============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 21.203 5.275 11.778 -99.200 -91.000 TRP 6 1.040 23.241 3.287 7.538 -99.200 -91.000 TRP6 6 1.020 24.555 3.346 9.501 -99.200 -91.000 PHE 7 1.000 24.807 -2.468 13.372 -99.200 -91.000 HIS 8 0.900 23.358 -4.862 6.344 -99.200 -91.000 HIS 28 0.900 33.375 2.212 -7.140 -99.200 -91.000 PHE 31 1.000 27.503 2.190 3.419 -99.200 -91.000 PHE 47 1.000 35.404 0.283 0.964 -99.200 -91.000 PHE 49 1.000 37.999 1.762 -5.229 -99.200 -91.000 HIS 55 0.900 35.836 -7.286 4.552 -99.200 -91.000 HIS 63 0.900 23.501 12.004 15.929 -99.200 -91.000 HIS 66 0.900 25.471 5.954 14.947 -99.200 -91.000 TRP 68 1.040 30.779 9.419 6.417 -99.200 -91.000 TRP6 68 1.020 30.831 10.883 4.557 -99.200 -91.000 PHE 69 1.000 29.674 4.846 8.769 -99.200 -91.000 PHE 73 1.000 20.756 2.908 2.913 -99.200 -91.000 HIS 77 0.900 19.320 10.300 -6.545 -99.200 -91.000 PHE 78 1.000 24.506 5.890 -8.019 -99.200 -91.000 HIS 79 0.900 19.995 -0.203 -5.700 -99.200 -91.000 HIS 81 0.900 15.237 9.484 -7.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rpyB1 LEU 404 HA -0.39 0.01 0.21 -0.75 4.35 3.42 1rpyB1 LEU 404 HB2 -0.22 0.00 0.04 -0.04 1.64 1.43 1rpyB1 LEU 404 HB3 -0.39 -0.05 0.05 -0.04 1.64 1.21 1rpyB1 LEU 404 HG -1.93 -0.00 -0.20 -0.04 1.64 -0.52 1rpyB1 LEU 404 HD13 -0.30 -0.00 -0.01 -0.04 0.93 0.58 1rpyB1 LEU 404 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 1rpyB1 SER 405 H -0.24 0.19 0.10 -0.55 8.46 7.96 1rpyB1 SER 405 HA 0.04 0.10 0.47 -0.75 4.49 4.35 1rpyB1 SER 405 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1rpyB1 SER 405 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.94 1rpyB1 ASP 406 H -0.31 0.12 -0.36 -0.55 8.40 7.30 1rpyB1 ASP 406 HA -0.23 0.14 0.55 -0.75 4.63 4.34 1rpyB1 ASP 406 HB2 -0.55 0.02 -0.03 -0.04 2.71 2.11 1rpyB1 ASP 406 HB3 -0.30 0.01 0.08 -0.04 2.70 2.45 1rpyB1 TYR 407 H -0.42 0.27 -0.35 -0.55 8.29 7.24 1rpyB1 TYR 407 HA -0.48 0.20 0.73 -0.75 4.56 4.25 1rpyB1 TYR 407 HB2 -1.73 0.11 0.11 -0.04 3.06 1.51 1rpyB1 TYR 407 HB3 -2.56 -0.09 0.02 -0.04 2.98 0.31 1rpyB1 TYR 407 HD2 -0.33 0.09 0.02 -0.04 7.15 6.89 1rpyB1 TYR 407 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 1rpyB1 PRO 408 HA -0.28 0.13 0.43 -0.51 4.44 4.21 1rpyB1 PRO 408 HB2 -0.70 0.04 0.00 -0.04 2.28 1.59 1rpyB1 PRO 408 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 1rpyB1 PRO 408 HG2 -0.14 0.04 0.09 -0.04 2.03 1.98 1rpyB1 PRO 408 HG3 -0.14 0.07 0.10 -0.04 2.03 2.02 1rpyB1 PRO 408 HD2 -0.43 0.06 0.20 -0.04 3.68 3.46 1rpyB1 PRO 408 HD3 -0.22 0.19 0.32 -0.04 3.65 3.89 1rpyB1 TRP 409 H -0.99 0.03 -0.28 -0.55 7.97 6.18 1rpyB1 TRP 409 HA -0.05 0.22 0.64 -0.75 4.62 4.68 1rpyB1 TRP 409 HB2 -0.15 -0.06 0.06 -0.04 3.23 3.04 1rpyB1 TRP 409 HB3 -0.32 0.08 0.05 -0.04 3.23 3.00 1rpyB1 TRP 409 HD1 -0.78 0.04 0.00 -0.04 7.22 6.44 1rpyB1 TRP 409 HE1 -0.10 -0.00 -0.02 -0.04 10.20 10.03 1rpyB1 TRP 409 HE3 0.04 -0.04 -0.32 -0.04 7.59 7.23 1rpyB1 TRP 409 HZ2 -1.47 0.03 0.03 -0.04 7.44 5.98 1rpyB1 TRP 409 HZ3 -0.05 -0.04 -0.07 -0.04 7.13 6.94 1rpyB1 TRP 409 HH2 -0.30 -0.05 0.02 -0.04 7.19 6.82 1rpyB1 PHE 410 H -0.33 0.42 -0.35 -0.55 8.34 7.53 1rpyB1 PHE 410 HA 0.13 0.14 0.92 -0.75 4.62 5.06 1rpyB1 PHE 410 HB2 -0.57 -0.05 0.08 -0.04 3.15 2.58 1rpyB1 PHE 410 HB3 -0.34 0.16 0.19 -0.04 3.06 3.02 1rpyB1 PHE 410 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 1rpyB1 PHE 410 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 1rpyB1 PHE 410 HZ 0.03 0.02 -0.07 -0.04 7.32 7.25 1rpyB1 HIS 411 H -0.35 0.77 0.33 -0.55 8.41 8.62 1rpyB1 HIS 411 HA -0.27 0.26 0.97 -0.75 4.63 4.83 1rpyB1 HIS 411 HB2 -0.17 0.01 0.07 -0.04 3.26 3.12 1rpyB1 HIS 411 HB3 -0.15 -0.11 0.16 -0.04 3.20 3.07 1rpyB1 HIS 411 HD2 -0.06 -0.10 -0.03 -0.04 6.97 6.74 1rpyB1 HIS 411 HE1 -0.03 0.08 0.07 -0.04 7.75 7.81 1rpyB1 GLY 412 H -1.52 0.16 -0.13 -0.55 8.43 6.39 1rpyB1 GLY 412 HA2 -0.50 0.04 0.34 -0.51 4.01 3.38 1rpyB1 GLY 412 HA3 -0.20 -0.00 0.36 -0.51 4.01 3.66 1rpyB1 THR 413 H -0.07 0.10 0.17 -0.55 8.28 7.93 1rpyB1 THR 413 HA -0.03 0.18 0.56 -0.75 4.39 4.34 1rpyB1 THR 413 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1rpyB1 THR 413 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 1rpyB1 LEU 414 H -0.08 0.57 -0.26 -0.55 8.37 8.06 1rpyB1 LEU 414 HA -0.02 -0.11 0.35 -0.75 4.35 3.82 1rpyB1 LEU 414 HB2 -0.01 0.17 0.13 -0.04 1.64 1.88 1rpyB1 LEU 414 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1rpyB1 LEU 414 HG -0.02 0.01 -0.24 -0.04 1.64 1.34 1rpyB1 LEU 414 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 1rpyB1 LEU 414 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1rpyB1 SER 415 H -0.01 0.02 0.18 -0.55 8.46 8.10 1rpyB1 SER 415 HA -0.01 0.22 0.51 -0.75 4.49 4.45 1rpyB1 SER 415 HB2 -0.02 -0.06 0.16 -0.04 3.95 3.99 1rpyB1 SER 415 HB3 -0.01 0.15 0.16 -0.04 3.93 4.19 1rpyB1 ARG 416 H -0.03 0.15 0.17 -0.55 8.46 8.19 1rpyB1 ARG 416 HA -0.02 0.16 0.34 -0.75 4.34 4.06 1rpyB1 ARG 416 HB2 -0.12 0.01 0.13 -0.04 1.90 1.88 1rpyB1 ARG 416 HB3 -0.09 -0.07 0.14 -0.04 1.80 1.74 1rpyB1 ARG 416 HG2 -0.26 0.02 -0.23 -0.04 1.67 1.16 1rpyB1 ARG 416 HG3 -0.71 0.04 -0.04 -0.04 1.67 0.92 1rpyB1 ARG 416 HD2 -0.21 -0.03 -0.01 -0.04 3.22 2.93 1rpyB1 ARG 416 HD3 -0.15 -0.01 -0.02 -0.04 3.22 3.00 1rpyB1 VAL 417 H -0.02 0.08 -0.08 -0.55 8.24 7.67 1rpyB1 VAL 417 HA 0.01 0.11 0.36 -0.75 4.13 3.86 1rpyB1 VAL 417 HB -0.01 -0.05 0.05 -0.04 2.12 2.07 1rpyB1 VAL 417 HG13 0.00 0.03 -0.12 -0.04 0.97 0.83 1rpyB1 VAL 417 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1rpyB1 LYS 418 H 0.00 0.04 -0.27 -0.55 8.42 7.63 1rpyB1 LYS 418 HA 0.00 0.08 0.44 -0.75 4.32 4.09 1rpyB1 LYS 418 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.84 1rpyB1 LYS 418 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 1rpyB1 LYS 418 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 1rpyB1 LYS 418 HG3 -0.00 -0.08 0.01 -0.04 1.46 1.34 1rpyB1 LYS 418 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 1rpyB1 LYS 418 HD3 -0.00 0.06 0.00 -0.04 1.68 1.70 1rpyB1 LYS 418 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1rpyB1 LYS 418 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1rpyB1 ALA 419 H 0.02 0.49 -0.37 -0.55 8.40 7.99 1rpyB1 ALA 419 HA -0.03 0.07 0.37 -0.75 4.34 3.99 1rpyB1 ALA 419 HB3 0.05 0.04 -0.05 -0.04 1.41 1.40 1rpyB1 ALA 420 H 0.08 0.46 -0.17 -0.55 8.40 8.22 1rpyB1 ALA 420 HA -0.01 0.05 0.30 -0.75 4.34 3.93 1rpyB1 ALA 420 HB3 0.10 0.02 0.04 -0.04 1.41 1.52 1rpyB1 GLN 421 H 0.02 0.42 -0.19 -0.55 8.47 8.17 1rpyB1 GLN 421 HA 0.00 0.01 0.30 -0.75 4.36 3.93 1rpyB1 GLN 421 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 1rpyB1 GLN 421 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 1rpyB1 GLN 421 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.32 1rpyB1 GLN 421 HG3 0.01 0.32 0.08 -0.04 2.39 2.76 1rpyB1 GLN 421 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1rpyB1 GLN 421 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1rpyB1 LEU 422 H -0.00 0.42 -0.37 -0.55 8.37 7.88 1rpyB1 LEU 422 HA -0.00 -0.01 0.36 -0.75 4.35 3.95 1rpyB1 LEU 422 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 1rpyB1 LEU 422 HB3 -0.04 0.11 0.13 -0.04 1.64 1.79 1rpyB1 LEU 422 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1rpyB1 LEU 422 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1rpyB1 LEU 422 HD23 -0.05 0.02 -0.39 -0.04 0.89 0.43 1rpyB1 VAL 423 H -0.02 0.50 -0.18 -0.55 8.24 7.99 1rpyB1 VAL 423 HA -0.00 0.12 0.38 -0.75 4.13 3.87 1rpyB1 VAL 423 HB 0.02 0.01 -0.10 -0.04 2.12 2.00 1rpyB1 VAL 423 HG13 -0.01 0.06 -0.21 -0.04 0.97 0.77 1rpyB1 VAL 423 HG23 -0.05 -0.00 -0.32 -0.04 0.95 0.53 1rpyB1 LEU 424 H -0.01 0.35 -0.50 -0.55 8.37 7.67 1rpyB1 LEU 424 HA -0.00 0.09 0.54 -0.75 4.35 4.22 1rpyB1 LEU 424 HB2 -0.00 0.09 0.01 -0.04 1.64 1.69 1rpyB1 LEU 424 HB3 -0.00 -0.12 0.02 -0.04 1.64 1.50 1rpyB1 LEU 424 HG -0.02 0.13 -0.13 -0.04 1.64 1.58 1rpyB1 LEU 424 HD13 -0.00 -0.05 -0.05 -0.04 0.93 0.78 1rpyB1 LEU 424 HD23 -0.01 -0.01 -0.48 -0.04 0.89 0.35 1rpyB1 ALA 425 H 0.00 0.39 -0.31 -0.55 8.40 7.93 1rpyB1 ALA 425 HA 0.01 -0.10 0.46 -0.75 4.34 3.95 1rpyB1 ALA 425 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1rpyB1 GLY 426 H 0.01 0.07 0.22 -0.55 8.43 8.18 1rpyB1 GLY 426 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1rpyB1 GLY 426 HA3 0.01 0.25 0.75 -0.51 4.01 4.51 1rpyB1 GLY 427 H 0.00 0.64 -0.02 -0.55 8.43 8.51 1rpyB1 GLY 427 HA2 0.00 0.12 0.34 -0.51 4.01 3.97 1rpyB1 GLY 427 HA3 -0.00 0.01 0.42 -0.51 4.01 3.93 1rpyB1 PRO 428 HA -0.01 -0.11 0.24 -0.51 4.44 4.05 1rpyB1 PRO 428 HB2 -0.03 0.05 0.02 -0.04 2.28 2.27 1rpyB1 PRO 428 HB3 -0.05 0.01 -0.01 -0.04 2.02 1.94 1rpyB1 PRO 428 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1rpyB1 PRO 428 HG3 -0.01 0.13 -0.06 -0.04 2.03 2.05 1rpyB1 PRO 428 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 1rpyB1 PRO 428 HD3 -0.00 0.12 0.23 -0.04 3.65 3.95 1rpyB1 ARG 429 H -0.01 0.30 -0.34 -0.55 8.46 7.85 1rpyB1 ARG 429 HA -0.04 0.05 0.50 -0.75 4.34 4.10 1rpyB1 ARG 429 HB2 -0.01 0.20 0.09 -0.04 1.90 2.14 1rpyB1 ARG 429 HB3 -0.02 -0.00 0.11 -0.04 1.80 1.84 1rpyB1 ARG 429 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.61 1rpyB1 ARG 429 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.58 1rpyB1 ARG 429 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1rpyB1 ARG 429 HD3 -0.01 0.03 0.03 -0.04 3.22 3.24 1rpyB1 SER 430 H -0.00 0.61 -0.51 -0.55 8.46 8.02 1rpyB1 SER 430 HA -0.03 0.17 0.70 -0.75 4.49 4.57 1rpyB1 SER 430 HB2 0.01 0.09 -0.15 -0.04 3.95 3.86 1rpyB1 SER 430 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 1rpyB1 HIS 431 H 0.04 0.30 -0.54 -0.55 8.41 7.67 1rpyB1 HIS 431 HA -0.07 -0.12 0.32 -0.75 4.63 4.00 1rpyB1 HIS 431 HB2 -0.14 0.14 0.21 -0.04 3.26 3.42 1rpyB1 HIS 431 HB3 -0.15 0.06 0.11 -0.04 3.20 3.17 1rpyB1 HIS 431 HD2 -0.14 0.04 -0.09 -0.04 6.97 6.74 1rpyB1 HIS 431 HE1 -1.63 -0.01 0.04 -0.04 7.75 6.11 1rpyB1 GLY 432 H -0.21 0.65 0.40 -0.55 8.43 8.71 1rpyB1 GLY 432 HA2 -0.15 -0.09 0.41 -0.51 4.01 3.67 1rpyB1 GLY 432 HA3 -0.15 0.15 0.74 -0.51 4.01 4.25 1rpyB1 LEU 433 H -0.00 0.65 -0.11 -0.55 8.37 8.36 1rpyB1 LEU 433 HA 0.08 0.02 0.50 -0.75 4.35 4.20 1rpyB1 LEU 433 HB2 0.02 0.04 0.17 -0.04 1.64 1.82 1rpyB1 LEU 433 HB3 0.03 0.06 0.24 -0.04 1.64 1.94 1rpyB1 LEU 433 HG 0.01 -0.09 -0.17 -0.04 1.64 1.34 1rpyB1 LEU 433 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 1rpyB1 LEU 433 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 1rpyB1 PHE 434 H -0.08 0.23 0.30 -0.55 8.34 8.23 1rpyB1 PHE 434 HA 0.06 0.22 0.95 -0.75 4.62 5.09 1rpyB1 PHE 434 HB2 0.07 -0.04 0.04 -0.04 3.15 3.17 1rpyB1 PHE 434 HB3 0.05 0.05 -0.27 -0.04 3.06 2.86 1rpyB1 PHE 434 HD2 -0.04 0.11 -0.12 -0.04 7.28 7.20 1rpyB1 PHE 434 HE2 -0.18 -0.00 -0.14 -0.04 7.38 7.01 1rpyB1 PHE 434 HZ -0.27 0.09 0.03 -0.04 7.32 7.13 1rpyB1 VAL 435 H 0.20 0.56 0.40 -0.55 8.24 8.85 1rpyB1 VAL 435 HA -0.15 0.23 0.74 -0.75 4.13 4.20 1rpyB1 VAL 435 HB -0.55 0.02 0.02 -0.04 2.12 1.56 1rpyB1 VAL 435 HG13 -0.48 0.00 -0.18 -0.04 0.97 0.27 1rpyB1 VAL 435 HG23 -0.11 -0.02 -0.09 -0.04 0.95 0.68 1rpyB1 ILE 436 H 0.20 0.75 0.42 -0.55 8.25 9.07 1rpyB1 ILE 436 HA 0.12 0.25 1.05 -0.75 4.18 4.84 1rpyB1 ILE 436 HB 0.61 -0.04 0.15 -0.04 1.89 2.56 1rpyB1 ILE 436 HG12 0.35 0.06 -0.10 -0.04 1.49 1.75 1rpyB1 ILE 436 HG13 -0.10 -0.04 -0.06 -0.04 1.21 0.96 1rpyB1 ILE 436 HG23 0.28 -0.01 -0.06 -0.04 0.93 1.10 1rpyB1 ILE 436 HD13 -0.52 0.01 -0.07 -0.04 0.88 0.26 1rpyB1 ARG 437 H 0.09 0.57 0.36 -0.55 8.46 8.93 1rpyB1 ARG 437 HA -0.28 0.04 0.71 -0.75 4.34 4.05 1rpyB1 ARG 437 HB2 -0.07 0.23 0.02 -0.04 1.90 2.04 1rpyB1 ARG 437 HB3 -0.07 -0.05 -0.27 -0.04 1.80 1.36 1rpyB1 ARG 437 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.60 1rpyB1 ARG 437 HG3 0.02 0.09 -0.36 -0.04 1.67 1.38 1rpyB1 ARG 437 HD2 0.00 0.22 -0.31 -0.04 3.22 3.09 1rpyB1 ARG 437 HD3 0.00 -0.03 -0.23 -0.04 3.22 2.92 1rpyB1 GLN 438 H -0.06 0.80 0.25 -0.55 8.47 8.91 1rpyB1 GLN 438 HA 0.13 0.08 0.73 -0.75 4.36 4.55 1rpyB1 GLN 438 HB2 0.12 -0.11 0.02 -0.04 2.15 2.14 1rpyB1 GLN 438 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.97 1rpyB1 GLN 438 HG2 0.06 0.18 -0.05 -0.04 2.40 2.56 1rpyB1 GLN 438 HG3 0.11 0.07 0.07 -0.04 2.39 2.60 1rpyB1 GLN 438 HE21 0.05 -0.11 0.00 -0.04 6.97 6.87 1rpyB1 GLN 438 HE22 0.06 0.28 0.10 -0.04 7.69 8.09 1rpyB1 SER 439 H 0.07 0.73 0.26 -0.55 8.46 8.97 1rpyB1 SER 439 HA 0.03 -0.03 0.35 -0.75 4.49 4.09 1rpyB1 SER 439 HB2 0.05 0.01 -0.21 -0.04 3.95 3.76 1rpyB1 SER 439 HB3 0.05 0.45 -0.06 -0.04 3.93 4.33 1rpyB1 GLU 440 H 0.00 0.04 0.14 -0.55 8.60 8.23 1rpyB1 GLU 440 HA 0.01 0.22 0.54 -0.75 4.29 4.30 1rpyB1 GLU 440 HB2 -0.02 -0.13 0.14 -0.04 2.09 2.05 1rpyB1 GLU 440 HB3 -0.01 0.03 0.00 -0.04 1.99 1.98 1rpyB1 GLU 440 HG2 -0.01 0.13 0.01 -0.04 2.34 2.43 1rpyB1 GLU 440 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1rpyB1 THR 441 H -0.00 -0.02 -0.00 -0.55 8.28 7.70 1rpyB1 THR 441 HA 0.00 0.19 0.61 -0.75 4.39 4.43 1rpyB1 THR 441 HB -0.00 0.05 0.01 -0.04 4.32 4.34 1rpyB1 THR 441 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 1rpyB1 ARG 442 H 0.02 -0.01 -0.37 -0.55 8.46 7.55 1rpyB1 ARG 442 HA 0.02 0.24 0.82 -0.75 4.34 4.67 1rpyB1 ARG 442 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 1rpyB1 ARG 442 HB3 0.03 0.00 0.04 -0.04 1.80 1.83 1rpyB1 ARG 442 HG2 0.02 0.14 -0.19 -0.04 1.67 1.60 1rpyB1 ARG 442 HG3 0.02 -0.10 -0.23 -0.04 1.67 1.32 1rpyB1 ARG 442 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1rpyB1 ARG 442 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1rpyB1 PRO 443 HA 0.04 0.25 0.35 -0.51 4.44 4.57 1rpyB1 PRO 443 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 1rpyB1 PRO 443 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1rpyB1 PRO 443 HG2 0.02 0.01 0.01 -0.04 2.03 2.02 1rpyB1 PRO 443 HG3 0.02 0.15 -0.03 -0.04 2.03 2.13 1rpyB1 PRO 443 HD2 0.02 0.05 0.07 -0.04 3.68 3.77 1rpyB1 PRO 443 HD3 0.02 0.30 -0.59 -0.04 3.65 3.34 1rpyB1 GLY 444 H 0.03 0.04 -0.34 -0.55 8.43 7.61 1rpyB1 GLY 444 HA2 0.05 0.08 0.44 -0.51 4.01 4.07 1rpyB1 GLY 444 HA3 0.04 -0.05 0.29 -0.51 4.01 3.78 1rpyB1 GLU 445 H 0.06 0.56 -0.28 -0.55 8.60 8.39 1rpyB1 GLU 445 HA 0.08 0.25 1.10 -0.75 4.29 4.97 1rpyB1 GLU 445 HB2 0.06 -0.05 -0.03 -0.04 2.09 2.04 1rpyB1 GLU 445 HB3 0.07 0.11 0.10 -0.04 1.99 2.23 1rpyB1 GLU 445 HG2 0.05 0.04 -0.17 -0.04 2.34 2.23 1rpyB1 GLU 445 HG3 0.05 -0.11 -0.21 -0.04 2.34 2.03 1rpyB1 CYS 446 H 0.11 0.45 0.35 -0.55 8.50 8.87 1rpyB1 CYS 446 HA 0.14 0.14 1.07 -0.75 4.58 5.17 1rpyB1 CYS 446 HB2 0.18 0.00 0.12 -0.04 2.97 3.22 1rpyB1 CYS 446 HB3 0.21 0.04 0.08 -0.04 2.97 3.26 1rpyB1 VAL 447 H 0.12 0.83 0.36 -0.55 8.24 9.00 1rpyB1 VAL 447 HA 0.12 0.18 1.04 -0.75 4.13 4.71 1rpyB1 VAL 447 HB 0.10 0.03 -0.11 -0.04 2.12 2.10 1rpyB1 VAL 447 HG13 0.17 -0.01 -0.34 -0.04 0.97 0.76 1rpyB1 VAL 447 HG23 0.06 -0.03 -0.27 -0.04 0.95 0.67 1rpyB1 LEU 448 H 0.15 0.78 0.31 -0.55 8.37 9.07 1rpyB1 LEU 448 HA 0.11 0.24 0.97 -0.75 4.35 4.91 1rpyB1 LEU 448 HB2 0.08 -0.01 0.04 -0.04 1.64 1.71 1rpyB1 LEU 448 HB3 0.16 -0.02 0.23 -0.04 1.64 1.97 1rpyB1 LEU 448 HG 0.28 -0.05 -0.28 -0.04 1.64 1.54 1rpyB1 LEU 448 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 1rpyB1 LEU 448 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 1rpyB1 THR 449 H 0.15 0.75 0.33 -0.55 8.28 8.97 1rpyB1 THR 449 HA -0.04 0.33 1.17 -0.75 4.39 5.11 1rpyB1 THR 449 HB 0.04 0.01 0.08 -0.04 4.32 4.42 1rpyB1 THR 449 HG23 -0.22 -0.01 -0.30 -0.04 1.22 0.64 1rpyB1 PHE 450 H -0.27 0.49 0.33 -0.55 8.34 8.33 1rpyB1 PHE 450 HA 0.04 0.34 1.06 -0.75 4.62 5.31 1rpyB1 PHE 450 HB2 0.05 0.14 -0.03 -0.04 3.15 3.28 1rpyB1 PHE 450 HB3 0.08 -0.05 -0.30 -0.04 3.06 2.76 1rpyB1 PHE 450 HD2 0.03 0.07 -0.36 -0.04 7.28 6.98 1rpyB1 PHE 450 HE2 0.09 -0.03 -0.16 -0.04 7.38 7.24 1rpyB1 PHE 450 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 1rpyB1 ASN 451 H 0.18 0.71 0.22 -0.55 8.53 9.10 1rpyB1 ASN 451 HA -0.04 0.15 0.60 -0.75 4.76 4.71 1rpyB1 ASN 451 HB2 0.02 0.26 -0.03 -0.04 2.88 3.09 1rpyB1 ASN 451 HB3 0.03 0.01 0.22 -0.04 2.79 3.00 1rpyB1 ASN 451 HD21 0.01 0.06 -0.30 -0.04 7.03 6.76 1rpyB1 ASN 451 HD22 0.01 0.68 -0.03 -0.04 7.74 8.36 1rpyB1 PHE 452 H 0.05 0.86 0.23 -0.55 8.34 8.93 1rpyB1 PHE 452 HA 0.04 0.16 1.04 -0.75 4.62 5.11 1rpyB1 PHE 452 HB2 0.16 0.01 -0.06 -0.04 3.15 3.21 1rpyB1 PHE 452 HB3 0.00 0.01 0.12 -0.04 3.06 3.16 1rpyB1 PHE 452 HD2 0.16 0.01 -0.11 -0.04 7.28 7.30 1rpyB1 PHE 452 HE2 0.12 0.00 -0.04 -0.04 7.38 7.42 1rpyB1 PHE 452 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.37 1rpyB1 GLN 453 H 0.52 0.20 0.07 -0.55 8.47 8.72 1rpyB1 GLN 453 HA -0.07 0.10 0.37 -0.75 4.36 4.01 1rpyB1 GLN 453 HB2 0.08 0.11 -0.14 -0.04 2.15 2.15 1rpyB1 GLN 453 HB3 -0.04 0.00 0.24 -0.04 2.02 2.18 1rpyB1 GLN 453 HG2 -0.40 0.04 0.07 -0.04 2.40 2.07 1rpyB1 GLN 453 HG3 -0.83 -0.04 -0.03 -0.04 2.39 1.45 1rpyB1 GLN 453 HE21 0.08 -0.01 -0.00 -0.04 6.97 6.99 1rpyB1 GLN 453 HE22 -0.17 0.02 0.00 -0.04 7.69 7.51 1rpyB1 GLY 454 H 0.04 0.10 -0.42 -0.55 8.43 7.61 1rpyB1 GLY 454 HA2 0.01 0.01 -0.07 -0.51 4.01 3.46 1rpyB1 GLY 454 HA3 0.01 0.12 0.51 -0.51 4.01 4.15 1rpyB1 LYS 455 H 0.06 0.39 -0.33 -0.55 8.42 7.98 1rpyB1 LYS 455 HA 0.00 0.15 0.91 -0.75 4.32 4.62 1rpyB1 LYS 455 HB2 0.07 0.08 0.02 -0.04 1.87 2.00 1rpyB1 LYS 455 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 1rpyB1 LYS 455 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1rpyB1 LYS 455 HG3 0.06 0.08 -0.25 -0.04 1.46 1.30 1rpyB1 LYS 455 HD2 0.06 0.00 -0.04 -0.04 1.69 1.68 1rpyB1 LYS 455 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1rpyB1 LYS 455 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rpyB1 LYS 455 HE3 0.04 0.03 -0.03 -0.04 2.99 2.99 1rpyB1 ALA 456 H -0.05 0.11 0.10 -0.55 8.40 8.02 1rpyB1 ALA 456 HA -0.21 0.31 0.68 -0.75 4.34 4.37 1rpyB1 ALA 456 HB3 -0.12 0.00 0.01 -0.04 1.41 1.26 1rpyB1 LYS 457 H -0.61 0.74 0.42 -0.55 8.42 8.42 1rpyB1 LYS 457 HA -0.29 0.13 0.90 -0.75 4.32 4.31 1rpyB1 LYS 457 HB2 -2.04 -0.01 0.02 -0.04 1.87 -0.20 1rpyB1 LYS 457 HB3 -0.46 -0.03 0.01 -0.04 1.79 1.26 1rpyB1 LYS 457 HG2 -0.47 0.10 -0.22 -0.04 1.46 0.83 1rpyB1 LYS 457 HG3 -0.46 -0.02 -0.09 -0.04 1.46 0.85 1rpyB1 LYS 457 HD2 -0.16 -0.04 -0.04 -0.04 1.69 1.41 1rpyB1 LYS 457 HD3 -0.17 0.17 -0.21 -0.04 1.68 1.42 1rpyB1 LYS 457 HE2 -0.03 0.04 -0.19 -0.04 2.99 2.76 1rpyB1 LYS 457 HE3 -0.10 -0.02 -0.08 -0.04 2.99 2.75 1rpyB1 HIS 458 H -0.03 0.22 0.14 -0.55 8.41 8.19 1rpyB1 HIS 458 HA 0.04 0.32 0.99 -0.75 4.63 5.23 1rpyB1 HIS 458 HB2 -0.00 -0.03 0.09 -0.04 3.26 3.28 1rpyB1 HIS 458 HB3 0.02 -0.03 -0.07 -0.04 3.20 3.07 1rpyB1 HIS 458 HD2 -0.04 0.04 -0.16 -0.04 6.97 6.76 1rpyB1 HIS 458 HE1 -0.02 0.06 -0.09 -0.04 7.75 7.65 1rpyB1 LEU 459 H 0.20 0.87 0.31 -0.55 8.37 9.20 1rpyB1 LEU 459 HA 0.13 0.11 0.95 -0.75 4.35 4.80 1rpyB1 LEU 459 HB2 0.29 0.00 -0.04 -0.04 1.64 1.86 1rpyB1 LEU 459 HB3 0.19 -0.03 0.18 -0.04 1.64 1.94 1rpyB1 LEU 459 HG 0.11 -0.01 0.03 -0.04 1.64 1.72 1rpyB1 LEU 459 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.93 1rpyB1 LEU 459 HD23 0.10 0.01 -0.22 -0.04 0.89 0.75 1rpyB1 ARG 460 H 0.09 0.15 0.15 -0.55 8.46 8.30 1rpyB1 ARG 460 HA 0.09 0.10 0.58 -0.75 4.34 4.36 1rpyB1 ARG 460 HB2 0.06 -0.01 0.14 -0.04 1.90 2.05 1rpyB1 ARG 460 HB3 0.06 0.01 -0.05 -0.04 1.80 1.78 1rpyB1 ARG 460 HG2 0.05 0.01 -0.02 -0.04 1.67 1.67 1rpyB1 ARG 460 HG3 0.06 0.00 0.00 -0.04 1.67 1.70 1rpyB1 ARG 460 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1rpyB1 ARG 460 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 1rpyB1 LEU 461 H 0.10 0.69 0.31 -0.55 8.37 8.92 1rpyB1 LEU 461 HA 0.11 0.11 0.86 -0.75 4.35 4.67 1rpyB1 LEU 461 HB2 0.15 -0.03 0.14 -0.04 1.64 1.85 1rpyB1 LEU 461 HB3 0.18 0.01 0.03 -0.04 1.64 1.81 1rpyB1 LEU 461 HG 0.14 0.05 -0.19 -0.04 1.64 1.61 1rpyB1 LEU 461 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 1rpyB1 LEU 461 HD23 0.21 0.03 -0.14 -0.04 0.89 0.94 1rpyB1 SER 462 H 0.06 0.16 -0.05 -0.55 8.46 8.08 1rpyB1 SER 462 HA 0.07 0.26 0.79 -0.75 4.49 4.85 1rpyB1 SER 462 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 1rpyB1 SER 462 HB3 0.05 0.00 -0.10 -0.04 3.93 3.84 1rpyB1 GLY 467 HA2 0.01 -0.05 0.22 -0.51 4.01 3.68 1rpyB1 GLY 467 HA3 0.00 0.02 0.26 -0.51 4.01 3.79 1rpyB1 GLN 468 H -0.01 0.22 0.11 -0.55 8.47 8.24 1rpyB1 GLN 468 HA -0.01 0.16 0.87 -0.75 4.36 4.63 1rpyB1 GLN 468 HB2 -0.04 0.07 0.01 -0.04 2.15 2.15 1rpyB1 GLN 468 HB3 -0.06 -0.09 0.18 -0.04 2.02 2.01 1rpyB1 GLN 468 HG2 -0.02 0.06 -0.05 -0.04 2.40 2.35 1rpyB1 GLN 468 HG3 -0.02 0.07 -0.28 -0.04 2.39 2.11 1rpyB1 GLN 468 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.87 1rpyB1 GLN 468 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1rpyB1 CYS 469 H -0.02 0.21 0.04 -0.55 8.50 8.18 1rpyB1 CYS 469 HA -0.10 0.13 0.46 -0.75 4.58 4.31 1rpyB1 CYS 469 HB2 -0.01 -0.01 0.13 -0.04 2.97 3.03 1rpyB1 CYS 469 HB3 -0.10 0.06 -0.01 -0.04 2.97 2.88 1rpyB1 HIS 470 H 0.01 0.12 -0.16 -0.55 8.41 7.84 1rpyB1 HIS 470 HA -0.17 0.13 0.40 -0.75 4.63 4.24 1rpyB1 HIS 470 HB2 0.03 0.05 0.07 -0.04 3.26 3.37 1rpyB1 HIS 470 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.19 1rpyB1 HIS 470 HD2 0.03 0.01 -0.09 -0.04 6.97 6.87 1rpyB1 HIS 470 HE1 0.16 0.04 -0.04 -0.04 7.75 7.86 1rpyB1 VAL 471 H -0.05 0.10 -0.18 -0.55 8.24 7.56 1rpyB1 VAL 471 HA -0.26 0.06 0.40 -0.75 4.13 3.58 1rpyB1 VAL 471 HB -0.08 0.10 0.11 -0.04 2.12 2.20 1rpyB1 VAL 471 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 1rpyB1 VAL 471 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 1rpyB1 GLN 472 H -0.16 0.42 -0.35 -0.55 8.47 7.83 1rpyB1 GLN 472 HA -0.19 0.02 0.41 -0.75 4.36 3.85 1rpyB1 GLN 472 HB2 -0.08 0.05 0.09 -0.04 2.15 2.17 1rpyB1 GLN 472 HB3 -0.04 0.15 0.16 -0.04 2.02 2.25 1rpyB1 GLN 472 HG2 0.30 0.00 -0.11 -0.04 2.40 2.56 1rpyB1 GLN 472 HG3 -0.30 -0.04 0.06 -0.04 2.39 2.06 1rpyB1 GLN 472 HE21 0.20 -0.01 -0.05 -0.04 6.97 7.07 1rpyB1 GLN 472 HE22 0.47 -0.00 -0.04 -0.04 7.69 8.07 1rpyB1 HIS 473 H -0.18 0.45 -0.18 -0.55 8.41 7.95 1rpyB1 HIS 473 HA 0.18 0.01 0.42 -0.75 4.63 4.48 1rpyB1 HIS 473 HB2 0.12 0.15 0.19 -0.04 3.26 3.68 1rpyB1 HIS 473 HB3 -0.08 -0.05 0.05 -0.04 3.20 3.08 1rpyB1 HIS 473 HD2 0.41 -0.07 -0.05 -0.04 6.97 7.20 1rpyB1 HIS 473 HE1 0.15 -0.04 -0.07 -0.04 7.75 7.75 1rpyB1 LEU 474 H -0.10 0.44 -0.16 -0.55 8.37 8.01 1rpyB1 LEU 474 HA 0.05 0.01 0.39 -0.75 4.35 4.05 1rpyB1 LEU 474 HB2 -0.09 0.17 0.18 -0.04 1.64 1.86 1rpyB1 LEU 474 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1rpyB1 LEU 474 HG -0.57 0.13 -0.00 -0.04 1.64 1.16 1rpyB1 LEU 474 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.79 1rpyB1 LEU 474 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.93 1rpyB1 TRP 475 H -0.00 0.48 -0.21 -0.55 7.97 7.69 1rpyB1 TRP 475 HA -0.21 0.02 0.45 -0.75 4.62 4.12 1rpyB1 TRP 475 HB2 -0.30 -0.03 0.11 -0.04 3.23 2.97 1rpyB1 TRP 475 HB3 -0.58 0.17 0.22 -0.04 3.23 3.00 1rpyB1 TRP 475 HD1 -1.14 0.01 -0.04 -0.04 7.22 6.01 1rpyB1 TRP 475 HE1 -0.33 -0.00 -0.06 -0.04 10.20 9.77 1rpyB1 TRP 475 HE3 -0.16 -0.01 0.04 -0.04 7.59 7.42 1rpyB1 TRP 475 HZ2 -0.18 0.01 -0.03 -0.04 7.44 7.19 1rpyB1 TRP 475 HZ3 -0.10 0.00 -0.02 -0.04 7.13 6.97 1rpyB1 TRP 475 HH2 -0.11 0.01 -0.02 -0.04 7.19 7.03 1rpyB1 PHE 476 H -0.56 0.55 -0.01 -0.55 8.34 7.76 1rpyB1 PHE 476 HA -0.95 0.02 0.38 -0.75 4.62 3.32 1rpyB1 PHE 476 HB2 -1.62 0.07 0.12 -0.04 3.15 1.68 1rpyB1 PHE 476 HB3 -1.73 -0.02 -0.01 -0.04 3.06 1.26 1rpyB1 PHE 476 HD2 -0.48 -0.01 -0.06 -0.04 7.28 6.69 1rpyB1 PHE 476 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 1rpyB1 PHE 476 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.25 1rpyB1 GLN 477 H -0.27 0.60 -0.25 -0.55 8.47 8.00 1rpyB1 GLN 477 HA 0.14 -0.01 0.46 -0.75 4.36 4.19 1rpyB1 GLN 477 HB2 0.24 0.04 0.11 -0.04 2.15 2.50 1rpyB1 GLN 477 HB3 0.10 0.12 0.14 -0.04 2.02 2.35 1rpyB1 GLN 477 HG2 0.33 -0.04 -0.01 -0.04 2.40 2.64 1rpyB1 GLN 477 HG3 0.24 -0.00 -0.12 -0.04 2.39 2.46 1rpyB1 GLN 477 HE21 0.38 0.00 0.02 -0.04 6.97 7.33 1rpyB1 GLN 477 HE22 0.35 0.00 0.00 -0.04 7.69 8.00 1rpyB1 SER 478 H -0.18 0.52 -0.17 -0.55 8.46 8.08 1rpyB1 SER 478 HA -0.02 -0.01 0.44 -0.75 4.49 4.14 1rpyB1 SER 478 HB2 -0.34 0.14 0.20 -0.04 3.95 3.92 1rpyB1 SER 478 HB3 -0.12 -0.06 0.02 -0.04 3.93 3.73 1rpyB1 VAL 479 H -0.59 0.45 -0.09 -0.55 8.24 7.46 1rpyB1 VAL 479 HA -0.33 0.01 0.41 -0.75 4.13 3.46 1rpyB1 VAL 479 HB -0.54 0.07 0.15 -0.04 2.12 1.75 1rpyB1 VAL 479 HG13 -0.31 -0.01 -0.07 -0.04 0.97 0.55 1rpyB1 VAL 479 HG23 -1.39 0.03 0.02 -0.04 0.95 -0.43 1rpyB1 PHE 480 H 0.10 0.50 -0.18 -0.55 8.34 8.22 1rpyB1 PHE 480 HA 0.20 0.03 0.44 -0.75 4.62 4.54 1rpyB1 PHE 480 HB2 0.12 0.01 0.14 -0.04 3.15 3.39 1rpyB1 PHE 480 HB3 0.17 0.10 0.18 -0.04 3.06 3.48 1rpyB1 PHE 480 HD2 0.09 0.04 -0.06 -0.04 7.28 7.31 1rpyB1 PHE 480 HE2 0.09 0.03 -0.05 -0.04 7.38 7.40 1rpyB1 PHE 480 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1rpyB1 ASP 481 H 0.16 0.47 -0.27 -0.55 8.40 8.21 1rpyB1 ASP 481 HA 0.12 -0.05 0.24 -0.75 4.63 4.18 1rpyB1 ASP 481 HB2 0.04 0.22 0.19 -0.04 2.71 3.12 1rpyB1 ASP 481 HB3 0.06 -0.10 0.13 -0.04 2.70 2.74 1rpyB1 LEU 483 HA 0.12 -0.06 0.32 -0.75 4.35 3.98 1rpyB1 LEU 483 HB2 -0.23 0.10 0.21 -0.04 1.64 1.68 1rpyB1 LEU 483 HB3 -0.05 -0.06 -0.04 -0.04 1.64 1.44 1rpyB1 LEU 483 HG 0.09 0.08 0.06 -0.04 1.64 1.82 1rpyB1 LEU 483 HD13 0.12 0.01 0.08 -0.04 0.93 1.10 1rpyB1 LEU 483 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 1rpyB1 ARG 484 H -0.23 0.79 -0.34 -0.55 8.46 8.13 1rpyB1 ARG 484 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 1rpyB1 ARG 484 HB2 -0.37 0.04 0.03 -0.04 1.90 1.56 1rpyB1 ARG 484 HB3 0.00 0.08 0.04 -0.04 1.80 1.88 1rpyB1 ARG 484 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.54 1rpyB1 ARG 484 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1rpyB1 ARG 484 HD2 0.21 -0.02 -0.04 -0.04 3.22 3.34 1rpyB1 ARG 484 HD3 0.13 0.00 -0.05 -0.04 3.22 3.27 1rpyB1 HIS 485 H 0.17 0.46 0.19 -0.55 8.41 8.69 1rpyB1 HIS 485 HA 0.09 -0.01 0.36 -0.75 4.63 4.32 1rpyB1 HIS 485 HB2 -0.03 0.19 0.15 -0.04 3.26 3.53 1rpyB1 HIS 485 HB3 -0.06 0.01 0.02 -0.04 3.20 3.13 1rpyB1 HIS 485 HD2 -0.38 0.01 -0.12 -0.04 6.97 6.44 1rpyB1 HIS 485 HE1 -0.68 -0.04 0.01 -0.04 7.75 7.00 1rpyB1 PHE 486 H 0.34 0.29 -0.27 -0.55 8.34 8.13 1rpyB1 PHE 486 HA -0.09 0.06 0.38 -0.75 4.62 4.21 1rpyB1 PHE 486 HB2 -0.12 0.26 0.15 -0.04 3.15 3.40 1rpyB1 PHE 486 HB3 -0.22 -0.05 0.00 -0.04 3.06 2.75 1rpyB1 PHE 486 HD2 -0.02 0.01 0.06 -0.04 7.28 7.28 1rpyB1 PHE 486 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 1rpyB1 PHE 486 HZ 0.02 -0.06 0.00 -0.04 7.32 7.25 1rpyB1 HIS 487 H 0.16 0.39 -0.33 -0.55 8.41 8.09 1rpyB1 HIS 487 HA 0.03 0.07 0.61 -0.75 4.63 4.59 1rpyB1 HIS 487 HB2 0.00 0.07 0.14 -0.04 3.26 3.44 1rpyB1 HIS 487 HB3 0.01 -0.08 0.22 -0.04 3.20 3.30 1rpyB1 HIS 487 HD2 -0.03 0.12 -0.11 -0.04 6.97 6.90 1rpyB1 HIS 487 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.65 1rpyB1 THR 488 H -0.01 0.03 -0.61 -0.55 8.28 7.14 1rpyB1 THR 488 HA -0.05 0.07 0.70 -0.75 4.39 4.36 1rpyB1 THR 488 HB -0.10 -0.11 0.04 -0.04 4.32 4.11 1rpyB1 THR 488 HG23 0.07 0.02 -0.18 -0.04 1.22 1.09 1rpyB1 HIS 489 H -0.09 0.47 0.04 -0.55 8.41 8.29 1rpyB1 HIS 489 HA -0.14 0.12 0.86 -0.75 4.63 4.71 1rpyB1 HIS 489 HB2 -0.84 0.09 0.21 -0.04 3.26 2.68 1rpyB1 HIS 489 HB3 -0.27 -0.06 0.17 -0.04 3.20 3.00 1rpyB1 HIS 489 HD2 -0.05 -0.04 0.02 -0.04 6.97 6.85 1rpyB1 HIS 489 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1rpyB1 PRO 490 HA -0.05 0.08 0.53 -0.51 4.44 4.50 1rpyB1 PRO 490 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 1rpyB1 PRO 490 HB3 -0.03 0.10 0.11 -0.04 2.02 2.15 1rpyB1 PRO 490 HG2 -0.04 -0.04 -0.09 -0.04 2.03 1.81 1rpyB1 PRO 490 HG3 -0.03 -0.01 -0.06 -0.04 2.03 1.88 1rpyB1 PRO 490 HD2 -0.11 0.19 -0.22 -0.04 3.68 3.50 1rpyB1 PRO 490 HD3 -0.07 0.06 -0.36 -0.04 3.65 3.23 1rpyB1 ILE 491 H -0.00 0.09 0.18 -0.55 8.25 7.97 1rpyB1 ILE 491 HA -0.03 0.12 0.57 -0.75 4.18 4.09 1rpyB1 ILE 491 HB 0.00 -0.00 0.16 -0.04 1.89 2.00 1rpyB1 ILE 491 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 1rpyB1 ILE 491 HG13 -0.00 0.16 -0.05 -0.04 1.21 1.27 1rpyB1 ILE 491 HG23 0.02 -0.01 0.05 -0.04 0.93 0.94 1rpyB1 ILE 491 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.89 1rpyB1 PRO 492 HA -0.01 0.02 0.40 -0.51 4.44 4.34 1rpyB1 PRO 492 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 1rpyB1 PRO 492 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1rpyB1 PRO 492 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1rpyB1 PRO 492 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1rpyB1 PRO 492 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 1rpyB1 PRO 492 HD3 -0.02 0.26 0.25 -0.04 3.65 4.10 1rpyB1 LEU 493 H -0.01 0.13 0.07 -0.55 8.37 8.02 1rpyB1 LEU 493 HA -0.00 0.23 0.53 -0.75 4.35 4.36 1rpyB1 LEU 493 HB2 -0.00 0.08 0.04 -0.04 1.64 1.71 1rpyB1 LEU 493 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 1rpyB1 LEU 493 HG -0.00 -0.03 0.05 -0.04 1.64 1.61 1rpyB1 LEU 493 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1rpyB1 LEU 493 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86