============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 -19.841 3.028 0.908 -99.200 -91.000 HIS 5 0.900 -8.146 2.518 14.538 -99.200 -91.000 HIS 10 0.900 -2.555 1.479 6.300 -99.200 -91.000 TYR 16 0.840 -6.233 7.898 -5.835 -99.200 -91.000 PHE 24 1.000 -6.516 13.168 -1.180 -99.200 -91.000 PHE 25 1.000 -6.865 21.752 -0.403 -99.200 -91.000 TYR 26 0.840 -3.044 13.776 5.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1izbB1 PHE 1 HA -0.00 -0.09 0.21 -0.75 4.62 3.98 1izbB1 PHE 1 HB2 -0.00 -0.03 -0.01 -0.04 3.15 3.06 1izbB1 PHE 1 HB3 -0.00 0.03 0.01 -0.04 3.06 3.06 1izbB1 PHE 1 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.25 1izbB1 PHE 1 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1izbB1 PHE 1 HZ -0.01 0.01 0.01 -0.04 7.32 7.28 1izbB1 VAL 2 H 0.15 0.15 0.13 -0.55 8.24 8.12 1izbB1 VAL 2 HA 0.06 -0.01 0.62 -0.75 4.13 4.05 1izbB1 VAL 2 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 1izbB1 VAL 2 HG13 0.04 0.03 -0.03 -0.04 0.97 0.96 1izbB1 VAL 2 HG23 0.04 0.01 0.03 -0.04 0.95 0.98 1izbB1 ASN 3 H 0.04 0.06 0.15 -0.55 8.53 8.22 1izbB1 ASN 3 HA 0.03 0.08 0.42 -0.75 4.76 4.54 1izbB1 ASN 3 HB2 0.02 -0.02 -0.04 -0.04 2.88 2.80 1izbB1 ASN 3 HB3 0.03 0.00 0.03 -0.04 2.79 2.81 1izbB1 ASN 3 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1izbB1 ASN 3 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 1izbB1 GLN 4 H 0.03 0.16 0.16 -0.55 8.47 8.28 1izbB1 GLN 4 HA 0.04 0.18 0.88 -0.75 4.36 4.70 1izbB1 GLN 4 HB2 0.00 0.05 -0.02 -0.04 2.15 2.15 1izbB1 GLN 4 HB3 0.01 -0.04 -0.15 -0.04 2.02 1.80 1izbB1 GLN 4 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.23 1izbB1 GLN 4 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.24 1izbB1 GLN 4 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 1izbB1 GLN 4 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.52 1izbB1 HIS 5 H 0.10 0.22 0.08 -0.55 8.41 8.26 1izbB1 HIS 5 HA 0.00 0.13 0.73 -0.75 4.63 4.74 1izbB1 HIS 5 HB2 -0.00 0.02 0.03 -0.04 3.26 3.27 1izbB1 HIS 5 HB3 -0.01 0.00 0.18 -0.04 3.20 3.33 1izbB1 HIS 5 HD2 0.01 0.04 0.05 -0.04 6.97 7.02 1izbB1 HIS 5 HE1 0.01 0.00 -0.04 -0.04 7.75 7.67 1izbB1 LEU 6 H 0.01 0.28 0.07 -0.55 8.37 8.19 1izbB1 LEU 6 HA -0.09 0.07 0.84 -0.75 4.35 4.42 1izbB1 LEU 6 HB2 0.00 0.04 -0.10 -0.04 1.64 1.54 1izbB1 LEU 6 HB3 -0.00 -0.04 -0.12 -0.04 1.64 1.44 1izbB1 LEU 6 HG -0.00 0.02 -0.35 -0.04 1.64 1.27 1izbB1 LEU 6 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.66 1izbB1 LEU 6 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1izbB1 CYS 7 H -0.05 0.24 0.14 -0.55 8.50 8.28 1izbB1 CYS 7 HA -0.00 0.25 0.98 -0.75 4.58 5.05 1izbB1 CYS 7 HB2 -0.05 0.01 0.02 -0.04 2.97 2.91 1izbB1 CYS 7 HB3 -0.01 0.01 -0.01 -0.04 2.97 2.92 1izbB1 GLY 8 H 0.04 0.21 0.17 -0.55 8.43 8.30 1izbB1 GLY 8 HA2 0.02 0.12 0.35 -0.51 4.01 4.00 1izbB1 GLY 8 HA3 -0.03 0.04 0.55 -0.51 4.01 4.05 1izbB1 SER 9 H -0.14 0.21 0.22 -0.55 8.46 8.20 1izbB1 SER 9 HA -0.17 0.07 0.51 -0.75 4.49 4.16 1izbB1 SER 9 HB2 -0.17 0.04 0.08 -0.04 3.95 3.86 1izbB1 SER 9 HB3 -0.15 0.05 0.15 -0.04 3.93 3.94 1izbB1 HIS 10 H -0.22 0.29 -0.23 -0.55 8.41 7.71 1izbB1 HIS 10 HA -0.05 0.07 0.42 -0.75 4.63 4.32 1izbB1 HIS 10 HB2 -0.06 0.06 0.12 -0.04 3.26 3.34 1izbB1 HIS 10 HB3 -0.05 0.03 0.06 -0.04 3.20 3.19 1izbB1 HIS 10 HD2 -0.05 0.05 0.09 -0.04 6.97 7.01 1izbB1 HIS 10 HE1 -0.02 0.03 0.00 -0.04 7.75 7.71 1izbB1 LEU 11 H -0.01 0.33 -0.57 -0.55 8.37 7.57 1izbB1 LEU 11 HA -0.01 0.08 0.40 -0.75 4.35 4.06 1izbB1 LEU 11 HB2 0.03 -0.04 -0.17 -0.04 1.64 1.42 1izbB1 LEU 11 HB3 0.01 0.04 -0.09 -0.04 1.64 1.56 1izbB1 LEU 11 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 1izbB1 LEU 11 HD13 0.21 -0.00 -0.09 -0.04 0.93 1.01 1izbB1 LEU 11 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1izbB1 VAL 12 H -0.18 0.26 -0.15 -0.55 8.24 7.63 1izbB1 VAL 12 HA -0.22 0.05 0.48 -0.75 4.13 3.69 1izbB1 VAL 12 HB -0.07 0.01 0.06 -0.04 2.12 2.08 1izbB1 VAL 12 HG13 -0.69 0.02 0.00 -0.04 0.97 0.26 1izbB1 VAL 12 HG23 -0.13 0.07 0.03 -0.04 0.95 0.88 1izbB1 GLN 13 H -0.07 0.41 -0.21 -0.55 8.47 8.06 1izbB1 GLN 13 HA 0.01 0.03 0.37 -0.75 4.36 4.02 1izbB1 GLN 13 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 1izbB1 GLN 13 HB3 0.02 -0.01 -0.12 -0.04 2.02 1.87 1izbB1 GLN 13 HG2 -0.05 0.06 0.02 -0.04 2.40 2.39 1izbB1 GLN 13 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1izbB1 GLN 13 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.83 1izbB1 GLN 13 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 1izbB1 ALA 14 H -0.05 0.41 -0.22 -0.55 8.40 7.99 1izbB1 ALA 14 HA -0.07 0.04 0.54 -0.75 4.34 4.10 1izbB1 ALA 14 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1izbB1 LEU 15 H -0.21 0.48 -0.20 -0.55 8.37 7.89 1izbB1 LEU 15 HA -0.29 0.04 0.40 -0.75 4.35 3.74 1izbB1 LEU 15 HB2 -0.74 0.08 0.14 -0.04 1.64 1.07 1izbB1 LEU 15 HB3 -1.46 -0.02 -0.13 -0.04 1.64 -0.01 1izbB1 LEU 15 HG -0.14 0.07 -0.00 -0.04 1.64 1.52 1izbB1 LEU 15 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1izbB1 LEU 15 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1izbB1 TYR 16 H -0.30 0.54 -0.10 -0.55 8.29 7.87 1izbB1 TYR 16 HA 0.04 0.02 0.37 -0.75 4.56 4.23 1izbB1 TYR 16 HB2 0.03 0.03 0.11 -0.04 3.06 3.19 1izbB1 TYR 16 HB3 -0.05 0.14 0.13 -0.04 2.98 3.16 1izbB1 TYR 16 HD2 0.14 0.02 -0.06 -0.04 7.15 7.21 1izbB1 TYR 16 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1izbB1 LEU 17 H -0.04 0.48 -0.29 -0.55 8.37 7.98 1izbB1 LEU 17 HA -0.18 -0.01 0.37 -0.75 4.35 3.78 1izbB1 LEU 17 HB2 -0.07 0.13 0.24 -0.04 1.64 1.90 1izbB1 LEU 17 HB3 -0.11 0.01 0.00 -0.04 1.64 1.50 1izbB1 LEU 17 HG -0.05 -0.04 0.02 -0.04 1.64 1.54 1izbB1 LEU 17 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1izbB1 LEU 17 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.87 1izbB1 VAL 18 H -0.16 0.42 -0.12 -0.55 8.24 7.83 1izbB1 VAL 18 HA -0.11 0.03 0.51 -0.75 4.13 3.79 1izbB1 VAL 18 HB -0.12 0.04 0.10 -0.04 2.12 2.09 1izbB1 VAL 18 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.82 1izbB1 VAL 18 HG23 -0.15 0.06 0.03 -0.04 0.95 0.86 1izbB1 CYS 19 H -0.15 0.60 -0.06 -0.55 8.50 8.35 1izbB1 CYS 19 HA -0.01 0.12 0.64 -0.75 4.58 4.57 1izbB1 CYS 19 HB2 0.12 -0.00 -0.08 -0.04 2.97 2.96 1izbB1 CYS 19 HB3 0.13 0.17 -0.14 -0.04 2.97 3.10 1izbB1 GLY 20 H -0.24 0.54 -0.05 -0.55 8.43 8.13 1izbB1 GLY 20 HA2 -0.52 0.10 0.36 -0.51 4.01 3.44 1izbB1 GLY 20 HA3 -0.17 -0.03 0.43 -0.51 4.01 3.73 1izbB1 GLU 21 H -0.07 0.14 0.21 -0.55 8.60 8.34 1izbB1 GLU 21 HA 0.04 0.06 0.39 -0.75 4.29 4.03 1izbB1 GLU 21 HB2 0.01 -0.02 0.17 -0.04 2.09 2.20 1izbB1 GLU 21 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 1izbB1 GLU 21 HG2 0.04 -0.01 0.06 -0.04 2.34 2.38 1izbB1 GLU 21 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 1izbB1 ARG 22 H 0.00 0.70 -0.48 -0.55 8.46 8.13 1izbB1 ARG 22 HA 0.03 -0.02 0.47 -0.75 4.34 4.06 1izbB1 ARG 22 HB2 0.03 0.33 0.20 -0.04 1.90 2.42 1izbB1 ARG 22 HB3 0.06 0.10 -0.05 -0.04 1.80 1.87 1izbB1 ARG 22 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 1izbB1 ARG 22 HG3 0.02 -0.08 0.06 -0.04 1.67 1.63 1izbB1 ARG 22 HD2 0.02 -0.08 0.04 -0.04 3.22 3.15 1izbB1 ARG 22 HD3 0.02 0.00 0.07 -0.04 3.22 3.26 1izbB1 GLY 23 H 0.09 0.65 -0.29 -0.55 8.43 8.33 1izbB1 GLY 23 HA2 0.16 -0.00 0.28 -0.51 4.01 3.94 1izbB1 GLY 23 HA3 0.02 0.01 0.30 -0.51 4.01 3.82 1izbB1 PHE 24 H -0.27 0.15 0.12 -0.55 8.34 7.79 1izbB1 PHE 24 HA 0.15 0.14 0.58 -0.75 4.62 4.74 1izbB1 PHE 24 HB2 0.11 0.01 0.01 -0.04 3.15 3.24 1izbB1 PHE 24 HB3 0.06 0.10 -0.29 -0.04 3.06 2.89 1izbB1 PHE 24 HD2 0.08 0.06 -0.38 -0.04 7.28 7.00 1izbB1 PHE 24 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.34 1izbB1 PHE 24 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 1izbB1 PHE 25 H 0.48 0.22 0.15 -0.55 8.34 8.63 1izbB1 PHE 25 HA 0.02 0.22 0.93 -0.75 4.62 5.04 1izbB1 PHE 25 HB2 0.08 -0.01 0.07 -0.04 3.15 3.25 1izbB1 PHE 25 HB3 0.06 0.01 -0.12 -0.04 3.06 2.96 1izbB1 PHE 25 HD2 0.03 -0.03 -0.15 -0.04 7.28 7.08 1izbB1 PHE 25 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1izbB1 PHE 25 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.24 1izbB1 TYR 26 H 0.19 0.25 0.08 -0.55 8.29 8.27 1izbB1 TYR 26 HA 0.21 0.15 0.85 -0.75 4.56 5.01 1izbB1 TYR 26 HB2 0.33 0.01 -0.05 -0.04 3.06 3.31 1izbB1 TYR 26 HB3 0.11 0.01 0.14 -0.04 2.98 3.19 1izbB1 TYR 26 HD2 0.08 0.03 -0.04 -0.04 7.15 7.18 1izbB1 TYR 26 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.77 1izbB1 THR 27 H -0.06 0.18 -0.03 -0.55 8.28 7.82 1izbB1 THR 27 HA -0.14 0.18 0.78 -0.75 4.39 4.45 1izbB1 THR 27 HB -0.01 0.07 0.07 -0.04 4.32 4.41 1izbB1 THR 27 HG23 0.14 -0.01 -0.29 -0.04 1.22 1.02 1izbB1 PRO 28 HA -0.17 0.05 0.46 -0.51 4.44 4.27 1izbB1 PRO 28 HB2 -0.10 0.19 0.04 -0.04 2.28 2.37 1izbB1 PRO 28 HB3 -0.13 -0.03 0.13 -0.04 2.02 1.95 1izbB1 PRO 28 HG2 -0.16 0.07 -0.02 -0.04 2.03 1.89 1izbB1 PRO 28 HG3 -0.63 -0.02 -0.01 -0.04 2.03 1.33 1izbB1 PRO 28 HD2 -0.24 0.15 0.08 -0.04 3.68 3.62 1izbB1 PRO 28 HD3 -0.97 0.09 -0.29 -0.04 3.65 2.44 1izbB1 LYS 29 H -0.05 0.14 0.19 -0.55 8.42 8.14 1izbB1 LYS 29 HA -0.03 0.13 0.70 -0.75 4.32 4.37 1izbB1 LYS 29 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.83 1izbB1 LYS 29 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.81 1izbB1 LYS 29 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1izbB1 LYS 29 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1izbB1 LYS 29 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1izbB1 LYS 29 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1izbB1 LYS 29 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1izbB1 LYS 29 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1izbB1 THR 30 H -0.01 0.10 0.05 -0.55 8.28 7.86 1izbB1 THR 30 HA -0.01 0.09 0.10 -0.75 4.39 3.82 1izbB1 THR 30 HB -0.00 0.03 0.03 -0.04 4.32 4.33 1izbB1 THR 30 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22