============================================================================= 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 -1.658 2.653 4.559 -99.200 -91.000 TRP 6 1.040 2.161 0.464 0.365 -99.200 -91.000 TRP6 6 1.020 2.294 0.260 2.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA13 ASN 1 HA 0.04 0.07 0.24 -0.75 4.76 4.36 1l2yA13 ASN 1 HB2 0.06 -0.04 0.04 -0.04 2.88 2.91 1l2yA13 ASN 1 HB3 0.09 -0.10 -0.06 -0.04 2.79 2.68 1l2yA13 ASN 1 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 1l2yA13 ASN 1 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1l2yA13 LEU 2 H 0.06 0.20 0.07 -0.55 8.37 8.16 1l2yA13 LEU 2 HA 0.07 -0.00 0.39 -0.75 4.35 4.06 1l2yA13 LEU 2 HB2 0.04 0.21 0.04 -0.04 1.64 1.89 1l2yA13 LEU 2 HB3 0.04 0.00 0.08 -0.04 1.64 1.71 1l2yA13 LEU 2 HG 0.03 -0.01 -0.04 -0.04 1.64 1.59 1l2yA13 LEU 2 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 1l2yA13 LEU 2 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1l2yA13 TYR 3 H 0.20 0.78 -0.45 -0.55 8.29 8.27 1l2yA13 TYR 3 HA 0.17 0.09 0.34 -0.75 4.56 4.40 1l2yA13 TYR 3 HB2 0.01 0.21 0.11 -0.04 3.06 3.35 1l2yA13 TYR 3 HB3 0.07 -0.04 -0.01 -0.04 2.98 2.96 1l2yA13 TYR 3 HD2 0.01 0.10 -0.00 -0.04 7.15 7.21 1l2yA13 TYR 3 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.79 1l2yA13 ILE 4 H 0.18 0.08 -0.35 -0.55 8.25 7.62 1l2yA13 ILE 4 HA 0.14 0.10 0.45 -0.75 4.18 4.12 1l2yA13 ILE 4 HB 0.08 -0.03 0.04 -0.04 1.89 1.93 1l2yA13 ILE 4 HG12 0.07 0.06 -0.00 -0.04 1.49 1.58 1l2yA13 ILE 4 HG13 0.13 -0.01 -0.03 -0.04 1.21 1.27 1l2yA13 ILE 4 HG23 0.05 0.02 -0.07 -0.04 0.93 0.90 1l2yA13 ILE 4 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.89 1l2yA13 GLN 5 H 0.09 0.10 -0.16 -0.55 8.47 7.95 1l2yA13 GLN 5 HA 0.03 0.06 0.45 -0.75 4.36 4.15 1l2yA13 GLN 5 HB2 0.08 0.09 0.17 -0.04 2.15 2.44 1l2yA13 GLN 5 HB3 0.05 0.05 0.01 -0.04 2.02 2.10 1l2yA13 GLN 5 HG2 0.03 0.04 0.03 -0.04 2.40 2.47 1l2yA13 GLN 5 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 1l2yA13 GLN 5 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 1l2yA13 GLN 5 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1l2yA13 TRP 6 H 0.20 0.50 -0.11 -0.55 7.97 8.00 1l2yA13 TRP 6 HA -0.09 0.08 0.43 -0.75 4.62 4.28 1l2yA13 TRP 6 HB2 -0.14 0.01 0.04 -0.04 3.23 3.11 1l2yA13 TRP 6 HB3 -0.34 0.02 0.13 -0.04 3.23 3.00 1l2yA13 TRP 6 HD1 -0.09 -0.04 -0.10 -0.04 7.22 6.95 1l2yA13 TRP 6 HE1 -0.07 0.65 -0.34 -0.04 10.20 10.40 1l2yA13 TRP 6 HE3 -0.97 0.06 -0.04 -0.04 7.59 6.60 1l2yA13 TRP 6 HZ2 -0.06 0.08 -0.32 -0.04 7.44 7.10 1l2yA13 TRP 6 HZ3 -0.21 -0.01 -0.02 -0.04 7.13 6.85 1l2yA13 TRP 6 HH2 -0.03 -0.00 -0.08 -0.04 7.19 7.03 1l2yA13 LEU 7 H 0.08 0.67 -0.04 -0.55 8.37 8.54 1l2yA13 LEU 7 HA -0.40 -0.06 0.52 -0.75 4.35 3.66 1l2yA13 LEU 7 HB2 0.07 0.10 0.22 -0.04 1.64 1.99 1l2yA13 LEU 7 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 1l2yA13 LEU 7 HG 0.18 0.09 0.09 -0.04 1.64 1.96 1l2yA13 LEU 7 HD13 0.31 -0.02 -0.03 -0.04 0.93 1.15 1l2yA13 LEU 7 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 1l2yA13 LYS 8 H -0.04 0.54 -0.17 -0.55 8.42 8.20 1l2yA13 LYS 8 HA -0.06 -0.01 0.42 -0.75 4.32 3.92 1l2yA13 LYS 8 HB2 -0.01 0.01 0.13 -0.04 1.87 1.97 1l2yA13 LYS 8 HB3 -0.03 0.19 0.11 -0.04 1.79 2.02 1l2yA13 LYS 8 HG2 -0.04 0.01 0.10 -0.04 1.46 1.49 1l2yA13 LYS 8 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.39 1l2yA13 LYS 8 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1l2yA13 LYS 8 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1l2yA13 LYS 8 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1l2yA13 LYS 8 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1l2yA13 ASP 9 H -0.20 0.34 -0.46 -0.55 8.40 7.53 1l2yA13 ASP 9 HA -0.12 0.05 0.64 -0.75 4.63 4.45 1l2yA13 ASP 9 HB2 -0.36 0.15 0.10 -0.04 2.71 2.57 1l2yA13 ASP 9 HB3 -0.16 -0.03 0.15 -0.04 2.70 2.61 1l2yA13 GLY 10 H -0.27 0.52 -0.30 -0.55 8.43 7.83 1l2yA13 GLY 10 HA2 -0.19 0.01 0.27 -0.51 4.01 3.58 1l2yA13 GLY 10 HA3 -0.20 0.12 0.67 -0.51 4.01 4.10 1l2yA13 GLY 11 H -0.77 0.29 0.05 -0.55 8.43 7.46 1l2yA13 GLY 11 HA2 -2.60 0.05 0.16 -0.51 4.01 1.11 1l2yA13 GLY 11 HA3 -0.77 0.04 0.31 -0.51 4.01 3.09 1l2yA13 PRO 12 HA 0.22 0.10 0.34 -0.51 4.44 4.59 1l2yA13 PRO 12 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 1l2yA13 PRO 12 HB3 0.14 0.01 0.11 -0.04 2.02 2.24 1l2yA13 PRO 12 HG2 0.10 0.03 0.08 -0.04 2.03 2.19 1l2yA13 PRO 12 HG3 0.32 0.02 0.08 -0.04 2.03 2.41 1l2yA13 PRO 12 HD2 -0.11 0.18 0.23 -0.04 3.68 3.95 1l2yA13 PRO 12 HD3 -0.06 0.06 0.20 -0.04 3.65 3.80 1l2yA13 SER 13 H -0.18 0.37 -0.50 -0.55 8.46 7.61 1l2yA13 SER 13 HA -0.04 0.08 0.54 -0.75 4.49 4.31 1l2yA13 SER 13 HB2 -0.06 -0.04 0.15 -0.04 3.95 3.96 1l2yA13 SER 13 HB3 -0.06 -0.07 0.05 -0.04 3.93 3.81 1l2yA13 SER 14 H -0.19 0.43 -0.54 -0.55 8.46 7.62 1l2yA13 SER 14 HA -0.11 0.16 0.44 -0.75 4.49 4.23 1l2yA13 SER 14 HB2 -0.28 0.11 -0.10 -0.04 3.95 3.64 1l2yA13 SER 14 HB3 -0.18 -0.06 0.06 -0.04 3.93 3.71 1l2yA13 GLY 15 H -0.01 0.21 -0.32 -0.55 8.43 7.76 1l2yA13 GLY 15 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 1l2yA13 GLY 15 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1l2yA13 ARG 16 H 0.05 0.37 -0.67 -0.55 8.46 7.66 1l2yA13 ARG 16 HA 0.10 0.06 0.52 -0.75 4.34 4.27 1l2yA13 ARG 16 HB2 0.08 0.01 0.07 -0.04 1.90 2.02 1l2yA13 ARG 16 HB3 0.23 -0.02 -0.02 -0.04 1.80 1.95 1l2yA13 ARG 16 HG2 0.18 0.17 -0.11 -0.04 1.67 1.87 1l2yA13 ARG 16 HG3 0.09 -0.05 0.03 -0.04 1.67 1.70 1l2yA13 ARG 16 HD2 0.18 -0.02 -0.04 -0.04 3.22 3.30 1l2yA13 ARG 16 HD3 0.10 -0.05 -0.03 -0.04 3.22 3.20 1l2yA13 PRO 17 HA 0.12 0.09 0.29 -0.51 4.44 4.42 1l2yA13 PRO 17 HB2 -0.06 0.08 -0.04 -0.04 2.28 2.22 1l2yA13 PRO 17 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1l2yA13 PRO 17 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1l2yA13 PRO 17 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1l2yA13 PRO 17 HD2 0.07 0.02 0.19 -0.04 3.68 3.93 1l2yA13 PRO 17 HD3 0.06 0.19 0.21 -0.04 3.65 4.07 1l2yA13 PRO 18 HA -2.34 0.10 0.37 -0.51 4.44 2.05 1l2yA13 PRO 18 HB2 -0.57 0.07 -0.08 -0.04 2.28 1.66 1l2yA13 PRO 18 HB3 -1.46 -0.01 0.04 -0.04 2.02 0.56 1l2yA13 PRO 18 HG2 -0.22 -0.01 0.05 -0.04 2.03 1.81 1l2yA13 PRO 18 HG3 -0.18 0.01 0.04 -0.04 2.03 1.86 1l2yA13 PRO 18 HD2 -0.10 0.05 0.17 -0.04 3.68 3.76 1l2yA13 PRO 18 HD3 -0.02 0.16 0.13 -0.04 3.65 3.88 1l2yA13 PRO 19 HA -0.15 0.06 0.52 -0.51 4.44 4.36 1l2yA13 PRO 19 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.18 1l2yA13 PRO 19 HB3 -0.09 0.05 0.04 -0.04 2.02 1.98 1l2yA13 PRO 19 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 1l2yA13 PRO 19 HG3 -0.06 0.01 -0.18 -0.04 2.03 1.76 1l2yA13 PRO 19 HD2 -1.10 0.05 0.19 -0.04 3.68 2.77 1l2yA13 PRO 19 HD3 -0.91 0.25 0.17 -0.04 3.65 3.12 1l2yA13 SER 20 H -0.07 0.09 0.06 -0.55 8.46 8.00 1l2yA13 SER 20 HA -0.04 0.20 0.57 -0.75 4.49 4.47 1l2yA13 SER 20 HB2 -0.06 0.07 -0.02 -0.04 3.95 3.90 1l2yA13 SER 20 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92