============================================================================= 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 14.721 2.176 -16.873 -99.200 -91.000 TRP6 10 1.020 16.228 3.375 -15.531 -99.200 -91.000 HIS 11 0.900 12.397 -5.524 -21.744 -99.200 -91.000 PHE 12 1.000 13.289 -5.871 -13.365 -99.200 -91.000 TYR 16 0.840 2.023 -9.258 -12.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A10 THR 12 H 0.08 0.02 0.11 -0.55 8.28 7.95 1jy6A10 THR 12 HA 0.09 -0.03 0.18 -0.75 4.39 3.87 1jy6A10 THR 12 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1jy6A10 THR 12 HG23 0.02 -0.01 0.02 -0.04 1.22 1.22 1jy6A10 ALA 13 H 0.13 0.29 0.20 -0.55 8.40 8.47 1jy6A10 ALA 13 HA 0.32 0.02 0.45 -0.75 4.34 4.38 1jy6A10 ALA 13 HB3 0.20 0.05 -0.06 -0.04 1.41 1.55 1jy6A10 LEU 14 H 0.16 0.28 0.06 -0.55 8.37 8.33 1jy6A10 LEU 14 HA 0.07 0.16 0.75 -0.75 4.35 4.58 1jy6A10 LEU 14 HB3 0.11 0.04 0.19 -0.04 1.64 1.93 1jy6A10 LEU 14 HG 0.04 0.06 0.09 -0.04 1.64 1.79 1jy6A10 LEU 14 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1jy6A10 LEU 14 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1jy6A10 LEU 14 HB2 0.16 -0.11 -0.14 -0.04 1.64 1.50 1jy6A10 ASN 15 H 0.04 0.19 -0.02 -0.55 8.53 8.19 1jy6A10 ASN 15 HA -0.01 0.08 0.92 -0.75 4.76 5.00 1jy6A10 ASN 15 HB3 -0.04 -0.12 0.01 -0.04 2.79 2.61 1jy6A10 ASN 15 HD21 0.04 -0.12 -0.05 -0.04 7.03 6.85 1jy6A10 ASN 15 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1jy6A10 ASN 15 HB2 -0.03 0.41 0.05 -0.04 2.88 3.27 1jy6A10 THR 16 H -0.01 0.20 0.07 -0.55 8.28 7.99 1jy6A10 THR 16 HA -0.00 0.28 0.72 -0.75 4.39 4.63 1jy6A10 THR 16 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1jy6A10 THR 16 HG23 0.00 0.06 -0.36 -0.04 1.22 0.88 1jy6A10 ALA 18 H -0.02 0.06 0.09 -0.55 8.40 7.99 1jy6A10 ALA 18 HA -0.02 -0.03 0.15 -0.75 4.34 3.68 1jy6A10 ALA 18 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.47 1jy6A10 VAL 19 H -0.02 0.32 -1.21 -0.55 8.24 6.77 1jy6A10 VAL 19 HA -0.04 0.23 0.89 -0.75 4.13 4.45 1jy6A10 VAL 19 HB -0.02 0.04 0.15 -0.04 2.12 2.24 1jy6A10 VAL 19 HG13 -0.02 0.01 0.07 -0.04 0.97 0.99 1jy6A10 VAL 19 HG23 -0.04 -0.01 0.11 -0.04 0.95 0.97 1jy6A10 GLN 20 H -0.09 0.13 0.03 -0.55 8.47 7.99 1jy6A10 GLN 20 HA -0.11 0.11 0.67 -0.75 4.36 4.28 1jy6A10 GLN 20 HB3 -0.11 0.10 -0.04 -0.04 2.02 1.93 1jy6A10 GLN 20 HG3 -0.11 -0.08 0.06 -0.04 2.39 2.21 1jy6A10 GLN 20 HE21 -0.07 0.03 -0.03 -0.04 6.97 6.86 1jy6A10 GLN 20 HE22 -0.08 0.00 0.00 -0.04 7.69 7.58 1jy6A10 GLN 20 HB2 -0.21 0.01 0.13 -0.04 2.15 2.03 1jy6A10 GLN 20 HG2 -0.08 0.08 -0.20 -0.04 2.40 2.16 1jy6A10 LYS 21 H -0.09 0.26 0.04 -0.55 8.42 8.08 1jy6A10 LYS 21 HA -0.41 0.26 0.98 -0.75 4.32 4.40 1jy6A10 LYS 21 HB3 -0.05 0.16 0.03 -0.04 1.79 1.89 1jy6A10 LYS 21 HG3 -0.04 -0.22 0.12 -0.04 1.46 1.28 1jy6A10 LYS 21 HD3 -0.20 0.30 0.19 -0.04 1.68 1.94 1jy6A10 LYS 21 HE3 -0.14 -0.33 -0.24 -0.04 2.99 2.24 1jy6A10 LYS 21 HB2 -0.02 0.04 0.03 -0.04 1.87 1.89 1jy6A10 LYS 21 HG2 -0.09 -0.24 -0.23 -0.04 1.46 0.87 1jy6A10 LYS 21 HD2 -0.08 -0.10 0.13 -0.04 1.69 1.60 1jy6A10 LYS 21 HE2 -0.15 0.16 0.03 -0.04 2.99 2.99 1jy6A10 TRP 22 H -0.30 0.24 0.16 -0.55 7.97 7.53 1jy6A10 TRP 22 HA 0.08 -0.01 0.90 -0.75 4.62 4.84 1jy6A10 TRP 22 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 1jy6A10 TRP 22 HD1 0.04 -0.08 0.06 -0.04 7.22 7.21 1jy6A10 TRP 22 HE1 0.00 0.02 0.04 -0.04 10.20 10.22 1jy6A10 TRP 22 HE3 0.02 0.06 0.02 -0.04 7.59 7.65 1jy6A10 TRP 22 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.40 1jy6A10 TRP 22 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.10 1jy6A10 TRP 22 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1jy6A10 TRP 22 HB2 0.08 0.06 -0.06 -0.04 3.23 3.27 1jy6A10 HIS 23 H 0.36 0.19 0.01 -0.55 8.41 8.43 1jy6A10 HIS 23 HA 0.20 0.19 0.98 -0.75 4.63 5.25 1jy6A10 HIS 23 HB3 0.11 -0.02 0.01 -0.04 3.20 3.26 1jy6A10 HIS 23 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.93 1jy6A10 HIS 23 HE1 0.01 0.00 -0.14 -0.04 7.75 7.58 1jy6A10 HIS 23 HB2 0.10 0.03 -0.06 -0.04 3.26 3.29 1jy6A10 PHE 24 H 0.05 0.38 0.17 -0.55 8.34 8.38 1jy6A10 PHE 24 HA -0.17 0.17 0.99 -0.75 4.62 4.85 1jy6A10 PHE 24 HB3 -0.14 0.04 0.09 -0.04 3.06 3.00 1jy6A10 PHE 24 HD2 -0.10 -0.04 -0.18 -0.04 7.28 6.92 1jy6A10 PHE 24 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.15 1jy6A10 PHE 24 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.16 1jy6A10 PHE 24 HB2 -0.17 -0.02 -0.09 -0.04 3.15 2.83 1jy6A10 VAL 25 H -0.76 0.23 0.18 -0.55 8.24 7.34 1jy6A10 VAL 25 HA -0.21 0.16 1.03 -0.75 4.13 4.36 1jy6A10 VAL 25 HB -0.22 0.01 0.02 -0.04 2.12 1.88 1jy6A10 VAL 25 HG13 -0.06 0.00 -0.11 -0.04 0.97 0.76 1jy6A10 VAL 25 HG23 -0.30 0.02 -0.31 -0.04 0.95 0.33 1jy6A10 LEU 26 H -0.05 0.68 0.16 -0.55 8.37 8.61 1jy6A10 LEU 26 HA -0.15 0.22 0.79 -0.75 4.35 4.45 1jy6A10 LEU 26 HB3 0.07 -0.04 0.15 -0.04 1.64 1.78 1jy6A10 LEU 26 HG 0.22 0.06 -0.00 -0.04 1.64 1.88 1jy6A10 LEU 26 HD13 0.20 -0.00 -0.03 -0.04 0.93 1.06 1jy6A10 LEU 26 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 1jy6A10 LEU 26 HB2 0.19 0.01 -0.08 -0.04 1.64 1.71 1jy6A10 GLY 28 H 0.10 0.05 0.13 -0.55 8.43 8.16 1jy6A10 GLY 28 HA2 0.05 -0.05 0.24 -0.51 4.01 3.74 1jy6A10 GLY 28 HA3 0.12 -0.03 0.26 -0.51 4.01 3.85 1jy6A10 TYR 29 H 0.33 0.25 -0.33 -0.55 8.29 7.99 1jy6A10 TYR 29 HA 0.01 0.10 0.60 -0.75 4.56 4.50 1jy6A10 TYR 29 HB3 0.02 0.01 -0.04 -0.04 2.98 2.92 1jy6A10 TYR 29 HD2 0.01 -0.07 -0.01 -0.04 7.15 7.04 1jy6A10 TYR 29 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1jy6A10 TYR 29 HB2 0.01 0.12 0.21 -0.04 3.06 3.36 1jy6A10 LYS 30 H -0.01 0.26 0.20 -0.55 8.42 8.32 1jy6A10 LYS 30 HA 0.02 0.12 1.04 -0.75 4.32 4.74 1jy6A10 LYS 30 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 1jy6A10 LYS 30 HG3 0.03 -0.02 -0.14 -0.04 1.46 1.29 1jy6A10 LYS 30 HD3 0.08 -0.04 -0.20 -0.04 1.68 1.49 1jy6A10 LYS 30 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1jy6A10 LYS 30 HB2 -0.01 -0.02 -0.10 -0.04 1.87 1.70 1jy6A10 LYS 30 HG2 -0.00 0.09 -0.25 -0.04 1.46 1.26 1jy6A10 LYS 30 HD2 0.03 -0.01 -0.19 -0.04 1.69 1.48 1jy6A10 LYS 30 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1jy6A10 CYS 31 H 0.05 0.50 0.24 -0.55 8.50 8.74 1jy6A10 CYS 31 HA 0.06 0.18 1.00 -0.75 4.58 5.06 1jy6A10 CYS 31 HB3 0.08 -0.01 0.02 -0.04 2.97 3.02 1jy6A10 CYS 31 HB2 0.10 -0.03 -0.11 -0.04 2.97 2.89 1jy6A10 GLU 32 H 0.08 0.26 0.16 -0.55 8.60 8.56 1jy6A10 GLU 32 HA 0.16 0.20 1.07 -0.75 4.29 4.97 1jy6A10 GLU 32 HB3 0.11 -0.04 -0.02 -0.04 1.99 2.00 1jy6A10 GLU 32 HG3 0.17 0.03 -0.20 -0.04 2.34 2.31 1jy6A10 GLU 32 HB2 0.10 0.01 0.03 -0.04 2.09 2.19 1jy6A10 GLU 32 HG2 0.24 0.05 0.08 -0.04 2.34 2.66 1jy6A10 ILE 33 H 0.22 0.29 0.09 -0.55 8.25 8.29 1jy6A10 ILE 33 HA 0.08 0.24 0.94 -0.75 4.18 4.70 1jy6A10 ILE 33 HB 0.28 -0.02 0.17 -0.04 1.89 2.28 1jy6A10 ILE 33 HG13 0.13 -0.11 -0.58 -0.04 1.21 0.61 1jy6A10 ILE 33 HG23 0.08 0.01 0.05 -0.04 0.93 1.02 1jy6A10 ILE 33 HD13 0.16 0.00 -0.05 -0.04 0.88 0.95 1jy6A10 ILE 33 HG12 0.10 0.07 -0.06 -0.04 1.49 1.56 1jy6A10 LEU 34 H 0.06 0.20 -0.09 -0.55 8.37 7.99 1jy6A10 LEU 34 HA -0.02 0.14 0.90 -0.75 4.35 4.62 1jy6A10 LEU 34 HB3 0.05 0.02 0.02 -0.04 1.64 1.69 1jy6A10 LEU 34 HG -0.01 -0.20 -0.01 -0.04 1.64 1.38 1jy6A10 LEU 34 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1jy6A10 LEU 34 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 1jy6A10 LEU 34 HB2 0.04 0.02 -0.02 -0.04 1.64 1.64 1jy6A10 ALA 35 H -0.03 0.08 0.05 -0.55 8.40 7.94 1jy6A10 ALA 35 HA -0.01 0.26 0.66 -0.75 4.34 4.50 1jy6A10 ALA 35 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33