============================================================================= 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 24.851 -0.766 21.008 -99.200 -91.000 TYR 19 0.840 17.151 8.053 18.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdaA1 GLY 1 HA2 0.12 0.07 0.08 -0.51 4.01 3.77 1xdaA1 GLY 1 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 1xdaA1 ILE 2 H -0.22 0.18 0.10 -0.55 8.25 7.76 1xdaA1 ILE 2 HA -0.35 0.11 0.50 -0.75 4.18 3.69 1xdaA1 ILE 2 HB -1.55 0.07 0.11 -0.04 1.89 0.48 1xdaA1 ILE 2 HG12 -0.29 -0.03 -0.09 -0.04 1.49 1.03 1xdaA1 ILE 2 HG13 -0.65 0.02 0.05 -0.04 1.21 0.59 1xdaA1 ILE 2 HG23 -0.26 0.01 -0.03 -0.04 0.93 0.61 1xdaA1 ILE 2 HD13 -0.34 0.02 -0.00 -0.04 0.88 0.51 1xdaA1 VAL 3 H -0.10 0.09 -0.25 -0.55 8.24 7.43 1xdaA1 VAL 3 HA -0.07 0.12 0.39 -0.75 4.13 3.81 1xdaA1 VAL 3 HB -0.04 -0.00 0.07 -0.04 2.12 2.11 1xdaA1 VAL 3 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.84 1xdaA1 VAL 3 HG23 -0.06 0.01 0.00 -0.04 0.95 0.86 1xdaA1 GLU 4 H -0.03 0.14 -0.19 -0.55 8.60 7.98 1xdaA1 GLU 4 HA -0.01 0.05 0.25 -0.75 4.29 3.83 1xdaA1 GLU 4 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 1xdaA1 GLU 4 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1xdaA1 GLU 4 HG2 0.00 0.38 0.16 -0.04 2.34 2.84 1xdaA1 GLU 4 HG3 0.01 0.08 0.06 -0.04 2.34 2.46 1xdaA1 GLN 5 H -0.00 0.44 -0.20 -0.55 8.47 8.16 1xdaA1 GLN 5 HA 0.02 0.08 0.44 -0.75 4.36 4.15 1xdaA1 GLN 5 HB2 0.07 -0.02 0.03 -0.04 2.15 2.18 1xdaA1 GLN 5 HB3 0.08 0.13 0.10 -0.04 2.02 2.28 1xdaA1 GLN 5 HG2 0.17 -0.02 -0.12 -0.04 2.40 2.39 1xdaA1 GLN 5 HG3 0.06 0.06 -0.73 -0.04 2.39 1.73 1xdaA1 GLN 5 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.92 1xdaA1 GLN 5 HE22 0.04 0.04 0.06 -0.04 7.69 7.79 1xdaA1 CYS 6 H -0.04 0.54 -0.07 -0.55 8.50 8.39 1xdaA1 CYS 6 HA 0.01 0.29 0.88 -0.75 4.58 5.01 1xdaA1 CYS 6 HB2 -0.07 0.13 0.10 -0.04 2.97 3.09 1xdaA1 CYS 6 HB3 -0.02 -0.09 0.16 -0.04 2.97 2.98 1xdaA1 CYS 7 H -0.02 0.46 0.01 -0.55 8.50 8.40 1xdaA1 CYS 7 HA -0.01 0.20 1.02 -0.75 4.58 5.03 1xdaA1 CYS 7 HB2 -0.02 0.13 0.09 -0.04 2.97 3.13 1xdaA1 CYS 7 HB3 -0.02 -0.05 0.11 -0.04 2.97 2.98 1xdaA1 THR 8 H -0.00 0.17 -0.19 -0.55 8.28 7.71 1xdaA1 THR 8 HA -0.00 0.15 0.74 -0.75 4.39 4.53 1xdaA1 THR 8 HB 0.00 -0.07 0.09 -0.04 4.32 4.30 1xdaA1 THR 8 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 1xdaA1 SER 9 H 0.00 0.23 -0.24 -0.55 8.46 7.91 1xdaA1 SER 9 HA 0.01 0.08 0.63 -0.75 4.49 4.45 1xdaA1 SER 9 HB2 0.01 -0.02 -0.21 -0.04 3.95 3.68 1xdaA1 SER 9 HB3 0.02 0.09 -0.10 -0.04 3.93 3.90 1xdaA1 ILE 10 H 0.01 0.09 0.07 -0.55 8.25 7.87 1xdaA1 ILE 10 HA 0.01 0.18 0.57 -0.75 4.18 4.19 1xdaA1 ILE 10 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 1xdaA1 ILE 10 HG12 0.01 0.06 -0.01 -0.04 1.49 1.50 1xdaA1 ILE 10 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.13 1xdaA1 ILE 10 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1xdaA1 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1xdaA1 CYS 11 H 0.02 0.21 0.24 -0.55 8.50 8.42 1xdaA1 CYS 11 HA 0.04 0.08 0.75 -0.75 4.58 4.70 1xdaA1 CYS 11 HB2 0.03 0.01 0.16 -0.04 2.97 3.13 1xdaA1 CYS 11 HB3 0.06 -0.02 -0.08 -0.04 2.97 2.89 1xdaA1 SER 12 H 0.05 0.14 0.16 -0.55 8.46 8.26 1xdaA1 SER 12 HA 0.04 0.17 0.53 -0.75 4.49 4.48 1xdaA1 SER 12 HB2 0.07 -0.02 0.15 -0.04 3.95 4.11 1xdaA1 SER 12 HB3 0.06 0.16 0.14 -0.04 3.93 4.24 1xdaA1 LEU 13 H 0.06 0.19 0.17 -0.55 8.37 8.24 1xdaA1 LEU 13 HA 0.05 0.14 0.39 -0.75 4.35 4.17 1xdaA1 LEU 13 HB2 0.07 -0.02 0.13 -0.04 1.64 1.78 1xdaA1 LEU 13 HB3 0.06 0.05 0.05 -0.04 1.64 1.75 1xdaA1 LEU 13 HG 0.03 0.05 0.05 -0.04 1.64 1.73 1xdaA1 LEU 13 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 1xdaA1 LEU 13 HD23 0.03 -0.03 0.12 -0.04 0.89 0.97 1xdaA1 TYR 14 H 0.19 0.06 -0.17 -0.55 8.29 7.81 1xdaA1 TYR 14 HA 0.00 0.13 0.40 -0.75 4.56 4.34 1xdaA1 TYR 14 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1xdaA1 TYR 14 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 1xdaA1 TYR 14 HD2 -0.00 -0.01 -0.04 -0.04 7.15 7.05 1xdaA1 TYR 14 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1xdaA1 GLN 15 H 0.10 0.04 -0.30 -0.55 8.47 7.77 1xdaA1 GLN 15 HA -0.08 0.11 0.43 -0.75 4.36 4.07 1xdaA1 GLN 15 HB2 0.06 0.01 0.09 -0.04 2.15 2.27 1xdaA1 GLN 15 HB3 0.07 0.06 -0.03 -0.04 2.02 2.08 1xdaA1 GLN 15 HG2 0.05 0.07 0.01 -0.04 2.40 2.49 1xdaA1 GLN 15 HG3 0.10 -0.11 0.02 -0.04 2.39 2.36 1xdaA1 GLN 15 HE21 0.04 0.09 -0.01 -0.04 6.97 7.05 1xdaA1 GLN 15 HE22 0.05 0.01 -0.00 -0.04 7.69 7.70 1xdaA1 LEU 16 H 0.04 0.45 -0.25 -0.55 8.37 8.06 1xdaA1 LEU 16 HA 0.18 0.05 0.34 -0.75 4.35 4.17 1xdaA1 LEU 16 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1xdaA1 LEU 16 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 1xdaA1 LEU 16 HG 0.04 -0.03 -0.01 -0.04 1.64 1.60 1xdaA1 LEU 16 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1xdaA1 LEU 16 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1xdaA1 GLU 17 H -0.05 0.33 -0.40 -0.55 8.60 7.93 1xdaA1 GLU 17 HA -0.03 -0.01 0.23 -0.75 4.29 3.73 1xdaA1 GLU 17 HB2 -0.23 0.27 0.16 -0.04 2.09 2.24 1xdaA1 GLU 17 HB3 -0.14 -0.03 0.08 -0.04 1.99 1.85 1xdaA1 GLU 17 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 1xdaA1 GLU 17 HG3 -0.00 0.15 0.05 -0.04 2.34 2.49 1xdaA1 ASN 18 H -0.18 0.40 -0.66 -0.55 8.53 7.53 1xdaA1 ASN 18 HA -0.27 0.04 0.34 -0.75 4.76 4.12 1xdaA1 ASN 18 HB2 -0.57 0.19 0.07 -0.04 2.88 2.53 1xdaA1 ASN 18 HB3 -0.61 -0.05 0.03 -0.04 2.79 2.12 1xdaA1 ASN 18 HD21 -0.16 -0.08 0.02 -0.04 7.03 6.77 1xdaA1 ASN 18 HD22 -0.16 0.01 0.05 -0.04 7.74 7.61 1xdaA1 TYR 19 H -0.04 0.50 -0.24 -0.55 8.29 7.96 1xdaA1 TYR 19 HA -0.02 0.17 0.83 -0.75 4.56 4.78 1xdaA1 TYR 19 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 1xdaA1 TYR 19 HB3 -0.02 -0.08 0.17 -0.04 2.98 3.01 1xdaA1 TYR 19 HD2 -0.02 0.08 0.05 -0.04 7.15 7.21 1xdaA1 TYR 19 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.72 1xdaA1 CYS 20 H -0.04 0.40 -0.21 -0.55 8.50 8.11 1xdaA1 CYS 20 HA 0.03 0.05 0.53 -0.75 4.58 4.43 1xdaA1 CYS 20 HB2 -0.03 0.13 0.05 -0.04 2.97 3.08 1xdaA1 CYS 20 HB3 -0.00 -0.11 0.02 -0.04 2.97 2.83 1xdaA1 ASN 21 H 0.01 0.10 0.06 -0.55 8.53 8.15 1xdaA1 ASN 21 HA -0.00 0.19 0.38 -0.75 4.76 4.57 1xdaA1 ASN 21 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1xdaA1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1xdaA1 ASN 21 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 1xdaA1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73