============================================================================= 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 19.200 -8.119 18.289 -99.200 -91.000 PHE 6 1.000 21.196 -4.685 11.625 -99.200 -91.000 HIS 19 0.900 24.338 9.904 -6.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3rI1 THR 5 HA 0.05 0.02 0.20 -0.75 4.39 3.91 1l3rI1 THR 5 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 1l3rI1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1l3rI1 THR 6 H 0.06 0.16 0.12 -0.55 8.28 8.08 1l3rI1 THR 6 HA 0.05 0.13 0.44 -0.75 4.39 4.27 1l3rI1 THR 6 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 1l3rI1 THR 6 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1l3rI1 TYR 7 H 0.20 0.09 -0.07 -0.55 8.29 7.95 1l3rI1 TYR 7 HA 0.11 0.09 0.40 -0.75 4.56 4.41 1l3rI1 TYR 7 HB2 0.04 0.03 0.09 -0.04 3.06 3.17 1l3rI1 TYR 7 HB3 0.04 -0.03 0.07 -0.04 2.98 3.01 1l3rI1 TYR 7 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 1l3rI1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 1l3rI1 ALA 8 H 0.15 0.08 -0.37 -0.55 8.40 7.72 1l3rI1 ALA 8 HA -0.14 0.03 0.36 -0.75 4.34 3.84 1l3rI1 ALA 8 HB3 0.05 0.07 0.05 -0.04 1.41 1.54 1l3rI1 ASP 9 H 0.03 0.41 -0.23 -0.55 8.40 8.06 1l3rI1 ASP 9 HA -0.02 0.05 0.40 -0.75 4.63 4.30 1l3rI1 ASP 9 HB2 0.05 0.06 0.17 -0.04 2.71 2.94 1l3rI1 ASP 9 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 1l3rI1 PHE 10 H 0.11 0.56 -0.06 -0.55 8.34 8.39 1l3rI1 PHE 10 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 1l3rI1 PHE 10 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 1l3rI1 PHE 10 HB3 -0.12 0.04 0.19 -0.04 3.06 3.13 1l3rI1 PHE 10 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.13 1l3rI1 PHE 10 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1l3rI1 PHE 10 HZ -0.01 0.09 0.04 -0.04 7.32 7.40 1l3rI1 ILE 11 H -0.25 0.66 -0.01 -0.55 8.25 8.10 1l3rI1 ILE 11 HA -0.41 -0.01 0.33 -0.75 4.18 3.33 1l3rI1 ILE 11 HB -0.40 0.07 0.11 -0.04 1.89 1.63 1l3rI1 ILE 11 HG12 -0.80 0.05 0.08 -0.04 1.49 0.78 1l3rI1 ILE 11 HG13 -0.87 -0.07 -0.01 -0.04 1.21 0.22 1l3rI1 ILE 11 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.62 1l3rI1 ILE 11 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 1l3rI1 ALA 12 H -0.16 0.32 -0.53 -0.55 8.40 7.49 1l3rI1 ALA 12 HA -0.12 0.07 0.65 -0.75 4.34 4.19 1l3rI1 ALA 12 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 1l3rI1 SER 13 H -0.23 0.51 -0.27 -0.55 8.46 7.93 1l3rI1 SER 13 HA -0.08 0.04 0.53 -0.75 4.49 4.22 1l3rI1 SER 13 HB2 -0.06 -0.17 0.16 -0.04 3.95 3.84 1l3rI1 SER 13 HB3 -0.08 0.14 0.17 -0.04 3.93 4.12 1l3rI1 GLY 14 H -0.07 0.10 0.15 -0.55 8.43 8.07 1l3rI1 GLY 14 HA2 -0.08 0.19 0.59 -0.51 4.01 4.21 1l3rI1 GLY 14 HA3 -0.05 0.00 0.37 -0.51 4.01 3.82 1l3rI1 ARG 15 H -0.13 0.12 -0.35 -0.55 8.46 7.55 1l3rI1 ARG 15 HA -0.04 0.22 0.93 -0.75 4.34 4.70 1l3rI1 ARG 15 HB2 0.04 -0.02 0.08 -0.04 1.90 1.96 1l3rI1 ARG 15 HB3 0.04 0.04 0.15 -0.04 1.80 2.00 1l3rI1 ARG 15 HG2 0.00 0.09 -0.08 -0.04 1.67 1.64 1l3rI1 ARG 15 HG3 -0.01 -0.11 -0.31 -0.04 1.67 1.20 1l3rI1 ARG 15 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1l3rI1 ARG 15 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1l3rI1 THR 16 H -0.17 0.19 -0.18 -0.55 8.28 7.58 1l3rI1 THR 16 HA -0.17 0.16 0.74 -0.75 4.39 4.37 1l3rI1 THR 16 HB -0.27 -0.06 0.07 -0.04 4.32 4.02 1l3rI1 THR 16 HG23 -0.91 -0.00 -0.12 -0.04 1.22 0.15 1l3rI1 GLY 17 H -0.05 0.00 -0.13 -0.55 8.43 7.72 1l3rI1 GLY 17 HA2 0.00 0.13 0.61 -0.51 4.01 4.24 1l3rI1 GLY 17 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 1l3rI1 ARG 18 H 0.01 0.06 0.10 -0.55 8.46 8.08 1l3rI1 ARG 18 HA 0.03 0.04 0.36 -0.75 4.34 4.01 1l3rI1 ARG 18 HB2 0.01 -0.03 0.07 -0.04 1.90 1.92 1l3rI1 ARG 18 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 1l3rI1 ARG 18 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1l3rI1 ARG 18 HG3 0.02 -0.04 0.10 -0.04 1.67 1.70 1l3rI1 ARG 18 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1l3rI1 ARG 18 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1l3rI1 ARG 19 H 0.03 0.12 0.16 -0.55 8.46 8.21 1l3rI1 ARG 19 HA 0.02 0.12 0.83 -0.75 4.34 4.56 1l3rI1 ARG 19 HB2 0.03 -0.06 0.11 -0.04 1.90 1.94 1l3rI1 ARG 19 HB3 0.03 0.05 -0.00 -0.04 1.80 1.84 1l3rI1 ARG 19 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1l3rI1 ARG 19 HG3 0.04 0.21 -0.14 -0.04 1.67 1.74 1l3rI1 ARG 19 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 1l3rI1 ARG 19 HD3 0.09 0.09 -0.00 -0.04 3.22 3.36 1l3rI1 ALA 20 H 0.02 0.14 0.14 -0.55 8.40 8.15 1l3rI1 ALA 20 HA 0.02 0.04 0.52 -0.75 4.34 4.17 1l3rI1 ALA 20 HB3 0.02 0.01 0.07 -0.04 1.41 1.48 1l3rI1 SER 21 H 0.03 0.06 0.17 -0.55 8.46 8.17 1l3rI1 SER 21 HA 0.03 0.09 0.54 -0.75 4.49 4.40 1l3rI1 SER 21 HB2 0.05 -0.04 0.09 -0.04 3.95 4.00 1l3rI1 SER 21 HB3 0.04 0.07 0.09 -0.04 3.93 4.09 1l3rI1 ILE 22 H 0.04 0.12 0.19 -0.55 8.25 8.04 1l3rI1 ILE 22 HA 0.02 0.21 0.94 -0.75 4.18 4.60 1l3rI1 ILE 22 HB -0.08 0.04 0.13 -0.04 1.89 1.94 1l3rI1 ILE 22 HG12 -0.01 0.02 0.00 -0.04 1.49 1.46 1l3rI1 ILE 22 HG13 0.01 -0.07 0.11 -0.04 1.21 1.21 1l3rI1 ILE 22 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.80 1l3rI1 ILE 22 HD13 -0.00 0.00 -0.26 -0.04 0.88 0.58 1l3rI1 HIS 23 H -0.36 0.29 0.18 -0.55 8.41 7.98 1l3rI1 HIS 23 HA 0.00 0.14 0.56 -0.75 4.63 4.57 1l3rI1 HIS 23 HB2 0.00 -0.16 0.15 -0.04 3.26 3.21 1l3rI1 HIS 23 HB3 0.00 0.13 -0.16 -0.04 3.20 3.13 1l3rI1 HIS 23 HD2 0.00 0.06 -0.26 -0.04 6.97 6.72 1l3rI1 HIS 23 HE1 0.00 0.02 -0.06 -0.04 7.75 7.66 1l3rI1 ASP 24 H 0.17 0.13 0.05 -0.55 8.40 8.20 1l3rI1 ASP 24 HA -0.01 0.14 0.30 -0.75 4.63 4.31 1l3rI1 ASP 24 HB2 0.10 0.01 0.09 -0.04 2.71 2.87 1l3rI1 ASP 24 HB3 0.04 0.04 0.08 -0.04 2.70 2.82