============================================================================= 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 11.338 10.097 -3.831 -99.200 -91.000 HIS 5 0.900 6.394 7.299 -16.550 -99.200 -91.000 HIS 10 0.900 1.866 2.864 -6.702 -99.200 -91.000 TYR 16 0.840 1.982 10.072 5.382 -99.200 -91.000 PHE 24 1.000 -0.282 14.261 0.939 -99.200 -91.000 PHE 25 1.000 -0.619 22.059 -3.409 -99.200 -91.000 TYR 26 0.840 -4.113 13.334 -5.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1izaD1 PHE 1 HA -0.02 -0.02 0.20 -0.75 4.62 4.02 1izaD1 PHE 1 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 1izaD1 PHE 1 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.06 1izaD1 PHE 1 HD2 -0.02 0.02 0.03 -0.04 7.28 7.26 1izaD1 PHE 1 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 1izaD1 PHE 1 HZ -0.03 -0.03 0.01 -0.04 7.32 7.24 1izaD1 VAL 2 H 0.12 0.34 0.07 -0.55 8.24 8.22 1izaD1 VAL 2 HA -0.12 0.10 0.64 -0.75 4.13 3.99 1izaD1 VAL 2 HB -0.20 -0.02 0.06 -0.04 2.12 1.93 1izaD1 VAL 2 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1izaD1 VAL 2 HG23 -0.65 0.04 -0.20 -0.04 0.95 0.10 1izaD1 ASN 3 H -0.06 0.20 0.02 -0.55 8.53 8.14 1izaD1 ASN 3 HA -0.03 0.17 0.60 -0.75 4.76 4.74 1izaD1 ASN 3 HB2 -0.02 0.04 0.06 -0.04 2.88 2.92 1izaD1 ASN 3 HB3 -0.05 -0.01 0.14 -0.04 2.79 2.83 1izaD1 ASN 3 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1izaD1 ASN 3 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 1izaD1 GLN 4 H -0.07 0.25 -1.06 -0.55 8.47 7.04 1izaD1 GLN 4 HA -0.20 0.18 0.86 -0.75 4.36 4.44 1izaD1 GLN 4 HB2 -0.10 -0.07 -0.15 -0.04 2.15 1.78 1izaD1 GLN 4 HB3 -0.09 0.03 -0.26 -0.04 2.02 1.66 1izaD1 GLN 4 HG2 -0.05 -0.18 0.12 -0.04 2.40 2.24 1izaD1 GLN 4 HG3 -0.07 -0.00 -0.02 -0.04 2.39 2.25 1izaD1 GLN 4 HE21 -0.07 -0.05 0.02 -0.04 6.97 6.83 1izaD1 GLN 4 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 1izaD1 HIS 5 H -0.18 0.16 0.12 -0.55 8.41 7.95 1izaD1 HIS 5 HA 0.00 0.09 0.41 -0.75 4.63 4.38 1izaD1 HIS 5 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 1izaD1 HIS 5 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 1izaD1 HIS 5 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 1izaD1 HIS 5 HE1 0.00 0.02 0.00 -0.04 7.75 7.72 1izaD1 LEU 6 H 0.07 0.24 0.19 -0.55 8.37 8.33 1izaD1 LEU 6 HA 0.02 0.09 0.80 -0.75 4.35 4.51 1izaD1 LEU 6 HB2 0.04 -0.01 0.03 -0.04 1.64 1.65 1izaD1 LEU 6 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 1izaD1 LEU 6 HG -0.02 0.02 -0.63 -0.04 1.64 0.96 1izaD1 LEU 6 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 1izaD1 LEU 6 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.62 1izaD1 CYS 7 H 0.12 0.19 0.12 -0.55 8.50 8.39 1izaD1 CYS 7 HA 0.06 0.30 0.85 -0.75 4.58 5.04 1izaD1 CYS 7 HB2 0.07 0.01 -0.05 -0.04 2.97 2.95 1izaD1 CYS 7 HB3 0.05 -0.08 0.19 -0.04 2.97 3.08 1izaD1 GLY 8 H 0.04 0.24 0.15 -0.55 8.43 8.31 1izaD1 GLY 8 HA2 -0.00 0.14 0.36 -0.51 4.01 3.99 1izaD1 GLY 8 HA3 -0.04 0.02 0.43 -0.51 4.01 3.91 1izaD1 SER 9 H -0.17 0.17 0.26 -0.55 8.46 8.18 1izaD1 SER 9 HA -0.18 0.10 0.46 -0.75 4.49 4.12 1izaD1 SER 9 HB2 -0.18 0.05 0.06 -0.04 3.95 3.85 1izaD1 SER 9 HB3 -0.15 0.03 0.13 -0.04 3.93 3.90 1izaD1 HIS 10 H -0.21 0.38 0.06 -0.55 8.41 8.09 1izaD1 HIS 10 HA -0.06 0.09 0.40 -0.75 4.63 4.31 1izaD1 HIS 10 HB2 -0.04 0.11 0.19 -0.04 3.26 3.48 1izaD1 HIS 10 HB3 -0.04 0.01 -0.03 -0.04 3.20 3.09 1izaD1 HIS 10 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.90 1izaD1 HIS 10 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 1izaD1 LEU 11 H -0.02 0.31 -0.50 -0.55 8.37 7.62 1izaD1 LEU 11 HA -0.01 0.10 0.43 -0.75 4.35 4.11 1izaD1 LEU 11 HB2 -0.00 -0.10 -0.36 -0.04 1.64 1.14 1izaD1 LEU 11 HB3 -0.14 0.14 -0.10 -0.04 1.64 1.50 1izaD1 LEU 11 HG -0.03 -0.02 -0.17 -0.04 1.64 1.38 1izaD1 LEU 11 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1izaD1 LEU 11 HD23 0.09 0.05 -0.00 -0.04 0.89 0.98 1izaD1 VAL 12 H -0.24 0.32 -0.15 -0.55 8.24 7.62 1izaD1 VAL 12 HA -0.49 0.06 0.40 -0.75 4.13 3.34 1izaD1 VAL 12 HB -0.17 0.01 0.06 -0.04 2.12 1.97 1izaD1 VAL 12 HG13 -0.72 0.04 0.02 -0.04 0.97 0.27 1izaD1 VAL 12 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.80 1izaD1 GLN 13 H -0.11 0.16 -0.57 -0.55 8.47 7.40 1izaD1 GLN 13 HA -0.02 0.08 0.53 -0.75 4.36 4.19 1izaD1 GLN 13 HB2 -0.03 0.05 0.13 -0.04 2.15 2.25 1izaD1 GLN 13 HB3 0.01 0.01 -0.03 -0.04 2.02 1.97 1izaD1 GLN 13 HG2 -0.08 0.08 0.02 -0.04 2.40 2.38 1izaD1 GLN 13 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.28 1izaD1 GLN 13 HE21 -0.04 0.00 0.02 -0.04 6.97 6.90 1izaD1 GLN 13 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1izaD1 ALA 14 H -0.03 0.25 -0.24 -0.55 8.40 7.82 1izaD1 ALA 14 HA 0.10 0.06 0.43 -0.75 4.34 4.17 1izaD1 ALA 14 HB3 0.15 0.02 0.11 -0.04 1.41 1.64 1izaD1 LEU 15 H -0.17 0.63 0.01 -0.55 8.37 8.29 1izaD1 LEU 15 HA -0.16 0.03 0.31 -0.75 4.35 3.77 1izaD1 LEU 15 HB2 -0.69 -0.04 0.12 -0.04 1.64 0.98 1izaD1 LEU 15 HB3 -0.96 0.02 -0.14 -0.04 1.64 0.52 1izaD1 LEU 15 HG -0.18 0.03 -0.00 -0.04 1.64 1.45 1izaD1 LEU 15 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.60 1izaD1 LEU 15 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.72 1izaD1 TYR 16 H -0.32 0.52 -0.36 -0.55 8.29 7.57 1izaD1 TYR 16 HA 0.24 -0.01 0.33 -0.75 4.56 4.37 1izaD1 TYR 16 HB2 0.19 -0.00 0.11 -0.04 3.06 3.32 1izaD1 TYR 16 HB3 -0.01 0.10 0.16 -0.04 2.98 3.18 1izaD1 TYR 16 HD2 0.22 0.01 -0.08 -0.04 7.15 7.26 1izaD1 TYR 16 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.81 1izaD1 LEU 17 H 0.10 0.41 -0.30 -0.55 8.37 8.04 1izaD1 LEU 17 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1izaD1 LEU 17 HB2 0.13 0.13 0.21 -0.04 1.64 2.07 1izaD1 LEU 17 HB3 0.12 -0.01 0.27 -0.04 1.64 1.98 1izaD1 LEU 17 HG 0.10 -0.04 0.03 -0.04 1.64 1.69 1izaD1 LEU 17 HD13 0.18 -0.01 0.00 -0.04 0.93 1.06 1izaD1 LEU 17 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 1izaD1 VAL 18 H 0.03 0.60 0.12 -0.55 8.24 8.44 1izaD1 VAL 18 HA -0.06 -0.02 0.40 -0.75 4.13 3.69 1izaD1 VAL 18 HB -0.06 0.12 0.06 -0.04 2.12 2.20 1izaD1 VAL 18 HG13 -0.14 -0.01 -0.19 -0.04 0.97 0.59 1izaD1 VAL 18 HG23 -0.29 -0.03 0.03 -0.04 0.95 0.62 1izaD1 CYS 19 H -0.04 0.73 -0.19 -0.55 8.50 8.45 1izaD1 CYS 19 HA -0.02 0.14 0.94 -0.75 4.58 4.87 1izaD1 CYS 19 HB2 0.11 0.07 -0.04 -0.04 2.97 3.07 1izaD1 CYS 19 HB3 0.04 -0.09 0.17 -0.04 2.97 3.05 1izaD1 GLY 20 H -0.11 0.42 -0.19 -0.55 8.43 8.00 1izaD1 GLY 20 HA2 -0.26 0.10 0.39 -0.51 4.01 3.73 1izaD1 GLY 20 HA3 -0.10 -0.05 0.30 -0.51 4.01 3.65 1izaD1 GLU 21 H -0.06 0.10 0.17 -0.55 8.60 8.27 1izaD1 GLU 21 HA -0.03 -0.01 0.32 -0.75 4.29 3.82 1izaD1 GLU 21 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.15 1izaD1 GLU 21 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1izaD1 GLU 21 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1izaD1 GLU 21 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1izaD1 ARG 22 H -0.01 0.46 -0.51 -0.55 8.46 7.85 1izaD1 ARG 22 HA 0.01 0.01 0.50 -0.75 4.34 4.10 1izaD1 ARG 22 HB2 0.03 0.23 0.10 -0.04 1.90 2.22 1izaD1 ARG 22 HB3 0.04 -0.09 -0.10 -0.04 1.80 1.61 1izaD1 ARG 22 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.55 1izaD1 ARG 22 HG3 0.00 0.00 0.01 -0.04 1.67 1.64 1izaD1 ARG 22 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1izaD1 ARG 22 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.11 1izaD1 GLY 23 H 0.04 0.38 0.06 -0.55 8.43 8.36 1izaD1 GLY 23 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 1izaD1 GLY 23 HA3 -0.00 0.11 0.68 -0.51 4.01 4.29 1izaD1 PHE 24 H -0.16 0.27 0.17 -0.55 8.34 8.07 1izaD1 PHE 24 HA 0.01 0.13 0.42 -0.75 4.62 4.42 1izaD1 PHE 24 HB2 -0.06 -0.00 -0.13 -0.04 3.15 2.91 1izaD1 PHE 24 HB3 -0.02 0.16 -0.12 -0.04 3.06 3.04 1izaD1 PHE 24 HD2 0.07 0.05 -0.47 -0.04 7.28 6.89 1izaD1 PHE 24 HE2 0.23 -0.01 -0.05 -0.04 7.38 7.50 1izaD1 PHE 24 HZ 0.08 0.01 -0.03 -0.04 7.32 7.33 1izaD1 PHE 25 H -0.20 0.23 0.05 -0.55 8.34 7.87 1izaD1 PHE 25 HA 0.08 0.20 0.87 -0.75 4.62 5.01 1izaD1 PHE 25 HB2 0.05 0.04 -0.05 -0.04 3.15 3.14 1izaD1 PHE 25 HB3 0.04 0.04 -0.02 -0.04 3.06 3.09 1izaD1 PHE 25 HD2 0.05 -0.00 -0.09 -0.04 7.28 7.20 1izaD1 PHE 25 HE2 0.04 0.02 0.00 -0.04 7.38 7.39 1izaD1 PHE 25 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1izaD1 TYR 26 H 0.32 0.22 0.02 -0.55 8.29 8.31 1izaD1 TYR 26 HA 0.09 0.09 0.60 -0.75 4.56 4.58 1izaD1 TYR 26 HB2 0.29 -0.00 -0.02 -0.04 3.06 3.28 1izaD1 TYR 26 HB3 0.22 0.02 0.11 -0.04 2.98 3.30 1izaD1 TYR 26 HD2 0.06 0.03 -0.01 -0.04 7.15 7.18 1izaD1 TYR 26 HE2 0.03 0.01 -0.04 -0.04 6.85 6.82 1izaD1 THR 27 H -0.11 0.29 -0.14 -0.55 8.28 7.76 1izaD1 THR 27 HA -0.13 0.11 0.51 -0.75 4.39 4.13 1izaD1 THR 27 HB 0.20 0.02 0.07 -0.04 4.32 4.58 1izaD1 THR 27 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 1izaD1 PRO 28 HA -0.15 0.22 0.60 -0.51 4.44 4.61 1izaD1 PRO 28 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 1izaD1 PRO 28 HB3 -0.56 -0.01 0.04 -0.04 2.02 1.44 1izaD1 PRO 28 HG2 -0.12 0.06 -0.12 -0.04 2.03 1.80 1izaD1 PRO 28 HG3 -0.16 0.05 -0.03 -0.04 2.03 1.84 1izaD1 PRO 28 HD2 -0.23 0.15 0.08 -0.04 3.68 3.63 1izaD1 PRO 28 HD3 -0.87 0.12 -0.22 -0.04 3.65 2.65 1izaD1 LYS 29 H -0.07 0.10 -0.25 -0.55 8.42 7.65 1izaD1 LYS 29 HA -0.01 0.11 0.50 -0.75 4.32 4.16 1izaD1 LYS 29 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.81 1izaD1 LYS 29 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1izaD1 LYS 29 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.28 1izaD1 LYS 29 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 1izaD1 LYS 29 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 1izaD1 LYS 29 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1izaD1 LYS 29 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1izaD1 LYS 29 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1izaD1 THR 30 H -0.01 0.15 -0.45 -0.55 8.28 7.42 1izaD1 THR 30 HA 0.01 0.24 0.63 -0.75 4.39 4.51 1izaD1 THR 30 HB 0.03 0.03 0.02 -0.04 4.32 4.36 1izaD1 THR 30 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16