============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 -3.159 21.002 0.745 -99.200 -91.000 PHE 3 1.000 -0.101 18.993 4.237 -99.200 -91.000 PHE 15 1.000 1.684 4.969 2.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xc0A16 GLY 1 HA2 0.01 -0.10 0.08 -0.51 4.01 3.48 1xc0A16 GLY 1 HA3 0.02 -0.02 0.09 -0.51 4.01 3.59 1xc0A16 PHE 2 H 0.03 -0.05 -0.01 -0.55 8.34 7.76 1xc0A16 PHE 2 HA 0.09 0.22 0.62 -0.75 4.62 4.80 1xc0A16 PHE 2 HB2 0.10 0.17 -0.28 -0.04 3.15 3.10 1xc0A16 PHE 2 HB3 0.12 -0.34 0.12 -0.04 3.06 2.91 1xc0A16 PHE 2 HD2 0.27 -0.01 0.05 -0.04 7.28 7.55 1xc0A16 PHE 2 HE2 0.05 0.01 0.00 -0.04 7.38 7.41 1xc0A16 PHE 2 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1xc0A16 PHE 3 H -0.54 -0.20 0.22 -0.55 8.34 7.26 1xc0A16 PHE 3 HA -0.02 0.30 0.85 -0.75 4.62 5.00 1xc0A16 PHE 3 HB2 -0.18 0.07 0.03 -0.04 3.15 3.03 1xc0A16 PHE 3 HB3 -0.43 0.16 -0.22 -0.04 3.06 2.53 1xc0A16 PHE 3 HD2 -0.59 0.11 -0.12 -0.04 7.28 6.64 1xc0A16 PHE 3 HE2 -0.01 0.13 0.04 -0.04 7.38 7.50 1xc0A16 PHE 3 HZ -0.04 0.11 -0.02 -0.04 7.32 7.33 1xc0A16 ALA 4 H -1.53 -0.27 0.24 -0.55 8.40 6.29 1xc0A16 ALA 4 HA -0.14 0.20 0.56 -0.75 4.34 4.21 1xc0A16 ALA 4 HB3 0.08 0.07 -0.06 -0.04 1.41 1.46 1xc0A16 LEU 5 H -0.92 0.06 0.23 -0.55 8.37 7.20 1xc0A16 LEU 5 HA -0.14 0.32 0.95 -0.75 4.35 4.72 1xc0A16 LEU 5 HB2 -0.02 0.03 0.12 -0.04 1.64 1.74 1xc0A16 LEU 5 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 1xc0A16 LEU 5 HG 0.20 -0.13 0.03 -0.04 1.64 1.71 1xc0A16 LEU 5 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1xc0A16 LEU 5 HD23 0.22 0.04 -0.01 -0.04 0.89 1.10 1xc0A16 ILE 6 H -1.26 -0.19 0.13 -0.55 8.25 6.38 1xc0A16 ILE 6 HA 0.09 0.08 0.38 -0.75 4.18 3.97 1xc0A16 ILE 6 HB 0.17 0.00 0.11 -0.04 1.89 2.13 1xc0A16 ILE 6 HG12 0.16 -0.01 -0.05 -0.04 1.49 1.55 1xc0A16 ILE 6 HG13 0.24 0.14 -0.21 -0.04 1.21 1.35 1xc0A16 ILE 6 HG23 -0.24 -0.07 0.04 -0.04 0.93 0.62 1xc0A16 ILE 6 HD13 0.03 0.05 -0.35 -0.04 0.88 0.57 1xc0A16 PRO 7 HA 0.05 0.13 0.35 -0.51 4.44 4.46 1xc0A16 PRO 7 HB2 0.08 0.06 -0.04 -0.04 2.28 2.33 1xc0A16 PRO 7 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 1xc0A16 PRO 7 HG2 -0.04 0.09 -0.09 -0.04 2.03 1.95 1xc0A16 PRO 7 HG3 -0.04 0.08 -0.06 -0.04 2.03 1.98 1xc0A16 PRO 7 HD2 -0.23 -0.19 -0.67 -0.04 3.68 2.56 1xc0A16 PRO 7 HD3 -0.13 0.05 -0.08 -0.04 3.65 3.45 1xc0A16 LYS 8 H -0.05 0.78 -0.23 -0.55 8.42 8.36 1xc0A16 LYS 8 HA -0.20 0.15 0.76 -0.75 4.32 4.27 1xc0A16 LYS 8 HB2 -0.08 0.03 0.20 -0.04 1.87 1.98 1xc0A16 LYS 8 HB3 -0.16 -0.02 0.06 -0.04 1.79 1.63 1xc0A16 LYS 8 HG2 -0.10 0.02 0.02 -0.04 1.46 1.35 1xc0A16 LYS 8 HG3 -0.05 0.04 -0.16 -0.04 1.46 1.25 1xc0A16 LYS 8 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.67 1xc0A16 LYS 8 HD3 -0.06 -0.11 0.04 -0.04 1.68 1.51 1xc0A16 LYS 8 HE2 -0.06 -0.14 0.16 -0.04 2.99 2.90 1xc0A16 LYS 8 HE3 -0.05 0.00 0.04 -0.04 2.99 2.94 1xc0A16 ILE 9 H -0.01 0.53 0.06 -0.55 8.25 8.29 1xc0A16 ILE 9 HA 0.00 0.05 0.42 -0.75 4.18 3.89 1xc0A16 ILE 9 HB 0.10 -0.05 0.03 -0.04 1.89 1.93 1xc0A16 ILE 9 HG12 0.07 -0.02 0.03 -0.04 1.49 1.54 1xc0A16 ILE 9 HG13 0.12 -0.00 0.01 -0.04 1.21 1.30 1xc0A16 ILE 9 HG23 0.11 0.06 -0.08 -0.04 0.93 0.98 1xc0A16 ILE 9 HD13 0.04 0.01 0.08 -0.04 0.88 0.96 1xc0A16 ILE 10 H 0.04 0.29 -0.51 -0.55 8.25 7.52 1xc0A16 ILE 10 HA 0.05 0.12 0.48 -0.75 4.18 4.08 1xc0A16 ILE 10 HB 0.07 0.03 -0.08 -0.04 1.89 1.87 1xc0A16 ILE 10 HG12 0.08 0.00 -0.20 -0.04 1.49 1.34 1xc0A16 ILE 10 HG13 0.15 -0.06 -0.25 -0.04 1.21 1.02 1xc0A16 ILE 10 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.89 1xc0A16 ILE 10 HD13 0.07 0.01 -0.04 -0.04 0.88 0.87 1xc0A16 SER 11 H -0.04 0.56 -0.89 -0.55 8.46 7.54 1xc0A16 SER 11 HA 0.09 -0.09 0.41 -0.75 4.49 4.15 1xc0A16 SER 11 HB2 -0.48 0.07 0.21 -0.04 3.95 3.71 1xc0A16 SER 11 HB3 -0.13 0.04 0.16 -0.04 3.93 3.96 1xc0A16 SER 12 H 0.01 0.23 -0.28 -0.55 8.46 7.88 1xc0A16 SER 12 HA 0.04 0.02 0.48 -0.75 4.49 4.28 1xc0A16 SER 12 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 1xc0A16 SER 12 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1xc0A16 PRO 13 HA 0.04 0.10 0.45 -0.51 4.44 4.52 1xc0A16 PRO 13 HB2 0.04 0.03 0.19 -0.04 2.28 2.50 1xc0A16 PRO 13 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1xc0A16 PRO 13 HG2 0.05 0.00 0.03 -0.04 2.03 2.07 1xc0A16 PRO 13 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1xc0A16 PRO 13 HD2 0.05 -0.13 -0.25 -0.04 3.68 3.30 1xc0A16 PRO 13 HD3 0.03 0.09 0.13 -0.04 3.65 3.85 1xc0A16 LEU 14 H 0.10 0.13 -0.91 -0.55 8.37 7.14 1xc0A16 LEU 14 HA 0.05 0.09 0.63 -0.75 4.35 4.36 1xc0A16 LEU 14 HB2 0.10 0.02 -0.43 -0.04 1.64 1.29 1xc0A16 LEU 14 HB3 0.24 -0.11 -0.11 -0.04 1.64 1.62 1xc0A16 LEU 14 HG 0.09 -0.02 -0.04 -0.04 1.64 1.62 1xc0A16 LEU 14 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 1xc0A16 LEU 14 HD23 0.03 0.04 0.11 -0.04 0.89 1.03 1xc0A16 PHE 15 H 0.35 0.33 0.20 -0.55 8.34 8.67 1xc0A16 PHE 15 HA 0.00 0.03 0.49 -0.75 4.62 4.39 1xc0A16 PHE 15 HB2 0.00 0.07 0.48 -0.04 3.15 3.66 1xc0A16 PHE 15 HB3 0.00 -0.01 0.07 -0.04 3.06 3.08 1xc0A16 PHE 15 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1xc0A16 PHE 15 HE2 -0.01 0.07 0.01 -0.04 7.38 7.41 1xc0A16 PHE 15 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1xc0A16 LYS 16 H 0.16 0.67 0.14 -0.55 8.42 8.84 1xc0A16 LYS 16 HA 0.07 -0.00 0.38 -0.75 4.32 4.02 1xc0A16 LYS 16 HB2 0.05 -0.03 0.16 -0.04 1.87 2.00 1xc0A16 LYS 16 HB3 0.07 0.18 0.30 -0.04 1.79 2.30 1xc0A16 LYS 16 HG2 0.03 -0.07 -0.36 -0.04 1.46 1.01 1xc0A16 LYS 16 HG3 0.03 0.02 0.02 -0.04 1.46 1.50 1xc0A16 LYS 16 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.62 1xc0A16 LYS 16 HD3 0.03 -0.04 -0.26 -0.04 1.68 1.37 1xc0A16 LYS 16 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 1xc0A16 LYS 16 HE3 0.04 0.07 0.17 -0.04 2.99 3.22 1xc0A16 THR 17 H 0.04 0.30 -0.94 -0.55 8.28 7.13 1xc0A16 THR 17 HA 0.00 0.09 0.61 -0.75 4.39 4.34 1xc0A16 THR 17 HB 0.00 0.40 0.18 -0.04 4.32 4.86 1xc0A16 THR 17 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1xc0A16 LEU 18 H -0.06 0.40 0.20 -0.55 8.37 8.36 1xc0A16 LEU 18 HA -0.08 0.04 0.45 -0.75 4.35 4.00 1xc0A16 LEU 18 HB2 -0.24 0.03 0.18 -0.04 1.64 1.58 1xc0A16 LEU 18 HB3 -0.30 0.07 0.22 -0.04 1.64 1.59 1xc0A16 LEU 18 HG -0.30 0.01 0.04 -0.04 1.64 1.35 1xc0A16 LEU 18 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1xc0A16 LEU 18 HD23 -0.10 -0.01 0.10 -0.04 0.89 0.83 1xc0A16 LEU 19 H -0.01 0.78 -0.26 -0.55 8.37 8.33 1xc0A16 LEU 19 HA 0.00 0.04 0.49 -0.75 4.35 4.12 1xc0A16 LEU 19 HB2 0.04 0.01 0.15 -0.04 1.64 1.81 1xc0A16 LEU 19 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 1xc0A16 LEU 19 HG 0.09 0.10 -0.15 -0.04 1.64 1.64 1xc0A16 LEU 19 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.86 1xc0A16 LEU 19 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1xc0A16 SER 20 H 0.00 0.57 -0.20 -0.55 8.46 8.28 1xc0A16 SER 20 HA 0.00 -0.02 0.40 -0.75 4.49 4.12 1xc0A16 SER 20 HB2 -0.00 0.06 0.29 -0.04 3.95 4.26 1xc0A16 SER 20 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 1xc0A16 ALA 21 H -0.02 0.61 -0.48 -0.55 8.40 7.96 1xc0A16 ALA 21 HA -0.01 0.02 0.40 -0.75 4.34 3.99 1xc0A16 ALA 21 HB3 -0.03 0.09 0.15 -0.04 1.41 1.58 1xc0A16 VAL 22 H -0.02 0.56 -0.12 -0.55 8.24 8.11 1xc0A16 VAL 22 HA -0.01 0.02 0.50 -0.75 4.13 3.88 1xc0A16 VAL 22 HB -0.02 0.27 0.34 -0.04 2.12 2.67 1xc0A16 VAL 22 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1xc0A16 VAL 22 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.93 1xc0A16 GLY 23 H -0.00 1.11 -0.01 -0.55 8.43 8.98 1xc0A16 GLY 23 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1xc0A16 GLY 23 HA3 0.00 0.08 0.33 -0.51 4.01 3.92 1xc0A16 SER 24 H -0.01 0.30 -0.96 -0.55 8.46 7.25 1xc0A16 SER 24 HA -0.00 0.05 0.77 -0.75 4.49 4.55 1xc0A16 SER 24 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.94 1xc0A16 SER 24 HB3 -0.00 0.23 0.14 -0.04 3.93 4.25 1xc0A16 ALA 25 H -0.01 0.33 0.06 -0.55 8.40 8.24 1xc0A16 ALA 25 HA -0.01 0.07 0.70 -0.75 4.34 4.34 1xc0A16 ALA 25 HB3 -0.01 0.02 0.14 -0.04 1.41 1.53 1xc0A16 LEU 26 H -0.00 0.60 0.05 -0.55 8.37 8.48 1xc0A16 LEU 26 HA -0.00 0.15 0.76 -0.75 4.35 4.50 1xc0A16 LEU 26 HB2 -0.00 0.12 0.07 -0.04 1.64 1.79 1xc0A16 LEU 26 HB3 0.00 -0.00 -0.06 -0.04 1.64 1.53 1xc0A16 LEU 26 HG 0.00 -0.03 -0.03 -0.04 1.64 1.54 1xc0A16 LEU 26 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1xc0A16 LEU 26 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1xc0A16 SER 27 H -0.00 0.12 -0.16 -0.55 8.46 7.88 1xc0A16 SER 27 HA 0.00 0.16 0.74 -0.75 4.49 4.63 1xc0A16 SER 27 HB2 0.00 -0.10 0.22 -0.04 3.95 4.03 1xc0A16 SER 27 HB3 0.00 0.13 0.18 -0.04 3.93 4.20 1xc0A16 SER 28 H -0.00 0.05 -0.12 -0.55 8.46 7.84 1xc0A16 SER 28 HA -0.00 0.08 0.71 -0.75 4.49 4.52 1xc0A16 SER 28 HB2 -0.00 -0.10 0.33 -0.04 3.95 4.13 1xc0A16 SER 28 HB3 -0.00 0.22 0.22 -0.04 3.93 4.32 1xc0A16 SER 29 H -0.00 0.34 -0.03 -0.55 8.46 8.22 1xc0A16 SER 29 HA -0.00 0.02 0.34 -0.75 4.49 4.09 1xc0A16 SER 29 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1xc0A16 SER 29 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.10 1xc0A16 GLY 30 H -0.00 0.07 -0.87 -0.55 8.43 7.08 1xc0A16 GLY 30 HA2 -0.00 0.10 0.48 -0.51 4.01 4.08 1xc0A16 GLY 30 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72 1xc0A16 GLY 31 H -0.00 0.65 -0.48 -0.55 8.43 8.06 1xc0A16 GLY 31 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 1xc0A16 GLY 31 HA3 -0.00 0.18 0.80 -0.51 4.01 4.48 1xc0A16 GLN 32 H -0.00 0.14 -0.14 -0.55 8.47 7.93 1xc0A16 GLN 32 HA 0.00 0.26 0.48 -0.75 4.36 4.35 1xc0A16 GLN 32 HB2 -0.00 -0.05 -0.04 -0.04 2.15 2.02 1xc0A16 GLN 32 HB3 -0.00 0.14 0.26 -0.04 2.02 2.38 1xc0A16 GLN 32 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 1xc0A16 GLN 32 HG3 0.00 0.01 -0.16 -0.04 2.39 2.20 1xc0A16 GLN 32 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.85 1xc0A16 GLN 32 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.56 1xc0A16 GLU 33 H -0.00 0.44 0.26 -0.55 8.60 8.76 1xc0A16 GLU 33 HA 0.00 0.18 0.55 -0.75 4.29 4.27 1xc0A16 GLU 33 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 1xc0A16 GLU 33 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1xc0A16 GLU 33 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1xc0A16 GLU 33 HG3 0.00 0.19 0.02 -0.04 2.34 2.51