============================================================================= 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 9.124 -4.327 0.519 -99.200 -91.000 TYR 19 0.840 -3.156 2.577 -0.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A44 GLY 1 HA2 0.02 -0.02 0.22 -0.51 4.01 3.72 2jv1A44 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.61 2jv1A44 ILE 2 H -0.08 0.18 0.08 -0.55 8.25 7.88 2jv1A44 ILE 2 HA -0.06 0.08 0.25 -0.75 4.18 3.70 2jv1A44 ILE 2 HB -0.30 0.07 0.10 -0.04 1.89 1.72 2jv1A44 ILE 2 HG12 -0.10 -0.05 -0.03 -0.04 1.49 1.27 2jv1A44 ILE 2 HG13 -0.30 0.11 -0.06 -0.04 1.21 0.92 2jv1A44 ILE 2 HG23 -0.84 0.01 0.07 -0.04 0.93 0.13 2jv1A44 ILE 2 HD13 -0.21 0.00 -0.22 -0.04 0.88 0.41 2jv1A44 VAL 3 H -0.14 0.11 -0.10 -0.55 8.24 7.57 2jv1A44 VAL 3 HA -0.08 0.09 0.28 -0.75 4.13 3.66 2jv1A44 VAL 3 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 2jv1A44 VAL 3 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2jv1A44 VAL 3 HG23 -0.10 0.01 0.02 -0.04 0.95 0.83 2jv1A44 GLU 4 H -0.04 0.09 -0.23 -0.55 8.60 7.87 2jv1A44 GLU 4 HA -0.02 0.04 0.40 -0.75 4.29 3.96 2jv1A44 GLU 4 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 2jv1A44 GLU 4 HB3 -0.01 0.17 0.08 -0.04 1.99 2.18 2jv1A44 GLU 4 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 2jv1A44 GLU 4 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2jv1A44 GLN 5 H -0.02 0.53 -0.16 -0.55 8.47 8.28 2jv1A44 GLN 5 HA -0.01 0.01 0.36 -0.75 4.36 3.96 2jv1A44 GLN 5 HB2 0.00 0.06 0.01 -0.04 2.15 2.18 2jv1A44 GLN 5 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2jv1A44 GLN 5 HG2 0.00 0.08 -0.39 -0.04 2.40 2.05 2jv1A44 GLN 5 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2jv1A44 GLN 5 HE21 0.02 0.54 0.14 -0.04 6.97 7.63 2jv1A44 GLN 5 HE22 0.03 -0.13 0.03 -0.04 7.69 7.58 2jv1A44 CYS 6 H -0.03 0.61 -0.09 -0.55 8.50 8.44 2jv1A44 CYS 6 HA -0.01 -0.03 0.12 -0.75 4.58 3.90 2jv1A44 CYS 6 HB2 -0.04 0.06 0.08 -0.04 2.97 3.03 2jv1A44 CYS 6 HB3 -0.03 -0.03 -0.02 -0.04 2.97 2.85 2jv1A44 CYS 7 H -0.02 0.31 -0.36 -0.55 8.50 7.88 2jv1A44 CYS 7 HA -0.01 0.03 0.57 -0.75 4.58 4.41 2jv1A44 CYS 7 HB2 -0.02 0.06 0.19 -0.04 2.97 3.17 2jv1A44 CYS 7 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.87 2jv1A44 THR 8 H -0.01 0.52 0.08 -0.55 8.28 8.32 2jv1A44 THR 8 HA -0.01 0.01 0.37 -0.75 4.39 4.01 2jv1A44 THR 8 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 2jv1A44 THR 8 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2jv1A44 SER 9 H -0.01 0.56 -0.13 -0.55 8.46 8.34 2jv1A44 SER 9 HA -0.00 0.06 0.59 -0.75 4.49 4.38 2jv1A44 SER 9 HB2 0.00 -0.02 -0.14 -0.04 3.95 3.76 2jv1A44 SER 9 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 2jv1A44 ILE 10 H 0.00 0.06 0.13 -0.55 8.25 7.89 2jv1A44 ILE 10 HA -0.00 0.22 0.87 -0.75 4.18 4.51 2jv1A44 ILE 10 HB 0.01 0.01 0.03 -0.04 1.89 1.89 2jv1A44 ILE 10 HG12 0.01 -0.01 0.09 -0.04 1.49 1.54 2jv1A44 ILE 10 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 2jv1A44 ILE 10 HG23 0.00 0.01 -0.03 -0.04 0.93 0.88 2jv1A44 ILE 10 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2jv1A44 CYS 11 H 0.00 0.29 0.21 -0.55 8.50 8.45 2jv1A44 CYS 11 HA 0.02 0.11 0.47 -0.75 4.58 4.42 2jv1A44 CYS 11 HB2 0.02 -0.08 0.09 -0.04 2.97 2.96 2jv1A44 CYS 11 HB3 0.00 0.10 -0.22 -0.04 2.97 2.81 2jv1A44 SER 12 H 0.04 0.15 0.16 -0.55 8.46 8.27 2jv1A44 SER 12 HA -0.02 0.27 0.89 -0.75 4.49 4.88 2jv1A44 SER 12 HB2 0.06 0.14 -0.02 -0.04 3.95 4.08 2jv1A44 SER 12 HB3 0.12 -0.07 0.05 -0.04 3.93 3.99 2jv1A44 LEU 13 H -0.13 0.24 0.19 -0.55 8.37 8.12 2jv1A44 LEU 13 HA -0.03 0.11 0.45 -0.75 4.35 4.12 2jv1A44 LEU 13 HB2 -0.29 0.00 0.14 -0.04 1.64 1.45 2jv1A44 LEU 13 HB3 -0.10 0.07 0.09 -0.04 1.64 1.65 2jv1A44 LEU 13 HG -0.12 -0.01 0.14 -0.04 1.64 1.61 2jv1A44 LEU 13 HD13 -0.10 0.02 0.04 -0.04 0.93 0.85 2jv1A44 LEU 13 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 2jv1A44 TYR 14 H -0.19 0.07 -0.15 -0.55 8.29 7.48 2jv1A44 TYR 14 HA 0.02 0.12 0.44 -0.75 4.56 4.38 2jv1A44 TYR 14 HB2 0.02 -0.03 0.00 -0.04 3.06 3.01 2jv1A44 TYR 14 HB3 0.01 0.09 0.01 -0.04 2.98 3.05 2jv1A44 TYR 14 HD2 0.01 0.02 0.01 -0.04 7.15 7.14 2jv1A44 TYR 14 HE2 0.01 0.04 0.00 -0.04 6.85 6.85 2jv1A44 GLN 15 H 0.13 0.18 -0.41 -0.55 8.47 7.82 2jv1A44 GLN 15 HA 0.13 0.13 0.61 -0.75 4.36 4.48 2jv1A44 GLN 15 HB2 0.08 0.05 0.15 -0.04 2.15 2.39 2jv1A44 GLN 15 HB3 0.12 0.04 0.08 -0.04 2.02 2.22 2jv1A44 GLN 15 HG2 0.12 -0.12 0.02 -0.04 2.40 2.38 2jv1A44 GLN 15 HG3 0.08 0.03 0.06 -0.04 2.39 2.52 2jv1A44 GLN 15 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 2jv1A44 GLN 15 HE22 0.04 0.05 -0.04 -0.04 7.69 7.70 2jv1A44 LEU 16 H 0.07 0.30 -0.03 -0.55 8.37 8.17 2jv1A44 LEU 16 HA 0.12 0.07 0.55 -0.75 4.35 4.33 2jv1A44 LEU 16 HB2 0.03 0.08 0.15 -0.04 1.64 1.87 2jv1A44 LEU 16 HB3 0.04 0.01 0.03 -0.04 1.64 1.67 2jv1A44 LEU 16 HG 0.01 0.06 -0.10 -0.04 1.64 1.57 2jv1A44 LEU 16 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2jv1A44 LEU 16 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2jv1A44 GLU 17 H 0.09 0.51 -0.14 -0.55 8.60 8.51 2jv1A44 GLU 17 HA 0.06 0.01 0.30 -0.75 4.29 3.91 2jv1A44 GLU 17 HB2 0.07 0.01 0.11 -0.04 2.09 2.25 2jv1A44 GLU 17 HB3 0.09 0.13 0.10 -0.04 1.99 2.28 2jv1A44 GLU 17 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 2jv1A44 GLU 17 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 2jv1A44 ASN 18 H 0.09 0.19 -0.52 -0.55 8.53 7.74 2jv1A44 ASN 18 HA -0.07 0.04 0.42 -0.75 4.76 4.40 2jv1A44 ASN 18 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 2jv1A44 ASN 18 HB3 -0.01 0.17 0.08 -0.04 2.79 2.99 2jv1A44 ASN 18 HD21 -1.13 0.01 -0.13 -0.04 7.03 5.74 2jv1A44 ASN 18 HD22 -0.42 -0.04 -0.01 -0.04 7.74 7.22 2jv1A44 TYR 19 H 0.19 0.40 -0.38 -0.55 8.29 7.94 2jv1A44 TYR 19 HA 0.01 0.13 0.65 -0.75 4.56 4.59 2jv1A44 TYR 19 HB2 0.01 0.11 0.12 -0.04 3.06 3.26 2jv1A44 TYR 19 HB3 0.01 -0.07 0.14 -0.04 2.98 3.02 2jv1A44 TYR 19 HD2 0.01 0.12 0.05 -0.04 7.15 7.29 2jv1A44 TYR 19 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2jv1A44 CYS 20 H 0.05 0.34 -0.26 -0.55 8.50 8.07 2jv1A44 CYS 20 HA 0.05 -0.01 0.62 -0.75 4.58 4.49 2jv1A44 CYS 20 HB2 0.02 0.14 0.07 -0.04 2.97 3.17 2jv1A44 CYS 20 HB3 0.02 -0.12 0.05 -0.04 2.97 2.88 2jv1A44 ASN 21 H 0.02 0.06 0.06 -0.55 8.53 8.13 2jv1A44 ASN 21 HA 0.01 0.17 0.35 -0.75 4.76 4.54 2jv1A44 ASN 21 HB2 0.02 0.04 0.05 -0.04 2.88 2.95 2jv1A44 ASN 21 HB3 0.01 -0.03 0.11 -0.04 2.79 2.85 2jv1A44 ASN 21 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 2jv1A44 ASN 21 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72