============================================================================= 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 -1.667 3.444 4.393 -99.200 -91.000 TRP 6 1.040 2.232 0.456 0.331 -99.200 -91.000 TRP6 6 1.020 2.410 0.492 2.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA11 ASN 1 HA 0.06 -0.01 0.20 -0.75 4.76 4.25 1l2yA11 ASN 1 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 1l2yA11 ASN 1 HB3 0.03 0.01 -0.02 -0.04 2.79 2.77 1l2yA11 ASN 1 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1l2yA11 ASN 1 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1l2yA11 LEU 2 H 0.06 0.29 0.09 -0.55 8.37 8.26 1l2yA11 LEU 2 HA 0.07 0.07 0.44 -0.75 4.35 4.18 1l2yA11 LEU 2 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1l2yA11 LEU 2 HB3 0.04 0.00 0.12 -0.04 1.64 1.76 1l2yA11 LEU 2 HG 0.03 -0.02 -0.03 -0.04 1.64 1.59 1l2yA11 LEU 2 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1l2yA11 LEU 2 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 1l2yA11 TYR 3 H 0.21 0.20 -0.37 -0.55 8.29 7.78 1l2yA11 TYR 3 HA 0.18 0.10 0.35 -0.75 4.56 4.43 1l2yA11 TYR 3 HB2 0.04 0.04 0.07 -0.04 3.06 3.17 1l2yA11 TYR 3 HB3 0.09 0.02 -0.02 -0.04 2.98 3.03 1l2yA11 TYR 3 HD2 0.09 0.03 -0.00 -0.04 7.15 7.23 1l2yA11 TYR 3 HE2 0.11 0.03 -0.01 -0.04 6.85 6.94 1l2yA11 ILE 4 H 0.19 0.23 -0.25 -0.55 8.25 7.87 1l2yA11 ILE 4 HA 0.15 0.07 0.43 -0.75 4.18 4.08 1l2yA11 ILE 4 HB 0.08 0.03 0.10 -0.04 1.89 2.06 1l2yA11 ILE 4 HG12 0.07 0.02 0.02 -0.04 1.49 1.57 1l2yA11 ILE 4 HG13 0.13 -0.09 0.03 -0.04 1.21 1.24 1l2yA11 ILE 4 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 1l2yA11 ILE 4 HD13 0.06 0.06 0.06 -0.04 0.88 1.01 1l2yA11 GLN 5 H 0.10 0.14 -0.16 -0.55 8.47 8.01 1l2yA11 GLN 5 HA 0.04 0.04 0.41 -0.75 4.36 4.10 1l2yA11 GLN 5 HB2 0.08 0.06 0.20 -0.04 2.15 2.45 1l2yA11 GLN 5 HB3 0.07 0.04 -0.00 -0.04 2.02 2.09 1l2yA11 GLN 5 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 1l2yA11 GLN 5 HG3 0.04 -0.04 0.04 -0.04 2.39 2.40 1l2yA11 GLN 5 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 1l2yA11 GLN 5 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 1l2yA11 TRP 6 H 0.21 0.50 -0.10 -0.55 7.97 8.04 1l2yA11 TRP 6 HA -0.07 0.07 0.44 -0.75 4.62 4.30 1l2yA11 TRP 6 HB2 -0.15 0.01 0.09 -0.04 3.23 3.14 1l2yA11 TRP 6 HB3 -0.28 0.03 0.16 -0.04 3.23 3.11 1l2yA11 TRP 6 HD1 -0.09 -0.04 -0.09 -0.04 7.22 6.96 1l2yA11 TRP 6 HE1 -0.08 0.64 -0.36 -0.04 10.20 10.36 1l2yA11 TRP 6 HE3 -0.60 0.04 -0.01 -0.04 7.59 6.98 1l2yA11 TRP 6 HZ2 -0.06 0.12 -0.29 -0.04 7.44 7.17 1l2yA11 TRP 6 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 1l2yA11 TRP 6 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1l2yA11 LEU 7 H 0.15 0.66 -0.02 -0.55 8.37 8.61 1l2yA11 LEU 7 HA -0.44 -0.06 0.55 -0.75 4.35 3.65 1l2yA11 LEU 7 HB2 0.11 0.10 0.20 -0.04 1.64 2.01 1l2yA11 LEU 7 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1l2yA11 LEU 7 HG 0.43 0.07 0.09 -0.04 1.64 2.19 1l2yA11 LEU 7 HD13 0.32 -0.02 -0.04 -0.04 0.93 1.15 1l2yA11 LEU 7 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1l2yA11 LYS 8 H -0.02 0.59 -0.16 -0.55 8.42 8.27 1l2yA11 LYS 8 HA -0.05 -0.00 0.37 -0.75 4.32 3.88 1l2yA11 LYS 8 HB2 0.00 0.11 0.13 -0.04 1.87 2.08 1l2yA11 LYS 8 HB3 -0.02 0.10 0.10 -0.04 1.79 1.93 1l2yA11 LYS 8 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 1l2yA11 LYS 8 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1l2yA11 LYS 8 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 1l2yA11 LYS 8 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1l2yA11 LYS 8 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1l2yA11 LYS 8 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1l2yA11 ASP 9 H -0.13 0.36 -0.24 -0.55 8.40 7.85 1l2yA11 ASP 9 HA -0.08 0.04 0.52 -0.75 4.63 4.34 1l2yA11 ASP 9 HB2 -0.09 0.05 0.15 -0.04 2.71 2.78 1l2yA11 ASP 9 HB3 -0.22 0.06 0.04 -0.04 2.70 2.54 1l2yA11 GLY 10 H -0.25 0.32 -0.46 -0.55 8.43 7.50 1l2yA11 GLY 10 HA2 -0.19 0.06 0.30 -0.51 4.01 3.66 1l2yA11 GLY 10 HA3 -0.18 0.09 0.75 -0.51 4.01 4.17 1l2yA11 GLY 11 H -0.73 0.33 0.17 -0.55 8.43 7.66 1l2yA11 GLY 11 HA2 -2.87 0.06 0.15 -0.51 4.01 0.85 1l2yA11 GLY 11 HA3 -1.10 0.02 0.26 -0.51 4.01 2.67 1l2yA11 PRO 12 HA 0.16 0.14 0.30 -0.51 4.44 4.54 1l2yA11 PRO 12 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1l2yA11 PRO 12 HB3 0.11 0.02 0.08 -0.04 2.02 2.20 1l2yA11 PRO 12 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1l2yA11 PRO 12 HG3 0.30 0.03 0.06 -0.04 2.03 2.38 1l2yA11 PRO 12 HD2 -0.17 0.16 0.21 -0.04 3.68 3.83 1l2yA11 PRO 12 HD3 -0.29 0.05 0.18 -0.04 3.65 3.55 1l2yA11 SER 13 H -0.17 0.49 -0.28 -0.55 8.46 7.96 1l2yA11 SER 13 HA -0.04 0.00 0.32 -0.75 4.49 4.01 1l2yA11 SER 13 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.88 1l2yA11 SER 13 HB3 -0.09 -0.01 0.14 -0.04 3.93 3.93 1l2yA11 SER 14 H -0.15 0.32 -0.50 -0.55 8.46 7.59 1l2yA11 SER 14 HA -0.04 0.07 0.44 -0.75 4.49 4.21 1l2yA11 SER 14 HB2 -0.08 0.09 -0.10 -0.04 3.95 3.82 1l2yA11 SER 14 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.87 1l2yA11 GLY 15 H 0.01 0.45 -0.56 -0.55 8.43 7.79 1l2yA11 GLY 15 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 1l2yA11 GLY 15 HA3 0.04 0.01 0.32 -0.51 4.01 3.86 1l2yA11 ARG 16 H 0.09 0.22 -0.77 -0.55 8.46 7.44 1l2yA11 ARG 16 HA 0.10 0.03 0.43 -0.75 4.34 4.15 1l2yA11 ARG 16 HB2 0.10 -0.00 0.04 -0.04 1.90 1.99 1l2yA11 ARG 16 HB3 0.25 -0.03 -0.04 -0.04 1.80 1.94 1l2yA11 ARG 16 HG2 0.13 0.25 -0.16 -0.04 1.67 1.85 1l2yA11 ARG 16 HG3 0.07 -0.05 0.02 -0.04 1.67 1.67 1l2yA11 ARG 16 HD2 0.18 -0.03 -0.06 -0.04 3.22 3.28 1l2yA11 ARG 16 HD3 0.08 -0.04 -0.05 -0.04 3.22 3.18 1l2yA11 PRO 17 HA 0.02 0.08 0.34 -0.51 4.44 4.37 1l2yA11 PRO 17 HB2 -0.16 0.10 -0.01 -0.04 2.28 2.17 1l2yA11 PRO 17 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1l2yA11 PRO 17 HG2 -0.07 0.00 -0.02 -0.04 2.03 1.89 1l2yA11 PRO 17 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 1l2yA11 PRO 17 HD2 0.03 0.02 0.19 -0.04 3.68 3.88 1l2yA11 PRO 17 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 1l2yA11 PRO 18 HA -2.76 0.09 0.39 -0.51 4.44 1.65 1l2yA11 PRO 18 HB2 -0.95 0.08 -0.07 -0.04 2.28 1.30 1l2yA11 PRO 18 HB3 -2.59 -0.01 0.05 -0.04 2.02 -0.57 1l2yA11 PRO 18 HG2 -0.39 0.01 0.00 -0.04 2.03 1.60 1l2yA11 PRO 18 HG3 -0.43 0.01 0.03 -0.04 2.03 1.60 1l2yA11 PRO 18 HD2 -0.29 0.06 0.17 -0.04 3.68 3.58 1l2yA11 PRO 18 HD3 -0.40 0.14 0.13 -0.04 3.65 3.48 1l2yA11 PRO 19 HA -0.20 0.12 0.47 -0.51 4.44 4.32 1l2yA11 PRO 19 HB2 -0.07 -0.04 -0.05 -0.04 2.28 2.09 1l2yA11 PRO 19 HB3 -0.12 0.08 0.04 -0.04 2.02 1.99 1l2yA11 PRO 19 HG2 -0.11 -0.08 -0.11 -0.04 2.03 1.68 1l2yA11 PRO 19 HG3 -0.06 0.08 -0.24 -0.04 2.03 1.76 1l2yA11 PRO 19 HD2 -1.00 0.05 0.16 -0.04 3.68 2.85 1l2yA11 PRO 19 HD3 -0.67 0.22 0.15 -0.04 3.65 3.30 1l2yA11 SER 20 H -0.09 0.27 0.06 -0.55 8.46 8.16 1l2yA11 SER 20 HA -0.01 0.17 0.49 -0.75 4.49 4.39 1l2yA11 SER 20 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 1l2yA11 SER 20 HB3 -0.03 -0.00 0.04 -0.04 3.93 3.90