============================================================================= 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 -2.010 3.111 4.362 -99.200 -91.000 TRP 6 1.040 1.982 0.553 0.374 -99.200 -91.000 TRP6 6 1.020 1.973 0.531 2.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA17 ASN 1 HA 0.07 -0.01 0.24 -0.75 4.76 4.30 1l2yA17 ASN 1 HB2 0.04 0.01 0.08 -0.04 2.88 2.96 1l2yA17 ASN 1 HB3 0.04 0.01 -0.04 -0.04 2.79 2.77 1l2yA17 ASN 1 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1l2yA17 ASN 1 HD22 0.02 0.02 0.02 -0.04 7.74 7.77 1l2yA17 LEU 2 H 0.06 0.24 0.11 -0.55 8.37 8.24 1l2yA17 LEU 2 HA 0.08 0.04 0.36 -0.75 4.35 4.08 1l2yA17 LEU 2 HB2 0.06 0.02 0.15 -0.04 1.64 1.84 1l2yA17 LEU 2 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 1l2yA17 LEU 2 HG 0.04 -0.01 0.10 -0.04 1.64 1.73 1l2yA17 LEU 2 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 1l2yA17 LEU 2 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1l2yA17 TYR 3 H 0.21 0.18 -0.19 -0.55 8.29 7.94 1l2yA17 TYR 3 HA 0.17 0.08 0.41 -0.75 4.56 4.47 1l2yA17 TYR 3 HB2 0.03 0.03 0.10 -0.04 3.06 3.18 1l2yA17 TYR 3 HB3 0.08 0.03 0.00 -0.04 2.98 3.05 1l2yA17 TYR 3 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 1l2yA17 TYR 3 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.73 1l2yA17 ILE 4 H 0.18 0.39 -0.28 -0.55 8.25 7.99 1l2yA17 ILE 4 HA 0.12 0.04 0.44 -0.75 4.18 4.03 1l2yA17 ILE 4 HB 0.08 0.12 0.13 -0.04 1.89 2.17 1l2yA17 ILE 4 HG12 0.11 0.04 0.09 -0.04 1.49 1.70 1l2yA17 ILE 4 HG13 0.07 -0.00 0.05 -0.04 1.21 1.29 1l2yA17 ILE 4 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.91 1l2yA17 ILE 4 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.94 1l2yA17 GLN 5 H 0.09 0.29 -0.11 -0.55 8.47 8.19 1l2yA17 GLN 5 HA 0.03 0.04 0.47 -0.75 4.36 4.14 1l2yA17 GLN 5 HB2 0.07 0.03 0.17 -0.04 2.15 2.37 1l2yA17 GLN 5 HB3 0.07 0.04 -0.01 -0.04 2.02 2.07 1l2yA17 GLN 5 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 1l2yA17 GLN 5 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 1l2yA17 GLN 5 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1l2yA17 GLN 5 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1l2yA17 TRP 6 H 0.19 0.52 -0.07 -0.55 7.97 8.06 1l2yA17 TRP 6 HA -0.08 0.06 0.42 -0.75 4.62 4.27 1l2yA17 TRP 6 HB2 -0.11 0.00 0.09 -0.04 3.23 3.17 1l2yA17 TRP 6 HB3 -0.30 0.04 0.18 -0.04 3.23 3.11 1l2yA17 TRP 6 HD1 -0.07 -0.02 -0.07 -0.04 7.22 7.01 1l2yA17 TRP 6 HE1 -0.06 0.41 -0.45 -0.04 10.20 10.06 1l2yA17 TRP 6 HE3 -0.98 0.09 -0.00 -0.04 7.59 6.65 1l2yA17 TRP 6 HZ2 -0.05 0.06 -0.27 -0.04 7.44 7.14 1l2yA17 TRP 6 HZ3 -0.30 -0.01 -0.01 -0.04 7.13 6.77 1l2yA17 TRP 6 HH2 -0.03 -0.00 -0.00 -0.04 7.19 7.11 1l2yA17 LEU 7 H 0.01 0.61 -0.08 -0.55 8.37 8.36 1l2yA17 LEU 7 HA -0.61 -0.05 0.53 -0.75 4.35 3.46 1l2yA17 LEU 7 HB2 -0.01 0.11 0.21 -0.04 1.64 1.91 1l2yA17 LEU 7 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.50 1l2yA17 LEU 7 HG -0.02 0.11 0.08 -0.04 1.64 1.78 1l2yA17 LEU 7 HD13 0.25 -0.02 -0.03 -0.04 0.93 1.09 1l2yA17 LEU 7 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.69 1l2yA17 LYS 8 H -0.08 0.52 -0.18 -0.55 8.42 8.12 1l2yA17 LYS 8 HA -0.08 -0.01 0.39 -0.75 4.32 3.87 1l2yA17 LYS 8 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 1l2yA17 LYS 8 HB3 -0.04 0.01 0.00 -0.04 1.79 1.71 1l2yA17 LYS 8 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.40 1l2yA17 LYS 8 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1l2yA17 LYS 8 HD2 0.00 0.04 -0.07 -0.04 1.69 1.63 1l2yA17 LYS 8 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1l2yA17 LYS 8 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1l2yA17 LYS 8 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1l2yA17 ASP 9 H -0.18 0.35 -0.28 -0.55 8.40 7.75 1l2yA17 ASP 9 HA -0.11 0.02 0.47 -0.75 4.63 4.25 1l2yA17 ASP 9 HB2 -0.13 0.05 0.15 -0.04 2.71 2.74 1l2yA17 ASP 9 HB3 -0.25 0.05 0.01 -0.04 2.70 2.47 1l2yA17 GLY 10 H -0.31 0.33 -0.41 -0.55 8.43 7.49 1l2yA17 GLY 10 HA2 -0.21 0.01 0.25 -0.51 4.01 3.56 1l2yA17 GLY 10 HA3 -0.20 0.13 0.61 -0.51 4.01 4.04 1l2yA17 GLY 11 H -0.79 0.27 0.14 -0.55 8.43 7.51 1l2yA17 GLY 11 HA2 -2.75 0.05 0.19 -0.51 4.01 0.98 1l2yA17 GLY 11 HA3 -0.92 0.03 0.37 -0.51 4.01 2.98 1l2yA17 PRO 12 HA 0.22 0.14 0.33 -0.51 4.44 4.61 1l2yA17 PRO 12 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 1l2yA17 PRO 12 HB3 0.14 0.00 0.11 -0.04 2.02 2.23 1l2yA17 PRO 12 HG2 0.11 0.03 0.08 -0.04 2.03 2.21 1l2yA17 PRO 12 HG3 0.35 0.02 0.09 -0.04 2.03 2.45 1l2yA17 PRO 12 HD2 -0.13 0.17 0.23 -0.04 3.68 3.92 1l2yA17 PRO 12 HD3 -0.18 0.06 0.22 -0.04 3.65 3.71 1l2yA17 SER 13 H -0.15 0.40 -0.49 -0.55 8.46 7.68 1l2yA17 SER 13 HA -0.03 0.05 0.48 -0.75 4.49 4.23 1l2yA17 SER 13 HB2 -0.05 -0.04 0.18 -0.04 3.95 3.99 1l2yA17 SER 13 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 1l2yA17 SER 14 H -0.08 0.29 -0.73 -0.55 8.46 7.39 1l2yA17 SER 14 HA -0.07 0.18 0.65 -0.75 4.49 4.50 1l2yA17 SER 14 HB2 -0.12 -0.02 -0.10 -0.04 3.95 3.67 1l2yA17 SER 14 HB3 -0.12 0.05 -0.06 -0.04 3.93 3.76 1l2yA17 GLY 15 H -0.00 0.18 -0.12 -0.55 8.43 7.95 1l2yA17 GLY 15 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1l2yA17 GLY 15 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 1l2yA17 ARG 16 H 0.10 0.12 -0.32 -0.55 8.46 7.81 1l2yA17 ARG 16 HA 0.11 0.12 0.73 -0.75 4.34 4.54 1l2yA17 ARG 16 HB2 0.20 0.03 -0.06 -0.04 1.90 2.03 1l2yA17 ARG 16 HB3 0.10 0.05 -0.19 -0.04 1.80 1.72 1l2yA17 ARG 16 HG2 0.06 0.03 -0.28 -0.04 1.67 1.43 1l2yA17 ARG 16 HG3 0.35 0.00 -0.12 -0.04 1.67 1.87 1l2yA17 ARG 16 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1l2yA17 ARG 16 HD3 0.23 -0.04 -0.07 -0.04 3.22 3.29 1l2yA17 PRO 17 HA 0.15 0.07 0.40 -0.51 4.44 4.54 1l2yA17 PRO 17 HB2 -0.06 0.10 0.02 -0.04 2.28 2.31 1l2yA17 PRO 17 HB3 0.03 -0.02 0.07 -0.04 2.02 2.05 1l2yA17 PRO 17 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.96 1l2yA17 PRO 17 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 1l2yA17 PRO 17 HD2 0.07 0.10 0.16 -0.04 3.68 3.97 1l2yA17 PRO 17 HD3 0.06 0.13 0.10 -0.04 3.65 3.90 1l2yA17 PRO 18 HA -2.53 0.11 0.36 -0.51 4.44 1.88 1l2yA17 PRO 18 HB2 -0.45 0.03 -0.14 -0.04 2.28 1.68 1l2yA17 PRO 18 HB3 -1.28 0.01 0.05 -0.04 2.02 0.75 1l2yA17 PRO 18 HG2 -0.20 -0.00 0.03 -0.04 2.03 1.81 1l2yA17 PRO 18 HG3 -0.15 0.02 0.04 -0.04 2.03 1.90 1l2yA17 PRO 18 HD2 -0.09 0.06 0.19 -0.04 3.68 3.80 1l2yA17 PRO 18 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 1l2yA17 PRO 19 HA -0.17 0.10 0.44 -0.51 4.44 4.30 1l2yA17 PRO 19 HB2 -0.05 -0.03 0.02 -0.04 2.28 2.18 1l2yA17 PRO 19 HB3 -0.11 0.08 0.05 -0.04 2.02 2.00 1l2yA17 PRO 19 HG2 0.00 -0.07 0.05 -0.04 2.03 1.97 1l2yA17 PRO 19 HG3 -0.06 0.06 -0.10 -0.04 2.03 1.89 1l2yA17 PRO 19 HD2 -0.92 0.04 0.14 -0.04 3.68 2.90 1l2yA17 PRO 19 HD3 -1.25 0.22 0.17 -0.04 3.65 2.75 1l2yA17 SER 20 H -0.10 0.24 0.11 -0.55 8.46 8.17 1l2yA17 SER 20 HA -0.06 0.16 0.49 -0.75 4.49 4.32 1l2yA17 SER 20 HB2 -0.05 0.01 0.08 -0.04 3.95 3.94 1l2yA17 SER 20 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.89