============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 4.616 66.781 146.985 -99.200 -91.000 PHE 13 1.000 2.473 56.272 147.614 -99.200 -91.000 TYR 14 0.840 1.923 58.367 154.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0sP1 LYS 303 HA 0.01 -0.01 0.17 -0.75 4.32 3.73 2b0sP1 LYS 303 HB2 -0.01 -0.15 0.01 -0.04 1.87 1.68 2b0sP1 LYS 303 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 2b0sP1 LYS 303 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2b0sP1 LYS 303 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 2b0sP1 LYS 303 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2b0sP1 LYS 303 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2b0sP1 LYS 303 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 2b0sP1 LYS 303 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2b0sP1 ARG 304 H -0.01 0.11 0.06 -0.55 8.46 8.07 2b0sP1 ARG 304 HA 0.00 0.23 0.67 -0.75 4.34 4.49 2b0sP1 ARG 304 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 2b0sP1 ARG 304 HB3 0.01 0.04 0.16 -0.04 1.80 1.96 2b0sP1 ARG 304 HG2 0.01 -0.08 -0.12 -0.04 1.67 1.43 2b0sP1 ARG 304 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2b0sP1 ARG 304 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2b0sP1 ARG 304 HD3 0.03 0.14 -0.21 -0.04 3.22 3.13 2b0sP1 LYS 305 H -0.01 0.12 -0.31 -0.55 8.42 7.67 2b0sP1 LYS 305 HA -0.07 0.08 0.58 -0.75 4.32 4.16 2b0sP1 LYS 305 HB2 -0.04 -0.07 0.05 -0.04 1.87 1.78 2b0sP1 LYS 305 HB3 -0.00 0.12 -0.01 -0.04 1.79 1.86 2b0sP1 LYS 305 HG2 -0.20 -0.00 -0.03 -0.04 1.46 1.19 2b0sP1 LYS 305 HG3 -0.17 -0.03 0.06 -0.04 1.46 1.28 2b0sP1 LYS 305 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 2b0sP1 LYS 305 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 2b0sP1 LYS 305 HE2 -0.38 -0.04 -0.00 -0.04 2.99 2.53 2b0sP1 LYS 305 HE3 -0.22 -0.01 0.00 -0.04 2.99 2.73 2b0sP1 ARG 306 H -0.01 0.07 -0.12 -0.55 8.46 7.84 2b0sP1 ARG 306 HA 0.07 0.16 0.45 -0.75 4.34 4.27 2b0sP1 ARG 306 HB2 -0.03 0.08 0.05 -0.04 1.90 1.97 2b0sP1 ARG 306 HB3 -0.12 -0.02 0.04 -0.04 1.80 1.66 2b0sP1 ARG 306 HG2 -0.40 -0.06 -0.37 -0.04 1.67 0.81 2b0sP1 ARG 306 HG3 -0.08 -0.05 -0.22 -0.04 1.67 1.27 2b0sP1 ARG 306 HD2 -0.03 0.08 -0.02 -0.04 3.22 3.20 2b0sP1 ARG 306 HD3 -0.19 -0.04 -0.10 -0.04 3.22 2.86 2b0sP1 ILE 307 H 0.12 0.57 0.26 -0.55 8.25 8.65 2b0sP1 ILE 307 HA -0.01 0.20 0.97 -0.75 4.18 4.59 2b0sP1 ILE 307 HB 0.26 -0.14 0.12 -0.04 1.89 2.08 2b0sP1 ILE 307 HG12 0.04 0.09 -0.13 -0.04 1.49 1.44 2b0sP1 ILE 307 HG13 0.13 0.20 -0.09 -0.04 1.21 1.41 2b0sP1 ILE 307 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 2b0sP1 ILE 307 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.87 2b0sP1 HIS 308 H 0.02 0.24 0.09 -0.55 8.41 8.21 2b0sP1 HIS 308 HA 0.03 0.17 0.86 -0.75 4.63 4.93 2b0sP1 HIS 308 HB2 0.03 -0.01 0.21 -0.04 3.26 3.45 2b0sP1 HIS 308 HB3 0.02 0.02 0.05 -0.04 3.20 3.25 2b0sP1 HIS 308 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.80 2b0sP1 HIS 308 HE1 0.01 0.02 -0.04 -0.04 7.75 7.71 2b0sP1 ILE 309 H 0.10 0.29 0.15 -0.55 8.25 8.25 2b0sP1 ILE 309 HA 0.11 0.10 0.41 -0.75 4.18 4.05 2b0sP1 ILE 309 HB 0.12 -0.01 -0.06 -0.04 1.89 1.90 2b0sP1 ILE 309 HG12 0.07 -0.02 -0.21 -0.04 1.49 1.29 2b0sP1 ILE 309 HG13 0.06 0.03 -0.34 -0.04 1.21 0.92 2b0sP1 ILE 309 HG23 0.26 0.00 -0.12 -0.04 0.93 1.03 2b0sP1 ILE 309 HD13 0.21 -0.01 -0.13 -0.04 0.88 0.90 2b0sP1 GLY 312 H 0.05 0.36 0.13 -0.55 8.43 8.43 2b0sP1 GLY 312 HA2 0.03 0.05 -0.15 -0.51 4.01 3.43 2b0sP1 GLY 312 HA3 0.02 0.04 0.52 -0.51 4.01 4.09 2b0sP1 PRO 313 HA -0.02 0.01 0.41 -0.51 4.44 4.34 2b0sP1 PRO 313 HB2 -0.01 0.03 0.10 -0.04 2.28 2.37 2b0sP1 PRO 313 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2b0sP1 PRO 313 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2b0sP1 PRO 313 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2b0sP1 PRO 313 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 2b0sP1 PRO 313 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2b0sP1 GLY 314 H -0.02 0.13 0.22 -0.55 8.43 8.21 2b0sP1 GLY 314 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2b0sP1 GLY 314 HA3 -0.02 0.07 0.30 -0.51 4.01 3.86 2b0sP1 ARG 315 H 0.00 0.50 -0.40 -0.55 8.46 8.02 2b0sP1 ARG 315 HA -0.09 0.15 0.96 -0.75 4.34 4.60 2b0sP1 ARG 315 HB2 -0.03 -0.08 -0.07 -0.04 1.90 1.68 2b0sP1 ARG 315 HB3 -0.13 -0.01 -0.03 -0.04 1.80 1.58 2b0sP1 ARG 315 HG2 -0.06 0.09 -0.29 -0.04 1.67 1.37 2b0sP1 ARG 315 HG3 -0.03 0.22 -0.25 -0.04 1.67 1.58 2b0sP1 ARG 315 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.06 2b0sP1 ARG 315 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.10 2b0sP1 ALA 316 H -0.22 0.29 0.22 -0.55 8.40 8.14 2b0sP1 ALA 316 HA -0.06 0.22 0.94 -0.75 4.34 4.68 2b0sP1 ALA 316 HB3 -0.02 0.02 -0.14 -0.04 1.41 1.23 2b0sP1 PHE 317 H 0.09 0.61 0.35 -0.55 8.34 8.83 2b0sP1 PHE 317 HA -0.11 0.13 0.83 -0.75 4.62 4.71 2b0sP1 PHE 317 HB2 -0.05 0.06 0.09 -0.04 3.15 3.20 2b0sP1 PHE 317 HB3 -0.44 -0.06 0.13 -0.04 3.06 2.65 2b0sP1 PHE 317 HD2 -0.09 -0.01 0.02 -0.04 7.28 7.15 2b0sP1 PHE 317 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 2b0sP1 PHE 317 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 2b0sP1 TYR 318 H -0.18 0.14 0.16 -0.55 8.29 7.86 2b0sP1 TYR 318 HA 0.05 0.00 0.31 -0.75 4.56 4.16 2b0sP1 TYR 318 HB2 0.02 0.20 0.09 -0.04 3.06 3.33 2b0sP1 TYR 318 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 2b0sP1 TYR 318 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 2b0sP1 TYR 318 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.79 2b0sP1 THR 319 H 0.02 0.02 -0.22 -0.55 8.28 7.55 2b0sP1 THR 319 HA 0.01 0.17 0.28 -0.75 4.39 4.11 2b0sP1 THR 319 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 2b0sP1 THR 319 HG23 -0.05 -0.00 -0.28 -0.04 1.22 0.84 2b0sP1 THR 320 H 0.04 -0.09 -0.35 -0.55 8.28 7.34 2b0sP1 THR 320 HA 0.02 0.07 0.13 -0.75 4.39 3.85 2b0sP1 THR 320 HB 0.06 0.03 -0.07 -0.04 4.32 4.29 2b0sP1 THR 320 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22