============================================================================= 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 -6.881 -1.824 9.059 -99.200 -91.000 TYR 28 0.840 -2.469 5.194 10.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lmrA4 ALA 1 HA 0.00 -0.00 0.14 -0.75 4.34 3.72 1lmrA4 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1lmrA4 ASP 2 H 0.00 0.28 0.10 -0.55 8.40 8.24 1lmrA4 ASP 2 HA -0.00 0.01 0.35 -0.75 4.63 4.24 1lmrA4 ASP 2 HB2 -0.00 -0.07 -0.12 -0.04 2.71 2.48 1lmrA4 ASP 2 HB3 -0.00 0.16 0.13 -0.04 2.70 2.95 1lmrA4 ASP 3 H 0.00 0.00 -0.27 -0.55 8.40 7.58 1lmrA4 ASP 3 HA -0.00 0.09 0.41 -0.75 4.63 4.38 1lmrA4 ASP 3 HB2 0.00 0.00 0.02 -0.04 2.71 2.69 1lmrA4 ASP 3 HB3 -0.00 0.09 0.03 -0.04 2.70 2.78 1lmrA4 ASP 4 H -0.00 0.00 0.09 -0.55 8.40 7.94 1lmrA4 ASP 4 HA -0.00 0.10 0.38 -0.75 4.63 4.35 1lmrA4 ASP 4 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.80 1lmrA4 ASP 4 HB3 -0.00 0.10 0.15 -0.04 2.70 2.90 1lmrA4 CYS 5 H -0.00 0.13 0.13 -0.55 8.50 8.21 1lmrA4 CYS 5 HA -0.00 0.36 0.58 -0.75 4.58 4.76 1lmrA4 CYS 5 HB2 -0.00 0.01 -0.06 -0.04 2.97 2.88 1lmrA4 CYS 5 HB3 -0.00 -0.35 0.14 -0.04 2.97 2.71 1lmrA4 LEU 6 H -0.00 0.01 0.02 -0.55 8.37 7.85 1lmrA4 LEU 6 HA -0.00 0.14 0.61 -0.75 4.35 4.34 1lmrA4 LEU 6 HB2 -0.01 -0.09 -0.20 -0.04 1.64 1.30 1lmrA4 LEU 6 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1lmrA4 LEU 6 HG -0.01 0.03 0.16 -0.04 1.64 1.78 1lmrA4 LEU 6 HD13 -0.00 -0.06 -0.36 -0.04 0.93 0.46 1lmrA4 LEU 6 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1lmrA4 PRO 7 HA -0.00 0.07 0.32 -0.51 4.44 4.32 1lmrA4 PRO 7 HB2 -0.00 0.08 -0.08 -0.04 2.28 2.24 1lmrA4 PRO 7 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1lmrA4 PRO 7 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 1lmrA4 PRO 7 HG3 -0.00 0.08 0.00 -0.04 2.03 2.07 1lmrA4 PRO 7 HD2 -0.00 0.14 0.15 -0.04 3.68 3.92 1lmrA4 PRO 7 HD3 -0.00 0.12 0.02 -0.04 3.65 3.74 1lmrA4 ARG 8 H -0.00 0.12 0.05 -0.55 8.46 8.07 1lmrA4 ARG 8 HA -0.00 0.39 0.39 -0.75 4.34 4.37 1lmrA4 ARG 8 HB2 0.00 0.05 0.18 -0.04 1.90 2.09 1lmrA4 ARG 8 HB3 0.00 -0.09 0.15 -0.04 1.80 1.83 1lmrA4 ARG 8 HG2 0.00 -0.01 0.12 -0.04 1.67 1.74 1lmrA4 ARG 8 HG3 0.00 -0.02 0.14 -0.04 1.67 1.75 1lmrA4 ARG 8 HD2 0.00 0.03 0.10 -0.04 3.22 3.32 1lmrA4 ARG 8 HD3 0.00 0.01 0.09 -0.04 3.22 3.29 1lmrA4 GLY 9 H -0.01 0.48 0.32 -0.55 8.43 8.67 1lmrA4 GLY 9 HA2 -0.00 0.08 0.44 -0.51 4.01 4.02 1lmrA4 GLY 9 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.70 1lmrA4 SER 10 H -0.01 0.23 0.15 -0.55 8.46 8.28 1lmrA4 SER 10 HA -0.01 0.09 0.74 -0.75 4.49 4.56 1lmrA4 SER 10 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1lmrA4 SER 10 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 1lmrA4 LYS 11 H -0.02 0.07 0.22 -0.55 8.42 8.14 1lmrA4 LYS 11 HA -0.03 0.28 0.59 -0.75 4.32 4.41 1lmrA4 LYS 11 HB2 -0.03 -0.09 0.15 -0.04 1.87 1.87 1lmrA4 LYS 11 HB3 -0.04 -0.17 0.15 -0.04 1.79 1.69 1lmrA4 LYS 11 HG2 -0.03 0.24 0.23 -0.04 1.46 1.86 1lmrA4 LYS 11 HG3 -0.02 -0.01 0.14 -0.04 1.46 1.53 1lmrA4 LYS 11 HD2 -0.02 -0.07 0.11 -0.04 1.69 1.66 1lmrA4 LYS 11 HD3 -0.03 -0.04 0.09 -0.04 1.68 1.66 1lmrA4 LYS 11 HE2 -0.02 0.06 0.07 -0.04 2.99 3.06 1lmrA4 LYS 11 HE3 -0.01 0.02 0.08 -0.04 2.99 3.04 1lmrA4 CYS 12 H -0.05 0.19 -0.29 -0.55 8.50 7.80 1lmrA4 CYS 12 HA -0.03 -0.00 0.32 -0.75 4.58 4.12 1lmrA4 CYS 12 HB2 -0.01 0.07 0.02 -0.04 2.97 3.01 1lmrA4 CYS 12 HB3 -0.02 0.21 -0.26 -0.04 2.97 2.86 1lmrA4 LEU 13 H -0.08 0.09 0.07 -0.55 8.37 7.90 1lmrA4 LEU 13 HA -0.23 0.20 0.55 -0.75 4.35 4.11 1lmrA4 LEU 13 HB2 -0.19 0.05 0.19 -0.04 1.64 1.65 1lmrA4 LEU 13 HB3 -0.16 -0.17 0.23 -0.04 1.64 1.50 1lmrA4 LEU 13 HG -0.32 0.02 0.05 -0.04 1.64 1.35 1lmrA4 LEU 13 HD13 -0.31 -0.04 -0.20 -0.04 0.93 0.34 1lmrA4 LEU 13 HD23 -1.17 0.02 0.09 -0.04 0.89 -0.22 1lmrA4 GLY 14 H -0.09 0.04 0.08 -0.55 8.43 7.90 1lmrA4 GLY 14 HA2 0.03 0.20 0.54 -0.51 4.01 4.27 1lmrA4 GLY 14 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.73 1lmrA4 GLU 15 H -0.02 -0.14 -0.36 -0.55 8.60 7.53 1lmrA4 GLU 15 HA 0.00 -0.06 0.30 -0.75 4.29 3.78 1lmrA4 GLU 15 HB2 -0.01 -0.15 -0.07 -0.04 2.09 1.82 1lmrA4 GLU 15 HB3 -0.00 0.10 -0.14 -0.04 1.99 1.91 1lmrA4 GLU 15 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1lmrA4 GLU 15 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 1lmrA4 ASN 16 H 0.01 0.04 0.16 -0.55 8.53 8.19 1lmrA4 ASN 16 HA 0.02 0.23 0.63 -0.75 4.76 4.88 1lmrA4 ASN 16 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 1lmrA4 ASN 16 HB3 0.01 -0.04 0.01 -0.04 2.79 2.72 1lmrA4 ASN 16 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1lmrA4 ASN 16 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1lmrA4 LYS 17 H 0.01 -0.13 -0.30 -0.55 8.42 7.44 1lmrA4 LYS 17 HA 0.00 0.08 0.38 -0.75 4.32 4.04 1lmrA4 LYS 17 HB2 0.00 -0.09 0.01 -0.04 1.87 1.75 1lmrA4 LYS 17 HB3 -0.00 0.04 -0.22 -0.04 1.79 1.57 1lmrA4 LYS 17 HG2 -0.00 0.06 -0.16 -0.04 1.46 1.32 1lmrA4 LYS 17 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 1lmrA4 LYS 17 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1lmrA4 LYS 17 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1lmrA4 LYS 17 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1lmrA4 LYS 17 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1lmrA4 GLN 18 H 0.00 0.14 0.07 -0.55 8.47 8.13 1lmrA4 GLN 18 HA 0.00 0.14 0.88 -0.75 4.36 4.63 1lmrA4 GLN 18 HB2 0.00 0.10 -0.01 -0.04 2.15 2.19 1lmrA4 GLN 18 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 1lmrA4 GLN 18 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1lmrA4 GLN 18 HG3 0.00 -0.12 0.08 -0.04 2.39 2.31 1lmrA4 GLN 18 HE21 -0.00 0.04 -0.09 -0.04 6.97 6.89 1lmrA4 GLN 18 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.55 1lmrA4 CYS 19 H -0.00 0.09 0.02 -0.55 8.50 8.06 1lmrA4 CYS 19 HA -0.00 -0.07 0.37 -0.75 4.58 4.13 1lmrA4 CYS 19 HB2 -0.00 0.05 -0.10 -0.04 2.97 2.88 1lmrA4 CYS 19 HB3 -0.00 -0.12 0.06 -0.04 2.97 2.87 1lmrA4 CYS 20 H -0.00 -0.09 0.08 -0.55 8.50 7.94 1lmrA4 CYS 20 HA -0.00 0.24 0.40 -0.75 4.58 4.47 1lmrA4 CYS 20 HB2 -0.00 -0.09 0.03 -0.04 2.97 2.87 1lmrA4 CYS 20 HB3 -0.00 0.11 -0.02 -0.04 2.97 3.02 1lmrA4 LYS 21 H -0.00 0.13 0.12 -0.55 8.42 8.11 1lmrA4 LYS 21 HA 0.00 0.09 0.51 -0.75 4.32 4.17 1lmrA4 LYS 21 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1lmrA4 LYS 21 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 1lmrA4 LYS 21 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1lmrA4 LYS 21 HG3 0.00 0.03 0.05 -0.04 1.46 1.49 1lmrA4 LYS 21 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1lmrA4 LYS 21 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1lmrA4 LYS 21 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1lmrA4 LYS 21 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1lmrA4 GLY 22 H 0.00 0.25 0.21 -0.55 8.43 8.34 1lmrA4 GLY 22 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 1lmrA4 GLY 22 HA3 0.00 0.19 0.85 -0.51 4.01 4.54 1lmrA4 THR 23 H 0.00 0.32 -0.31 -0.55 8.28 7.74 1lmrA4 THR 23 HA 0.00 0.05 0.66 -0.75 4.39 4.35 1lmrA4 THR 23 HB -0.00 -0.02 -0.12 -0.04 4.32 4.14 1lmrA4 THR 23 HG23 -0.00 -0.01 -0.30 -0.04 1.22 0.87 1lmrA4 THR 24 H -0.00 0.56 0.27 -0.55 8.28 8.56 1lmrA4 THR 24 HA -0.00 0.09 0.77 -0.75 4.39 4.50 1lmrA4 THR 24 HB -0.00 -0.01 0.01 -0.04 4.32 4.27 1lmrA4 THR 24 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21 1lmrA4 CYS 25 H -0.01 0.18 0.15 -0.55 8.50 8.27 1lmrA4 CYS 25 HA -0.02 0.06 0.69 -0.75 4.58 4.56 1lmrA4 CYS 25 HB2 0.00 -0.01 0.11 -0.04 2.97 3.03 1lmrA4 CYS 25 HB3 0.00 0.16 -0.12 -0.04 2.97 2.97 1lmrA4 MET 26 H -0.07 0.34 0.06 -0.55 8.47 8.26 1lmrA4 MET 26 HA -0.18 0.18 0.90 -0.75 4.52 4.66 1lmrA4 MET 26 HB2 -0.14 0.20 0.04 -0.04 2.15 2.21 1lmrA4 MET 26 HB3 -0.24 -0.18 0.03 -0.04 2.03 1.59 1lmrA4 MET 26 HG2 -0.37 0.07 0.01 -0.04 2.63 2.30 1lmrA4 MET 26 HG3 -1.54 -0.25 0.07 -0.04 2.56 0.80 1lmrA4 MET 26 HE3 0.04 0.02 -0.07 -0.04 2.10 2.05 1lmrA4 PHE 27 H -0.17 0.18 0.17 -0.55 8.34 7.97 1lmrA4 PHE 27 HA -0.10 0.23 0.55 -0.75 4.62 4.55 1lmrA4 PHE 27 HB2 -0.10 0.05 0.16 -0.04 3.15 3.22 1lmrA4 PHE 27 HB3 -0.04 -0.04 0.10 -0.04 3.06 3.03 1lmrA4 PHE 27 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 1lmrA4 PHE 27 HE2 -0.00 0.06 -0.02 -0.04 7.38 7.38 1lmrA4 PHE 27 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 1lmrA4 TYR 28 H -0.35 0.07 0.09 -0.55 8.29 7.55 1lmrA4 TYR 28 HA 0.01 0.15 0.45 -0.75 4.56 4.42 1lmrA4 TYR 28 HB2 0.03 0.07 -0.01 -0.04 3.06 3.12 1lmrA4 TYR 28 HB3 0.08 0.03 0.09 -0.04 2.98 3.13 1lmrA4 TYR 28 HD2 0.05 0.08 -0.08 -0.04 7.15 7.16 1lmrA4 TYR 28 HE2 0.03 0.05 0.01 -0.04 6.85 6.90 1lmrA4 ALA 29 H -0.46 -0.05 -0.26 -0.55 8.40 7.08 1lmrA4 ALA 29 HA 0.13 0.13 0.38 -0.75 4.34 4.23 1lmrA4 ALA 29 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.35 1lmrA4 ASN 30 H -0.13 0.03 -0.74 -0.55 8.53 7.15 1lmrA4 ASN 30 HA -0.12 0.08 0.24 -0.75 4.76 4.20 1lmrA4 ASN 30 HB2 -0.10 0.11 -0.12 -0.04 2.88 2.74 1lmrA4 ASN 30 HB3 -0.04 0.24 0.02 -0.04 2.79 2.96 1lmrA4 ASN 30 HD21 -0.05 0.10 0.06 -0.04 7.03 7.09 1lmrA4 ASN 30 HD22 -0.06 -0.08 0.09 -0.04 7.74 7.65 1lmrA4 ARG 31 H -0.07 0.22 -0.10 -0.55 8.46 7.95 1lmrA4 ARG 31 HA -0.03 0.02 0.44 -0.75 4.34 4.01 1lmrA4 ARG 31 HB2 -0.01 0.05 -0.20 -0.04 1.90 1.70 1lmrA4 ARG 31 HB3 -0.02 0.16 -0.13 -0.04 1.80 1.77 1lmrA4 ARG 31 HG2 -0.02 -0.23 -0.60 -0.04 1.67 0.78 1lmrA4 ARG 31 HG3 -0.00 0.01 -0.27 -0.04 1.67 1.36 1lmrA4 ARG 31 HD2 -0.00 0.21 -0.18 -0.04 3.22 3.21 1lmrA4 ARG 31 HD3 0.01 -0.10 -0.12 -0.04 3.22 2.98 1lmrA4 CYS 32 H -0.02 0.46 0.11 -0.55 8.50 8.50 1lmrA4 CYS 32 HA -0.02 0.01 0.48 -0.75 4.58 4.30 1lmrA4 CYS 32 HB2 -0.01 -0.03 0.04 -0.04 2.97 2.93 1lmrA4 CYS 32 HB3 -0.01 0.12 -0.15 -0.04 2.97 2.88 1lmrA4 VAL 33 H -0.01 0.62 0.32 -0.55 8.24 8.62 1lmrA4 VAL 33 HA 0.00 0.04 0.64 -0.75 4.13 4.05 1lmrA4 VAL 33 HB 0.00 0.00 0.02 -0.04 2.12 2.11 1lmrA4 VAL 33 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1lmrA4 VAL 33 HG23 0.00 0.06 -0.31 -0.04 0.95 0.66 1lmrA4 GLY 34 H 0.00 0.25 0.21 -0.55 8.43 8.35 1lmrA4 GLY 34 HA2 0.01 0.07 0.32 -0.51 4.01 3.89 1lmrA4 GLY 34 HA3 0.00 0.12 0.70 -0.51 4.01 4.32 1lmrA4 VAL 35 H 0.00 0.33 0.00 -0.55 8.24 8.03 1lmrA4 VAL 35 HA 0.00 0.11 0.24 -0.75 4.13 3.73 1lmrA4 VAL 35 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1lmrA4 VAL 35 HG13 0.00 0.01 0.04 -0.04 0.97 0.97 1lmrA4 VAL 35 HG23 0.00 0.04 0.06 -0.04 0.95 1.01