============================================================================= 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 4.460 -1.516 4.072 -99.200 -91.000 TYR 19 0.840 -3.686 3.116 -0.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A17 GLY 1 HA2 -0.14 0.07 0.17 -0.51 4.01 3.60 2jv1A17 GLY 1 HA3 -0.18 -0.01 0.20 -0.51 4.01 3.50 2jv1A17 ILE 2 H -0.30 0.22 0.10 -0.55 8.25 7.71 2jv1A17 ILE 2 HA -0.02 0.01 0.33 -0.75 4.18 3.75 2jv1A17 ILE 2 HB -0.02 0.00 0.03 -0.04 1.89 1.86 2jv1A17 ILE 2 HG12 -0.22 -0.00 0.10 -0.04 1.49 1.32 2jv1A17 ILE 2 HG13 -0.09 0.01 -0.08 -0.04 1.21 1.02 2jv1A17 ILE 2 HG23 -0.03 0.02 0.00 -0.04 0.93 0.89 2jv1A17 ILE 2 HD13 -0.04 0.03 -0.01 -0.04 0.88 0.82 2jv1A17 VAL 3 H -0.09 0.10 -0.26 -0.55 8.24 7.45 2jv1A17 VAL 3 HA -0.03 0.08 0.31 -0.75 4.13 3.74 2jv1A17 VAL 3 HB -0.05 0.01 0.01 -0.04 2.12 2.06 2jv1A17 VAL 3 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.85 2jv1A17 VAL 3 HG23 -0.05 -0.00 0.00 -0.04 0.95 0.86 2jv1A17 GLU 4 H -0.03 0.30 -0.32 -0.55 8.60 8.00 2jv1A17 GLU 4 HA -0.01 0.12 0.75 -0.75 4.29 4.39 2jv1A17 GLU 4 HB2 -0.01 0.18 0.15 -0.04 2.09 2.37 2jv1A17 GLU 4 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 2jv1A17 GLU 4 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.15 2jv1A17 GLU 4 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2jv1A17 GLN 5 H -0.01 0.54 0.06 -0.55 8.47 8.52 2jv1A17 GLN 5 HA 0.01 0.04 0.11 -0.75 4.36 3.77 2jv1A17 GLN 5 HB2 0.03 0.10 0.01 -0.04 2.15 2.24 2jv1A17 GLN 5 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 2jv1A17 GLN 5 HG2 0.03 0.01 -0.02 -0.04 2.40 2.37 2jv1A17 GLN 5 HG3 0.05 -0.01 -0.05 -0.04 2.39 2.35 2jv1A17 GLN 5 HE21 0.03 -0.07 -0.13 -0.04 6.97 6.76 2jv1A17 GLN 5 HE22 0.03 0.34 -0.16 -0.04 7.69 7.86 2jv1A17 CYS 6 H 0.00 0.56 -0.06 -0.55 8.50 8.46 2jv1A17 CYS 6 HA 0.02 0.02 0.26 -0.75 4.58 4.12 2jv1A17 CYS 6 HB2 0.00 0.16 0.01 -0.04 2.97 3.11 2jv1A17 CYS 6 HB3 0.01 -0.01 0.00 -0.04 2.97 2.93 2jv1A17 CYS 7 H 0.00 0.15 -0.45 -0.55 8.50 7.65 2jv1A17 CYS 7 HA 0.00 0.11 0.70 -0.75 4.58 4.64 2jv1A17 CYS 7 HB2 -0.01 -0.07 0.02 -0.04 2.97 2.87 2jv1A17 CYS 7 HB3 -0.00 0.16 0.13 -0.04 2.97 3.22 2jv1A17 THR 8 H 0.00 0.55 0.09 -0.55 8.28 8.38 2jv1A17 THR 8 HA 0.00 0.08 0.70 -0.75 4.39 4.42 2jv1A17 THR 8 HB 0.00 -0.07 0.11 -0.04 4.32 4.33 2jv1A17 THR 8 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2jv1A17 SER 9 H 0.01 0.29 -0.14 -0.55 8.46 8.06 2jv1A17 SER 9 HA 0.01 0.07 0.48 -0.75 4.49 4.30 2jv1A17 SER 9 HB2 0.01 -0.13 0.17 -0.04 3.95 3.97 2jv1A17 SER 9 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 2jv1A17 ILE 10 H 0.01 0.08 0.13 -0.55 8.25 7.93 2jv1A17 ILE 10 HA 0.02 0.20 0.83 -0.75 4.18 4.47 2jv1A17 ILE 10 HB 0.01 0.01 0.06 -0.04 1.89 1.93 2jv1A17 ILE 10 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 2jv1A17 ILE 10 HG13 0.01 0.05 0.10 -0.04 1.21 1.33 2jv1A17 ILE 10 HG23 0.02 -0.02 0.02 -0.04 0.93 0.90 2jv1A17 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2jv1A17 CYS 11 H 0.02 0.25 0.20 -0.55 8.50 8.43 2jv1A17 CYS 11 HA 0.04 0.13 0.76 -0.75 4.58 4.76 2jv1A17 CYS 11 HB2 0.05 -0.09 0.03 -0.04 2.97 2.92 2jv1A17 CYS 11 HB3 0.03 0.11 -0.37 -0.04 2.97 2.70 2jv1A17 SER 12 H 0.07 0.13 0.16 -0.55 8.46 8.27 2jv1A17 SER 12 HA 0.05 0.25 0.77 -0.75 4.49 4.80 2jv1A17 SER 12 HB2 0.13 -0.07 0.07 -0.04 3.95 4.04 2jv1A17 SER 12 HB3 0.08 -0.05 0.13 -0.04 3.93 4.05 2jv1A17 LEU 13 H 0.06 0.24 0.19 -0.55 8.37 8.31 2jv1A17 LEU 13 HA 0.04 0.12 0.49 -0.75 4.35 4.24 2jv1A17 LEU 13 HB2 0.06 0.00 0.13 -0.04 1.64 1.79 2jv1A17 LEU 13 HB3 0.04 0.07 0.10 -0.04 1.64 1.81 2jv1A17 LEU 13 HG 0.03 -0.01 0.14 -0.04 1.64 1.76 2jv1A17 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2jv1A17 LEU 13 HD23 0.03 0.02 0.00 -0.04 0.89 0.89 2jv1A17 TYR 14 H 0.17 0.09 -0.14 -0.55 8.29 7.85 2jv1A17 TYR 14 HA -0.01 0.12 0.44 -0.75 4.56 4.36 2jv1A17 TYR 14 HB2 -0.00 0.03 0.08 -0.04 3.06 3.13 2jv1A17 TYR 14 HB3 -0.00 -0.04 0.04 -0.04 2.98 2.93 2jv1A17 TYR 14 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 2jv1A17 TYR 14 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 2jv1A17 GLN 15 H 0.09 0.18 -0.41 -0.55 8.47 7.78 2jv1A17 GLN 15 HA -0.11 0.12 0.55 -0.75 4.36 4.17 2jv1A17 GLN 15 HB2 0.06 0.09 0.15 -0.04 2.15 2.42 2jv1A17 GLN 15 HB3 0.08 0.03 0.03 -0.04 2.02 2.12 2jv1A17 GLN 15 HG2 0.13 -0.08 0.03 -0.04 2.40 2.44 2jv1A17 GLN 15 HG3 0.08 -0.01 0.09 -0.04 2.39 2.50 2jv1A17 GLN 15 HE21 0.07 0.01 -0.01 -0.04 6.97 7.00 2jv1A17 GLN 15 HE22 0.06 0.04 -0.01 -0.04 7.69 7.74 2jv1A17 LEU 16 H 0.03 0.31 -0.09 -0.55 8.37 8.08 2jv1A17 LEU 16 HA 0.10 0.05 0.56 -0.75 4.35 4.31 2jv1A17 LEU 16 HB2 0.03 0.10 0.19 -0.04 1.64 1.92 2jv1A17 LEU 16 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 2jv1A17 LEU 16 HG 0.04 0.07 -0.04 -0.04 1.64 1.67 2jv1A17 LEU 16 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 2jv1A17 LEU 16 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 2jv1A17 GLU 17 H -0.03 0.56 -0.07 -0.55 8.60 8.51 2jv1A17 GLU 17 HA -0.02 0.01 0.30 -0.75 4.29 3.82 2jv1A17 GLU 17 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2jv1A17 GLU 17 HB3 -0.12 0.04 0.10 -0.04 1.99 1.98 2jv1A17 GLU 17 HG2 -0.06 0.05 -0.07 -0.04 2.34 2.22 2jv1A17 GLU 17 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2jv1A17 ASN 18 H -0.27 0.27 -0.39 -0.55 8.53 7.60 2jv1A17 ASN 18 HA -0.37 0.02 0.33 -0.75 4.76 3.99 2jv1A17 ASN 18 HB2 -0.53 0.05 0.17 -0.04 2.88 2.53 2jv1A17 ASN 18 HB3 -0.59 0.13 0.09 -0.04 2.79 2.38 2jv1A17 ASN 18 HD21 -2.10 0.01 -0.14 -0.04 7.03 4.75 2jv1A17 ASN 18 HD22 -0.63 -0.04 -0.05 -0.04 7.74 6.98 2jv1A17 TYR 19 H -0.06 0.25 -0.40 -0.55 8.29 7.53 2jv1A17 TYR 19 HA -0.04 0.11 0.61 -0.75 4.56 4.49 2jv1A17 TYR 19 HB2 -0.04 0.09 0.07 -0.04 3.06 3.14 2jv1A17 TYR 19 HB3 -0.03 -0.05 0.14 -0.04 2.98 3.00 2jv1A17 TYR 19 HD2 -0.04 0.10 0.06 -0.04 7.15 7.24 2jv1A17 TYR 19 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79 2jv1A17 CYS 20 H -0.02 0.42 -0.24 -0.55 8.50 8.11 2jv1A17 CYS 20 HA 0.03 0.04 0.67 -0.75 4.58 4.56 2jv1A17 CYS 20 HB2 -0.01 0.18 0.12 -0.04 2.97 3.21 2jv1A17 CYS 20 HB3 0.00 -0.12 0.09 -0.04 2.97 2.91 2jv1A17 ASN 21 H 0.00 0.04 0.06 -0.55 8.53 8.09 2jv1A17 ASN 21 HA -0.01 0.19 0.49 -0.75 4.76 4.68 2jv1A17 ASN 21 HB2 0.00 0.13 -0.23 -0.04 2.88 2.74 2jv1A17 ASN 21 HB3 0.00 -0.02 0.00 -0.04 2.79 2.74 2jv1A17 ASN 21 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2jv1A17 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71