============================================================================= 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 8.677 -5.122 0.920 -99.200 -91.000 TYR 19 0.840 -2.855 2.825 -0.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A9 GLY 1 HA2 0.01 -0.16 0.18 -0.51 4.01 3.53 2jv1A9 GLY 1 HA3 0.25 0.07 0.14 -0.51 4.01 3.96 2jv1A9 ILE 2 H -0.44 0.14 0.08 -0.55 8.25 7.48 2jv1A9 ILE 2 HA -0.22 0.09 0.27 -0.75 4.18 3.57 2jv1A9 ILE 2 HB -1.33 0.12 -0.01 -0.04 1.89 0.64 2jv1A9 ILE 2 HG12 -0.11 -0.13 0.07 -0.04 1.49 1.27 2jv1A9 ILE 2 HG13 -0.09 0.05 0.05 -0.04 1.21 1.18 2jv1A9 ILE 2 HG23 -0.27 0.01 -0.06 -0.04 0.93 0.57 2jv1A9 ILE 2 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.76 2jv1A9 VAL 3 H -0.11 0.31 -0.10 -0.55 8.24 7.79 2jv1A9 VAL 3 HA -0.06 0.06 0.25 -0.75 4.13 3.62 2jv1A9 VAL 3 HB -0.03 0.04 0.04 -0.04 2.12 2.14 2jv1A9 VAL 3 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2jv1A9 VAL 3 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 2jv1A9 GLU 4 H -0.03 0.16 -0.24 -0.55 8.60 7.95 2jv1A9 GLU 4 HA -0.01 0.10 0.35 -0.75 4.29 3.97 2jv1A9 GLU 4 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 2jv1A9 GLU 4 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 2jv1A9 GLU 4 HG2 0.01 0.01 -0.23 -0.04 2.34 2.10 2jv1A9 GLU 4 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 2jv1A9 GLN 5 H -0.03 0.32 -0.49 -0.55 8.47 7.72 2jv1A9 GLN 5 HA 0.00 0.15 0.78 -0.75 4.36 4.54 2jv1A9 GLN 5 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2jv1A9 GLN 5 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2jv1A9 GLN 5 HG2 0.03 -0.06 0.00 -0.04 2.40 2.33 2jv1A9 GLN 5 HG3 0.00 0.09 -0.30 -0.04 2.39 2.15 2jv1A9 GLN 5 HE21 0.01 0.59 0.12 -0.04 6.97 7.65 2jv1A9 GLN 5 HE22 0.01 -0.08 0.07 -0.04 7.69 7.66 2jv1A9 CYS 6 H -0.04 0.51 0.07 -0.55 8.50 8.48 2jv1A9 CYS 6 HA -0.02 0.03 -0.22 -0.75 4.58 3.62 2jv1A9 CYS 6 HB2 -0.06 -0.03 -0.04 -0.04 2.97 2.80 2jv1A9 CYS 6 HB3 -0.05 0.01 -0.12 -0.04 2.97 2.77 2jv1A9 CYS 7 H -0.03 0.33 -0.14 -0.55 8.50 8.12 2jv1A9 CYS 7 HA -0.02 0.10 0.64 -0.75 4.58 4.55 2jv1A9 CYS 7 HB2 -0.03 -0.11 0.09 -0.04 2.97 2.89 2jv1A9 CYS 7 HB3 -0.02 0.05 0.06 -0.04 2.97 3.01 2jv1A9 THR 8 H -0.01 0.00 -0.20 -0.55 8.28 7.52 2jv1A9 THR 8 HA -0.00 0.08 0.59 -0.75 4.39 4.30 2jv1A9 THR 8 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 2jv1A9 THR 8 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 2jv1A9 SER 9 H -0.00 0.23 -0.02 -0.55 8.46 8.13 2jv1A9 SER 9 HA 0.00 0.11 0.67 -0.75 4.49 4.52 2jv1A9 SER 9 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2jv1A9 SER 9 HB3 0.00 0.15 0.19 -0.04 3.93 4.24 2jv1A9 ILE 10 H 0.00 0.08 0.13 -0.55 8.25 7.92 2jv1A9 ILE 10 HA -0.00 0.27 0.84 -0.75 4.18 4.53 2jv1A9 ILE 10 HB 0.01 0.00 0.06 -0.04 1.89 1.92 2jv1A9 ILE 10 HG12 0.01 -0.02 0.05 -0.04 1.49 1.48 2jv1A9 ILE 10 HG13 0.01 -0.04 -0.18 -0.04 1.21 0.96 2jv1A9 ILE 10 HG23 0.00 0.02 -0.10 -0.04 0.93 0.82 2jv1A9 ILE 10 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 2jv1A9 CYS 11 H 0.00 0.30 0.19 -0.55 8.50 8.44 2jv1A9 CYS 11 HA 0.02 0.12 0.44 -0.75 4.58 4.41 2jv1A9 CYS 11 HB2 0.02 -0.07 0.14 -0.04 2.97 3.01 2jv1A9 CYS 11 HB3 -0.01 0.06 -0.12 -0.04 2.97 2.86 2jv1A9 SER 12 H 0.05 0.14 0.16 -0.55 8.46 8.26 2jv1A9 SER 12 HA 0.04 0.27 0.88 -0.75 4.49 4.92 2jv1A9 SER 12 HB2 0.09 0.13 0.02 -0.04 3.95 4.14 2jv1A9 SER 12 HB3 0.15 -0.08 0.05 -0.04 3.93 4.00 2jv1A9 LEU 13 H -0.01 0.24 0.19 -0.55 8.37 8.25 2jv1A9 LEU 13 HA -0.05 0.10 0.45 -0.75 4.35 4.10 2jv1A9 LEU 13 HB2 -0.26 0.01 0.15 -0.04 1.64 1.50 2jv1A9 LEU 13 HB3 -0.19 0.07 0.08 -0.04 1.64 1.56 2jv1A9 LEU 13 HG -0.06 0.03 0.06 -0.04 1.64 1.63 2jv1A9 LEU 13 HD13 -0.03 0.01 0.09 -0.04 0.93 0.95 2jv1A9 LEU 13 HD23 -0.09 0.02 0.03 -0.04 0.89 0.82 2jv1A9 TYR 14 H 0.02 0.07 -0.14 -0.55 8.29 7.69 2jv1A9 TYR 14 HA 0.02 0.14 0.41 -0.75 4.56 4.38 2jv1A9 TYR 14 HB2 0.02 -0.04 0.03 -0.04 3.06 3.02 2jv1A9 TYR 14 HB3 0.02 0.10 0.02 -0.04 2.98 3.08 2jv1A9 TYR 14 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 2jv1A9 TYR 14 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 2jv1A9 GLN 15 H 0.12 0.15 -0.45 -0.55 8.47 7.75 2jv1A9 GLN 15 HA 0.13 0.17 0.66 -0.75 4.36 4.57 2jv1A9 GLN 15 HB2 0.08 0.06 0.19 -0.04 2.15 2.44 2jv1A9 GLN 15 HB3 0.14 0.04 0.07 -0.04 2.02 2.23 2jv1A9 GLN 15 HG2 0.09 0.10 0.01 -0.04 2.40 2.56 2jv1A9 GLN 15 HG3 0.11 -0.10 -0.01 -0.04 2.39 2.35 2jv1A9 GLN 15 HE21 0.07 0.04 0.02 -0.04 6.97 7.06 2jv1A9 GLN 15 HE22 0.05 0.07 0.04 -0.04 7.69 7.81 2jv1A9 LEU 16 H 0.05 0.39 0.04 -0.55 8.37 8.31 2jv1A9 LEU 16 HA 0.09 0.04 0.51 -0.75 4.35 4.24 2jv1A9 LEU 16 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 2jv1A9 LEU 16 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2jv1A9 LEU 16 HG -0.00 0.09 -0.05 -0.04 1.64 1.63 2jv1A9 LEU 16 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2jv1A9 LEU 16 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 2jv1A9 GLU 17 H 0.03 0.54 -0.15 -0.55 8.60 8.47 2jv1A9 GLU 17 HA 0.03 0.01 0.42 -0.75 4.29 3.99 2jv1A9 GLU 17 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 2jv1A9 GLU 17 HB3 0.06 0.11 0.06 -0.04 1.99 2.17 2jv1A9 GLU 17 HG2 0.03 0.06 0.00 -0.04 2.34 2.40 2jv1A9 GLU 17 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 2jv1A9 ASN 18 H 0.10 0.14 -0.62 -0.55 8.53 7.61 2jv1A9 ASN 18 HA 0.01 0.13 0.66 -0.75 4.76 4.81 2jv1A9 ASN 18 HB2 0.05 0.00 0.14 -0.04 2.88 3.02 2jv1A9 ASN 18 HB3 0.07 0.07 0.16 -0.04 2.79 3.05 2jv1A9 ASN 18 HD21 -0.20 -0.01 -0.12 -0.04 7.03 6.66 2jv1A9 ASN 18 HD22 -0.15 -0.04 -0.03 -0.04 7.74 7.48 2jv1A9 TYR 19 H 0.22 0.22 -0.10 -0.55 8.29 8.08 2jv1A9 TYR 19 HA 0.01 0.08 0.62 -0.75 4.56 4.51 2jv1A9 TYR 19 HB2 0.00 0.01 0.17 -0.04 3.06 3.20 2jv1A9 TYR 19 HB3 0.00 -0.04 0.03 -0.04 2.98 2.93 2jv1A9 TYR 19 HD2 0.01 0.13 -0.04 -0.04 7.15 7.21 2jv1A9 TYR 19 HE2 0.01 0.03 -0.08 -0.04 6.85 6.76 2jv1A9 CYS 20 H 0.09 0.26 -0.19 -0.55 8.50 8.12 2jv1A9 CYS 20 HA 0.04 -0.04 0.56 -0.75 4.58 4.38 2jv1A9 CYS 20 HB2 0.04 0.00 0.09 -0.04 2.97 3.06 2jv1A9 CYS 20 HB3 0.03 0.25 0.02 -0.04 2.97 3.23 2jv1A9 ASN 21 H 0.02 0.04 0.03 -0.55 8.53 8.07 2jv1A9 ASN 21 HA -0.00 0.27 0.60 -0.75 4.76 4.88 2jv1A9 ASN 21 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.89 2jv1A9 ASN 21 HB3 0.00 0.07 -0.01 -0.04 2.79 2.81 2jv1A9 ASN 21 HD21 0.01 -0.00 0.05 -0.04 7.03 7.04 2jv1A9 ASN 21 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73