============================================================================= 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 7.754 2.723 44.951 -99.200 -91.000 HIS 5 0.900 9.685 0.302 35.263 -99.200 -91.000 HIS 10 0.900 -0.143 3.060 32.865 -99.200 -91.000 TYR 16 0.840 3.488 9.615 20.973 -99.200 -91.000 PHE 24 1.000 7.824 12.750 26.058 -99.200 -91.000 PHE 25 1.000 15.254 16.923 26.017 -99.200 -91.000 TYR 26 0.840 10.146 9.832 32.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdaD1 PHE 1 HA 0.02 -0.07 0.26 -0.75 4.62 4.09 1xdaD1 PHE 1 HB2 0.03 0.09 0.08 -0.04 3.15 3.31 1xdaD1 PHE 1 HB3 0.04 -0.00 0.14 -0.04 3.06 3.20 1xdaD1 PHE 1 HD2 0.03 0.05 0.04 -0.04 7.28 7.35 1xdaD1 PHE 1 HE2 0.02 0.08 -0.00 -0.04 7.38 7.44 1xdaD1 PHE 1 HZ 0.02 0.09 -0.02 -0.04 7.32 7.37 1xdaD1 VAL 2 H 0.12 0.18 0.11 -0.55 8.24 8.11 1xdaD1 VAL 2 HA -0.02 0.10 0.48 -0.75 4.13 3.94 1xdaD1 VAL 2 HB 0.01 -0.01 0.15 -0.04 2.12 2.22 1xdaD1 VAL 2 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1xdaD1 VAL 2 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 1xdaD1 ASN 3 H -0.48 0.15 -0.08 -0.55 8.53 7.58 1xdaD1 ASN 3 HA -0.18 0.07 0.41 -0.75 4.76 4.31 1xdaD1 ASN 3 HB2 -0.19 0.00 0.11 -0.04 2.88 2.76 1xdaD1 ASN 3 HB3 -0.44 0.05 -0.04 -0.04 2.79 2.32 1xdaD1 ASN 3 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 1xdaD1 ASN 3 HD22 -0.09 -0.00 -0.09 -0.04 7.74 7.52 1xdaD1 GLN 4 H -1.26 0.18 -0.27 -0.55 8.47 6.57 1xdaD1 GLN 4 HA -0.13 0.04 0.57 -0.75 4.36 4.09 1xdaD1 GLN 4 HB2 -0.08 -0.04 0.10 -0.04 2.15 2.09 1xdaD1 GLN 4 HB3 -0.09 0.25 0.11 -0.04 2.02 2.24 1xdaD1 GLN 4 HG2 0.08 -0.02 -0.10 -0.04 2.40 2.32 1xdaD1 GLN 4 HG3 0.08 -0.01 0.06 -0.04 2.39 2.47 1xdaD1 GLN 4 HE21 0.25 0.03 0.02 -0.04 6.97 7.23 1xdaD1 GLN 4 HE22 0.32 -0.02 0.02 -0.04 7.69 7.97 1xdaD1 HIS 5 H -0.09 0.36 -0.12 -0.55 8.41 8.02 1xdaD1 HIS 5 HA -0.01 0.01 0.39 -0.75 4.63 4.27 1xdaD1 HIS 5 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 1xdaD1 HIS 5 HB3 -0.06 0.07 0.20 -0.04 3.20 3.36 1xdaD1 HIS 5 HD2 0.02 -0.00 0.01 -0.04 6.97 6.96 1xdaD1 HIS 5 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1xdaD1 LEU 6 H -0.02 0.61 -0.02 -0.55 8.37 8.40 1xdaD1 LEU 6 HA -0.06 0.03 0.44 -0.75 4.35 4.01 1xdaD1 LEU 6 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1xdaD1 LEU 6 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1xdaD1 LEU 6 HG 0.01 0.19 0.03 -0.04 1.64 1.83 1xdaD1 LEU 6 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1xdaD1 LEU 6 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1xdaD1 CYS 7 H -0.05 0.59 -0.09 -0.55 8.50 8.40 1xdaD1 CYS 7 HA 0.06 0.00 0.46 -0.75 4.58 4.34 1xdaD1 CYS 7 HB2 -0.03 0.03 0.17 -0.04 2.97 3.09 1xdaD1 CYS 7 HB3 -0.02 0.07 0.22 -0.04 2.97 3.20 1xdaD1 GLY 8 H -0.05 0.61 -0.19 -0.55 8.43 8.25 1xdaD1 GLY 8 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 1xdaD1 GLY 8 HA3 -0.04 0.08 0.26 -0.51 4.01 3.81 1xdaD1 SER 9 H -0.20 0.45 -0.25 -0.55 8.46 7.91 1xdaD1 SER 9 HA -0.25 0.02 0.50 -0.75 4.49 4.01 1xdaD1 SER 9 HB2 -0.28 -0.01 0.11 -0.04 3.95 3.74 1xdaD1 SER 9 HB3 -0.26 0.16 0.20 -0.04 3.93 3.99 1xdaD1 HIS 10 H -0.04 0.43 -0.13 -0.55 8.41 8.12 1xdaD1 HIS 10 HA -0.07 0.02 0.51 -0.75 4.63 4.33 1xdaD1 HIS 10 HB2 -0.06 0.16 0.21 -0.04 3.26 3.53 1xdaD1 HIS 10 HB3 -0.05 -0.05 0.07 -0.04 3.20 3.13 1xdaD1 HIS 10 HD2 -0.06 0.24 -0.00 -0.04 6.97 7.10 1xdaD1 HIS 10 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1xdaD1 LEU 11 H -0.03 0.49 -0.05 -0.55 8.37 8.24 1xdaD1 LEU 11 HA -0.03 0.02 0.33 -0.75 4.35 3.91 1xdaD1 LEU 11 HB2 -0.08 0.14 0.17 -0.04 1.64 1.83 1xdaD1 LEU 11 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.49 1xdaD1 LEU 11 HG 0.02 0.13 -0.05 -0.04 1.64 1.70 1xdaD1 LEU 11 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 1xdaD1 LEU 11 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1xdaD1 VAL 12 H -0.22 0.57 -0.15 -0.55 8.24 7.89 1xdaD1 VAL 12 HA -0.28 0.03 0.51 -0.75 4.13 3.64 1xdaD1 VAL 12 HB -0.00 -0.03 0.02 -0.04 2.12 2.06 1xdaD1 VAL 12 HG13 -0.66 0.02 0.00 -0.04 0.97 0.29 1xdaD1 VAL 12 HG23 -0.20 0.04 0.06 -0.04 0.95 0.81 1xdaD1 GLU 13 H -0.10 0.43 -0.18 -0.55 8.60 8.21 1xdaD1 GLU 13 HA 0.02 0.04 0.58 -0.75 4.29 4.17 1xdaD1 GLU 13 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1xdaD1 GLU 13 HB3 -0.03 0.11 0.16 -0.04 1.99 2.19 1xdaD1 GLU 13 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1xdaD1 GLU 13 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.21 1xdaD1 ALA 14 H -0.04 0.53 -0.17 -0.55 8.40 8.16 1xdaD1 ALA 14 HA -0.01 0.00 0.42 -0.75 4.34 4.00 1xdaD1 ALA 14 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1xdaD1 LEU 15 H -0.20 0.63 -0.02 -0.55 8.37 8.23 1xdaD1 LEU 15 HA -0.21 -0.00 0.53 -0.75 4.35 3.91 1xdaD1 LEU 15 HB2 -1.01 0.08 0.13 -0.04 1.64 0.80 1xdaD1 LEU 15 HB3 -1.20 -0.03 -0.03 -0.04 1.64 0.34 1xdaD1 LEU 15 HG -0.24 0.13 0.05 -0.04 1.64 1.54 1xdaD1 LEU 15 HD13 -0.27 -0.02 -0.05 -0.04 0.93 0.55 1xdaD1 LEU 15 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.70 1xdaD1 TYR 16 H -0.00 0.50 -0.28 -0.55 8.29 7.96 1xdaD1 TYR 16 HA 0.29 0.00 0.28 -0.75 4.56 4.38 1xdaD1 TYR 16 HB2 0.16 0.03 0.13 -0.04 3.06 3.34 1xdaD1 TYR 16 HB3 0.02 0.13 0.19 -0.04 2.98 3.28 1xdaD1 TYR 16 HD2 0.09 0.01 -0.03 -0.04 7.15 7.18 1xdaD1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1xdaD1 LEU 17 H 0.07 0.45 -0.15 -0.55 8.37 8.19 1xdaD1 LEU 17 HA -0.19 0.01 0.54 -0.75 4.35 3.97 1xdaD1 LEU 17 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1xdaD1 LEU 17 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1xdaD1 LEU 17 HG 0.16 0.13 0.09 -0.04 1.64 1.98 1xdaD1 LEU 17 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.90 1xdaD1 LEU 17 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1xdaD1 VAL 18 H -0.06 0.57 -0.04 -0.55 8.24 8.16 1xdaD1 VAL 18 HA -0.04 0.02 0.40 -0.75 4.13 3.75 1xdaD1 VAL 18 HB -0.06 0.04 0.16 -0.04 2.12 2.21 1xdaD1 VAL 18 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 1xdaD1 VAL 18 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.90 1xdaD1 CYS 19 H -0.05 0.64 -0.07 -0.55 8.50 8.47 1xdaD1 CYS 19 HA 0.01 0.01 0.32 -0.75 4.58 4.17 1xdaD1 CYS 19 HB2 0.16 0.05 -0.05 -0.04 2.97 3.09 1xdaD1 CYS 19 HB3 0.13 0.10 -0.05 -0.04 2.97 3.11 1xdaD1 GLY 20 H -0.10 0.36 -0.21 -0.55 8.43 7.93 1xdaD1 GLY 20 HA2 -0.18 0.10 0.31 -0.51 4.01 3.74 1xdaD1 GLY 20 HA3 -0.07 -0.01 0.28 -0.51 4.01 3.70 1xdaD1 GLU 21 H -0.03 0.12 0.20 -0.55 8.60 8.35 1xdaD1 GLU 21 HA -0.01 0.04 0.34 -0.75 4.29 3.89 1xdaD1 GLU 21 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 1xdaD1 GLU 21 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1xdaD1 GLU 21 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 1xdaD1 GLU 21 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.37 1xdaD1 ARG 22 H 0.01 0.39 -0.26 -0.55 8.46 8.04 1xdaD1 ARG 22 HA 0.03 -0.04 0.39 -0.75 4.34 3.97 1xdaD1 ARG 22 HB2 0.05 0.19 0.08 -0.04 1.90 2.18 1xdaD1 ARG 22 HB3 0.06 -0.06 0.03 -0.04 1.80 1.79 1xdaD1 ARG 22 HG2 0.03 -0.08 0.04 -0.04 1.67 1.62 1xdaD1 ARG 22 HG3 0.02 -0.06 0.09 -0.04 1.67 1.68 1xdaD1 ARG 22 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1xdaD1 ARG 22 HD3 0.02 -0.09 0.04 -0.04 3.22 3.15 1xdaD1 GLY 23 H 0.06 0.39 -0.41 -0.55 8.43 7.92 1xdaD1 GLY 23 HA2 0.08 0.01 0.23 -0.51 4.01 3.82 1xdaD1 GLY 23 HA3 -0.02 0.04 0.39 -0.51 4.01 3.91 1xdaD1 PHE 24 H -0.27 0.27 0.19 -0.55 8.34 7.97 1xdaD1 PHE 24 HA 0.14 0.09 0.48 -0.75 4.62 4.58 1xdaD1 PHE 24 HB2 0.12 0.03 0.02 -0.04 3.15 3.27 1xdaD1 PHE 24 HB3 0.07 0.18 -0.26 -0.04 3.06 3.01 1xdaD1 PHE 24 HD2 0.10 0.07 -0.55 -0.04 7.28 6.86 1xdaD1 PHE 24 HE2 0.11 -0.03 -0.16 -0.04 7.38 7.26 1xdaD1 PHE 24 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1xdaD1 PHE 25 H 0.49 0.22 0.17 -0.55 8.34 8.67 1xdaD1 PHE 25 HA 0.03 0.16 0.83 -0.75 4.62 4.89 1xdaD1 PHE 25 HB2 0.08 -0.01 0.09 -0.04 3.15 3.26 1xdaD1 PHE 25 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 1xdaD1 PHE 25 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.16 1xdaD1 PHE 25 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1xdaD1 PHE 25 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1xdaD1 TYR 26 H 0.25 0.23 0.09 -0.55 8.29 8.31 1xdaD1 TYR 26 HA 0.22 0.20 0.92 -0.75 4.56 5.14 1xdaD1 TYR 26 HB2 0.41 0.03 -0.05 -0.04 3.06 3.42 1xdaD1 TYR 26 HB3 0.17 -0.01 0.10 -0.04 2.98 3.20 1xdaD1 TYR 26 HD2 0.08 0.02 -0.07 -0.04 7.15 7.14 1xdaD1 TYR 26 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1xdaD1 THR 27 H -0.24 0.25 -0.05 -0.55 8.28 7.69 1xdaD1 THR 27 HA -0.18 0.18 0.82 -0.75 4.39 4.46 1xdaD1 THR 27 HB -0.07 0.07 0.07 -0.04 4.32 4.35 1xdaD1 THR 27 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1xdaD1 PRO 28 HA -0.28 0.10 0.43 -0.51 4.44 4.17 1xdaD1 PRO 28 HB2 0.03 -0.08 0.07 -0.04 2.28 2.26 1xdaD1 PRO 28 HB3 0.07 0.04 0.06 -0.04 2.02 2.14 1xdaD1 PRO 28 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1xdaD1 PRO 28 HG3 0.09 0.06 0.01 -0.04 2.03 2.14 1xdaD1 PRO 28 HD2 -0.10 0.12 0.18 -0.04 3.68 3.83 1xdaD1 PRO 28 HD3 -0.27 0.25 0.01 -0.04 3.65 3.60 1xdaD1 LYS 29 H 0.03 0.10 0.03 -0.55 8.42 8.02 1xdaD1 LYS 29 HA -0.00 0.27 0.66 -0.75 4.32 4.50 1xdaD1 LYS 29 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 1xdaD1 LYS 29 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1xdaD1 LYS 29 HG2 0.09 -0.00 0.04 -0.04 1.46 1.54 1xdaD1 LYS 29 HG3 0.08 -0.04 0.08 -0.04 1.46 1.54 1xdaD1 LYS 29 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 1xdaD1 LYS 29 HD3 0.11 -0.01 0.02 -0.04 1.68 1.76 1xdaD1 LYS 29 HE2 0.12 -0.01 0.01 -0.04 2.99 3.07 1xdaD1 LYS 29 HE3 0.07 0.01 0.01 -0.04 2.99 3.04