============================================================================= 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 46.802 58.671 45.607 -99.200 -91.000 PHE 13 1.000 43.842 56.402 56.205 -99.200 -91.000 TYR 14 0.840 48.229 55.727 55.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mltC1 THR 303 HA 0.02 -0.06 0.21 -0.75 4.39 3.81 3mltC1 THR 303 HB 0.04 -0.06 -0.03 -0.04 4.32 4.23 3mltC1 THR 303 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 3mltC1 ARG 304 H 0.01 0.12 0.08 -0.55 8.46 8.12 3mltC1 ARG 304 HA 0.03 0.24 0.84 -0.75 4.34 4.70 3mltC1 ARG 304 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.93 3mltC1 ARG 304 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 3mltC1 ARG 304 HG2 0.01 0.03 -0.00 -0.04 1.67 1.66 3mltC1 ARG 304 HG3 0.01 0.03 -0.37 -0.04 1.67 1.30 3mltC1 ARG 304 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 3mltC1 ARG 304 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 3mltC1 LYS 305 H 0.01 0.09 -0.14 -0.55 8.42 7.84 3mltC1 LYS 305 HA -0.04 0.22 0.82 -0.75 4.32 4.57 3mltC1 LYS 305 HB2 -0.07 -0.03 -0.01 -0.04 1.87 1.72 3mltC1 LYS 305 HB3 -0.03 0.07 0.04 -0.04 1.79 1.82 3mltC1 LYS 305 HG2 -0.22 -0.03 0.04 -0.04 1.46 1.21 3mltC1 LYS 305 HG3 -0.24 0.01 0.09 -0.04 1.46 1.28 3mltC1 LYS 305 HD2 -0.18 -0.00 0.00 -0.04 1.69 1.47 3mltC1 LYS 305 HD3 -0.17 0.01 -0.01 -0.04 1.68 1.47 3mltC1 LYS 305 HE2 -1.42 -0.03 -0.00 -0.04 2.99 1.49 3mltC1 LYS 305 HE3 -0.46 0.01 0.01 -0.04 2.99 2.51 3mltC1 SER 306 H 0.05 0.08 -0.17 -0.55 8.46 7.88 3mltC1 SER 306 HA 0.07 0.13 0.41 -0.75 4.49 4.34 3mltC1 SER 306 HB2 -0.19 0.05 -0.14 -0.04 3.95 3.64 3mltC1 SER 306 HB3 0.03 -0.06 -0.04 -0.04 3.93 3.82 3mltC1 ILE 307 H 0.04 0.38 0.30 -0.55 8.25 8.42 3mltC1 ILE 307 HA 0.07 0.18 0.86 -0.75 4.18 4.54 3mltC1 ILE 307 HB 0.09 -0.07 0.14 -0.04 1.89 2.01 3mltC1 ILE 307 HG12 0.07 -0.03 0.00 -0.04 1.49 1.49 3mltC1 ILE 307 HG13 0.07 0.09 -0.01 -0.04 1.21 1.32 3mltC1 ILE 307 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 3mltC1 ILE 307 HD13 0.12 0.02 -0.06 -0.04 0.88 0.92 3mltC1 HIS 308 H 0.17 0.26 0.09 -0.55 8.41 8.38 3mltC1 HIS 308 HA 0.04 0.20 1.06 -0.75 4.63 5.18 3mltC1 HIS 308 HB2 0.02 -0.01 0.10 -0.04 3.26 3.34 3mltC1 HIS 308 HB3 0.02 0.08 0.02 -0.04 3.20 3.28 3mltC1 HIS 308 HD2 0.03 0.07 -0.24 -0.04 6.97 6.79 3mltC1 HIS 308 HE1 0.03 -0.00 -0.11 -0.04 7.75 7.62 3mltC1 LEU 309 H 0.05 0.34 0.22 -0.55 8.37 8.44 3mltC1 LEU 309 HA 0.05 0.15 0.70 -0.75 4.35 4.50 3mltC1 LEU 309 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 3mltC1 LEU 309 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 3mltC1 LEU 309 HG 0.02 0.10 0.04 -0.04 1.64 1.76 3mltC1 LEU 309 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 3mltC1 LEU 309 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3mltC1 GLY 312 H 0.07 0.32 0.07 -0.55 8.43 8.34 3mltC1 GLY 312 HA2 0.03 0.09 0.32 -0.51 4.01 3.94 3mltC1 GLY 312 HA3 0.03 0.08 0.36 -0.51 4.01 3.96 3mltC1 PRO 313 HA 0.03 0.04 0.64 -0.51 4.44 4.64 3mltC1 PRO 313 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 3mltC1 PRO 313 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3mltC1 PRO 313 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 3mltC1 PRO 313 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3mltC1 PRO 313 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 3mltC1 PRO 313 HD3 0.02 0.14 0.14 -0.04 3.65 3.91 3mltC1 GLY 314 H 0.05 0.16 0.17 -0.55 8.43 8.26 3mltC1 GLY 314 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 3mltC1 GLY 314 HA3 0.02 0.11 0.34 -0.51 4.01 3.97 3mltC1 ARG 315 H 0.05 0.24 -0.41 -0.55 8.46 7.79 3mltC1 ARG 315 HA -0.00 0.11 0.68 -0.75 4.34 4.37 3mltC1 ARG 315 HB2 -0.03 -0.04 -0.03 -0.04 1.90 1.76 3mltC1 ARG 315 HB3 -0.01 0.13 -0.12 -0.04 1.80 1.75 3mltC1 ARG 315 HG2 0.01 0.13 -0.22 -0.04 1.67 1.54 3mltC1 ARG 315 HG3 0.02 -0.11 -0.06 -0.04 1.67 1.47 3mltC1 ARG 315 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.11 3mltC1 ARG 315 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.08 3mltC1 ALA 316 H -0.03 0.23 0.06 -0.55 8.40 8.11 3mltC1 ALA 316 HA -0.11 0.21 1.00 -0.75 4.34 4.68 3mltC1 ALA 316 HB3 -0.23 0.01 -0.15 -0.04 1.41 1.01 3mltC1 PHE 317 H 0.01 0.21 0.25 -0.55 8.34 8.25 3mltC1 PHE 317 HA -0.21 0.17 0.90 -0.75 4.62 4.73 3mltC1 PHE 317 HB2 -0.24 -0.01 0.07 -0.04 3.15 2.93 3mltC1 PHE 317 HB3 -0.46 0.03 0.07 -0.04 3.06 2.65 3mltC1 PHE 317 HD2 -0.34 0.04 0.11 -0.04 7.28 7.04 3mltC1 PHE 317 HE2 -0.16 0.02 0.03 -0.04 7.38 7.23 3mltC1 PHE 317 HZ -0.11 0.02 0.02 -0.04 7.32 7.21 3mltC1 TYR 318 H -0.41 0.16 0.07 -0.55 8.29 7.55 3mltC1 TYR 318 HA -0.28 0.05 0.16 -0.75 4.56 3.73 3mltC1 TYR 318 HB2 -0.15 0.23 -0.09 -0.04 3.06 3.01 3mltC1 TYR 318 HB3 -0.17 -0.04 -0.07 -0.04 2.98 2.66 3mltC1 TYR 318 HD2 -0.31 0.04 -0.06 -0.04 7.15 6.77 3mltC1 TYR 318 HE2 -0.26 0.00 -0.02 -0.04 6.85 6.53