============================================================================= 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 14.426 4.022 -16.911 -99.200 -91.000 TRP6 10 1.020 16.214 3.422 -15.512 -99.200 -91.000 HIS 11 0.900 12.284 -4.552 -22.202 -99.200 -91.000 PHE 12 1.000 12.389 -5.215 -12.564 -99.200 -91.000 TYR 16 0.840 3.478 -8.477 -12.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A9 THR 12 H 0.06 0.13 0.13 -0.55 8.28 8.05 1jy6A9 THR 12 HA 0.06 0.00 0.25 -0.75 4.39 3.95 1jy6A9 THR 12 HB 0.01 -0.03 -0.00 -0.04 4.32 4.26 1jy6A9 THR 12 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1jy6A9 ALA 13 H 0.12 0.23 0.09 -0.55 8.40 8.29 1jy6A9 ALA 13 HA 0.07 0.18 0.63 -0.75 4.34 4.46 1jy6A9 ALA 13 HB3 0.35 -0.01 0.04 -0.04 1.41 1.75 1jy6A9 LEU 14 H -0.12 0.52 0.03 -0.55 8.37 8.26 1jy6A9 LEU 14 HA -0.06 0.19 0.89 -0.75 4.35 4.62 1jy6A9 LEU 14 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.45 1jy6A9 LEU 14 HG -0.00 -0.00 -0.06 -0.04 1.64 1.53 1jy6A9 LEU 14 HD13 -0.00 0.00 0.08 -0.04 0.93 0.97 1jy6A9 LEU 14 HD23 0.04 -0.03 -0.24 -0.04 0.89 0.61 1jy6A9 LEU 14 HB2 -0.03 -0.05 -0.17 -0.04 1.64 1.35 1jy6A9 ASN 15 H -0.09 0.18 0.10 -0.55 8.53 8.18 1jy6A9 ASN 15 HA -0.25 0.14 0.96 -0.75 4.76 4.85 1jy6A9 ASN 15 HB3 -0.05 -0.01 0.20 -0.04 2.79 2.89 1jy6A9 ASN 15 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 1jy6A9 ASN 15 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1jy6A9 ASN 15 HB2 -0.10 0.01 0.03 -0.04 2.88 2.78 1jy6A9 THR 16 H -0.14 0.33 0.09 -0.55 8.28 8.01 1jy6A9 THR 16 HA -0.05 0.21 0.64 -0.75 4.39 4.44 1jy6A9 THR 16 HB -0.07 -0.02 -0.11 -0.04 4.32 4.08 1jy6A9 THR 16 HG23 -0.04 0.00 0.03 -0.04 1.22 1.18 1jy6A9 ALA 18 H -0.02 0.05 0.09 -0.55 8.40 7.98 1jy6A9 ALA 18 HA -0.02 -0.05 0.23 -0.75 4.34 3.74 1jy6A9 ALA 18 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1jy6A9 VAL 19 H -0.03 0.04 0.31 -0.55 8.24 8.00 1jy6A9 VAL 19 HA -0.03 0.07 0.63 -0.75 4.13 4.04 1jy6A9 VAL 19 HB -0.04 -0.00 0.12 -0.04 2.12 2.16 1jy6A9 VAL 19 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.94 1jy6A9 VAL 19 HG23 -0.04 0.01 0.07 -0.04 0.95 0.95 1jy6A9 GLN 20 H -0.10 0.05 0.23 -0.55 8.47 8.11 1jy6A9 GLN 20 HA -0.24 0.25 1.07 -0.75 4.36 4.70 1jy6A9 GLN 20 HB3 -0.61 0.08 0.12 -0.04 2.02 1.58 1jy6A9 GLN 20 HG3 -0.12 0.07 -0.58 -0.04 2.39 1.72 1jy6A9 GLN 20 HE21 0.09 0.01 -0.05 -0.04 6.97 6.97 1jy6A9 GLN 20 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.81 1jy6A9 GLN 20 HB2 -0.44 -0.05 -0.01 -0.04 2.15 1.61 1jy6A9 GLN 20 HG2 -0.15 -0.03 -0.09 -0.04 2.40 2.09 1jy6A9 LYS 21 H -0.47 0.46 0.34 -0.55 8.42 8.19 1jy6A9 LYS 21 HA -0.21 0.12 1.05 -0.75 4.32 4.52 1jy6A9 LYS 21 HB3 -0.07 -0.01 0.03 -0.04 1.79 1.70 1jy6A9 LYS 21 HG3 -0.11 0.06 -0.10 -0.04 1.46 1.28 1jy6A9 LYS 21 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.54 1jy6A9 LYS 21 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1jy6A9 LYS 21 HB2 -0.15 0.07 0.20 -0.04 1.87 1.95 1jy6A9 LYS 21 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.31 1jy6A9 LYS 21 HD2 -0.08 0.02 -0.14 -0.04 1.69 1.45 1jy6A9 LYS 21 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1jy6A9 TRP 22 H 0.07 0.29 0.07 -0.55 7.97 7.86 1jy6A9 TRP 22 HA 0.07 0.18 0.92 -0.75 4.62 5.03 1jy6A9 TRP 22 HB3 0.04 -0.04 0.11 -0.04 3.23 3.31 1jy6A9 TRP 22 HD1 0.01 0.04 -0.09 -0.04 7.22 7.13 1jy6A9 TRP 22 HE1 0.00 -0.02 -0.10 -0.04 10.20 10.04 1jy6A9 TRP 22 HE3 0.03 -0.04 0.02 -0.04 7.59 7.56 1jy6A9 TRP 22 HZ2 -0.00 -0.01 -0.08 -0.04 7.44 7.31 1jy6A9 TRP 22 HZ3 0.00 0.04 -0.07 -0.04 7.13 7.06 1jy6A9 TRP 22 HH2 -0.00 -0.01 -0.08 -0.04 7.19 7.06 1jy6A9 TRP 22 HB2 0.03 0.18 0.29 -0.04 3.23 3.69 1jy6A9 HIS 23 H 0.26 0.24 -0.37 -0.55 8.41 8.00 1jy6A9 HIS 23 HA 0.16 0.27 0.93 -0.75 4.63 5.24 1jy6A9 HIS 23 HB3 0.07 -0.05 0.04 -0.04 3.20 3.22 1jy6A9 HIS 23 HD2 0.09 0.31 0.08 -0.04 6.97 7.40 1jy6A9 HIS 23 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.68 1jy6A9 HIS 23 HB2 0.06 -0.02 -0.10 -0.04 3.26 3.16 1jy6A9 PHE 24 H 0.38 0.38 0.06 -0.55 8.34 8.61 1jy6A9 PHE 24 HA 0.06 0.16 0.97 -0.75 4.62 5.04 1jy6A9 PHE 24 HB3 0.10 -0.00 0.12 -0.04 3.06 3.24 1jy6A9 PHE 24 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1jy6A9 PHE 24 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.29 1jy6A9 PHE 24 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 1jy6A9 PHE 24 HB2 0.13 0.00 -0.13 -0.04 3.15 3.12 1jy6A9 VAL 25 H -0.30 0.24 0.04 -0.55 8.24 7.68 1jy6A9 VAL 25 HA -0.13 0.19 0.96 -0.75 4.13 4.39 1jy6A9 VAL 25 HB -0.11 0.08 0.05 -0.04 2.12 2.09 1jy6A9 VAL 25 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.72 1jy6A9 VAL 25 HG23 -0.22 -0.01 0.07 -0.04 0.95 0.75 1jy6A9 LEU 26 H -0.26 0.24 0.01 -0.55 8.37 7.81 1jy6A9 LEU 26 HA -0.23 0.29 0.82 -0.75 4.35 4.48 1jy6A9 LEU 26 HB3 -0.81 -0.00 -0.17 -0.04 1.64 0.62 1jy6A9 LEU 26 HG 0.04 0.04 -0.01 -0.04 1.64 1.67 1jy6A9 LEU 26 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 1jy6A9 LEU 26 HD23 -0.13 0.00 0.04 -0.04 0.89 0.76 1jy6A9 LEU 26 HB2 -0.21 0.06 0.07 -0.04 1.64 1.52 1jy6A9 GLY 28 H 0.24 0.05 0.09 -0.55 8.43 8.26 1jy6A9 GLY 28 HA2 0.05 -0.04 0.13 -0.51 4.01 3.63 1jy6A9 GLY 28 HA3 0.08 -0.05 0.29 -0.51 4.01 3.82 1jy6A9 TYR 29 H 0.25 0.32 -0.80 -0.55 8.29 7.50 1jy6A9 TYR 29 HA 0.01 0.19 0.85 -0.75 4.56 4.86 1jy6A9 TYR 29 HB3 0.04 -0.01 0.01 -0.04 2.98 2.98 1jy6A9 TYR 29 HD2 0.02 -0.13 -0.02 -0.04 7.15 6.98 1jy6A9 TYR 29 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1jy6A9 TYR 29 HB2 -0.00 0.10 0.21 -0.04 3.06 3.32 1jy6A9 LYS 30 H 0.07 0.21 0.07 -0.55 8.42 8.21 1jy6A9 LYS 30 HA 0.09 0.15 0.85 -0.75 4.32 4.66 1jy6A9 LYS 30 HB3 0.07 -0.00 0.02 -0.04 1.79 1.84 1jy6A9 LYS 30 HG3 0.03 -0.01 -0.12 -0.04 1.46 1.32 1jy6A9 LYS 30 HD3 0.09 -0.00 -0.05 -0.04 1.68 1.67 1jy6A9 LYS 30 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.94 1jy6A9 LYS 30 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 1jy6A9 LYS 30 HG2 0.04 0.15 -0.10 -0.04 1.46 1.50 1jy6A9 LYS 30 HD2 0.17 0.00 -0.12 -0.04 1.69 1.70 1jy6A9 LYS 30 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 1jy6A9 CYS 31 H 0.17 0.35 0.11 -0.55 8.50 8.59 1jy6A9 CYS 31 HA 0.13 0.17 0.98 -0.75 4.58 5.11 1jy6A9 CYS 31 HB3 0.23 -0.02 0.06 -0.04 2.97 3.20 1jy6A9 CYS 31 HB2 0.23 0.03 0.10 -0.04 2.97 3.29 1jy6A9 GLU 32 H 0.10 0.24 0.11 -0.55 8.60 8.50 1jy6A9 GLU 32 HA 0.10 0.20 0.96 -0.75 4.29 4.79 1jy6A9 GLU 32 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1jy6A9 GLU 32 HG3 -0.07 -0.04 -0.15 -0.04 2.34 2.05 1jy6A9 GLU 32 HB2 0.04 0.01 -0.18 -0.04 2.09 1.92 1jy6A9 ILE 33 H 0.17 0.44 0.07 -0.55 8.25 8.37 1jy6A9 ILE 33 HA 0.10 0.20 0.98 -0.75 4.18 4.71 1jy6A9 ILE 33 HB 0.25 0.02 0.18 -0.04 1.89 2.29 1jy6A9 ILE 33 HG13 0.10 -0.15 -0.51 -0.04 1.21 0.62 1jy6A9 ILE 33 HG23 0.14 0.00 -0.09 -0.04 0.93 0.94 1jy6A9 ILE 33 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1jy6A9 ILE 33 HG12 0.06 0.07 -0.07 -0.04 1.49 1.50 1jy6A9 LEU 34 H 0.06 0.27 0.04 -0.55 8.37 8.19 1jy6A9 LEU 34 HA 0.05 0.13 0.99 -0.75 4.35 4.76 1jy6A9 LEU 34 HB3 0.01 0.04 0.11 -0.04 1.64 1.75 1jy6A9 LEU 34 HG -0.02 0.00 -0.02 -0.04 1.64 1.56 1jy6A9 LEU 34 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1jy6A9 LEU 34 HD23 -0.04 0.01 0.06 -0.04 0.89 0.88 1jy6A9 LEU 34 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1jy6A9 ALA 35 H 0.06 0.25 0.11 -0.55 8.40 8.27 1jy6A9 ALA 35 HA 0.06 0.26 0.77 -0.75 4.34 4.67 1jy6A9 ALA 35 HB3 0.13 0.03 -0.00 -0.04 1.41 1.53