============================================================================= 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 12.411 0.736 -15.722 -99.200 -91.000 TRP6 10 1.020 13.516 -0.588 -14.128 -99.200 -91.000 HIS 11 0.900 12.321 -4.349 -22.074 -99.200 -91.000 PHE 12 1.000 11.785 -5.348 -12.948 -99.200 -91.000 TYR 16 0.840 1.596 -8.473 -12.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A18 THR 12 H 0.03 0.26 0.21 -0.55 8.28 8.22 1jy6A18 THR 12 HA 0.05 -0.10 0.24 -0.75 4.39 3.83 1jy6A18 THR 12 HB 0.07 0.19 0.17 -0.04 4.32 4.71 1jy6A18 THR 12 HG23 0.07 -0.06 0.04 -0.04 1.22 1.23 1jy6A18 ALA 13 H 0.09 0.14 -0.01 -0.55 8.40 8.07 1jy6A18 ALA 13 HA 0.34 0.17 0.76 -0.75 4.34 4.86 1jy6A18 ALA 13 HB3 0.17 0.01 0.08 -0.04 1.41 1.63 1jy6A18 LEU 14 H 0.15 0.32 -0.02 -0.55 8.37 8.27 1jy6A18 LEU 14 HA 0.04 0.17 0.78 -0.75 4.35 4.59 1jy6A18 LEU 14 HB3 0.03 -0.01 0.00 -0.04 1.64 1.63 1jy6A18 LEU 14 HG 0.05 -0.05 -0.40 -0.04 1.64 1.20 1jy6A18 LEU 14 HD13 0.03 0.00 -0.02 -0.04 0.93 0.89 1jy6A18 LEU 14 HD23 0.02 0.03 0.09 -0.04 0.89 0.99 1jy6A18 LEU 14 HB2 0.05 -0.01 0.02 -0.04 1.64 1.67 1jy6A18 ASN 15 H 0.00 0.21 -0.02 -0.55 8.53 8.17 1jy6A18 ASN 15 HA 0.03 0.21 0.93 -0.75 4.76 5.17 1jy6A18 ASN 15 HB3 -0.05 0.02 -0.10 -0.04 2.79 2.62 1jy6A18 ASN 15 HD21 -0.14 0.02 -0.03 -0.04 7.03 6.84 1jy6A18 ASN 15 HD22 -0.10 0.02 -0.01 -0.04 7.74 7.61 1jy6A18 ASN 15 HB2 -0.04 0.02 0.08 -0.04 2.88 2.91 1jy6A18 THR 16 H 0.02 0.34 -0.14 -0.55 8.28 7.95 1jy6A18 THR 16 HA -0.00 0.26 0.68 -0.75 4.39 4.57 1jy6A18 THR 16 HB 0.00 0.04 0.06 -0.04 4.32 4.39 1jy6A18 THR 16 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.98 1jy6A18 ALA 18 H 0.01 0.15 0.05 -0.55 8.40 8.06 1jy6A18 ALA 18 HA 0.01 -0.04 0.07 -0.75 4.34 3.64 1jy6A18 ALA 18 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1jy6A18 VAL 19 H 0.02 0.34 0.86 -0.55 8.24 8.91 1jy6A18 VAL 19 HA 0.02 0.13 0.97 -0.75 4.13 4.50 1jy6A18 VAL 19 HB 0.03 0.01 0.07 -0.04 2.12 2.18 1jy6A18 VAL 19 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 1jy6A18 VAL 19 HG23 0.02 0.03 0.15 -0.04 0.95 1.10 1jy6A18 GLN 20 H 0.04 0.20 -0.07 -0.55 8.47 8.09 1jy6A18 GLN 20 HA 0.06 0.23 0.98 -0.75 4.36 4.88 1jy6A18 GLN 20 HB3 0.07 0.03 -0.07 -0.04 2.02 2.02 1jy6A18 GLN 20 HG3 0.05 0.03 0.05 -0.04 2.39 2.48 1jy6A18 GLN 20 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.85 1jy6A18 GLN 20 HE22 -0.02 0.02 -0.08 -0.04 7.69 7.57 1jy6A18 GLN 20 HB2 0.04 -0.02 -0.12 -0.04 2.15 2.00 1jy6A18 GLN 20 HG2 0.07 0.01 -0.06 -0.04 2.40 2.38 1jy6A18 LYS 21 H 0.11 0.29 0.04 -0.55 8.42 8.30 1jy6A18 LYS 21 HA 0.08 0.32 0.96 -0.75 4.32 4.93 1jy6A18 LYS 21 HB3 0.05 -0.01 -0.07 -0.04 1.79 1.72 1jy6A18 LYS 21 HG3 0.08 -0.03 0.15 -0.04 1.46 1.62 1jy6A18 LYS 21 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1jy6A18 LYS 21 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 1jy6A18 LYS 21 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 1jy6A18 LYS 21 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 1jy6A18 LYS 21 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1jy6A18 LYS 21 HE2 0.04 -0.01 0.03 -0.04 2.99 3.02 1jy6A18 TRP 22 H 0.27 0.31 -0.07 -0.55 7.97 7.94 1jy6A18 TRP 22 HA 0.06 0.29 0.93 -0.75 4.62 5.15 1jy6A18 TRP 22 HB3 0.03 -0.03 0.06 -0.04 3.23 3.25 1jy6A18 TRP 22 HD1 0.06 -0.03 0.04 -0.04 7.22 7.24 1jy6A18 TRP 22 HE1 0.14 -0.01 -0.06 -0.04 10.20 10.23 1jy6A18 TRP 22 HE3 -0.00 0.00 0.00 -0.04 7.59 7.55 1jy6A18 TRP 22 HZ2 0.13 -0.01 -0.06 -0.04 7.44 7.46 1jy6A18 TRP 22 HZ3 -0.16 0.00 -0.04 -0.04 7.13 6.89 1jy6A18 TRP 22 HH2 -0.68 -0.00 -0.05 -0.04 7.19 6.41 1jy6A18 TRP 22 HB2 0.03 -0.01 -0.03 -0.04 3.23 3.17 1jy6A18 HIS 23 H -0.05 0.35 0.12 -0.55 8.41 8.29 1jy6A18 HIS 23 HA -0.34 0.17 1.04 -0.75 4.63 4.75 1jy6A18 HIS 23 HB3 -0.13 0.01 0.15 -0.04 3.20 3.19 1jy6A18 HIS 23 HD2 -0.18 0.13 -0.11 -0.04 6.97 6.77 1jy6A18 HIS 23 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 1jy6A18 HIS 23 HB2 -0.09 -0.02 -0.03 -0.04 3.26 3.08 1jy6A18 PHE 24 H -0.31 0.52 0.28 -0.55 8.34 8.28 1jy6A18 PHE 24 HA -0.47 0.17 0.99 -0.75 4.62 4.56 1jy6A18 PHE 24 HB3 -0.61 0.03 0.11 -0.04 3.06 2.55 1jy6A18 PHE 24 HD2 0.07 -0.02 0.02 -0.04 7.28 7.32 1jy6A18 PHE 24 HE2 0.09 0.01 -0.04 -0.04 7.38 7.39 1jy6A18 PHE 24 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 1jy6A18 PHE 24 HB2 -2.06 0.01 -0.13 -0.04 3.15 0.93 1jy6A18 VAL 25 H -0.20 0.26 0.16 -0.55 8.24 7.91 1jy6A18 VAL 25 HA -0.35 0.10 1.00 -0.75 4.13 4.13 1jy6A18 VAL 25 HB -0.16 -0.00 -0.01 -0.04 2.12 1.91 1jy6A18 VAL 25 HG13 -0.22 0.04 -0.27 -0.04 0.97 0.48 1jy6A18 VAL 25 HG23 -0.14 0.00 0.03 -0.04 0.95 0.79 1jy6A18 LEU 26 H -0.32 0.35 -0.02 -0.55 8.37 7.83 1jy6A18 LEU 26 HA -0.19 0.22 0.77 -0.75 4.35 4.41 1jy6A18 LEU 26 HB3 -0.10 -0.02 0.18 -0.04 1.64 1.65 1jy6A18 LEU 26 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1jy6A18 LEU 26 HD13 0.24 -0.01 0.00 -0.04 0.93 1.13 1jy6A18 LEU 26 HD23 0.03 -0.01 0.08 -0.04 0.89 0.95 1jy6A18 LEU 26 HB2 -0.62 0.03 -0.04 -0.04 1.64 0.96 1jy6A18 GLY 28 H 0.08 0.13 0.10 -0.55 8.43 8.18 1jy6A18 GLY 28 HA2 -0.03 -0.05 0.23 -0.51 4.01 3.66 1jy6A18 GLY 28 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 1jy6A18 TYR 29 H 0.19 0.40 -1.66 -0.55 8.29 6.67 1jy6A18 TYR 29 HA -0.04 0.19 0.82 -0.75 4.56 4.78 1jy6A18 TYR 29 HB3 -0.03 -0.01 0.06 -0.04 2.98 2.96 1jy6A18 TYR 29 HD2 -0.00 -0.04 -0.01 -0.04 7.15 7.06 1jy6A18 TYR 29 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 1jy6A18 TYR 29 HB2 -0.05 0.14 0.22 -0.04 3.06 3.33 1jy6A18 LYS 30 H -0.06 0.34 0.06 -0.55 8.42 8.21 1jy6A18 LYS 30 HA -0.17 0.15 1.03 -0.75 4.32 4.57 1jy6A18 LYS 30 HB3 -0.11 -0.16 -0.07 -0.04 1.79 1.41 1jy6A18 LYS 30 HG3 -0.04 0.03 0.05 -0.04 1.46 1.45 1jy6A18 LYS 30 HD3 0.02 0.01 -0.11 -0.04 1.68 1.56 1jy6A18 LYS 30 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1jy6A18 LYS 30 HB2 -0.06 0.14 0.07 -0.04 1.87 1.97 1jy6A18 LYS 30 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.26 1jy6A18 LYS 30 HD2 -0.00 -0.00 -0.12 -0.04 1.69 1.52 1jy6A18 LYS 30 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1jy6A18 CYS 31 H -0.04 0.55 0.29 -0.55 8.50 8.76 1jy6A18 CYS 31 HA 0.04 0.17 0.99 -0.75 4.58 5.02 1jy6A18 CYS 31 HB3 0.16 0.02 0.03 -0.04 2.97 3.14 1jy6A18 CYS 31 HB2 0.28 -0.01 0.05 -0.04 2.97 3.26 1jy6A18 GLU 32 H -0.00 0.24 0.17 -0.55 8.60 8.46 1jy6A18 GLU 32 HA -0.15 0.23 1.09 -0.75 4.29 4.71 1jy6A18 GLU 32 HB3 -0.15 0.00 0.04 -0.04 1.99 1.84 1jy6A18 GLU 32 HG3 -1.08 -0.01 -0.01 -0.04 2.34 1.20 1jy6A18 GLU 32 HB2 -0.25 -0.01 -0.13 -0.04 2.09 1.66 1jy6A18 GLU 32 HG2 -0.28 0.02 -0.17 -0.04 2.34 1.87 1jy6A18 ILE 33 H 0.00 0.34 0.12 -0.55 8.25 8.16 1jy6A18 ILE 33 HA 0.04 0.15 0.95 -0.75 4.18 4.57 1jy6A18 ILE 33 HB 0.18 -0.00 -0.16 -0.04 1.89 1.87 1jy6A18 ILE 33 HG13 0.09 -0.03 -0.03 -0.04 1.21 1.20 1jy6A18 ILE 33 HG23 0.30 0.05 0.03 -0.04 0.93 1.27 1jy6A18 ILE 33 HD13 0.07 0.00 -0.27 -0.04 0.88 0.64 1jy6A18 ILE 33 HG12 0.06 0.05 0.09 -0.04 1.49 1.65 1jy6A18 LEU 34 H 0.01 0.23 0.17 -0.55 8.37 8.23 1jy6A18 LEU 34 HA 0.02 0.33 1.00 -0.75 4.35 4.95 1jy6A18 LEU 34 HB3 -0.03 -0.04 -0.15 -0.04 1.64 1.38 1jy6A18 LEU 34 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 1jy6A18 LEU 34 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 1jy6A18 LEU 34 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 1jy6A18 LEU 34 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 1jy6A18 ALA 35 H 0.02 0.10 0.09 -0.55 8.40 8.06 1jy6A18 ALA 35 HA 0.01 0.26 0.80 -0.75 4.34 4.66 1jy6A18 ALA 35 HB3 0.02 0.01 0.09 -0.04 1.41 1.49