============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 17 0.900 5.552 -3.329 1.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA43 VAL 171 H 0.04 0.17 0.01 -0.55 8.24 7.91 1brvA43 VAL 171 HA -0.03 0.01 0.15 -0.75 4.13 3.51 1brvA43 VAL 171 HB -0.14 0.01 -0.29 -0.04 2.12 1.66 1brvA43 VAL 171 HG13 -0.06 0.00 -0.11 -0.04 0.97 0.76 1brvA43 VAL 171 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 1brvA43 PRO 172 HA -0.03 0.15 0.82 -0.51 4.44 4.87 1brvA43 PRO 172 HB2 0.01 -0.08 0.07 -0.04 2.28 2.24 1brvA43 PRO 172 HB3 0.04 0.07 0.10 -0.04 2.02 2.18 1brvA43 PRO 172 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1brvA43 PRO 172 HG3 0.06 0.09 -0.01 -0.04 2.03 2.13 1brvA43 PRO 172 HD2 -0.00 0.09 0.15 -0.04 3.68 3.87 1brvA43 PRO 172 HD3 0.02 0.19 0.10 -0.04 3.65 3.93 1brvA43 CYS 173 H -0.06 0.35 0.15 -0.55 8.50 8.39 1brvA43 CYS 173 HA -0.04 0.04 0.35 -0.75 4.58 4.18 1brvA43 CYS 173 HB2 -0.04 0.15 0.05 -0.04 2.97 3.09 1brvA43 CYS 173 HB3 -0.02 0.01 0.00 -0.04 2.97 2.93 1brvA43 SER 174 H -0.01 0.12 -0.16 -0.55 8.46 7.86 1brvA43 SER 174 HA -0.00 0.09 0.49 -0.75 4.49 4.31 1brvA43 SER 174 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1brvA43 SER 174 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1brvA43 THR 175 H -0.01 0.29 -0.56 -0.55 8.28 7.45 1brvA43 THR 175 HA -0.00 0.18 0.75 -0.75 4.39 4.56 1brvA43 THR 175 HB -0.00 0.01 0.10 -0.04 4.32 4.38 1brvA43 THR 175 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1brvA43 CYS 176 H -0.01 0.26 -0.07 -0.55 8.50 8.13 1brvA43 CYS 176 HA -0.01 0.12 0.57 -0.75 4.58 4.50 1brvA43 CYS 176 HB2 -0.02 0.11 0.03 -0.04 2.97 3.05 1brvA43 CYS 176 HB3 -0.02 -0.13 -0.01 -0.04 2.97 2.77 1brvA43 GLU 177 H -0.01 0.17 -0.21 -0.55 8.60 8.00 1brvA43 GLU 177 HA -0.01 0.08 0.22 -0.75 4.29 3.83 1brvA43 GLU 177 HB2 -0.00 0.09 -0.40 -0.04 2.09 1.73 1brvA43 GLU 177 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 1brvA43 GLU 177 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1brvA43 GLU 177 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1brvA43 GLY 178 H -0.01 -0.01 -0.27 -0.55 8.43 7.59 1brvA43 GLY 178 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 1brvA43 GLY 178 HA3 -0.01 0.18 0.65 -0.51 4.01 4.32 1brvA43 ASN 179 H -0.01 0.06 -0.34 -0.55 8.53 7.70 1brvA43 ASN 179 HA -0.01 0.13 0.76 -0.75 4.76 4.90 1brvA43 ASN 179 HB2 -0.01 0.30 0.13 -0.04 2.88 3.26 1brvA43 ASN 179 HB3 -0.01 -0.21 0.24 -0.04 2.79 2.77 1brvA43 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1brvA43 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1brvA43 LEU 180 H -0.01 0.38 0.13 -0.55 8.37 8.32 1brvA43 LEU 180 HA -0.01 0.08 0.06 -0.75 4.35 3.73 1brvA43 LEU 180 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1brvA43 LEU 180 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 1brvA43 LEU 180 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1brvA43 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA43 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1brvA43 ALA 181 H -0.01 0.06 -0.33 -0.55 8.40 7.58 1brvA43 ALA 181 HA -0.01 0.17 0.60 -0.75 4.34 4.34 1brvA43 ALA 181 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1brvA43 CYS 182 H -0.01 0.10 -0.15 -0.55 8.50 7.88 1brvA43 CYS 182 HA -0.02 0.07 0.45 -0.75 4.58 4.32 1brvA43 CYS 182 HB2 -0.01 0.01 0.14 -0.04 2.97 3.06 1brvA43 CYS 182 HB3 -0.02 0.05 0.19 -0.04 2.97 3.16 1brvA43 LEU 183 H -0.02 0.56 -0.09 -0.55 8.37 8.27 1brvA43 LEU 183 HA -0.04 -0.02 0.37 -0.75 4.35 3.90 1brvA43 LEU 183 HB2 -0.02 0.05 -0.09 -0.04 1.64 1.54 1brvA43 LEU 183 HB3 -0.02 0.05 -0.11 -0.04 1.64 1.52 1brvA43 LEU 183 HG -0.02 -0.02 -0.11 -0.04 1.64 1.46 1brvA43 LEU 183 HD13 -0.01 -0.01 -0.34 -0.04 0.93 0.53 1brvA43 LEU 183 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1brvA43 SER 184 H -0.02 0.09 -0.64 -0.55 8.46 7.34 1brvA43 SER 184 HA -0.02 0.07 0.64 -0.75 4.49 4.42 1brvA43 SER 184 HB2 -0.01 0.08 0.16 -0.04 3.95 4.14 1brvA43 SER 184 HB3 -0.02 0.05 0.16 -0.04 3.93 4.08 1brvA43 LEU 185 H -0.04 0.23 -0.15 -0.55 8.37 7.86 1brvA43 LEU 185 HA -0.03 0.08 0.70 -0.75 4.35 4.35 1brvA43 LEU 185 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.61 1brvA43 LEU 185 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.58 1brvA43 LEU 185 HG -0.02 0.25 0.09 -0.04 1.64 1.92 1brvA43 LEU 185 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1brvA43 LEU 185 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1brvA43 CYS 186 H -0.11 0.24 -0.05 -0.55 8.50 8.04 1brvA43 CYS 186 HA -0.40 0.11 0.44 -0.75 4.58 3.98 1brvA43 CYS 186 HB2 -0.18 -0.19 -0.09 -0.04 2.97 2.47 1brvA43 CYS 186 HB3 -0.11 0.06 -0.13 -0.04 2.97 2.75 1brvA43 HIS 187 H -1.00 0.36 0.27 -0.55 8.41 7.49 1brvA43 HIS 187 HA 0.00 0.17 0.67 -0.75 4.63 4.72 1brvA43 HIS 187 HB2 0.00 -0.10 0.14 -0.04 3.26 3.26 1brvA43 HIS 187 HB3 0.00 0.04 0.04 -0.04 3.20 3.24 1brvA43 HIS 187 HD2 0.00 -0.09 0.01 -0.04 6.97 6.85 1brvA43 HIS 187 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 1brvA43 ILE 188 H 0.02 0.29 0.10 -0.55 8.25 8.11 1brvA43 ILE 188 HA 0.00 0.03 0.58 -0.75 4.18 4.04 1brvA43 ILE 188 HB 0.00 0.04 0.18 -0.04 1.89 2.07 1brvA43 ILE 188 HG12 -0.02 -0.06 -0.10 -0.04 1.49 1.27 1brvA43 ILE 188 HG13 -0.03 0.10 -0.20 -0.04 1.21 1.04 1brvA43 ILE 188 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1brvA43 ILE 188 HD13 -0.01 0.03 0.00 -0.04 0.88 0.87 1brvA43 GLU 189 H 0.03 0.27 0.03 -0.55 8.60 8.38 1brvA43 GLU 189 HA 0.03 0.15 0.28 -0.75 4.29 4.00 1brvA43 GLU 189 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 1brvA43 GLU 189 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 1brvA43 GLU 189 HG2 0.02 -0.03 0.11 -0.04 2.34 2.40 1brvA43 GLU 189 HG3 0.02 0.02 0.05 -0.04 2.34 2.38