============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 10.269 0.234 6.597 -99.200 -91.000 TYR 19 0.840 -0.500 -2.830 4.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vktA9 GLY 1 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 1vktA9 GLY 1 HA3 0.02 -0.11 0.18 -0.51 4.01 3.59 1vktA9 ILE 2 H 0.03 0.04 0.05 -0.55 8.25 7.82 1vktA9 ILE 2 HA 0.05 -0.07 0.32 -0.75 4.18 3.73 1vktA9 ILE 2 HB 0.05 0.19 -0.04 -0.04 1.89 2.05 1vktA9 ILE 2 HG12 0.04 -0.01 -0.67 -0.04 1.49 0.81 1vktA9 ILE 2 HG13 0.08 0.05 -0.16 -0.04 1.21 1.13 1vktA9 ILE 2 HG23 0.10 -0.01 0.05 -0.04 0.93 1.03 1vktA9 ILE 2 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.93 1vktA9 VAL 3 H 0.04 0.10 0.12 -0.55 8.24 7.95 1vktA9 VAL 3 HA 0.02 -0.10 0.29 -0.75 4.13 3.59 1vktA9 VAL 3 HB 0.02 0.04 0.21 -0.04 2.12 2.35 1vktA9 VAL 3 HG13 0.02 -0.01 0.03 -0.04 0.97 0.98 1vktA9 VAL 3 HG23 0.03 0.09 -0.35 -0.04 0.95 0.68 1vktA9 GLU 4 H 0.02 -0.10 -0.76 -0.55 8.60 7.22 1vktA9 GLU 4 HA 0.01 0.23 0.43 -0.75 4.29 4.21 1vktA9 GLU 4 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 1vktA9 GLU 4 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 1vktA9 GLU 4 HG2 0.02 -0.23 -0.15 -0.04 2.34 1.94 1vktA9 GLU 4 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 1vktA9 GLN 5 H 0.01 -0.08 -0.98 -0.55 8.47 6.88 1vktA9 GLN 5 HA 0.01 0.15 0.28 -0.75 4.36 4.04 1vktA9 GLN 5 HB2 0.01 0.00 -0.51 -0.04 2.15 1.61 1vktA9 GLN 5 HB3 0.01 -0.16 0.11 -0.04 2.02 1.93 1vktA9 GLN 5 HG2 0.00 -0.04 0.09 -0.04 2.40 2.42 1vktA9 GLN 5 HG3 0.01 0.30 0.29 -0.04 2.39 2.94 1vktA9 GLN 5 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1vktA9 GLN 5 HE22 0.00 -0.02 0.02 -0.04 7.69 7.64 1vktA9 SER 6 H 0.01 0.15 0.03 -0.55 8.46 8.11 1vktA9 SER 6 HA 0.00 0.31 0.75 -0.75 4.49 4.80 1vktA9 SER 6 HB2 0.00 -0.12 0.04 -0.04 3.95 3.83 1vktA9 SER 6 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 1vktA9 CYS 7 H 0.01 -0.01 -0.33 -0.55 8.50 7.62 1vktA9 CYS 7 HA 0.01 -0.07 0.25 -0.75 4.58 4.01 1vktA9 CYS 7 HB2 0.01 0.04 -0.40 -0.04 2.97 2.58 1vktA9 CYS 7 HB3 0.00 0.10 0.11 -0.04 2.97 3.13 1vktA9 THR 8 H 0.00 -0.13 -0.73 -0.55 8.28 6.87 1vktA9 THR 8 HA -0.00 0.08 0.23 -0.75 4.39 3.95 1vktA9 THR 8 HB 0.00 -0.09 0.03 -0.04 4.32 4.21 1vktA9 THR 8 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1vktA9 SER 9 H -0.01 0.21 0.18 -0.55 8.46 8.30 1vktA9 SER 9 HA -0.03 0.05 0.44 -0.75 4.49 4.19 1vktA9 SER 9 HB2 -0.04 0.02 0.18 -0.04 3.95 4.07 1vktA9 SER 9 HB3 -0.02 0.08 0.19 -0.04 3.93 4.14 1vktA9 ILE 10 H -0.00 -0.05 -0.78 -0.55 8.25 6.87 1vktA9 ILE 10 HA 0.00 0.19 0.62 -0.75 4.18 4.24 1vktA9 ILE 10 HB -0.00 -0.09 0.11 -0.04 1.89 1.87 1vktA9 ILE 10 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.33 1vktA9 ILE 10 HG13 -0.00 0.03 0.01 -0.04 1.21 1.20 1vktA9 ILE 10 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1vktA9 ILE 10 HD13 -0.00 0.03 0.00 -0.04 0.88 0.86 1vktA9 SER 11 H -0.00 0.10 -0.02 -0.55 8.46 8.00 1vktA9 SER 11 HA -0.00 0.17 0.62 -0.75 4.49 4.52 1vktA9 SER 11 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.04 1vktA9 SER 11 HB3 -0.01 0.05 0.19 -0.04 3.93 4.13 1vktA9 SER 12 H 0.02 0.17 -0.86 -0.55 8.46 7.24 1vktA9 SER 12 HA 0.04 0.11 0.51 -0.75 4.49 4.40 1vktA9 SER 12 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 1vktA9 SER 12 HB3 0.01 0.02 -0.40 -0.04 3.93 3.52 1vktA9 LEU 13 H -0.00 0.23 -0.15 -0.55 8.37 7.91 1vktA9 LEU 13 HA -0.16 0.06 0.56 -0.75 4.35 4.06 1vktA9 LEU 13 HB2 -0.09 -0.03 0.19 -0.04 1.64 1.66 1vktA9 LEU 13 HB3 -0.05 0.01 0.34 -0.04 1.64 1.90 1vktA9 LEU 13 HG 0.01 0.17 0.26 -0.04 1.64 2.04 1vktA9 LEU 13 HD13 0.02 -0.03 -0.35 -0.04 0.93 0.53 1vktA9 LEU 13 HD23 -0.02 -0.05 0.07 -0.04 0.89 0.85 1vktA9 TYR 14 H 0.12 0.07 -0.41 -0.55 8.29 7.52 1vktA9 TYR 14 HA -0.03 0.09 0.34 -0.75 4.56 4.22 1vktA9 TYR 14 HB2 -0.01 0.03 0.07 -0.04 3.06 3.10 1vktA9 TYR 14 HB3 -0.01 0.01 -0.08 -0.04 2.98 2.87 1vktA9 TYR 14 HD2 -0.00 -0.00 -0.05 -0.04 7.15 7.05 1vktA9 TYR 14 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1vktA9 GLN 15 H 0.07 0.23 -0.60 -0.55 8.47 7.62 1vktA9 GLN 15 HA 0.04 0.09 0.43 -0.75 4.36 4.18 1vktA9 GLN 15 HB2 0.08 0.13 0.14 -0.04 2.15 2.46 1vktA9 GLN 15 HB3 0.21 -0.00 -0.07 -0.04 2.02 2.12 1vktA9 GLN 15 HG2 0.12 0.02 0.03 -0.04 2.40 2.53 1vktA9 GLN 15 HG3 0.11 -0.03 -0.02 -0.04 2.39 2.42 1vktA9 GLN 15 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1vktA9 GLN 15 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.71 1vktA9 LEU 16 H -0.20 0.07 -0.22 -0.55 8.37 7.48 1vktA9 LEU 16 HA -1.64 0.00 0.36 -0.75 4.35 2.31 1vktA9 LEU 16 HB2 -0.31 -0.16 0.31 -0.04 1.64 1.44 1vktA9 LEU 16 HB3 -0.22 0.06 0.02 -0.04 1.64 1.46 1vktA9 LEU 16 HG -0.38 -0.02 0.12 -0.04 1.64 1.32 1vktA9 LEU 16 HD13 -0.84 -0.00 0.03 -0.04 0.93 0.08 1vktA9 LEU 16 HD23 -0.15 -0.00 0.05 -0.04 0.89 0.75 1vktA9 GLU 17 H -0.12 0.33 -0.97 -0.55 8.60 7.29 1vktA9 GLU 17 HA -0.05 0.01 0.44 -0.75 4.29 3.94 1vktA9 GLU 17 HB2 -0.22 0.14 0.13 -0.04 2.09 2.09 1vktA9 GLU 17 HB3 -0.15 0.01 0.03 -0.04 1.99 1.84 1vktA9 GLU 17 HG2 -0.10 -0.02 0.09 -0.04 2.34 2.26 1vktA9 GLU 17 HG3 -0.07 -0.03 0.15 -0.04 2.34 2.36 1vktA9 ASN 18 H 0.23 0.45 -0.59 -0.55 8.53 8.07 1vktA9 ASN 18 HA 0.05 0.18 0.87 -0.75 4.76 5.11 1vktA9 ASN 18 HB2 0.13 0.12 0.08 -0.04 2.88 3.17 1vktA9 ASN 18 HB3 0.02 -0.03 0.12 -0.04 2.79 2.87 1vktA9 ASN 18 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1vktA9 ASN 18 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 1vktA9 TYR 19 H 0.34 0.43 -0.14 -0.55 8.29 8.37 1vktA9 TYR 19 HA -0.01 0.17 0.65 -0.75 4.56 4.61 1vktA9 TYR 19 HB2 -0.01 0.16 0.16 -0.04 3.06 3.33 1vktA9 TYR 19 HB3 -0.01 -0.06 0.10 -0.04 2.98 2.98 1vktA9 TYR 19 HD2 -0.01 -0.11 -0.09 -0.04 7.15 6.90 1vktA9 TYR 19 HE2 -0.00 0.01 -0.22 -0.04 6.85 6.60 1vktA9 CYS 20 H 0.10 0.06 -0.28 -0.55 8.50 7.84 1vktA9 CYS 20 HA 0.04 -0.03 0.44 -0.75 4.58 4.29 1vktA9 CYS 20 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 1vktA9 CYS 20 HB3 0.02 -0.04 0.06 -0.04 2.97 2.97 1vktA9 ASN 21 H 0.02 0.12 0.18 -0.55 8.53 8.30 1vktA9 ASN 21 HA 0.00 0.01 0.19 -0.75 4.76 4.21 1vktA9 ASN 21 HB2 0.00 0.23 -0.13 -0.04 2.88 2.94 1vktA9 ASN 21 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1vktA9 ASN 21 HD21 0.01 0.06 -0.27 -0.04 7.03 6.79 1vktA9 ASN 21 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.61