============================================================================= 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 -2.533 49.117 22.406 -99.200 -91.000 HIS 5 0.900 5.327 53.513 9.457 -99.200 -91.000 HIS 10 0.900 -2.700 46.889 7.004 -99.200 -91.000 TYR 16 0.840 -5.827 53.008 -5.326 -99.200 -91.000 PHE 24 1.000 -6.223 58.878 -0.265 -99.200 -91.000 PHE 25 1.000 -6.194 67.314 0.528 -99.200 -91.000 TYR 26 0.840 -2.222 58.964 6.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkyD1 PHE 1 HA 0.00 -0.08 0.19 -0.75 4.62 3.99 3gkyD1 PHE 1 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 3gkyD1 PHE 1 HB3 0.00 -0.00 0.05 -0.04 3.06 3.07 3gkyD1 PHE 1 HD2 0.00 0.00 -0.03 -0.04 7.28 7.22 3gkyD1 PHE 1 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 3gkyD1 PHE 1 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 3gkyD1 VAL 2 H -0.03 0.23 0.13 -0.55 8.24 8.02 3gkyD1 VAL 2 HA -0.48 0.16 0.54 -0.75 4.13 3.60 3gkyD1 VAL 2 HB -0.10 -0.03 -0.13 -0.04 2.12 1.82 3gkyD1 VAL 2 HG13 -0.15 -0.10 0.13 -0.04 0.97 0.80 3gkyD1 VAL 2 HG23 -0.16 0.05 -0.30 -0.04 0.95 0.50 3gkyD1 ASN 3 H -0.10 0.18 0.13 -0.55 8.53 8.20 3gkyD1 ASN 3 HA 0.02 0.11 0.58 -0.75 4.76 4.72 3gkyD1 ASN 3 HB2 -0.01 0.12 0.17 -0.04 2.88 3.12 3gkyD1 ASN 3 HB3 -0.00 -0.03 0.23 -0.04 2.79 2.94 3gkyD1 ASN 3 HD21 0.06 0.04 0.05 -0.04 7.03 7.14 3gkyD1 ASN 3 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 3gkyD1 GLN 4 H 0.06 0.25 0.27 -0.55 8.47 8.51 3gkyD1 GLN 4 HA 0.05 0.09 0.35 -0.75 4.36 4.10 3gkyD1 GLN 4 HB2 0.09 -0.02 0.12 -0.04 2.15 2.29 3gkyD1 GLN 4 HB3 0.09 0.04 0.05 -0.04 2.02 2.15 3gkyD1 GLN 4 HG2 0.06 0.06 0.09 -0.04 2.40 2.57 3gkyD1 GLN 4 HG3 0.07 0.02 0.14 -0.04 2.39 2.58 3gkyD1 GLN 4 HE21 0.05 0.04 0.02 -0.04 6.97 7.04 3gkyD1 GLN 4 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 3gkyD1 HIS 5 H 0.16 0.08 -0.14 -0.55 8.41 7.96 3gkyD1 HIS 5 HA 0.06 0.12 0.42 -0.75 4.63 4.48 3gkyD1 HIS 5 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 3gkyD1 HIS 5 HB3 0.03 -0.05 0.07 -0.04 3.20 3.20 3gkyD1 HIS 5 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 3gkyD1 HIS 5 HE1 0.03 0.03 -0.01 -0.04 7.75 7.76 3gkyD1 LEU 6 H 0.07 0.06 -0.18 -0.55 8.37 7.78 3gkyD1 LEU 6 HA -0.07 0.09 0.42 -0.75 4.35 4.04 3gkyD1 LEU 6 HB2 -0.00 0.05 0.12 -0.04 1.64 1.76 3gkyD1 LEU 6 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 3gkyD1 LEU 6 HG 0.06 -0.09 0.07 -0.04 1.64 1.64 3gkyD1 LEU 6 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 3gkyD1 LEU 6 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 3gkyD1 CYS 7 H 0.00 0.54 -0.10 -0.55 8.50 8.40 3gkyD1 CYS 7 HA -0.05 0.02 0.35 -0.75 4.58 4.15 3gkyD1 CYS 7 HB2 -0.04 0.00 0.01 -0.04 2.97 2.90 3gkyD1 CYS 7 HB3 0.02 0.03 0.09 -0.04 2.97 3.07 3gkyD1 GLY 8 H 0.04 0.65 -0.22 -0.55 8.43 8.36 3gkyD1 GLY 8 HA2 0.07 -0.03 0.34 -0.51 4.01 3.87 3gkyD1 GLY 8 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 3gkyD1 SER 9 H -0.07 0.43 -0.27 -0.55 8.46 8.00 3gkyD1 SER 9 HA -0.15 -0.00 0.44 -0.75 4.49 4.02 3gkyD1 SER 9 HB2 -0.17 -0.02 0.15 -0.04 3.95 3.87 3gkyD1 SER 9 HB3 -0.03 0.26 0.22 -0.04 3.93 4.33 3gkyD1 HIS 10 H 0.17 0.44 -0.13 -0.55 8.41 8.36 3gkyD1 HIS 10 HA -0.06 0.03 0.43 -0.75 4.63 4.28 3gkyD1 HIS 10 HB2 -0.04 0.15 0.16 -0.04 3.26 3.50 3gkyD1 HIS 10 HB3 -0.04 -0.04 0.03 -0.04 3.20 3.11 3gkyD1 HIS 10 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 3gkyD1 HIS 10 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.60 3gkyD1 LEU 11 H 0.03 0.48 -0.09 -0.55 8.37 8.24 3gkyD1 LEU 11 HA -0.00 0.03 0.46 -0.75 4.35 4.08 3gkyD1 LEU 11 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 3gkyD1 LEU 11 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 3gkyD1 LEU 11 HG 0.04 0.09 -0.09 -0.04 1.64 1.65 3gkyD1 LEU 11 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 3gkyD1 LEU 11 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3gkyD1 VAL 12 H -0.16 0.66 -0.06 -0.55 8.24 8.13 3gkyD1 VAL 12 HA -0.21 0.03 0.43 -0.75 4.13 3.62 3gkyD1 VAL 12 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 3gkyD1 VAL 12 HG13 -0.57 0.03 0.02 -0.04 0.97 0.40 3gkyD1 VAL 12 HG23 -0.14 0.04 0.07 -0.04 0.95 0.88 3gkyD1 GLU 13 H -0.08 0.39 -0.30 -0.55 8.60 8.06 3gkyD1 GLU 13 HA 0.01 0.03 0.48 -0.75 4.29 4.06 3gkyD1 GLU 13 HB2 -0.10 0.06 0.14 -0.04 2.09 2.15 3gkyD1 GLU 13 HB3 -0.06 0.14 0.15 -0.04 1.99 2.18 3gkyD1 GLU 13 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.19 3gkyD1 GLU 13 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 3gkyD1 ALA 14 H -0.05 0.44 -0.20 -0.55 8.40 8.05 3gkyD1 ALA 14 HA -0.02 0.02 0.46 -0.75 4.34 4.04 3gkyD1 ALA 14 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 3gkyD1 LEU 15 H -0.21 0.54 -0.11 -0.55 8.37 8.04 3gkyD1 LEU 15 HA -0.30 0.00 0.39 -0.75 4.35 3.69 3gkyD1 LEU 15 HB2 -0.89 0.10 0.13 -0.04 1.64 0.93 3gkyD1 LEU 15 HB3 -1.89 -0.03 -0.09 -0.04 1.64 -0.41 3gkyD1 LEU 15 HG -0.23 0.08 0.03 -0.04 1.64 1.48 3gkyD1 LEU 15 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 3gkyD1 LEU 15 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 3gkyD1 TYR 16 H -0.06 0.50 -0.27 -0.55 8.29 7.91 3gkyD1 TYR 16 HA 0.21 0.00 0.39 -0.75 4.56 4.41 3gkyD1 TYR 16 HB2 0.13 -0.00 0.12 -0.04 3.06 3.26 3gkyD1 TYR 16 HB3 -0.01 0.14 0.21 -0.04 2.98 3.27 3gkyD1 TYR 16 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 3gkyD1 TYR 16 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 3gkyD1 LEU 17 H 0.03 0.46 -0.19 -0.55 8.37 8.13 3gkyD1 LEU 17 HA -0.20 0.01 0.42 -0.75 4.35 3.83 3gkyD1 LEU 17 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 3gkyD1 LEU 17 HB3 -0.02 0.09 0.21 -0.04 1.64 1.88 3gkyD1 LEU 17 HG -0.04 0.02 -0.26 -0.04 1.64 1.33 3gkyD1 LEU 17 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3gkyD1 LEU 17 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 3gkyD1 VAL 18 H -0.09 0.58 -0.03 -0.55 8.24 8.14 3gkyD1 VAL 18 HA -0.06 0.10 0.58 -0.75 4.13 4.00 3gkyD1 VAL 18 HB -0.08 -0.00 0.05 -0.04 2.12 2.05 3gkyD1 VAL 18 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 3gkyD1 VAL 18 HG23 -0.05 0.08 0.05 -0.04 0.95 0.99 3gkyD1 CYS 19 H -0.10 0.61 -0.01 -0.55 8.50 8.46 3gkyD1 CYS 19 HA -0.02 0.04 0.47 -0.75 4.58 4.31 3gkyD1 CYS 19 HB2 0.12 0.08 -0.02 -0.04 2.97 3.10 3gkyD1 CYS 19 HB3 0.09 0.04 -0.09 -0.04 2.97 2.97 3gkyD1 GLY 20 H -0.12 0.36 -0.20 -0.55 8.43 7.93 3gkyD1 GLY 20 HA2 -0.17 0.12 0.32 -0.51 4.01 3.76 3gkyD1 GLY 20 HA3 -0.08 0.01 0.40 -0.51 4.01 3.83 3gkyD1 GLU 21 H -0.04 0.17 0.24 -0.55 8.60 8.43 3gkyD1 GLU 21 HA -0.03 0.11 0.55 -0.75 4.29 4.17 3gkyD1 GLU 21 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 3gkyD1 GLU 21 HB3 -0.02 0.00 0.15 -0.04 1.99 2.08 3gkyD1 GLU 21 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 3gkyD1 GLU 21 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.26 3gkyD1 ARG 22 H -0.01 0.44 -0.28 -0.55 8.46 8.06 3gkyD1 ARG 22 HA -0.01 0.04 0.56 -0.75 4.34 4.17 3gkyD1 ARG 22 HB2 0.02 0.11 0.05 -0.04 1.90 2.03 3gkyD1 ARG 22 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 3gkyD1 ARG 22 HG2 -0.01 -0.10 0.01 -0.04 1.67 1.53 3gkyD1 ARG 22 HG3 -0.01 0.24 0.16 -0.04 1.67 2.02 3gkyD1 ARG 22 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 3gkyD1 ARG 22 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.18 3gkyD1 GLY 23 H 0.02 0.16 -0.51 -0.55 8.43 7.56 3gkyD1 GLY 23 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 3gkyD1 GLY 23 HA3 -0.14 0.05 0.30 -0.51 4.01 3.71 3gkyD1 PHE 24 H -0.53 0.25 0.16 -0.55 8.34 7.66 3gkyD1 PHE 24 HA -0.18 0.12 0.48 -0.75 4.62 4.29 3gkyD1 PHE 24 HB2 0.03 0.02 0.02 -0.04 3.15 3.18 3gkyD1 PHE 24 HB3 -0.02 0.16 -0.23 -0.04 3.06 2.92 3gkyD1 PHE 24 HD2 0.05 0.05 -0.51 -0.04 7.28 6.82 3gkyD1 PHE 24 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.24 3gkyD1 PHE 24 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 3gkyD1 PHE 25 H 0.25 0.21 0.15 -0.55 8.34 8.40 3gkyD1 PHE 25 HA 0.04 0.17 0.84 -0.75 4.62 4.91 3gkyD1 PHE 25 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 3gkyD1 PHE 25 HB3 0.05 0.01 -0.07 -0.04 3.06 3.01 3gkyD1 PHE 25 HD2 0.02 0.00 -0.01 -0.04 7.28 7.26 3gkyD1 PHE 25 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 3gkyD1 PHE 25 HZ 0.00 0.01 -0.04 -0.04 7.32 7.24 3gkyD1 TYR 26 H 0.34 0.25 0.06 -0.55 8.29 8.39 3gkyD1 TYR 26 HA 0.21 0.17 0.85 -0.75 4.56 5.04 3gkyD1 TYR 26 HB2 0.36 0.04 -0.08 -0.04 3.06 3.33 3gkyD1 TYR 26 HB3 0.17 0.00 0.15 -0.04 2.98 3.26 3gkyD1 TYR 26 HD2 0.11 0.02 -0.03 -0.04 7.15 7.21 3gkyD1 TYR 26 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 3gkyD1 THR 27 H -0.15 0.25 -0.11 -0.55 8.28 7.72 3gkyD1 THR 27 HA -0.16 0.22 0.82 -0.75 4.39 4.52 3gkyD1 THR 27 HB -0.07 0.02 -0.12 -0.04 4.32 4.11 3gkyD1 THR 27 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.91 3gkyD1 PRO 28 HA -0.22 0.05 0.37 -0.51 4.44 4.13 3gkyD1 PRO 28 HB2 -0.05 -0.05 0.11 -0.04 2.28 2.25 3gkyD1 PRO 28 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 3gkyD1 PRO 28 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 3gkyD1 PRO 28 HG3 -0.29 0.03 0.00 -0.04 2.03 1.72 3gkyD1 PRO 28 HD2 -0.13 0.13 0.10 -0.04 3.68 3.74 3gkyD1 PRO 28 HD3 -0.52 0.24 -0.18 -0.04 3.65 3.14 3gkyD1 LYS 29 H -0.06 0.16 -0.14 -0.55 8.42 7.83 3gkyD1 LYS 29 HA -0.03 0.20 0.94 -0.75 4.32 4.67 3gkyD1 LYS 29 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 3gkyD1 LYS 29 HB3 -0.02 0.02 0.17 -0.04 1.79 1.92 3gkyD1 LYS 29 HG2 -0.00 0.00 0.00 -0.04 1.46 1.42 3gkyD1 LYS 29 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.30 3gkyD1 LYS 29 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 3gkyD1 LYS 29 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3gkyD1 LYS 29 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3gkyD1 LYS 29 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 3gkyD1 ALA 30 H -0.04 0.28 -0.14 -0.55 8.40 7.95 3gkyD1 ALA 30 HA -0.04 0.06 0.11 -0.75 4.34 3.71 3gkyD1 ALA 30 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41