============================================================================= 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 6.184 -2.579 3.808 -99.200 -91.000 TYR 19 0.840 -2.682 3.218 -1.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A49 GLY 1 HA2 0.18 -0.01 0.23 -0.51 4.01 3.89 2jv1A49 GLY 1 HA3 0.06 0.02 0.17 -0.51 4.01 3.75 2jv1A49 ILE 2 H -0.16 0.22 0.07 -0.55 8.25 7.82 2jv1A49 ILE 2 HA -0.09 0.01 0.12 -0.75 4.18 3.47 2jv1A49 ILE 2 HB -0.23 0.03 -0.03 -0.04 1.89 1.63 2jv1A49 ILE 2 HG12 -1.29 0.01 0.07 -0.04 1.49 0.24 2jv1A49 ILE 2 HG13 -0.41 -0.02 -0.03 -0.04 1.21 0.71 2jv1A49 ILE 2 HG23 -0.18 0.02 -0.05 -0.04 0.93 0.68 2jv1A49 ILE 2 HD13 -0.59 0.03 -0.02 -0.04 0.88 0.25 2jv1A49 VAL 3 H -0.12 0.11 -0.22 -0.55 8.24 7.46 2jv1A49 VAL 3 HA -0.07 0.10 0.26 -0.75 4.13 3.67 2jv1A49 VAL 3 HB -0.04 -0.00 0.03 -0.04 2.12 2.07 2jv1A49 VAL 3 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 2jv1A49 VAL 3 HG23 -0.08 0.00 0.00 -0.04 0.95 0.83 2jv1A49 GLU 4 H -0.03 0.22 -0.11 -0.55 8.60 8.13 2jv1A49 GLU 4 HA -0.01 0.15 0.77 -0.75 4.29 4.44 2jv1A49 GLU 4 HB2 -0.00 0.07 0.13 -0.04 2.09 2.25 2jv1A49 GLU 4 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 2jv1A49 GLU 4 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 2jv1A49 GLU 4 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18 2jv1A49 GLN 5 H -0.02 0.55 0.04 -0.55 8.47 8.49 2jv1A49 GLN 5 HA -0.00 0.02 0.18 -0.75 4.36 3.81 2jv1A49 GLN 5 HB2 0.01 0.11 0.01 -0.04 2.15 2.24 2jv1A49 GLN 5 HB3 -0.00 -0.09 -0.23 -0.04 2.02 1.66 2jv1A49 GLN 5 HG2 0.01 0.06 -0.21 -0.04 2.40 2.21 2jv1A49 GLN 5 HG3 0.01 -0.03 -0.00 -0.04 2.39 2.32 2jv1A49 GLN 5 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 2jv1A49 GLN 5 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2jv1A49 CYS 6 H -0.04 0.54 -0.18 -0.55 8.50 8.28 2jv1A49 CYS 6 HA -0.01 0.00 0.02 -0.75 4.58 3.84 2jv1A49 CYS 6 HB2 -0.05 -0.13 -0.02 -0.04 2.97 2.73 2jv1A49 CYS 6 HB3 -0.05 0.12 -0.08 -0.04 2.97 2.92 2jv1A49 CYS 7 H -0.02 0.08 -0.57 -0.55 8.50 7.44 2jv1A49 CYS 7 HA -0.01 0.10 0.65 -0.75 4.58 4.56 2jv1A49 CYS 7 HB2 -0.02 -0.02 0.02 -0.04 2.97 2.90 2jv1A49 CYS 7 HB3 -0.02 0.08 0.11 -0.04 2.97 3.11 2jv1A49 THR 8 H -0.01 0.45 0.03 -0.55 8.28 8.21 2jv1A49 THR 8 HA -0.00 0.06 0.63 -0.75 4.39 4.32 2jv1A49 THR 8 HB -0.00 -0.05 0.02 -0.04 4.32 4.25 2jv1A49 THR 8 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2jv1A49 SER 9 H -0.00 0.24 -0.05 -0.55 8.46 8.10 2jv1A49 SER 9 HA 0.00 0.11 0.65 -0.75 4.49 4.50 2jv1A49 SER 9 HB2 0.00 0.17 0.21 -0.04 3.95 4.30 2jv1A49 SER 9 HB3 0.01 -0.12 0.21 -0.04 3.93 3.99 2jv1A49 ILE 10 H 0.01 0.11 0.17 -0.55 8.25 7.99 2jv1A49 ILE 10 HA 0.00 0.30 0.82 -0.75 4.18 4.55 2jv1A49 ILE 10 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 2jv1A49 ILE 10 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 2jv1A49 ILE 10 HG13 0.01 -0.04 -0.18 -0.04 1.21 0.96 2jv1A49 ILE 10 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 2jv1A49 ILE 10 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 2jv1A49 CYS 11 H 0.01 0.31 0.20 -0.55 8.50 8.47 2jv1A49 CYS 11 HA 0.03 0.09 0.47 -0.75 4.58 4.41 2jv1A49 CYS 11 HB2 0.03 -0.08 0.11 -0.04 2.97 2.99 2jv1A49 CYS 11 HB3 0.01 0.10 -0.16 -0.04 2.97 2.87 2jv1A49 SER 12 H 0.06 0.14 0.15 -0.55 8.46 8.26 2jv1A49 SER 12 HA 0.04 0.25 0.80 -0.75 4.49 4.83 2jv1A49 SER 12 HB2 0.07 0.14 0.07 -0.04 3.95 4.18 2jv1A49 SER 12 HB3 0.13 -0.06 0.07 -0.04 3.93 4.04 2jv1A49 LEU 13 H 0.06 0.22 0.20 -0.55 8.37 8.30 2jv1A49 LEU 13 HA 0.04 0.12 0.50 -0.75 4.35 4.25 2jv1A49 LEU 13 HB2 0.07 -0.00 0.14 -0.04 1.64 1.80 2jv1A49 LEU 13 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 2jv1A49 LEU 13 HG 0.03 -0.01 0.13 -0.04 1.64 1.75 2jv1A49 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2jv1A49 LEU 13 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2jv1A49 TYR 14 H 0.18 0.06 -0.12 -0.55 8.29 7.85 2jv1A49 TYR 14 HA 0.02 0.13 0.41 -0.75 4.56 4.37 2jv1A49 TYR 14 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 2jv1A49 TYR 14 HB3 0.02 -0.04 0.03 -0.04 2.98 2.94 2jv1A49 TYR 14 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.05 2jv1A49 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2jv1A49 GLN 15 H 0.11 0.12 -0.52 -0.55 8.47 7.63 2jv1A49 GLN 15 HA -0.02 0.16 0.65 -0.75 4.36 4.39 2jv1A49 GLN 15 HB2 0.08 0.05 0.18 -0.04 2.15 2.41 2jv1A49 GLN 15 HB3 0.11 0.04 0.06 -0.04 2.02 2.19 2jv1A49 GLN 15 HG2 0.09 0.09 0.00 -0.04 2.40 2.55 2jv1A49 GLN 15 HG3 0.16 -0.10 -0.03 -0.04 2.39 2.37 2jv1A49 GLN 15 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 2jv1A49 GLN 15 HE22 0.06 0.07 0.02 -0.04 7.69 7.80 2jv1A49 LEU 16 H 0.06 0.43 0.04 -0.55 8.37 8.35 2jv1A49 LEU 16 HA 0.11 0.03 0.46 -0.75 4.35 4.19 2jv1A49 LEU 16 HB2 0.03 0.09 0.17 -0.04 1.64 1.89 2jv1A49 LEU 16 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 2jv1A49 LEU 16 HG 0.01 0.11 -0.06 -0.04 1.64 1.66 2jv1A49 LEU 16 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2jv1A49 LEU 16 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 2jv1A49 GLU 17 H 0.01 0.44 -0.28 -0.55 8.60 8.22 2jv1A49 GLU 17 HA 0.01 0.01 0.31 -0.75 4.29 3.86 2jv1A49 GLU 17 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 2jv1A49 GLU 17 HB3 -0.16 0.16 0.02 -0.04 1.99 1.98 2jv1A49 GLU 17 HG2 -0.06 0.03 -0.01 -0.04 2.34 2.25 2jv1A49 GLU 17 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 2jv1A49 ASN 18 H -0.02 0.33 -0.54 -0.55 8.53 7.75 2jv1A49 ASN 18 HA -0.15 0.05 0.45 -0.75 4.76 4.36 2jv1A49 ASN 18 HB2 -0.17 -0.02 0.15 -0.04 2.88 2.80 2jv1A49 ASN 18 HB3 -0.25 0.09 0.10 -0.04 2.79 2.69 2jv1A49 ASN 18 HD21 -0.16 -0.01 0.07 -0.04 7.03 6.89 2jv1A49 ASN 18 HD22 -0.16 -0.03 0.05 -0.04 7.74 7.57 2jv1A49 TYR 19 H 0.19 0.42 -0.26 -0.55 8.29 8.09 2jv1A49 TYR 19 HA -0.02 0.10 0.60 -0.75 4.56 4.48 2jv1A49 TYR 19 HB2 -0.02 0.13 0.11 -0.04 3.06 3.24 2jv1A49 TYR 19 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 2jv1A49 TYR 19 HD2 -0.02 0.10 0.06 -0.04 7.15 7.25 2jv1A49 TYR 19 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.80 2jv1A49 CYS 20 H 0.03 0.25 -0.30 -0.55 8.50 7.93 2jv1A49 CYS 20 HA 0.03 0.00 0.58 -0.75 4.58 4.44 2jv1A49 CYS 20 HB2 -0.00 0.13 0.04 -0.04 2.97 3.09 2jv1A49 CYS 20 HB3 0.01 -0.04 0.05 -0.04 2.97 2.94 2jv1A49 ASN 21 H 0.01 0.10 0.06 -0.55 8.53 8.15 2jv1A49 ASN 21 HA -0.00 0.18 0.38 -0.75 4.76 4.56 2jv1A49 ASN 21 HB2 0.01 0.04 0.05 -0.04 2.88 2.93 2jv1A49 ASN 21 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 2jv1A49 ASN 21 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2jv1A49 ASN 21 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71