============================================================================= 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 4.284 -3.871 -1.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA3 VAL 171 H 0.02 0.13 0.03 -0.55 8.24 7.87 1brvA3 VAL 171 HA -0.04 -0.02 0.08 -0.75 4.13 3.40 1brvA3 VAL 171 HB -0.11 -0.01 -0.35 -0.04 2.12 1.61 1brvA3 VAL 171 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1brvA3 VAL 171 HG23 0.03 -0.00 0.07 -0.04 0.95 1.01 1brvA3 PRO 172 HA -0.03 0.15 0.74 -0.51 4.44 4.79 1brvA3 PRO 172 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.23 1brvA3 PRO 172 HB3 0.01 0.09 0.01 -0.04 2.02 2.09 1brvA3 PRO 172 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1brvA3 PRO 172 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 1brvA3 PRO 172 HD2 -0.02 0.08 0.12 -0.04 3.68 3.82 1brvA3 PRO 172 HD3 -0.01 0.23 0.13 -0.04 3.65 3.96 1brvA3 CYS 173 H -0.07 0.31 0.17 -0.55 8.50 8.35 1brvA3 CYS 173 HA -0.04 0.01 0.34 -0.75 4.58 4.14 1brvA3 CYS 173 HB2 -0.05 0.23 0.16 -0.04 2.97 3.27 1brvA3 CYS 173 HB3 -0.02 0.03 0.02 -0.04 2.97 2.96 1brvA3 SER 174 H -0.01 0.13 -0.18 -0.55 8.46 7.86 1brvA3 SER 174 HA -0.00 0.08 0.48 -0.75 4.49 4.30 1brvA3 SER 174 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1brvA3 SER 174 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 1brvA3 THR 175 H -0.01 0.26 -0.55 -0.55 8.28 7.42 1brvA3 THR 175 HA -0.01 0.18 0.76 -0.75 4.39 4.57 1brvA3 THR 175 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 1brvA3 THR 175 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1brvA3 CYS 176 H -0.02 0.22 -0.04 -0.55 8.50 8.11 1brvA3 CYS 176 HA -0.01 0.10 0.58 -0.75 4.58 4.50 1brvA3 CYS 176 HB2 -0.02 0.09 0.05 -0.04 2.97 3.05 1brvA3 CYS 176 HB3 -0.02 -0.13 -0.05 -0.04 2.97 2.73 1brvA3 GLU 177 H -0.01 0.32 -0.00 -0.55 8.60 8.36 1brvA3 GLU 177 HA -0.01 0.06 0.25 -0.75 4.29 3.84 1brvA3 GLU 177 HB2 -0.01 0.11 -0.29 -0.04 2.09 1.86 1brvA3 GLU 177 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1brvA3 GLU 177 HG2 -0.01 -0.06 -0.45 -0.04 2.34 1.79 1brvA3 GLU 177 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.23 1brvA3 GLY 178 H -0.01 -0.04 -0.25 -0.55 8.43 7.59 1brvA3 GLY 178 HA2 -0.01 0.00 0.24 -0.51 4.01 3.73 1brvA3 GLY 178 HA3 -0.00 0.22 0.73 -0.51 4.01 4.44 1brvA3 ASN 179 H -0.01 0.05 -0.30 -0.55 8.53 7.72 1brvA3 ASN 179 HA -0.01 0.14 0.79 -0.75 4.76 4.93 1brvA3 ASN 179 HB2 -0.01 0.28 0.13 -0.04 2.88 3.24 1brvA3 ASN 179 HB3 -0.01 -0.21 0.23 -0.04 2.79 2.76 1brvA3 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1brvA3 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1brvA3 LEU 180 H -0.01 0.37 0.12 -0.55 8.37 8.31 1brvA3 LEU 180 HA -0.01 0.08 0.03 -0.75 4.35 3.70 1brvA3 LEU 180 HB2 -0.01 0.02 0.13 -0.04 1.64 1.75 1brvA3 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.67 1brvA3 LEU 180 HG -0.01 0.06 -0.07 -0.04 1.64 1.59 1brvA3 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA3 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 1brvA3 ALA 181 H -0.01 0.06 -0.30 -0.55 8.40 7.61 1brvA3 ALA 181 HA -0.01 0.18 0.63 -0.75 4.34 4.39 1brvA3 ALA 181 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1brvA3 CYS 182 H -0.01 0.09 -0.15 -0.55 8.50 7.87 1brvA3 CYS 182 HA -0.02 0.09 0.46 -0.75 4.58 4.36 1brvA3 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1brvA3 CYS 182 HB3 -0.02 0.03 0.17 -0.04 2.97 3.11 1brvA3 LEU 183 H -0.02 0.55 -0.12 -0.55 8.37 8.23 1brvA3 LEU 183 HA -0.04 -0.00 0.38 -0.75 4.35 3.94 1brvA3 LEU 183 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.56 1brvA3 LEU 183 HB3 -0.02 0.05 -0.11 -0.04 1.64 1.52 1brvA3 LEU 183 HG -0.02 -0.02 -0.12 -0.04 1.64 1.44 1brvA3 LEU 183 HD13 -0.01 -0.00 -0.28 -0.04 0.93 0.59 1brvA3 LEU 183 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1brvA3 SER 184 H -0.02 0.06 -0.60 -0.55 8.46 7.35 1brvA3 SER 184 HA -0.02 0.06 0.57 -0.75 4.49 4.34 1brvA3 SER 184 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 1brvA3 SER 184 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 1brvA3 LEU 185 H -0.04 0.13 -0.45 -0.55 8.37 7.47 1brvA3 LEU 185 HA -0.03 0.07 0.69 -0.75 4.35 4.32 1brvA3 LEU 185 HB2 -0.04 0.06 0.08 -0.04 1.64 1.69 1brvA3 LEU 185 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1brvA3 LEU 185 HG -0.02 0.22 0.07 -0.04 1.64 1.87 1brvA3 LEU 185 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1brvA3 LEU 185 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1brvA3 CYS 186 H -0.10 0.22 -0.15 -0.55 8.50 7.92 1brvA3 CYS 186 HA -0.41 0.17 0.65 -0.75 4.58 4.24 1brvA3 CYS 186 HB2 -0.24 -0.17 0.06 -0.04 2.97 2.58 1brvA3 CYS 186 HB3 -0.14 -0.09 -0.50 -0.04 2.97 2.20 1brvA3 HIS 187 H -1.07 0.16 0.18 -0.55 8.41 7.14 1brvA3 HIS 187 HA 0.00 0.14 0.66 -0.75 4.63 4.68 1brvA3 HIS 187 HB2 0.00 -0.02 0.04 -0.04 3.26 3.25 1brvA3 HIS 187 HB3 0.00 0.02 0.05 -0.04 3.20 3.22 1brvA3 HIS 187 HD2 0.00 -0.06 0.13 -0.04 6.97 6.99 1brvA3 HIS 187 HE1 0.00 0.06 0.05 -0.04 7.75 7.81 1brvA3 ILE 188 H 0.01 0.23 0.13 -0.55 8.25 8.08 1brvA3 ILE 188 HA -0.00 0.08 0.53 -0.75 4.18 4.04 1brvA3 ILE 188 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 1brvA3 ILE 188 HG12 -0.02 -0.11 -0.11 -0.04 1.49 1.21 1brvA3 ILE 188 HG13 -0.03 0.20 -0.14 -0.04 1.21 1.20 1brvA3 ILE 188 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1brvA3 ILE 188 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1brvA3 GLU 189 H 0.02 0.18 0.04 -0.55 8.60 8.29 1brvA3 GLU 189 HA 0.02 0.21 0.42 -0.75 4.29 4.18 1brvA3 GLU 189 HB2 0.01 -0.02 0.00 -0.04 2.09 2.05 1brvA3 GLU 189 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1brvA3 GLU 189 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1brvA3 GLU 189 HG3 0.01 -0.00 -0.38 -0.04 2.34 1.93