============================================================================= 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 8.952 -5.461 -0.559 -99.200 -91.000 TYR 19 0.840 -2.324 2.027 -0.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A41 GLY 1 HA2 -0.01 -0.15 0.09 -0.51 4.01 3.42 2jv1A41 GLY 1 HA3 -0.01 0.02 0.17 -0.51 4.01 3.67 2jv1A41 ILE 2 H -0.10 0.08 0.12 -0.55 8.25 7.80 2jv1A41 ILE 2 HA -0.07 0.07 0.31 -0.75 4.18 3.75 2jv1A41 ILE 2 HB -0.27 0.01 0.03 -0.04 1.89 1.62 2jv1A41 ILE 2 HG12 -0.21 0.04 0.07 -0.04 1.49 1.35 2jv1A41 ILE 2 HG13 -0.16 -0.02 -0.14 -0.04 1.21 0.84 2jv1A41 ILE 2 HG23 -0.52 0.05 -0.04 -0.04 0.93 0.39 2jv1A41 ILE 2 HD13 -0.44 0.02 -0.04 -0.04 0.88 0.38 2jv1A41 VAL 3 H -0.06 0.18 0.03 -0.55 8.24 7.84 2jv1A41 VAL 3 HA -0.04 0.10 0.23 -0.75 4.13 3.67 2jv1A41 VAL 3 HB -0.03 0.01 0.09 -0.04 2.12 2.15 2jv1A41 VAL 3 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2jv1A41 VAL 3 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 2jv1A41 GLU 4 H -0.02 0.16 -0.16 -0.55 8.60 8.04 2jv1A41 GLU 4 HA -0.01 0.02 0.35 -0.75 4.29 3.90 2jv1A41 GLU 4 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 2jv1A41 GLU 4 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 2jv1A41 GLU 4 HG2 0.00 0.01 -0.12 -0.04 2.34 2.20 2jv1A41 GLU 4 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 2jv1A41 GLN 5 H -0.01 0.15 -0.42 -0.55 8.47 7.65 2jv1A41 GLN 5 HA 0.01 0.05 0.34 -0.75 4.36 4.02 2jv1A41 GLN 5 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 2jv1A41 GLN 5 HB3 0.02 0.11 0.05 -0.04 2.02 2.16 2jv1A41 GLN 5 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 2jv1A41 GLN 5 HG3 0.05 0.03 -0.21 -0.04 2.39 2.22 2jv1A41 GLN 5 HE21 0.03 0.08 0.13 -0.04 6.97 7.17 2jv1A41 GLN 5 HE22 0.02 -0.03 0.09 -0.04 7.69 7.73 2jv1A41 CYS 6 H -0.00 0.29 -0.22 -0.55 8.50 8.02 2jv1A41 CYS 6 HA 0.02 0.04 0.46 -0.75 4.58 4.35 2jv1A41 CYS 6 HB2 0.01 -0.01 -0.06 -0.04 2.97 2.86 2jv1A41 CYS 6 HB3 -0.00 0.03 -0.08 -0.04 2.97 2.89 2jv1A41 CYS 7 H -0.00 0.29 -0.10 -0.55 8.50 8.14 2jv1A41 CYS 7 HA 0.00 0.10 0.62 -0.75 4.58 4.55 2jv1A41 CYS 7 HB2 -0.01 -0.07 0.01 -0.04 2.97 2.87 2jv1A41 CYS 7 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.89 2jv1A41 THR 8 H -0.00 0.07 0.15 -0.55 8.28 7.95 2jv1A41 THR 8 HA 0.00 0.06 0.59 -0.75 4.39 4.29 2jv1A41 THR 8 HB 0.00 0.05 0.19 -0.04 4.32 4.52 2jv1A41 THR 8 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2jv1A41 SER 9 H 0.01 0.43 0.07 -0.55 8.46 8.42 2jv1A41 SER 9 HA 0.01 0.11 0.64 -0.75 4.49 4.49 2jv1A41 SER 9 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 2jv1A41 SER 9 HB3 0.01 0.14 0.17 -0.04 3.93 4.21 2jv1A41 ILE 10 H 0.02 0.12 0.15 -0.55 8.25 7.99 2jv1A41 ILE 10 HA 0.02 0.30 0.76 -0.75 4.18 4.51 2jv1A41 ILE 10 HB 0.02 -0.02 0.03 -0.04 1.89 1.88 2jv1A41 ILE 10 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 2jv1A41 ILE 10 HG13 0.02 -0.04 -0.09 -0.04 1.21 1.06 2jv1A41 ILE 10 HG23 0.01 0.03 -0.17 -0.04 0.93 0.75 2jv1A41 ILE 10 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2jv1A41 CYS 11 H 0.03 0.32 0.26 -0.55 8.50 8.56 2jv1A41 CYS 11 HA 0.05 0.10 0.53 -0.75 4.58 4.50 2jv1A41 CYS 11 HB2 0.07 -0.07 0.11 -0.04 2.97 3.05 2jv1A41 CYS 11 HB3 0.05 0.14 -0.34 -0.04 2.97 2.77 2jv1A41 SER 12 H 0.07 0.13 0.18 -0.55 8.46 8.29 2jv1A41 SER 12 HA 0.03 0.28 0.87 -0.75 4.49 4.92 2jv1A41 SER 12 HB2 0.09 0.12 -0.02 -0.04 3.95 4.10 2jv1A41 SER 12 HB3 0.17 -0.10 0.04 -0.04 3.93 4.00 2jv1A41 LEU 13 H -0.06 0.24 0.19 -0.55 8.37 8.19 2jv1A41 LEU 13 HA -0.06 0.11 0.38 -0.75 4.35 4.02 2jv1A41 LEU 13 HB2 -0.42 -0.00 0.13 -0.04 1.64 1.31 2jv1A41 LEU 13 HB3 -0.20 0.07 0.08 -0.04 1.64 1.55 2jv1A41 LEU 13 HG -0.10 -0.02 0.14 -0.04 1.64 1.63 2jv1A41 LEU 13 HD13 -0.12 0.02 0.04 -0.04 0.93 0.83 2jv1A41 LEU 13 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 2jv1A41 TYR 14 H -0.18 0.08 -0.14 -0.55 8.29 7.49 2jv1A41 TYR 14 HA -0.01 0.12 0.44 -0.75 4.56 4.36 2jv1A41 TYR 14 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.01 2jv1A41 TYR 14 HB3 -0.01 0.09 0.03 -0.04 2.98 3.05 2jv1A41 TYR 14 HD2 -0.00 0.00 0.03 -0.04 7.15 7.14 2jv1A41 TYR 14 HE2 -0.00 0.03 0.01 -0.04 6.85 6.85 2jv1A41 GLN 15 H 0.10 0.18 -0.37 -0.55 8.47 7.83 2jv1A41 GLN 15 HA 0.00 0.14 0.65 -0.75 4.36 4.40 2jv1A41 GLN 15 HB2 0.09 0.03 0.16 -0.04 2.15 2.38 2jv1A41 GLN 15 HB3 0.08 0.06 0.08 -0.04 2.02 2.19 2jv1A41 GLN 15 HG2 0.09 -0.12 0.05 -0.04 2.40 2.38 2jv1A41 GLN 15 HG3 0.06 0.05 0.08 -0.04 2.39 2.54 2jv1A41 GLN 15 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 2jv1A41 GLN 15 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2jv1A41 LEU 16 H 0.06 0.39 0.00 -0.55 8.37 8.27 2jv1A41 LEU 16 HA 0.27 0.06 0.48 -0.75 4.35 4.40 2jv1A41 LEU 16 HB2 0.02 0.08 0.14 -0.04 1.64 1.83 2jv1A41 LEU 16 HB3 0.06 0.00 0.01 -0.04 1.64 1.68 2jv1A41 LEU 16 HG 0.04 0.07 -0.18 -0.04 1.64 1.54 2jv1A41 LEU 16 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2jv1A41 LEU 16 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.83 2jv1A41 GLU 17 H 0.01 0.48 -0.19 -0.55 8.60 8.36 2jv1A41 GLU 17 HA 0.01 0.02 0.35 -0.75 4.29 3.91 2jv1A41 GLU 17 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2jv1A41 GLU 17 HB3 0.02 0.13 0.08 -0.04 1.99 2.18 2jv1A41 GLU 17 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 2jv1A41 GLU 17 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 2jv1A41 ASN 18 H -0.10 0.22 -0.48 -0.55 8.53 7.63 2jv1A41 ASN 18 HA -0.13 0.04 0.41 -0.75 4.76 4.32 2jv1A41 ASN 18 HB2 -0.19 -0.03 0.15 -0.04 2.88 2.77 2jv1A41 ASN 18 HB3 -0.60 0.18 0.09 -0.04 2.79 2.42 2jv1A41 ASN 18 HD21 -1.02 0.02 -0.12 -0.04 7.03 5.87 2jv1A41 ASN 18 HD22 -0.27 -0.04 -0.02 -0.04 7.74 7.37 2jv1A41 TYR 19 H -0.07 0.32 -0.45 -0.55 8.29 7.54 2jv1A41 TYR 19 HA 0.00 0.11 0.59 -0.75 4.56 4.51 2jv1A41 TYR 19 HB2 0.00 0.13 0.08 -0.04 3.06 3.24 2jv1A41 TYR 19 HB3 0.00 -0.07 0.11 -0.04 2.98 2.98 2jv1A41 TYR 19 HD2 0.00 0.02 0.02 -0.04 7.15 7.15 2jv1A41 TYR 19 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.71 2jv1A41 CYS 20 H 0.03 0.33 -0.29 -0.55 8.50 8.02 2jv1A41 CYS 20 HA 0.05 -0.04 0.51 -0.75 4.58 4.35 2jv1A41 CYS 20 HB2 0.01 0.14 0.07 -0.04 2.97 3.15 2jv1A41 CYS 20 HB3 0.02 -0.10 0.05 -0.04 2.97 2.90 2jv1A41 ASN 21 H 0.02 0.03 0.07 -0.55 8.53 8.10 2jv1A41 ASN 21 HA 0.02 0.22 0.56 -0.75 4.76 4.80 2jv1A41 ASN 21 HB2 0.03 0.12 -0.14 -0.04 2.88 2.84 2jv1A41 ASN 21 HB3 0.02 -0.03 0.05 -0.04 2.79 2.80 2jv1A41 ASN 21 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2jv1A41 ASN 21 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72