============================================================================= 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 4.709 -3.391 1.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brvA44 VAL 171 H 0.02 0.09 0.03 -0.55 8.24 7.84 1brvA44 VAL 171 HA -0.01 -0.04 0.09 -0.75 4.13 3.42 1brvA44 VAL 171 HB -0.08 -0.05 -0.18 -0.04 2.12 1.77 1brvA44 VAL 171 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 1brvA44 VAL 171 HG23 -0.16 -0.01 -0.11 -0.04 0.95 0.63 1brvA44 PRO 172 HA 0.19 -0.03 0.41 -0.51 4.44 4.50 1brvA44 PRO 172 HB2 0.06 -0.05 0.06 -0.04 2.28 2.32 1brvA44 PRO 172 HB3 0.12 0.04 0.12 -0.04 2.02 2.26 1brvA44 PRO 172 HG2 0.07 0.07 0.07 -0.04 2.03 2.20 1brvA44 PRO 172 HG3 0.20 0.05 0.10 -0.04 2.03 2.34 1brvA44 PRO 172 HD2 0.07 0.13 0.12 -0.04 3.68 3.95 1brvA44 PRO 172 HD3 0.15 0.16 0.16 -0.04 3.65 4.08 1brvA44 CYS 173 H 0.05 0.32 0.23 -0.55 8.50 8.55 1brvA44 CYS 173 HA 0.01 0.06 0.35 -0.75 4.58 4.24 1brvA44 CYS 173 HB2 0.02 0.12 0.13 -0.04 2.97 3.19 1brvA44 CYS 173 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 1brvA44 SER 174 H 0.03 0.10 -0.10 -0.55 8.46 7.94 1brvA44 SER 174 HA 0.01 0.10 0.53 -0.75 4.49 4.38 1brvA44 SER 174 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 1brvA44 SER 174 HB3 0.02 -0.01 0.11 -0.04 3.93 4.00 1brvA44 THR 175 H 0.02 0.23 -0.50 -0.55 8.28 7.48 1brvA44 THR 175 HA 0.01 0.17 0.71 -0.75 4.39 4.53 1brvA44 THR 175 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1brvA44 THR 175 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1brvA44 CYS 176 H 0.01 0.17 -0.08 -0.55 8.50 8.05 1brvA44 CYS 176 HA 0.00 0.10 0.56 -0.75 4.58 4.49 1brvA44 CYS 176 HB2 0.00 0.05 0.04 -0.04 2.97 3.02 1brvA44 CYS 176 HB3 -0.00 -0.15 -0.03 -0.04 2.97 2.74 1brvA44 GLU 177 H 0.00 0.32 -0.05 -0.55 8.60 8.33 1brvA44 GLU 177 HA 0.00 0.07 0.25 -0.75 4.29 3.86 1brvA44 GLU 177 HB2 0.00 0.11 -0.30 -0.04 2.09 1.86 1brvA44 GLU 177 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1brvA44 GLU 177 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 1brvA44 GLU 177 HG3 0.01 -0.08 -0.42 -0.04 2.34 1.81 1brvA44 GLY 178 H 0.00 -0.03 -0.22 -0.55 8.43 7.64 1brvA44 GLY 178 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 1brvA44 GLY 178 HA3 0.00 0.21 0.74 -0.51 4.01 4.45 1brvA44 ASN 179 H -0.00 0.05 -0.32 -0.55 8.53 7.72 1brvA44 ASN 179 HA -0.00 0.14 0.78 -0.75 4.76 4.93 1brvA44 ASN 179 HB2 -0.00 0.29 0.12 -0.04 2.88 3.25 1brvA44 ASN 179 HB3 -0.00 -0.21 0.22 -0.04 2.79 2.76 1brvA44 ASN 179 HD21 -0.00 0.10 0.03 -0.04 7.03 7.11 1brvA44 ASN 179 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1brvA44 LEU 180 H -0.00 0.39 0.12 -0.55 8.37 8.33 1brvA44 LEU 180 HA -0.01 0.08 0.07 -0.75 4.35 3.74 1brvA44 LEU 180 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 1brvA44 LEU 180 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1brvA44 LEU 180 HG -0.00 0.05 -0.06 -0.04 1.64 1.58 1brvA44 LEU 180 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1brvA44 LEU 180 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1brvA44 ALA 181 H -0.01 0.06 -0.33 -0.55 8.40 7.58 1brvA44 ALA 181 HA -0.01 0.16 0.60 -0.75 4.34 4.34 1brvA44 ALA 181 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1brvA44 CYS 182 H -0.01 0.09 -0.15 -0.55 8.50 7.88 1brvA44 CYS 182 HA -0.02 0.07 0.44 -0.75 4.58 4.32 1brvA44 CYS 182 HB2 -0.01 -0.00 0.13 -0.04 2.97 3.05 1brvA44 CYS 182 HB3 -0.01 0.02 0.17 -0.04 2.97 3.12 1brvA44 LEU 183 H -0.01 0.53 -0.08 -0.55 8.37 8.26 1brvA44 LEU 183 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 1brvA44 LEU 183 HB2 -0.01 0.05 -0.07 -0.04 1.64 1.57 1brvA44 LEU 183 HB3 -0.01 0.05 -0.10 -0.04 1.64 1.54 1brvA44 LEU 183 HG -0.00 -0.02 -0.11 -0.04 1.64 1.46 1brvA44 LEU 183 HD13 -0.00 -0.00 -0.32 -0.04 0.93 0.56 1brvA44 LEU 183 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 1brvA44 SER 184 H -0.02 0.13 -0.56 -0.55 8.46 7.46 1brvA44 SER 184 HA -0.02 0.06 0.63 -0.75 4.49 4.40 1brvA44 SER 184 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 1brvA44 SER 184 HB3 -0.02 0.05 0.17 -0.04 3.93 4.09 1brvA44 LEU 185 H -0.04 0.27 -0.17 -0.55 8.37 7.89 1brvA44 LEU 185 HA -0.06 0.07 0.68 -0.75 4.35 4.29 1brvA44 LEU 185 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 1brvA44 LEU 185 HB3 -0.06 -0.07 0.09 -0.04 1.64 1.56 1brvA44 LEU 185 HG -0.03 0.26 0.08 -0.04 1.64 1.91 1brvA44 LEU 185 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 1brvA44 LEU 185 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1brvA44 CYS 186 H -0.08 0.31 -0.13 -0.55 8.50 8.05 1brvA44 CYS 186 HA -0.27 -0.01 0.11 -0.75 4.58 3.65 1brvA44 CYS 186 HB2 -0.04 -0.37 0.12 -0.04 2.97 2.63 1brvA44 CYS 186 HB3 -0.05 0.19 0.09 -0.04 2.97 3.16 1brvA44 HIS 187 H -0.49 0.07 0.05 -0.55 8.41 7.49 1brvA44 HIS 187 HA 0.00 0.20 0.70 -0.75 4.63 4.78 1brvA44 HIS 187 HB2 0.00 -0.07 0.01 -0.04 3.26 3.16 1brvA44 HIS 187 HB3 0.00 0.08 0.03 -0.04 3.20 3.27 1brvA44 HIS 187 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1brvA44 HIS 187 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1brvA44 ILE 188 H 0.04 0.27 0.07 -0.55 8.25 8.08 1brvA44 ILE 188 HA 0.03 0.02 0.53 -0.75 4.18 4.01 1brvA44 ILE 188 HB 0.02 0.03 0.19 -0.04 1.89 2.08 1brvA44 ILE 188 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 1brvA44 ILE 188 HG13 -0.00 0.07 -0.17 -0.04 1.21 1.07 1brvA44 ILE 188 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 1brvA44 ILE 188 HD13 -0.00 0.02 0.01 -0.04 0.88 0.86 1brvA44 GLU 189 H 0.05 0.29 0.07 -0.55 8.60 8.46 1brvA44 GLU 189 HA 0.02 0.18 0.33 -0.75 4.29 4.07 1brvA44 GLU 189 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1brvA44 GLU 189 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1brvA44 GLU 189 HG2 0.01 0.04 -0.10 -0.04 2.34 2.26 1brvA44 GLU 189 HG3 0.06 -0.01 -0.22 -0.04 2.34 2.14