============================================================================= 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 4.199 -2.229 4.444 -99.200 -91.000 TYR 19 0.840 -4.110 3.075 -1.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A29 GLY 1 HA2 0.04 0.05 0.16 -0.51 4.01 3.75 2jv1A29 GLY 1 HA3 0.03 -0.00 0.18 -0.51 4.01 3.71 2jv1A29 ILE 2 H -0.07 0.20 0.09 -0.55 8.25 7.92 2jv1A29 ILE 2 HA -0.12 0.06 0.21 -0.75 4.18 3.58 2jv1A29 ILE 2 HB -0.57 0.06 0.09 -0.04 1.89 1.43 2jv1A29 ILE 2 HG12 -0.26 0.01 -0.13 -0.04 1.49 1.07 2jv1A29 ILE 2 HG13 -0.17 -0.06 0.00 -0.04 1.21 0.94 2jv1A29 ILE 2 HG23 -0.89 0.03 0.01 -0.04 0.93 0.04 2jv1A29 ILE 2 HD13 -0.32 0.01 -0.17 -0.04 0.88 0.36 2jv1A29 VAL 3 H -0.13 0.11 -0.13 -0.55 8.24 7.55 2jv1A29 VAL 3 HA -0.08 0.09 0.29 -0.75 4.13 3.67 2jv1A29 VAL 3 HB -0.04 0.01 0.02 -0.04 2.12 2.06 2jv1A29 VAL 3 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 2jv1A29 VAL 3 HG23 -0.08 0.00 0.01 -0.04 0.95 0.85 2jv1A29 GLU 4 H -0.04 0.15 -0.34 -0.55 8.60 7.82 2jv1A29 GLU 4 HA -0.02 0.07 0.56 -0.75 4.29 4.15 2jv1A29 GLU 4 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 2jv1A29 GLU 4 HB3 -0.01 0.28 0.15 -0.04 1.99 2.36 2jv1A29 GLU 4 HG2 -0.01 -0.00 -0.20 -0.04 2.34 2.09 2jv1A29 GLU 4 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2jv1A29 GLN 5 H -0.03 0.66 0.01 -0.55 8.47 8.56 2jv1A29 GLN 5 HA -0.01 0.00 0.20 -0.75 4.36 3.79 2jv1A29 GLN 5 HB2 -0.01 0.08 0.01 -0.04 2.15 2.18 2jv1A29 GLN 5 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 2jv1A29 GLN 5 HG2 -0.01 0.08 -0.14 -0.04 2.40 2.29 2jv1A29 GLN 5 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.31 2jv1A29 GLN 5 HE21 0.00 0.59 0.19 -0.04 6.97 7.72 2jv1A29 GLN 5 HE22 0.02 -0.22 0.08 -0.04 7.69 7.53 2jv1A29 CYS 6 H -0.05 0.65 -0.12 -0.55 8.50 8.43 2jv1A29 CYS 6 HA -0.02 -0.06 0.12 -0.75 4.58 3.86 2jv1A29 CYS 6 HB2 -0.06 0.09 0.00 -0.04 2.97 2.96 2jv1A29 CYS 6 HB3 -0.04 -0.02 -0.04 -0.04 2.97 2.83 2jv1A29 CYS 7 H -0.03 0.20 -0.52 -0.55 8.50 7.61 2jv1A29 CYS 7 HA -0.02 0.11 0.68 -0.75 4.58 4.60 2jv1A29 CYS 7 HB2 -0.02 -0.03 0.04 -0.04 2.97 2.91 2jv1A29 CYS 7 HB3 -0.02 0.07 0.16 -0.04 2.97 3.13 2jv1A29 THR 8 H -0.01 0.59 0.15 -0.55 8.28 8.46 2jv1A29 THR 8 HA -0.01 0.03 0.60 -0.75 4.39 4.27 2jv1A29 THR 8 HB -0.01 0.05 0.02 -0.04 4.32 4.35 2jv1A29 THR 8 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.12 2jv1A29 SER 9 H -0.01 0.39 -0.11 -0.55 8.46 8.18 2jv1A29 SER 9 HA -0.00 0.09 0.61 -0.75 4.49 4.43 2jv1A29 SER 9 HB2 -0.00 -0.03 -0.13 -0.04 3.95 3.74 2jv1A29 SER 9 HB3 -0.00 0.13 0.09 -0.04 3.93 4.11 2jv1A29 ILE 10 H -0.00 0.07 0.14 -0.55 8.25 7.90 2jv1A29 ILE 10 HA -0.00 0.20 0.82 -0.75 4.18 4.44 2jv1A29 ILE 10 HB 0.00 -0.05 0.08 -0.04 1.89 1.88 2jv1A29 ILE 10 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 2jv1A29 ILE 10 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 2jv1A29 ILE 10 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 2jv1A29 ILE 10 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 2jv1A29 CYS 11 H -0.00 0.28 0.18 -0.55 8.50 8.41 2jv1A29 CYS 11 HA 0.01 0.10 0.50 -0.75 4.58 4.44 2jv1A29 CYS 11 HB2 -0.01 -0.09 0.08 -0.04 2.97 2.90 2jv1A29 CYS 11 HB3 -0.02 0.07 -0.22 -0.04 2.97 2.76 2jv1A29 SER 12 H 0.03 0.12 0.13 -0.55 8.46 8.19 2jv1A29 SER 12 HA 0.03 0.26 0.75 -0.75 4.49 4.78 2jv1A29 SER 12 HB2 0.07 -0.02 0.15 -0.04 3.95 4.12 2jv1A29 SER 12 HB3 0.06 0.14 0.03 -0.04 3.93 4.12 2jv1A29 LEU 13 H 0.05 0.22 0.19 -0.55 8.37 8.29 2jv1A29 LEU 13 HA 0.03 0.14 0.54 -0.75 4.35 4.30 2jv1A29 LEU 13 HB2 0.06 -0.01 0.14 -0.04 1.64 1.78 2jv1A29 LEU 13 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 2jv1A29 LEU 13 HG 0.03 -0.02 0.12 -0.04 1.64 1.73 2jv1A29 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2jv1A29 LEU 13 HD23 0.01 0.02 0.00 -0.04 0.89 0.89 2jv1A29 TYR 14 H 0.17 0.08 -0.08 -0.55 8.29 7.90 2jv1A29 TYR 14 HA 0.02 0.14 0.50 -0.75 4.56 4.47 2jv1A29 TYR 14 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 2jv1A29 TYR 14 HB3 0.02 -0.04 0.06 -0.04 2.98 2.98 2jv1A29 TYR 14 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.05 2jv1A29 TYR 14 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2jv1A29 GLN 15 H 0.09 -0.00 -0.34 -0.55 8.47 7.68 2jv1A29 GLN 15 HA -0.04 0.12 0.53 -0.75 4.36 4.22 2jv1A29 GLN 15 HB2 0.03 0.00 0.17 -0.04 2.15 2.32 2jv1A29 GLN 15 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2jv1A29 GLN 15 HG2 0.08 0.08 0.03 -0.04 2.40 2.55 2jv1A29 GLN 15 HG3 0.14 -0.07 -0.01 -0.04 2.39 2.41 2jv1A29 GLN 15 HE21 0.08 0.03 0.00 -0.04 6.97 7.04 2jv1A29 GLN 15 HE22 0.05 0.07 0.01 -0.04 7.69 7.78 2jv1A29 LEU 16 H 0.00 0.41 -0.12 -0.55 8.37 8.12 2jv1A29 LEU 16 HA -0.01 0.06 0.52 -0.75 4.35 4.16 2jv1A29 LEU 16 HB2 0.00 0.08 0.18 -0.04 1.64 1.87 2jv1A29 LEU 16 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 2jv1A29 LEU 16 HG -0.02 0.09 -0.02 -0.04 1.64 1.66 2jv1A29 LEU 16 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2jv1A29 LEU 16 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 2jv1A29 GLU 17 H -0.03 0.49 -0.17 -0.55 8.60 8.34 2jv1A29 GLU 17 HA -0.02 0.01 0.38 -0.75 4.29 3.90 2jv1A29 GLU 17 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 2jv1A29 GLU 17 HB3 -0.16 0.08 0.13 -0.04 1.99 2.00 2jv1A29 GLU 17 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.29 2jv1A29 GLU 17 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.31 2jv1A29 ASN 18 H -0.16 0.33 -0.29 -0.55 8.53 7.86 2jv1A29 ASN 18 HA -0.16 0.06 0.47 -0.75 4.76 4.37 2jv1A29 ASN 18 HB2 -0.30 -0.01 0.15 -0.04 2.88 2.68 2jv1A29 ASN 18 HB3 0.01 0.12 0.13 -0.04 2.79 3.00 2jv1A29 ASN 18 HD21 -0.15 -0.00 0.06 -0.04 7.03 6.89 2jv1A29 ASN 18 HD22 -0.09 -0.03 0.05 -0.04 7.74 7.63 2jv1A29 TYR 19 H 0.15 0.28 -0.48 -0.55 8.29 7.70 2jv1A29 TYR 19 HA -0.04 0.09 0.70 -0.75 4.56 4.56 2jv1A29 TYR 19 HB2 -0.04 0.10 0.15 -0.04 3.06 3.23 2jv1A29 TYR 19 HB3 -0.03 -0.07 0.13 -0.04 2.98 2.97 2jv1A29 TYR 19 HD2 -0.03 0.09 -0.00 -0.04 7.15 7.16 2jv1A29 TYR 19 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.78 2jv1A29 CYS 20 H 0.01 0.32 -0.31 -0.55 8.50 7.97 2jv1A29 CYS 20 HA 0.02 0.04 0.75 -0.75 4.58 4.63 2jv1A29 CYS 20 HB2 -0.01 0.18 0.12 -0.04 2.97 3.22 2jv1A29 CYS 20 HB3 0.00 -0.15 0.09 -0.04 2.97 2.87 2jv1A29 ASN 21 H -0.00 0.07 0.04 -0.55 8.53 8.10 2jv1A29 ASN 21 HA -0.02 0.15 0.34 -0.75 4.76 4.48 2jv1A29 ASN 21 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 2jv1A29 ASN 21 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.82 2jv1A29 ASN 21 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2jv1A29 ASN 21 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71