============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 -2.171 -7.756 -1.221 -99.200 -91.000 TRP 14 1.040 5.469 5.947 -7.323 -99.200 -91.000 TRP6 14 1.020 3.851 7.628 -7.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrdA12 GLY 1 HA2 0.04 0.03 0.19 -0.51 4.01 3.76 2jrdA12 GLY 1 HA3 0.03 0.06 0.14 -0.51 4.01 3.74 2jrdA12 LEU 2 H 0.07 0.26 0.14 -0.55 8.37 8.29 2jrdA12 LEU 2 HA 0.03 0.14 0.63 -0.75 4.35 4.40 2jrdA12 LEU 2 HB2 0.03 0.06 0.15 -0.04 1.64 1.85 2jrdA12 LEU 2 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 2jrdA12 LEU 2 HG -0.00 -0.06 0.07 -0.04 1.64 1.61 2jrdA12 LEU 2 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jrdA12 LEU 2 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2jrdA12 PHE 3 H 0.20 0.21 0.07 -0.55 8.34 8.27 2jrdA12 PHE 3 HA 0.01 0.05 0.36 -0.75 4.62 4.28 2jrdA12 PHE 3 HB2 0.01 0.01 0.14 -0.04 3.15 3.26 2jrdA12 PHE 3 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 2jrdA12 PHE 3 HD2 0.01 -0.01 0.03 -0.04 7.28 7.27 2jrdA12 PHE 3 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 2jrdA12 PHE 3 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2jrdA12 GLY 4 H 0.14 0.10 -0.97 -0.55 8.43 7.15 2jrdA12 GLY 4 HA2 0.12 0.10 0.48 -0.51 4.01 4.20 2jrdA12 GLY 4 HA3 0.08 0.09 0.19 -0.51 4.01 3.86 2jrdA12 ALA 5 H 0.05 0.50 -0.05 -0.55 8.40 8.35 2jrdA12 ALA 5 HA 0.03 0.11 0.64 -0.75 4.34 4.36 2jrdA12 ALA 5 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2jrdA12 ILE 6 H 0.00 0.54 0.00 -0.55 8.25 8.24 2jrdA12 ILE 6 HA -0.03 0.02 0.35 -0.75 4.18 3.77 2jrdA12 ILE 6 HB -0.12 0.16 0.07 -0.04 1.89 1.95 2jrdA12 ILE 6 HG12 -0.08 -0.01 -0.00 -0.04 1.49 1.35 2jrdA12 ILE 6 HG13 -0.09 0.16 -0.15 -0.04 1.21 1.09 2jrdA12 ILE 6 HG23 -0.12 -0.02 -0.02 -0.04 0.93 0.74 2jrdA12 ILE 6 HD13 -0.33 0.00 -0.04 -0.04 0.88 0.48 2jrdA12 ALA 7 H 0.05 0.28 -0.62 -0.55 8.40 7.56 2jrdA12 ALA 7 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 2jrdA12 ALA 7 HB3 0.06 0.07 0.02 -0.04 1.41 1.52 2jrdA12 GLY 8 H 0.03 0.55 -0.29 -0.55 8.43 8.17 2jrdA12 GLY 8 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 2jrdA12 GLY 8 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2jrdA12 ALA 9 H 0.02 0.42 -0.23 -0.55 8.40 8.05 2jrdA12 ALA 9 HA 0.02 0.13 0.67 -0.75 4.34 4.40 2jrdA12 ALA 9 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2jrdA12 ILE 10 H 0.04 0.60 0.07 -0.55 8.25 8.41 2jrdA12 ILE 10 HA 0.08 -0.08 0.39 -0.75 4.18 3.82 2jrdA12 ILE 10 HB 0.07 0.22 0.21 -0.04 1.89 2.34 2jrdA12 ILE 10 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.42 2jrdA12 ILE 10 HG13 0.02 0.11 -0.37 -0.04 1.21 0.94 2jrdA12 ILE 10 HG23 0.10 -0.01 -0.05 -0.04 0.93 0.93 2jrdA12 ILE 10 HD13 0.05 -0.00 -0.04 -0.04 0.88 0.84 2jrdA12 GLU 11 H 0.09 0.32 -0.87 -0.55 8.60 7.59 2jrdA12 GLU 11 HA 0.21 0.02 0.34 -0.75 4.29 4.10 2jrdA12 GLU 11 HB2 0.07 0.25 0.08 -0.04 2.09 2.46 2jrdA12 GLU 11 HB3 0.11 -0.05 0.03 -0.04 1.99 2.05 2jrdA12 GLU 11 HG2 0.07 0.08 0.03 -0.04 2.34 2.48 2jrdA12 GLU 11 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 2jrdA12 ASN 12 H 0.07 0.92 -0.13 -0.55 8.53 8.85 2jrdA12 ASN 12 HA -0.16 0.18 0.96 -0.75 4.76 5.00 2jrdA12 ASN 12 HB2 -0.12 -0.04 0.12 -0.04 2.88 2.80 2jrdA12 ASN 12 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.69 2jrdA12 ASN 12 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2jrdA12 ASN 12 HD22 -0.00 -0.07 0.09 -0.04 7.74 7.72 2jrdA12 GLY 13 H 0.07 0.30 0.11 -0.55 8.43 8.35 2jrdA12 GLY 13 HA2 -0.02 0.08 0.40 -0.51 4.01 3.95 2jrdA12 GLY 13 HA3 0.04 0.01 0.22 -0.51 4.01 3.76 2jrdA12 TRP 14 H 0.28 0.43 -0.18 -0.55 7.97 7.95 2jrdA12 TRP 14 HA -0.00 0.05 0.42 -0.75 4.62 4.33 2jrdA12 TRP 14 HB2 0.00 0.00 0.05 -0.04 3.23 3.24 2jrdA12 TRP 14 HB3 0.00 0.19 0.09 -0.04 3.23 3.47 2jrdA12 TRP 14 HD1 0.00 -0.02 -0.25 -0.04 7.22 6.92 2jrdA12 TRP 14 HE1 0.00 0.00 -0.11 -0.04 10.20 10.05 2jrdA12 TRP 14 HE3 0.00 0.11 -0.07 -0.04 7.59 7.59 2jrdA12 TRP 14 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 2jrdA12 TRP 14 HZ3 0.00 0.14 0.11 -0.04 7.13 7.34 2jrdA12 TRP 14 HH2 0.00 -0.03 0.02 -0.04 7.19 7.15 2jrdA12 GLU 15 H -0.65 0.20 -0.44 -0.55 8.60 7.17 2jrdA12 GLU 15 HA -0.96 0.01 0.28 -0.75 4.29 2.86 2jrdA12 GLU 15 HB2 -0.58 0.17 0.17 -0.04 2.09 1.80 2jrdA12 GLU 15 HB3 -0.32 0.02 -0.03 -0.04 1.99 1.61 2jrdA12 GLU 15 HG2 -0.56 -0.04 0.11 -0.04 2.34 1.81 2jrdA12 GLU 15 HG3 -0.66 0.00 0.08 -0.04 2.34 1.72 2jrdA12 GLY 16 H -0.13 0.31 -0.88 -0.55 8.43 7.18 2jrdA12 GLY 16 HA2 -0.07 0.03 0.53 -0.51 4.01 3.99 2jrdA12 GLY 16 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 2jrdA12 MET 17 H 0.04 0.20 0.11 -0.55 8.47 8.27 2jrdA12 MET 17 HA 0.04 0.09 0.43 -0.75 4.52 4.34 2jrdA12 MET 17 HB2 0.15 -0.03 0.18 -0.04 2.15 2.41 2jrdA12 MET 17 HB3 0.12 -0.02 0.04 -0.04 2.03 2.13 2jrdA12 MET 17 HG2 0.07 -0.07 0.03 -0.04 2.63 2.62 2jrdA12 MET 17 HG3 0.05 0.03 0.06 -0.04 2.56 2.66 2jrdA12 MET 17 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 2jrdA12 ILE 18 H 0.01 0.17 -0.78 -0.55 8.25 7.10 2jrdA12 ILE 18 HA 0.17 -0.04 0.31 -0.75 4.18 3.87 2jrdA12 ILE 18 HB -0.08 0.31 0.11 -0.04 1.89 2.19 2jrdA12 ILE 18 HG12 0.52 -0.04 -0.11 -0.04 1.49 1.81 2jrdA12 ILE 18 HG13 -0.30 0.08 -0.32 -0.04 1.21 0.64 2jrdA12 ILE 18 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.75 2jrdA12 ILE 18 HD13 -0.26 -0.02 -0.03 -0.04 0.88 0.53 2jrdA12 ASP 19 H -0.01 0.17 -0.06 -0.55 8.40 7.95 2jrdA12 ASP 19 HA 0.01 -0.10 0.32 -0.75 4.63 4.11 2jrdA12 ASP 19 HB2 -0.02 0.02 0.15 -0.04 2.71 2.82 2jrdA12 ASP 19 HB3 -0.00 0.14 -0.05 -0.04 2.70 2.74 2jrdA12 GLY 20 H 0.01 -0.03 0.09 -0.55 8.43 7.96 2jrdA12 GLY 20 HA2 0.02 0.19 0.24 -0.51 4.01 3.95 2jrdA12 GLY 20 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71