============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 21 1.000 -15.037 9.712 28.225 -99.200 -91.000 TRP 65 1.040 3.379 -3.260 15.142 -99.200 -91.000 TRP6 65 1.020 5.547 -4.279 15.212 -99.200 -91.000 PHE 66 1.000 0.892 0.277 8.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzbB1 GLY 426 H -0.03 0.09 0.05 -0.55 8.43 7.99 2jzbB1 GLY 426 HA2 -0.04 -0.05 0.14 -0.51 4.01 3.54 2jzbB1 GLY 426 HA3 -0.03 0.00 0.18 -0.51 4.01 3.66 2jzbB1 ASP 427 H -0.02 0.12 0.07 -0.55 8.40 8.02 2jzbB1 ASP 427 HA -0.01 0.10 0.40 -0.75 4.63 4.37 2jzbB1 ASP 427 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 2jzbB1 ASP 427 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 2jzbB1 ASN 428 H -0.01 -0.03 -0.41 -0.55 8.53 7.53 2jzbB1 ASN 428 HA 0.01 0.26 0.76 -0.75 4.76 5.03 2jzbB1 ASN 428 HB2 0.01 -0.10 -0.16 -0.04 2.88 2.60 2jzbB1 ASN 428 HB3 0.02 0.09 -0.07 -0.04 2.79 2.80 2jzbB1 ASN 428 HD21 0.01 0.07 -0.01 -0.04 7.03 7.06 2jzbB1 ASN 428 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.56 2jzbB1 LYS 429 H 0.00 0.37 -0.44 -0.55 8.42 7.79 2jzbB1 LYS 429 HA 0.02 -0.00 0.30 -0.75 4.32 3.88 2jzbB1 LYS 429 HB2 0.02 0.06 -0.08 -0.04 1.87 1.83 2jzbB1 LYS 429 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 2jzbB1 LYS 429 HG2 0.00 0.42 0.06 -0.04 1.46 1.89 2jzbB1 LYS 429 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 2jzbB1 LYS 429 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 2jzbB1 LYS 429 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 2jzbB1 LYS 429 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2jzbB1 LYS 429 HE3 0.01 0.02 -0.21 -0.04 2.99 2.78 2jzbB1 PRO 430 HA 0.06 0.04 0.45 -0.51 4.44 4.47 2jzbB1 PRO 430 HB2 0.07 0.01 -0.08 -0.04 2.28 2.25 2jzbB1 PRO 430 HB3 0.12 0.12 0.01 -0.04 2.02 2.23 2jzbB1 PRO 430 HG2 0.16 -0.01 0.03 -0.04 2.03 2.17 2jzbB1 PRO 430 HG3 0.37 0.01 -0.03 -0.04 2.03 2.35 2jzbB1 PRO 430 HD2 0.09 0.02 0.17 -0.04 3.68 3.92 2jzbB1 PRO 430 HD3 0.16 0.16 0.13 -0.04 3.65 4.06 2jzbB1 ALA 431 H 0.03 0.30 -0.06 -0.55 8.40 8.12 2jzbB1 ALA 431 HA 0.02 0.20 0.43 -0.75 4.34 4.25 2jzbB1 ALA 431 HB3 0.01 -0.07 0.12 -0.04 1.41 1.43 2jzbB1 ASP 432 H 0.01 0.20 0.17 -0.55 8.40 8.23 2jzbB1 ASP 432 HA 0.02 0.15 0.38 -0.75 4.63 4.42 2jzbB1 ASP 432 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 2jzbB1 ASP 432 HB3 0.01 0.07 0.13 -0.04 2.70 2.86 2jzbB1 ASP 433 H 0.01 0.01 -0.18 -0.55 8.40 7.69 2jzbB1 ASP 433 HA 0.01 0.20 0.35 -0.75 4.63 4.43 2jzbB1 ASP 433 HB2 0.01 -0.43 0.17 -0.04 2.71 2.42 2jzbB1 ASP 433 HB3 0.01 0.15 0.03 -0.04 2.70 2.85 2jzbB1 LEU 434 H 0.01 -0.08 -0.16 -0.55 8.37 7.60 2jzbB1 LEU 434 HA 0.00 0.08 0.38 -0.75 4.35 4.06 2jzbB1 LEU 434 HB2 0.01 -0.08 -0.02 -0.04 1.64 1.51 2jzbB1 LEU 434 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 2jzbB1 LEU 434 HG 0.01 0.09 -0.10 -0.04 1.64 1.60 2jzbB1 LEU 434 HD13 -0.02 0.00 -0.27 -0.04 0.93 0.61 2jzbB1 LEU 434 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2jzbB1 LEU 435 H 0.01 0.52 -0.25 -0.55 8.37 8.11 2jzbB1 LEU 435 HA -0.02 0.04 0.41 -0.75 4.35 4.02 2jzbB1 LEU 435 HB2 0.03 0.13 -0.06 -0.04 1.64 1.71 2jzbB1 LEU 435 HB3 0.02 0.00 -0.04 -0.04 1.64 1.57 2jzbB1 LEU 435 HG 0.06 -0.02 -0.05 -0.04 1.64 1.59 2jzbB1 LEU 435 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.85 2jzbB1 LEU 435 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2jzbB1 ASN 436 H 0.00 0.59 -0.23 -0.55 8.53 8.35 2jzbB1 ASN 436 HA -0.00 0.06 0.56 -0.75 4.76 4.63 2jzbB1 ASN 436 HB2 0.00 0.01 0.07 -0.04 2.88 2.92 2jzbB1 ASN 436 HB3 0.00 -0.08 0.12 -0.04 2.79 2.79 2jzbB1 ASN 436 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.84 2jzbB1 ASN 436 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 2jzbB1 LEU 437 H -0.01 0.12 -0.86 -0.55 8.37 7.08 2jzbB1 LEU 437 HA -0.00 -0.05 0.48 -0.75 4.35 4.02 2jzbB1 LEU 437 HB2 -0.00 0.06 0.14 -0.04 1.64 1.79 2jzbB1 LEU 437 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 2jzbB1 LEU 437 HG -0.01 0.19 -0.20 -0.04 1.64 1.58 2jzbB1 LEU 437 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2jzbB1 LEU 437 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.75 2jzbB1 GLU 438 H -0.01 0.09 0.17 -0.55 8.60 8.30 2jzbB1 GLU 438 HA -0.02 0.07 0.53 -0.75 4.29 4.12 2jzbB1 GLU 438 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 2jzbB1 GLU 438 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 2jzbB1 GLU 438 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.28 2jzbB1 GLU 438 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.17 2jzbB1 GLY 439 H -0.02 0.15 0.16 -0.55 8.43 8.17 2jzbB1 GLY 439 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.74 2jzbB1 GLY 439 HA3 -0.01 0.16 0.64 -0.51 4.01 4.28 2jzbB1 VAL 440 H -0.03 0.24 -0.13 -0.55 8.24 7.78 2jzbB1 VAL 440 HA -0.04 0.09 0.89 -0.75 4.13 4.31 2jzbB1 VAL 440 HB -0.04 0.25 0.01 -0.04 2.12 2.29 2jzbB1 VAL 440 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.72 2jzbB1 VAL 440 HG23 -0.02 0.03 -0.39 -0.04 0.95 0.52 2jzbB1 ASP 441 H -0.08 0.10 0.13 -0.55 8.40 8.00 2jzbB1 ASP 441 HA -0.08 0.28 0.80 -0.75 4.63 4.87 2jzbB1 ASP 441 HB2 -0.08 -0.11 0.12 -0.04 2.71 2.60 2jzbB1 ASP 441 HB3 -0.08 -0.04 0.14 -0.04 2.70 2.68 2jzbB1 ARG 442 H -0.14 0.22 0.18 -0.55 8.46 8.17 2jzbB1 ARG 442 HA -0.51 0.14 0.37 -0.75 4.34 3.59 2jzbB1 ARG 442 HB2 -0.10 -0.05 0.15 -0.04 1.90 1.85 2jzbB1 ARG 442 HB3 -0.12 0.05 0.03 -0.04 1.80 1.73 2jzbB1 ARG 442 HG2 -0.05 0.07 0.08 -0.04 1.67 1.73 2jzbB1 ARG 442 HG3 -0.06 -0.01 0.14 -0.04 1.67 1.70 2jzbB1 ARG 442 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 2jzbB1 ARG 442 HD3 0.14 0.02 0.03 -0.04 3.22 3.36 2jzbB1 ASP 443 H -0.22 0.06 -0.22 -0.55 8.40 7.48 2jzbB1 ASP 443 HA -0.07 0.12 0.43 -0.75 4.63 4.35 2jzbB1 ASP 443 HB2 -0.06 -0.05 0.06 -0.04 2.71 2.62 2jzbB1 ASP 443 HB3 0.00 0.06 -0.01 -0.04 2.70 2.72 2jzbB1 LEU 444 H -0.17 0.00 -0.24 -0.55 8.37 7.41 2jzbB1 LEU 444 HA -0.06 0.06 0.40 -0.75 4.35 3.99 2jzbB1 LEU 444 HB2 -0.10 -0.07 0.20 -0.04 1.64 1.63 2jzbB1 LEU 444 HB3 -0.06 0.09 0.02 -0.04 1.64 1.65 2jzbB1 LEU 444 HG -0.06 -0.11 0.05 -0.04 1.64 1.48 2jzbB1 LEU 444 HD13 -0.04 0.03 0.08 -0.04 0.93 0.96 2jzbB1 LEU 444 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 2jzbB1 ALA 445 H -0.29 0.71 -0.16 -0.55 8.40 8.11 2jzbB1 ALA 445 HA -0.07 0.04 0.31 -0.75 4.34 3.87 2jzbB1 ALA 445 HB3 -0.23 0.03 -0.04 -0.04 1.41 1.14 2jzbB1 PHE 446 H -0.58 0.42 -0.30 -0.55 8.34 7.33 2jzbB1 PHE 446 HA 0.00 0.05 0.41 -0.75 4.62 4.32 2jzbB1 PHE 446 HB2 0.00 0.09 0.13 -0.04 3.15 3.33 2jzbB1 PHE 446 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 2jzbB1 PHE 446 HD2 0.00 -0.05 -0.06 -0.04 7.28 7.13 2jzbB1 PHE 446 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.21 2jzbB1 PHE 446 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.23 2jzbB1 LYS 447 H 0.06 0.43 -0.22 -0.55 8.42 8.14 2jzbB1 LYS 447 HA 0.07 -0.01 0.40 -0.75 4.32 4.02 2jzbB1 LYS 447 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 2jzbB1 LYS 447 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2jzbB1 LYS 447 HG2 0.05 -0.04 0.03 -0.04 1.46 1.46 2jzbB1 LYS 447 HG3 0.05 0.31 0.10 -0.04 1.46 1.88 2jzbB1 LYS 447 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2jzbB1 LYS 447 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 2jzbB1 LYS 447 HE2 0.03 0.01 -0.10 -0.04 2.99 2.88 2jzbB1 LYS 447 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2jzbB1 LEU 448 H 0.02 0.49 -0.22 -0.55 8.37 8.11 2jzbB1 LEU 448 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 2jzbB1 LEU 448 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 2jzbB1 LEU 448 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2jzbB1 LEU 448 HG -0.01 0.19 0.02 -0.04 1.64 1.80 2jzbB1 LEU 448 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2jzbB1 LEU 448 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.77 2jzbB1 ALA 449 H 0.07 0.37 -0.23 -0.55 8.40 8.07 2jzbB1 ALA 449 HA 0.04 0.07 -0.06 -0.75 4.34 3.64 2jzbB1 ALA 449 HB3 0.08 -0.05 0.03 -0.04 1.41 1.43 2jzbB1 ALA 450 H 0.06 0.53 -0.25 -0.55 8.40 8.20 2jzbB1 ALA 450 HA 0.03 -0.06 0.33 -0.75 4.34 3.89 2jzbB1 ALA 450 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 2jzbB1 ARG 451 H 0.03 0.37 -0.62 -0.55 8.46 7.69 2jzbB1 ARG 451 HA 0.01 0.09 0.60 -0.75 4.34 4.30 2jzbB1 ARG 451 HB2 0.02 0.07 0.12 -0.04 1.90 2.06 2jzbB1 ARG 451 HB3 0.01 -0.05 0.18 -0.04 1.80 1.89 2jzbB1 ARG 451 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.52 2jzbB1 ARG 451 HG3 0.02 0.22 0.04 -0.04 1.67 1.91 2jzbB1 ARG 451 HD2 0.01 -0.01 0.02 -0.04 3.22 3.21 2jzbB1 ARG 451 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2jzbB1 GLY 452 H 0.02 0.59 -0.75 -0.55 8.43 7.74 2jzbB1 GLY 452 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 2jzbB1 GLY 452 HA3 0.01 0.03 0.46 -0.51 4.01 4.00 2jzbB1 VAL 453 H 0.02 0.19 -0.93 -0.55 8.24 6.97 2jzbB1 VAL 453 HA 0.01 -0.07 0.49 -0.75 4.13 3.81 2jzbB1 VAL 453 HB 0.02 0.10 0.03 -0.04 2.12 2.23 2jzbB1 VAL 453 HG13 0.01 -0.00 -0.45 -0.04 0.97 0.49 2jzbB1 VAL 453 HG23 0.01 0.04 -0.10 -0.04 0.95 0.87 2jzbB1 CYS 454 H 0.02 0.05 0.18 -0.55 8.50 8.19 2jzbB1 CYS 454 HA 0.03 0.25 0.79 -0.75 4.58 4.90 2jzbB1 CYS 454 HB2 0.02 -0.09 0.05 -0.04 2.97 2.91 2jzbB1 CYS 454 HB3 0.03 0.02 -0.03 -0.04 2.97 2.96 2jzbB1 THR 455 H 0.01 0.13 0.19 -0.55 8.28 8.07 2jzbB1 THR 455 HA 0.01 -0.04 0.60 -0.75 4.39 4.20 2jzbB1 THR 455 HB 0.00 -0.18 0.08 -0.04 4.32 4.18 2jzbB1 THR 455 HG23 0.00 0.01 0.11 -0.04 1.22 1.30 2jzbB1 LEU 456 H 0.01 0.00 0.17 -0.55 8.37 8.01 2jzbB1 LEU 456 HA 0.01 0.17 0.24 -0.75 4.35 4.01 2jzbB1 LEU 456 HB2 0.01 -0.11 -0.44 -0.04 1.64 1.06 2jzbB1 LEU 456 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2jzbB1 LEU 456 HG 0.02 0.12 -0.13 -0.04 1.64 1.61 2jzbB1 LEU 456 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 2jzbB1 LEU 456 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2jzbB1 GLU 457 H 0.00 -0.01 -0.33 -0.55 8.60 7.72 2jzbB1 GLU 457 HA -0.00 0.14 0.33 -0.75 4.29 4.00 2jzbB1 GLU 457 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.99 2jzbB1 GLU 457 HB3 -0.04 0.11 0.01 -0.04 1.99 2.03 2jzbB1 GLU 457 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.31 2jzbB1 GLU 457 HG3 -0.01 -0.16 0.03 -0.04 2.34 2.17 2jzbB1 ASP 458 H 0.00 0.01 -0.32 -0.55 8.40 7.54 2jzbB1 ASP 458 HA 0.00 0.08 0.36 -0.75 4.63 4.31 2jzbB1 ASP 458 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 2jzbB1 ASP 458 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 2jzbB1 LEU 459 H 0.01 0.40 -0.35 -0.55 8.37 7.89 2jzbB1 LEU 459 HA 0.02 0.02 0.28 -0.75 4.35 3.91 2jzbB1 LEU 459 HB2 0.01 -0.02 -0.09 -0.04 1.64 1.50 2jzbB1 LEU 459 HB3 0.02 0.12 0.03 -0.04 1.64 1.76 2jzbB1 LEU 459 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 2jzbB1 LEU 459 HD13 0.02 0.00 -0.46 -0.04 0.93 0.45 2jzbB1 LEU 459 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2jzbB1 ALA 460 H 0.02 0.39 -0.31 -0.55 8.40 7.95 2jzbB1 ALA 460 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 2jzbB1 ALA 460 HB3 0.05 -0.02 -0.10 -0.04 1.41 1.29 2jzbB1 GLU 461 H 0.02 0.31 -0.40 -0.55 8.60 7.98 2jzbB1 GLU 461 HA 0.03 -0.01 0.44 -0.75 4.29 4.01 2jzbB1 GLU 461 HB2 0.01 0.13 0.13 -0.04 2.09 2.31 2jzbB1 GLU 461 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2jzbB1 GLU 461 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2jzbB1 GLU 461 HG3 -0.01 0.20 0.02 -0.04 2.34 2.51 2jzbB1 GLN 462 H 0.02 0.28 -0.39 -0.55 8.47 7.83 2jzbB1 GLN 462 HA 0.02 -0.04 0.41 -0.75 4.36 4.00 2jzbB1 GLN 462 HB2 0.02 0.18 0.04 -0.04 2.15 2.35 2jzbB1 GLN 462 HB3 0.02 -0.14 0.04 -0.04 2.02 1.89 2jzbB1 GLN 462 HG2 0.02 0.31 0.04 -0.04 2.40 2.73 2jzbB1 GLN 462 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.26 2jzbB1 GLN 462 HE21 0.01 0.06 -0.10 -0.04 6.97 6.90 2jzbB1 GLN 462 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.57 2jzbB1 GLY 463 H 0.02 0.05 0.19 -0.55 8.43 8.14 2jzbB1 GLY 463 HA2 0.02 0.33 0.92 -0.51 4.01 4.77 2jzbB1 GLY 463 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 2jzbB1 ILE 464 H 0.02 0.26 0.13 -0.55 8.25 8.11 2jzbB1 ILE 464 HA 0.01 0.07 0.28 -0.75 4.18 3.79 2jzbB1 ILE 464 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2jzbB1 ILE 464 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 2jzbB1 ILE 464 HG13 0.02 0.02 0.12 -0.04 1.21 1.32 2jzbB1 ILE 464 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 2jzbB1 ILE 464 HD13 0.01 -0.00 0.09 -0.04 0.88 0.94 2jzbB1 ASP 465 H 0.01 0.07 -0.33 -0.55 8.40 7.61 2jzbB1 ASP 465 HA 0.01 0.10 0.43 -0.75 4.63 4.41 2jzbB1 ASP 465 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 2jzbB1 ASP 465 HB3 0.01 0.07 -0.00 -0.04 2.70 2.73 2jzbB1 ASP 466 H 0.01 0.11 -0.23 -0.55 8.40 7.74 2jzbB1 ASP 466 HA 0.01 0.10 0.49 -0.75 4.63 4.47 2jzbB1 ASP 466 HB2 0.01 -0.06 0.21 -0.04 2.71 2.83 2jzbB1 ASP 466 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 2jzbB1 LEU 467 H 0.01 0.41 -0.25 -0.55 8.37 8.00 2jzbB1 LEU 467 HA 0.01 0.08 0.44 -0.75 4.35 4.13 2jzbB1 LEU 467 HB2 0.01 0.05 -0.04 -0.04 1.64 1.62 2jzbB1 LEU 467 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2jzbB1 LEU 467 HG 0.01 0.22 -0.18 -0.04 1.64 1.65 2jzbB1 LEU 467 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 2jzbB1 LEU 467 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2jzbB1 ALA 468 H 0.01 0.26 -0.45 -0.55 8.40 7.67 2jzbB1 ALA 468 HA 0.01 0.14 0.29 -0.75 4.34 4.02 2jzbB1 ALA 468 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2jzbB1 ASP 469 H 0.01 0.23 -0.70 -0.55 8.40 7.39 2jzbB1 ASP 469 HA 0.01 -0.04 0.29 -0.75 4.63 4.13 2jzbB1 ASP 469 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 2jzbB1 ASP 469 HB3 0.01 -0.07 0.03 -0.04 2.70 2.62 2jzbB1 ILE 470 H 0.01 0.43 -0.50 -0.55 8.25 7.64 2jzbB1 ILE 470 HA 0.01 0.09 0.88 -0.75 4.18 4.40 2jzbB1 ILE 470 HB 0.01 0.04 0.11 -0.04 1.89 2.01 2jzbB1 ILE 470 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 2jzbB1 ILE 470 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.03 2jzbB1 ILE 470 HG23 0.01 -0.08 -0.00 -0.04 0.93 0.82 2jzbB1 ILE 470 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 2jzbB1 GLU 471 H 0.01 0.15 0.17 -0.55 8.60 8.38 2jzbB1 GLU 471 HA 0.00 0.16 0.39 -0.75 4.29 4.09 2jzbB1 GLU 471 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 2jzbB1 GLU 471 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2jzbB1 GLU 471 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 2jzbB1 GLU 471 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 2jzbB1 GLY 472 H 0.01 0.02 -0.25 -0.55 8.43 7.66 2jzbB1 GLY 472 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2jzbB1 GLY 472 HA3 0.00 -0.04 0.22 -0.51 4.01 3.69 2jzbB1 LEU 473 H 0.00 0.28 -0.56 -0.55 8.37 7.55 2jzbB1 LEU 473 HA -0.00 0.01 0.79 -0.75 4.35 4.40 2jzbB1 LEU 473 HB2 0.00 0.33 0.08 -0.04 1.64 2.02 2jzbB1 LEU 473 HB3 0.00 -0.09 -0.08 -0.04 1.64 1.43 2jzbB1 LEU 473 HG 0.00 -0.11 -0.15 -0.04 1.64 1.34 2jzbB1 LEU 473 HD13 0.00 0.01 -0.05 -0.04 0.93 0.84 2jzbB1 LEU 473 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2jzbB1 THR 474 H -0.00 0.03 0.16 -0.55 8.28 7.92 2jzbB1 THR 474 HA 0.00 0.35 0.83 -0.75 4.39 4.82 2jzbB1 THR 474 HB 0.00 -0.34 0.07 -0.04 4.32 4.01 2jzbB1 THR 474 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 2jzbB1 ASP 475 H 0.00 0.25 0.16 -0.55 8.40 8.26 2jzbB1 ASP 475 HA 0.01 0.13 0.37 -0.75 4.63 4.39 2jzbB1 ASP 475 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2jzbB1 ASP 475 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 2jzbB1 GLU 476 H 0.00 0.08 -0.18 -0.55 8.60 7.96 2jzbB1 GLU 476 HA 0.00 0.13 0.50 -0.75 4.29 4.17 2jzbB1 GLU 476 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2jzbB1 GLU 476 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 2jzbB1 GLU 476 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.17 2jzbB1 GLU 476 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2jzbB1 LYS 477 H 0.00 0.01 -0.15 -0.55 8.42 7.72 2jzbB1 LYS 477 HA -0.00 0.10 0.43 -0.75 4.32 4.09 2jzbB1 LYS 477 HB2 -0.00 0.02 0.15 -0.04 1.87 1.99 2jzbB1 LYS 477 HB3 -0.00 -0.17 0.20 -0.04 1.79 1.78 2jzbB1 LYS 477 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 2jzbB1 LYS 477 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 2jzbB1 LYS 477 HD2 -0.01 0.02 0.09 -0.04 1.69 1.76 2jzbB1 LYS 477 HD3 -0.01 -0.00 0.08 -0.04 1.68 1.71 2jzbB1 LYS 477 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2jzbB1 LYS 477 HE3 -0.02 0.09 0.05 -0.04 2.99 3.07 2jzbB1 ALA 478 H 0.00 0.77 -0.14 -0.55 8.40 8.49 2jzbB1 ALA 478 HA 0.00 0.05 0.34 -0.75 4.34 3.98 2jzbB1 ALA 478 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 2jzbB1 GLY 479 H 0.01 0.44 -0.25 -0.55 8.43 8.09 2jzbB1 GLY 479 HA2 0.02 -0.02 0.41 -0.51 4.01 3.90 2jzbB1 GLY 479 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 2jzbB1 ALA 480 H 0.01 0.49 -0.22 -0.55 8.40 8.13 2jzbB1 ALA 480 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2jzbB1 ALA 480 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2jzbB1 LEU 481 H 0.01 0.48 -0.25 -0.55 8.37 8.05 2jzbB1 LEU 481 HA 0.01 0.04 0.38 -0.75 4.35 4.02 2jzbB1 LEU 481 HB2 0.01 0.12 0.16 -0.04 1.64 1.88 2jzbB1 LEU 481 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 2jzbB1 LEU 481 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 2jzbB1 LEU 481 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2jzbB1 LEU 481 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2jzbB1 ILE 482 H 0.02 0.50 -0.25 -0.55 8.25 7.97 2jzbB1 ILE 482 HA 0.04 0.04 0.39 -0.75 4.18 3.90 2jzbB1 ILE 482 HB 0.03 0.04 0.23 -0.04 1.89 2.16 2jzbB1 ILE 482 HG12 0.03 0.17 -0.10 -0.04 1.49 1.55 2jzbB1 ILE 482 HG13 0.02 0.26 -0.04 -0.04 1.21 1.42 2jzbB1 ILE 482 HG23 0.06 -0.01 0.01 -0.04 0.93 0.95 2jzbB1 ILE 482 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 2jzbB1 MET 483 H 0.03 0.64 0.05 -0.55 8.47 8.64 2jzbB1 MET 483 HA 0.06 -0.02 0.36 -0.75 4.52 4.16 2jzbB1 MET 483 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 2jzbB1 MET 483 HB3 0.03 -0.04 0.06 -0.04 2.03 2.03 2jzbB1 MET 483 HG2 0.02 -0.05 0.07 -0.04 2.63 2.63 2jzbB1 MET 483 HG3 0.02 0.33 0.09 -0.04 2.56 2.96 2jzbB1 MET 483 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2jzbB1 ALA 484 H 0.03 0.44 -0.50 -0.55 8.40 7.82 2jzbB1 ALA 484 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2jzbB1 ALA 484 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2jzbB1 ALA 485 H 0.04 0.70 0.06 -0.55 8.40 8.65 2jzbB1 ALA 485 HA 0.05 -0.05 0.40 -0.75 4.34 3.99 2jzbB1 ALA 485 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2jzbB1 ARG 486 H 0.09 0.92 0.09 -0.55 8.46 9.01 2jzbB1 ARG 486 HA 0.19 -0.04 0.36 -0.75 4.34 4.09 2jzbB1 ARG 486 HB2 0.14 0.05 0.06 -0.04 1.90 2.12 2jzbB1 ARG 486 HB3 0.16 0.01 0.05 -0.04 1.80 1.98 2jzbB1 ARG 486 HG2 0.48 -0.05 -0.19 -0.04 1.67 1.87 2jzbB1 ARG 486 HG3 0.42 -0.00 0.02 -0.04 1.67 2.07 2jzbB1 ARG 486 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 2jzbB1 ARG 486 HD3 0.11 -0.03 -0.03 -0.04 3.22 3.22 2jzbB1 ASN 487 H 0.18 0.51 -0.39 -0.55 8.53 8.28 2jzbB1 ASN 487 HA 0.50 -0.04 0.42 -0.75 4.76 4.88 2jzbB1 ASN 487 HB2 0.11 0.20 0.21 -0.04 2.88 3.36 2jzbB1 ASN 487 HB3 0.16 -0.10 0.06 -0.04 2.79 2.87 2jzbB1 ASN 487 HD21 0.01 -0.09 0.02 -0.04 7.03 6.93 2jzbB1 ASN 487 HD22 0.05 -0.16 0.01 -0.04 7.74 7.60 2jzbB1 ILE 488 H 0.15 0.52 -0.18 -0.55 8.25 8.19 2jzbB1 ILE 488 HA 0.14 -0.07 0.39 -0.75 4.18 3.89 2jzbB1 ILE 488 HB 0.07 0.15 0.15 -0.04 1.89 2.21 2jzbB1 ILE 488 HG12 0.04 -0.07 0.03 -0.04 1.49 1.44 2jzbB1 ILE 488 HG13 0.06 0.42 0.14 -0.04 1.21 1.79 2jzbB1 ILE 488 HG23 0.04 -0.05 -0.07 -0.04 0.93 0.81 2jzbB1 ILE 488 HD13 0.02 -0.05 -0.06 -0.04 0.88 0.75 2jzbB1 CYS 489 H 0.12 0.56 -0.26 -0.55 8.50 8.37 2jzbB1 CYS 489 HA -0.05 -0.01 0.46 -0.75 4.58 4.22 2jzbB1 CYS 489 HB2 -0.05 -0.10 0.06 -0.04 2.97 2.83 2jzbB1 CYS 489 HB3 -0.10 0.15 0.17 -0.04 2.97 3.16 2jzbB1 TRP 490 H 0.26 0.56 0.05 -0.55 7.97 8.29 2jzbB1 TRP 490 HA -0.06 0.02 0.45 -0.75 4.62 4.27 2jzbB1 TRP 490 HB2 -0.06 0.02 0.15 -0.04 3.23 3.30 2jzbB1 TRP 490 HB3 -0.25 -0.04 0.01 -0.04 3.23 2.91 2jzbB1 TRP 490 HD1 0.03 0.25 -0.03 -0.04 7.22 7.42 2jzbB1 TRP 490 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 2jzbB1 TRP 490 HE3 -0.10 0.03 0.02 -0.04 7.59 7.50 2jzbB1 TRP 490 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 2jzbB1 TRP 490 HZ3 -0.05 -0.02 -0.00 -0.04 7.13 7.02 2jzbB1 TRP 490 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.09 2jzbB1 PHE 491 H 0.39 0.84 0.02 -0.55 8.34 9.04 2jzbB1 PHE 491 HA 0.10 0.06 0.52 -0.75 4.62 4.55 2jzbB1 PHE 491 HB2 0.08 0.17 0.09 -0.04 3.15 3.45 2jzbB1 PHE 491 HB3 0.05 -0.07 -0.01 -0.04 3.06 3.00 2jzbB1 PHE 491 HD2 0.08 0.07 0.09 -0.04 7.28 7.48 2jzbB1 PHE 491 HE2 0.03 -0.03 0.00 -0.04 7.38 7.33 2jzbB1 PHE 491 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2jzbB1 GLY 492 H 0.18 0.40 -0.23 -0.55 8.43 8.23 2jzbB1 GLY 492 HA2 0.05 0.01 0.40 -0.51 4.01 3.96 2jzbB1 GLY 492 HA3 0.05 0.09 0.37 -0.51 4.01 4.01 2jzbB1 ASP 493 H 0.18 -0.02 -0.70 -0.55 8.40 7.30 2jzbB1 ASP 493 HA 0.06 -0.07 0.29 -0.75 4.63 4.16 2jzbB1 ASP 493 HB2 0.04 0.03 0.28 -0.04 2.71 3.02 2jzbB1 ASP 493 HB3 0.03 -0.08 0.03 -0.04 2.70 2.64 2jzbB1 GLU 494 H 0.04 0.56 0.44 -0.55 8.60 9.09 2jzbB1 GLU 494 HA 0.04 0.02 0.69 -0.75 4.29 4.28 2jzbB1 GLU 494 HB2 0.02 0.04 0.10 -0.04 2.09 2.22 2jzbB1 GLU 494 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2jzbB1 GLU 494 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2jzbB1 GLU 494 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 2jzbB1 ALA 495 H 0.04 -0.00 0.06 -0.55 8.40 7.95 2jzbB1 ALA 495 HA 0.03 -0.03 0.20 -0.75 4.34 3.79 2jzbB1 ALA 495 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39