============================================================================= 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 5.029 -2.496 4.182 -99.200 -91.000 TYR 19 0.840 -3.262 2.957 -0.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A5 GLY 1 HA2 0.01 -0.03 0.21 -0.51 4.01 3.69 2jv1A5 GLY 1 HA3 -0.01 -0.01 0.20 -0.51 4.01 3.68 2jv1A5 ILE 2 H -0.25 0.20 0.09 -0.55 8.25 7.74 2jv1A5 ILE 2 HA -0.27 0.09 0.28 -0.75 4.18 3.52 2jv1A5 ILE 2 HB -1.75 0.08 0.09 -0.04 1.89 0.27 2jv1A5 ILE 2 HG12 -0.57 0.08 -0.05 -0.04 1.49 0.91 2jv1A5 ILE 2 HG13 -0.29 -0.02 -0.12 -0.04 1.21 0.74 2jv1A5 ILE 2 HG23 -0.44 0.02 0.02 -0.04 0.93 0.49 2jv1A5 ILE 2 HD13 -0.23 -0.01 -0.06 -0.04 0.88 0.53 2jv1A5 VAL 3 H -0.14 0.10 -0.12 -0.55 8.24 7.53 2jv1A5 VAL 3 HA -0.08 0.11 0.23 -0.75 4.13 3.63 2jv1A5 VAL 3 HB -0.05 -0.02 0.04 -0.04 2.12 2.05 2jv1A5 VAL 3 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 2jv1A5 VAL 3 HG23 -0.06 0.01 0.01 -0.04 0.95 0.87 2jv1A5 GLU 4 H -0.05 0.07 -0.28 -0.55 8.60 7.79 2jv1A5 GLU 4 HA -0.03 0.10 0.55 -0.75 4.29 4.15 2jv1A5 GLU 4 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 2jv1A5 GLU 4 HB3 -0.02 0.03 0.00 -0.04 1.99 1.96 2jv1A5 GLU 4 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.17 2jv1A5 GLU 4 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 2jv1A5 GLN 5 H -0.05 0.49 -0.12 -0.55 8.47 8.24 2jv1A5 GLN 5 HA -0.02 0.01 0.30 -0.75 4.36 3.89 2jv1A5 GLN 5 HB2 -0.03 0.11 0.07 -0.04 2.15 2.25 2jv1A5 GLN 5 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 2jv1A5 GLN 5 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.29 2jv1A5 GLN 5 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.32 2jv1A5 GLN 5 HE21 -0.00 0.57 0.17 -0.04 6.97 7.67 2jv1A5 GLN 5 HE22 0.01 -0.21 0.09 -0.04 7.69 7.54 2jv1A5 CYS 6 H -0.07 0.63 -0.11 -0.55 8.50 8.40 2jv1A5 CYS 6 HA -0.03 -0.09 -0.02 -0.75 4.58 3.69 2jv1A5 CYS 6 HB2 -0.06 0.09 0.00 -0.04 2.97 2.96 2jv1A5 CYS 6 HB3 -0.04 -0.02 -0.06 -0.04 2.97 2.81 2jv1A5 CYS 7 H -0.03 0.14 -0.64 -0.55 8.50 7.42 2jv1A5 CYS 7 HA -0.02 0.11 0.64 -0.75 4.58 4.56 2jv1A5 CYS 7 HB2 -0.03 -0.02 0.02 -0.04 2.97 2.90 2jv1A5 CYS 7 HB3 -0.02 0.03 0.14 -0.04 2.97 3.08 2jv1A5 THR 8 H -0.02 0.53 0.13 -0.55 8.28 8.37 2jv1A5 THR 8 HA -0.01 0.06 0.67 -0.75 4.39 4.36 2jv1A5 THR 8 HB -0.01 -0.06 0.10 -0.04 4.32 4.31 2jv1A5 THR 8 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2jv1A5 SER 9 H -0.01 0.32 -0.12 -0.55 8.46 8.11 2jv1A5 SER 9 HA -0.00 0.09 0.51 -0.75 4.49 4.34 2jv1A5 SER 9 HB2 -0.00 -0.08 0.19 -0.04 3.95 4.02 2jv1A5 SER 9 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 2jv1A5 ILE 10 H -0.00 0.13 0.16 -0.55 8.25 7.98 2jv1A5 ILE 10 HA -0.01 0.30 0.80 -0.75 4.18 4.52 2jv1A5 ILE 10 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 2jv1A5 ILE 10 HG12 0.00 -0.03 0.02 -0.04 1.49 1.45 2jv1A5 ILE 10 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.97 2jv1A5 ILE 10 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 2jv1A5 ILE 10 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.79 2jv1A5 CYS 11 H -0.00 0.29 0.19 -0.55 8.50 8.43 2jv1A5 CYS 11 HA 0.01 0.09 0.58 -0.75 4.58 4.51 2jv1A5 CYS 11 HB2 -0.01 -0.07 0.07 -0.04 2.97 2.92 2jv1A5 CYS 11 HB3 -0.03 0.08 -0.22 -0.04 2.97 2.77 2jv1A5 SER 12 H 0.04 0.13 0.15 -0.55 8.46 8.23 2jv1A5 SER 12 HA 0.04 0.25 0.74 -0.75 4.49 4.76 2jv1A5 SER 12 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 2jv1A5 SER 12 HB3 0.06 0.14 0.06 -0.04 3.93 4.15 2jv1A5 LEU 13 H 0.05 0.23 0.19 -0.55 8.37 8.30 2jv1A5 LEU 13 HA 0.04 0.13 0.51 -0.75 4.35 4.27 2jv1A5 LEU 13 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 2jv1A5 LEU 13 HB3 0.05 0.06 0.08 -0.04 1.64 1.79 2jv1A5 LEU 13 HG 0.03 -0.01 0.13 -0.04 1.64 1.74 2jv1A5 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2jv1A5 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 2jv1A5 TYR 14 H 0.17 0.07 -0.12 -0.55 8.29 7.87 2jv1A5 TYR 14 HA 0.02 0.14 0.50 -0.75 4.56 4.46 2jv1A5 TYR 14 HB2 0.01 0.04 0.09 -0.04 3.06 3.15 2jv1A5 TYR 14 HB3 0.02 -0.03 0.06 -0.04 2.98 2.98 2jv1A5 TYR 14 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 2jv1A5 TYR 14 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 2jv1A5 GLN 15 H 0.10 0.03 -0.34 -0.55 8.47 7.71 2jv1A5 GLN 15 HA -0.02 0.12 0.58 -0.75 4.36 4.29 2jv1A5 GLN 15 HB2 0.05 -0.00 0.19 -0.04 2.15 2.35 2jv1A5 GLN 15 HB3 0.06 0.07 0.04 -0.04 2.02 2.14 2jv1A5 GLN 15 HG2 0.09 0.09 0.03 -0.04 2.40 2.58 2jv1A5 GLN 15 HG3 0.14 -0.07 -0.00 -0.04 2.39 2.42 2jv1A5 GLN 15 HE21 0.09 0.03 0.01 -0.04 6.97 7.05 2jv1A5 GLN 15 HE22 0.05 0.07 0.02 -0.04 7.69 7.79 2jv1A5 LEU 16 H 0.03 0.46 -0.07 -0.55 8.37 8.23 2jv1A5 LEU 16 HA 0.04 0.05 0.46 -0.75 4.35 4.15 2jv1A5 LEU 16 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 2jv1A5 LEU 16 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 2jv1A5 LEU 16 HG 0.01 0.13 -0.08 -0.04 1.64 1.65 2jv1A5 LEU 16 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 2jv1A5 LEU 16 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2jv1A5 GLU 17 H -0.02 0.48 -0.19 -0.55 8.60 8.33 2jv1A5 GLU 17 HA -0.02 0.02 0.40 -0.75 4.29 3.93 2jv1A5 GLU 17 HB2 -0.01 0.03 0.12 -0.04 2.09 2.20 2jv1A5 GLU 17 HB3 -0.16 0.09 0.15 -0.04 1.99 2.03 2jv1A5 GLU 17 HG2 -0.06 0.04 -0.07 -0.04 2.34 2.20 2jv1A5 GLU 17 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2jv1A5 ASN 18 H -0.18 0.37 -0.20 -0.55 8.53 7.97 2jv1A5 ASN 18 HA -0.19 0.03 0.46 -0.75 4.76 4.31 2jv1A5 ASN 18 HB2 -0.34 -0.01 0.16 -0.04 2.88 2.65 2jv1A5 ASN 18 HB3 -0.06 0.10 0.16 -0.04 2.79 2.95 2jv1A5 ASN 18 HD21 -0.28 0.03 -0.14 -0.04 7.03 6.60 2jv1A5 ASN 18 HD22 -0.26 -0.04 -0.03 -0.04 7.74 7.38 2jv1A5 TYR 19 H 0.11 0.25 -0.49 -0.55 8.29 7.61 2jv1A5 TYR 19 HA -0.04 0.10 0.64 -0.75 4.56 4.51 2jv1A5 TYR 19 HB2 -0.04 0.08 0.13 -0.04 3.06 3.19 2jv1A5 TYR 19 HB3 -0.03 -0.08 0.13 -0.04 2.98 2.96 2jv1A5 TYR 19 HD2 -0.03 0.12 0.02 -0.04 7.15 7.22 2jv1A5 TYR 19 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 2jv1A5 CYS 20 H -0.01 0.32 -0.36 -0.55 8.50 7.90 2jv1A5 CYS 20 HA 0.02 -0.01 0.63 -0.75 4.58 4.46 2jv1A5 CYS 20 HB2 -0.02 0.17 0.08 -0.04 2.97 3.16 2jv1A5 CYS 20 HB3 -0.01 -0.15 0.05 -0.04 2.97 2.83 2jv1A5 ASN 21 H -0.00 0.07 0.06 -0.55 8.53 8.12 2jv1A5 ASN 21 HA -0.02 0.16 0.37 -0.75 4.76 4.51 2jv1A5 ASN 21 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 2jv1A5 ASN 21 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2jv1A5 ASN 21 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2jv1A5 ASN 21 HD22 0.00 0.00 0.02 -0.04 7.74 7.73