============================================================================= 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 5.270 -3.056 3.531 -99.200 -91.000 TYR 19 0.840 -3.042 3.856 -0.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A50 GLY 1 HA2 0.15 -0.00 0.23 -0.51 4.01 3.87 2jv1A50 GLY 1 HA3 0.03 -0.01 0.16 -0.51 4.01 3.68 2jv1A50 ILE 2 H -0.44 0.21 0.09 -0.55 8.25 7.56 2jv1A50 ILE 2 HA -0.37 0.07 0.17 -0.75 4.18 3.30 2jv1A50 ILE 2 HB -2.09 0.08 0.10 -0.04 1.89 -0.06 2jv1A50 ILE 2 HG12 -0.38 0.07 -0.05 -0.04 1.49 1.09 2jv1A50 ILE 2 HG13 -0.26 -0.01 -0.12 -0.04 1.21 0.77 2jv1A50 ILE 2 HG23 -0.35 0.02 0.02 -0.04 0.93 0.58 2jv1A50 ILE 2 HD13 -0.25 -0.01 -0.11 -0.04 0.88 0.47 2jv1A50 VAL 3 H -0.14 0.11 -0.14 -0.55 8.24 7.52 2jv1A50 VAL 3 HA -0.08 0.09 0.27 -0.75 4.13 3.66 2jv1A50 VAL 3 HB -0.04 0.00 0.04 -0.04 2.12 2.07 2jv1A50 VAL 3 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 2jv1A50 VAL 3 HG23 -0.06 0.00 0.00 -0.04 0.95 0.86 2jv1A50 GLU 4 H -0.06 0.17 -0.26 -0.55 8.60 7.91 2jv1A50 GLU 4 HA -0.02 0.08 0.58 -0.75 4.29 4.17 2jv1A50 GLU 4 HB2 -0.02 0.17 0.12 -0.04 2.09 2.31 2jv1A50 GLU 4 HB3 -0.01 0.01 0.01 -0.04 1.99 1.95 2jv1A50 GLU 4 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.17 2jv1A50 GLU 4 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2jv1A50 GLN 5 H -0.06 0.55 -0.04 -0.55 8.47 8.38 2jv1A50 GLN 5 HA -0.02 0.01 0.29 -0.75 4.36 3.89 2jv1A50 GLN 5 HB2 -0.03 0.08 0.01 -0.04 2.15 2.17 2jv1A50 GLN 5 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.90 2jv1A50 GLN 5 HG2 -0.00 -0.07 -0.05 -0.04 2.40 2.24 2jv1A50 GLN 5 HG3 -0.02 0.04 -0.26 -0.04 2.39 2.11 2jv1A50 GLN 5 HE21 0.00 0.54 0.10 -0.04 6.97 7.58 2jv1A50 GLN 5 HE22 0.01 -0.08 0.05 -0.04 7.69 7.62 2jv1A50 CYS 6 H -0.07 0.59 -0.17 -0.55 8.50 8.30 2jv1A50 CYS 6 HA -0.03 -0.05 0.18 -0.75 4.58 3.93 2jv1A50 CYS 6 HB2 -0.06 0.09 0.01 -0.04 2.97 2.97 2jv1A50 CYS 6 HB3 -0.04 -0.02 -0.04 -0.04 2.97 2.83 2jv1A50 CYS 7 H -0.03 0.14 -0.47 -0.55 8.50 7.59 2jv1A50 CYS 7 HA -0.02 0.12 0.68 -0.75 4.58 4.61 2jv1A50 CYS 7 HB2 -0.02 -0.03 0.03 -0.04 2.97 2.90 2jv1A50 CYS 7 HB3 -0.02 0.04 0.16 -0.04 2.97 3.10 2jv1A50 THR 8 H -0.02 0.52 0.16 -0.55 8.28 8.39 2jv1A50 THR 8 HA -0.01 0.06 0.69 -0.75 4.39 4.38 2jv1A50 THR 8 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 2jv1A50 THR 8 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2jv1A50 SER 9 H -0.01 0.20 -0.09 -0.55 8.46 8.01 2jv1A50 SER 9 HA -0.00 0.08 0.59 -0.75 4.49 4.41 2jv1A50 SER 9 HB2 -0.00 0.17 0.14 -0.04 3.95 4.21 2jv1A50 SER 9 HB3 -0.00 -0.16 0.22 -0.04 3.93 3.94 2jv1A50 ILE 10 H -0.00 0.05 0.15 -0.55 8.25 7.90 2jv1A50 ILE 10 HA -0.01 0.26 0.87 -0.75 4.18 4.54 2jv1A50 ILE 10 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 2jv1A50 ILE 10 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 2jv1A50 ILE 10 HG13 0.01 -0.03 -0.14 -0.04 1.21 1.00 2jv1A50 ILE 10 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.88 2jv1A50 ILE 10 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 2jv1A50 CYS 11 H -0.00 0.26 0.18 -0.55 8.50 8.39 2jv1A50 CYS 11 HA 0.01 0.13 0.57 -0.75 4.58 4.54 2jv1A50 CYS 11 HB2 -0.02 -0.08 0.03 -0.04 2.97 2.86 2jv1A50 CYS 11 HB3 -0.03 0.10 -0.39 -0.04 2.97 2.61 2jv1A50 SER 12 H 0.04 0.16 0.14 -0.55 8.46 8.25 2jv1A50 SER 12 HA 0.04 0.23 0.80 -0.75 4.49 4.80 2jv1A50 SER 12 HB2 0.11 -0.05 0.08 -0.04 3.95 4.05 2jv1A50 SER 12 HB3 0.09 -0.05 0.09 -0.04 3.93 4.02 2jv1A50 LEU 13 H 0.05 0.26 0.19 -0.55 8.37 8.32 2jv1A50 LEU 13 HA 0.03 0.10 0.44 -0.75 4.35 4.17 2jv1A50 LEU 13 HB2 0.06 0.00 0.14 -0.04 1.64 1.80 2jv1A50 LEU 13 HB3 0.04 0.06 0.10 -0.04 1.64 1.80 2jv1A50 LEU 13 HG 0.03 0.00 0.14 -0.04 1.64 1.76 2jv1A50 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2jv1A50 LEU 13 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2jv1A50 TYR 14 H 0.18 0.09 -0.17 -0.55 8.29 7.84 2jv1A50 TYR 14 HA 0.02 0.12 0.44 -0.75 4.56 4.38 2jv1A50 TYR 14 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 2jv1A50 TYR 14 HB3 0.02 -0.01 0.02 -0.04 2.98 2.96 2jv1A50 TYR 14 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 2jv1A50 TYR 14 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2jv1A50 GLN 15 H 0.10 0.30 -0.43 -0.55 8.47 7.89 2jv1A50 GLN 15 HA 0.01 0.13 0.62 -0.75 4.36 4.37 2jv1A50 GLN 15 HB2 0.05 0.04 0.17 -0.04 2.15 2.37 2jv1A50 GLN 15 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 2jv1A50 GLN 15 HG2 0.15 -0.10 -0.01 -0.04 2.40 2.40 2jv1A50 GLN 15 HG3 0.09 0.02 0.04 -0.04 2.39 2.51 2jv1A50 GLN 15 HE21 0.12 0.01 0.00 -0.04 6.97 7.06 2jv1A50 GLN 15 HE22 0.10 0.04 -0.01 -0.04 7.69 7.78 2jv1A50 LEU 16 H 0.02 0.34 -0.01 -0.55 8.37 8.17 2jv1A50 LEU 16 HA 0.00 0.04 0.52 -0.75 4.35 4.16 2jv1A50 LEU 16 HB2 0.01 0.08 0.22 -0.04 1.64 1.90 2jv1A50 LEU 16 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 2jv1A50 LEU 16 HG -0.03 0.00 0.00 -0.04 1.64 1.57 2jv1A50 LEU 16 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2jv1A50 LEU 16 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2jv1A50 GLU 17 H -0.01 0.53 -0.11 -0.55 8.60 8.46 2jv1A50 GLU 17 HA -0.02 0.01 0.34 -0.75 4.29 3.88 2jv1A50 GLU 17 HB2 -0.02 0.09 0.14 -0.04 2.09 2.25 2jv1A50 GLU 17 HB3 -0.15 0.08 0.07 -0.04 1.99 1.95 2jv1A50 GLU 17 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2jv1A50 GLU 17 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2jv1A50 ASN 18 H -0.15 0.29 -0.27 -0.55 8.53 7.86 2jv1A50 ASN 18 HA -0.15 0.04 0.44 -0.75 4.76 4.34 2jv1A50 ASN 18 HB2 -0.33 0.03 0.17 -0.04 2.88 2.72 2jv1A50 ASN 18 HB3 -0.04 0.02 0.18 -0.04 2.79 2.91 2jv1A50 ASN 18 HD21 -0.08 0.01 -0.13 -0.04 7.03 6.79 2jv1A50 ASN 18 HD22 -0.14 -0.04 -0.05 -0.04 7.74 7.48 2jv1A50 TYR 19 H 0.16 0.36 -0.26 -0.55 8.29 7.99 2jv1A50 TYR 19 HA -0.04 0.04 0.51 -0.75 4.56 4.32 2jv1A50 TYR 19 HB2 -0.03 0.12 0.19 -0.04 3.06 3.30 2jv1A50 TYR 19 HB3 -0.02 -0.08 0.03 -0.04 2.98 2.87 2jv1A50 TYR 19 HD2 -0.02 0.10 0.05 -0.04 7.15 7.23 2jv1A50 TYR 19 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.82 2jv1A50 CYS 20 H 0.04 0.24 -0.31 -0.55 8.50 7.92 2jv1A50 CYS 20 HA 0.03 -0.02 0.45 -0.75 4.58 4.28 2jv1A50 CYS 20 HB2 -0.00 0.22 0.10 -0.04 2.97 3.25 2jv1A50 CYS 20 HB3 0.00 -0.14 0.05 -0.04 2.97 2.85 2jv1A50 ASN 21 H 0.00 0.04 0.07 -0.55 8.53 8.10 2jv1A50 ASN 21 HA -0.02 0.16 0.05 -0.75 4.76 4.20 2jv1A50 ASN 21 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 2jv1A50 ASN 21 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.83 2jv1A50 ASN 21 HD21 -0.01 0.04 0.06 -0.04 7.03 7.08 2jv1A50 ASN 21 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70