============================================================================= 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 6.374 -3.131 -0.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA47 VAL 171 H 0.06 0.13 0.02 -0.55 8.24 7.90 1brvA47 VAL 171 HA 0.01 -0.01 0.11 -0.75 4.13 3.49 1brvA47 VAL 171 HB -0.03 -0.06 -0.26 -0.04 2.12 1.73 1brvA47 VAL 171 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 1brvA47 VAL 171 HG23 0.14 0.01 0.02 -0.04 0.95 1.08 1brvA47 PRO 172 HA 0.01 0.17 0.87 -0.51 4.44 4.98 1brvA47 PRO 172 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1brvA47 PRO 172 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1brvA47 PRO 172 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1brvA47 PRO 172 HG3 0.02 0.08 -0.02 -0.04 2.03 2.06 1brvA47 PRO 172 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 1brvA47 PRO 172 HD3 0.02 0.23 0.13 -0.04 3.65 3.98 1brvA47 CYS 173 H -0.03 0.50 0.24 -0.55 8.50 8.66 1brvA47 CYS 173 HA -0.02 0.01 0.40 -0.75 4.58 4.21 1brvA47 CYS 173 HB2 -0.04 0.18 0.09 -0.04 2.97 3.16 1brvA47 CYS 173 HB3 -0.02 0.01 0.01 -0.04 2.97 2.93 1brvA47 SER 174 H -0.00 0.14 -0.14 -0.55 8.46 7.92 1brvA47 SER 174 HA -0.00 0.07 0.50 -0.75 4.49 4.30 1brvA47 SER 174 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1brvA47 SER 174 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1brvA47 THR 175 H -0.00 0.23 -0.60 -0.55 8.28 7.35 1brvA47 THR 175 HA -0.00 0.19 0.77 -0.75 4.39 4.59 1brvA47 THR 175 HB 0.00 -0.01 0.08 -0.04 4.32 4.36 1brvA47 THR 175 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1brvA47 CYS 176 H -0.01 0.20 0.04 -0.55 8.50 8.19 1brvA47 CYS 176 HA -0.01 0.10 0.54 -0.75 4.58 4.46 1brvA47 CYS 176 HB2 -0.01 0.08 0.05 -0.04 2.97 3.05 1brvA47 CYS 176 HB3 -0.01 -0.14 -0.02 -0.04 2.97 2.76 1brvA47 GLU 177 H -0.01 0.22 -0.12 -0.55 8.60 8.15 1brvA47 GLU 177 HA -0.00 0.07 0.23 -0.75 4.29 3.83 1brvA47 GLU 177 HB2 -0.00 0.11 -0.42 -0.04 2.09 1.74 1brvA47 GLU 177 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1brvA47 GLU 177 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1brvA47 GLU 177 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1brvA47 GLY 178 H -0.01 -0.03 -0.25 -0.55 8.43 7.60 1brvA47 GLY 178 HA2 -0.01 0.00 0.24 -0.51 4.01 3.73 1brvA47 GLY 178 HA3 -0.00 0.20 0.70 -0.51 4.01 4.40 1brvA47 ASN 179 H -0.01 0.07 -0.30 -0.55 8.53 7.75 1brvA47 ASN 179 HA -0.01 0.14 0.79 -0.75 4.76 4.93 1brvA47 ASN 179 HB2 -0.01 0.29 0.14 -0.04 2.88 3.26 1brvA47 ASN 179 HB3 -0.01 -0.21 0.24 -0.04 2.79 2.78 1brvA47 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.12 1brvA47 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA47 LEU 180 H -0.01 0.39 0.12 -0.55 8.37 8.33 1brvA47 LEU 180 HA -0.01 0.08 0.06 -0.75 4.35 3.73 1brvA47 LEU 180 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1brvA47 LEU 180 HB3 -0.01 0.06 0.02 -0.04 1.64 1.67 1brvA47 LEU 180 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1brvA47 LEU 180 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1brvA47 LEU 180 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1brvA47 ALA 181 H -0.01 0.06 -0.32 -0.55 8.40 7.59 1brvA47 ALA 181 HA -0.01 0.17 0.61 -0.75 4.34 4.35 1brvA47 ALA 181 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1brvA47 CYS 182 H -0.01 0.10 -0.15 -0.55 8.50 7.90 1brvA47 CYS 182 HA -0.01 0.07 0.43 -0.75 4.58 4.31 1brvA47 CYS 182 HB2 -0.01 0.01 0.14 -0.04 2.97 3.07 1brvA47 CYS 182 HB3 -0.01 0.04 0.18 -0.04 2.97 3.14 1brvA47 LEU 183 H -0.02 0.53 -0.11 -0.55 8.37 8.23 1brvA47 LEU 183 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 1brvA47 LEU 183 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.55 1brvA47 LEU 183 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 1brvA47 LEU 183 HG -0.01 -0.02 -0.11 -0.04 1.64 1.45 1brvA47 LEU 183 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.56 1brvA47 LEU 183 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1brvA47 SER 184 H -0.02 0.12 -0.54 -0.55 8.46 7.48 1brvA47 SER 184 HA -0.03 0.07 0.62 -0.75 4.49 4.39 1brvA47 SER 184 HB2 -0.02 0.07 0.17 -0.04 3.95 4.13 1brvA47 SER 184 HB3 -0.02 0.03 0.17 -0.04 3.93 4.07 1brvA47 LEU 185 H -0.03 0.25 -0.19 -0.55 8.37 7.85 1brvA47 LEU 185 HA -0.04 0.08 0.68 -0.75 4.35 4.32 1brvA47 LEU 185 HB2 -0.03 0.01 0.04 -0.04 1.64 1.63 1brvA47 LEU 185 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1brvA47 LEU 185 HG -0.01 0.25 0.06 -0.04 1.64 1.90 1brvA47 LEU 185 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 1brvA47 LEU 185 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1brvA47 CYS 186 H -0.09 0.22 -0.16 -0.55 8.50 7.92 1brvA47 CYS 186 HA -0.22 0.12 0.26 -0.75 4.58 3.99 1brvA47 CYS 186 HB2 -0.10 -0.21 -0.03 -0.04 2.97 2.59 1brvA47 CYS 186 HB3 -0.07 0.10 -0.09 -0.04 2.97 2.87 1brvA47 HIS 187 H -0.40 0.41 0.31 -0.55 8.41 8.18 1brvA47 HIS 187 HA 0.00 0.19 0.79 -0.75 4.63 4.87 1brvA47 HIS 187 HB2 0.00 -0.03 0.06 -0.04 3.26 3.25 1brvA47 HIS 187 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 1brvA47 HIS 187 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1brvA47 HIS 187 HE1 0.00 0.11 0.01 -0.04 7.75 7.83 1brvA47 ILE 188 H 0.04 0.22 0.10 -0.55 8.25 8.06 1brvA47 ILE 188 HA -0.00 0.08 0.45 -0.75 4.18 3.96 1brvA47 ILE 188 HB 0.00 0.05 0.05 -0.04 1.89 1.96 1brvA47 ILE 188 HG12 0.01 -0.01 0.03 -0.04 1.49 1.49 1brvA47 ILE 188 HG13 0.00 -0.00 0.00 -0.04 1.21 1.17 1brvA47 ILE 188 HG23 0.03 0.01 0.13 -0.04 0.93 1.06 1brvA47 ILE 188 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1brvA47 GLU 189 H 0.02 0.42 0.04 -0.55 8.60 8.53 1brvA47 GLU 189 HA 0.03 0.20 0.32 -0.75 4.29 4.08 1brvA47 GLU 189 HB2 0.02 -0.11 0.10 -0.04 2.09 2.07 1brvA47 GLU 189 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1brvA47 GLU 189 HG2 0.05 0.05 -0.10 -0.04 2.34 2.30 1brvA47 GLU 189 HG3 0.08 -0.06 -0.28 -0.04 2.34 2.04