============================================================================= 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 -2.523 2.568 4.963 -99.200 -91.000 TRP 6 1.040 2.281 0.502 0.183 -99.200 -91.000 TRP6 6 1.020 2.531 0.427 2.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA16 ASN 1 HA 0.05 -0.00 0.24 -0.75 4.76 4.29 1l2yA16 ASN 1 HB2 0.04 -0.03 0.10 -0.04 2.88 2.95 1l2yA16 ASN 1 HB3 0.04 0.03 -0.01 -0.04 2.79 2.81 1l2yA16 ASN 1 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1l2yA16 ASN 1 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 1l2yA16 LEU 2 H 0.06 0.19 0.09 -0.55 8.37 8.17 1l2yA16 LEU 2 HA 0.08 0.05 0.35 -0.75 4.35 4.08 1l2yA16 LEU 2 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 1l2yA16 LEU 2 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 1l2yA16 LEU 2 HG 0.07 -0.15 0.14 -0.04 1.64 1.66 1l2yA16 LEU 2 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1l2yA16 LEU 2 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1l2yA16 TYR 3 H 0.20 0.17 -0.03 -0.55 8.29 8.08 1l2yA16 TYR 3 HA 0.14 0.08 0.43 -0.75 4.56 4.46 1l2yA16 TYR 3 HB2 0.02 0.06 0.14 -0.04 3.06 3.24 1l2yA16 TYR 3 HB3 0.06 0.01 0.08 -0.04 2.98 3.09 1l2yA16 TYR 3 HD2 0.04 0.01 0.02 -0.04 7.15 7.17 1l2yA16 TYR 3 HE2 0.10 0.01 -0.00 -0.04 6.85 6.91 1l2yA16 ILE 4 H 0.14 0.16 -0.28 -0.55 8.25 7.72 1l2yA16 ILE 4 HA -0.05 0.02 0.46 -0.75 4.18 3.85 1l2yA16 ILE 4 HB 0.05 0.16 0.14 -0.04 1.89 2.20 1l2yA16 ILE 4 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 1l2yA16 ILE 4 HG13 0.03 -0.04 0.01 -0.04 1.21 1.18 1l2yA16 ILE 4 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1l2yA16 ILE 4 HD13 0.10 -0.01 -0.00 -0.04 0.88 0.93 1l2yA16 GLN 5 H 0.08 0.69 -0.03 -0.55 8.47 8.67 1l2yA16 GLN 5 HA 0.03 0.00 0.40 -0.75 4.36 4.04 1l2yA16 GLN 5 HB2 0.09 0.11 0.12 -0.04 2.15 2.43 1l2yA16 GLN 5 HB3 0.08 -0.01 -0.02 -0.04 2.02 2.03 1l2yA16 GLN 5 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1l2yA16 GLN 5 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 1l2yA16 GLN 5 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 1l2yA16 GLN 5 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.60 1l2yA16 TRP 6 H 0.26 0.53 -0.08 -0.55 7.97 8.13 1l2yA16 TRP 6 HA -0.01 0.06 0.48 -0.75 4.62 4.39 1l2yA16 TRP 6 HB2 0.03 0.01 0.13 -0.04 3.23 3.36 1l2yA16 TRP 6 HB3 0.01 0.05 0.21 -0.04 3.23 3.46 1l2yA16 TRP 6 HD1 0.02 -0.02 -0.06 -0.04 7.22 7.12 1l2yA16 TRP 6 HE1 0.02 0.49 -0.35 -0.04 10.20 10.31 1l2yA16 TRP 6 HE3 -0.11 0.07 -0.01 -0.04 7.59 7.49 1l2yA16 TRP 6 HZ2 0.03 0.14 -0.25 -0.04 7.44 7.32 1l2yA16 TRP 6 HZ3 0.12 -0.00 0.00 -0.04 7.13 7.21 1l2yA16 TRP 6 HH2 0.06 -0.00 -0.03 -0.04 7.19 7.18 1l2yA16 LEU 7 H 0.05 0.69 0.03 -0.55 8.37 8.60 1l2yA16 LEU 7 HA -0.46 -0.05 0.52 -0.75 4.35 3.60 1l2yA16 LEU 7 HB2 -0.19 0.11 0.21 -0.04 1.64 1.73 1l2yA16 LEU 7 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.40 1l2yA16 LEU 7 HG -0.46 0.09 0.10 -0.04 1.64 1.33 1l2yA16 LEU 7 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.32 1l2yA16 LEU 7 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 1l2yA16 LYS 8 H -0.09 0.69 -0.11 -0.55 8.42 8.36 1l2yA16 LYS 8 HA -0.09 -0.02 0.36 -0.75 4.32 3.82 1l2yA16 LYS 8 HB2 -0.04 0.11 0.11 -0.04 1.87 2.01 1l2yA16 LYS 8 HB3 -0.04 0.13 0.08 -0.04 1.79 1.92 1l2yA16 LYS 8 HG2 -0.05 0.00 0.01 -0.04 1.46 1.39 1l2yA16 LYS 8 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 1l2yA16 LYS 8 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1l2yA16 LYS 8 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1l2yA16 LYS 8 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1l2yA16 LYS 8 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1l2yA16 ASP 9 H -0.15 0.34 -0.31 -0.55 8.40 7.73 1l2yA16 ASP 9 HA -0.10 0.04 0.52 -0.75 4.63 4.33 1l2yA16 ASP 9 HB2 -0.10 0.09 0.17 -0.04 2.71 2.83 1l2yA16 ASP 9 HB3 -0.23 0.04 0.06 -0.04 2.70 2.52 1l2yA16 GLY 10 H -0.28 0.38 -0.39 -0.55 8.43 7.59 1l2yA16 GLY 10 HA2 -0.21 0.03 0.28 -0.51 4.01 3.60 1l2yA16 GLY 10 HA3 -0.21 0.09 0.68 -0.51 4.01 4.07 1l2yA16 GLY 11 H -0.76 0.37 0.17 -0.55 8.43 7.67 1l2yA16 GLY 11 HA2 -2.93 0.05 0.17 -0.51 4.01 0.79 1l2yA16 GLY 11 HA3 -1.05 0.03 0.40 -0.51 4.01 2.88 1l2yA16 PRO 12 HA 0.16 0.11 0.33 -0.51 4.44 4.53 1l2yA16 PRO 12 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1l2yA16 PRO 12 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 1l2yA16 PRO 12 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1l2yA16 PRO 12 HG3 0.30 0.02 0.08 -0.04 2.03 2.40 1l2yA16 PRO 12 HD2 -0.17 0.19 0.28 -0.04 3.68 3.94 1l2yA16 PRO 12 HD3 -0.20 0.05 0.22 -0.04 3.65 3.69 1l2yA16 SER 13 H -0.17 0.42 -0.20 -0.55 8.46 7.96 1l2yA16 SER 13 HA -0.05 0.01 0.32 -0.75 4.49 4.01 1l2yA16 SER 13 HB2 -0.14 0.12 0.06 -0.04 3.95 3.96 1l2yA16 SER 13 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.87 1l2yA16 SER 14 H -0.20 0.33 -0.72 -0.55 8.46 7.33 1l2yA16 SER 14 HA -0.07 0.07 0.40 -0.75 4.49 4.13 1l2yA16 SER 14 HB2 -0.08 -0.06 -0.11 -0.04 3.95 3.66 1l2yA16 SER 14 HB3 -0.10 -0.04 0.02 -0.04 3.93 3.77 1l2yA16 GLY 15 H -0.00 0.51 -0.40 -0.55 8.43 7.99 1l2yA16 GLY 15 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1l2yA16 GLY 15 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1l2yA16 ARG 16 H 0.15 0.14 -0.40 -0.55 8.46 7.80 1l2yA16 ARG 16 HA 0.14 0.14 0.79 -0.75 4.34 4.65 1l2yA16 ARG 16 HB2 0.13 0.04 -0.15 -0.04 1.90 1.87 1l2yA16 ARG 16 HB3 0.30 -0.03 -0.08 -0.04 1.80 1.95 1l2yA16 ARG 16 HG2 0.21 0.23 -0.17 -0.04 1.67 1.89 1l2yA16 ARG 16 HG3 0.11 -0.05 0.01 -0.04 1.67 1.70 1l2yA16 ARG 16 HD2 0.12 -0.02 -0.05 -0.04 3.22 3.22 1l2yA16 ARG 16 HD3 0.25 -0.02 -0.07 -0.04 3.22 3.33 1l2yA16 PRO 17 HA 0.10 0.05 0.34 -0.51 4.44 4.43 1l2yA16 PRO 17 HB2 -0.09 0.09 -0.01 -0.04 2.28 2.23 1l2yA16 PRO 17 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1l2yA16 PRO 17 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 1l2yA16 PRO 17 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 1l2yA16 PRO 17 HD2 0.09 0.08 0.20 -0.04 3.68 4.00 1l2yA16 PRO 17 HD3 0.07 0.14 0.13 -0.04 3.65 3.96 1l2yA16 PRO 18 HA -2.50 0.13 0.38 -0.51 4.44 1.94 1l2yA16 PRO 18 HB2 -0.65 0.02 -0.10 -0.04 2.28 1.52 1l2yA16 PRO 18 HB3 -1.96 0.02 0.06 -0.04 2.02 0.09 1l2yA16 PRO 18 HG2 -0.35 -0.03 -0.02 -0.04 2.03 1.59 1l2yA16 PRO 18 HG3 -0.36 0.03 0.02 -0.04 2.03 1.69 1l2yA16 PRO 18 HD2 -0.21 0.06 0.18 -0.04 3.68 3.67 1l2yA16 PRO 18 HD3 -0.28 0.15 0.14 -0.04 3.65 3.62 1l2yA16 PRO 19 HA -0.14 0.10 0.55 -0.51 4.44 4.44 1l2yA16 PRO 19 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.16 1l2yA16 PRO 19 HB3 -0.04 0.09 0.04 -0.04 2.02 2.07 1l2yA16 PRO 19 HG2 0.05 -0.10 -0.09 -0.04 2.03 1.85 1l2yA16 PRO 19 HG3 0.10 0.16 -0.11 -0.04 2.03 2.14 1l2yA16 PRO 19 HD2 -0.38 0.05 0.17 -0.04 3.68 3.47 1l2yA16 PRO 19 HD3 -0.53 0.23 0.15 -0.04 3.65 3.46 1l2yA16 SER 20 H -0.12 0.25 0.08 -0.55 8.46 8.12 1l2yA16 SER 20 HA -0.08 0.05 0.16 -0.75 4.49 3.86 1l2yA16 SER 20 HB2 -0.06 -0.03 -0.12 -0.04 3.95 3.70 1l2yA16 SER 20 HB3 -0.08 0.16 0.11 -0.04 3.93 4.08