============================================================================= 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 14.647 2.862 -16.369 -99.200 -91.000 TRP6 10 1.020 15.126 2.437 -14.111 -99.200 -91.000 HIS 11 0.900 13.223 -4.451 -20.758 -99.200 -91.000 PHE 12 1.000 11.096 -5.498 -12.611 -99.200 -91.000 TYR 16 0.840 2.587 -9.273 -12.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A17 THR 12 H -0.05 0.13 -0.03 -0.55 8.28 7.78 1jy6A17 THR 12 HA -0.01 -0.07 0.19 -0.75 4.39 3.75 1jy6A17 THR 12 HB -0.46 -0.02 0.14 -0.04 4.32 3.93 1jy6A17 THR 12 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 1jy6A17 ALA 13 H 0.02 0.18 0.03 -0.55 8.40 8.08 1jy6A17 ALA 13 HA 0.10 0.27 0.96 -0.75 4.34 4.92 1jy6A17 ALA 13 HB3 0.06 0.01 0.15 -0.04 1.41 1.58 1jy6A17 LEU 14 H 0.05 0.43 -0.21 -0.55 8.37 8.10 1jy6A17 LEU 14 HA 0.02 0.21 0.89 -0.75 4.35 4.72 1jy6A17 LEU 14 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1jy6A17 LEU 14 HG 0.05 0.07 0.13 -0.04 1.64 1.85 1jy6A17 LEU 14 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 1jy6A17 LEU 14 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 1jy6A17 LEU 14 HB2 0.02 0.01 0.09 -0.04 1.64 1.73 1jy6A17 ASN 15 H 0.01 0.34 -0.21 -0.55 8.53 8.12 1jy6A17 ASN 15 HA 0.01 0.24 1.05 -0.75 4.76 5.30 1jy6A17 ASN 15 HB3 0.01 -0.25 0.00 -0.04 2.79 2.51 1jy6A17 ASN 15 HD21 -0.17 -0.04 -0.15 -0.04 7.03 6.64 1jy6A17 ASN 15 HD22 -0.16 0.03 -0.07 -0.04 7.74 7.49 1jy6A17 ASN 15 HB2 -0.05 0.07 0.10 -0.04 2.88 2.97 1jy6A17 THR 16 H -0.01 0.22 0.12 -0.55 8.28 8.06 1jy6A17 THR 16 HA -0.03 0.24 0.67 -0.75 4.39 4.52 1jy6A17 THR 16 HB -0.01 0.08 -0.16 -0.04 4.32 4.19 1jy6A17 THR 16 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 1jy6A17 ALA 18 H -0.01 0.07 0.09 -0.55 8.40 8.00 1jy6A17 ALA 18 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1jy6A17 ALA 18 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 1jy6A17 VAL 19 H 0.00 0.07 0.07 -0.55 8.24 7.83 1jy6A17 VAL 19 HA 0.01 0.27 0.99 -0.75 4.13 4.64 1jy6A17 VAL 19 HB 0.02 -0.00 0.10 -0.04 2.12 2.19 1jy6A17 VAL 19 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.89 1jy6A17 VAL 19 HG23 0.01 0.05 -0.12 -0.04 0.95 0.85 1jy6A17 GLN 20 H 0.03 0.20 0.07 -0.55 8.47 8.23 1jy6A17 GLN 20 HA -0.01 0.15 0.97 -0.75 4.36 4.72 1jy6A17 GLN 20 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1jy6A17 GLN 20 HG3 -0.17 0.01 -0.07 -0.04 2.39 2.12 1jy6A17 GLN 20 HE21 -0.27 -0.00 -0.07 -0.04 6.97 6.59 1jy6A17 GLN 20 HE22 -0.26 0.01 -0.05 -0.04 7.69 7.34 1jy6A17 GLN 20 HB2 -0.04 0.02 -0.10 -0.04 2.15 2.00 1jy6A17 GLN 20 HG2 -0.20 0.01 -0.17 -0.04 2.40 2.00 1jy6A17 LYS 21 H 0.08 0.26 -0.15 -0.55 8.42 8.05 1jy6A17 LYS 21 HA 0.19 0.27 0.98 -0.75 4.32 5.00 1jy6A17 LYS 21 HB3 0.12 0.01 0.04 -0.04 1.79 1.92 1jy6A17 LYS 21 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.37 1jy6A17 LYS 21 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1jy6A17 LYS 21 HE3 0.07 0.02 0.00 -0.04 2.99 3.04 1jy6A17 LYS 21 HB2 0.08 0.07 0.10 -0.04 1.87 2.08 1jy6A17 LYS 21 HG2 0.09 0.02 -0.15 -0.04 1.46 1.38 1jy6A17 LYS 21 HD2 0.09 0.03 -0.01 -0.04 1.69 1.76 1jy6A17 LYS 21 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 1jy6A17 TRP 22 H 0.49 0.35 -0.02 -0.55 7.97 8.24 1jy6A17 TRP 22 HA -0.04 0.36 0.95 -0.75 4.62 5.14 1jy6A17 TRP 22 HB3 -0.00 -0.08 -0.23 -0.04 3.23 2.88 1jy6A17 TRP 22 HD1 0.03 0.05 -0.01 -0.04 7.22 7.25 1jy6A17 TRP 22 HE1 0.02 0.00 -0.03 -0.04 10.20 10.15 1jy6A17 TRP 22 HE3 -0.01 0.01 -0.06 -0.04 7.59 7.49 1jy6A17 TRP 22 HZ2 -0.00 -0.00 -0.03 -0.04 7.44 7.36 1jy6A17 TRP 22 HZ3 -0.02 -0.00 -0.04 -0.04 7.13 7.02 1jy6A17 TRP 22 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.08 1jy6A17 TRP 22 HB2 -0.01 0.03 0.04 -0.04 3.23 3.25 1jy6A17 HIS 23 H -0.16 0.20 0.14 -0.55 8.41 8.05 1jy6A17 HIS 23 HA -0.19 0.17 0.95 -0.75 4.63 4.81 1jy6A17 HIS 23 HB3 -0.01 -0.07 0.09 -0.04 3.20 3.17 1jy6A17 HIS 23 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 1jy6A17 HIS 23 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1jy6A17 HIS 23 HB2 -0.05 0.18 0.24 -0.04 3.26 3.60 1jy6A17 PHE 24 H 0.12 0.47 0.24 -0.55 8.34 8.62 1jy6A17 PHE 24 HA -0.06 0.15 0.96 -0.75 4.62 4.92 1jy6A17 PHE 24 HB3 -0.20 -0.01 0.13 -0.04 3.06 2.94 1jy6A17 PHE 24 HD2 -0.07 -0.02 -0.02 -0.04 7.28 7.13 1jy6A17 PHE 24 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.22 1jy6A17 PHE 24 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 1jy6A17 PHE 24 HB2 -0.28 0.04 -0.08 -0.04 3.15 2.79 1jy6A17 VAL 25 H -0.08 0.18 0.13 -0.55 8.24 7.92 1jy6A17 VAL 25 HA -0.31 0.21 0.98 -0.75 4.13 4.25 1jy6A17 VAL 25 HB -0.01 -0.03 -0.01 -0.04 2.12 2.03 1jy6A17 VAL 25 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 1jy6A17 VAL 25 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.76 1jy6A17 LEU 26 H -0.27 0.52 0.15 -0.55 8.37 8.23 1jy6A17 LEU 26 HA -0.19 0.16 0.49 -0.75 4.35 4.05 1jy6A17 LEU 26 HB3 -0.23 -0.01 0.07 -0.04 1.64 1.43 1jy6A17 LEU 26 HG 0.11 -0.01 0.01 -0.04 1.64 1.71 1jy6A17 LEU 26 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.87 1jy6A17 LEU 26 HD23 0.02 0.01 0.08 -0.04 0.89 0.96 1jy6A17 LEU 26 HB2 -0.88 0.06 -0.37 -0.04 1.64 0.40 1jy6A17 GLY 28 H 0.08 0.09 0.12 -0.55 8.43 8.17 1jy6A17 GLY 28 HA2 0.00 -0.05 0.22 -0.51 4.01 3.68 1jy6A17 GLY 28 HA3 0.05 -0.03 0.25 -0.51 4.01 3.77 1jy6A17 TYR 29 H 0.29 0.25 -0.17 -0.55 8.29 8.11 1jy6A17 TYR 29 HA -0.05 0.05 0.49 -0.75 4.56 4.29 1jy6A17 TYR 29 HB3 -0.06 0.00 -0.00 -0.04 2.98 2.88 1jy6A17 TYR 29 HD2 -0.01 -0.05 0.06 -0.04 7.15 7.11 1jy6A17 TYR 29 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 1jy6A17 TYR 29 HB2 -0.08 0.23 0.26 -0.04 3.06 3.43 1jy6A17 LYS 30 H -0.09 0.24 0.23 -0.55 8.42 8.25 1jy6A17 LYS 30 HA -0.11 0.14 0.99 -0.75 4.32 4.59 1jy6A17 LYS 30 HB3 -0.12 -0.02 -0.05 -0.04 1.79 1.55 1jy6A17 LYS 30 HG3 -0.07 0.21 -0.38 -0.04 1.46 1.19 1jy6A17 LYS 30 HD3 -0.09 -0.03 -0.08 -0.04 1.68 1.44 1jy6A17 LYS 30 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1jy6A17 LYS 30 HB2 -0.09 0.01 0.09 -0.04 1.87 1.85 1jy6A17 LYS 30 HG2 -0.10 -0.03 -0.27 -0.04 1.46 1.02 1jy6A17 LYS 30 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 1jy6A17 LYS 30 HE2 -0.06 0.13 -0.03 -0.04 2.99 3.00 1jy6A17 CYS 31 H -0.07 0.39 0.14 -0.55 8.50 8.42 1jy6A17 CYS 31 HA -0.02 0.17 0.97 -0.75 4.58 4.96 1jy6A17 CYS 31 HB3 0.10 0.08 0.11 -0.04 2.97 3.23 1jy6A17 CYS 31 HB2 0.06 0.03 -0.07 -0.04 2.97 2.94 1jy6A17 GLU 32 H -0.02 0.24 0.14 -0.55 8.60 8.41 1jy6A17 GLU 32 HA 0.03 0.14 1.04 -0.75 4.29 4.74 1jy6A17 GLU 32 HB3 0.00 0.03 -0.11 -0.04 1.99 1.87 1jy6A17 GLU 32 HG3 -0.04 0.01 0.01 -0.04 2.34 2.27 1jy6A17 GLU 32 HB2 -0.04 0.00 0.03 -0.04 2.09 2.04 1jy6A17 GLU 32 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 1jy6A17 ILE 33 H 0.06 0.22 0.12 -0.55 8.25 8.10 1jy6A17 ILE 33 HA 0.06 0.15 0.98 -0.75 4.18 4.62 1jy6A17 ILE 33 HB 0.04 0.09 0.09 -0.04 1.89 2.06 1jy6A17 ILE 33 HG13 -0.01 -0.14 -0.61 -0.04 1.21 0.41 1jy6A17 ILE 33 HG23 0.20 -0.00 -0.01 -0.04 0.93 1.08 1jy6A17 ILE 33 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 1jy6A17 ILE 33 HG12 0.04 0.04 -0.06 -0.04 1.49 1.47 1jy6A17 LEU 34 H 0.08 0.16 0.17 -0.55 8.37 8.23 1jy6A17 LEU 34 HA 0.11 0.23 0.95 -0.75 4.35 4.89 1jy6A17 LEU 34 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 1jy6A17 LEU 34 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 1jy6A17 LEU 34 HD13 0.06 0.02 0.01 -0.04 0.93 0.99 1jy6A17 LEU 34 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.56 1jy6A17 LEU 34 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 1jy6A17 ALA 35 H 0.06 0.15 0.08 -0.55 8.40 8.14 1jy6A17 ALA 35 HA 0.06 0.29 0.80 -0.75 4.34 4.73 1jy6A17 ALA 35 HB3 0.04 0.08 0.13 -0.04 1.41 1.61