============================================================================= 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 4.575 -3.638 -2.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA6 VAL 171 H 0.03 0.13 0.03 -0.55 8.24 7.87 1brvA6 VAL 171 HA -0.02 -0.02 0.08 -0.75 4.13 3.42 1brvA6 VAL 171 HB -0.08 -0.02 -0.35 -0.04 2.12 1.63 1brvA6 VAL 171 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 1brvA6 VAL 171 HG23 0.04 0.00 0.06 -0.04 0.95 1.01 1brvA6 PRO 172 HA 0.03 0.13 0.73 -0.51 4.44 4.81 1brvA6 PRO 172 HB2 0.01 -0.04 0.04 -0.04 2.28 2.24 1brvA6 PRO 172 HB3 0.02 0.09 0.02 -0.04 2.02 2.11 1brvA6 PRO 172 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1brvA6 PRO 172 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 1brvA6 PRO 172 HD2 -0.00 0.09 0.13 -0.04 3.68 3.85 1brvA6 PRO 172 HD3 0.01 0.23 0.13 -0.04 3.65 3.97 1brvA6 CYS 173 H -0.00 0.29 0.19 -0.55 8.50 8.42 1brvA6 CYS 173 HA -0.02 0.03 0.35 -0.75 4.58 4.18 1brvA6 CYS 173 HB2 -0.00 0.18 0.17 -0.04 2.97 3.28 1brvA6 CYS 173 HB3 -0.00 0.02 0.02 -0.04 2.97 2.97 1brvA6 SER 174 H 0.01 0.12 -0.21 -0.55 8.46 7.83 1brvA6 SER 174 HA 0.00 0.09 0.47 -0.75 4.49 4.30 1brvA6 SER 174 HB2 0.01 0.06 0.08 -0.04 3.95 4.05 1brvA6 SER 174 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1brvA6 THR 175 H -0.00 0.27 -0.52 -0.55 8.28 7.47 1brvA6 THR 175 HA -0.00 0.18 0.76 -0.75 4.39 4.58 1brvA6 THR 175 HB -0.00 -0.00 0.07 -0.04 4.32 4.35 1brvA6 THR 175 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 1brvA6 CYS 176 H -0.01 0.21 -0.04 -0.55 8.50 8.11 1brvA6 CYS 176 HA -0.01 0.11 0.57 -0.75 4.58 4.49 1brvA6 CYS 176 HB2 -0.01 0.08 0.04 -0.04 2.97 3.04 1brvA6 CYS 176 HB3 -0.01 -0.13 -0.05 -0.04 2.97 2.74 1brvA6 GLU 177 H -0.01 0.31 -0.01 -0.55 8.60 8.34 1brvA6 GLU 177 HA -0.00 0.06 0.25 -0.75 4.29 3.84 1brvA6 GLU 177 HB2 -0.00 0.11 -0.29 -0.04 2.09 1.87 1brvA6 GLU 177 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1brvA6 GLU 177 HG2 -0.00 -0.06 -0.45 -0.04 2.34 1.79 1brvA6 GLU 177 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 1brvA6 GLY 178 H -0.01 -0.05 -0.25 -0.55 8.43 7.58 1brvA6 GLY 178 HA2 -0.00 0.00 0.24 -0.51 4.01 3.73 1brvA6 GLY 178 HA3 -0.00 0.22 0.74 -0.51 4.01 4.45 1brvA6 ASN 179 H -0.01 0.04 -0.29 -0.55 8.53 7.73 1brvA6 ASN 179 HA -0.01 0.14 0.80 -0.75 4.76 4.93 1brvA6 ASN 179 HB2 -0.01 0.28 0.13 -0.04 2.88 3.24 1brvA6 ASN 179 HB3 -0.01 -0.21 0.22 -0.04 2.79 2.75 1brvA6 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.11 1brvA6 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 1brvA6 LEU 180 H -0.01 0.37 0.12 -0.55 8.37 8.31 1brvA6 LEU 180 HA -0.01 0.08 0.03 -0.75 4.35 3.70 1brvA6 LEU 180 HB2 -0.01 0.02 0.13 -0.04 1.64 1.75 1brvA6 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1brvA6 LEU 180 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 1brvA6 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA6 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 1brvA6 ALA 181 H -0.01 0.06 -0.30 -0.55 8.40 7.60 1brvA6 ALA 181 HA -0.01 0.19 0.64 -0.75 4.34 4.40 1brvA6 ALA 181 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1brvA6 CYS 182 H -0.01 0.09 -0.15 -0.55 8.50 7.88 1brvA6 CYS 182 HA -0.02 0.09 0.46 -0.75 4.58 4.36 1brvA6 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1brvA6 CYS 182 HB3 -0.01 0.02 0.17 -0.04 2.97 3.11 1brvA6 LEU 183 H -0.02 0.54 -0.12 -0.55 8.37 8.23 1brvA6 LEU 183 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 1brvA6 LEU 183 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.56 1brvA6 LEU 183 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.52 1brvA6 LEU 183 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1brvA6 LEU 183 HD13 -0.01 0.00 -0.29 -0.04 0.93 0.60 1brvA6 LEU 183 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1brvA6 SER 184 H -0.03 0.06 -0.58 -0.55 8.46 7.37 1brvA6 SER 184 HA -0.04 0.07 0.57 -0.75 4.49 4.34 1brvA6 SER 184 HB2 -0.02 0.07 0.19 -0.04 3.95 4.15 1brvA6 SER 184 HB3 -0.02 0.03 0.16 -0.04 3.93 4.06 1brvA6 LEU 185 H -0.05 0.12 -0.48 -0.55 8.37 7.42 1brvA6 LEU 185 HA -0.06 0.08 0.72 -0.75 4.35 4.34 1brvA6 LEU 185 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 1brvA6 LEU 185 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 1brvA6 LEU 185 HG -0.03 0.23 0.07 -0.04 1.64 1.86 1brvA6 LEU 185 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1brvA6 LEU 185 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1brvA6 CYS 186 H -0.09 0.22 -0.13 -0.55 8.50 7.95 1brvA6 CYS 186 HA -0.34 0.18 0.66 -0.75 4.58 4.32 1brvA6 CYS 186 HB2 -0.10 -0.20 0.10 -0.04 2.97 2.73 1brvA6 CYS 186 HB3 -0.07 -0.09 -0.47 -0.04 2.97 2.30 1brvA6 HIS 187 H -0.53 0.14 0.18 -0.55 8.41 7.66 1brvA6 HIS 187 HA 0.00 0.18 0.69 -0.75 4.63 4.75 1brvA6 HIS 187 HB2 0.00 -0.07 0.15 -0.04 3.26 3.30 1brvA6 HIS 187 HB3 0.00 0.03 0.02 -0.04 3.20 3.21 1brvA6 HIS 187 HD2 0.00 0.04 -0.05 -0.04 6.97 6.91 1brvA6 HIS 187 HE1 0.00 0.02 0.06 -0.04 7.75 7.78 1brvA6 ILE 188 H 0.01 0.27 0.06 -0.55 8.25 8.04 1brvA6 ILE 188 HA 0.01 0.06 0.47 -0.75 4.18 3.97 1brvA6 ILE 188 HB 0.00 0.01 0.17 -0.04 1.89 2.03 1brvA6 ILE 188 HG12 -0.02 -0.11 -0.11 -0.04 1.49 1.21 1brvA6 ILE 188 HG13 -0.03 0.21 -0.11 -0.04 1.21 1.24 1brvA6 ILE 188 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1brvA6 ILE 188 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1brvA6 GLU 189 H 0.04 0.34 0.03 -0.55 8.60 8.45 1brvA6 GLU 189 HA 0.02 0.17 0.33 -0.75 4.29 4.06 1brvA6 GLU 189 HB2 0.04 0.02 -0.04 -0.04 2.09 2.07 1brvA6 GLU 189 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1brvA6 GLU 189 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 1brvA6 GLU 189 HG3 0.02 0.02 0.01 -0.04 2.34 2.35