============================================================================= 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 14.046 1.152 -16.177 -99.200 -91.000 TRP6 10 1.020 14.126 -0.510 -14.520 -99.200 -91.000 HIS 11 0.900 15.641 -5.589 -20.300 -99.200 -91.000 PHE 12 1.000 11.692 -4.607 -12.577 -99.200 -91.000 TYR 16 0.840 4.135 -8.104 -12.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A14 THR 12 H 0.05 0.08 0.12 -0.55 8.28 7.98 1jy6A14 THR 12 HA -0.00 -0.09 0.19 -0.75 4.39 3.73 1jy6A14 THR 12 HB 0.01 0.01 0.07 -0.04 4.32 4.37 1jy6A14 THR 12 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20 1jy6A14 ALA 13 H 0.04 0.09 0.10 -0.55 8.40 8.08 1jy6A14 ALA 13 HA 0.16 0.22 0.93 -0.75 4.34 4.89 1jy6A14 ALA 13 HB3 0.17 -0.00 -0.06 -0.04 1.41 1.48 1jy6A14 LEU 14 H 0.12 0.28 0.21 -0.55 8.37 8.43 1jy6A14 LEU 14 HA 0.05 0.16 0.93 -0.75 4.35 4.74 1jy6A14 LEU 14 HB3 0.05 0.03 -0.03 -0.04 1.64 1.64 1jy6A14 LEU 14 HG 0.06 0.04 -0.13 -0.04 1.64 1.56 1jy6A14 LEU 14 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 1jy6A14 LEU 14 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 1jy6A14 LEU 14 HB2 0.08 -0.01 0.17 -0.04 1.64 1.85 1jy6A14 ASN 15 H 0.04 0.20 0.10 -0.55 8.53 8.32 1jy6A14 ASN 15 HA 0.04 0.05 0.58 -0.75 4.76 4.67 1jy6A14 ASN 15 HB3 0.02 0.00 0.12 -0.04 2.79 2.89 1jy6A14 ASN 15 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1jy6A14 ASN 15 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 1jy6A14 ASN 15 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1jy6A14 THR 16 H 0.03 0.31 0.07 -0.55 8.28 8.15 1jy6A14 THR 16 HA 0.02 0.22 0.67 -0.75 4.39 4.55 1jy6A14 THR 16 HB 0.03 0.04 0.03 -0.04 4.32 4.38 1jy6A14 THR 16 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 1jy6A14 ALA 18 H 0.02 0.07 0.03 -0.55 8.40 7.97 1jy6A14 ALA 18 HA 0.01 -0.07 0.21 -0.75 4.34 3.74 1jy6A14 ALA 18 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1jy6A14 VAL 19 H 0.02 0.08 0.22 -0.55 8.24 8.01 1jy6A14 VAL 19 HA 0.03 0.04 0.51 -0.75 4.13 3.94 1jy6A14 VAL 19 HB 0.02 0.01 0.14 -0.04 2.12 2.26 1jy6A14 VAL 19 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 1jy6A14 VAL 19 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 1jy6A14 GLN 20 H 0.04 0.07 0.23 -0.55 8.47 8.26 1jy6A14 GLN 20 HA 0.05 0.22 0.90 -0.75 4.36 4.78 1jy6A14 GLN 20 HB3 0.04 0.07 0.01 -0.04 2.02 2.09 1jy6A14 GLN 20 HG3 0.07 -0.04 -0.24 -0.04 2.39 2.14 1jy6A14 GLN 20 HE21 0.01 -0.04 -0.10 -0.04 6.97 6.80 1jy6A14 GLN 20 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 1jy6A14 GLN 20 HB2 0.06 0.02 -0.07 -0.04 2.15 2.12 1jy6A14 GLN 20 HG2 0.03 -0.03 0.09 -0.04 2.40 2.45 1jy6A14 LYS 21 H 0.10 0.36 0.22 -0.55 8.42 8.55 1jy6A14 LYS 21 HA 0.16 0.17 0.97 -0.75 4.32 4.87 1jy6A14 LYS 21 HB3 0.07 0.02 -0.02 -0.04 1.79 1.82 1jy6A14 LYS 21 HG3 0.07 0.10 -0.60 -0.04 1.46 0.99 1jy6A14 LYS 21 HD3 0.04 0.00 -0.07 -0.04 1.68 1.62 1jy6A14 LYS 21 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1jy6A14 LYS 21 HB2 0.07 0.02 0.06 -0.04 1.87 1.98 1jy6A14 LYS 21 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 1jy6A14 LYS 21 HD2 0.04 0.10 -0.20 -0.04 1.69 1.60 1jy6A14 LYS 21 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1jy6A14 TRP 22 H 0.33 0.35 0.21 -0.55 7.97 8.31 1jy6A14 TRP 22 HA 0.05 0.14 1.04 -0.75 4.62 5.09 1jy6A14 TRP 22 HB3 0.01 -0.06 -0.09 -0.04 3.23 3.05 1jy6A14 TRP 22 HD1 0.01 0.02 0.09 -0.04 7.22 7.29 1jy6A14 TRP 22 HE1 -0.03 -0.01 -0.03 -0.04 10.20 10.10 1jy6A14 TRP 22 HE3 -0.04 0.07 -0.17 -0.04 7.59 7.41 1jy6A14 TRP 22 HZ2 -0.25 -0.00 -0.06 -0.04 7.44 7.08 1jy6A14 TRP 22 HZ3 -0.04 0.03 -0.08 -0.04 7.13 7.00 1jy6A14 TRP 22 HH2 -1.00 0.00 -0.06 -0.04 7.19 6.09 1jy6A14 TRP 22 HB2 -0.01 0.08 -0.02 -0.04 3.23 3.24 1jy6A14 HIS 23 H 0.06 0.19 0.17 -0.55 8.41 8.29 1jy6A14 HIS 23 HA -0.36 0.13 0.88 -0.75 4.63 4.52 1jy6A14 HIS 23 HB3 -0.07 -0.01 0.04 -0.04 3.20 3.12 1jy6A14 HIS 23 HD2 -0.10 -0.04 -0.18 -0.04 6.97 6.61 1jy6A14 HIS 23 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 1jy6A14 HIS 23 HB2 -0.12 0.03 0.03 -0.04 3.26 3.16 1jy6A14 PHE 24 H -0.34 0.36 0.18 -0.55 8.34 7.99 1jy6A14 PHE 24 HA -0.42 0.17 0.90 -0.75 4.62 4.51 1jy6A14 PHE 24 HB3 -0.81 0.01 0.14 -0.04 3.06 2.35 1jy6A14 PHE 24 HD2 -0.04 0.01 -0.01 -0.04 7.28 7.20 1jy6A14 PHE 24 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1jy6A14 PHE 24 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.20 1jy6A14 PHE 24 HB2 -2.05 0.02 -0.18 -0.04 3.15 0.90 1jy6A14 VAL 25 H -0.21 0.20 0.09 -0.55 8.24 7.78 1jy6A14 VAL 25 HA -0.22 0.28 1.05 -0.75 4.13 4.48 1jy6A14 VAL 25 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 1jy6A14 VAL 25 HG13 -0.05 -0.03 0.03 -0.04 0.97 0.88 1jy6A14 VAL 25 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.74 1jy6A14 LEU 26 H -0.14 0.59 0.22 -0.55 8.37 8.50 1jy6A14 LEU 26 HA -0.16 0.22 0.67 -0.75 4.35 4.32 1jy6A14 LEU 26 HB3 -0.18 -0.03 0.13 -0.04 1.64 1.52 1jy6A14 LEU 26 HG -0.60 0.06 -0.22 -0.04 1.64 0.85 1jy6A14 LEU 26 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1jy6A14 LEU 26 HD23 -0.10 0.02 0.10 -0.04 0.89 0.87 1jy6A14 LEU 26 HB2 -0.45 0.01 -0.06 -0.04 1.64 1.10 1jy6A14 GLY 28 H 0.05 0.11 0.11 -0.55 8.43 8.15 1jy6A14 GLY 28 HA2 -0.04 -0.04 0.23 -0.51 4.01 3.65 1jy6A14 GLY 28 HA3 -0.07 -0.03 0.26 -0.51 4.01 3.66 1jy6A14 TYR 29 H 0.21 0.35 -1.68 -0.55 8.29 6.61 1jy6A14 TYR 29 HA -0.04 0.08 0.50 -0.75 4.56 4.35 1jy6A14 TYR 29 HB3 -0.09 0.03 0.02 -0.04 2.98 2.91 1jy6A14 TYR 29 HD2 -0.01 0.06 0.09 -0.04 7.15 7.25 1jy6A14 TYR 29 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 1jy6A14 TYR 29 HB2 -0.11 0.08 0.18 -0.04 3.06 3.17 1jy6A14 LYS 30 H -0.02 0.27 0.13 -0.55 8.42 8.25 1jy6A14 LYS 30 HA -0.03 0.10 0.88 -0.75 4.32 4.52 1jy6A14 LYS 30 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1jy6A14 LYS 30 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1jy6A14 LYS 30 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 1jy6A14 LYS 30 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1jy6A14 LYS 30 HB2 -0.03 0.01 -0.21 -0.04 1.87 1.60 1jy6A14 LYS 30 HG2 -0.03 0.02 -0.27 -0.04 1.46 1.14 1jy6A14 LYS 30 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1jy6A14 LYS 30 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1jy6A14 CYS 31 H -0.03 0.41 0.14 -0.55 8.50 8.47 1jy6A14 CYS 31 HA -0.01 0.13 0.63 -0.75 4.58 4.57 1jy6A14 CYS 31 HB3 0.05 -0.07 -0.21 -0.04 2.97 2.69 1jy6A14 CYS 31 HB2 0.02 0.07 0.13 -0.04 2.97 3.14 1jy6A14 GLU 32 H -0.02 0.29 0.22 -0.55 8.60 8.55 1jy6A14 GLU 32 HA -0.19 0.18 0.81 -0.75 4.29 4.33 1jy6A14 GLU 32 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 1jy6A14 GLU 32 HG3 -0.13 0.16 0.18 -0.04 2.34 2.51 1jy6A14 GLU 32 HB2 -0.04 -0.02 -0.08 -0.04 2.09 1.91 1jy6A14 GLU 32 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1jy6A14 ILE 33 H -0.08 0.35 0.25 -0.55 8.25 8.21 1jy6A14 ILE 33 HA 0.05 0.17 0.90 -0.75 4.18 4.55 1jy6A14 ILE 33 HB 0.24 -0.00 0.03 -0.04 1.89 2.12 1jy6A14 ILE 33 HG13 0.05 -0.03 -0.62 -0.04 1.21 0.57 1jy6A14 ILE 33 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.91 1jy6A14 ILE 33 HD13 0.16 0.00 -0.07 -0.04 0.88 0.93 1jy6A14 ILE 33 HG12 0.08 0.04 0.01 -0.04 1.49 1.58 1jy6A14 LEU 34 H 0.06 0.24 0.16 -0.55 8.37 8.29 1jy6A14 LEU 34 HA 0.09 0.19 1.05 -0.75 4.35 4.93 1jy6A14 LEU 34 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 1jy6A14 LEU 34 HG 0.04 -0.02 0.17 -0.04 1.64 1.79 1jy6A14 LEU 34 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1jy6A14 LEU 34 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1jy6A14 LEU 34 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 1jy6A14 ALA 35 H 0.08 0.37 0.14 -0.55 8.40 8.45 1jy6A14 ALA 35 HA 0.04 0.26 0.78 -0.75 4.34 4.67 1jy6A14 ALA 35 HB3 0.05 0.01 0.02 -0.04 1.41 1.45