============================================================================= 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 -1.911 3.133 4.361 -99.200 -91.000 TRP 6 1.040 2.055 0.477 0.454 -99.200 -91.000 TRP6 6 1.020 2.062 0.539 2.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2yA19 ASN 1 HA 0.04 -0.05 0.17 -0.75 4.76 4.17 1l2yA19 ASN 1 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 1l2yA19 ASN 1 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 1l2yA19 ASN 1 HD21 0.02 0.08 0.03 -0.04 7.03 7.11 1l2yA19 ASN 1 HD22 0.03 0.05 0.05 -0.04 7.74 7.83 1l2yA19 LEU 2 H 0.06 0.13 0.08 -0.55 8.37 8.09 1l2yA19 LEU 2 HA 0.07 -0.04 0.33 -0.75 4.35 3.96 1l2yA19 LEU 2 HB2 0.03 0.14 -0.37 -0.04 1.64 1.40 1l2yA19 LEU 2 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 1l2yA19 LEU 2 HG 0.04 -0.05 0.07 -0.04 1.64 1.66 1l2yA19 LEU 2 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1l2yA19 LEU 2 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 1l2yA19 TYR 3 H 0.20 0.31 -0.83 -0.55 8.29 7.42 1l2yA19 TYR 3 HA 0.15 0.14 0.29 -0.75 4.56 4.37 1l2yA19 TYR 3 HB2 0.01 0.21 0.06 -0.04 3.06 3.30 1l2yA19 TYR 3 HB3 0.07 -0.08 0.03 -0.04 2.98 2.95 1l2yA19 TYR 3 HD2 -0.01 0.13 -0.03 -0.04 7.15 7.21 1l2yA19 TYR 3 HE2 -0.04 0.02 -0.00 -0.04 6.85 6.78 1l2yA19 ILE 4 H 0.20 0.08 -0.18 -0.55 8.25 7.80 1l2yA19 ILE 4 HA 0.15 0.10 0.45 -0.75 4.18 4.13 1l2yA19 ILE 4 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 1l2yA19 ILE 4 HG12 0.08 0.05 0.01 -0.04 1.49 1.59 1l2yA19 ILE 4 HG13 0.14 0.02 0.01 -0.04 1.21 1.34 1l2yA19 ILE 4 HG23 0.06 0.02 -0.05 -0.04 0.93 0.91 1l2yA19 ILE 4 HD13 0.09 -0.01 0.01 -0.04 0.88 0.93 1l2yA19 GLN 5 H 0.10 0.08 -0.20 -0.55 8.47 7.91 1l2yA19 GLN 5 HA 0.04 0.04 0.43 -0.75 4.36 4.12 1l2yA19 GLN 5 HB2 0.07 0.02 0.15 -0.04 2.15 2.36 1l2yA19 GLN 5 HB3 0.06 0.07 -0.01 -0.04 2.02 2.10 1l2yA19 GLN 5 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 1l2yA19 GLN 5 HG3 0.04 -0.01 0.04 -0.04 2.39 2.41 1l2yA19 GLN 5 HE21 0.01 -0.02 0.09 -0.04 6.97 7.01 1l2yA19 GLN 5 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1l2yA19 TRP 6 H 0.20 0.48 -0.12 -0.55 7.97 7.99 1l2yA19 TRP 6 HA -0.08 0.06 0.47 -0.75 4.62 4.32 1l2yA19 TRP 6 HB2 -0.12 0.02 0.07 -0.04 3.23 3.15 1l2yA19 TRP 6 HB3 -0.30 0.06 0.16 -0.04 3.23 3.11 1l2yA19 TRP 6 HD1 -0.08 -0.04 -0.06 -0.04 7.22 7.00 1l2yA19 TRP 6 HE1 -0.07 0.54 -0.37 -0.04 10.20 10.27 1l2yA19 TRP 6 HE3 -0.94 0.07 0.01 -0.04 7.59 6.69 1l2yA19 TRP 6 HZ2 -0.06 0.07 -0.26 -0.04 7.44 7.15 1l2yA19 TRP 6 HZ3 -0.29 -0.01 0.00 -0.04 7.13 6.79 1l2yA19 TRP 6 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.10 1l2yA19 LEU 7 H 0.07 0.61 -0.04 -0.55 8.37 8.46 1l2yA19 LEU 7 HA -0.49 -0.03 0.54 -0.75 4.35 3.61 1l2yA19 LEU 7 HB2 0.04 0.09 0.23 -0.04 1.64 1.96 1l2yA19 LEU 7 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 1l2yA19 LEU 7 HG 0.09 0.10 0.08 -0.04 1.64 1.88 1l2yA19 LEU 7 HD13 0.27 -0.02 -0.02 -0.04 0.93 1.12 1l2yA19 LEU 7 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 1l2yA19 LYS 8 H -0.04 0.60 -0.05 -0.55 8.42 8.38 1l2yA19 LYS 8 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 1l2yA19 LYS 8 HB2 -0.02 0.12 0.15 -0.04 1.87 2.08 1l2yA19 LYS 8 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1l2yA19 LYS 8 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1l2yA19 LYS 8 HG3 0.00 0.12 0.04 -0.04 1.46 1.58 1l2yA19 LYS 8 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 1l2yA19 LYS 8 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 1l2yA19 LYS 8 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1l2yA19 LYS 8 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1l2yA19 ASP 9 H -0.13 0.35 -0.34 -0.55 8.40 7.73 1l2yA19 ASP 9 HA -0.09 0.02 0.52 -0.75 4.63 4.33 1l2yA19 ASP 9 HB2 -0.08 0.04 0.14 -0.04 2.71 2.77 1l2yA19 ASP 9 HB3 -0.21 0.08 0.10 -0.04 2.70 2.63 1l2yA19 GLY 10 H -0.30 0.29 -0.24 -0.55 8.43 7.64 1l2yA19 GLY 10 HA2 -0.21 0.02 0.28 -0.51 4.01 3.59 1l2yA19 GLY 10 HA3 -0.20 0.11 0.46 -0.51 4.01 3.86 1l2yA19 GLY 11 H -0.79 0.41 0.22 -0.55 8.43 7.73 1l2yA19 GLY 11 HA2 -3.07 0.06 0.17 -0.51 4.01 0.66 1l2yA19 GLY 11 HA3 -1.19 0.02 0.36 -0.51 4.01 2.69 1l2yA19 PRO 12 HA 0.15 0.14 0.41 -0.51 4.44 4.64 1l2yA19 PRO 12 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 1l2yA19 PRO 12 HB3 0.11 0.01 0.11 -0.04 2.02 2.20 1l2yA19 PRO 12 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 1l2yA19 PRO 12 HG3 0.30 0.03 0.09 -0.04 2.03 2.42 1l2yA19 PRO 12 HD2 -0.22 0.17 0.26 -0.04 3.68 3.85 1l2yA19 PRO 12 HD3 -0.40 0.06 0.22 -0.04 3.65 3.48 1l2yA19 SER 13 H -0.20 0.52 -0.33 -0.55 8.46 7.90 1l2yA19 SER 13 HA -0.05 0.04 0.39 -0.75 4.49 4.12 1l2yA19 SER 13 HB2 -0.13 0.19 0.11 -0.04 3.95 4.08 1l2yA19 SER 13 HB3 -0.07 -0.04 0.17 -0.04 3.93 3.95 1l2yA19 SER 14 H -0.13 0.34 -0.80 -0.55 8.46 7.32 1l2yA19 SER 14 HA -0.07 0.15 0.56 -0.75 4.49 4.39 1l2yA19 SER 14 HB2 -0.20 0.27 -0.11 -0.04 3.95 3.86 1l2yA19 SER 14 HB3 -0.08 -0.04 0.02 -0.04 3.93 3.79 1l2yA19 GLY 15 H -0.00 0.25 -0.19 -0.55 8.43 7.93 1l2yA19 GLY 15 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 1l2yA19 GLY 15 HA3 0.02 0.05 0.39 -0.51 4.01 3.95 1l2yA19 ARG 16 H 0.10 0.13 -0.32 -0.55 8.46 7.83 1l2yA19 ARG 16 HA 0.11 0.13 0.78 -0.75 4.34 4.61 1l2yA19 ARG 16 HB2 0.21 0.04 -0.06 -0.04 1.90 2.04 1l2yA19 ARG 16 HB3 0.10 0.03 -0.18 -0.04 1.80 1.71 1l2yA19 ARG 16 HG2 0.06 -0.01 -0.27 -0.04 1.67 1.41 1l2yA19 ARG 16 HG3 0.35 0.03 -0.07 -0.04 1.67 1.93 1l2yA19 ARG 16 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1l2yA19 ARG 16 HD3 0.25 -0.03 -0.06 -0.04 3.22 3.33 1l2yA19 PRO 17 HA 0.15 0.06 0.38 -0.51 4.44 4.52 1l2yA19 PRO 17 HB2 -0.06 0.12 0.01 -0.04 2.28 2.31 1l2yA19 PRO 17 HB3 0.02 -0.03 0.07 -0.04 2.02 2.04 1l2yA19 PRO 17 HG2 -0.03 0.04 -0.06 -0.04 2.03 1.94 1l2yA19 PRO 17 HG3 0.00 -0.00 0.03 -0.04 2.03 2.02 1l2yA19 PRO 17 HD2 0.06 0.08 0.17 -0.04 3.68 3.95 1l2yA19 PRO 17 HD3 0.06 0.13 0.11 -0.04 3.65 3.90 1l2yA19 PRO 18 HA -2.65 0.07 0.38 -0.51 4.44 1.73 1l2yA19 PRO 18 HB2 -0.43 0.12 -0.06 -0.04 2.28 1.87 1l2yA19 PRO 18 HB3 -1.32 -0.04 0.08 -0.04 2.02 0.71 1l2yA19 PRO 18 HG2 -0.21 0.04 0.06 -0.04 2.03 1.88 1l2yA19 PRO 18 HG3 -0.15 -0.00 0.06 -0.04 2.03 1.89 1l2yA19 PRO 18 HD2 -0.10 0.05 0.20 -0.04 3.68 3.78 1l2yA19 PRO 18 HD3 -0.04 0.11 0.15 -0.04 3.65 3.83 1l2yA19 PRO 19 HA -0.18 0.04 0.57 -0.51 4.44 4.36 1l2yA19 PRO 19 HB2 -0.06 0.04 -0.10 -0.04 2.28 2.12 1l2yA19 PRO 19 HB3 -0.12 0.02 0.03 -0.04 2.02 1.91 1l2yA19 PRO 19 HG2 -0.07 0.08 0.01 -0.04 2.03 2.01 1l2yA19 PRO 19 HG3 -0.06 -0.02 -0.09 -0.04 2.03 1.81 1l2yA19 PRO 19 HD2 -1.05 0.01 0.21 -0.04 3.68 2.81 1l2yA19 PRO 19 HD3 -1.21 0.21 0.18 -0.04 3.65 2.79 1l2yA19 SER 20 H -0.08 0.05 0.06 -0.55 8.46 7.95 1l2yA19 SER 20 HA -0.04 -0.01 0.17 -0.75 4.49 3.87 1l2yA19 SER 20 HB2 -0.01 0.05 -0.32 -0.04 3.95 3.64 1l2yA19 SER 20 HB3 -0.01 0.08 0.24 -0.04 3.93 4.20