============================================================================= 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 -141.138 101.943-203.074 -99.200 -91.000 PHE 13 1.000 -149.530 94.427-205.357 -99.200 -91.000 TYR 14 0.840 -155.591 93.481-209.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mlzP1 THR 303 HA -0.00 -0.04 0.18 -0.75 4.39 3.77 3mlzP1 THR 303 HB -0.00 -0.11 0.09 -0.04 4.32 4.26 3mlzP1 THR 303 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 3mlzP1 ARG 304 H -0.00 0.12 0.07 -0.55 8.46 8.09 3mlzP1 ARG 304 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 3mlzP1 ARG 304 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.03 3mlzP1 ARG 304 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 3mlzP1 ARG 304 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 3mlzP1 ARG 304 HG3 -0.01 0.00 0.03 -0.04 1.67 1.66 3mlzP1 ARG 304 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 3mlzP1 ARG 304 HD3 -0.00 -0.10 -0.09 -0.04 3.22 2.98 3mlzP1 LYS 305 H -0.02 0.08 0.01 -0.55 8.42 7.93 3mlzP1 LYS 305 HA -0.03 0.19 0.41 -0.75 4.32 4.14 3mlzP1 LYS 305 HB2 -0.01 0.16 -0.07 -0.04 1.87 1.90 3mlzP1 LYS 305 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 3mlzP1 LYS 305 HG2 -0.04 -0.08 -0.23 -0.04 1.46 1.07 3mlzP1 LYS 305 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 3mlzP1 LYS 305 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.52 3mlzP1 LYS 305 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3mlzP1 LYS 305 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3mlzP1 LYS 305 HE3 -0.00 0.14 -0.04 -0.04 2.99 3.05 3mlzP1 GLY 306 H -0.07 0.16 0.12 -0.55 8.43 8.09 3mlzP1 GLY 306 HA2 -0.22 -0.01 0.16 -0.51 4.01 3.44 3mlzP1 GLY 306 HA3 -0.12 0.14 0.02 -0.51 4.01 3.54 3mlzP1 ILE 307 H -0.24 0.07 0.06 -0.55 8.25 7.58 3mlzP1 ILE 307 HA -0.12 -0.02 0.38 -0.75 4.18 3.67 3mlzP1 ILE 307 HB -0.09 0.18 0.41 -0.04 1.89 2.36 3mlzP1 ILE 307 HG12 -0.03 0.02 -0.37 -0.04 1.49 1.06 3mlzP1 ILE 307 HG13 0.05 0.01 -0.04 -0.04 1.21 1.19 3mlzP1 ILE 307 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 3mlzP1 ILE 307 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 3mlzP1 HIS 308 H -0.18 0.09 0.07 -0.55 8.41 7.85 3mlzP1 HIS 308 HA -0.07 0.16 0.70 -0.75 4.63 4.67 3mlzP1 HIS 308 HB2 -0.02 -0.03 0.13 -0.04 3.26 3.30 3mlzP1 HIS 308 HB3 -0.03 0.08 -0.10 -0.04 3.20 3.11 3mlzP1 HIS 308 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 3mlzP1 HIS 308 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.66 3mlzP1 ILE 309 H -0.08 0.23 0.03 -0.55 8.25 7.88 3mlzP1 ILE 309 HA -0.02 0.08 0.70 -0.75 4.18 4.19 3mlzP1 ILE 309 HB -0.12 -0.05 0.18 -0.04 1.89 1.85 3mlzP1 ILE 309 HG12 -0.19 0.05 -0.05 -0.04 1.49 1.26 3mlzP1 ILE 309 HG13 -0.40 -0.03 -0.09 -0.04 1.21 0.65 3mlzP1 ILE 309 HG23 -0.03 0.05 -0.07 -0.04 0.93 0.83 3mlzP1 ILE 309 HD13 -0.66 -0.01 -0.01 -0.04 0.88 0.16 3mlzP1 GLY 312 H 0.03 0.15 0.01 -0.55 8.43 8.06 3mlzP1 GLY 312 HA2 -0.01 0.10 0.57 -0.51 4.01 4.17 3mlzP1 GLY 312 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 3mlzP1 PRO 313 HA -0.01 0.01 0.44 -0.51 4.44 4.37 3mlzP1 PRO 313 HB2 -0.00 0.03 0.08 -0.04 2.28 2.35 3mlzP1 PRO 313 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 3mlzP1 PRO 313 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3mlzP1 PRO 313 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 3mlzP1 PRO 313 HD2 -0.01 0.10 0.16 -0.04 3.68 3.90 3mlzP1 PRO 313 HD3 -0.02 0.12 0.21 -0.04 3.65 3.92 3mlzP1 GLY 314 H -0.00 0.15 0.20 -0.55 8.43 8.23 3mlzP1 GLY 314 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 3mlzP1 GLY 314 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 3mlzP1 ARG 315 H 0.01 0.32 -0.14 -0.55 8.46 8.10 3mlzP1 ARG 315 HA 0.04 0.12 0.86 -0.75 4.34 4.61 3mlzP1 ARG 315 HB2 0.03 0.03 -0.02 -0.04 1.90 1.90 3mlzP1 ARG 315 HB3 0.06 0.03 -0.02 -0.04 1.80 1.83 3mlzP1 ARG 315 HG2 0.03 0.06 -0.12 -0.04 1.67 1.59 3mlzP1 ARG 315 HG3 0.02 0.09 -0.53 -0.04 1.67 1.21 3mlzP1 ARG 315 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 3mlzP1 ARG 315 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 3mlzP1 ALA 316 H 0.06 0.11 0.10 -0.55 8.40 8.13 3mlzP1 ALA 316 HA -0.01 0.09 0.32 -0.75 4.34 3.99 3mlzP1 ALA 316 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 3mlzP1 PHE 317 H -0.24 0.28 0.22 -0.55 8.34 8.05 3mlzP1 PHE 317 HA 0.00 0.13 0.78 -0.75 4.62 4.78 3mlzP1 PHE 317 HB2 -0.04 0.13 -0.25 -0.04 3.15 2.95 3mlzP1 PHE 317 HB3 -0.11 -0.02 0.01 -0.04 3.06 2.90 3mlzP1 PHE 317 HD2 -0.03 -0.00 -0.15 -0.04 7.28 7.05 3mlzP1 PHE 317 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 3mlzP1 PHE 317 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 3mlzP1 TYR 318 H -0.83 0.29 0.12 -0.55 8.29 7.32 3mlzP1 TYR 318 HA -0.18 0.08 0.85 -0.75 4.56 4.55 3mlzP1 TYR 318 HB2 -0.22 0.03 0.06 -0.04 3.06 2.89 3mlzP1 TYR 318 HB3 -0.14 0.01 -0.09 -0.04 2.98 2.71 3mlzP1 TYR 318 HD2 -0.07 -0.00 -0.12 -0.04 7.15 6.92 3mlzP1 TYR 318 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3mlzP1 ALA 319 H -0.05 0.04 0.12 -0.55 8.40 7.96 3mlzP1 ALA 319 HA -0.14 0.24 0.87 -0.75 4.34 4.55 3mlzP1 ALA 319 HB3 0.12 0.02 -0.03 -0.04 1.41 1.48 3mlzP1 THR 320 H 0.02 0.01 0.12 -0.55 8.28 7.88 3mlzP1 THR 320 HA 0.02 0.03 0.32 -0.75 4.39 4.01 3mlzP1 THR 320 HB 0.01 -0.00 0.26 -0.04 4.32 4.55 3mlzP1 THR 320 HG23 0.02 0.00 0.05 -0.04 1.22 1.25 3mlzP1 GLY 321 H 0.01 0.15 0.25 -0.55 8.43 8.29 3mlzP1 GLY 321 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 3mlzP1 GLY 321 HA3 0.02 0.10 0.64 -0.51 4.01 4.25 3mlzP1 GLN 322 H 0.01 0.06 -0.04 -0.55 8.47 7.95 3mlzP1 GLN 322 HA 0.02 0.15 0.44 -0.75 4.36 4.22 3mlzP1 GLN 322 HB2 0.01 0.04 0.07 -0.04 2.15 2.24 3mlzP1 GLN 322 HB3 0.02 0.02 0.25 -0.04 2.02 2.26 3mlzP1 GLN 322 HG2 0.03 0.04 0.10 -0.04 2.40 2.52 3mlzP1 GLN 322 HG3 0.02 0.13 0.03 -0.04 2.39 2.53 3mlzP1 GLN 322 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 3mlzP1 GLN 322 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 3mlzP1 ILE 323 H 0.01 0.12 -0.03 -0.55 8.25 7.79 3mlzP1 ILE 323 HA 0.01 0.04 0.33 -0.75 4.18 3.80 3mlzP1 ILE 323 HB 0.01 0.05 0.07 -0.04 1.89 1.97 3mlzP1 ILE 323 HG12 0.01 -0.06 -0.29 -0.04 1.49 1.12 3mlzP1 ILE 323 HG13 0.01 0.23 -0.20 -0.04 1.21 1.21 3mlzP1 ILE 323 HG23 0.01 0.00 0.03 -0.04 0.93 0.93 3mlzP1 ILE 323 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 3mlzP1 THR 324 H 0.01 1.14 0.19 -0.55 8.28 9.07 3mlzP1 THR 324 HA 0.00 0.18 0.91 -0.75 4.39 4.73 3mlzP1 THR 324 HB 0.00 -0.03 0.17 -0.04 4.32 4.43 3mlzP1 THR 324 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 3mlzP1 GLY 325 H 0.01 -0.16 -0.33 -0.55 8.43 7.40 3mlzP1 GLY 325 HA2 0.01 -0.03 0.25 -0.51 4.01 3.72 3mlzP1 GLY 325 HA3 0.00 0.18 0.28 -0.51 4.01 3.96 3mlzP1 ASP 326 H 0.00 0.20 0.04 -0.55 8.40 8.09 3mlzP1 ASP 326 HA 0.01 0.29 0.70 -0.75 4.63 4.87 3mlzP1 ASP 326 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 3mlzP1 ASP 326 HB3 0.01 0.06 0.00 -0.04 2.70 2.73