============================================================================= 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 5.027 -2.285 4.099 -99.200 -91.000 TYR 19 0.840 -3.575 2.786 -0.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A13 GLY 1 HA2 0.02 0.05 0.15 -0.51 4.01 3.72 2jv1A13 GLY 1 HA3 -0.02 -0.02 0.18 -0.51 4.01 3.64 2jv1A13 ILE 2 H -0.14 0.19 0.08 -0.55 8.25 7.83 2jv1A13 ILE 2 HA -0.07 0.07 0.26 -0.75 4.18 3.68 2jv1A13 ILE 2 HB -0.34 0.06 0.10 -0.04 1.89 1.67 2jv1A13 ILE 2 HG12 -0.24 0.11 -0.08 -0.04 1.49 1.23 2jv1A13 ILE 2 HG13 -0.18 -0.01 -0.16 -0.04 1.21 0.82 2jv1A13 ILE 2 HG23 -0.92 0.02 0.04 -0.04 0.93 0.03 2jv1A13 ILE 2 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.77 2jv1A13 VAL 3 H -0.16 0.10 -0.15 -0.55 8.24 7.48 2jv1A13 VAL 3 HA -0.08 0.09 0.33 -0.75 4.13 3.71 2jv1A13 VAL 3 HB -0.07 -0.01 0.06 -0.04 2.12 2.06 2jv1A13 VAL 3 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2jv1A13 VAL 3 HG23 -0.11 0.01 0.02 -0.04 0.95 0.82 2jv1A13 GLU 4 H -0.05 0.10 -0.20 -0.55 8.60 7.90 2jv1A13 GLU 4 HA -0.02 0.03 0.36 -0.75 4.29 3.91 2jv1A13 GLU 4 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.05 2jv1A13 GLU 4 HB3 -0.02 0.28 0.11 -0.04 1.99 2.32 2jv1A13 GLU 4 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 2jv1A13 GLU 4 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 2jv1A13 GLN 5 H -0.03 0.56 -0.18 -0.55 8.47 8.28 2jv1A13 GLN 5 HA -0.01 0.01 0.30 -0.75 4.36 3.92 2jv1A13 GLN 5 HB2 -0.00 0.06 0.00 -0.04 2.15 2.17 2jv1A13 GLN 5 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2jv1A13 GLN 5 HG2 0.01 0.04 -0.30 -0.04 2.40 2.11 2jv1A13 GLN 5 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 2jv1A13 GLN 5 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 2jv1A13 GLN 5 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.62 2jv1A13 CYS 6 H -0.03 0.60 -0.08 -0.55 8.50 8.44 2jv1A13 CYS 6 HA -0.01 0.00 0.30 -0.75 4.58 4.12 2jv1A13 CYS 6 HB2 -0.04 0.08 0.12 -0.04 2.97 3.10 2jv1A13 CYS 6 HB3 -0.02 -0.03 -0.01 -0.04 2.97 2.87 2jv1A13 CYS 7 H -0.02 0.45 -0.22 -0.55 8.50 8.16 2jv1A13 CYS 7 HA -0.01 0.03 0.52 -0.75 4.58 4.36 2jv1A13 CYS 7 HB2 -0.02 0.07 0.14 -0.04 2.97 3.12 2jv1A13 CYS 7 HB3 -0.01 -0.06 -0.00 -0.04 2.97 2.85 2jv1A13 THR 8 H -0.01 0.46 -0.04 -0.55 8.28 8.15 2jv1A13 THR 8 HA -0.00 0.06 0.62 -0.75 4.39 4.31 2jv1A13 THR 8 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 2jv1A13 THR 8 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 2jv1A13 SER 9 H -0.00 0.51 -0.01 -0.55 8.46 8.41 2jv1A13 SER 9 HA 0.00 0.08 0.66 -0.75 4.49 4.48 2jv1A13 SER 9 HB2 0.00 -0.02 -0.17 -0.04 3.95 3.71 2jv1A13 SER 9 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 2jv1A13 ILE 10 H 0.01 0.08 0.14 -0.55 8.25 7.93 2jv1A13 ILE 10 HA 0.01 0.15 0.80 -0.75 4.18 4.38 2jv1A13 ILE 10 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 2jv1A13 ILE 10 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 2jv1A13 ILE 10 HG13 0.01 -0.02 0.02 -0.04 1.21 1.17 2jv1A13 ILE 10 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 2jv1A13 ILE 10 HD13 0.01 0.03 -0.01 -0.04 0.88 0.86 2jv1A13 CYS 11 H 0.01 0.25 0.20 -0.55 8.50 8.41 2jv1A13 CYS 11 HA 0.03 0.13 0.68 -0.75 4.58 4.66 2jv1A13 CYS 11 HB2 0.02 -0.09 0.07 -0.04 2.97 2.93 2jv1A13 CYS 11 HB3 0.01 0.09 -0.26 -0.04 2.97 2.76 2jv1A13 SER 12 H 0.05 0.14 0.15 -0.55 8.46 8.25 2jv1A13 SER 12 HA 0.05 0.25 0.84 -0.75 4.49 4.88 2jv1A13 SER 12 HB2 0.09 -0.06 0.13 -0.04 3.95 4.07 2jv1A13 SER 12 HB3 0.07 0.15 0.01 -0.04 3.93 4.11 2jv1A13 LEU 13 H 0.06 0.24 0.19 -0.55 8.37 8.31 2jv1A13 LEU 13 HA 0.05 0.13 0.51 -0.75 4.35 4.28 2jv1A13 LEU 13 HB2 0.07 -0.01 0.13 -0.04 1.64 1.79 2jv1A13 LEU 13 HB3 0.05 0.06 0.08 -0.04 1.64 1.80 2jv1A13 LEU 13 HG 0.04 -0.01 0.12 -0.04 1.64 1.75 2jv1A13 LEU 13 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2jv1A13 LEU 13 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2jv1A13 TYR 14 H 0.18 0.08 -0.08 -0.55 8.29 7.91 2jv1A13 TYR 14 HA 0.02 0.13 0.47 -0.75 4.56 4.42 2jv1A13 TYR 14 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 2jv1A13 TYR 14 HB3 0.02 -0.04 0.05 -0.04 2.98 2.97 2jv1A13 TYR 14 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 2jv1A13 TYR 14 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2jv1A13 GLN 15 H 0.10 0.02 -0.36 -0.55 8.47 7.68 2jv1A13 GLN 15 HA -0.06 0.13 0.56 -0.75 4.36 4.23 2jv1A13 GLN 15 HB2 0.07 -0.04 0.17 -0.04 2.15 2.30 2jv1A13 GLN 15 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 2jv1A13 GLN 15 HG2 0.06 0.07 0.03 -0.04 2.40 2.52 2jv1A13 GLN 15 HG3 0.13 -0.07 -0.01 -0.04 2.39 2.40 2jv1A13 GLN 15 HE21 0.08 -0.11 0.07 -0.04 6.97 6.97 2jv1A13 GLN 15 HE22 0.05 0.15 0.04 -0.04 7.69 7.89 2jv1A13 LEU 16 H 0.05 0.33 -0.13 -0.55 8.37 8.07 2jv1A13 LEU 16 HA 0.12 0.05 0.56 -0.75 4.35 4.33 2jv1A13 LEU 16 HB2 0.04 0.08 0.18 -0.04 1.64 1.90 2jv1A13 LEU 16 HB3 0.03 -0.00 0.00 -0.04 1.64 1.64 2jv1A13 LEU 16 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 2jv1A13 LEU 16 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jv1A13 LEU 16 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 2jv1A13 GLU 17 H -0.00 0.52 -0.12 -0.55 8.60 8.45 2jv1A13 GLU 17 HA 0.00 0.00 0.28 -0.75 4.29 3.83 2jv1A13 GLU 17 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2jv1A13 GLU 17 HB3 -0.12 0.11 0.13 -0.04 1.99 2.06 2jv1A13 GLU 17 HG2 -0.05 0.04 -0.05 -0.04 2.34 2.23 2jv1A13 GLU 17 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 2jv1A13 ASN 18 H -0.13 0.24 -0.47 -0.55 8.53 7.62 2jv1A13 ASN 18 HA -0.23 0.03 0.43 -0.75 4.76 4.23 2jv1A13 ASN 18 HB2 -0.29 -0.02 0.13 -0.04 2.88 2.66 2jv1A13 ASN 18 HB3 -0.29 0.17 0.07 -0.04 2.79 2.71 2jv1A13 ASN 18 HD21 -1.72 0.01 -0.14 -0.04 7.03 5.14 2jv1A13 ASN 18 HD22 -0.58 -0.04 -0.03 -0.04 7.74 7.05 2jv1A13 TYR 19 H 0.09 0.43 -0.37 -0.55 8.29 7.89 2jv1A13 TYR 19 HA -0.03 0.11 0.60 -0.75 4.56 4.48 2jv1A13 TYR 19 HB2 -0.03 0.14 0.11 -0.04 3.06 3.24 2jv1A13 TYR 19 HB3 -0.02 -0.07 0.15 -0.04 2.98 2.99 2jv1A13 TYR 19 HD2 -0.03 0.11 0.08 -0.04 7.15 7.26 2jv1A13 TYR 19 HE2 -0.03 0.02 0.03 -0.04 6.85 6.82 2jv1A13 CYS 20 H -0.00 0.34 -0.27 -0.55 8.50 8.02 2jv1A13 CYS 20 HA 0.03 -0.02 0.59 -0.75 4.58 4.43 2jv1A13 CYS 20 HB2 -0.01 0.15 0.06 -0.04 2.97 3.12 2jv1A13 CYS 20 HB3 0.00 -0.11 0.07 -0.04 2.97 2.90 2jv1A13 ASN 21 H 0.01 0.03 0.06 -0.55 8.53 8.08 2jv1A13 ASN 21 HA -0.01 0.21 0.53 -0.75 4.76 4.75 2jv1A13 ASN 21 HB2 0.01 0.12 -0.19 -0.04 2.88 2.78 2jv1A13 ASN 21 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 2jv1A13 ASN 21 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2jv1A13 ASN 21 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71