============================================================================= 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 3.778 -4.201 0.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA35 VAL 171 H -0.04 0.10 -0.00 -0.55 8.24 7.75 1brvA35 VAL 171 HA -0.12 -0.03 -0.06 -0.75 4.13 3.17 1brvA35 VAL 171 HB -0.09 0.03 -0.02 -0.04 2.12 2.00 1brvA35 VAL 171 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 1brvA35 VAL 171 HG23 -0.45 0.06 0.02 -0.04 0.95 0.54 1brvA35 PRO 172 HA 0.18 0.12 0.81 -0.51 4.44 5.04 1brvA35 PRO 172 HB2 0.05 -0.04 0.08 -0.04 2.28 2.34 1brvA35 PRO 172 HB3 0.11 0.08 0.08 -0.04 2.02 2.24 1brvA35 PRO 172 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1brvA35 PRO 172 HG3 0.04 0.07 0.05 -0.04 2.03 2.16 1brvA35 PRO 172 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 1brvA35 PRO 172 HD3 0.03 0.14 0.11 -0.04 3.65 3.88 1brvA35 CYS 173 H 0.08 0.33 0.17 -0.55 8.50 8.53 1brvA35 CYS 173 HA 0.01 0.01 0.36 -0.75 4.58 4.21 1brvA35 CYS 173 HB2 0.04 0.28 0.21 -0.04 2.97 3.46 1brvA35 CYS 173 HB3 0.02 -0.00 0.06 -0.04 2.97 3.01 1brvA35 SER 174 H 0.04 0.12 -0.18 -0.55 8.46 7.89 1brvA35 SER 174 HA 0.01 0.08 0.48 -0.75 4.49 4.32 1brvA35 SER 174 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1brvA35 SER 174 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1brvA35 THR 175 H 0.02 0.31 -0.52 -0.55 8.28 7.54 1brvA35 THR 175 HA 0.01 0.18 0.76 -0.75 4.39 4.58 1brvA35 THR 175 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1brvA35 THR 175 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1brvA35 CYS 176 H 0.01 0.21 -0.02 -0.55 8.50 8.14 1brvA35 CYS 176 HA -0.00 0.09 0.55 -0.75 4.58 4.47 1brvA35 CYS 176 HB2 0.00 0.08 0.06 -0.04 2.97 3.07 1brvA35 CYS 176 HB3 -0.00 -0.13 -0.03 -0.04 2.97 2.77 1brvA35 GLU 177 H 0.00 0.32 -0.01 -0.55 8.60 8.36 1brvA35 GLU 177 HA 0.00 0.05 0.25 -0.75 4.29 3.84 1brvA35 GLU 177 HB2 0.00 0.11 -0.29 -0.04 2.09 1.87 1brvA35 GLU 177 HB3 0.00 0.00 0.07 -0.04 1.99 2.03 1brvA35 GLU 177 HG2 0.01 -0.07 -0.47 -0.04 2.34 1.76 1brvA35 GLU 177 HG3 0.00 0.03 -0.08 -0.04 2.34 2.25 1brvA35 GLY 178 H 0.00 -0.05 -0.25 -0.55 8.43 7.58 1brvA35 GLY 178 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 1brvA35 GLY 178 HA3 0.00 0.22 0.75 -0.51 4.01 4.48 1brvA35 ASN 179 H -0.00 0.05 -0.29 -0.55 8.53 7.74 1brvA35 ASN 179 HA -0.00 0.14 0.80 -0.75 4.76 4.94 1brvA35 ASN 179 HB2 -0.00 0.28 0.13 -0.04 2.88 3.25 1brvA35 ASN 179 HB3 -0.00 -0.21 0.23 -0.04 2.79 2.76 1brvA35 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.12 1brvA35 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA35 LEU 180 H -0.00 0.39 0.11 -0.55 8.37 8.32 1brvA35 LEU 180 HA -0.00 0.08 0.06 -0.75 4.35 3.73 1brvA35 LEU 180 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 1brvA35 LEU 180 HB3 -0.00 0.07 0.01 -0.04 1.64 1.67 1brvA35 LEU 180 HG -0.00 0.05 -0.07 -0.04 1.64 1.58 1brvA35 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA35 LEU 180 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 1brvA35 ALA 181 H -0.01 0.06 -0.32 -0.55 8.40 7.59 1brvA35 ALA 181 HA -0.01 0.17 0.61 -0.75 4.34 4.35 1brvA35 ALA 181 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 1brvA35 CYS 182 H -0.01 0.09 -0.16 -0.55 8.50 7.88 1brvA35 CYS 182 HA -0.02 0.08 0.41 -0.75 4.58 4.30 1brvA35 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1brvA35 CYS 182 HB3 -0.01 0.03 0.17 -0.04 2.97 3.12 1brvA35 LEU 183 H -0.01 0.52 -0.12 -0.55 8.37 8.22 1brvA35 LEU 183 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 1brvA35 LEU 183 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 1brvA35 LEU 183 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.54 1brvA35 LEU 183 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 1brvA35 LEU 183 HD13 -0.00 0.00 -0.32 -0.04 0.93 0.57 1brvA35 LEU 183 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1brvA35 SER 184 H -0.01 0.15 -0.50 -0.55 8.46 7.55 1brvA35 SER 184 HA -0.02 0.06 0.58 -0.75 4.49 4.36 1brvA35 SER 184 HB2 -0.01 0.06 0.17 -0.04 3.95 4.13 1brvA35 SER 184 HB3 -0.01 0.03 0.17 -0.04 3.93 4.07 1brvA35 LEU 185 H -0.03 0.25 -0.26 -0.55 8.37 7.78 1brvA35 LEU 185 HA -0.04 0.08 0.67 -0.75 4.35 4.30 1brvA35 LEU 185 HB2 -0.05 0.05 0.04 -0.04 1.64 1.64 1brvA35 LEU 185 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.55 1brvA35 LEU 185 HG -0.02 0.25 0.07 -0.04 1.64 1.90 1brvA35 LEU 185 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 1brvA35 LEU 185 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1brvA35 CYS 186 H -0.07 0.12 -0.32 -0.55 8.50 7.68 1brvA35 CYS 186 HA -0.27 0.08 0.31 -0.75 4.58 3.95 1brvA35 CYS 186 HB2 -0.07 -0.14 0.02 -0.04 2.97 2.74 1brvA35 CYS 186 HB3 -0.06 0.06 -0.07 -0.04 2.97 2.86 1brvA35 HIS 187 H -0.49 0.30 0.27 -0.55 8.41 7.95 1brvA35 HIS 187 HA 0.00 0.16 0.76 -0.75 4.63 4.80 1brvA35 HIS 187 HB2 0.00 -0.06 0.00 -0.04 3.26 3.16 1brvA35 HIS 187 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 1brvA35 HIS 187 HD2 0.00 0.03 0.00 -0.04 6.97 6.96 1brvA35 HIS 187 HE1 0.00 -0.05 -0.20 -0.04 7.75 7.46 1brvA35 ILE 188 H 0.05 0.22 0.10 -0.55 8.25 8.07 1brvA35 ILE 188 HA 0.03 0.04 0.52 -0.75 4.18 4.02 1brvA35 ILE 188 HB 0.02 -0.00 0.15 -0.04 1.89 2.02 1brvA35 ILE 188 HG12 0.00 0.00 -0.09 -0.04 1.49 1.36 1brvA35 ILE 188 HG13 0.00 0.07 -0.20 -0.04 1.21 1.05 1brvA35 ILE 188 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1brvA35 ILE 188 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1brvA35 GLU 189 H 0.04 0.16 0.12 -0.55 8.60 8.37 1brvA35 GLU 189 HA 0.02 0.13 0.19 -0.75 4.29 3.88 1brvA35 GLU 189 HB2 0.02 -0.02 0.09 -0.04 2.09 2.15 1brvA35 GLU 189 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1brvA35 GLU 189 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1brvA35 GLU 189 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32