============================================================================= 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 4 0.900 10.996 82.368 75.223 -99.200 -91.000 PHE 11 1.000 17.034 78.217 80.049 -99.200 -91.000 TYR 12 0.840 18.883 82.459 81.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c2aP1 LYS 305 HA 0.06 0.04 0.24 -0.75 4.32 3.91 3c2aP1 LYS 305 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 3c2aP1 LYS 305 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.66 3c2aP1 LYS 305 HG2 0.09 -0.02 0.01 -0.04 1.46 1.50 3c2aP1 LYS 305 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 3c2aP1 LYS 305 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 3c2aP1 LYS 305 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 3c2aP1 LYS 305 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3c2aP1 LYS 305 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3c2aP1 SER 306 H 0.07 0.22 0.12 -0.55 8.46 8.33 3c2aP1 SER 306 HA -0.08 0.11 0.85 -0.75 4.49 4.61 3c2aP1 SER 306 HB2 0.14 -0.03 0.06 -0.04 3.95 4.08 3c2aP1 SER 306 HB3 -0.11 -0.00 -0.05 -0.04 3.93 3.73 3c2aP1 ILE 307 H -0.22 0.16 0.14 -0.55 8.25 7.78 3c2aP1 ILE 307 HA -0.34 0.43 0.95 -0.75 4.18 4.46 3c2aP1 ILE 307 HB -0.31 -0.03 0.05 -0.04 1.89 1.56 3c2aP1 ILE 307 HG12 -0.13 -0.03 -0.11 -0.04 1.49 1.18 3c2aP1 ILE 307 HG13 -0.16 -0.01 -0.05 -0.04 1.21 0.96 3c2aP1 ILE 307 HG23 -1.00 -0.01 -0.12 -0.04 0.93 -0.24 3c2aP1 ILE 307 HD13 -0.10 0.02 -0.16 -0.04 0.88 0.61 3c2aP1 HIS 308 H -0.39 0.44 0.15 -0.55 8.41 8.07 3c2aP1 HIS 308 HA -0.15 0.13 0.85 -0.75 4.63 4.71 3c2aP1 HIS 308 HB2 -0.09 -0.06 -0.29 -0.04 3.26 2.78 3c2aP1 HIS 308 HB3 -0.07 -0.05 -0.20 -0.04 3.20 2.84 3c2aP1 HIS 308 HD2 -0.06 0.23 -0.36 -0.04 6.97 6.73 3c2aP1 HIS 308 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.57 3c2aP1 LEU 309 H -0.10 0.23 0.04 -0.55 8.37 8.00 3c2aP1 LEU 309 HA -0.04 0.17 0.94 -0.75 4.35 4.67 3c2aP1 LEU 309 HB2 -0.07 0.01 0.16 -0.04 1.64 1.69 3c2aP1 LEU 309 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 3c2aP1 LEU 309 HG -0.25 -0.11 -0.40 -0.04 1.64 0.84 3c2aP1 LEU 309 HD13 -0.12 0.01 -0.05 -0.04 0.93 0.72 3c2aP1 LEU 309 HD23 -0.17 0.03 -0.11 -0.04 0.89 0.60 3c2aP1 GLY 312 H 0.02 0.41 0.14 -0.55 8.43 8.45 3c2aP1 GLY 312 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 3c2aP1 GLY 312 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 3c2aP1 PRO 313 HA 0.02 0.05 0.68 -0.51 4.44 4.69 3c2aP1 PRO 313 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 3c2aP1 PRO 313 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3c2aP1 PRO 313 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 3c2aP1 PRO 313 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3c2aP1 PRO 313 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 3c2aP1 PRO 313 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 3c2aP1 GLY 314 H 0.02 0.14 0.19 -0.55 8.43 8.24 3c2aP1 GLY 314 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 3c2aP1 GLY 314 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 3c2aP1 ARG 315 H 0.03 0.23 -0.43 -0.55 8.46 7.74 3c2aP1 ARG 315 HA -0.02 0.16 0.66 -0.75 4.34 4.40 3c2aP1 ARG 315 HB2 0.03 0.05 -0.14 -0.04 1.90 1.81 3c2aP1 ARG 315 HB3 0.05 0.00 -0.27 -0.04 1.80 1.55 3c2aP1 ARG 315 HG2 0.06 -0.03 -0.20 -0.04 1.67 1.46 3c2aP1 ARG 315 HG3 -0.05 0.01 -0.09 -0.04 1.67 1.49 3c2aP1 ARG 315 HD2 0.00 0.05 -0.39 -0.04 3.22 2.84 3c2aP1 ARG 315 HD3 0.02 -0.07 -0.27 -0.04 3.22 2.86 3c2aP1 ALA 316 H -0.05 0.20 0.13 -0.55 8.40 8.13 3c2aP1 ALA 316 HA 0.08 0.04 0.28 -0.75 4.34 3.98 3c2aP1 ALA 316 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3c2aP1 PHE 317 H 0.19 0.34 0.34 -0.55 8.34 8.67 3c2aP1 PHE 317 HA -0.03 0.16 0.31 -0.75 4.62 4.30 3c2aP1 PHE 317 HB2 -0.07 0.05 0.23 -0.04 3.15 3.32 3c2aP1 PHE 317 HB3 -0.15 -0.06 0.22 -0.04 3.06 3.03 3c2aP1 PHE 317 HD2 -0.86 0.04 -0.09 -0.04 7.28 6.34 3c2aP1 PHE 317 HE2 -0.34 -0.00 -0.05 -0.04 7.38 6.96 3c2aP1 PHE 317 HZ -0.13 -0.00 -0.04 -0.04 7.32 7.11 3c2aP1 TYR 318 H 0.36 0.02 0.20 -0.55 8.29 8.32 3c2aP1 TYR 318 HA 0.17 0.14 0.56 -0.75 4.56 4.67 3c2aP1 TYR 318 HB2 0.13 -0.02 0.09 -0.04 3.06 3.22 3c2aP1 TYR 318 HB3 0.11 -0.05 -0.59 -0.04 2.98 2.41 3c2aP1 TYR 318 HD2 0.14 0.01 -0.04 -0.04 7.15 7.21 3c2aP1 TYR 318 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 3c2aP1 ALA 319 H 0.24 0.10 0.19 -0.55 8.40 8.39 3c2aP1 ALA 319 HA 0.11 0.16 -0.67 -0.75 4.34 3.19 3c2aP1 ALA 319 HB3 0.15 0.02 -0.01 -0.04 1.41 1.52