============================================================================= 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 12.729 2.141 -15.876 -99.200 -91.000 TRP6 10 1.020 11.670 0.664 -14.390 -99.200 -91.000 HIS 11 0.900 12.545 -4.569 -21.594 -99.200 -91.000 PHE 12 1.000 12.907 -5.972 -12.909 -99.200 -91.000 TYR 16 0.840 3.264 -8.116 -12.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A12 THR 12 H -0.07 0.06 0.08 -0.55 8.28 7.81 1jy6A12 THR 12 HA -0.13 -0.08 0.15 -0.75 4.39 3.58 1jy6A12 THR 12 HB -0.08 -0.04 0.07 -0.04 4.32 4.24 1jy6A12 THR 12 HG23 -0.08 -0.01 0.02 -0.04 1.22 1.11 1jy6A12 ALA 13 H -0.02 0.10 0.06 -0.55 8.40 8.00 1jy6A12 ALA 13 HA 0.11 0.20 0.90 -0.75 4.34 4.80 1jy6A12 ALA 13 HB3 0.18 0.01 -0.16 -0.04 1.41 1.40 1jy6A12 LEU 14 H 0.07 0.21 0.22 -0.55 8.37 8.32 1jy6A12 LEU 14 HA 0.02 0.16 0.88 -0.75 4.35 4.66 1jy6A12 LEU 14 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1jy6A12 LEU 14 HG 0.05 -0.02 0.22 -0.04 1.64 1.85 1jy6A12 LEU 14 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1jy6A12 LEU 14 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1jy6A12 LEU 14 HB2 0.02 0.02 0.00 -0.04 1.64 1.64 1jy6A12 ASN 15 H 0.02 0.19 0.10 -0.55 8.53 8.29 1jy6A12 ASN 15 HA 0.03 0.37 1.05 -0.75 4.76 5.45 1jy6A12 ASN 15 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.74 1jy6A12 ASN 15 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1jy6A12 ASN 15 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 1jy6A12 ASN 15 HB2 0.02 0.01 0.00 -0.04 2.88 2.86 1jy6A12 THR 16 H 0.02 0.41 0.08 -0.55 8.28 8.24 1jy6A12 THR 16 HA 0.01 0.26 0.80 -0.75 4.39 4.72 1jy6A12 THR 16 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1jy6A12 THR 16 HG23 0.01 -0.02 -0.27 -0.04 1.22 0.91 1jy6A12 ALA 18 H 0.02 0.01 0.12 -0.55 8.40 7.99 1jy6A12 ALA 18 HA 0.01 -0.06 0.08 -0.75 4.34 3.63 1jy6A12 ALA 18 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 1jy6A12 VAL 19 H 0.02 0.44 -0.48 -0.55 8.24 7.67 1jy6A12 VAL 19 HA 0.03 0.16 0.89 -0.75 4.13 4.46 1jy6A12 VAL 19 HB 0.03 -0.04 0.03 -0.04 2.12 2.10 1jy6A12 VAL 19 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1jy6A12 VAL 19 HG23 0.02 -0.00 0.16 -0.04 0.95 1.09 1jy6A12 GLN 20 H 0.05 0.13 0.03 -0.55 8.47 8.14 1jy6A12 GLN 20 HA 0.06 0.31 0.84 -0.75 4.36 4.82 1jy6A12 GLN 20 HB3 0.05 -0.05 0.10 -0.04 2.02 2.08 1jy6A12 GLN 20 HG3 0.03 0.01 -0.13 -0.04 2.39 2.25 1jy6A12 GLN 20 HE21 0.02 -0.01 -0.18 -0.04 6.97 6.76 1jy6A12 GLN 20 HE22 -0.01 0.00 -0.10 -0.04 7.69 7.54 1jy6A12 GLN 20 HB2 0.03 0.03 -0.24 -0.04 2.15 1.93 1jy6A12 GLN 20 HG2 0.06 0.05 -0.24 -0.04 2.40 2.23 1jy6A12 LYS 21 H 0.10 0.34 0.15 -0.55 8.42 8.46 1jy6A12 LYS 21 HA 0.21 0.24 1.00 -0.75 4.32 5.02 1jy6A12 LYS 21 HB3 0.07 -0.13 -0.05 -0.04 1.79 1.64 1jy6A12 LYS 21 HG3 0.06 0.03 -0.13 -0.04 1.46 1.37 1jy6A12 LYS 21 HD3 0.06 -0.16 -0.10 -0.04 1.68 1.44 1jy6A12 LYS 21 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1jy6A12 LYS 21 HB2 0.06 0.13 0.03 -0.04 1.87 2.05 1jy6A12 LYS 21 HG2 0.09 0.01 -0.09 -0.04 1.46 1.43 1jy6A12 LYS 21 HD2 0.04 0.03 -0.06 -0.04 1.69 1.66 1jy6A12 LYS 21 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 1jy6A12 TRP 22 H 0.28 0.45 0.25 -0.55 7.97 8.40 1jy6A12 TRP 22 HA 0.06 0.15 0.98 -0.75 4.62 5.06 1jy6A12 TRP 22 HB3 0.02 -0.05 -0.13 -0.04 3.23 3.02 1jy6A12 TRP 22 HD1 0.02 0.03 0.14 -0.04 7.22 7.37 1jy6A12 TRP 22 HE1 0.02 -0.00 0.03 -0.04 10.20 10.21 1jy6A12 TRP 22 HE3 0.05 0.02 -0.14 -0.04 7.59 7.48 1jy6A12 TRP 22 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 1jy6A12 TRP 22 HZ3 0.20 0.01 -0.02 -0.04 7.13 7.28 1jy6A12 TRP 22 HH2 0.10 -0.00 -0.01 -0.04 7.19 7.24 1jy6A12 TRP 22 HB2 0.04 0.08 -0.09 -0.04 3.23 3.21 1jy6A12 HIS 23 H 0.22 0.24 0.08 -0.55 8.41 8.40 1jy6A12 HIS 23 HA -0.24 0.19 1.01 -0.75 4.63 4.84 1jy6A12 HIS 23 HB3 0.01 0.02 0.14 -0.04 3.20 3.33 1jy6A12 HIS 23 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.81 1jy6A12 HIS 23 HE1 -0.04 -0.01 -0.13 -0.04 7.75 7.52 1jy6A12 HIS 23 HB2 -0.05 -0.01 -0.10 -0.04 3.26 3.06 1jy6A12 PHE 24 H -0.17 0.40 0.05 -0.55 8.34 8.06 1jy6A12 PHE 24 HA 0.13 0.18 0.99 -0.75 4.62 5.17 1jy6A12 PHE 24 HB3 0.02 0.04 0.16 -0.04 3.06 3.24 1jy6A12 PHE 24 HD2 0.20 0.01 0.02 -0.04 7.28 7.46 1jy6A12 PHE 24 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 1jy6A12 PHE 24 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 1jy6A12 PHE 24 HB2 0.30 -0.02 -0.11 -0.04 3.15 3.28 1jy6A12 VAL 25 H 0.11 0.23 0.11 -0.55 8.24 8.14 1jy6A12 VAL 25 HA -0.16 0.34 1.10 -0.75 4.13 4.65 1jy6A12 VAL 25 HB 0.10 -0.05 -0.09 -0.04 2.12 2.04 1jy6A12 VAL 25 HG13 0.09 0.01 0.02 -0.04 0.97 1.04 1jy6A12 VAL 25 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1jy6A12 LEU 26 H -0.13 0.77 0.17 -0.55 8.37 8.63 1jy6A12 LEU 26 HA -0.13 0.26 0.80 -0.75 4.35 4.52 1jy6A12 LEU 26 HB3 -0.14 0.01 0.12 -0.04 1.64 1.58 1jy6A12 LEU 26 HG -0.88 0.10 -0.53 -0.04 1.64 0.28 1jy6A12 LEU 26 HD13 -0.87 0.02 -0.13 -0.04 0.93 -0.10 1jy6A12 LEU 26 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1jy6A12 LEU 26 HB2 -0.17 -0.02 0.13 -0.04 1.64 1.54 1jy6A12 GLY 28 H 0.05 0.05 0.13 -0.55 8.43 8.11 1jy6A12 GLY 28 HA2 -0.03 -0.05 0.24 -0.51 4.01 3.66 1jy6A12 GLY 28 HA3 -0.04 -0.02 0.27 -0.51 4.01 3.71 1jy6A12 TYR 29 H 0.15 0.35 -1.17 -0.55 8.29 7.07 1jy6A12 TYR 29 HA -0.07 0.10 0.49 -0.75 4.56 4.33 1jy6A12 TYR 29 HB3 -0.12 -0.00 0.06 -0.04 2.98 2.88 1jy6A12 TYR 29 HD2 -0.04 0.01 0.02 -0.04 7.15 7.10 1jy6A12 TYR 29 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 1jy6A12 TYR 29 HB2 -0.10 0.16 0.18 -0.04 3.06 3.26 1jy6A12 LYS 30 H -0.09 0.31 0.20 -0.55 8.42 8.29 1jy6A12 LYS 30 HA -0.11 0.13 0.96 -0.75 4.32 4.54 1jy6A12 LYS 30 HB3 -0.09 0.05 0.13 -0.04 1.79 1.83 1jy6A12 LYS 30 HG3 -0.13 -0.02 -0.10 -0.04 1.46 1.17 1jy6A12 LYS 30 HD3 -0.13 -0.02 -0.07 -0.04 1.68 1.42 1jy6A12 LYS 30 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1jy6A12 LYS 30 HB2 -0.06 -0.00 -0.14 -0.04 1.87 1.63 1jy6A12 LYS 30 HG2 -0.23 -0.02 -0.30 -0.04 1.46 0.86 1jy6A12 LYS 30 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.55 1jy6A12 LYS 30 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1jy6A12 CYS 31 H -0.21 0.43 0.05 -0.55 8.50 8.22 1jy6A12 CYS 31 HA -0.17 0.19 0.96 -0.75 4.58 4.81 1jy6A12 CYS 31 HB3 -0.21 0.01 0.17 -0.04 2.97 2.89 1jy6A12 CYS 31 HB2 -0.03 -0.03 -0.10 -0.04 2.97 2.77 1jy6A12 GLU 32 H -0.28 0.24 0.04 -0.55 8.60 8.05 1jy6A12 GLU 32 HA -0.65 0.28 1.13 -0.75 4.29 4.30 1jy6A12 GLU 32 HB3 -0.70 -0.04 -0.06 -0.04 1.99 1.15 1jy6A12 GLU 32 HG3 -0.21 0.02 0.17 -0.04 2.34 2.28 1jy6A12 GLU 32 HB2 -0.32 0.01 -0.06 -0.04 2.09 1.68 1jy6A12 GLU 32 HG2 -0.28 -0.00 -0.04 -0.04 2.34 1.98 1jy6A12 ILE 33 H -0.62 0.41 0.22 -0.55 8.25 7.72 1jy6A12 ILE 33 HA -0.07 0.17 0.96 -0.75 4.18 4.49 1jy6A12 ILE 33 HB 0.24 -0.02 0.09 -0.04 1.89 2.17 1jy6A12 ILE 33 HG13 -0.08 0.18 -0.50 -0.04 1.21 0.76 1jy6A12 ILE 33 HG23 0.17 0.02 -0.12 -0.04 0.93 0.96 1jy6A12 ILE 33 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.66 1jy6A12 ILE 33 HG12 0.08 0.02 -0.07 -0.04 1.49 1.48 1jy6A12 LEU 34 H 0.00 0.25 0.15 -0.55 8.37 8.23 1jy6A12 LEU 34 HA 0.07 0.11 1.02 -0.75 4.35 4.80 1jy6A12 LEU 34 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.48 1jy6A12 LEU 34 HG 0.01 0.02 0.06 -0.04 1.64 1.69 1jy6A12 LEU 34 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 1jy6A12 LEU 34 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1jy6A12 LEU 34 HB2 0.03 -0.01 0.01 -0.04 1.64 1.63 1jy6A12 ALA 35 H 0.08 0.20 0.07 -0.55 8.40 8.21 1jy6A12 ALA 35 HA 0.04 0.25 0.75 -0.75 4.34 4.63 1jy6A12 ALA 35 HB3 0.07 0.03 -0.00 -0.04 1.41 1.47