============================================================================= 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 10.092 -2.938 6.097 -99.200 -91.000 TYR 19 0.840 -1.342 -3.176 5.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vktA2 GLY 1 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1vktA2 GLY 1 HA3 0.02 -0.03 0.12 -0.51 4.01 3.61 1vktA2 ILE 2 H 0.03 0.23 0.06 -0.55 8.25 8.03 1vktA2 ILE 2 HA 0.07 0.11 0.54 -0.75 4.18 4.15 1vktA2 ILE 2 HB 0.05 -0.10 0.10 -0.04 1.89 1.90 1vktA2 ILE 2 HG12 0.03 -0.05 -0.30 -0.04 1.49 1.14 1vktA2 ILE 2 HG13 0.03 0.04 -0.18 -0.04 1.21 1.06 1vktA2 ILE 2 HG23 0.10 0.05 -0.04 -0.04 0.93 0.99 1vktA2 ILE 2 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 1vktA2 VAL 3 H 0.03 0.15 0.07 -0.55 8.24 7.94 1vktA2 VAL 3 HA 0.01 -0.09 0.35 -0.75 4.13 3.65 1vktA2 VAL 3 HB 0.01 -0.11 -0.06 -0.04 2.12 1.92 1vktA2 VAL 3 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 1vktA2 VAL 3 HG23 0.02 0.04 0.06 -0.04 0.95 1.02 1vktA2 GLU 4 H 0.01 -0.04 0.19 -0.55 8.60 8.22 1vktA2 GLU 4 HA 0.01 0.17 0.61 -0.75 4.29 4.33 1vktA2 GLU 4 HB2 0.01 0.14 -0.26 -0.04 2.09 1.93 1vktA2 GLU 4 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1vktA2 GLU 4 HG2 0.01 -0.01 0.18 -0.04 2.34 2.48 1vktA2 GLU 4 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1vktA2 GLN 5 H 0.01 -0.11 0.03 -0.55 8.47 7.85 1vktA2 GLN 5 HA 0.00 0.30 0.78 -0.75 4.36 4.69 1vktA2 GLN 5 HB2 0.00 0.15 -0.14 -0.04 2.15 2.12 1vktA2 GLN 5 HB3 0.00 -0.17 0.18 -0.04 2.02 1.99 1vktA2 GLN 5 HG2 0.00 -0.10 0.11 -0.04 2.40 2.37 1vktA2 GLN 5 HG3 0.00 0.10 0.08 -0.04 2.39 2.54 1vktA2 GLN 5 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 1vktA2 GLN 5 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1vktA2 SER 6 H 0.00 0.16 0.12 -0.55 8.46 8.19 1vktA2 SER 6 HA 0.00 0.23 0.59 -0.75 4.49 4.56 1vktA2 SER 6 HB2 -0.00 -0.05 0.20 -0.04 3.95 4.06 1vktA2 SER 6 HB3 -0.00 0.10 0.17 -0.04 3.93 4.15 1vktA2 CYS 7 H 0.00 0.38 -0.68 -0.55 8.50 7.65 1vktA2 CYS 7 HA 0.00 -0.02 0.21 -0.75 4.58 4.02 1vktA2 CYS 7 HB2 0.00 -0.03 -0.26 -0.04 2.97 2.64 1vktA2 CYS 7 HB3 -0.00 0.20 -0.07 -0.04 2.97 3.06 1vktA2 THR 8 H -0.00 -0.27 -1.11 -0.55 8.28 6.34 1vktA2 THR 8 HA -0.00 0.04 0.20 -0.75 4.39 3.87 1vktA2 THR 8 HB -0.01 -0.07 0.08 -0.04 4.32 4.27 1vktA2 THR 8 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 1vktA2 SER 9 H -0.02 0.04 0.01 -0.55 8.46 7.94 1vktA2 SER 9 HA -0.03 -0.03 0.24 -0.75 4.49 3.91 1vktA2 SER 9 HB2 -0.02 0.14 -0.07 -0.04 3.95 3.96 1vktA2 SER 9 HB3 -0.01 0.15 0.42 -0.04 3.93 4.45 1vktA2 ILE 10 H -0.01 -0.04 -0.30 -0.55 8.25 7.35 1vktA2 ILE 10 HA -0.01 0.26 0.74 -0.75 4.18 4.42 1vktA2 ILE 10 HB -0.01 -0.11 0.14 -0.04 1.89 1.87 1vktA2 ILE 10 HG12 -0.01 -0.16 -0.07 -0.04 1.49 1.21 1vktA2 ILE 10 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.20 1vktA2 ILE 10 HG23 -0.01 0.03 0.01 -0.04 0.93 0.92 1vktA2 ILE 10 HD13 -0.01 0.07 -0.36 -0.04 0.88 0.54 1vktA2 SER 11 H -0.01 0.13 0.02 -0.55 8.46 8.06 1vktA2 SER 11 HA -0.00 0.18 0.72 -0.75 4.49 4.64 1vktA2 SER 11 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 1vktA2 SER 11 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 1vktA2 SER 12 H -0.00 0.22 -0.38 -0.55 8.46 7.75 1vktA2 SER 12 HA 0.00 0.18 0.47 -0.75 4.49 4.39 1vktA2 SER 12 HB2 -0.06 0.07 -0.03 -0.04 3.95 3.90 1vktA2 SER 12 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.88 1vktA2 LEU 13 H -0.01 0.13 0.03 -0.55 8.37 7.98 1vktA2 LEU 13 HA -0.08 0.12 0.42 -0.75 4.35 4.06 1vktA2 LEU 13 HB2 0.01 0.02 0.19 -0.04 1.64 1.82 1vktA2 LEU 13 HB3 0.02 0.06 0.00 -0.04 1.64 1.67 1vktA2 LEU 13 HG -0.02 0.01 0.08 -0.04 1.64 1.66 1vktA2 LEU 13 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 1vktA2 LEU 13 HD23 -0.01 0.02 0.13 -0.04 0.89 1.00 1vktA2 TYR 14 H 0.12 0.07 -0.22 -0.55 8.29 7.71 1vktA2 TYR 14 HA -0.02 0.12 0.34 -0.75 4.56 4.24 1vktA2 TYR 14 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.03 1vktA2 TYR 14 HB3 -0.02 0.04 -0.11 -0.04 2.98 2.85 1vktA2 TYR 14 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 1vktA2 TYR 14 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1vktA2 GLN 15 H 0.02 0.04 -0.68 -0.55 8.47 7.30 1vktA2 GLN 15 HA -0.04 0.10 0.51 -0.75 4.36 4.18 1vktA2 GLN 15 HB2 -0.05 0.07 0.15 -0.04 2.15 2.28 1vktA2 GLN 15 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1vktA2 GLN 15 HG2 0.05 -0.08 -0.09 -0.04 2.40 2.23 1vktA2 GLN 15 HG3 0.03 0.01 0.00 -0.04 2.39 2.40 1vktA2 GLN 15 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1vktA2 GLN 15 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 1vktA2 LEU 16 H -0.20 0.31 -0.19 -0.55 8.37 7.74 1vktA2 LEU 16 HA -1.51 0.08 0.46 -0.75 4.35 2.62 1vktA2 LEU 16 HB2 -0.21 0.02 0.19 -0.04 1.64 1.60 1vktA2 LEU 16 HB3 -0.22 -0.01 0.10 -0.04 1.64 1.47 1vktA2 LEU 16 HG -1.01 0.03 -0.01 -0.04 1.64 0.60 1vktA2 LEU 16 HD13 -0.21 0.04 -0.15 -0.04 0.93 0.56 1vktA2 LEU 16 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.71 1vktA2 GLU 17 H -0.10 0.25 -0.89 -0.55 8.60 7.31 1vktA2 GLU 17 HA -0.01 0.06 0.47 -0.75 4.29 4.05 1vktA2 GLU 17 HB2 -0.08 -0.06 0.10 -0.04 2.09 2.02 1vktA2 GLU 17 HB3 -0.11 -0.00 0.13 -0.04 1.99 1.96 1vktA2 GLU 17 HG2 -0.20 0.16 0.12 -0.04 2.34 2.38 1vktA2 GLU 17 HG3 -0.13 -0.05 -0.30 -0.04 2.34 1.82 1vktA2 ASN 18 H 0.13 0.37 -0.37 -0.55 8.53 8.12 1vktA2 ASN 18 HA 0.04 0.15 0.68 -0.75 4.76 4.88 1vktA2 ASN 18 HB2 0.05 -0.02 0.10 -0.04 2.88 2.96 1vktA2 ASN 18 HB3 0.13 0.05 0.07 -0.04 2.79 2.99 1vktA2 ASN 18 HD21 -0.06 0.01 0.08 -0.04 7.03 7.03 1vktA2 ASN 18 HD22 -0.03 -0.04 0.06 -0.04 7.74 7.69 1vktA2 TYR 19 H 0.30 0.32 -0.92 -0.55 8.29 7.44 1vktA2 TYR 19 HA -0.02 0.13 0.73 -0.75 4.56 4.66 1vktA2 TYR 19 HB2 -0.01 0.33 0.15 -0.04 3.06 3.49 1vktA2 TYR 19 HB3 -0.01 -0.08 0.17 -0.04 2.98 3.03 1vktA2 TYR 19 HD2 -0.02 -0.16 -0.16 -0.04 7.15 6.77 1vktA2 TYR 19 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1vktA2 CYS 20 H 0.08 0.25 -0.32 -0.55 8.50 7.96 1vktA2 CYS 20 HA 0.04 0.13 0.82 -0.75 4.58 4.82 1vktA2 CYS 20 HB2 0.03 0.06 -0.01 -0.04 2.97 3.01 1vktA2 CYS 20 HB3 0.03 -0.05 0.07 -0.04 2.97 2.98 1vktA2 ASN 21 H 0.01 0.11 0.04 -0.55 8.53 8.14 1vktA2 ASN 21 HA -0.00 0.12 0.19 -0.75 4.76 4.31 1vktA2 ASN 21 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 1vktA2 ASN 21 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 1vktA2 ASN 21 HD21 0.01 -0.00 0.08 -0.04 7.03 7.07 1vktA2 ASN 21 HD22 0.01 0.01 0.03 -0.04 7.74 7.74