============================================================================= 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 6.492 -3.363 3.479 -99.200 -91.000 TYR 19 0.840 -3.288 2.072 -0.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv1A27 GLY 1 HA2 -0.01 -0.24 0.08 -0.51 4.01 3.33 2jv1A27 GLY 1 HA3 0.01 0.04 0.12 -0.51 4.01 3.68 2jv1A27 ILE 2 H -0.11 0.15 0.10 -0.55 8.25 7.84 2jv1A27 ILE 2 HA -0.01 0.08 0.32 -0.75 4.18 3.81 2jv1A27 ILE 2 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 2jv1A27 ILE 2 HG12 -0.29 0.07 0.10 -0.04 1.49 1.33 2jv1A27 ILE 2 HG13 -0.13 -0.03 -0.14 -0.04 1.21 0.87 2jv1A27 ILE 2 HG23 0.03 0.06 -0.01 -0.04 0.93 0.96 2jv1A27 ILE 2 HD13 -0.24 0.02 -0.05 -0.04 0.88 0.58 2jv1A27 VAL 3 H -0.06 0.27 -0.08 -0.55 8.24 7.83 2jv1A27 VAL 3 HA -0.03 0.05 0.31 -0.75 4.13 3.70 2jv1A27 VAL 3 HB -0.03 0.05 0.04 -0.04 2.12 2.13 2jv1A27 VAL 3 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2jv1A27 VAL 3 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 2jv1A27 GLU 4 H -0.02 0.14 -0.32 -0.55 8.60 7.86 2jv1A27 GLU 4 HA -0.01 0.09 0.32 -0.75 4.29 3.94 2jv1A27 GLU 4 HB2 -0.00 0.05 -0.02 -0.04 2.09 2.08 2jv1A27 GLU 4 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2jv1A27 GLU 4 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 2jv1A27 GLU 4 HG3 -0.01 -0.10 -0.03 -0.04 2.34 2.16 2jv1A27 GLN 5 H -0.01 0.33 -0.42 -0.55 8.47 7.82 2jv1A27 GLN 5 HA 0.00 0.15 0.79 -0.75 4.36 4.54 2jv1A27 GLN 5 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2jv1A27 GLN 5 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2jv1A27 GLN 5 HG2 0.01 0.08 -0.28 -0.04 2.40 2.17 2jv1A27 GLN 5 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 2jv1A27 GLN 5 HE21 0.02 0.58 0.22 -0.04 6.97 7.75 2jv1A27 GLN 5 HE22 0.04 -0.13 0.09 -0.04 7.69 7.64 2jv1A27 CYS 6 H -0.01 0.54 0.04 -0.55 8.50 8.53 2jv1A27 CYS 6 HA 0.00 -0.05 -0.18 -0.75 4.58 3.60 2jv1A27 CYS 6 HB2 -0.02 -0.02 -0.05 -0.04 2.97 2.83 2jv1A27 CYS 6 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 2jv1A27 CYS 7 H -0.01 0.40 -0.23 -0.55 8.50 8.11 2jv1A27 CYS 7 HA -0.01 0.12 0.64 -0.75 4.58 4.58 2jv1A27 CYS 7 HB2 -0.01 -0.11 0.03 -0.04 2.97 2.84 2jv1A27 CYS 7 HB3 -0.01 0.05 0.05 -0.04 2.97 3.02 2jv1A27 THR 8 H -0.00 0.05 -0.17 -0.55 8.28 7.61 2jv1A27 THR 8 HA -0.00 0.06 0.53 -0.75 4.39 4.22 2jv1A27 THR 8 HB -0.00 0.18 0.09 -0.04 4.32 4.54 2jv1A27 THR 8 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 2jv1A27 SER 9 H 0.00 0.40 -0.12 -0.55 8.46 8.19 2jv1A27 SER 9 HA 0.00 0.10 0.62 -0.75 4.49 4.46 2jv1A27 SER 9 HB2 0.01 -0.02 0.05 -0.04 3.95 3.94 2jv1A27 SER 9 HB3 0.01 0.08 0.18 -0.04 3.93 4.16 2jv1A27 ILE 10 H 0.01 0.11 0.11 -0.55 8.25 7.93 2jv1A27 ILE 10 HA 0.01 0.28 0.78 -0.75 4.18 4.49 2jv1A27 ILE 10 HB 0.01 0.01 0.01 -0.04 1.89 1.88 2jv1A27 ILE 10 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2jv1A27 ILE 10 HG13 0.02 -0.05 -0.14 -0.04 1.21 0.99 2jv1A27 ILE 10 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2jv1A27 ILE 10 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2jv1A27 CYS 11 H 0.01 0.30 0.18 -0.55 8.50 8.45 2jv1A27 CYS 11 HA 0.03 0.13 0.72 -0.75 4.58 4.71 2jv1A27 CYS 11 HB2 0.01 0.04 0.01 -0.04 2.97 2.99 2jv1A27 CYS 11 HB3 0.03 -0.01 0.01 -0.04 2.97 2.96 2jv1A27 SER 12 H 0.05 0.15 0.16 -0.55 8.46 8.28 2jv1A27 SER 12 HA 0.04 0.26 0.87 -0.75 4.49 4.92 2jv1A27 SER 12 HB2 0.06 0.13 0.01 -0.04 3.95 4.11 2jv1A27 SER 12 HB3 0.11 -0.06 0.06 -0.04 3.93 3.99 2jv1A27 LEU 13 H 0.06 0.25 0.18 -0.55 8.37 8.31 2jv1A27 LEU 13 HA 0.05 0.11 0.38 -0.75 4.35 4.14 2jv1A27 LEU 13 HB2 0.07 0.00 0.14 -0.04 1.64 1.80 2jv1A27 LEU 13 HB3 0.05 0.07 0.08 -0.04 1.64 1.81 2jv1A27 LEU 13 HG 0.04 -0.01 0.14 -0.04 1.64 1.76 2jv1A27 LEU 13 HD13 0.03 0.03 0.04 -0.04 0.93 0.98 2jv1A27 LEU 13 HD23 0.03 0.02 0.00 -0.04 0.89 0.89 2jv1A27 TYR 14 H 0.18 0.08 -0.14 -0.55 8.29 7.85 2jv1A27 TYR 14 HA 0.01 0.12 0.42 -0.75 4.56 4.37 2jv1A27 TYR 14 HB2 0.01 0.02 0.09 -0.04 3.06 3.13 2jv1A27 TYR 14 HB3 0.01 -0.03 0.02 -0.04 2.98 2.95 2jv1A27 TYR 14 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 2jv1A27 TYR 14 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2jv1A27 GLN 15 H 0.09 0.19 -0.40 -0.55 8.47 7.80 2jv1A27 GLN 15 HA -0.07 0.14 0.59 -0.75 4.36 4.27 2jv1A27 GLN 15 HB2 0.06 0.05 0.18 -0.04 2.15 2.40 2jv1A27 GLN 15 HB3 0.07 0.04 0.08 -0.04 2.02 2.16 2jv1A27 GLN 15 HG2 0.07 0.08 0.01 -0.04 2.40 2.53 2jv1A27 GLN 15 HG3 0.14 -0.11 0.00 -0.04 2.39 2.38 2jv1A27 GLN 15 HE21 0.07 0.03 0.01 -0.04 6.97 7.05 2jv1A27 GLN 15 HE22 0.05 0.06 0.03 -0.04 7.69 7.80 2jv1A27 LEU 16 H 0.05 0.32 -0.03 -0.55 8.37 8.17 2jv1A27 LEU 16 HA 0.14 0.06 0.50 -0.75 4.35 4.30 2jv1A27 LEU 16 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 2jv1A27 LEU 16 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 2jv1A27 LEU 16 HG 0.04 0.09 -0.14 -0.04 1.64 1.59 2jv1A27 LEU 16 HD13 0.01 0.00 -0.07 -0.04 0.93 0.84 2jv1A27 LEU 16 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 2jv1A27 GLU 17 H 0.00 0.49 -0.13 -0.55 8.60 8.42 2jv1A27 GLU 17 HA 0.01 0.01 0.31 -0.75 4.29 3.87 2jv1A27 GLU 17 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 2jv1A27 GLU 17 HB3 -0.12 0.13 0.08 -0.04 1.99 2.03 2jv1A27 GLU 17 HG2 -0.05 0.03 -0.05 -0.04 2.34 2.23 2jv1A27 GLU 17 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 2jv1A27 ASN 18 H -0.10 0.22 -0.58 -0.55 8.53 7.52 2jv1A27 ASN 18 HA -0.21 0.03 0.39 -0.75 4.76 4.22 2jv1A27 ASN 18 HB2 -0.24 -0.01 0.13 -0.04 2.88 2.72 2jv1A27 ASN 18 HB3 -0.32 0.13 0.06 -0.04 2.79 2.62 2jv1A27 ASN 18 HD21 -0.21 -0.01 0.06 -0.04 7.03 6.83 2jv1A27 ASN 18 HD22 -0.19 -0.03 0.05 -0.04 7.74 7.53 2jv1A27 TYR 19 H 0.08 0.40 -0.37 -0.55 8.29 7.84 2jv1A27 TYR 19 HA -0.03 0.12 0.62 -0.75 4.56 4.52 2jv1A27 TYR 19 HB2 -0.02 0.14 0.11 -0.04 3.06 3.24 2jv1A27 TYR 19 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 2jv1A27 TYR 19 HD2 -0.03 0.07 0.05 -0.04 7.15 7.21 2jv1A27 TYR 19 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2jv1A27 CYS 20 H 0.00 0.33 -0.23 -0.55 8.50 8.05 2jv1A27 CYS 20 HA 0.03 0.02 0.54 -0.75 4.58 4.42 2jv1A27 CYS 20 HB2 -0.01 0.10 0.05 -0.04 2.97 3.07 2jv1A27 CYS 20 HB3 0.01 -0.08 0.08 -0.04 2.97 2.94 2jv1A27 ASN 21 H 0.01 0.17 0.06 -0.55 8.53 8.22 2jv1A27 ASN 21 HA -0.01 0.20 0.51 -0.75 4.76 4.71 2jv1A27 ASN 21 HB2 0.01 0.14 -0.21 -0.04 2.88 2.77 2jv1A27 ASN 21 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2jv1A27 ASN 21 HD21 -0.01 0.09 0.05 -0.04 7.03 7.12 2jv1A27 ASN 21 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.68