============================================================================= 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 8.686 11.003 17.556 -99.200 -91.000 HIS 5 0.900 5.353 8.578 8.471 -99.200 -91.000 HIS 10 0.900 -2.450 1.922 6.507 -99.200 -91.000 TYR 16 0.840 -5.864 8.009 -5.916 -99.200 -91.000 PHE 24 1.000 -5.804 13.770 -0.393 -99.200 -91.000 PHE 25 1.000 -4.946 22.340 -0.167 -99.200 -91.000 TYR 26 0.840 -2.380 14.043 5.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qiuB1 PHE 1 HA 0.02 0.00 0.21 -0.75 4.62 4.10 2qiuB1 PHE 1 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 2qiuB1 PHE 1 HB3 0.01 -0.01 -0.08 -0.04 3.06 2.94 2qiuB1 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 2qiuB1 PHE 1 HE2 -0.00 0.01 0.01 -0.04 7.38 7.37 2qiuB1 PHE 1 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 2qiuB1 VAL 2 H 0.17 0.42 0.11 -0.55 8.24 8.38 2qiuB1 VAL 2 HA 0.16 -0.10 0.93 -0.75 4.13 4.37 2qiuB1 VAL 2 HB 0.14 0.05 -0.12 -0.04 2.12 2.15 2qiuB1 VAL 2 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 2qiuB1 VAL 2 HG23 0.11 0.07 -0.08 -0.04 0.95 1.01 2qiuB1 ASN 3 H 0.11 0.12 0.23 -0.55 8.53 8.45 2qiuB1 ASN 3 HA 0.06 0.01 0.39 -0.75 4.76 4.47 2qiuB1 ASN 3 HB2 0.04 0.02 0.24 -0.04 2.88 3.13 2qiuB1 ASN 3 HB3 0.06 0.34 0.67 -0.04 2.79 3.82 2qiuB1 ASN 3 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 2qiuB1 ASN 3 HD22 0.06 0.29 0.03 -0.04 7.74 8.07 2qiuB1 GLN 4 H 0.11 -0.05 -0.12 -0.55 8.47 7.87 2qiuB1 GLN 4 HA 0.07 0.22 0.43 -0.75 4.36 4.32 2qiuB1 GLN 4 HB2 0.09 0.05 -0.05 -0.04 2.15 2.20 2qiuB1 GLN 4 HB3 0.08 0.06 -0.10 -0.04 2.02 2.02 2qiuB1 GLN 4 HG2 0.06 0.04 0.15 -0.04 2.40 2.60 2qiuB1 GLN 4 HG3 0.06 0.06 -0.06 -0.04 2.39 2.42 2qiuB1 GLN 4 HE21 0.04 0.02 0.00 -0.04 6.97 7.00 2qiuB1 GLN 4 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 2qiuB1 HIS 5 H 0.18 0.18 0.01 -0.55 8.41 8.23 2qiuB1 HIS 5 HA 0.05 0.18 0.71 -0.75 4.63 4.82 2qiuB1 HIS 5 HB2 0.00 0.18 0.17 -0.04 3.26 3.58 2qiuB1 HIS 5 HB3 0.03 -0.06 0.24 -0.04 3.20 3.37 2qiuB1 HIS 5 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 2qiuB1 HIS 5 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 2qiuB1 LEU 6 H 0.11 -0.16 0.07 -0.55 8.37 7.85 2qiuB1 LEU 6 HA 0.01 0.22 0.56 -0.75 4.35 4.39 2qiuB1 LEU 6 HB2 0.08 -0.31 0.31 -0.04 1.64 1.68 2qiuB1 LEU 6 HB3 0.08 0.18 -0.03 -0.04 1.64 1.83 2qiuB1 LEU 6 HG 0.08 0.11 0.06 -0.04 1.64 1.85 2qiuB1 LEU 6 HD13 0.11 -0.05 0.02 -0.04 0.93 0.98 2qiuB1 LEU 6 HD23 0.06 0.05 0.03 -0.04 0.89 0.99 2qiuB1 CYS 7 H 0.06 0.00 -0.54 -0.55 8.50 7.48 2qiuB1 CYS 7 HA 0.08 0.13 0.44 -0.75 4.58 4.48 2qiuB1 CYS 7 HB2 0.02 0.11 0.02 -0.04 2.97 3.08 2qiuB1 CYS 7 HB3 0.05 0.05 0.00 -0.04 2.97 3.03 2qiuB1 GLY 8 H 0.03 0.26 -0.44 -0.55 8.43 7.74 2qiuB1 GLY 8 HA2 0.06 0.05 0.37 -0.51 4.01 3.97 2qiuB1 GLY 8 HA3 0.04 0.13 0.28 -0.51 4.01 3.95 2qiuB1 SER 9 H -0.11 0.30 -0.41 -0.55 8.46 7.69 2qiuB1 SER 9 HA -0.18 0.07 0.52 -0.75 4.49 4.14 2qiuB1 SER 9 HB2 -0.21 -0.01 0.04 -0.04 3.95 3.73 2qiuB1 SER 9 HB3 -0.25 0.04 0.09 -0.04 3.93 3.78 2qiuB1 HIS 10 H 0.08 0.27 -0.37 -0.55 8.41 7.85 2qiuB1 HIS 10 HA -0.05 0.09 0.59 -0.75 4.63 4.51 2qiuB1 HIS 10 HB2 -0.03 0.19 0.13 -0.04 3.26 3.51 2qiuB1 HIS 10 HB3 -0.03 -0.02 0.06 -0.04 3.20 3.16 2qiuB1 HIS 10 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 2qiuB1 HIS 10 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2qiuB1 LEU 11 H -0.01 0.25 -0.31 -0.55 8.37 7.76 2qiuB1 LEU 11 HA -0.02 0.09 0.51 -0.75 4.35 4.18 2qiuB1 LEU 11 HB2 -0.07 0.14 0.21 -0.04 1.64 1.88 2qiuB1 LEU 11 HB3 0.02 -0.00 -0.00 -0.04 1.64 1.61 2qiuB1 LEU 11 HG 0.05 0.21 -0.04 -0.04 1.64 1.82 2qiuB1 LEU 11 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.02 2qiuB1 LEU 11 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2qiuB1 VAL 12 H -0.21 0.50 0.03 -0.55 8.24 8.01 2qiuB1 VAL 12 HA -0.29 0.05 0.41 -0.75 4.13 3.55 2qiuB1 VAL 12 HB 0.15 0.01 0.06 -0.04 2.12 2.30 2qiuB1 VAL 12 HG13 -0.50 0.03 0.03 -0.04 0.97 0.48 2qiuB1 VAL 12 HG23 -0.15 0.05 -0.01 -0.04 0.95 0.80 2qiuB1 GLU 13 H -0.09 0.17 -0.64 -0.55 8.60 7.50 2qiuB1 GLU 13 HA -0.01 0.09 0.63 -0.75 4.29 4.25 2qiuB1 GLU 13 HB2 -0.11 0.23 0.14 -0.04 2.09 2.32 2qiuB1 GLU 13 HB3 -0.06 0.07 0.05 -0.04 1.99 2.02 2qiuB1 GLU 13 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2qiuB1 GLU 13 HG3 -0.04 -0.03 0.07 -0.04 2.34 2.30 2qiuB1 ALA 14 H -0.05 0.34 -0.22 -0.55 8.40 7.93 2qiuB1 ALA 14 HA -0.02 0.06 0.65 -0.75 4.34 4.28 2qiuB1 ALA 14 HB3 -0.03 0.03 0.17 -0.04 1.41 1.54 2qiuB1 LEU 15 H -0.22 0.75 0.08 -0.55 8.37 8.43 2qiuB1 LEU 15 HA -0.27 0.03 0.43 -0.75 4.35 3.80 2qiuB1 LEU 15 HB2 -0.90 -0.03 0.07 -0.04 1.64 0.74 2qiuB1 LEU 15 HB3 -1.38 0.01 -0.08 -0.04 1.64 0.14 2qiuB1 LEU 15 HG -0.20 0.08 -0.02 -0.04 1.64 1.45 2qiuB1 LEU 15 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 2qiuB1 LEU 15 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.69 2qiuB1 TYR 16 H -0.11 0.37 -0.38 -0.55 8.29 7.63 2qiuB1 TYR 16 HA 0.07 0.03 0.49 -0.75 4.56 4.39 2qiuB1 TYR 16 HB2 0.12 0.03 0.13 -0.04 3.06 3.29 2qiuB1 TYR 16 HB3 -0.03 0.08 0.13 -0.04 2.98 3.12 2qiuB1 TYR 16 HD2 0.05 0.03 -0.04 -0.04 7.15 7.14 2qiuB1 TYR 16 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2qiuB1 LEU 17 H 0.02 0.28 -0.37 -0.55 8.37 7.75 2qiuB1 LEU 17 HA -0.23 0.02 0.46 -0.75 4.35 3.85 2qiuB1 LEU 17 HB2 -0.00 0.11 0.22 -0.04 1.64 1.93 2qiuB1 LEU 17 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 2qiuB1 LEU 17 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 2qiuB1 LEU 17 HD13 0.16 0.02 0.01 -0.04 0.93 1.08 2qiuB1 LEU 17 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2qiuB1 VAL 18 H -0.11 0.66 -0.00 -0.55 8.24 8.24 2qiuB1 VAL 18 HA -0.07 0.02 0.37 -0.75 4.13 3.71 2qiuB1 VAL 18 HB -0.10 -0.01 0.12 -0.04 2.12 2.09 2qiuB1 VAL 18 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2qiuB1 VAL 18 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 2qiuB1 CYS 19 H -0.12 0.58 -0.15 -0.55 8.50 8.26 2qiuB1 CYS 19 HA -0.02 0.05 0.39 -0.75 4.58 4.25 2qiuB1 CYS 19 HB2 0.05 0.06 -0.02 -0.04 2.97 3.02 2qiuB1 CYS 19 HB3 0.09 0.10 -0.08 -0.04 2.97 3.03 2qiuB1 GLY 20 H -0.14 0.38 -0.07 -0.55 8.43 8.05 2qiuB1 GLY 20 HA2 -0.21 0.10 0.34 -0.51 4.01 3.73 2qiuB1 GLY 20 HA3 -0.11 -0.02 0.36 -0.51 4.01 3.73 2qiuB1 GLU 21 H -0.03 0.14 0.23 -0.55 8.60 8.39 2qiuB1 GLU 21 HA 0.00 0.03 0.30 -0.75 4.29 3.87 2qiuB1 GLU 21 HB2 -0.00 0.01 0.15 -0.04 2.09 2.20 2qiuB1 GLU 21 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 2qiuB1 GLU 21 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 2qiuB1 GLU 21 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 2qiuB1 ARG 22 H 0.01 0.25 -0.05 -0.55 8.46 8.12 2qiuB1 ARG 22 HA 0.04 -0.04 0.39 -0.75 4.34 3.97 2qiuB1 ARG 22 HB2 0.04 0.15 0.07 -0.04 1.90 2.12 2qiuB1 ARG 22 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 2qiuB1 ARG 22 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 2qiuB1 ARG 22 HG3 0.02 -0.08 0.07 -0.04 1.67 1.64 2qiuB1 ARG 22 HD2 0.01 -0.09 0.07 -0.04 3.22 3.17 2qiuB1 ARG 22 HD3 0.01 0.06 0.17 -0.04 3.22 3.42 2qiuB1 GLY 23 H 0.07 0.28 -0.65 -0.55 8.43 7.59 2qiuB1 GLY 23 HA2 0.16 0.04 0.22 -0.51 4.01 3.92 2qiuB1 GLY 23 HA3 0.05 0.05 0.48 -0.51 4.01 4.08 2qiuB1 PHE 24 H -0.12 0.24 0.14 -0.55 8.34 8.04 2qiuB1 PHE 24 HA 0.11 0.08 0.46 -0.75 4.62 4.53 2qiuB1 PHE 24 HB2 0.10 0.04 0.03 -0.04 3.15 3.28 2qiuB1 PHE 24 HB3 0.05 0.14 -0.30 -0.04 3.06 2.92 2qiuB1 PHE 24 HD2 0.09 0.09 -0.38 -0.04 7.28 7.04 2qiuB1 PHE 24 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.25 2qiuB1 PHE 24 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2qiuB1 PHE 25 H 0.40 0.17 0.13 -0.55 8.34 8.49 2qiuB1 PHE 25 HA -0.07 0.16 0.84 -0.75 4.62 4.78 2qiuB1 PHE 25 HB2 0.05 -0.00 0.09 -0.04 3.15 3.25 2qiuB1 PHE 25 HB3 0.03 0.01 -0.09 -0.04 3.06 2.97 2qiuB1 PHE 25 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.17 2qiuB1 PHE 25 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2qiuB1 PHE 25 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.24 2qiuB1 TYR 26 H 0.17 0.22 0.06 -0.55 8.29 8.19 2qiuB1 TYR 26 HA 0.21 0.16 0.84 -0.75 4.56 5.01 2qiuB1 TYR 26 HB2 0.33 0.02 -0.09 -0.04 3.06 3.28 2qiuB1 TYR 26 HB3 0.09 0.00 0.14 -0.04 2.98 3.17 2qiuB1 TYR 26 HD2 0.12 0.03 -0.02 -0.04 7.15 7.24 2qiuB1 TYR 26 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2qiuB1 THR 27 H -0.11 0.21 -0.07 -0.55 8.28 7.76 2qiuB1 THR 27 HA -0.08 0.22 0.91 -0.75 4.39 4.69 2qiuB1 THR 27 HB -0.04 0.06 -0.06 -0.04 4.32 4.24 2qiuB1 THR 27 HG23 0.07 -0.02 -0.20 -0.04 1.22 1.03 2qiuB1 PRO 28 HA -0.19 0.08 0.51 -0.51 4.44 4.33 2qiuB1 PRO 28 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.15 2qiuB1 PRO 28 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.95 2qiuB1 PRO 28 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 2qiuB1 PRO 28 HG3 -0.44 0.00 -0.04 -0.04 2.03 1.52 2qiuB1 PRO 28 HD2 -0.11 0.12 0.17 -0.04 3.68 3.82 2qiuB1 PRO 28 HD3 -0.46 0.20 -0.36 -0.04 3.65 2.99 2qiuB1 LYS 29 H -0.05 0.04 0.12 -0.55 8.42 7.98 2qiuB1 LYS 29 HA -0.02 0.01 0.30 -0.75 4.32 3.85 2qiuB1 LYS 29 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 2qiuB1 LYS 29 HB3 -0.03 0.24 0.32 -0.04 1.79 2.28 2qiuB1 LYS 29 HG2 -0.02 0.01 0.14 -0.04 1.46 1.56 2qiuB1 LYS 29 HG3 -0.01 0.15 0.09 -0.04 1.46 1.64 2qiuB1 LYS 29 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2qiuB1 LYS 29 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2qiuB1 LYS 29 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2qiuB1 LYS 29 HE3 -0.01 0.03 0.02 -0.04 2.99 3.00 2qiuB1 THR 30 H -0.02 0.08 0.04 -0.55 8.28 7.83 2qiuB1 THR 30 HA -0.02 0.01 0.16 -0.75 4.39 3.78 2qiuB1 THR 30 HB -0.04 0.38 -0.24 -0.04 4.32 4.38 2qiuB1 THR 30 HG23 -0.03 -0.03 0.00 -0.04 1.22 1.13