============================================================================= 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 11.797 2.373 -2.852 -99.200 -91.000 TRP6 41 1.020 10.496 3.117 -1.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwhA4 GLY 421 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 2jwhA4 GLY 421 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.60 2jwhA4 THR 422 H -0.00 0.05 0.01 -0.55 8.28 7.79 2jwhA4 THR 422 HA -0.00 0.30 0.88 -0.75 4.39 4.82 2jwhA4 THR 422 HB -0.00 -0.32 0.28 -0.04 4.32 4.23 2jwhA4 THR 422 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.17 2jwhA4 LYS 423 H -0.00 0.07 0.17 -0.55 8.42 8.11 2jwhA4 LYS 423 HA -0.00 0.21 0.53 -0.75 4.32 4.31 2jwhA4 LYS 423 HB2 -0.00 -0.14 0.12 -0.04 1.87 1.80 2jwhA4 LYS 423 HB3 -0.00 0.05 -0.01 -0.04 1.79 1.79 2jwhA4 LYS 423 HG2 -0.00 0.09 0.03 -0.04 1.46 1.54 2jwhA4 LYS 423 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.46 2jwhA4 LYS 423 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 2jwhA4 LYS 423 HD3 -0.00 -0.08 0.06 -0.04 1.68 1.62 2jwhA4 LYS 423 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 2jwhA4 LYS 423 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 2jwhA4 ALA 424 H -0.00 -0.03 -0.02 -0.55 8.40 7.80 2jwhA4 ALA 424 HA -0.00 0.01 0.25 -0.75 4.34 3.84 2jwhA4 ALA 424 HB3 -0.00 0.06 -0.02 -0.04 1.41 1.41 2jwhA4 SER 425 H -0.00 -0.09 -0.18 -0.55 8.46 7.63 2jwhA4 SER 425 HA -0.00 0.13 0.44 -0.75 4.49 4.30 2jwhA4 SER 425 HB2 -0.00 -0.02 -0.11 -0.04 3.95 3.78 2jwhA4 SER 425 HB3 -0.00 0.08 0.01 -0.04 3.93 3.97 2jwhA4 LYS 426 H -0.00 0.15 0.14 -0.55 8.42 8.16 2jwhA4 LYS 426 HA -0.00 0.13 0.31 -0.75 4.32 4.00 2jwhA4 LYS 426 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 2jwhA4 LYS 426 HB3 -0.00 -0.12 0.03 -0.04 1.79 1.66 2jwhA4 LYS 426 HG2 -0.00 0.01 -0.49 -0.04 1.46 0.94 2jwhA4 LYS 426 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 2jwhA4 LYS 426 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2jwhA4 LYS 426 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2jwhA4 LYS 426 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2jwhA4 LYS 426 HE3 -0.00 0.30 0.03 -0.04 2.99 3.28 2jwhA4 SER 427 H -0.00 -0.00 -0.19 -0.55 8.46 7.72 2jwhA4 SER 427 HA -0.00 0.00 0.22 -0.75 4.49 3.95 2jwhA4 SER 427 HB2 -0.00 0.27 -0.06 -0.04 3.95 4.12 2jwhA4 SER 427 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2jwhA4 GLY 428 H -0.00 -0.02 -0.29 -0.55 8.43 7.57 2jwhA4 GLY 428 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.78 2jwhA4 GLY 428 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 2jwhA4 VAL 429 H -0.00 0.76 -0.19 -0.55 8.24 8.25 2jwhA4 VAL 429 HA -0.00 0.12 0.78 -0.75 4.13 4.28 2jwhA4 VAL 429 HB -0.00 0.05 -0.03 -0.04 2.12 2.10 2jwhA4 VAL 429 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.76 2jwhA4 VAL 429 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 2jwhA4 PRO 430 HA -0.00 0.11 0.44 -0.51 4.44 4.48 2jwhA4 PRO 430 HB2 -0.00 -0.08 -0.04 -0.04 2.28 2.12 2jwhA4 PRO 430 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2jwhA4 PRO 430 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 2jwhA4 PRO 430 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2jwhA4 PRO 430 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2jwhA4 PRO 430 HD3 -0.00 0.11 0.05 -0.04 3.65 3.77 2jwhA4 VAL 431 H -0.00 0.21 0.01 -0.55 8.24 7.90 2jwhA4 VAL 431 HA -0.00 0.10 0.64 -0.75 4.13 4.12 2jwhA4 VAL 431 HB -0.00 0.10 -0.18 -0.04 2.12 2.01 2jwhA4 VAL 431 HG13 -0.00 0.04 0.06 -0.04 0.97 1.03 2jwhA4 VAL 431 HG23 -0.00 -0.02 0.08 -0.04 0.95 0.97 2jwhA4 THR 432 H -0.00 0.10 -0.08 -0.55 8.28 7.75 2jwhA4 THR 432 HA -0.00 -0.01 0.35 -0.75 4.39 3.97 2jwhA4 THR 432 HB -0.00 0.20 0.28 -0.04 4.32 4.75 2jwhA4 THR 432 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 2jwhA4 GLN 433 H -0.00 0.14 0.08 -0.55 8.47 8.14 2jwhA4 GLN 433 HA -0.00 0.13 0.42 -0.75 4.36 4.15 2jwhA4 GLN 433 HB2 -0.00 -0.01 0.19 -0.04 2.15 2.28 2jwhA4 GLN 433 HB3 -0.00 0.03 0.22 -0.04 2.02 2.23 2jwhA4 GLN 433 HG2 -0.00 0.02 0.05 -0.04 2.40 2.42 2jwhA4 GLN 433 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.33 2jwhA4 GLN 433 HE21 -0.00 0.06 -0.13 -0.04 6.97 6.85 2jwhA4 GLN 433 HE22 -0.00 0.03 -0.13 -0.04 7.69 7.54 2jwhA4 THR 434 H -0.00 0.83 -0.37 -0.55 8.28 8.18 2jwhA4 THR 434 HA -0.00 0.18 0.72 -0.75 4.39 4.53 2jwhA4 THR 434 HB -0.00 -0.14 0.04 -0.04 4.32 4.17 2jwhA4 THR 434 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 2jwhA4 GLN 435 H -0.00 0.16 -0.66 -0.55 8.47 7.42 2jwhA4 GLN 435 HA -0.00 0.17 0.54 -0.75 4.36 4.32 2jwhA4 GLN 435 HB2 -0.00 -0.18 0.18 -0.04 2.15 2.11 2jwhA4 GLN 435 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 2jwhA4 GLN 435 HG2 -0.00 -0.04 -0.11 -0.04 2.40 2.21 2jwhA4 GLN 435 HG3 -0.00 -0.13 0.01 -0.04 2.39 2.23 2jwhA4 GLN 435 HE21 -0.00 0.09 -0.14 -0.04 6.97 6.89 2jwhA4 GLN 435 HE22 -0.00 -0.08 -0.11 -0.04 7.69 7.46 2jwhA4 THR 436 H -0.00 -0.01 0.10 -0.55 8.28 7.82 2jwhA4 THR 436 HA -0.00 0.11 0.39 -0.75 4.39 4.13 2jwhA4 THR 436 HB -0.00 -0.08 0.15 -0.04 4.32 4.35 2jwhA4 THR 436 HG23 -0.00 0.02 -0.00 -0.04 1.22 1.19 2jwhA4 ALA 437 H -0.00 -0.09 -0.05 -0.55 8.40 7.70 2jwhA4 ALA 437 HA -0.01 0.11 0.56 -0.75 4.34 4.25 2jwhA4 ALA 437 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2jwhA4 GLY 438 H -0.01 0.06 0.12 -0.55 8.43 8.06 2jwhA4 GLY 438 HA2 -0.01 0.09 0.41 -0.51 4.01 3.99 2jwhA4 GLY 438 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 2jwhA4 ALA 439 H -0.00 0.09 0.12 -0.55 8.40 8.06 2jwhA4 ALA 439 HA -0.00 0.17 0.16 -0.75 4.34 3.92 2jwhA4 ALA 439 HB3 -0.00 -0.00 -0.17 -0.04 1.41 1.19 2jwhA4 ASP 440 H -0.00 0.10 0.05 -0.55 8.40 8.00 2jwhA4 ASP 440 HA -0.01 0.11 0.48 -0.75 4.63 4.46 2jwhA4 ASP 440 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 2jwhA4 ASP 440 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.84 2jwhA4 THR 441 H -0.00 0.67 0.04 -0.55 8.28 8.44 2jwhA4 THR 441 HA -0.00 0.07 0.40 -0.75 4.39 4.10 2jwhA4 THR 441 HB -0.00 0.00 0.01 -0.04 4.32 4.28 2jwhA4 THR 441 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 2jwhA4 THR 442 H -0.01 0.06 -0.16 -0.55 8.28 7.63 2jwhA4 THR 442 HA -0.00 -0.10 0.39 -0.75 4.39 3.92 2jwhA4 THR 442 HB -0.01 0.04 0.02 -0.04 4.32 4.33 2jwhA4 THR 442 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.16 2jwhA4 ALA 443 H 0.01 -0.12 0.29 -0.55 8.40 8.03 2jwhA4 ALA 443 HA 0.01 0.21 0.63 -0.75 4.34 4.42 2jwhA4 ALA 443 HB3 0.01 0.02 0.19 -0.04 1.41 1.59 2jwhA4 GLU 444 H 0.01 0.26 0.17 -0.55 8.60 8.50 2jwhA4 GLU 444 HA 0.01 0.07 0.77 -0.75 4.29 4.39 2jwhA4 GLU 444 HB2 0.00 0.05 0.05 -0.04 2.09 2.16 2jwhA4 GLU 444 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 2jwhA4 GLU 444 HG2 0.01 0.09 0.16 -0.04 2.34 2.56 2jwhA4 GLU 444 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2jwhA4 LYS 445 H 0.02 -0.01 -0.62 -0.55 8.42 7.26 2jwhA4 LYS 445 HA 0.02 0.22 0.62 -0.75 4.32 4.42 2jwhA4 LYS 445 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 2jwhA4 LYS 445 HB3 0.02 0.06 0.02 -0.04 1.79 1.84 2jwhA4 LYS 445 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 2jwhA4 LYS 445 HG3 0.01 -0.12 -0.03 -0.04 1.46 1.28 2jwhA4 LYS 445 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2jwhA4 LYS 445 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2jwhA4 LYS 445 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2jwhA4 LYS 445 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2jwhA4 CYS 446 H 0.03 -0.05 -0.09 -0.55 8.50 7.84 2jwhA4 CYS 446 HA 0.06 0.19 0.57 -0.75 4.58 4.65 2jwhA4 CYS 446 HB2 0.05 -0.05 -0.08 -0.04 2.97 2.85 2jwhA4 CYS 446 HB3 0.10 0.02 -0.18 -0.04 2.97 2.87 2jwhA4 LYS 447 H 0.03 -0.01 -0.11 -0.55 8.42 7.78 2jwhA4 LYS 447 HA 0.02 0.22 0.42 -0.75 4.32 4.22 2jwhA4 LYS 447 HB2 0.00 0.03 0.11 -0.04 1.87 1.96 2jwhA4 LYS 447 HB3 0.01 -0.15 0.15 -0.04 1.79 1.76 2jwhA4 LYS 447 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 2jwhA4 LYS 447 HG3 -0.00 0.02 -0.25 -0.04 1.46 1.19 2jwhA4 LYS 447 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 2jwhA4 LYS 447 HD3 -0.03 -0.02 0.12 -0.04 1.68 1.70 2jwhA4 LYS 447 HE2 -0.04 0.17 0.10 -0.04 2.99 3.18 2jwhA4 LYS 447 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.82 2jwhA4 GLY 448 H 0.04 0.11 0.25 -0.55 8.43 8.28 2jwhA4 GLY 448 HA2 0.03 -0.02 0.34 -0.51 4.01 3.84 2jwhA4 GLY 448 HA3 0.03 0.24 0.84 -0.51 4.01 4.61 2jwhA4 LYS 449 H 0.10 0.60 -0.06 -0.55 8.42 8.51 2jwhA4 LYS 449 HA 0.08 0.03 0.50 -0.75 4.32 4.18 2jwhA4 LYS 449 HB2 0.15 0.07 0.10 -0.04 1.87 2.15 2jwhA4 LYS 449 HB3 0.08 -0.08 -0.06 -0.04 1.79 1.69 2jwhA4 LYS 449 HG2 0.05 -0.04 -0.05 -0.04 1.46 1.38 2jwhA4 LYS 449 HG3 0.06 0.14 -0.05 -0.04 1.46 1.57 2jwhA4 LYS 449 HD2 0.06 -0.08 0.01 -0.04 1.69 1.64 2jwhA4 LYS 449 HD3 0.03 -0.04 -0.23 -0.04 1.68 1.40 2jwhA4 LYS 449 HE2 0.03 0.23 -0.00 -0.04 2.99 3.21 2jwhA4 LYS 449 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 2jwhA4 GLY 450 H 0.09 0.11 0.11 -0.55 8.43 8.19 2jwhA4 GLY 450 HA2 0.39 0.20 0.52 -0.51 4.01 4.61 2jwhA4 GLY 450 HA3 0.11 0.02 0.29 -0.51 4.01 3.92 2jwhA4 GLU 451 H 0.01 0.18 0.12 -0.55 8.60 8.36 2jwhA4 GLU 451 HA -1.29 0.19 0.40 -0.75 4.29 2.83 2jwhA4 GLU 451 HB2 -0.72 0.01 0.09 -0.04 2.09 1.43 2jwhA4 GLU 451 HB3 -0.20 -0.02 0.13 -0.04 1.99 1.85 2jwhA4 GLU 451 HG2 -0.27 0.00 -0.01 -0.04 2.34 2.02 2jwhA4 GLU 451 HG3 -0.34 0.03 -0.17 -0.04 2.34 1.81 2jwhA4 LYS 452 H -0.11 0.03 -0.24 -0.55 8.42 7.53 2jwhA4 LYS 452 HA -0.12 0.17 0.44 -0.75 4.32 4.06 2jwhA4 LYS 452 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 2jwhA4 LYS 452 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.73 2jwhA4 LYS 452 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.30 2jwhA4 LYS 452 HG3 -0.02 0.04 -0.10 -0.04 1.46 1.34 2jwhA4 LYS 452 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2jwhA4 LYS 452 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2jwhA4 LYS 452 HE2 -0.02 0.01 0.05 -0.04 2.99 2.98 2jwhA4 LYS 452 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2jwhA4 ASP 453 H -0.16 0.34 -1.07 -0.55 8.40 6.96 2jwhA4 ASP 453 HA -0.04 0.09 0.49 -0.75 4.63 4.42 2jwhA4 ASP 453 HB2 -0.01 0.03 -0.28 -0.04 2.71 2.41 2jwhA4 ASP 453 HB3 0.00 -0.05 -0.06 -0.04 2.70 2.55 2jwhA4 CYS 454 H -0.09 0.72 0.07 -0.55 8.50 8.64 2jwhA4 CYS 454 HA 0.01 0.00 0.49 -0.75 4.58 4.33 2jwhA4 CYS 454 HB2 0.15 0.08 -0.12 -0.04 2.97 3.03 2jwhA4 CYS 454 HB3 0.02 -0.03 -0.13 -0.04 2.97 2.79 2jwhA4 LYS 455 H -0.01 0.12 0.18 -0.55 8.42 8.16 2jwhA4 LYS 455 HA -0.07 0.09 0.58 -0.75 4.32 4.17 2jwhA4 LYS 455 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 2jwhA4 LYS 455 HB3 -0.02 0.09 0.11 -0.04 1.79 1.92 2jwhA4 LYS 455 HG2 0.00 0.06 0.16 -0.04 1.46 1.64 2jwhA4 LYS 455 HG3 0.01 -0.12 0.12 -0.04 1.46 1.43 2jwhA4 LYS 455 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2jwhA4 LYS 455 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2jwhA4 LYS 455 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2jwhA4 LYS 455 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 2jwhA4 SER 456 H -0.07 0.15 0.22 -0.55 8.46 8.21 2jwhA4 SER 456 HA 0.06 0.37 0.48 -0.75 4.49 4.65 2jwhA4 SER 456 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 2jwhA4 SER 456 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 2jwhA4 PRO 457 HA 0.02 0.08 0.38 -0.51 4.44 4.41 2jwhA4 PRO 457 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2jwhA4 PRO 457 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 2jwhA4 PRO 457 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2jwhA4 PRO 457 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2jwhA4 PRO 457 HD2 -0.01 -0.00 0.04 -0.04 3.68 3.66 2jwhA4 PRO 457 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 2jwhA4 ASP 458 H 0.01 0.02 -0.39 -0.55 8.40 7.49 2jwhA4 ASP 458 HA 0.02 0.09 0.50 -0.75 4.63 4.49 2jwhA4 ASP 458 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 2jwhA4 ASP 458 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 2jwhA4 CYS 459 H 0.04 0.46 -0.08 -0.55 8.50 8.38 2jwhA4 CYS 459 HA 0.05 0.12 1.00 -0.75 4.58 5.00 2jwhA4 CYS 459 HB2 0.09 0.09 0.02 -0.04 2.97 3.13 2jwhA4 CYS 459 HB3 0.10 -0.02 -0.11 -0.04 2.97 2.89 2jwhA4 LYS 460 H 0.07 0.28 0.30 -0.55 8.42 8.52 2jwhA4 LYS 460 HA 0.10 0.07 0.46 -0.75 4.32 4.21 2jwhA4 LYS 460 HB2 0.03 -0.02 0.08 -0.04 1.87 1.93 2jwhA4 LYS 460 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 2jwhA4 LYS 460 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 2jwhA4 LYS 460 HG3 0.04 0.01 0.13 -0.04 1.46 1.60 2jwhA4 LYS 460 HD2 0.02 -0.05 -0.16 -0.04 1.69 1.46 2jwhA4 LYS 460 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 2jwhA4 LYS 460 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2jwhA4 LYS 460 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 2jwhA4 TRP 461 H 0.22 0.19 0.23 -0.55 7.97 8.06 2jwhA4 TRP 461 HA 0.00 0.23 0.99 -0.75 4.62 5.09 2jwhA4 TRP 461 HB2 0.00 0.10 -0.05 -0.04 3.23 3.24 2jwhA4 TRP 461 HB3 0.00 -0.03 0.12 -0.04 3.23 3.28 2jwhA4 TRP 461 HD1 0.00 -0.01 -0.13 -0.04 7.22 7.05 2jwhA4 TRP 461 HE1 0.00 -0.03 -0.05 -0.04 10.20 10.08 2jwhA4 TRP 461 HE3 0.00 0.08 -0.21 -0.04 7.59 7.42 2jwhA4 TRP 461 HZ2 0.00 -0.03 -0.08 -0.04 7.44 7.28 2jwhA4 TRP 461 HZ3 0.00 0.21 -0.23 -0.04 7.13 7.07 2jwhA4 TRP 461 HH2 0.00 -0.01 -0.09 -0.04 7.19 7.05 2jwhA4 GLU 462 H -0.67 0.57 0.17 -0.55 8.60 8.12 2jwhA4 GLU 462 HA -0.14 -0.01 0.52 -0.75 4.29 3.91 2jwhA4 GLU 462 HB2 -0.04 0.18 -0.14 -0.04 2.09 2.05 2jwhA4 GLU 462 HB3 -0.12 0.03 -0.11 -0.04 1.99 1.74 2jwhA4 GLU 462 HG2 -0.09 0.01 -0.23 -0.04 2.34 1.99 2jwhA4 GLU 462 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.29 2jwhA4 GLY 463 H -0.14 0.16 0.13 -0.55 8.43 8.03 2jwhA4 GLY 463 HA2 -0.11 0.03 0.30 -0.51 4.01 3.73 2jwhA4 GLY 463 HA3 -0.15 0.13 0.38 -0.51 4.01 3.86 2jwhA4 GLY 464 H -0.33 0.00 -0.16 -0.55 8.43 7.39 2jwhA4 GLY 464 HA2 -0.18 -0.04 0.23 -0.51 4.01 3.51 2jwhA4 GLY 464 HA3 -0.11 0.08 0.41 -0.51 4.01 3.88 2jwhA4 THR 465 H -1.11 0.09 -0.32 -0.55 8.28 6.39 2jwhA4 THR 465 HA -0.48 0.06 0.47 -0.75 4.39 3.69 2jwhA4 THR 465 HB -0.22 0.15 -0.18 -0.04 4.32 4.03 2jwhA4 THR 465 HG23 -0.24 0.01 -0.13 -0.04 1.22 0.82 2jwhA4 CYS 466 H -0.18 0.11 0.12 -0.55 8.50 8.01 2jwhA4 CYS 466 HA 0.02 0.30 0.87 -0.75 4.58 5.01 2jwhA4 CYS 466 HB2 0.57 0.11 0.01 -0.04 2.97 3.62 2jwhA4 CYS 466 HB3 0.17 0.02 -0.31 -0.04 2.97 2.80 2jwhA4 LYS 467 H 0.06 0.85 0.23 -0.55 8.42 9.00 2jwhA4 LYS 467 HA 0.00 0.06 0.63 -0.75 4.32 4.25 2jwhA4 LYS 467 HB2 -0.02 -0.10 0.02 -0.04 1.87 1.74 2jwhA4 LYS 467 HB3 -0.05 0.10 -0.26 -0.04 1.79 1.54 2jwhA4 LYS 467 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.28 2jwhA4 LYS 467 HG3 -0.03 -0.01 -0.13 -0.04 1.46 1.24 2jwhA4 LYS 467 HD2 -0.07 0.15 -0.16 -0.04 1.69 1.56 2jwhA4 LYS 467 HD3 -0.05 -0.08 -0.31 -0.04 1.68 1.20 2jwhA4 LYS 467 HE2 -0.13 -0.03 -0.36 -0.04 2.99 2.44 2jwhA4 LYS 467 HE3 -0.20 0.22 -0.08 -0.04 2.99 2.89 2jwhA4 ASP 468 H 0.01 0.10 0.12 -0.55 8.40 8.09 2jwhA4 ASP 468 HA 0.03 0.25 0.77 -0.75 4.63 4.93 2jwhA4 ASP 468 HB2 0.03 0.01 -0.09 -0.04 2.71 2.63 2jwhA4 ASP 468 HB3 0.02 -0.08 0.18 -0.04 2.70 2.78