============================================================================= 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 5.270 -3.167 -2.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA4 VAL 171 H 0.03 0.13 0.03 -0.55 8.24 7.87 1brvA4 VAL 171 HA -0.02 -0.02 0.08 -0.75 4.13 3.42 1brvA4 VAL 171 HB -0.07 -0.04 -0.35 -0.04 2.12 1.63 1brvA4 VAL 171 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1brvA4 VAL 171 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1brvA4 PRO 172 HA 0.01 0.15 0.73 -0.51 4.44 4.82 1brvA4 PRO 172 HB2 0.00 -0.05 0.04 -0.04 2.28 2.24 1brvA4 PRO 172 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 1brvA4 PRO 172 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 1brvA4 PRO 172 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1brvA4 PRO 172 HD2 -0.01 0.09 0.13 -0.04 3.68 3.86 1brvA4 PRO 172 HD3 0.00 0.22 0.11 -0.04 3.65 3.95 1brvA4 CYS 173 H -0.02 0.31 0.16 -0.55 8.50 8.39 1brvA4 CYS 173 HA -0.03 0.02 0.32 -0.75 4.58 4.14 1brvA4 CYS 173 HB2 -0.02 0.19 0.08 -0.04 2.97 3.19 1brvA4 CYS 173 HB3 -0.01 0.04 -0.03 -0.04 2.97 2.93 1brvA4 SER 174 H -0.00 0.11 -0.27 -0.55 8.46 7.76 1brvA4 SER 174 HA -0.00 0.08 0.47 -0.75 4.49 4.29 1brvA4 SER 174 HB2 0.00 0.05 0.06 -0.04 3.95 4.03 1brvA4 SER 174 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1brvA4 THR 175 H -0.01 0.29 -0.45 -0.55 8.28 7.57 1brvA4 THR 175 HA -0.00 0.18 0.73 -0.75 4.39 4.54 1brvA4 THR 175 HB -0.00 0.00 0.07 -0.04 4.32 4.35 1brvA4 THR 175 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1brvA4 CYS 176 H -0.01 0.21 -0.08 -0.55 8.50 8.07 1brvA4 CYS 176 HA -0.01 0.10 0.57 -0.75 4.58 4.48 1brvA4 CYS 176 HB2 -0.02 0.09 0.03 -0.04 2.97 3.03 1brvA4 CYS 176 HB3 -0.02 -0.12 -0.05 -0.04 2.97 2.74 1brvA4 GLU 177 H -0.01 0.29 -0.04 -0.55 8.60 8.30 1brvA4 GLU 177 HA -0.01 0.06 0.24 -0.75 4.29 3.84 1brvA4 GLU 177 HB2 -0.00 0.11 -0.29 -0.04 2.09 1.86 1brvA4 GLU 177 HB3 -0.00 0.00 0.08 -0.04 1.99 2.02 1brvA4 GLU 177 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 1brvA4 GLU 177 HG3 -0.00 -0.07 -0.43 -0.04 2.34 1.79 1brvA4 GLY 178 H -0.01 -0.04 -0.25 -0.55 8.43 7.58 1brvA4 GLY 178 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 1brvA4 GLY 178 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 1brvA4 ASN 179 H -0.01 0.05 -0.30 -0.55 8.53 7.72 1brvA4 ASN 179 HA -0.01 0.14 0.79 -0.75 4.76 4.92 1brvA4 ASN 179 HB2 -0.01 0.29 0.13 -0.04 2.88 3.25 1brvA4 ASN 179 HB3 -0.01 -0.21 0.23 -0.04 2.79 2.75 1brvA4 ASN 179 HD21 -0.01 0.10 0.03 -0.04 7.03 7.12 1brvA4 ASN 179 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 1brvA4 LEU 180 H -0.01 0.38 0.12 -0.55 8.37 8.31 1brvA4 LEU 180 HA -0.01 0.08 0.04 -0.75 4.35 3.71 1brvA4 LEU 180 HB2 -0.01 0.02 0.13 -0.04 1.64 1.75 1brvA4 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.67 1brvA4 LEU 180 HG -0.01 0.06 -0.08 -0.04 1.64 1.58 1brvA4 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA4 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1brvA4 ALA 181 H -0.01 0.07 -0.29 -0.55 8.40 7.62 1brvA4 ALA 181 HA -0.01 0.18 0.63 -0.75 4.34 4.38 1brvA4 ALA 181 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 1brvA4 CYS 182 H -0.01 0.09 -0.16 -0.55 8.50 7.87 1brvA4 CYS 182 HA -0.02 0.09 0.45 -0.75 4.58 4.34 1brvA4 CYS 182 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1brvA4 CYS 182 HB3 -0.02 0.03 0.17 -0.04 2.97 3.11 1brvA4 LEU 183 H -0.02 0.54 -0.12 -0.55 8.37 8.23 1brvA4 LEU 183 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 1brvA4 LEU 183 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.55 1brvA4 LEU 183 HB3 -0.02 0.06 -0.11 -0.04 1.64 1.53 1brvA4 LEU 183 HG -0.02 -0.02 -0.12 -0.04 1.64 1.45 1brvA4 LEU 183 HD13 -0.01 0.00 -0.27 -0.04 0.93 0.61 1brvA4 LEU 183 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 1brvA4 SER 184 H -0.03 0.07 -0.59 -0.55 8.46 7.36 1brvA4 SER 184 HA -0.04 0.08 0.62 -0.75 4.49 4.40 1brvA4 SER 184 HB2 -0.02 0.06 0.17 -0.04 3.95 4.13 1brvA4 SER 184 HB3 -0.02 0.03 0.16 -0.04 3.93 4.05 1brvA4 LEU 185 H -0.05 0.13 -0.39 -0.55 8.37 7.51 1brvA4 LEU 185 HA -0.05 0.08 0.72 -0.75 4.35 4.34 1brvA4 LEU 185 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 1brvA4 LEU 185 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.54 1brvA4 LEU 185 HG -0.03 0.23 0.06 -0.04 1.64 1.86 1brvA4 LEU 185 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1brvA4 LEU 185 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1brvA4 CYS 186 H -0.10 0.28 -0.09 -0.55 8.50 8.04 1brvA4 CYS 186 HA -0.34 0.18 0.67 -0.75 4.58 4.33 1brvA4 CYS 186 HB2 -0.11 -0.19 0.07 -0.04 2.97 2.70 1brvA4 CYS 186 HB3 -0.08 -0.09 -0.46 -0.04 2.97 2.30 1brvA4 HIS 187 H -0.52 0.17 0.19 -0.55 8.41 7.71 1brvA4 HIS 187 HA 0.00 0.17 0.74 -0.75 4.63 4.79 1brvA4 HIS 187 HB2 0.00 -0.05 0.17 -0.04 3.26 3.34 1brvA4 HIS 187 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 1brvA4 HIS 187 HD2 0.00 0.04 -0.05 -0.04 6.97 6.91 1brvA4 HIS 187 HE1 0.00 0.02 0.06 -0.04 7.75 7.78 1brvA4 ILE 188 H -0.01 0.32 0.12 -0.55 8.25 8.13 1brvA4 ILE 188 HA 0.00 0.09 0.53 -0.75 4.18 4.05 1brvA4 ILE 188 HB -0.02 0.13 -0.02 -0.04 1.89 1.93 1brvA4 ILE 188 HG12 -0.00 0.00 0.07 -0.04 1.49 1.51 1brvA4 ILE 188 HG13 -0.01 -0.04 0.03 -0.04 1.21 1.14 1brvA4 ILE 188 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 1brvA4 ILE 188 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1brvA4 GLU 189 H 0.05 0.19 -0.20 -0.55 8.60 8.10 1brvA4 GLU 189 HA 0.02 0.18 0.39 -0.75 4.29 4.12 1brvA4 GLU 189 HB2 0.01 0.07 -0.23 -0.04 2.09 1.90 1brvA4 GLU 189 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1brvA4 GLU 189 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1brvA4 GLU 189 HG3 0.01 0.03 0.05 -0.04 2.34 2.40