============================================================================= 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 5.210 -2.348 -3.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA9 VAL 171 H 0.00 0.12 -0.03 -0.55 8.24 7.78 1brvA9 VAL 171 HA -0.03 0.02 -0.12 -0.75 4.13 3.24 1brvA9 VAL 171 HB 0.05 0.08 0.03 -0.04 2.12 2.24 1brvA9 VAL 171 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.92 1brvA9 VAL 171 HG23 0.14 -0.01 0.09 -0.04 0.95 1.13 1brvA9 PRO 172 HA -0.00 0.18 0.65 -0.51 4.44 4.76 1brvA9 PRO 172 HB2 -0.00 -0.03 0.09 -0.04 2.28 2.29 1brvA9 PRO 172 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 1brvA9 PRO 172 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 1brvA9 PRO 172 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1brvA9 PRO 172 HD2 -0.01 0.11 0.08 -0.04 3.68 3.81 1brvA9 PRO 172 HD3 0.00 0.14 0.11 -0.04 3.65 3.85 1brvA9 CYS 173 H -0.03 0.27 -0.03 -0.55 8.50 8.15 1brvA9 CYS 173 HA -0.04 0.05 0.29 -0.75 4.58 4.12 1brvA9 CYS 173 HB2 -0.04 -0.04 -0.18 -0.04 2.97 2.67 1brvA9 CYS 173 HB3 -0.03 -0.06 -0.05 -0.04 2.97 2.80 1brvA9 SER 174 H -0.01 0.38 -0.35 -0.55 8.46 7.92 1brvA9 SER 174 HA -0.01 0.05 0.50 -0.75 4.49 4.28 1brvA9 SER 174 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 1brvA9 SER 174 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.89 1brvA9 THR 175 H -0.01 0.40 -0.34 -0.55 8.28 7.78 1brvA9 THR 175 HA -0.01 0.14 0.63 -0.75 4.39 4.40 1brvA9 THR 175 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 1brvA9 THR 175 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 1brvA9 CYS 176 H -0.02 0.18 -0.17 -0.55 8.50 7.95 1brvA9 CYS 176 HA -0.01 0.10 0.57 -0.75 4.58 4.48 1brvA9 CYS 176 HB2 -0.02 0.09 -0.00 -0.04 2.97 2.99 1brvA9 CYS 176 HB3 -0.02 -0.13 -0.07 -0.04 2.97 2.70 1brvA9 GLU 177 H -0.01 0.37 -0.04 -0.55 8.60 8.36 1brvA9 GLU 177 HA -0.01 0.05 0.25 -0.75 4.29 3.83 1brvA9 GLU 177 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1brvA9 GLU 177 HB3 -0.01 0.17 -0.11 -0.04 1.99 2.00 1brvA9 GLU 177 HG2 -0.01 0.11 -0.61 -0.04 2.34 1.79 1brvA9 GLU 177 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.21 1brvA9 GLY 178 H -0.01 -0.03 -0.28 -0.55 8.43 7.56 1brvA9 GLY 178 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 1brvA9 GLY 178 HA3 -0.01 0.22 0.76 -0.51 4.01 4.47 1brvA9 ASN 179 H -0.01 0.11 -0.27 -0.55 8.53 7.81 1brvA9 ASN 179 HA -0.01 0.13 0.78 -0.75 4.76 4.90 1brvA9 ASN 179 HB2 -0.01 0.28 0.15 -0.04 2.88 3.26 1brvA9 ASN 179 HB3 -0.01 -0.21 0.24 -0.04 2.79 2.76 1brvA9 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1brvA9 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1brvA9 LEU 180 H -0.01 0.37 0.14 -0.55 8.37 8.33 1brvA9 LEU 180 HA -0.01 0.09 0.01 -0.75 4.35 3.68 1brvA9 LEU 180 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 1brvA9 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1brvA9 LEU 180 HG -0.01 0.07 -0.04 -0.04 1.64 1.62 1brvA9 LEU 180 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1brvA9 LEU 180 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1brvA9 ALA 181 H -0.01 0.06 -0.31 -0.55 8.40 7.59 1brvA9 ALA 181 HA -0.01 0.18 0.64 -0.75 4.34 4.40 1brvA9 ALA 181 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1brvA9 CYS 182 H -0.01 0.09 -0.14 -0.55 8.50 7.88 1brvA9 CYS 182 HA -0.02 0.10 0.48 -0.75 4.58 4.38 1brvA9 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.05 1brvA9 CYS 182 HB3 -0.02 0.02 0.17 -0.04 2.97 3.10 1brvA9 LEU 183 H -0.03 0.57 -0.10 -0.55 8.37 8.26 1brvA9 LEU 183 HA -0.05 -0.01 0.39 -0.75 4.35 3.92 1brvA9 LEU 183 HB2 -0.02 0.03 -0.07 -0.04 1.64 1.54 1brvA9 LEU 183 HB3 -0.03 0.08 -0.09 -0.04 1.64 1.56 1brvA9 LEU 183 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 1brvA9 LEU 183 HD13 -0.02 0.00 -0.29 -0.04 0.93 0.58 1brvA9 LEU 183 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1brvA9 SER 184 H -0.03 0.05 -0.60 -0.55 8.46 7.33 1brvA9 SER 184 HA -0.04 0.09 0.58 -0.75 4.49 4.36 1brvA9 SER 184 HB2 -0.02 0.06 0.18 -0.04 3.95 4.13 1brvA9 SER 184 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 1brvA9 LEU 185 H -0.05 0.18 -0.42 -0.55 8.37 7.53 1brvA9 LEU 185 HA -0.02 0.06 0.66 -0.75 4.35 4.29 1brvA9 LEU 185 HB2 -0.04 0.11 0.05 -0.04 1.64 1.72 1brvA9 LEU 185 HB3 -0.02 -0.10 0.04 -0.04 1.64 1.52 1brvA9 LEU 185 HG -0.02 0.22 0.11 -0.04 1.64 1.90 1brvA9 LEU 185 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1brvA9 LEU 185 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1brvA9 CYS 186 H -0.13 0.15 -0.34 -0.55 8.50 7.64 1brvA9 CYS 186 HA -0.28 0.13 0.74 -0.75 4.58 4.42 1brvA9 CYS 186 HB2 -0.12 -0.20 -0.08 -0.04 2.97 2.52 1brvA9 CYS 186 HB3 -0.08 -0.09 -0.52 -0.04 2.97 2.24 1brvA9 HIS 187 H -0.41 0.17 0.11 -0.55 8.41 7.74 1brvA9 HIS 187 HA 0.00 0.25 0.81 -0.75 4.63 4.93 1brvA9 HIS 187 HB2 0.00 -0.09 0.20 -0.04 3.26 3.33 1brvA9 HIS 187 HB3 0.00 0.02 0.09 -0.04 3.20 3.27 1brvA9 HIS 187 HD2 0.00 0.02 -0.04 -0.04 6.97 6.91 1brvA9 HIS 187 HE1 0.00 0.15 -0.03 -0.04 7.75 7.83 1brvA9 ILE 188 H 0.07 0.19 0.14 -0.55 8.25 8.10 1brvA9 ILE 188 HA 0.00 0.12 0.77 -0.75 4.18 4.32 1brvA9 ILE 188 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 1brvA9 ILE 188 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1brvA9 ILE 188 HG13 0.04 -0.02 -0.49 -0.04 1.21 0.70 1brvA9 ILE 188 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1brvA9 ILE 188 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1brvA9 GLU 189 H -0.00 0.19 -0.00 -0.55 8.60 8.23 1brvA9 GLU 189 HA -0.00 -0.04 0.18 -0.75 4.29 3.67 1brvA9 GLU 189 HB2 0.01 0.15 -0.15 -0.04 2.09 2.06 1brvA9 GLU 189 HB3 0.00 0.04 0.06 -0.04 1.99 2.06 1brvA9 GLU 189 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.19 1brvA9 GLU 189 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32