============================================================================= 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 41 1.040 11.397 3.012 -2.803 -99.200 -91.000 TRP6 41 1.020 10.003 4.037 -1.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwhA6 GLY 421 HA2 0.00 -0.13 0.20 -0.51 4.01 3.57 2jwhA6 GLY 421 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 2jwhA6 THR 422 H 0.00 -0.05 0.08 -0.55 8.28 7.76 2jwhA6 THR 422 HA 0.00 0.18 0.59 -0.75 4.39 4.41 2jwhA6 THR 422 HB 0.00 0.12 -0.17 -0.04 4.32 4.22 2jwhA6 THR 422 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 2jwhA6 LYS 423 H 0.00 0.10 0.05 -0.55 8.42 8.01 2jwhA6 LYS 423 HA 0.00 0.18 0.34 -0.75 4.32 4.08 2jwhA6 LYS 423 HB2 0.00 0.00 -0.05 -0.04 1.87 1.79 2jwhA6 LYS 423 HB3 0.00 0.15 0.09 -0.04 1.79 1.99 2jwhA6 LYS 423 HG2 0.00 -0.06 0.07 -0.04 1.46 1.42 2jwhA6 LYS 423 HG3 0.00 0.01 0.20 -0.04 1.46 1.64 2jwhA6 LYS 423 HD2 0.00 -0.08 0.05 -0.04 1.69 1.62 2jwhA6 LYS 423 HD3 0.00 0.15 0.18 -0.04 1.68 1.97 2jwhA6 LYS 423 HE2 0.00 -0.08 0.02 -0.04 2.99 2.89 2jwhA6 LYS 423 HE3 0.00 -0.09 0.05 -0.04 2.99 2.91 2jwhA6 ALA 424 H 0.00 -0.19 -0.21 -0.55 8.40 7.46 2jwhA6 ALA 424 HA 0.00 0.18 0.56 -0.75 4.34 4.33 2jwhA6 ALA 424 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 2jwhA6 SER 425 H 0.00 -0.06 -0.07 -0.55 8.46 7.78 2jwhA6 SER 425 HA 0.00 0.26 0.77 -0.75 4.49 4.77 2jwhA6 SER 425 HB2 0.00 0.05 -0.00 -0.04 3.95 3.95 2jwhA6 SER 425 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 2jwhA6 LYS 426 H 0.00 0.12 0.08 -0.55 8.42 8.07 2jwhA6 LYS 426 HA 0.00 0.12 0.49 -0.75 4.32 4.19 2jwhA6 LYS 426 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2jwhA6 LYS 426 HB3 0.00 -0.02 0.20 -0.04 1.79 1.93 2jwhA6 LYS 426 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.20 2jwhA6 LYS 426 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 2jwhA6 LYS 426 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2jwhA6 LYS 426 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2jwhA6 LYS 426 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2jwhA6 LYS 426 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2jwhA6 SER 427 H 0.00 0.36 0.19 -0.55 8.46 8.47 2jwhA6 SER 427 HA 0.00 -0.01 0.49 -0.75 4.49 4.22 2jwhA6 SER 427 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 2jwhA6 SER 427 HB3 0.00 0.12 -0.03 -0.04 3.93 3.99 2jwhA6 GLY 428 H 0.00 0.07 0.05 -0.55 8.43 8.01 2jwhA6 GLY 428 HA2 0.01 0.15 0.46 -0.51 4.01 4.11 2jwhA6 GLY 428 HA3 0.01 -0.01 0.39 -0.51 4.01 3.88 2jwhA6 VAL 429 H 0.01 0.25 0.09 -0.55 8.24 8.03 2jwhA6 VAL 429 HA 0.00 0.17 0.54 -0.75 4.13 4.09 2jwhA6 VAL 429 HB 0.00 0.16 -0.20 -0.04 2.12 2.05 2jwhA6 VAL 429 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 2jwhA6 VAL 429 HG23 0.00 -0.06 -0.00 -0.04 0.95 0.84 2jwhA6 PRO 430 HA 0.00 0.10 0.33 -0.51 4.44 4.36 2jwhA6 PRO 430 HB2 0.00 -0.07 0.08 -0.04 2.28 2.25 2jwhA6 PRO 430 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2jwhA6 PRO 430 HG2 0.00 0.11 0.08 -0.04 2.03 2.18 2jwhA6 PRO 430 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2jwhA6 PRO 430 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2jwhA6 PRO 430 HD3 0.00 0.20 0.09 -0.04 3.65 3.90 2jwhA6 VAL 431 H 0.00 0.14 -0.19 -0.55 8.24 7.64 2jwhA6 VAL 431 HA 0.00 0.03 0.21 -0.75 4.13 3.62 2jwhA6 VAL 431 HB 0.00 -0.03 -0.14 -0.04 2.12 1.91 2jwhA6 VAL 431 HG13 0.00 0.09 -0.10 -0.04 0.97 0.92 2jwhA6 VAL 431 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2jwhA6 THR 432 H 0.00 0.03 -0.22 -0.55 8.28 7.54 2jwhA6 THR 432 HA 0.00 -0.02 0.25 -0.75 4.39 3.86 2jwhA6 THR 432 HB 0.00 0.21 0.16 -0.04 4.32 4.65 2jwhA6 THR 432 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2jwhA6 GLN 433 H 0.00 0.12 -0.53 -0.55 8.47 7.51 2jwhA6 GLN 433 HA 0.00 0.10 0.53 -0.75 4.36 4.23 2jwhA6 GLN 433 HB2 0.00 0.15 -0.24 -0.04 2.15 2.03 2jwhA6 GLN 433 HB3 0.00 0.14 0.10 -0.04 2.02 2.21 2jwhA6 GLN 433 HG2 0.00 -0.16 0.17 -0.04 2.40 2.38 2jwhA6 GLN 433 HG3 0.00 0.01 0.11 -0.04 2.39 2.47 2jwhA6 GLN 433 HE21 0.00 -0.10 0.07 -0.04 6.97 6.91 2jwhA6 GLN 433 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 2jwhA6 THR 434 H 0.00 0.13 -0.09 -0.55 8.28 7.78 2jwhA6 THR 434 HA 0.00 0.10 0.65 -0.75 4.39 4.39 2jwhA6 THR 434 HB 0.00 -0.08 0.09 -0.04 4.32 4.29 2jwhA6 THR 434 HG23 0.00 0.01 0.04 -0.04 1.22 1.24 2jwhA6 GLN 435 H 0.00 0.56 -0.06 -0.55 8.47 8.42 2jwhA6 GLN 435 HA 0.00 0.12 0.36 -0.75 4.36 4.09 2jwhA6 GLN 435 HB2 0.00 -0.15 0.15 -0.04 2.15 2.11 2jwhA6 GLN 435 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2jwhA6 GLN 435 HG2 0.00 0.18 -0.00 -0.04 2.40 2.54 2jwhA6 GLN 435 HG3 0.00 -0.00 0.04 -0.04 2.39 2.39 2jwhA6 GLN 435 HE21 0.00 0.02 -0.03 -0.04 6.97 6.91 2jwhA6 GLN 435 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 2jwhA6 THR 436 H 0.00 0.07 -0.02 -0.55 8.28 7.79 2jwhA6 THR 436 HA 0.00 -0.04 0.26 -0.75 4.39 3.86 2jwhA6 THR 436 HB 0.00 0.22 0.07 -0.04 4.32 4.58 2jwhA6 THR 436 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2jwhA6 ALA 437 H 0.00 -0.06 -0.16 -0.55 8.40 7.63 2jwhA6 ALA 437 HA 0.00 0.27 0.54 -0.75 4.34 4.39 2jwhA6 ALA 437 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.29 2jwhA6 GLY 438 H 0.00 -0.06 0.01 -0.55 8.43 7.83 2jwhA6 GLY 438 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 2jwhA6 GLY 438 HA3 0.00 0.23 0.50 -0.51 4.01 4.22 2jwhA6 ALA 439 H 0.00 -0.04 -0.10 -0.55 8.40 7.72 2jwhA6 ALA 439 HA -0.00 0.16 0.58 -0.75 4.34 4.33 2jwhA6 ALA 439 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 2jwhA6 ASP 440 H 0.00 0.11 -0.06 -0.55 8.40 7.90 2jwhA6 ASP 440 HA -0.00 0.22 0.68 -0.75 4.63 4.78 2jwhA6 ASP 440 HB2 0.00 0.04 -0.16 -0.04 2.71 2.54 2jwhA6 ASP 440 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 2jwhA6 THR 441 H -0.00 0.19 -0.07 -0.55 8.28 7.86 2jwhA6 THR 441 HA 0.00 0.09 0.43 -0.75 4.39 4.16 2jwhA6 THR 441 HB -0.00 0.02 0.06 -0.04 4.32 4.37 2jwhA6 THR 441 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 2jwhA6 THR 442 H -0.00 0.09 -0.24 -0.55 8.28 7.58 2jwhA6 THR 442 HA -0.00 0.08 0.28 -0.75 4.39 3.99 2jwhA6 THR 442 HB 0.00 0.07 0.22 -0.04 4.32 4.57 2jwhA6 THR 442 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 2jwhA6 ALA 443 H 0.00 0.71 -0.45 -0.55 8.40 8.11 2jwhA6 ALA 443 HA 0.00 0.01 0.28 -0.75 4.34 3.89 2jwhA6 ALA 443 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35 2jwhA6 GLU 444 H 0.00 0.11 -0.25 -0.55 8.60 7.92 2jwhA6 GLU 444 HA 0.01 -0.24 0.57 -0.75 4.29 3.88 2jwhA6 GLU 444 HB2 -0.01 0.23 0.32 -0.04 2.09 2.59 2jwhA6 GLU 444 HB3 -0.02 0.14 0.06 -0.04 1.99 2.14 2jwhA6 GLU 444 HG2 -0.01 0.20 -0.29 -0.04 2.34 2.20 2jwhA6 GLU 444 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2jwhA6 LYS 445 H 0.01 0.10 0.10 -0.55 8.42 8.08 2jwhA6 LYS 445 HA 0.01 0.17 0.47 -0.75 4.32 4.22 2jwhA6 LYS 445 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 2jwhA6 LYS 445 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 2jwhA6 LYS 445 HG2 0.01 -0.06 0.21 -0.04 1.46 1.58 2jwhA6 LYS 445 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 2jwhA6 LYS 445 HD2 0.01 0.01 0.08 -0.04 1.69 1.74 2jwhA6 LYS 445 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2jwhA6 LYS 445 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 2jwhA6 LYS 445 HE3 0.00 0.22 0.07 -0.04 2.99 3.24 2jwhA6 CYS 446 H 0.03 -0.08 -0.44 -0.55 8.50 7.46 2jwhA6 CYS 446 HA 0.04 0.12 0.23 -0.75 4.58 4.21 2jwhA6 CYS 446 HB2 0.04 -0.06 -0.17 -0.04 2.97 2.73 2jwhA6 CYS 446 HB3 0.07 0.01 -0.42 -0.04 2.97 2.59 2jwhA6 LYS 447 H 0.03 0.25 -0.91 -0.55 8.42 7.23 2jwhA6 LYS 447 HA 0.07 -0.16 0.43 -0.75 4.32 3.90 2jwhA6 LYS 447 HB2 0.01 0.20 0.24 -0.04 1.87 2.27 2jwhA6 LYS 447 HB3 0.02 -0.02 0.12 -0.04 1.79 1.86 2jwhA6 LYS 447 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2jwhA6 LYS 447 HG3 -0.02 -0.10 0.14 -0.04 1.46 1.44 2jwhA6 LYS 447 HD2 -0.02 0.03 0.05 -0.04 1.69 1.70 2jwhA6 LYS 447 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 2jwhA6 LYS 447 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.88 2jwhA6 LYS 447 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2jwhA6 GLY 448 H 0.12 0.09 0.15 -0.55 8.43 8.23 2jwhA6 GLY 448 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 2jwhA6 GLY 448 HA3 0.05 0.25 0.84 -0.51 4.01 4.63 2jwhA6 LYS 449 H 0.11 0.40 0.01 -0.55 8.42 8.39 2jwhA6 LYS 449 HA 0.04 0.03 0.53 -0.75 4.32 4.17 2jwhA6 LYS 449 HB2 0.09 0.07 -0.01 -0.04 1.87 1.98 2jwhA6 LYS 449 HB3 0.01 -0.12 -0.12 -0.04 1.79 1.52 2jwhA6 LYS 449 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 2jwhA6 LYS 449 HG3 0.05 0.14 -0.05 -0.04 1.46 1.56 2jwhA6 LYS 449 HD2 0.00 -0.06 -0.13 -0.04 1.69 1.46 2jwhA6 LYS 449 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 2jwhA6 LYS 449 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 2jwhA6 LYS 449 HE3 0.03 -0.03 -0.34 -0.04 2.99 2.60 2jwhA6 GLY 450 H -0.00 0.09 0.17 -0.55 8.43 8.14 2jwhA6 GLY 450 HA2 0.05 0.17 0.40 -0.51 4.01 4.13 2jwhA6 GLY 450 HA3 -0.08 0.00 0.36 -0.51 4.01 3.79 2jwhA6 GLU 451 H -0.46 0.17 0.11 -0.55 8.60 7.87 2jwhA6 GLU 451 HA -2.14 0.18 0.27 -0.75 4.29 1.84 2jwhA6 GLU 451 HB2 -1.10 0.05 0.07 -0.04 2.09 1.06 2jwhA6 GLU 451 HB3 -0.45 -0.07 0.11 -0.04 1.99 1.53 2jwhA6 GLU 451 HG2 -0.88 0.08 -0.02 -0.04 2.34 1.48 2jwhA6 GLU 451 HG3 -0.44 0.04 -0.02 -0.04 2.34 1.88 2jwhA6 LYS 452 H -0.29 -0.02 -0.26 -0.55 8.42 7.29 2jwhA6 LYS 452 HA -0.19 0.14 0.32 -0.75 4.32 3.84 2jwhA6 LYS 452 HB2 -0.11 -0.08 0.00 -0.04 1.87 1.64 2jwhA6 LYS 452 HB3 -0.10 0.06 -0.04 -0.04 1.79 1.67 2jwhA6 LYS 452 HG2 -0.14 -0.09 0.01 -0.04 1.46 1.20 2jwhA6 LYS 452 HG3 -0.08 0.03 -0.00 -0.04 1.46 1.36 2jwhA6 LYS 452 HD2 -0.08 0.03 -0.02 -0.04 1.69 1.58 2jwhA6 LYS 452 HD3 -0.14 0.04 -0.09 -0.04 1.68 1.44 2jwhA6 LYS 452 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.80 2jwhA6 LYS 452 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 2jwhA6 ASP 453 H -0.16 -0.07 -0.35 -0.55 8.40 7.27 2jwhA6 ASP 453 HA -0.06 0.09 0.40 -0.75 4.63 4.30 2jwhA6 ASP 453 HB2 -0.05 -0.05 0.03 -0.04 2.71 2.60 2jwhA6 ASP 453 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 2jwhA6 CYS 454 H -0.19 0.69 -0.36 -0.55 8.50 8.09 2jwhA6 CYS 454 HA 0.02 0.01 0.39 -0.75 4.58 4.25 2jwhA6 CYS 454 HB2 0.14 0.02 -0.14 -0.04 2.97 2.95 2jwhA6 CYS 454 HB3 -0.23 -0.02 -0.04 -0.04 2.97 2.64 2jwhA6 LYS 455 H -0.03 0.49 0.08 -0.55 8.42 8.41 2jwhA6 LYS 455 HA -0.06 0.09 0.43 -0.75 4.32 4.02 2jwhA6 LYS 455 HB2 -0.03 0.16 0.13 -0.04 1.87 2.08 2jwhA6 LYS 455 HB3 -0.01 -0.15 0.12 -0.04 1.79 1.71 2jwhA6 LYS 455 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.43 2jwhA6 LYS 455 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.37 2jwhA6 LYS 455 HD2 -0.05 0.01 0.11 -0.04 1.69 1.71 2jwhA6 LYS 455 HD3 -0.05 0.10 0.06 -0.04 1.68 1.75 2jwhA6 LYS 455 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 2jwhA6 LYS 455 HE3 -0.04 0.00 0.04 -0.04 2.99 2.95 2jwhA6 SER 456 H -0.02 0.10 0.20 -0.55 8.46 8.20 2jwhA6 SER 456 HA 0.06 0.30 0.43 -0.75 4.49 4.53 2jwhA6 SER 456 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 2jwhA6 SER 456 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 2jwhA6 PRO 457 HA 0.02 0.06 0.36 -0.51 4.44 4.37 2jwhA6 PRO 457 HB2 0.01 0.03 -0.07 -0.04 2.28 2.21 2jwhA6 PRO 457 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2jwhA6 PRO 457 HG2 -0.00 0.03 0.04 -0.04 2.03 2.06 2jwhA6 PRO 457 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2jwhA6 PRO 457 HD2 -0.00 0.02 -0.05 -0.04 3.68 3.61 2jwhA6 PRO 457 HD3 0.00 0.07 0.15 -0.04 3.65 3.84 2jwhA6 ASP 458 H 0.01 0.06 -0.52 -0.55 8.40 7.41 2jwhA6 ASP 458 HA 0.01 0.03 0.49 -0.75 4.63 4.41 2jwhA6 ASP 458 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 2jwhA6 ASP 458 HB3 0.01 0.11 0.11 -0.04 2.70 2.90 2jwhA6 CYS 459 H 0.04 0.92 0.02 -0.55 8.50 8.93 2jwhA6 CYS 459 HA 0.05 0.01 0.76 -0.75 4.58 4.65 2jwhA6 CYS 459 HB2 0.08 -0.05 -0.14 -0.04 2.97 2.82 2jwhA6 CYS 459 HB3 0.10 0.06 -0.05 -0.04 2.97 3.03 2jwhA6 LYS 460 H 0.06 0.34 0.23 -0.55 8.42 8.50 2jwhA6 LYS 460 HA 0.10 0.10 0.65 -0.75 4.32 4.42 2jwhA6 LYS 460 HB2 0.04 -0.02 0.04 -0.04 1.87 1.88 2jwhA6 LYS 460 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.75 2jwhA6 LYS 460 HG2 0.04 -0.05 -0.00 -0.04 1.46 1.40 2jwhA6 LYS 460 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 2jwhA6 LYS 460 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 2jwhA6 LYS 460 HD3 0.05 0.14 -0.11 -0.04 1.68 1.71 2jwhA6 LYS 460 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2jwhA6 LYS 460 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 2jwhA6 TRP 461 H 0.23 0.18 0.20 -0.55 7.97 8.04 2jwhA6 TRP 461 HA 0.00 0.13 0.94 -0.75 4.62 4.93 2jwhA6 TRP 461 HB2 0.00 0.16 -0.03 -0.04 3.23 3.31 2jwhA6 TRP 461 HB3 0.00 -0.03 0.15 -0.04 3.23 3.31 2jwhA6 TRP 461 HD1 0.00 0.01 -0.08 -0.04 7.22 7.10 2jwhA6 TRP 461 HE1 0.00 0.06 -0.13 -0.04 10.20 10.09 2jwhA6 TRP 461 HE3 0.00 0.05 -0.25 -0.04 7.59 7.35 2jwhA6 TRP 461 HZ2 0.00 0.04 -0.09 -0.04 7.44 7.36 2jwhA6 TRP 461 HZ3 0.00 0.23 -0.20 -0.04 7.13 7.12 2jwhA6 TRP 461 HH2 0.00 0.01 -0.22 -0.04 7.19 6.94 2jwhA6 GLU 462 H -0.63 0.59 0.18 -0.55 8.60 8.19 2jwhA6 GLU 462 HA -0.16 0.18 0.68 -0.75 4.29 4.24 2jwhA6 GLU 462 HB2 -0.23 0.12 0.07 -0.04 2.09 2.00 2jwhA6 GLU 462 HB3 -0.39 -0.19 0.21 -0.04 1.99 1.58 2jwhA6 GLU 462 HG2 -0.14 0.03 0.05 -0.04 2.34 2.24 2jwhA6 GLU 462 HG3 -0.16 -0.09 0.14 -0.04 2.34 2.20 2jwhA6 GLY 463 H -0.28 0.08 0.14 -0.55 8.43 7.82 2jwhA6 GLY 463 HA2 -0.09 0.19 0.61 -0.51 4.01 4.21 2jwhA6 GLY 463 HA3 -0.13 0.02 0.32 -0.51 4.01 3.71 2jwhA6 GLY 464 H -0.43 0.00 -0.03 -0.55 8.43 7.43 2jwhA6 GLY 464 HA2 -0.20 0.15 0.45 -0.51 4.01 3.90 2jwhA6 GLY 464 HA3 -0.12 0.04 0.33 -0.51 4.01 3.76 2jwhA6 THR 465 H -1.49 0.18 -0.08 -0.55 8.28 6.34 2jwhA6 THR 465 HA -0.35 0.09 0.50 -0.75 4.39 3.87 2jwhA6 THR 465 HB -0.21 0.15 -0.06 -0.04 4.32 4.15 2jwhA6 THR 465 HG23 -0.27 -0.06 -0.07 -0.04 1.22 0.78 2jwhA6 CYS 466 H -0.01 0.06 0.12 -0.55 8.50 8.13 2jwhA6 CYS 466 HA 0.20 0.26 0.78 -0.75 4.58 5.07 2jwhA6 CYS 466 HB2 0.52 0.11 -0.01 -0.04 2.97 3.55 2jwhA6 CYS 466 HB3 0.17 -0.05 -0.36 -0.04 2.97 2.68 2jwhA6 LYS 467 H 0.09 0.76 0.27 -0.55 8.42 8.98 2jwhA6 LYS 467 HA 0.02 -0.10 0.73 -0.75 4.32 4.21 2jwhA6 LYS 467 HB2 -0.01 0.26 0.29 -0.04 1.87 2.37 2jwhA6 LYS 467 HB3 -0.04 -0.03 -0.16 -0.04 1.79 1.52 2jwhA6 LYS 467 HG2 -0.01 0.08 -0.10 -0.04 1.46 1.39 2jwhA6 LYS 467 HG3 0.01 0.03 -0.14 -0.04 1.46 1.33 2jwhA6 LYS 467 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.49 2jwhA6 LYS 467 HD3 -0.01 0.08 -0.02 -0.04 1.68 1.69 2jwhA6 LYS 467 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2jwhA6 LYS 467 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.81 2jwhA6 ASP 468 H 0.01 0.28 -0.10 -0.55 8.40 8.05 2jwhA6 ASP 468 HA 0.03 0.20 0.43 -0.75 4.63 4.54 2jwhA6 ASP 468 HB2 0.01 0.03 -0.02 -0.04 2.71 2.68 2jwhA6 ASP 468 HB3 0.01 0.11 0.06 -0.04 2.70 2.85