============================================================================= 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 14.624 -0.271 -16.278 -99.200 -91.000 TRP6 10 1.020 16.491 -1.686 -16.124 -99.200 -91.000 HIS 11 0.900 12.641 -4.889 -22.324 -99.200 -91.000 PHE 12 1.000 12.786 -5.135 -13.115 -99.200 -91.000 TYR 16 0.840 2.783 -7.670 -12.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A1 THR 12 H 0.03 0.12 0.04 -0.55 8.28 7.93 1jy6A1 THR 12 HA 0.04 -0.02 0.22 -0.75 4.39 3.88 1jy6A1 THR 12 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 1jy6A1 THR 12 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.23 1jy6A1 ALA 13 H 0.10 0.25 0.22 -0.55 8.40 8.42 1jy6A1 ALA 13 HA 0.24 0.07 0.46 -0.75 4.34 4.35 1jy6A1 ALA 13 HB3 0.10 0.03 -0.11 -0.04 1.41 1.39 1jy6A1 LEU 14 H 0.20 0.16 0.03 -0.55 8.37 8.22 1jy6A1 LEU 14 HA 0.24 -0.04 0.18 -0.75 4.35 3.97 1jy6A1 LEU 14 HB3 0.12 0.01 0.04 -0.04 1.64 1.77 1jy6A1 LEU 14 HG 0.02 -0.04 -0.31 -0.04 1.64 1.27 1jy6A1 LEU 14 HD13 -0.03 0.03 -0.24 -0.04 0.93 0.65 1jy6A1 LEU 14 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.68 1jy6A1 LEU 14 HB2 0.11 -0.00 0.00 -0.04 1.64 1.71 1jy6A1 ASN 15 H 0.10 0.10 -0.16 -0.55 8.53 8.02 1jy6A1 ASN 15 HA 0.05 -0.14 0.21 -0.75 4.76 4.13 1jy6A1 ASN 15 HB3 0.05 0.17 0.16 -0.04 2.79 3.13 1jy6A1 ASN 15 HD21 0.08 -0.02 -0.01 -0.04 7.03 7.04 1jy6A1 ASN 15 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 1jy6A1 ASN 15 HB2 0.03 0.07 0.08 -0.04 2.88 3.02 1jy6A1 THR 16 H 0.04 0.18 0.05 -0.55 8.28 8.00 1jy6A1 THR 16 HA 0.01 0.24 0.72 -0.75 4.39 4.60 1jy6A1 THR 16 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1jy6A1 THR 16 HG23 0.00 -0.00 0.03 -0.04 1.22 1.20 1jy6A1 ALA 18 H 0.01 0.04 -0.00 -0.55 8.40 7.90 1jy6A1 ALA 18 HA 0.01 -0.04 0.25 -0.75 4.34 3.81 1jy6A1 ALA 18 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1jy6A1 VAL 19 H 0.02 0.21 -0.02 -0.55 8.24 7.90 1jy6A1 VAL 19 HA 0.03 0.12 0.92 -0.75 4.13 4.44 1jy6A1 VAL 19 HB 0.02 0.05 -0.05 -0.04 2.12 2.10 1jy6A1 VAL 19 HG13 0.02 0.00 0.06 -0.04 0.97 1.00 1jy6A1 VAL 19 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1jy6A1 GLN 20 H 0.04 0.14 0.11 -0.55 8.47 8.21 1jy6A1 GLN 20 HA 0.05 0.25 0.77 -0.75 4.36 4.67 1jy6A1 GLN 20 HB3 0.09 0.09 -1.05 -0.04 2.02 1.10 1jy6A1 GLN 20 HG3 0.06 -0.02 -0.22 -0.04 2.39 2.18 1jy6A1 GLN 20 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1jy6A1 GLN 20 HE22 0.04 0.08 0.08 -0.04 7.69 7.84 1jy6A1 GLN 20 HB2 0.05 -0.27 -0.35 -0.04 2.15 1.54 1jy6A1 GLN 20 HG2 0.04 0.04 -0.20 -0.04 2.40 2.24 1jy6A1 LYS 21 H 0.10 0.60 0.27 -0.55 8.42 8.83 1jy6A1 LYS 21 HA 0.12 -0.10 0.72 -0.75 4.32 4.30 1jy6A1 LYS 21 HB3 0.06 0.22 0.06 -0.04 1.79 2.09 1jy6A1 LYS 21 HG3 0.06 -0.04 0.35 -0.04 1.46 1.78 1jy6A1 LYS 21 HD3 0.04 0.03 -0.13 -0.04 1.68 1.57 1jy6A1 LYS 21 HE3 0.03 0.05 -0.04 -0.04 2.99 2.99 1jy6A1 LYS 21 HB2 0.07 -0.06 0.00 -0.04 1.87 1.84 1jy6A1 LYS 21 HG2 0.04 0.05 0.16 -0.04 1.46 1.67 1jy6A1 LYS 21 HD2 0.05 -0.22 -0.67 -0.04 1.69 0.81 1jy6A1 LYS 21 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.83 1jy6A1 TRP 22 H 0.28 0.06 0.11 -0.55 7.97 7.87 1jy6A1 TRP 22 HA 0.06 0.04 0.32 -0.75 4.62 4.29 1jy6A1 TRP 22 HB3 0.02 -0.04 0.13 -0.04 3.23 3.30 1jy6A1 TRP 22 HD1 0.03 -0.04 -0.10 -0.04 7.22 7.07 1jy6A1 TRP 22 HE1 -0.08 0.01 -0.12 -0.04 10.20 9.96 1jy6A1 TRP 22 HE3 0.03 -0.11 0.02 -0.04 7.59 7.50 1jy6A1 TRP 22 HZ2 -0.52 -0.03 -0.05 -0.04 7.44 6.79 1jy6A1 TRP 22 HZ3 0.02 0.01 0.04 -0.04 7.13 7.15 1jy6A1 TRP 22 HH2 -0.03 -0.01 0.02 -0.04 7.19 7.13 1jy6A1 TRP 22 HB2 0.02 -0.06 0.04 -0.04 3.23 3.18 1jy6A1 HIS 23 H -0.47 0.19 0.11 -0.55 8.41 7.69 1jy6A1 HIS 23 HA -0.42 0.19 1.02 -0.75 4.63 4.67 1jy6A1 HIS 23 HB3 -0.30 -0.01 0.08 -0.04 3.20 2.93 1jy6A1 HIS 23 HD2 -0.19 -0.04 -0.29 -0.04 6.97 6.39 1jy6A1 HIS 23 HE1 -0.07 -0.00 -0.07 -0.04 7.75 7.56 1jy6A1 HIS 23 HB2 -0.18 0.05 -0.08 -0.04 3.26 3.01 1jy6A1 PHE 24 H -0.50 0.44 0.20 -0.55 8.34 7.93 1jy6A1 PHE 24 HA -0.40 0.13 0.86 -0.75 4.62 4.44 1jy6A1 PHE 24 HB3 -0.14 0.06 0.09 -0.04 3.06 3.03 1jy6A1 PHE 24 HD2 0.12 0.01 0.00 -0.04 7.28 7.38 1jy6A1 PHE 24 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 1jy6A1 PHE 24 HZ 0.09 -0.00 -0.05 -0.04 7.32 7.32 1jy6A1 PHE 24 HB2 -0.58 -0.03 -0.22 -0.04 3.15 2.28 1jy6A1 VAL 25 H -0.14 0.24 0.08 -0.55 8.24 7.87 1jy6A1 VAL 25 HA -0.32 0.24 0.93 -0.75 4.13 4.22 1jy6A1 VAL 25 HB -0.04 -0.02 0.08 -0.04 2.12 2.09 1jy6A1 VAL 25 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 1jy6A1 VAL 25 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 1jy6A1 LEU 26 H -0.35 0.42 0.15 -0.55 8.37 8.04 1jy6A1 LEU 26 HA -0.11 0.23 0.64 -0.75 4.35 4.36 1jy6A1 LEU 26 HB3 -0.23 0.04 -0.20 -0.04 1.64 1.21 1jy6A1 LEU 26 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1jy6A1 LEU 26 HD13 -0.77 -0.02 -0.00 -0.04 0.93 0.10 1jy6A1 LEU 26 HD23 -0.07 -0.00 0.04 -0.04 0.89 0.82 1jy6A1 LEU 26 HB2 -0.05 0.04 0.10 -0.04 1.64 1.68 1jy6A1 GLY 28 H 0.07 0.08 0.10 -0.55 8.43 8.14 1jy6A1 GLY 28 HA2 0.04 -0.05 0.11 -0.51 4.01 3.60 1jy6A1 GLY 28 HA3 0.10 -0.04 0.28 -0.51 4.01 3.84 1jy6A1 TYR 29 H 0.13 0.41 -0.45 -0.55 8.29 7.82 1jy6A1 TYR 29 HA -0.06 0.18 0.97 -0.75 4.56 4.90 1jy6A1 TYR 29 HB3 -0.08 -0.00 -0.03 -0.04 2.98 2.83 1jy6A1 TYR 29 HD2 -0.03 -0.09 -0.31 -0.04 7.15 6.68 1jy6A1 TYR 29 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1jy6A1 TYR 29 HB2 -0.09 0.08 0.27 -0.04 3.06 3.28 1jy6A1 LYS 30 H -0.10 0.23 0.08 -0.55 8.42 8.07 1jy6A1 LYS 30 HA -0.10 0.20 1.04 -0.75 4.32 4.70 1jy6A1 LYS 30 HB3 -0.06 -0.00 -0.14 -0.04 1.79 1.55 1jy6A1 LYS 30 HG3 -0.08 0.01 0.12 -0.04 1.46 1.47 1jy6A1 LYS 30 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.54 1jy6A1 LYS 30 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.89 1jy6A1 LYS 30 HB2 -0.08 0.03 -0.01 -0.04 1.87 1.77 1jy6A1 LYS 30 HG2 -0.10 -0.03 0.16 -0.04 1.46 1.45 1jy6A1 LYS 30 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1jy6A1 LYS 30 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 1jy6A1 CYS 31 H -0.11 0.46 0.21 -0.55 8.50 8.51 1jy6A1 CYS 31 HA -0.05 0.19 1.01 -0.75 4.58 4.98 1jy6A1 CYS 31 HB3 0.09 -0.00 0.01 -0.04 2.97 3.02 1jy6A1 CYS 31 HB2 0.05 -0.05 -0.09 -0.04 2.97 2.84 1jy6A1 GLU 32 H -0.06 0.27 0.17 -0.55 8.60 8.44 1jy6A1 GLU 32 HA -0.16 0.16 0.94 -0.75 4.29 4.47 1jy6A1 GLU 32 HB3 -0.13 -0.01 -0.01 -0.04 1.99 1.80 1jy6A1 GLU 32 HG3 -0.51 -0.12 0.07 -0.04 2.34 1.73 1jy6A1 GLU 32 HB2 -0.35 -0.04 -0.21 -0.04 2.09 1.45 1jy6A1 GLU 32 HG2 -0.12 0.23 0.13 -0.04 2.34 2.54 1jy6A1 ILE 33 H 0.05 0.33 0.24 -0.55 8.25 8.33 1jy6A1 ILE 33 HA 0.06 0.19 0.86 -0.75 4.18 4.53 1jy6A1 ILE 33 HB 0.21 -0.09 0.14 -0.04 1.89 2.11 1jy6A1 ILE 33 HG13 0.18 -0.04 -0.14 -0.04 1.21 1.17 1jy6A1 ILE 33 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 1jy6A1 ILE 33 HD13 0.16 -0.00 -0.02 -0.04 0.88 0.98 1jy6A1 ILE 33 HG12 0.10 0.07 -0.03 -0.04 1.49 1.58 1jy6A1 LEU 34 H 0.05 0.27 0.21 -0.55 8.37 8.36 1jy6A1 LEU 34 HA 0.05 0.10 0.87 -0.75 4.35 4.61 1jy6A1 LEU 34 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 1jy6A1 LEU 34 HG 0.03 -0.05 0.06 -0.04 1.64 1.63 1jy6A1 LEU 34 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 1jy6A1 LEU 34 HD23 0.02 0.07 -0.10 -0.04 0.89 0.84 1jy6A1 LEU 34 HB2 0.02 0.04 -0.23 -0.04 1.64 1.43 1jy6A1 ALA 35 H 0.04 0.23 0.15 -0.55 8.40 8.28 1jy6A1 ALA 35 HA 0.03 0.26 0.83 -0.75 4.34 4.70 1jy6A1 ALA 35 HB3 0.03 0.00 0.10 -0.04 1.41 1.51