============================================================================= 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 5.677 -3.389 0.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA31 VAL 171 H 0.03 0.08 0.03 -0.55 8.24 7.84 1brvA31 VAL 171 HA 0.01 -0.05 0.10 -0.75 4.13 3.43 1brvA31 VAL 171 HB -0.03 -0.04 -0.21 -0.04 2.12 1.80 1brvA31 VAL 171 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1brvA31 VAL 171 HG23 0.09 -0.01 -0.10 -0.04 0.95 0.89 1brvA31 PRO 172 HA 0.08 -0.00 0.40 -0.51 4.44 4.41 1brvA31 PRO 172 HB2 0.04 -0.06 0.08 -0.04 2.28 2.29 1brvA31 PRO 172 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1brvA31 PRO 172 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 1brvA31 PRO 172 HG3 0.12 0.05 0.10 -0.04 2.03 2.26 1brvA31 PRO 172 HD2 0.04 0.13 0.12 -0.04 3.68 3.93 1brvA31 PRO 172 HD3 0.08 0.14 0.16 -0.04 3.65 3.99 1brvA31 CYS 173 H 0.01 0.32 0.19 -0.55 8.50 8.48 1brvA31 CYS 173 HA -0.00 0.03 0.31 -0.75 4.58 4.16 1brvA31 CYS 173 HB2 -0.00 0.15 0.08 -0.04 2.97 3.16 1brvA31 CYS 173 HB3 -0.00 0.02 0.04 -0.04 2.97 2.99 1brvA31 SER 174 H 0.01 0.14 -0.14 -0.55 8.46 7.93 1brvA31 SER 174 HA 0.01 0.08 0.53 -0.75 4.49 4.36 1brvA31 SER 174 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 1brvA31 SER 174 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1brvA31 THR 175 H 0.01 0.25 -0.40 -0.55 8.28 7.60 1brvA31 THR 175 HA 0.01 0.14 0.64 -0.75 4.39 4.42 1brvA31 THR 175 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 1brvA31 THR 175 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.10 1brvA31 CYS 176 H 0.00 0.19 -0.16 -0.55 8.50 7.99 1brvA31 CYS 176 HA 0.00 0.08 0.55 -0.75 4.58 4.45 1brvA31 CYS 176 HB2 -0.00 0.06 0.00 -0.04 2.97 2.99 1brvA31 CYS 176 HB3 -0.01 -0.16 -0.04 -0.04 2.97 2.72 1brvA31 GLU 177 H 0.00 0.39 -0.08 -0.55 8.60 8.36 1brvA31 GLU 177 HA 0.00 0.07 0.26 -0.75 4.29 3.86 1brvA31 GLU 177 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 1brvA31 GLU 177 HB3 0.00 0.18 -0.12 -0.04 1.99 2.02 1brvA31 GLU 177 HG2 0.00 0.12 -0.58 -0.04 2.34 1.85 1brvA31 GLU 177 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.21 1brvA31 GLY 178 H -0.00 -0.02 -0.26 -0.55 8.43 7.61 1brvA31 GLY 178 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.75 1brvA31 GLY 178 HA3 -0.00 0.22 0.77 -0.51 4.01 4.48 1brvA31 ASN 179 H -0.00 0.11 -0.28 -0.55 8.53 7.81 1brvA31 ASN 179 HA -0.00 0.13 0.78 -0.75 4.76 4.91 1brvA31 ASN 179 HB2 -0.00 0.29 0.14 -0.04 2.88 3.27 1brvA31 ASN 179 HB3 -0.00 -0.21 0.24 -0.04 2.79 2.78 1brvA31 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.12 1brvA31 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1brvA31 LEU 180 H -0.00 0.39 0.13 -0.55 8.37 8.34 1brvA31 LEU 180 HA -0.01 0.08 0.05 -0.75 4.35 3.72 1brvA31 LEU 180 HB2 -0.00 0.02 0.15 -0.04 1.64 1.76 1brvA31 LEU 180 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 1brvA31 LEU 180 HG -0.00 0.06 -0.05 -0.04 1.64 1.60 1brvA31 LEU 180 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1brvA31 LEU 180 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 1brvA31 ALA 181 H -0.01 0.06 -0.35 -0.55 8.40 7.56 1brvA31 ALA 181 HA -0.01 0.16 0.61 -0.75 4.34 4.34 1brvA31 ALA 181 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1brvA31 CYS 182 H -0.01 0.09 -0.15 -0.55 8.50 7.89 1brvA31 CYS 182 HA -0.01 0.07 0.44 -0.75 4.58 4.33 1brvA31 CYS 182 HB2 -0.00 -0.01 0.13 -0.04 2.97 3.04 1brvA31 CYS 182 HB3 -0.01 0.03 0.18 -0.04 2.97 3.13 1brvA31 LEU 183 H -0.01 0.53 -0.08 -0.55 8.37 8.26 1brvA31 LEU 183 HA -0.02 0.01 0.39 -0.75 4.35 3.97 1brvA31 LEU 183 HB2 -0.01 0.04 -0.08 -0.04 1.64 1.55 1brvA31 LEU 183 HB3 -0.01 0.04 -0.10 -0.04 1.64 1.53 1brvA31 LEU 183 HG -0.01 -0.02 -0.13 -0.04 1.64 1.44 1brvA31 LEU 183 HD13 -0.01 -0.00 -0.33 -0.04 0.93 0.55 1brvA31 LEU 183 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1brvA31 SER 184 H -0.02 0.12 -0.57 -0.55 8.46 7.45 1brvA31 SER 184 HA -0.03 0.05 0.62 -0.75 4.49 4.38 1brvA31 SER 184 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 1brvA31 SER 184 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 1brvA31 LEU 185 H -0.04 0.27 -0.17 -0.55 8.37 7.89 1brvA31 LEU 185 HA -0.06 0.07 0.67 -0.75 4.35 4.28 1brvA31 LEU 185 HB2 -0.04 0.07 0.08 -0.04 1.64 1.71 1brvA31 LEU 185 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.59 1brvA31 LEU 185 HG -0.02 0.26 0.09 -0.04 1.64 1.92 1brvA31 LEU 185 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1brvA31 LEU 185 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1brvA31 CYS 186 H -0.08 0.29 -0.17 -0.55 8.50 8.00 1brvA31 CYS 186 HA -0.21 -0.02 0.12 -0.75 4.58 3.71 1brvA31 CYS 186 HB2 -0.05 -0.34 0.09 -0.04 2.97 2.63 1brvA31 CYS 186 HB3 -0.05 0.19 0.08 -0.04 2.97 3.16 1brvA31 HIS 187 H -0.40 0.10 0.06 -0.55 8.41 7.62 1brvA31 HIS 187 HA 0.00 0.15 0.74 -0.75 4.63 4.76 1brvA31 HIS 187 HB2 0.00 -0.03 0.13 -0.04 3.26 3.32 1brvA31 HIS 187 HB3 0.00 0.02 0.06 -0.04 3.20 3.24 1brvA31 HIS 187 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 1brvA31 HIS 187 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1brvA31 ILE 188 H 0.00 0.26 0.12 -0.55 8.25 8.08 1brvA31 ILE 188 HA 0.01 0.09 0.58 -0.75 4.18 4.10 1brvA31 ILE 188 HB -0.01 0.11 -0.03 -0.04 1.89 1.92 1brvA31 ILE 188 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 1brvA31 ILE 188 HG13 -0.00 -0.03 0.05 -0.04 1.21 1.19 1brvA31 ILE 188 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 1brvA31 ILE 188 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1brvA31 GLU 189 H 0.04 0.06 -0.02 -0.55 8.60 8.13 1brvA31 GLU 189 HA 0.02 0.15 0.29 -0.75 4.29 3.99 1brvA31 GLU 189 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 1brvA31 GLU 189 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1brvA31 GLU 189 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1brvA31 GLU 189 HG3 0.02 0.03 0.03 -0.04 2.34 2.38