============================================================================= 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 5.496 -2.511 3.685 -99.200 -91.000 TYR 19 0.840 -3.688 3.265 -1.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A16 GLY 1 HA2 0.07 -0.02 0.22 -0.51 4.01 3.77 2jv1A16 GLY 1 HA3 0.02 -0.01 0.19 -0.51 4.01 3.70 2jv1A16 ILE 2 H -0.34 0.21 0.09 -0.55 8.25 7.66 2jv1A16 ILE 2 HA -0.25 0.08 0.20 -0.75 4.18 3.45 2jv1A16 ILE 2 HB -1.64 0.10 0.08 -0.04 1.89 0.38 2jv1A16 ILE 2 HG12 -0.25 -0.01 -0.17 -0.04 1.49 1.03 2jv1A16 ILE 2 HG13 -0.26 -0.05 -0.04 -0.04 1.21 0.83 2jv1A16 ILE 2 HG23 -0.50 0.02 0.04 -0.04 0.93 0.45 2jv1A16 ILE 2 HD13 -0.26 0.03 -0.05 -0.04 0.88 0.56 2jv1A16 VAL 3 H -0.14 0.12 -0.13 -0.55 8.24 7.54 2jv1A16 VAL 3 HA -0.08 0.11 0.30 -0.75 4.13 3.71 2jv1A16 VAL 3 HB -0.05 0.00 0.05 -0.04 2.12 2.09 2jv1A16 VAL 3 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 2jv1A16 VAL 3 HG23 -0.07 0.01 0.01 -0.04 0.95 0.87 2jv1A16 GLU 4 H -0.05 0.14 -0.24 -0.55 8.60 7.91 2jv1A16 GLU 4 HA -0.02 0.05 0.58 -0.75 4.29 4.14 2jv1A16 GLU 4 HB2 -0.01 0.15 0.11 -0.04 2.09 2.29 2jv1A16 GLU 4 HB3 -0.01 0.01 0.02 -0.04 1.99 1.98 2jv1A16 GLU 4 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.21 2jv1A16 GLU 4 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2jv1A16 GLN 5 H -0.04 0.53 -0.08 -0.55 8.47 8.33 2jv1A16 GLN 5 HA -0.01 0.01 0.28 -0.75 4.36 3.88 2jv1A16 GLN 5 HB2 -0.01 0.08 -0.00 -0.04 2.15 2.18 2jv1A16 GLN 5 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.91 2jv1A16 GLN 5 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 2jv1A16 GLN 5 HG3 0.00 -0.01 -0.21 -0.04 2.39 2.14 2jv1A16 GLN 5 HE21 0.01 0.49 0.15 -0.04 6.97 7.58 2jv1A16 GLN 5 HE22 0.01 -0.08 0.08 -0.04 7.69 7.67 2jv1A16 CYS 6 H -0.06 0.57 -0.23 -0.55 8.50 8.24 2jv1A16 CYS 6 HA -0.02 -0.03 0.39 -0.75 4.58 4.17 2jv1A16 CYS 6 HB2 -0.06 0.07 0.02 -0.04 2.97 2.97 2jv1A16 CYS 6 HB3 -0.03 -0.02 -0.05 -0.04 2.97 2.83 2jv1A16 CYS 7 H -0.03 0.17 -0.23 -0.55 8.50 7.86 2jv1A16 CYS 7 HA -0.01 0.13 0.70 -0.75 4.58 4.64 2jv1A16 CYS 7 HB2 -0.02 -0.08 0.04 -0.04 2.97 2.86 2jv1A16 CYS 7 HB3 -0.02 0.04 0.16 -0.04 2.97 3.11 2jv1A16 THR 8 H -0.01 0.23 0.20 -0.55 8.28 8.15 2jv1A16 THR 8 HA -0.01 0.06 0.68 -0.75 4.39 4.37 2jv1A16 THR 8 HB -0.01 0.06 0.18 -0.04 4.32 4.52 2jv1A16 THR 8 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 2jv1A16 SER 9 H -0.01 0.41 0.04 -0.55 8.46 8.35 2jv1A16 SER 9 HA -0.00 0.09 0.67 -0.75 4.49 4.50 2jv1A16 SER 9 HB2 -0.00 0.12 0.14 -0.04 3.95 4.16 2jv1A16 SER 9 HB3 0.00 -0.12 0.21 -0.04 3.93 3.99 2jv1A16 ILE 10 H 0.00 0.07 0.17 -0.55 8.25 7.95 2jv1A16 ILE 10 HA -0.00 0.24 0.80 -0.75 4.18 4.46 2jv1A16 ILE 10 HB 0.00 0.01 -0.01 -0.04 1.89 1.86 2jv1A16 ILE 10 HG12 0.01 0.01 0.04 -0.04 1.49 1.50 2jv1A16 ILE 10 HG13 0.00 0.08 0.12 -0.04 1.21 1.38 2jv1A16 ILE 10 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.83 2jv1A16 ILE 10 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 2jv1A16 CYS 11 H 0.00 0.22 0.19 -0.55 8.50 8.37 2jv1A16 CYS 11 HA 0.02 0.13 0.76 -0.75 4.58 4.73 2jv1A16 CYS 11 HB2 0.01 -0.10 -0.01 -0.04 2.97 2.83 2jv1A16 CYS 11 HB3 -0.01 0.13 -0.60 -0.04 2.97 2.45 2jv1A16 SER 12 H 0.05 0.15 0.15 -0.55 8.46 8.27 2jv1A16 SER 12 HA 0.04 0.25 0.85 -0.75 4.49 4.88 2jv1A16 SER 12 HB2 0.06 0.16 0.04 -0.04 3.95 4.17 2jv1A16 SER 12 HB3 0.12 -0.04 0.08 -0.04 3.93 4.06 2jv1A16 LEU 13 H 0.06 0.24 0.20 -0.55 8.37 8.31 2jv1A16 LEU 13 HA 0.04 0.12 0.49 -0.75 4.35 4.24 2jv1A16 LEU 13 HB2 0.06 0.01 0.13 -0.04 1.64 1.80 2jv1A16 LEU 13 HB3 0.04 0.06 0.09 -0.04 1.64 1.79 2jv1A16 LEU 13 HG 0.03 -0.00 0.13 -0.04 1.64 1.75 2jv1A16 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2jv1A16 LEU 13 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2jv1A16 TYR 14 H 0.18 0.06 -0.18 -0.55 8.29 7.80 2jv1A16 TYR 14 HA 0.02 0.13 0.46 -0.75 4.56 4.42 2jv1A16 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2jv1A16 TYR 14 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 2jv1A16 TYR 14 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 2jv1A16 TYR 14 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 2jv1A16 GLN 15 H 0.10 0.21 -0.46 -0.55 8.47 7.79 2jv1A16 GLN 15 HA 0.01 0.14 0.63 -0.75 4.36 4.39 2jv1A16 GLN 15 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 2jv1A16 GLN 15 HB3 0.09 0.06 0.04 -0.04 2.02 2.16 2jv1A16 GLN 15 HG2 0.12 0.08 -0.01 -0.04 2.40 2.55 2jv1A16 GLN 15 HG3 0.16 -0.11 -0.02 -0.04 2.39 2.38 2jv1A16 GLN 15 HE21 0.08 0.03 0.00 -0.04 6.97 7.04 2jv1A16 GLN 15 HE22 0.06 0.08 0.03 -0.04 7.69 7.81 2jv1A16 LEU 16 H 0.03 0.36 -0.01 -0.55 8.37 8.21 2jv1A16 LEU 16 HA 0.02 0.06 0.52 -0.75 4.35 4.19 2jv1A16 LEU 16 HB2 0.02 0.03 0.21 -0.04 1.64 1.86 2jv1A16 LEU 16 HB3 0.01 0.02 -0.02 -0.04 1.64 1.62 2jv1A16 LEU 16 HG -0.02 0.00 0.01 -0.04 1.64 1.58 2jv1A16 LEU 16 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2jv1A16 LEU 16 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 2jv1A16 GLU 17 H -0.01 0.51 -0.15 -0.55 8.60 8.40 2jv1A16 GLU 17 HA -0.01 0.03 0.36 -0.75 4.29 3.91 2jv1A16 GLU 17 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2jv1A16 GLU 17 HB3 -0.13 0.07 0.07 -0.04 1.99 1.96 2jv1A16 GLU 17 HG2 -0.07 0.05 -0.06 -0.04 2.34 2.22 2jv1A16 GLU 17 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 2jv1A16 ASN 18 H -0.11 0.20 -0.40 -0.55 8.53 7.67 2jv1A16 ASN 18 HA -0.15 0.07 0.49 -0.75 4.76 4.42 2jv1A16 ASN 18 HB2 -0.24 0.04 0.18 -0.04 2.88 2.83 2jv1A16 ASN 18 HB3 -0.01 0.09 0.16 -0.04 2.79 2.99 2jv1A16 ASN 18 HD21 -0.10 0.02 -0.10 -0.04 7.03 6.80 2jv1A16 ASN 18 HD22 -0.14 -0.04 -0.01 -0.04 7.74 7.51 2jv1A16 TYR 19 H 0.15 0.30 -0.43 -0.55 8.29 7.76 2jv1A16 TYR 19 HA -0.03 0.07 0.64 -0.75 4.56 4.49 2jv1A16 TYR 19 HB2 -0.03 0.12 0.17 -0.04 3.06 3.28 2jv1A16 TYR 19 HB3 -0.02 -0.08 0.16 -0.04 2.98 3.00 2jv1A16 TYR 19 HD2 -0.02 0.11 0.03 -0.04 7.15 7.23 2jv1A16 TYR 19 HE2 -0.01 0.00 0.00 -0.04 6.85 6.80 2jv1A16 CYS 20 H -0.00 0.38 -0.52 -0.55 8.50 7.81 2jv1A16 CYS 20 HA 0.02 0.08 0.77 -0.75 4.58 4.69 2jv1A16 CYS 20 HB2 -0.01 0.16 0.10 -0.04 2.97 3.18 2jv1A16 CYS 20 HB3 0.00 -0.16 0.10 -0.04 2.97 2.87 2jv1A16 ASN 21 H -0.01 0.08 0.05 -0.55 8.53 8.11 2jv1A16 ASN 21 HA -0.02 0.14 0.28 -0.75 4.76 4.40 2jv1A16 ASN 21 HB2 -0.01 0.01 0.07 -0.04 2.88 2.92 2jv1A16 ASN 21 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 2jv1A16 ASN 21 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 2jv1A16 ASN 21 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70