -0.30 -0.55 8.43 8.55 1ut3A1 GLY 3 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 1ut3A1 GLY 3 HA3 0.07 0.12 0.42 -0.51 4.01 4.11 1ut3A1 LEU 4 H 0.06 0.10 -0.35 -0.55 8.37 7.63 1ut3A1 LEU 4 HA 0.02 0.10 0.41 -0.75 4.35 4.13 1ut3A1 LEU 4 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 1ut3A1 LEU 4 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1ut3A1 LEU 4 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 1ut3A1 LEU 4 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1ut3A1 LEU 4 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1ut3A1 CYS 5 H 0.02 0.27 -0.95 -0.55 8.50 7.29 1ut3A1 CYS 5 HA -0.02 0.13 0.71 -0.75 4.58 4.65 1ut3A1 CYS 5 HB2 -0.05 0.08 -0.32 -0.04 2.97 2.64 1ut3A1 CYS 5 HB3 -0.07 0.07 -0.07 -0.04 2.97 2.86 1ut3A1 ARG 6 H -0.05 0.06 0.11 -0.55 8.46 8.03 1ut3A1 ARG 6 HA -0.01 -0.12 0.38 -0.75 4.34 3.83 1ut3A1 ARG 6 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.80 1ut3A1 ARG 6 HB3 0.03 0.28 0.01 -0.04 1.80 2.08 1ut3A1 ARG 6 HG2 0.03 0.01 0.13 -0.04 1.67 1.80 1ut3A1 ARG 6 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 1ut3A1 ARG 6 HD2 0.08 0.04 -0.00 -0.04 3.22 3.30 1ut3A1 ARG 6 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 1ut3A1 LEU 7 H -0.02 -0.08 -0.39 -0.55 8.37 7.35 1ut3A1 LEU 7 HA 0.00 0.23 0.46 -0.75 4.35 4.28 1ut3A1 LEU 7 HB2 -0.01 -0.16 0.06 -0.04 1.64 1.49 1ut3A1 LEU 7 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.60 1ut3A1 LEU 7 HG -0.01 -0.10 -0.25 -0.04 1.64 1.25 1ut3A1 LEU 7 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1ut3A1 LEU 7 HD23 0.00 0.05 -0.10 -0.04 0.89 0.80 1ut3A1 ARG 8 H -0.02 -0.10 0.01 -0.55 8.46 7.80 1ut3A1 ARG 8 HA -0.01 0.26 0.78 -0.75 4.34 4.62 1ut3A1 ARG 8 HB2 -0.02 -0.12 0.09 -0.04 1.90 1.82 1ut3A1 ARG 8 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 1ut3A1 ARG 8 HG2 -0.01 0.08 -0.11 -0.04 1.67 1.59 1ut3A1 ARG 8 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.56 1ut3A1 ARG 8 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1ut3A1 ARG 8 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1ut3A1 ARG 9 H -0.02 -0.11 0.03 -0.55 8.46 7.81 1ut3A1 ARG 9 HA 0.02 0.18 0.24 -0.75 4.34 4.03 1ut3A1 ARG 9 HB2 -0.00 0.22 -0.21 -0.04 1.90 1.87 1ut3A1 ARG 9 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1ut3A1 ARG 9 HG2 0.07 -0.05 0.13 -0.04 1.67 1.78 1ut3A1 ARG 9 HG3 0.01 0.08 0.09 -0.04 1.67 1.81 1ut3A1 ARG 9 HD2 -0.03 0.04 0.02 -0.04 3.22 3.22 1ut3A1 ARG 9 HD3 -0.01 -0.07 0.06 -0.04 3.22 3.16 1ut3A1 GLY 10 H -0.03 -0.06 0.05 -0.55 8.43 7.85 1ut3A1 GLY 10 HA2 -0.11 -0.10 0.29 -0.51 4.01 3.58 1ut3A1 GLY 10 HA3 -0.19 0.22 0.56 -0.51 4.01 4.09 1ut3A1 PHE 11 H -0.60 0.59 0.23 -0.55 8.34 8.01 1ut3A1 PHE 11 HA -0.04 0.14 0.91 -0.75 4.62 4.87 1ut3A1 PHE 11 HB2 -0.02 0.02 -0.00 -0.04 3.15 3.11 1ut3A1 PHE 11 HB3 -0.03 0.01 -0.03 -0.04 3.06 2.97 1ut3A1 PHE 11 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.10 1ut3A1 PHE 11 HE2 -0.02 -0.11 -0.07 -0.04 7.38 7.14 1ut3A1 PHE 11 HZ 0.03 -0.02 -0.22 -0.04 7.32 7.07 1ut3A1 CYS 12 H 0.06 0.14 0.13 -0.55 8.50 8.28 1ut3A1 CYS 12 HA -0.12 0.23 0.64 -0.75 4.58 4.58 1ut3A1 CYS 12 HB2 -0.07 -0.00 0.10 -0.04 2.97 2.96 1ut3A1 CYS 12 HB3 -0.24 -0.03 -0.08 -0.04 2.97 2.58 1ut3A1 ALA 13 H -0.02 0.74 0.35 -0.55 8.40 8.93 1ut3A1 ALA 13 HA 0.11 0.14 0.91 -0.75 4.34 4.75 1ut3A1 ALA 13 HB3 0.16 0.03 -0.09 -0.04 1.41 1.47 1ut3A1 ARG 14 H 0.07 0.16 0.07 -0.55 8.46 8.21 1ut3A1 ARG 14 HA 0.07 -0.06 0.46 -0.75 4.34 4.06 1ut3A1 ARG 14 HB2 0.06 0.01 0.08 -0.04 1.90 2.00 1ut3A1 ARG 14 HB3 0.06 0.03 0.14 -0.04 1.80 1.99 1ut3A1 ARG 14 HG2 0.07 0.03 -0.27 -0.04 1.67 1.46 1ut3A1 ARG 14 HG3 0.07 -0.05 -0.03 -0.04 1.67 1.62 1ut3A1 ARG 14 HD2 0.04 0.02 -0.02 -0.04 3.22 3.22 1ut3A1 ARG 14 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1ut3A1 GLY 15 H 0.10 0.01 0.04 -0.55 8.43 8.04 1ut3A1 GLY 15 HA2 0.08 0.01 0.51 -0.51 4.01 4.09 1ut3A1 GLY 15 HA3 0.10 0.03 0.31 -0.51 4.01 3.94 1ut3A1 ARG 16 H 0.04 0.06 0.18 -0.55 8.46 8.19 1ut3A1 ARG 16 HA 0.01 0.05 0.55 -0.75 4.34 4.20 1ut3A1 ARG 16 HB2 0.04 -0.01 0.08 -0.04 1.90 1.97 1ut3A1 ARG 16 HB3 0.03 0.09 0.06 -0.04 1.80 1.93 1ut3A1 ARG 16 HG2 -0.01 0.02 0.03 -0.04 1.67 1.68 1ut3A1 ARG 16 HG3 0.01 -0.08 0.07 -0.04 1.67 1.64 1ut3A1 ARG 16 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1ut3A1 ARG 16 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 1ut3A1 CYS 17 H 0.02 0.07 0.13 -0.55 8.50 8.17 1ut3A1 CYS 17 HA 0.07 -0.01 0.34 -0.75 4.58 4.22 1ut3A1 CYS 17 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 1ut3A1 CYS 17 HB3 0.04 0.13 -0.15 -0.04 2.97 2.94 1ut3A1 ARG 18 H 0.16 0.02 0.05 -0.55 8.46 8.13 1ut3A1 ARG 18 HA 0.13 0.10 0.40 -0.75 4.34 4.21 1ut3A1 ARG 18 HB2 0.21 -0.01 -0.05 -0.04 1.90 2.01 1ut3A1 ARG 18 HB3 0.17 -0.04 0.03 -0.04 1.80 1.91 1ut3A1 ARG 18 HG2 0.11 -0.00 -0.00 -0.04 1.67 1.74 1ut3A1 ARG 18 HG3 0.11 0.04 0.01 -0.04 1.67 1.79 1ut3A1 ARG 18 HD2 0.16 -0.07 0.04 -0.04 3.22 3.32 1ut3A1 ARG 18 HD3 0.19 0.00 -0.03 -0.04 3.22 3.35 1ut3A1 PHE 19 H 0.24 0.07 0.11 -0.55 8.34 8.21 1ut3A1 PHE 19 HA 0.03 0.09 0.36 -0.75 4.62 4.35 1ut3A1 PHE 19 HB2 0.01 -0.00 0.13 -0.04 3.15 3.25 1ut3A1 PHE 19 HB3 0.01 -0.02 0.15 -0.04 3.06 3.16 1ut3A1 PHE 19 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1ut3A1 PHE 19 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 1ut3A1 PHE 19 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 1ut3A1 PRO 20 HA -0.38 0.16 0.46 -0.51 4.44 4.18 1ut3A1 PRO 20 HB2 0.33 -0.04 0.16 -0.04 2.28 2.70 1ut3A1 PRO 20 HB3 -0.45 0.04 0.05 -0.04 2.02 1.61 1ut3A1 PRO 20 HG2 0.19 0.03 0.01 -0.04 2.03 2.22 1ut3A1 PRO 20 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 1ut3A1 PRO 20 HD2 0.19 0.08 -0.20 -0.04 3.68 3.70 1ut3A1 PRO 20 HD3 0.30 0.02 0.10 -0.04 3.65 4.03 1ut3A1 SER 21 H -0.00 0.66 -0.71 -0.55 8.46 7.86 1ut3A1 SER 21 HA 0.14 0.11 0.60 -0.75 4.49 4.58 1ut3A1 SER 21 HB2 0.16 -0.00 -0.12 -0.04 3.95 3.94 1ut3A1 SER 21 HB3 0.14 -0.05 -0.23 -0.04 3.93 3.75 1ut3A1 ILE 22 H -0.01 0.74 0.23 -0.55 8.25 8.65 1ut3A1 ILE 22 HA -0.02 0.27 0.92 -0.75 4.18 4.59 1ut3A1 ILE 22 HB -0.03 0.02 -0.03 -0.04 1.89 1.81 1ut3A1 ILE 22 HG12 -0.01 0.17 0.02 -0.04 1.49 1.63 1ut3A1 ILE 22 HG13 -0.05 -0.18 0.07 -0.04 1.21 1.00 1ut3A1 ILE 22 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1ut3A1 ILE 22 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1ut3A1 PRO 23 HA -0.09 0.03 0.43 -0.51 4.44 4.30 1ut3A1 PRO 23 HB2 -0.05 0.06 0.16 -0.04 2.28 2.41 1ut3A1 PRO 23 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1ut3A1 PRO 23 HG2 -0.03 0.05 0.12 -0.04 2.03 2.12 1ut3A1 PRO 23 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 1ut3A1 PRO 23 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 1ut3A1 PRO 23 HD3 -0.02 0.26 0.25 -0.04 3.65 4.09 1ut3A1 ILE 24 H -0.10 0.38 0.21 -0.55 8.25 8.19 1ut3A1 ILE 24 HA -0.05 0.07 0.40 -0.75 4.18 3.84 1ut3A1 ILE 24 HB -0.05 -0.01 0.08 -0.04 1.89 1.86 1ut3A1 ILE 24 HG12 -0.13 0.15 0.24 -0.04 1.49 1.70 1ut3A1 ILE 24 HG13 -0.09 0.00 -0.06 -0.04 1.21 1.03 1ut3A1 ILE 24 HG23 -0.06 -0.01 0.03 -0.04 0.93 0.85 1ut3A1 ILE 24 HD13 -0.08 -0.05 0.00 -0.04 0.88 0.72 1ut3A1 GLY 25 H -0.09 0.17 -0.16 -0.55 8.43 7.81 1ut3A1 GLY 25 HA2 -0.06 0.05 0.27 -0.51 4.01 3.76 1ut3A1 GLY 25 HA3 -0.05 0.18 0.45 -0.51 4.01 4.09 1ut3A1 ARG 26 H -0.04 0.25 0.11 -0.55 8.46 8.23 1ut3A1 ARG 26 HA -0.06 -0.05 1.04 -0.75 4.34 4.51 1ut3A1 ARG 26 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 1ut3A1 ARG 26 HB3 -0.02 0.28 -0.01 -0.04 1.80 2.01 1ut3A1 ARG 26 HG2 -0.04 0.03 -0.13 -0.04 1.67 1.48 1ut3A1 ARG 26 HG3 -0.04 -0.11 -0.14 -0.04 1.67 1.34 1ut3A1 ARG 26 HD2 -0.02 0.16 0.02 -0.04 3.22 3.34 1ut3A1 ARG 26 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1ut3A1 CYS 27 H -0.10 0.22 0.07 -0.55 8.50 8.14 1ut3A1 CYS 27 HA -0.18 0.03 0.45 -0.75 4.58 4.13 1ut3A1 CYS 27 HB2 -0.27 -0.00 -0.29 -0.04 2.97 2.37 1ut3A1 CYS 27 HB3 -0.25 0.07 -0.30 -0.04 2.97 2.44 1ut3A1 SER 28 H -0.05 0.64 -0.05 -0.55 8.46 8.46 1ut3A1 SER 28 HA 0.06 0.21 0.58 -0.75 4.49 4.58 1ut3A1 SER 28 HB2 0.12 0.10 -0.17 -0.04 3.95 3.96 1ut3A1 SER 28 HB3 0.07 -0.16 0.09 -0.04 3.93 3.89 1ut3A1 ARG 29 H 0.12 0.05 0.13 -0.55 8.46 8.21 1ut3A1 ARG 29 HA 0.09 0.23 0.64 -0.75 4.34 4.53 1ut3A1 ARG 29 HB2 0.13 0.04 0.10 -0.04 1.90 2.12 1ut3A1 ARG 29 HB3 0.27 -0.12 0.17 -0.04 1.80 2.08 1ut3A1 ARG 29 HG2 0.26 -0.00 -0.01 -0.04 1.67 1.88 1ut3A1 ARG 29 HG3 0.30 0.03 -0.17 -0.04 1.67 1.79 1ut3A1 ARG 29 HD2 0.07 0.05 0.06 -0.04 3.22 3.36 1ut3A1 ARG 29 HD3 0.09 0.00 0.00 -0.04 3.22 3.27 1ut3A1 PHE 30 H 0.33 -0.03 0.13 -0.55 8.34 8.21 1ut3A1 PHE 30 HA 0.00 0.25 0.72 -0.75 4.62 4.84 1ut3A1 PHE 30 HB2 0.02 -0.06 0.14 -0.04 3.15 3.20 1ut3A1 PHE 30 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 1ut3A1 PHE 30 HD2 0.01 -0.10 -0.09 -0.04 7.28 7.06 1ut3A1 PHE 30 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1ut3A1 PHE 30 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1ut3A1 VAL 31 H 0.15 -0.11 0.01 -0.55 8.24 7.74 1ut3A1 VAL 31 HA 0.05 0.21 0.63 -0.75 4.13 4.27 1ut3A1 VAL 31 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 1ut3A1 VAL 31 HG13 -0.07 0.08 -0.25 -0.04 0.97 0.69 1ut3A1 VAL 31 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.97 1ut3A1 GLN 32 H -0.00 0.56 0.38 -0.55 8.47 8.86 1ut3A1 GLN 32 HA -0.06 0.03 0.81 -0.75 4.36 4.38 1ut3A1 GLN 32 HB2 -0.03 0.04 0.10 -0.04 2.15 2.22 1ut3A1 GLN 32 HB3 -0.07 0.00 0.09 -0.04 2.02 2.00 1ut3A1 GLN 32 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.26 1ut3A1 GLN 32 HG3 -0.03 0.29 0.07 -0.04 2.39 2.68 1ut3A1 GLN 32 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.88 1ut3A1 GLN 32 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 1ut3A1 CYS 33 H -0.11 0.80 0.19 -0.55 8.50 8.84 1ut3A1 CYS 33 HA -0.19 0.25 0.62 -0.75 4.58 4.51 1ut3A1 CYS 33 HB2 -0.13 -0.01 -0.52 -0.04 2.97 2.26 1ut3A1 CYS 33 HB3 -0.12 -0.04 -0.21 -0.04 2.97 2.56 1ut3A1 CYS 34 H -0.26 0.29 -0.22 -0.55 8.50 7.75 1ut3A1 CYS 34 HA -0.25 0.09 0.42 -0.75 4.58 4.09 1ut3A1 CYS 34 HB2 -0.59 0.03 -0.00 -0.04 2.97 2.37 1ut3A1 CYS 34 HB3 -0.18 0.01 -0.20 -0.04 2.97 2.56 1ut3A1 ARG 35 H -0.24 0.78 0.46 -0.55 8.46 8.91 1ut3A1 ARG 35 HA -0.32 0.14 0.98 -0.75 4.34 4.38 1ut3A1 ARG 35 HB2 -0.14 -0.06 0.09 -0.04 1.90 1.74 1ut3A1 ARG 35 HB3 -0.10 0.01 0.22 -0.04 1.80 1.89 1ut3A1 ARG 35 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 1ut3A1 ARG 35 HG3 -0.03 0.34 -0.10 -0.04 1.67 1.83 1ut3A1 ARG 35 HD2 -0.04 0.04 0.07 -0.04 3.22 3.25 1ut3A1 ARG 35 HD3 -0.06 -0.17 -0.13 -0.04 3.22 2.82 1ut3A1 ARG 36 H 0.07 0.16 0.20 -0.55 8.46 8.35 1ut3A1 ARG 36 HA 0.24 0.19 0.54 -0.75 4.34 4.56 1ut3A1 ARG 36 HB2 -0.00 0.02 0.15 -0.04 1.90 2.02 1ut3A1 ARG 36 HB3 -0.08 -0.10 0.10 -0.04 1.80 1.68 1ut3A1 ARG 36 HG2 0.42 0.01 0.11 -0.04 1.67 2.17 1ut3A1 ARG 36 HG3 -0.25 0.01 0.07 -0.04 1.67 1.46 1ut3A1 ARG 36 HD2 -0.49 -0.04 0.08 -0.04 3.22 2.73 1ut3A1 ARG 36 HD3 0.32 0.14 0.09 -0.04 3.22 3.73 1ut3A1 VAL 37 H 0.39 0.30 0.09 -0.55 8.24 8.47 1ut3A1 VAL 37 HA 0.10 0.21 0.71 -0.75 4.13 4.39 1ut3A1 VAL 37 HB 0.04 0.05 -0.19 -0.04 2.12 1.98 1ut3A1 VAL 37 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 1ut3A1 VAL 37 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 1ut3A1 TRP 38 H 0.43 0.09 -0.11 -0.55 7.97 7.84 1ut3A1 TRP 38 HA -0.03 0.16 0.33 -0.75 4.62 4.32 1ut3A1 TRP 38 HB2 0.00 0.01 0.07 -0.04 3.23 3.27 1ut3A1 TRP 38 HB3 -0.00 0.04 0.07 -0.04 3.23 3.29 1ut3A1 TRP 38 HD1 -0.01 -0.27 0.03 -0.04 7.22 6.93 1ut3A1 TRP 38 HE1 0.01 0.11 0.07 -0.04 10.20 10.34 1ut3A1 TRP 38 HE3 0.00 0.00 0.02 -0.04 7.59 7.58 1ut3A1 TRP 38 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.40 1ut3A1 TRP 38 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1ut3A1 TRP 38 HH2 0.00 -0.00 0.01 -0.04 7.19 7.15