============================================================================= 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 4.416 -3.559 1.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA10 VAL 171 H 0.03 0.08 0.03 -0.55 8.24 7.84 1brvA10 VAL 171 HA 0.01 -0.02 0.14 -0.75 4.13 3.51 1brvA10 VAL 171 HB 0.11 -0.04 -0.07 -0.04 2.12 2.07 1brvA10 VAL 171 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1brvA10 VAL 171 HG23 0.04 -0.00 -0.00 -0.04 0.95 0.94 1brvA10 PRO 172 HA 0.26 -0.14 0.40 -0.51 4.44 4.46 1brvA10 PRO 172 HB2 0.05 0.00 0.04 -0.04 2.28 2.34 1brvA10 PRO 172 HB3 0.09 0.02 0.10 -0.04 2.02 2.18 1brvA10 PRO 172 HG2 0.03 0.09 0.06 -0.04 2.03 2.17 1brvA10 PRO 172 HG3 0.10 0.05 0.09 -0.04 2.03 2.22 1brvA10 PRO 172 HD2 0.05 0.17 0.11 -0.04 3.68 3.98 1brvA10 PRO 172 HD3 0.10 0.12 0.16 -0.04 3.65 3.99 1brvA10 CYS 173 H 0.07 -0.04 0.26 -0.55 8.50 8.25 1brvA10 CYS 173 HA 0.02 0.09 0.37 -0.75 4.58 4.30 1brvA10 CYS 173 HB2 0.03 -0.31 0.20 -0.04 2.97 2.85 1brvA10 CYS 173 HB3 0.02 0.26 0.14 -0.04 2.97 3.34 1brvA10 SER 174 H 0.03 0.04 -0.10 -0.55 8.46 7.88 1brvA10 SER 174 HA 0.01 0.12 0.54 -0.75 4.49 4.41 1brvA10 SER 174 HB2 0.01 0.07 0.09 -0.04 3.95 4.07 1brvA10 SER 174 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1brvA10 THR 175 H 0.02 0.24 -0.53 -0.55 8.28 7.46 1brvA10 THR 175 HA 0.01 0.18 0.74 -0.75 4.39 4.57 1brvA10 THR 175 HB 0.01 0.00 0.04 -0.04 4.32 4.34 1brvA10 THR 175 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1brvA10 CYS 176 H 0.01 0.16 -0.04 -0.55 8.50 8.09 1brvA10 CYS 176 HA 0.01 0.09 0.54 -0.75 4.58 4.47 1brvA10 CYS 176 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 1brvA10 CYS 176 HB3 0.00 -0.15 -0.04 -0.04 2.97 2.75 1brvA10 GLU 177 H 0.01 0.31 -0.02 -0.55 8.60 8.36 1brvA10 GLU 177 HA 0.00 0.07 0.26 -0.75 4.29 3.88 1brvA10 GLU 177 HB2 0.00 0.10 -0.31 -0.04 2.09 1.85 1brvA10 GLU 177 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1brvA10 GLU 177 HG2 0.01 -0.06 -0.45 -0.04 2.34 1.79 1brvA10 GLU 177 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 1brvA10 GLY 178 H 0.00 -0.03 -0.22 -0.55 8.43 7.63 1brvA10 GLY 178 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 1brvA10 GLY 178 HA3 0.00 0.22 0.75 -0.51 4.01 4.47 1brvA10 ASN 179 H 0.00 0.06 -0.29 -0.55 8.53 7.76 1brvA10 ASN 179 HA -0.00 0.14 0.79 -0.75 4.76 4.94 1brvA10 ASN 179 HB2 0.00 0.27 0.12 -0.04 2.88 3.23 1brvA10 ASN 179 HB3 0.00 -0.20 0.22 -0.04 2.79 2.78 1brvA10 ASN 179 HD21 0.00 0.10 0.03 -0.04 7.03 7.11 1brvA10 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA10 LEU 180 H -0.00 0.39 0.11 -0.55 8.37 8.33 1brvA10 LEU 180 HA -0.00 0.09 0.07 -0.75 4.35 3.75 1brvA10 LEU 180 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 1brvA10 LEU 180 HB3 -0.00 0.06 0.02 -0.04 1.64 1.67 1brvA10 LEU 180 HG -0.00 0.05 -0.06 -0.04 1.64 1.59 1brvA10 LEU 180 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1brvA10 LEU 180 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 1brvA10 ALA 181 H -0.00 0.06 -0.33 -0.55 8.40 7.58 1brvA10 ALA 181 HA -0.01 0.16 0.60 -0.75 4.34 4.34 1brvA10 ALA 181 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1brvA10 CYS 182 H -0.00 0.09 -0.16 -0.55 8.50 7.88 1brvA10 CYS 182 HA -0.01 0.07 0.43 -0.75 4.58 4.32 1brvA10 CYS 182 HB2 -0.00 -0.01 0.13 -0.04 2.97 3.04 1brvA10 CYS 182 HB3 0.00 0.02 0.17 -0.04 2.97 3.12 1brvA10 LEU 183 H -0.00 0.52 -0.10 -0.55 8.37 8.24 1brvA10 LEU 183 HA -0.01 -0.02 0.37 -0.75 4.35 3.93 1brvA10 LEU 183 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.56 1brvA10 LEU 183 HB3 -0.01 0.08 -0.11 -0.04 1.64 1.56 1brvA10 LEU 183 HG -0.00 -0.04 -0.12 -0.04 1.64 1.44 1brvA10 LEU 183 HD13 -0.00 0.01 -0.30 -0.04 0.93 0.59 1brvA10 LEU 183 HD23 0.00 0.01 0.04 -0.04 0.89 0.89 1brvA10 SER 184 H -0.01 0.16 -0.52 -0.55 8.46 7.53 1brvA10 SER 184 HA -0.02 0.05 0.58 -0.75 4.49 4.35 1brvA10 SER 184 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 1brvA10 SER 184 HB3 -0.01 0.04 0.17 -0.04 3.93 4.08 1brvA10 LEU 185 H -0.03 0.30 -0.17 -0.55 8.37 7.92 1brvA10 LEU 185 HA -0.05 0.07 0.64 -0.75 4.35 4.25 1brvA10 LEU 185 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1brvA10 LEU 185 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 1brvA10 LEU 185 HG -0.02 0.27 0.08 -0.04 1.64 1.93 1brvA10 LEU 185 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1brvA10 LEU 185 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1brvA10 CYS 186 H -0.06 0.26 -0.24 -0.55 8.50 7.91 1brvA10 CYS 186 HA -0.23 0.02 0.11 -0.75 4.58 3.73 1brvA10 CYS 186 HB2 -0.01 -0.47 0.17 -0.04 2.97 2.61 1brvA10 CYS 186 HB3 -0.03 0.32 0.10 -0.04 2.97 3.32 1brvA10 HIS 187 H -0.37 0.06 0.09 -0.55 8.41 7.65 1brvA10 HIS 187 HA 0.00 0.24 0.63 -0.75 4.63 4.74 1brvA10 HIS 187 HB2 0.00 -0.12 0.13 -0.04 3.26 3.23 1brvA10 HIS 187 HB3 0.00 0.08 0.08 -0.04 3.20 3.31 1brvA10 HIS 187 HD2 0.00 0.05 -0.00 -0.04 6.97 6.97 1brvA10 HIS 187 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 1brvA10 ILE 188 H 0.08 -0.14 0.14 -0.55 8.25 7.78 1brvA10 ILE 188 HA 0.03 0.22 0.65 -0.75 4.18 4.33 1brvA10 ILE 188 HB 0.04 -0.19 0.21 -0.04 1.89 1.91 1brvA10 ILE 188 HG12 0.07 -0.14 0.03 -0.04 1.49 1.41 1brvA10 ILE 188 HG13 0.03 0.03 0.03 -0.04 1.21 1.27 1brvA10 ILE 188 HG23 0.02 0.04 0.04 -0.04 0.93 0.98 1brvA10 ILE 188 HD13 0.04 0.06 -0.11 -0.04 0.88 0.83 1brvA10 GLU 189 H 0.00 0.35 -0.47 -0.55 8.60 7.93 1brvA10 GLU 189 HA -0.00 0.12 0.15 -0.75 4.29 3.81 1brvA10 GLU 189 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1brvA10 GLU 189 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1brvA10 GLU 189 HG2 -0.03 0.20 -0.11 -0.04 2.34 2.36 1brvA10 GLU 189 HG3 -0.04 0.04 -0.29 -0.04 2.34 2.02