============================================================================= 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 4.917 -3.393 1.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA48 VAL 171 H 0.04 0.10 0.04 -0.55 8.24 7.86 1brvA48 VAL 171 HA 0.01 -0.04 0.06 -0.75 4.13 3.41 1brvA48 VAL 171 HB -0.05 -0.05 -0.11 -0.04 2.12 1.88 1brvA48 VAL 171 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.92 1brvA48 VAL 171 HG23 -0.08 -0.00 -0.12 -0.04 0.95 0.71 1brvA48 PRO 172 HA 0.19 -0.03 0.37 -0.51 4.44 4.47 1brvA48 PRO 172 HB2 0.07 -0.03 0.06 -0.04 2.28 2.35 1brvA48 PRO 172 HB3 0.17 0.07 0.14 -0.04 2.02 2.36 1brvA48 PRO 172 HG2 0.04 -0.02 0.08 -0.04 2.03 2.10 1brvA48 PRO 172 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 1brvA48 PRO 172 HD2 0.06 0.13 0.12 -0.04 3.68 3.94 1brvA48 PRO 172 HD3 0.12 0.14 0.16 -0.04 3.65 4.03 1brvA48 CYS 173 H 0.05 0.32 0.22 -0.55 8.50 8.54 1brvA48 CYS 173 HA 0.01 0.03 0.28 -0.75 4.58 4.15 1brvA48 CYS 173 HB2 0.02 0.17 0.11 -0.04 2.97 3.22 1brvA48 CYS 173 HB3 0.01 0.02 0.04 -0.04 2.97 3.00 1brvA48 SER 174 H 0.03 0.13 -0.13 -0.55 8.46 7.94 1brvA48 SER 174 HA 0.01 0.09 0.53 -0.75 4.49 4.36 1brvA48 SER 174 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1brvA48 SER 174 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1brvA48 THR 175 H 0.02 0.27 -0.37 -0.55 8.28 7.66 1brvA48 THR 175 HA 0.01 0.15 0.66 -0.75 4.39 4.46 1brvA48 THR 175 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 1brvA48 THR 175 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 1brvA48 CYS 176 H 0.01 0.17 -0.14 -0.55 8.50 7.99 1brvA48 CYS 176 HA 0.00 0.08 0.56 -0.75 4.58 4.47 1brvA48 CYS 176 HB2 0.00 0.06 -0.01 -0.04 2.97 2.98 1brvA48 CYS 176 HB3 -0.00 -0.15 -0.05 -0.04 2.97 2.73 1brvA48 GLU 177 H 0.01 0.40 -0.06 -0.55 8.60 8.40 1brvA48 GLU 177 HA 0.00 0.07 0.25 -0.75 4.29 3.86 1brvA48 GLU 177 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 1brvA48 GLU 177 HB3 0.01 0.19 -0.13 -0.04 1.99 2.02 1brvA48 GLU 177 HG2 0.00 0.13 -0.61 -0.04 2.34 1.83 1brvA48 GLU 177 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 1brvA48 GLY 178 H 0.00 -0.03 -0.27 -0.55 8.43 7.59 1brvA48 GLY 178 HA2 0.00 -0.00 0.26 -0.51 4.01 3.76 1brvA48 GLY 178 HA3 0.00 0.22 0.77 -0.51 4.01 4.49 1brvA48 ASN 179 H -0.00 0.12 -0.27 -0.55 8.53 7.83 1brvA48 ASN 179 HA -0.00 0.13 0.78 -0.75 4.76 4.91 1brvA48 ASN 179 HB2 -0.00 0.28 0.15 -0.04 2.88 3.27 1brvA48 ASN 179 HB3 -0.00 -0.21 0.24 -0.04 2.79 2.77 1brvA48 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.12 1brvA48 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA48 LEU 180 H -0.00 0.39 0.13 -0.55 8.37 8.34 1brvA48 LEU 180 HA -0.01 0.08 0.04 -0.75 4.35 3.71 1brvA48 LEU 180 HB2 -0.00 0.02 0.15 -0.04 1.64 1.76 1brvA48 LEU 180 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 1brvA48 LEU 180 HG -0.00 0.06 -0.05 -0.04 1.64 1.61 1brvA48 LEU 180 HD13 -0.00 0.01 0.01 -0.04 0.93 0.92 1brvA48 LEU 180 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1brvA48 ALA 181 H -0.01 0.06 -0.34 -0.55 8.40 7.56 1brvA48 ALA 181 HA -0.01 0.16 0.61 -0.75 4.34 4.34 1brvA48 ALA 181 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1brvA48 CYS 182 H -0.01 0.09 -0.15 -0.55 8.50 7.89 1brvA48 CYS 182 HA -0.01 0.07 0.45 -0.75 4.58 4.34 1brvA48 CYS 182 HB2 -0.00 -0.00 0.12 -0.04 2.97 3.05 1brvA48 CYS 182 HB3 -0.00 0.03 0.17 -0.04 2.97 3.13 1brvA48 LEU 183 H -0.01 0.54 -0.09 -0.55 8.37 8.26 1brvA48 LEU 183 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 1brvA48 LEU 183 HB2 -0.01 0.05 -0.08 -0.04 1.64 1.56 1brvA48 LEU 183 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.53 1brvA48 LEU 183 HG -0.00 -0.02 -0.14 -0.04 1.64 1.43 1brvA48 LEU 183 HD13 -0.00 0.00 -0.34 -0.04 0.93 0.55 1brvA48 LEU 183 HD23 0.00 -0.00 0.01 -0.04 0.89 0.85 1brvA48 SER 184 H -0.02 0.09 -0.61 -0.55 8.46 7.38 1brvA48 SER 184 HA -0.02 0.05 0.62 -0.75 4.49 4.39 1brvA48 SER 184 HB2 -0.02 0.06 0.19 -0.04 3.95 4.14 1brvA48 SER 184 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.87 1brvA48 LEU 185 H -0.03 0.25 -0.15 -0.55 8.37 7.90 1brvA48 LEU 185 HA -0.06 0.06 0.64 -0.75 4.35 4.23 1brvA48 LEU 185 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 1brvA48 LEU 185 HB3 -0.05 -0.07 0.08 -0.04 1.64 1.56 1brvA48 LEU 185 HG -0.02 0.25 0.10 -0.04 1.64 1.93 1brvA48 LEU 185 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.82 1brvA48 LEU 185 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1brvA48 CYS 186 H -0.07 0.33 -0.10 -0.55 8.50 8.12 1brvA48 CYS 186 HA -0.23 0.01 0.17 -0.75 4.58 3.77 1brvA48 CYS 186 HB2 -0.02 -0.35 0.17 -0.04 2.97 2.72 1brvA48 CYS 186 HB3 -0.03 0.14 0.10 -0.04 2.97 3.14 1brvA48 HIS 187 H -0.40 0.07 0.05 -0.55 8.41 7.59 1brvA48 HIS 187 HA 0.00 0.18 0.68 -0.75 4.63 4.73 1brvA48 HIS 187 HB2 0.00 -0.07 0.09 -0.04 3.26 3.25 1brvA48 HIS 187 HB3 0.00 0.06 0.04 -0.04 3.20 3.25 1brvA48 HIS 187 HD2 0.00 0.04 -0.02 -0.04 6.97 6.94 1brvA48 HIS 187 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1brvA48 ILE 188 H 0.03 0.25 0.12 -0.55 8.25 8.10 1brvA48 ILE 188 HA 0.03 0.03 0.62 -0.75 4.18 4.10 1brvA48 ILE 188 HB 0.01 0.02 0.15 -0.04 1.89 2.03 1brvA48 ILE 188 HG12 -0.00 -0.03 -0.09 -0.04 1.49 1.33 1brvA48 ILE 188 HG13 -0.01 0.08 -0.22 -0.04 1.21 1.02 1brvA48 ILE 188 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1brvA48 ILE 188 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 1brvA48 GLU 189 H 0.03 0.22 0.09 -0.55 8.60 8.40 1brvA48 GLU 189 HA 0.02 0.18 0.43 -0.75 4.29 4.16 1brvA48 GLU 189 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1brvA48 GLU 189 HB3 0.03 0.11 -0.21 -0.04 1.99 1.88 1brvA48 GLU 189 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 1brvA48 GLU 189 HG3 0.01 0.02 -0.06 -0.04 2.34 2.28