============================================================================= 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 -1.735 3.200 4.171 -99.200 -91.000 TRP 6 1.040 2.132 0.610 0.474 -99.200 -91.000 TRP6 6 1.020 2.182 0.481 2.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA1 ASN 1 HA 0.06 -0.01 0.24 -0.75 4.76 4.30 1l2yA1 ASN 1 HB2 0.04 -0.02 0.09 -0.04 2.88 2.94 1l2yA1 ASN 1 HB3 0.04 0.03 -0.02 -0.04 2.79 2.80 1l2yA1 ASN 1 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1l2yA1 ASN 1 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1l2yA1 LEU 2 H 0.06 0.21 0.10 -0.55 8.37 8.19 1l2yA1 LEU 2 HA 0.06 0.07 0.39 -0.75 4.35 4.12 1l2yA1 LEU 2 HB2 0.04 0.06 0.05 -0.04 1.64 1.75 1l2yA1 LEU 2 HB3 0.04 0.03 0.14 -0.04 1.64 1.81 1l2yA1 LEU 2 HG 0.08 -0.10 0.13 -0.04 1.64 1.72 1l2yA1 LEU 2 HD13 0.08 0.02 -0.04 -0.04 0.93 0.95 1l2yA1 LEU 2 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1l2yA1 TYR 3 H 0.21 0.17 -0.10 -0.55 8.29 8.02 1l2yA1 TYR 3 HA 0.16 0.11 0.42 -0.75 4.56 4.49 1l2yA1 TYR 3 HB2 0.02 0.02 0.11 -0.04 3.06 3.18 1l2yA1 TYR 3 HB3 0.07 0.03 0.01 -0.04 2.98 3.05 1l2yA1 TYR 3 HD2 0.04 0.06 -0.01 -0.04 7.15 7.19 1l2yA1 TYR 3 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1l2yA1 ILE 4 H 0.18 0.26 -0.36 -0.55 8.25 7.78 1l2yA1 ILE 4 HA 0.15 0.03 0.50 -0.75 4.18 4.11 1l2yA1 ILE 4 HB 0.08 0.15 0.14 -0.04 1.89 2.22 1l2yA1 ILE 4 HG12 0.11 0.01 0.05 -0.04 1.49 1.62 1l2yA1 ILE 4 HG13 0.07 0.02 0.05 -0.04 1.21 1.30 1l2yA1 ILE 4 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.93 1l2yA1 ILE 4 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.91 1l2yA1 GLN 5 H 0.09 0.53 -0.05 -0.55 8.47 8.50 1l2yA1 GLN 5 HA 0.03 0.02 0.42 -0.75 4.36 4.07 1l2yA1 GLN 5 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 1l2yA1 GLN 5 HB3 0.07 0.09 0.03 -0.04 2.02 2.17 1l2yA1 GLN 5 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 1l2yA1 GLN 5 HG3 0.03 0.01 0.06 -0.04 2.39 2.45 1l2yA1 GLN 5 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 1l2yA1 GLN 5 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1l2yA1 TRP 6 H 0.18 0.34 -0.23 -0.55 7.97 7.70 1l2yA1 TRP 6 HA -0.10 0.11 0.61 -0.75 4.62 4.49 1l2yA1 TRP 6 HB2 -0.18 0.02 0.09 -0.04 3.23 3.12 1l2yA1 TRP 6 HB3 -0.40 0.03 0.19 -0.04 3.23 3.00 1l2yA1 TRP 6 HD1 -0.10 -0.01 -0.09 -0.04 7.22 6.98 1l2yA1 TRP 6 HE1 -0.08 0.50 -0.45 -0.04 10.20 10.13 1l2yA1 TRP 6 HE3 -0.88 0.07 -0.02 -0.04 7.59 6.72 1l2yA1 TRP 6 HZ2 -0.05 0.08 -0.26 -0.04 7.44 7.16 1l2yA1 TRP 6 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 1l2yA1 TRP 6 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1l2yA1 LEU 7 H 0.09 0.61 0.01 -0.55 8.37 8.53 1l2yA1 LEU 7 HA -0.45 -0.03 0.51 -0.75 4.35 3.62 1l2yA1 LEU 7 HB2 0.09 0.08 0.24 -0.04 1.64 2.01 1l2yA1 LEU 7 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1l2yA1 LEU 7 HG 0.34 0.10 0.09 -0.04 1.64 2.13 1l2yA1 LEU 7 HD13 0.32 -0.02 -0.02 -0.04 0.93 1.17 1l2yA1 LEU 7 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1l2yA1 LYS 8 H -0.04 0.66 -0.03 -0.55 8.42 8.46 1l2yA1 LYS 8 HA -0.06 0.01 0.34 -0.75 4.32 3.86 1l2yA1 LYS 8 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.84 1l2yA1 LYS 8 HB3 -0.01 0.03 0.11 -0.04 1.79 1.87 1l2yA1 LYS 8 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.34 1l2yA1 LYS 8 HG3 -0.03 0.17 0.02 -0.04 1.46 1.58 1l2yA1 LYS 8 HD2 -0.04 0.04 -0.35 -0.04 1.69 1.29 1l2yA1 LYS 8 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.50 1l2yA1 LYS 8 HE2 -0.00 0.06 0.03 -0.04 2.99 3.03 1l2yA1 LYS 8 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1l2yA1 ASP 9 H -0.16 0.24 -0.54 -0.55 8.40 7.39 1l2yA1 ASP 9 HA -0.10 0.04 0.53 -0.75 4.63 4.34 1l2yA1 ASP 9 HB2 -0.19 0.17 0.10 -0.04 2.71 2.75 1l2yA1 ASP 9 HB3 -0.17 -0.00 0.04 -0.04 2.70 2.53 1l2yA1 GLY 10 H -0.26 0.50 -0.33 -0.55 8.43 7.79 1l2yA1 GLY 10 HA2 -0.19 -0.01 0.23 -0.51 4.01 3.53 1l2yA1 GLY 10 HA3 -0.19 0.14 0.60 -0.51 4.01 4.05 1l2yA1 GLY 11 H -0.74 0.32 0.08 -0.55 8.43 7.54 1l2yA1 GLY 11 HA2 -2.88 0.07 0.16 -0.51 4.01 0.85 1l2yA1 GLY 11 HA3 -1.07 0.00 0.34 -0.51 4.01 2.77 1l2yA1 PRO 12 HA 0.17 0.12 0.40 -0.51 4.44 4.62 1l2yA1 PRO 12 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 1l2yA1 PRO 12 HB3 0.12 0.00 0.11 -0.04 2.02 2.22 1l2yA1 PRO 12 HG2 0.10 0.02 0.09 -0.04 2.03 2.20 1l2yA1 PRO 12 HG3 0.33 0.02 0.09 -0.04 2.03 2.44 1l2yA1 PRO 12 HD2 -0.15 0.17 0.25 -0.04 3.68 3.92 1l2yA1 PRO 12 HD3 -0.20 0.05 0.21 -0.04 3.65 3.68 1l2yA1 SER 13 H -0.16 0.48 -0.26 -0.55 8.46 7.97 1l2yA1 SER 13 HA -0.04 0.03 0.40 -0.75 4.49 4.12 1l2yA1 SER 13 HB2 -0.11 0.19 0.13 -0.04 3.95 4.13 1l2yA1 SER 13 HB3 -0.06 -0.04 0.19 -0.04 3.93 3.98 1l2yA1 SER 14 H -0.12 0.30 -0.84 -0.55 8.46 7.25 1l2yA1 SER 14 HA -0.07 0.16 0.75 -0.75 4.49 4.57 1l2yA1 SER 14 HB2 -0.24 -0.08 -0.49 -0.04 3.95 3.10 1l2yA1 SER 14 HB3 -0.18 -0.01 -0.11 -0.04 3.93 3.59 1l2yA1 GLY 15 H -0.01 0.21 -0.06 -0.55 8.43 8.03 1l2yA1 GLY 15 HA2 0.02 -0.01 0.28 -0.51 4.01 3.80 1l2yA1 GLY 15 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 1l2yA1 ARG 16 H 0.09 0.16 -0.25 -0.55 8.46 7.91 1l2yA1 ARG 16 HA 0.11 0.12 0.78 -0.75 4.34 4.59 1l2yA1 ARG 16 HB2 0.19 0.01 -0.05 -0.04 1.90 2.02 1l2yA1 ARG 16 HB3 0.09 0.06 -0.23 -0.04 1.80 1.68 1l2yA1 ARG 16 HG2 0.02 -0.03 -0.28 -0.04 1.67 1.34 1l2yA1 ARG 16 HG3 0.35 0.00 -0.14 -0.04 1.67 1.84 1l2yA1 ARG 16 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1l2yA1 ARG 16 HD3 0.14 -0.05 -0.06 -0.04 3.22 3.20 1l2yA1 PRO 17 HA 0.12 0.06 0.38 -0.51 4.44 4.50 1l2yA1 PRO 17 HB2 -0.07 0.11 -0.00 -0.04 2.28 2.27 1l2yA1 PRO 17 HB3 0.01 -0.03 0.07 -0.04 2.02 2.04 1l2yA1 PRO 17 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 1l2yA1 PRO 17 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 1l2yA1 PRO 17 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 1l2yA1 PRO 17 HD3 0.06 0.12 0.13 -0.04 3.65 3.92 1l2yA1 PRO 18 HA -2.59 0.12 0.40 -0.51 4.44 1.86 1l2yA1 PRO 18 HB2 -0.59 0.05 -0.11 -0.04 2.28 1.59 1l2yA1 PRO 18 HB3 -1.86 0.00 0.05 -0.04 2.02 0.17 1l2yA1 PRO 18 HG2 -0.25 -0.01 0.01 -0.04 2.03 1.74 1l2yA1 PRO 18 HG3 -0.23 0.01 0.03 -0.04 2.03 1.81 1l2yA1 PRO 18 HD2 -0.13 0.05 0.19 -0.04 3.68 3.74 1l2yA1 PRO 18 HD3 -0.07 0.14 0.15 -0.04 3.65 3.82 1l2yA1 PRO 19 HA -0.17 0.09 0.50 -0.51 4.44 4.35 1l2yA1 PRO 19 HB2 -0.05 -0.00 -0.03 -0.04 2.28 2.15 1l2yA1 PRO 19 HB3 -0.11 0.08 0.03 -0.04 2.02 1.98 1l2yA1 PRO 19 HG2 -0.05 -0.07 0.03 -0.04 2.03 1.90 1l2yA1 PRO 19 HG3 -0.11 0.08 -0.15 -0.04 2.03 1.81 1l2yA1 PRO 19 HD2 -1.19 0.04 0.18 -0.04 3.68 2.67 1l2yA1 PRO 19 HD3 -0.92 0.24 0.16 -0.04 3.65 3.09 1l2yA1 SER 20 H -0.08 0.18 0.07 -0.55 8.46 8.08 1l2yA1 SER 20 HA -0.04 0.15 0.42 -0.75 4.49 4.27 1l2yA1 SER 20 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1l2yA1 SER 20 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92