============================================================================= 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. TRP 8 1.040 6.536 -5.644 -9.585 -99.200 -91.000 TRP6 8 1.020 6.672 -5.911 -7.256 -99.200 -91.000 HIS 10 0.900 8.146 3.388 -13.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6qB1 MET 331 HA 0.01 -0.07 0.17 -0.75 4.52 3.87 2k6qB1 MET 331 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 2k6qB1 MET 331 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 2k6qB1 MET 331 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 2k6qB1 MET 331 HG3 0.00 0.01 0.07 -0.04 2.56 2.60 2k6qB1 MET 331 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 2k6qB1 SER 332 H 0.01 0.13 -0.01 -0.55 8.46 8.04 2k6qB1 SER 332 HA 0.01 0.28 0.89 -0.75 4.49 4.92 2k6qB1 SER 332 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 2k6qB1 SER 332 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 2k6qB1 GLY 333 H 0.02 0.15 -0.17 -0.55 8.43 7.88 2k6qB1 GLY 333 HA2 0.01 -0.01 0.53 -0.51 4.01 4.03 2k6qB1 GLY 333 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 2k6qB1 GLY 334 H 0.02 0.12 0.21 -0.55 8.43 8.23 2k6qB1 GLY 334 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 2k6qB1 GLY 334 HA3 0.04 0.05 0.41 -0.51 4.01 4.00 2k6qB1 ASP 335 H 0.06 0.08 0.12 -0.55 8.40 8.12 2k6qB1 ASP 335 HA 0.10 0.39 0.83 -0.75 4.63 5.19 2k6qB1 ASP 335 HB2 0.08 -0.01 -0.03 -0.04 2.71 2.70 2k6qB1 ASP 335 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 2k6qB1 ASP 336 H 0.09 0.05 -0.01 -0.55 8.40 7.98 2k6qB1 ASP 336 HA 0.11 0.03 0.32 -0.75 4.63 4.34 2k6qB1 ASP 336 HB2 0.05 0.06 -0.01 -0.04 2.71 2.77 2k6qB1 ASP 336 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 2k6qB1 ASP 337 H 0.14 0.11 -0.67 -0.55 8.40 7.43 2k6qB1 ASP 337 HA 0.01 0.12 0.95 -0.75 4.63 4.96 2k6qB1 ASP 337 HB2 0.09 0.12 -0.04 -0.04 2.71 2.84 2k6qB1 ASP 337 HB3 0.02 -0.03 -0.08 -0.04 2.70 2.58 2k6qB1 TRP 338 H 0.07 0.07 0.05 -0.55 7.97 7.61 2k6qB1 TRP 338 HA 0.00 0.08 0.36 -0.75 4.62 4.31 2k6qB1 TRP 338 HB2 0.01 0.08 0.14 -0.04 3.23 3.42 2k6qB1 TRP 338 HB3 -0.01 -0.10 0.20 -0.04 3.23 3.28 2k6qB1 TRP 338 HD1 0.01 0.13 -0.12 -0.04 7.22 7.20 2k6qB1 TRP 338 HE1 0.01 0.02 -0.01 -0.04 10.20 10.17 2k6qB1 TRP 338 HE3 0.00 -0.02 0.03 -0.04 7.59 7.56 2k6qB1 TRP 338 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2k6qB1 TRP 338 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 2k6qB1 TRP 338 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2k6qB1 THR 339 H 0.25 0.01 0.11 -0.55 8.28 8.10 2k6qB1 THR 339 HA -0.20 0.23 0.61 -0.75 4.39 4.27 2k6qB1 THR 339 HB -0.01 0.00 0.10 -0.04 4.32 4.37 2k6qB1 THR 339 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.97 2k6qB1 HIS 340 H -0.47 0.22 0.09 -0.55 8.41 7.71 2k6qB1 HIS 340 HA 0.03 0.15 0.81 -0.75 4.63 4.88 2k6qB1 HIS 340 HB2 0.02 -0.05 -0.05 -0.04 3.26 3.14 2k6qB1 HIS 340 HB3 0.01 0.08 -0.02 -0.04 3.20 3.23 2k6qB1 HIS 340 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 2k6qB1 HIS 340 HE1 0.03 0.10 -0.02 -0.04 7.75 7.82 2k6qB1 LEU 341 H 0.08 0.21 0.03 -0.55 8.37 8.14 2k6qB1 LEU 341 HA 0.04 0.14 0.73 -0.75 4.35 4.51 2k6qB1 LEU 341 HB2 0.04 0.01 0.17 -0.04 1.64 1.82 2k6qB1 LEU 341 HB3 0.03 0.03 0.00 -0.04 1.64 1.66 2k6qB1 LEU 341 HG 0.05 0.03 -0.02 -0.04 1.64 1.65 2k6qB1 LEU 341 HD13 0.02 0.01 -0.04 -0.04 0.93 0.89 2k6qB1 LEU 341 HD23 0.03 0.03 -0.34 -0.04 0.89 0.58 2k6qB1 SER 342 H 0.05 0.32 0.15 -0.55 8.46 8.43 2k6qB1 SER 342 HA 0.04 0.19 0.86 -0.75 4.49 4.83 2k6qB1 SER 342 HB2 0.04 -0.11 0.15 -0.04 3.95 3.99 2k6qB1 SER 342 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 2k6qB1 SER 343 H 0.02 0.26 0.16 -0.55 8.46 8.36 2k6qB1 SER 343 HA 0.02 0.14 0.48 -0.75 4.49 4.38 2k6qB1 SER 343 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 2k6qB1 SER 343 HB3 0.01 0.03 0.10 -0.04 3.93 4.04 2k6qB1 LYS 344 H 0.02 -0.05 -0.45 -0.55 8.42 7.38 2k6qB1 LYS 344 HA 0.01 0.24 0.72 -0.75 4.32 4.53 2k6qB1 LYS 344 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 2k6qB1 LYS 344 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2k6qB1 LYS 344 HG2 0.02 -0.11 0.01 -0.04 1.46 1.33 2k6qB1 LYS 344 HG3 0.01 0.07 -0.03 -0.04 1.46 1.47 2k6qB1 LYS 344 HD2 0.01 -0.15 0.03 -0.04 1.69 1.55 2k6qB1 LYS 344 HD3 0.02 0.02 0.04 -0.04 1.68 1.71 2k6qB1 LYS 344 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 2k6qB1 LYS 344 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 2k6qB1 GLU 345 H 0.02 0.07 -0.19 -0.55 8.60 7.95 2k6qB1 GLU 345 HA 0.02 0.15 0.55 -0.75 4.29 4.25 2k6qB1 GLU 345 HB2 0.03 0.08 0.09 -0.04 2.09 2.24 2k6qB1 GLU 345 HB3 0.02 0.01 0.15 -0.04 1.99 2.14 2k6qB1 GLU 345 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 2k6qB1 GLU 345 HG3 0.03 -0.18 0.01 -0.04 2.34 2.16 2k6qB1 VAL 346 H 0.01 -0.02 -0.82 -0.55 8.24 6.86 2k6qB1 VAL 346 HA 0.01 0.10 0.50 -0.75 4.13 3.99 2k6qB1 VAL 346 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 2k6qB1 VAL 346 HG13 0.01 -0.02 0.00 -0.04 0.97 0.93 2k6qB1 VAL 346 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2k6qB1 ASP 347 H 0.01 0.10 0.03 -0.55 8.40 7.98 2k6qB1 ASP 347 HA 0.01 0.15 0.19 -0.75 4.63 4.23 2k6qB1 ASP 347 HB2 0.00 0.01 0.08 -0.04 2.71 2.76 2k6qB1 ASP 347 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73