============================================================================= 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 13.090 1.191 -15.732 -99.200 -91.000 TRP6 10 1.020 14.410 0.392 -13.963 -99.200 -91.000 HIS 11 0.900 13.019 -4.747 -20.894 -99.200 -91.000 PHE 12 1.000 9.599 -3.206 -12.475 -99.200 -91.000 TYR 16 0.840 2.206 -8.112 -13.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A15 THR 12 H 0.03 0.14 -0.05 -0.55 8.28 7.86 1jy6A15 THR 12 HA -0.02 -0.10 0.20 -0.75 4.39 3.71 1jy6A15 THR 12 HB -0.11 -0.04 0.04 -0.04 4.32 4.17 1jy6A15 THR 12 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 1jy6A15 ALA 13 H 0.01 0.20 0.03 -0.55 8.40 8.09 1jy6A15 ALA 13 HA 0.09 0.06 0.52 -0.75 4.34 4.26 1jy6A15 ALA 13 HB3 0.13 0.02 0.00 -0.04 1.41 1.52 1jy6A15 LEU 14 H 0.06 0.41 0.21 -0.55 8.37 8.50 1jy6A15 LEU 14 HA 0.02 0.19 1.01 -0.75 4.35 4.81 1jy6A15 LEU 14 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1jy6A15 LEU 14 HG 0.02 -0.03 0.25 -0.04 1.64 1.84 1jy6A15 LEU 14 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 1jy6A15 LEU 14 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 1jy6A15 LEU 14 HB2 0.00 0.03 0.01 -0.04 1.64 1.64 1jy6A15 ASN 15 H 0.03 0.23 0.04 -0.55 8.53 8.28 1jy6A15 ASN 15 HA 0.04 0.15 0.88 -0.75 4.76 5.07 1jy6A15 ASN 15 HB3 0.03 0.07 0.07 -0.04 2.79 2.92 1jy6A15 ASN 15 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1jy6A15 ASN 15 HD22 0.04 0.00 -0.04 -0.04 7.74 7.69 1jy6A15 ASN 15 HB2 0.02 -0.00 0.21 -0.04 2.88 3.07 1jy6A15 THR 16 H 0.02 0.28 -0.06 -0.55 8.28 7.97 1jy6A15 THR 16 HA 0.01 0.24 0.76 -0.75 4.39 4.65 1jy6A15 THR 16 HB 0.01 -0.07 -0.13 -0.04 4.32 4.09 1jy6A15 THR 16 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1jy6A15 ALA 18 H 0.01 0.03 0.07 -0.55 8.40 7.96 1jy6A15 ALA 18 HA 0.01 -0.07 0.23 -0.75 4.34 3.76 1jy6A15 ALA 18 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1jy6A15 VAL 19 H 0.02 0.00 0.21 -0.55 8.24 7.91 1jy6A15 VAL 19 HA 0.02 0.10 0.41 -0.75 4.13 3.91 1jy6A15 VAL 19 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1jy6A15 VAL 19 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 1jy6A15 VAL 19 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 1jy6A15 GLN 20 H 0.04 0.06 0.19 -0.55 8.47 8.21 1jy6A15 GLN 20 HA 0.05 0.25 0.97 -0.75 4.36 4.86 1jy6A15 GLN 20 HB3 0.04 0.09 -0.09 -0.04 2.02 2.02 1jy6A15 GLN 20 HG3 0.05 -0.17 0.06 -0.04 2.39 2.29 1jy6A15 GLN 20 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 1jy6A15 GLN 20 HE22 0.04 0.01 -0.12 -0.04 7.69 7.58 1jy6A15 GLN 20 HB2 0.07 0.05 0.09 -0.04 2.15 2.32 1jy6A15 GLN 20 HG2 0.04 0.06 -0.05 -0.04 2.40 2.40 1jy6A15 LYS 21 H 0.08 0.52 0.34 -0.55 8.42 8.81 1jy6A15 LYS 21 HA 0.14 0.21 1.08 -0.75 4.32 5.00 1jy6A15 LYS 21 HB3 0.05 -0.05 0.12 -0.04 1.79 1.88 1jy6A15 LYS 21 HG3 0.12 0.23 0.14 -0.04 1.46 1.92 1jy6A15 LYS 21 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1jy6A15 LYS 21 HE3 0.11 -0.02 -0.09 -0.04 2.99 2.95 1jy6A15 LYS 21 HB2 0.06 0.02 -0.01 -0.04 1.87 1.91 1jy6A15 LYS 21 HG2 0.12 -0.07 -0.15 -0.04 1.46 1.33 1jy6A15 LYS 21 HD2 0.07 0.03 -0.06 -0.04 1.69 1.68 1jy6A15 LYS 21 HE2 -0.07 -0.04 -0.06 -0.04 2.99 2.78 1jy6A15 TRP 22 H 0.29 0.35 0.20 -0.55 7.97 8.26 1jy6A15 TRP 22 HA 0.08 0.16 1.00 -0.75 4.62 5.10 1jy6A15 TRP 22 HB3 0.03 -0.08 0.05 -0.04 3.23 3.19 1jy6A15 TRP 22 HD1 0.03 -0.13 -0.01 -0.04 7.22 7.07 1jy6A15 TRP 22 HE1 -0.12 -0.03 -0.12 -0.04 10.20 9.89 1jy6A15 TRP 22 HE3 0.04 -0.02 0.08 -0.04 7.59 7.65 1jy6A15 TRP 22 HZ2 -0.32 -0.05 -0.03 -0.04 7.44 7.00 1jy6A15 TRP 22 HZ3 0.03 -0.01 0.05 -0.04 7.13 7.15 1jy6A15 TRP 22 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 1jy6A15 TRP 22 HB2 0.03 0.06 0.00 -0.04 3.23 3.28 1jy6A15 HIS 23 H -0.16 0.17 0.05 -0.55 8.41 7.93 1jy6A15 HIS 23 HA -0.27 0.20 0.83 -0.75 4.63 4.64 1jy6A15 HIS 23 HB3 -0.24 0.02 -0.03 -0.04 3.20 2.91 1jy6A15 HIS 23 HD2 -0.10 0.01 0.01 -0.04 6.97 6.83 1jy6A15 HIS 23 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 1jy6A15 HIS 23 HB2 -0.15 -0.05 0.01 -0.04 3.26 3.03 1jy6A15 PHE 24 H -0.52 0.25 0.10 -0.55 8.34 7.62 1jy6A15 PHE 24 HA -0.44 0.09 0.48 -0.75 4.62 3.99 1jy6A15 PHE 24 HB3 -0.27 0.01 -0.04 -0.04 3.06 2.72 1jy6A15 PHE 24 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1jy6A15 PHE 24 HE2 0.04 0.00 -0.02 -0.04 7.38 7.37 1jy6A15 PHE 24 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1jy6A15 PHE 24 HB2 -0.81 0.15 -0.12 -0.04 3.15 2.33 1jy6A15 VAL 25 H -0.32 0.20 0.05 -0.55 8.24 7.62 1jy6A15 VAL 25 HA -0.37 0.17 0.96 -0.75 4.13 4.14 1jy6A15 VAL 25 HB -0.15 0.27 0.15 -0.04 2.12 2.35 1jy6A15 VAL 25 HG13 -0.39 -0.05 -0.01 -0.04 0.97 0.48 1jy6A15 VAL 25 HG23 -0.09 -0.01 0.14 -0.04 0.95 0.95 1jy6A15 LEU 26 H -0.49 0.25 0.02 -0.55 8.37 7.60 1jy6A15 LEU 26 HA -0.17 0.29 0.83 -0.75 4.35 4.55 1jy6A15 LEU 26 HB3 -0.27 0.04 -0.13 -0.04 1.64 1.25 1jy6A15 LEU 26 HG -0.89 -0.00 -0.01 -0.04 1.64 0.70 1jy6A15 LEU 26 HD13 -0.23 0.00 0.05 -0.04 0.93 0.71 1jy6A15 LEU 26 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1jy6A15 LEU 26 HB2 -0.15 0.04 0.07 -0.04 1.64 1.56 1jy6A15 GLY 28 H 0.20 0.02 0.08 -0.55 8.43 8.19 1jy6A15 GLY 28 HA2 0.02 -0.05 0.12 -0.51 4.01 3.60 1jy6A15 GLY 28 HA3 0.06 -0.06 0.31 -0.51 4.01 3.81 1jy6A15 TYR 29 H 0.15 0.30 -0.69 -0.55 8.29 7.51 1jy6A15 TYR 29 HA -0.05 0.22 0.92 -0.75 4.56 4.89 1jy6A15 TYR 29 HB3 -0.07 0.00 0.03 -0.04 2.98 2.90 1jy6A15 TYR 29 HD2 -0.02 -0.15 -0.08 -0.04 7.15 6.86 1jy6A15 TYR 29 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 1jy6A15 TYR 29 HB2 -0.14 0.07 0.18 -0.04 3.06 3.14 1jy6A15 LYS 30 H 0.01 0.24 0.11 -0.55 8.42 8.22 1jy6A15 LYS 30 HA -0.10 0.12 0.88 -0.75 4.32 4.46 1jy6A15 LYS 30 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.70 1jy6A15 LYS 30 HG3 -0.05 0.12 -0.19 -0.04 1.46 1.29 1jy6A15 LYS 30 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1jy6A15 LYS 30 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 1jy6A15 LYS 30 HB2 -0.04 0.00 -0.00 -0.04 1.87 1.79 1jy6A15 LYS 30 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.32 1jy6A15 LYS 30 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1jy6A15 LYS 30 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1jy6A15 CYS 31 H -0.14 0.24 0.02 -0.55 8.50 8.07 1jy6A15 CYS 31 HA 0.05 0.19 0.97 -0.75 4.58 5.03 1jy6A15 CYS 31 HB3 0.20 -0.00 0.01 -0.04 2.97 3.14 1jy6A15 CYS 31 HB2 0.28 0.10 0.10 -0.04 2.97 3.42 1jy6A15 GLU 32 H 0.05 0.26 0.08 -0.55 8.60 8.45 1jy6A15 GLU 32 HA 0.05 0.22 0.96 -0.75 4.29 4.76 1jy6A15 GLU 32 HB3 0.06 0.00 0.05 -0.04 1.99 2.06 1jy6A15 GLU 32 HG3 0.19 -0.04 -0.05 -0.04 2.34 2.40 1jy6A15 GLU 32 HB2 0.05 -0.01 -0.16 -0.04 2.09 1.93 1jy6A15 GLU 32 HG2 0.13 0.13 -0.19 -0.04 2.34 2.37 1jy6A15 ILE 33 H 0.20 0.33 0.22 -0.55 8.25 8.45 1jy6A15 ILE 33 HA 0.11 0.22 0.95 -0.75 4.18 4.70 1jy6A15 ILE 33 HB 0.19 0.02 -0.03 -0.04 1.89 2.03 1jy6A15 ILE 33 HG13 0.07 0.05 0.05 -0.04 1.21 1.34 1jy6A15 ILE 33 HG23 0.34 0.02 0.03 -0.04 0.93 1.27 1jy6A15 ILE 33 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1jy6A15 ILE 33 HG12 0.08 -0.06 -0.09 -0.04 1.49 1.37 1jy6A15 LEU 34 H 0.07 0.21 0.06 -0.55 8.37 8.17 1jy6A15 LEU 34 HA 0.08 0.22 1.01 -0.75 4.35 4.90 1jy6A15 LEU 34 HB3 0.04 0.03 0.17 -0.04 1.64 1.84 1jy6A15 LEU 34 HG 0.04 0.00 -0.03 -0.04 1.64 1.61 1jy6A15 LEU 34 HD13 0.05 0.01 -0.04 -0.04 0.93 0.92 1jy6A15 LEU 34 HD23 0.07 0.04 -0.27 -0.04 0.89 0.69 1jy6A15 LEU 34 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1jy6A15 ALA 35 H 0.08 0.23 -0.05 -0.55 8.40 8.11 1jy6A15 ALA 35 HA 0.02 0.25 0.78 -0.75 4.34 4.64 1jy6A15 ALA 35 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40