============================================================================= 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 -2.109 -15.153 41.165 -99.200 -91.000 PHE 13 1.000 5.560 -8.512 43.466 -99.200 -91.000 TYR 14 0.840 1.429 -3.171 43.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mlwP1 LYS 303 HA 0.01 0.04 0.16 -0.75 4.32 3.77 3mlwP1 LYS 303 HB2 -0.00 0.04 0.09 -0.04 1.87 1.96 3mlwP1 LYS 303 HB3 -0.00 -0.21 0.19 -0.04 1.79 1.73 3mlwP1 LYS 303 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 3mlwP1 LYS 303 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 3mlwP1 LYS 303 HD2 0.00 -0.14 0.04 -0.04 1.69 1.55 3mlwP1 LYS 303 HD3 0.00 0.06 -0.06 -0.04 1.68 1.64 3mlwP1 LYS 303 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3mlwP1 LYS 303 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 3mlwP1 ARG 304 H 0.00 0.13 0.07 -0.55 8.46 8.11 3mlwP1 ARG 304 HA 0.02 0.22 0.77 -0.75 4.34 4.60 3mlwP1 ARG 304 HB2 0.01 0.04 0.22 -0.04 1.90 2.14 3mlwP1 ARG 304 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 3mlwP1 ARG 304 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 3mlwP1 ARG 304 HG3 0.00 0.03 -0.07 -0.04 1.67 1.60 3mlwP1 ARG 304 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3mlwP1 ARG 304 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 3mlwP1 LYS 305 H 0.01 0.12 -0.28 -0.55 8.42 7.71 3mlwP1 LYS 305 HA -0.02 0.05 0.45 -0.75 4.32 4.04 3mlwP1 LYS 305 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 3mlwP1 LYS 305 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.79 3mlwP1 LYS 305 HG2 -0.19 0.01 0.02 -0.04 1.46 1.25 3mlwP1 LYS 305 HG3 -0.23 -0.01 0.08 -0.04 1.46 1.25 3mlwP1 LYS 305 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 3mlwP1 LYS 305 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.58 3mlwP1 LYS 305 HE2 -0.14 -0.03 -0.02 -0.04 2.99 2.75 3mlwP1 LYS 305 HE3 -0.58 -0.00 0.00 -0.04 2.99 2.37 3mlwP1 ARG 306 H 0.05 -0.09 -1.10 -0.55 8.46 6.77 3mlwP1 ARG 306 HA 0.17 0.19 0.37 -0.75 4.34 4.32 3mlwP1 ARG 306 HB2 0.05 0.14 0.01 -0.04 1.90 2.06 3mlwP1 ARG 306 HB3 0.05 -0.07 0.04 -0.04 1.80 1.77 3mlwP1 ARG 306 HG2 0.04 -0.10 -0.23 -0.04 1.67 1.34 3mlwP1 ARG 306 HG3 0.06 0.04 -0.17 -0.04 1.67 1.56 3mlwP1 ARG 306 HD2 0.01 0.11 0.00 -0.04 3.22 3.30 3mlwP1 ARG 306 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 3mlwP1 ILE 307 H 0.26 0.39 0.22 -0.55 8.25 8.57 3mlwP1 ILE 307 HA 0.14 0.22 0.97 -0.75 4.18 4.75 3mlwP1 ILE 307 HB 0.24 -0.10 0.05 -0.04 1.89 2.05 3mlwP1 ILE 307 HG12 0.12 0.04 -0.13 -0.04 1.49 1.47 3mlwP1 ILE 307 HG13 0.25 0.15 -0.21 -0.04 1.21 1.36 3mlwP1 ILE 307 HG23 0.11 0.00 -0.14 -0.04 0.93 0.87 3mlwP1 ILE 307 HD13 0.21 -0.03 -0.05 -0.04 0.88 0.98 3mlwP1 HIS 308 H 0.19 0.23 0.07 -0.55 8.41 8.35 3mlwP1 HIS 308 HA 0.03 0.15 0.86 -0.75 4.63 4.93 3mlwP1 HIS 308 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 3mlwP1 HIS 308 HB3 0.03 -0.00 0.19 -0.04 3.20 3.37 3mlwP1 HIS 308 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 3mlwP1 HIS 308 HE1 -0.01 -0.28 0.12 -0.04 7.75 7.53 3mlwP1 ILE 309 H 0.04 0.35 0.19 -0.55 8.25 8.28 3mlwP1 ILE 309 HA 0.01 0.14 0.47 -0.75 4.18 4.04 3mlwP1 ILE 309 HB 0.06 -0.01 0.08 -0.04 1.89 1.97 3mlwP1 ILE 309 HG12 0.13 -0.02 -0.21 -0.04 1.49 1.34 3mlwP1 ILE 309 HG13 0.02 0.05 -0.25 -0.04 1.21 0.99 3mlwP1 ILE 309 HG23 0.16 0.00 -0.14 -0.04 0.93 0.92 3mlwP1 ILE 309 HD13 0.23 -0.01 -0.10 -0.04 0.88 0.97 3mlwP1 GLY 312 H -0.37 0.35 -0.06 -0.55 8.43 7.80 3mlwP1 GLY 312 HA2 -0.16 0.05 0.30 -0.51 4.01 3.70 3mlwP1 GLY 312 HA3 -0.10 0.10 0.36 -0.51 4.01 3.85 3mlwP1 PRO 313 HA -0.02 -0.00 0.42 -0.51 4.44 4.33 3mlwP1 PRO 313 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 3mlwP1 PRO 313 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3mlwP1 PRO 313 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 3mlwP1 PRO 313 HG3 -0.03 0.04 0.09 -0.04 2.03 2.08 3mlwP1 PRO 313 HD2 -0.05 0.13 0.13 -0.04 3.68 3.85 3mlwP1 PRO 313 HD3 -0.06 0.13 0.22 -0.04 3.65 3.89 3mlwP1 GLY 314 H 0.17 0.10 0.22 -0.55 8.43 8.37 3mlwP1 GLY 314 HA2 0.10 -0.01 0.33 -0.51 4.01 3.91 3mlwP1 GLY 314 HA3 0.03 0.04 0.39 -0.51 4.01 3.96 3mlwP1 ARG 315 H 0.10 0.35 -0.13 -0.55 8.46 8.22 3mlwP1 ARG 315 HA -0.06 0.10 0.71 -0.75 4.34 4.34 3mlwP1 ARG 315 HB2 -0.06 -0.01 -0.37 -0.04 1.90 1.41 3mlwP1 ARG 315 HB3 -0.06 -0.07 -0.15 -0.04 1.80 1.48 3mlwP1 ARG 315 HG2 -0.08 0.06 0.13 -0.04 1.67 1.74 3mlwP1 ARG 315 HG3 -0.04 0.10 -0.23 -0.04 1.67 1.46 3mlwP1 ARG 315 HD2 -0.02 -0.05 -0.11 -0.04 3.22 3.00 3mlwP1 ARG 315 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3mlwP1 ALA 316 H -0.18 0.28 0.18 -0.55 8.40 8.13 3mlwP1 ALA 316 HA 0.07 0.16 0.96 -0.75 4.34 4.77 3mlwP1 ALA 316 HB3 0.05 0.02 -0.09 -0.04 1.41 1.35 3mlwP1 PHE 317 H 0.14 0.66 0.35 -0.55 8.34 8.94 3mlwP1 PHE 317 HA -0.16 0.09 0.60 -0.75 4.62 4.40 3mlwP1 PHE 317 HB2 -0.23 0.05 0.08 -0.04 3.15 3.01 3mlwP1 PHE 317 HB3 -0.77 -0.04 0.11 -0.04 3.06 2.32 3mlwP1 PHE 317 HD2 -0.15 -0.04 -0.04 -0.04 7.28 7.01 3mlwP1 PHE 317 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 3mlwP1 PHE 317 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 3mlwP1 TYR 318 H -0.18 0.14 0.12 -0.55 8.29 7.83 3mlwP1 TYR 318 HA 0.07 0.02 0.24 -0.75 4.56 4.13 3mlwP1 TYR 318 HB2 0.07 0.23 0.07 -0.04 3.06 3.39 3mlwP1 TYR 318 HB3 0.05 -0.04 0.02 -0.04 2.98 2.96 3mlwP1 TYR 318 HD2 0.07 0.04 -0.05 -0.04 7.15 7.16 3mlwP1 TYR 318 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 3mlwP1 THR 319 H 0.04 0.03 -0.23 -0.55 8.28 7.57 3mlwP1 THR 319 HA 0.04 0.13 0.19 -0.75 4.39 3.99 3mlwP1 THR 319 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 3mlwP1 THR 319 HG23 -0.05 -0.03 -0.20 -0.04 1.22 0.90 3mlwP1 THR 320 H 0.08 -0.04 -0.58 -0.55 8.28 7.18 3mlwP1 THR 320 HA 0.03 0.18 0.68 -0.75 4.39 4.53 3mlwP1 THR 320 HB 0.02 0.01 -0.35 -0.04 4.32 3.95 3mlwP1 THR 320 HG23 0.03 -0.03 0.03 -0.04 1.22 1.21 3mlwP1 LYS 321 H 0.05 0.07 -0.04 -0.55 8.42 7.94 3mlwP1 LYS 321 HA 0.03 0.10 0.15 -0.75 4.32 3.85 3mlwP1 LYS 321 HB2 0.02 0.10 0.06 -0.04 1.87 2.01 3mlwP1 LYS 321 HB3 0.02 -0.06 0.00 -0.04 1.79 1.72 3mlwP1 LYS 321 HG2 0.03 -0.08 0.11 -0.04 1.46 1.48 3mlwP1 LYS 321 HG3 0.02 0.35 0.06 -0.04 1.46 1.85 3mlwP1 LYS 321 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3mlwP1 LYS 321 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 3mlwP1 LYS 321 HE2 0.01 0.04 0.03 -0.04 2.99 3.02 3mlwP1 LYS 321 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96