============================================================================= 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 63.700 50.929 98.767 -99.200 -91.000 PHE 13 1.000 52.720 49.447 103.041 -99.200 -91.000 TYR 14 0.840 55.566 44.572 104.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1aP1 THR 303 HA 0.00 0.01 0.22 -0.75 4.39 3.88 2b1aP1 THR 303 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2b1aP1 THR 303 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 2b1aP1 ARG 304 H 0.01 0.13 0.09 -0.55 8.46 8.13 2b1aP1 ARG 304 HA -0.00 0.04 0.33 -0.75 4.34 3.96 2b1aP1 ARG 304 HB2 -0.01 0.20 0.33 -0.04 1.90 2.38 2b1aP1 ARG 304 HB3 -0.00 -0.02 0.17 -0.04 1.80 1.90 2b1aP1 ARG 304 HG2 0.01 0.04 -0.42 -0.04 1.67 1.25 2b1aP1 ARG 304 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.59 2b1aP1 ARG 304 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 2b1aP1 ARG 304 HD3 0.02 -0.03 0.06 -0.04 3.22 3.22 2b1aP1 LYS 305 H -0.01 0.04 -0.38 -0.55 8.42 7.51 2b1aP1 LYS 305 HA -0.05 0.14 0.60 -0.75 4.32 4.25 2b1aP1 LYS 305 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 2b1aP1 LYS 305 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 2b1aP1 LYS 305 HG2 -0.21 -0.01 -0.02 -0.04 1.46 1.19 2b1aP1 LYS 305 HG3 -0.19 -0.01 0.05 -0.04 1.46 1.27 2b1aP1 LYS 305 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.55 2b1aP1 LYS 305 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2b1aP1 LYS 305 HE2 -0.61 -0.03 -0.00 -0.04 2.99 2.31 2b1aP1 LYS 305 HE3 -0.24 0.00 -0.00 -0.04 2.99 2.71 2b1aP1 SER 306 H -0.00 -0.10 -0.07 -0.55 8.46 7.74 2b1aP1 SER 306 HA 0.14 0.24 0.57 -0.75 4.49 4.70 2b1aP1 SER 306 HB2 -0.07 -0.03 -0.18 -0.04 3.95 3.62 2b1aP1 SER 306 HB3 0.03 0.11 -0.15 -0.04 3.93 3.87 2b1aP1 ILE 307 H 0.11 0.50 0.25 -0.55 8.25 8.56 2b1aP1 ILE 307 HA -0.05 0.17 0.77 -0.75 4.18 4.32 2b1aP1 ILE 307 HB 0.16 -0.14 0.15 -0.04 1.89 2.02 2b1aP1 ILE 307 HG12 0.06 0.05 -0.09 -0.04 1.49 1.47 2b1aP1 ILE 307 HG13 0.18 0.21 -0.18 -0.04 1.21 1.37 2b1aP1 ILE 307 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 2b1aP1 ILE 307 HD13 0.19 -0.02 -0.02 -0.04 0.88 0.98 2b1aP1 HIS 308 H -0.09 0.22 0.09 -0.55 8.41 8.08 2b1aP1 HIS 308 HA 0.05 0.17 0.92 -0.75 4.63 5.01 2b1aP1 HIS 308 HB2 0.03 -0.00 0.16 -0.04 3.26 3.41 2b1aP1 HIS 308 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 2b1aP1 HIS 308 HD2 0.03 0.01 -0.12 -0.04 6.97 6.84 2b1aP1 HIS 308 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 2b1aP1 LEU 309 H 0.12 0.26 0.18 -0.55 8.37 8.38 2b1aP1 LEU 309 HA 0.07 0.06 0.32 -0.75 4.35 4.04 2b1aP1 LEU 309 HB2 0.08 0.00 -0.07 -0.04 1.64 1.61 2b1aP1 LEU 309 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 2b1aP1 LEU 309 HG 0.15 -0.04 -0.13 -0.04 1.64 1.58 2b1aP1 LEU 309 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2b1aP1 LEU 309 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.77 2b1aP1 GLY 312 H 0.08 0.38 0.09 -0.55 8.43 8.43 2b1aP1 GLY 312 HA2 0.03 0.13 0.52 -0.51 4.01 4.19 2b1aP1 GLY 312 HA3 0.03 0.05 0.21 -0.51 4.01 3.79 2b1aP1 PRO 313 HA -0.01 0.01 0.60 -0.51 4.44 4.53 2b1aP1 PRO 313 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2b1aP1 PRO 313 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2b1aP1 PRO 313 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2b1aP1 PRO 313 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2b1aP1 PRO 313 HD2 0.01 0.11 0.18 -0.04 3.68 3.95 2b1aP1 PRO 313 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2b1aP1 GLY 314 H -0.01 0.13 0.22 -0.55 8.43 8.22 2b1aP1 GLY 314 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2b1aP1 GLY 314 HA3 0.00 0.06 0.32 -0.51 4.01 3.89 2b1aP1 ARG 315 H 0.05 0.41 -0.27 -0.55 8.46 8.10 2b1aP1 ARG 315 HA 0.02 0.16 0.92 -0.75 4.34 4.69 2b1aP1 ARG 315 HB2 0.04 -0.08 -0.11 -0.04 1.90 1.70 2b1aP1 ARG 315 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 2b1aP1 ARG 315 HG2 0.01 0.14 -0.25 -0.04 1.67 1.53 2b1aP1 ARG 315 HG3 0.02 0.21 -0.42 -0.04 1.67 1.43 2b1aP1 ARG 315 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2b1aP1 ARG 315 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 2b1aP1 ALA 316 H -0.00 0.31 0.22 -0.55 8.40 8.38 2b1aP1 ALA 316 HA 0.09 0.17 0.92 -0.75 4.34 4.77 2b1aP1 ALA 316 HB3 0.06 0.01 -0.17 -0.04 1.41 1.27 2b1aP1 PHE 317 H 0.16 0.56 0.35 -0.55 8.34 8.86 2b1aP1 PHE 317 HA -0.16 0.16 0.90 -0.75 4.62 4.77 2b1aP1 PHE 317 HB2 -0.14 0.03 0.14 -0.04 3.15 3.15 2b1aP1 PHE 317 HB3 -0.55 0.06 -0.03 -0.04 3.06 2.50 2b1aP1 PHE 317 HD2 -0.47 -0.03 -0.01 -0.04 7.28 6.72 2b1aP1 PHE 317 HE2 -0.14 0.01 0.01 -0.04 7.38 7.22 2b1aP1 PHE 317 HZ -0.09 0.01 0.02 -0.04 7.32 7.21 2b1aP1 TYR 318 H -0.26 0.16 0.15 -0.55 8.29 7.79 2b1aP1 TYR 318 HA 0.04 0.07 0.32 -0.75 4.56 4.23 2b1aP1 TYR 318 HB2 0.04 0.18 0.03 -0.04 3.06 3.27 2b1aP1 TYR 318 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 2b1aP1 TYR 318 HD2 0.08 0.05 -0.03 -0.04 7.15 7.20 2b1aP1 TYR 318 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 2b1aP1 ALA 319 H -0.04 0.02 -0.30 -0.55 8.40 7.54 2b1aP1 ALA 319 HA 0.03 0.12 0.59 -0.75 4.34 4.33 2b1aP1 ALA 319 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.27 2b1aP1 THR 320 H 0.01 0.08 0.00 -0.55 8.28 7.82 2b1aP1 THR 320 HA 0.01 0.26 0.72 -0.75 4.39 4.63 2b1aP1 THR 320 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2b1aP1 THR 320 HG23 0.03 0.03 -0.27 -0.04 1.22 0.96