============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TRP 12 1.040 -19.419 -41.084 31.993 -99.200 -91.000 TRP6 12 1.020 -21.731 -40.662 32.337 -99.200 -91.000 PHE 34 1.000 0.336 -34.551 54.130 -99.200 -91.000 HIS 50 0.900 -23.785 -31.363 47.774 -99.200 -91.000 TRP 71 1.040 -18.723 -39.463 50.720 -99.200 -91.000 TRP6 71 1.020 -16.715 -38.840 51.775 -99.200 -91.000 PHE 77 1.000 -34.119 -33.987 43.655 -99.200 -91.000 HIS 82 0.900 -20.733 -39.742 35.779 -99.200 -91.000 PHE 95 1.000 -24.090 -47.512 52.078 -99.200 -91.000 TYR 105 0.840 -30.056 -36.894 52.956 -99.200 -91.000 TRP 106 1.040 -33.025 -37.806 56.996 -99.200 -91.000 TRP6 106 1.020 -31.084 -36.893 57.984 -99.200 -91.000 TYR 108 0.840 -29.615 -44.525 50.343 -99.200 -91.000 PHE 113 1.000 -22.400 -41.545 61.404 -99.200 -91.000 TRP 115 1.040 -17.627 -47.624 60.313 -99.200 -91.000 TRP6 115 1.020 -15.923 -47.150 58.750 -99.200 -91.000 TYR 134 0.840 -28.853 -40.759 62.102 -99.200 -91.000 PHE 160 1.000 -37.725 -35.136 64.926 -99.200 -91.000 PHE 173 1.000 -25.272 -45.578 65.524 -99.200 -91.000 PHE 174 1.000 -28.971 -42.561 66.867 -99.200 -91.000 TYR 196 0.840 -18.952 -20.615 64.327 -99.200 -91.000 PHE 206 1.000 -18.383 -34.405 67.800 -99.200 -91.000 PHE 220 1.000 -9.497 -18.391 45.880 -99.200 -91.000 TYR 224 0.840 -13.082 -16.378 42.003 -99.200 -91.000 TYR 252 0.840 -23.696 -8.643 45.687 -99.200 -91.000 PHE 288 1.000 -24.395 -6.988 39.687 -99.200 -91.000 HIS 317 0.900 -41.627 -12.768 47.797 -99.200 -91.000 HIS 332 0.900 -26.396 -27.795 52.631 -99.200 -91.000 PHE 333 1.000 -30.405 -27.873 55.122 -99.200 -91.000 TRP 347 1.040 -46.109 -29.116 41.587 -99.200 -91.000 TRP6 347 1.020 -43.880 -29.373 42.315 -99.200 -91.000 PHE 359 1.000 -48.700 -19.941 41.345 -99.200 -91.000 HIS 382 0.900 -19.441 -24.591 43.242 -99.200 -91.000 PHE 385 1.000 -7.626 -24.545 39.621 -99.200 -91.000 PHE 391 1.000 -14.280 -31.702 47.762 -99.200 -91.000 PHE 402 1.000 -6.916 -40.794 62.676 -99.200 -91.000 TYR 408 0.840 -7.048 -28.883 66.665 -99.200 -91.000 TYR 413 0.840 -10.186 -25.300 67.906 -99.200 -91.000 HIS 418 0.900 1.168 -23.129 58.674 -99.200 -91.000 HIS 427 0.900 -5.353 -25.773 44.401 -99.200 -91.000 TYR 445 0.840 8.979 -0.028 53.517 -99.200 -91.000 PHE 454 1.000 3.764 -13.778 51.639 -99.200 -91.000 HIS 458 0.900 -9.366 -11.998 62.912 -99.200 -91.000 TYR 459 0.840 -5.800 -8.360 53.312 -99.200 -91.000 TYR 461 0.840 -6.686 -12.797 52.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n58C1 SER 6 HA 0.06 0.01 0.18 -0.75 4.49 3.98 3n58C1 SER 6 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 3n58C1 SER 6 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 3n58C1 MET 7 H -0.07 0.45 0.17 -0.55 8.47 8.47 3n58C1 MET 7 HA -0.90 0.07 0.52 -0.75 4.52 3.46 3n58C1 MET 7 HB2 -0.33 0.03 0.15 -0.04 2.15 1.96 3n58C1 MET 7 HB3 -0.18 -0.01 -0.22 -0.04 2.03 1.58 3n58C1 MET 7 HG2 -0.28 -0.00 -0.28 -0.04 2.63 2.02 3n58C1 MET 7 HG3 -0.22 -0.03 -0.04 -0.04 2.56 2.23 3n58C1 MET 7 HE3 -0.09 0.03 -0.10 -0.04 2.10 1.90 3n58C1 VAL 8 H -0.68 0.71 0.33 -0.55 8.24 8.05 3n58C1 VAL 8 HA -0.12 0.20 0.72 -0.75 4.13 4.18 3n58C1 VAL 8 HB -0.36 -0.14 0.18 -0.04 2.12 1.76 3n58C1 VAL 8 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.71 3n58C1 VAL 8 HG23 0.14 0.03 -0.16 -0.04 0.95 0.92 3n58C1 VAL 9 H -0.10 0.26 0.01 -0.55 8.24 7.85 3n58C1 VAL 9 HA -0.10 0.27 0.69 -0.75 4.13 4.23 3n58C1 VAL 9 HB -0.08 -0.13 0.02 -0.04 2.12 1.89 3n58C1 VAL 9 HG13 -0.17 0.05 -0.32 -0.04 0.97 0.49 3n58C1 VAL 9 HG23 -0.07 -0.01 -0.27 -0.04 0.95 0.56 3n58C1 LYS 10 H -0.02 0.12 0.15 -0.55 8.42 8.12 3n58C1 LYS 10 HA 0.02 0.14 0.44 -0.75 4.32 4.16 3n58C1 LYS 10 HB2 0.03 -0.06 0.16 -0.04 1.87 1.96 3n58C1 LYS 10 HB3 0.02 -0.08 0.16 -0.04 1.79 1.85 3n58C1 LYS 10 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 3n58C1 LYS 10 HG3 0.04 0.02 -0.25 -0.04 1.46 1.24 3n58C1 LYS 10 HD2 0.04 0.04 0.12 -0.04 1.69 1.85 3n58C1 LYS 10 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 3n58C1 LYS 10 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 3n58C1 LYS 10 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 3n58C1 ASP 11 H -0.00 0.08 -0.24 -0.55 8.40 7.69 3n58C1 ASP 11 HA 0.01 0.18 0.67 -0.75 4.63 4.74 3n58C1 ASP 11 HB2 0.04 0.20 -0.32 -0.04 2.71 2.59 3n58C1 ASP 11 HB3 0.05 -0.08 0.00 -0.04 2.70 2.63 3n58C1 ILE 12 H -0.00 0.31 0.09 -0.55 8.25 8.09 3n58C1 ILE 12 HA -0.02 0.07 0.37 -0.75 4.18 3.84 3n58C1 ILE 12 HB -0.03 0.05 0.05 -0.04 1.89 1.92 3n58C1 ILE 12 HG12 -0.03 0.10 -0.02 -0.04 1.49 1.50 3n58C1 ILE 12 HG13 -0.02 -0.06 0.05 -0.04 1.21 1.14 3n58C1 ILE 12 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.85 3n58C1 ILE 12 HD13 -0.05 0.00 0.00 -0.04 0.88 0.79 3n58C1 SER 13 H 0.02 0.08 -0.35 -0.55 8.46 7.66 3n58C1 SER 13 HA 0.03 0.17 0.46 -0.75 4.49 4.39 3n58C1 SER 13 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3n58C1 SER 13 HB3 0.02 0.03 0.06 -0.04 3.93 4.01 3n58C1 LEU 14 H 0.06 0.40 -0.49 -0.55 8.37 7.78 3n58C1 LEU 14 HA 0.20 0.14 0.55 -0.75 4.35 4.49 3n58C1 LEU 14 HB2 0.07 0.12 -0.01 -0.04 1.64 1.77 3n58C1 LEU 14 HB3 0.19 -0.12 0.11 -0.04 1.64 1.78 3n58C1 LEU 14 HG 0.11 -0.00 -0.06 -0.04 1.64 1.65 3n58C1 LEU 14 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.91 3n58C1 LEU 14 HD23 0.30 0.02 -0.07 -0.04 0.89 1.10 3n58C1 ALA 15 H 0.04 0.42 -0.50 -0.55 8.40 7.81 3n58C1 ALA 15 HA -0.01 -0.01 0.15 -0.75 4.34 3.72 3n58C1 ALA 15 HB3 -0.00 0.07 -0.03 -0.04 1.41 1.40 3n58C1 ASP 16 H 0.08 0.22 -0.21 -0.55 8.40 7.95 3n58C1 ASP 16 HA 0.06 0.11 0.34 -0.75 4.63 4.38 3n58C1 ASP 16 HB2 0.09 0.02 0.09 -0.04 2.71 2.86 3n58C1 ASP 16 HB3 0.07 0.03 -0.03 -0.04 2.70 2.74 3n58C1 TRP 17 H 0.28 0.15 -0.20 -0.55 7.97 7.65 3n58C1 TRP 17 HA 0.00 0.06 0.45 -0.75 4.62 4.39 3n58C1 TRP 17 HB2 -0.03 0.03 0.10 -0.04 3.23 3.29 3n58C1 TRP 17 HB3 -0.00 0.09 0.15 -0.04 3.23 3.43 3n58C1 TRP 17 HD1 -0.01 -0.04 0.05 -0.04 7.22 7.17 3n58C1 TRP 17 HE1 -0.12 0.02 -0.03 -0.04 10.20 10.02 3n58C1 TRP 17 HE3 -0.11 0.01 0.03 -0.04 7.59 7.48 3n58C1 TRP 17 HZ2 -0.30 0.04 -0.02 -0.04 7.44 7.12 3n58C1 TRP 17 HZ3 -0.13 0.00 -0.00 -0.04 7.13 6.96 3n58C1 TRP 17 HH2 -0.20 0.05 -0.00 -0.04 7.19 6.99 3n58C1 GLY 18 H 0.06 0.54 -0.09 -0.55 8.43 8.40 3n58C1 GLY 18 HA2 -0.14 -0.14 0.24 -0.51 4.01 3.46 3n58C1 GLY 18 HA3 -0.12 0.28 0.26 -0.51 4.01 3.92 3n58C1 ARG 19 H 0.04 0.54 -0.24 -0.55 8.46 8.25 3n58C1 ARG 19 HA -0.02 0.00 0.30 -0.75 4.34 3.87 3n58C1 ARG 19 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 3n58C1 ARG 19 HB3 0.04 0.11 0.17 -0.04 1.80 2.07 3n58C1 ARG 19 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 3n58C1 ARG 19 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.39 3n58C1 ARG 19 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 3n58C1 ARG 19 HD3 -0.01 -0.11 0.07 -0.04 3.22 3.13 3n58C1 LYS 20 H 0.11 0.56 -0.03 -0.55 8.42 8.51 3n58C1 LYS 20 HA 0.06 0.04 0.51 -0.75 4.32 4.18 3n58C1 LYS 20 HB2 0.22 0.10 0.22 -0.04 1.87 2.36 3n58C1 LYS 20 HB3 0.12 -0.04 0.03 -0.04 1.79 1.86 3n58C1 LYS 20 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 3n58C1 LYS 20 HG3 0.09 0.13 0.08 -0.04 1.46 1.72 3n58C1 LYS 20 HD2 0.14 -0.05 -0.02 -0.04 1.69 1.72 3n58C1 LYS 20 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.69 3n58C1 LYS 20 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 3n58C1 LYS 20 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.92 3n58C1 GLU 21 H 0.13 0.55 -0.08 -0.55 8.60 8.65 3n58C1 GLU 21 HA 0.10 0.03 0.47 -0.75 4.29 4.13 3n58C1 GLU 21 HB2 0.02 0.11 0.11 -0.04 2.09 2.30 3n58C1 GLU 21 HB3 0.06 -0.11 0.05 -0.04 1.99 1.95 3n58C1 GLU 21 HG2 0.23 0.00 0.02 -0.04 2.34 2.56 3n58C1 GLU 21 HG3 0.36 0.13 0.03 -0.04 2.34 2.81 3n58C1 LEU 22 H 0.00 0.52 -0.29 -0.55 8.37 8.05 3n58C1 LEU 22 HA -0.02 -0.07 0.53 -0.75 4.35 4.04 3n58C1 LEU 22 HB2 -0.03 0.18 0.17 -0.04 1.64 1.92 3n58C1 LEU 22 HB3 -0.03 0.00 -0.06 -0.04 1.64 1.51 3n58C1 LEU 22 HG -0.08 -0.12 0.00 -0.04 1.64 1.40 3n58C1 LEU 22 HD13 -0.09 0.04 -0.18 -0.04 0.93 0.65 3n58C1 LEU 22 HD23 -0.08 -0.03 -0.11 -0.04 0.89 0.63 3n58C1 ASP 23 H 0.02 0.51 -0.11 -0.55 8.40 8.28 3n58C1 ASP 23 HA 0.01 0.03 0.45 -0.75 4.63 4.37 3n58C1 ASP 23 HB2 0.03 0.21 0.22 -0.04 2.71 3.12 3n58C1 ASP 23 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 3n58C1 ILE 24 H 0.04 0.35 -0.28 -0.55 8.25 7.81 3n58C1 ILE 24 HA 0.03 0.08 0.48 -0.75 4.18 4.02 3n58C1 ILE 24 HB 0.05 0.10 0.19 -0.04 1.89 2.19 3n58C1 ILE 24 HG12 0.04 -0.00 0.00 -0.04 1.49 1.49 3n58C1 ILE 24 HG13 0.05 0.15 0.05 -0.04 1.21 1.41 3n58C1 ILE 24 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.81 3n58C1 ILE 24 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 3n58C1 ALA 25 H 0.03 0.62 0.02 -0.55 8.40 8.52 3n58C1 ALA 25 HA 0.04 -0.05 0.29 -0.75 4.34 3.86 3n58C1 ALA 25 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3n58C1 GLU 26 H 0.02 0.53 -0.41 -0.55 8.60 8.19 3n58C1 GLU 26 HA 0.02 -0.03 0.34 -0.75 4.29 3.87 3n58C1 GLU 26 HB2 0.01 0.17 0.06 -0.04 2.09 2.29 3n58C1 GLU 26 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 3n58C1 GLU 26 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 3n58C1 GLU 26 HG3 -0.00 0.09 0.05 -0.04 2.34 2.44 3n58C1 THR 27 H 0.03 0.42 -0.26 -0.55 8.28 7.92 3n58C1 THR 27 HA 0.03 0.07 0.53 -0.75 4.39 4.27 3n58C1 THR 27 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 3n58C1 THR 27 HG23 0.02 0.04 0.07 -0.04 1.22 1.31 3n58C1 GLU 28 H 0.06 0.31 -0.48 -0.55 8.60 7.94 3n58C1 GLU 28 HA 0.15 0.18 0.79 -0.75 4.29 4.65 3n58C1 GLU 28 HB2 0.08 0.11 0.09 -0.04 2.09 2.33 3n58C1 GLU 28 HB3 0.16 -0.25 0.08 -0.04 1.99 1.93 3n58C1 GLU 28 HG2 0.06 0.11 -0.11 -0.04 2.34 2.36 3n58C1 GLU 28 HG3 0.07 -0.11 -0.00 -0.04 2.34 2.25 3n58C1 MET 29 H 0.05 0.39 -0.42 -0.55 8.47 7.94 3n58C1 MET 29 HA 0.02 0.16 0.96 -0.75 4.52 4.91 3n58C1 MET 29 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 3n58C1 MET 29 HB3 0.04 -0.18 0.10 -0.04 2.03 1.95 3n58C1 MET 29 HG2 0.04 0.10 -0.37 -0.04 2.63 2.36 3n58C1 MET 29 HG3 0.05 0.39 -0.22 -0.04 2.56 2.74 3n58C1 MET 29 HE3 0.12 -0.01 -0.13 -0.04 2.10 2.04 3n58C1 PRO 30 HA -0.05 0.12 0.31 -0.51 4.44 4.30 3n58C1 PRO 30 HB2 -0.16 0.16 0.02 -0.04 2.28 2.26 3n58C1 PRO 30 HB3 -0.03 0.07 0.08 -0.04 2.02 2.09 3n58C1 PRO 30 HG2 -0.52 -0.00 -0.02 -0.04 2.03 1.45 3n58C1 PRO 30 HG3 0.06 0.06 0.06 -0.04 2.03 2.16 3n58C1 PRO 30 HD2 -0.04 0.10 0.10 -0.04 3.68 3.80 3n58C1 PRO 30 HD3 0.12 0.21 -0.35 -0.04 3.65 3.58 3n58C1 GLY 31 H -0.28 0.10 -0.33 -0.55 8.43 7.38 3n58C1 GLY 31 HA2 -0.22 0.14 0.40 -0.51 4.01 3.82 3n58C1 GLY 31 HA3 -0.07 0.07 0.22 -0.51 4.01 3.71 3n58C1 LEU 32 H 0.02 0.12 -0.11 -0.55 8.37 7.85 3n58C1 LEU 32 HA 0.05 0.07 0.41 -0.75 4.35 4.12 3n58C1 LEU 32 HB2 0.03 0.11 0.06 -0.04 1.64 1.79 3n58C1 LEU 32 HB3 0.02 0.08 -0.05 -0.04 1.64 1.66 3n58C1 LEU 32 HG 0.10 -0.07 0.00 -0.04 1.64 1.62 3n58C1 LEU 32 HD13 0.13 0.01 -0.21 -0.04 0.93 0.82 3n58C1 LEU 32 HD23 0.09 -0.01 -0.22 -0.04 0.89 0.70 3n58C1 MET 33 H -0.02 0.38 -0.21 -0.55 8.47 8.08 3n58C1 MET 33 HA -0.00 0.06 0.38 -0.75 4.52 4.21 3n58C1 MET 33 HB2 -0.02 0.05 0.04 -0.04 2.15 2.18 3n58C1 MET 33 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 3n58C1 MET 33 HG2 -0.00 0.23 0.10 -0.04 2.63 2.92 3n58C1 MET 33 HG3 -0.00 0.12 -0.00 -0.04 2.56 2.64 3n58C1 MET 33 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 3n58C1 ALA 34 H -0.04 0.41 -0.36 -0.55 8.40 7.87 3n58C1 ALA 34 HA -0.04 0.05 0.54 -0.75 4.34 4.14 3n58C1 ALA 34 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 3n58C1 ALA 35 H 0.03 0.32 -0.34 -0.55 8.40 7.86 3n58C1 ALA 35 HA 0.14 0.02 0.45 -0.75 4.34 4.19 3n58C1 ALA 35 HB3 0.16 0.04 0.07 -0.04 1.41 1.64 3n58C1 ARG 36 H 0.03 0.36 -0.18 -0.55 8.46 8.12 3n58C1 ARG 36 HA 0.06 0.10 0.46 -0.75 4.34 4.20 3n58C1 ARG 36 HB2 0.01 0.12 0.15 -0.04 1.90 2.13 3n58C1 ARG 36 HB3 0.01 -0.00 0.02 -0.04 1.80 1.78 3n58C1 ARG 36 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 3n58C1 ARG 36 HG3 0.02 0.12 0.06 -0.04 1.67 1.82 3n58C1 ARG 36 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3n58C1 ARG 36 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 3n58C1 GLU 37 H -0.01 0.35 -0.27 -0.55 8.60 8.12 3n58C1 GLU 37 HA -0.02 0.04 0.41 -0.75 4.29 3.96 3n58C1 GLU 37 HB2 -0.04 0.08 0.21 -0.04 2.09 2.30 3n58C1 GLU 37 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.85 3n58C1 GLU 37 HG2 -0.02 0.05 0.05 -0.04 2.34 2.38 3n58C1 GLU 37 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 3n58C1 GLU 38 H -0.13 0.47 -0.09 -0.55 8.60 8.31 3n58C1 GLU 38 HA -0.22 0.05 0.37 -0.75 4.29 3.73 3n58C1 GLU 38 HB2 -0.31 -0.01 0.10 -0.04 2.09 1.83 3n58C1 GLU 38 HB3 -0.62 0.01 0.14 -0.04 1.99 1.48 3n58C1 GLU 38 HG2 -1.61 0.03 -0.23 -0.04 2.34 0.49 3n58C1 GLU 38 HG3 -0.46 -0.02 0.05 -0.04 2.34 1.87 3n58C1 PHE 39 H -0.01 0.49 -0.20 -0.55 8.34 8.08 3n58C1 PHE 39 HA 0.01 0.14 0.79 -0.75 4.62 4.81 3n58C1 PHE 39 HB2 0.00 0.16 0.04 -0.04 3.15 3.31 3n58C1 PHE 39 HB3 0.01 -0.02 0.14 -0.04 3.06 3.15 3n58C1 PHE 39 HD2 0.01 0.07 0.00 -0.04 7.28 7.32 3n58C1 PHE 39 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 3n58C1 PHE 39 HZ 0.03 -0.05 -0.05 -0.04 7.32 7.21 3n58C1 GLY 40 H 0.04 0.32 -0.21 -0.55 8.43 8.04 3n58C1 GLY 40 HA2 0.06 0.19 0.37 -0.51 4.01 4.12 3n58C1 GLY 40 HA3 0.03 0.08 0.36 -0.51 4.01 3.98 3n58C1 LYS 41 H 0.03 0.12 -0.07 -0.55 8.42 7.94 3n58C1 LYS 41 HA 0.02 0.11 0.44 -0.75 4.32 4.14 3n58C1 SER 42 H 0.06 0.01 -0.25 -0.55 8.46 7.74 3n58C1 SER 42 HA 0.06 0.03 0.40 -0.75 4.49 4.22 3n58C1 SER 42 HB2 0.09 -0.05 0.08 -0.04 3.95 4.03 3n58C1 SER 42 HB3 0.17 -0.01 0.09 -0.04 3.93 4.14 3n58C1 GLN 43 H 0.09 0.36 -0.33 -0.55 8.47 8.04 3n58C1 GLN 43 HA 0.05 0.11 0.32 -0.75 4.36 4.08 3n58C1 GLN 43 HB2 0.04 0.09 -0.22 -0.04 2.15 2.02 3n58C1 GLN 43 HB3 0.03 -0.15 0.14 -0.04 2.02 2.00 3n58C1 GLN 43 HG2 0.04 0.42 -0.02 -0.04 2.40 2.80 3n58C1 GLN 43 HG3 0.03 -0.03 -0.09 -0.04 2.39 2.25 3n58C1 GLN 43 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.78 3n58C1 GLN 43 HE22 0.02 0.27 -0.04 -0.04 7.69 7.90 3n58C1 PRO 44 HA 0.08 0.12 0.42 -0.51 4.44 4.54 3n58C1 PRO 44 HB2 -0.06 -0.03 -0.02 -0.04 2.28 2.13 3n58C1 PRO 44 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 3n58C1 PRO 44 HG2 -0.10 0.00 0.06 -0.04 2.03 1.95 3n58C1 PRO 44 HG3 -0.19 -0.07 0.04 -0.04 2.03 1.78 3n58C1 PRO 44 HD2 0.09 0.26 0.28 -0.04 3.68 4.27 3n58C1 PRO 44 HD3 0.15 -0.03 -0.09 -0.04 3.65 3.64 3n58C1 LEU 45 H -0.02 0.62 -0.23 -0.55 8.37 8.19 3n58C1 LEU 45 HA -0.25 0.19 0.69 -0.75 4.35 4.22 3n58C1 LEU 45 HB2 -0.12 0.06 -0.34 -0.04 1.64 1.20 3n58C1 LEU 45 HB3 -0.30 -0.12 -0.04 -0.04 1.64 1.13 3n58C1 LEU 45 HG -0.11 -0.01 -0.21 -0.04 1.64 1.28 3n58C1 LEU 45 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.65 3n58C1 LEU 45 HD23 -0.12 0.03 -0.32 -0.04 0.89 0.43 3n58C1 LYS 46 H 0.02 0.42 -0.21 -0.55 8.42 8.10 3n58C1 LYS 46 HA -0.02 0.19 0.58 -0.75 4.32 4.32 3n58C1 LYS 46 HB2 0.03 0.11 0.22 -0.04 1.87 2.19 3n58C1 LYS 46 HB3 0.06 0.01 0.15 -0.04 1.79 1.97 3n58C1 LYS 46 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 3n58C1 LYS 46 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.34 3n58C1 LYS 46 HD2 -0.00 0.14 0.20 -0.04 1.69 1.99 3n58C1 LYS 46 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 3n58C1 LYS 46 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3n58C1 LYS 46 HE3 0.00 0.03 0.07 -0.04 2.99 3.05 3n58C1 GLY 47 H -0.04 0.24 0.23 -0.55 8.43 8.32 3n58C1 GLY 47 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 3n58C1 GLY 47 HA3 0.15 0.14 0.61 -0.51 4.01 4.40 3n58C1 ALA 48 H -0.32 0.65 -0.14 -0.55 8.40 8.05 3n58C1 ALA 48 HA -0.48 0.06 0.51 -0.75 4.34 3.68 3n58C1 ALA 48 HB3 -0.93 -0.02 0.02 -0.04 1.41 0.43 3n58C1 ARG 49 H -0.16 0.12 0.11 -0.55 8.46 7.98 3n58C1 ARG 49 HA -0.17 0.30 0.94 -0.75 4.34 4.66 3n58C1 ARG 49 HB2 -0.41 -0.11 0.28 -0.04 1.90 1.61 3n58C1 ARG 49 HB3 -1.36 0.03 0.10 -0.04 1.80 0.53 3n58C1 ARG 49 HG2 -0.88 -0.03 -0.07 -0.04 1.67 0.65 3n58C1 ARG 49 HG3 -0.35 0.07 -0.50 -0.04 1.67 0.85 3n58C1 ARG 49 HD2 -0.32 -0.04 -0.06 -0.04 3.22 2.76 3n58C1 ARG 49 HD3 -0.33 0.02 -0.02 -0.04 3.22 2.86 3n58C1 ILE 50 H 0.21 0.69 0.19 -0.55 8.25 8.79 3n58C1 ILE 50 HA 0.04 0.16 0.53 -0.75 4.18 4.15 3n58C1 ILE 50 HB 0.13 -0.01 0.07 -0.04 1.89 2.04 3n58C1 ILE 50 HG12 -0.08 -0.02 -0.21 -0.04 1.49 1.14 3n58C1 ILE 50 HG13 -0.04 0.15 -0.16 -0.04 1.21 1.12 3n58C1 ILE 50 HG23 -0.03 -0.04 -0.38 -0.04 0.93 0.44 3n58C1 ILE 50 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3n58C1 SER 51 H -0.03 0.58 0.41 -0.55 8.46 8.87 3n58C1 SER 51 HA -0.29 0.32 1.08 -0.75 4.49 4.84 3n58C1 SER 51 HB2 -0.52 -0.14 0.20 -0.04 3.95 3.45 3n58C1 SER 51 HB3 -0.83 -0.06 -0.05 -0.04 3.93 2.95 3n58C1 GLY 52 H -0.72 0.77 0.36 -0.55 8.43 8.29 3n58C1 GLY 52 HA2 -0.95 0.18 0.95 -0.51 4.01 3.68 3n58C1 GLY 52 HA3 -3.05 -0.02 0.32 -0.51 4.01 0.74 3n58C1 SER 53 H -0.50 0.68 0.32 -0.55 8.46 8.41 3n58C1 SER 53 HA -0.38 0.34 0.73 -0.75 4.49 4.43 3n58C1 SER 53 HB2 -0.21 0.17 -0.05 -0.04 3.95 3.81 3n58C1 SER 53 HB3 -0.14 -0.23 0.22 -0.04 3.93 3.73 3n58C1 LEU 54 H -0.04 0.72 0.04 -0.55 8.37 8.54 3n58C1 LEU 54 HA -0.09 -0.07 0.74 -0.75 4.35 4.17 3n58C1 LEU 54 HB2 0.07 0.07 -0.34 -0.04 1.64 1.40 3n58C1 LEU 54 HB3 0.41 0.10 -0.21 -0.04 1.64 1.90 3n58C1 LEU 54 HG 0.27 0.07 -0.25 -0.04 1.64 1.69 3n58C1 LEU 54 HD13 0.25 -0.05 -0.04 -0.04 0.93 1.05 3n58C1 LEU 54 HD23 0.14 0.01 -0.14 -0.04 0.89 0.87 3n58C1 HIS 55 H -0.52 0.11 0.12 -0.55 8.41 7.58 3n58C1 HIS 55 HA 0.08 -0.14 0.32 -0.75 4.63 4.13 3n58C1 HIS 55 HB2 0.09 0.02 0.07 -0.04 3.26 3.40 3n58C1 HIS 55 HB3 0.04 0.17 -0.07 -0.04 3.20 3.29 3n58C1 HIS 55 HD2 0.06 0.03 0.02 -0.04 6.97 7.03 3n58C1 HIS 55 HE1 -0.12 0.07 -0.07 -0.04 7.75 7.58 3n58C1 MET 56 H 0.14 -0.01 -0.03 -0.55 8.47 8.02 3n58C1 MET 56 HA 0.01 0.24 0.48 -0.75 4.52 4.49 3n58C1 MET 56 HB2 0.11 0.06 -0.11 -0.04 2.15 2.18 3n58C1 MET 56 HB3 0.03 -0.15 0.08 -0.04 2.03 1.95 3n58C1 MET 56 HG2 -0.06 0.04 -0.12 -0.04 2.63 2.44 3n58C1 MET 56 HG3 -0.11 -0.10 -0.17 -0.04 2.56 2.14 3n58C1 MET 56 HE3 -0.26 -0.00 -0.32 -0.04 2.10 1.47 3n58C1 THR 57 H 0.03 0.48 0.21 -0.55 8.28 8.45 3n58C1 THR 57 HA -0.09 0.14 0.82 -0.75 4.39 4.51 3n58C1 THR 57 HB -0.02 0.06 0.17 -0.04 4.32 4.49 3n58C1 THR 57 HG23 0.04 0.06 -0.17 -0.04 1.22 1.10 3n58C1 ILE 58 H -0.14 0.25 0.17 -0.55 8.25 7.98 3n58C1 ILE 58 HA -0.18 0.12 0.45 -0.75 4.18 3.82 3n58C1 ILE 58 HB -0.06 -0.01 0.08 -0.04 1.89 1.87 3n58C1 ILE 58 HG12 -0.29 -0.08 0.12 -0.04 1.49 1.19 3n58C1 ILE 58 HG13 -0.09 0.09 0.02 -0.04 1.21 1.18 3n58C1 ILE 58 HG23 -0.05 0.04 -0.18 -0.04 0.93 0.70 3n58C1 ILE 58 HD13 -0.39 0.01 -0.02 -0.04 0.88 0.43 3n58C1 GLN 59 H 0.01 0.07 -0.22 -0.55 8.47 7.78 3n58C1 GLN 59 HA 0.07 0.15 0.36 -0.75 4.36 4.19 3n58C1 GLN 59 HB2 0.15 -0.06 0.03 -0.04 2.15 2.23 3n58C1 GLN 59 HB3 0.19 0.03 -0.08 -0.04 2.02 2.12 3n58C1 GLN 59 HG2 0.01 0.12 -0.14 -0.04 2.40 2.35 3n58C1 GLN 59 HG3 0.04 0.01 -0.03 -0.04 2.39 2.38 3n58C1 GLN 59 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 3n58C1 GLN 59 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3n58C1 THR 60 H 0.09 0.01 -0.18 -0.55 8.28 7.64 3n58C1 THR 60 HA -0.32 0.03 0.36 -0.75 4.39 3.71 3n58C1 THR 60 HB -0.13 0.01 0.16 -0.04 4.32 4.32 3n58C1 THR 60 HG23 -0.41 0.04 -0.16 -0.04 1.22 0.66 3n58C1 ALA 61 H -0.18 0.42 -0.36 -0.55 8.40 7.74 3n58C1 ALA 61 HA -0.36 0.04 0.32 -0.75 4.34 3.59 3n58C1 ALA 61 HB3 -0.19 0.04 0.01 -0.04 1.41 1.23 3n58C1 VAL 62 H -0.09 0.43 -0.15 -0.55 8.24 7.88 3n58C1 VAL 62 HA -0.08 0.07 0.45 -0.75 4.13 3.82 3n58C1 VAL 62 HB 0.03 0.06 0.04 -0.04 2.12 2.20 3n58C1 VAL 62 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 3n58C1 VAL 62 HG23 -0.02 0.09 0.03 -0.04 0.95 1.00 3n58C1 LEU 63 H -0.17 0.36 -0.31 -0.55 8.37 7.70 3n58C1 LEU 63 HA -0.11 0.02 0.40 -0.75 4.35 3.92 3n58C1 LEU 63 HB2 -0.46 -0.08 0.03 -0.04 1.64 1.09 3n58C1 LEU 63 HB3 -0.58 0.12 0.18 -0.04 1.64 1.31 3n58C1 LEU 63 HG -0.32 0.07 -0.35 -0.04 1.64 1.00 3n58C1 LEU 63 HD13 -0.10 -0.00 -0.09 -0.04 0.93 0.70 3n58C1 LEU 63 HD23 -0.74 -0.03 -0.08 -0.04 0.89 -0.01 3n58C1 ILE 64 H -0.49 0.69 -0.00 -0.55 8.25 7.90 3n58C1 ILE 64 HA -0.40 -0.01 0.28 -0.75 4.18 3.29 3n58C1 ILE 64 HB -0.46 0.09 0.10 -0.04 1.89 1.58 3n58C1 ILE 64 HG12 -1.73 -0.01 -0.08 -0.04 1.49 -0.37 3n58C1 ILE 64 HG13 -1.37 0.06 -0.05 -0.04 1.21 -0.19 3n58C1 ILE 64 HG23 -0.27 0.01 -0.27 -0.04 0.93 0.36 3n58C1 ILE 64 HD13 -1.25 -0.02 -0.19 -0.04 0.88 -0.61 3n58C1 GLU 65 H -0.19 0.55 -0.23 -0.55 8.60 8.18 3n58C1 GLU 65 HA -0.10 0.07 0.45 -0.75 4.29 3.96 3n58C1 GLU 65 HB2 -0.09 0.04 0.05 -0.04 2.09 2.05 3n58C1 GLU 65 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 3n58C1 GLU 65 HG2 -0.11 0.00 -0.03 -0.04 2.34 2.17 3n58C1 GLU 65 HG3 -0.13 0.11 -0.02 -0.04 2.34 2.26 3n58C1 THR 66 H -0.09 0.39 -0.36 -0.55 8.28 7.67 3n58C1 THR 66 HA -0.02 0.04 0.51 -0.75 4.39 4.17 3n58C1 THR 66 HB -0.05 0.10 0.17 -0.04 4.32 4.51 3n58C1 THR 66 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.06 3n58C1 LEU 67 H -0.08 0.59 -0.04 -0.55 8.37 8.29 3n58C1 LEU 67 HA -0.04 0.00 0.34 -0.75 4.35 3.90 3n58C1 LEU 67 HB2 -0.04 0.17 0.02 -0.04 1.64 1.75 3n58C1 LEU 67 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.46 3n58C1 LEU 67 HG -0.06 0.08 -0.10 -0.04 1.64 1.51 3n58C1 LEU 67 HD13 0.12 -0.03 -0.16 -0.04 0.93 0.81 3n58C1 LEU 67 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3n58C1 LYS 68 H -0.05 0.35 -0.40 -0.55 8.42 7.77 3n58C1 LYS 68 HA -0.02 0.26 0.38 -0.75 4.32 4.18 3n58C1 LYS 68 HB2 -0.04 0.02 0.12 -0.04 1.87 1.92 3n58C1 LYS 68 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 3n58C1 LYS 68 HG2 -0.00 0.10 -0.02 -0.04 1.46 1.50 3n58C1 LYS 68 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.36 3n58C1 LYS 68 HD2 -0.06 -0.07 -0.10 -0.04 1.69 1.42 3n58C1 LYS 68 HD3 -0.07 -0.07 -0.10 -0.04 1.68 1.39 3n58C1 LYS 68 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 3n58C1 LYS 68 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 3n58C1 VAL 69 H -0.02 0.45 -0.14 -0.55 8.24 7.98 3n58C1 VAL 69 HA -0.00 0.03 0.45 -0.75 4.13 3.86 3n58C1 VAL 69 HB -0.00 0.07 0.21 -0.04 2.12 2.35 3n58C1 VAL 69 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 3n58C1 VAL 69 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 3n58C1 LEU 70 H -0.01 0.26 -0.70 -0.55 8.37 7.37 3n58C1 LEU 70 HA 0.04 0.21 0.57 -0.75 4.35 4.41 3n58C1 LEU 70 HB2 -0.02 0.10 0.05 -0.04 1.64 1.73 3n58C1 LEU 70 HB3 -0.04 -0.14 0.04 -0.04 1.64 1.46 3n58C1 LEU 70 HG 0.08 0.03 -0.03 -0.04 1.64 1.68 3n58C1 LEU 70 HD13 0.11 0.09 -0.31 -0.04 0.93 0.78 3n58C1 LEU 70 HD23 -0.04 -0.04 -0.12 -0.04 0.89 0.66 3n58C1 GLY 71 H -0.01 0.49 -0.44 -0.55 8.43 7.92 3n58C1 GLY 71 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 3n58C1 GLY 71 HA3 -0.02 0.03 0.51 -0.51 4.01 4.03 3n58C1 ALA 72 H -0.05 0.33 -0.08 -0.55 8.40 8.05 3n58C1 ALA 72 HA -0.12 0.21 0.42 -0.75 4.34 4.10 3n58C1 ALA 72 HB3 -0.08 -0.04 -0.14 -0.04 1.41 1.11 3n58C1 GLU 73 H -0.00 0.63 0.34 -0.55 8.60 9.01 3n58C1 GLU 73 HA 0.11 0.12 0.75 -0.75 4.29 4.51 3n58C1 GLU 73 HB2 0.09 0.10 0.22 -0.04 2.09 2.45 3n58C1 GLU 73 HB3 0.44 -0.01 0.02 -0.04 1.99 2.40 3n58C1 GLU 73 HG2 0.10 0.01 0.09 -0.04 2.34 2.50 3n58C1 GLU 73 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 3n58C1 VAL 74 H 0.14 0.22 0.11 -0.55 8.24 8.17 3n58C1 VAL 74 HA 0.31 0.25 1.07 -0.75 4.13 5.02 3n58C1 VAL 74 HB 0.36 0.04 0.04 -0.04 2.12 2.52 3n58C1 VAL 74 HG13 0.14 -0.00 -0.38 -0.04 0.97 0.68 3n58C1 VAL 74 HG23 0.14 -0.02 -0.24 -0.04 0.95 0.79 3n58C1 ARG 75 H -0.07 0.59 0.38 -0.55 8.46 8.81 3n58C1 ARG 75 HA -0.09 0.31 0.79 -0.75 4.34 4.60 3n58C1 ARG 75 HB2 -0.56 0.12 0.20 -0.04 1.90 1.62 3n58C1 ARG 75 HB3 -0.25 -0.04 0.04 -0.04 1.80 1.51 3n58C1 ARG 75 HG2 -0.53 0.05 0.03 -0.04 1.67 1.18 3n58C1 ARG 75 HG3 -1.49 -0.11 -0.38 -0.04 1.67 -0.35 3n58C1 ARG 75 HD2 -1.66 -0.08 -0.22 -0.04 3.22 1.22 3n58C1 ARG 75 HD3 -1.71 0.16 -0.26 -0.04 3.22 1.37 3n58C1 TRP 76 H 0.15 0.64 0.27 -0.55 7.97 8.48 3n58C1 TRP 76 HA -0.11 0.26 1.28 -0.75 4.62 5.30 3n58C1 TRP 76 HB2 -0.11 0.06 -0.19 -0.04 3.23 2.95 3n58C1 TRP 76 HB3 -0.11 -0.11 -0.08 -0.04 3.23 2.89 3n58C1 TRP 76 HD1 -0.08 -0.11 -0.24 -0.04 7.22 6.75 3n58C1 TRP 76 HE1 -0.09 0.10 -0.07 -0.04 10.20 10.10 3n58C1 TRP 76 HE3 -0.10 0.09 -0.23 -0.04 7.59 7.31 3n58C1 TRP 76 HZ2 -0.18 -0.11 -0.14 -0.04 7.44 6.97 3n58C1 TRP 76 HZ3 -0.10 0.08 -0.15 -0.04 7.13 6.92 3n58C1 TRP 76 HH2 -0.16 -0.02 -0.13 -0.04 7.19 6.83 3n58C1 ALA 77 H -0.41 0.66 0.39 -0.55 8.40 8.49 3n58C1 ALA 77 HA 0.12 0.11 0.50 -0.75 4.34 4.32 3n58C1 ALA 77 HB3 -0.03 0.02 0.02 -0.04 1.41 1.37 3n58C1 SER 78 H 0.11 0.27 0.18 -0.55 8.46 8.48 3n58C1 SER 78 HA 0.13 0.14 0.34 -0.75 4.49 4.34 3n58C1 SER 78 HB2 0.11 0.05 0.06 -0.04 3.95 4.13 3n58C1 SER 78 HB3 0.13 0.16 0.05 -0.04 3.93 4.23 3n58C1 CYS 79 H -0.09 -0.02 -0.04 -0.55 8.50 7.80 3n58C1 CYS 79 HA 0.12 0.30 0.79 -0.75 4.58 5.04 3n58C1 CYS 79 HB2 0.01 0.07 0.25 -0.04 2.97 3.26 3n58C1 CYS 79 HB3 -0.09 0.12 -0.25 -0.04 2.97 2.71 3n58C1 ASN 80 H 0.01 0.15 -0.16 -0.55 8.53 7.99 3n58C1 ASN 80 HA -0.35 0.21 0.59 -0.75 4.76 4.46 3n58C1 ASN 80 HB2 0.06 0.13 -0.10 -0.04 2.88 2.93 3n58C1 ASN 80 HB3 0.14 -0.12 -0.00 -0.04 2.79 2.77 3n58C1 ASN 80 HD21 -0.08 0.01 0.10 -0.04 7.03 7.03 3n58C1 ASN 80 HD22 -0.16 0.16 0.18 -0.04 7.74 7.88 3n58C1 ILE 81 H -0.43 0.21 0.12 -0.55 8.25 7.60 3n58C1 ILE 81 HA -0.18 0.15 0.39 -0.75 4.18 3.78 3n58C1 ILE 81 HB -0.44 0.31 0.10 -0.04 1.89 1.81 3n58C1 ILE 81 HG12 -0.61 -0.12 0.08 -0.04 1.49 0.80 3n58C1 ILE 81 HG13 -1.64 0.02 -0.16 -0.04 1.21 -0.61 3n58C1 ILE 81 HG23 -0.41 -0.02 -0.14 -0.04 0.93 0.32 3n58C1 ILE 81 HD13 -0.59 0.03 -0.04 -0.04 0.88 0.24 3n58C1 PHE 82 H -0.08 -0.02 -0.23 -0.55 8.34 7.46 3n58C1 PHE 82 HA 0.01 0.15 1.05 -0.75 4.62 5.08 3n58C1 PHE 82 HB2 -0.02 -0.06 -0.03 -0.04 3.15 3.00 3n58C1 PHE 82 HB3 0.00 0.18 0.15 -0.04 3.06 3.35 3n58C1 PHE 82 HD2 0.01 0.02 0.00 -0.04 7.28 7.27 3n58C1 PHE 82 HE2 0.03 0.09 -0.10 -0.04 7.38 7.36 3n58C1 PHE 82 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 3n58C1 SER 83 H 0.08 0.08 -0.25 -0.55 8.46 7.83 3n58C1 SER 83 HA 0.05 0.47 0.26 -0.75 4.49 4.51 3n58C1 SER 83 HB2 -0.08 0.02 -0.02 -0.04 3.95 3.82 3n58C1 SER 83 HB3 0.04 -0.06 -0.10 -0.04 3.93 3.78 3n58C1 THR 84 H 0.08 0.02 -0.32 -0.55 8.28 7.52 3n58C1 THR 84 HA 0.04 0.01 0.23 -0.75 4.39 3.91 3n58C1 THR 84 HB 0.05 -0.02 -0.30 -0.04 4.32 4.01 3n58C1 THR 84 HG23 -0.02 0.03 -0.42 -0.04 1.22 0.78 3n58C1 GLN 85 H -0.07 0.61 0.22 -0.55 8.47 8.68 3n58C1 GLN 85 HA -0.04 0.27 0.90 -0.75 4.36 4.74 3n58C1 GLN 85 HB2 -0.28 -0.09 0.32 -0.04 2.15 2.05 3n58C1 GLN 85 HB3 -0.46 -0.06 0.12 -0.04 2.02 1.58 3n58C1 GLN 85 HG2 -0.02 0.22 0.06 -0.04 2.40 2.63 3n58C1 GLN 85 HG3 -0.06 0.04 0.04 -0.04 2.39 2.37 3n58C1 GLN 85 HE21 0.05 0.02 0.03 -0.04 6.97 7.03 3n58C1 GLN 85 HE22 0.10 0.10 0.03 -0.04 7.69 7.88 3n58C1 ASP 86 H 0.01 0.34 0.04 -0.55 8.40 8.24 3n58C1 ASP 86 HA -0.05 0.03 0.20 -0.75 4.63 4.05 3n58C1 ASP 86 HB2 0.06 0.09 0.15 -0.04 2.71 2.96 3n58C1 ASP 86 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 3n58C1 HIS 87 H 0.03 0.13 -0.24 -0.55 8.41 7.78 3n58C1 HIS 87 HA -0.19 0.08 0.47 -0.75 4.63 4.23 3n58C1 HIS 87 HB2 -0.57 0.02 0.08 -0.04 3.26 2.75 3n58C1 HIS 87 HB3 -0.64 0.03 0.08 -0.04 3.20 2.62 3n58C1 HIS 87 HD2 -1.12 0.06 -0.27 -0.04 6.97 5.59 3n58C1 HIS 87 HE1 -0.36 0.07 -0.00 -0.04 7.75 7.41 3n58C1 ALA 88 H -0.72 0.27 -0.15 -0.55 8.40 7.25 3n58C1 ALA 88 HA -0.34 0.10 0.54 -0.75 4.34 3.89 3n58C1 ALA 88 HB3 -0.34 0.05 -0.15 -0.04 1.41 0.93 3n58C1 ALA 89 H -0.20 0.39 -0.18 -0.55 8.40 7.87 3n58C1 ALA 89 HA -0.15 0.06 0.28 -0.75 4.34 3.77 3n58C1 ALA 89 HB3 -0.10 0.01 0.03 -0.04 1.41 1.31 3n58C1 ALA 90 H -0.11 0.48 -0.16 -0.55 8.40 8.06 3n58C1 ALA 90 HA -0.08 0.04 0.38 -0.75 4.34 3.92 3n58C1 ALA 90 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 3n58C1 ALA 91 H -0.12 0.42 -0.30 -0.55 8.40 7.85 3n58C1 ALA 91 HA -0.06 0.01 0.34 -0.75 4.34 3.88 3n58C1 ALA 91 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 3n58C1 ILE 92 H -0.14 0.37 -0.30 -0.55 8.25 7.63 3n58C1 ILE 92 HA -0.13 0.08 0.46 -0.75 4.18 3.84 3n58C1 ILE 92 HB -0.18 0.03 0.06 -0.04 1.89 1.76 3n58C1 ILE 92 HG12 -0.20 0.04 -0.03 -0.04 1.49 1.26 3n58C1 ILE 92 HG13 -0.28 -0.11 -0.10 -0.04 1.21 0.68 3n58C1 ILE 92 HG23 -0.19 0.03 -0.23 -0.04 0.93 0.50 3n58C1 ILE 92 HD13 -0.21 0.02 -0.04 -0.04 0.88 0.60 3n58C1 ALA 93 H -0.13 0.53 -0.05 -0.55 8.40 8.20 3n58C1 ALA 93 HA -0.14 0.30 0.44 -0.75 4.34 4.19 3n58C1 ALA 93 HB3 -0.14 -0.03 0.07 -0.04 1.41 1.28 3n58C1 ALA 94 H -0.08 0.47 -0.33 -0.55 8.40 7.92 3n58C1 ALA 94 HA -0.05 0.03 0.35 -0.75 4.34 3.92 3n58C1 ALA 94 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 3n58C1 THR 95 H -0.07 0.37 -0.46 -0.55 8.28 7.57 3n58C1 THR 95 HA -0.04 0.08 0.64 -0.75 4.39 4.31 3n58C1 THR 95 HB -0.05 -0.02 0.13 -0.04 4.32 4.33 3n58C1 THR 95 HG23 -0.06 0.03 0.06 -0.04 1.22 1.21 3n58C1 GLY 96 H -0.06 0.47 -0.42 -0.55 8.43 7.87 3n58C1 GLY 96 HA2 -0.05 0.00 0.27 -0.51 4.01 3.73 3n58C1 GLY 96 HA3 -0.03 0.12 0.74 -0.51 4.01 4.33 3n58C1 THR 97 H -0.07 0.10 -0.18 -0.55 8.28 7.58 3n58C1 THR 97 HA -0.04 0.17 0.56 -0.75 4.39 4.33 3n58C1 THR 97 HB -0.10 -0.02 0.00 -0.04 4.32 4.17 3n58C1 THR 97 HG23 -0.05 0.02 -0.27 -0.04 1.22 0.88 3n58C1 PRO 98 HA -0.26 0.07 0.54 -0.51 4.44 4.28 3n58C1 PRO 98 HB2 -0.04 -0.13 0.22 -0.04 2.28 2.28 3n58C1 PRO 98 HB3 -0.02 0.14 0.12 -0.04 2.02 2.23 3n58C1 PRO 98 HG2 -0.12 0.00 0.15 -0.04 2.03 2.03 3n58C1 PRO 98 HG3 -0.06 0.11 0.17 -0.04 2.03 2.20 3n58C1 PRO 98 HD2 -0.07 0.26 0.38 -0.04 3.68 4.21 3n58C1 PRO 98 HD3 -0.04 0.30 0.43 -0.04 3.65 4.29 3n58C1 VAL 99 H -0.51 0.18 0.30 -0.55 8.24 7.66 3n58C1 VAL 99 HA -0.12 0.25 0.94 -0.75 4.13 4.45 3n58C1 VAL 99 HB -0.12 0.06 -0.18 -0.04 2.12 1.84 3n58C1 VAL 99 HG13 -0.22 0.05 0.02 -0.04 0.97 0.78 3n58C1 VAL 99 HG23 -0.08 -0.05 -0.19 -0.04 0.95 0.58 3n58C1 PHE 100 H 0.05 0.76 0.27 -0.55 8.34 8.86 3n58C1 PHE 100 HA -0.40 0.17 0.96 -0.75 4.62 4.60 3n58C1 PHE 100 HB2 -0.20 0.01 0.21 -0.04 3.15 3.13 3n58C1 PHE 100 HB3 -0.72 -0.06 0.08 -0.04 3.06 2.32 3n58C1 PHE 100 HD2 -0.19 0.05 -0.16 -0.04 7.28 6.95 3n58C1 PHE 100 HE2 -0.14 0.07 -0.29 -0.04 7.38 6.99 3n58C1 PHE 100 HZ -0.13 0.16 -0.23 -0.04 7.32 7.08 3n58C1 ALA 101 H -0.25 0.70 0.11 -0.55 8.40 8.41 3n58C1 ALA 101 HA 0.03 -0.01 0.72 -0.75 4.34 4.34 3n58C1 ALA 101 HB3 0.02 -0.01 -0.17 -0.04 1.41 1.21 3n58C1 VAL 102 H 0.10 0.27 0.12 -0.55 8.24 8.19 3n58C1 VAL 102 HA 0.02 0.07 0.82 -0.75 4.13 4.29 3n58C1 VAL 102 HB 0.14 -0.06 -0.04 -0.04 2.12 2.12 3n58C1 VAL 102 HG13 0.07 0.04 -0.24 -0.04 0.97 0.81 3n58C1 VAL 102 HG23 0.02 -0.00 -0.39 -0.04 0.95 0.54 3n58C1 LYS 103 H 0.06 0.10 0.06 -0.55 8.42 8.08 3n58C1 LYS 103 HA 0.11 -0.07 0.53 -0.75 4.32 4.15 3n58C1 LYS 103 HB2 0.07 0.15 0.09 -0.04 1.87 2.14 3n58C1 LYS 103 HB3 0.08 -0.06 0.19 -0.04 1.79 1.96 3n58C1 LYS 103 HG2 0.12 -0.03 -0.14 -0.04 1.46 1.38 3n58C1 LYS 103 HG3 0.14 0.05 0.02 -0.04 1.46 1.63 3n58C1 LYS 103 HD2 0.06 0.14 0.10 -0.04 1.69 1.95 3n58C1 LYS 103 HD3 0.07 -0.12 0.05 -0.04 1.68 1.64 3n58C1 LYS 103 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3n58C1 LYS 103 HE3 0.03 -0.10 0.03 -0.04 2.99 2.91 3n58C1 GLY 104 H 0.19 0.60 0.55 -0.55 8.43 9.22 3n58C1 GLY 104 HA2 0.49 -0.04 0.33 -0.51 4.01 4.28 3n58C1 GLY 104 HA3 0.21 0.16 0.77 -0.51 4.01 4.64 3n58C1 GLU 105 H 0.07 0.28 0.14 -0.55 8.60 8.54 3n58C1 GLU 105 HA 0.07 0.06 0.47 -0.75 4.29 4.13 3n58C1 GLU 105 HB2 0.08 -0.05 0.07 -0.04 2.09 2.15 3n58C1 GLU 105 HB3 0.18 0.02 0.10 -0.04 1.99 2.25 3n58C1 GLU 105 HG2 -0.02 -0.02 0.22 -0.04 2.34 2.48 3n58C1 GLU 105 HG3 0.01 0.03 -0.11 -0.04 2.34 2.24 3n58C1 THR 106 H -0.00 0.11 0.17 -0.55 8.28 8.00 3n58C1 THR 106 HA -0.04 0.20 0.66 -0.75 4.39 4.45 3n58C1 THR 106 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 3n58C1 THR 106 HG23 0.01 0.07 0.09 -0.04 1.22 1.34 3n58C1 LEU 107 H -0.04 0.21 0.14 -0.55 8.37 8.14 3n58C1 LEU 107 HA -0.04 0.09 0.47 -0.75 4.35 4.11 3n58C1 LEU 107 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 3n58C1 LEU 107 HB3 0.13 0.05 -0.04 -0.04 1.64 1.74 3n58C1 LEU 107 HG -0.05 0.04 0.07 -0.04 1.64 1.65 3n58C1 LEU 107 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 3n58C1 LEU 107 HD23 -0.08 0.00 0.02 -0.04 0.89 0.79 3n58C1 GLU 108 H 0.01 0.11 -0.08 -0.55 8.60 8.09 3n58C1 GLU 108 HA 0.10 0.13 0.39 -0.75 4.29 4.15 3n58C1 GLU 108 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 3n58C1 GLU 108 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 3n58C1 GLU 108 HG2 -0.03 0.02 -0.26 -0.04 2.34 2.03 3n58C1 GLU 108 HG3 0.00 0.02 -0.07 -0.04 2.34 2.26 3n58C1 GLU 109 H -0.10 0.01 -0.31 -0.55 8.60 7.66 3n58C1 GLU 109 HA -0.42 0.13 0.37 -0.75 4.29 3.62 3n58C1 GLU 109 HB2 -0.15 -0.01 0.08 -0.04 2.09 1.96 3n58C1 GLU 109 HB3 -0.54 0.04 -0.05 -0.04 1.99 1.40 3n58C1 GLU 109 HG2 -0.12 0.11 0.01 -0.04 2.34 2.30 3n58C1 GLU 109 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 3n58C1 TYR 110 H -0.10 0.34 -0.39 -0.55 8.29 7.58 3n58C1 TYR 110 HA -0.26 0.01 0.26 -0.75 4.56 3.80 3n58C1 TYR 110 HB2 -0.27 0.01 0.01 -0.04 3.06 2.77 3n58C1 TYR 110 HB3 -0.39 0.14 0.17 -0.04 2.98 2.86 3n58C1 TYR 110 HD2 -0.76 0.01 -0.11 -0.04 7.15 6.25 3n58C1 TYR 110 HE2 -0.67 0.11 -0.16 -0.04 6.85 6.09 3n58C1 TRP 111 H -0.08 0.49 -0.10 -0.55 7.97 7.74 3n58C1 TRP 111 HA -0.44 -0.01 0.56 -0.75 4.62 3.98 3n58C1 TRP 111 HB2 -0.09 0.09 0.05 -0.04 3.23 3.24 3n58C1 TRP 111 HB3 -0.14 0.04 0.00 -0.04 3.23 3.09 3n58C1 TRP 111 HD1 0.03 0.00 -0.15 -0.04 7.22 7.05 3n58C1 TRP 111 HE1 0.08 -0.05 -0.02 -0.04 10.20 10.17 3n58C1 TRP 111 HE3 -0.43 0.02 0.02 -0.04 7.59 7.16 3n58C1 TRP 111 HZ2 0.13 -0.07 -0.04 -0.04 7.44 7.42 3n58C1 TRP 111 HZ3 -0.05 0.10 -0.08 -0.04 7.13 7.06 3n58C1 TRP 111 HH2 0.14 -0.04 0.00 -0.04 7.19 7.26 3n58C1 THR 112 H -0.13 0.49 -0.20 -0.55 8.28 7.89 3n58C1 THR 112 HA -0.06 0.05 0.43 -0.75 4.39 4.06 3n58C1 THR 112 HB -0.37 0.07 0.15 -0.04 4.32 4.13 3n58C1 THR 112 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.08 3n58C1 TYR 113 H -0.35 0.55 -0.20 -0.55 8.29 7.74 3n58C1 TYR 113 HA -0.26 0.06 0.35 -0.75 4.56 3.96 3n58C1 TYR 113 HB2 -0.18 0.06 0.15 -0.04 3.06 3.05 3n58C1 TYR 113 HB3 -0.02 0.07 0.08 -0.04 2.98 3.08 3n58C1 TYR 113 HD2 -0.01 -0.04 -0.17 -0.04 7.15 6.89 3n58C1 TYR 113 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.72 3n58C1 THR 114 H -0.35 0.50 -0.01 -0.55 8.28 7.86 3n58C1 THR 114 HA -0.22 -0.01 0.43 -0.75 4.39 3.83 3n58C1 THR 114 HB -0.17 0.11 0.07 -0.04 4.32 4.29 3n58C1 THR 114 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.05 3n58C1 ASP 115 H -0.19 0.54 -0.27 -0.55 8.40 7.94 3n58C1 ASP 115 HA 0.10 0.00 0.46 -0.75 4.63 4.44 3n58C1 ASP 115 HB2 -0.10 -0.06 0.06 -0.04 2.71 2.58 3n58C1 ASP 115 HB3 -0.09 0.23 0.14 -0.04 2.70 2.94 3n58C1 GLN 116 H -0.23 0.32 -0.23 -0.55 8.47 7.79 3n58C1 GLN 116 HA -0.32 0.04 0.21 -0.75 4.36 3.54 3n58C1 GLN 116 HB2 -0.82 0.03 0.11 -0.04 2.15 1.43 3n58C1 GLN 116 HB3 -1.79 0.01 -0.11 -0.04 2.02 0.08 3n58C1 GLN 116 HG2 -0.29 0.06 -0.04 -0.04 2.40 2.09 3n58C1 GLN 116 HG3 -0.65 -0.08 -0.09 -0.04 2.39 1.52 3n58C1 GLN 116 HE21 -0.10 0.03 -0.06 -0.04 6.97 6.81 3n58C1 GLN 116 HE22 -0.11 -0.06 -0.07 -0.04 7.69 7.41 3n58C1 ILE 117 H -0.26 0.30 -0.52 -0.55 8.25 7.22 3n58C1 ILE 117 HA -0.35 0.05 0.20 -0.75 4.18 3.34 3n58C1 ILE 117 HB -0.47 -0.01 -0.01 -0.04 1.89 1.36 3n58C1 ILE 117 HG12 -0.29 0.50 0.01 -0.04 1.49 1.68 3n58C1 ILE 117 HG13 -1.19 -0.01 -0.27 -0.04 1.21 -0.30 3n58C1 ILE 117 HG23 -0.21 0.04 -0.27 -0.04 0.93 0.45 3n58C1 ILE 117 HD13 -0.38 -0.09 -0.21 -0.04 0.88 0.16 3n58C1 PHE 118 H 0.03 0.45 -0.50 -0.55 8.34 7.77 3n58C1 PHE 118 HA 0.18 0.13 0.76 -0.75 4.62 4.94 3n58C1 PHE 118 HB2 0.27 0.14 0.02 -0.04 3.15 3.54 3n58C1 PHE 118 HB3 0.47 -0.04 0.09 -0.04 3.06 3.54 3n58C1 PHE 118 HD2 0.21 0.09 0.03 -0.04 7.28 7.56 3n58C1 PHE 118 HE2 0.14 -0.04 -0.07 -0.04 7.38 7.37 3n58C1 PHE 118 HZ 0.12 -0.14 -0.13 -0.04 7.32 7.12 3n58C1 GLN 119 H -0.15 0.39 -0.34 -0.55 8.47 7.82 3n58C1 GLN 119 HA 0.11 0.12 0.60 -0.75 4.36 4.43 3n58C1 GLN 119 HB2 -0.15 0.04 0.17 -0.04 2.15 2.17 3n58C1 GLN 119 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.91 3n58C1 GLN 119 HG2 -0.15 0.05 -0.11 -0.04 2.40 2.15 3n58C1 GLN 119 HG3 -0.15 -0.07 -0.10 -0.04 2.39 2.02 3n58C1 GLN 119 HE21 -1.05 -0.05 -0.14 -0.04 6.97 5.68 3n58C1 GLN 119 HE22 -0.17 0.25 -0.11 -0.04 7.69 7.61 3n58C1 TRP 120 H 0.47 0.30 0.00 -0.55 7.97 8.19 3n58C1 TRP 120 HA 0.04 0.17 0.50 -0.75 4.62 4.57 3n58C1 TRP 120 HB2 0.05 0.15 0.04 -0.04 3.23 3.42 3n58C1 TRP 120 HB3 0.03 -0.10 0.02 -0.04 3.23 3.14 3n58C1 TRP 120 HD1 0.11 0.20 -0.15 -0.04 7.22 7.33 3n58C1 TRP 120 HE1 0.04 -0.11 -0.09 -0.04 10.20 10.00 3n58C1 TRP 120 HE3 0.02 -0.04 -0.06 -0.04 7.59 7.48 3n58C1 TRP 120 HZ2 -0.06 -0.06 -0.53 -0.04 7.44 6.75 3n58C1 TRP 120 HZ3 0.00 -0.04 -0.18 -0.04 7.13 6.88 3n58C1 TRP 120 HH2 -0.02 0.08 -0.42 -0.04 7.19 6.79 3n58C1 PRO 121 HA 0.09 0.10 0.41 -0.51 4.44 4.53 3n58C1 PRO 121 HB2 0.12 -0.02 0.08 -0.04 2.28 2.41 3n58C1 PRO 121 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 3n58C1 PRO 121 HG2 0.10 0.05 0.10 -0.04 2.03 2.24 3n58C1 PRO 121 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 3n58C1 PRO 121 HD2 0.33 0.08 0.20 -0.04 3.68 4.25 3n58C1 PRO 121 HD3 0.06 0.26 0.23 -0.04 3.65 4.16 3n58C1 ASP 122 H 0.18 0.12 -0.14 -0.55 8.40 8.01 3n58C1 ASP 122 HA 0.07 0.14 0.55 -0.75 4.63 4.63 3n58C1 ASP 122 HB2 0.04 0.02 0.14 -0.04 2.71 2.86 3n58C1 ASP 122 HB3 0.06 -0.01 0.07 -0.04 2.70 2.78 3n58C1 GLY 123 H 0.16 0.37 -0.61 -0.55 8.43 7.80 3n58C1 GLY 123 HA2 0.12 0.07 0.23 -0.51 4.01 3.92 3n58C1 GLY 123 HA3 0.07 0.04 0.26 -0.51 4.01 3.87 3n58C1 GLU 124 H 0.07 -0.06 -0.59 -0.55 8.60 7.46 3n58C1 GLU 124 HA 0.02 0.16 0.77 -0.75 4.29 4.49 3n58C1 GLU 124 HB2 -0.08 -0.09 -0.03 -0.04 2.09 1.84 3n58C1 GLU 124 HB3 -0.09 0.11 0.03 -0.04 1.99 2.01 3n58C1 GLU 124 HG2 0.00 0.05 -0.12 -0.04 2.34 2.23 3n58C1 GLU 124 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 3n58C1 PRO 125 HA 0.21 0.13 0.44 -0.51 4.44 4.71 3n58C1 PRO 125 HB2 0.00 0.19 0.12 -0.04 2.28 2.55 3n58C1 PRO 125 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 3n58C1 PRO 125 HG2 -0.05 0.09 0.04 -0.04 2.03 2.06 3n58C1 PRO 125 HG3 -0.03 0.05 0.03 -0.04 2.03 2.03 3n58C1 PRO 125 HD2 -0.05 0.06 0.18 -0.04 3.68 3.83 3n58C1 PRO 125 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 3n58C1 SER 126 H 0.31 0.04 0.18 -0.55 8.46 8.45 3n58C1 SER 126 HA -0.19 0.10 0.66 -0.75 4.49 4.30 3n58C1 SER 126 HB2 0.35 -0.07 0.06 -0.04 3.95 4.25 3n58C1 SER 126 HB3 0.27 0.10 0.26 -0.04 3.93 4.52 3n58C1 ASN 127 H -0.07 0.35 0.41 -0.55 8.53 8.67 3n58C1 ASN 127 HA -0.03 0.39 0.79 -0.75 4.76 5.16 3n58C1 ASN 127 HB2 0.03 0.02 0.28 -0.04 2.88 3.17 3n58C1 ASN 127 HB3 -0.05 0.10 0.03 -0.04 2.79 2.83 3n58C1 ASN 127 HD21 0.09 0.35 0.24 -0.04 7.03 7.68 3n58C1 ASN 127 HD22 0.04 0.02 0.08 -0.04 7.74 7.84 3n58C1 MET 128 H 0.01 0.39 0.31 -0.55 8.47 8.64 3n58C1 MET 128 HA -0.05 0.21 0.78 -0.75 4.52 4.70 3n58C1 MET 128 HB2 -0.04 -0.09 -0.15 -0.04 2.15 1.82 3n58C1 MET 128 HB3 -0.04 -0.04 -0.05 -0.04 2.03 1.87 3n58C1 MET 128 HG2 0.11 0.03 -0.48 -0.04 2.63 2.24 3n58C1 MET 128 HG3 -0.03 -0.02 -0.12 -0.04 2.56 2.34 3n58C1 MET 128 HE3 -0.00 -0.03 -0.11 -0.04 2.10 1.91 3n58C1 ILE 129 H -0.08 0.59 0.34 -0.55 8.25 8.55 3n58C1 ILE 129 HA -0.09 0.31 1.02 -0.75 4.18 4.67 3n58C1 ILE 129 HB -0.04 -0.03 0.10 -0.04 1.89 1.87 3n58C1 ILE 129 HG12 0.16 0.12 -0.06 -0.04 1.49 1.67 3n58C1 ILE 129 HG13 -0.01 0.08 -0.27 -0.04 1.21 0.97 3n58C1 ILE 129 HG23 0.00 -0.05 -0.23 -0.04 0.93 0.61 3n58C1 ILE 129 HD13 0.22 -0.03 -0.20 -0.04 0.88 0.82 3n58C1 LEU 130 H -0.23 0.73 0.21 -0.55 8.37 8.55 3n58C1 LEU 130 HA -0.06 0.13 0.94 -0.75 4.35 4.60 3n58C1 LEU 130 HB2 -0.08 0.09 -0.10 -0.04 1.64 1.50 3n58C1 LEU 130 HB3 -0.33 -0.08 0.11 -0.04 1.64 1.30 3n58C1 LEU 130 HG 0.01 0.02 0.04 -0.04 1.64 1.66 3n58C1 LEU 130 HD13 0.16 0.02 -0.13 -0.04 0.93 0.93 3n58C1 LEU 130 HD23 0.06 -0.02 -0.24 -0.04 0.89 0.65 3n58C1 ASP 131 H -0.03 0.76 0.35 -0.55 8.40 8.92 3n58C1 ASP 131 HA -0.10 0.21 0.93 -0.75 4.63 4.92 3n58C1 ASP 131 HB2 0.01 0.18 -0.10 -0.04 2.71 2.76 3n58C1 ASP 131 HB3 0.01 -0.11 0.01 -0.04 2.70 2.57 3n58C1 ASP 132 H -0.03 0.35 0.25 -0.55 8.40 8.43 3n58C1 ASP 132 HA -0.02 -0.17 0.85 -0.75 4.63 4.54 3n58C1 ASP 132 HB2 0.04 0.14 0.05 -0.04 2.71 2.90 3n58C1 ASP 132 HB3 -0.06 0.08 0.38 -0.04 2.70 3.05 3n58C1 GLY 133 H -0.13 0.05 0.17 -0.55 8.43 7.98 3n58C1 GLY 133 HA2 -0.58 -0.09 0.37 -0.51 4.01 3.20 3n58C1 GLY 133 HA3 -0.36 0.31 0.90 -0.51 4.01 4.36 3n58C1 GLY 134 H 0.01 0.01 -0.11 -0.55 8.43 7.80 3n58C1 GLY 134 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 3n58C1 GLY 134 HA3 0.10 0.27 0.52 -0.51 4.01 4.39 3n58C1 ASP 135 H 0.18 0.07 -0.27 -0.55 8.40 7.84 3n58C1 ASP 135 HA 0.42 0.15 0.34 -0.75 4.63 4.78 3n58C1 ASP 135 HB2 0.19 -0.04 0.07 -0.04 2.71 2.88 3n58C1 ASP 135 HB3 0.11 0.12 -0.08 -0.04 2.70 2.81 3n58C1 ALA 136 H 0.15 -0.04 -0.13 -0.55 8.40 7.84 3n58C1 ALA 136 HA 0.39 0.20 0.39 -0.75 4.34 4.56 3n58C1 ALA 136 HB3 0.16 0.03 -0.03 -0.04 1.41 1.52 3n58C1 THR 137 H 0.19 -0.14 -0.32 -0.55 8.28 7.47 3n58C1 THR 137 HA 0.24 0.20 0.35 -0.75 4.39 4.43 3n58C1 THR 137 HB 0.15 -0.07 0.05 -0.04 4.32 4.42 3n58C1 THR 137 HG23 0.22 0.05 -0.16 -0.04 1.22 1.29 3n58C1 MET 138 H 0.20 0.57 -0.06 -0.55 8.47 8.63 3n58C1 MET 138 HA 0.10 0.06 0.36 -0.75 4.52 4.29 3n58C1 MET 138 HB2 0.15 -0.02 0.08 -0.04 2.15 2.31 3n58C1 MET 138 HB3 0.24 0.03 0.10 -0.04 2.03 2.36 3n58C1 MET 138 HG2 0.09 0.04 -0.34 -0.04 2.63 2.37 3n58C1 MET 138 HG3 0.07 0.01 -0.01 -0.04 2.56 2.59 3n58C1 MET 138 HE3 0.26 -0.02 -0.07 -0.04 2.10 2.24 3n58C1 TYR 139 H 0.36 0.33 -0.45 -0.55 8.29 7.98 3n58C1 TYR 139 HA -0.03 -0.02 0.31 -0.75 4.56 4.07 3n58C1 TYR 139 HB2 0.36 -0.01 0.09 -0.04 3.06 3.46 3n58C1 TYR 139 HB3 0.28 0.15 0.10 -0.04 2.98 3.46 3n58C1 TYR 139 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 3n58C1 TYR 139 HE2 0.13 0.03 -0.14 -0.04 6.85 6.83 3n58C1 ILE 140 H 0.15 0.41 -0.16 -0.55 8.25 8.10 3n58C1 ILE 140 HA 0.01 0.03 0.43 -0.75 4.18 3.90 3n58C1 ILE 140 HB 0.07 0.09 0.12 -0.04 1.89 2.13 3n58C1 ILE 140 HG12 -0.08 0.19 0.08 -0.04 1.49 1.64 3n58C1 ILE 140 HG13 -0.23 0.03 -0.06 -0.04 1.21 0.91 3n58C1 ILE 140 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.68 3n58C1 ILE 140 HD13 -0.94 -0.01 -0.07 -0.04 0.88 -0.18 3n58C1 LEU 141 H 0.03 0.43 -0.15 -0.55 8.37 8.13 3n58C1 LEU 141 HA -0.04 0.09 0.26 -0.75 4.35 3.92 3n58C1 LEU 141 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 3n58C1 LEU 141 HB3 -0.04 0.04 0.02 -0.04 1.64 1.62 3n58C1 LEU 141 HG 0.12 0.09 0.03 -0.04 1.64 1.85 3n58C1 LEU 141 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 3n58C1 LEU 141 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 3n58C1 ILE 142 H -0.10 0.66 -0.03 -0.55 8.25 8.22 3n58C1 ILE 142 HA -0.14 0.08 0.62 -0.75 4.18 3.99 3n58C1 ILE 142 HB -0.15 0.06 0.06 -0.04 1.89 1.82 3n58C1 ILE 142 HG12 -0.05 -0.00 0.00 -0.04 1.49 1.40 3n58C1 ILE 142 HG13 -0.02 0.11 0.07 -0.04 1.21 1.32 3n58C1 ILE 142 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.57 3n58C1 ILE 142 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 3n58C1 GLY 143 H -0.50 0.47 -0.19 -0.55 8.43 7.66 3n58C1 GLY 143 HA2 -1.02 -0.01 0.43 -0.51 4.01 2.90 3n58C1 GLY 143 HA3 -2.04 0.13 0.34 -0.51 4.01 1.94 3n58C1 ALA 144 H -0.23 0.70 -0.14 -0.55 8.40 8.18 3n58C1 ALA 144 HA -0.03 -0.11 0.21 -0.75 4.34 3.66 3n58C1 ALA 144 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.34 3n58C1 ARG 145 H -0.15 0.38 -0.35 -0.55 8.46 7.79 3n58C1 ARG 145 HA -0.08 0.07 0.49 -0.75 4.34 4.07 3n58C1 ARG 145 HB2 -0.13 0.08 0.13 -0.04 1.90 1.94 3n58C1 ARG 145 HB3 -0.09 -0.09 -0.02 -0.04 1.80 1.56 3n58C1 ARG 145 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 3n58C1 ARG 145 HG3 -0.08 0.05 0.05 -0.04 1.67 1.65 3n58C1 ARG 145 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 3n58C1 ARG 145 HD3 -0.08 0.05 -0.02 -0.04 3.22 3.13 3n58C1 ALA 146 H -0.22 0.57 -0.16 -0.55 8.40 8.05 3n58C1 ALA 146 HA -0.15 0.19 0.52 -0.75 4.34 4.15 3n58C1 ALA 146 HB3 -0.24 0.02 0.09 -0.04 1.41 1.24 3n58C1 GLU 147 H -0.12 0.41 -0.28 -0.55 8.60 8.06 3n58C1 GLU 147 HA -0.02 0.04 0.38 -0.75 4.29 3.94 3n58C1 GLU 147 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3n58C1 GLU 147 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 3n58C1 GLU 147 HG2 0.04 0.04 0.12 -0.04 2.34 2.50 3n58C1 GLU 147 HG3 0.08 0.05 0.07 -0.04 2.34 2.49 3n58C1 ALA 148 H -0.06 0.29 -0.32 -0.55 8.40 7.76 3n58C1 ALA 148 HA -0.03 0.09 0.65 -0.75 4.34 4.30 3n58C1 ALA 148 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 3n58C1 GLY 149 H -0.06 0.39 -0.64 -0.55 8.43 7.57 3n58C1 GLY 149 HA2 -0.05 0.01 0.25 -0.51 4.01 3.71 3n58C1 GLY 149 HA3 -0.04 0.09 0.61 -0.51 4.01 4.16 3n58C1 GLU 150 H -0.07 0.36 -0.12 -0.55 8.60 8.23 3n58C1 GLU 150 HA -0.06 0.00 0.39 -0.75 4.29 3.87 3n58C1 GLU 150 HB2 -0.07 0.11 0.05 -0.04 2.09 2.14 3n58C1 GLU 150 HB3 -0.09 -0.10 -0.21 -0.04 1.99 1.54 3n58C1 GLU 150 HG2 -0.06 -0.06 -0.08 -0.04 2.34 2.10 3n58C1 GLU 150 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.26 3n58C1 ASP 151 H -0.07 0.13 0.11 -0.55 8.40 8.03 3n58C1 ASP 151 HA -0.11 0.12 0.68 -0.75 4.63 4.57 3n58C1 ASP 151 HB2 -0.06 0.10 0.10 -0.04 2.71 2.81 3n58C1 ASP 151 HB3 -0.06 -0.00 0.22 -0.04 2.70 2.81 3n58C1 VAL 152 H -0.19 0.32 0.08 -0.55 8.24 7.90 3n58C1 VAL 152 HA -0.16 0.23 0.84 -0.75 4.13 4.28 3n58C1 VAL 152 HB -0.17 -0.04 0.08 -0.04 2.12 1.96 3n58C1 VAL 152 HG13 -0.10 -0.01 -0.33 -0.04 0.97 0.50 3n58C1 VAL 152 HG23 -0.22 0.07 -0.14 -0.04 0.95 0.61 3n58C1 LEU 153 H -0.32 0.09 -0.05 -0.55 8.37 7.55 3n58C1 LEU 153 HA -1.88 0.22 0.85 -0.75 4.35 2.79 3n58C1 LEU 153 HB2 -0.33 0.02 0.02 -0.04 1.64 1.31 3n58C1 LEU 153 HB3 -0.52 -0.02 0.13 -0.04 1.64 1.19 3n58C1 LEU 153 HG -0.37 -0.10 -0.20 -0.04 1.64 0.93 3n58C1 LEU 153 HD13 -0.21 0.02 -0.05 -0.04 0.93 0.65 3n58C1 LEU 153 HD23 -0.55 0.06 -0.15 -0.04 0.89 0.21 3n58C1 SER 154 H -0.24 0.10 -0.25 -0.55 8.46 7.53 3n58C1 SER 154 HA -0.03 0.19 0.75 -0.75 4.49 4.65 3n58C1 SER 154 HB2 -0.05 0.07 -0.09 -0.04 3.95 3.83 3n58C1 SER 154 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.89 3n58C1 ASN 155 H 0.02 0.10 0.06 -0.55 8.53 8.17 3n58C1 ASN 155 HA 0.04 0.04 0.28 -0.75 4.76 4.37 3n58C1 PRO 156 HA 0.07 0.05 0.47 -0.51 4.44 4.52 3n58C1 PRO 156 HB2 -0.04 -0.00 -0.02 -0.04 2.28 2.18 3n58C1 PRO 156 HB3 -0.25 -0.09 -0.13 -0.04 2.02 1.50 3n58C1 PRO 156 HG2 0.10 0.01 -0.02 -0.04 2.03 2.09 3n58C1 PRO 156 HG3 0.48 0.17 -0.18 -0.04 2.03 2.45 3n58C1 PRO 156 HD2 0.07 0.07 0.03 -0.04 3.68 3.81 3n58C1 PRO 156 HD3 0.14 0.01 -0.38 -0.04 3.65 3.38 3n58C1 GLN 157 H -0.03 0.13 0.18 -0.55 8.47 8.21 3n58C1 GLN 157 HA -0.01 0.16 0.40 -0.75 4.36 4.15 3n58C1 SER 158 H -0.11 0.02 -0.08 -0.55 8.46 7.75 3n58C1 SER 158 HA -0.04 0.36 0.91 -0.75 4.49 4.96 3n58C1 SER 158 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.90 3n58C1 SER 158 HB3 -0.05 0.14 -0.13 -0.04 3.93 3.85 3n58C1 GLU 159 H -0.04 0.21 0.14 -0.55 8.60 8.37 3n58C1 GLU 159 HA -0.04 0.19 0.49 -0.75 4.29 4.18 3n58C1 GLU 159 HB2 -0.03 0.13 0.13 -0.04 2.09 2.28 3n58C1 GLU 159 HB3 -0.02 -0.09 0.18 -0.04 1.99 2.02 3n58C1 GLU 159 HG2 -0.01 -0.06 -0.29 -0.04 2.34 1.93 3n58C1 GLU 159 HG3 -0.02 0.07 0.00 -0.04 2.34 2.36 3n58C1 GLU 160 H -0.03 0.10 -0.05 -0.55 8.60 8.08 3n58C1 GLU 160 HA 0.07 0.07 0.26 -0.75 4.29 3.94 3n58C1 GLU 161 H -0.14 -0.00 -0.62 -0.55 8.60 7.29 3n58C1 GLU 161 HA -0.39 0.11 0.42 -0.75 4.29 3.68 3n58C1 GLU 161 HB2 -0.22 -0.14 0.06 -0.04 2.09 1.75 3n58C1 GLU 161 HB3 -0.39 0.06 0.03 -0.04 1.99 1.65 3n58C1 GLU 161 HG2 -1.02 0.14 -0.03 -0.04 2.34 1.38 3n58C1 GLU 161 HG3 -0.33 0.01 0.01 -0.04 2.34 2.00 3n58C1 GLU 162 H -0.23 0.52 -0.02 -0.55 8.60 8.33 3n58C1 GLU 162 HA -0.21 0.10 0.50 -0.75 4.29 3.92 3n58C1 VAL 163 H -0.09 0.43 -0.26 -0.55 8.24 7.76 3n58C1 VAL 163 HA -0.02 0.05 0.25 -0.75 4.13 3.66 3n58C1 VAL 163 HB 0.19 0.08 -0.06 -0.04 2.12 2.29 3n58C1 VAL 163 HG13 0.14 -0.03 -0.17 -0.04 0.97 0.86 3n58C1 VAL 163 HG23 0.04 0.07 -0.05 -0.04 0.95 0.96 3n58C1 LEU 164 H -0.34 0.38 -0.18 -0.55 8.37 7.68 3n58C1 LEU 164 HA -1.19 0.01 0.53 -0.75 4.35 2.94 3n58C1 LEU 164 HB2 -1.33 -0.08 0.10 -0.04 1.64 0.29 3n58C1 LEU 164 HB3 -0.57 0.08 0.21 -0.04 1.64 1.31 3n58C1 LEU 164 HG -0.22 0.08 -0.39 -0.04 1.64 1.07 3n58C1 LEU 164 HD13 -0.98 -0.01 -0.01 -0.04 0.93 -0.10 3n58C1 LEU 164 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 3n58C1 PHE 165 H -0.28 0.55 -0.17 -0.55 8.34 7.89 3n58C1 PHE 165 HA -0.16 0.04 0.44 -0.75 4.62 4.18 3n58C1 PHE 165 HB2 -0.09 0.09 0.23 -0.04 3.15 3.34 3n58C1 PHE 165 HB3 -0.09 0.02 0.05 -0.04 3.06 3.00 3n58C1 PHE 165 HD2 -0.13 -0.03 -0.13 -0.04 7.28 6.95 3n58C1 PHE 165 HE2 -0.09 0.04 -0.21 -0.04 7.38 7.07 3n58C1 PHE 165 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.14 3n58C1 ALA 166 H 0.04 0.60 0.02 -0.55 8.40 8.51 3n58C1 ALA 166 HA 0.04 0.04 0.42 -0.75 4.34 4.08 3n58C1 ALA 166 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3n58C1 GLN 167 H -0.02 0.37 -0.43 -0.55 8.47 7.85 3n58C1 GLN 167 HA 0.07 0.04 0.45 -0.75 4.36 4.16 3n58C1 GLN 167 HB2 0.08 -0.05 0.03 -0.04 2.15 2.16 3n58C1 GLN 167 HB3 -0.03 0.11 0.12 -0.04 2.02 2.18 3n58C1 GLN 167 HG2 0.07 0.01 -0.14 -0.04 2.40 2.29 3n58C1 GLN 167 HG3 0.34 0.02 -0.38 -0.04 2.39 2.34 3n58C1 GLN 167 HE21 0.03 0.04 -0.03 -0.04 6.97 6.96 3n58C1 GLN 167 HE22 0.19 0.00 -0.03 -0.04 7.69 7.80 3n58C1 ILE 168 H 0.06 0.47 -0.08 -0.55 8.25 8.16 3n58C1 ILE 168 HA 0.29 0.04 0.58 -0.75 4.18 4.33 3n58C1 ILE 168 HB -0.09 0.13 0.17 -0.04 1.89 2.07 3n58C1 ILE 168 HG12 -0.49 0.00 0.07 -0.04 1.49 1.03 3n58C1 ILE 168 HG13 0.02 0.11 0.10 -0.04 1.21 1.40 3n58C1 ILE 168 HG23 -0.47 -0.01 -0.10 -0.04 0.93 0.31 3n58C1 ILE 168 HD13 -0.21 -0.03 -0.10 -0.04 0.88 0.50 3n58C1 LYS 169 H 0.03 0.51 -0.19 -0.55 8.42 8.22 3n58C1 LYS 169 HA 0.02 0.04 0.44 -0.75 4.32 4.07 3n58C1 LYS 169 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 3n58C1 LYS 169 HB3 0.01 -0.03 0.00 -0.04 1.79 1.74 3n58C1 LYS 169 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.38 3n58C1 LYS 169 HG3 -0.04 0.04 0.00 -0.04 1.46 1.42 3n58C1 LYS 169 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 3n58C1 LYS 169 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3n58C1 LYS 169 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 3n58C1 LYS 169 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 3n58C1 LYS 170 H 0.06 0.44 -0.15 -0.55 8.42 8.21 3n58C1 LYS 170 HA 0.02 0.03 0.36 -0.75 4.32 3.98 3n58C1 LYS 170 HB2 0.04 0.09 0.09 -0.04 1.87 2.06 3n58C1 LYS 170 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 3n58C1 LYS 170 HG2 0.02 -0.05 0.03 -0.04 1.46 1.41 3n58C1 LYS 170 HG3 0.04 0.40 0.13 -0.04 1.46 1.99 3n58C1 LYS 170 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 3n58C1 LYS 170 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3n58C1 LYS 170 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 3n58C1 LYS 170 HE3 0.03 0.00 -0.26 -0.04 2.99 2.72 3n58C1 ARG 171 H 0.12 0.41 -0.26 -0.55 8.46 8.17 3n58C1 ARG 171 HA -0.07 0.05 0.43 -0.75 4.34 4.00 3n58C1 ARG 171 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 3n58C1 ARG 171 HB3 0.25 0.06 0.13 -0.04 1.80 2.20 3n58C1 ARG 171 HG2 -0.86 -0.02 -0.05 -0.04 1.67 0.70 3n58C1 ARG 171 HG3 -0.62 -0.05 -0.22 -0.04 1.67 0.74 3n58C1 ARG 171 HD2 -1.01 0.03 -0.02 -0.04 3.22 2.18 3n58C1 ARG 171 HD3 -0.30 -0.06 0.15 -0.04 3.22 2.96 3n58C1 MET 172 H 0.19 0.51 -0.16 -0.55 8.47 8.47 3n58C1 MET 172 HA 0.15 -0.05 0.42 -0.75 4.52 4.29 3n58C1 MET 172 HB2 0.08 0.11 0.13 -0.04 2.15 2.42 3n58C1 MET 172 HB3 0.08 -0.04 0.00 -0.04 2.03 2.03 3n58C1 MET 172 HG2 0.30 -0.14 0.04 -0.04 2.63 2.79 3n58C1 MET 172 HG3 0.30 0.31 0.11 -0.04 2.56 3.25 3n58C1 MET 172 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.90 3n58C1 ALA 173 H 0.04 0.37 -0.33 -0.55 8.40 7.94 3n58C1 ALA 173 HA 0.02 0.03 0.42 -0.75 4.34 4.05 3n58C1 ALA 173 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3n58C1 ALA 174 H -0.00 0.50 -0.05 -0.55 8.40 8.30 3n58C1 ALA 174 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 3n58C1 ALA 174 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 3n58C1 THR 175 H -0.03 0.48 -0.24 -0.55 8.28 7.93 3n58C1 THR 175 HA 0.00 0.19 0.73 -0.75 4.39 4.57 3n58C1 THR 175 HB 0.02 -0.00 0.01 -0.04 4.32 4.30 3n58C1 THR 175 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.01 3n58C1 PRO 176 HA 0.05 0.01 0.56 -0.51 4.44 4.56 3n58C1 PRO 176 HB2 0.02 -0.04 0.03 -0.04 2.28 2.26 3n58C1 PRO 176 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 3n58C1 PRO 176 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3n58C1 PRO 176 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3n58C1 PRO 176 HD2 0.01 0.09 0.12 -0.04 3.68 3.87 3n58C1 PRO 176 HD3 0.01 0.29 -0.13 -0.04 3.65 3.78 3n58C1 GLY 177 H 0.07 0.09 0.24 -0.55 8.43 8.29 3n58C1 GLY 177 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 3n58C1 GLY 177 HA3 0.02 0.23 0.59 -0.51 4.01 4.34 3n58C1 PHE 178 H 0.11 0.41 -0.14 -0.55 8.34 8.17 3n58C1 PHE 178 HA -0.09 0.14 0.27 -0.75 4.62 4.19 3n58C1 PHE 178 HB2 -0.17 0.13 0.05 -0.04 3.15 3.12 3n58C1 PHE 178 HB3 -0.36 0.01 0.11 -0.04 3.06 2.78 3n58C1 PHE 178 HD2 -0.98 -0.02 -0.09 -0.04 7.28 6.15 3n58C1 PHE 178 HE2 -0.36 0.05 -0.10 -0.04 7.38 6.93 3n58C1 PHE 178 HZ -0.19 -0.02 -0.07 -0.04 7.32 6.99 3n58C1 PHE 179 H -0.01 0.12 -0.07 -0.55 8.34 7.83 3n58C1 PHE 179 HA -0.63 0.10 0.37 -0.75 4.62 3.70 3n58C1 PHE 179 HB2 -0.11 -0.00 -0.13 -0.04 3.15 2.87 3n58C1 PHE 179 HB3 -0.19 0.07 -0.10 -0.04 3.06 2.80 3n58C1 PHE 179 HD2 -0.16 0.01 0.03 -0.04 7.28 7.12 3n58C1 PHE 179 HE2 -0.71 0.05 -0.04 -0.04 7.38 6.64 3n58C1 PHE 179 HZ -0.23 -0.02 0.06 -0.04 7.32 7.09 3n58C1 THR 180 H 0.02 0.05 -0.28 -0.55 8.28 7.52 3n58C1 THR 180 HA -0.03 0.04 0.29 -0.75 4.39 3.94 3n58C1 THR 180 HB -0.02 0.11 0.11 -0.04 4.32 4.47 3n58C1 THR 180 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3n58C1 LYS 181 H -0.10 0.50 -0.17 -0.55 8.42 8.09 3n58C1 LYS 181 HA -0.06 0.01 0.36 -0.75 4.32 3.88 3n58C1 LYS 181 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.88 3n58C1 LYS 181 HB3 -0.12 0.16 0.18 -0.04 1.79 1.97 3n58C1 LYS 181 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.41 3n58C1 LYS 181 HG3 -0.07 -0.01 -0.15 -0.04 1.46 1.20 3n58C1 LYS 181 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.65 3n58C1 LYS 181 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 3n58C1 LYS 181 HE2 -0.02 0.02 0.03 -0.04 2.99 2.97 3n58C1 LYS 181 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 3n58C1 GLN 182 H -0.34 0.37 -0.31 -0.55 8.47 7.64 3n58C1 GLN 182 HA -0.16 0.11 0.51 -0.75 4.36 4.06 3n58C1 GLN 182 HB2 -0.71 0.05 0.09 -0.04 2.15 1.54 3n58C1 GLN 182 HB3 -0.75 0.01 0.14 -0.04 2.02 1.38 3n58C1 GLN 182 HG2 -0.55 -0.06 -0.02 -0.04 2.40 1.72 3n58C1 GLN 182 HG3 -0.24 -0.03 -0.19 -0.04 2.39 1.88 3n58C1 GLN 182 HE21 0.09 0.44 0.06 -0.04 6.97 7.52 3n58C1 GLN 182 HE22 -0.02 -0.07 0.10 -0.04 7.69 7.66 3n58C1 ARG 183 H -0.13 0.60 -0.03 -0.55 8.46 8.35 3n58C1 ARG 183 HA 0.08 -0.05 0.42 -0.75 4.34 4.03 3n58C1 ARG 183 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.84 3n58C1 ARG 183 HB3 -0.01 0.18 0.14 -0.04 1.80 2.07 3n58C1 ARG 183 HG2 0.08 0.08 -0.24 -0.04 1.67 1.55 3n58C1 ARG 183 HG3 0.11 -0.09 -0.02 -0.04 1.67 1.62 3n58C1 ARG 183 HD2 -0.02 -0.09 -0.05 -0.04 3.22 3.03 3n58C1 ARG 183 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.15 3n58C1 ALA 184 H -0.03 0.29 -0.32 -0.55 8.40 7.79 3n58C1 ALA 184 HA 0.05 0.11 0.46 -0.75 4.34 4.20 3n58C1 ALA 184 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 3n58C1 ALA 185 H -0.04 0.12 -0.34 -0.55 8.40 7.59 3n58C1 ALA 185 HA -0.03 0.04 0.44 -0.75 4.34 4.04 3n58C1 ALA 185 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 3n58C1 ILE 186 H -0.06 0.20 -0.49 -0.55 8.25 7.36 3n58C1 ILE 186 HA -0.12 -0.03 0.24 -0.75 4.18 3.52 3n58C1 ILE 186 HB -0.57 0.13 0.01 -0.04 1.89 1.41 3n58C1 ILE 186 HG12 -0.10 0.50 0.04 -0.04 1.49 1.89 3n58C1 ILE 186 HG13 -0.21 -0.17 -0.10 -0.04 1.21 0.68 3n58C1 ILE 186 HG23 -0.84 -0.06 -0.34 -0.04 0.93 -0.35 3n58C1 ILE 186 HD13 0.03 -0.04 -0.33 -0.04 0.88 0.50 3n58C1 LYS 187 H -0.07 0.62 0.38 -0.55 8.42 8.79 3n58C1 LYS 187 HA -0.02 0.09 0.61 -0.75 4.32 4.24 3n58C1 LYS 187 HB2 0.02 0.07 0.27 -0.04 1.87 2.20 3n58C1 LYS 187 HB3 -0.03 0.03 0.15 -0.04 1.79 1.91 3n58C1 LYS 187 HG2 -0.05 -0.07 0.12 -0.04 1.46 1.42 3n58C1 LYS 187 HG3 -0.02 0.12 0.19 -0.04 1.46 1.71 3n58C1 LYS 187 HD2 0.06 -0.04 0.12 -0.04 1.69 1.80 3n58C1 LYS 187 HD3 -0.03 -0.02 0.14 -0.04 1.68 1.72 3n58C1 LYS 187 HE2 -0.13 -0.03 0.07 -0.04 2.99 2.86 3n58C1 LYS 187 HE3 -0.38 0.00 0.07 -0.04 2.99 2.64 3n58C1 GLY 188 H -0.18 0.11 -0.02 -0.55 8.43 7.80 3n58C1 GLY 188 HA2 -0.02 0.21 0.41 -0.51 4.01 4.10 3n58C1 GLY 188 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 3n58C1 VAL 189 H 0.05 0.62 0.32 -0.55 8.24 8.67 3n58C1 VAL 189 HA -0.04 0.33 1.07 -0.75 4.13 4.73 3n58C1 VAL 189 HB 0.00 0.08 -0.13 -0.04 2.12 2.03 3n58C1 VAL 189 HG13 0.23 0.01 -0.05 -0.04 0.97 1.12 3n58C1 VAL 189 HG23 0.05 -0.06 -0.21 -0.04 0.95 0.68 3n58C1 THR 190 H -0.02 0.53 0.33 -0.55 8.28 8.57 3n58C1 THR 190 HA 0.01 0.21 1.05 -0.75 4.39 4.91 3n58C1 THR 190 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 3n58C1 THR 190 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.95 3n58C1 GLU 191 H 0.02 0.66 0.32 -0.55 8.60 9.06 3n58C1 GLU 191 HA 0.01 0.25 1.08 -0.75 4.29 4.88 3n58C1 GLU 191 HB2 0.01 0.10 -0.13 -0.04 2.09 2.04 3n58C1 GLU 191 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 3n58C1 GLU 191 HG2 -0.02 0.12 -0.49 -0.04 2.34 1.91 3n58C1 GLU 191 HG3 -0.01 -0.06 -0.33 -0.04 2.34 1.90 3n58C1 GLU 192 H 0.02 0.23 0.34 -0.55 8.60 8.63 3n58C1 GLU 192 HA 0.07 0.14 0.32 -0.75 4.29 4.08 3n58C1 GLU 192 HB2 0.12 0.18 0.10 -0.04 2.09 2.45 3n58C1 GLU 192 HB3 0.06 -0.16 0.36 -0.04 1.99 2.21 3n58C1 GLU 192 HG2 0.17 -0.02 -0.02 -0.04 2.34 2.42 3n58C1 GLU 192 HG3 0.10 -0.08 -0.29 -0.04 2.34 2.03 3n58C1 THR 193 H -0.02 -0.05 0.15 -0.55 8.28 7.81 3n58C1 THR 193 HA 0.02 0.37 1.02 -0.75 4.39 5.04 3n58C1 THR 193 HB 0.03 0.11 -0.06 -0.04 4.32 4.36 3n58C1 THR 193 HG23 -0.25 -0.10 -0.01 -0.04 1.22 0.82 3n58C1 THR 194 H 0.01 0.24 0.20 -0.55 8.28 8.19 3n58C1 THR 194 HA 0.03 0.12 0.30 -0.75 4.39 4.10 3n58C1 THR 194 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 3n58C1 THR 194 HG23 0.04 0.04 0.02 -0.04 1.22 1.28 3n58C1 THR 195 H -0.07 0.03 -0.08 -0.55 8.28 7.62 3n58C1 THR 195 HA 0.02 0.17 0.42 -0.75 4.39 4.25 3n58C1 THR 195 HB -0.29 -0.11 0.15 -0.04 4.32 4.03 3n58C1 THR 195 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.14 3n58C1 GLY 196 H -0.16 -0.01 -0.22 -0.55 8.43 7.50 3n58C1 GLY 196 HA2 -0.03 0.25 0.20 -0.51 4.01 3.92 3n58C1 GLY 196 HA3 -0.08 -0.26 0.23 -0.51 4.01 3.39 3n58C1 VAL 197 H -0.02 0.46 -0.09 -0.55 8.24 8.04 3n58C1 VAL 197 HA -0.10 0.06 0.35 -0.75 4.13 3.69 3n58C1 VAL 197 HB 0.05 0.05 0.08 -0.04 2.12 2.26 3n58C1 VAL 197 HG13 0.06 0.03 -0.16 -0.04 0.97 0.86 3n58C1 VAL 197 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 3n58C1 ASN 198 H 0.06 0.55 -0.06 -0.55 8.53 8.54 3n58C1 ASN 198 HA 0.23 0.05 0.49 -0.75 4.76 4.77 3n58C1 ASN 198 HB2 0.10 -0.01 0.13 -0.04 2.88 3.06 3n58C1 ASN 198 HB3 0.08 0.09 0.14 -0.04 2.79 3.06 3n58C1 ASN 198 HD21 0.08 0.02 -0.04 -0.04 7.03 7.04 3n58C1 ASN 198 HD22 0.09 0.01 -0.05 -0.04 7.74 7.75 3n58C1 ARG 199 H 0.05 0.37 -0.22 -0.55 8.46 8.11 3n58C1 ARG 199 HA 0.07 0.04 0.48 -0.75 4.34 4.18 3n58C1 ARG 199 HB2 0.06 0.10 0.18 -0.04 1.90 2.20 3n58C1 ARG 199 HB3 0.07 0.00 -0.03 -0.04 1.80 1.79 3n58C1 ARG 199 HG2 0.10 0.01 0.04 -0.04 1.67 1.79 3n58C1 ARG 199 HG3 0.12 -0.02 0.06 -0.04 1.67 1.79 3n58C1 ARG 199 HD2 0.17 0.02 0.01 -0.04 3.22 3.37 3n58C1 ARG 199 HD3 0.15 -0.04 0.05 -0.04 3.22 3.33 3n58C1 LEU 200 H -0.03 0.34 -0.20 -0.55 8.37 7.93 3n58C1 LEU 200 HA -0.04 0.07 0.49 -0.75 4.35 4.12 3n58C1 LEU 200 HB2 -0.26 0.15 0.20 -0.04 1.64 1.69 3n58C1 LEU 200 HB3 -0.21 0.01 -0.03 -0.04 1.64 1.38 3n58C1 LEU 200 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 3n58C1 LEU 200 HD13 -0.06 -0.04 -0.11 -0.04 0.93 0.68 3n58C1 LEU 200 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3n58C1 TYR 201 H -0.04 0.45 -0.08 -0.55 8.29 8.08 3n58C1 TYR 201 HA 0.01 0.03 0.43 -0.75 4.56 4.27 3n58C1 TYR 201 HB2 0.02 0.05 0.15 -0.04 3.06 3.24 3n58C1 TYR 201 HB3 0.01 0.01 0.02 -0.04 2.98 2.98 3n58C1 TYR 201 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.05 3n58C1 TYR 201 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 3n58C1 GLN 202 H 0.11 0.46 -0.17 -0.55 8.47 8.33 3n58C1 GLN 202 HA 0.06 0.04 0.50 -0.75 4.36 4.20 3n58C1 LEU 203 H 0.02 0.45 -0.22 -0.55 8.37 8.08 3n58C1 LEU 203 HA -0.00 0.05 0.32 -0.75 4.35 3.96 3n58C1 LEU 203 HB2 -0.03 0.11 0.15 -0.04 1.64 1.84 3n58C1 LEU 203 HB3 -0.05 -0.01 -0.27 -0.04 1.64 1.27 3n58C1 LEU 203 HG 0.01 -0.03 -0.00 -0.04 1.64 1.57 3n58C1 LEU 203 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 3n58C1 LEU 203 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.74 3n58C1 GLN 204 H 0.02 0.57 -0.06 -0.55 8.47 8.45 3n58C1 GLN 204 HA -0.01 0.04 0.37 -0.75 4.36 4.00 3n58C1 GLN 204 HB2 0.03 0.04 0.16 -0.04 2.15 2.33 3n58C1 GLN 204 HB3 0.10 0.02 0.14 -0.04 2.02 2.24 3n58C1 GLN 204 HG2 0.02 0.06 0.11 -0.04 2.40 2.55 3n58C1 GLN 204 HG3 0.01 0.08 0.17 -0.04 2.39 2.61 3n58C1 GLN 204 HE21 0.04 -0.02 0.01 -0.04 6.97 6.95 3n58C1 GLN 204 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 3n58C1 LYS 205 H 0.06 0.53 -0.16 -0.55 8.42 8.29 3n58C1 LYS 205 HA 0.02 0.01 0.39 -0.75 4.32 3.99 3n58C1 LYS 205 HB2 0.05 0.02 0.17 -0.04 1.87 2.07 3n58C1 LYS 205 HB3 0.03 0.10 0.12 -0.04 1.79 1.99 3n58C1 LYS 205 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 3n58C1 LYS 205 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 3n58C1 LYS 205 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 3n58C1 LYS 205 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3n58C1 LYS 205 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3n58C1 LYS 205 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 3n58C1 LYS 206 H 0.01 0.34 -0.46 -0.55 8.42 7.75 3n58C1 LYS 206 HA -0.00 0.12 0.74 -0.75 4.32 4.42 3n58C1 GLY 207 H -0.01 0.40 -0.27 -0.55 8.43 8.00 3n58C1 GLY 207 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 3n58C1 GLY 207 HA3 -0.02 0.03 0.48 -0.51 4.01 4.00 3n58C1 LEU 208 H -0.04 0.56 0.01 -0.55 8.37 8.35 3n58C1 LEU 208 HA -0.06 0.26 0.81 -0.75 4.35 4.61 3n58C1 LEU 208 HB2 -0.04 -0.08 -0.00 -0.04 1.64 1.48 3n58C1 LEU 208 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.58 3n58C1 LEU 208 HG -0.03 0.11 -0.42 -0.04 1.64 1.26 3n58C1 LEU 208 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 3n58C1 LEU 208 HD23 -0.04 0.05 -0.12 -0.04 0.89 0.73 3n58C1 LEU 209 H -0.08 0.11 -0.18 -0.55 8.37 7.68 3n58C1 LEU 209 HA -0.29 0.15 0.79 -0.75 4.35 4.25 3n58C1 LEU 209 HB2 -0.10 -0.15 -0.09 -0.04 1.64 1.26 3n58C1 LEU 209 HB3 -0.08 0.09 0.06 -0.04 1.64 1.67 3n58C1 LEU 209 HG -0.18 0.19 -0.23 -0.04 1.64 1.37 3n58C1 LEU 209 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 3n58C1 LEU 209 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.61 3n58C1 PRO 210 HA -0.12 0.14 0.54 -0.51 4.44 4.50 3n58C1 PRO 210 HB2 -0.05 0.12 0.03 -0.04 2.28 2.33 3n58C1 PRO 210 HB3 -0.11 -0.00 -0.04 -0.04 2.02 1.82 3n58C1 PRO 210 HG2 -0.43 0.09 -0.04 -0.04 2.03 1.61 3n58C1 PRO 210 HG3 -0.21 0.02 -0.01 -0.04 2.03 1.78 3n58C1 PRO 210 HD2 -1.50 0.03 0.11 -0.04 3.68 2.28 3n58C1 PRO 210 HD3 -0.43 0.29 0.28 -0.04 3.65 3.75 3n58C1 PHE 211 H -0.62 0.10 -0.19 -0.55 8.34 7.07 3n58C1 PHE 211 HA 0.03 0.19 0.45 -0.75 4.62 4.54 3n58C1 PHE 211 HB2 0.01 0.11 -0.17 -0.04 3.15 3.06 3n58C1 PHE 211 HB3 0.01 0.28 -0.04 -0.04 3.06 3.27 3n58C1 PHE 211 HD2 0.01 0.19 -0.31 -0.04 7.28 7.14 3n58C1 PHE 211 HE2 0.01 -0.08 -0.09 -0.04 7.38 7.18 3n58C1 PHE 211 HZ 0.03 -0.12 -0.08 -0.04 7.32 7.11 3n58C1 PRO 212 HA 0.20 0.05 0.64 -0.51 4.44 4.83 3n58C1 PRO 212 HB2 -0.07 -0.12 -0.00 -0.04 2.28 2.04 3n58C1 PRO 212 HB3 0.16 0.19 0.13 -0.04 2.02 2.46 3n58C1 PRO 212 HG2 0.00 0.07 0.21 -0.04 2.03 2.28 3n58C1 PRO 212 HG3 0.08 0.13 0.04 -0.04 2.03 2.25 3n58C1 PRO 212 HD2 0.18 0.33 0.21 -0.04 3.68 4.36 3n58C1 PRO 212 HD3 0.15 0.10 -0.01 -0.04 3.65 3.85 3n58C1 ALA 213 H 0.20 0.55 0.31 -0.55 8.40 8.91 3n58C1 ALA 213 HA 0.08 0.32 1.00 -0.75 4.34 4.99 3n58C1 ALA 213 HB3 0.06 -0.05 -0.03 -0.04 1.41 1.35 3n58C1 ILE 214 H 0.00 0.56 0.32 -0.55 8.25 8.59 3n58C1 ILE 214 HA 0.09 0.20 0.99 -0.75 4.18 4.71 3n58C1 ILE 214 HB -0.01 -0.07 0.15 -0.04 1.89 1.92 3n58C1 ILE 214 HG12 -0.16 0.03 -0.20 -0.04 1.49 1.12 3n58C1 ILE 214 HG13 -0.13 0.13 -0.03 -0.04 1.21 1.13 3n58C1 ILE 214 HG23 0.04 -0.04 -0.32 -0.04 0.93 0.57 3n58C1 ILE 214 HD13 -0.10 -0.00 -0.15 -0.04 0.88 0.59 3n58C1 ASN 215 H 0.08 1.11 0.30 -0.55 8.53 9.47 3n58C1 ASN 215 HA 0.01 -0.05 0.65 -0.75 4.76 4.62 3n58C1 ASN 215 HB2 -0.03 0.02 0.04 -0.04 2.88 2.88 3n58C1 ASN 215 HB3 0.09 0.25 0.19 -0.04 2.79 3.28 3n58C1 ASN 215 HD21 0.18 -0.05 -0.05 -0.04 7.03 7.07 3n58C1 ASN 215 HD22 0.23 0.15 -0.06 -0.04 7.74 8.02 3n58C1 VAL 216 H 0.04 0.50 0.32 -0.55 8.24 8.55 3n58C1 VAL 216 HA 0.05 0.08 0.48 -0.75 4.13 3.98 3n58C1 VAL 216 HB 0.06 0.10 -0.01 -0.04 2.12 2.23 3n58C1 VAL 216 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 3n58C1 VAL 216 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 3n58C1 ASN 217 H 0.05 0.20 -0.03 -0.55 8.53 8.20 3n58C1 ASN 217 HA 0.06 0.07 0.43 -0.75 4.76 4.57 3n58C1 ASN 217 HB2 0.04 -0.01 -0.30 -0.04 2.88 2.56 3n58C1 ASN 217 HB3 0.05 -0.00 -0.12 -0.04 2.79 2.68 3n58C1 ASN 217 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 3n58C1 ASN 217 HD22 0.06 0.10 -0.15 -0.04 7.74 7.72 3n58C1 ASP 218 H 0.07 0.14 -0.50 -0.55 8.40 7.57 3n58C1 ASP 218 HA 0.07 0.15 0.69 -0.75 4.63 4.79 3n58C1 ASP 218 HB2 0.11 0.05 0.03 -0.04 2.71 2.86 3n58C1 ASP 218 HB3 0.11 0.06 0.14 -0.04 2.70 2.97 3n58C1 SER 219 H 0.06 0.47 -0.21 -0.55 8.46 8.23 3n58C1 SER 219 HA 0.06 0.14 0.72 -0.75 4.49 4.65 3n58C1 SER 219 HB2 0.04 0.04 0.07 -0.04 3.95 4.05 3n58C1 SER 219 HB3 0.02 -0.11 0.05 -0.04 3.93 3.85 3n58C1 VAL 220 H 0.04 0.20 0.14 -0.55 8.24 8.07 3n58C1 VAL 220 HA 0.05 0.13 0.45 -0.75 4.13 4.01 3n58C1 VAL 220 HB -0.12 -0.04 0.06 -0.04 2.12 1.99 3n58C1 VAL 220 HG13 -0.37 0.02 -0.11 -0.04 0.97 0.48 3n58C1 VAL 220 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 3n58C1 THR 221 H 0.01 0.10 -0.10 -0.55 8.28 7.74 3n58C1 THR 221 HA 0.03 0.16 0.36 -0.75 4.39 4.19 3n58C1 THR 221 HB -0.33 0.03 0.08 -0.04 4.32 4.05 3n58C1 THR 221 HG23 -0.20 0.01 0.01 -0.04 1.22 0.99 3n58C1 LYS 222 H 0.07 0.22 -0.94 -0.55 8.42 7.21 3n58C1 LYS 222 HA 0.04 0.08 0.83 -0.75 4.32 4.52 3n58C1 LYS 222 HB2 0.04 -0.00 0.02 -0.04 1.87 1.88 3n58C1 LYS 222 HB3 0.06 0.30 0.22 -0.04 1.79 2.32 3n58C1 LYS 222 HG2 0.03 -0.10 0.09 -0.04 1.46 1.44 3n58C1 LYS 222 HG3 0.06 0.04 -0.12 -0.04 1.46 1.39 3n58C1 LYS 222 HD2 0.06 0.09 0.06 -0.04 1.69 1.85 3n58C1 LYS 222 HD3 0.06 -0.18 -0.30 -0.04 1.68 1.23 3n58C1 LYS 222 HE2 0.05 -0.09 0.01 -0.04 2.99 2.92 3n58C1 LYS 222 HE3 0.07 0.13 0.05 -0.04 2.99 3.19 3n58C1 SER 223 H 0.07 0.74 0.25 -0.55 8.46 8.98 3n58C1 SER 223 HA 0.04 -0.15 0.30 -0.75 4.49 3.93 3n58C1 SER 223 HB2 0.03 -0.16 0.10 -0.04 3.95 3.88 3n58C1 SER 223 HB3 0.05 0.31 0.25 -0.04 3.93 4.51 3n58C1 LYS 224 H 0.10 0.52 -0.10 -0.55 8.42 8.39 3n58C1 LYS 224 HA -0.14 0.08 0.58 -0.75 4.32 4.09 3n58C1 LYS 224 HB2 -0.04 0.18 0.09 -0.04 1.87 2.06 3n58C1 LYS 224 HB3 -0.23 0.03 0.17 -0.04 1.79 1.72 3n58C1 LYS 224 HG2 0.01 -0.12 0.04 -0.04 1.46 1.36 3n58C1 LYS 224 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 3n58C1 LYS 224 HD2 -0.07 -0.09 -0.04 -0.04 1.69 1.44 3n58C1 LYS 224 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 3n58C1 LYS 224 HE2 -0.02 0.11 0.07 -0.04 2.99 3.11 3n58C1 LYS 224 HE3 -0.10 -0.07 0.05 -0.04 2.99 2.83 3n58C1 PHE 225 H 0.16 0.32 -0.64 -0.55 8.34 7.62 3n58C1 PHE 225 HA 0.30 0.19 0.86 -0.75 4.62 5.21 3n58C1 PHE 225 HB2 0.00 0.07 -0.04 -0.04 3.15 3.14 3n58C1 PHE 225 HB3 0.07 -0.01 0.03 -0.04 3.06 3.11 3n58C1 PHE 225 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 3n58C1 PHE 225 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.19 3n58C1 PHE 225 HZ 0.04 0.02 -0.07 -0.04 7.32 7.26 3n58C1 ASP 226 H 0.17 0.31 0.12 -0.55 8.40 8.45 3n58C1 ASP 226 HA 0.06 -0.01 0.46 -0.75 4.63 4.38 3n58C1 ASP 226 HB2 0.05 0.06 0.17 -0.04 2.71 2.95 3n58C1 ASP 226 HB3 0.08 0.10 0.14 -0.04 2.70 2.99 3n58C1 ASN 227 H 0.04 0.36 -0.11 -0.55 8.53 8.28 3n58C1 ASN 227 HA 0.09 -0.04 0.11 -0.75 4.76 4.16 3n58C1 ASN 227 HB2 -0.02 0.42 0.13 -0.04 2.88 3.37 3n58C1 ASN 227 HB3 -0.00 -0.20 0.03 -0.04 2.79 2.58 3n58C1 ASN 227 HD21 0.04 -0.09 0.11 -0.04 7.03 7.04 3n58C1 ASN 227 HD22 0.02 -0.08 0.10 -0.04 7.74 7.74 3n58C1 LYS 228 H -0.12 0.12 -0.64 -0.55 8.42 7.22 3n58C1 LYS 228 HA -0.19 0.17 0.80 -0.75 4.32 4.35 3n58C1 LYS 228 HB2 -0.27 0.02 0.03 -0.04 1.87 1.60 3n58C1 LYS 228 HB3 -0.34 0.01 -0.08 -0.04 1.79 1.34 3n58C1 LYS 228 HG2 -0.88 0.16 -0.01 -0.04 1.46 0.69 3n58C1 LYS 228 HG3 -0.93 0.03 -0.19 -0.04 1.46 0.33 3n58C1 LYS 228 HD2 -0.32 -0.01 -0.16 -0.04 1.69 1.15 3n58C1 LYS 228 HD3 -0.29 -0.05 -0.04 -0.04 1.68 1.26 3n58C1 LYS 228 HE2 -0.45 0.04 -0.03 -0.04 2.99 2.51 3n58C1 LYS 228 HE3 -0.19 0.02 -0.07 -0.04 2.99 2.72 3n58C1 TYR 229 H -0.35 0.32 0.12 -0.55 8.29 7.83 3n58C1 TYR 229 HA -0.07 0.10 0.44 -0.75 4.56 4.28 3n58C1 TYR 229 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 3n58C1 TYR 229 HB3 -0.01 0.01 0.02 -0.04 2.98 2.96 3n58C1 TYR 229 HD2 -0.04 -0.07 0.10 -0.04 7.15 7.10 3n58C1 TYR 229 HE2 -0.43 0.06 0.05 -0.04 6.85 6.49 3n58C1 GLY 230 H -0.10 0.50 -0.01 -0.55 8.43 8.27 3n58C1 GLY 230 HA2 -0.41 -0.01 0.42 -0.51 4.01 3.50 3n58C1 GLY 230 HA3 -1.14 0.10 0.35 -0.51 4.01 2.81 3n58C1 CYS 231 H -0.22 0.32 -0.43 -0.55 8.50 7.62 3n58C1 CYS 231 HA 0.04 -0.09 0.36 -0.75 4.58 4.13 3n58C1 CYS 231 HB2 -0.06 0.23 0.06 -0.04 2.97 3.17 3n58C1 CYS 231 HB3 -0.00 -0.06 -0.04 -0.04 2.97 2.82 3n58C1 LYS 232 H -0.08 0.39 -0.31 -0.55 8.42 7.87 3n58C1 LYS 232 HA -0.02 0.11 0.44 -0.75 4.32 4.10 3n58C1 LYS 232 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 3n58C1 LYS 232 HB3 0.05 0.13 0.19 -0.04 1.79 2.11 3n58C1 LYS 232 HG2 0.04 0.01 -0.24 -0.04 1.46 1.23 3n58C1 LYS 232 HG3 0.02 -0.02 -0.19 -0.04 1.46 1.23 3n58C1 LYS 232 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.63 3n58C1 LYS 232 HD3 0.14 -0.04 -0.03 -0.04 1.68 1.71 3n58C1 LYS 232 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.93 3n58C1 LYS 232 HE3 0.05 0.09 -0.10 -0.04 2.99 2.99 3n58C1 GLU 233 H -0.04 0.46 -0.23 -0.55 8.60 8.24 3n58C1 GLU 233 HA 0.01 0.12 0.46 -0.75 4.29 4.13 3n58C1 GLU 233 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 3n58C1 GLU 233 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3n58C1 GLU 233 HG2 0.02 0.11 0.05 -0.04 2.34 2.48 3n58C1 GLU 233 HG3 0.01 -0.13 0.00 -0.04 2.34 2.19 3n58C1 SER 234 H 0.01 0.33 -0.07 -0.55 8.46 8.18 3n58C1 SER 234 HA 0.04 0.22 0.55 -0.75 4.49 4.55 3n58C1 SER 234 HB2 0.09 -0.10 -0.06 -0.04 3.95 3.83 3n58C1 SER 234 HB3 0.14 0.15 -0.25 -0.04 3.93 3.93 3n58C1 LEU 235 H 0.02 0.59 -0.04 -0.55 8.37 8.40 3n58C1 LEU 235 HA 0.02 -0.09 0.44 -0.75 4.35 3.97 3n58C1 LEU 235 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 3n58C1 LEU 235 HB3 -0.00 0.19 0.13 -0.04 1.64 1.92 3n58C1 LEU 235 HG -0.00 0.06 -0.43 -0.04 1.64 1.23 3n58C1 LEU 235 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 3n58C1 LEU 235 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3n58C1 VAL 236 H 0.01 0.30 -0.12 -0.55 8.24 7.87 3n58C1 VAL 236 HA 0.00 0.02 0.28 -0.75 4.13 3.68 3n58C1 VAL 236 HB 0.01 0.11 0.01 -0.04 2.12 2.21 3n58C1 VAL 236 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 3n58C1 VAL 236 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 3n58C1 ASP 237 H 0.02 0.17 -0.45 -0.55 8.40 7.59 3n58C1 ASP 237 HA 0.02 0.07 0.37 -0.75 4.63 4.34 3n58C1 ASP 237 HB2 0.03 0.24 0.17 -0.04 2.71 3.10 3n58C1 ASP 237 HB3 0.03 0.01 0.14 -0.04 2.70 2.83 3n58C1 GLY 238 H 0.02 0.55 -0.13 -0.55 8.43 8.32 3n58C1 GLY 238 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 3n58C1 GLY 238 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 3n58C1 ILE 239 H 0.00 0.47 -0.21 -0.55 8.25 7.96 3n58C1 ILE 239 HA -0.01 0.00 0.39 -0.75 4.18 3.81 3n58C1 ILE 239 HB -0.00 0.11 0.05 -0.04 1.89 2.01 3n58C1 ILE 239 HG12 -0.01 -0.08 -0.11 -0.04 1.49 1.25 3n58C1 ILE 239 HG13 -0.00 0.19 -0.08 -0.04 1.21 1.28 3n58C1 ILE 239 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 3n58C1 ILE 239 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 3n58C1 ARG 240 H 0.00 0.68 -0.14 -0.55 8.46 8.45 3n58C1 ARG 240 HA -0.00 -0.04 0.38 -0.75 4.34 3.93 3n58C1 ARG 240 HB2 0.01 0.12 0.17 -0.04 1.90 2.15 3n58C1 ARG 240 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 3n58C1 ARG 240 HG2 0.00 0.01 -0.02 -0.04 1.67 1.63 3n58C1 ARG 240 HG3 0.00 0.08 -0.03 -0.04 1.67 1.68 3n58C1 ARG 240 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 3n58C1 ARG 240 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3n58C1 ARG 241 H 0.01 0.55 -0.07 -0.55 8.46 8.39 3n58C1 ARG 241 HA 0.01 0.02 0.40 -0.75 4.34 4.02 3n58C1 ARG 241 HB2 0.01 0.14 0.13 -0.04 1.90 2.14 3n58C1 ARG 241 HB3 0.01 -0.02 0.10 -0.04 1.80 1.86 3n58C1 ARG 241 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 3n58C1 ARG 241 HG3 0.02 0.23 0.10 -0.04 1.67 1.97 3n58C1 ARG 241 HD2 0.03 0.14 0.12 -0.04 3.22 3.47 3n58C1 ARG 241 HD3 0.03 -0.03 0.04 -0.04 3.22 3.22 3n58C1 GLY 242 H -0.01 0.36 -0.30 -0.55 8.43 7.93 3n58C1 GLY 242 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 3n58C1 GLY 242 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.75 3n58C1 THR 243 H -0.01 0.27 -0.15 -0.55 8.28 7.84 3n58C1 THR 243 HA -0.01 0.19 0.80 -0.75 4.39 4.61 3n58C1 THR 243 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 3n58C1 THR 243 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 3n58C1 ASP 244 H -0.01 0.51 0.15 -0.55 8.40 8.51 3n58C1 ASP 244 HA -0.00 0.03 0.36 -0.75 4.63 4.27 3n58C1 ASP 244 HB2 -0.00 0.14 -0.03 -0.04 2.71 2.77 3n58C1 ASP 244 HB3 -0.00 -0.09 0.20 -0.04 2.70 2.77 3n58C1 VAL 245 H -0.01 -0.02 -0.31 -0.55 8.24 7.35 3n58C1 VAL 245 HA -0.01 0.10 0.33 -0.75 4.13 3.81 3n58C1 VAL 245 HB -0.01 0.01 -0.07 -0.04 2.12 2.01 3n58C1 VAL 245 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.64 3n58C1 VAL 245 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.92 3n58C1 MET 246 H -0.00 0.13 0.12 -0.55 8.47 8.17 3n58C1 MET 246 HA -0.00 0.03 0.62 -0.75 4.52 4.41 3n58C1 MET 246 HB2 -0.00 0.01 0.13 -0.04 2.15 2.24 3n58C1 MET 246 HB3 -0.00 0.02 0.10 -0.04 2.03 2.11 3n58C1 MET 246 HG2 -0.00 0.04 -0.01 -0.04 2.63 2.62 3n58C1 MET 246 HG3 0.00 -0.02 -0.12 -0.04 2.56 2.38 3n58C1 MET 246 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 3n58C1 MET 247 H 0.00 0.13 0.13 -0.55 8.47 8.17 3n58C1 MET 247 HA -0.00 0.09 0.59 -0.75 4.52 4.45 3n58C1 MET 247 HB2 0.01 0.15 0.06 -0.04 2.15 2.33 3n58C1 MET 247 HB3 0.01 -0.10 -0.21 -0.04 2.03 1.68 3n58C1 MET 247 HG2 0.00 0.11 -0.08 -0.04 2.63 2.61 3n58C1 MET 247 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 3n58C1 MET 247 HE3 -0.00 -0.01 -0.14 -0.04 2.10 1.90 3n58C1 ALA 248 H 0.00 0.06 0.02 -0.55 8.40 7.94 3n58C1 ALA 248 HA 0.01 0.26 0.35 -0.75 4.34 4.20 3n58C1 ALA 248 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3n58C1 GLY 249 H 0.01 0.26 0.22 -0.55 8.43 8.37 3n58C1 GLY 249 HA2 0.00 -0.04 0.37 -0.51 4.01 3.84 3n58C1 GLY 249 HA3 0.00 0.12 0.64 -0.51 4.01 4.26 3n58C1 LYS 250 H 0.00 0.53 -0.23 -0.55 8.42 8.18 3n58C1 LYS 250 HA -0.00 0.16 0.84 -0.75 4.32 4.56 3n58C1 LYS 250 HB2 -0.00 0.12 0.05 -0.04 1.87 2.00 3n58C1 LYS 250 HB3 -0.01 -0.11 0.00 -0.04 1.79 1.63 3n58C1 LYS 250 HG2 -0.01 -0.03 -0.15 -0.04 1.46 1.23 3n58C1 LYS 250 HG3 -0.00 0.22 -0.18 -0.04 1.46 1.45 3n58C1 LYS 250 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 3n58C1 LYS 250 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.50 3n58C1 LYS 250 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3n58C1 LYS 250 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3n58C1 VAL 251 H -0.01 0.17 0.25 -0.55 8.24 8.10 3n58C1 VAL 251 HA -0.00 0.35 1.03 -0.75 4.13 4.75 3n58C1 VAL 251 HB -0.01 -0.06 0.27 -0.04 2.12 2.28 3n58C1 VAL 251 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3n58C1 VAL 251 HG23 -0.00 0.03 0.00 -0.04 0.95 0.94 3n58C1 ALA 252 H -0.02 0.76 0.28 -0.55 8.40 8.88 3n58C1 ALA 252 HA -0.03 0.21 1.07 -0.75 4.34 4.85 3n58C1 ALA 252 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.23 3n58C1 VAL 253 H -0.04 0.68 0.36 -0.55 8.24 8.69 3n58C1 VAL 253 HA -0.05 0.26 1.01 -0.75 4.13 4.59 3n58C1 VAL 253 HB -0.05 -0.05 0.17 -0.04 2.12 2.15 3n58C1 VAL 253 HG13 -0.05 -0.04 -0.34 -0.04 0.97 0.49 3n58C1 VAL 253 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.76 3n58C1 VAL 254 H -0.07 0.99 0.38 -0.55 8.24 8.99 3n58C1 VAL 254 HA -0.04 0.16 1.01 -0.75 4.13 4.51 3n58C1 VAL 254 HB -0.07 0.05 0.14 -0.04 2.12 2.21 3n58C1 VAL 254 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 3n58C1 VAL 254 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.59 3n58C1 CYS 255 H -0.02 0.87 0.34 -0.55 8.50 9.15 3n58C1 CYS 255 HA -0.01 0.02 0.69 -0.75 4.58 4.53 3n58C1 CYS 255 HB2 0.00 -0.16 0.31 -0.04 2.97 3.08 3n58C1 CYS 255 HB3 0.00 -0.07 0.04 -0.04 2.97 2.91 3n58C1 GLY 256 H 0.03 0.65 0.33 -0.55 8.43 8.90 3n58C1 GLY 256 HA2 0.06 -0.06 0.46 -0.51 4.01 3.95 3n58C1 GLY 256 HA3 0.04 -0.02 0.74 -0.51 4.01 4.26 3n58C1 TYR 257 H 0.11 0.03 0.10 -0.55 8.29 7.98 3n58C1 TYR 257 HA -0.02 0.17 0.66 -0.75 4.56 4.61 3n58C1 TYR 257 HB2 -0.01 0.04 -0.31 -0.04 3.06 2.74 3n58C1 TYR 257 HB3 0.00 -0.06 -0.01 -0.04 2.98 2.88 3n58C1 TYR 257 HD2 -0.02 0.03 -0.01 -0.04 7.15 7.10 3n58C1 TYR 257 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.69 3n58C1 GLY 258 H -0.01 -0.01 -0.00 -0.55 8.43 7.86 3n58C1 GLY 258 HA2 -0.03 0.25 0.70 -0.51 4.01 4.41 3n58C1 GLY 258 HA3 -0.03 -0.02 0.43 -0.51 4.01 3.88 3n58C1 ASP 259 H -0.05 0.13 0.14 -0.55 8.40 8.07 3n58C1 ASP 259 HA -0.14 0.21 0.37 -0.75 4.63 4.31 3n58C1 ASP 259 HB2 -0.04 -0.15 0.16 -0.04 2.71 2.65 3n58C1 ASP 259 HB3 -0.08 0.09 -0.08 -0.04 2.70 2.59 3n58C1 VAL 260 H -0.05 -0.01 -0.02 -0.55 8.24 7.60 3n58C1 VAL 260 HA -0.05 0.44 0.56 -0.75 4.13 4.33 3n58C1 VAL 260 HB -0.01 -0.00 0.12 -0.04 2.12 2.18 3n58C1 VAL 260 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3n58C1 VAL 260 HG23 0.02 -0.01 0.11 -0.04 0.95 1.03 3n58C1 GLY 261 H -0.08 -0.06 -0.30 -0.55 8.43 7.44 3n58C1 GLY 261 HA2 -0.06 0.04 0.23 -0.51 4.01 3.71 3n58C1 GLY 261 HA3 -0.09 0.08 -0.03 -0.51 4.01 3.46 3n58C1 LYS 262 H -0.34 0.44 -0.50 -0.55 8.42 7.47 3n58C1 LYS 262 HA -0.73 0.06 0.35 -0.75 4.32 3.25 3n58C1 LYS 262 HB2 -0.30 0.06 0.14 -0.04 1.87 1.72 3n58C1 LYS 262 HB3 -0.28 0.00 -0.04 -0.04 1.79 1.42 3n58C1 LYS 262 HG2 -1.02 -0.02 -0.03 -0.04 1.46 0.35 3n58C1 LYS 262 HG3 -0.75 0.16 -0.11 -0.04 1.46 0.72 3n58C1 LYS 262 HD2 -0.19 -0.10 -0.13 -0.04 1.69 1.22 3n58C1 LYS 262 HD3 -0.16 0.01 -0.04 -0.04 1.68 1.44 3n58C1 LYS 262 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3n58C1 LYS 262 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 3n58C1 GLY 263 H -0.18 0.55 -0.01 -0.55 8.43 8.24 3n58C1 GLY 263 HA2 -0.12 0.01 0.36 -0.51 4.01 3.75 3n58C1 GLY 263 HA3 -0.12 0.16 0.44 -0.51 4.01 3.97 3n58C1 SER 264 H -0.10 0.59 -0.31 -0.55 8.46 8.10 3n58C1 SER 264 HA -0.04 -0.00 0.24 -0.75 4.49 3.94 3n58C1 SER 264 HB2 -0.06 0.14 0.05 -0.04 3.95 4.03 3n58C1 SER 264 HB3 -0.04 -0.07 -0.10 -0.04 3.93 3.68 3n58C1 ALA 265 H -0.10 0.56 -0.16 -0.55 8.40 8.15 3n58C1 ALA 265 HA -0.19 -0.02 0.39 -0.75 4.34 3.76 3n58C1 ALA 265 HB3 -0.37 0.04 0.05 -0.04 1.41 1.10 3n58C1 GLN 266 H -0.00 0.48 -0.11 -0.55 8.47 8.30 3n58C1 GLN 266 HA 0.13 0.06 0.50 -0.75 4.36 4.29 3n58C1 GLN 266 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 3n58C1 GLN 266 HB3 0.06 -0.02 0.02 -0.04 2.02 2.03 3n58C1 GLN 266 HG2 0.06 0.12 0.02 -0.04 2.40 2.56 3n58C1 GLN 266 HG3 0.04 -0.05 -0.02 -0.04 2.39 2.32 3n58C1 GLN 266 HE21 0.25 0.10 -0.02 -0.04 6.97 7.26 3n58C1 GLN 266 HE22 0.30 -0.02 -0.03 -0.04 7.69 7.90 3n58C1 SER 267 H -0.01 0.41 -0.27 -0.55 8.46 8.04 3n58C1 SER 267 HA 0.01 0.12 0.51 -0.75 4.49 4.37 3n58C1 SER 267 HB2 -0.01 0.04 0.23 -0.04 3.95 4.17 3n58C1 SER 267 HB3 -0.01 0.04 0.20 -0.04 3.93 4.12 3n58C1 LEU 268 H -0.02 0.54 -0.02 -0.55 8.37 8.33 3n58C1 LEU 268 HA -0.00 -0.00 0.42 -0.75 4.35 4.02 3n58C1 LEU 268 HB2 -0.05 0.09 0.08 -0.04 1.64 1.72 3n58C1 LEU 268 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.46 3n58C1 LEU 268 HG -0.02 -0.07 -0.05 -0.04 1.64 1.45 3n58C1 LEU 268 HD13 -0.05 0.00 -0.20 -0.04 0.93 0.64 3n58C1 LEU 268 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3n58C1 ALA 269 H 0.03 0.76 -0.02 -0.55 8.40 8.63 3n58C1 ALA 269 HA 0.08 0.29 0.45 -0.75 4.34 4.42 3n58C1 ALA 269 HB3 0.21 -0.02 0.10 -0.04 1.41 1.66 3n58C1 GLY 270 H 0.05 0.56 -0.28 -0.55 8.43 8.22 3n58C1 GLY 270 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 3n58C1 GLY 270 HA3 0.04 0.05 0.33 -0.51 4.01 3.92 3n58C1 ALA 271 H 0.02 0.28 -0.51 -0.55 8.40 7.65 3n58C1 ALA 271 HA 0.01 0.11 0.75 -0.75 4.34 4.47 3n58C1 ALA 271 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3n58C1 GLY 272 H 0.03 0.42 -0.27 -0.55 8.43 8.05 3n58C1 GLY 272 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 3n58C1 GLY 272 HA3 0.02 0.05 0.70 -0.51 4.01 4.26 3n58C1 ALA 273 H 0.02 0.26 -0.11 -0.55 8.40 8.03 3n58C1 ALA 273 HA 0.01 0.21 0.65 -0.75 4.34 4.46 3n58C1 ALA 273 HB3 0.00 -0.05 -0.11 -0.04 1.41 1.22 3n58C1 ARG 274 H 0.02 0.74 0.34 -0.55 8.46 9.00 3n58C1 ARG 274 HA 0.07 0.12 0.84 -0.75 4.34 4.61 3n58C1 ARG 274 HB2 0.03 0.02 0.08 -0.04 1.90 2.00 3n58C1 ARG 274 HB3 0.02 0.03 0.16 -0.04 1.80 1.97 3n58C1 ARG 274 HG2 0.04 -0.08 -0.22 -0.04 1.67 1.37 3n58C1 ARG 274 HG3 0.07 0.03 0.00 -0.04 1.67 1.73 3n58C1 ARG 274 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 3n58C1 ARG 274 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 3n58C1 VAL 275 H 0.14 0.21 0.14 -0.55 8.24 8.19 3n58C1 VAL 275 HA -0.05 0.26 0.85 -0.75 4.13 4.44 3n58C1 VAL 275 HB -0.27 0.03 0.10 -0.04 2.12 1.93 3n58C1 VAL 275 HG13 -0.44 -0.04 -0.20 -0.04 0.97 0.25 3n58C1 VAL 275 HG23 -0.09 0.05 -0.15 -0.04 0.95 0.72 3n58C1 LYS 276 H -0.05 0.68 0.44 -0.55 8.42 8.95 3n58C1 LYS 276 HA 0.01 0.27 0.98 -0.75 4.32 4.82 3n58C1 LYS 276 HB2 -0.03 -0.11 0.03 -0.04 1.87 1.72 3n58C1 LYS 276 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 3n58C1 LYS 276 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 3n58C1 LYS 276 HG3 0.00 0.03 -0.19 -0.04 1.46 1.27 3n58C1 LYS 276 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.49 3n58C1 LYS 276 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.44 3n58C1 LYS 276 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 3n58C1 LYS 276 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.90 3n58C1 VAL 277 H -0.03 0.75 0.30 -0.55 8.24 8.71 3n58C1 VAL 277 HA -0.05 0.24 1.10 -0.75 4.13 4.66 3n58C1 VAL 277 HB -0.13 0.01 -0.05 -0.04 2.12 1.91 3n58C1 VAL 277 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.58 3n58C1 VAL 277 HG23 -0.21 0.01 -0.24 -0.04 0.95 0.47 3n58C1 THR 278 H -0.01 0.54 0.33 -0.55 8.28 8.59 3n58C1 THR 278 HA -0.02 0.45 1.04 -0.75 4.39 5.12 3n58C1 THR 278 HB -0.01 0.01 0.16 -0.04 4.32 4.43 3n58C1 THR 278 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.92 3n58C1 GLU 279 H 0.00 0.43 0.20 -0.55 8.60 8.69 3n58C1 GLU 279 HA 0.03 -0.05 0.57 -0.75 4.29 4.09 3n58C1 GLU 279 HB2 0.01 0.10 -0.28 -0.04 2.09 1.88 3n58C1 GLU 279 HB3 0.03 0.07 -0.08 -0.04 1.99 1.97 3n58C1 GLU 279 HG2 0.10 0.16 0.05 -0.04 2.34 2.61 3n58C1 GLU 279 HG3 0.12 0.13 -0.25 -0.04 2.34 2.30 3n58C1 VAL 280 H 0.03 -0.03 0.19 -0.55 8.24 7.88 3n58C1 VAL 280 HA 0.02 0.28 0.88 -0.75 4.13 4.56 3n58C1 VAL 280 HB 0.02 0.09 0.08 -0.04 2.12 2.27 3n58C1 VAL 280 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 3n58C1 VAL 280 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.89 3n58C1 ASP 281 H 0.03 -0.12 0.14 -0.55 8.40 7.91 3n58C1 ASP 281 HA 0.02 0.28 0.74 -0.75 4.63 4.91 3n58C1 ASP 281 HB2 0.03 0.09 0.12 -0.04 2.71 2.90 3n58C1 ASP 281 HB3 0.04 -0.09 0.19 -0.04 2.70 2.80 3n58C1 PRO 282 HA 0.01 0.12 0.36 -0.51 4.44 4.41 3n58C1 PRO 282 HB2 0.00 0.08 -0.05 -0.04 2.28 2.28 3n58C1 PRO 282 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 3n58C1 PRO 282 HG2 0.01 -0.04 0.11 -0.04 2.03 2.06 3n58C1 PRO 282 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 3n58C1 PRO 282 HD2 0.01 0.04 0.30 -0.04 3.68 3.99 3n58C1 PRO 282 HD3 0.01 0.34 0.26 -0.04 3.65 4.22 3n58C1 ILE 283 H 0.01 0.14 -0.09 -0.55 8.25 7.76 3n58C1 ILE 283 HA 0.01 0.17 0.53 -0.75 4.18 4.14 3n58C1 ILE 283 HB 0.02 -0.08 0.07 -0.04 1.89 1.86 3n58C1 ILE 283 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 3n58C1 ILE 283 HG13 0.01 -0.04 0.08 -0.04 1.21 1.21 3n58C1 ILE 283 HG23 0.02 0.03 -0.08 -0.04 0.93 0.86 3n58C1 ILE 283 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 3n58C1 CYS 284 H 0.04 0.03 -0.20 -0.55 8.50 7.82 3n58C1 CYS 284 HA 0.12 0.13 0.38 -0.75 4.58 4.46 3n58C1 CYS 284 HB2 0.08 -0.06 0.05 -0.04 2.97 3.01 3n58C1 CYS 284 HB3 0.20 0.11 -0.02 -0.04 2.97 3.21 3n58C1 ALA 285 H 0.02 0.37 -0.31 -0.55 8.40 7.93 3n58C1 ALA 285 HA -0.07 0.03 0.37 -0.75 4.34 3.92 3n58C1 ALA 285 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 3n58C1 LEU 286 H -0.00 0.42 -0.27 -0.55 8.37 7.98 3n58C1 LEU 286 HA -0.02 0.03 0.38 -0.75 4.35 3.98 3n58C1 LEU 286 HB2 -0.00 0.08 0.16 -0.04 1.64 1.83 3n58C1 LEU 286 HB3 0.00 0.05 0.16 -0.04 1.64 1.81 3n58C1 LEU 286 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 3n58C1 LEU 286 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3n58C1 LEU 286 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3n58C1 GLN 287 H 0.03 0.48 -0.09 -0.55 8.47 8.34 3n58C1 GLN 287 HA 0.04 0.03 0.47 -0.75 4.36 4.14 3n58C1 GLN 287 HB2 0.17 0.15 0.17 -0.04 2.15 2.60 3n58C1 GLN 287 HB3 0.25 -0.01 -0.03 -0.04 2.02 2.20 3n58C1 GLN 287 HG2 0.06 -0.00 0.04 -0.04 2.40 2.46 3n58C1 GLN 287 HG3 0.06 0.09 0.05 -0.04 2.39 2.55 3n58C1 GLN 287 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 3n58C1 GLN 287 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 3n58C1 ALA 288 H -0.20 0.39 -0.31 -0.55 8.40 7.74 3n58C1 ALA 288 HA -0.50 0.02 0.26 -0.75 4.34 3.37 3n58C1 ALA 288 HB3 -0.76 0.01 0.01 -0.04 1.41 0.63 3n58C1 ALA 289 H -0.10 0.46 -0.05 -0.55 8.40 8.16 3n58C1 ALA 289 HA -0.05 0.29 0.57 -0.75 4.34 4.40 3n58C1 ALA 289 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.44 3n58C1 MET 290 H -0.04 0.58 -0.13 -0.55 8.47 8.33 3n58C1 MET 290 HA -0.05 0.01 0.44 -0.75 4.52 4.17 3n58C1 MET 290 HB2 -0.01 0.07 0.15 -0.04 2.15 2.33 3n58C1 MET 290 HB3 -0.02 -0.06 0.05 -0.04 2.03 1.96 3n58C1 MET 290 HG2 -0.02 0.29 0.07 -0.04 2.63 2.94 3n58C1 MET 290 HG3 -0.01 -0.10 -0.04 -0.04 2.56 2.37 3n58C1 MET 290 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 3n58C1 ASP 291 H -0.06 0.48 -0.25 -0.55 8.40 8.03 3n58C1 ASP 291 HA -0.11 0.04 0.53 -0.75 4.63 4.34 3n58C1 ASP 291 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 3n58C1 ASP 291 HB3 -0.03 -0.07 0.12 -0.04 2.70 2.68 3n58C1 GLY 292 H -0.20 0.39 -0.59 -0.55 8.43 7.48 3n58C1 GLY 292 HA2 -0.18 0.01 0.23 -0.51 4.01 3.56 3n58C1 GLY 292 HA3 -0.37 0.07 0.47 -0.51 4.01 3.68 3n58C1 PHE 293 H -0.16 0.45 0.07 -0.55 8.34 8.14 3n58C1 PHE 293 HA -0.03 0.21 0.85 -0.75 4.62 4.89 3n58C1 PHE 293 HB2 -0.14 -0.08 -0.14 -0.04 3.15 2.74 3n58C1 PHE 293 HB3 -0.06 0.04 -0.09 -0.04 3.06 2.91 3n58C1 PHE 293 HD2 -0.05 0.04 -0.03 -0.04 7.28 7.20 3n58C1 PHE 293 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.36 3n58C1 PHE 293 HZ 0.06 -0.04 -0.15 -0.04 7.32 7.14 3n58C1 GLU 294 H 0.11 0.25 0.23 -0.55 8.60 8.65 3n58C1 GLU 294 HA 0.01 0.06 0.61 -0.75 4.29 4.22 3n58C1 GLU 294 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 3n58C1 GLU 294 HB3 0.02 -0.06 0.13 -0.04 1.99 2.04 3n58C1 GLU 294 HG2 0.00 -0.03 -0.23 -0.04 2.34 2.04 3n58C1 GLU 294 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 3n58C1 VAL 295 H -0.01 0.18 0.18 -0.55 8.24 8.05 3n58C1 VAL 295 HA -0.03 0.25 1.05 -0.75 4.13 4.65 3n58C1 VAL 295 HB -0.03 -0.03 0.19 -0.04 2.12 2.22 3n58C1 VAL 295 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 3n58C1 VAL 295 HG23 -0.06 0.06 -0.06 -0.04 0.95 0.85 3n58C1 VAL 296 H -0.02 0.51 0.22 -0.55 8.24 8.39 3n58C1 VAL 296 HA -0.01 0.21 0.89 -0.75 4.13 4.47 3n58C1 VAL 296 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 3n58C1 VAL 296 HG13 -0.01 0.03 -0.31 -0.04 0.97 0.64 3n58C1 VAL 296 HG23 -0.03 -0.02 -0.38 -0.04 0.95 0.48 3n58C1 THR 297 H -0.01 0.17 0.17 -0.55 8.28 8.06 3n58C1 THR 297 HA -0.02 0.21 0.95 -0.75 4.39 4.77 3n58C1 THR 297 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 3n58C1 THR 297 HG23 0.00 0.06 0.00 -0.04 1.22 1.24 3n58C1 LEU 298 H -0.06 0.19 0.13 -0.55 8.37 8.09 3n58C1 LEU 298 HA -0.12 0.14 0.40 -0.75 4.35 4.02 3n58C1 LEU 298 HB2 -0.18 0.01 0.03 -0.04 1.64 1.45 3n58C1 LEU 298 HB3 -0.42 0.02 0.09 -0.04 1.64 1.29 3n58C1 LEU 298 HG -0.61 0.00 -0.07 -0.04 1.64 0.91 3n58C1 LEU 298 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 3n58C1 LEU 298 HD23 -0.44 0.02 -0.02 -0.04 0.89 0.41 3n58C1 ASP 299 H 0.01 0.04 -0.11 -0.55 8.40 7.80 3n58C1 ASP 299 HA 0.16 0.09 0.45 -0.75 4.63 4.58 3n58C1 ASP 299 HB2 0.05 -0.07 0.03 -0.04 2.71 2.68 3n58C1 ASP 299 HB3 0.06 0.12 -0.06 -0.04 2.70 2.77 3n58C1 ASP 300 H 0.00 0.01 -0.33 -0.55 8.40 7.53 3n58C1 ASP 300 HA 0.01 0.18 0.58 -0.75 4.63 4.64 3n58C1 ASP 300 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.71 3n58C1 ASP 300 HB3 -0.00 0.08 -0.00 -0.04 2.70 2.73 3n58C1 ALA 301 H -0.03 0.25 -0.12 -0.55 8.40 7.95 3n58C1 ALA 301 HA -0.02 0.20 0.44 -0.75 4.34 4.20 3n58C1 ALA 301 HB3 -0.03 -0.01 -0.06 -0.04 1.41 1.26 3n58C1 ALA 302 H -0.03 0.32 -0.28 -0.55 8.40 7.86 3n58C1 ALA 302 HA -0.05 -0.01 0.20 -0.75 4.34 3.72 3n58C1 ALA 302 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 3n58C1 SER 303 H -0.02 0.14 -0.31 -0.55 8.46 7.73 3n58C1 SER 303 HA -0.03 0.25 0.07 -0.75 4.49 4.03 3n58C1 SER 303 HB2 -0.02 0.11 0.11 -0.04 3.95 4.10 3n58C1 SER 303 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 3n58C1 THR 304 H -0.02 0.16 -0.49 -0.55 8.28 7.38 3n58C1 THR 304 HA -0.02 0.28 0.98 -0.75 4.39 4.87 3n58C1 THR 304 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 3n58C1 THR 304 HG23 -0.01 -0.01 -0.16 -0.04 1.22 0.99 3n58C1 ALA 305 H -0.03 0.24 -0.12 -0.55 8.40 7.94 3n58C1 ALA 305 HA -0.02 0.06 0.60 -0.75 4.34 4.22 3n58C1 ALA 305 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 3n58C1 ASP 306 H -0.02 0.49 0.40 -0.55 8.40 8.73 3n58C1 ASP 306 HA -0.02 0.20 0.85 -0.75 4.63 4.90 3n58C1 ASP 306 HB2 -0.02 0.06 0.19 -0.04 2.71 2.90 3n58C1 ASP 306 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 3n58C1 ILE 307 H -0.02 0.33 0.35 -0.55 8.25 8.36 3n58C1 ILE 307 HA -0.02 0.24 0.93 -0.75 4.18 4.57 3n58C1 ILE 307 HB -0.02 -0.07 0.09 -0.04 1.89 1.84 3n58C1 ILE 307 HG12 -0.02 0.09 -0.09 -0.04 1.49 1.43 3n58C1 ILE 307 HG13 -0.02 -0.04 -0.48 -0.04 1.21 0.64 3n58C1 ILE 307 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3n58C1 ILE 307 HD13 -0.01 0.00 -0.16 -0.04 0.88 0.66 3n58C1 VAL 308 H -0.02 0.89 0.34 -0.55 8.24 8.89 3n58C1 VAL 308 HA -0.03 0.21 0.99 -0.75 4.13 4.54 3n58C1 VAL 308 HB -0.02 -0.03 0.11 -0.04 2.12 2.13 3n58C1 VAL 308 HG13 -0.05 -0.04 -0.14 -0.04 0.97 0.71 3n58C1 VAL 308 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.68 3n58C1 VAL 309 H -0.03 0.73 0.29 -0.55 8.24 8.69 3n58C1 VAL 309 HA -0.01 0.33 1.07 -0.75 4.13 4.77 3n58C1 VAL 309 HB -0.02 0.07 0.00 -0.04 2.12 2.12 3n58C1 VAL 309 HG13 -0.01 -0.05 -0.31 -0.04 0.97 0.56 3n58C1 VAL 309 HG23 -0.02 -0.00 -0.28 -0.04 0.95 0.61 3n58C1 THR 310 H 0.01 0.41 0.38 -0.55 8.28 8.53 3n58C1 THR 310 HA 0.01 0.22 1.07 -0.75 4.39 4.94 3n58C1 THR 310 HB 0.02 0.11 -0.03 -0.04 4.32 4.38 3n58C1 THR 310 HG23 0.04 0.02 0.08 -0.04 1.22 1.32 3n58C1 THR 311 H 0.02 0.61 0.30 -0.55 8.28 8.66 3n58C1 THR 311 HA 0.02 0.04 0.78 -0.75 4.39 4.47 3n58C1 THR 311 HB -0.01 -0.15 -0.03 -0.04 4.32 4.10 3n58C1 THR 311 HG23 -0.01 0.05 -0.40 -0.04 1.22 0.81 3n58C1 THR 312 H 0.04 0.07 0.08 -0.55 8.28 7.92 3n58C1 THR 312 HA 0.03 0.16 0.25 -0.75 4.39 4.08 3n58C1 THR 312 HB 0.04 0.09 0.06 -0.04 4.32 4.47 3n58C1 THR 312 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 3n58C1 GLY 313 H 0.06 0.04 0.06 -0.55 8.43 8.04 3n58C1 GLY 313 HA2 0.09 -0.13 0.41 -0.51 4.01 3.86 3n58C1 GLY 313 HA3 0.06 0.17 0.77 -0.51 4.01 4.51 3n58C1 ASN 314 H 0.07 -0.18 -0.43 -0.55 8.53 7.44 3n58C1 ASN 314 HA 0.08 0.26 0.61 -0.75 4.76 4.95 3n58C1 ASN 314 HB2 0.05 -0.01 -0.03 -0.04 2.88 2.85 3n58C1 ASN 314 HB3 0.06 0.00 0.02 -0.04 2.79 2.83 3n58C1 ASN 314 HD21 0.04 0.08 0.00 -0.04 7.03 7.12 3n58C1 ASN 314 HD22 0.04 -0.06 -0.01 -0.04 7.74 7.67 3n58C1 LYS 315 H 0.06 0.33 0.12 -0.55 8.42 8.37 3n58C1 LYS 315 HA 0.08 0.07 0.63 -0.75 4.32 4.34 3n58C1 LYS 315 HB2 0.05 0.05 -0.02 -0.04 1.87 1.92 3n58C1 LYS 315 HB3 0.07 0.02 -0.31 -0.04 1.79 1.53 3n58C1 LYS 315 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.36 3n58C1 LYS 315 HG3 0.04 0.06 -0.28 -0.04 1.46 1.24 3n58C1 LYS 315 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 3n58C1 LYS 315 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.57 3n58C1 LYS 315 HE2 0.03 0.01 -0.06 -0.04 2.99 2.94 3n58C1 LYS 315 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 3n58C1 ASP 316 H 0.06 0.52 0.13 -0.55 8.40 8.57 3n58C1 ASP 316 HA 0.06 0.02 0.14 -0.75 4.63 4.10 3n58C1 ASP 316 HB2 0.04 0.15 -0.04 -0.04 2.71 2.83 3n58C1 ASP 316 HB3 0.04 -0.03 0.13 -0.04 2.70 2.79 3n58C1 VAL 317 H 0.07 0.17 -0.18 -0.55 8.24 7.76 3n58C1 VAL 317 HA 0.09 0.13 0.52 -0.75 4.13 4.11 3n58C1 VAL 317 HB 0.06 0.04 0.07 -0.04 2.12 2.24 3n58C1 VAL 317 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 3n58C1 VAL 317 HG23 0.06 -0.04 -0.16 -0.04 0.95 0.76 3n58C1 ILE 318 H 0.09 0.51 0.13 -0.55 8.25 8.44 3n58C1 ILE 318 HA 0.27 0.18 0.90 -0.75 4.18 4.78 3n58C1 ILE 318 HB 0.08 -0.09 0.15 -0.04 1.89 1.99 3n58C1 ILE 318 HG12 -0.01 0.08 -0.12 -0.04 1.49 1.39 3n58C1 ILE 318 HG13 0.03 -0.14 -0.25 -0.04 1.21 0.81 3n58C1 ILE 318 HG23 0.09 0.03 -0.18 -0.04 0.93 0.82 3n58C1 ILE 318 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 3n58C1 THR 319 H 0.45 0.15 0.02 -0.55 8.28 8.35 3n58C1 THR 319 HA 0.06 0.16 0.56 -0.75 4.39 4.42 3n58C1 THR 319 HB -0.05 -0.02 0.15 -0.04 4.32 4.36 3n58C1 THR 319 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 3n58C1 ILE 320 H 0.03 0.21 0.16 -0.55 8.25 8.10 3n58C1 ILE 320 HA 0.14 0.17 0.41 -0.75 4.18 4.14 3n58C1 ILE 320 HB 0.07 0.01 0.10 -0.04 1.89 2.04 3n58C1 ILE 320 HG12 0.08 0.10 -0.03 -0.04 1.49 1.60 3n58C1 ILE 320 HG13 0.15 0.00 -0.10 -0.04 1.21 1.22 3n58C1 ILE 320 HG23 0.03 0.01 -0.02 -0.04 0.93 0.90 3n58C1 ILE 320 HD13 0.17 0.01 -0.08 -0.04 0.88 0.94 3n58C1 ASP 321 H -0.06 0.01 -0.18 -0.55 8.40 7.62 3n58C1 ASP 321 HA 0.00 0.00 0.46 -0.75 4.63 4.33 3n58C1 ASP 321 HB2 -0.06 0.00 0.05 -0.04 2.71 2.66 3n58C1 ASP 321 HB3 -0.20 0.00 0.02 -0.04 2.70 2.48 3n58C1 HIS 322 H -0.20 -0.04 -0.25 -0.55 8.41 7.38 3n58C1 HIS 322 HA -0.01 0.14 0.42 -0.75 4.63 4.43 3n58C1 HIS 322 HB2 0.02 0.08 0.08 -0.04 3.26 3.41 3n58C1 HIS 322 HB3 -0.00 0.09 -0.05 -0.04 3.20 3.19 3n58C1 HIS 322 HD2 -0.00 0.13 -0.13 -0.04 6.97 6.92 3n58C1 HIS 322 HE1 0.02 0.18 0.06 -0.04 7.75 7.97 3n58C1 MET 323 H 0.10 0.38 -0.25 -0.55 8.47 8.15 3n58C1 MET 323 HA -0.02 0.07 0.15 -0.75 4.52 3.97 3n58C1 MET 323 HB2 0.21 -0.02 0.01 -0.04 2.15 2.31 3n58C1 MET 323 HB3 0.17 0.07 -0.08 -0.04 2.03 2.15 3n58C1 MET 323 HG2 0.06 0.04 -0.13 -0.04 2.63 2.56 3n58C1 MET 323 HG3 0.11 -0.03 -0.15 -0.04 2.56 2.44 3n58C1 MET 323 HE3 0.11 -0.03 -0.40 -0.04 2.10 1.74 3n58C1 ARG 324 H -0.02 0.25 -0.41 -0.55 8.46 7.73 3n58C1 ARG 324 HA -0.64 0.06 0.46 -0.75 4.34 3.47 3n58C1 ARG 324 HB2 -0.02 0.04 0.03 -0.04 1.90 1.91 3n58C1 ARG 324 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.73 3n58C1 ARG 324 HG2 0.32 -0.04 0.01 -0.04 1.67 1.92 3n58C1 ARG 324 HG3 0.15 0.41 0.12 -0.04 1.67 2.31 3n58C1 ARG 324 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.15 3n58C1 ARG 324 HD3 0.09 0.01 -0.00 -0.04 3.22 3.28 3n58C1 LYS 325 H -0.06 0.30 -0.37 -0.55 8.42 7.73 3n58C1 LYS 325 HA -0.06 0.07 0.53 -0.75 4.32 4.11 3n58C1 LYS 325 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 3n58C1 LYS 325 HB3 -0.02 -0.09 -0.02 -0.04 1.79 1.63 3n58C1 LYS 325 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 3n58C1 LYS 325 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 3n58C1 LYS 325 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 3n58C1 LYS 325 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 3n58C1 LYS 325 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3n58C1 LYS 325 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 3n58C1 MET 326 H -0.12 0.10 -0.36 -0.55 8.47 7.55 3n58C1 MET 326 HA -0.06 0.12 0.22 -0.75 4.52 4.04 3n58C1 MET 326 HB2 -0.13 0.11 -0.01 -0.04 2.15 2.08 3n58C1 MET 326 HB3 -0.07 0.05 -0.01 -0.04 2.03 1.95 3n58C1 MET 326 HG2 -0.04 0.08 -0.05 -0.04 2.63 2.58 3n58C1 MET 326 HG3 -0.04 0.10 -0.14 -0.04 2.56 2.44 3n58C1 MET 326 HE3 -0.00 -0.06 -0.17 -0.04 2.10 1.83 3n58C1 LYS 327 H -0.05 0.13 0.13 -0.55 8.42 8.07 3n58C1 LYS 327 HA -0.06 0.10 0.60 -0.75 4.32 4.20 3n58C1 LYS 327 HB2 -0.03 -0.09 0.16 -0.04 1.87 1.86 3n58C1 LYS 327 HB3 -0.04 0.15 0.16 -0.04 1.79 2.02 3n58C1 LYS 327 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.43 3n58C1 LYS 327 HG3 -0.03 0.01 -0.17 -0.04 1.46 1.22 3n58C1 LYS 327 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 3n58C1 LYS 327 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3n58C1 LYS 327 HE2 -0.02 0.07 -0.42 -0.04 2.99 2.57 3n58C1 LYS 327 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 3n58C1 ASP 328 H -0.04 0.07 0.18 -0.55 8.40 8.07 3n58C1 ASP 328 HA -0.04 0.07 0.52 -0.75 4.63 4.42 3n58C1 ASP 328 HB2 -0.02 -0.00 0.20 -0.04 2.71 2.85 3n58C1 ASP 328 HB3 -0.02 0.01 0.15 -0.04 2.70 2.80 3n58C1 MET 329 H -0.02 0.71 0.37 -0.55 8.47 8.98 3n58C1 MET 329 HA -0.02 -0.07 0.23 -0.75 4.52 3.90 3n58C1 MET 329 HB2 -0.02 0.22 -0.02 -0.04 2.15 2.29 3n58C1 MET 329 HB3 -0.02 -0.03 0.18 -0.04 2.03 2.12 3n58C1 MET 329 HG2 -0.01 -0.08 -0.15 -0.04 2.63 2.35 3n58C1 MET 329 HG3 -0.01 0.00 -0.05 -0.04 2.56 2.46 3n58C1 MET 329 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 3n58C1 CYS 330 H -0.04 0.41 -0.18 -0.55 8.50 8.14 3n58C1 CYS 330 HA -0.03 0.19 0.57 -0.75 4.58 4.56 3n58C1 CYS 330 HB2 -0.04 0.12 0.04 -0.04 2.97 3.06 3n58C1 CYS 330 HB3 -0.05 -0.05 0.03 -0.04 2.97 2.86 3n58C1 ILE 331 H -0.03 0.63 0.34 -0.55 8.25 8.65 3n58C1 ILE 331 HA -0.03 0.18 0.91 -0.75 4.18 4.48 3n58C1 ILE 331 HB -0.02 -0.03 0.27 -0.04 1.89 2.07 3n58C1 ILE 331 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.38 3n58C1 ILE 331 HG13 -0.03 0.19 -0.04 -0.04 1.21 1.29 3n58C1 ILE 331 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.63 3n58C1 ILE 331 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 3n58C1 VAL 332 H -0.04 0.81 0.42 -0.55 8.24 8.89 3n58C1 VAL 332 HA -0.02 0.26 1.16 -0.75 4.13 4.78 3n58C1 VAL 332 HB -0.02 -0.02 0.09 -0.04 2.12 2.12 3n58C1 VAL 332 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 3n58C1 VAL 332 HG23 -0.01 0.03 -0.23 -0.04 0.95 0.70 3n58C1 GLY 333 H -0.00 0.65 0.43 -0.55 8.43 8.96 3n58C1 GLY 333 HA2 0.00 0.10 0.84 -0.51 4.01 4.45 3n58C1 GLY 333 HA3 -0.00 0.05 0.25 -0.51 4.01 3.79 3n58C1 ASN 334 H 0.02 0.35 0.14 -0.55 8.53 8.49 3n58C1 ASN 334 HA 0.02 0.06 0.99 -0.75 4.76 5.08 3n58C1 ASN 334 HB2 0.04 -0.03 -0.07 -0.04 2.88 2.79 3n58C1 ASN 334 HB3 0.05 0.20 -0.10 -0.04 2.79 2.89 3n58C1 ASN 334 HD21 0.06 0.08 -0.28 -0.04 7.03 6.84 3n58C1 ASN 334 HD22 0.06 0.33 -0.16 -0.04 7.74 7.92 3n58C1 ILE 335 H 0.02 0.61 0.32 -0.55 8.25 8.65 3n58C1 ILE 335 HA 0.00 0.04 0.97 -0.75 4.18 4.44 3n58C1 ILE 335 HB 0.01 0.02 -0.15 -0.04 1.89 1.73 3n58C1 ILE 335 HG12 0.02 -0.01 0.16 -0.04 1.49 1.62 3n58C1 ILE 335 HG13 0.00 -0.20 0.10 -0.04 1.21 1.06 3n58C1 ILE 335 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 3n58C1 ILE 335 HD13 0.04 0.04 -0.03 -0.04 0.88 0.88 3n58C1 GLY 336 H 0.03 0.06 0.07 -0.55 8.43 8.04 3n58C1 GLY 336 HA2 0.04 0.16 0.72 -0.51 4.01 4.42 3n58C1 GLY 336 HA3 0.05 -0.13 0.26 -0.51 4.01 3.68 3n58C1 HIS 337 H 0.08 0.07 0.14 -0.55 8.41 8.16 3n58C1 HIS 337 HA -0.10 0.09 0.11 -0.75 4.63 3.98 3n58C1 HIS 337 HB2 -0.16 -0.11 0.16 -0.04 3.26 3.12 3n58C1 HIS 337 HB3 -0.39 0.05 0.15 -0.04 3.20 2.96 3n58C1 HIS 337 HD2 -2.50 0.05 -0.08 -0.04 6.97 4.39 3n58C1 HIS 337 HE1 -0.13 0.08 -0.04 -0.04 7.75 7.62 3n58C1 PHE 338 H 0.13 0.04 -0.12 -0.55 8.34 7.83 3n58C1 PHE 338 HA -0.03 0.27 1.02 -0.75 4.62 5.13 3n58C1 PHE 338 HB2 0.09 0.02 0.04 -0.04 3.15 3.27 3n58C1 PHE 338 HB3 0.06 -0.07 0.02 -0.04 3.06 3.02 3n58C1 PHE 338 HD2 0.07 0.02 0.03 -0.04 7.28 7.36 3n58C1 PHE 338 HE2 0.13 0.07 -0.00 -0.04 7.38 7.54 3n58C1 PHE 338 HZ 0.21 0.08 -0.03 -0.04 7.32 7.54 3n58C1 ASP 339 H 0.21 0.17 0.19 -0.55 8.40 8.41 3n58C1 ASP 339 HA 0.10 0.41 0.38 -0.75 4.63 4.77 3n58C1 ASP 339 HB2 0.10 0.15 0.07 -0.04 2.71 2.98 3n58C1 ASP 339 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75 3n58C1 ASN 340 H 0.14 0.04 -0.37 -0.55 8.53 7.79 3n58C1 ASN 340 HA 0.07 0.30 0.81 -0.75 4.76 5.19 3n58C1 ASN 340 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 3n58C1 ASN 340 HB3 0.03 -0.01 0.06 -0.04 2.79 2.82 3n58C1 ASN 340 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 3n58C1 ASN 340 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 3n58C1 GLU 341 H 0.10 0.29 -0.21 -0.55 8.60 8.23 3n58C1 GLU 341 HA 0.08 -0.04 0.45 -0.75 4.29 4.02 3n58C1 GLU 341 HB2 0.07 0.11 0.02 -0.04 2.09 2.25 3n58C1 GLU 341 HB3 0.06 -0.13 0.02 -0.04 1.99 1.90 3n58C1 GLU 341 HG2 0.11 0.34 0.01 -0.04 2.34 2.75 3n58C1 GLU 341 HG3 0.10 0.32 0.07 -0.04 2.34 2.80 3n58C1 ILE 342 H 0.08 0.29 -0.21 -0.55 8.25 7.86 3n58C1 ILE 342 HA 0.08 0.22 0.91 -0.75 4.18 4.63 3n58C1 ILE 342 HB 0.08 0.06 0.04 -0.04 1.89 2.02 3n58C1 ILE 342 HG12 0.05 0.05 -0.11 -0.04 1.49 1.44 3n58C1 ILE 342 HG13 0.06 -0.19 -0.23 -0.04 1.21 0.80 3n58C1 ILE 342 HG23 0.07 0.02 -0.22 -0.04 0.93 0.75 3n58C1 ILE 342 HD13 0.04 0.04 -0.23 -0.04 0.88 0.70 3n58C1 GLN 343 H 0.08 0.58 0.12 -0.55 8.47 8.70 3n58C1 GLN 343 HA 0.07 0.12 0.69 -0.75 4.36 4.48 3n58C1 GLN 343 HB2 0.07 -0.01 0.19 -0.04 2.15 2.36 3n58C1 GLN 343 HB3 0.06 -0.03 0.16 -0.04 2.02 2.16 3n58C1 GLN 343 HG2 0.05 0.06 -0.00 -0.04 2.40 2.47 3n58C1 GLN 343 HG3 0.06 0.04 -0.09 -0.04 2.39 2.36 3n58C1 GLN 343 HE21 0.01 0.05 0.03 -0.04 6.97 7.01 3n58C1 GLN 343 HE22 0.03 0.05 -0.00 -0.04 7.69 7.72 3n58C1 VAL 344 H 0.09 0.54 -0.13 -0.55 8.24 8.19 3n58C1 VAL 344 HA 0.16 0.11 0.24 -0.75 4.13 3.89 3n58C1 VAL 344 HB 0.14 -0.04 0.08 -0.04 2.12 2.26 3n58C1 VAL 344 HG13 0.34 0.03 -0.15 -0.04 0.97 1.15 3n58C1 VAL 344 HG23 0.12 0.09 -0.10 -0.04 0.95 1.02 3n58C1 ALA 345 H 0.08 0.11 -0.06 -0.55 8.40 7.98 3n58C1 ALA 345 HA 0.05 0.09 0.32 -0.75 4.34 4.04 3n58C1 ALA 345 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3n58C1 ALA 346 H 0.07 0.13 -0.68 -0.55 8.40 7.38 3n58C1 ALA 346 HA 0.04 0.11 0.44 -0.75 4.34 4.18 3n58C1 ALA 346 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 3n58C1 LEU 347 H 0.15 0.67 -0.19 -0.55 8.37 8.45 3n58C1 LEU 347 HA 0.02 0.13 0.60 -0.75 4.35 4.34 3n58C1 LEU 347 HB2 0.36 0.07 0.02 -0.04 1.64 2.05 3n58C1 LEU 347 HB3 0.08 0.00 -0.00 -0.04 1.64 1.68 3n58C1 LEU 347 HG 0.11 0.03 -0.07 -0.04 1.64 1.66 3n58C1 LEU 347 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 3n58C1 LEU 347 HD23 0.07 0.01 -0.14 -0.04 0.89 0.78 3n58C1 ARG 348 H 0.13 0.25 -0.27 -0.55 8.46 8.02 3n58C1 ARG 348 HA -0.12 0.06 0.30 -0.75 4.34 3.82 3n58C1 ARG 348 HB2 -0.03 0.15 0.06 -0.04 1.90 2.03 3n58C1 ARG 348 HB3 -0.17 0.00 0.07 -0.04 1.80 1.66 3n58C1 ARG 348 HG2 0.03 0.01 -0.02 -0.04 1.67 1.66 3n58C1 ARG 348 HG3 -0.10 -0.08 0.02 -0.04 1.67 1.47 3n58C1 ARG 348 HD2 -0.57 0.03 0.01 -0.04 3.22 2.65 3n58C1 ARG 348 HD3 -0.63 0.04 -0.09 -0.04 3.22 2.50 3n58C1 ASN 349 H 0.03 0.12 -0.56 -0.55 8.53 7.58 3n58C1 ASN 349 HA -0.02 0.18 0.82 -0.75 4.76 4.98 3n58C1 ASN 349 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 3n58C1 ASN 349 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 3n58C1 ASN 349 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 3n58C1 ASN 349 HD22 -0.03 0.02 -0.26 -0.04 7.74 7.43 3n58C1 LEU 350 H 0.11 0.48 -0.20 -0.55 8.37 8.21 3n58C1 LEU 350 HA -0.01 0.14 0.83 -0.75 4.35 4.56 3n58C1 LEU 350 HB2 -0.04 0.04 0.00 -0.04 1.64 1.61 3n58C1 LEU 350 HB3 -0.17 0.23 0.10 -0.04 1.64 1.76 3n58C1 LEU 350 HG -0.13 -0.10 -0.06 -0.04 1.64 1.31 3n58C1 LEU 350 HD13 -0.93 -0.03 -0.08 -0.04 0.93 -0.15 3n58C1 LEU 350 HD23 -0.18 0.01 -0.00 -0.04 0.89 0.68 3n58C1 LYS 351 H 0.04 0.31 0.19 -0.55 8.42 8.41 3n58C1 LYS 351 HA 0.14 0.07 0.52 -0.75 4.32 4.29 3n58C1 LYS 351 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 3n58C1 LYS 351 HB3 0.05 0.04 0.21 -0.04 1.79 2.04 3n58C1 LYS 351 HG2 0.07 -0.01 -0.33 -0.04 1.46 1.15 3n58C1 LYS 351 HG3 0.07 0.02 -0.05 -0.04 1.46 1.45 3n58C1 LYS 351 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 3n58C1 LYS 351 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 3n58C1 LYS 351 HE2 0.04 -0.01 -0.12 -0.04 2.99 2.86 3n58C1 LYS 351 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.93 3n58C1 TRP 352 H 0.33 0.18 0.24 -0.55 7.97 8.18 3n58C1 TRP 352 HA -0.01 0.33 1.08 -0.75 4.62 5.27 3n58C1 TRP 352 HB2 -0.01 -0.02 0.10 -0.04 3.23 3.26 3n58C1 TRP 352 HB3 -0.00 -0.07 -0.11 -0.04 3.23 3.00 3n58C1 TRP 352 HD1 -0.04 0.19 -0.52 -0.04 7.22 6.81 3n58C1 TRP 352 HE1 -0.05 0.22 -0.46 -0.04 10.20 9.86 3n58C1 TRP 352 HE3 0.00 0.00 -0.13 -0.04 7.59 7.42 3n58C1 TRP 352 HZ2 -0.00 -0.04 -0.20 -0.04 7.44 7.16 3n58C1 TRP 352 HZ3 0.02 -0.08 -0.10 -0.04 7.13 6.93 3n58C1 TRP 352 HH2 0.02 -0.09 -0.11 -0.04 7.19 6.97 3n58C1 THR 353 H 0.07 0.68 0.30 -0.55 8.28 8.78 3n58C1 THR 353 HA 0.10 0.15 0.92 -0.75 4.39 4.80 3n58C1 THR 353 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 3n58C1 THR 353 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 3n58C1 ASN 354 H 0.09 0.14 0.08 -0.55 8.53 8.30 3n58C1 ASN 354 HA 0.08 0.01 0.71 -0.75 4.76 4.81 3n58C1 ASN 354 HB2 0.10 -0.06 0.06 -0.04 2.88 2.94 3n58C1 ASN 354 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 3n58C1 ASN 354 HD21 0.02 0.07 -0.11 -0.04 7.03 6.97 3n58C1 ASN 354 HD22 0.07 -0.08 0.00 -0.04 7.74 7.69 3n58C1 VAL 355 H 0.01 0.58 0.48 -0.55 8.24 8.76 3n58C1 VAL 355 HA 0.01 0.10 0.73 -0.75 4.13 4.22 3n58C1 VAL 355 HB -0.01 0.03 0.17 -0.04 2.12 2.27 3n58C1 VAL 355 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3n58C1 VAL 355 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 3n58C1 LYS 356 H -0.00 0.41 0.35 -0.55 8.42 8.62 3n58C1 LYS 356 HA 0.01 0.09 0.44 -0.75 4.32 4.10 3n58C1 LYS 356 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 3n58C1 LYS 356 HB3 -0.00 0.12 -0.09 -0.04 1.79 1.78 3n58C1 LYS 356 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 3n58C1 LYS 356 HG3 -0.02 0.13 -0.22 -0.04 1.46 1.32 3n58C1 LYS 356 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 3n58C1 LYS 356 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 3n58C1 LYS 356 HE2 -0.01 0.17 0.06 -0.04 2.99 3.17 3n58C1 LYS 356 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3n58C1 PRO 357 HA -0.04 -0.08 0.45 -0.51 4.44 4.27 3n58C1 PRO 357 HB2 -0.02 0.09 0.11 -0.04 2.28 2.42 3n58C1 PRO 357 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 3n58C1 PRO 357 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 3n58C1 PRO 357 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 3n58C1 PRO 357 HD2 0.00 0.17 0.21 -0.04 3.68 4.01 3n58C1 PRO 357 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 3n58C1 GLN 358 H -0.15 0.07 0.22 -0.55 8.47 8.06 3n58C1 GLN 358 HA -0.26 -0.14 0.37 -0.75 4.36 3.58 3n58C1 GLN 358 HB2 -0.13 0.39 -0.11 -0.04 2.15 2.26 3n58C1 GLN 358 HB3 -0.16 -0.20 0.21 -0.04 2.02 1.83 3n58C1 GLN 358 HG2 -0.27 0.14 -0.04 -0.04 2.40 2.19 3n58C1 GLN 358 HG3 -0.80 -0.16 0.04 -0.04 2.39 1.42 3n58C1 GLN 358 HE21 -0.14 0.05 -0.01 -0.04 6.97 6.83 3n58C1 GLN 358 HE22 -0.78 -0.07 0.02 -0.04 7.69 6.82 3n58C1 VAL 359 H -0.04 0.51 -0.15 -0.55 8.24 8.01 3n58C1 VAL 359 HA -0.05 0.17 0.95 -0.75 4.13 4.44 3n58C1 VAL 359 HB -0.02 -0.11 0.12 -0.04 2.12 2.06 3n58C1 VAL 359 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 3n58C1 VAL 359 HG23 -0.03 0.10 -0.12 -0.04 0.95 0.85 3n58C1 ASP 360 H -0.08 0.60 0.32 -0.55 8.40 8.70 3n58C1 ASP 360 HA -0.01 0.19 1.17 -0.75 4.63 5.21 3n58C1 ASP 360 HB2 -0.19 -0.07 0.01 -0.04 2.71 2.41 3n58C1 ASP 360 HB3 -0.04 0.07 -0.11 -0.04 2.70 2.58 3n58C1 LEU 361 H -0.05 0.68 0.34 -0.55 8.37 8.79 3n58C1 LEU 361 HA -0.11 0.30 0.96 -0.75 4.35 4.75 3n58C1 LEU 361 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 3n58C1 LEU 361 HB3 -0.03 -0.07 0.18 -0.04 1.64 1.69 3n58C1 LEU 361 HG -0.03 -0.01 -0.05 -0.04 1.64 1.50 3n58C1 LEU 361 HD13 -0.04 0.05 -0.06 -0.04 0.93 0.84 3n58C1 LEU 361 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3n58C1 ILE 362 H -0.18 0.70 0.39 -0.55 8.25 8.61 3n58C1 ILE 362 HA -0.32 0.32 1.05 -0.75 4.18 4.47 3n58C1 ILE 362 HB -0.29 -0.05 0.04 -0.04 1.89 1.55 3n58C1 ILE 362 HG12 -2.42 0.05 -0.22 -0.04 1.49 -1.13 3n58C1 ILE 362 HG13 -0.96 -0.08 -0.61 -0.04 1.21 -0.48 3n58C1 ILE 362 HG23 -0.35 0.00 -0.22 -0.04 0.93 0.32 3n58C1 ILE 362 HD13 -0.99 -0.03 -0.16 -0.04 0.88 -0.34 3n58C1 GLU 363 H -0.06 0.58 0.24 -0.55 8.60 8.81 3n58C1 GLU 363 HA 0.10 0.31 1.08 -0.75 4.29 5.02 3n58C1 GLU 363 HB2 0.02 -0.03 -0.12 -0.04 2.09 1.92 3n58C1 GLU 363 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 3n58C1 GLU 363 HG2 0.06 0.09 -0.31 -0.04 2.34 2.14 3n58C1 GLU 363 HG3 0.06 0.08 -0.28 -0.04 2.34 2.16 3n58C1 PHE 364 H 0.33 0.80 0.24 -0.55 8.34 9.15 3n58C1 PHE 364 HA 0.02 0.11 0.59 -0.75 4.62 4.58 3n58C1 PHE 364 HB2 -0.00 0.10 0.12 -0.04 3.15 3.32 3n58C1 PHE 364 HB3 0.01 -0.09 0.06 -0.04 3.06 2.99 3n58C1 PHE 364 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.22 3n58C1 PHE 364 HE2 -0.02 -0.05 -0.15 -0.04 7.38 7.13 3n58C1 PHE 364 HZ 0.00 -0.14 -0.21 -0.04 7.32 6.93 3n58C1 PRO 365 HA 0.05 0.09 0.36 -0.51 4.44 4.44 3n58C1 PRO 365 HB2 0.08 0.01 0.07 -0.04 2.28 2.40 3n58C1 PRO 365 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 3n58C1 PRO 365 HG2 0.09 0.03 0.10 -0.04 2.03 2.20 3n58C1 PRO 365 HG3 0.03 0.07 0.13 -0.04 2.03 2.23 3n58C1 PRO 365 HD2 0.29 0.09 0.19 -0.04 3.68 4.21 3n58C1 PRO 365 HD3 -0.01 0.16 0.25 -0.04 3.65 4.00 3n58C1 ASP 366 H 0.12 0.06 -0.34 -0.55 8.40 7.69 3n58C1 ASP 366 HA 0.04 0.15 0.41 -0.75 4.63 4.48 3n58C1 ASP 366 HB2 0.02 0.04 0.17 -0.04 2.71 2.91 3n58C1 ASP 366 HB3 0.04 -0.02 0.07 -0.04 2.70 2.75 3n58C1 GLY 367 H 0.08 0.68 -0.45 -0.55 8.43 8.19 3n58C1 GLY 367 HA2 0.04 0.02 0.26 -0.51 4.01 3.83 3n58C1 GLY 367 HA3 0.03 0.11 0.54 -0.51 4.01 4.18 3n58C1 LYS 368 H 0.06 -0.02 -0.42 -0.55 8.42 7.49 3n58C1 LYS 368 HA 0.01 0.06 0.54 -0.75 4.32 4.17 3n58C1 LYS 368 HB2 -0.04 0.02 0.03 -0.04 1.87 1.84 3n58C1 LYS 368 HB3 -0.08 -0.07 0.01 -0.04 1.79 1.60 3n58C1 LYS 368 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.27 3n58C1 LYS 368 HG3 -0.06 -0.11 -0.01 -0.04 1.46 1.24 3n58C1 LYS 368 HD2 -0.14 0.06 -0.65 -0.04 1.69 0.92 3n58C1 LYS 368 HD3 -0.17 0.27 -0.05 -0.04 1.68 1.70 3n58C1 LYS 368 HE2 -0.36 -0.24 -0.19 -0.04 2.99 2.17 3n58C1 LYS 368 HE3 -0.36 -0.09 -0.32 -0.04 2.99 2.18 3n58C1 ARG 369 H 0.01 0.08 0.29 -0.55 8.46 8.28 3n58C1 ARG 369 HA 0.07 0.37 1.05 -0.75 4.34 5.08 3n58C1 ARG 369 HB2 -0.00 -0.08 0.14 -0.04 1.90 1.93 3n58C1 ARG 369 HB3 -0.01 0.03 0.00 -0.04 1.80 1.78 3n58C1 ARG 369 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.49 3n58C1 ARG 369 HG3 0.03 0.11 -0.23 -0.04 1.67 1.53 3n58C1 ARG 369 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3n58C1 ARG 369 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3n58C1 LEU 370 H 0.02 0.64 0.42 -0.55 8.37 8.90 3n58C1 LEU 370 HA -0.03 0.26 0.91 -0.75 4.35 4.74 3n58C1 LEU 370 HB2 0.01 -0.10 0.05 -0.04 1.64 1.55 3n58C1 LEU 370 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.52 3n58C1 LEU 370 HG 0.09 0.03 -0.22 -0.04 1.64 1.50 3n58C1 LEU 370 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.84 3n58C1 LEU 370 HD23 -0.06 0.07 -0.06 -0.04 0.89 0.79 3n58C1 ILE 371 H -0.05 0.69 0.21 -0.55 8.25 8.55 3n58C1 ILE 371 HA -0.09 0.25 1.06 -0.75 4.18 4.64 3n58C1 ILE 371 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 3n58C1 ILE 371 HG12 -0.04 -0.00 -0.08 -0.04 1.49 1.32 3n58C1 ILE 371 HG13 -0.04 -0.07 -0.23 -0.04 1.21 0.83 3n58C1 ILE 371 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.67 3n58C1 ILE 371 HD13 -0.03 0.04 -0.05 -0.04 0.88 0.80 3n58C1 LEU 372 H -0.16 0.82 0.36 -0.55 8.37 8.84 3n58C1 LEU 372 HA -0.08 0.24 1.03 -0.75 4.35 4.79 3n58C1 LEU 372 HB2 -0.23 0.02 -0.06 -0.04 1.64 1.33 3n58C1 LEU 372 HB3 -0.32 0.00 0.07 -0.04 1.64 1.35 3n58C1 LEU 372 HG -0.05 -0.15 -0.30 -0.04 1.64 1.11 3n58C1 LEU 372 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 3n58C1 LEU 372 HD23 -0.10 -0.00 -0.18 -0.04 0.89 0.56 3n58C1 LEU 373 H -0.03 0.47 0.36 -0.55 8.37 8.62 3n58C1 LEU 373 HA -0.05 0.37 0.99 -0.75 4.35 4.90 3n58C1 LEU 373 HB2 -0.02 -0.15 0.20 -0.04 1.64 1.63 3n58C1 LEU 373 HB3 -0.03 0.05 0.07 -0.04 1.64 1.69 3n58C1 LEU 373 HG -0.03 0.05 -0.13 -0.04 1.64 1.49 3n58C1 LEU 373 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.73 3n58C1 LEU 373 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.79 3n58C1 SER 374 H -0.08 0.82 0.28 -0.55 8.46 8.93 3n58C1 SER 374 HA -0.25 0.06 0.35 -0.75 4.49 3.89 3n58C1 SER 374 HB2 0.01 0.18 -0.31 -0.04 3.95 3.79 3n58C1 SER 374 HB3 0.08 -0.15 0.07 -0.04 3.93 3.89 3n58C1 GLU 375 H 0.02 0.18 -0.47 -0.55 8.60 7.79 3n58C1 GLU 375 HA 0.20 0.07 0.13 -0.75 4.29 3.93 3n58C1 GLU 375 HB2 0.40 0.07 -0.16 -0.04 2.09 2.36 3n58C1 GLU 375 HB3 0.30 -0.02 0.14 -0.04 1.99 2.38 3n58C1 GLU 375 HG2 0.44 0.07 -0.06 -0.04 2.34 2.75 3n58C1 GLU 375 HG3 0.11 -0.06 -0.16 -0.04 2.34 2.19 3n58C1 GLY 376 H 0.07 0.48 -0.33 -0.55 8.43 8.10 3n58C1 GLY 376 HA2 0.07 -0.04 0.26 -0.51 4.01 3.79 3n58C1 GLY 376 HA3 0.10 0.06 0.49 -0.51 4.01 4.15 3n58C1 ARG 377 H 0.14 0.63 -0.30 -0.55 8.46 8.38 3n58C1 ARG 377 HA 0.07 0.05 0.73 -0.75 4.34 4.44 3n58C1 ARG 377 HB2 0.31 0.30 0.09 -0.04 1.90 2.56 3n58C1 ARG 377 HB3 0.11 -0.13 0.04 -0.04 1.80 1.78 3n58C1 ARG 377 HG2 -0.00 -0.12 0.07 -0.04 1.67 1.58 3n58C1 ARG 377 HG3 0.09 -0.02 -0.10 -0.04 1.67 1.59 3n58C1 ARG 377 HD2 0.23 0.20 -0.02 -0.04 3.22 3.59 3n58C1 ARG 377 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 3n58C1 LEU 378 H -0.01 0.09 0.04 -0.55 8.37 7.94 3n58C1 LEU 378 HA -0.00 0.26 0.35 -0.75 4.35 4.20 3n58C1 LEU 378 HB2 -0.09 -0.18 0.05 -0.04 1.64 1.37 3n58C1 LEU 378 HB3 -0.05 0.04 0.01 -0.04 1.64 1.59 3n58C1 LEU 378 HG -0.11 0.21 -0.00 -0.04 1.64 1.70 3n58C1 LEU 378 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.84 3n58C1 LEU 378 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.67 3n58C1 LEU 379 H 0.00 0.34 0.32 -0.55 8.37 8.49 3n58C1 LEU 379 HA 0.00 0.11 0.21 -0.75 4.35 3.92 3n58C1 LEU 379 HB2 -0.01 0.08 0.01 -0.04 1.64 1.68 3n58C1 LEU 379 HB3 0.00 0.03 0.11 -0.04 1.64 1.74 3n58C1 LEU 379 HG 0.00 -0.15 -0.03 -0.04 1.64 1.42 3n58C1 LEU 379 HD13 -0.00 0.05 -0.43 -0.04 0.93 0.51 3n58C1 LEU 379 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.67 3n58C1 ASN 380 H -0.01 0.04 -0.10 -0.55 8.53 7.92 3n58C1 ASN 380 HA 0.01 0.24 0.44 -0.75 4.76 4.69 3n58C1 ASN 380 HB2 0.04 0.03 -0.13 -0.04 2.88 2.77 3n58C1 ASN 380 HB3 0.03 0.05 -0.18 -0.04 2.79 2.64 3n58C1 ASN 380 HD21 -0.14 -0.01 -0.09 -0.04 7.03 6.74 3n58C1 ASN 380 HD22 0.11 0.05 -0.18 -0.04 7.74 7.68 3n58C1 LEU 381 H -0.07 0.07 -0.32 -0.55 8.37 7.51 3n58C1 LEU 381 HA -0.06 0.08 0.43 -0.75 4.35 4.04 3n58C1 LEU 381 HB2 -0.18 -0.01 -0.02 -0.04 1.64 1.39 3n58C1 LEU 381 HB3 -0.14 0.04 -0.09 -0.04 1.64 1.41 3n58C1 LEU 381 HG -0.22 -0.12 -0.13 -0.04 1.64 1.13 3n58C1 LEU 381 HD13 -0.74 -0.03 -0.04 -0.04 0.93 0.08 3n58C1 LEU 381 HD23 -0.19 0.02 -0.14 -0.04 0.89 0.54 3n58C1 GLY 382 H -0.01 0.37 -0.09 -0.55 8.43 8.16 3n58C1 GLY 382 HA2 0.06 0.23 0.41 -0.51 4.01 4.20 3n58C1 GLY 382 HA3 0.03 -0.06 0.21 -0.51 4.01 3.68 3n58C1 ASN 383 H -0.01 0.55 -0.02 -0.55 8.53 8.50 3n58C1 ASN 383 HA -0.03 0.20 0.75 -0.75 4.76 4.93 3n58C1 ASN 383 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 3n58C1 ASN 383 HB3 -0.01 0.12 0.17 -0.04 2.79 3.03 3n58C1 ASN 383 HD21 -0.05 0.23 0.11 -0.04 7.03 7.28 3n58C1 ASN 383 HD22 -0.03 0.07 0.07 -0.04 7.74 7.80 3n58C1 ALA 384 H 0.00 0.04 -0.46 -0.55 8.40 7.44 3n58C1 ALA 384 HA 0.03 0.21 0.69 -0.75 4.34 4.51 3n58C1 ALA 384 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3n58C1 THR 385 H 0.03 0.12 0.16 -0.55 8.28 8.03 3n58C1 THR 385 HA 0.01 0.29 0.99 -0.75 4.39 4.94 3n58C1 THR 385 HB 0.03 -0.14 0.15 -0.04 4.32 4.32 3n58C1 THR 385 HG23 0.07 0.01 -0.18 -0.04 1.22 1.08 3n58C1 GLY 386 H -0.01 0.52 -0.12 -0.55 8.43 8.27 3n58C1 GLY 386 HA2 -0.06 -0.13 0.05 -0.51 4.01 3.35 3n58C1 GLY 386 HA3 -0.09 0.02 0.46 -0.51 4.01 3.89 3n58C1 HIS 387 H -0.13 -0.01 0.09 -0.55 8.41 7.82 3n58C1 HIS 387 HA 0.01 0.16 0.35 -0.75 4.63 4.39 3n58C1 HIS 387 HB2 -0.04 -0.06 0.04 -0.04 3.26 3.16 3n58C1 HIS 387 HB3 -0.01 0.05 0.01 -0.04 3.20 3.22 3n58C1 HIS 387 HD2 -0.03 -0.05 -0.03 -0.04 6.97 6.82 3n58C1 HIS 387 HE1 -0.01 -0.02 -0.30 -0.04 7.75 7.38 3n58C1 PRO 388 HA 0.07 0.13 0.37 -0.51 4.44 4.49 3n58C1 PRO 388 HB2 0.09 -0.12 -0.01 -0.04 2.28 2.21 3n58C1 PRO 388 HB3 0.06 0.11 0.12 -0.04 2.02 2.28 3n58C1 PRO 388 HG2 0.05 0.09 0.07 -0.04 2.03 2.20 3n58C1 PRO 388 HG3 0.05 0.15 0.08 -0.04 2.03 2.27 3n58C1 PRO 388 HD2 0.05 -0.01 0.17 -0.04 3.68 3.85 3n58C1 PRO 388 HD3 0.06 0.18 0.24 -0.04 3.65 4.09 3n58C1 SER 389 H 0.07 0.21 0.15 -0.55 8.46 8.34 3n58C1 SER 389 HA 0.03 -0.01 0.31 -0.75 4.49 4.08 3n58C1 SER 389 HB2 0.09 0.05 0.11 -0.04 3.95 4.16 3n58C1 SER 389 HB3 0.06 0.12 -0.03 -0.04 3.93 4.05 3n58C1 PHE 390 H 0.20 0.09 -0.14 -0.55 8.34 7.94 3n58C1 PHE 390 HA 0.05 0.42 0.43 -0.75 4.62 4.76 3n58C1 PHE 390 HB2 0.02 0.06 0.16 -0.04 3.15 3.35 3n58C1 PHE 390 HB3 0.00 -0.10 0.07 -0.04 3.06 3.00 3n58C1 PHE 390 HD2 0.02 0.05 -0.04 -0.04 7.28 7.27 3n58C1 PHE 390 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 3n58C1 PHE 390 HZ 0.08 0.17 0.02 -0.04 7.32 7.55 3n58C1 VAL 391 H 0.12 0.17 -0.20 -0.55 8.24 7.79 3n58C1 VAL 391 HA -0.11 0.12 0.38 -0.75 4.13 3.77 3n58C1 VAL 391 HB 0.11 0.07 0.01 -0.04 2.12 2.27 3n58C1 VAL 391 HG13 0.03 0.06 -0.09 -0.04 0.97 0.92 3n58C1 VAL 391 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 3n58C1 MET 392 H -0.06 0.48 -0.20 -0.55 8.47 8.15 3n58C1 MET 392 HA -0.36 -0.07 0.44 -0.75 4.52 3.77 3n58C1 MET 392 HB2 -0.13 0.17 0.03 -0.04 2.15 2.18 3n58C1 MET 392 HB3 -0.63 -0.09 -0.01 -0.04 2.03 1.26 3n58C1 MET 392 HG2 -0.01 0.29 -0.18 -0.04 2.63 2.69 3n58C1 MET 392 HG3 -0.10 -0.06 -0.05 -0.04 2.56 2.31 3n58C1 MET 392 HE3 -0.61 -0.02 -0.01 -0.04 2.10 1.42 3n58C1 SER 393 H -0.14 0.57 -0.35 -0.55 8.46 7.99 3n58C1 SER 393 HA 0.03 -0.01 0.45 -0.75 4.49 4.21 3n58C1 SER 393 HB2 -0.01 0.07 0.15 -0.04 3.95 4.13 3n58C1 SER 393 HB3 -0.14 0.38 0.22 -0.04 3.93 4.35 3n58C1 ALA 394 H -0.37 0.41 -0.16 -0.55 8.40 7.72 3n58C1 ALA 394 HA -0.37 0.07 0.48 -0.75 4.34 3.77 3n58C1 ALA 394 HB3 -0.52 0.05 0.16 -0.04 1.41 1.07 3n58C1 SER 395 H -0.20 0.33 -0.07 -0.55 8.46 7.97 3n58C1 SER 395 HA -0.02 0.04 0.43 -0.75 4.49 4.18 3n58C1 SER 395 HB2 -0.41 0.11 0.18 -0.04 3.95 3.79 3n58C1 SER 395 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.81 3n58C1 PHE 396 H -0.06 0.63 -0.14 -0.55 8.34 8.23 3n58C1 PHE 396 HA 0.03 -0.04 0.25 -0.75 4.62 4.10 3n58C1 PHE 396 HB2 0.00 0.12 0.07 -0.04 3.15 3.30 3n58C1 PHE 396 HB3 0.01 0.00 -0.01 -0.04 3.06 3.02 3n58C1 PHE 396 HD2 0.01 0.02 -0.21 -0.04 7.28 7.07 3n58C1 PHE 396 HE2 0.03 -0.13 -0.33 -0.04 7.38 6.91 3n58C1 PHE 396 HZ 0.07 -0.07 -0.10 -0.04 7.32 7.18 3n58C1 THR 397 H 0.10 0.49 -0.31 -0.55 8.28 8.02 3n58C1 THR 397 HA 0.09 0.07 0.47 -0.75 4.39 4.27 3n58C1 THR 397 HB 0.08 0.07 0.09 -0.04 4.32 4.52 3n58C1 THR 397 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 3n58C1 ASN 398 H 0.05 0.40 -0.26 -0.55 8.53 8.18 3n58C1 ASN 398 HA 0.03 0.04 0.49 -0.75 4.76 4.56 3n58C1 ASN 398 HB2 0.05 0.26 0.18 -0.04 2.88 3.33 3n58C1 ASN 398 HB3 0.04 -0.09 -0.01 -0.04 2.79 2.70 3n58C1 ASN 398 HD21 -0.04 -0.17 -0.18 -0.04 7.03 6.61 3n58C1 ASN 398 HD22 -0.02 0.21 -0.04 -0.04 7.74 7.86 3n58C1 GLN 399 H 0.12 0.40 -0.13 -0.55 8.47 8.32 3n58C1 GLN 399 HA 0.06 -0.05 0.37 -0.75 4.36 3.99 3n58C1 GLN 399 HB2 0.14 0.17 0.13 -0.04 2.15 2.55 3n58C1 GLN 399 HB3 0.05 0.02 -0.10 -0.04 2.02 1.95 3n58C1 GLN 399 HG2 0.20 0.04 -0.05 -0.04 2.40 2.55 3n58C1 GLN 399 HG3 0.22 -0.05 -0.09 -0.04 2.39 2.44 3n58C1 GLN 399 HE21 0.06 0.04 -0.24 -0.04 6.97 6.79 3n58C1 GLN 399 HE22 0.15 -0.09 -0.11 -0.04 7.69 7.60 3n58C1 VAL 400 H 0.05 0.47 -0.30 -0.55 8.24 7.92 3n58C1 VAL 400 HA -0.02 0.04 0.34 -0.75 4.13 3.74 3n58C1 VAL 400 HB 0.04 0.09 0.14 -0.04 2.12 2.35 3n58C1 VAL 400 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.71 3n58C1 VAL 400 HG23 0.02 0.04 -0.03 -0.04 0.95 0.93 3n58C1 LEU 401 H 0.01 0.50 -0.11 -0.55 8.37 8.23 3n58C1 LEU 401 HA -0.07 0.07 0.42 -0.75 4.35 4.02 3n58C1 LEU 401 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 3n58C1 LEU 401 HB3 0.00 -0.05 0.02 -0.04 1.64 1.56 3n58C1 LEU 401 HG 0.05 0.13 0.06 -0.04 1.64 1.83 3n58C1 LEU 401 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 3n58C1 LEU 401 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 3n58C1 GLY 402 H 0.00 0.63 -0.18 -0.55 8.43 8.33 3n58C1 GLY 402 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 3n58C1 GLY 402 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.70 3n58C1 GLN 403 H -0.03 0.52 -0.24 -0.55 8.47 8.17 3n58C1 GLN 403 HA -0.03 0.00 0.37 -0.75 4.36 3.95 3n58C1 GLN 403 HB2 -0.05 0.13 0.11 -0.04 2.15 2.30 3n58C1 GLN 403 HB3 -0.06 0.02 -0.08 -0.04 2.02 1.86 3n58C1 GLN 403 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 3n58C1 GLN 403 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 3n58C1 GLN 403 HE21 -0.04 0.16 -0.20 -0.04 6.97 6.85 3n58C1 GLN 403 HE22 -0.02 -0.14 -0.00 -0.04 7.69 7.49 3n58C1 ILE 404 H -0.07 0.52 -0.14 -0.55 8.25 8.01 3n58C1 ILE 404 HA -0.01 0.10 0.33 -0.75 4.18 3.85 3n58C1 ILE 404 HB -0.15 0.02 0.13 -0.04 1.89 1.86 3n58C1 ILE 404 HG12 -0.24 0.02 -0.06 -0.04 1.49 1.18 3n58C1 ILE 404 HG13 -0.19 0.10 0.01 -0.04 1.21 1.10 3n58C1 ILE 404 HG23 -0.15 0.00 -0.12 -0.04 0.93 0.61 3n58C1 ILE 404 HD13 -0.77 -0.03 -0.09 -0.04 0.88 -0.05 3n58C1 GLU 405 H -0.04 0.52 -0.20 -0.55 8.60 8.33 3n58C1 GLU 405 HA 0.04 0.02 0.33 -0.75 4.29 3.94 3n58C1 GLU 405 HB2 -0.08 0.05 0.12 -0.04 2.09 2.14 3n58C1 GLU 405 HB3 -0.06 -0.01 -0.11 -0.04 1.99 1.77 3n58C1 GLU 405 HG2 0.02 0.11 0.01 -0.04 2.34 2.45 3n58C1 GLU 405 HG3 0.09 -0.11 -0.04 -0.04 2.34 2.24 3n58C1 LEU 406 H -0.10 0.46 -0.15 -0.55 8.37 8.03 3n58C1 LEU 406 HA -0.24 0.07 0.15 -0.75 4.35 3.58 3n58C1 LEU 406 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.49 3n58C1 LEU 406 HB3 -0.11 0.08 -0.11 -0.04 1.64 1.46 3n58C1 LEU 406 HG -0.27 0.01 -0.07 -0.04 1.64 1.26 3n58C1 LEU 406 HD13 -0.11 -0.03 -0.22 -0.04 0.93 0.52 3n58C1 LEU 406 HD23 -0.81 0.01 -0.18 -0.04 0.89 -0.14 3n58C1 PHE 407 H 0.11 0.42 -0.35 -0.55 8.34 7.96 3n58C1 PHE 407 HA -0.06 0.14 0.76 -0.75 4.62 4.71 3n58C1 PHE 407 HB2 -0.06 -0.12 0.02 -0.04 3.15 2.95 3n58C1 PHE 407 HB3 -0.06 0.08 0.05 -0.04 3.06 3.09 3n58C1 PHE 407 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 3n58C1 PHE 407 HE2 -0.05 0.11 -0.13 -0.04 7.38 7.27 3n58C1 PHE 407 HZ -0.05 0.03 -0.37 -0.04 7.32 6.89 3n58C1 THR 408 H 0.05 0.52 -0.05 -0.55 8.28 8.26 3n58C1 THR 408 HA -0.20 0.22 0.79 -0.75 4.39 4.45 3n58C1 THR 408 HB 0.00 -0.07 0.17 -0.04 4.32 4.39 3n58C1 THR 408 HG23 0.16 0.01 0.06 -0.04 1.22 1.41 3n58C1 ARG 409 H 0.00 0.42 -0.19 -0.55 8.46 8.13 3n58C1 ARG 409 HA 0.00 0.13 0.84 -0.75 4.34 4.56 3n58C1 ARG 409 HB2 0.19 0.08 0.12 -0.04 1.90 2.25 3n58C1 ARG 409 HB3 0.06 0.00 0.17 -0.04 1.80 1.98 3n58C1 ARG 409 HG2 0.02 0.18 -0.26 -0.04 1.67 1.57 3n58C1 ARG 409 HG3 0.05 0.02 -0.26 -0.04 1.67 1.44 3n58C1 ARG 409 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.18 3n58C1 ARG 409 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.15 3n58C1 THR 410 H -0.04 0.27 -0.16 -0.55 8.28 7.80 3n58C1 THR 410 HA 0.07 0.07 0.26 -0.75 4.39 4.03 3n58C1 THR 410 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 3n58C1 THR 410 HG23 -0.01 0.01 0.17 -0.04 1.22 1.35 3n58C1 ASP 411 H 0.01 0.05 -0.30 -0.55 8.40 7.61 3n58C1 ASP 411 HA 0.02 0.21 0.49 -0.75 4.63 4.60 3n58C1 ASP 411 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 3n58C1 ASP 411 HB3 -0.01 0.03 0.07 -0.04 2.70 2.74 3n58C1 ALA 412 H 0.02 0.46 -0.29 -0.55 8.40 8.04 3n58C1 ALA 412 HA -0.12 0.04 0.54 -0.75 4.34 4.05 3n58C1 ALA 412 HB3 -0.27 0.00 0.10 -0.04 1.41 1.19 3n58C1 TYR 413 H 0.08 0.42 -0.45 -0.55 8.29 7.79 3n58C1 TYR 413 HA -0.15 0.04 0.85 -0.75 4.56 4.55 3n58C1 TYR 413 HB2 -0.12 0.21 0.08 -0.04 3.06 3.19 3n58C1 TYR 413 HB3 -0.29 -0.01 0.04 -0.04 2.98 2.68 3n58C1 TYR 413 HD2 -1.01 0.10 -0.08 -0.04 7.15 6.12 3n58C1 TYR 413 HE2 -0.21 -0.01 -0.12 -0.04 6.85 6.46 3n58C1 LYS 414 H 0.37 0.02 0.14 -0.55 8.42 8.40 3n58C1 LYS 414 HA 0.13 0.29 0.82 -0.75 4.32 4.79 3n58C1 ASN 415 H 0.09 0.15 0.01 -0.55 8.53 8.24 3n58C1 ASN 415 HA 0.10 0.09 -0.00 -0.75 4.76 4.20 3n58C1 GLU 416 H 0.29 0.61 -0.05 -0.55 8.60 8.91 3n58C1 GLU 416 HA 0.04 0.13 0.68 -0.75 4.29 4.39 3n58C1 GLU 416 HB2 -0.15 0.02 -0.02 -0.04 2.09 1.90 3n58C1 GLU 416 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 3n58C1 GLU 416 HG2 0.10 -0.08 -0.62 -0.04 2.34 1.69 3n58C1 GLU 416 HG3 0.09 0.01 -0.20 -0.04 2.34 2.20 3n58C1 VAL 417 H -0.01 0.11 0.14 -0.55 8.24 7.94 3n58C1 VAL 417 HA 0.08 0.23 0.87 -0.75 4.13 4.55 3n58C1 VAL 417 HB -0.02 -0.01 0.14 -0.04 2.12 2.18 3n58C1 VAL 417 HG13 -0.23 -0.03 -0.15 -0.04 0.97 0.52 3n58C1 VAL 417 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 3n58C1 TYR 418 H 0.28 0.80 0.53 -0.55 8.29 9.34 3n58C1 TYR 418 HA 0.13 0.16 0.90 -0.75 4.56 5.00 3n58C1 TYR 418 HB2 0.10 -0.00 0.08 -0.04 3.06 3.20 3n58C1 TYR 418 HB3 0.19 0.06 0.08 -0.04 2.98 3.27 3n58C1 TYR 418 HD2 0.15 0.09 0.02 -0.04 7.15 7.37 3n58C1 TYR 418 HE2 0.11 0.07 0.02 -0.04 6.85 7.02 3n58C1 VAL 419 H 0.21 0.26 0.20 -0.55 8.24 8.36 3n58C1 VAL 419 HA 0.13 0.11 0.68 -0.75 4.13 4.30 3n58C1 VAL 419 HB 0.11 0.01 0.05 -0.04 2.12 2.24 3n58C1 VAL 419 HG13 0.13 0.02 -0.06 -0.04 0.97 1.02 3n58C1 VAL 419 HG23 0.13 0.02 -0.05 -0.04 0.95 1.01 3n58C1 LEU 420 H 0.08 0.06 0.06 -0.55 8.37 8.03 3n58C1 LEU 420 HA 0.10 0.17 0.47 -0.75 4.35 4.33 3n58C1 LEU 420 HB2 0.04 -0.11 0.06 -0.04 1.64 1.58 3n58C1 LEU 420 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 3n58C1 LEU 420 HG 0.05 -0.08 -0.03 -0.04 1.64 1.54 3n58C1 LEU 420 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 3n58C1 LEU 420 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 3n58C1 PRO 421 HA 0.09 0.16 0.53 -0.51 4.44 4.71 3n58C1 PRO 421 HB2 0.24 -0.09 0.08 -0.04 2.28 2.47 3n58C1 PRO 421 HB3 0.14 0.15 0.15 -0.04 2.02 2.42 3n58C1 PRO 421 HG2 -0.22 -0.13 0.08 -0.04 2.03 1.71 3n58C1 PRO 421 HG3 0.14 0.17 0.09 -0.04 2.03 2.39 3n58C1 PRO 421 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 3n58C1 PRO 421 HD3 0.10 0.26 0.22 -0.04 3.65 4.18 3n58C1 LYS 422 H 0.09 0.24 0.21 -0.55 8.42 8.41 3n58C1 LYS 422 HA 0.07 0.05 0.28 -0.75 4.32 3.96 3n58C1 LYS 422 HB2 0.09 0.11 0.16 -0.04 1.87 2.20 3n58C1 LYS 422 HB3 0.09 0.05 0.14 -0.04 1.79 2.02 3n58C1 LYS 422 HG2 0.13 -0.09 -0.01 -0.04 1.46 1.45 3n58C1 LYS 422 HG3 0.16 -0.01 0.08 -0.04 1.46 1.65 3n58C1 LYS 422 HD2 0.10 0.07 0.01 -0.04 1.69 1.84 3n58C1 LYS 422 HD3 0.22 -0.14 0.02 -0.04 1.68 1.75 3n58C1 LYS 422 HE2 0.11 0.02 -0.15 -0.04 2.99 2.92 3n58C1 LYS 422 HE3 0.17 0.01 -0.21 -0.04 2.99 2.92 3n58C1 HIS 423 H 0.21 0.14 -0.17 -0.55 8.41 8.05 3n58C1 HIS 423 HA 0.03 0.06 0.33 -0.75 4.63 4.30 3n58C1 HIS 423 HB2 0.01 0.11 0.04 -0.04 3.26 3.38 3n58C1 HIS 423 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 3n58C1 HIS 423 HD2 0.03 -0.09 -0.00 -0.04 6.97 6.86 3n58C1 HIS 423 HE1 0.04 0.06 -0.06 -0.04 7.75 7.76 3n58C1 LEU 424 H -0.42 0.28 -0.35 -0.55 8.37 7.33 3n58C1 LEU 424 HA -0.15 0.14 0.61 -0.75 4.35 4.19 3n58C1 LEU 424 HB2 -0.16 0.15 0.09 -0.04 1.64 1.68 3n58C1 LEU 424 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 3n58C1 LEU 424 HG -0.57 -0.03 0.00 -0.04 1.64 1.00 3n58C1 LEU 424 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3n58C1 LEU 424 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 3n58C1 ASP 425 H -0.03 0.37 -0.06 -0.55 8.40 8.13 3n58C1 ASP 425 HA -0.01 -0.03 0.42 -0.75 4.63 4.25 3n58C1 ASP 425 HB2 0.03 0.10 0.14 -0.04 2.71 2.94 3n58C1 ASP 425 HB3 0.04 0.10 0.06 -0.04 2.70 2.85 3n58C1 GLU 426 H 0.05 0.67 -0.15 -0.55 8.60 8.62 3n58C1 GLU 426 HA 0.08 -0.02 0.39 -0.75 4.29 3.99 3n58C1 GLU 426 HB2 0.11 0.12 0.11 -0.04 2.09 2.38 3n58C1 GLU 426 HB3 0.16 0.03 0.00 -0.04 1.99 2.15 3n58C1 GLU 426 HG2 0.19 -0.04 0.02 -0.04 2.34 2.48 3n58C1 GLU 426 HG3 0.13 0.11 0.04 -0.04 2.34 2.58 3n58C1 LYS 427 H 0.04 0.41 -0.25 -0.55 8.42 8.07 3n58C1 LYS 427 HA 0.06 0.03 0.44 -0.75 4.32 4.10 3n58C1 LYS 427 HB2 0.06 0.13 0.20 -0.04 1.87 2.21 3n58C1 LYS 427 HB3 0.02 0.09 0.19 -0.04 1.79 2.06 3n58C1 LYS 427 HG2 0.04 -0.05 -0.16 -0.04 1.46 1.25 3n58C1 LYS 427 HG3 0.05 0.00 0.04 -0.04 1.46 1.50 3n58C1 LYS 427 HD2 0.08 0.01 -0.00 -0.04 1.69 1.73 3n58C1 LYS 427 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.66 3n58C1 LYS 427 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.91 3n58C1 LYS 427 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 3n58C1 VAL 428 H 0.02 0.55 -0.18 -0.55 8.24 8.07 3n58C1 VAL 428 HA 0.06 0.03 0.34 -0.75 4.13 3.81 3n58C1 VAL 428 HB -0.03 0.12 0.18 -0.04 2.12 2.34 3n58C1 VAL 428 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 3n58C1 VAL 428 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3n58C1 ALA 429 H -0.02 0.42 -0.11 -0.55 8.40 8.14 3n58C1 ALA 429 HA -0.11 0.00 0.46 -0.75 4.34 3.94 3n58C1 ALA 429 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 3n58C1 ARG 430 H 0.05 0.52 -0.20 -0.55 8.46 8.28 3n58C1 ARG 430 HA 0.05 -0.01 0.39 -0.75 4.34 4.03 3n58C1 ARG 430 HB2 0.07 0.11 0.14 -0.04 1.90 2.18 3n58C1 ARG 430 HB3 0.05 0.15 0.14 -0.04 1.80 2.10 3n58C1 ARG 430 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 3n58C1 ARG 430 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 3n58C1 ARG 430 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 3n58C1 ARG 430 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.20 3n58C1 LEU 431 H 0.05 0.46 -0.31 -0.55 8.37 8.02 3n58C1 LEU 431 HA -0.04 0.05 0.37 -0.75 4.35 3.98 3n58C1 LEU 431 HB2 -0.07 0.12 0.09 -0.04 1.64 1.74 3n58C1 LEU 431 HB3 -0.21 -0.07 -0.02 -0.04 1.64 1.30 3n58C1 LEU 431 HG 0.00 0.18 0.03 -0.04 1.64 1.81 3n58C1 LEU 431 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 3n58C1 LEU 431 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.81 3n58C1 HIS 432 H 0.13 0.40 -0.50 -0.55 8.41 7.89 3n58C1 HIS 432 HA 0.04 0.11 0.74 -0.75 4.63 4.76 3n58C1 HIS 432 HB2 -0.09 0.11 0.10 -0.04 3.26 3.34 3n58C1 HIS 432 HB3 0.05 -0.05 0.10 -0.04 3.20 3.25 3n58C1 HIS 432 HD2 -0.89 0.07 0.04 -0.04 6.97 6.14 3n58C1 HIS 432 HE1 -0.13 -0.00 -0.08 -0.04 7.75 7.49 3n58C1 LEU 433 H 0.08 0.36 -0.19 -0.55 8.37 8.08 3n58C1 LEU 433 HA 0.10 0.03 0.41 -0.75 4.35 4.14 3n58C1 LEU 433 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 3n58C1 LEU 433 HB3 0.04 0.15 0.04 -0.04 1.64 1.83 3n58C1 LEU 433 HG 0.07 0.21 0.05 -0.04 1.64 1.93 3n58C1 LEU 433 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.88 3n58C1 LEU 433 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 3n58C1 ASP 434 H 0.04 0.24 -0.11 -0.55 8.40 8.01 3n58C1 ASP 434 HA 0.02 0.07 0.31 -0.75 4.63 4.27 3n58C1 ASP 434 HB2 0.01 0.01 0.07 -0.04 2.71 2.77 3n58C1 ASP 434 HB3 0.01 0.02 0.01 -0.04 2.70 2.71 3n58C1 LYS 435 H 0.06 0.14 -0.17 -0.55 8.42 7.89 3n58C1 LYS 435 HA 0.04 0.05 0.40 -0.75 4.32 4.05 3n58C1 LYS 435 HB2 0.13 -0.02 0.10 -0.04 1.87 2.04 3n58C1 LYS 435 HB3 0.27 0.18 0.02 -0.04 1.79 2.21 3n58C1 LYS 435 HG2 0.41 -0.04 0.00 -0.04 1.46 1.79 3n58C1 LYS 435 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.23 3n58C1 LYS 435 HD2 0.04 -0.02 0.14 -0.04 1.69 1.81 3n58C1 LYS 435 HD3 0.11 0.06 0.08 -0.04 1.68 1.89 3n58C1 LYS 435 HE2 0.09 -0.04 0.12 -0.04 2.99 3.12 3n58C1 LYS 435 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.92 3n58C1 LEU 436 H 0.04 0.37 -0.61 -0.55 8.37 7.62 3n58C1 LEU 436 HA -0.08 0.14 0.79 -0.75 4.35 4.44 3n58C1 LEU 436 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 3n58C1 LEU 436 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 3n58C1 LEU 436 HG 0.03 0.17 -0.02 -0.04 1.64 1.78 3n58C1 LEU 436 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 3n58C1 LEU 436 HD23 -0.58 -0.00 -0.11 -0.04 0.89 0.15 3n58C1 GLY 437 H 0.01 0.76 -0.04 -0.55 8.43 8.61 3n58C1 GLY 437 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 3n58C1 GLY 437 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 3n58C1 ALA 438 H 0.02 0.40 -0.15 -0.55 8.40 8.12 3n58C1 ALA 438 HA 0.01 0.10 0.68 -0.75 4.34 4.38 3n58C1 ALA 438 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 3n58C1 LYS 439 H 0.01 0.20 0.08 -0.55 8.42 8.15 3n58C1 LYS 439 HA 0.01 0.08 0.62 -0.75 4.32 4.28 3n58C1 LEU 440 H 0.01 0.16 0.13 -0.55 8.37 8.12 3n58C1 LEU 440 HA -0.00 0.06 0.60 -0.75 4.35 4.25 3n58C1 LEU 440 HB2 0.02 0.01 0.06 -0.04 1.64 1.68 3n58C1 LEU 440 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 3n58C1 LEU 440 HG -0.03 0.20 -0.05 -0.04 1.64 1.71 3n58C1 LEU 440 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 3n58C1 LEU 440 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3n58C1 THR 441 H -0.02 0.10 0.14 -0.55 8.28 7.95 3n58C1 THR 441 HA -0.00 0.12 0.67 -0.75 4.39 4.42 3n58C1 THR 441 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 3n58C1 THR 441 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 3n58C1 VAL 442 H 0.01 0.16 0.12 -0.55 8.24 7.98 3n58C1 VAL 442 HA 0.03 0.22 0.99 -0.75 4.13 4.62 3n58C1 VAL 442 HB 0.02 -0.05 0.07 -0.04 2.12 2.12 3n58C1 VAL 442 HG13 0.05 0.05 -0.14 -0.04 0.97 0.89 3n58C1 VAL 442 HG23 0.03 0.02 -0.11 -0.04 0.95 0.86 3n58C1 LEU 443 H 0.08 0.21 0.11 -0.55 8.37 8.22 3n58C1 LEU 443 HA 0.03 0.01 0.44 -0.75 4.35 4.07 3n58C1 LEU 443 HB2 0.13 0.00 0.08 -0.04 1.64 1.82 3n58C1 LEU 443 HB3 0.08 -0.00 -0.09 -0.04 1.64 1.59 3n58C1 LEU 443 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 3n58C1 LEU 443 HD13 0.26 0.01 -0.13 -0.04 0.93 1.03 3n58C1 LEU 443 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.75 3n58C1 SER 444 H 0.02 0.10 0.19 -0.55 8.46 8.23 3n58C1 SER 444 HA 0.02 0.18 0.63 -0.75 4.49 4.57 3n58C1 SER 444 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 3n58C1 SER 444 HB3 0.01 0.15 0.18 -0.04 3.93 4.23 3n58C1 GLU 445 H 0.02 0.21 0.17 -0.55 8.60 8.46 3n58C1 GLU 445 HA 0.03 0.12 0.40 -0.75 4.29 4.09 3n58C1 GLU 445 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 3n58C1 GLU 445 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 3n58C1 GLU 445 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 3n58C1 GLU 445 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 3n58C1 GLU 446 H 0.02 0.02 -0.29 -0.55 8.60 7.81 3n58C1 GLU 446 HA 0.04 0.15 0.39 -0.75 4.29 4.12 3n58C1 GLU 446 HB2 0.01 -0.01 0.07 -0.04 2.09 2.13 3n58C1 GLU 446 HB3 0.00 -0.00 0.01 -0.04 1.99 1.97 3n58C1 GLU 446 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 3n58C1 GLU 446 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 3n58C1 GLN 447 H 0.03 0.01 -0.16 -0.55 8.47 7.80 3n58C1 GLN 447 HA 0.05 0.10 0.46 -0.75 4.36 4.23 3n58C1 GLN 447 HB2 0.04 -0.04 0.13 -0.04 2.15 2.24 3n58C1 GLN 447 HB3 0.05 0.07 -0.06 -0.04 2.02 2.04 3n58C1 GLN 447 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 3n58C1 GLN 447 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 3n58C1 GLN 447 HE21 -0.01 0.04 0.00 -0.04 6.97 6.96 3n58C1 GLN 447 HE22 -0.03 0.03 0.00 -0.04 7.69 7.65 3n58C1 ALA 448 H 0.07 0.52 -0.24 -0.55 8.40 8.20 3n58C1 ALA 448 HA 0.10 0.02 0.33 -0.75 4.34 4.04 3n58C1 ALA 448 HB3 0.07 0.06 -0.19 -0.04 1.41 1.31 3n58C1 ALA 449 H 0.07 0.41 -0.19 -0.55 8.40 8.15 3n58C1 ALA 449 HA 0.04 0.04 0.43 -0.75 4.34 4.10 3n58C1 ALA 449 HB3 0.05 0.02 0.13 -0.04 1.41 1.58 3n58C1 TYR 450 H 0.18 0.35 -0.34 -0.55 8.29 7.93 3n58C1 TYR 450 HA 0.01 0.01 0.27 -0.75 4.56 4.10 3n58C1 TYR 450 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 3n58C1 TYR 450 HB3 0.01 0.06 0.17 -0.04 2.98 3.18 3n58C1 TYR 450 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 3n58C1 TYR 450 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 3n58C1 ILE 451 H 0.11 0.33 -0.32 -0.55 8.25 7.81 3n58C1 ILE 451 HA -0.09 0.23 1.11 -0.75 4.18 4.68 3n58C1 ILE 451 HB 0.03 -0.05 0.15 -0.04 1.89 1.99 3n58C1 ILE 451 HG12 0.11 0.22 0.07 -0.04 1.49 1.85 3n58C1 ILE 451 HG13 0.07 0.00 -0.22 -0.04 1.21 1.03 3n58C1 ILE 451 HG23 0.15 -0.02 -0.08 -0.04 0.93 0.94 3n58C1 ILE 451 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.84 3n58C1 GLY 452 H 0.01 0.36 -0.13 -0.55 8.43 8.13 3n58C1 GLY 452 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3n58C1 GLY 452 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 3n58C1 VAL 453 H 0.03 0.57 0.11 -0.55 8.24 8.40 3n58C1 VAL 453 HA -0.02 0.16 0.76 -0.75 4.13 4.27 3n58C1 VAL 453 HB -0.07 0.06 0.16 -0.04 2.12 2.23 3n58C1 VAL 453 HG13 0.04 0.02 -0.29 -0.04 0.97 0.69 3n58C1 VAL 453 HG23 0.15 -0.01 -0.22 -0.04 0.95 0.82 3n58C1 THR 454 H -0.09 0.18 0.09 -0.55 8.28 7.92 3n58C1 THR 454 HA -0.01 0.20 0.76 -0.75 4.39 4.60 3n58C1 THR 454 HB -0.03 0.02 0.12 -0.04 4.32 4.39 3n58C1 THR 454 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 3n58C1 PRO 455 HA 0.17 0.06 0.46 -0.51 4.44 4.63 3n58C1 PRO 455 HB2 0.05 0.04 -0.03 -0.04 2.28 2.29 3n58C1 PRO 455 HB3 0.08 0.16 0.08 -0.04 2.02 2.29 3n58C1 PRO 455 HG2 0.03 0.02 0.03 -0.04 2.03 2.07 3n58C1 PRO 455 HG3 0.05 0.04 -0.10 -0.04 2.03 1.98 3n58C1 PRO 455 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 3n58C1 PRO 455 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 3n58C1 GLN 456 H -0.05 0.04 -0.40 -0.55 8.47 7.52 3n58C1 GLN 456 HA 0.03 0.14 0.54 -0.75 4.36 4.32 3n58C1 GLN 456 HB2 -0.06 0.06 -0.00 -0.04 2.15 2.11 3n58C1 GLN 456 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 3n58C1 GLN 456 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 3n58C1 GLN 456 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 3n58C1 GLN 456 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3n58C1 GLN 456 HE22 0.02 0.04 -0.05 -0.04 7.69 7.65 3n58C1 GLY 457 H -0.39 0.20 -0.40 -0.55 8.43 7.29 3n58C1 GLY 457 HA2 -1.06 0.17 -0.04 -0.51 4.01 2.58 3n58C1 GLY 457 HA3 -0.91 0.03 0.42 -0.51 4.01 3.04 3n58C1 PRO 458 HA -0.19 0.06 0.33 -0.51 4.44 4.13 3n58C1 PRO 458 HB2 -0.02 0.16 -0.02 -0.04 2.28 2.35 3n58C1 PRO 458 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 3n58C1 PRO 458 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 3n58C1 PRO 458 HG3 0.05 -0.08 0.04 -0.04 2.03 2.01 3n58C1 PRO 458 HD2 -0.08 0.09 0.14 -0.04 3.68 3.79 3n58C1 PRO 458 HD3 -0.07 0.19 0.51 -0.04 3.65 4.25 3n58C1 PHE 459 H 0.12 0.07 0.15 -0.55 8.34 8.12 3n58C1 PHE 459 HA -0.00 0.24 0.69 -0.75 4.62 4.80 3n58C1 PHE 459 HB2 0.02 -0.04 0.02 -0.04 3.15 3.12 3n58C1 PHE 459 HB3 -0.01 0.04 0.05 -0.04 3.06 3.09 3n58C1 PHE 459 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 3n58C1 PHE 459 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 3n58C1 PHE 459 HZ 0.03 0.17 -0.15 -0.04 7.32 7.33 3n58C1 LYS 460 H 0.09 -0.02 0.04 -0.55 8.42 7.97 3n58C1 LYS 460 HA -0.13 0.27 1.03 -0.75 4.32 4.73 3n58C1 LYS 460 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 3n58C1 LYS 460 HB3 -0.36 -0.03 0.09 -0.04 1.79 1.46 3n58C1 LYS 460 HG2 -0.05 -0.10 -0.31 -0.04 1.46 0.95 3n58C1 LYS 460 HG3 -0.40 -0.02 -0.07 -0.04 1.46 0.92 3n58C1 LYS 460 HD2 -2.22 -0.08 0.01 -0.04 1.69 -0.64 3n58C1 LYS 460 HD3 -0.51 0.19 -0.01 -0.04 1.68 1.31 3n58C1 LYS 460 HE2 -0.49 -0.05 -0.04 -0.04 2.99 2.36 3n58C1 LYS 460 HE3 -0.42 0.03 -0.02 -0.04 2.99 2.54 3n58C1 SER 461 H -0.05 0.11 0.14 -0.55 8.46 8.11 3n58C1 SER 461 HA 0.00 0.17 0.53 -0.75 4.49 4.43 3n58C1 SER 461 HB2 0.03 0.02 0.13 -0.04 3.95 4.08 3n58C1 SER 461 HB3 0.02 0.12 0.14 -0.04 3.93 4.16 3n58C1 GLU 462 H -0.03 0.17 0.17 -0.55 8.60 8.37 3n58C1 GLU 462 HA -0.04 0.05 0.26 -0.75 4.29 3.81 3n58C1 GLU 462 HB2 -0.11 0.03 0.18 -0.04 2.09 2.14 3n58C1 GLU 462 HB3 -0.34 -0.01 0.12 -0.04 1.99 1.71 3n58C1 GLU 462 HG2 -0.64 0.03 -0.10 -0.04 2.34 1.59 3n58C1 GLU 462 HG3 -0.14 -0.03 0.09 -0.04 2.34 2.22 3n58C1 HIS 463 H 0.04 0.00 -0.31 -0.55 8.41 7.60 3n58C1 HIS 463 HA 0.10 0.30 0.86 -0.75 4.63 5.13 3n58C1 HIS 463 HB2 0.05 -0.03 0.02 -0.04 3.26 3.26 3n58C1 HIS 463 HB3 0.04 0.01 0.13 -0.04 3.20 3.33 3n58C1 HIS 463 HD2 0.03 0.00 -0.02 -0.04 6.97 6.94 3n58C1 HIS 463 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 3n58C1 TYR 464 H 0.18 0.37 -0.27 -0.55 8.29 8.02 3n58C1 TYR 464 HA -0.05 -0.01 0.54 -0.75 4.56 4.28 3n58C1 TYR 464 HB2 -0.11 -0.03 0.12 -0.04 3.06 3.00 3n58C1 TYR 464 HB3 -0.29 0.07 -0.01 -0.04 2.98 2.71 3n58C1 TYR 464 HD2 -1.12 0.05 -0.04 -0.04 7.15 5.99 3n58C1 TYR 464 HE2 -0.24 0.07 0.01 -0.04 6.85 6.64 3n58C1 ARG 465 H -0.72 0.06 0.17 -0.55 8.46 7.41 3n58C1 ARG 465 HA 0.01 0.27 0.72 -0.75 4.34 4.60 3n58C1 ARG 465 HB2 -0.21 -0.03 0.06 -0.04 1.90 1.68 3n58C1 ARG 465 HB3 -0.06 -0.01 0.09 -0.04 1.80 1.77 3n58C1 ARG 465 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.64 3n58C1 ARG 465 HG3 -0.07 0.05 0.02 -0.04 1.67 1.63 3n58C1 ARG 465 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 3n58C1 ARG 465 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.12 3n58C1 TYR 466 H -1.46 0.02 -0.12 -0.55 8.29 6.18 3n58C1 TYR 466 HA -0.05 0.05 0.14 -0.75 4.56 3.95 3n58C1 TYR 466 HB2 0.02 0.18 -0.02 -0.04 3.06 3.20 3n58C1 TYR 466 HB3 0.09 0.02 0.03 -0.04 2.98 3.08 3n58C1 TYR 466 HD2 0.19 0.07 -0.29 -0.04 7.15 7.08 3n58C1 TYR 466 HE2 0.21 0.07 -0.10 -0.04 6.85 6.98