============================================================================= 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. TYR 3 0.840 -1.652 3.133 4.403 -99.200 -91.000 TRP 6 1.040 2.215 0.400 0.259 -99.200 -91.000 TRP6 6 1.020 2.381 0.262 2.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA9 ASN 1 HA 0.06 -0.04 0.16 -0.75 4.76 4.18 1l2yA9 ASN 1 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 1l2yA9 ASN 1 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 1l2yA9 ASN 1 HD21 0.03 0.05 0.05 -0.04 7.03 7.11 1l2yA9 ASN 1 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1l2yA9 LEU 2 H 0.06 0.14 0.08 -0.55 8.37 8.10 1l2yA9 LEU 2 HA 0.07 -0.02 0.36 -0.75 4.35 4.01 1l2yA9 LEU 2 HB2 0.04 0.14 -0.30 -0.04 1.64 1.48 1l2yA9 LEU 2 HB3 0.04 0.04 0.06 -0.04 1.64 1.73 1l2yA9 LEU 2 HG 0.02 0.06 -0.03 -0.04 1.64 1.65 1l2yA9 LEU 2 HD13 0.04 -0.00 0.05 -0.04 0.93 0.98 1l2yA9 LEU 2 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1l2yA9 TYR 3 H 0.21 0.73 -0.58 -0.55 8.29 8.10 1l2yA9 TYR 3 HA 0.17 0.11 0.36 -0.75 4.56 4.44 1l2yA9 TYR 3 HB2 0.03 0.25 0.13 -0.04 3.06 3.42 1l2yA9 TYR 3 HB3 0.08 -0.06 0.02 -0.04 2.98 2.97 1l2yA9 TYR 3 HD2 0.06 0.11 -0.00 -0.04 7.15 7.27 1l2yA9 TYR 3 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 1l2yA9 ILE 4 H 0.20 0.10 -0.21 -0.55 8.25 7.80 1l2yA9 ILE 4 HA 0.16 0.10 0.43 -0.75 4.18 4.12 1l2yA9 ILE 4 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 1l2yA9 ILE 4 HG12 0.07 0.05 0.01 -0.04 1.49 1.58 1l2yA9 ILE 4 HG13 0.12 0.02 -0.00 -0.04 1.21 1.31 1l2yA9 ILE 4 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 1l2yA9 ILE 4 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.91 1l2yA9 GLN 5 H 0.10 0.08 -0.26 -0.55 8.47 7.85 1l2yA9 GLN 5 HA 0.04 0.06 0.45 -0.75 4.36 4.15 1l2yA9 GLN 5 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 1l2yA9 GLN 5 HB3 0.06 0.05 0.01 -0.04 2.02 2.09 1l2yA9 GLN 5 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 1l2yA9 GLN 5 HG3 0.05 -0.08 0.03 -0.04 2.39 2.34 1l2yA9 GLN 5 HE21 0.03 -0.05 0.02 -0.04 6.97 6.94 1l2yA9 GLN 5 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1l2yA9 TRP 6 H 0.21 0.43 -0.12 -0.55 7.97 7.93 1l2yA9 TRP 6 HA -0.08 0.08 0.53 -0.75 4.62 4.40 1l2yA9 TRP 6 HB2 -0.15 0.01 0.09 -0.04 3.23 3.15 1l2yA9 TRP 6 HB3 -0.31 0.05 0.18 -0.04 3.23 3.11 1l2yA9 TRP 6 HD1 -0.09 -0.04 -0.08 -0.04 7.22 6.97 1l2yA9 TRP 6 HE1 -0.08 0.63 -0.29 -0.04 10.20 10.43 1l2yA9 TRP 6 HE3 -0.71 0.05 -0.02 -0.04 7.59 6.86 1l2yA9 TRP 6 HZ2 -0.07 0.08 -0.29 -0.04 7.44 7.12 1l2yA9 TRP 6 HZ3 -0.12 -0.01 -0.02 -0.04 7.13 6.94 1l2yA9 TRP 6 HH2 -0.04 -0.01 -0.09 -0.04 7.19 7.01 1l2yA9 LEU 7 H 0.13 0.66 -0.01 -0.55 8.37 8.60 1l2yA9 LEU 7 HA -0.41 -0.09 0.53 -0.75 4.35 3.62 1l2yA9 LEU 7 HB2 0.10 0.09 0.21 -0.04 1.64 2.00 1l2yA9 LEU 7 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 1l2yA9 LEU 7 HG 0.37 0.10 0.08 -0.04 1.64 2.15 1l2yA9 LEU 7 HD13 0.31 -0.02 -0.04 -0.04 0.93 1.14 1l2yA9 LEU 7 HD23 0.06 -0.02 0.03 -0.04 0.89 0.92 1l2yA9 LYS 8 H -0.03 0.55 -0.14 -0.55 8.42 8.24 1l2yA9 LYS 8 HA -0.05 -0.01 0.34 -0.75 4.32 3.84 1l2yA9 LYS 8 HB2 -0.02 0.14 0.17 -0.04 1.87 2.13 1l2yA9 LYS 8 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 1l2yA9 LYS 8 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 1l2yA9 LYS 8 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.32 1l2yA9 LYS 8 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1l2yA9 LYS 8 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1l2yA9 LYS 8 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1l2yA9 LYS 8 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1l2yA9 ASP 9 H -0.17 0.30 -0.40 -0.55 8.40 7.59 1l2yA9 ASP 9 HA -0.10 0.03 0.54 -0.75 4.63 4.35 1l2yA9 ASP 9 HB2 -0.13 0.04 0.15 -0.04 2.71 2.73 1l2yA9 ASP 9 HB3 -0.28 0.06 0.11 -0.04 2.70 2.55 1l2yA9 GLY 10 H -0.34 0.14 -0.07 -0.55 8.43 7.61 1l2yA9 GLY 10 HA2 -0.18 0.03 0.28 -0.51 4.01 3.63 1l2yA9 GLY 10 HA3 -0.20 0.07 0.39 -0.51 4.01 3.76 1l2yA9 GLY 11 H -0.72 0.17 0.23 -0.55 8.43 7.56 1l2yA9 GLY 11 HA2 -2.09 0.03 0.23 -0.51 4.01 1.67 1l2yA9 GLY 11 HA3 -0.57 0.06 0.48 -0.51 4.01 3.46 1l2yA9 PRO 12 HA 0.26 0.12 0.34 -0.51 4.44 4.65 1l2yA9 PRO 12 HB2 0.05 0.03 0.01 -0.04 2.28 2.32 1l2yA9 PRO 12 HB3 0.15 0.02 0.09 -0.04 2.02 2.24 1l2yA9 PRO 12 HG2 0.10 0.03 0.09 -0.04 2.03 2.20 1l2yA9 PRO 12 HG3 0.32 0.03 0.08 -0.04 2.03 2.42 1l2yA9 PRO 12 HD2 -0.08 0.16 0.26 -0.04 3.68 3.98 1l2yA9 PRO 12 HD3 -0.04 0.06 0.22 -0.04 3.65 3.85 1l2yA9 SER 13 H -0.13 0.36 -0.32 -0.55 8.46 7.82 1l2yA9 SER 13 HA -0.02 0.08 0.46 -0.75 4.49 4.25 1l2yA9 SER 13 HB2 -0.04 -0.02 0.15 -0.04 3.95 3.99 1l2yA9 SER 13 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.86 1l2yA9 SER 14 H -0.15 0.35 -0.74 -0.55 8.46 7.38 1l2yA9 SER 14 HA -0.09 0.11 0.41 -0.75 4.49 4.17 1l2yA9 SER 14 HB2 -0.19 0.18 -0.09 -0.04 3.95 3.81 1l2yA9 SER 14 HB3 -0.14 -0.07 0.04 -0.04 3.93 3.72 1l2yA9 GLY 15 H 0.01 0.25 -0.32 -0.55 8.43 7.83 1l2yA9 GLY 15 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 1l2yA9 GLY 15 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 1l2yA9 ARG 16 H 0.08 0.38 -0.59 -0.55 8.46 7.78 1l2yA9 ARG 16 HA 0.10 0.06 0.57 -0.75 4.34 4.31 1l2yA9 ARG 16 HB2 0.10 -0.03 0.06 -0.04 1.90 1.99 1l2yA9 ARG 16 HB3 0.24 -0.02 0.00 -0.04 1.80 1.98 1l2yA9 ARG 16 HG2 0.15 0.28 -0.19 -0.04 1.67 1.87 1l2yA9 ARG 16 HG3 0.08 -0.06 0.02 -0.04 1.67 1.67 1l2yA9 ARG 16 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.20 1l2yA9 ARG 16 HD3 0.22 -0.02 -0.04 -0.04 3.22 3.34 1l2yA9 PRO 17 HA 0.06 0.08 0.33 -0.51 4.44 4.40 1l2yA9 PRO 17 HB2 -0.12 0.10 -0.02 -0.04 2.28 2.20 1l2yA9 PRO 17 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1l2yA9 PRO 17 HG2 -0.05 0.00 -0.02 -0.04 2.03 1.92 1l2yA9 PRO 17 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.01 1l2yA9 PRO 17 HD2 0.04 0.02 0.20 -0.04 3.68 3.91 1l2yA9 PRO 17 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1l2yA9 PRO 18 HA -2.67 0.09 0.38 -0.51 4.44 1.73 1l2yA9 PRO 18 HB2 -0.79 0.07 -0.08 -0.04 2.28 1.44 1l2yA9 PRO 18 HB3 -2.32 -0.02 0.05 -0.04 2.02 -0.31 1l2yA9 PRO 18 HG2 -0.33 0.01 0.04 -0.04 2.03 1.70 1l2yA9 PRO 18 HG3 -0.34 0.00 0.04 -0.04 2.03 1.69 1l2yA9 PRO 18 HD2 -0.21 0.06 0.18 -0.04 3.68 3.66 1l2yA9 PRO 18 HD3 -0.23 0.14 0.13 -0.04 3.65 3.65 1l2yA9 PRO 19 HA -0.18 0.09 0.54 -0.51 4.44 4.38 1l2yA9 PRO 19 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.13 1l2yA9 PRO 19 HB3 -0.11 0.04 0.04 -0.04 2.02 1.96 1l2yA9 PRO 19 HG2 -0.08 -0.00 -0.03 -0.04 2.03 1.87 1l2yA9 PRO 19 HG3 -0.05 0.03 -0.11 -0.04 2.03 1.86 1l2yA9 PRO 19 HD2 -1.00 0.03 0.19 -0.04 3.68 2.86 1l2yA9 PRO 19 HD3 -0.76 0.23 0.18 -0.04 3.65 3.26 1l2yA9 SER 20 H -0.07 0.26 0.06 -0.55 8.46 8.16 1l2yA9 SER 20 HA 0.00 0.19 0.41 -0.75 4.49 4.34 1l2yA9 SER 20 HB2 -0.04 0.09 -0.28 -0.04 3.95 3.68 1l2yA9 SER 20 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.85