============================================================================= 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 4.900 -3.399 -3.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA2 VAL 171 H 0.01 0.05 0.04 -0.55 8.24 7.79 1brvA2 VAL 171 HA -0.03 0.01 -0.15 -0.75 4.13 3.21 1brvA2 VAL 171 HB 0.02 0.08 0.03 -0.04 2.12 2.21 1brvA2 VAL 171 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 1brvA2 VAL 171 HG23 0.11 0.00 0.11 -0.04 0.95 1.13 1brvA2 PRO 172 HA 0.02 0.15 0.75 -0.51 4.44 4.85 1brvA2 PRO 172 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1brvA2 PRO 172 HB3 0.02 0.08 0.06 -0.04 2.02 2.13 1brvA2 PRO 172 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1brvA2 PRO 172 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1brvA2 PRO 172 HD2 -0.00 0.16 0.10 -0.04 3.68 3.90 1brvA2 PRO 172 HD3 0.01 0.03 0.11 -0.04 3.65 3.76 1brvA2 CYS 173 H -0.00 0.35 0.13 -0.55 8.50 8.43 1brvA2 CYS 173 HA -0.02 0.03 0.32 -0.75 4.58 4.16 1brvA2 CYS 173 HB2 -0.00 0.23 0.17 -0.04 2.97 3.33 1brvA2 CYS 173 HB3 -0.00 -0.02 0.02 -0.04 2.97 2.92 1brvA2 SER 174 H 0.01 0.11 -0.29 -0.55 8.46 7.74 1brvA2 SER 174 HA 0.00 0.08 0.49 -0.75 4.49 4.30 1brvA2 SER 174 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1brvA2 SER 174 HB3 0.01 0.00 0.09 -0.04 3.93 3.98 1brvA2 THR 175 H -0.00 0.37 -0.41 -0.55 8.28 7.69 1brvA2 THR 175 HA -0.00 0.17 0.73 -0.75 4.39 4.53 1brvA2 THR 175 HB -0.00 -0.01 0.07 -0.04 4.32 4.35 1brvA2 THR 175 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.10 1brvA2 CYS 176 H -0.01 0.23 -0.08 -0.55 8.50 8.09 1brvA2 CYS 176 HA -0.01 0.11 0.58 -0.75 4.58 4.51 1brvA2 CYS 176 HB2 -0.01 0.08 0.03 -0.04 2.97 3.03 1brvA2 CYS 176 HB3 -0.01 -0.13 -0.06 -0.04 2.97 2.73 1brvA2 GLU 177 H -0.01 0.31 -0.01 -0.55 8.60 8.35 1brvA2 GLU 177 HA -0.00 0.06 0.25 -0.75 4.29 3.84 1brvA2 GLU 177 HB2 -0.00 0.11 -0.30 -0.04 2.09 1.85 1brvA2 GLU 177 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1brvA2 GLU 177 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1brvA2 GLU 177 HG3 -0.00 -0.06 -0.44 -0.04 2.34 1.79 1brvA2 GLY 178 H -0.01 -0.04 -0.23 -0.55 8.43 7.61 1brvA2 GLY 178 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 1brvA2 GLY 178 HA3 -0.00 0.22 0.73 -0.51 4.01 4.44 1brvA2 ASN 179 H -0.01 0.04 -0.32 -0.55 8.53 7.69 1brvA2 ASN 179 HA -0.01 0.13 0.77 -0.75 4.76 4.91 1brvA2 ASN 179 HB2 -0.01 0.29 0.12 -0.04 2.88 3.25 1brvA2 ASN 179 HB3 -0.01 -0.21 0.22 -0.04 2.79 2.74 1brvA2 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.11 1brvA2 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1brvA2 LEU 180 H -0.01 0.37 0.13 -0.55 8.37 8.32 1brvA2 LEU 180 HA -0.01 0.08 0.04 -0.75 4.35 3.70 1brvA2 LEU 180 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1brvA2 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1brvA2 LEU 180 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 1brvA2 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA2 LEU 180 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1brvA2 ALA 181 H -0.01 0.06 -0.30 -0.55 8.40 7.61 1brvA2 ALA 181 HA -0.01 0.18 0.62 -0.75 4.34 4.37 1brvA2 ALA 181 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1brvA2 CYS 182 H -0.01 0.08 -0.16 -0.55 8.50 7.86 1brvA2 CYS 182 HA -0.02 0.10 0.46 -0.75 4.58 4.38 1brvA2 CYS 182 HB2 -0.01 0.01 0.12 -0.04 2.97 3.05 1brvA2 CYS 182 HB3 -0.01 0.02 0.16 -0.04 2.97 3.09 1brvA2 LEU 183 H -0.02 0.55 -0.11 -0.55 8.37 8.24 1brvA2 LEU 183 HA -0.04 -0.00 0.39 -0.75 4.35 3.95 1brvA2 LEU 183 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.56 1brvA2 LEU 183 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 1brvA2 LEU 183 HG -0.01 -0.03 -0.12 -0.04 1.64 1.44 1brvA2 LEU 183 HD13 -0.01 0.00 -0.29 -0.04 0.93 0.60 1brvA2 LEU 183 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1brvA2 SER 184 H -0.03 0.09 -0.57 -0.55 8.46 7.40 1brvA2 SER 184 HA -0.05 0.08 0.59 -0.75 4.49 4.36 1brvA2 SER 184 HB2 -0.02 0.07 0.19 -0.04 3.95 4.14 1brvA2 SER 184 HB3 -0.02 0.06 0.15 -0.04 3.93 4.08 1brvA2 LEU 185 H -0.05 0.17 -0.43 -0.55 8.37 7.52 1brvA2 LEU 185 HA -0.05 0.07 0.70 -0.75 4.35 4.31 1brvA2 LEU 185 HB2 -0.04 0.09 0.06 -0.04 1.64 1.72 1brvA2 LEU 185 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.57 1brvA2 LEU 185 HG -0.02 0.21 0.10 -0.04 1.64 1.88 1brvA2 LEU 185 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.83 1brvA2 LEU 185 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1brvA2 CYS 186 H -0.10 0.14 -0.30 -0.55 8.50 7.70 1brvA2 CYS 186 HA -0.22 0.16 0.77 -0.75 4.58 4.54 1brvA2 CYS 186 HB2 -0.07 -0.13 0.03 -0.04 2.97 2.76 1brvA2 CYS 186 HB3 -0.05 -0.12 -0.49 -0.04 2.97 2.27 1brvA2 HIS 187 H -0.35 0.18 0.19 -0.55 8.41 7.89 1brvA2 HIS 187 HA 0.00 0.17 0.73 -0.75 4.63 4.77 1brvA2 HIS 187 HB2 0.00 -0.06 0.14 -0.04 3.26 3.30 1brvA2 HIS 187 HB3 0.00 0.02 -0.01 -0.04 3.20 3.18 1brvA2 HIS 187 HD2 0.00 0.02 -0.02 -0.04 6.97 6.92 1brvA2 HIS 187 HE1 0.00 0.06 0.01 -0.04 7.75 7.78 1brvA2 ILE 188 H -0.00 0.23 0.11 -0.55 8.25 8.03 1brvA2 ILE 188 HA 0.00 0.02 0.51 -0.75 4.18 3.96 1brvA2 ILE 188 HB -0.00 0.01 0.13 -0.04 1.89 1.99 1brvA2 ILE 188 HG12 -0.02 -0.09 -0.10 -0.04 1.49 1.23 1brvA2 ILE 188 HG13 -0.04 0.17 -0.13 -0.04 1.21 1.16 1brvA2 ILE 188 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1brvA2 ILE 188 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1brvA2 GLU 189 H 0.02 0.15 0.11 -0.55 8.60 8.33 1brvA2 GLU 189 HA 0.02 0.15 0.22 -0.75 4.29 3.93 1brvA2 GLU 189 HB2 0.01 -0.02 0.09 -0.04 2.09 2.14 1brvA2 GLU 189 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1brvA2 GLU 189 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 1brvA2 GLU 189 HG3 0.03 0.03 -0.05 -0.04 2.34 2.31