============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 6 1.000 27.138 13.282 20.729 -99.200 -91.000 PHE 17 1.000 22.906 28.183 15.104 -99.200 -91.000 TYR 24 0.840 18.802 35.362 11.093 -99.200 -91.000 TYR 28 0.840 9.526 34.578 11.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bl1A1 SER 1 HA -0.03 0.03 0.22 -0.75 4.49 3.95 1bl1A1 SER 1 HB2 -0.01 0.05 0.00 -0.04 3.95 3.95 1bl1A1 SER 1 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 1bl1A1 GLU 2 H -0.00 0.20 0.10 -0.55 8.60 8.36 1bl1A1 GLU 2 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1bl1A1 GLU 2 HB2 0.09 0.03 0.09 -0.04 2.09 2.26 1bl1A1 GLU 2 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 1bl1A1 GLU 2 HG2 0.08 0.02 -0.04 -0.04 2.34 2.36 1bl1A1 GLU 2 HG3 0.06 0.04 0.03 -0.04 2.34 2.42 1bl1A1 ALA 3 H -0.04 0.14 -0.10 -0.55 8.40 7.85 1bl1A1 ALA 3 HA -0.35 0.09 0.51 -0.75 4.34 3.84 1bl1A1 ALA 3 HB3 -0.07 0.03 0.05 -0.04 1.41 1.39 1bl1A1 VAL 4 H -0.17 0.15 -0.24 -0.55 8.24 7.43 1bl1A1 VAL 4 HA -0.21 0.05 0.46 -0.75 4.13 3.68 1bl1A1 VAL 4 HB -0.09 0.14 0.07 -0.04 2.12 2.20 1bl1A1 VAL 4 HG13 -0.07 -0.00 -0.05 -0.04 0.97 0.81 1bl1A1 VAL 4 HG23 -0.08 -0.00 0.00 -0.04 0.95 0.83 1bl1A1 LYS 5 H -0.16 0.39 -0.17 -0.55 8.42 7.92 1bl1A1 LYS 5 HA -0.05 0.04 0.34 -0.75 4.32 3.89 1bl1A1 LYS 5 HB2 -0.00 0.08 0.16 -0.04 1.87 2.06 1bl1A1 LYS 5 HB3 0.02 -0.00 0.01 -0.04 1.79 1.77 1bl1A1 LYS 5 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1bl1A1 LYS 5 HG3 -0.04 0.15 0.01 -0.04 1.46 1.54 1bl1A1 LYS 5 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 1bl1A1 LYS 5 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1bl1A1 LYS 5 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1bl1A1 LYS 5 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.81 1bl1A1 PHE 6 H -0.16 0.30 -0.05 -0.55 8.34 7.88 1bl1A1 PHE 6 HA 0.00 0.05 0.55 -0.75 4.62 4.47 1bl1A1 PHE 6 HB2 0.01 -0.00 0.09 -0.04 3.15 3.21 1bl1A1 PHE 6 HB3 0.00 0.00 0.12 -0.04 3.06 3.14 1bl1A1 PHE 6 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.20 1bl1A1 PHE 6 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.28 1bl1A1 PHE 6 HZ 0.01 -0.05 0.04 -0.04 7.32 7.27 1bl1A1 LEU 7 H -0.40 0.22 -0.30 -0.55 8.37 7.35 1bl1A1 LEU 7 HA 0.06 0.10 0.59 -0.75 4.35 4.34 1bl1A1 LEU 7 HB2 -0.16 0.11 0.14 -0.04 1.64 1.68 1bl1A1 LEU 7 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 1bl1A1 LEU 7 HG -0.40 0.11 0.10 -0.04 1.64 1.42 1bl1A1 LEU 7 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 1bl1A1 LEU 7 HD23 0.12 -0.02 0.04 -0.04 0.89 0.99 1bl1A1 THR 8 H -0.07 0.48 -0.09 -0.55 8.28 8.05 1bl1A1 THR 8 HA -0.01 0.02 0.49 -0.75 4.39 4.14 1bl1A1 THR 8 HB -0.01 -0.03 0.03 -0.04 4.32 4.26 1bl1A1 THR 8 HG23 -0.04 -0.00 0.00 -0.04 1.22 1.14 1bl1A1 ASN 9 H 0.02 0.27 -0.27 -0.55 8.53 8.00 1bl1A1 ASN 9 HA 0.02 0.04 0.58 -0.75 4.76 4.65 1bl1A1 ASN 9 HB2 0.07 0.05 0.17 -0.04 2.88 3.14 1bl1A1 ASN 9 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 1bl1A1 ASN 9 HD21 0.02 0.00 0.03 -0.04 7.03 7.05 1bl1A1 ASN 9 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 1bl1A1 GLU 10 H 0.06 0.45 -0.07 -0.55 8.60 8.50 1bl1A1 GLU 10 HA 0.03 0.11 0.77 -0.75 4.29 4.45 1bl1A1 GLU 10 HB2 0.07 0.05 0.22 -0.04 2.09 2.39 1bl1A1 GLU 10 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 1bl1A1 GLU 10 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.24 1bl1A1 GLU 10 HG3 0.04 -0.02 0.02 -0.04 2.34 2.33 1bl1A1 THR 11 H 0.03 0.25 -0.07 -0.55 8.28 7.94 1bl1A1 THR 11 HA 0.03 0.17 0.73 -0.75 4.39 4.57 1bl1A1 THR 11 HB 0.02 -0.11 0.12 -0.04 4.32 4.31 1bl1A1 THR 11 HG23 0.01 0.07 -0.03 -0.04 1.22 1.23 1bl1A1 ARG 12 H 0.05 0.43 -0.09 -0.55 8.46 8.30 1bl1A1 ARG 12 HA 0.03 0.17 0.69 -0.75 4.34 4.48 1bl1A1 ARG 12 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 1bl1A1 ARG 12 HB3 0.03 0.02 0.02 -0.04 1.80 1.83 1bl1A1 ARG 12 HG2 0.03 -0.02 -0.17 -0.04 1.67 1.47 1bl1A1 ARG 12 HG3 0.03 0.04 -0.03 -0.04 1.67 1.66 1bl1A1 ARG 12 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 1bl1A1 ARG 12 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 1bl1A1 GLU 13 H 0.07 0.16 0.13 -0.55 8.60 8.41 1bl1A1 GLU 13 HA 0.16 0.09 0.50 -0.75 4.29 4.28 1bl1A1 GLU 13 HB2 0.13 0.06 0.02 -0.04 2.09 2.25 1bl1A1 GLU 13 HB3 0.12 0.05 0.13 -0.04 1.99 2.25 1bl1A1 GLU 13 HG2 0.06 0.06 0.06 -0.04 2.34 2.47 1bl1A1 GLU 13 HG3 0.07 0.02 0.17 -0.04 2.34 2.56 1bl1A1 ARG 14 H 0.07 0.10 -0.23 -0.55 8.46 7.85 1bl1A1 ARG 14 HA 0.10 0.10 0.44 -0.75 4.34 4.22 1bl1A1 ARG 14 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 1bl1A1 ARG 14 HB3 0.03 0.00 0.03 -0.04 1.80 1.82 1bl1A1 ARG 14 HG2 0.02 0.03 -0.03 -0.04 1.67 1.66 1bl1A1 ARG 14 HG3 0.03 -0.07 -0.11 -0.04 1.67 1.49 1bl1A1 ARG 14 HD2 0.03 0.02 -0.31 -0.04 3.22 2.92 1bl1A1 ARG 14 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1bl1A1 GLU 15 H 0.05 0.14 -0.38 -0.55 8.60 7.86 1bl1A1 GLU 15 HA 0.03 0.08 0.57 -0.75 4.29 4.21 1bl1A1 GLU 15 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 1bl1A1 GLU 15 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1bl1A1 GLU 15 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1bl1A1 GLU 15 HG3 0.02 0.07 0.07 -0.04 2.34 2.46 1bl1A1 VAL 16 H 0.03 0.44 -0.00 -0.55 8.24 8.16 1bl1A1 VAL 16 HA -0.07 0.09 0.62 -0.75 4.13 4.01 1bl1A1 VAL 16 HB -0.17 0.07 0.11 -0.04 2.12 2.09 1bl1A1 VAL 16 HG13 -0.04 0.00 0.05 -0.04 0.97 0.94 1bl1A1 VAL 16 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 1bl1A1 PHE 17 H 0.14 0.34 -0.14 -0.55 8.34 8.12 1bl1A1 PHE 17 HA -0.01 0.10 0.47 -0.75 4.62 4.42 1bl1A1 PHE 17 HB2 0.01 0.09 0.07 -0.04 3.15 3.28 1bl1A1 PHE 17 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1bl1A1 PHE 17 HD2 0.02 0.09 0.03 -0.04 7.28 7.38 1bl1A1 PHE 17 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1bl1A1 PHE 17 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 1bl1A1 ASP 18 H 0.08 0.16 -0.49 -0.55 8.40 7.60 1bl1A1 ASP 18 HA 0.05 0.02 0.57 -0.75 4.63 4.51 1bl1A1 ASP 18 HB2 0.04 0.12 0.17 -0.04 2.71 3.00 1bl1A1 ASP 18 HB3 0.02 0.16 0.16 -0.04 2.70 3.00 1bl1A1 ARG 19 H -0.03 0.33 -0.32 -0.55 8.46 7.89 1bl1A1 ARG 19 HA -0.04 0.01 0.68 -0.75 4.34 4.24 1bl1A1 ARG 19 HB2 -0.08 0.17 0.23 -0.04 1.90 2.18 1bl1A1 ARG 19 HB3 -0.08 -0.17 0.11 -0.04 1.80 1.62 1bl1A1 ARG 19 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 1bl1A1 ARG 19 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.60 1bl1A1 ARG 19 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1bl1A1 ARG 19 HD3 -0.03 0.09 0.06 -0.04 3.22 3.31 1bl1A1 LEU 20 H -0.05 0.31 -0.02 -0.55 8.37 8.06 1bl1A1 LEU 20 HA -0.15 0.15 0.26 -0.75 4.35 3.85 1bl1A1 LEU 20 HB2 0.09 -0.04 0.06 -0.04 1.64 1.72 1bl1A1 LEU 20 HB3 0.05 0.19 0.04 -0.04 1.64 1.87 1bl1A1 LEU 20 HG -0.01 -0.05 0.11 -0.04 1.64 1.66 1bl1A1 LEU 20 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.90 1bl1A1 LEU 20 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 1bl1A1 GLY 21 H -0.18 0.10 -0.11 -0.55 8.43 7.70 1bl1A1 GLY 21 HA2 -0.43 0.07 0.50 -0.51 4.01 3.64 1bl1A1 GLY 21 HA3 -0.17 0.05 0.28 -0.51 4.01 3.67 1bl1A1 MET 22 H -0.18 0.13 -0.25 -0.55 8.47 7.62 1bl1A1 MET 22 HA -0.13 0.03 0.61 -0.75 4.52 4.28 1bl1A1 MET 22 HB2 -0.10 0.06 0.18 -0.04 2.15 2.25 1bl1A1 MET 22 HB3 -0.09 0.02 0.14 -0.04 2.03 2.06 1bl1A1 MET 22 HG2 -0.06 0.02 -0.04 -0.04 2.63 2.51 1bl1A1 MET 22 HG3 -0.08 -0.07 -0.05 -0.04 2.56 2.33 1bl1A1 MET 22 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1bl1A1 ILE 23 H -0.26 0.12 -0.19 -0.55 8.25 7.37 1bl1A1 ILE 23 HA -0.20 0.03 0.38 -0.75 4.18 3.64 1bl1A1 ILE 23 HB -0.38 0.37 0.04 -0.04 1.89 1.88 1bl1A1 ILE 23 HG12 -1.67 -0.00 -0.17 -0.04 1.49 -0.39 1bl1A1 ILE 23 HG13 -0.70 -0.05 -0.14 -0.04 1.21 0.28 1bl1A1 ILE 23 HG23 -0.33 0.01 -0.07 -0.04 0.93 0.50 1bl1A1 ILE 23 HD13 -0.35 -0.02 0.01 -0.04 0.88 0.47 1bl1A1 TYR 24 H -0.33 0.41 0.13 -0.55 8.29 7.95 1bl1A1 TYR 24 HA 0.02 0.10 0.68 -0.75 4.56 4.60 1bl1A1 TYR 24 HB2 0.02 0.01 0.11 -0.04 3.06 3.15 1bl1A1 TYR 24 HB3 0.04 0.03 0.13 -0.04 2.98 3.13 1bl1A1 TYR 24 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 1bl1A1 TYR 24 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.74 1bl1A1 THR 25 H -0.06 0.15 0.00 -0.55 8.28 7.82 1bl1A1 THR 25 HA 0.16 0.11 0.60 -0.75 4.39 4.51 1bl1A1 THR 25 HB -0.02 0.01 0.16 -0.04 4.32 4.42 1bl1A1 THR 25 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 1bl1A1 VAL 26 H -0.01 0.00 -0.26 -0.55 8.24 7.43 1bl1A1 VAL 26 HA 0.02 0.08 0.46 -0.75 4.13 3.93 1bl1A1 VAL 26 HB -0.04 0.12 0.06 -0.04 2.12 2.22 1bl1A1 VAL 26 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1bl1A1 VAL 26 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1bl1A1 GLY 27 H 0.04 0.39 -0.08 -0.55 8.43 8.23 1bl1A1 GLY 27 HA2 0.05 0.06 0.41 -0.51 4.01 4.01 1bl1A1 GLY 27 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 1bl1A1 TYR 28 H 0.21 0.33 -0.23 -0.55 8.29 8.05 1bl1A1 TYR 28 HA 0.03 0.03 0.39 -0.75 4.56 4.25 1bl1A1 TYR 28 HB2 0.05 0.04 0.13 -0.04 3.06 3.25 1bl1A1 TYR 28 HB3 0.05 0.03 0.13 -0.04 2.98 3.15 1bl1A1 TYR 28 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1bl1A1 TYR 28 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 1bl1A1 SER 29 H 0.11 0.31 -0.33 -0.55 8.46 8.01 1bl1A1 SER 29 HA -0.03 -0.01 0.47 -0.75 4.49 4.17 1bl1A1 SER 29 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 1bl1A1 SER 29 HB3 0.03 0.12 0.14 -0.04 3.93 4.18 1bl1A1 VAL 30 H 0.00 0.36 -0.21 -0.55 8.24 7.84 1bl1A1 VAL 30 HA -0.03 0.02 0.72 -0.75 4.13 4.09 1bl1A1 VAL 30 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1bl1A1 VAL 30 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 1bl1A1 VAL 30 HG23 0.01 0.04 0.11 -0.04 0.95 1.07 1bl1A1 CYS 31 H -0.06 0.22 -0.04 -0.55 8.50 8.07 1bl1A1 CYS 31 HA -0.04 0.13 0.45 -0.75 4.58 4.37 1bl1A1 CYS 31 HB2 -0.18 0.08 -0.02 -0.04 2.97 2.81 1bl1A1 CYS 31 HB3 -0.09 -0.09 0.05 -0.04 2.97 2.80