============================================================================= 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 -2.289 2.285 4.889 -99.200 -91.000 TRP 6 1.040 2.301 0.458 0.235 -99.200 -91.000 TRP6 6 1.020 2.454 0.284 2.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA12 ASN 1 HA 0.03 -0.07 0.17 -0.75 4.76 4.14 1l2yA12 ASN 1 HB2 0.00 0.05 0.06 -0.04 2.88 2.96 1l2yA12 ASN 1 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 1l2yA12 ASN 1 HD21 0.03 0.08 0.05 -0.04 7.03 7.14 1l2yA12 ASN 1 HD22 0.03 0.05 0.06 -0.04 7.74 7.83 1l2yA12 LEU 2 H 0.06 0.14 0.09 -0.55 8.37 8.11 1l2yA12 LEU 2 HA 0.08 -0.02 0.34 -0.75 4.35 4.00 1l2yA12 LEU 2 HB2 0.05 0.03 -0.27 -0.04 1.64 1.41 1l2yA12 LEU 2 HB3 0.07 0.15 0.01 -0.04 1.64 1.83 1l2yA12 LEU 2 HG 0.06 -0.07 0.11 -0.04 1.64 1.70 1l2yA12 LEU 2 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 1l2yA12 LEU 2 HD23 0.09 -0.01 0.04 -0.04 0.89 0.97 1l2yA12 TYR 3 H 0.21 0.24 -0.89 -0.55 8.29 7.30 1l2yA12 TYR 3 HA 0.17 0.10 0.25 -0.75 4.56 4.33 1l2yA12 TYR 3 HB2 0.03 0.18 0.00 -0.04 3.06 3.23 1l2yA12 TYR 3 HB3 0.07 -0.06 0.02 -0.04 2.98 2.97 1l2yA12 TYR 3 HD2 0.03 -0.00 -0.02 -0.04 7.15 7.12 1l2yA12 TYR 3 HE2 0.02 0.03 -0.01 -0.04 6.85 6.84 1l2yA12 ILE 4 H 0.15 0.08 -0.19 -0.55 8.25 7.75 1l2yA12 ILE 4 HA -0.01 0.09 0.37 -0.75 4.18 3.87 1l2yA12 ILE 4 HB 0.05 -0.01 0.01 -0.04 1.89 1.90 1l2yA12 ILE 4 HG12 0.05 0.06 0.01 -0.04 1.49 1.56 1l2yA12 ILE 4 HG13 0.09 0.02 0.01 -0.04 1.21 1.28 1l2yA12 ILE 4 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1l2yA12 ILE 4 HD13 0.09 -0.02 0.00 -0.04 0.88 0.91 1l2yA12 GLN 5 H 0.08 0.16 -0.29 -0.55 8.47 7.88 1l2yA12 GLN 5 HA 0.02 0.06 0.47 -0.75 4.36 4.16 1l2yA12 GLN 5 HB2 0.08 0.04 0.18 -0.04 2.15 2.42 1l2yA12 GLN 5 HB3 0.09 0.07 0.01 -0.04 2.02 2.14 1l2yA12 GLN 5 HG2 0.03 0.01 0.05 -0.04 2.40 2.44 1l2yA12 GLN 5 HG3 0.04 -0.05 0.04 -0.04 2.39 2.38 1l2yA12 GLN 5 HE21 0.03 0.00 -0.01 -0.04 6.97 6.94 1l2yA12 GLN 5 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1l2yA12 TRP 6 H 0.24 0.41 -0.02 -0.55 7.97 8.05 1l2yA12 TRP 6 HA -0.03 0.07 0.37 -0.75 4.62 4.27 1l2yA12 TRP 6 HB2 0.01 0.03 0.08 -0.04 3.23 3.31 1l2yA12 TRP 6 HB3 -0.05 0.02 0.13 -0.04 3.23 3.30 1l2yA12 TRP 6 HD1 0.00 -0.01 -0.11 -0.04 7.22 7.06 1l2yA12 TRP 6 HE1 0.01 0.62 -0.38 -0.04 10.20 10.41 1l2yA12 TRP 6 HE3 -0.37 0.03 -0.08 -0.04 7.59 7.13 1l2yA12 TRP 6 HZ2 0.02 0.11 -0.31 -0.04 7.44 7.22 1l2yA12 TRP 6 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.09 1l2yA12 TRP 6 HH2 0.06 -0.00 -0.08 -0.04 7.19 7.12 1l2yA12 LEU 7 H -0.02 0.66 -0.09 -0.55 8.37 8.37 1l2yA12 LEU 7 HA -0.53 -0.05 0.60 -0.75 4.35 3.62 1l2yA12 LEU 7 HB2 -0.18 0.08 0.15 -0.04 1.64 1.65 1l2yA12 LEU 7 HB3 -0.20 -0.03 0.02 -0.04 1.64 1.39 1l2yA12 LEU 7 HG -0.65 0.10 0.03 -0.04 1.64 1.08 1l2yA12 LEU 7 HD13 -0.26 -0.03 -0.07 -0.04 0.93 0.53 1l2yA12 LEU 7 HD23 -0.24 -0.02 0.01 -0.04 0.89 0.60 1l2yA12 LYS 8 H -0.10 0.46 -0.20 -0.55 8.42 8.02 1l2yA12 LYS 8 HA -0.10 -0.00 0.41 -0.75 4.32 3.87 1l2yA12 LYS 8 HB2 -0.04 0.13 0.28 -0.04 1.87 2.20 1l2yA12 LYS 8 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 1l2yA12 LYS 8 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1l2yA12 LYS 8 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.41 1l2yA12 LYS 8 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.67 1l2yA12 LYS 8 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 1l2yA12 LYS 8 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1l2yA12 LYS 8 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1l2yA12 ASP 9 H -0.19 0.32 -0.25 -0.55 8.40 7.73 1l2yA12 ASP 9 HA -0.12 0.03 0.53 -0.75 4.63 4.32 1l2yA12 ASP 9 HB2 -0.34 0.18 0.11 -0.04 2.71 2.61 1l2yA12 ASP 9 HB3 -0.16 -0.02 0.07 -0.04 2.70 2.55 1l2yA12 GLY 10 H -0.31 0.39 -0.40 -0.55 8.43 7.57 1l2yA12 GLY 10 HA2 -0.21 0.01 0.28 -0.51 4.01 3.58 1l2yA12 GLY 10 HA3 -0.21 0.12 0.61 -0.51 4.01 4.03 1l2yA12 GLY 11 H -0.78 0.28 0.19 -0.55 8.43 7.58 1l2yA12 GLY 11 HA2 -2.68 0.07 0.19 -0.51 4.01 1.08 1l2yA12 GLY 11 HA3 -0.83 0.03 0.36 -0.51 4.01 3.06 1l2yA12 PRO 12 HA 0.25 0.10 0.34 -0.51 4.44 4.62 1l2yA12 PRO 12 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 1l2yA12 PRO 12 HB3 0.14 0.01 0.11 -0.04 2.02 2.24 1l2yA12 PRO 12 HG2 0.10 0.02 0.08 -0.04 2.03 2.19 1l2yA12 PRO 12 HG3 0.33 0.03 0.08 -0.04 2.03 2.43 1l2yA12 PRO 12 HD2 -0.12 0.17 0.24 -0.04 3.68 3.93 1l2yA12 PRO 12 HD3 -0.08 0.05 0.21 -0.04 3.65 3.79 1l2yA12 SER 13 H -0.16 0.43 -0.41 -0.55 8.46 7.77 1l2yA12 SER 13 HA -0.03 0.06 0.51 -0.75 4.49 4.28 1l2yA12 SER 13 HB2 -0.11 0.18 0.08 -0.04 3.95 4.05 1l2yA12 SER 13 HB3 -0.06 -0.04 0.14 -0.04 3.93 3.94 1l2yA12 SER 14 H -0.17 0.47 -0.62 -0.55 8.46 7.59 1l2yA12 SER 14 HA -0.09 0.14 0.40 -0.75 4.49 4.18 1l2yA12 SER 14 HB2 -0.20 0.18 -0.11 -0.04 3.95 3.78 1l2yA12 SER 14 HB3 -0.14 -0.08 0.03 -0.04 3.93 3.70 1l2yA12 GLY 15 H 0.02 0.22 -0.36 -0.55 8.43 7.76 1l2yA12 GLY 15 HA2 0.05 -0.00 0.29 -0.51 4.01 3.83 1l2yA12 GLY 15 HA3 0.03 0.04 0.36 -0.51 4.01 3.94 1l2yA12 ARG 16 H 0.08 0.48 -0.58 -0.55 8.46 7.90 1l2yA12 ARG 16 HA 0.13 0.05 0.52 -0.75 4.34 4.28 1l2yA12 ARG 16 HB2 0.20 0.05 -0.00 -0.04 1.90 2.10 1l2yA12 ARG 16 HB3 0.11 -0.04 0.07 -0.04 1.80 1.90 1l2yA12 ARG 16 HG2 0.07 0.10 -0.02 -0.04 1.67 1.77 1l2yA12 ARG 16 HG3 0.39 0.01 -0.13 -0.04 1.67 1.90 1l2yA12 ARG 16 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 1l2yA12 ARG 16 HD3 0.24 -0.01 -0.04 -0.04 3.22 3.37 1l2yA12 PRO 17 HA 0.12 0.08 0.35 -0.51 4.44 4.49 1l2yA12 PRO 17 HB2 -0.07 0.10 0.01 -0.04 2.28 2.28 1l2yA12 PRO 17 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1l2yA12 PRO 17 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 1l2yA12 PRO 17 HG3 0.02 -0.01 0.05 -0.04 2.03 2.05 1l2yA12 PRO 17 HD2 0.09 0.03 0.19 -0.04 3.68 3.95 1l2yA12 PRO 17 HD3 0.08 0.17 0.22 -0.04 3.65 4.08 1l2yA12 PRO 18 HA -2.26 0.11 0.41 -0.51 4.44 2.19 1l2yA12 PRO 18 HB2 -0.70 0.08 0.01 -0.04 2.28 1.62 1l2yA12 PRO 18 HB3 -2.30 -0.01 0.06 -0.04 2.02 -0.27 1l2yA12 PRO 18 HG2 -0.34 -0.01 0.03 -0.04 2.03 1.67 1l2yA12 PRO 18 HG3 -0.37 0.02 0.04 -0.04 2.03 1.68 1l2yA12 PRO 18 HD2 -0.18 0.06 0.19 -0.04 3.68 3.71 1l2yA12 PRO 18 HD3 -0.17 0.16 0.13 -0.04 3.65 3.73 1l2yA12 PRO 19 HA -0.12 0.11 0.47 -0.51 4.44 4.38 1l2yA12 PRO 19 HB2 -0.02 0.10 0.02 -0.04 2.28 2.34 1l2yA12 PRO 19 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 1l2yA12 PRO 19 HG2 0.06 0.13 -0.06 -0.04 2.03 2.12 1l2yA12 PRO 19 HG3 0.12 -0.09 -0.21 -0.04 2.03 1.81 1l2yA12 PRO 19 HD2 -0.38 0.07 0.17 -0.04 3.68 3.49 1l2yA12 PRO 19 HD3 -0.36 0.16 0.15 -0.04 3.65 3.55 1l2yA12 SER 20 H -0.25 0.21 -0.33 -0.55 8.46 7.55 1l2yA12 SER 20 HA -0.13 0.14 0.23 -0.75 4.49 3.98 1l2yA12 SER 20 HB2 -0.23 -0.09 -0.02 -0.04 3.95 3.58 1l2yA12 SER 20 HB3 -0.17 -0.04 0.06 -0.04 3.93 3.74