============================================================================= 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 7.505 -4.995 1.050 -99.200 -91.000 TYR 19 0.840 -3.352 3.045 -0.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A42 GLY 1 HA2 -0.07 0.05 0.17 -0.51 4.01 3.65 2jv1A42 GLY 1 HA3 -0.09 -0.02 0.19 -0.51 4.01 3.58 2jv1A42 ILE 2 H -0.30 0.20 0.10 -0.55 8.25 7.70 2jv1A42 ILE 2 HA -0.07 0.05 0.30 -0.75 4.18 3.71 2jv1A42 ILE 2 HB -0.09 0.00 0.04 -0.04 1.89 1.80 2jv1A42 ILE 2 HG12 -0.52 -0.00 0.10 -0.04 1.49 1.03 2jv1A42 ILE 2 HG13 -0.19 0.00 -0.06 -0.04 1.21 0.93 2jv1A42 ILE 2 HG23 -0.18 0.04 -0.02 -0.04 0.93 0.72 2jv1A42 ILE 2 HD13 -0.15 0.03 0.01 -0.04 0.88 0.72 2jv1A42 VAL 3 H -0.11 0.10 -0.15 -0.55 8.24 7.54 2jv1A42 VAL 3 HA -0.05 0.09 0.31 -0.75 4.13 3.74 2jv1A42 VAL 3 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 2jv1A42 VAL 3 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 2jv1A42 VAL 3 HG23 -0.06 0.00 0.02 -0.04 0.95 0.87 2jv1A42 GLU 4 H -0.04 0.14 -0.29 -0.55 8.60 7.87 2jv1A42 GLU 4 HA -0.02 0.13 0.71 -0.75 4.29 4.36 2jv1A42 GLU 4 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 2jv1A42 GLU 4 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2jv1A42 GLU 4 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.18 2jv1A42 GLU 4 HG3 -0.01 0.04 0.01 -0.04 2.34 2.33 2jv1A42 GLN 5 H -0.02 0.45 0.05 -0.55 8.47 8.40 2jv1A42 GLN 5 HA -0.00 0.02 0.13 -0.75 4.36 3.75 2jv1A42 GLN 5 HB2 -0.00 0.11 0.06 -0.04 2.15 2.28 2jv1A42 GLN 5 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 2jv1A42 GLN 5 HG2 0.02 0.02 -0.23 -0.04 2.40 2.16 2jv1A42 GLN 5 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2jv1A42 GLN 5 HE21 0.05 -0.03 -0.11 -0.04 6.97 6.83 2jv1A42 GLN 5 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 2jv1A42 CYS 6 H -0.02 0.59 -0.08 -0.55 8.50 8.44 2jv1A42 CYS 6 HA 0.00 0.07 0.44 -0.75 4.58 4.34 2jv1A42 CYS 6 HB2 -0.02 0.18 0.03 -0.04 2.97 3.11 2jv1A42 CYS 6 HB3 -0.01 -0.02 -0.00 -0.04 2.97 2.91 2jv1A42 CYS 7 H -0.01 0.24 -0.48 -0.55 8.50 7.70 2jv1A42 CYS 7 HA -0.01 0.07 0.69 -0.75 4.58 4.58 2jv1A42 CYS 7 HB2 -0.01 0.03 0.11 -0.04 2.97 3.06 2jv1A42 CYS 7 HB3 -0.01 0.07 0.21 -0.04 2.97 3.20 2jv1A42 THR 8 H -0.00 0.54 0.09 -0.55 8.28 8.36 2jv1A42 THR 8 HA -0.00 0.04 0.47 -0.75 4.39 4.15 2jv1A42 THR 8 HB -0.00 -0.05 0.07 -0.04 4.32 4.29 2jv1A42 THR 8 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2jv1A42 SER 9 H 0.00 0.40 -0.20 -0.55 8.46 8.12 2jv1A42 SER 9 HA 0.01 0.07 0.61 -0.75 4.49 4.42 2jv1A42 SER 9 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 2jv1A42 SER 9 HB3 0.01 -0.01 -0.22 -0.04 3.93 3.67 2jv1A42 ILE 10 H 0.01 0.08 0.12 -0.55 8.25 7.91 2jv1A42 ILE 10 HA 0.01 0.12 0.69 -0.75 4.18 4.25 2jv1A42 ILE 10 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 2jv1A42 ILE 10 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 2jv1A42 ILE 10 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 2jv1A42 ILE 10 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 2jv1A42 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2jv1A42 CYS 11 H 0.02 0.25 0.25 -0.55 8.50 8.47 2jv1A42 CYS 11 HA 0.04 0.13 0.71 -0.75 4.58 4.70 2jv1A42 CYS 11 HB2 0.04 -0.08 0.05 -0.04 2.97 2.94 2jv1A42 CYS 11 HB3 0.02 0.10 -0.18 -0.04 2.97 2.87 2jv1A42 SER 12 H 0.06 0.15 0.14 -0.55 8.46 8.26 2jv1A42 SER 12 HA 0.06 0.23 0.73 -0.75 4.49 4.76 2jv1A42 SER 12 HB2 0.12 -0.06 0.06 -0.04 3.95 4.04 2jv1A42 SER 12 HB3 0.16 -0.03 0.08 -0.04 3.93 4.11 2jv1A42 LEU 13 H 0.03 0.25 0.19 -0.55 8.37 8.30 2jv1A42 LEU 13 HA -0.03 0.11 0.39 -0.75 4.35 4.06 2jv1A42 LEU 13 HB2 -0.20 0.00 0.14 -0.04 1.64 1.54 2jv1A42 LEU 13 HB3 -0.15 0.06 0.10 -0.04 1.64 1.61 2jv1A42 LEU 13 HG -0.02 -0.00 0.13 -0.04 1.64 1.71 2jv1A42 LEU 13 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 2jv1A42 LEU 13 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 2jv1A42 TYR 14 H 0.09 0.09 -0.16 -0.55 8.29 7.76 2jv1A42 TYR 14 HA 0.01 0.12 0.46 -0.75 4.56 4.40 2jv1A42 TYR 14 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 2jv1A42 TYR 14 HB3 0.00 0.08 0.02 -0.04 2.98 3.05 2jv1A42 TYR 14 HD2 0.00 -0.02 0.03 -0.04 7.15 7.13 2jv1A42 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 2jv1A42 GLN 15 H 0.12 0.29 -0.39 -0.55 8.47 7.94 2jv1A42 GLN 15 HA 0.09 0.14 0.67 -0.75 4.36 4.51 2jv1A42 GLN 15 HB2 0.09 0.02 0.15 -0.04 2.15 2.37 2jv1A42 GLN 15 HB3 0.13 0.04 0.07 -0.04 2.02 2.22 2jv1A42 GLN 15 HG2 0.10 -0.11 -0.03 -0.04 2.40 2.32 2jv1A42 GLN 15 HG3 0.07 0.02 0.04 -0.04 2.39 2.48 2jv1A42 GLN 15 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 2jv1A42 GLN 15 HE22 0.02 0.04 -0.04 -0.04 7.69 7.68 2jv1A42 LEU 16 H 0.07 0.31 -0.03 -0.55 8.37 8.17 2jv1A42 LEU 16 HA 0.13 0.06 0.61 -0.75 4.35 4.40 2jv1A42 LEU 16 HB2 0.01 0.05 0.21 -0.04 1.64 1.87 2jv1A42 LEU 16 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 2jv1A42 LEU 16 HG 0.02 0.00 0.01 -0.04 1.64 1.63 2jv1A42 LEU 16 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.69 2jv1A42 LEU 16 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2jv1A42 GLU 17 H 0.02 0.56 -0.04 -0.55 8.60 8.59 2jv1A42 GLU 17 HA 0.02 0.01 0.31 -0.75 4.29 3.88 2jv1A42 GLU 17 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2jv1A42 GLU 17 HB3 0.01 0.10 0.09 -0.04 1.99 2.15 2jv1A42 GLU 17 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 2jv1A42 GLU 17 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.30 2jv1A42 ASN 18 H 0.03 0.14 -0.58 -0.55 8.53 7.57 2jv1A42 ASN 18 HA -0.09 0.03 0.34 -0.75 4.76 4.28 2jv1A42 ASN 18 HB2 -0.07 0.03 0.17 -0.04 2.88 2.96 2jv1A42 ASN 18 HB3 -0.23 0.18 0.07 -0.04 2.79 2.77 2jv1A42 ASN 18 HD21 -1.60 0.02 -0.12 -0.04 7.03 5.28 2jv1A42 ASN 18 HD22 -0.53 -0.04 -0.04 -0.04 7.74 7.08 2jv1A42 TYR 19 H 0.12 0.33 -0.38 -0.55 8.29 7.81 2jv1A42 TYR 19 HA 0.01 0.11 0.63 -0.75 4.56 4.54 2jv1A42 TYR 19 HB2 0.00 0.10 0.08 -0.04 3.06 3.20 2jv1A42 TYR 19 HB3 0.00 -0.06 0.14 -0.04 2.98 3.02 2jv1A42 TYR 19 HD2 0.01 0.12 0.07 -0.04 7.15 7.30 2jv1A42 TYR 19 HE2 0.01 0.01 0.01 -0.04 6.85 6.85 2jv1A42 CYS 20 H 0.04 0.40 -0.26 -0.55 8.50 8.13 2jv1A42 CYS 20 HA 0.04 0.05 0.68 -0.75 4.58 4.60 2jv1A42 CYS 20 HB2 0.02 0.17 0.11 -0.04 2.97 3.23 2jv1A42 CYS 20 HB3 0.02 -0.06 0.08 -0.04 2.97 2.97 2jv1A42 ASN 21 H 0.02 0.10 0.06 -0.55 8.53 8.16 2jv1A42 ASN 21 HA 0.01 0.18 0.34 -0.75 4.76 4.54 2jv1A42 ASN 21 HB2 0.01 0.03 0.04 -0.04 2.88 2.93 2jv1A42 ASN 21 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 2jv1A42 ASN 21 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2jv1A42 ASN 21 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72