============================================================================= 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 5.464 -3.086 3.667 -99.200 -91.000 TYR 19 0.840 -3.333 2.995 -0.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A31 GLY 1 HA2 -0.07 -0.21 0.19 -0.51 4.01 3.42 2jv1A31 GLY 1 HA3 -0.04 0.05 0.12 -0.51 4.01 3.63 2jv1A31 ILE 2 H -0.22 0.11 0.11 -0.55 8.25 7.70 2jv1A31 ILE 2 HA -0.18 0.04 0.34 -0.75 4.18 3.62 2jv1A31 ILE 2 HB -0.27 0.01 -0.04 -0.04 1.89 1.55 2jv1A31 ILE 2 HG12 -0.52 0.06 0.11 -0.04 1.49 1.10 2jv1A31 ILE 2 HG13 -0.22 -0.03 0.02 -0.04 1.21 0.93 2jv1A31 ILE 2 HG23 -0.81 0.05 -0.05 -0.04 0.93 0.07 2jv1A31 ILE 2 HD13 -0.36 0.03 -0.01 -0.04 0.88 0.49 2jv1A31 VAL 3 H -0.10 0.19 0.08 -0.55 8.24 7.85 2jv1A31 VAL 3 HA -0.06 0.11 0.11 -0.75 4.13 3.52 2jv1A31 VAL 3 HB -0.03 0.02 0.04 -0.04 2.12 2.11 2jv1A31 VAL 3 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 2jv1A31 VAL 3 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 2jv1A31 GLU 4 H -0.04 0.02 -0.32 -0.55 8.60 7.71 2jv1A31 GLU 4 HA -0.02 0.17 0.66 -0.75 4.29 4.34 2jv1A31 GLU 4 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 2jv1A31 GLU 4 HB3 -0.01 0.05 0.04 -0.04 1.99 2.02 2jv1A31 GLU 4 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2jv1A31 GLU 4 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 2jv1A31 GLN 5 H -0.04 0.03 -0.15 -0.55 8.47 7.76 2jv1A31 GLN 5 HA -0.02 0.07 0.28 -0.75 4.36 3.94 2jv1A31 GLN 5 HB2 -0.02 0.11 0.07 -0.04 2.15 2.28 2jv1A31 GLN 5 HB3 -0.04 -0.07 0.10 -0.04 2.02 1.97 2jv1A31 GLN 5 HG2 -0.02 0.02 -0.22 -0.04 2.40 2.14 2jv1A31 GLN 5 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2jv1A31 GLN 5 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2jv1A31 GLN 5 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 2jv1A31 CYS 6 H -0.05 0.56 -0.08 -0.55 8.50 8.38 2jv1A31 CYS 6 HA -0.03 0.02 0.06 -0.75 4.58 3.89 2jv1A31 CYS 6 HB2 -0.06 0.10 -0.09 -0.04 2.97 2.88 2jv1A31 CYS 6 HB3 -0.04 -0.03 -0.03 -0.04 2.97 2.83 2jv1A31 CYS 7 H -0.03 0.01 -0.68 -0.55 8.50 7.25 2jv1A31 CYS 7 HA -0.02 0.08 0.68 -0.75 4.58 4.56 2jv1A31 CYS 7 HB2 -0.02 0.03 0.08 -0.04 2.97 3.02 2jv1A31 CYS 7 HB3 -0.02 0.06 0.16 -0.04 2.97 3.13 2jv1A31 THR 8 H -0.01 0.44 0.06 -0.55 8.28 8.22 2jv1A31 THR 8 HA -0.01 0.02 0.45 -0.75 4.39 4.10 2jv1A31 THR 8 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 2jv1A31 THR 8 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 2jv1A31 SER 9 H -0.01 0.40 0.02 -0.55 8.46 8.32 2jv1A31 SER 9 HA -0.00 0.10 0.67 -0.75 4.49 4.50 2jv1A31 SER 9 HB2 -0.00 0.13 0.10 -0.04 3.95 4.13 2jv1A31 SER 9 HB3 -0.00 -0.14 0.20 -0.04 3.93 3.95 2jv1A31 ILE 10 H -0.00 0.09 0.13 -0.55 8.25 7.93 2jv1A31 ILE 10 HA -0.01 0.31 0.86 -0.75 4.18 4.60 2jv1A31 ILE 10 HB 0.00 0.01 0.06 -0.04 1.89 1.92 2jv1A31 ILE 10 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 2jv1A31 ILE 10 HG13 0.01 -0.04 -0.14 -0.04 1.21 0.99 2jv1A31 ILE 10 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.82 2jv1A31 ILE 10 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 2jv1A31 CYS 11 H -0.00 0.30 0.20 -0.55 8.50 8.45 2jv1A31 CYS 11 HA 0.01 0.11 0.72 -0.75 4.58 4.67 2jv1A31 CYS 11 HB2 -0.02 0.06 0.00 -0.04 2.97 2.97 2jv1A31 CYS 11 HB3 -0.01 -0.03 0.03 -0.04 2.97 2.91 2jv1A31 SER 12 H 0.04 0.11 0.15 -0.55 8.46 8.22 2jv1A31 SER 12 HA 0.03 0.25 0.78 -0.75 4.49 4.80 2jv1A31 SER 12 HB2 0.07 -0.00 0.17 -0.04 3.95 4.14 2jv1A31 SER 12 HB3 0.06 0.14 0.07 -0.04 3.93 4.15 2jv1A31 LEU 13 H 0.05 0.23 0.19 -0.55 8.37 8.29 2jv1A31 LEU 13 HA 0.03 0.14 0.54 -0.75 4.35 4.31 2jv1A31 LEU 13 HB2 0.06 -0.01 0.13 -0.04 1.64 1.78 2jv1A31 LEU 13 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 2jv1A31 LEU 13 HG 0.03 -0.02 0.12 -0.04 1.64 1.73 2jv1A31 LEU 13 HD13 0.02 0.02 0.03 -0.04 0.93 0.97 2jv1A31 LEU 13 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2jv1A31 TYR 14 H 0.17 0.08 -0.09 -0.55 8.29 7.90 2jv1A31 TYR 14 HA 0.02 0.14 0.50 -0.75 4.56 4.47 2jv1A31 TYR 14 HB2 0.01 0.03 0.09 -0.04 3.06 3.16 2jv1A31 TYR 14 HB3 0.01 -0.04 0.07 -0.04 2.98 2.98 2jv1A31 TYR 14 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 2jv1A31 TYR 14 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2jv1A31 GLN 15 H 0.11 -0.00 -0.33 -0.55 8.47 7.70 2jv1A31 GLN 15 HA -0.02 0.13 0.53 -0.75 4.36 4.25 2jv1A31 GLN 15 HB2 0.04 -0.02 0.17 -0.04 2.15 2.30 2jv1A31 GLN 15 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 2jv1A31 GLN 15 HG2 0.09 0.09 0.03 -0.04 2.40 2.57 2jv1A31 GLN 15 HG3 0.15 -0.08 0.00 -0.04 2.39 2.42 2jv1A31 GLN 15 HE21 0.07 0.03 0.02 -0.04 6.97 7.05 2jv1A31 GLN 15 HE22 0.04 0.07 0.04 -0.04 7.69 7.80 2jv1A31 LEU 16 H 0.01 0.37 -0.15 -0.55 8.37 8.05 2jv1A31 LEU 16 HA -0.01 0.06 0.56 -0.75 4.35 4.21 2jv1A31 LEU 16 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 2jv1A31 LEU 16 HB3 0.00 0.00 0.00 -0.04 1.64 1.61 2jv1A31 LEU 16 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 2jv1A31 LEU 16 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2jv1A31 LEU 16 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 2jv1A31 GLU 17 H -0.02 0.48 -0.16 -0.55 8.60 8.34 2jv1A31 GLU 17 HA -0.01 0.03 0.34 -0.75 4.29 3.89 2jv1A31 GLU 17 HB2 -0.01 0.02 0.12 -0.04 2.09 2.19 2jv1A31 GLU 17 HB3 -0.16 0.07 0.16 -0.04 1.99 2.02 2jv1A31 GLU 17 HG2 -0.07 0.03 -0.06 -0.04 2.34 2.20 2jv1A31 GLU 17 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 2jv1A31 ASN 18 H -0.13 0.30 -0.34 -0.55 8.53 7.81 2jv1A31 ASN 18 HA -0.15 0.03 0.43 -0.75 4.76 4.32 2jv1A31 ASN 18 HB2 -0.21 -0.01 0.14 -0.04 2.88 2.76 2jv1A31 ASN 18 HB3 0.06 0.16 0.08 -0.04 2.79 3.05 2jv1A31 ASN 18 HD21 -0.14 -0.01 0.06 -0.04 7.03 6.89 2jv1A31 ASN 18 HD22 -0.09 -0.03 0.04 -0.04 7.74 7.62 2jv1A31 TYR 19 H 0.16 0.32 -0.56 -0.55 8.29 7.66 2jv1A31 TYR 19 HA -0.04 0.11 0.66 -0.75 4.56 4.54 2jv1A31 TYR 19 HB2 -0.03 0.11 0.12 -0.04 3.06 3.21 2jv1A31 TYR 19 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.96 2jv1A31 TYR 19 HD2 -0.03 0.06 -0.04 -0.04 7.15 7.10 2jv1A31 TYR 19 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2jv1A31 CYS 20 H 0.01 0.38 -0.23 -0.55 8.50 8.11 2jv1A31 CYS 20 HA 0.02 -0.02 0.61 -0.75 4.58 4.43 2jv1A31 CYS 20 HB2 -0.02 0.11 0.09 -0.04 2.97 3.11 2jv1A31 CYS 20 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.96 2jv1A31 ASN 21 H 0.00 0.06 0.07 -0.55 8.53 8.11 2jv1A31 ASN 21 HA -0.02 0.18 0.35 -0.75 4.76 4.51 2jv1A31 ASN 21 HB2 -0.00 0.04 0.05 -0.04 2.88 2.93 2jv1A31 ASN 21 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 2jv1A31 ASN 21 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2jv1A31 ASN 21 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71