============================================================================= 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 8.694 -5.631 -0.404 -99.200 -91.000 TYR 19 0.840 -2.952 2.408 -0.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A10 GLY 1 HA2 0.06 0.02 0.20 -0.51 4.01 3.78 2jv1A10 GLY 1 HA3 0.01 -0.03 0.15 -0.51 4.01 3.64 2jv1A10 ILE 2 H -0.08 0.18 0.09 -0.55 8.25 7.89 2jv1A10 ILE 2 HA -0.11 0.11 0.29 -0.75 4.18 3.71 2jv1A10 ILE 2 HB -0.90 0.07 0.09 -0.04 1.89 1.11 2jv1A10 ILE 2 HG12 -0.62 0.05 -0.04 -0.04 1.49 0.84 2jv1A10 ILE 2 HG13 -0.24 -0.01 -0.13 -0.04 1.21 0.79 2jv1A10 ILE 2 HG23 -0.39 0.02 0.03 -0.04 0.93 0.55 2jv1A10 ILE 2 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 2jv1A10 VAL 3 H -0.09 0.10 -0.10 -0.55 8.24 7.60 2jv1A10 VAL 3 HA -0.06 0.10 0.42 -0.75 4.13 3.84 2jv1A10 VAL 3 HB -0.04 -0.01 0.03 -0.04 2.12 2.07 2jv1A10 VAL 3 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 2jv1A10 VAL 3 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2jv1A10 GLU 4 H -0.03 0.08 -0.33 -0.55 8.60 7.78 2jv1A10 GLU 4 HA -0.01 0.05 0.38 -0.75 4.29 3.95 2jv1A10 GLU 4 HB2 -0.00 0.25 0.10 -0.04 2.09 2.40 2jv1A10 GLU 4 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 2jv1A10 GLU 4 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 2jv1A10 GLU 4 HG3 -0.01 -0.12 0.01 -0.04 2.34 2.18 2jv1A10 GLN 5 H -0.02 0.48 -0.19 -0.55 8.47 8.19 2jv1A10 GLN 5 HA -0.00 0.02 0.38 -0.75 4.36 4.01 2jv1A10 GLN 5 HB2 0.01 0.07 0.06 -0.04 2.15 2.25 2jv1A10 GLN 5 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2jv1A10 GLN 5 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 2jv1A10 GLN 5 HG3 0.01 0.11 -0.18 -0.04 2.39 2.29 2jv1A10 GLN 5 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2jv1A10 GLN 5 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2jv1A10 CYS 6 H -0.03 0.61 -0.07 -0.55 8.50 8.46 2jv1A10 CYS 6 HA -0.01 -0.02 -0.19 -0.75 4.58 3.61 2jv1A10 CYS 6 HB2 -0.04 0.02 -0.01 -0.04 2.97 2.89 2jv1A10 CYS 6 HB3 -0.04 0.01 -0.05 -0.04 2.97 2.84 2jv1A10 CYS 7 H -0.02 0.34 -0.37 -0.55 8.50 7.91 2jv1A10 CYS 7 HA -0.01 0.09 0.70 -0.75 4.58 4.60 2jv1A10 CYS 7 HB2 -0.02 -0.08 0.06 -0.04 2.97 2.88 2jv1A10 CYS 7 HB3 -0.01 0.06 0.05 -0.04 2.97 3.03 2jv1A10 THR 8 H -0.01 0.23 -0.11 -0.55 8.28 7.85 2jv1A10 THR 8 HA -0.00 0.08 0.78 -0.75 4.39 4.50 2jv1A10 THR 8 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 2jv1A10 THR 8 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.17 2jv1A10 SER 9 H -0.00 0.39 0.09 -0.55 8.46 8.39 2jv1A10 SER 9 HA 0.00 0.10 0.67 -0.75 4.49 4.50 2jv1A10 SER 9 HB2 0.00 0.14 0.22 -0.04 3.95 4.27 2jv1A10 SER 9 HB3 0.00 -0.13 0.22 -0.04 3.93 3.98 2jv1A10 ILE 10 H 0.00 0.11 0.15 -0.55 8.25 7.96 2jv1A10 ILE 10 HA 0.00 0.28 0.85 -0.75 4.18 4.56 2jv1A10 ILE 10 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 2jv1A10 ILE 10 HG12 0.00 -0.02 0.01 -0.04 1.49 1.45 2jv1A10 ILE 10 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 2jv1A10 ILE 10 HG23 0.00 0.02 -0.15 -0.04 0.93 0.77 2jv1A10 ILE 10 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2jv1A10 CYS 11 H 0.01 0.32 0.22 -0.55 8.50 8.50 2jv1A10 CYS 11 HA 0.02 0.09 0.45 -0.75 4.58 4.39 2jv1A10 CYS 11 HB2 0.02 -0.09 0.14 -0.04 2.97 3.00 2jv1A10 CYS 11 HB3 -0.00 0.10 -0.08 -0.04 2.97 2.95 2jv1A10 SER 12 H 0.05 0.13 0.18 -0.55 8.46 8.28 2jv1A10 SER 12 HA 0.07 0.27 0.88 -0.75 4.49 4.96 2jv1A10 SER 12 HB2 0.17 -0.03 0.16 -0.04 3.95 4.21 2jv1A10 SER 12 HB3 0.07 0.15 0.02 -0.04 3.93 4.13 2jv1A10 LEU 13 H 0.11 0.25 0.18 -0.55 8.37 8.37 2jv1A10 LEU 13 HA 0.00 0.12 0.52 -0.75 4.35 4.24 2jv1A10 LEU 13 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 2jv1A10 LEU 13 HB3 -0.10 0.07 0.08 -0.04 1.64 1.66 2jv1A10 LEU 13 HG 0.04 -0.02 0.13 -0.04 1.64 1.75 2jv1A10 LEU 13 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2jv1A10 LEU 13 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 2jv1A10 TYR 14 H 0.33 0.06 -0.15 -0.55 8.29 7.98 2jv1A10 TYR 14 HA 0.02 0.15 0.44 -0.75 4.56 4.41 2jv1A10 TYR 14 HB2 0.02 -0.04 0.06 -0.04 3.06 3.05 2jv1A10 TYR 14 HB3 0.02 0.10 0.03 -0.04 2.98 3.08 2jv1A10 TYR 14 HD2 0.01 -0.05 0.05 -0.04 7.15 7.11 2jv1A10 TYR 14 HE2 0.01 0.03 0.01 -0.04 6.85 6.85 2jv1A10 GLN 15 H 0.14 0.02 -0.32 -0.55 8.47 7.77 2jv1A10 GLN 15 HA 0.12 0.16 0.67 -0.75 4.36 4.55 2jv1A10 GLN 15 HB2 0.08 -0.06 0.22 -0.04 2.15 2.35 2jv1A10 GLN 15 HB3 0.12 0.07 0.05 -0.04 2.02 2.22 2jv1A10 GLN 15 HG2 0.09 -0.07 0.01 -0.04 2.40 2.39 2jv1A10 GLN 15 HG3 0.07 0.02 0.08 -0.04 2.39 2.52 2jv1A10 GLN 15 HE21 0.09 0.01 0.03 -0.04 6.97 7.06 2jv1A10 GLN 15 HE22 0.08 0.04 0.01 -0.04 7.69 7.78 2jv1A10 LEU 16 H 0.06 0.44 -0.04 -0.55 8.37 8.28 2jv1A10 LEU 16 HA 0.08 0.05 0.48 -0.75 4.35 4.20 2jv1A10 LEU 16 HB2 0.00 0.07 0.18 -0.04 1.64 1.85 2jv1A10 LEU 16 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 2jv1A10 LEU 16 HG -0.00 0.09 -0.02 -0.04 1.64 1.67 2jv1A10 LEU 16 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 2jv1A10 LEU 16 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.71 2jv1A10 GLU 17 H 0.02 0.49 -0.19 -0.55 8.60 8.37 2jv1A10 GLU 17 HA 0.00 0.02 0.39 -0.75 4.29 3.95 2jv1A10 GLU 17 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 2jv1A10 GLU 17 HB3 -0.01 0.14 0.10 -0.04 1.99 2.18 2jv1A10 GLU 17 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 2jv1A10 GLU 17 HG3 -0.04 -0.02 0.07 -0.04 2.34 2.30 2jv1A10 ASN 18 H 0.09 0.23 -0.49 -0.55 8.53 7.82 2jv1A10 ASN 18 HA 0.00 0.07 0.51 -0.75 4.76 4.59 2jv1A10 ASN 18 HB2 0.05 -0.01 0.15 -0.04 2.88 3.03 2jv1A10 ASN 18 HB3 0.07 0.12 0.13 -0.04 2.79 3.07 2jv1A10 ASN 18 HD21 -0.00 -0.00 0.06 -0.04 7.03 7.04 2jv1A10 ASN 18 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 2jv1A10 TYR 19 H 0.22 0.26 -0.33 -0.55 8.29 7.89 2jv1A10 TYR 19 HA 0.00 0.08 0.64 -0.75 4.56 4.52 2jv1A10 TYR 19 HB2 -0.00 0.09 0.16 -0.04 3.06 3.26 2jv1A10 TYR 19 HB3 -0.00 -0.07 0.09 -0.04 2.98 2.96 2jv1A10 TYR 19 HD2 0.00 0.11 0.02 -0.04 7.15 7.25 2jv1A10 TYR 19 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2jv1A10 CYS 20 H 0.07 0.20 -0.35 -0.55 8.50 7.87 2jv1A10 CYS 20 HA 0.04 -0.05 0.52 -0.75 4.58 4.33 2jv1A10 CYS 20 HB2 0.01 0.17 0.08 -0.04 2.97 3.19 2jv1A10 CYS 20 HB3 0.01 -0.04 0.04 -0.04 2.97 2.95 2jv1A10 ASN 21 H 0.01 0.04 0.07 -0.55 8.53 8.11 2jv1A10 ASN 21 HA -0.00 0.16 0.26 -0.75 4.76 4.43 2jv1A10 ASN 21 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2jv1A10 ASN 21 HB3 0.00 -0.02 0.09 -0.04 2.79 2.83 2jv1A10 ASN 21 HD21 -0.00 0.03 0.06 -0.04 7.03 7.07 2jv1A10 ASN 21 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71