============================================================================= 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 5.439 -3.613 1.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA45 VAL 171 H 0.03 0.14 0.02 -0.55 8.24 7.87 1brvA45 VAL 171 HA -0.06 -0.01 0.12 -0.75 4.13 3.43 1brvA45 VAL 171 HB -0.14 -0.08 -0.24 -0.04 2.12 1.61 1brvA45 VAL 171 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 1brvA45 VAL 171 HG23 -0.19 0.01 -0.00 -0.04 0.95 0.72 1brvA45 PRO 172 HA -0.04 0.17 0.90 -0.51 4.44 4.96 1brvA45 PRO 172 HB2 0.02 -0.05 0.04 -0.04 2.28 2.25 1brvA45 PRO 172 HB3 0.07 0.10 0.04 -0.04 2.02 2.18 1brvA45 PRO 172 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1brvA45 PRO 172 HG3 0.03 0.10 0.02 -0.04 2.03 2.13 1brvA45 PRO 172 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 1brvA45 PRO 172 HD3 0.00 0.24 0.12 -0.04 3.65 3.97 1brvA45 CYS 173 H -0.05 0.43 0.20 -0.55 8.50 8.54 1brvA45 CYS 173 HA -0.03 0.02 0.34 -0.75 4.58 4.15 1brvA45 CYS 173 HB2 -0.02 0.25 0.15 -0.04 2.97 3.30 1brvA45 CYS 173 HB3 -0.01 -0.00 0.04 -0.04 2.97 2.95 1brvA45 SER 174 H 0.00 0.11 -0.15 -0.55 8.46 7.87 1brvA45 SER 174 HA -0.00 0.09 0.51 -0.75 4.49 4.33 1brvA45 SER 174 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 1brvA45 SER 174 HB3 0.01 -0.01 0.11 -0.04 3.93 3.99 1brvA45 THR 175 H -0.01 0.29 -0.46 -0.55 8.28 7.56 1brvA45 THR 175 HA -0.00 0.19 0.76 -0.75 4.39 4.58 1brvA45 THR 175 HB -0.00 0.00 0.08 -0.04 4.32 4.35 1brvA45 THR 175 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1brvA45 CYS 176 H -0.01 0.19 -0.02 -0.55 8.50 8.10 1brvA45 CYS 176 HA -0.01 0.10 0.57 -0.75 4.58 4.49 1brvA45 CYS 176 HB2 -0.02 0.07 0.04 -0.04 2.97 3.02 1brvA45 CYS 176 HB3 -0.02 -0.12 -0.03 -0.04 2.97 2.75 1brvA45 GLU 177 H -0.01 0.29 -0.04 -0.55 8.60 8.29 1brvA45 GLU 177 HA -0.01 0.06 0.25 -0.75 4.29 3.84 1brvA45 GLU 177 HB2 -0.00 0.11 -0.30 -0.04 2.09 1.86 1brvA45 GLU 177 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 1brvA45 GLU 177 HG2 -0.00 -0.06 -0.40 -0.04 2.34 1.84 1brvA45 GLU 177 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1brvA45 GLY 178 H -0.01 -0.05 -0.26 -0.55 8.43 7.57 1brvA45 GLY 178 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 1brvA45 GLY 178 HA3 -0.00 0.22 0.75 -0.51 4.01 4.47 1brvA45 ASN 179 H -0.01 0.06 -0.29 -0.55 8.53 7.75 1brvA45 ASN 179 HA -0.01 0.14 0.80 -0.75 4.76 4.94 1brvA45 ASN 179 HB2 -0.01 0.28 0.13 -0.04 2.88 3.24 1brvA45 ASN 179 HB3 -0.01 -0.21 0.23 -0.04 2.79 2.76 1brvA45 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1brvA45 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 1brvA45 LEU 180 H -0.01 0.40 0.11 -0.55 8.37 8.33 1brvA45 LEU 180 HA -0.01 0.08 0.05 -0.75 4.35 3.71 1brvA45 LEU 180 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1brvA45 LEU 180 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 1brvA45 LEU 180 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 1brvA45 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA45 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 1brvA45 ALA 181 H -0.01 0.06 -0.32 -0.55 8.40 7.59 1brvA45 ALA 181 HA -0.01 0.17 0.60 -0.75 4.34 4.34 1brvA45 ALA 181 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1brvA45 CYS 182 H -0.01 0.10 -0.15 -0.55 8.50 7.88 1brvA45 CYS 182 HA -0.03 0.08 0.42 -0.75 4.58 4.30 1brvA45 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1brvA45 CYS 182 HB3 -0.02 0.03 0.17 -0.04 2.97 3.12 1brvA45 LEU 183 H -0.02 0.53 -0.12 -0.55 8.37 8.22 1brvA45 LEU 183 HA -0.03 -0.02 0.38 -0.75 4.35 3.93 1brvA45 LEU 183 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.56 1brvA45 LEU 183 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.52 1brvA45 LEU 183 HG -0.01 -0.02 -0.12 -0.04 1.64 1.44 1brvA45 LEU 183 HD13 -0.01 0.00 -0.31 -0.04 0.93 0.57 1brvA45 LEU 183 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1brvA45 SER 184 H -0.02 0.11 -0.57 -0.55 8.46 7.43 1brvA45 SER 184 HA -0.02 0.06 0.59 -0.75 4.49 4.37 1brvA45 SER 184 HB2 -0.02 0.04 0.19 -0.04 3.95 4.12 1brvA45 SER 184 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1brvA45 LEU 185 H -0.04 0.23 -0.20 -0.55 8.37 7.82 1brvA45 LEU 185 HA -0.04 0.07 0.64 -0.75 4.35 4.27 1brvA45 LEU 185 HB2 -0.05 0.00 0.05 -0.04 1.64 1.59 1brvA45 LEU 185 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.57 1brvA45 LEU 185 HG -0.02 0.24 0.07 -0.04 1.64 1.89 1brvA45 LEU 185 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1brvA45 LEU 185 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1brvA45 CYS 186 H -0.09 0.23 -0.15 -0.55 8.50 7.94 1brvA45 CYS 186 HA -0.34 0.13 0.24 -0.75 4.58 3.86 1brvA45 CYS 186 HB2 -0.14 -0.24 -0.08 -0.04 2.97 2.47 1brvA45 CYS 186 HB3 -0.09 0.09 -0.09 -0.04 2.97 2.83 1brvA45 HIS 187 H -0.85 0.45 0.31 -0.55 8.41 7.77 1brvA45 HIS 187 HA 0.00 0.16 0.67 -0.75 4.63 4.71 1brvA45 HIS 187 HB2 0.00 -0.12 0.09 -0.04 3.26 3.19 1brvA45 HIS 187 HB3 0.00 0.04 0.02 -0.04 3.20 3.22 1brvA45 HIS 187 HD2 0.00 -0.09 -0.03 -0.04 6.97 6.80 1brvA45 HIS 187 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 1brvA45 ILE 188 H 0.06 0.23 0.12 -0.55 8.25 8.11 1brvA45 ILE 188 HA 0.01 0.03 0.45 -0.75 4.18 3.92 1brvA45 ILE 188 HB 0.02 0.02 0.20 -0.04 1.89 2.09 1brvA45 ILE 188 HG12 -0.00 0.00 -0.06 -0.04 1.49 1.39 1brvA45 ILE 188 HG13 0.00 0.07 -0.07 -0.04 1.21 1.18 1brvA45 ILE 188 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 1brvA45 ILE 188 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1brvA45 GLU 189 H 0.03 0.24 0.19 -0.55 8.60 8.51 1brvA45 GLU 189 HA 0.03 0.13 0.18 -0.75 4.29 3.88 1brvA45 GLU 189 HB2 0.02 -0.04 0.12 -0.04 2.09 2.14 1brvA45 GLU 189 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1brvA45 GLU 189 HG2 0.05 0.05 -0.02 -0.04 2.34 2.38 1brvA45 GLU 189 HG3 0.05 0.10 0.01 -0.04 2.34 2.46