============================================================================= 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 -19.882 14.159 6.069 -99.200 -91.000 TYR 19 0.840 -8.226 18.379 7.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aiyA6 GLY 1 HA2 -0.04 0.01 0.13 -0.51 4.01 3.61 2aiyA6 GLY 1 HA3 -0.07 0.05 0.15 -0.51 4.01 3.63 2aiyA6 ILE 2 H -0.17 0.18 0.05 -0.55 8.25 7.75 2aiyA6 ILE 2 HA -0.32 0.06 0.34 -0.75 4.18 3.50 2aiyA6 ILE 2 HB -0.78 0.08 0.07 -0.04 1.89 1.23 2aiyA6 ILE 2 HG12 -0.14 0.01 -0.13 -0.04 1.49 1.19 2aiyA6 ILE 2 HG13 -0.37 -0.00 -0.04 -0.04 1.21 0.75 2aiyA6 ILE 2 HG23 -0.17 -0.10 -0.10 -0.04 0.93 0.51 2aiyA6 ILE 2 HD13 -0.16 0.03 0.01 -0.04 0.88 0.73 2aiyA6 VAL 3 H -0.10 0.18 0.24 -0.55 8.24 8.01 2aiyA6 VAL 3 HA -0.02 0.04 0.41 -0.75 4.13 3.80 2aiyA6 VAL 3 HB -0.03 0.03 0.17 -0.04 2.12 2.24 2aiyA6 VAL 3 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 2aiyA6 VAL 3 HG23 -0.05 0.00 0.11 -0.04 0.95 0.97 2aiyA6 GLU 4 H -0.04 0.44 0.07 -0.55 8.60 8.53 2aiyA6 GLU 4 HA -0.01 0.04 0.34 -0.75 4.29 3.91 2aiyA6 GLU 4 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2aiyA6 GLU 4 HB3 -0.02 0.22 0.06 -0.04 1.99 2.21 2aiyA6 GLU 4 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 2aiyA6 GLU 4 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2aiyA6 GLN 5 H -0.02 0.17 -0.88 -0.55 8.47 7.20 2aiyA6 GLN 5 HA 0.01 0.08 0.30 -0.75 4.36 4.00 2aiyA6 GLN 5 HB2 0.01 -0.02 -0.08 -0.04 2.15 2.02 2aiyA6 GLN 5 HB3 0.00 0.08 -0.12 -0.04 2.02 1.95 2aiyA6 GLN 5 HG2 0.06 0.02 -0.45 -0.04 2.40 1.98 2aiyA6 GLN 5 HG3 0.05 0.01 -0.07 -0.04 2.39 2.34 2aiyA6 GLN 5 HE21 0.19 0.00 -0.10 -0.04 6.97 7.02 2aiyA6 GLN 5 HE22 0.37 0.01 -0.04 -0.04 7.69 7.99 2aiyA6 CYS 6 H 0.02 0.70 -0.12 -0.55 8.50 8.55 2aiyA6 CYS 6 HA 0.03 0.04 0.49 -0.75 4.58 4.39 2aiyA6 CYS 6 HB2 0.03 0.13 0.07 -0.04 2.97 3.17 2aiyA6 CYS 6 HB3 0.04 -0.11 0.10 -0.04 2.97 2.95 2aiyA6 CYS 7 H 0.01 0.43 -0.35 -0.55 8.50 8.05 2aiyA6 CYS 7 HA 0.00 0.04 0.47 -0.75 4.58 4.34 2aiyA6 CYS 7 HB2 -0.00 0.02 0.05 -0.04 2.97 3.00 2aiyA6 CYS 7 HB3 -0.00 0.07 0.04 -0.04 2.97 3.03 2aiyA6 THR 8 H 0.01 0.15 -0.71 -0.55 8.28 7.18 2aiyA6 THR 8 HA 0.00 0.07 0.44 -0.75 4.39 4.14 2aiyA6 THR 8 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 2aiyA6 THR 8 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 2aiyA6 SER 9 H 0.01 0.11 -0.09 -0.55 8.46 7.94 2aiyA6 SER 9 HA 0.00 0.13 0.46 -0.75 4.49 4.33 2aiyA6 SER 9 HB2 0.01 0.07 -0.23 -0.04 3.95 3.75 2aiyA6 SER 9 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 2aiyA6 ILE 10 H 0.01 0.30 -0.00 -0.55 8.25 8.01 2aiyA6 ILE 10 HA 0.01 0.04 0.47 -0.75 4.18 3.95 2aiyA6 ILE 10 HB 0.00 0.29 0.05 -0.04 1.89 2.19 2aiyA6 ILE 10 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.39 2aiyA6 ILE 10 HG13 0.00 0.00 0.04 -0.04 1.21 1.21 2aiyA6 ILE 10 HG23 -0.01 -0.05 -0.04 -0.04 0.93 0.79 2aiyA6 ILE 10 HD13 0.00 -0.05 -0.23 -0.04 0.88 0.56 2aiyA6 CYS 11 H 0.02 0.09 0.15 -0.55 8.50 8.21 2aiyA6 CYS 11 HA 0.02 0.21 0.76 -0.75 4.58 4.82 2aiyA6 CYS 11 HB2 0.04 0.01 -0.02 -0.04 2.97 2.96 2aiyA6 CYS 11 HB3 0.04 -0.10 0.10 -0.04 2.97 2.97 2aiyA6 SER 12 H 0.01 0.12 0.15 -0.55 8.46 8.20 2aiyA6 SER 12 HA -0.06 0.20 0.59 -0.75 4.49 4.48 2aiyA6 SER 12 HB2 0.03 0.15 0.12 -0.04 3.95 4.20 2aiyA6 SER 12 HB3 0.04 -0.04 0.13 -0.04 3.93 4.02 2aiyA6 LEU 13 H -0.23 0.24 0.20 -0.55 8.37 8.04 2aiyA6 LEU 13 HA -0.13 0.13 0.41 -0.75 4.35 4.01 2aiyA6 LEU 13 HB2 -0.21 0.08 0.15 -0.04 1.64 1.62 2aiyA6 LEU 13 HB3 -0.53 -0.01 0.12 -0.04 1.64 1.18 2aiyA6 LEU 13 HG -0.12 -0.01 0.07 -0.04 1.64 1.54 2aiyA6 LEU 13 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 2aiyA6 LEU 13 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.51 2aiyA6 TYR 14 H -0.42 0.08 -0.17 -0.55 8.29 7.23 2aiyA6 TYR 14 HA -0.05 0.13 0.39 -0.75 4.56 4.27 2aiyA6 TYR 14 HB2 -0.04 -0.01 -0.00 -0.04 3.06 2.97 2aiyA6 TYR 14 HB3 -0.04 0.08 0.05 -0.04 2.98 3.03 2aiyA6 TYR 14 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 2aiyA6 TYR 14 HE2 -0.01 0.04 0.01 -0.04 6.85 6.84 2aiyA6 GLN 15 H -0.02 0.17 -0.51 -0.55 8.47 7.57 2aiyA6 GLN 15 HA -0.15 0.14 0.51 -0.75 4.36 4.11 2aiyA6 GLN 15 HB2 -0.04 0.14 0.09 -0.04 2.15 2.29 2aiyA6 GLN 15 HB3 -0.08 0.02 0.04 -0.04 2.02 1.96 2aiyA6 GLN 15 HG2 0.00 0.06 -0.01 -0.04 2.40 2.42 2aiyA6 GLN 15 HG3 0.03 -0.13 0.03 -0.04 2.39 2.28 2aiyA6 GLN 15 HE21 0.04 0.08 0.04 -0.04 6.97 7.08 2aiyA6 GLN 15 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2aiyA6 LEU 16 H -0.12 0.30 -0.18 -0.55 8.37 7.82 2aiyA6 LEU 16 HA -0.19 0.06 0.39 -0.75 4.35 3.86 2aiyA6 LEU 16 HB2 -0.06 0.14 0.10 -0.04 1.64 1.78 2aiyA6 LEU 16 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 2aiyA6 LEU 16 HG -0.03 0.15 -0.03 -0.04 1.64 1.68 2aiyA6 LEU 16 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2aiyA6 LEU 16 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2aiyA6 GLU 17 H -0.11 0.29 -0.38 -0.55 8.60 7.85 2aiyA6 GLU 17 HA -0.04 0.02 0.35 -0.75 4.29 3.88 2aiyA6 GLU 17 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 2aiyA6 GLU 17 HB3 -0.02 0.23 0.09 -0.04 1.99 2.25 2aiyA6 GLU 17 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 2aiyA6 GLU 17 HG3 -0.01 0.05 -0.18 -0.04 2.34 2.15 2aiyA6 ASN 18 H -0.28 0.25 -0.52 -0.55 8.53 7.44 2aiyA6 ASN 18 HA -0.05 0.09 0.47 -0.75 4.76 4.51 2aiyA6 ASN 18 HB2 -0.45 0.11 0.06 -0.04 2.88 2.56 2aiyA6 ASN 18 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.79 2aiyA6 ASN 18 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2aiyA6 ASN 18 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 2aiyA6 TYR 19 H -0.21 0.35 -0.53 -0.55 8.29 7.35 2aiyA6 TYR 19 HA 0.01 0.14 0.77 -0.75 4.56 4.73 2aiyA6 TYR 19 HB2 0.00 0.09 0.08 -0.04 3.06 3.19 2aiyA6 TYR 19 HB3 0.00 -0.08 0.15 -0.04 2.98 3.01 2aiyA6 TYR 19 HD2 0.01 0.07 -0.19 -0.04 7.15 7.00 2aiyA6 TYR 19 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2aiyA6 CYS 20 H 0.04 0.25 -0.38 -0.55 8.50 7.86 2aiyA6 CYS 20 HA 0.05 0.06 0.66 -0.75 4.58 4.60 2aiyA6 CYS 20 HB2 0.02 0.00 0.06 -0.04 2.97 3.01 2aiyA6 CYS 20 HB3 0.01 0.16 0.07 -0.04 2.97 3.18 2aiyA6 ASN 21 H 0.03 0.06 0.06 -0.55 8.53 8.13 2aiyA6 ASN 21 HA 0.02 0.25 0.57 -0.75 4.76 4.85 2aiyA6 ASN 21 HB2 0.02 0.04 0.00 -0.04 2.88 2.90 2aiyA6 ASN 21 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 2aiyA6 ASN 21 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2aiyA6 ASN 21 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71