============================================================================= 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 5.737 -3.923 -0.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA12 VAL 171 H -0.05 0.11 0.01 -0.55 8.24 7.76 1brvA12 VAL 171 HA -0.13 0.06 -0.00 -0.75 4.13 3.30 1brvA12 VAL 171 HB -0.08 0.07 0.09 -0.04 2.12 2.15 1brvA12 VAL 171 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.85 1brvA12 VAL 171 HG23 -0.36 0.01 0.12 -0.04 0.95 0.69 1brvA12 PRO 172 HA -0.07 0.14 0.81 -0.51 4.44 4.81 1brvA12 PRO 172 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 1brvA12 PRO 172 HB3 -0.02 0.07 0.09 -0.04 2.02 2.13 1brvA12 PRO 172 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1brvA12 PRO 172 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1brvA12 PRO 172 HD2 -0.04 0.12 0.11 -0.04 3.68 3.83 1brvA12 PRO 172 HD3 -0.04 0.13 0.11 -0.04 3.65 3.80 1brvA12 CYS 173 H -0.06 0.34 0.07 -0.55 8.50 8.30 1brvA12 CYS 173 HA -0.03 0.02 0.31 -0.75 4.58 4.12 1brvA12 CYS 173 HB2 -0.03 0.17 0.02 -0.04 2.97 3.09 1brvA12 CYS 173 HB3 -0.01 0.03 -0.02 -0.04 2.97 2.92 1brvA12 SER 174 H -0.01 0.12 -0.28 -0.55 8.46 7.74 1brvA12 SER 174 HA -0.01 0.08 0.48 -0.75 4.49 4.28 1brvA12 SER 174 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 1brvA12 SER 174 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 1brvA12 THR 175 H -0.02 0.35 -0.54 -0.55 8.28 7.52 1brvA12 THR 175 HA -0.01 0.18 0.77 -0.75 4.39 4.57 1brvA12 THR 175 HB -0.01 -0.02 0.07 -0.04 4.32 4.33 1brvA12 THR 175 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1brvA12 CYS 176 H -0.02 0.24 -0.00 -0.55 8.50 8.17 1brvA12 CYS 176 HA -0.01 0.10 0.50 -0.75 4.58 4.42 1brvA12 CYS 176 HB2 -0.02 0.09 0.02 -0.04 2.97 3.02 1brvA12 CYS 176 HB3 -0.02 -0.13 -0.05 -0.04 2.97 2.72 1brvA12 GLU 177 H -0.01 0.22 -0.13 -0.55 8.60 8.13 1brvA12 GLU 177 HA -0.01 0.06 0.22 -0.75 4.29 3.81 1brvA12 GLU 177 HB2 -0.01 0.12 -0.45 -0.04 2.09 1.71 1brvA12 GLU 177 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1brvA12 GLU 177 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1brvA12 GLU 177 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1brvA12 GLY 178 H -0.01 -0.03 -0.26 -0.55 8.43 7.59 1brvA12 GLY 178 HA2 -0.00 0.00 0.23 -0.51 4.01 3.73 1brvA12 GLY 178 HA3 -0.00 0.20 0.70 -0.51 4.01 4.40 1brvA12 ASN 179 H -0.01 0.05 -0.32 -0.55 8.53 7.71 1brvA12 ASN 179 HA -0.01 0.14 0.79 -0.75 4.76 4.92 1brvA12 ASN 179 HB2 -0.01 0.31 0.13 -0.04 2.88 3.27 1brvA12 ASN 179 HB3 -0.01 -0.22 0.23 -0.04 2.79 2.75 1brvA12 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 1brvA12 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1brvA12 LEU 180 H -0.00 0.40 0.12 -0.55 8.37 8.34 1brvA12 LEU 180 HA -0.01 0.08 0.11 -0.75 4.35 3.78 1brvA12 LEU 180 HB2 -0.00 0.03 0.14 -0.04 1.64 1.77 1brvA12 LEU 180 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 1brvA12 LEU 180 HG -0.00 0.05 -0.07 -0.04 1.64 1.57 1brvA12 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1brvA12 LEU 180 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1brvA12 ALA 181 H -0.01 0.07 -0.31 -0.55 8.40 7.61 1brvA12 ALA 181 HA -0.01 0.16 0.60 -0.75 4.34 4.34 1brvA12 ALA 181 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 1brvA12 CYS 182 H -0.01 0.10 -0.18 -0.55 8.50 7.86 1brvA12 CYS 182 HA -0.02 0.10 0.46 -0.75 4.58 4.37 1brvA12 CYS 182 HB2 -0.01 0.01 0.11 -0.04 2.97 3.03 1brvA12 CYS 182 HB3 -0.01 0.03 0.16 -0.04 2.97 3.10 1brvA12 LEU 183 H -0.02 0.55 -0.07 -0.55 8.37 8.29 1brvA12 LEU 183 HA -0.02 0.01 0.41 -0.75 4.35 4.00 1brvA12 LEU 183 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.58 1brvA12 LEU 183 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.55 1brvA12 LEU 183 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1brvA12 LEU 183 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.57 1brvA12 LEU 183 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1brvA12 SER 184 H -0.01 0.16 -0.50 -0.55 8.46 7.57 1brvA12 SER 184 HA -0.01 0.06 0.62 -0.75 4.49 4.41 1brvA12 SER 184 HB2 -0.01 0.07 0.20 -0.04 3.95 4.17 1brvA12 SER 184 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1brvA12 LEU 185 H -0.02 0.22 -0.29 -0.55 8.37 7.73 1brvA12 LEU 185 HA -0.02 0.12 0.67 -0.75 4.35 4.37 1brvA12 LEU 185 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 1brvA12 LEU 185 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1brvA12 LEU 185 HG -0.02 0.15 0.22 -0.04 1.64 1.94 1brvA12 LEU 185 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.77 1brvA12 LEU 185 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.75 1brvA12 CYS 186 H -0.05 0.12 -0.60 -0.55 8.50 7.41 1brvA12 CYS 186 HA -0.26 0.17 0.83 -0.75 4.58 4.57 1brvA12 CYS 186 HB2 -0.13 -0.12 -0.07 -0.04 2.97 2.60 1brvA12 CYS 186 HB3 -0.08 0.09 -0.19 -0.04 2.97 2.75 1brvA12 HIS 187 H -0.62 0.35 0.24 -0.55 8.41 7.83 1brvA12 HIS 187 HA 0.00 0.16 0.73 -0.75 4.63 4.77 1brvA12 HIS 187 HB2 0.00 -0.06 0.24 -0.04 3.26 3.40 1brvA12 HIS 187 HB3 0.00 0.00 0.06 -0.04 3.20 3.22 1brvA12 HIS 187 HD2 0.00 -0.04 0.05 -0.04 6.97 6.94 1brvA12 HIS 187 HE1 0.00 0.06 -0.04 -0.04 7.75 7.73 1brvA12 ILE 188 H 0.05 0.34 0.08 -0.55 8.25 8.18 1brvA12 ILE 188 HA 0.02 0.11 0.59 -0.75 4.18 4.14 1brvA12 ILE 188 HB 0.00 0.09 -0.06 -0.04 1.89 1.88 1brvA12 ILE 188 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 1brvA12 ILE 188 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 1brvA12 ILE 188 HG23 0.02 0.01 0.12 -0.04 0.93 1.04 1brvA12 ILE 188 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1brvA12 GLU 189 H 0.04 0.27 -0.18 -0.55 8.60 8.19 1brvA12 GLU 189 HA 0.02 0.17 0.33 -0.75 4.29 4.06 1brvA12 GLU 189 HB2 0.04 -0.00 -0.05 -0.04 2.09 2.04 1brvA12 GLU 189 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1brvA12 GLU 189 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1brvA12 GLU 189 HG3 0.01 0.01 0.03 -0.04 2.34 2.35