============================================================================= 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 6.379 -3.434 3.528 -99.200 -91.000 TYR 19 0.840 -1.023 2.027 -0.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A4 GLY 1 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 2jv1A4 GLY 1 HA3 -0.04 -0.02 0.16 -0.51 4.01 3.61 2jv1A4 ILE 2 H -0.12 0.19 0.09 -0.55 8.25 7.86 2jv1A4 ILE 2 HA -0.07 0.09 0.24 -0.75 4.18 3.68 2jv1A4 ILE 2 HB -0.24 0.02 0.05 -0.04 1.89 1.68 2jv1A4 ILE 2 HG12 -0.39 0.09 0.02 -0.04 1.49 1.17 2jv1A4 ILE 2 HG13 -0.17 -0.09 0.10 -0.04 1.21 1.01 2jv1A4 ILE 2 HG23 -0.61 0.03 0.02 -0.04 0.93 0.33 2jv1A4 ILE 2 HD13 -0.09 0.02 -0.15 -0.04 0.88 0.62 2jv1A4 VAL 3 H -0.05 0.09 -0.18 -0.55 8.24 7.54 2jv1A4 VAL 3 HA -0.01 0.11 0.45 -0.75 4.13 3.93 2jv1A4 VAL 3 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 2jv1A4 VAL 3 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 2jv1A4 VAL 3 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.89 2jv1A4 GLU 4 H -0.02 0.15 -0.23 -0.55 8.60 7.96 2jv1A4 GLU 4 HA -0.00 0.02 0.37 -0.75 4.29 3.93 2jv1A4 GLU 4 HB2 -0.01 0.25 0.13 -0.04 2.09 2.43 2jv1A4 GLU 4 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 2jv1A4 GLU 4 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2jv1A4 GLU 4 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 2jv1A4 GLN 5 H -0.00 0.50 -0.14 -0.55 8.47 8.28 2jv1A4 GLN 5 HA 0.02 0.02 0.35 -0.75 4.36 3.99 2jv1A4 GLN 5 HB2 0.02 0.04 0.01 -0.04 2.15 2.18 2jv1A4 GLN 5 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2jv1A4 GLN 5 HG2 0.06 0.08 -0.30 -0.04 2.40 2.20 2jv1A4 GLN 5 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 2jv1A4 GLN 5 HE21 0.15 0.05 -0.05 -0.04 6.97 7.08 2jv1A4 GLN 5 HE22 0.32 -0.03 -0.03 -0.04 7.69 7.90 2jv1A4 CYS 6 H 0.02 0.51 -0.19 -0.55 8.50 8.30 2jv1A4 CYS 6 HA 0.04 -0.02 -0.08 -0.75 4.58 3.76 2jv1A4 CYS 6 HB2 0.06 0.05 0.03 -0.04 2.97 3.07 2jv1A4 CYS 6 HB3 0.03 0.02 -0.05 -0.04 2.97 2.93 2jv1A4 CYS 7 H 0.01 0.28 -0.35 -0.55 8.50 7.89 2jv1A4 CYS 7 HA 0.01 0.08 0.72 -0.75 4.58 4.63 2jv1A4 CYS 7 HB2 0.01 -0.06 0.04 -0.04 2.97 2.91 2jv1A4 CYS 7 HB3 0.00 -0.02 0.10 -0.04 2.97 3.02 2jv1A4 THR 8 H 0.01 0.33 0.12 -0.55 8.28 8.19 2jv1A4 THR 8 HA 0.01 0.02 0.54 -0.75 4.39 4.20 2jv1A4 THR 8 HB 0.01 0.12 0.16 -0.04 4.32 4.57 2jv1A4 THR 8 HG23 0.00 -0.03 0.00 -0.04 1.22 1.16 2jv1A4 SER 9 H 0.01 0.25 -0.04 -0.55 8.46 8.14 2jv1A4 SER 9 HA 0.01 0.10 0.60 -0.75 4.49 4.45 2jv1A4 SER 9 HB2 0.01 -0.07 0.08 -0.04 3.95 3.94 2jv1A4 SER 9 HB3 0.02 0.22 0.21 -0.04 3.93 4.33 2jv1A4 ILE 10 H 0.02 0.06 0.15 -0.55 8.25 7.93 2jv1A4 ILE 10 HA 0.02 0.30 0.82 -0.75 4.18 4.57 2jv1A4 ILE 10 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 2jv1A4 ILE 10 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2jv1A4 ILE 10 HG13 0.02 -0.03 -0.10 -0.04 1.21 1.06 2jv1A4 ILE 10 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 2jv1A4 ILE 10 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2jv1A4 CYS 11 H 0.03 0.30 0.22 -0.55 8.50 8.50 2jv1A4 CYS 11 HA 0.04 0.09 0.35 -0.75 4.58 4.31 2jv1A4 CYS 11 HB2 0.08 -0.09 0.15 -0.04 2.97 3.07 2jv1A4 CYS 11 HB3 0.07 0.12 -0.25 -0.04 2.97 2.87 2jv1A4 SER 12 H 0.03 0.15 0.16 -0.55 8.46 8.26 2jv1A4 SER 12 HA 0.03 0.25 0.81 -0.75 4.49 4.83 2jv1A4 SER 12 HB2 0.06 -0.02 0.09 -0.04 3.95 4.04 2jv1A4 SER 12 HB3 0.06 -0.07 0.09 -0.04 3.93 3.97 2jv1A4 LEU 13 H 0.03 0.26 0.20 -0.55 8.37 8.31 2jv1A4 LEU 13 HA 0.01 0.11 0.41 -0.75 4.35 4.13 2jv1A4 LEU 13 HB2 0.04 0.00 0.14 -0.04 1.64 1.78 2jv1A4 LEU 13 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 2jv1A4 LEU 13 HG 0.02 0.00 0.13 -0.04 1.64 1.75 2jv1A4 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2jv1A4 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2jv1A4 TYR 14 H 0.13 0.09 -0.19 -0.55 8.29 7.76 2jv1A4 TYR 14 HA -0.06 0.13 0.50 -0.75 4.56 4.38 2jv1A4 TYR 14 HB2 -0.04 0.02 0.08 -0.04 3.06 3.08 2jv1A4 TYR 14 HB3 -0.05 -0.02 0.02 -0.04 2.98 2.90 2jv1A4 TYR 14 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.00 2jv1A4 TYR 14 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.78 2jv1A4 GLN 15 H -0.04 0.29 -0.34 -0.55 8.47 7.84 2jv1A4 GLN 15 HA -0.47 0.13 0.65 -0.75 4.36 3.92 2jv1A4 GLN 15 HB2 -0.08 0.08 0.20 -0.04 2.15 2.31 2jv1A4 GLN 15 HB3 -0.31 0.05 0.06 -0.04 2.02 1.78 2jv1A4 GLN 15 HG2 -0.08 0.08 0.02 -0.04 2.40 2.38 2jv1A4 GLN 15 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 2jv1A4 GLN 15 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 2jv1A4 GLN 15 HE22 0.06 0.08 0.03 -0.04 7.69 7.83 2jv1A4 LEU 16 H -0.11 0.38 0.00 -0.55 8.37 8.10 2jv1A4 LEU 16 HA 0.05 0.06 0.43 -0.75 4.35 4.14 2jv1A4 LEU 16 HB2 -0.01 0.04 0.17 -0.04 1.64 1.81 2jv1A4 LEU 16 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 2jv1A4 LEU 16 HG 0.11 0.01 -0.01 -0.04 1.64 1.71 2jv1A4 LEU 16 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 2jv1A4 LEU 16 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 2jv1A4 GLU 17 H -0.13 0.50 -0.19 -0.55 8.60 8.23 2jv1A4 GLU 17 HA -0.07 0.03 0.42 -0.75 4.29 3.91 2jv1A4 GLU 17 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 2jv1A4 GLU 17 HB3 -0.23 0.10 0.13 -0.04 1.99 1.95 2jv1A4 GLU 17 HG2 -0.10 0.04 -0.06 -0.04 2.34 2.18 2jv1A4 GLU 17 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2jv1A4 ASN 18 H -0.41 0.26 -0.31 -0.55 8.53 7.53 2jv1A4 ASN 18 HA -0.21 0.05 0.52 -0.75 4.76 4.36 2jv1A4 ASN 18 HB2 -0.47 -0.01 0.17 -0.04 2.88 2.53 2jv1A4 ASN 18 HB3 -0.58 0.09 0.20 -0.04 2.79 2.45 2jv1A4 ASN 18 HD21 -0.28 0.02 -0.11 -0.04 7.03 6.62 2jv1A4 ASN 18 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 2jv1A4 TYR 19 H -0.27 0.27 -0.38 -0.55 8.29 7.35 2jv1A4 TYR 19 HA -0.04 0.07 0.55 -0.75 4.56 4.39 2jv1A4 TYR 19 HB2 -0.03 0.08 0.10 -0.04 3.06 3.17 2jv1A4 TYR 19 HB3 -0.02 -0.09 0.11 -0.04 2.98 2.94 2jv1A4 TYR 19 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.97 2jv1A4 TYR 19 HE2 -0.02 -0.04 -0.09 -0.04 6.85 6.67 2jv1A4 CYS 20 H -0.01 0.23 -0.43 -0.55 8.50 7.75 2jv1A4 CYS 20 HA 0.03 -0.05 0.51 -0.75 4.58 4.31 2jv1A4 CYS 20 HB2 -0.02 0.17 0.08 -0.04 2.97 3.17 2jv1A4 CYS 20 HB3 -0.00 -0.14 0.03 -0.04 2.97 2.82 2jv1A4 ASN 21 H 0.01 0.06 0.08 -0.55 8.53 8.13 2jv1A4 ASN 21 HA 0.01 0.15 0.29 -0.75 4.76 4.46 2jv1A4 ASN 21 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2jv1A4 ASN 21 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 2jv1A4 ASN 21 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 2jv1A4 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72