============================================================================= 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 7.967 -0.896 1.588 -99.200 -91.000 TYR 19 0.840 -4.516 2.805 -1.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A20 GLY 1 HA2 0.06 0.05 0.19 -0.51 4.01 3.79 2jv1A20 GLY 1 HA3 0.17 -0.02 0.22 -0.51 4.01 3.87 2jv1A20 ILE 2 H -0.13 0.19 0.10 -0.55 8.25 7.86 2jv1A20 ILE 2 HA -0.12 0.15 0.65 -0.75 4.18 4.11 2jv1A20 ILE 2 HB -0.26 -0.02 0.05 -0.04 1.89 1.61 2jv1A20 ILE 2 HG12 -1.28 -0.01 0.08 -0.04 1.49 0.24 2jv1A20 ILE 2 HG13 -0.41 -0.01 -0.18 -0.04 1.21 0.57 2jv1A20 ILE 2 HG23 -0.27 0.04 -0.02 -0.04 0.93 0.64 2jv1A20 ILE 2 HD13 -0.66 0.02 -0.02 -0.04 0.88 0.18 2jv1A20 VAL 3 H -0.08 0.19 -0.07 -0.55 8.24 7.74 2jv1A20 VAL 3 HA -0.08 0.09 0.17 -0.75 4.13 3.55 2jv1A20 VAL 3 HB -0.00 0.01 0.06 -0.04 2.12 2.16 2jv1A20 VAL 3 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2jv1A20 VAL 3 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2jv1A20 GLU 4 H -0.02 0.17 -0.19 -0.55 8.60 8.01 2jv1A20 GLU 4 HA -0.02 0.09 0.45 -0.75 4.29 4.06 2jv1A20 GLU 4 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2jv1A20 GLU 4 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2jv1A20 GLU 4 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 2jv1A20 GLU 4 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.27 2jv1A20 GLN 5 H -0.04 0.17 -0.45 -0.55 8.47 7.60 2jv1A20 GLN 5 HA -0.03 0.06 0.45 -0.75 4.36 4.08 2jv1A20 GLN 5 HB2 -0.04 0.05 0.09 -0.04 2.15 2.21 2jv1A20 GLN 5 HB3 -0.07 0.07 0.14 -0.04 2.02 2.13 2jv1A20 GLN 5 HG2 -0.05 0.05 -0.20 -0.04 2.40 2.16 2jv1A20 GLN 5 HG3 -0.03 -0.02 0.01 -0.04 2.39 2.30 2jv1A20 GLN 5 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2jv1A20 GLN 5 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2jv1A20 CYS 6 H -0.07 0.61 -0.03 -0.55 8.50 8.46 2jv1A20 CYS 6 HA -0.06 0.01 0.26 -0.75 4.58 4.04 2jv1A20 CYS 6 HB2 -0.07 0.11 0.04 -0.04 2.97 3.01 2jv1A20 CYS 6 HB3 -0.06 -0.02 -0.02 -0.04 2.97 2.82 2jv1A20 CYS 7 H -0.04 0.06 -0.68 -0.55 8.50 7.29 2jv1A20 CYS 7 HA -0.02 0.07 0.61 -0.75 4.58 4.48 2jv1A20 CYS 7 HB2 -0.02 0.11 0.10 -0.04 2.97 3.12 2jv1A20 CYS 7 HB3 -0.02 0.03 0.17 -0.04 2.97 3.10 2jv1A20 THR 8 H -0.02 0.49 0.08 -0.55 8.28 8.27 2jv1A20 THR 8 HA -0.01 0.02 0.43 -0.75 4.39 4.08 2jv1A20 THR 8 HB -0.01 -0.07 0.09 -0.04 4.32 4.29 2jv1A20 THR 8 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2jv1A20 SER 9 H -0.03 0.49 -0.12 -0.55 8.46 8.25 2jv1A20 SER 9 HA -0.02 0.07 0.56 -0.75 4.49 4.35 2jv1A20 SER 9 HB2 -0.02 -0.02 -0.13 -0.04 3.95 3.74 2jv1A20 SER 9 HB3 -0.03 0.09 0.01 -0.04 3.93 3.97 2jv1A20 ILE 10 H -0.03 0.06 0.13 -0.55 8.25 7.86 2jv1A20 ILE 10 HA -0.04 0.18 0.78 -0.75 4.18 4.35 2jv1A20 ILE 10 HB -0.04 0.01 0.03 -0.04 1.89 1.85 2jv1A20 ILE 10 HG12 -0.02 -0.01 0.11 -0.04 1.49 1.52 2jv1A20 ILE 10 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.09 2jv1A20 ILE 10 HG23 -0.02 0.01 0.01 -0.04 0.93 0.89 2jv1A20 ILE 10 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2jv1A20 CYS 11 H -0.06 0.28 0.23 -0.55 8.50 8.40 2jv1A20 CYS 11 HA -0.12 0.10 0.51 -0.75 4.58 4.32 2jv1A20 CYS 11 HB2 -0.14 -0.10 0.10 -0.04 2.97 2.79 2jv1A20 CYS 11 HB3 -0.10 0.10 -0.21 -0.04 2.97 2.73 2jv1A20 SER 12 H -0.27 0.12 0.15 -0.55 8.46 7.91 2jv1A20 SER 12 HA -0.14 0.26 0.81 -0.75 4.49 4.66 2jv1A20 SER 12 HB2 -0.29 -0.05 0.15 -0.04 3.95 3.72 2jv1A20 SER 12 HB3 -0.32 0.14 0.01 -0.04 3.93 3.72 2jv1A20 LEU 13 H -0.06 0.22 0.19 -0.55 8.37 8.17 2jv1A20 LEU 13 HA -0.04 0.14 0.51 -0.75 4.35 4.21 2jv1A20 LEU 13 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 2jv1A20 LEU 13 HB3 0.02 0.07 0.09 -0.04 1.64 1.77 2jv1A20 LEU 13 HG -0.01 -0.01 0.12 -0.04 1.64 1.70 2jv1A20 LEU 13 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2jv1A20 LEU 13 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 2jv1A20 TYR 14 H 0.06 0.09 -0.06 -0.55 8.29 7.83 2jv1A20 TYR 14 HA 0.00 0.15 0.52 -0.75 4.56 4.47 2jv1A20 TYR 14 HB2 0.00 0.09 0.06 -0.04 3.06 3.18 2jv1A20 TYR 14 HB3 -0.00 0.02 0.09 -0.04 2.98 3.05 2jv1A20 TYR 14 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.01 2jv1A20 TYR 14 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.83 2jv1A20 GLN 15 H -0.52 -0.02 -0.34 -0.55 8.47 7.04 2jv1A20 GLN 15 HA -0.05 0.14 0.57 -0.75 4.36 4.26 2jv1A20 GLN 15 HB2 -0.32 -0.09 0.17 -0.04 2.15 1.88 2jv1A20 GLN 15 HB3 -0.18 0.07 0.05 -0.04 2.02 1.92 2jv1A20 GLN 15 HG2 -0.10 0.08 0.04 -0.04 2.40 2.37 2jv1A20 GLN 15 HG3 -0.67 -0.07 0.00 -0.04 2.39 1.61 2jv1A20 GLN 15 HE21 -0.55 -0.10 0.07 -0.04 6.97 6.35 2jv1A20 GLN 15 HE22 -0.18 0.15 0.03 -0.04 7.69 7.65 2jv1A20 LEU 16 H -0.12 0.39 -0.13 -0.55 8.37 7.96 2jv1A20 LEU 16 HA -0.11 0.05 0.58 -0.75 4.35 4.12 2jv1A20 LEU 16 HB2 -0.04 0.08 0.18 -0.04 1.64 1.83 2jv1A20 LEU 16 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 2jv1A20 LEU 16 HG -0.10 0.08 -0.04 -0.04 1.64 1.55 2jv1A20 LEU 16 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2jv1A20 LEU 16 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.71 2jv1A20 GLU 17 H 0.02 0.48 -0.12 -0.55 8.60 8.44 2jv1A20 GLU 17 HA 0.05 0.01 0.33 -0.75 4.29 3.93 2jv1A20 GLU 17 HB2 0.06 0.02 0.13 -0.04 2.09 2.25 2jv1A20 GLU 17 HB3 0.08 0.08 0.13 -0.04 1.99 2.24 2jv1A20 GLU 17 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 2jv1A20 GLU 17 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 2jv1A20 ASN 18 H 0.06 0.23 -0.50 -0.55 8.53 7.78 2jv1A20 ASN 18 HA 0.09 0.04 0.43 -0.75 4.76 4.56 2jv1A20 ASN 18 HB2 0.09 -0.02 0.13 -0.04 2.88 3.04 2jv1A20 ASN 18 HB3 0.09 0.15 0.07 -0.04 2.79 3.05 2jv1A20 ASN 18 HD21 0.08 -0.01 0.06 -0.04 7.03 7.12 2jv1A20 ASN 18 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 2jv1A20 TYR 19 H 0.19 0.41 -0.35 -0.55 8.29 7.99 2jv1A20 TYR 19 HA 0.00 0.08 0.68 -0.75 4.56 4.57 2jv1A20 TYR 19 HB2 -0.00 0.14 0.14 -0.04 3.06 3.30 2jv1A20 TYR 19 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.95 2jv1A20 TYR 19 HD2 -0.00 0.03 -0.13 -0.04 7.15 7.00 2jv1A20 TYR 19 HE2 -0.00 -0.00 0.02 -0.04 6.85 6.82 2jv1A20 CYS 20 H 0.10 0.32 -0.23 -0.55 8.50 8.15 2jv1A20 CYS 20 HA 0.05 -0.04 0.57 -0.75 4.58 4.40 2jv1A20 CYS 20 HB2 0.04 0.19 0.08 -0.04 2.97 3.24 2jv1A20 CYS 20 HB3 0.03 -0.05 0.07 -0.04 2.97 2.98 2jv1A20 ASN 21 H 0.02 0.02 0.06 -0.55 8.53 8.08 2jv1A20 ASN 21 HA 0.00 0.22 0.53 -0.75 4.76 4.76 2jv1A20 ASN 21 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 2jv1A20 ASN 21 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 2jv1A20 ASN 21 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 2jv1A20 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71