============================================================================= 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 4.552 -3.934 0.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA15 VAL 171 H 0.04 0.13 0.02 -0.55 8.24 7.87 1brvA15 VAL 171 HA -0.03 -0.01 0.06 -0.75 4.13 3.39 1brvA15 VAL 171 HB -0.13 -0.05 -0.30 -0.04 2.12 1.59 1brvA15 VAL 171 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.87 1brvA15 VAL 171 HG23 -0.19 0.00 0.02 -0.04 0.95 0.75 1brvA15 PRO 172 HA 0.12 0.09 0.83 -0.51 4.44 4.97 1brvA15 PRO 172 HB2 0.05 -0.02 0.08 -0.04 2.28 2.35 1brvA15 PRO 172 HB3 0.10 0.08 0.08 -0.04 2.02 2.23 1brvA15 PRO 172 HG2 0.03 -0.04 0.13 -0.04 2.03 2.10 1brvA15 PRO 172 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1brvA15 PRO 172 HD2 0.02 0.10 0.15 -0.04 3.68 3.90 1brvA15 PRO 172 HD3 0.05 0.20 0.09 -0.04 3.65 3.95 1brvA15 CYS 173 H 0.03 0.25 0.12 -0.55 8.50 8.35 1brvA15 CYS 173 HA -0.01 0.02 0.26 -0.75 4.58 4.11 1brvA15 CYS 173 HB2 0.01 0.05 -0.28 -0.04 2.97 2.70 1brvA15 CYS 173 HB3 0.01 -0.03 -0.29 -0.04 2.97 2.61 1brvA15 SER 174 H 0.02 0.19 -0.21 -0.55 8.46 7.92 1brvA15 SER 174 HA 0.01 0.05 0.53 -0.75 4.49 4.32 1brvA15 SER 174 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1brvA15 SER 174 HB3 0.02 0.29 0.13 -0.04 3.93 4.33 1brvA15 THR 175 H 0.01 0.30 -0.35 -0.55 8.28 7.69 1brvA15 THR 175 HA 0.01 0.15 0.63 -0.75 4.39 4.42 1brvA15 THR 175 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1brvA15 THR 175 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1brvA15 CYS 176 H 0.00 0.19 -0.23 -0.55 8.50 7.92 1brvA15 CYS 176 HA -0.00 0.13 0.66 -0.75 4.58 4.61 1brvA15 CYS 176 HB2 -0.01 0.06 -0.01 -0.04 2.97 2.97 1brvA15 CYS 176 HB3 -0.01 -0.13 -0.07 -0.04 2.97 2.72 1brvA15 GLU 177 H -0.00 0.34 -0.01 -0.55 8.60 8.39 1brvA15 GLU 177 HA 0.00 0.05 0.27 -0.75 4.29 3.86 1brvA15 GLU 177 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1brvA15 GLU 177 HB3 0.00 0.15 -0.04 -0.04 1.99 2.07 1brvA15 GLU 177 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.22 1brvA15 GLU 177 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 1brvA15 GLY 178 H -0.00 -0.04 -0.30 -0.55 8.43 7.55 1brvA15 GLY 178 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.74 1brvA15 GLY 178 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 1brvA15 ASN 179 H -0.00 0.12 -0.27 -0.55 8.53 7.82 1brvA15 ASN 179 HA -0.00 0.13 0.78 -0.75 4.76 4.91 1brvA15 ASN 179 HB2 -0.00 0.28 0.15 -0.04 2.88 3.26 1brvA15 ASN 179 HB3 -0.01 -0.21 0.24 -0.04 2.79 2.77 1brvA15 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.11 1brvA15 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA15 LEU 180 H -0.01 0.39 0.13 -0.55 8.37 8.33 1brvA15 LEU 180 HA -0.01 0.07 0.02 -0.75 4.35 3.68 1brvA15 LEU 180 HB2 -0.01 0.02 0.14 -0.04 1.64 1.76 1brvA15 LEU 180 HB3 -0.01 0.06 0.01 -0.04 1.64 1.67 1brvA15 LEU 180 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 1brvA15 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA15 LEU 180 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 1brvA15 ALA 181 H -0.01 0.06 -0.34 -0.55 8.40 7.56 1brvA15 ALA 181 HA -0.01 0.17 0.62 -0.75 4.34 4.36 1brvA15 ALA 181 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1brvA15 CYS 182 H -0.01 0.09 -0.16 -0.55 8.50 7.88 1brvA15 CYS 182 HA -0.02 0.08 0.43 -0.75 4.58 4.31 1brvA15 CYS 182 HB2 -0.01 0.00 0.12 -0.04 2.97 3.04 1brvA15 CYS 182 HB3 -0.01 0.02 0.16 -0.04 2.97 3.11 1brvA15 LEU 183 H -0.01 0.52 -0.14 -0.55 8.37 8.19 1brvA15 LEU 183 HA -0.02 -0.02 0.35 -0.75 4.35 3.90 1brvA15 LEU 183 HB2 -0.01 0.05 -0.10 -0.04 1.64 1.54 1brvA15 LEU 183 HB3 -0.01 0.06 -0.13 -0.04 1.64 1.51 1brvA15 LEU 183 HG -0.01 -0.02 -0.16 -0.04 1.64 1.41 1brvA15 LEU 183 HD13 -0.01 0.00 -0.33 -0.04 0.93 0.56 1brvA15 LEU 183 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1brvA15 SER 184 H -0.02 0.13 -0.52 -0.55 8.46 7.50 1brvA15 SER 184 HA -0.02 0.05 0.53 -0.75 4.49 4.29 1brvA15 SER 184 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1brvA15 SER 184 HB3 -0.01 0.12 0.20 -0.04 3.93 4.19 1brvA15 LEU 185 H -0.04 0.23 -0.28 -0.55 8.37 7.73 1brvA15 LEU 185 HA -0.06 0.07 0.61 -0.75 4.35 4.22 1brvA15 LEU 185 HB2 -0.05 0.03 0.03 -0.04 1.64 1.60 1brvA15 LEU 185 HB3 -0.05 -0.05 0.07 -0.04 1.64 1.56 1brvA15 LEU 185 HG -0.03 0.25 0.08 -0.04 1.64 1.90 1brvA15 LEU 185 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1brvA15 LEU 185 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1brvA15 CYS 186 H -0.09 0.17 -0.21 -0.55 8.50 7.82 1brvA15 CYS 186 HA -0.35 0.21 0.39 -0.75 4.58 4.08 1brvA15 CYS 186 HB2 -0.10 -0.24 -0.01 -0.04 2.97 2.57 1brvA15 CYS 186 HB3 -0.07 0.07 -0.12 -0.04 2.97 2.81 1brvA15 HIS 187 H -0.60 0.21 0.23 -0.55 8.41 7.71 1brvA15 HIS 187 HA 0.00 0.23 0.81 -0.75 4.63 4.91 1brvA15 HIS 187 HB2 0.00 -0.16 0.19 -0.04 3.26 3.25 1brvA15 HIS 187 HB3 0.00 0.04 0.11 -0.04 3.20 3.31 1brvA15 HIS 187 HD2 0.00 0.03 -0.01 -0.04 6.97 6.95 1brvA15 HIS 187 HE1 0.00 -0.05 -0.12 -0.04 7.75 7.53 1brvA15 ILE 188 H 0.16 0.11 0.21 -0.55 8.25 8.18 1brvA15 ILE 188 HA 0.03 0.20 0.71 -0.75 4.18 4.37 1brvA15 ILE 188 HB 0.05 0.12 -0.27 -0.04 1.89 1.75 1brvA15 ILE 188 HG12 0.02 -0.09 -0.01 -0.04 1.49 1.38 1brvA15 ILE 188 HG13 0.02 0.03 0.13 -0.04 1.21 1.34 1brvA15 ILE 188 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.88 1brvA15 ILE 188 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1brvA15 GLU 189 H 0.02 0.22 0.04 -0.55 8.60 8.33 1brvA15 GLU 189 HA 0.02 -0.03 0.22 -0.75 4.29 3.74 1brvA15 GLU 189 HB2 0.01 0.04 0.06 -0.04 2.09 2.17 1brvA15 GLU 189 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1brvA15 GLU 189 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1brvA15 GLU 189 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34