============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 4 1.040 26.156 58.087 110.113 -99.200 -91.000 TRP6 4 1.020 27.489 56.129 110.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q26B1 ALA 364 HA 0.03 0.00 0.19 -0.75 4.34 3.81 2q26B1 ALA 364 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 2q26B1 SER 365 H 0.03 0.22 0.05 -0.55 8.46 8.21 2q26B1 SER 365 HA 0.04 0.04 0.42 -0.75 4.49 4.24 2q26B1 SER 365 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 2q26B1 SER 365 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 2q26B1 MET 366 H 0.09 0.65 -0.50 -0.55 8.47 8.16 2q26B1 MET 366 HA 0.08 0.25 0.88 -0.75 4.52 4.98 2q26B1 MET 366 HB2 0.08 0.01 -0.04 -0.04 2.15 2.16 2q26B1 MET 366 HB3 0.12 0.03 -0.08 -0.04 2.03 2.07 2q26B1 MET 366 HG2 0.05 0.01 -0.10 -0.04 2.63 2.54 2q26B1 MET 366 HG3 0.05 0.03 -0.04 -0.04 2.56 2.56 2q26B1 MET 366 HE3 0.12 -0.00 -0.08 -0.04 2.10 2.10 2q26B1 TRP 367 H 0.27 0.32 0.22 -0.55 7.97 8.23 2q26B1 TRP 367 HA 0.00 0.16 0.63 -0.75 4.62 4.66 2q26B1 TRP 367 HB2 0.00 0.04 0.13 -0.04 3.23 3.36 2q26B1 TRP 367 HB3 0.00 0.07 0.08 -0.04 3.23 3.34 2q26B1 TRP 367 HD1 0.00 0.03 -0.02 -0.04 7.22 7.19 2q26B1 TRP 367 HE1 0.00 0.03 0.00 -0.04 10.20 10.19 2q26B1 TRP 367 HE3 0.00 0.01 0.09 -0.04 7.59 7.64 2q26B1 TRP 367 HZ2 0.00 0.03 0.00 -0.04 7.44 7.43 2q26B1 TRP 367 HZ3 0.00 0.03 0.01 -0.04 7.13 7.13 2q26B1 TRP 367 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 2q26B1 GLU 368 H 0.10 0.12 -0.17 -0.55 8.60 8.10 2q26B1 GLU 368 HA -0.14 0.15 0.51 -0.75 4.29 4.05 2q26B1 GLU 368 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 2q26B1 GLU 368 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 2q26B1 GLU 368 HG2 0.02 0.05 -0.02 -0.04 2.34 2.34 2q26B1 GLU 368 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 2q26B1 ARG 369 H 0.01 0.08 -0.75 -0.55 8.46 7.24 2q26B1 ARG 369 HA -0.04 0.16 0.54 -0.75 4.34 4.25 2q26B1 ARG 369 HB2 0.01 0.22 0.07 -0.04 1.90 2.17 2q26B1 ARG 369 HB3 0.03 0.14 0.04 -0.04 1.80 1.97 2q26B1 ARG 369 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2q26B1 ARG 369 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 2q26B1 ARG 369 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2q26B1 ARG 369 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 2q26B1 VAL 370 H -0.10 0.10 -0.42 -0.55 8.24 7.28 2q26B1 VAL 370 HA -0.05 0.17 0.67 -0.75 4.13 4.17 2q26B1 VAL 370 HB -0.39 0.07 0.11 -0.04 2.12 1.87 2q26B1 VAL 370 HG13 0.13 -0.01 0.03 -0.04 0.97 1.08 2q26B1 VAL 370 HG23 0.28 0.15 0.08 -0.04 0.95 1.42 2q26B1 LYS 371 H -0.36 0.22 -0.31 -0.55 8.42 7.41 2q26B1 LYS 371 HA -0.35 0.09 0.59 -0.75 4.32 3.90 2q26B1 LYS 371 HB2 -0.32 0.07 0.07 -0.04 1.87 1.66 2q26B1 LYS 371 HB3 -0.25 0.01 0.06 -0.04 1.79 1.57 2q26B1 LYS 371 HG2 -0.61 -0.03 0.04 -0.04 1.46 0.83 2q26B1 LYS 371 HG3 -1.18 0.16 0.09 -0.04 1.46 0.50 2q26B1 LYS 371 HD2 -0.36 -0.01 0.00 -0.04 1.69 1.28 2q26B1 LYS 371 HD3 -0.24 -0.00 0.02 -0.04 1.68 1.41 2q26B1 LYS 371 HE2 -0.23 -0.01 0.01 -0.04 2.99 2.71 2q26B1 LYS 371 HE3 -0.77 -0.01 -0.01 -0.04 2.99 2.17 2q26B1 SER 372 H -0.14 0.16 -0.53 -0.55 8.46 7.41 2q26B1 SER 372 HA -0.08 0.22 0.63 -0.75 4.49 4.51 2q26B1 SER 372 HB2 -0.07 0.04 0.03 -0.04 3.95 3.90 2q26B1 SER 372 HB3 -0.06 0.04 0.02 -0.04 3.93 3.88 2q26B1 ILE 373 H -0.10 -0.03 -0.62 -0.55 8.25 6.95 2q26B1 ILE 373 HA -0.03 0.19 0.66 -0.75 4.18 4.24 2q26B1 ILE 373 HB -0.05 0.05 0.08 -0.04 1.89 1.93 2q26B1 ILE 373 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 2q26B1 ILE 373 HG13 -0.03 0.24 -0.10 -0.04 1.21 1.28 2q26B1 ILE 373 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2q26B1 ILE 373 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.79 2q26B1 ILE 374 H -0.10 0.20 -0.04 -0.55 8.25 7.76 2q26B1 ILE 374 HA -0.04 0.09 0.47 -0.75 4.18 3.94 2q26B1 ILE 374 HB -0.12 -0.01 0.18 -0.04 1.89 1.90 2q26B1 ILE 374 HG12 -0.04 -0.04 0.07 -0.04 1.49 1.44 2q26B1 ILE 374 HG13 -0.12 0.41 0.21 -0.04 1.21 1.68 2q26B1 ILE 374 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 2q26B1 ILE 374 HD13 -0.12 -0.03 0.00 -0.04 0.88 0.69 2q26B1 LYS 375 H -0.08 0.25 -0.28 -0.55 8.42 7.76 2q26B1 LYS 375 HA -0.04 0.18 0.72 -0.75 4.32 4.43 2q26B1 LYS 375 HB2 -0.07 0.22 0.21 -0.04 1.87 2.19 2q26B1 LYS 375 HB3 -0.04 0.01 0.20 -0.04 1.79 1.92 2q26B1 LYS 375 HG2 -0.04 0.07 -0.01 -0.04 1.46 1.44 2q26B1 LYS 375 HG3 -0.06 -0.07 -0.05 -0.04 1.46 1.24 2q26B1 LYS 375 HD2 -0.06 0.01 0.05 -0.04 1.69 1.64 2q26B1 LYS 375 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2q26B1 LYS 375 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2q26B1 LYS 375 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2q26B1 SER 376 H -0.03 -0.15 -0.47 -0.55 8.46 7.26 2q26B1 SER 376 HA -0.02 0.12 0.45 -0.75 4.49 4.29 2q26B1 SER 376 HB2 -0.03 -0.01 -0.27 -0.04 3.95 3.59 2q26B1 SER 376 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.81 2q26B1 SER 377 H -0.02 0.07 -0.01 -0.55 8.46 7.95 2q26B1 SER 377 HA -0.01 0.15 0.73 -0.75 4.49 4.61 2q26B1 SER 377 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.01 2q26B1 SER 377 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2q26B1 LEU 378 H -0.02 -0.12 -0.12 -0.55 8.37 7.56 2q26B1 LEU 378 HA -0.01 0.21 0.59 -0.75 4.35 4.39 2q26B1 LEU 378 HB2 -0.02 0.20 0.20 -0.04 1.64 1.98 2q26B1 LEU 378 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 2q26B1 LEU 378 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2q26B1 LEU 378 HD13 -0.01 0.10 -0.17 -0.04 0.93 0.80 2q26B1 LEU 378 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79