============================================================================= 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 10.749 -2.175 6.134 -99.200 -91.000 TYR 19 0.840 -1.034 -2.899 4.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vktA1 GLY 1 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 1vktA1 GLY 1 HA3 0.02 -0.03 0.16 -0.51 4.01 3.65 1vktA1 ILE 2 H 0.03 0.23 0.06 -0.55 8.25 8.02 1vktA1 ILE 2 HA 0.04 0.03 0.65 -0.75 4.18 4.14 1vktA1 ILE 2 HB 0.08 0.04 -0.33 -0.04 1.89 1.64 1vktA1 ILE 2 HG12 0.08 -0.06 -0.05 -0.04 1.49 1.42 1vktA1 ILE 2 HG13 0.04 -0.10 0.13 -0.04 1.21 1.24 1vktA1 ILE 2 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 1vktA1 ILE 2 HD13 0.08 0.02 -0.01 -0.04 0.88 0.94 1vktA1 VAL 3 H 0.03 0.04 0.06 -0.55 8.24 7.82 1vktA1 VAL 3 HA 0.02 -0.16 0.25 -0.75 4.13 3.49 1vktA1 VAL 3 HB 0.05 0.01 -0.50 -0.04 2.12 1.64 1vktA1 VAL 3 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.94 1vktA1 VAL 3 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 1vktA1 GLU 4 H 0.02 0.13 0.09 -0.55 8.60 8.30 1vktA1 GLU 4 HA 0.01 0.06 0.33 -0.75 4.29 3.93 1vktA1 GLU 4 HB2 0.02 -0.00 -0.32 -0.04 2.09 1.74 1vktA1 GLU 4 HB3 0.01 0.18 0.28 -0.04 1.99 2.42 1vktA1 GLU 4 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1vktA1 GLU 4 HG3 0.01 -0.03 0.10 -0.04 2.34 2.37 1vktA1 GLN 5 H 0.01 -0.17 -0.65 -0.55 8.47 7.12 1vktA1 GLN 5 HA 0.01 0.33 0.93 -0.75 4.36 4.87 1vktA1 GLN 5 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1vktA1 GLN 5 HB3 0.01 0.11 0.01 -0.04 2.02 2.11 1vktA1 GLN 5 HG2 0.01 0.12 -0.09 -0.04 2.40 2.40 1vktA1 GLN 5 HG3 0.01 0.14 -0.31 -0.04 2.39 2.19 1vktA1 GLN 5 HE21 0.01 0.14 -0.02 -0.04 6.97 7.06 1vktA1 GLN 5 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 1vktA1 SER 6 H 0.01 0.08 0.08 -0.55 8.46 8.07 1vktA1 SER 6 HA 0.00 0.34 0.83 -0.75 4.49 4.91 1vktA1 SER 6 HB2 0.00 -0.11 0.14 -0.04 3.95 3.93 1vktA1 SER 6 HB3 0.00 0.12 0.15 -0.04 3.93 4.16 1vktA1 CYS 7 H 0.01 -0.02 -0.30 -0.55 8.50 7.63 1vktA1 CYS 7 HA 0.01 -0.06 0.29 -0.75 4.58 4.06 1vktA1 CYS 7 HB2 0.00 -0.05 -0.65 -0.04 2.97 2.23 1vktA1 CYS 7 HB3 -0.00 0.27 0.06 -0.04 2.97 3.26 1vktA1 THR 8 H 0.00 -0.22 -1.33 -0.55 8.28 6.18 1vktA1 THR 8 HA -0.00 0.02 0.24 -0.75 4.39 3.90 1vktA1 THR 8 HB 0.00 0.02 0.00 -0.04 4.32 4.30 1vktA1 THR 8 HG23 -0.00 0.05 -0.39 -0.04 1.22 0.84 1vktA1 SER 9 H -0.03 0.05 0.12 -0.55 8.46 8.06 1vktA1 SER 9 HA -0.06 -0.04 0.32 -0.75 4.49 3.96 1vktA1 SER 9 HB2 -0.02 0.18 -0.38 -0.04 3.95 3.68 1vktA1 SER 9 HB3 -0.02 0.07 0.21 -0.04 3.93 4.14 1vktA1 ILE 10 H -0.02 -0.13 -0.54 -0.55 8.25 7.01 1vktA1 ILE 10 HA -0.01 0.31 0.98 -0.75 4.18 4.71 1vktA1 ILE 10 HB -0.01 -0.17 0.08 -0.04 1.89 1.76 1vktA1 ILE 10 HG12 -0.01 0.26 -0.38 -0.04 1.49 1.32 1vktA1 ILE 10 HG13 -0.01 -0.00 -0.06 -0.04 1.21 1.10 1vktA1 ILE 10 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1vktA1 ILE 10 HD13 -0.01 0.06 -0.11 -0.04 0.88 0.78 1vktA1 SER 11 H -0.00 0.13 0.03 -0.55 8.46 8.06 1vktA1 SER 11 HA 0.00 0.25 0.89 -0.75 4.49 4.88 1vktA1 SER 11 HB2 -0.00 0.06 0.23 -0.04 3.95 4.19 1vktA1 SER 11 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 1vktA1 SER 12 H 0.00 0.02 -0.36 -0.55 8.46 7.58 1vktA1 SER 12 HA 0.04 0.21 0.50 -0.75 4.49 4.49 1vktA1 SER 12 HB2 0.02 0.11 0.16 -0.04 3.95 4.21 1vktA1 SER 12 HB3 0.01 0.08 -0.33 -0.04 3.93 3.65 1vktA1 LEU 13 H 0.00 0.14 0.00 -0.55 8.37 7.97 1vktA1 LEU 13 HA -0.13 0.12 0.70 -0.75 4.35 4.28 1vktA1 LEU 13 HB2 -0.06 0.08 0.03 -0.04 1.64 1.65 1vktA1 LEU 13 HB3 -0.09 0.06 0.06 -0.04 1.64 1.63 1vktA1 LEU 13 HG -0.02 0.11 -0.01 -0.04 1.64 1.69 1vktA1 LEU 13 HD13 -0.02 0.14 -0.20 -0.04 0.93 0.81 1vktA1 LEU 13 HD23 0.04 0.01 -0.04 -0.04 0.89 0.87 1vktA1 TYR 14 H 0.13 0.05 -0.30 -0.55 8.29 7.62 1vktA1 TYR 14 HA -0.01 0.12 0.30 -0.75 4.56 4.22 1vktA1 TYR 14 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 1vktA1 TYR 14 HB3 -0.00 0.04 -0.08 -0.04 2.98 2.90 1vktA1 TYR 14 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 1vktA1 TYR 14 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1vktA1 GLN 15 H 0.07 0.04 -0.93 -0.55 8.47 7.10 1vktA1 GLN 15 HA 0.06 0.13 0.47 -0.75 4.36 4.26 1vktA1 GLN 15 HB2 0.06 0.01 0.16 -0.04 2.15 2.34 1vktA1 GLN 15 HB3 0.08 0.00 -0.01 -0.04 2.02 2.06 1vktA1 GLN 15 HG2 0.09 0.02 0.02 -0.04 2.40 2.48 1vktA1 GLN 15 HG3 0.12 0.02 0.03 -0.04 2.39 2.52 1vktA1 GLN 15 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 1vktA1 GLN 15 HE22 0.13 0.01 -0.08 -0.04 7.69 7.72 1vktA1 LEU 16 H -0.12 -0.03 -0.00 -0.55 8.37 7.67 1vktA1 LEU 16 HA -1.18 0.04 0.39 -0.75 4.35 2.84 1vktA1 LEU 16 HB2 -0.34 -0.11 0.21 -0.04 1.64 1.36 1vktA1 LEU 16 HB3 -0.19 0.09 0.15 -0.04 1.64 1.66 1vktA1 LEU 16 HG -0.31 -0.01 0.14 -0.04 1.64 1.42 1vktA1 LEU 16 HD13 -1.02 0.00 0.04 -0.04 0.93 -0.09 1vktA1 LEU 16 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.72 1vktA1 GLU 17 H -0.08 0.29 -1.07 -0.55 8.60 7.19 1vktA1 GLU 17 HA -0.05 -0.01 0.40 -0.75 4.29 3.88 1vktA1 GLU 17 HB2 -0.26 0.22 0.11 -0.04 2.09 2.12 1vktA1 GLU 17 HB3 -0.17 0.00 -0.01 -0.04 1.99 1.78 1vktA1 GLU 17 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 1vktA1 GLU 17 HG3 -0.21 -0.05 0.03 -0.04 2.34 2.07 1vktA1 ASN 18 H 0.20 0.40 -0.57 -0.55 8.53 8.01 1vktA1 ASN 18 HA 0.04 0.20 0.83 -0.75 4.76 5.07 1vktA1 ASN 18 HB2 0.06 0.02 0.04 -0.04 2.88 2.96 1vktA1 ASN 18 HB3 0.04 -0.02 0.06 -0.04 2.79 2.83 1vktA1 ASN 18 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.98 1vktA1 ASN 18 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1vktA1 TYR 19 H 0.34 0.36 -0.19 -0.55 8.29 8.25 1vktA1 TYR 19 HA -0.01 0.13 0.71 -0.75 4.56 4.63 1vktA1 TYR 19 HB2 -0.01 0.12 0.18 -0.04 3.06 3.31 1vktA1 TYR 19 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1vktA1 TYR 19 HD2 -0.01 -0.08 -0.07 -0.04 7.15 6.94 1vktA1 TYR 19 HE2 -0.00 0.03 -0.18 -0.04 6.85 6.66 1vktA1 CYS 20 H 0.11 0.04 -0.08 -0.55 8.50 8.02 1vktA1 CYS 20 HA 0.05 -0.03 0.30 -0.75 4.58 4.14 1vktA1 CYS 20 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 1vktA1 CYS 20 HB3 0.02 -0.05 0.09 -0.04 2.97 3.00 1vktA1 ASN 21 H 0.01 0.01 0.05 -0.55 8.53 8.06 1vktA1 ASN 21 HA 0.00 0.09 0.16 -0.75 4.76 4.26 1vktA1 ASN 21 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 1vktA1 ASN 21 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 1vktA1 ASN 21 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1vktA1 ASN 21 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74