============================================================================= 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 4.769 21.949 21.238 -99.200 -91.000 TYR 19 0.840 -7.199 17.235 16.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vjzC1 GLY 1 HA2 0.12 0.05 0.19 -0.51 4.01 3.86 2vjzC1 GLY 1 HA3 0.01 -0.03 0.15 -0.51 4.01 3.63 2vjzC1 ILE 2 H -0.33 0.18 0.10 -0.55 8.25 7.65 2vjzC1 ILE 2 HA -0.53 0.09 0.22 -0.75 4.18 3.20 2vjzC1 ILE 2 HB -1.67 0.07 0.12 -0.04 1.89 0.37 2vjzC1 ILE 2 HG12 -0.29 -0.02 -0.11 -0.04 1.49 1.04 2vjzC1 ILE 2 HG13 -0.66 0.01 0.03 -0.04 1.21 0.55 2vjzC1 ILE 2 HG23 -0.27 0.01 -0.00 -0.04 0.93 0.63 2vjzC1 ILE 2 HD13 -0.21 0.02 -0.01 -0.04 0.88 0.63 2vjzC1 VAL 3 H -0.13 0.09 -0.19 -0.55 8.24 7.45 2vjzC1 VAL 3 HA -0.08 0.10 0.39 -0.75 4.13 3.79 2vjzC1 VAL 3 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 2vjzC1 VAL 3 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 2vjzC1 VAL 3 HG23 -0.06 0.01 0.00 -0.04 0.95 0.86 2vjzC1 GLU 4 H -0.03 0.13 -0.16 -0.55 8.60 7.98 2vjzC1 GLU 4 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2vjzC1 GLU 4 HB2 0.01 0.28 0.11 -0.04 2.09 2.45 2vjzC1 GLU 4 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2vjzC1 GLU 4 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2vjzC1 GLU 4 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 2vjzC1 GLN 5 H -0.00 0.48 -0.17 -0.55 8.47 8.24 2vjzC1 GLN 5 HA 0.04 0.08 0.51 -0.75 4.36 4.23 2vjzC1 GLN 5 HB2 0.11 0.03 -0.02 -0.04 2.15 2.23 2vjzC1 GLN 5 HB3 0.12 -0.01 -0.01 -0.04 2.02 2.08 2vjzC1 GLN 5 HG2 0.08 -0.01 -0.18 -0.04 2.40 2.25 2vjzC1 GLN 5 HG3 0.07 -0.02 0.01 -0.04 2.39 2.41 2vjzC1 GLN 5 HE21 0.11 0.01 -0.05 -0.04 6.97 7.00 2vjzC1 GLN 5 HE22 0.39 0.03 -0.11 -0.04 7.69 7.95 2vjzC1 CYS 6 H -0.03 0.56 -0.06 -0.55 8.50 8.42 2vjzC1 CYS 6 HA 0.02 0.28 0.61 -0.75 4.58 4.74 2vjzC1 CYS 6 HB2 -0.06 0.08 0.07 -0.04 2.97 3.02 2vjzC1 CYS 6 HB3 -0.00 -0.10 0.18 -0.04 2.97 3.01 2vjzC1 CYS 7 H -0.01 0.26 -0.02 -0.55 8.50 8.18 2vjzC1 CYS 7 HA -0.01 0.19 0.99 -0.75 4.58 4.99 2vjzC1 CYS 7 HB2 -0.02 0.16 0.17 -0.04 2.97 3.23 2vjzC1 CYS 7 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.90 2vjzC1 THR 8 H -0.00 0.12 0.04 -0.55 8.28 7.89 2vjzC1 THR 8 HA -0.00 0.19 0.87 -0.75 4.39 4.69 2vjzC1 THR 8 HB 0.00 -0.02 0.08 -0.04 4.32 4.35 2vjzC1 THR 8 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2vjzC1 SER 9 H 0.01 0.16 -0.09 -0.55 8.46 7.99 2vjzC1 SER 9 HA 0.01 0.14 0.50 -0.75 4.49 4.39 2vjzC1 SER 9 HB2 0.02 -0.04 0.08 -0.04 3.95 3.96 2vjzC1 SER 9 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2vjzC1 ILE 10 H 0.02 0.11 0.06 -0.55 8.25 7.89 2vjzC1 ILE 10 HA 0.01 0.17 0.49 -0.75 4.18 4.11 2vjzC1 ILE 10 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 2vjzC1 ILE 10 HG12 0.01 0.07 -0.07 -0.04 1.49 1.45 2vjzC1 ILE 10 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.07 2vjzC1 ILE 10 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2vjzC1 ILE 10 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 2vjzC1 CYS 11 H 0.03 0.28 0.19 -0.55 8.50 8.45 2vjzC1 CYS 11 HA 0.06 0.06 0.79 -0.75 4.58 4.73 2vjzC1 CYS 11 HB2 0.05 0.03 0.14 -0.04 2.97 3.15 2vjzC1 CYS 11 HB3 0.09 -0.05 -0.03 -0.04 2.97 2.94 2vjzC1 SER 12 H 0.07 0.14 0.09 -0.55 8.46 8.22 2vjzC1 SER 12 HA 0.04 0.18 0.61 -0.75 4.49 4.55 2vjzC1 SER 12 HB2 0.17 0.00 0.15 -0.04 3.95 4.23 2vjzC1 SER 12 HB3 0.11 0.16 0.12 -0.04 3.93 4.28 2vjzC1 LEU 13 H -0.07 0.22 0.14 -0.55 8.37 8.11 2vjzC1 LEU 13 HA -0.10 0.11 0.44 -0.75 4.35 4.05 2vjzC1 LEU 13 HB2 -0.17 0.07 0.15 -0.04 1.64 1.64 2vjzC1 LEU 13 HB3 -0.44 -0.06 0.17 -0.04 1.64 1.27 2vjzC1 LEU 13 HG -0.37 0.03 0.01 -0.04 1.64 1.27 2vjzC1 LEU 13 HD13 -0.78 -0.00 -0.24 -0.04 0.93 -0.14 2vjzC1 LEU 13 HD23 -0.14 0.01 0.01 -0.04 0.89 0.74 2vjzC1 TYR 14 H -0.10 0.05 -0.27 -0.55 8.29 7.42 2vjzC1 TYR 14 HA -0.00 0.12 0.26 -0.75 4.56 4.19 2vjzC1 TYR 14 HB2 0.00 -0.03 0.03 -0.04 3.06 3.02 2vjzC1 TYR 14 HB3 -0.00 0.08 0.00 -0.04 2.98 3.02 2vjzC1 TYR 14 HD2 0.00 -0.00 0.02 -0.04 7.15 7.12 2vjzC1 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 2vjzC1 GLN 15 H 0.10 0.09 -0.26 -0.55 8.47 7.85 2vjzC1 GLN 15 HA 0.04 0.12 0.53 -0.75 4.36 4.30 2vjzC1 GLN 15 HB2 0.08 -0.01 0.15 -0.04 2.15 2.33 2vjzC1 GLN 15 HB3 0.09 0.06 0.01 -0.04 2.02 2.14 2vjzC1 GLN 15 HG2 0.05 0.07 0.03 -0.04 2.40 2.51 2vjzC1 GLN 15 HG3 0.08 -0.09 0.01 -0.04 2.39 2.35 2vjzC1 GLN 15 HE21 0.05 0.12 0.00 -0.04 6.97 7.10 2vjzC1 GLN 15 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 2vjzC1 LEU 16 H 0.05 0.47 -0.19 -0.55 8.37 8.15 2vjzC1 LEU 16 HA 0.26 0.03 0.24 -0.75 4.35 4.13 2vjzC1 LEU 16 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 2vjzC1 LEU 16 HB3 0.07 -0.03 0.00 -0.04 1.64 1.64 2vjzC1 LEU 16 HG 0.06 0.05 -0.18 -0.04 1.64 1.53 2vjzC1 LEU 16 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.76 2vjzC1 LEU 16 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2vjzC1 GLU 17 H 0.00 0.37 -0.38 -0.55 8.60 8.04 2vjzC1 GLU 17 HA 0.00 -0.02 0.31 -0.75 4.29 3.82 2vjzC1 GLU 17 HB2 0.00 0.21 0.06 -0.04 2.09 2.32 2vjzC1 GLU 17 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 2vjzC1 GLU 17 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.23 2vjzC1 GLU 17 HG3 -0.06 0.29 0.06 -0.04 2.34 2.59 2vjzC1 ASN 18 H -0.11 0.34 -0.35 -0.55 8.53 7.87 2vjzC1 ASN 18 HA -0.15 0.03 0.49 -0.75 4.76 4.38 2vjzC1 ASN 18 HB2 -0.24 -0.00 0.14 -0.04 2.88 2.74 2vjzC1 ASN 18 HB3 -0.81 0.04 0.01 -0.04 2.79 2.00 2vjzC1 ASN 18 HD21 -0.20 -0.03 -0.01 -0.04 7.03 6.74 2vjzC1 ASN 18 HD22 -0.48 0.00 -0.04 -0.04 7.74 7.18 2vjzC1 TYR 19 H -0.07 0.54 -0.28 -0.55 8.29 7.93 2vjzC1 TYR 19 HA 0.00 0.13 0.62 -0.75 4.56 4.56 2vjzC1 TYR 19 HB2 -0.00 0.12 0.11 -0.04 3.06 3.25 2vjzC1 TYR 19 HB3 -0.00 -0.09 0.15 -0.04 2.98 3.00 2vjzC1 TYR 19 HD2 0.00 0.06 0.03 -0.04 7.15 7.20 2vjzC1 TYR 19 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.74 2vjzC1 CYS 20 H 0.02 0.38 -0.31 -0.55 8.50 8.04 2vjzC1 CYS 20 HA 0.04 0.02 0.56 -0.75 4.58 4.44 2vjzC1 CYS 20 HB2 0.00 0.18 0.06 -0.04 2.97 3.18 2vjzC1 CYS 20 HB3 0.01 -0.12 0.02 -0.04 2.97 2.85 2vjzC1 ASN 21 H 0.02 0.09 0.07 -0.55 8.53 8.17 2vjzC1 ASN 21 HA 0.01 0.20 0.46 -0.75 4.76 4.68 2vjzC1 ASN 21 HB2 0.01 -0.03 0.12 -0.04 2.88 2.95 2vjzC1 ASN 21 HB3 0.01 0.00 0.07 -0.04 2.79 2.84 2vjzC1 ASN 21 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2vjzC1 ASN 21 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72