============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 10 1.040 15.996 3.209 -16.292 -99.200 -91.000 TRP6 10 1.020 17.383 3.737 -14.471 -99.200 -91.000 HIS 11 0.900 11.762 -3.651 -19.952 -99.200 -91.000 PHE 12 1.000 12.277 -6.653 -12.957 -99.200 -91.000 TYR 16 0.840 2.550 -8.908 -12.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A13 THR 12 H 0.03 0.15 -0.03 -0.55 8.28 7.88 1jy6A13 THR 12 HA 0.07 -0.13 0.23 -0.75 4.39 3.81 1jy6A13 THR 12 HB 0.14 0.09 -0.02 -0.04 4.32 4.49 1jy6A13 THR 12 HG23 0.16 -0.02 -0.01 -0.04 1.22 1.31 1jy6A13 ALA 13 H 0.07 0.13 -0.02 -0.55 8.40 8.03 1jy6A13 ALA 13 HA 0.14 0.19 0.78 -0.75 4.34 4.70 1jy6A13 ALA 13 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1jy6A13 LEU 14 H 0.09 0.36 -0.15 -0.55 8.37 8.12 1jy6A13 LEU 14 HA 0.02 0.20 0.66 -0.75 4.35 4.48 1jy6A13 LEU 14 HB3 0.02 -0.03 0.19 -0.04 1.64 1.78 1jy6A13 LEU 14 HG 0.01 0.03 0.07 -0.04 1.64 1.71 1jy6A13 LEU 14 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1jy6A13 LEU 14 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1jy6A13 LEU 14 HB2 0.04 -0.09 -0.14 -0.04 1.64 1.41 1jy6A13 ASN 15 H -0.01 0.27 -0.12 -0.55 8.53 8.13 1jy6A13 ASN 15 HA -0.08 0.26 0.94 -0.75 4.76 5.13 1jy6A13 ASN 15 HB3 -0.14 -0.20 -0.19 -0.04 2.79 2.22 1jy6A13 ASN 15 HD21 -1.43 0.02 -0.01 -0.04 7.03 5.57 1jy6A13 ASN 15 HD22 -0.65 0.04 0.02 -0.04 7.74 7.11 1jy6A13 ASN 15 HB2 -0.41 0.10 0.09 -0.04 2.88 2.62 1jy6A13 THR 16 H -0.08 0.23 0.07 -0.55 8.28 7.96 1jy6A13 THR 16 HA -0.10 0.24 0.71 -0.75 4.39 4.48 1jy6A13 THR 16 HB -0.04 0.04 -0.21 -0.04 4.32 4.07 1jy6A13 THR 16 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1jy6A13 ALA 18 H -0.04 0.08 0.09 -0.55 8.40 7.97 1jy6A13 ALA 18 HA -0.03 -0.04 0.35 -0.75 4.34 3.87 1jy6A13 ALA 18 HB3 -0.02 -0.03 -0.00 -0.04 1.41 1.31 1jy6A13 VAL 19 H -0.04 0.07 -0.06 -0.55 8.24 7.66 1jy6A13 VAL 19 HA -0.03 0.24 0.96 -0.75 4.13 4.55 1jy6A13 VAL 19 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 1jy6A13 VAL 19 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.98 1jy6A13 VAL 19 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1jy6A13 GLN 20 H -0.02 0.18 0.06 -0.55 8.47 8.14 1jy6A13 GLN 20 HA -0.17 0.10 0.91 -0.75 4.36 4.45 1jy6A13 GLN 20 HB3 -0.16 0.05 -0.12 -0.04 2.02 1.75 1jy6A13 GLN 20 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 1jy6A13 GLN 20 HE21 -0.01 -0.14 0.10 -0.04 6.97 6.88 1jy6A13 GLN 20 HE22 -0.02 0.19 0.06 -0.04 7.69 7.88 1jy6A13 GLN 20 HB2 -0.18 0.03 0.09 -0.04 2.15 2.05 1jy6A13 GLN 20 HG2 0.01 -0.03 0.18 -0.04 2.40 2.52 1jy6A13 LYS 21 H 0.02 0.25 -0.25 -0.55 8.42 7.88 1jy6A13 LYS 21 HA 0.17 0.32 0.92 -0.75 4.32 4.96 1jy6A13 LYS 21 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.78 1jy6A13 LYS 21 HG3 0.08 -0.24 0.02 -0.04 1.46 1.28 1jy6A13 LYS 21 HD3 0.04 0.06 0.04 -0.04 1.68 1.78 1jy6A13 LYS 21 HE3 0.09 0.00 0.01 -0.04 2.99 3.05 1jy6A13 LYS 21 HB2 0.11 -0.01 0.05 -0.04 1.87 1.99 1jy6A13 LYS 21 HG2 0.04 0.19 0.00 -0.04 1.46 1.65 1jy6A13 LYS 21 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1jy6A13 LYS 21 HE2 0.07 -0.13 0.01 -0.04 2.99 2.90 1jy6A13 TRP 22 H 0.57 0.33 -0.26 -0.55 7.97 8.06 1jy6A13 TRP 22 HA 0.04 0.40 0.86 -0.75 4.62 5.17 1jy6A13 TRP 22 HB3 0.03 -0.13 -0.17 -0.04 3.23 2.91 1jy6A13 TRP 22 HD1 0.06 0.02 -0.07 -0.04 7.22 7.18 1jy6A13 TRP 22 HE1 0.03 0.01 0.00 -0.04 10.20 10.21 1jy6A13 TRP 22 HE3 0.01 0.00 0.02 -0.04 7.59 7.58 1jy6A13 TRP 22 HZ2 0.02 0.00 0.00 -0.04 7.44 7.42 1jy6A13 TRP 22 HZ3 0.00 0.00 0.01 -0.04 7.13 7.10 1jy6A13 TRP 22 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 1jy6A13 TRP 22 HB2 0.02 0.08 0.12 -0.04 3.23 3.41 1jy6A13 HIS 23 H 0.25 0.10 -0.05 -0.55 8.41 8.15 1jy6A13 HIS 23 HA -0.00 0.26 0.86 -0.75 4.63 4.99 1jy6A13 HIS 23 HB3 0.09 -0.20 0.09 -0.04 3.20 3.13 1jy6A13 HIS 23 HD2 -0.04 0.10 -0.43 -0.04 6.97 6.56 1jy6A13 HIS 23 HE1 -0.00 0.02 -0.12 -0.04 7.75 7.61 1jy6A13 HIS 23 HB2 0.05 0.35 0.34 -0.04 3.26 3.96 1jy6A13 PHE 24 H 0.19 0.32 0.15 -0.55 8.34 8.45 1jy6A13 PHE 24 HA -0.34 0.16 0.92 -0.75 4.62 4.60 1jy6A13 PHE 24 HB3 -0.11 -0.01 0.10 -0.04 3.06 2.99 1jy6A13 PHE 24 HD2 -0.06 -0.02 -0.00 -0.04 7.28 7.15 1jy6A13 PHE 24 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 1jy6A13 PHE 24 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.14 1jy6A13 PHE 24 HB2 -0.17 0.07 -0.05 -0.04 3.15 2.95 1jy6A13 VAL 25 H -0.35 0.18 0.12 -0.55 8.24 7.64 1jy6A13 VAL 25 HA -0.25 0.15 0.89 -0.75 4.13 4.16 1jy6A13 VAL 25 HB 0.18 -0.03 -0.04 -0.04 2.12 2.18 1jy6A13 VAL 25 HG13 -0.08 0.00 -0.04 -0.04 0.97 0.82 1jy6A13 VAL 25 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 1jy6A13 LEU 26 H -0.23 0.27 0.03 -0.55 8.37 7.89 1jy6A13 LEU 26 HA -0.13 0.12 0.38 -0.75 4.35 3.97 1jy6A13 LEU 26 HB3 -0.17 0.04 0.06 -0.04 1.64 1.53 1jy6A13 LEU 26 HG 0.24 -0.00 0.02 -0.04 1.64 1.85 1jy6A13 LEU 26 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 1jy6A13 LEU 26 HD23 0.11 0.01 0.08 -0.04 0.89 1.06 1jy6A13 LEU 26 HB2 -0.78 0.09 -0.40 -0.04 1.64 0.51 1jy6A13 GLY 28 H 0.07 0.09 0.11 -0.55 8.43 8.15 1jy6A13 GLY 28 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 1jy6A13 GLY 28 HA3 0.05 -0.02 0.25 -0.51 4.01 3.77 1jy6A13 TYR 29 H 0.26 0.19 0.12 -0.55 8.29 8.31 1jy6A13 TYR 29 HA -0.03 0.07 0.52 -0.75 4.56 4.36 1jy6A13 TYR 29 HB3 -0.03 0.01 0.07 -0.04 2.98 2.98 1jy6A13 TYR 29 HD2 -0.00 -0.03 0.03 -0.04 7.15 7.11 1jy6A13 TYR 29 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1jy6A13 TYR 29 HB2 -0.04 0.11 0.28 -0.04 3.06 3.37 1jy6A13 LYS 30 H -0.07 0.33 0.26 -0.55 8.42 8.38 1jy6A13 LYS 30 HA -0.06 0.21 0.95 -0.75 4.32 4.67 1jy6A13 LYS 30 HB3 -0.03 -0.03 -0.25 -0.04 1.79 1.45 1jy6A13 LYS 30 HG3 -0.08 -0.04 -0.13 -0.04 1.46 1.16 1jy6A13 LYS 30 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.48 1jy6A13 LYS 30 HE3 -0.05 0.00 0.00 -0.04 2.99 2.91 1jy6A13 LYS 30 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 1jy6A13 LYS 30 HG2 -0.06 0.13 0.09 -0.04 1.46 1.57 1jy6A13 LYS 30 HD2 -0.09 -0.03 -0.05 -0.04 1.69 1.48 1jy6A13 LYS 30 HE2 -0.04 0.09 -0.02 -0.04 2.99 2.97 1jy6A13 CYS 31 H 0.09 0.36 0.05 -0.55 8.50 8.45 1jy6A13 CYS 31 HA -0.01 0.19 0.96 -0.75 4.58 4.96 1jy6A13 CYS 31 HB3 0.08 0.00 0.10 -0.04 2.97 3.11 1jy6A13 CYS 31 HB2 0.10 0.01 0.04 -0.04 2.97 3.07 1jy6A13 GLU 32 H -0.12 0.18 0.03 -0.55 8.60 8.14 1jy6A13 GLU 32 HA -0.14 0.08 0.70 -0.75 4.29 4.17 1jy6A13 GLU 32 HB3 -0.59 0.00 -0.02 -0.04 1.99 1.35 1jy6A13 GLU 32 HG3 -0.10 0.00 -0.06 -0.04 2.34 2.14 1jy6A13 GLU 32 HB2 -0.23 -0.03 0.01 -0.04 2.09 1.79 1jy6A13 GLU 32 HG2 -0.08 0.03 -0.00 -0.04 2.34 2.24 1jy6A13 ILE 33 H 0.11 0.10 -0.00 -0.55 8.25 7.91 1jy6A13 ILE 33 HA 0.06 0.21 0.83 -0.75 4.18 4.52 1jy6A13 ILE 33 HB 0.24 -0.04 0.08 -0.04 1.89 2.13 1jy6A13 ILE 33 HG13 0.10 -0.04 -0.77 -0.04 1.21 0.46 1jy6A13 ILE 33 HG23 0.15 0.01 -0.03 -0.04 0.93 1.01 1jy6A13 ILE 33 HD13 0.14 0.00 -0.06 -0.04 0.88 0.93 1jy6A13 ILE 33 HG12 0.09 0.06 -0.08 -0.04 1.49 1.51 1jy6A13 LEU 34 H 0.03 0.20 -0.01 -0.55 8.37 8.05 1jy6A13 LEU 34 HA 0.05 0.23 0.93 -0.75 4.35 4.82 1jy6A13 LEU 34 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 1jy6A13 LEU 34 HG 0.02 -0.07 -0.12 -0.04 1.64 1.43 1jy6A13 LEU 34 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1jy6A13 LEU 34 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1jy6A13 LEU 34 HB2 0.04 -0.01 -0.03 -0.04 1.64 1.60 1jy6A13 ALA 35 H 0.02 0.14 0.04 -0.55 8.40 8.06 1jy6A13 ALA 35 HA 0.01 0.27 0.72 -0.75 4.34 4.58 1jy6A13 ALA 35 HB3 0.01 0.03 0.00 -0.04 1.41 1.41