============================================================================= 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 6.393 -3.926 3.189 -99.200 -91.000 TYR 19 0.840 -0.691 1.822 -1.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A2 GLY 1 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 2jv1A2 GLY 1 HA3 -0.05 -0.02 0.16 -0.51 4.01 3.59 2jv1A2 ILE 2 H -0.13 0.19 0.10 -0.55 8.25 7.86 2jv1A2 ILE 2 HA -0.08 0.07 0.28 -0.75 4.18 3.69 2jv1A2 ILE 2 HB -0.28 0.01 0.05 -0.04 1.89 1.63 2jv1A2 ILE 2 HG12 -0.22 -0.02 0.09 -0.04 1.49 1.30 2jv1A2 ILE 2 HG13 -0.14 0.00 -0.08 -0.04 1.21 0.95 2jv1A2 ILE 2 HG23 -0.64 0.03 0.04 -0.04 0.93 0.32 2jv1A2 ILE 2 HD13 -0.39 0.03 -0.01 -0.04 0.88 0.46 2jv1A2 VAL 3 H -0.06 0.09 -0.26 -0.55 8.24 7.46 2jv1A2 VAL 3 HA -0.01 0.07 0.30 -0.75 4.13 3.73 2jv1A2 VAL 3 HB -0.02 0.01 -0.00 -0.04 2.12 2.06 2jv1A2 VAL 3 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2jv1A2 VAL 3 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 2jv1A2 GLU 4 H -0.02 0.33 -0.29 -0.55 8.60 8.08 2jv1A2 GLU 4 HA -0.00 0.06 0.38 -0.75 4.29 3.97 2jv1A2 GLU 4 HB2 -0.01 0.18 0.14 -0.04 2.09 2.36 2jv1A2 GLU 4 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2jv1A2 GLU 4 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2jv1A2 GLU 4 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.23 2jv1A2 GLN 5 H -0.00 0.29 -0.12 -0.55 8.47 8.10 2jv1A2 GLN 5 HA 0.01 0.04 0.34 -0.75 4.36 4.00 2jv1A2 GLN 5 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 2jv1A2 GLN 5 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 2jv1A2 GLN 5 HG2 0.05 0.02 -0.26 -0.04 2.40 2.17 2jv1A2 GLN 5 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 2jv1A2 GLN 5 HE21 0.13 -0.00 -0.07 -0.04 6.97 6.98 2jv1A2 GLN 5 HE22 0.15 -0.01 -0.03 -0.04 7.69 7.76 2jv1A2 CYS 6 H 0.03 0.57 -0.07 -0.55 8.50 8.48 2jv1A2 CYS 6 HA 0.04 -0.02 -0.01 -0.75 4.58 3.84 2jv1A2 CYS 6 HB2 0.04 0.07 -0.02 -0.04 2.97 3.02 2jv1A2 CYS 6 HB3 0.05 -0.04 -0.03 -0.04 2.97 2.91 2jv1A2 CYS 7 H 0.01 0.21 -0.53 -0.55 8.50 7.65 2jv1A2 CYS 7 HA 0.01 0.07 0.69 -0.75 4.58 4.61 2jv1A2 CYS 7 HB2 0.01 -0.01 0.09 -0.04 2.97 3.01 2jv1A2 CYS 7 HB3 0.01 0.04 0.13 -0.04 2.97 3.11 2jv1A2 THR 8 H 0.01 0.45 0.05 -0.55 8.28 8.25 2jv1A2 THR 8 HA 0.01 0.04 0.61 -0.75 4.39 4.29 2jv1A2 THR 8 HB 0.01 0.00 0.15 -0.04 4.32 4.44 2jv1A2 THR 8 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 2jv1A2 SER 9 H 0.02 0.47 -0.00 -0.55 8.46 8.39 2jv1A2 SER 9 HA 0.01 0.10 0.68 -0.75 4.49 4.53 2jv1A2 SER 9 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2jv1A2 SER 9 HB3 0.02 0.13 0.11 -0.04 3.93 4.15 2jv1A2 ILE 10 H 0.02 0.11 0.14 -0.55 8.25 7.97 2jv1A2 ILE 10 HA 0.02 0.29 0.83 -0.75 4.18 4.57 2jv1A2 ILE 10 HB 0.02 0.01 0.04 -0.04 1.89 1.92 2jv1A2 ILE 10 HG12 0.02 -0.03 0.05 -0.04 1.49 1.48 2jv1A2 ILE 10 HG13 0.02 -0.04 -0.08 -0.04 1.21 1.07 2jv1A2 ILE 10 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2jv1A2 ILE 10 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 2jv1A2 CYS 11 H 0.03 0.29 0.21 -0.55 8.50 8.49 2jv1A2 CYS 11 HA 0.04 0.12 0.72 -0.75 4.58 4.70 2jv1A2 CYS 11 HB2 0.06 0.06 0.03 -0.04 2.97 3.08 2jv1A2 CYS 11 HB3 0.06 -0.05 0.05 -0.04 2.97 2.98 2jv1A2 SER 12 H 0.01 0.12 0.18 -0.55 8.46 8.22 2jv1A2 SER 12 HA 0.02 0.28 0.86 -0.75 4.49 4.89 2jv1A2 SER 12 HB2 0.04 -0.04 0.15 -0.04 3.95 4.06 2jv1A2 SER 12 HB3 0.03 0.16 -0.01 -0.04 3.93 4.07 2jv1A2 LEU 13 H 0.02 0.25 0.18 -0.55 8.37 8.28 2jv1A2 LEU 13 HA -0.00 0.13 0.50 -0.75 4.35 4.22 2jv1A2 LEU 13 HB2 0.03 -0.00 0.14 -0.04 1.64 1.77 2jv1A2 LEU 13 HB3 0.02 0.07 0.09 -0.04 1.64 1.77 2jv1A2 LEU 13 HG 0.02 -0.01 0.12 -0.04 1.64 1.73 2jv1A2 LEU 13 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2jv1A2 LEU 13 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2jv1A2 TYR 14 H 0.12 0.08 -0.11 -0.55 8.29 7.82 2jv1A2 TYR 14 HA -0.06 0.14 0.50 -0.75 4.56 4.38 2jv1A2 TYR 14 HB2 -0.04 0.03 0.09 -0.04 3.06 3.10 2jv1A2 TYR 14 HB3 -0.05 -0.03 0.06 -0.04 2.98 2.92 2jv1A2 TYR 14 HD2 -0.04 -0.01 -0.06 -0.04 7.15 6.99 2jv1A2 TYR 14 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 2jv1A2 GLN 15 H -0.02 0.01 -0.32 -0.55 8.47 7.59 2jv1A2 GLN 15 HA -0.40 0.13 0.56 -0.75 4.36 3.90 2jv1A2 GLN 15 HB2 -0.09 -0.12 0.22 -0.04 2.15 2.11 2jv1A2 GLN 15 HB3 -0.27 0.08 0.05 -0.04 2.02 1.85 2jv1A2 GLN 15 HG2 -0.06 0.09 0.04 -0.04 2.40 2.42 2jv1A2 GLN 15 HG3 0.04 -0.07 0.01 -0.04 2.39 2.32 2jv1A2 GLN 15 HE21 0.04 -0.10 0.07 -0.04 6.97 6.93 2jv1A2 GLN 15 HE22 0.03 0.18 0.03 -0.04 7.69 7.89 2jv1A2 LEU 16 H -0.17 0.47 -0.05 -0.55 8.37 8.08 2jv1A2 LEU 16 HA -0.14 0.06 0.49 -0.75 4.35 4.01 2jv1A2 LEU 16 HB2 -0.04 0.08 0.16 -0.04 1.64 1.80 2jv1A2 LEU 16 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 2jv1A2 LEU 16 HG 0.00 0.09 -0.04 -0.04 1.64 1.65 2jv1A2 LEU 16 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jv1A2 LEU 16 HD23 0.15 -0.00 -0.05 -0.04 0.89 0.94 2jv1A2 GLU 17 H -0.17 0.48 -0.18 -0.55 8.60 8.18 2jv1A2 GLU 17 HA -0.09 0.02 0.41 -0.75 4.29 3.89 2jv1A2 GLU 17 HB2 -0.07 0.02 0.12 -0.04 2.09 2.12 2jv1A2 GLU 17 HB3 -0.23 0.06 0.15 -0.04 1.99 1.94 2jv1A2 GLU 17 HG2 -0.12 0.04 -0.06 -0.04 2.34 2.16 2jv1A2 GLU 17 HG3 -0.06 -0.03 0.09 -0.04 2.34 2.30 2jv1A2 ASN 18 H -0.42 0.33 -0.28 -0.55 8.53 7.61 2jv1A2 ASN 18 HA -0.21 0.04 0.47 -0.75 4.76 4.31 2jv1A2 ASN 18 HB2 -0.47 -0.00 0.15 -0.04 2.88 2.52 2jv1A2 ASN 18 HB3 -0.48 0.12 0.14 -0.04 2.79 2.54 2jv1A2 ASN 18 HD21 -0.05 0.01 -0.07 -0.04 7.03 6.88 2jv1A2 ASN 18 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 2jv1A2 TYR 19 H -0.24 0.26 -0.48 -0.55 8.29 7.28 2jv1A2 TYR 19 HA -0.04 0.08 0.62 -0.75 4.56 4.46 2jv1A2 TYR 19 HB2 -0.03 0.13 0.10 -0.04 3.06 3.22 2jv1A2 TYR 19 HB3 -0.02 -0.10 0.12 -0.04 2.98 2.94 2jv1A2 TYR 19 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.02 2jv1A2 TYR 19 HE2 -0.02 -0.05 -0.08 -0.04 6.85 6.67 2jv1A2 CYS 20 H -0.00 0.28 -0.33 -0.55 8.50 7.89 2jv1A2 CYS 20 HA 0.03 -0.04 0.47 -0.75 4.58 4.28 2jv1A2 CYS 20 HB2 -0.02 0.16 0.08 -0.04 2.97 3.14 2jv1A2 CYS 20 HB3 -0.00 -0.12 0.08 -0.04 2.97 2.88 2jv1A2 ASN 21 H 0.01 0.05 0.07 -0.55 8.53 8.12 2jv1A2 ASN 21 HA 0.00 0.00 0.19 -0.75 4.76 4.20 2jv1A2 ASN 21 HB2 -0.00 -0.05 -0.14 -0.04 2.88 2.65 2jv1A2 ASN 21 HB3 0.00 0.19 0.02 -0.04 2.79 2.96 2jv1A2 ASN 21 HD21 0.00 0.05 0.06 -0.04 7.03 7.10 2jv1A2 ASN 21 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70