============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 27 1.000 -6.093 -0.933 9.608 -99.200 -91.000 TYR 28 0.840 -3.337 7.030 9.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmrA9 ALA 1 HA -0.01 -0.07 0.22 -0.75 4.34 3.73 1lmrA9 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 1lmrA9 ASP 2 H -0.01 0.19 0.12 -0.55 8.40 8.15 1lmrA9 ASP 2 HA -0.01 0.14 0.84 -0.75 4.63 4.85 1lmrA9 ASP 2 HB2 -0.01 0.04 0.01 -0.04 2.71 2.72 1lmrA9 ASP 2 HB3 -0.01 0.06 -0.10 -0.04 2.70 2.61 1lmrA9 ASP 3 H -0.01 0.09 0.17 -0.55 8.40 8.10 1lmrA9 ASP 3 HA -0.01 0.21 0.89 -0.75 4.63 4.96 1lmrA9 ASP 3 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 1lmrA9 ASP 3 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1lmrA9 ASP 4 H -0.01 0.05 0.16 -0.55 8.40 8.06 1lmrA9 ASP 4 HA -0.01 0.20 0.51 -0.75 4.63 4.58 1lmrA9 ASP 4 HB2 -0.01 -0.05 -0.30 -0.04 2.71 2.32 1lmrA9 ASP 4 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.63 1lmrA9 CYS 5 H -0.01 0.13 0.07 -0.55 8.50 8.14 1lmrA9 CYS 5 HA -0.02 0.24 0.13 -0.75 4.58 4.17 1lmrA9 CYS 5 HB2 -0.01 0.22 -0.02 -0.04 2.97 3.12 1lmrA9 CYS 5 HB3 -0.01 -0.31 0.14 -0.04 2.97 2.74 1lmrA9 LEU 6 H -0.02 -0.18 0.08 -0.55 8.37 7.71 1lmrA9 LEU 6 HA -0.02 0.19 0.56 -0.75 4.35 4.33 1lmrA9 LEU 6 HB2 -0.03 -0.13 -0.28 -0.04 1.64 1.15 1lmrA9 LEU 6 HB3 -0.03 0.03 0.00 -0.04 1.64 1.60 1lmrA9 LEU 6 HG -0.02 0.03 0.06 -0.04 1.64 1.67 1lmrA9 LEU 6 HD13 -0.03 0.03 -0.57 -0.04 0.93 0.31 1lmrA9 LEU 6 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.73 1lmrA9 PRO 7 HA -0.01 0.03 0.34 -0.51 4.44 4.29 1lmrA9 PRO 7 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 1lmrA9 PRO 7 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1lmrA9 PRO 7 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 1lmrA9 PRO 7 HG3 -0.01 0.11 -0.00 -0.04 2.03 2.08 1lmrA9 PRO 7 HD2 -0.01 0.16 0.12 -0.04 3.68 3.90 1lmrA9 PRO 7 HD3 -0.01 0.15 0.03 -0.04 3.65 3.78 1lmrA9 ARG 8 H -0.01 0.13 0.06 -0.55 8.46 8.08 1lmrA9 ARG 8 HA -0.01 0.17 0.35 -0.75 4.34 4.09 1lmrA9 ARG 8 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.92 1lmrA9 ARG 8 HB3 -0.01 0.01 0.24 -0.04 1.80 2.00 1lmrA9 ARG 8 HG2 -0.01 0.25 0.04 -0.04 1.67 1.91 1lmrA9 ARG 8 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.65 1lmrA9 ARG 8 HD2 -0.00 -0.04 0.07 -0.04 3.22 3.21 1lmrA9 ARG 8 HD3 -0.00 0.07 -0.12 -0.04 3.22 3.13 1lmrA9 GLY 9 H -0.02 0.45 0.33 -0.55 8.43 8.64 1lmrA9 GLY 9 HA2 -0.01 0.07 0.44 -0.51 4.01 4.01 1lmrA9 GLY 9 HA3 -0.01 -0.00 0.22 -0.51 4.01 3.71 1lmrA9 SER 10 H -0.02 0.20 0.14 -0.55 8.46 8.24 1lmrA9 SER 10 HA -0.02 0.08 0.59 -0.75 4.49 4.39 1lmrA9 SER 10 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.97 1lmrA9 SER 10 HB3 -0.03 0.03 0.07 -0.04 3.93 3.97 1lmrA9 LYS 11 H -0.03 0.04 0.18 -0.55 8.42 8.07 1lmrA9 LYS 11 HA -0.03 0.41 0.43 -0.75 4.32 4.37 1lmrA9 LYS 11 HB2 -0.04 -0.19 0.13 -0.04 1.87 1.73 1lmrA9 LYS 11 HB3 -0.02 0.12 0.19 -0.04 1.79 2.03 1lmrA9 LYS 11 HG2 -0.02 0.02 0.13 -0.04 1.46 1.54 1lmrA9 LYS 11 HG3 -0.04 -0.02 -0.08 -0.04 1.46 1.28 1lmrA9 LYS 11 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.64 1lmrA9 LYS 11 HD3 -0.02 0.05 0.04 -0.04 1.68 1.71 1lmrA9 LYS 11 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1lmrA9 LYS 11 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1lmrA9 CYS 12 H -0.07 0.14 -0.31 -0.55 8.50 7.71 1lmrA9 CYS 12 HA -0.11 0.24 0.58 -0.75 4.58 4.54 1lmrA9 CYS 12 HB2 -0.11 -0.10 -0.13 -0.04 2.97 2.59 1lmrA9 CYS 12 HB3 -0.15 -0.00 0.01 -0.04 2.97 2.79 1lmrA9 LEU 13 H -0.11 0.01 -0.04 -0.55 8.37 7.69 1lmrA9 LEU 13 HA -0.26 0.21 0.48 -0.75 4.35 4.03 1lmrA9 LEU 13 HB2 -0.05 0.01 0.17 -0.04 1.64 1.73 1lmrA9 LEU 13 HB3 -0.06 -0.14 0.20 -0.04 1.64 1.60 1lmrA9 LEU 13 HG 0.03 0.01 0.10 -0.04 1.64 1.74 1lmrA9 LEU 13 HD13 0.13 0.03 0.09 -0.04 0.93 1.14 1lmrA9 LEU 13 HD23 0.05 0.02 0.06 -0.04 0.89 0.99 1lmrA9 GLY 14 H -0.09 0.12 0.12 -0.55 8.43 8.02 1lmrA9 GLY 14 HA2 -0.25 0.10 0.30 -0.51 4.01 3.66 1lmrA9 GLY 14 HA3 -0.05 -0.01 0.29 -0.51 4.01 3.72 1lmrA9 GLU 15 H -0.11 -0.13 -0.74 -0.55 8.60 7.07 1lmrA9 GLU 15 HA -0.05 -0.06 0.26 -0.75 4.29 3.68 1lmrA9 GLU 15 HB2 -0.09 -0.08 -0.15 -0.04 2.09 1.74 1lmrA9 GLU 15 HB3 -0.07 0.07 -0.17 -0.04 1.99 1.79 1lmrA9 GLU 15 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.26 1lmrA9 GLU 15 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.20 1lmrA9 ASN 16 H -0.04 0.06 0.13 -0.55 8.53 8.14 1lmrA9 ASN 16 HA -0.05 0.21 0.52 -0.75 4.76 4.68 1lmrA9 ASN 16 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.85 1lmrA9 ASN 16 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.83 1lmrA9 ASN 16 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 1lmrA9 ASN 16 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.66 1lmrA9 LYS 17 H -0.05 -0.07 -0.48 -0.55 8.42 7.28 1lmrA9 LYS 17 HA -0.03 0.03 0.43 -0.75 4.32 4.00 1lmrA9 LYS 17 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1lmrA9 LYS 17 HB3 -0.03 0.12 -0.10 -0.04 1.79 1.74 1lmrA9 LYS 17 HG2 -0.03 -0.10 -0.04 -0.04 1.46 1.25 1lmrA9 LYS 17 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1lmrA9 LYS 17 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 1lmrA9 LYS 17 HD3 -0.02 0.09 -0.07 -0.04 1.68 1.64 1lmrA9 LYS 17 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1lmrA9 LYS 17 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1lmrA9 GLN 18 H -0.03 0.15 0.25 -0.55 8.47 8.30 1lmrA9 GLN 18 HA -0.04 0.08 0.52 -0.75 4.36 4.17 1lmrA9 GLN 18 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.14 1lmrA9 GLN 18 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1lmrA9 GLN 18 HG2 -0.02 -0.10 0.15 -0.04 2.40 2.39 1lmrA9 GLN 18 HG3 -0.02 0.09 -0.07 -0.04 2.39 2.36 1lmrA9 GLN 18 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 1lmrA9 GLN 18 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1lmrA9 CYS 19 H -0.03 0.07 0.05 -0.55 8.50 8.04 1lmrA9 CYS 19 HA -0.02 0.01 0.34 -0.75 4.58 4.15 1lmrA9 CYS 19 HB2 -0.02 0.04 -0.12 -0.04 2.97 2.83 1lmrA9 CYS 19 HB3 -0.02 -0.09 0.11 -0.04 2.97 2.93 1lmrA9 CYS 20 H -0.02 -0.01 0.10 -0.55 8.50 8.02 1lmrA9 CYS 20 HA -0.01 0.14 0.43 -0.75 4.58 4.38 1lmrA9 CYS 20 HB2 -0.01 -0.06 0.07 -0.04 2.97 2.94 1lmrA9 CYS 20 HB3 -0.01 0.12 -0.03 -0.04 2.97 3.01 1lmrA9 LYS 21 H -0.01 0.12 0.13 -0.55 8.42 8.10 1lmrA9 LYS 21 HA -0.01 0.10 0.52 -0.75 4.32 4.18 1lmrA9 LYS 21 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1lmrA9 LYS 21 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 1lmrA9 LYS 21 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1lmrA9 LYS 21 HG3 -0.00 0.03 -0.15 -0.04 1.46 1.29 1lmrA9 LYS 21 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 1lmrA9 LYS 21 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1lmrA9 LYS 21 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1lmrA9 LYS 21 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1lmrA9 GLY 22 H -0.01 0.25 0.21 -0.55 8.43 8.35 1lmrA9 GLY 22 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1lmrA9 GLY 22 HA3 -0.00 0.18 0.86 -0.51 4.01 4.53 1lmrA9 THR 23 H -0.01 0.31 -0.29 -0.55 8.28 7.74 1lmrA9 THR 23 HA -0.01 0.03 0.68 -0.75 4.39 4.34 1lmrA9 THR 23 HB -0.02 0.05 -0.09 -0.04 4.32 4.22 1lmrA9 THR 23 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1lmrA9 THR 24 H -0.02 0.59 0.30 -0.55 8.28 8.60 1lmrA9 THR 24 HA -0.02 0.10 0.89 -0.75 4.39 4.61 1lmrA9 THR 24 HB -0.01 0.00 0.03 -0.04 4.32 4.30 1lmrA9 THR 24 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 1lmrA9 CYS 25 H -0.04 0.16 0.16 -0.55 8.50 8.23 1lmrA9 CYS 25 HA -0.07 0.06 0.70 -0.75 4.58 4.52 1lmrA9 CYS 25 HB2 -0.07 -0.04 0.12 -0.04 2.97 2.93 1lmrA9 CYS 25 HB3 -0.12 0.14 -0.11 -0.04 2.97 2.85 1lmrA9 MET 26 H -0.11 0.23 -0.06 -0.55 8.47 7.98 1lmrA9 MET 26 HA -0.23 0.14 0.90 -0.75 4.52 4.58 1lmrA9 MET 26 HB2 -0.15 0.28 0.05 -0.04 2.15 2.29 1lmrA9 MET 26 HB3 -0.22 -0.21 0.04 -0.04 2.03 1.61 1lmrA9 MET 26 HG2 -0.26 0.09 -0.01 -0.04 2.63 2.41 1lmrA9 MET 26 HG3 -1.24 -0.31 0.02 -0.04 2.56 0.98 1lmrA9 MET 26 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 1lmrA9 PHE 27 H -0.14 0.18 0.14 -0.55 8.34 7.97 1lmrA9 PHE 27 HA -0.09 0.33 0.48 -0.75 4.62 4.59 1lmrA9 PHE 27 HB2 -0.06 0.05 0.13 -0.04 3.15 3.23 1lmrA9 PHE 27 HB3 0.01 -0.05 0.08 -0.04 3.06 3.05 1lmrA9 PHE 27 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 1lmrA9 PHE 27 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 1lmrA9 PHE 27 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1lmrA9 TYR 28 H -0.25 0.07 0.07 -0.55 8.29 7.63 1lmrA9 TYR 28 HA 0.10 0.15 0.44 -0.75 4.56 4.49 1lmrA9 TYR 28 HB2 0.03 0.07 -0.02 -0.04 3.06 3.10 1lmrA9 TYR 28 HB3 0.02 0.02 0.09 -0.04 2.98 3.07 1lmrA9 TYR 28 HD2 0.03 0.07 -0.05 -0.04 7.15 7.17 1lmrA9 TYR 28 HE2 0.03 0.05 0.01 -0.04 6.85 6.91 1lmrA9 ALA 29 H -0.59 -0.03 -0.22 -0.55 8.40 7.02 1lmrA9 ALA 29 HA 0.12 0.13 0.38 -0.75 4.34 4.22 1lmrA9 ALA 29 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1lmrA9 ASN 30 H -0.08 -0.02 -0.88 -0.55 8.53 7.01 1lmrA9 ASN 30 HA -0.06 0.09 0.18 -0.75 4.76 4.22 1lmrA9 ASN 30 HB2 0.03 0.11 -0.13 -0.04 2.88 2.85 1lmrA9 ASN 30 HB3 0.01 0.24 -0.01 -0.04 2.79 2.99 1lmrA9 ASN 30 HD21 0.01 0.11 0.10 -0.04 7.03 7.21 1lmrA9 ASN 30 HD22 -0.00 -0.07 0.11 -0.04 7.74 7.73 1lmrA9 ARG 31 H -0.09 0.21 -0.08 -0.55 8.46 7.95 1lmrA9 ARG 31 HA -0.04 0.13 0.50 -0.75 4.34 4.18 1lmrA9 ARG 31 HB2 -0.02 0.13 -0.58 -0.04 1.90 1.39 1lmrA9 ARG 31 HB3 -0.02 -0.02 -0.18 -0.04 1.80 1.53 1lmrA9 ARG 31 HG2 -0.01 -0.07 -0.15 -0.04 1.67 1.40 1lmrA9 ARG 31 HG3 -0.02 0.14 -0.20 -0.04 1.67 1.55 1lmrA9 ARG 31 HD2 -0.02 -0.15 -0.35 -0.04 3.22 2.66 1lmrA9 ARG 31 HD3 -0.01 0.06 -0.00 -0.04 3.22 3.23 1lmrA9 CYS 32 H -0.04 0.59 0.09 -0.55 8.50 8.59 1lmrA9 CYS 32 HA -0.05 -0.05 0.50 -0.75 4.58 4.22 1lmrA9 CYS 32 HB2 -0.04 0.05 0.04 -0.04 2.97 2.98 1lmrA9 CYS 32 HB3 -0.03 0.01 -0.09 -0.04 2.97 2.82 1lmrA9 VAL 33 H -0.03 0.74 0.39 -0.55 8.24 8.79 1lmrA9 VAL 33 HA -0.01 0.07 0.65 -0.75 4.13 4.09 1lmrA9 VAL 33 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 1lmrA9 VAL 33 HG13 0.01 -0.03 0.02 -0.04 0.97 0.93 1lmrA9 VAL 33 HG23 -0.02 0.07 -0.27 -0.04 0.95 0.69 1lmrA9 GLY 34 H -0.00 0.30 0.21 -0.55 8.43 8.39 1lmrA9 GLY 34 HA2 0.00 0.09 0.32 -0.51 4.01 3.92 1lmrA9 GLY 34 HA3 -0.00 0.05 0.70 -0.51 4.01 4.24 1lmrA9 VAL 35 H -0.00 0.30 0.03 -0.55 8.24 8.02 1lmrA9 VAL 35 HA 0.00 0.11 0.23 -0.75 4.13 3.71 1lmrA9 VAL 35 HB -0.00 0.03 0.08 -0.04 2.12 2.19 1lmrA9 VAL 35 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1lmrA9 VAL 35 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95