============================================================================= 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 8.716 -4.577 0.144 -99.200 -91.000 TYR 19 0.840 -3.100 2.520 -0.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A46 GLY 1 HA2 0.01 0.05 0.17 -0.51 4.01 3.73 2jv1A46 GLY 1 HA3 -0.02 0.00 0.18 -0.51 4.01 3.66 2jv1A46 ILE 2 H -0.09 0.20 0.09 -0.55 8.25 7.90 2jv1A46 ILE 2 HA -0.07 0.03 0.27 -0.75 4.18 3.66 2jv1A46 ILE 2 HB -0.23 0.05 0.09 -0.04 1.89 1.76 2jv1A46 ILE 2 HG12 -0.10 -0.07 0.00 -0.04 1.49 1.28 2jv1A46 ILE 2 HG13 -0.22 0.07 -0.05 -0.04 1.21 0.96 2jv1A46 ILE 2 HG23 -0.87 0.02 0.05 -0.04 0.93 0.09 2jv1A46 ILE 2 HD13 -0.24 0.02 -0.20 -0.04 0.88 0.41 2jv1A46 VAL 3 H -0.12 0.10 -0.21 -0.55 8.24 7.46 2jv1A46 VAL 3 HA -0.08 0.08 0.32 -0.75 4.13 3.70 2jv1A46 VAL 3 HB -0.06 0.00 0.03 -0.04 2.12 2.05 2jv1A46 VAL 3 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2jv1A46 VAL 3 HG23 -0.09 0.00 0.00 -0.04 0.95 0.82 2jv1A46 GLU 4 H -0.04 0.30 -0.25 -0.55 8.60 8.06 2jv1A46 GLU 4 HA -0.02 0.10 0.69 -0.75 4.29 4.30 2jv1A46 GLU 4 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2jv1A46 GLU 4 HB3 -0.02 0.19 0.15 -0.04 1.99 2.27 2jv1A46 GLU 4 HG2 -0.01 -0.04 -0.16 -0.04 2.34 2.09 2jv1A46 GLU 4 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2jv1A46 GLN 5 H -0.02 0.56 0.01 -0.55 8.47 8.47 2jv1A46 GLN 5 HA -0.00 -0.01 0.19 -0.75 4.36 3.78 2jv1A46 GLN 5 HB2 -0.00 0.08 -0.03 -0.04 2.15 2.15 2jv1A46 GLN 5 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 2jv1A46 GLN 5 HG2 0.01 0.03 -0.19 -0.04 2.40 2.21 2jv1A46 GLN 5 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2jv1A46 GLN 5 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2jv1A46 GLN 5 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2jv1A46 CYS 6 H -0.03 0.64 -0.12 -0.55 8.50 8.43 2jv1A46 CYS 6 HA -0.01 -0.02 0.24 -0.75 4.58 4.04 2jv1A46 CYS 6 HB2 -0.04 0.14 0.00 -0.04 2.97 3.03 2jv1A46 CYS 6 HB3 -0.02 -0.01 -0.07 -0.04 2.97 2.83 2jv1A46 CYS 7 H -0.02 0.22 -0.53 -0.55 8.50 7.62 2jv1A46 CYS 7 HA -0.01 0.08 0.67 -0.75 4.58 4.56 2jv1A46 CYS 7 HB2 -0.02 -0.00 0.07 -0.04 2.97 2.98 2jv1A46 CYS 7 HB3 -0.02 0.08 0.19 -0.04 2.97 3.18 2jv1A46 THR 8 H -0.01 0.49 0.13 -0.55 8.28 8.34 2jv1A46 THR 8 HA -0.00 0.06 0.62 -0.75 4.39 4.32 2jv1A46 THR 8 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 2jv1A46 THR 8 HG23 -0.01 0.00 0.00 -0.04 1.22 1.18 2jv1A46 SER 9 H -0.00 0.34 0.03 -0.55 8.46 8.28 2jv1A46 SER 9 HA 0.00 0.10 0.69 -0.75 4.49 4.53 2jv1A46 SER 9 HB2 0.01 0.14 0.09 -0.04 3.95 4.14 2jv1A46 SER 9 HB3 0.01 -0.13 0.19 -0.04 3.93 3.95 2jv1A46 ILE 10 H 0.01 0.08 0.14 -0.55 8.25 7.93 2jv1A46 ILE 10 HA 0.01 0.26 0.84 -0.75 4.18 4.53 2jv1A46 ILE 10 HB 0.01 0.02 0.01 -0.04 1.89 1.89 2jv1A46 ILE 10 HG12 0.01 -0.01 0.02 -0.04 1.49 1.48 2jv1A46 ILE 10 HG13 0.01 0.08 0.10 -0.04 1.21 1.36 2jv1A46 ILE 10 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.85 2jv1A46 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2jv1A46 CYS 11 H 0.01 0.26 0.18 -0.55 8.50 8.41 2jv1A46 CYS 11 HA 0.03 0.11 0.71 -0.75 4.58 4.69 2jv1A46 CYS 11 HB2 0.03 -0.08 0.05 -0.04 2.97 2.93 2jv1A46 CYS 11 HB3 0.02 0.10 -0.34 -0.04 2.97 2.71 2jv1A46 SER 12 H 0.05 0.15 0.16 -0.55 8.46 8.28 2jv1A46 SER 12 HA 0.03 0.23 0.77 -0.75 4.49 4.76 2jv1A46 SER 12 HB2 0.13 -0.07 0.08 -0.04 3.95 4.05 2jv1A46 SER 12 HB3 0.20 -0.03 0.08 -0.04 3.93 4.14 2jv1A46 LEU 13 H -0.11 0.25 0.19 -0.55 8.37 8.15 2jv1A46 LEU 13 HA -0.08 0.11 0.41 -0.75 4.35 4.04 2jv1A46 LEU 13 HB2 -0.49 -0.00 0.14 -0.04 1.64 1.25 2jv1A46 LEU 13 HB3 -0.22 0.07 0.09 -0.04 1.64 1.53 2jv1A46 LEU 13 HG -0.13 -0.00 0.13 -0.04 1.64 1.60 2jv1A46 LEU 13 HD13 -0.12 0.02 0.03 -0.04 0.93 0.82 2jv1A46 LEU 13 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 2jv1A46 TYR 14 H -0.34 0.09 -0.13 -0.55 8.29 7.36 2jv1A46 TYR 14 HA 0.01 0.12 0.43 -0.75 4.56 4.37 2jv1A46 TYR 14 HB2 0.01 -0.02 0.01 -0.04 3.06 3.03 2jv1A46 TYR 14 HB3 0.01 0.09 0.04 -0.04 2.98 3.07 2jv1A46 TYR 14 HD2 0.01 0.01 0.03 -0.04 7.15 7.15 2jv1A46 TYR 14 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 2jv1A46 GLN 15 H 0.11 0.14 -0.40 -0.55 8.47 7.77 2jv1A46 GLN 15 HA 0.09 0.13 0.63 -0.75 4.36 4.45 2jv1A46 GLN 15 HB2 0.09 0.03 0.17 -0.04 2.15 2.40 2jv1A46 GLN 15 HB3 0.13 0.04 0.06 -0.04 2.02 2.20 2jv1A46 GLN 15 HG2 0.11 -0.10 -0.01 -0.04 2.40 2.37 2jv1A46 GLN 15 HG3 0.08 0.02 0.05 -0.04 2.39 2.49 2jv1A46 GLN 15 HE21 0.07 0.00 0.02 -0.04 6.97 7.02 2jv1A46 GLN 15 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 2jv1A46 LEU 16 H 0.06 0.36 -0.03 -0.55 8.37 8.22 2jv1A46 LEU 16 HA 0.21 0.05 0.53 -0.75 4.35 4.39 2jv1A46 LEU 16 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 2jv1A46 LEU 16 HB3 0.04 0.00 0.02 -0.04 1.64 1.66 2jv1A46 LEU 16 HG 0.01 0.07 -0.12 -0.04 1.64 1.55 2jv1A46 LEU 16 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2jv1A46 LEU 16 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2jv1A46 GLU 17 H 0.04 0.49 -0.17 -0.55 8.60 8.41 2jv1A46 GLU 17 HA 0.03 0.02 0.32 -0.75 4.29 3.91 2jv1A46 GLU 17 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2jv1A46 GLU 17 HB3 0.05 0.13 0.09 -0.04 1.99 2.23 2jv1A46 GLU 17 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 2jv1A46 GLU 17 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 2jv1A46 ASN 18 H 0.02 0.21 -0.53 -0.55 8.53 7.68 2jv1A46 ASN 18 HA -0.10 0.04 0.43 -0.75 4.76 4.37 2jv1A46 ASN 18 HB2 -0.09 -0.02 0.14 -0.04 2.88 2.87 2jv1A46 ASN 18 HB3 -0.34 0.15 0.08 -0.04 2.79 2.63 2jv1A46 ASN 18 HD21 -0.09 -0.01 0.07 -0.04 7.03 6.96 2jv1A46 ASN 18 HD22 -0.13 -0.03 0.05 -0.04 7.74 7.59 2jv1A46 TYR 19 H 0.08 0.41 -0.40 -0.55 8.29 7.84 2jv1A46 TYR 19 HA 0.00 0.10 0.64 -0.75 4.56 4.54 2jv1A46 TYR 19 HB2 0.00 0.15 0.11 -0.04 3.06 3.27 2jv1A46 TYR 19 HB3 0.00 -0.07 0.13 -0.04 2.98 2.99 2jv1A46 TYR 19 HD2 0.00 0.08 0.07 -0.04 7.15 7.26 2jv1A46 TYR 19 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2jv1A46 CYS 20 H 0.04 0.34 -0.25 -0.55 8.50 8.09 2jv1A46 CYS 20 HA 0.04 -0.02 0.60 -0.75 4.58 4.45 2jv1A46 CYS 20 HB2 0.01 0.13 0.07 -0.04 2.97 3.13 2jv1A46 CYS 20 HB3 0.02 -0.04 0.07 -0.04 2.97 2.97 2jv1A46 ASN 21 H 0.02 0.05 0.06 -0.55 8.53 8.12 2jv1A46 ASN 21 HA 0.01 0.16 0.28 -0.75 4.76 4.45 2jv1A46 ASN 21 HB2 0.02 0.03 0.07 -0.04 2.88 2.95 2jv1A46 ASN 21 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 2jv1A46 ASN 21 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2jv1A46 ASN 21 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71