============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 -5.155 2.962 29.056 -99.200 -91.000 HIS 6 0.900 -10.697 -8.366 33.687 -99.200 -91.000 TRP 7 1.040 -3.963 -5.775 31.744 -99.200 -91.000 TRP6 7 1.020 -3.671 -3.661 30.724 -99.200 -91.000 PHE 8 1.000 -4.844 2.206 33.569 -99.200 -91.000 HIS 9 0.900 -5.072 -2.521 39.974 -99.200 -91.000 HIS 18 0.900 6.052 -1.014 45.850 -99.200 -91.000 PHE 31 1.000 0.101 -8.079 34.631 -99.200 -91.000 PHE 43 1.000 -0.408 5.114 30.522 -99.200 -91.000 HIS 49 0.900 10.828 -13.842 39.244 -99.200 -91.000 HIS 50 0.900 12.781 -16.012 42.109 -99.200 -91.000 PHE 56 1.000 10.569 -3.324 35.298 -99.200 -91.000 PHE 63 1.000 4.642 4.348 17.349 -99.200 -91.000 PHE 64 1.000 1.961 5.353 25.134 -99.200 -91.000 PHE 73 1.000 5.628 -3.213 23.278 -99.200 -91.000 PHE 82 1.000 7.281 -8.183 23.322 -99.200 -91.000 TYR 83 0.840 7.501 -5.946 27.886 -99.200 -91.000 HIS 96 0.900 -2.038 -15.909 37.048 -99.200 -91.000 HIS 97 0.900 -6.377 -9.730 36.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrvA1 ILE 429 HA -0.14 0.03 0.18 -0.75 4.18 3.49 1nrvA1 ILE 429 HB -0.06 0.02 0.04 -0.04 1.89 1.85 1nrvA1 ILE 429 HG12 0.01 0.00 0.03 -0.04 1.49 1.49 1nrvA1 ILE 429 HG13 -0.00 -0.06 -0.22 -0.04 1.21 0.89 1nrvA1 ILE 429 HG23 -0.03 0.02 0.04 -0.04 0.93 0.92 1nrvA1 ILE 429 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1nrvA1 HIS 430 H -0.40 0.26 0.11 -0.55 8.41 7.84 1nrvA1 HIS 430 HA -0.29 0.13 0.61 -0.75 4.63 4.33 1nrvA1 HIS 430 HB2 -0.29 0.00 0.05 -0.04 3.26 2.99 1nrvA1 HIS 430 HB3 -0.16 -0.12 0.07 -0.04 3.20 2.95 1nrvA1 HIS 430 HD2 -2.55 -0.00 -0.26 -0.04 6.97 4.12 1nrvA1 HIS 430 HE1 -0.06 0.08 -0.00 -0.04 7.75 7.72 1nrvA1 ARG 431 H -0.67 0.15 -0.18 -0.55 8.46 7.20 1nrvA1 ARG 431 HA -0.33 0.04 0.31 -0.75 4.34 3.61 1nrvA1 ARG 431 HB2 -0.22 0.01 0.02 -0.04 1.90 1.66 1nrvA1 ARG 431 HB3 -0.09 0.05 -0.01 -0.04 1.80 1.71 1nrvA1 ARG 431 HG2 -0.24 -0.01 0.03 -0.04 1.67 1.41 1nrvA1 ARG 431 HG3 -0.62 -0.05 0.06 -0.04 1.67 1.02 1nrvA1 ARG 431 HD2 -0.14 0.02 0.00 -0.04 3.22 3.06 1nrvA1 ARG 431 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.13 1nrvA1 THR 432 H -0.23 0.11 -0.32 -0.55 8.28 7.29 1nrvA1 THR 432 HA -0.12 0.24 0.72 -0.75 4.39 4.48 1nrvA1 THR 432 HB -0.15 0.01 0.12 -0.04 4.32 4.26 1nrvA1 THR 432 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.03 1nrvA1 GLN 433 H -0.41 0.40 -0.35 -0.55 8.47 7.57 1nrvA1 GLN 433 HA -0.65 0.03 0.49 -0.75 4.36 3.48 1nrvA1 GLN 433 HB2 -1.37 0.17 0.15 -0.04 2.15 1.06 1nrvA1 GLN 433 HB3 -2.20 -0.13 0.06 -0.04 2.02 -0.30 1nrvA1 GLN 433 HG2 -0.46 0.03 0.09 -0.04 2.40 2.02 1nrvA1 GLN 433 HG3 -0.63 -0.10 0.05 -0.04 2.39 1.68 1nrvA1 GLN 433 HE21 -0.20 0.02 -0.02 -0.04 6.97 6.73 1nrvA1 GLN 433 HE22 -0.25 0.04 -0.05 -0.04 7.69 7.39 1nrvA1 HIS 434 H -0.76 0.11 0.19 -0.55 8.41 7.40 1nrvA1 HIS 434 HA -0.31 0.15 0.38 -0.75 4.63 4.10 1nrvA1 HIS 434 HB2 -0.72 -0.05 0.11 -0.04 3.26 2.56 1nrvA1 HIS 434 HB3 -1.08 0.05 0.06 -0.04 3.20 2.18 1nrvA1 HIS 434 HD2 -0.18 0.07 0.02 -0.04 6.97 6.83 1nrvA1 HIS 434 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.68 1nrvA1 TRP 435 H -0.94 -0.03 -0.30 -0.55 7.97 6.15 1nrvA1 TRP 435 HA 0.08 0.31 0.78 -0.75 4.62 5.03 1nrvA1 TRP 435 HB2 0.04 -0.07 0.06 -0.04 3.23 3.22 1nrvA1 TRP 435 HB3 -0.23 0.04 0.02 -0.04 3.23 3.02 1nrvA1 TRP 435 HD1 0.17 0.05 -0.05 -0.04 7.22 7.35 1nrvA1 TRP 435 HE1 0.08 0.03 -0.04 -0.04 10.20 10.23 1nrvA1 TRP 435 HE3 0.27 -0.00 -0.53 -0.04 7.59 7.29 1nrvA1 TRP 435 HZ2 -0.00 -0.02 -0.04 -0.04 7.44 7.34 1nrvA1 TRP 435 HZ3 0.04 -0.05 -0.13 -0.04 7.13 6.95 1nrvA1 TRP 435 HH2 -0.09 -0.17 -0.24 -0.04 7.19 6.65 1nrvA1 PHE 436 H -0.11 0.48 -0.34 -0.55 8.34 7.83 1nrvA1 PHE 436 HA 0.39 0.12 0.96 -0.75 4.62 5.34 1nrvA1 PHE 436 HB2 -0.19 -0.11 0.01 -0.04 3.15 2.82 1nrvA1 PHE 436 HB3 -0.14 0.24 0.14 -0.04 3.06 3.25 1nrvA1 PHE 436 HD2 0.19 0.11 -0.09 -0.04 7.28 7.46 1nrvA1 PHE 436 HE2 0.16 0.01 -0.13 -0.04 7.38 7.38 1nrvA1 PHE 436 HZ 0.45 0.04 -0.10 -0.04 7.32 7.66 1nrvA1 HIS 437 H -0.18 0.70 0.39 -0.55 8.41 8.77 1nrvA1 HIS 437 HA -0.11 0.26 0.92 -0.75 4.63 4.95 1nrvA1 HIS 437 HB2 -0.10 0.05 0.07 -0.04 3.26 3.24 1nrvA1 HIS 437 HB3 -0.07 -0.10 0.14 -0.04 3.20 3.13 1nrvA1 HIS 437 HD2 0.05 -0.02 -0.64 -0.04 6.97 6.31 1nrvA1 HIS 437 HE1 0.02 0.11 -0.56 -0.04 7.75 7.28 1nrvA1 GLY 438 H -1.41 0.07 -0.07 -0.55 8.43 6.47 1nrvA1 GLY 438 HA2 -0.08 0.03 0.34 -0.51 4.01 3.78 1nrvA1 GLY 438 HA3 -0.02 0.09 0.41 -0.51 4.01 3.97 1nrvA1 ARG 439 H 0.05 0.15 0.16 -0.55 8.46 8.26 1nrvA1 ARG 439 HA 0.04 0.18 0.51 -0.75 4.34 4.31 1nrvA1 ARG 439 HB2 0.05 -0.02 0.15 -0.04 1.90 2.03 1nrvA1 ARG 439 HB3 0.04 0.01 0.20 -0.04 1.80 2.00 1nrvA1 ARG 439 HG2 0.10 -0.08 -0.01 -0.04 1.67 1.64 1nrvA1 ARG 439 HG3 0.06 0.00 0.03 -0.04 1.67 1.72 1nrvA1 ARG 439 HD2 0.06 0.08 -0.20 -0.04 3.22 3.11 1nrvA1 ARG 439 HD3 0.05 0.05 -0.08 -0.04 3.22 3.20 1nrvA1 ILE 440 H -0.00 0.28 -0.53 -0.55 8.25 7.44 1nrvA1 ILE 440 HA 0.02 0.02 0.46 -0.75 4.18 3.93 1nrvA1 ILE 440 HB 0.03 -0.14 0.05 -0.04 1.89 1.79 1nrvA1 ILE 440 HG12 0.01 0.10 -0.12 -0.04 1.49 1.43 1nrvA1 ILE 440 HG13 0.01 0.00 -0.32 -0.04 1.21 0.87 1nrvA1 ILE 440 HG23 0.04 0.07 0.01 -0.04 0.93 1.01 1nrvA1 ILE 440 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 1nrvA1 SER 441 H 0.01 0.03 0.15 -0.55 8.46 8.10 1nrvA1 SER 441 HA 0.01 0.26 0.60 -0.75 4.49 4.61 1nrvA1 SER 441 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 1nrvA1 SER 441 HB3 0.00 0.15 0.12 -0.04 3.93 4.16 1nrvA1 ARG 442 H -0.02 0.19 0.15 -0.55 8.46 8.22 1nrvA1 ARG 442 HA 0.01 0.16 0.38 -0.75 4.34 4.14 1nrvA1 ARG 442 HB2 -0.03 0.06 0.10 -0.04 1.90 1.98 1nrvA1 ARG 442 HB3 -0.08 -0.05 0.13 -0.04 1.80 1.76 1nrvA1 ARG 442 HG2 -0.39 -0.01 -0.27 -0.04 1.67 0.96 1nrvA1 ARG 442 HG3 -0.07 0.04 -0.03 -0.04 1.67 1.56 1nrvA1 ARG 442 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.10 1nrvA1 ARG 442 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.99 1nrvA1 GLU 443 H -0.06 0.10 -0.05 -0.55 8.60 8.05 1nrvA1 GLU 443 HA -0.11 0.12 0.34 -0.75 4.29 3.88 1nrvA1 GLU 443 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 1nrvA1 GLU 443 HB3 -0.03 0.08 0.01 -0.04 1.99 2.02 1nrvA1 GLU 443 HG2 -0.04 0.08 0.03 -0.04 2.34 2.37 1nrvA1 GLU 443 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 1nrvA1 GLU 444 H 0.00 0.01 -0.37 -0.55 8.60 7.69 1nrvA1 GLU 444 HA 0.02 0.08 0.39 -0.75 4.29 4.03 1nrvA1 GLU 444 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1nrvA1 GLU 444 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1nrvA1 GLU 444 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 1nrvA1 GLU 444 HG3 0.04 0.06 -0.25 -0.04 2.34 2.15 1nrvA1 SER 445 H 0.04 0.42 -0.33 -0.55 8.46 8.04 1nrvA1 SER 445 HA 0.00 0.04 0.34 -0.75 4.49 4.12 1nrvA1 SER 445 HB2 0.15 0.11 0.11 -0.04 3.95 4.28 1nrvA1 SER 445 HB3 0.06 -0.03 -0.09 -0.04 3.93 3.83 1nrvA1 HIS 446 H 0.22 0.50 -0.14 -0.55 8.41 8.45 1nrvA1 HIS 446 HA 0.00 0.04 0.37 -0.75 4.63 4.28 1nrvA1 HIS 446 HB2 0.00 0.06 0.08 -0.04 3.26 3.36 1nrvA1 HIS 446 HB3 0.00 -0.01 -0.03 -0.04 3.20 3.12 1nrvA1 HIS 446 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.81 1nrvA1 HIS 446 HE1 -0.01 0.05 -0.07 -0.04 7.75 7.67 1nrvA1 ARG 447 H 0.08 0.42 -0.30 -0.55 8.46 8.11 1nrvA1 ARG 447 HA 0.05 0.02 0.40 -0.75 4.34 4.05 1nrvA1 ARG 447 HB2 0.03 0.02 0.10 -0.04 1.90 2.02 1nrvA1 ARG 447 HB3 0.03 0.12 0.17 -0.04 1.80 2.09 1nrvA1 ARG 447 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.47 1nrvA1 ARG 447 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1nrvA1 ARG 447 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 1nrvA1 ARG 447 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 1nrvA1 ILE 448 H 0.03 0.61 -0.09 -0.55 8.25 8.25 1nrvA1 ILE 448 HA 0.03 0.01 0.35 -0.75 4.18 3.81 1nrvA1 ILE 448 HB -0.01 0.10 0.10 -0.04 1.89 2.04 1nrvA1 ILE 448 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 1nrvA1 ILE 448 HG13 0.04 0.32 0.12 -0.04 1.21 1.65 1nrvA1 ILE 448 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.77 1nrvA1 ILE 448 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1nrvA1 ILE 449 H -0.00 0.53 -0.19 -0.55 8.25 8.04 1nrvA1 ILE 449 HA -0.01 0.04 0.32 -0.75 4.18 3.77 1nrvA1 ILE 449 HB -0.04 0.06 -0.04 -0.04 1.89 1.83 1nrvA1 ILE 449 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 1nrvA1 ILE 449 HG13 -0.00 -0.04 -0.05 -0.04 1.21 1.08 1nrvA1 ILE 449 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 1nrvA1 ILE 449 HD13 -0.01 0.01 -0.28 -0.04 0.88 0.56 1nrvA1 LYS 450 H 0.01 0.49 -0.32 -0.55 8.42 8.04 1nrvA1 LYS 450 HA 0.00 -0.00 0.43 -0.75 4.32 4.00 1nrvA1 LYS 450 HB2 0.02 0.12 0.15 -0.04 1.87 2.12 1nrvA1 LYS 450 HB3 0.01 -0.05 0.00 -0.04 1.79 1.71 1nrvA1 LYS 450 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.36 1nrvA1 LYS 450 HG3 0.01 0.20 0.07 -0.04 1.46 1.70 1nrvA1 LYS 450 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.60 1nrvA1 LYS 450 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1nrvA1 LYS 450 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.95 1nrvA1 LYS 450 HE3 0.07 -0.05 -0.06 -0.04 2.99 2.91 1nrvA1 GLN 451 H 0.01 0.60 -0.07 -0.55 8.47 8.47 1nrvA1 GLN 451 HA 0.01 0.00 0.41 -0.75 4.36 4.03 1nrvA1 GLN 451 HB2 0.01 0.12 0.11 -0.04 2.15 2.36 1nrvA1 GLN 451 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 1nrvA1 GLN 451 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 1nrvA1 GLN 451 HG3 0.02 0.48 0.06 -0.04 2.39 2.91 1nrvA1 GLN 451 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.85 1nrvA1 GLN 451 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1nrvA1 GLN 452 H 0.00 0.40 -0.39 -0.55 8.47 7.93 1nrvA1 GLN 452 HA -0.00 0.15 0.76 -0.75 4.36 4.51 1nrvA1 GLN 452 HB2 -0.00 0.07 0.12 -0.04 2.15 2.29 1nrvA1 GLN 452 HB3 -0.01 -0.06 0.21 -0.04 2.02 2.12 1nrvA1 GLN 452 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 1nrvA1 GLN 452 HG3 0.01 0.02 -0.07 -0.04 2.39 2.30 1nrvA1 GLN 452 HE21 0.07 0.34 0.11 -0.04 6.97 7.45 1nrvA1 GLN 452 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1nrvA1 GLY 453 H 0.00 0.42 -0.67 -0.55 8.43 7.63 1nrvA1 GLY 453 HA2 0.00 0.03 0.25 -0.51 4.01 3.79 1nrvA1 GLY 453 HA3 0.00 0.06 0.43 -0.51 4.01 4.00 1nrvA1 LEU 454 H 0.01 0.52 -0.09 -0.55 8.37 8.26 1nrvA1 LEU 454 HA 0.01 0.01 0.16 -0.75 4.35 3.78 1nrvA1 LEU 454 HB2 0.00 0.15 -0.24 -0.04 1.64 1.52 1nrvA1 LEU 454 HB3 0.01 -0.15 0.12 -0.04 1.64 1.57 1nrvA1 LEU 454 HG 0.00 0.03 -0.08 -0.04 1.64 1.55 1nrvA1 LEU 454 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1nrvA1 LEU 454 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 1nrvA1 VAL 455 H 0.03 0.13 -0.29 -0.55 8.24 7.56 1nrvA1 VAL 455 HA 0.04 0.08 0.49 -0.75 4.13 3.98 1nrvA1 VAL 455 HB 0.06 -0.03 0.01 -0.04 2.12 2.12 1nrvA1 VAL 455 HG13 0.09 0.04 -0.06 -0.04 0.97 1.00 1nrvA1 VAL 455 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 1nrvA1 ASP 456 H 0.06 0.10 0.17 -0.55 8.40 8.18 1nrvA1 ASP 456 HA 0.10 0.02 0.40 -0.75 4.63 4.40 1nrvA1 ASP 456 HB2 0.09 0.01 0.18 -0.04 2.71 2.95 1nrvA1 ASP 456 HB3 0.16 0.07 0.06 -0.04 2.70 2.95 1nrvA1 GLY 457 H 0.12 0.59 0.41 -0.55 8.43 9.00 1nrvA1 GLY 457 HA2 0.04 0.13 0.41 -0.51 4.01 4.08 1nrvA1 GLY 457 HA3 0.04 0.06 0.62 -0.51 4.01 4.22 1nrvA1 LEU 458 H 0.11 0.46 -0.11 -0.55 8.37 8.28 1nrvA1 LEU 458 HA 0.17 0.28 0.59 -0.75 4.35 4.63 1nrvA1 LEU 458 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 1nrvA1 LEU 458 HB3 0.06 -0.11 0.08 -0.04 1.64 1.64 1nrvA1 LEU 458 HG 0.01 -0.05 -0.13 -0.04 1.64 1.43 1nrvA1 LEU 458 HD13 0.01 0.04 -0.14 -0.04 0.93 0.80 1nrvA1 LEU 458 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1nrvA1 PHE 459 H -0.03 0.47 0.42 -0.55 8.34 8.65 1nrvA1 PHE 459 HA 0.01 0.23 0.90 -0.75 4.62 5.01 1nrvA1 PHE 459 HB2 -0.02 0.01 0.10 -0.04 3.15 3.19 1nrvA1 PHE 459 HB3 -0.02 0.03 -0.33 -0.04 3.06 2.70 1nrvA1 PHE 459 HD2 -0.02 0.13 -0.17 -0.04 7.28 7.18 1nrvA1 PHE 459 HE2 -0.21 -0.02 -0.46 -0.04 7.38 6.65 1nrvA1 PHE 459 HZ -0.00 -0.02 -0.21 -0.04 7.32 7.05 1nrvA1 LEU 460 H 0.15 0.62 0.45 -0.55 8.37 9.04 1nrvA1 LEU 460 HA -0.01 0.16 0.71 -0.75 4.35 4.46 1nrvA1 LEU 460 HB2 -0.46 0.09 0.16 -0.04 1.64 1.38 1nrvA1 LEU 460 HB3 -0.32 0.02 -0.05 -0.04 1.64 1.24 1nrvA1 LEU 460 HG -0.09 -0.02 -0.03 -0.04 1.64 1.46 1nrvA1 LEU 460 HD13 -0.08 -0.02 -0.42 -0.04 0.93 0.37 1nrvA1 LEU 460 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.32 1nrvA1 LEU 461 H 0.29 0.75 0.47 -0.55 8.37 9.33 1nrvA1 LEU 461 HA 0.16 0.31 1.14 -0.75 4.35 5.21 1nrvA1 LEU 461 HB2 0.65 0.00 0.05 -0.04 1.64 2.30 1nrvA1 LEU 461 HB3 0.37 -0.03 -0.00 -0.04 1.64 1.93 1nrvA1 LEU 461 HG 0.07 0.04 -0.03 -0.04 1.64 1.68 1nrvA1 LEU 461 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.60 1nrvA1 LEU 461 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.56 1nrvA1 ARG 462 H 0.17 0.51 0.39 -0.55 8.46 8.98 1nrvA1 ARG 462 HA -0.31 0.01 0.81 -0.75 4.34 4.10 1nrvA1 ARG 462 HB2 -0.01 0.27 0.11 -0.04 1.90 2.23 1nrvA1 ARG 462 HB3 -0.03 -0.04 -0.17 -0.04 1.80 1.51 1nrvA1 ARG 462 HG2 0.07 0.08 -0.04 -0.04 1.67 1.74 1nrvA1 ARG 462 HG3 0.08 -0.02 -0.24 -0.04 1.67 1.45 1nrvA1 ARG 462 HD2 0.03 0.14 -0.31 -0.04 3.22 3.05 1nrvA1 ARG 462 HD3 0.01 -0.02 -0.24 -0.04 3.22 2.93 1nrvA1 ASP 463 H 0.04 0.53 0.09 -0.55 8.40 8.51 1nrvA1 ASP 463 HA 0.33 0.09 0.64 -0.75 4.63 4.93 1nrvA1 ASP 463 HB2 0.13 -0.05 -0.16 -0.04 2.71 2.59 1nrvA1 ASP 463 HB3 0.11 0.17 -0.02 -0.04 2.70 2.92 1nrvA1 SER 464 H -0.04 0.64 0.28 -0.55 8.46 8.79 1nrvA1 SER 464 HA 0.04 0.02 0.42 -0.75 4.49 4.22 1nrvA1 SER 464 HB2 0.00 0.02 -0.11 -0.04 3.95 3.83 1nrvA1 SER 464 HB3 -0.05 0.40 0.18 -0.04 3.93 4.41 1nrvA1 GLN 465 H 0.02 0.09 0.13 -0.55 8.47 8.16 1nrvA1 GLN 465 HA 0.02 0.23 0.60 -0.75 4.36 4.46 1nrvA1 GLN 465 HB2 0.01 -0.08 0.06 -0.04 2.15 2.09 1nrvA1 GLN 465 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1nrvA1 GLN 465 HG2 0.02 0.13 -0.11 -0.04 2.40 2.40 1nrvA1 GLN 465 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 1nrvA1 GLN 465 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.82 1nrvA1 GLN 465 HE22 0.01 0.19 -0.05 -0.04 7.69 7.80 1nrvA1 SER 466 H 0.00 -0.11 -0.18 -0.55 8.46 7.63 1nrvA1 SER 466 HA 0.00 0.27 0.90 -0.75 4.49 4.91 1nrvA1 SER 466 HB2 0.00 -0.06 0.04 -0.04 3.95 3.90 1nrvA1 SER 466 HB3 0.00 0.05 -0.02 -0.04 3.93 3.92 1nrvA1 ASN 467 H -0.01 -0.01 -0.06 -0.55 8.53 7.90 1nrvA1 ASN 467 HA -0.01 0.29 0.88 -0.75 4.76 5.16 1nrvA1 ASN 467 HB2 -0.00 0.04 -0.03 -0.04 2.88 2.85 1nrvA1 ASN 467 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.86 1nrvA1 ASN 467 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 1nrvA1 ASN 467 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1nrvA1 PRO 468 HA -0.02 0.14 0.37 -0.51 4.44 4.42 1nrvA1 PRO 468 HB2 0.00 0.02 -0.00 -0.04 2.28 2.25 1nrvA1 PRO 468 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1nrvA1 PRO 468 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1nrvA1 PRO 468 HG3 0.00 0.07 -0.03 -0.04 2.03 2.03 1nrvA1 PRO 468 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1nrvA1 PRO 468 HD3 -0.00 0.34 0.11 -0.04 3.65 4.06 1nrvA1 LYS 469 H -0.04 -0.01 -0.56 -0.55 8.42 7.25 1nrvA1 LYS 469 HA -0.05 0.24 0.94 -0.75 4.32 4.69 1nrvA1 LYS 469 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.81 1nrvA1 LYS 469 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 1nrvA1 LYS 469 HG2 0.03 0.07 -0.10 -0.04 1.46 1.41 1nrvA1 LYS 469 HG3 0.00 -0.08 -0.19 -0.04 1.46 1.15 1nrvA1 LYS 469 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1nrvA1 LYS 469 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1nrvA1 LYS 469 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1nrvA1 LYS 469 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1nrvA1 ALA 470 H -0.17 0.45 0.02 -0.55 8.40 8.15 1nrvA1 ALA 470 HA -0.07 0.28 1.09 -0.75 4.34 4.90 1nrvA1 ALA 470 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 1nrvA1 PHE 471 H 0.18 0.66 0.42 -0.55 8.34 9.05 1nrvA1 PHE 471 HA 0.12 0.16 1.03 -0.75 4.62 5.18 1nrvA1 PHE 471 HB2 0.08 -0.07 0.02 -0.04 3.15 3.14 1nrvA1 PHE 471 HB3 0.15 0.04 0.11 -0.04 3.06 3.33 1nrvA1 PHE 471 HD2 0.17 0.03 -0.17 -0.04 7.28 7.27 1nrvA1 PHE 471 HE2 -0.10 0.00 -0.12 -0.04 7.38 7.13 1nrvA1 PHE 471 HZ -0.07 0.00 -0.09 -0.04 7.32 7.12 1nrvA1 VAL 472 H 0.27 0.65 0.34 -0.55 8.24 8.95 1nrvA1 VAL 472 HA 0.15 0.22 1.04 -0.75 4.13 4.78 1nrvA1 VAL 472 HB 0.10 0.01 -0.04 -0.04 2.12 2.14 1nrvA1 VAL 472 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.77 1nrvA1 VAL 472 HG23 0.08 -0.03 -0.25 -0.04 0.95 0.71 1nrvA1 LEU 473 H 0.15 0.75 0.38 -0.55 8.37 9.10 1nrvA1 LEU 473 HA 0.12 0.24 1.02 -0.75 4.35 4.97 1nrvA1 LEU 473 HB2 -0.00 -0.05 0.03 -0.04 1.64 1.58 1nrvA1 LEU 473 HB3 0.11 -0.00 0.19 -0.04 1.64 1.89 1nrvA1 LEU 473 HG 0.11 0.01 -0.43 -0.04 1.64 1.28 1nrvA1 LEU 473 HD13 0.02 0.05 -0.07 -0.04 0.93 0.89 1nrvA1 LEU 473 HD23 -0.36 -0.01 -0.10 -0.04 0.89 0.39 1nrvA1 THR 474 H 0.12 0.73 0.39 -0.55 8.28 8.96 1nrvA1 THR 474 HA 0.10 0.29 1.04 -0.75 4.39 5.07 1nrvA1 THR 474 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1nrvA1 THR 474 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 1nrvA1 LEU 475 H 0.10 0.66 0.38 -0.55 8.37 8.97 1nrvA1 LEU 475 HA 0.12 0.35 0.99 -0.75 4.35 5.06 1nrvA1 LEU 475 HB2 0.07 -0.03 -0.19 -0.04 1.64 1.46 1nrvA1 LEU 475 HB3 0.14 -0.04 -0.02 -0.04 1.64 1.68 1nrvA1 LEU 475 HG 0.06 -0.00 -0.25 -0.04 1.64 1.40 1nrvA1 LEU 475 HD13 0.03 0.08 -0.17 -0.04 0.93 0.84 1nrvA1 LEU 475 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 1nrvA1 CYS 476 H 0.08 0.51 0.26 -0.55 8.50 8.80 1nrvA1 CYS 476 HA 0.05 0.38 1.10 -0.75 4.58 5.36 1nrvA1 CYS 476 HB2 0.02 -0.05 -0.25 -0.04 2.97 2.66 1nrvA1 CYS 476 HB3 -0.01 -0.04 -0.23 -0.04 2.97 2.64 1nrvA1 HIS 477 H 0.09 0.71 0.22 -0.55 8.41 8.89 1nrvA1 HIS 477 HA 0.00 -0.01 0.67 -0.75 4.63 4.54 1nrvA1 HIS 477 HB2 -0.05 0.05 -0.22 -0.04 3.26 3.01 1nrvA1 HIS 477 HB3 -0.05 0.04 -0.00 -0.04 3.20 3.14 1nrvA1 HIS 477 HD2 -0.31 -0.00 -0.11 -0.04 6.97 6.50 1nrvA1 HIS 477 HE1 -0.17 -0.01 0.02 -0.04 7.75 7.55 1nrvA1 HIS 478 H -0.23 0.14 0.14 -0.55 8.41 7.92 1nrvA1 HIS 478 HA -0.18 0.05 0.36 -0.75 4.63 4.10 1nrvA1 HIS 478 HB2 -0.16 0.12 -0.13 -0.04 3.26 3.06 1nrvA1 HIS 478 HB3 -0.11 0.02 0.23 -0.04 3.20 3.30 1nrvA1 HIS 478 HD2 -0.42 -0.04 0.12 -0.04 6.97 6.59 1nrvA1 HIS 478 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1nrvA1 GLN 479 H 0.02 0.09 -0.27 -0.55 8.47 7.75 1nrvA1 GLN 479 HA 0.01 0.07 0.21 -0.75 4.36 3.90 1nrvA1 GLN 479 HB2 0.00 0.20 0.09 -0.04 2.15 2.40 1nrvA1 GLN 479 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1nrvA1 GLN 479 HG2 -0.02 -0.15 -0.44 -0.04 2.40 1.75 1nrvA1 GLN 479 HG3 -0.02 -0.00 -0.09 -0.04 2.39 2.24 1nrvA1 GLN 479 HE21 0.00 0.22 0.07 -0.04 6.97 7.22 1nrvA1 GLN 479 HE22 -0.00 -0.20 0.02 -0.04 7.69 7.46 1nrvA1 LYS 480 H 0.04 0.42 -0.46 -0.55 8.42 7.86 1nrvA1 LYS 480 HA 0.01 0.14 0.94 -0.75 4.32 4.66 1nrvA1 LYS 480 HB2 0.05 0.12 0.10 -0.04 1.87 2.10 1nrvA1 LYS 480 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 1nrvA1 LYS 480 HG2 0.04 0.13 -0.16 -0.04 1.46 1.42 1nrvA1 LYS 480 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1nrvA1 LYS 480 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1nrvA1 LYS 480 HD3 0.02 0.08 0.05 -0.04 1.68 1.79 1nrvA1 LYS 480 HE2 0.02 0.04 -0.02 -0.04 2.99 2.98 1nrvA1 LYS 480 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1nrvA1 ILE 481 H -0.03 0.16 0.14 -0.55 8.25 7.97 1nrvA1 ILE 481 HA -0.05 0.25 0.87 -0.75 4.18 4.49 1nrvA1 ILE 481 HB -0.28 -0.04 0.10 -0.04 1.89 1.63 1nrvA1 ILE 481 HG12 -0.14 0.02 -0.19 -0.04 1.49 1.15 1nrvA1 ILE 481 HG13 -0.09 -0.03 -0.18 -0.04 1.21 0.88 1nrvA1 ILE 481 HG23 -0.58 -0.01 -0.21 -0.04 0.93 0.09 1nrvA1 ILE 481 HD13 -0.20 -0.01 -0.05 -0.04 0.88 0.58 1nrvA1 LYS 482 H 0.01 0.85 0.44 -0.55 8.42 9.16 1nrvA1 LYS 482 HA -0.08 0.14 0.98 -0.75 4.32 4.61 1nrvA1 LYS 482 HB2 0.18 -0.01 0.03 -0.04 1.87 2.03 1nrvA1 LYS 482 HB3 -0.26 0.02 0.02 -0.04 1.79 1.53 1nrvA1 LYS 482 HG2 0.04 0.01 -0.37 -0.04 1.46 1.10 1nrvA1 LYS 482 HG3 0.08 0.00 -0.08 -0.04 1.46 1.42 1nrvA1 LYS 482 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 1nrvA1 LYS 482 HD3 -0.04 0.16 -0.05 -0.04 1.68 1.71 1nrvA1 LYS 482 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.77 1nrvA1 LYS 482 HE3 0.03 0.00 -0.06 -0.04 2.99 2.91 1nrvA1 ASN 483 H -0.23 0.20 0.21 -0.55 8.53 8.16 1nrvA1 ASN 483 HA 0.03 0.40 1.17 -0.75 4.76 5.60 1nrvA1 ASN 483 HB2 -0.05 -0.03 0.09 -0.04 2.88 2.85 1nrvA1 ASN 483 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 1nrvA1 ASN 483 HD21 0.70 0.00 -0.17 -0.04 7.03 7.52 1nrvA1 ASN 483 HD22 0.11 0.02 -0.08 -0.04 7.74 7.75 1nrvA1 PHE 484 H 0.18 0.71 0.37 -0.55 8.34 9.05 1nrvA1 PHE 484 HA 0.00 0.16 0.98 -0.75 4.62 5.00 1nrvA1 PHE 484 HB2 -0.06 -0.07 0.13 -0.04 3.15 3.11 1nrvA1 PHE 484 HB3 -0.05 0.06 0.03 -0.04 3.06 3.06 1nrvA1 PHE 484 HD2 -0.05 0.07 -0.10 -0.04 7.28 7.15 1nrvA1 PHE 484 HE2 -0.05 0.04 -0.13 -0.04 7.38 7.20 1nrvA1 PHE 484 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 1nrvA1 GLN 485 H 0.09 0.18 0.19 -0.55 8.47 8.39 1nrvA1 GLN 485 HA 0.12 0.15 0.81 -0.75 4.36 4.68 1nrvA1 GLN 485 HB2 0.07 -0.01 0.16 -0.04 2.15 2.34 1nrvA1 GLN 485 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 1nrvA1 GLN 485 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 1nrvA1 GLN 485 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.31 1nrvA1 GLN 485 HE21 -0.01 0.03 0.04 -0.04 6.97 6.99 1nrvA1 GLN 485 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1nrvA1 ILE 486 H 0.18 0.76 0.33 -0.55 8.25 8.97 1nrvA1 ILE 486 HA 0.19 0.17 0.66 -0.75 4.18 4.45 1nrvA1 ILE 486 HB 0.33 -0.09 0.08 -0.04 1.89 2.17 1nrvA1 ILE 486 HG12 0.09 -0.02 -0.21 -0.04 1.49 1.30 1nrvA1 ILE 486 HG13 0.13 0.06 -0.27 -0.04 1.21 1.10 1nrvA1 ILE 486 HG23 0.31 -0.02 -0.23 -0.04 0.93 0.95 1nrvA1 ILE 486 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1nrvA1 LEU 487 H 0.18 0.58 0.32 -0.55 8.37 8.90 1nrvA1 LEU 487 HA 0.16 0.17 0.99 -0.75 4.35 4.91 1nrvA1 LEU 487 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 1nrvA1 LEU 487 HB3 0.05 0.10 0.08 -0.04 1.64 1.83 1nrvA1 LEU 487 HG 0.10 -0.03 -0.28 -0.04 1.64 1.38 1nrvA1 LEU 487 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1nrvA1 LEU 487 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1nrvA1 PRO 488 HA -0.47 0.35 0.75 -0.51 4.44 4.56 1nrvA1 PRO 488 HB2 -0.24 -0.02 0.01 -0.04 2.28 1.99 1nrvA1 PRO 488 HB3 -0.32 0.08 0.06 -0.04 2.02 1.81 1nrvA1 PRO 488 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.95 1nrvA1 PRO 488 HG3 0.00 0.02 0.00 -0.04 2.03 2.01 1nrvA1 PRO 488 HD2 0.04 -0.00 0.21 -0.04 3.68 3.89 1nrvA1 PRO 488 HD3 0.13 0.29 0.18 -0.04 3.65 4.21 1nrvA1 CYS 489 H -0.26 0.42 0.23 -0.55 8.50 8.34 1nrvA1 CYS 489 HA -0.06 0.08 0.23 -0.75 4.58 4.08 1nrvA1 CYS 489 HB2 -0.01 0.23 -0.00 -0.04 2.97 3.14 1nrvA1 CYS 489 HB3 0.00 -0.03 -0.12 -0.04 2.97 2.78 1nrvA1 THR 495 HA -0.27 -0.11 -0.70 -0.75 4.39 2.56 1nrvA1 THR 495 HB -0.20 -0.01 0.01 -0.04 4.32 4.08 1nrvA1 THR 495 HG23 -0.38 -0.03 -0.27 -0.04 1.22 0.50 1nrvA1 PHE 496 H -0.16 0.84 0.48 -0.55 8.34 8.94 1nrvA1 PHE 496 HA 0.00 0.23 0.99 -0.75 4.62 5.09 1nrvA1 PHE 496 HB2 -0.07 -0.00 0.07 -0.04 3.15 3.10 1nrvA1 PHE 496 HB3 0.00 -0.09 0.13 -0.04 3.06 3.06 1nrvA1 PHE 496 HD2 -0.00 -0.02 -0.22 -0.04 7.28 7.00 1nrvA1 PHE 496 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.19 1nrvA1 PHE 496 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.17 1nrvA1 PHE 497 H 0.48 0.65 0.34 -0.55 8.34 9.26 1nrvA1 PHE 497 HA 0.17 0.42 1.02 -0.75 4.62 5.46 1nrvA1 PHE 497 HB2 0.20 -0.10 -0.14 -0.04 3.15 3.06 1nrvA1 PHE 497 HB3 0.19 -0.04 -0.15 -0.04 3.06 3.02 1nrvA1 PHE 497 HD2 0.21 0.03 -0.35 -0.04 7.28 7.13 1nrvA1 PHE 497 HE2 0.15 0.22 -0.07 -0.04 7.38 7.64 1nrvA1 PHE 497 HZ 0.15 0.01 -0.08 -0.04 7.32 7.36 1nrvA1 SER 498 H 0.27 0.49 0.28 -0.55 8.46 8.95 1nrvA1 SER 498 HA 0.33 0.14 0.69 -0.75 4.49 4.89 1nrvA1 SER 498 HB2 0.10 0.24 -0.09 -0.04 3.95 4.16 1nrvA1 SER 498 HB3 0.10 0.06 -0.05 -0.04 3.93 4.01 1nrvA1 LEU 499 H 0.21 0.22 0.17 -0.55 8.37 8.42 1nrvA1 LEU 499 HA 0.13 0.49 1.09 -0.75 4.35 5.31 1nrvA1 LEU 499 HB2 0.08 0.02 0.08 -0.04 1.64 1.78 1nrvA1 LEU 499 HB3 0.06 -0.01 -0.14 -0.04 1.64 1.51 1nrvA1 LEU 499 HG 0.02 -0.05 -0.00 -0.04 1.64 1.57 1nrvA1 LEU 499 HD13 -0.23 0.01 -0.19 -0.04 0.93 0.49 1nrvA1 LEU 499 HD23 -0.54 0.01 -0.09 -0.04 0.89 0.23 1nrvA1 ASP 500 H 0.12 0.00 -0.04 -0.55 8.40 7.93 1nrvA1 ASP 500 HA 0.09 0.32 0.85 -0.75 4.63 5.13 1nrvA1 ASP 500 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 1nrvA1 ASP 500 HB3 0.09 0.07 -0.04 -0.04 2.70 2.79 1nrvA1 ASP 501 H 0.07 0.22 -0.19 -0.55 8.40 7.96 1nrvA1 ASP 501 HA 0.05 0.08 0.25 -0.75 4.63 4.26 1nrvA1 ASP 501 HB2 0.03 0.13 -0.15 -0.04 2.71 2.67 1nrvA1 ASP 501 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 1nrvA1 GLY 502 H 0.05 -0.06 -0.32 -0.55 8.43 7.56 1nrvA1 GLY 502 HA2 0.00 0.03 0.10 -0.51 4.01 3.63 1nrvA1 GLY 502 HA3 -0.00 0.18 0.40 -0.51 4.01 4.07 1nrvA1 ASN 503 H 0.01 0.45 -0.40 -0.55 8.53 8.04 1nrvA1 ASN 503 HA -0.03 0.08 0.36 -0.75 4.76 4.41 1nrvA1 ASN 503 HB2 0.01 0.16 0.11 -0.04 2.88 3.12 1nrvA1 ASN 503 HB3 0.02 -0.08 0.01 -0.04 2.79 2.69 1nrvA1 ASN 503 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1nrvA1 ASN 503 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 1nrvA1 THR 504 H -0.01 -0.01 -0.33 -0.55 8.28 7.38 1nrvA1 THR 504 HA -0.26 0.20 0.77 -0.75 4.39 4.34 1nrvA1 THR 504 HB 0.09 -0.13 0.06 -0.04 4.32 4.30 1nrvA1 THR 504 HG23 -0.56 0.03 -0.06 -0.04 1.22 0.59 1nrvA1 LYS 505 H -0.48 0.21 0.07 -0.55 8.42 7.66 1nrvA1 LYS 505 HA -0.16 0.30 1.01 -0.75 4.32 4.72 1nrvA1 LYS 505 HB2 -0.39 -0.01 -0.01 -0.04 1.87 1.42 1nrvA1 LYS 505 HB3 -0.22 0.01 -0.02 -0.04 1.79 1.53 1nrvA1 LYS 505 HG2 -0.07 -0.06 -0.24 -0.04 1.46 1.04 1nrvA1 LYS 505 HG3 -0.17 0.12 -0.24 -0.04 1.46 1.13 1nrvA1 LYS 505 HD2 -0.23 -0.01 -0.07 -0.04 1.69 1.34 1nrvA1 LYS 505 HD3 -0.13 0.01 -0.08 -0.04 1.68 1.44 1nrvA1 LYS 505 HE2 -0.02 -0.07 -0.08 -0.04 2.99 2.78 1nrvA1 LYS 505 HE3 -0.07 0.16 -0.02 -0.04 2.99 3.01 1nrvA1 PHE 506 H 0.17 0.46 0.35 -0.55 8.34 8.77 1nrvA1 PHE 506 HA 0.02 0.15 0.81 -0.75 4.62 4.85 1nrvA1 PHE 506 HB2 0.14 0.01 -0.02 -0.04 3.15 3.24 1nrvA1 PHE 506 HB3 0.07 -0.13 0.04 -0.04 3.06 3.00 1nrvA1 PHE 506 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.08 1nrvA1 PHE 506 HE2 -0.28 -0.01 -0.12 -0.04 7.38 6.92 1nrvA1 PHE 506 HZ -1.37 0.01 -0.11 -0.04 7.32 5.81 1nrvA1 SER 507 H 0.30 0.12 0.19 -0.55 8.46 8.52 1nrvA1 SER 507 HA 0.52 0.27 0.72 -0.75 4.49 5.25 1nrvA1 SER 507 HB2 0.21 0.08 0.12 -0.04 3.95 4.31 1nrvA1 SER 507 HB3 0.34 0.04 0.12 -0.04 3.93 4.39 1nrvA1 ASP 508 H 0.23 0.08 0.06 -0.55 8.40 8.22 1nrvA1 ASP 508 HA -0.04 0.26 0.48 -0.75 4.63 4.58 1nrvA1 ASP 508 HB2 -0.02 -0.05 0.15 -0.04 2.71 2.76 1nrvA1 ASP 508 HB3 0.09 0.27 -0.13 -0.04 2.70 2.88 1nrvA1 LEU 509 H -0.34 0.26 0.10 -0.55 8.37 7.84 1nrvA1 LEU 509 HA -0.28 0.11 0.36 -0.75 4.35 3.79 1nrvA1 LEU 509 HB2 -0.34 -0.01 0.06 -0.04 1.64 1.31 1nrvA1 LEU 509 HB3 -0.24 0.05 -0.03 -0.04 1.64 1.37 1nrvA1 LEU 509 HG -1.17 0.03 -0.00 -0.04 1.64 0.46 1nrvA1 LEU 509 HD13 -1.68 0.02 -0.09 -0.04 0.93 -0.86 1nrvA1 LEU 509 HD23 -0.55 0.01 -0.11 -0.04 0.89 0.20 1nrvA1 ILE 510 H 0.04 0.11 -0.18 -0.55 8.25 7.68 1nrvA1 ILE 510 HA 0.30 0.12 0.40 -0.75 4.18 4.25 1nrvA1 ILE 510 HB 0.09 -0.02 0.02 -0.04 1.89 1.93 1nrvA1 ILE 510 HG12 0.33 0.04 -0.01 -0.04 1.49 1.80 1nrvA1 ILE 510 HG13 0.16 -0.11 -0.02 -0.04 1.21 1.20 1nrvA1 ILE 510 HG23 0.14 0.03 -0.12 -0.04 0.93 0.94 1nrvA1 ILE 510 HD13 0.03 0.05 -0.10 -0.04 0.88 0.83 1nrvA1 GLN 511 H 0.04 0.07 -0.26 -0.55 8.47 7.77 1nrvA1 GLN 511 HA 0.05 0.12 0.40 -0.75 4.36 4.18 1nrvA1 GLN 511 HB2 0.12 0.00 0.10 -0.04 2.15 2.34 1nrvA1 GLN 511 HB3 0.18 -0.03 0.14 -0.04 2.02 2.26 1nrvA1 GLN 511 HG2 0.38 0.06 -0.13 -0.04 2.40 2.67 1nrvA1 GLN 511 HG3 0.15 0.05 0.05 -0.04 2.39 2.61 1nrvA1 GLN 511 HE21 0.05 0.04 0.04 -0.04 6.97 7.06 1nrvA1 GLN 511 HE22 0.10 0.04 0.02 -0.04 7.69 7.81 1nrvA1 LEU 512 H -0.18 0.29 -0.24 -0.55 8.37 7.69 1nrvA1 LEU 512 HA -1.58 0.06 0.34 -0.75 4.35 2.42 1nrvA1 LEU 512 HB2 -0.34 -0.00 -0.01 -0.04 1.64 1.24 1nrvA1 LEU 512 HB3 -0.31 0.07 0.09 -0.04 1.64 1.45 1nrvA1 LEU 512 HG -0.39 -0.00 -0.08 -0.04 1.64 1.13 1nrvA1 LEU 512 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.75 1nrvA1 LEU 512 HD23 -0.20 0.01 -0.36 -0.04 0.89 0.30 1nrvA1 VAL 513 H -0.34 0.62 -0.08 -0.55 8.24 7.89 1nrvA1 VAL 513 HA -0.38 0.04 0.36 -0.75 4.13 3.40 1nrvA1 VAL 513 HB -0.54 0.03 0.09 -0.04 2.12 1.65 1nrvA1 VAL 513 HG13 -0.76 0.00 -0.18 -0.04 0.97 -0.01 1nrvA1 VAL 513 HG23 -1.39 0.01 -0.04 -0.04 0.95 -0.51 1nrvA1 ASP 514 H -0.11 0.53 -0.18 -0.55 8.40 8.09 1nrvA1 ASP 514 HA -0.04 0.03 0.36 -0.75 4.63 4.22 1nrvA1 ASP 514 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 1nrvA1 ASP 514 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 1nrvA1 PHE 515 H -0.08 0.41 -0.36 -0.55 8.34 7.77 1nrvA1 PHE 515 HA -0.14 0.04 0.49 -0.75 4.62 4.26 1nrvA1 PHE 515 HB2 -0.04 0.00 0.09 -0.04 3.15 3.16 1nrvA1 PHE 515 HB3 -0.63 0.11 0.16 -0.04 3.06 2.66 1nrvA1 PHE 515 HD2 -0.79 0.02 -0.10 -0.04 7.28 6.37 1nrvA1 PHE 515 HE2 -0.24 -0.02 -0.09 -0.04 7.38 6.99 1nrvA1 PHE 515 HZ -0.10 -0.02 -0.06 -0.04 7.32 7.09 1nrvA1 TYR 516 H -0.14 0.52 0.02 -0.55 8.29 8.14 1nrvA1 TYR 516 HA -0.31 0.33 0.61 -0.75 4.56 4.44 1nrvA1 TYR 516 HB2 -0.33 0.02 0.10 -0.04 3.06 2.81 1nrvA1 TYR 516 HB3 -0.31 -0.03 0.13 -0.04 2.98 2.74 1nrvA1 TYR 516 HD2 -0.22 0.22 -0.04 -0.04 7.15 7.07 1nrvA1 TYR 516 HE2 -0.00 -0.12 -0.07 -0.04 6.85 6.61 1nrvA1 GLN 517 H -0.21 0.32 -0.52 -0.55 8.47 7.52 1nrvA1 GLN 517 HA -0.23 0.20 0.69 -0.75 4.36 4.27 1nrvA1 GLN 517 HB2 -0.11 0.08 0.07 -0.04 2.15 2.15 1nrvA1 GLN 517 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 1nrvA1 GLN 517 HG2 -0.22 0.09 -0.02 -0.04 2.40 2.21 1nrvA1 GLN 517 HG3 -0.23 0.34 -0.01 -0.04 2.39 2.45 1nrvA1 GLN 517 HE21 0.27 -0.10 -0.07 -0.04 6.97 7.03 1nrvA1 GLN 517 HE22 0.24 0.02 -0.14 -0.04 7.69 7.77 1nrvA1 LEU 518 H -0.29 0.30 -0.26 -0.55 8.37 7.57 1nrvA1 LEU 518 HA -0.16 0.18 0.91 -0.75 4.35 4.53 1nrvA1 LEU 518 HB2 -0.28 0.08 0.09 -0.04 1.64 1.48 1nrvA1 LEU 518 HB3 -0.16 -0.08 0.11 -0.04 1.64 1.46 1nrvA1 LEU 518 HG -0.12 0.14 -0.03 -0.04 1.64 1.59 1nrvA1 LEU 518 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.79 1nrvA1 LEU 518 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 1nrvA1 ASN 519 H -0.42 0.29 0.04 -0.55 8.53 7.89 1nrvA1 ASN 519 HA -0.24 0.10 0.84 -0.75 4.76 4.70 1nrvA1 ASN 519 HB2 -1.34 0.03 -0.02 -0.04 2.88 1.51 1nrvA1 ASN 519 HB3 -0.38 -0.11 -0.04 -0.04 2.79 2.22 1nrvA1 ASN 519 HD21 -0.46 -0.03 -0.08 -0.04 7.03 6.41 1nrvA1 ASN 519 HD22 -1.34 0.26 0.03 -0.04 7.74 6.65 1nrvA1 LYS 520 H -0.11 0.14 0.03 -0.55 8.42 7.92 1nrvA1 LYS 520 HA -0.07 0.12 0.13 -0.75 4.32 3.74 1nrvA1 LYS 520 HB2 -0.05 -0.09 0.06 -0.04 1.87 1.74 1nrvA1 LYS 520 HB3 -0.06 0.28 -0.26 -0.04 1.79 1.71 1nrvA1 LYS 520 HG2 -0.13 -0.13 -0.32 -0.04 1.46 0.83 1nrvA1 LYS 520 HG3 -0.10 -0.05 -0.09 -0.04 1.46 1.18 1nrvA1 LYS 520 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.47 1nrvA1 LYS 520 HD3 -0.11 0.20 -0.23 -0.04 1.68 1.50 1nrvA1 LYS 520 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.79 1nrvA1 LYS 520 HE3 -0.08 -0.06 -0.03 -0.04 2.99 2.78 1nrvA1 GLY 521 H 0.02 0.02 -0.10 -0.55 8.43 7.83 1nrvA1 GLY 521 HA2 0.15 0.02 0.24 -0.51 4.01 3.90 1nrvA1 GLY 521 HA3 0.37 0.02 0.41 -0.51 4.01 4.31 1nrvA1 VAL 522 H 0.10 0.06 0.14 -0.55 8.24 8.00 1nrvA1 VAL 522 HA 0.02 0.14 0.51 -0.75 4.13 4.05 1nrvA1 VAL 522 HB 0.07 0.02 0.11 -0.04 2.12 2.28 1nrvA1 VAL 522 HG13 0.07 -0.02 0.00 -0.04 0.97 0.98 1nrvA1 VAL 522 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.78 1nrvA1 LEU 523 H -0.14 0.41 -0.30 -0.55 8.37 7.79 1nrvA1 LEU 523 HA -0.34 0.05 0.43 -0.75 4.35 3.74 1nrvA1 LEU 523 HB2 -0.24 0.14 0.03 -0.04 1.64 1.53 1nrvA1 LEU 523 HB3 -0.37 -0.04 0.08 -0.04 1.64 1.27 1nrvA1 LEU 523 HG -0.61 -0.04 0.08 -0.04 1.64 1.03 1nrvA1 LEU 523 HD13 -0.53 0.00 0.01 -0.04 0.93 0.37 1nrvA1 LEU 523 HD23 -1.39 -0.03 -0.09 -0.04 0.89 -0.66 1nrvA1 PRO 524 HA -0.13 0.10 0.43 -0.51 4.44 4.33 1nrvA1 PRO 524 HB2 -0.24 -0.03 -0.04 -0.04 2.28 1.93 1nrvA1 PRO 524 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1nrvA1 PRO 524 HG2 -0.08 0.03 -0.07 -0.04 2.03 1.87 1nrvA1 PRO 524 HG3 0.09 0.03 -0.05 -0.04 2.03 2.05 1nrvA1 PRO 524 HD2 -0.09 0.08 0.15 -0.04 3.68 3.78 1nrvA1 PRO 524 HD3 0.22 0.13 0.11 -0.04 3.65 4.07 1nrvA1 CYS 525 H -0.22 0.26 -0.25 -0.55 8.50 7.73 1nrvA1 CYS 525 HA -0.24 0.07 0.40 -0.75 4.58 4.06 1nrvA1 CYS 525 HB2 -0.18 -0.03 0.08 -0.04 2.97 2.80 1nrvA1 CYS 525 HB3 -0.76 0.07 -0.20 -0.04 2.97 2.04 1nrvA1 LYS 526 H -0.14 0.06 0.02 -0.55 8.42 7.81 1nrvA1 LYS 526 HA -0.16 0.21 0.40 -0.75 4.32 4.02 1nrvA1 LYS 526 HB2 -0.12 -0.10 -0.07 -0.04 1.87 1.54 1nrvA1 LYS 526 HB3 -0.16 0.25 -0.15 -0.04 1.79 1.69 1nrvA1 LYS 526 HG2 -0.15 -0.03 -0.64 -0.04 1.46 0.59 1nrvA1 LYS 526 HG3 -0.12 -0.15 -0.21 -0.04 1.46 0.93 1nrvA1 LYS 526 HD2 -0.13 0.34 -0.23 -0.04 1.69 1.63 1nrvA1 LYS 526 HD3 -0.13 0.06 -0.38 -0.04 1.68 1.20 1nrvA1 LYS 526 HE2 -0.08 -0.09 -0.07 -0.04 2.99 2.71 1nrvA1 LYS 526 HE3 -0.09 0.01 -0.07 -0.04 2.99 2.80 1nrvA1 LEU 527 H -0.28 0.63 0.14 -0.55 8.37 8.32 1nrvA1 LEU 527 HA -0.43 0.06 0.48 -0.75 4.35 3.70 1nrvA1 LEU 527 HB2 -0.67 -0.01 -0.07 -0.04 1.64 0.85 1nrvA1 LEU 527 HB3 -2.23 -0.04 -0.12 -0.04 1.64 -0.80 1nrvA1 LEU 527 HG -0.40 0.11 -0.08 -0.04 1.64 1.24 1nrvA1 LEU 527 HD13 -0.67 -0.02 -0.09 -0.04 0.93 0.11 1nrvA1 LEU 527 HD23 -0.51 -0.00 -0.15 -0.04 0.89 0.18 1nrvA1 LYS 528 H 0.02 0.48 0.27 -0.55 8.42 8.63 1nrvA1 LYS 528 HA -0.12 0.19 0.87 -0.75 4.32 4.50 1nrvA1 LYS 528 HB2 -0.11 0.01 -0.01 -0.04 1.87 1.72 1nrvA1 LYS 528 HB3 -0.12 -0.01 0.15 -0.04 1.79 1.77 1nrvA1 LYS 528 HG2 -1.09 -0.03 -0.16 -0.04 1.46 0.14 1nrvA1 LYS 528 HG3 -0.34 -0.01 -0.01 -0.04 1.46 1.06 1nrvA1 LYS 528 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 1nrvA1 LYS 528 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.57 1nrvA1 LYS 528 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1nrvA1 LYS 528 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 1nrvA1 HIS 529 H 0.21 0.37 0.06 -0.55 8.41 8.50 1nrvA1 HIS 529 HA 0.17 0.15 0.96 -0.75 4.63 5.16 1nrvA1 HIS 529 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.21 1nrvA1 HIS 529 HB3 -0.08 0.06 -0.00 -0.04 3.20 3.14 1nrvA1 HIS 529 HD2 0.03 0.02 -0.08 -0.04 6.97 6.90 1nrvA1 HIS 529 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 1nrvA1 HIS 530 H 0.09 0.09 0.09 -0.55 8.41 8.14 1nrvA1 HIS 530 HA -0.86 0.22 0.67 -0.75 4.63 3.90 1nrvA1 HIS 530 HB2 -0.02 0.14 -0.02 -0.04 3.26 3.31 1nrvA1 HIS 530 HB3 -0.00 -0.11 -0.01 -0.04 3.20 3.04 1nrvA1 HIS 530 HD2 0.04 0.31 -0.42 -0.04 6.97 6.86 1nrvA1 HIS 530 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1nrvA1 CYS 531 H -0.12 0.57 0.35 -0.55 8.50 8.75 1nrvA1 CYS 531 HA -0.03 0.03 0.52 -0.75 4.58 4.34 1nrvA1 CYS 531 HB2 -0.10 -0.02 0.01 -0.04 2.97 2.81 1nrvA1 CYS 531 HB3 0.04 0.05 -0.12 -0.04 2.97 2.89 1nrvA1 ILE 532 H 0.02 0.09 0.14 -0.55 8.25 7.95 1nrvA1 ILE 532 HA 0.15 0.07 0.45 -0.75 4.18 4.10 1nrvA1 ILE 532 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1nrvA1 ILE 532 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 1nrvA1 ILE 532 HG13 -0.09 0.04 0.08 -0.04 1.21 1.20 1nrvA1 ILE 532 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.82 1nrvA1 ILE 532 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 1nrvA1 ARG 533 H -0.03 0.13 0.10 -0.55 8.46 8.12 1nrvA1 ARG 533 HA -0.24 0.12 0.22 -0.75 4.34 3.68 1nrvA1 ARG 533 HB2 -0.15 -0.04 0.10 -0.04 1.90 1.77 1nrvA1 ARG 533 HB3 -0.26 -0.02 0.06 -0.04 1.80 1.54 1nrvA1 ARG 533 HG2 -1.26 -0.06 -0.12 -0.04 1.67 0.20 1nrvA1 ARG 533 HG3 -0.40 0.18 0.04 -0.04 1.67 1.44 1nrvA1 ARG 533 HD2 -0.19 0.16 -0.06 -0.04 3.22 3.08 1nrvA1 ARG 533 HD3 -0.13 -0.12 0.03 -0.04 3.22 2.96