============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 1 0.840 23.443 88.890-111.504 -99.200 -91.000 PHE 3 1.000 18.914 97.130-109.806 -99.200 -91.000 HIS 6 0.900 24.960 102.813 -97.429 -99.200 -91.000 TYR 10 0.840 21.089 101.097-106.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ds5H1 TYR 188 HA -0.05 -0.01 0.09 -0.75 4.56 3.84 1ds5H1 TYR 188 HB2 -0.14 -0.05 0.08 -0.04 3.06 2.91 1ds5H1 TYR 188 HB3 -0.10 -0.05 0.05 -0.04 2.98 2.83 1ds5H1 TYR 188 HD2 -0.04 -0.00 0.01 -0.04 7.15 7.09 1ds5H1 TYR 188 HE2 -0.02 0.00 0.00 -0.04 6.85 6.80 1ds5H1 GLY 189 H -0.16 0.01 0.01 -0.55 8.43 7.75 1ds5H1 GLY 189 HA2 -0.62 -0.06 0.37 -0.51 4.01 3.19 1ds5H1 GLY 189 HA3 -0.15 0.16 0.68 -0.51 4.01 4.19 1ds5H1 PHE 190 H -1.25 0.03 0.11 -0.55 8.34 6.68 1ds5H1 PHE 190 HA 0.02 0.05 0.42 -0.75 4.62 4.36 1ds5H1 PHE 190 HB2 -0.38 0.04 -0.01 -0.04 3.15 2.76 1ds5H1 PHE 190 HB3 -0.10 -0.00 0.11 -0.04 3.06 3.02 1ds5H1 PHE 190 HD2 0.01 0.03 0.19 -0.04 7.28 7.47 1ds5H1 PHE 190 HE2 0.02 -0.02 0.06 -0.04 7.38 7.40 1ds5H1 PHE 190 HZ 0.00 0.00 0.03 -0.04 7.32 7.32 1ds5H1 LYS 191 H 0.27 0.17 0.16 -0.55 8.42 8.46 1ds5H1 LYS 191 HA 0.60 0.18 0.98 -0.75 4.32 5.33 1ds5H1 LYS 191 HB2 0.13 -0.05 -0.01 -0.04 1.87 1.89 1ds5H1 LYS 191 HB3 0.12 0.13 -0.31 -0.04 1.79 1.69 1ds5H1 LYS 191 HG2 0.19 -0.07 -0.33 -0.04 1.46 1.21 1ds5H1 LYS 191 HG3 0.15 0.22 -0.41 -0.04 1.46 1.38 1ds5H1 LYS 191 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 1ds5H1 LYS 191 HD3 0.07 0.11 -0.07 -0.04 1.68 1.75 1ds5H1 LYS 191 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1ds5H1 LYS 191 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1ds5H1 ILE 192 H -0.38 0.56 0.03 -0.55 8.25 7.91 1ds5H1 ILE 192 HA -0.04 0.13 0.94 -0.75 4.18 4.45 1ds5H1 ILE 192 HB -0.44 -0.02 -0.05 -0.04 1.89 1.33 1ds5H1 ILE 192 HG12 -0.19 0.01 -0.36 -0.04 1.49 0.90 1ds5H1 ILE 192 HG13 -0.23 -0.02 -0.01 -0.04 1.21 0.91 1ds5H1 ILE 192 HG23 -0.41 0.01 -0.04 -0.04 0.93 0.45 1ds5H1 ILE 192 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.70 1ds5H1 HIS 193 H -0.14 0.15 0.05 -0.55 8.41 7.92 1ds5H1 HIS 193 HA -0.01 0.00 0.34 -0.75 4.63 4.21 1ds5H1 HIS 193 HB2 -0.06 0.12 -0.06 -0.04 3.26 3.23 1ds5H1 HIS 193 HB3 -0.03 -0.01 0.20 -0.04 3.20 3.32 1ds5H1 HIS 193 HD2 -0.04 0.01 -0.05 -0.04 6.97 6.85 1ds5H1 HIS 193 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 1ds5H1 PRO 194 HA 0.04 0.30 1.06 -0.51 4.44 5.33 1ds5H1 PRO 194 HB2 0.02 -0.00 -0.03 -0.04 2.28 2.22 1ds5H1 PRO 194 HB3 0.03 0.02 -0.10 -0.04 2.02 1.92 1ds5H1 PRO 194 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1ds5H1 PRO 194 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 1ds5H1 PRO 194 HD2 0.02 -0.05 0.38 -0.04 3.68 3.98 1ds5H1 PRO 194 HD3 0.14 -0.02 0.34 -0.04 3.65 4.06 1ds5H1 MET 195 H -0.03 0.17 0.23 -0.55 8.47 8.29 1ds5H1 MET 195 HA 0.02 0.02 0.56 -0.75 4.52 4.37 1ds5H1 MET 195 HB2 -0.05 0.22 0.13 -0.04 2.15 2.41 1ds5H1 MET 195 HB3 -0.01 -0.07 0.15 -0.04 2.03 2.07 1ds5H1 MET 195 HG2 -0.07 0.16 0.26 -0.04 2.63 2.94 1ds5H1 MET 195 HG3 -0.06 -0.02 0.10 -0.04 2.56 2.53 1ds5H1 MET 195 HE3 -0.01 -0.00 0.04 -0.04 2.10 2.09 1ds5H1 ALA 196 H 0.09 0.01 0.17 -0.55 8.40 8.12 1ds5H1 ALA 196 HA 0.42 0.26 0.72 -0.75 4.34 4.98 1ds5H1 ALA 196 HB3 0.34 -0.01 0.08 -0.04 1.41 1.77 1ds5H1 TYR 197 H 0.51 0.28 0.19 -0.55 8.29 8.72 1ds5H1 TYR 197 HA -0.04 0.17 1.18 -0.75 4.56 5.11 1ds5H1 TYR 197 HB2 -0.30 0.11 -0.07 -0.04 3.06 2.77 1ds5H1 TYR 197 HB3 -0.11 -0.05 0.02 -0.04 2.98 2.80 1ds5H1 TYR 197 HD2 -0.04 -0.18 0.04 -0.04 7.15 6.92 1ds5H1 TYR 197 HE2 0.06 0.11 -0.23 -0.04 6.85 6.76 1ds5H1 GLN 198 H 0.06 0.08 0.14 -0.55 8.47 8.20 1ds5H1 GLN 198 HA 0.03 0.02 0.29 -0.75 4.36 3.94 1ds5H1 GLN 198 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 1ds5H1 GLN 198 HB3 0.01 0.01 -0.08 -0.04 2.02 1.92 1ds5H1 GLN 198 HG2 0.00 0.04 0.04 -0.04 2.40 2.45 1ds5H1 GLN 198 HG3 0.00 -0.24 0.23 -0.04 2.39 2.35 1ds5H1 GLN 198 HE21 0.02 -0.02 0.03 -0.04 6.97 6.95 1ds5H1 GLN 198 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1ds5H1 LEU 199 H -0.01 0.13 0.22 -0.55 8.37 8.16 1ds5H1 LEU 199 HA -0.11 0.18 0.87 -0.75 4.35 4.54 1ds5H1 LEU 199 HB2 -0.02 0.15 0.06 -0.04 1.64 1.78 1ds5H1 LEU 199 HB3 -0.07 0.00 0.09 -0.04 1.64 1.62 1ds5H1 LEU 199 HG 0.00 -0.09 0.16 -0.04 1.64 1.67 1ds5H1 LEU 199 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1ds5H1 LEU 199 HD23 -0.03 -0.04 -0.26 -0.04 0.89 0.51 1ds5H1 GLN 200 H -0.05 0.09 0.09 -0.55 8.47 8.06 1ds5H1 GLN 200 HA -0.02 0.09 0.51 -0.75 4.36 4.19 1ds5H1 GLN 200 HB2 -0.02 0.03 0.17 -0.04 2.15 2.29 1ds5H1 GLN 200 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 1ds5H1 GLN 200 HG2 -0.04 -0.06 -0.08 -0.04 2.40 2.19 1ds5H1 GLN 200 HG3 -0.02 -0.09 -1.09 -0.04 2.39 1.15 1ds5H1 GLN 200 HE21 -0.01 -0.12 0.06 -0.04 6.97 6.85 1ds5H1 GLN 200 HE22 -0.02 -0.06 0.06 -0.04 7.69 7.63 1ds5H1 LEU 201 H -0.01 0.19 0.20 -0.55 8.37 8.21 1ds5H1 LEU 201 HA -0.00 0.15 0.79 -0.75 4.35 4.54 1ds5H1 LEU 201 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 1ds5H1 LEU 201 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 1ds5H1 LEU 201 HG -0.00 0.01 -0.07 -0.04 1.64 1.53 1ds5H1 LEU 201 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1ds5H1 LEU 201 HD23 -0.00 0.05 0.06 -0.04 0.89 0.96 1ds5H1 GLN 202 H -0.00 0.16 0.04 -0.55 8.47 8.12 1ds5H1 GLN 202 HA -0.01 0.15 0.67 -0.75 4.36 4.43 1ds5H1 GLN 202 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 1ds5H1 GLN 202 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1ds5H1 GLN 202 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.38 1ds5H1 GLN 202 HG3 0.00 0.01 0.13 -0.04 2.39 2.49 1ds5H1 GLN 202 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1ds5H1 GLN 202 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1ds5H1 ALA 203 H -0.00 0.40 -0.37 -0.55 8.40 7.88 1ds5H1 ALA 203 HA -0.00 0.07 0.10 -0.75 4.34 3.75 1ds5H1 ALA 203 HB3 -0.00 0.07 0.13 -0.04 1.41 1.56