============================================================================= 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 26.533 12.882 10.065 -99.200 -91.000 HIS 5 0.900 20.538 5.328 9.880 -99.200 -91.000 HIS 10 0.900 11.141 6.839 13.039 -99.200 -91.000 TYR 16 0.840 4.165 1.136 2.733 -99.200 -91.000 PHE 24 1.000 7.957 6.173 -0.391 -99.200 -91.000 PHE 25 1.000 11.259 7.839 -8.410 -99.200 -91.000 TYR 26 0.840 14.535 9.238 1.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wavH1 PHE 1 HA 0.01 -0.02 0.15 -0.75 4.62 4.02 1wavH1 PHE 1 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 1wavH1 PHE 1 HB3 0.00 0.02 0.01 -0.04 3.06 3.05 1wavH1 PHE 1 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1wavH1 PHE 1 HE2 0.02 0.03 0.02 -0.04 7.38 7.41 1wavH1 PHE 1 HZ 0.02 0.04 0.02 -0.04 7.32 7.36 1wavH1 VAL 2 H 0.03 0.24 0.14 -0.55 8.24 8.10 1wavH1 VAL 2 HA -0.08 0.07 0.37 -0.75 4.13 3.74 1wavH1 VAL 2 HB -0.02 0.07 0.09 -0.04 2.12 2.22 1wavH1 VAL 2 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1wavH1 VAL 2 HG23 -0.19 -0.01 0.03 -0.04 0.95 0.75 1wavH1 ASN 3 H -0.02 0.17 -0.19 -0.55 8.53 7.94 1wavH1 ASN 3 HA 0.00 0.06 0.28 -0.75 4.76 4.34 1wavH1 ASN 3 HB2 -0.00 0.05 0.07 -0.04 2.88 2.95 1wavH1 ASN 3 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1wavH1 ASN 3 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1wavH1 ASN 3 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.66 1wavH1 GLN 4 H -0.15 0.20 -0.32 -0.55 8.47 7.66 1wavH1 GLN 4 HA -0.04 0.10 0.51 -0.75 4.36 4.17 1wavH1 GLN 4 HB2 -0.22 0.04 0.06 -0.04 2.15 1.99 1wavH1 GLN 4 HB3 -0.08 0.02 0.02 -0.04 2.02 1.95 1wavH1 GLN 4 HG2 -0.16 -0.07 0.02 -0.04 2.40 2.16 1wavH1 GLN 4 HG3 -0.20 0.07 0.03 -0.04 2.39 2.25 1wavH1 GLN 4 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 1wavH1 GLN 4 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1wavH1 HIS 5 H -0.04 0.20 0.02 -0.55 8.41 8.05 1wavH1 HIS 5 HA -0.03 0.03 0.53 -0.75 4.63 4.40 1wavH1 HIS 5 HB2 -0.07 0.01 0.15 -0.04 3.26 3.31 1wavH1 HIS 5 HB3 -0.06 0.13 0.24 -0.04 3.20 3.47 1wavH1 HIS 5 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1wavH1 HIS 5 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1wavH1 LEU 6 H 0.10 0.70 -0.18 -0.55 8.37 8.44 1wavH1 LEU 6 HA 0.09 0.05 0.50 -0.75 4.35 4.24 1wavH1 LEU 6 HB2 0.07 0.07 -0.07 -0.04 1.64 1.66 1wavH1 LEU 6 HB3 0.06 0.03 -0.12 -0.04 1.64 1.57 1wavH1 LEU 6 HG 0.11 0.01 0.00 -0.04 1.64 1.72 1wavH1 LEU 6 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.01 1wavH1 LEU 6 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1wavH1 CYS 7 H 0.01 0.22 -0.40 -0.55 8.50 7.78 1wavH1 CYS 7 HA 0.05 0.08 0.66 -0.75 4.58 4.62 1wavH1 CYS 7 HB2 -0.00 0.07 0.17 -0.04 2.97 3.16 1wavH1 CYS 7 HB3 -0.00 0.14 0.27 -0.04 2.97 3.34 1wavH1 GLY 8 H -0.03 0.64 0.14 -0.55 8.43 8.63 1wavH1 GLY 8 HA2 -0.03 -0.04 0.41 -0.51 4.01 3.84 1wavH1 GLY 8 HA3 -0.06 0.09 0.40 -0.51 4.01 3.93 1wavH1 SER 9 H -0.15 0.45 -0.32 -0.55 8.46 7.89 1wavH1 SER 9 HA -0.21 -0.01 0.12 -0.75 4.49 3.64 1wavH1 SER 9 HB2 -0.22 -0.01 0.02 -0.04 3.95 3.69 1wavH1 SER 9 HB3 -0.19 -0.04 0.08 -0.04 3.93 3.74 1wavH1 HIS 10 H 0.00 0.43 -0.66 -0.55 8.41 7.64 1wavH1 HIS 10 HA -0.06 0.15 0.98 -0.75 4.63 4.94 1wavH1 HIS 10 HB2 -0.04 0.11 0.15 -0.04 3.26 3.44 1wavH1 HIS 10 HB3 -0.04 -0.08 -0.01 -0.04 3.20 3.03 1wavH1 HIS 10 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.89 1wavH1 HIS 10 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1wavH1 LEU 11 H -0.03 0.45 0.15 -0.55 8.37 8.40 1wavH1 LEU 11 HA -0.04 -0.00 0.38 -0.75 4.35 3.94 1wavH1 LEU 11 HB2 -0.08 0.05 0.24 -0.04 1.64 1.81 1wavH1 LEU 11 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 1wavH1 LEU 11 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1wavH1 LEU 11 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1wavH1 LEU 11 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1wavH1 VAL 12 H -0.26 0.57 -0.08 -0.55 8.24 7.92 1wavH1 VAL 12 HA -0.33 -0.04 0.19 -0.75 4.13 3.20 1wavH1 VAL 12 HB -0.30 0.22 0.05 -0.04 2.12 2.04 1wavH1 VAL 12 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1wavH1 VAL 12 HG23 -0.62 -0.02 -0.01 -0.04 0.95 0.26 1wavH1 GLU 13 H -0.11 0.32 -0.50 -0.55 8.60 7.76 1wavH1 GLU 13 HA 0.04 0.07 0.66 -0.75 4.29 4.31 1wavH1 GLU 13 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 1wavH1 GLU 13 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 1wavH1 GLU 13 HG2 -0.11 -0.06 -0.05 -0.04 2.34 2.07 1wavH1 GLU 13 HG3 -0.16 0.21 0.05 -0.04 2.34 2.41 1wavH1 ALA 14 H -0.04 0.49 0.09 -0.55 8.40 8.39 1wavH1 ALA 14 HA 0.00 0.01 0.55 -0.75 4.34 4.16 1wavH1 ALA 14 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1wavH1 LEU 15 H -0.19 0.57 -0.02 -0.55 8.37 8.19 1wavH1 LEU 15 HA -0.18 -0.01 0.46 -0.75 4.35 3.87 1wavH1 LEU 15 HB2 -0.86 0.06 -0.03 -0.04 1.64 0.76 1wavH1 LEU 15 HB3 -1.21 0.01 -0.09 -0.04 1.64 0.31 1wavH1 LEU 15 HG -0.21 -0.01 -0.04 -0.04 1.64 1.33 1wavH1 LEU 15 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.60 1wavH1 LEU 15 HD23 -0.12 -0.00 -0.01 -0.04 0.89 0.72 1wavH1 TYR 16 H 0.06 0.45 -0.30 -0.55 8.29 7.95 1wavH1 TYR 16 HA 0.43 -0.02 0.14 -0.75 4.56 4.36 1wavH1 TYR 16 HB2 0.31 0.03 0.14 -0.04 3.06 3.50 1wavH1 TYR 16 HB3 0.07 0.07 0.21 -0.04 2.98 3.29 1wavH1 TYR 16 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 1wavH1 TYR 16 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1wavH1 LEU 17 H 0.10 0.35 -0.40 -0.55 8.37 7.88 1wavH1 LEU 17 HA -0.04 0.02 0.47 -0.75 4.35 4.04 1wavH1 LEU 17 HB2 0.07 0.18 0.24 -0.04 1.64 2.09 1wavH1 LEU 17 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1wavH1 LEU 17 HG 0.07 -0.05 0.03 -0.04 1.64 1.65 1wavH1 LEU 17 HD13 0.24 0.01 -0.02 -0.04 0.93 1.12 1wavH1 LEU 17 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 1wavH1 VAL 18 H -0.02 0.57 0.10 -0.55 8.24 8.34 1wavH1 VAL 18 HA -0.02 0.05 0.57 -0.75 4.13 3.98 1wavH1 VAL 18 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1wavH1 VAL 18 HG13 -0.02 0.08 0.07 -0.04 0.97 1.06 1wavH1 VAL 18 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 1wavH1 CYS 19 H -0.01 0.50 -0.02 -0.55 8.50 8.43 1wavH1 CYS 19 HA 0.02 0.01 0.41 -0.75 4.58 4.25 1wavH1 CYS 19 HB2 0.16 0.08 -0.16 -0.04 2.97 3.01 1wavH1 CYS 19 HB3 0.11 -0.01 0.06 -0.04 2.97 3.08 1wavH1 GLY 20 H -0.10 0.28 -0.48 -0.55 8.43 7.58 1wavH1 GLY 20 HA2 -0.15 0.08 0.29 -0.51 4.01 3.71 1wavH1 GLY 20 HA3 -0.06 -0.04 0.22 -0.51 4.01 3.62 1wavH1 GLU 21 H -0.04 0.09 0.16 -0.55 8.60 8.25 1wavH1 GLU 21 HA -0.04 0.01 0.36 -0.75 4.29 3.86 1wavH1 GLU 21 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 1wavH1 GLU 21 HB3 -0.02 -0.05 0.17 -0.04 1.99 2.05 1wavH1 GLU 21 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1wavH1 GLU 21 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1wavH1 ARG 22 H -0.02 0.15 -0.32 -0.55 8.46 7.73 1wavH1 ARG 22 HA 0.01 -0.08 0.30 -0.75 4.34 3.81 1wavH1 ARG 22 HB2 0.01 -0.03 0.17 -0.04 1.90 2.00 1wavH1 ARG 22 HB3 0.04 0.13 0.14 -0.04 1.80 2.06 1wavH1 ARG 22 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1wavH1 ARG 22 HG3 0.02 -0.08 0.05 -0.04 1.67 1.62 1wavH1 ARG 22 HD2 0.01 -0.08 0.02 -0.04 3.22 3.14 1wavH1 ARG 22 HD3 0.02 0.11 0.06 -0.04 3.22 3.36 1wavH1 GLY 23 H 0.02 0.32 -0.19 -0.55 8.43 8.03 1wavH1 GLY 23 HA2 -0.07 0.00 0.19 -0.51 4.01 3.63 1wavH1 GLY 23 HA3 -0.06 0.10 0.57 -0.51 4.01 4.11 1wavH1 PHE 24 H -0.33 0.24 0.16 -0.55 8.34 7.85 1wavH1 PHE 24 HA 0.13 0.08 0.35 -0.75 4.62 4.43 1wavH1 PHE 24 HB2 0.10 0.01 0.06 -0.04 3.15 3.28 1wavH1 PHE 24 HB3 0.05 0.18 -0.27 -0.04 3.06 2.98 1wavH1 PHE 24 HD2 0.07 0.04 -0.55 -0.04 7.28 6.80 1wavH1 PHE 24 HE2 0.09 -0.03 -0.16 -0.04 7.38 7.25 1wavH1 PHE 24 HZ 0.04 0.06 -0.01 -0.04 7.32 7.36 1wavH1 PHE 25 H 0.49 0.21 0.14 -0.55 8.34 8.62 1wavH1 PHE 25 HA 0.11 0.20 0.82 -0.75 4.62 4.99 1wavH1 PHE 25 HB2 0.09 -0.02 0.05 -0.04 3.15 3.22 1wavH1 PHE 25 HB3 0.08 0.01 -0.17 -0.04 3.06 2.94 1wavH1 PHE 25 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 1wavH1 PHE 25 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1wavH1 PHE 25 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1wavH1 TYR 26 H 0.34 0.24 0.03 -0.55 8.29 8.35 1wavH1 TYR 26 HA 0.18 0.19 0.91 -0.75 4.56 5.08 1wavH1 TYR 26 HB2 0.28 0.01 -0.02 -0.04 3.06 3.29 1wavH1 TYR 26 HB3 0.14 0.01 0.14 -0.04 2.98 3.22 1wavH1 TYR 26 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1wavH1 TYR 26 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1wavH1 THR 27 H -0.09 0.29 -0.07 -0.55 8.28 7.86 1wavH1 THR 27 HA -0.11 0.16 0.67 -0.75 4.39 4.35 1wavH1 THR 27 HB -0.05 0.02 0.08 -0.04 4.32 4.33 1wavH1 THR 27 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.94 1wavH1 PRO 28 HA -0.20 0.24 0.59 -0.51 4.44 4.56 1wavH1 PRO 28 HB2 -0.05 0.02 0.08 -0.04 2.28 2.28 1wavH1 PRO 28 HB3 -0.15 0.01 0.10 -0.04 2.02 1.94 1wavH1 PRO 28 HG2 -0.07 0.03 -0.04 -0.04 2.03 1.91 1wavH1 PRO 28 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1wavH1 PRO 28 HD2 -0.25 0.27 -0.07 -0.04 3.68 3.59 1wavH1 PRO 28 HD3 -1.25 0.08 -0.27 -0.04 3.65 2.17 1wavH1 LYS 29 H -0.07 0.18 -0.37 -0.55 8.42 7.61 1wavH1 LYS 29 HA -0.02 0.15 0.60 -0.75 4.32 4.29 1wavH1 LYS 29 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.95 1wavH1 LYS 29 HB3 -0.01 0.00 0.14 -0.04 1.79 1.88 1wavH1 LYS 29 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 1wavH1 LYS 29 HG3 -0.01 -0.02 -0.29 -0.04 1.46 1.10 1wavH1 LYS 29 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1wavH1 LYS 29 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1wavH1 LYS 29 HE2 0.01 0.00 -0.00 -0.04 2.99 2.97 1wavH1 LYS 29 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1wavH1 ALA 30 H -0.04 0.35 -0.52 -0.55 8.40 7.65 1wavH1 ALA 30 HA -0.03 0.09 0.02 -0.75 4.34 3.67 1wavH1 ALA 30 HB3 -0.05 0.10 0.05 -0.04 1.41 1.47