============================================================================= 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 8.316 -4.908 1.574 -99.200 -91.000 TYR 19 0.840 -3.870 2.888 -0.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A7 GLY 1 HA2 0.11 0.04 0.14 -0.51 4.01 3.79 2jv1A7 GLY 1 HA3 0.11 -0.00 0.18 -0.51 4.01 3.79 2jv1A7 ILE 2 H -0.66 0.22 0.08 -0.55 8.25 7.34 2jv1A7 ILE 2 HA -0.29 0.06 0.08 -0.75 4.18 3.28 2jv1A7 ILE 2 HB -1.66 0.09 0.11 -0.04 1.89 0.39 2jv1A7 ILE 2 HG12 -0.22 -0.09 -0.00 -0.04 1.49 1.14 2jv1A7 ILE 2 HG13 -0.26 0.00 0.04 -0.04 1.21 0.95 2jv1A7 ILE 2 HG23 -0.45 0.02 -0.03 -0.04 0.93 0.43 2jv1A7 ILE 2 HD13 -0.16 0.01 -0.17 -0.04 0.88 0.52 2jv1A7 VAL 3 H -0.14 0.16 -0.35 -0.55 8.24 7.36 2jv1A7 VAL 3 HA -0.07 0.01 0.40 -0.75 4.13 3.72 2jv1A7 VAL 3 HB -0.03 0.10 0.00 -0.04 2.12 2.15 2jv1A7 VAL 3 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2jv1A7 VAL 3 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 2jv1A7 GLU 4 H -0.06 0.67 -0.09 -0.55 8.60 8.57 2jv1A7 GLU 4 HA -0.03 0.04 0.39 -0.75 4.29 3.94 2jv1A7 GLU 4 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2jv1A7 GLU 4 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 2jv1A7 GLU 4 HG2 -0.04 0.09 -0.09 -0.04 2.34 2.26 2jv1A7 GLU 4 HG3 -0.02 -0.05 -0.22 -0.04 2.34 2.01 2jv1A7 GLN 5 H -0.07 0.34 -0.41 -0.55 8.47 7.78 2jv1A7 GLN 5 HA -0.03 0.15 0.76 -0.75 4.36 4.49 2jv1A7 GLN 5 HB2 -0.04 -0.01 -0.01 -0.04 2.15 2.05 2jv1A7 GLN 5 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 2jv1A7 GLN 5 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.23 2jv1A7 GLN 5 HG3 -0.03 0.05 -0.34 -0.04 2.39 2.02 2jv1A7 GLN 5 HE21 -0.01 0.55 0.02 -0.04 6.97 7.49 2jv1A7 GLN 5 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.58 2jv1A7 CYS 6 H -0.07 0.58 0.13 -0.55 8.50 8.58 2jv1A7 CYS 6 HA -0.03 -0.01 0.13 -0.75 4.58 3.92 2jv1A7 CYS 6 HB2 -0.07 -0.01 0.03 -0.04 2.97 2.88 2jv1A7 CYS 6 HB3 -0.04 0.02 -0.05 -0.04 2.97 2.86 2jv1A7 CYS 7 H -0.04 0.35 -0.18 -0.55 8.50 8.09 2jv1A7 CYS 7 HA -0.02 0.12 0.70 -0.75 4.58 4.63 2jv1A7 CYS 7 HB2 -0.02 -0.08 0.07 -0.04 2.97 2.90 2jv1A7 CYS 7 HB3 -0.02 0.06 0.11 -0.04 2.97 3.07 2jv1A7 THR 8 H -0.02 0.07 -0.16 -0.55 8.28 7.62 2jv1A7 THR 8 HA -0.01 0.00 0.37 -0.75 4.39 4.00 2jv1A7 THR 8 HB -0.01 0.13 0.03 -0.04 4.32 4.43 2jv1A7 THR 8 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2jv1A7 SER 9 H -0.02 0.48 -0.24 -0.55 8.46 8.14 2jv1A7 SER 9 HA -0.01 0.09 0.59 -0.75 4.49 4.40 2jv1A7 SER 9 HB2 -0.01 0.01 -0.20 -0.04 3.95 3.71 2jv1A7 SER 9 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 2jv1A7 ILE 10 H -0.01 0.08 0.11 -0.55 8.25 7.88 2jv1A7 ILE 10 HA -0.01 0.15 0.76 -0.75 4.18 4.33 2jv1A7 ILE 10 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 2jv1A7 ILE 10 HG12 -0.00 0.06 0.01 -0.04 1.49 1.52 2jv1A7 ILE 10 HG13 -0.00 -0.02 -0.02 -0.04 1.21 1.13 2jv1A7 ILE 10 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2jv1A7 ILE 10 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 2jv1A7 CYS 11 H -0.01 0.27 0.18 -0.55 8.50 8.39 2jv1A7 CYS 11 HA -0.00 0.13 0.59 -0.75 4.58 4.54 2jv1A7 CYS 11 HB2 -0.03 -0.07 0.07 -0.04 2.97 2.90 2jv1A7 CYS 11 HB3 -0.04 0.04 -0.18 -0.04 2.97 2.75 2jv1A7 SER 12 H 0.02 0.14 0.12 -0.55 8.46 8.19 2jv1A7 SER 12 HA 0.02 0.24 0.74 -0.75 4.49 4.74 2jv1A7 SER 12 HB2 0.10 -0.03 0.09 -0.04 3.95 4.06 2jv1A7 SER 12 HB3 0.14 -0.05 0.10 -0.04 3.93 4.07 2jv1A7 LEU 13 H -0.05 0.24 0.19 -0.55 8.37 8.21 2jv1A7 LEU 13 HA -0.07 0.11 0.40 -0.75 4.35 4.04 2jv1A7 LEU 13 HB2 -0.36 -0.01 0.14 -0.04 1.64 1.37 2jv1A7 LEU 13 HB3 -0.21 0.07 0.09 -0.04 1.64 1.54 2jv1A7 LEU 13 HG -0.08 -0.01 0.13 -0.04 1.64 1.64 2jv1A7 LEU 13 HD13 -0.11 0.02 0.04 -0.04 0.93 0.84 2jv1A7 LEU 13 HD23 -0.05 0.02 0.01 -0.04 0.89 0.82 2jv1A7 TYR 14 H -0.08 0.09 -0.15 -0.55 8.29 7.60 2jv1A7 TYR 14 HA 0.02 0.13 0.48 -0.75 4.56 4.44 2jv1A7 TYR 14 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 2jv1A7 TYR 14 HB3 0.01 0.09 0.03 -0.04 2.98 3.07 2jv1A7 TYR 14 HD2 0.01 -0.00 0.03 -0.04 7.15 7.14 2jv1A7 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 2jv1A7 GLN 15 H 0.10 0.16 -0.37 -0.55 8.47 7.82 2jv1A7 GLN 15 HA 0.10 0.13 0.61 -0.75 4.36 4.44 2jv1A7 GLN 15 HB2 0.03 0.07 0.18 -0.04 2.15 2.38 2jv1A7 GLN 15 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 2jv1A7 GLN 15 HG2 0.06 0.08 0.02 -0.04 2.40 2.52 2jv1A7 GLN 15 HG3 0.08 -0.10 0.03 -0.04 2.39 2.36 2jv1A7 GLN 15 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 2jv1A7 GLN 15 HE22 0.01 0.08 0.02 -0.04 7.69 7.76 2jv1A7 LEU 16 H 0.02 0.44 -0.03 -0.55 8.37 8.26 2jv1A7 LEU 16 HA 0.05 0.04 0.45 -0.75 4.35 4.14 2jv1A7 LEU 16 HB2 -0.01 0.10 0.15 -0.04 1.64 1.83 2jv1A7 LEU 16 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 2jv1A7 LEU 16 HG -0.02 0.07 -0.11 -0.04 1.64 1.55 2jv1A7 LEU 16 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2jv1A7 LEU 16 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2jv1A7 GLU 17 H 0.03 0.48 -0.18 -0.55 8.60 8.38 2jv1A7 GLU 17 HA 0.03 0.03 0.40 -0.75 4.29 4.01 2jv1A7 GLU 17 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 2jv1A7 GLU 17 HB3 0.08 0.07 0.15 -0.04 1.99 2.25 2jv1A7 GLU 17 HG2 0.05 0.04 -0.09 -0.04 2.34 2.30 2jv1A7 GLU 17 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2jv1A7 ASN 18 H 0.10 0.35 -0.21 -0.55 8.53 8.22 2jv1A7 ASN 18 HA 0.05 0.05 0.51 -0.75 4.76 4.61 2jv1A7 ASN 18 HB2 0.09 0.01 0.18 -0.04 2.88 3.12 2jv1A7 ASN 18 HB3 0.13 0.07 0.17 -0.04 2.79 3.12 2jv1A7 ASN 18 HD21 0.17 0.00 -0.07 -0.04 7.03 7.09 2jv1A7 ASN 18 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.72 2jv1A7 TYR 19 H 0.19 0.23 -0.55 -0.55 8.29 7.61 2jv1A7 TYR 19 HA 0.01 0.09 0.64 -0.75 4.56 4.54 2jv1A7 TYR 19 HB2 0.01 0.11 0.13 -0.04 3.06 3.27 2jv1A7 TYR 19 HB3 0.00 -0.04 0.09 -0.04 2.98 2.99 2jv1A7 TYR 19 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 2jv1A7 TYR 19 HE2 0.01 0.03 0.03 -0.04 6.85 6.87 2jv1A7 CYS 20 H 0.05 0.32 -0.39 -0.55 8.50 7.93 2jv1A7 CYS 20 HA 0.02 -0.04 0.64 -0.75 4.58 4.45 2jv1A7 CYS 20 HB2 0.01 0.17 0.09 -0.04 2.97 3.21 2jv1A7 CYS 20 HB3 0.01 -0.11 0.04 -0.04 2.97 2.86 2jv1A7 ASN 21 H -0.00 0.04 0.07 -0.55 8.53 8.09 2jv1A7 ASN 21 HA -0.03 0.22 0.56 -0.75 4.76 4.76 2jv1A7 ASN 21 HB2 -0.03 0.07 -0.02 -0.04 2.88 2.85 2jv1A7 ASN 21 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 2jv1A7 ASN 21 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 2jv1A7 ASN 21 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70