============================================================================= 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 -1.450 3.358 4.042 -99.200 -91.000 TRP 6 1.040 2.333 0.522 0.266 -99.200 -91.000 TRP6 6 1.020 2.486 0.501 2.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA14 ASN 1 HA 0.05 -0.04 0.17 -0.75 4.76 4.18 1l2yA14 ASN 1 HB2 0.02 0.02 0.07 -0.04 2.88 2.95 1l2yA14 ASN 1 HB3 0.03 0.02 0.08 -0.04 2.79 2.87 1l2yA14 ASN 1 HD21 0.02 0.02 0.04 -0.04 7.03 7.06 1l2yA14 ASN 1 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1l2yA14 LEU 2 H 0.07 0.29 0.15 -0.55 8.37 8.33 1l2yA14 LEU 2 HA 0.07 0.15 0.83 -0.75 4.35 4.64 1l2yA14 LEU 2 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1l2yA14 LEU 2 HB3 0.03 0.01 0.08 -0.04 1.64 1.71 1l2yA14 LEU 2 HG 0.02 0.03 -0.00 -0.04 1.64 1.64 1l2yA14 LEU 2 HD13 0.04 -0.01 0.07 -0.04 0.93 0.99 1l2yA14 LEU 2 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 1l2yA14 TYR 3 H 0.21 0.18 0.04 -0.55 8.29 8.17 1l2yA14 TYR 3 HA 0.16 0.11 0.35 -0.75 4.56 4.43 1l2yA14 TYR 3 HB2 0.02 0.05 0.16 -0.04 3.06 3.25 1l2yA14 TYR 3 HB3 0.08 0.02 0.01 -0.04 2.98 3.04 1l2yA14 TYR 3 HD2 0.06 0.09 0.01 -0.04 7.15 7.26 1l2yA14 TYR 3 HE2 0.05 0.06 -0.08 -0.04 6.85 6.85 1l2yA14 ILE 4 H 0.18 0.13 -0.28 -0.55 8.25 7.74 1l2yA14 ILE 4 HA 0.15 0.08 0.40 -0.75 4.18 4.06 1l2yA14 ILE 4 HB 0.08 0.02 0.04 -0.04 1.89 1.99 1l2yA14 ILE 4 HG12 0.08 0.03 0.01 -0.04 1.49 1.57 1l2yA14 ILE 4 HG13 0.11 -0.08 0.00 -0.04 1.21 1.20 1l2yA14 ILE 4 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 1l2yA14 ILE 4 HD13 0.05 0.03 -0.00 -0.04 0.88 0.92 1l2yA14 GLN 5 H 0.10 0.16 -0.20 -0.55 8.47 7.98 1l2yA14 GLN 5 HA 0.04 0.05 0.42 -0.75 4.36 4.12 1l2yA14 GLN 5 HB2 0.07 -0.02 0.16 -0.04 2.15 2.31 1l2yA14 GLN 5 HB3 0.07 0.08 0.05 -0.04 2.02 2.19 1l2yA14 GLN 5 HG2 0.03 0.03 0.02 -0.04 2.40 2.44 1l2yA14 GLN 5 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 1l2yA14 GLN 5 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1l2yA14 GLN 5 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 1l2yA14 TRP 6 H 0.20 0.41 -0.09 -0.55 7.97 7.95 1l2yA14 TRP 6 HA -0.08 0.09 0.45 -0.75 4.62 4.33 1l2yA14 TRP 6 HB2 -0.17 0.02 0.08 -0.04 3.23 3.12 1l2yA14 TRP 6 HB3 -0.33 0.01 0.15 -0.04 3.23 3.03 1l2yA14 TRP 6 HD1 -0.10 -0.03 -0.07 -0.04 7.22 6.97 1l2yA14 TRP 6 HE1 -0.09 0.51 -0.32 -0.04 10.20 10.27 1l2yA14 TRP 6 HE3 -0.65 0.04 -0.05 -0.04 7.59 6.89 1l2yA14 TRP 6 HZ2 -0.06 0.09 -0.27 -0.04 7.44 7.16 1l2yA14 TRP 6 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.07 1l2yA14 TRP 6 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.07 1l2yA14 LEU 7 H 0.17 0.65 -0.05 -0.55 8.37 8.59 1l2yA14 LEU 7 HA -0.30 -0.06 0.59 -0.75 4.35 3.82 1l2yA14 LEU 7 HB2 0.13 0.11 0.20 -0.04 1.64 2.04 1l2yA14 LEU 7 HB3 0.04 -0.03 0.03 -0.04 1.64 1.63 1l2yA14 LEU 7 HG 0.48 0.08 0.08 -0.04 1.64 2.23 1l2yA14 LEU 7 HD13 0.30 -0.02 -0.05 -0.04 0.93 1.12 1l2yA14 LEU 7 HD23 0.14 -0.02 0.02 -0.04 0.89 0.98 1l2yA14 LYS 8 H -0.01 0.53 -0.15 -0.55 8.42 8.25 1l2yA14 LYS 8 HA -0.03 -0.01 0.32 -0.75 4.32 3.85 1l2yA14 LYS 8 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 1l2yA14 LYS 8 HB3 -0.02 0.11 0.10 -0.04 1.79 1.94 1l2yA14 LYS 8 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1l2yA14 LYS 8 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1l2yA14 LYS 8 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1l2yA14 LYS 8 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1l2yA14 LYS 8 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1l2yA14 LYS 8 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1l2yA14 ASP 9 H -0.13 0.31 -0.32 -0.55 8.40 7.71 1l2yA14 ASP 9 HA -0.09 0.06 0.50 -0.75 4.63 4.35 1l2yA14 ASP 9 HB2 -0.09 0.01 0.09 -0.04 2.71 2.68 1l2yA14 ASP 9 HB3 -0.21 0.09 0.05 -0.04 2.70 2.59 1l2yA14 GLY 10 H -0.23 0.42 -0.39 -0.55 8.43 7.68 1l2yA14 GLY 10 HA2 -0.18 0.05 0.25 -0.51 4.01 3.62 1l2yA14 GLY 10 HA3 -0.18 0.11 0.69 -0.51 4.01 4.12 1l2yA14 GLY 11 H -0.66 0.31 0.19 -0.55 8.43 7.73 1l2yA14 GLY 11 HA2 -2.74 0.09 0.16 -0.51 4.01 1.01 1l2yA14 GLY 11 HA3 -1.08 0.01 0.30 -0.51 4.01 2.74 1l2yA14 PRO 12 HA 0.12 0.09 0.42 -0.51 4.44 4.56 1l2yA14 PRO 12 HB2 -0.02 0.04 0.03 -0.04 2.28 2.30 1l2yA14 PRO 12 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 1l2yA14 PRO 12 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 1l2yA14 PRO 12 HG3 0.22 0.01 0.10 -0.04 2.03 2.32 1l2yA14 PRO 12 HD2 -0.19 0.22 0.25 -0.04 3.68 3.92 1l2yA14 PRO 12 HD3 -0.20 0.04 0.20 -0.04 3.65 3.64 1l2yA14 SER 13 H -0.22 0.59 -0.29 -0.55 8.46 7.99 1l2yA14 SER 13 HA -0.07 0.05 0.52 -0.75 4.49 4.24 1l2yA14 SER 13 HB2 -0.08 -0.04 0.15 -0.04 3.95 3.95 1l2yA14 SER 13 HB3 -0.08 -0.07 0.08 -0.04 3.93 3.82 1l2yA14 SER 14 H -0.28 0.46 -0.66 -0.55 8.46 7.44 1l2yA14 SER 14 HA -0.13 0.13 0.25 -0.75 4.49 3.98 1l2yA14 SER 14 HB2 -0.30 0.11 -0.05 -0.04 3.95 3.68 1l2yA14 SER 14 HB3 -0.19 -0.07 0.04 -0.04 3.93 3.67 1l2yA14 GLY 15 H -0.03 0.20 -0.46 -0.55 8.43 7.59 1l2yA14 GLY 15 HA2 0.02 -0.01 0.24 -0.51 4.01 3.74 1l2yA14 GLY 15 HA3 0.01 0.06 0.43 -0.51 4.01 4.00 1l2yA14 ARG 16 H 0.12 0.19 -0.22 -0.55 8.46 8.01 1l2yA14 ARG 16 HA 0.10 0.09 0.64 -0.75 4.34 4.42 1l2yA14 ARG 16 HB2 0.16 0.04 -0.06 -0.04 1.90 2.00 1l2yA14 ARG 16 HB3 0.10 0.05 -0.17 -0.04 1.80 1.74 1l2yA14 ARG 16 HG2 0.10 0.06 -0.42 -0.04 1.67 1.36 1l2yA14 ARG 16 HG3 0.45 0.00 -0.16 -0.04 1.67 1.92 1l2yA14 ARG 16 HD2 0.20 -0.06 -0.09 -0.04 3.22 3.23 1l2yA14 ARG 16 HD3 0.09 -0.00 -0.10 -0.04 3.22 3.16 1l2yA14 PRO 17 HA 0.13 0.07 0.34 -0.51 4.44 4.47 1l2yA14 PRO 17 HB2 -0.09 0.10 0.02 -0.04 2.28 2.26 1l2yA14 PRO 17 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1l2yA14 PRO 17 HG2 -0.05 0.03 -0.04 -0.04 2.03 1.92 1l2yA14 PRO 17 HG3 -0.01 0.00 0.03 -0.04 2.03 2.02 1l2yA14 PRO 17 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1l2yA14 PRO 17 HD3 0.05 0.12 0.13 -0.04 3.65 3.91 1l2yA14 PRO 18 HA -2.85 0.09 0.33 -0.51 4.44 1.50 1l2yA14 PRO 18 HB2 -0.49 0.09 -0.11 -0.04 2.28 1.73 1l2yA14 PRO 18 HB3 -1.44 -0.01 0.05 -0.04 2.02 0.57 1l2yA14 PRO 18 HG2 -0.23 0.02 0.06 -0.04 2.03 1.84 1l2yA14 PRO 18 HG3 -0.16 0.01 0.04 -0.04 2.03 1.88 1l2yA14 PRO 18 HD2 -0.14 0.05 0.19 -0.04 3.68 3.75 1l2yA14 PRO 18 HD3 -0.10 0.13 0.14 -0.04 3.65 3.78 1l2yA14 PRO 19 HA -0.22 0.09 0.50 -0.51 4.44 4.30 1l2yA14 PRO 19 HB2 -0.09 -0.05 0.01 -0.04 2.28 2.11 1l2yA14 PRO 19 HB3 -0.18 0.09 0.03 -0.04 2.02 1.91 1l2yA14 PRO 19 HG2 -0.19 -0.12 0.01 -0.04 2.03 1.68 1l2yA14 PRO 19 HG3 -0.17 0.07 -0.12 -0.04 2.03 1.77 1l2yA14 PRO 19 HD2 -1.54 0.04 0.15 -0.04 3.68 2.29 1l2yA14 PRO 19 HD3 -1.45 0.26 0.16 -0.04 3.65 2.58 1l2yA14 SER 20 H -0.11 0.23 0.10 -0.55 8.46 8.13 1l2yA14 SER 20 HA -0.04 0.05 0.17 -0.75 4.49 3.91 1l2yA14 SER 20 HB2 -0.02 -0.03 -0.12 -0.04 3.95 3.74 1l2yA14 SER 20 HB3 0.01 0.17 0.21 -0.04 3.93 4.29