============================================================================= 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 12.309 0.945 -14.764 -99.200 -91.000 TRP6 10 1.020 11.205 -1.001 -14.050 -99.200 -91.000 HIS 11 0.900 12.502 -3.780 -21.984 -99.200 -91.000 PHE 12 1.000 12.460 -7.218 -13.357 -99.200 -91.000 TYR 16 0.840 4.850 -9.154 -12.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jy6A11 THR 12 H 0.06 0.10 -0.03 -0.55 8.28 7.86 1jy6A11 THR 12 HA 0.07 -0.04 0.19 -0.75 4.39 3.86 1jy6A11 THR 12 HB 0.10 -0.02 0.10 -0.04 4.32 4.46 1jy6A11 THR 12 HG23 0.18 -0.00 0.03 -0.04 1.22 1.38 1jy6A11 ALA 13 H 0.07 0.33 0.20 -0.55 8.40 8.46 1jy6A11 ALA 13 HA 0.16 0.09 0.61 -0.75 4.34 4.45 1jy6A11 ALA 13 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 1jy6A11 LEU 14 H 0.13 0.45 0.33 -0.55 8.37 8.73 1jy6A11 LEU 14 HA 0.05 0.16 0.97 -0.75 4.35 4.78 1jy6A11 LEU 14 HB3 0.07 -0.05 -0.11 -0.04 1.64 1.51 1jy6A11 LEU 14 HG 0.08 0.10 0.07 -0.04 1.64 1.85 1jy6A11 LEU 14 HD13 0.04 -0.00 -0.21 -0.04 0.93 0.71 1jy6A11 LEU 14 HD23 0.08 -0.06 -0.19 -0.04 0.89 0.69 1jy6A11 LEU 14 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 1jy6A11 ASN 15 H 0.04 0.23 0.18 -0.55 8.53 8.43 1jy6A11 ASN 15 HA 0.05 0.13 1.07 -0.75 4.76 5.25 1jy6A11 ASN 15 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 1jy6A11 ASN 15 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1jy6A11 ASN 15 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1jy6A11 ASN 15 HB2 0.03 0.00 0.14 -0.04 2.88 3.01 1jy6A11 THR 16 H 0.04 0.30 0.21 -0.55 8.28 8.28 1jy6A11 THR 16 HA 0.02 0.23 0.77 -0.75 4.39 4.66 1jy6A11 THR 16 HB 0.03 -0.01 -0.04 -0.04 4.32 4.26 1jy6A11 THR 16 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1jy6A11 ALA 18 H 0.01 0.06 0.08 -0.55 8.40 8.01 1jy6A11 ALA 18 HA 0.02 -0.06 0.28 -0.75 4.34 3.82 1jy6A11 ALA 18 HB3 0.01 -0.03 0.14 -0.04 1.41 1.49 1jy6A11 VAL 19 H 0.02 0.08 0.08 -0.55 8.24 7.88 1jy6A11 VAL 19 HA 0.03 0.10 0.50 -0.75 4.13 4.01 1jy6A11 VAL 19 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 1jy6A11 VAL 19 HG13 0.02 0.05 0.04 -0.04 0.97 1.04 1jy6A11 VAL 19 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1jy6A11 GLN 20 H 0.06 0.17 0.22 -0.55 8.47 8.37 1jy6A11 GLN 20 HA 0.06 -0.02 1.05 -0.75 4.36 4.69 1jy6A11 GLN 20 HB3 0.09 0.14 0.13 -0.04 2.02 2.34 1jy6A11 GLN 20 HG3 0.04 0.04 -0.18 -0.04 2.39 2.25 1jy6A11 GLN 20 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 1jy6A11 GLN 20 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1jy6A11 GLN 20 HB2 0.06 -0.02 0.06 -0.04 2.15 2.22 1jy6A11 GLN 20 HG2 0.05 0.00 0.04 -0.04 2.40 2.45 1jy6A11 LYS 21 H 0.10 0.54 0.31 -0.55 8.42 8.82 1jy6A11 LYS 21 HA 0.15 0.18 0.97 -0.75 4.32 4.87 1jy6A11 LYS 21 HB3 0.06 -0.01 -0.04 -0.04 1.79 1.75 1jy6A11 LYS 21 HG3 -0.01 0.22 0.23 -0.04 1.46 1.86 1jy6A11 LYS 21 HD3 0.03 -0.02 -0.12 -0.04 1.68 1.52 1jy6A11 LYS 21 HE3 -0.13 0.06 -0.26 -0.04 2.99 2.61 1jy6A11 LYS 21 HB2 0.05 -0.05 -0.15 -0.04 1.87 1.67 1jy6A11 LYS 21 HG2 -0.04 -0.03 -0.10 -0.04 1.46 1.25 1jy6A11 LYS 21 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 1jy6A11 LYS 21 HE2 0.04 -0.03 -0.16 -0.04 2.99 2.80 1jy6A11 TRP 22 H 0.08 0.37 0.19 -0.55 7.97 8.06 1jy6A11 TRP 22 HA 0.08 0.10 1.03 -0.75 4.62 5.08 1jy6A11 TRP 22 HB3 0.04 0.00 -0.06 -0.04 3.23 3.17 1jy6A11 TRP 22 HD1 0.02 -0.00 0.04 -0.04 7.22 7.23 1jy6A11 TRP 22 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 1jy6A11 TRP 22 HE3 0.11 0.04 -0.17 -0.04 7.59 7.53 1jy6A11 TRP 22 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 1jy6A11 TRP 22 HZ3 -0.13 0.02 0.04 -0.04 7.13 7.02 1jy6A11 TRP 22 HH2 -0.05 0.01 0.02 -0.04 7.19 7.13 1jy6A11 TRP 22 HB2 0.07 0.07 0.06 -0.04 3.23 3.39 1jy6A11 HIS 23 H 0.21 0.19 0.03 -0.55 8.41 8.30 1jy6A11 HIS 23 HA -0.27 0.17 0.93 -0.75 4.63 4.71 1jy6A11 HIS 23 HB3 -0.01 0.01 0.11 -0.04 3.20 3.27 1jy6A11 HIS 23 HD2 -0.06 -0.11 -0.28 -0.04 6.97 6.48 1jy6A11 HIS 23 HE1 -0.06 0.01 -0.08 -0.04 7.75 7.58 1jy6A11 HIS 23 HB2 -0.06 -0.02 -0.04 -0.04 3.26 3.10 1jy6A11 PHE 24 H -0.29 0.38 0.11 -0.55 8.34 7.98 1jy6A11 PHE 24 HA 0.14 0.17 0.94 -0.75 4.62 5.11 1jy6A11 PHE 24 HB3 0.23 0.06 0.26 -0.04 3.06 3.57 1jy6A11 PHE 24 HD2 0.21 0.04 0.05 -0.04 7.28 7.53 1jy6A11 PHE 24 HE2 0.04 0.01 0.02 -0.04 7.38 7.41 1jy6A11 PHE 24 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 1jy6A11 PHE 24 HB2 0.55 -0.01 -0.08 -0.04 3.15 3.57 1jy6A11 VAL 25 H 0.03 0.21 -0.14 -0.55 8.24 7.79 1jy6A11 VAL 25 HA 0.03 0.59 1.09 -0.75 4.13 5.08 1jy6A11 VAL 25 HB -0.00 -0.06 -0.09 -0.04 2.12 1.93 1jy6A11 VAL 25 HG13 0.18 -0.00 0.06 -0.04 0.97 1.17 1jy6A11 VAL 25 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 1jy6A11 LEU 26 H -0.19 0.34 -0.10 -0.55 8.37 7.88 1jy6A11 LEU 26 HA -0.09 0.28 0.79 -0.75 4.35 4.57 1jy6A11 LEU 26 HB3 -0.31 0.02 -0.14 -0.04 1.64 1.17 1jy6A11 LEU 26 HG -0.63 -0.00 0.06 -0.04 1.64 1.02 1jy6A11 LEU 26 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1jy6A11 LEU 26 HD23 -1.22 0.01 -0.03 -0.04 0.89 -0.40 1jy6A11 LEU 26 HB2 -0.16 0.04 0.07 -0.04 1.64 1.55 1jy6A11 GLY 28 H 0.18 0.08 0.03 -0.55 8.43 8.17 1jy6A11 GLY 28 HA2 0.09 -0.06 0.09 -0.51 4.01 3.61 1jy6A11 GLY 28 HA3 0.14 -0.04 0.30 -0.51 4.01 3.90 1jy6A11 TYR 29 H 0.23 0.32 -0.82 -0.55 8.29 7.47 1jy6A11 TYR 29 HA 0.05 0.17 0.91 -0.75 4.56 4.93 1jy6A11 TYR 29 HB3 0.18 0.04 0.11 -0.04 2.98 3.27 1jy6A11 TYR 29 HD2 0.09 -0.07 -0.32 -0.04 7.15 6.82 1jy6A11 TYR 29 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 1jy6A11 TYR 29 HB2 0.16 0.08 0.25 -0.04 3.06 3.51 1jy6A11 LYS 30 H -0.02 0.23 -0.03 -0.55 8.42 8.04 1jy6A11 LYS 30 HA -0.01 0.16 0.87 -0.75 4.32 4.58 1jy6A11 LYS 30 HB3 0.00 -0.01 -0.08 -0.04 1.79 1.67 1jy6A11 LYS 30 HG3 -0.05 0.01 0.15 -0.04 1.46 1.53 1jy6A11 LYS 30 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1jy6A11 LYS 30 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 1jy6A11 LYS 30 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 1jy6A11 LYS 30 HG2 -0.05 -0.01 0.13 -0.04 1.46 1.49 1jy6A11 LYS 30 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 1jy6A11 LYS 30 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1jy6A11 CYS 31 H -0.07 0.43 -0.02 -0.55 8.50 8.29 1jy6A11 CYS 31 HA -0.12 0.16 0.91 -0.75 4.58 4.78 1jy6A11 CYS 31 HB3 0.04 0.04 0.07 -0.04 2.97 3.09 1jy6A11 CYS 31 HB2 0.01 0.01 -0.15 -0.04 2.97 2.80 1jy6A11 GLU 32 H -0.22 0.24 0.07 -0.55 8.60 8.15 1jy6A11 GLU 32 HA -0.67 0.23 1.09 -0.75 4.29 4.19 1jy6A11 GLU 32 HB3 -0.28 0.02 -0.07 -0.04 1.99 1.62 1jy6A11 GLU 32 HG3 -0.63 -0.06 -0.54 -0.04 2.34 1.07 1jy6A11 GLU 32 HB2 -0.22 0.01 0.06 -0.04 2.09 1.90 1jy6A11 GLU 32 HG2 -1.29 -0.01 -0.08 -0.04 2.34 0.91 1jy6A11 ILE 33 H -0.72 0.32 0.21 -0.55 8.25 7.50 1jy6A11 ILE 33 HA -0.08 0.19 1.00 -0.75 4.18 4.54 1jy6A11 ILE 33 HB 0.21 -0.00 0.08 -0.04 1.89 2.14 1jy6A11 ILE 33 HG13 0.24 0.02 -0.08 -0.04 1.21 1.35 1jy6A11 ILE 33 HG23 0.16 -0.01 -0.04 -0.04 0.93 1.00 1jy6A11 ILE 33 HD13 0.01 0.07 -0.04 -0.04 0.88 0.88 1jy6A11 ILE 33 HG12 -0.10 -0.09 -0.39 -0.04 1.49 0.87 1jy6A11 LEU 34 H -0.00 0.25 0.19 -0.55 8.37 8.27 1jy6A11 LEU 34 HA 0.03 0.16 0.99 -0.75 4.35 4.78 1jy6A11 LEU 34 HB3 -0.02 0.02 -0.14 -0.04 1.64 1.46 1jy6A11 LEU 34 HG -0.00 -0.01 0.09 -0.04 1.64 1.67 1jy6A11 LEU 34 HD13 0.01 0.01 -0.23 -0.04 0.93 0.67 1jy6A11 LEU 34 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1jy6A11 LEU 34 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1jy6A11 ALA 35 H 0.06 0.23 0.08 -0.55 8.40 8.23 1jy6A11 ALA 35 HA 0.05 0.26 0.79 -0.75 4.34 4.69 1jy6A11 ALA 35 HB3 0.07 0.03 0.08 -0.04 1.41 1.54