============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 81.669 39.163 24.995 -99.200 -91.000 PHE 5 1.000 83.764 40.554 30.229 -99.200 -91.000 TRP 25 1.040 88.206 25.974 30.320 -99.200 -91.000 TRP6 25 1.020 89.003 27.439 31.970 -99.200 -91.000 TYR 38 0.840 83.549 8.753 16.622 -99.200 -91.000 HIS 53 0.900 77.498 20.118 34.228 -99.200 -91.000 HIS 58 0.900 89.798 11.322 23.187 -99.200 -91.000 TRP 65 1.040 93.980 11.483 22.229 -99.200 -91.000 TRP6 65 1.020 96.221 11.858 21.563 -99.200 -91.000 PHE 71 1.000 77.016 21.432 26.941 -99.200 -91.000 PHE 77 1.000 76.395 13.045 23.228 -99.200 -91.000 TRP 79 1.040 84.282 18.108 23.292 -99.200 -91.000 TRP6 79 1.020 83.209 17.161 21.408 -99.200 -91.000 TYR 96 0.840 91.573 6.480 15.192 -99.200 -91.000 PHE 99 1.000 85.957 2.890 8.225 -99.200 -91.000 PHE 118 1.000 76.734 38.155 48.905 -99.200 -91.000 PHE 128 1.000 70.006 33.447 31.570 -99.200 -91.000 TRP 148 1.040 74.104 24.404 40.490 -99.200 -91.000 TRP6 148 1.020 74.937 22.467 41.592 -99.200 -91.000 PHE 149 1.000 80.903 24.142 36.348 -99.200 -91.000 HIS 151 0.900 81.896 20.437 44.624 -99.200 -91.000 PHE 156 1.000 74.249 29.695 38.470 -99.200 -91.000 TRP 183 1.040 85.579 28.316 35.078 -99.200 -91.000 TRP6 183 1.020 83.417 28.819 35.826 -99.200 -91.000 PHE 192 1.000 85.578 19.292 40.086 -99.200 -91.000 PHE 203 1.000 100.078 13.522 34.058 -99.200 -91.000 PHE 218 1.000 86.534 2.713 36.859 -99.200 -91.000 TYR 223 0.840 86.679 3.752 28.658 -99.200 -91.000 PHE 233 1.000 90.926 -6.904 40.011 -99.200 -91.000 TRP 242 1.040 99.634 15.077 45.174 -99.200 -91.000 TRP6 242 1.020 99.040 14.650 47.427 -99.200 -91.000 TRP 265 1.040 113.708 9.351 45.332 -99.200 -91.000 TRP6 265 1.020 115.902 8.710 45.974 -99.200 -91.000 PHE 296 1.000 106.078 18.775 47.206 -99.200 -91.000 HIS 306 0.900 101.696 25.619 52.113 -99.200 -91.000 TYR 312 0.840 88.595 15.801 44.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrkA1 ALA 2 HA 0.03 -0.09 0.18 -0.75 4.34 3.70 1nrkA1 ALA 2 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 1nrkA1 PHE 3 H 0.12 0.33 0.08 -0.55 8.34 8.32 1nrkA1 PHE 3 HA -0.02 0.09 0.86 -0.75 4.62 4.79 1nrkA1 PHE 3 HB2 -0.05 -0.04 -0.18 -0.04 3.15 2.85 1nrkA1 PHE 3 HB3 -0.08 -0.01 0.00 -0.04 3.06 2.93 1nrkA1 PHE 3 HD2 -0.12 -0.03 -0.18 -0.04 7.28 6.91 1nrkA1 PHE 3 HE2 -0.24 -0.01 -0.15 -0.04 7.38 6.94 1nrkA1 PHE 3 HZ 0.21 0.02 -0.14 -0.04 7.32 7.36 1nrkA1 THR 4 H -0.54 0.10 0.11 -0.55 8.28 7.40 1nrkA1 THR 4 HA -0.11 0.08 0.47 -0.75 4.39 4.08 1nrkA1 THR 4 HB -0.24 0.00 0.06 -0.04 4.32 4.11 1nrkA1 THR 4 HG23 -0.06 0.04 -0.02 -0.04 1.22 1.14 1nrkA1 PRO 5 HA -0.13 -0.01 0.39 -0.51 4.44 4.18 1nrkA1 PRO 5 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1nrkA1 PRO 5 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1nrkA1 PRO 5 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1nrkA1 PRO 5 HG3 -0.01 0.02 0.15 -0.04 2.03 2.15 1nrkA1 PRO 5 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 1nrkA1 PRO 5 HD3 -0.04 0.26 0.32 -0.04 3.65 4.14 1nrkA1 PHE 6 H -0.24 0.10 0.20 -0.55 8.34 7.84 1nrkA1 PHE 6 HA 0.01 0.12 0.72 -0.75 4.62 4.73 1nrkA1 PHE 6 HB2 0.06 0.09 -0.08 -0.04 3.15 3.18 1nrkA1 PHE 6 HB3 0.04 0.04 0.01 -0.04 3.06 3.10 1nrkA1 PHE 6 HD2 0.05 0.18 0.05 -0.04 7.28 7.51 1nrkA1 PHE 6 HE2 0.11 -0.06 -0.15 -0.04 7.38 7.24 1nrkA1 PHE 6 HZ 0.24 -0.05 -0.07 -0.04 7.32 7.41 1nrkA1 PRO 7 HA 0.07 0.04 0.45 -0.51 4.44 4.50 1nrkA1 PRO 7 HB2 0.05 0.11 -0.01 -0.04 2.28 2.39 1nrkA1 PRO 7 HB3 0.05 -0.03 0.10 -0.04 2.02 2.09 1nrkA1 PRO 7 HG2 0.06 0.07 0.04 -0.04 2.03 2.16 1nrkA1 PRO 7 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 1nrkA1 PRO 7 HD2 0.16 0.09 0.19 -0.04 3.68 4.08 1nrkA1 PRO 7 HD3 0.12 0.15 0.16 -0.04 3.65 4.04 1nrkA1 PRO 8 HA 0.09 -0.09 0.46 -0.51 4.44 4.38 1nrkA1 PRO 8 HB2 0.05 0.05 -0.09 -0.04 2.28 2.24 1nrkA1 PRO 8 HB3 0.06 -0.06 0.12 -0.04 2.02 2.09 1nrkA1 PRO 8 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1nrkA1 PRO 8 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 1nrkA1 PRO 8 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 1nrkA1 PRO 8 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 1nrkA1 ARG 9 H 0.07 0.19 0.23 -0.55 8.46 8.41 1nrkA1 ARG 9 HA 0.04 0.09 0.57 -0.75 4.34 4.29 1nrkA1 ARG 9 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1nrkA1 ARG 9 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1nrkA1 ARG 9 HG2 0.05 0.19 -0.17 -0.04 1.67 1.70 1nrkA1 ARG 9 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1nrkA1 ARG 9 HD2 0.02 -0.09 0.07 -0.04 3.22 3.17 1nrkA1 ARG 9 HD3 0.04 0.03 0.30 -0.04 3.22 3.54 1nrkA1 GLN 10 H 0.03 0.11 0.06 -0.55 8.47 8.13 1nrkA1 GLN 10 HA 0.04 0.11 0.39 -0.75 4.36 4.14 1nrkA1 GLN 10 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 1nrkA1 GLN 10 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 1nrkA1 GLN 10 HG2 0.03 -0.14 -0.13 -0.04 2.40 2.11 1nrkA1 GLN 10 HG3 0.03 0.16 -0.23 -0.04 2.39 2.31 1nrkA1 GLN 10 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1nrkA1 GLN 10 HE22 0.02 -0.07 0.00 -0.04 7.69 7.61 1nrkA1 PRO 11 HA 0.05 0.02 0.53 -0.51 4.44 4.53 1nrkA1 PRO 11 HB2 0.05 0.02 -0.09 -0.04 2.28 2.21 1nrkA1 PRO 11 HB3 0.06 -0.00 -0.02 -0.04 2.02 2.02 1nrkA1 PRO 11 HG2 0.06 0.02 -0.04 -0.04 2.03 2.03 1nrkA1 PRO 11 HG3 0.07 -0.08 -0.03 -0.04 2.03 1.96 1nrkA1 PRO 11 HD2 0.04 0.33 0.25 -0.04 3.68 4.26 1nrkA1 PRO 11 HD3 0.05 0.08 0.22 -0.04 3.65 3.97 1nrkA1 THR 12 H 0.03 0.12 0.08 -0.55 8.28 7.96 1nrkA1 THR 12 HA 0.02 0.07 0.79 -0.75 4.39 4.52 1nrkA1 THR 12 HB 0.02 0.08 -0.09 -0.04 4.32 4.29 1nrkA1 THR 12 HG23 0.02 -0.14 0.08 -0.04 1.22 1.14 1nrkA1 ALA 13 H 0.01 0.12 0.12 -0.55 8.40 8.10 1nrkA1 ALA 13 HA -0.00 0.27 0.79 -0.75 4.34 4.64 1nrkA1 ALA 13 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1nrkA1 SER 14 H -0.02 0.24 0.08 -0.55 8.46 8.22 1nrkA1 SER 14 HA -0.03 0.04 0.08 -0.75 4.49 3.83 1nrkA1 SER 14 HB2 -0.06 -0.01 -0.02 -0.04 3.95 3.82 1nrkA1 SER 14 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 1nrkA1 ALA 15 H 0.01 -0.01 -0.58 -0.55 8.40 7.27 1nrkA1 ALA 15 HA 0.02 0.09 0.04 -0.75 4.34 3.74 1nrkA1 ALA 15 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 1nrkA1 ARG 16 H 0.02 0.13 -0.03 -0.55 8.46 8.03 1nrkA1 ARG 16 HA 0.02 0.25 0.93 -0.75 4.34 4.79 1nrkA1 ARG 16 HB2 0.00 -0.07 0.04 -0.04 1.90 1.84 1nrkA1 ARG 16 HB3 -0.01 -0.00 0.16 -0.04 1.80 1.91 1nrkA1 ARG 16 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1nrkA1 ARG 16 HG3 0.01 0.09 -0.24 -0.04 1.67 1.49 1nrkA1 ARG 16 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1nrkA1 ARG 16 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1nrkA1 LEU 17 H 0.03 0.39 -0.14 -0.55 8.37 8.10 1nrkA1 LEU 17 HA 0.03 0.02 0.41 -0.75 4.35 4.06 1nrkA1 LEU 17 HB2 0.03 0.27 0.11 -0.04 1.64 2.01 1nrkA1 LEU 17 HB3 0.06 -0.09 -0.03 -0.04 1.64 1.53 1nrkA1 LEU 17 HG 0.01 -0.05 -0.25 -0.04 1.64 1.31 1nrkA1 LEU 17 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 1nrkA1 LEU 17 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1nrkA1 PRO 18 HA 0.11 0.05 0.65 -0.51 4.44 4.74 1nrkA1 PRO 18 HB2 0.05 0.10 -0.01 -0.04 2.28 2.38 1nrkA1 PRO 18 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 1nrkA1 PRO 18 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1nrkA1 PRO 18 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 1nrkA1 PRO 18 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 1nrkA1 PRO 18 HD3 0.02 0.18 0.25 -0.04 3.65 4.07 1nrkA1 LEU 19 H 0.15 0.12 0.18 -0.55 8.37 8.27 1nrkA1 LEU 19 HA 0.10 0.11 0.42 -0.75 4.35 4.23 1nrkA1 LEU 19 HB2 0.11 -0.13 0.15 -0.04 1.64 1.72 1nrkA1 LEU 19 HB3 0.07 0.15 0.28 -0.04 1.64 2.10 1nrkA1 LEU 19 HG 0.05 0.01 -0.32 -0.04 1.64 1.34 1nrkA1 LEU 19 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 1nrkA1 LEU 19 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 1nrkA1 THR 20 H 0.08 0.56 0.24 -0.55 8.28 8.61 1nrkA1 THR 20 HA 0.06 0.40 1.09 -0.75 4.39 5.18 1nrkA1 THR 20 HB 0.09 -0.14 -0.06 -0.04 4.32 4.17 1nrkA1 THR 20 HG23 0.11 -0.01 -0.27 -0.04 1.22 1.00 1nrkA1 LEU 21 H 0.06 0.69 0.11 -0.55 8.37 8.68 1nrkA1 LEU 21 HA 0.11 0.29 0.85 -0.75 4.35 4.85 1nrkA1 LEU 21 HB2 0.06 -0.02 -0.07 -0.04 1.64 1.57 1nrkA1 LEU 21 HB3 0.05 0.02 0.05 -0.04 1.64 1.72 1nrkA1 LEU 21 HG 0.42 0.01 0.00 -0.04 1.64 2.03 1nrkA1 LEU 21 HD13 0.09 0.07 -0.01 -0.04 0.93 1.04 1nrkA1 LEU 21 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.86 1nrkA1 THR 23 HA -0.21 0.04 0.38 -0.75 4.39 3.85 1nrkA1 THR 23 HB -0.70 0.13 0.24 -0.04 4.32 3.94 1nrkA1 THR 23 HG23 -0.12 -0.11 0.19 -0.04 1.22 1.14 1nrkA1 LEU 24 H -0.14 0.63 0.16 -0.55 8.37 8.48 1nrkA1 LEU 24 HA 0.11 0.01 0.56 -0.75 4.35 4.29 1nrkA1 LEU 24 HB2 -0.19 0.08 0.04 -0.04 1.64 1.53 1nrkA1 LEU 24 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 1nrkA1 LEU 24 HG -0.39 -0.00 -0.26 -0.04 1.64 0.95 1nrkA1 LEU 24 HD13 -1.26 0.01 -0.30 -0.04 0.93 -0.66 1nrkA1 LEU 24 HD23 -0.33 0.00 -0.24 -0.04 0.89 0.29 1nrkA1 ASP 25 H 0.06 0.30 -0.02 -0.55 8.40 8.19 1nrkA1 ASP 25 HA 0.03 0.15 0.39 -0.75 4.63 4.45 1nrkA1 ASP 25 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 1nrkA1 ASP 25 HB3 0.01 0.08 0.16 -0.04 2.70 2.91 1nrkA1 ASP 26 H 0.10 -0.01 -0.07 -0.55 8.40 7.88 1nrkA1 ASP 26 HA -0.09 0.09 0.45 -0.75 4.63 4.33 1nrkA1 ASP 26 HB2 -0.33 0.01 0.03 -0.04 2.71 2.38 1nrkA1 ASP 26 HB3 -0.37 -0.04 0.20 -0.04 2.70 2.44 1nrkA1 TRP 27 H 0.28 0.52 -0.51 -0.55 7.97 7.71 1nrkA1 TRP 27 HA 0.02 0.08 0.94 -0.75 4.62 4.91 1nrkA1 TRP 27 HB2 -0.09 0.10 0.04 -0.04 3.23 3.24 1nrkA1 TRP 27 HB3 -0.03 -0.01 0.04 -0.04 3.23 3.19 1nrkA1 TRP 27 HD1 0.09 -0.01 -0.32 -0.04 7.22 6.94 1nrkA1 TRP 27 HE1 0.18 0.03 -0.15 -0.04 10.20 10.22 1nrkA1 TRP 27 HE3 -0.03 -0.05 -0.19 -0.04 7.59 7.27 1nrkA1 TRP 27 HZ2 0.26 0.06 -0.14 -0.04 7.44 7.57 1nrkA1 TRP 27 HZ3 0.17 -0.04 -0.02 -0.04 7.13 7.20 1nrkA1 TRP 27 HH2 0.29 -0.04 -0.14 -0.04 7.19 7.25 1nrkA1 ALA 28 H 0.25 0.46 0.34 -0.55 8.40 8.90 1nrkA1 ALA 28 HA 0.04 0.14 0.80 -0.75 4.34 4.57 1nrkA1 ALA 28 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1nrkA1 LEU 29 H -0.04 0.24 0.27 -0.55 8.37 8.29 1nrkA1 LEU 29 HA -0.11 0.33 0.92 -0.75 4.35 4.74 1nrkA1 LEU 29 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1nrkA1 LEU 29 HB3 -0.08 0.15 0.19 -0.04 1.64 1.86 1nrkA1 LEU 29 HG -0.19 0.09 0.00 -0.04 1.64 1.51 1nrkA1 LEU 29 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 1nrkA1 LEU 29 HD23 -0.05 -0.04 -0.10 -0.04 0.89 0.66 1nrkA1 ALA 30 H -0.60 0.59 0.45 -0.55 8.40 8.30 1nrkA1 ALA 30 HA -0.40 0.07 0.79 -0.75 4.34 4.04 1nrkA1 ALA 30 HB3 -0.96 0.00 -0.03 -0.04 1.41 0.38 1nrkA1 THR 31 H -0.42 0.73 0.38 -0.55 8.28 8.42 1nrkA1 THR 31 HA -0.40 0.27 1.12 -0.75 4.39 4.62 1nrkA1 THR 31 HB -0.08 0.03 0.12 -0.04 4.32 4.35 1nrkA1 THR 31 HG23 -0.18 -0.03 -0.24 -0.04 1.22 0.73 1nrkA1 ILE 32 H 0.13 0.58 0.39 -0.55 8.25 8.79 1nrkA1 ILE 32 HA 0.14 0.40 0.86 -0.75 4.18 4.83 1nrkA1 ILE 32 HB 0.54 0.05 -0.07 -0.04 1.89 2.37 1nrkA1 ILE 32 HG12 0.22 -0.10 -0.17 -0.04 1.49 1.41 1nrkA1 ILE 32 HG13 0.14 0.05 0.00 -0.04 1.21 1.36 1nrkA1 ILE 32 HG23 0.48 0.03 0.07 -0.04 0.93 1.47 1nrkA1 ILE 32 HD13 0.25 0.01 -0.13 -0.04 0.88 0.96 1nrkA1 THR 33 H 0.05 0.65 0.42 -0.55 8.28 8.85 1nrkA1 THR 33 HA 0.02 0.22 0.84 -0.75 4.39 4.73 1nrkA1 THR 33 HB -0.00 -0.11 0.15 -0.04 4.32 4.32 1nrkA1 THR 33 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1nrkA1 GLY 34 H 0.01 0.14 0.13 -0.55 8.43 8.16 1nrkA1 GLY 34 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 1nrkA1 GLY 34 HA3 0.01 0.26 0.93 -0.51 4.01 4.70 1nrkA1 ALA 35 H 0.02 0.15 0.19 -0.55 8.40 8.20 1nrkA1 ALA 35 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1nrkA1 ALA 35 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1nrkA1 ASP 36 H 0.04 0.63 -0.19 -0.55 8.40 8.34 1nrkA1 ASP 36 HA 0.08 0.17 0.70 -0.75 4.63 4.82 1nrkA1 ASP 36 HB2 0.05 0.10 -0.06 -0.04 2.71 2.76 1nrkA1 ASP 36 HB3 0.11 -0.00 0.10 -0.04 2.70 2.87 1nrkA1 SER 37 H 0.09 0.36 -0.47 -0.55 8.46 7.89 1nrkA1 SER 37 HA 0.21 0.04 0.12 -0.75 4.49 4.10 1nrkA1 SER 37 HB2 0.06 0.12 0.15 -0.04 3.95 4.24 1nrkA1 SER 37 HB3 0.20 -0.02 -0.04 -0.04 3.93 4.03 1nrkA1 GLU 38 H 0.17 0.12 -0.06 -0.55 8.60 8.29 1nrkA1 GLU 38 HA 0.45 0.12 0.30 -0.75 4.29 4.41 1nrkA1 GLU 38 HB2 0.12 -0.06 0.11 -0.04 2.09 2.22 1nrkA1 GLU 38 HB3 0.12 0.01 -0.10 -0.04 1.99 1.98 1nrkA1 GLU 38 HG2 0.46 0.08 -0.01 -0.04 2.34 2.84 1nrkA1 GLU 38 HG3 0.12 -0.00 0.03 -0.04 2.34 2.44 1nrkA1 LYS 39 H 0.11 -0.00 -0.23 -0.55 8.42 7.75 1nrkA1 LYS 39 HA 0.05 -0.01 0.29 -0.75 4.32 3.90 1nrkA1 LYS 39 HB2 0.09 -0.07 0.06 -0.04 1.87 1.91 1nrkA1 LYS 39 HB3 0.12 0.06 -0.00 -0.04 1.79 1.93 1nrkA1 LYS 39 HG2 0.07 0.02 -0.09 -0.04 1.46 1.42 1nrkA1 LYS 39 HG3 0.05 -0.02 0.00 -0.04 1.46 1.45 1nrkA1 LYS 39 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 1nrkA1 LYS 39 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1nrkA1 LYS 39 HE2 0.09 0.02 -0.04 -0.04 2.99 3.02 1nrkA1 LYS 39 HE3 0.06 0.01 -0.04 -0.04 2.99 2.98 1nrkA1 TYR 40 H 0.22 0.69 -0.23 -0.55 8.29 8.42 1nrkA1 TYR 40 HA 0.03 -0.02 0.11 -0.75 4.56 3.93 1nrkA1 TYR 40 HB2 0.06 -0.12 -0.00 -0.04 3.06 2.95 1nrkA1 TYR 40 HB3 0.06 0.11 0.02 -0.04 2.98 3.13 1nrkA1 TYR 40 HD2 0.05 -0.00 -0.06 -0.04 7.15 7.10 1nrkA1 TYR 40 HE2 0.07 0.07 -0.18 -0.04 6.85 6.77 1nrkA1 GLN 42 HA -0.16 -0.14 0.36 -0.75 4.36 3.67 1nrkA1 GLN 42 HB2 -0.04 -0.07 0.04 -0.04 2.15 2.04 1nrkA1 GLN 42 HB3 -0.03 0.18 0.05 -0.04 2.02 2.17 1nrkA1 GLN 42 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.22 1nrkA1 GLN 42 HG3 -0.03 0.10 -0.27 -0.04 2.39 2.15 1nrkA1 GLN 42 HE21 -0.03 -0.25 0.06 -0.04 6.97 6.71 1nrkA1 GLN 42 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.72 1nrkA1 GLY 43 H -0.17 0.49 -0.60 -0.55 8.43 7.60 1nrkA1 GLY 43 HA2 -0.05 0.36 0.83 -0.51 4.01 4.64 1nrkA1 GLY 43 HA3 -0.12 -0.03 0.39 -0.51 4.01 3.73 1nrkA1 GLN 44 H -0.27 0.21 -0.02 -0.55 8.47 7.84 1nrkA1 GLN 44 HA -0.27 0.08 0.89 -0.75 4.36 4.30 1nrkA1 GLN 44 HB2 -0.55 0.22 0.03 -0.04 2.15 1.81 1nrkA1 GLN 44 HB3 -0.44 -0.02 -0.07 -0.04 2.02 1.46 1nrkA1 GLN 44 HG2 -0.29 -0.03 -0.02 -0.04 2.40 2.02 1nrkA1 GLN 44 HG3 -0.48 -0.02 0.11 -0.04 2.39 1.96 1nrkA1 GLN 44 HE21 -0.09 -0.06 -0.01 -0.04 6.97 6.77 1nrkA1 GLN 44 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 1nrkA1 VAL 45 H -0.22 0.31 -0.12 -0.55 8.24 7.66 1nrkA1 VAL 45 HA -0.28 0.27 0.89 -0.75 4.13 4.26 1nrkA1 VAL 45 HB -0.34 -0.03 -0.15 -0.04 2.12 1.56 1nrkA1 VAL 45 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.52 1nrkA1 VAL 45 HG23 -0.32 0.04 -0.24 -0.04 0.95 0.38 1nrkA1 THR 46 H -0.34 0.59 0.29 -0.55 8.28 8.27 1nrkA1 THR 46 HA -1.42 0.12 0.34 -0.75 4.39 2.67 1nrkA1 THR 46 HB -0.53 -0.11 0.23 -0.04 4.32 3.87 1nrkA1 THR 46 HG23 -0.36 0.06 -0.07 -0.04 1.22 0.81 1nrkA1 ALA 47 H -0.29 0.10 -0.47 -0.55 8.40 7.19 1nrkA1 ALA 47 HA -0.20 0.12 0.75 -0.75 4.34 4.26 1nrkA1 ALA 47 HB3 -0.14 0.03 -0.16 -0.04 1.41 1.10 1nrkA1 ASP 48 H -0.10 0.15 0.02 -0.55 8.40 7.92 1nrkA1 ASP 48 HA -0.07 0.12 0.44 -0.75 4.63 4.36 1nrkA1 ASP 48 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 1nrkA1 ASP 48 HB3 -0.04 0.05 0.17 -0.04 2.70 2.84 1nrkA1 VAL 49 H -0.10 0.33 0.29 -0.55 8.24 8.21 1nrkA1 VAL 49 HA -0.09 0.09 0.16 -0.75 4.13 3.54 1nrkA1 VAL 49 HB -0.18 0.07 0.13 -0.04 2.12 2.10 1nrkA1 VAL 49 HG13 -0.34 0.00 -0.06 -0.04 0.97 0.53 1nrkA1 VAL 49 HG23 -0.39 0.05 -0.07 -0.04 0.95 0.50 1nrkA1 SER 50 H -0.01 -0.07 -0.49 -0.55 8.46 7.34 1nrkA1 SER 50 HA 0.07 0.15 0.50 -0.75 4.49 4.45 1nrkA1 SER 50 HB2 0.01 -0.08 0.03 -0.04 3.95 3.86 1nrkA1 SER 50 HB3 0.03 0.01 -0.10 -0.04 3.93 3.83 1nrkA1 GLN 51 H 0.01 0.07 -0.19 -0.55 8.47 7.81 1nrkA1 GLN 51 HA 0.03 0.17 0.56 -0.75 4.36 4.37 1nrkA1 GLN 51 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1nrkA1 GLN 51 HB3 0.01 -0.08 -0.00 -0.04 2.02 1.91 1nrkA1 GLN 51 HG2 -0.00 0.09 0.07 -0.04 2.40 2.51 1nrkA1 GLN 51 HG3 0.00 0.06 0.07 -0.04 2.39 2.48 1nrkA1 GLN 51 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1nrkA1 GLN 51 HE22 -0.01 0.01 0.03 -0.04 7.69 7.69 1nrkA1 ALA 53 HA 0.04 -0.02 0.10 -0.75 4.34 3.71 1nrkA1 ALA 53 HB3 0.02 -0.02 0.09 -0.04 1.41 1.47 1nrkA1 GLU 54 H 0.03 0.10 0.12 -0.55 8.60 8.31 1nrkA1 GLU 54 HA 0.06 0.13 0.54 -0.75 4.29 4.26 1nrkA1 GLU 54 HB2 0.03 -0.05 0.14 -0.04 2.09 2.16 1nrkA1 GLU 54 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1nrkA1 GLU 54 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1nrkA1 GLU 54 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1nrkA1 ASP 55 H 0.04 -0.01 -0.41 -0.55 8.40 7.47 1nrkA1 ASP 55 HA 0.06 0.32 0.89 -0.75 4.63 5.14 1nrkA1 ASP 55 HB2 0.01 -0.00 0.21 -0.04 2.71 2.89 1nrkA1 ASP 55 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.62 1nrkA1 GLN 56 H 0.09 0.40 -0.20 -0.55 8.47 8.22 1nrkA1 GLN 56 HA 0.03 0.15 1.08 -0.75 4.36 4.87 1nrkA1 GLN 56 HB2 0.06 0.11 -0.11 -0.04 2.15 2.16 1nrkA1 GLN 56 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 1nrkA1 GLN 56 HG2 -0.01 -0.02 -0.17 -0.04 2.40 2.17 1nrkA1 GLN 56 HG3 0.03 -0.15 -0.08 -0.04 2.39 2.14 1nrkA1 GLN 56 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 1nrkA1 GLN 56 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 1nrkA1 HIS 57 H -0.20 0.27 0.20 -0.55 8.41 8.14 1nrkA1 HIS 57 HA 0.17 0.34 0.69 -0.75 4.63 5.08 1nrkA1 HIS 57 HB2 0.15 0.02 0.00 -0.04 3.26 3.38 1nrkA1 HIS 57 HB3 0.08 0.03 -0.10 -0.04 3.20 3.16 1nrkA1 HIS 57 HD2 0.01 0.06 -0.22 -0.04 6.97 6.78 1nrkA1 HIS 57 HE1 -0.66 -0.05 -0.04 -0.04 7.75 6.95 1nrkA1 LEU 58 H 0.18 0.42 0.32 -0.55 8.37 8.75 1nrkA1 LEU 58 HA -0.02 0.22 0.89 -0.75 4.35 4.68 1nrkA1 LEU 58 HB2 -0.00 -0.11 -0.18 -0.04 1.64 1.32 1nrkA1 LEU 58 HB3 -0.02 0.12 0.02 -0.04 1.64 1.72 1nrkA1 LEU 58 HG -0.01 0.04 -0.54 -0.04 1.64 1.10 1nrkA1 LEU 58 HD13 0.05 0.03 -0.16 -0.04 0.93 0.80 1nrkA1 LEU 58 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1nrkA1 LEU 59 H 0.03 0.26 0.02 -0.55 8.37 8.14 1nrkA1 LEU 59 HA 0.11 0.30 0.92 -0.75 4.35 4.93 1nrkA1 LEU 59 HB2 0.14 -0.01 -0.01 -0.04 1.64 1.73 1nrkA1 LEU 59 HB3 0.08 0.01 0.12 -0.04 1.64 1.81 1nrkA1 LEU 59 HG 0.09 -0.06 -0.07 -0.04 1.64 1.57 1nrkA1 LEU 59 HD13 0.17 0.05 -0.21 -0.04 0.93 0.90 1nrkA1 LEU 59 HD23 0.27 0.01 -0.08 -0.04 0.89 1.05 1nrkA1 ALA 60 H 0.00 0.20 -0.01 -0.55 8.40 8.04 1nrkA1 ALA 60 HA -0.10 0.17 0.59 -0.75 4.34 4.25 1nrkA1 ALA 60 HB3 -0.14 -0.02 0.02 -0.04 1.41 1.22 1nrkA1 ALA 61 H -0.13 0.16 0.22 -0.55 8.40 8.10 1nrkA1 ALA 61 HA 0.02 0.18 0.90 -0.75 4.34 4.68 1nrkA1 ALA 61 HB3 -0.04 -0.00 0.00 -0.04 1.41 1.33 1nrkA1 HIS 62 H 0.12 0.55 0.18 -0.55 8.41 8.71 1nrkA1 HIS 62 HA -0.07 0.15 0.89 -0.75 4.63 4.86 1nrkA1 HIS 62 HB2 -0.10 -0.03 -0.13 -0.04 3.26 2.97 1nrkA1 HIS 62 HB3 0.05 0.04 0.00 -0.04 3.20 3.25 1nrkA1 HIS 62 HD2 -0.04 -0.07 -0.16 -0.04 6.97 6.65 1nrkA1 HIS 62 HE1 0.69 -0.01 -0.15 -0.04 7.75 8.24 1nrkA1 CYS 63 H 0.17 0.21 0.02 -0.55 8.50 8.35 1nrkA1 CYS 63 HA -0.05 0.54 0.95 -0.75 4.58 5.27 1nrkA1 CYS 63 HB2 0.05 0.12 -0.15 -0.04 2.97 2.95 1nrkA1 CYS 63 HB3 -0.06 -0.19 -0.08 -0.04 2.97 2.60 1nrkA1 ASP 64 H -0.40 0.51 0.25 -0.55 8.40 8.21 1nrkA1 ASP 64 HA -0.12 0.23 0.84 -0.75 4.63 4.83 1nrkA1 ASP 64 HB2 -0.27 -0.09 0.17 -0.04 2.71 2.48 1nrkA1 ASP 64 HB3 -1.13 0.15 0.08 -0.04 2.70 1.77 1nrkA1 ALA 65 H -0.07 0.21 0.15 -0.55 8.40 8.14 1nrkA1 ALA 65 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 1nrkA1 ALA 65 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 1nrkA1 LYS 66 H -0.11 0.02 -0.46 -0.55 8.42 7.31 1nrkA1 LYS 66 HA -0.05 0.15 0.46 -0.75 4.32 4.13 1nrkA1 LYS 66 HB2 -0.10 0.00 -0.03 -0.04 1.87 1.71 1nrkA1 LYS 66 HB3 -0.05 0.06 0.10 -0.04 1.79 1.85 1nrkA1 LYS 66 HG2 -0.04 0.02 -0.08 -0.04 1.46 1.31 1nrkA1 LYS 66 HG3 -0.06 -0.08 -0.02 -0.04 1.46 1.26 1nrkA1 LYS 66 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 1nrkA1 LYS 66 HD3 -0.06 0.04 -0.02 -0.04 1.68 1.61 1nrkA1 LYS 66 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1nrkA1 LYS 66 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1nrkA1 GLY 67 H -0.07 0.67 -0.38 -0.55 8.43 8.11 1nrkA1 GLY 67 HA2 -0.00 0.09 0.35 -0.51 4.01 3.94 1nrkA1 GLY 67 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 1nrkA1 LYS 68 H -0.17 -0.05 -0.17 -0.55 8.42 7.48 1nrkA1 LYS 68 HA -0.08 0.30 0.37 -0.75 4.32 4.15 1nrkA1 LYS 68 HB2 -0.27 -0.19 -0.04 -0.04 1.87 1.33 1nrkA1 LYS 68 HB3 -0.30 0.03 -0.04 -0.04 1.79 1.44 1nrkA1 LYS 68 HG2 -0.13 -0.07 -0.18 -0.04 1.46 1.03 1nrkA1 LYS 68 HG3 -0.16 0.37 -0.14 -0.04 1.46 1.49 1nrkA1 LYS 68 HD2 -0.07 -0.02 -0.52 -0.04 1.69 1.03 1nrkA1 LYS 68 HD3 -0.06 0.05 -0.65 -0.04 1.68 0.98 1nrkA1 LYS 68 HE2 -0.05 0.01 -0.23 -0.04 2.99 2.68 1nrkA1 LYS 68 HE3 -0.04 -0.01 -0.19 -0.04 2.99 2.71 1nrkA1 TRP 70 HA -0.07 -0.14 0.07 -0.75 4.62 3.73 1nrkA1 TRP 70 HB2 -0.59 0.23 0.08 -0.04 3.23 2.91 1nrkA1 TRP 70 HB3 -0.32 -0.10 -0.12 -0.04 3.23 2.66 1nrkA1 TRP 70 HD1 -0.49 0.09 -0.25 -0.04 7.22 6.52 1nrkA1 TRP 70 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.21 1nrkA1 TRP 70 HE3 -0.04 -0.02 -0.15 -0.04 7.59 7.33 1nrkA1 TRP 70 HZ2 0.07 -0.03 -0.02 -0.04 7.44 7.43 1nrkA1 TRP 70 HZ3 -0.01 0.07 -0.09 -0.04 7.13 7.07 1nrkA1 TRP 70 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1nrkA1 SER 71 H 0.14 0.44 0.23 -0.55 8.46 8.73 1nrkA1 SER 71 HA 0.13 -0.06 0.43 -0.75 4.49 4.23 1nrkA1 SER 71 HB2 0.13 0.09 -0.02 -0.04 3.95 4.11 1nrkA1 SER 71 HB3 0.11 0.11 0.03 -0.04 3.93 4.14 1nrkA1 ASN 72 H 0.13 0.05 0.12 -0.55 8.53 8.29 1nrkA1 ASN 72 HA 0.08 0.21 0.96 -0.75 4.76 5.26 1nrkA1 ASN 72 HB2 0.09 0.18 0.02 -0.04 2.88 3.13 1nrkA1 ASN 72 HB3 0.08 -0.09 -0.02 -0.04 2.79 2.72 1nrkA1 ASN 72 HD21 0.18 0.29 -0.12 -0.04 7.03 7.35 1nrkA1 ASN 72 HD22 0.13 0.02 -0.12 -0.04 7.74 7.73 1nrkA1 LEU 73 H 0.10 0.66 0.17 -0.55 8.37 8.75 1nrkA1 LEU 73 HA 0.27 0.19 0.64 -0.75 4.35 4.69 1nrkA1 LEU 73 HB2 0.29 -0.03 -0.22 -0.04 1.64 1.64 1nrkA1 LEU 73 HB3 0.26 0.05 -0.30 -0.04 1.64 1.61 1nrkA1 LEU 73 HG -0.04 0.02 -0.19 -0.04 1.64 1.39 1nrkA1 LEU 73 HD13 -0.65 -0.01 -0.31 -0.04 0.93 -0.07 1nrkA1 LEU 73 HD23 -0.01 -0.03 -0.54 -0.04 0.89 0.27 1nrkA1 ARG 74 H 0.29 0.50 0.29 -0.55 8.46 8.98 1nrkA1 ARG 74 HA 0.20 0.39 1.00 -0.75 4.34 5.17 1nrkA1 ARG 74 HB2 0.27 -0.12 0.23 -0.04 1.90 2.24 1nrkA1 ARG 74 HB3 0.28 0.05 -0.06 -0.04 1.80 2.03 1nrkA1 ARG 74 HG2 0.19 0.02 -0.08 -0.04 1.67 1.75 1nrkA1 ARG 74 HG3 0.23 -0.04 -0.04 -0.04 1.67 1.78 1nrkA1 ARG 74 HD2 0.21 -0.04 -0.11 -0.04 3.22 3.24 1nrkA1 ARG 74 HD3 0.04 0.01 -0.12 -0.04 3.22 3.10 1nrkA1 LEU 75 H 0.17 0.46 0.31 -0.55 8.37 8.76 1nrkA1 LEU 75 HA 0.24 0.23 0.86 -0.75 4.35 4.93 1nrkA1 LEU 75 HB2 0.01 -0.07 0.05 -0.04 1.64 1.60 1nrkA1 LEU 75 HB3 0.06 0.02 -0.16 -0.04 1.64 1.52 1nrkA1 LEU 75 HG -0.10 -0.05 -0.20 -0.04 1.64 1.25 1nrkA1 LEU 75 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.37 1nrkA1 LEU 75 HD23 0.06 0.07 -0.11 -0.04 0.89 0.88 1nrkA1 PHE 76 H -0.12 0.70 0.40 -0.55 8.34 8.77 1nrkA1 PHE 76 HA 0.21 0.14 0.33 -0.75 4.62 4.54 1nrkA1 PHE 76 HB2 0.14 0.10 0.16 -0.04 3.15 3.51 1nrkA1 PHE 76 HB3 0.19 0.05 0.20 -0.04 3.06 3.46 1nrkA1 PHE 76 HD2 0.11 0.15 -0.31 -0.04 7.28 7.19 1nrkA1 PHE 76 HE2 0.05 -0.06 -0.16 -0.04 7.38 7.17 1nrkA1 PHE 76 HZ 0.01 -0.07 -0.15 -0.04 7.32 7.06 1nrkA1 ARG 77 H 0.30 0.24 0.16 -0.55 8.46 8.61 1nrkA1 ARG 77 HA -0.08 0.17 0.66 -0.75 4.34 4.34 1nrkA1 ARG 77 HB2 0.09 0.02 0.14 -0.04 1.90 2.11 1nrkA1 ARG 77 HB3 -0.08 -0.00 0.04 -0.04 1.80 1.72 1nrkA1 ARG 77 HG2 0.06 0.01 0.02 -0.04 1.67 1.71 1nrkA1 ARG 77 HG3 0.18 0.13 0.05 -0.04 1.67 1.99 1nrkA1 ARG 77 HD2 0.02 -0.10 -0.08 -0.04 3.22 3.02 1nrkA1 ARG 77 HD3 -0.11 -0.02 -0.03 -0.04 3.22 3.02 1nrkA1 ASP 78 H -0.15 0.57 -0.04 -0.55 8.40 8.23 1nrkA1 ASP 78 HA 0.05 0.07 0.47 -0.75 4.63 4.47 1nrkA1 ASP 78 HB2 -0.06 0.16 -0.20 -0.04 2.71 2.57 1nrkA1 ASP 78 HB3 -0.09 -0.06 -0.23 -0.04 2.70 2.27 1nrkA1 GLY 79 H -0.00 0.16 0.05 -0.55 8.43 8.10 1nrkA1 GLY 79 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1nrkA1 GLY 79 HA3 -0.03 0.01 0.52 -0.51 4.01 4.00 1nrkA1 ASP 80 H -0.05 0.10 0.22 -0.55 8.40 8.13 1nrkA1 ASP 80 HA -0.08 0.20 0.70 -0.75 4.63 4.70 1nrkA1 ASP 80 HB2 -0.03 0.03 0.17 -0.04 2.71 2.84 1nrkA1 ASP 80 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 1nrkA1 GLY 81 H -0.14 0.32 -0.37 -0.55 8.43 7.69 1nrkA1 GLY 81 HA2 -0.34 0.07 0.75 -0.51 4.01 3.99 1nrkA1 GLY 81 HA3 -0.06 0.21 0.45 -0.51 4.01 4.10 1nrkA1 PHE 82 H 0.18 0.33 0.34 -0.55 8.34 8.64 1nrkA1 PHE 82 HA -0.01 0.13 1.03 -0.75 4.62 5.03 1nrkA1 PHE 82 HB2 0.22 -0.07 -0.09 -0.04 3.15 3.18 1nrkA1 PHE 82 HB3 0.10 0.12 -0.01 -0.04 3.06 3.23 1nrkA1 PHE 82 HD2 0.07 -0.03 -0.29 -0.04 7.28 6.98 1nrkA1 PHE 82 HE2 0.04 0.01 -0.28 -0.04 7.38 7.10 1nrkA1 PHE 82 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 1nrkA1 ALA 83 H -0.23 0.74 0.33 -0.55 8.40 8.69 1nrkA1 ALA 83 HA -0.21 0.22 0.98 -0.75 4.34 4.58 1nrkA1 ALA 83 HB3 -0.49 -0.02 0.04 -0.04 1.41 0.90 1nrkA1 TRP 84 H -0.48 0.56 0.36 -0.55 7.97 7.87 1nrkA1 TRP 84 HA -0.01 0.38 0.74 -0.75 4.62 4.98 1nrkA1 TRP 84 HB2 0.07 -0.03 -0.16 -0.04 3.23 3.06 1nrkA1 TRP 84 HB3 -0.01 0.02 -0.24 -0.04 3.23 2.96 1nrkA1 TRP 84 HD1 0.08 0.01 -0.38 -0.04 7.22 6.90 1nrkA1 TRP 84 HE1 0.06 -0.02 -0.23 -0.04 10.20 9.97 1nrkA1 TRP 84 HE3 0.01 -0.04 -0.61 -0.04 7.59 6.90 1nrkA1 TRP 84 HZ2 0.06 -0.02 -0.21 -0.04 7.44 7.23 1nrkA1 TRP 84 HZ3 0.09 -0.01 -0.38 -0.04 7.13 6.79 1nrkA1 TRP 84 HH2 0.07 0.03 -0.26 -0.04 7.19 6.99 1nrkA1 ILE 85 H 0.36 0.43 0.30 -0.55 8.25 8.79 1nrkA1 ILE 85 HA 0.14 0.33 1.01 -0.75 4.18 4.91 1nrkA1 ILE 85 HB 0.21 -0.02 0.12 -0.04 1.89 2.16 1nrkA1 ILE 85 HG12 0.06 -0.01 -0.14 -0.04 1.49 1.36 1nrkA1 ILE 85 HG13 0.19 -0.04 -0.33 -0.04 1.21 0.99 1nrkA1 ILE 85 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.83 1nrkA1 ILE 85 HD13 0.13 0.01 -0.13 -0.04 0.88 0.85 1nrkA1 GLU 86 H 0.27 0.57 0.38 -0.55 8.60 9.27 1nrkA1 GLU 86 HA 0.41 0.13 0.71 -0.75 4.29 4.79 1nrkA1 GLU 86 HB2 0.24 0.05 0.17 -0.04 2.09 2.51 1nrkA1 GLU 86 HB3 0.37 0.04 -0.26 -0.04 1.99 2.10 1nrkA1 GLU 86 HG2 0.20 0.03 -0.15 -0.04 2.34 2.37 1nrkA1 GLU 86 HG3 0.16 0.05 -0.25 -0.04 2.34 2.26 1nrkA1 ARG 87 H 0.11 0.19 0.19 -0.55 8.46 8.39 1nrkA1 ARG 87 HA -0.41 0.23 0.65 -0.75 4.34 4.06 1nrkA1 ARG 87 HB2 -0.06 0.13 0.23 -0.04 1.90 2.16 1nrkA1 ARG 87 HB3 -0.23 -0.11 0.16 -0.04 1.80 1.57 1nrkA1 ARG 87 HG2 -0.65 0.03 -0.01 -0.04 1.67 1.00 1nrkA1 ARG 87 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.64 1nrkA1 ARG 87 HD2 -0.17 -0.05 -0.13 -0.04 3.22 2.84 1nrkA1 ARG 87 HD3 -0.26 -0.07 -0.05 -0.04 3.22 2.80 1nrkA1 ARG 88 H -0.19 0.73 0.19 -0.55 8.46 8.64 1nrkA1 ARG 88 HA -0.01 0.07 0.22 -0.75 4.34 3.86 1nrkA1 ARG 88 HB2 -0.05 0.18 -0.08 -0.04 1.90 1.91 1nrkA1 ARG 88 HB3 -0.07 -0.09 0.09 -0.04 1.80 1.68 1nrkA1 ARG 88 HG2 -0.03 -0.07 -0.02 -0.04 1.67 1.52 1nrkA1 ARG 88 HG3 -0.02 -0.10 0.07 -0.04 1.67 1.58 1nrkA1 ARG 88 HD2 0.00 0.48 0.17 -0.04 3.22 3.84 1nrkA1 ARG 88 HD3 -0.01 -0.06 0.10 -0.04 3.22 3.21 1nrkA1 SER 89 H -0.09 0.10 -0.21 -0.55 8.46 7.72 1nrkA1 SER 89 HA -0.03 0.10 0.27 -0.75 4.49 4.08 1nrkA1 SER 89 HB2 -0.03 0.04 0.22 -0.04 3.95 4.14 1nrkA1 SER 89 HB3 -0.07 0.05 0.17 -0.04 3.93 4.04 1nrkA1 VAL 90 H -0.00 0.21 -0.68 -0.55 8.24 7.22 1nrkA1 VAL 90 HA 0.00 0.16 0.92 -0.75 4.13 4.46 1nrkA1 VAL 90 HB 0.03 0.02 -0.06 -0.04 2.12 2.06 1nrkA1 VAL 90 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 1nrkA1 VAL 90 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.80 1nrkA1 ARG 91 H 0.01 0.20 0.06 -0.55 8.46 8.18 1nrkA1 ARG 91 HA 0.08 0.06 0.23 -0.75 4.34 3.97 1nrkA1 ARG 91 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 1nrkA1 ARG 91 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 1nrkA1 ARG 91 HG2 0.04 -0.03 -0.08 -0.04 1.67 1.56 1nrkA1 ARG 91 HG3 0.01 0.06 -0.22 -0.04 1.67 1.48 1nrkA1 ARG 91 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 1nrkA1 ARG 91 HD3 -0.10 0.19 -0.15 -0.04 3.22 3.13 1nrkA1 GLU 92 H -0.01 0.12 -0.24 -0.55 8.60 7.92 1nrkA1 GLU 92 HA -0.02 0.04 0.20 -0.75 4.29 3.76 1nrkA1 GLU 92 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.08 1nrkA1 GLU 92 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 1nrkA1 GLU 92 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 1nrkA1 GLU 92 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1nrkA1 PRO 93 HA -0.15 0.01 0.42 -0.51 4.44 4.21 1nrkA1 PRO 93 HB2 -0.18 0.07 0.11 -0.04 2.28 2.23 1nrkA1 PRO 93 HB3 -0.16 0.03 0.09 -0.04 2.02 1.93 1nrkA1 PRO 93 HG2 -0.04 0.07 0.16 -0.04 2.03 2.18 1nrkA1 PRO 93 HG3 -0.05 0.03 0.10 -0.04 2.03 2.08 1nrkA1 PRO 93 HD2 -0.03 -0.07 -0.18 -0.04 3.68 3.36 1nrkA1 PRO 93 HD3 -0.04 0.09 0.06 -0.04 3.65 3.71 1nrkA1 GLN 94 H -0.13 0.49 -0.15 -0.55 8.47 8.13 1nrkA1 GLN 94 HA -0.46 -0.02 0.28 -0.75 4.36 3.41 1nrkA1 GLN 94 HB2 -0.06 0.06 -0.00 -0.04 2.15 2.11 1nrkA1 GLN 94 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 1nrkA1 GLN 94 HG2 0.01 -0.08 -0.23 -0.04 2.40 2.05 1nrkA1 GLN 94 HG3 -0.08 0.03 -0.18 -0.04 2.39 2.12 1nrkA1 GLN 94 HE21 0.45 -0.03 -0.25 -0.04 6.97 7.10 1nrkA1 GLN 94 HE22 0.16 0.02 -0.25 -0.04 7.69 7.58 1nrkA1 LEU 95 H 0.03 0.84 -0.01 -0.55 8.37 8.68 1nrkA1 LEU 95 HA 0.16 -0.05 0.26 -0.75 4.35 3.97 1nrkA1 LEU 95 HB2 0.02 0.14 0.07 -0.04 1.64 1.83 1nrkA1 LEU 95 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 1nrkA1 LEU 95 HG 0.09 0.09 -0.04 -0.04 1.64 1.74 1nrkA1 LEU 95 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 1nrkA1 LEU 95 HD23 0.31 -0.02 -0.13 -0.04 0.89 1.01 1nrkA1 THR 96 H -0.09 0.61 -0.58 -0.55 8.28 7.66 1nrkA1 THR 96 HA -0.04 -0.01 0.48 -0.75 4.39 4.07 1nrkA1 THR 96 HB -0.12 0.24 0.27 -0.04 4.32 4.67 1nrkA1 THR 96 HG23 -0.10 -0.04 -0.13 -0.04 1.22 0.91 1nrkA1 GLU 97 H -0.25 0.55 0.14 -0.55 8.60 8.49 1nrkA1 GLU 97 HA -0.02 -0.01 0.58 -0.75 4.29 4.08 1nrkA1 GLU 97 HB2 -0.66 0.13 0.12 -0.04 2.09 1.64 1nrkA1 GLU 97 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1nrkA1 GLU 97 HG2 -0.58 0.02 0.01 -0.04 2.34 1.74 1nrkA1 GLU 97 HG3 -1.24 0.00 -0.02 -0.04 2.34 1.04 1nrkA1 LEU 98 H 0.04 0.71 -0.14 -0.55 8.37 8.42 1nrkA1 LEU 98 HA 0.28 0.03 0.31 -0.75 4.35 4.21 1nrkA1 LEU 98 HB2 0.18 0.09 -0.01 -0.04 1.64 1.86 1nrkA1 LEU 98 HB3 0.23 -0.00 -0.16 -0.04 1.64 1.66 1nrkA1 LEU 98 HG 0.19 -0.02 -0.18 -0.04 1.64 1.59 1nrkA1 LEU 98 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.93 1nrkA1 LEU 98 HD23 0.25 0.01 -0.10 -0.04 0.89 1.01 1nrkA1 LYS 99 H 0.05 0.46 -0.37 -0.55 8.42 8.01 1nrkA1 LYS 99 HA 0.01 0.02 0.44 -0.75 4.32 4.03 1nrkA1 LYS 99 HB2 0.01 0.34 0.21 -0.04 1.87 2.39 1nrkA1 LYS 99 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1nrkA1 LYS 99 HG2 -0.05 -0.06 0.09 -0.04 1.46 1.40 1nrkA1 LYS 99 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 1nrkA1 LYS 99 HD2 -0.03 -0.08 0.05 -0.04 1.69 1.59 1nrkA1 LYS 99 HD3 -0.01 0.06 0.12 -0.04 1.68 1.81 1nrkA1 LYS 99 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1nrkA1 LYS 99 HE3 -0.00 0.22 0.05 -0.04 2.99 3.22 1nrkA1 LYS 100 H -0.02 0.37 -0.33 -0.55 8.42 7.89 1nrkA1 LYS 100 HA -0.19 0.00 0.41 -0.75 4.32 3.78 1nrkA1 LYS 100 HB2 -0.15 0.15 0.26 -0.04 1.87 2.09 1nrkA1 LYS 100 HB3 -0.81 -0.00 0.07 -0.04 1.79 1.01 1nrkA1 LYS 100 HG2 -0.35 -0.05 0.07 -0.04 1.46 1.08 1nrkA1 LYS 100 HG3 -0.17 -0.01 0.07 -0.04 1.46 1.31 1nrkA1 LYS 100 HD2 -0.09 0.03 0.04 -0.04 1.69 1.62 1nrkA1 LYS 100 HD3 -0.45 -0.03 -0.00 -0.04 1.68 1.16 1nrkA1 LYS 100 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1nrkA1 LYS 100 HE3 -0.09 -0.02 0.02 -0.04 2.99 2.85 1nrkA1 TYR 101 H 0.16 0.37 -0.24 -0.55 8.29 8.04 1nrkA1 TYR 101 HA 0.05 0.10 0.67 -0.75 4.56 4.63 1nrkA1 TYR 101 HB2 0.22 0.13 0.05 -0.04 3.06 3.42 1nrkA1 TYR 101 HB3 0.18 -0.05 0.14 -0.04 2.98 3.21 1nrkA1 TYR 101 HD2 0.13 0.13 0.04 -0.04 7.15 7.41 1nrkA1 TYR 101 HE2 0.13 -0.02 0.01 -0.04 6.85 6.94 1nrkA1 ALA 102 H -0.00 0.37 -0.48 -0.55 8.40 7.73 1nrkA1 ALA 102 HA -0.40 0.07 0.52 -0.75 4.34 3.77 1nrkA1 ALA 102 HB3 -0.38 0.06 0.09 -0.04 1.41 1.14 1nrkA1 VAL 103 H -0.16 0.14 -0.71 -0.55 8.24 6.96 1nrkA1 VAL 103 HA -0.24 0.07 0.28 -0.75 4.13 3.49 1nrkA1 VAL 103 HB -0.60 0.00 0.07 -0.04 2.12 1.55 1nrkA1 VAL 103 HG13 -1.09 -0.02 -0.17 -0.04 0.97 -0.35 1nrkA1 VAL 103 HG23 -0.26 0.04 0.09 -0.04 0.95 0.79 1nrkA1 PHE 104 H -0.06 0.19 -0.28 -0.55 8.34 7.63 1nrkA1 PHE 104 HA 0.02 0.18 0.74 -0.75 4.62 4.80 1nrkA1 PHE 104 HB2 0.07 0.03 0.02 -0.04 3.15 3.23 1nrkA1 PHE 104 HB3 0.04 -0.04 0.14 -0.04 3.06 3.15 1nrkA1 PHE 104 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 1nrkA1 PHE 104 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 1nrkA1 PHE 104 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1nrkA1 SER 105 H -0.02 0.47 -0.33 -0.55 8.46 8.04 1nrkA1 SER 105 HA 0.08 0.10 0.92 -0.75 4.49 4.83 1nrkA1 SER 105 HB2 -0.17 0.03 -0.10 -0.04 3.95 3.66 1nrkA1 SER 105 HB3 0.09 -0.04 -0.01 -0.04 3.93 3.93 1nrkA1 LYS 106 H 0.03 0.12 0.10 -0.55 8.42 8.12 1nrkA1 LYS 106 HA -0.01 0.17 0.69 -0.75 4.32 4.41 1nrkA1 LYS 106 HB2 0.03 -0.06 0.23 -0.04 1.87 2.02 1nrkA1 LYS 106 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1nrkA1 LYS 106 HG2 0.02 0.08 -0.00 -0.04 1.46 1.52 1nrkA1 LYS 106 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1nrkA1 LYS 106 HD2 0.02 -0.06 0.05 -0.04 1.69 1.65 1nrkA1 LYS 106 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1nrkA1 LYS 106 HE2 0.03 0.04 0.04 -0.04 2.99 3.06 1nrkA1 LYS 106 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 1nrkA1 VAL 107 H -0.04 0.43 0.19 -0.55 8.24 8.27 1nrkA1 VAL 107 HA -0.00 0.24 0.83 -0.75 4.13 4.44 1nrkA1 VAL 107 HB -0.15 0.00 -0.54 -0.04 2.12 1.39 1nrkA1 VAL 107 HG13 -0.29 0.01 -0.20 -0.04 0.97 0.45 1nrkA1 VAL 107 HG23 0.02 -0.01 -0.44 -0.04 0.95 0.47 1nrkA1 THR 108 H 0.01 0.87 0.39 -0.55 8.28 9.01 1nrkA1 THR 108 HA -0.02 0.21 0.92 -0.75 4.39 4.75 1nrkA1 THR 108 HB -0.00 -0.12 0.07 -0.04 4.32 4.23 1nrkA1 THR 108 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1nrkA1 ILE 109 H 0.00 0.24 0.12 -0.55 8.25 8.06 1nrkA1 ILE 109 HA 0.09 0.32 1.01 -0.75 4.18 4.85 1nrkA1 ILE 109 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 1nrkA1 ILE 109 HG12 0.23 0.07 -0.13 -0.04 1.49 1.62 1nrkA1 ILE 109 HG13 0.03 -0.13 -0.39 -0.04 1.21 0.67 1nrkA1 ILE 109 HG23 0.20 0.02 -0.17 -0.04 0.93 0.94 1nrkA1 ILE 109 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 1nrkA1 ALA 110 H -0.05 0.48 0.29 -0.55 8.40 8.58 1nrkA1 ALA 110 HA -0.03 0.19 0.95 -0.75 4.34 4.69 1nrkA1 ALA 110 HB3 -0.05 0.00 -0.08 -0.04 1.41 1.24 1nrkA1 PRO 111 HA -0.16 0.18 0.73 -0.51 4.44 4.69 1nrkA1 PRO 111 HB2 -0.06 0.00 0.04 -0.04 2.28 2.22 1nrkA1 PRO 111 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1nrkA1 PRO 111 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.95 1nrkA1 PRO 111 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1nrkA1 PRO 111 HD2 -0.04 0.08 0.28 -0.04 3.68 3.96 1nrkA1 PRO 111 HD3 -0.04 0.19 0.19 -0.04 3.65 3.95 1nrkA1 ASP 112 H -0.11 0.60 0.21 -0.55 8.40 8.55 1nrkA1 ASP 112 HA -0.07 0.08 0.79 -0.75 4.63 4.68 1nrkA1 ASP 112 HB2 -0.12 0.08 -0.28 -0.04 2.71 2.35 1nrkA1 ASP 112 HB3 -0.10 0.02 0.02 -0.04 2.70 2.59 1nrkA1 ASP 113 H -0.04 0.15 0.11 -0.55 8.40 8.07 1nrkA1 ASP 113 HA -0.03 0.31 1.00 -0.75 4.63 5.16 1nrkA1 ASP 113 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 1nrkA1 ASP 113 HB3 -0.01 0.10 0.18 -0.04 2.70 2.93 1nrkA1 GLU 114 H -0.03 -0.04 0.02 -0.55 8.60 8.00 1nrkA1 GLU 114 HA -0.01 0.12 0.49 -0.75 4.29 4.13 1nrkA1 GLU 114 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.10 1nrkA1 GLU 114 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 1nrkA1 GLU 114 HG2 -0.01 0.00 0.08 -0.04 2.34 2.38 1nrkA1 GLU 114 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1nrkA1 ARG 115 H -0.03 -0.04 -0.28 -0.55 8.46 7.55 1nrkA1 ARG 115 HA -0.03 0.13 0.56 -0.75 4.34 4.24 1nrkA1 ARG 115 HB2 -0.04 -0.07 -0.02 -0.04 1.90 1.73 1nrkA1 ARG 115 HB3 -0.03 0.05 -0.10 -0.04 1.80 1.68 1nrkA1 ARG 115 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.52 1nrkA1 ARG 115 HG3 -0.02 -0.07 -0.15 -0.04 1.67 1.39 1nrkA1 ARG 115 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 1nrkA1 ARG 115 HD3 -0.03 -0.03 -0.10 -0.04 3.22 3.03 1nrkA1 VAL 116 H -0.08 1.03 0.38 -0.55 8.24 9.02 1nrkA1 VAL 116 HA -0.08 0.22 0.92 -0.75 4.13 4.42 1nrkA1 VAL 116 HB -0.23 -0.06 -0.09 -0.04 2.12 1.70 1nrkA1 VAL 116 HG13 -0.45 0.00 -0.21 -0.04 0.97 0.27 1nrkA1 VAL 116 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.52 1nrkA1 LEU 117 H -0.11 0.20 0.10 -0.55 8.37 8.01 1nrkA1 LEU 117 HA -0.17 0.36 1.11 -0.75 4.35 4.90 1nrkA1 LEU 117 HB2 -0.10 -0.01 0.12 -0.04 1.64 1.61 1nrkA1 LEU 117 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.37 1nrkA1 LEU 117 HG -0.05 0.01 -0.16 -0.04 1.64 1.39 1nrkA1 LEU 117 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 1nrkA1 LEU 117 HD23 -0.07 0.02 -0.18 -0.04 0.89 0.62 1nrkA1 LEU 118 H -0.23 0.82 0.32 -0.55 8.37 8.74 1nrkA1 LEU 118 HA -0.23 0.11 0.98 -0.75 4.35 4.46 1nrkA1 LEU 118 HB2 -0.15 -0.02 -0.04 -0.04 1.64 1.39 1nrkA1 LEU 118 HB3 -0.10 0.06 0.02 -0.04 1.64 1.57 1nrkA1 LEU 118 HG -0.28 -0.06 -0.41 -0.04 1.64 0.85 1nrkA1 LEU 118 HD13 -0.15 -0.00 -0.13 -0.04 0.93 0.60 1nrkA1 LEU 118 HD23 -0.33 0.03 -0.09 -0.04 0.89 0.46 1nrkA1 GLY 119 H -0.16 0.28 0.20 -0.55 8.43 8.21 1nrkA1 GLY 119 HA2 -0.45 0.27 1.00 -0.51 4.01 4.33 1nrkA1 GLY 119 HA3 -0.43 -0.03 0.27 -0.51 4.01 3.31 1nrkA1 VAL 120 H 0.08 0.58 0.25 -0.55 8.24 8.59 1nrkA1 VAL 120 HA 0.11 0.50 0.91 -0.75 4.13 4.89 1nrkA1 VAL 120 HB 0.19 -0.13 0.13 -0.04 2.12 2.27 1nrkA1 VAL 120 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 1nrkA1 VAL 120 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1nrkA1 ALA 121 H 0.12 0.53 0.23 -0.55 8.40 8.74 1nrkA1 ALA 121 HA 0.06 0.17 0.82 -0.75 4.34 4.64 1nrkA1 ALA 121 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.29 1nrkA1 GLY 122 H 0.00 0.16 0.06 -0.55 8.43 8.11 1nrkA1 GLY 122 HA2 0.06 0.08 0.22 -0.51 4.01 3.86 1nrkA1 GLY 122 HA3 0.08 0.30 0.05 -0.51 4.01 3.92 1nrkA1 PHE 123 H 0.21 0.21 -0.31 -0.55 8.34 7.90 1nrkA1 PHE 123 HA 0.02 0.08 0.04 -0.75 4.62 4.01 1nrkA1 PHE 123 HB2 0.02 0.18 0.16 -0.04 3.15 3.47 1nrkA1 PHE 123 HB3 0.02 -0.20 0.21 -0.04 3.06 3.05 1nrkA1 PHE 123 HD2 0.02 0.02 -0.00 -0.04 7.28 7.27 1nrkA1 PHE 123 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1nrkA1 PHE 123 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1nrkA1 GLN 124 H 0.02 0.08 0.01 -0.55 8.47 8.03 1nrkA1 GLN 124 HA -0.34 0.54 1.64 -0.75 4.36 5.45 1nrkA1 GLN 124 HB2 -0.28 -0.00 0.09 -0.04 2.15 1.92 1nrkA1 GLN 124 HB3 -0.19 -0.12 0.19 -0.04 2.02 1.85 1nrkA1 GLN 124 HG2 -0.44 -0.01 0.03 -0.04 2.40 1.94 1nrkA1 GLN 124 HG3 -1.62 0.12 -0.29 -0.04 2.39 0.56 1nrkA1 GLN 124 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1nrkA1 GLN 124 HE22 -0.36 0.05 -0.03 -0.04 7.69 7.31 1nrkA1 ALA 125 H 0.01 0.65 -0.37 -0.55 8.40 8.14 1nrkA1 ALA 125 HA 0.06 0.01 0.04 -0.75 4.34 3.70 1nrkA1 ALA 125 HB3 0.21 0.05 -0.20 -0.04 1.41 1.43 1nrkA1 ARG 126 H 0.17 0.20 -0.18 -0.55 8.46 8.10 1nrkA1 ARG 126 HA 0.02 0.05 0.18 -0.75 4.34 3.84 1nrkA1 ARG 126 HB2 0.37 0.06 0.02 -0.04 1.90 2.30 1nrkA1 ARG 126 HB3 0.11 -0.02 0.01 -0.04 1.80 1.86 1nrkA1 ARG 126 HG2 0.07 -0.00 -0.31 -0.04 1.67 1.38 1nrkA1 ARG 126 HG3 0.11 -0.01 -0.07 -0.04 1.67 1.66 1nrkA1 ARG 126 HD2 0.21 0.02 -0.04 -0.04 3.22 3.37 1nrkA1 ARG 126 HD3 0.09 -0.02 -0.07 -0.04 3.22 3.19 1nrkA1 ALA 127 H -0.01 0.16 -0.33 -0.55 8.40 7.67 1nrkA1 ALA 127 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1nrkA1 ALA 127 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1nrkA1 ALA 128 H -0.01 0.56 -0.09 -0.55 8.40 8.30 1nrkA1 ALA 128 HA -0.00 0.02 0.48 -0.75 4.34 4.08 1nrkA1 ALA 128 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1nrkA1 LEU 129 H -0.06 0.57 -0.09 -0.55 8.37 8.24 1nrkA1 LEU 129 HA 0.04 0.05 0.30 -0.75 4.35 3.98 1nrkA1 LEU 129 HB2 -0.31 0.09 -0.03 -0.04 1.64 1.35 1nrkA1 LEU 129 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.44 1nrkA1 LEU 129 HG -0.15 0.05 -0.09 -0.04 1.64 1.41 1nrkA1 LEU 129 HD13 -0.61 -0.01 -0.12 -0.04 0.93 0.14 1nrkA1 LEU 129 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.80 1nrkA1 ALA 130 H -0.04 0.45 -0.30 -0.55 8.40 7.96 1nrkA1 ALA 130 HA 0.02 0.02 0.28 -0.75 4.34 3.91 1nrkA1 ALA 130 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1nrkA1 ASN 131 H -0.01 0.38 -0.44 -0.55 8.53 7.91 1nrkA1 ASN 131 HA -0.02 0.08 0.69 -0.75 4.76 4.76 1nrkA1 ASN 131 HB2 -0.03 0.11 0.03 -0.04 2.88 2.95 1nrkA1 ASN 131 HB3 -0.02 -0.09 0.13 -0.04 2.79 2.77 1nrkA1 ASN 131 HD21 -0.01 -0.10 0.00 -0.04 7.03 6.89 1nrkA1 ASN 131 HD22 -0.01 0.11 0.12 -0.04 7.74 7.91 1nrkA1 LEU 132 H -0.02 0.76 -0.23 -0.55 8.37 8.34 1nrkA1 LEU 132 HA -0.19 0.11 0.82 -0.75 4.35 4.34 1nrkA1 LEU 132 HB2 -0.17 0.08 0.06 -0.04 1.64 1.57 1nrkA1 LEU 132 HB3 -0.46 -0.08 0.08 -0.04 1.64 1.13 1nrkA1 LEU 132 HG -0.07 0.02 -0.26 -0.04 1.64 1.28 1nrkA1 LEU 132 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1nrkA1 LEU 132 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 1nrkA1 PHE 133 H 0.05 0.34 -0.04 -0.55 8.34 8.14 1nrkA1 PHE 133 HA -0.04 0.09 0.81 -0.75 4.62 4.73 1nrkA1 PHE 133 HB2 -0.08 0.03 -0.16 -0.04 3.15 2.91 1nrkA1 PHE 133 HB3 -0.05 -0.00 -0.01 -0.04 3.06 2.95 1nrkA1 PHE 133 HD2 -0.08 -0.00 -0.08 -0.04 7.28 7.08 1nrkA1 PHE 133 HE2 -0.07 -0.04 -0.08 -0.04 7.38 7.16 1nrkA1 PHE 133 HZ -0.06 -0.04 -0.11 -0.04 7.32 7.06 1nrkA1 SER 134 H 0.12 0.10 0.11 -0.55 8.46 8.24 1nrkA1 SER 134 HA 0.03 0.17 0.59 -0.75 4.49 4.53 1nrkA1 SER 134 HB2 0.05 -0.04 0.12 -0.04 3.95 4.03 1nrkA1 SER 134 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.87 1nrkA1 GLU 135 H 0.09 0.15 -0.07 -0.55 8.60 8.22 1nrkA1 GLU 135 HA 0.01 0.17 0.71 -0.75 4.29 4.43 1nrkA1 GLU 135 HB2 0.02 -0.07 -0.24 -0.04 2.09 1.76 1nrkA1 GLU 135 HB3 0.00 -0.00 -0.15 -0.04 1.99 1.80 1nrkA1 GLU 135 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1nrkA1 GLU 135 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1nrkA1 LEU 136 H -0.00 0.25 0.07 -0.55 8.37 8.14 1nrkA1 LEU 136 HA -0.09 0.16 0.76 -0.75 4.35 4.43 1nrkA1 LEU 136 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 1nrkA1 LEU 136 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 1nrkA1 LEU 136 HG -0.02 -0.05 -0.48 -0.04 1.64 1.06 1nrkA1 LEU 136 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.67 1nrkA1 LEU 136 HD23 -0.27 0.03 -0.26 -0.04 0.89 0.35 1nrkA1 PRO 137 HA 0.01 0.23 0.38 -0.51 4.44 4.55 1nrkA1 PRO 137 HB2 0.30 0.00 -0.09 -0.04 2.28 2.45 1nrkA1 PRO 137 HB3 0.12 0.05 -0.23 -0.04 2.02 1.92 1nrkA1 PRO 137 HG2 0.61 -0.01 -0.18 -0.04 2.03 2.42 1nrkA1 PRO 137 HG3 0.22 -0.00 -0.42 -0.04 2.03 1.79 1nrkA1 PRO 137 HD2 0.07 0.06 0.10 -0.04 3.68 3.87 1nrkA1 PRO 137 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 1nrkA1 SER 138 H -0.21 0.51 0.06 -0.55 8.46 8.28 1nrkA1 SER 138 HA -0.89 0.21 0.60 -0.75 4.49 3.66 1nrkA1 SER 138 HB2 -0.40 -0.17 0.15 -0.04 3.95 3.48 1nrkA1 SER 138 HB3 -0.20 0.17 -0.04 -0.04 3.93 3.82 1nrkA1 LYS 139 H -1.09 0.17 0.09 -0.55 8.42 7.03 1nrkA1 LYS 139 HA -1.61 0.15 0.41 -0.75 4.32 2.51 1nrkA1 LYS 139 HB2 -0.77 0.04 0.08 -0.04 1.87 1.18 1nrkA1 LYS 139 HB3 -0.45 -0.06 0.12 -0.04 1.79 1.35 1nrkA1 LYS 139 HG2 -0.20 -0.02 -0.18 -0.04 1.46 1.02 1nrkA1 LYS 139 HG3 -0.24 0.05 0.01 -0.04 1.46 1.24 1nrkA1 LYS 139 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1nrkA1 LYS 139 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1nrkA1 LYS 139 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1nrkA1 LYS 139 HE3 0.09 0.03 0.00 -0.04 2.99 3.07 1nrkA1 GLU 140 H -0.36 -0.00 -0.20 -0.55 8.60 7.49 1nrkA1 GLU 140 HA -0.16 0.19 0.50 -0.75 4.29 4.06 1nrkA1 GLU 140 HB2 -0.10 0.03 0.05 -0.04 2.09 2.03 1nrkA1 GLU 140 HB3 -0.13 0.00 0.03 -0.04 1.99 1.86 1nrkA1 GLU 140 HG2 -0.15 -0.00 -0.04 -0.04 2.34 2.10 1nrkA1 GLU 140 HG3 -0.10 0.02 -0.03 -0.04 2.34 2.20 1nrkA1 LYS 141 H -0.25 -0.05 -0.40 -0.55 8.42 7.18 1nrkA1 LYS 141 HA -0.07 0.19 0.76 -0.75 4.32 4.45 1nrkA1 LYS 141 HB2 -0.07 0.00 -0.09 -0.04 1.87 1.67 1nrkA1 LYS 141 HB3 -0.09 -0.07 0.14 -0.04 1.79 1.74 1nrkA1 LYS 141 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.35 1nrkA1 LYS 141 HG3 -0.02 0.06 0.07 -0.04 1.46 1.53 1nrkA1 LYS 141 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1nrkA1 LYS 141 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1nrkA1 LYS 141 HE2 -0.01 0.11 0.04 -0.04 2.99 3.09 1nrkA1 LYS 141 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1nrkA1 GLN 142 H -0.05 0.24 0.05 -0.55 8.47 8.16 1nrkA1 GLN 142 HA 0.07 0.06 0.34 -0.75 4.36 4.08 1nrkA1 GLN 142 HB2 0.01 -0.00 0.17 -0.04 2.15 2.29 1nrkA1 GLN 142 HB3 0.25 0.01 0.20 -0.04 2.02 2.44 1nrkA1 GLN 142 HG2 -0.19 0.15 0.05 -0.04 2.40 2.37 1nrkA1 GLN 142 HG3 -0.09 -0.01 0.06 -0.04 2.39 2.32 1nrkA1 GLN 142 HE21 0.09 -0.08 0.06 -0.04 6.97 7.00 1nrkA1 GLN 142 HE22 -0.12 0.34 0.18 -0.04 7.69 8.05 1nrkA1 VAL 143 H 0.05 0.29 -0.11 -0.55 8.24 7.93 1nrkA1 VAL 143 HA 0.05 0.36 1.01 -0.75 4.13 4.79 1nrkA1 VAL 143 HB 0.08 -0.11 -0.11 -0.04 2.12 1.94 1nrkA1 VAL 143 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1nrkA1 VAL 143 HG23 0.16 0.02 -0.44 -0.04 0.95 0.66 1nrkA1 VAL 144 H -0.03 0.52 0.28 -0.55 8.24 8.46 1nrkA1 VAL 144 HA -0.00 0.13 0.81 -0.75 4.13 4.31 1nrkA1 VAL 144 HB -0.03 -0.00 -0.09 -0.04 2.12 1.96 1nrkA1 VAL 144 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 1nrkA1 VAL 144 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.59 1nrkA1 LYS 145 H -0.00 0.18 0.16 -0.55 8.42 8.20 1nrkA1 LYS 145 HA -0.02 0.32 1.15 -0.75 4.32 5.01 1nrkA1 LYS 145 HB2 0.02 -0.05 0.10 -0.04 1.87 1.89 1nrkA1 LYS 145 HB3 0.02 -0.00 0.01 -0.04 1.79 1.77 1nrkA1 LYS 145 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1nrkA1 LYS 145 HG3 0.02 -0.02 -0.31 -0.04 1.46 1.11 1nrkA1 LYS 145 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1nrkA1 LYS 145 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.60 1nrkA1 LYS 145 HE2 0.11 0.03 -0.07 -0.04 2.99 3.03 1nrkA1 LYS 145 HE3 0.10 0.06 -0.04 -0.04 2.99 3.07 1nrkA1 GLU 146 H 0.02 0.65 0.09 -0.55 8.60 8.82 1nrkA1 GLU 146 HA 0.05 0.06 0.79 -0.75 4.29 4.43 1nrkA1 GLU 146 HB2 0.07 0.06 -0.32 -0.04 2.09 1.86 1nrkA1 GLU 146 HB3 0.21 0.01 0.11 -0.04 1.99 2.28 1nrkA1 GLU 146 HG2 0.13 -0.01 -0.02 -0.04 2.34 2.40 1nrkA1 GLU 146 HG3 0.07 0.01 0.08 -0.04 2.34 2.46 1nrkA1 GLY 147 H 0.03 0.17 0.11 -0.55 8.43 8.20 1nrkA1 GLY 147 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1nrkA1 GLY 147 HA3 0.03 0.08 0.66 -0.51 4.01 4.28 1nrkA1 ALA 148 H 0.03 0.18 0.24 -0.55 8.40 8.30 1nrkA1 ALA 148 HA 0.02 0.16 0.53 -0.75 4.34 4.29 1nrkA1 ALA 148 HB3 0.01 -0.02 0.16 -0.04 1.41 1.51 1nrkA1 THR 149 H 0.05 0.19 -0.69 -0.55 8.28 7.28 1nrkA1 THR 149 HA 0.01 0.40 0.99 -0.75 4.39 5.02 1nrkA1 THR 149 HB 0.16 0.09 0.08 -0.04 4.32 4.61 1nrkA1 THR 149 HG23 0.03 0.01 -0.19 -0.04 1.22 1.04 1nrkA1 THR 150 H -0.05 0.76 0.41 -0.55 8.28 8.85 1nrkA1 THR 150 HA -0.07 0.21 0.94 -0.75 4.39 4.72 1nrkA1 THR 150 HB -0.07 -0.07 0.16 -0.04 4.32 4.30 1nrkA1 THR 150 HG23 -0.25 0.02 -0.14 -0.04 1.22 0.81 1nrkA1 LEU 151 H -0.13 0.69 0.31 -0.55 8.37 8.70 1nrkA1 LEU 151 HA -0.14 0.22 1.02 -0.75 4.35 4.70 1nrkA1 LEU 151 HB2 -0.14 -0.01 0.14 -0.04 1.64 1.59 1nrkA1 LEU 151 HB3 -0.06 0.00 -0.02 -0.04 1.64 1.52 1nrkA1 LEU 151 HG -0.36 -0.05 -0.37 -0.04 1.64 0.82 1nrkA1 LEU 151 HD13 -0.80 0.02 -0.11 -0.04 0.93 -0.01 1nrkA1 LEU 151 HD23 -0.60 -0.00 -0.12 -0.04 0.89 0.13 1nrkA1 LEU 152 H -0.06 0.65 0.34 -0.55 8.37 8.76 1nrkA1 LEU 152 HA -0.02 0.38 1.16 -0.75 4.35 5.12 1nrkA1 LEU 152 HB2 -0.01 -0.13 0.10 -0.04 1.64 1.55 1nrkA1 LEU 152 HB3 -0.75 0.09 0.04 -0.04 1.64 0.97 1nrkA1 LEU 152 HG -0.33 0.05 -0.12 -0.04 1.64 1.20 1nrkA1 LEU 152 HD13 -0.45 -0.01 -0.13 -0.04 0.93 0.29 1nrkA1 LEU 152 HD23 -0.59 0.03 -0.34 -0.04 0.89 -0.05 1nrkA1 TRP 153 H 0.38 0.63 0.25 -0.55 7.97 8.68 1nrkA1 TRP 153 HA -0.11 0.10 0.76 -0.75 4.62 4.62 1nrkA1 TRP 153 HB2 0.05 -0.03 -0.22 -0.04 3.23 2.98 1nrkA1 TRP 153 HB3 0.04 0.05 0.02 -0.04 3.23 3.30 1nrkA1 TRP 153 HD1 -0.18 0.08 -0.16 -0.04 7.22 6.92 1nrkA1 TRP 153 HE1 -0.11 -0.03 -0.07 -0.04 10.20 9.94 1nrkA1 TRP 153 HE3 -0.07 0.06 -0.26 -0.04 7.59 7.27 1nrkA1 TRP 153 HZ2 -0.09 0.01 -0.07 -0.04 7.44 7.25 1nrkA1 TRP 153 HZ3 -0.14 0.03 -0.10 -0.04 7.13 6.88 1nrkA1 TRP 153 HH2 -0.12 0.00 -0.07 -0.04 7.19 6.96 1nrkA1 PHE 154 H -0.53 0.61 0.38 -0.55 8.34 8.24 1nrkA1 PHE 154 HA -0.53 0.19 0.81 -0.75 4.62 4.34 1nrkA1 PHE 154 HB2 -0.52 -0.00 0.08 -0.04 3.15 2.67 1nrkA1 PHE 154 HB3 -0.56 -0.03 0.03 -0.04 3.06 2.46 1nrkA1 PHE 154 HD2 -0.31 -0.00 -0.43 -0.04 7.28 6.50 1nrkA1 PHE 154 HE2 -0.14 -0.02 -0.15 -0.04 7.38 7.03 1nrkA1 PHE 154 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.12 1nrkA1 GLU 155 H -0.79 0.12 0.14 -0.55 8.60 7.53 1nrkA1 GLU 155 HA -0.99 0.23 0.94 -0.75 4.29 3.71 1nrkA1 GLU 155 HB2 -0.39 0.00 -0.02 -0.04 2.09 1.64 1nrkA1 GLU 155 HB3 -0.73 0.02 -0.01 -0.04 1.99 1.23 1nrkA1 GLU 155 HG2 -1.98 0.02 -0.17 -0.04 2.34 0.17 1nrkA1 GLU 155 HG3 -0.37 0.01 -0.21 -0.04 2.34 1.73 1nrkA1 HIS 156 H -0.51 0.07 0.11 -0.55 8.41 7.53 1nrkA1 HIS 156 HA -0.12 0.21 0.73 -0.75 4.63 4.69 1nrkA1 HIS 156 HB2 -0.04 0.04 -0.00 -0.04 3.26 3.22 1nrkA1 HIS 156 HB3 0.04 0.11 0.06 -0.04 3.20 3.37 1nrkA1 HIS 156 HD2 0.00 0.13 -0.24 -0.04 6.97 6.82 1nrkA1 HIS 156 HE1 0.08 0.03 -0.02 -0.04 7.75 7.79 1nrkA1 PRO 157 HA 0.09 0.13 0.36 -0.51 4.44 4.51 1nrkA1 PRO 157 HB2 -0.04 -0.06 -0.05 -0.04 2.28 2.10 1nrkA1 PRO 157 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1nrkA1 PRO 157 HG2 -0.06 -0.10 0.08 -0.04 2.03 1.91 1nrkA1 PRO 157 HG3 -0.00 0.12 -0.14 -0.04 2.03 1.96 1nrkA1 PRO 157 HD2 -0.20 -0.05 0.25 -0.04 3.68 3.64 1nrkA1 PRO 157 HD3 -0.17 0.34 0.11 -0.04 3.65 3.89 1nrkA1 ALA 158 H -0.17 -0.13 -0.41 -0.55 8.40 7.15 1nrkA1 ALA 158 HA -0.05 0.20 0.76 -0.75 4.34 4.50 1nrkA1 ALA 158 HB3 -0.04 0.00 -0.17 -0.04 1.41 1.16 1nrkA1 GLU 159 H -0.29 -0.16 -0.38 -0.55 8.60 7.22 1nrkA1 GLU 159 HA -0.62 0.34 0.31 -0.75 4.29 3.57 1nrkA1 GLU 159 HB2 -0.21 -0.06 0.03 -0.04 2.09 1.81 1nrkA1 GLU 159 HB3 -0.11 0.74 0.82 -0.04 1.99 3.40 1nrkA1 GLU 159 HG2 -0.04 -0.08 -0.01 -0.04 2.34 2.17 1nrkA1 GLU 159 HG3 -0.40 0.02 -0.38 -0.04 2.34 1.54 1nrkA1 ARG 160 H -0.63 0.46 0.25 -0.55 8.46 7.99 1nrkA1 ARG 160 HA -0.11 0.18 0.83 -0.75 4.34 4.48 1nrkA1 ARG 160 HB2 -0.36 0.00 -0.18 -0.04 1.90 1.33 1nrkA1 ARG 160 HB3 -0.10 0.09 0.03 -0.04 1.80 1.77 1nrkA1 ARG 160 HG2 -0.40 -0.00 -0.21 -0.04 1.67 1.02 1nrkA1 ARG 160 HG3 -0.37 -0.34 -0.69 -0.04 1.67 0.23 1nrkA1 ARG 160 HD2 -0.48 0.12 -0.19 -0.04 3.22 2.63 1nrkA1 ARG 160 HD3 -0.59 -0.04 -0.12 -0.04 3.22 2.42 1nrkA1 PHE 161 H 0.35 0.46 0.30 -0.55 8.34 8.90 1nrkA1 PHE 161 HA -0.00 0.41 0.99 -0.75 4.62 5.27 1nrkA1 PHE 161 HB2 -0.05 -0.07 0.02 -0.04 3.15 3.01 1nrkA1 PHE 161 HB3 -0.05 0.03 0.00 -0.04 3.06 3.00 1nrkA1 PHE 161 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 1nrkA1 PHE 161 HE2 0.14 0.04 -0.20 -0.04 7.38 7.32 1nrkA1 PHE 161 HZ 0.14 -0.05 -0.11 -0.04 7.32 7.26 1nrkA1 LEU 162 H -0.00 0.66 0.30 -0.55 8.37 8.77 1nrkA1 LEU 162 HA -0.52 0.19 0.99 -0.75 4.35 4.26 1nrkA1 LEU 162 HB2 -0.44 0.00 -0.01 -0.04 1.64 1.15 1nrkA1 LEU 162 HB3 -0.14 -0.04 0.12 -0.04 1.64 1.53 1nrkA1 LEU 162 HG -1.08 0.00 0.01 -0.04 1.64 0.54 1nrkA1 LEU 162 HD13 -0.32 -0.02 -0.11 -0.04 0.93 0.44 1nrkA1 LEU 162 HD23 -0.34 0.02 -0.23 -0.04 0.89 0.29 1nrkA1 ILE 163 H -0.28 0.79 0.23 -0.55 8.25 8.44 1nrkA1 ILE 163 HA -0.15 0.30 1.07 -0.75 4.18 4.65 1nrkA1 ILE 163 HB -0.13 -0.07 0.00 -0.04 1.89 1.65 1nrkA1 ILE 163 HG12 -0.16 0.05 -0.15 -0.04 1.49 1.19 1nrkA1 ILE 163 HG13 -0.08 -0.09 -0.41 -0.04 1.21 0.59 1nrkA1 ILE 163 HG23 -0.06 -0.00 -0.30 -0.04 0.93 0.53 1nrkA1 ILE 163 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 1nrkA1 VAL 164 H -0.12 0.75 0.38 -0.55 8.24 8.70 1nrkA1 VAL 164 HA -0.09 0.30 0.98 -0.75 4.13 4.56 1nrkA1 VAL 164 HB -0.03 -0.04 0.19 -0.04 2.12 2.20 1nrkA1 VAL 164 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1nrkA1 VAL 164 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1nrkA1 THR 165 H -0.08 0.51 0.32 -0.55 8.28 8.49 1nrkA1 THR 165 HA -0.02 0.39 0.70 -0.75 4.39 4.70 1nrkA1 THR 165 HB -0.03 0.05 -0.61 -0.04 4.32 3.69 1nrkA1 THR 165 HG23 -0.09 0.07 -0.21 -0.04 1.22 0.95 1nrkA1 ASP 166 H -0.02 0.11 0.13 -0.55 8.40 8.07 1nrkA1 ASP 166 HA -0.02 0.16 0.57 -0.75 4.63 4.59 1nrkA1 ASP 166 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1nrkA1 ASP 166 HB3 -0.01 -0.26 -0.17 -0.04 2.70 2.22 1nrkA1 GLU 167 H 0.00 0.21 0.18 -0.55 8.60 8.44 1nrkA1 GLU 167 HA 0.01 0.18 0.55 -0.75 4.29 4.27 1nrkA1 GLU 167 HB2 0.04 0.03 0.17 -0.04 2.09 2.29 1nrkA1 GLU 167 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 1nrkA1 GLU 167 HG2 0.30 -0.05 -0.03 -0.04 2.34 2.52 1nrkA1 GLU 167 HG3 0.12 0.05 -0.13 -0.04 2.34 2.34 1nrkA1 ALA 168 H 0.01 0.04 -0.04 -0.55 8.40 7.87 1nrkA1 ALA 168 HA 0.04 0.12 0.36 -0.75 4.34 4.10 1nrkA1 ALA 168 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1nrkA1 THR 169 H -0.01 -0.06 -0.21 -0.55 8.28 7.45 1nrkA1 THR 169 HA -0.02 0.11 0.34 -0.75 4.39 4.07 1nrkA1 THR 169 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 1nrkA1 THR 169 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 1nrkA1 ALA 170 H -0.07 0.38 -0.37 -0.55 8.40 7.79 1nrkA1 ALA 170 HA -0.13 0.01 0.32 -0.75 4.34 3.79 1nrkA1 ALA 170 HB3 -0.56 0.00 0.00 -0.04 1.41 0.81 1nrkA1 ASN 171 H 0.09 0.58 -0.21 -0.55 8.53 8.45 1nrkA1 ASN 171 HA 0.25 -0.02 0.27 -0.75 4.76 4.50 1nrkA1 ASN 171 HB2 0.08 0.25 0.21 -0.04 2.88 3.38 1nrkA1 ASN 171 HB3 0.08 -0.10 0.13 -0.04 2.79 2.86 1nrkA1 ASN 171 HD21 0.09 -0.05 -0.02 -0.04 7.03 7.02 1nrkA1 ASN 171 HD22 0.07 -0.06 -0.00 -0.04 7.74 7.71 1nrkA1 LEU 173 HA -0.04 -0.08 0.28 -0.75 4.35 3.76 1nrkA1 LEU 173 HB2 0.00 0.05 0.04 -0.04 1.64 1.70 1nrkA1 LEU 173 HB3 0.02 -0.07 -0.11 -0.04 1.64 1.44 1nrkA1 LEU 173 HG -0.04 0.16 0.05 -0.04 1.64 1.77 1nrkA1 LEU 173 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 1nrkA1 LEU 173 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 1nrkA1 THR 174 H 0.08 0.99 -0.56 -0.55 8.28 8.25 1nrkA1 THR 174 HA 0.09 -0.02 0.38 -0.75 4.39 4.09 1nrkA1 THR 174 HB 0.23 0.10 0.14 -0.04 4.32 4.75 1nrkA1 THR 174 HG23 0.13 -0.03 -0.08 -0.04 1.22 1.20 1nrkA1 ASP 175 H 0.05 0.66 0.28 -0.55 8.40 8.84 1nrkA1 ASP 175 HA 0.01 0.01 0.33 -0.75 4.63 4.23 1nrkA1 ASP 175 HB2 0.03 0.04 0.14 -0.04 2.71 2.87 1nrkA1 ASP 175 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1nrkA1 LYS 176 H -0.00 0.19 -0.31 -0.55 8.42 7.75 1nrkA1 LYS 176 HA -0.01 0.05 0.52 -0.75 4.32 4.13 1nrkA1 LYS 176 HB2 -0.03 0.11 0.05 -0.04 1.87 1.96 1nrkA1 LYS 176 HB3 -0.03 0.00 0.01 -0.04 1.79 1.73 1nrkA1 LYS 176 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.32 1nrkA1 LYS 176 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1nrkA1 LYS 176 HD2 -0.07 0.06 -0.01 -0.04 1.69 1.63 1nrkA1 LYS 176 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1nrkA1 LYS 176 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1nrkA1 LYS 176 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1nrkA1 LEU 177 H -0.00 0.38 -0.25 -0.55 8.37 7.95 1nrkA1 LEU 177 HA -0.00 0.14 0.91 -0.75 4.35 4.64 1nrkA1 LEU 177 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 1nrkA1 LEU 177 HB3 0.01 -0.09 -0.08 -0.04 1.64 1.44 1nrkA1 LEU 177 HG 0.00 0.09 -0.20 -0.04 1.64 1.49 1nrkA1 LEU 177 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 1nrkA1 LEU 177 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 1nrkA1 ARG 178 H -0.02 0.48 0.04 -0.55 8.46 8.40 1nrkA1 ARG 178 HA -0.09 0.05 0.36 -0.75 4.34 3.90 1nrkA1 ARG 178 HB2 -0.03 0.07 0.12 -0.04 1.90 2.03 1nrkA1 ARG 178 HB3 -0.04 -0.04 -0.11 -0.04 1.80 1.56 1nrkA1 ARG 178 HG2 -0.12 -0.03 0.08 -0.04 1.67 1.56 1nrkA1 ARG 178 HG3 -0.04 0.17 0.03 -0.04 1.67 1.80 1nrkA1 ARG 178 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.12 1nrkA1 ARG 178 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1nrkA1 GLY 179 H -0.02 0.08 -0.46 -0.55 8.43 7.49 1nrkA1 GLY 179 HA2 -0.02 0.03 0.32 -0.51 4.01 3.84 1nrkA1 GLY 179 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.70 1nrkA1 GLU 180 H -0.00 0.14 -0.09 -0.55 8.60 8.11 1nrkA1 GLU 180 HA 0.01 0.13 0.69 -0.75 4.29 4.37 1nrkA1 GLU 180 HB2 0.03 -0.06 0.15 -0.04 2.09 2.16 1nrkA1 GLU 180 HB3 0.01 -0.05 0.06 -0.04 1.99 1.98 1nrkA1 GLU 180 HG2 0.01 0.18 -0.17 -0.04 2.34 2.32 1nrkA1 GLU 180 HG3 0.03 -0.10 -0.09 -0.04 2.34 2.14 1nrkA1 ALA 181 H -0.00 0.45 -0.44 -0.55 8.40 7.86 1nrkA1 ALA 181 HA 0.03 0.08 0.89 -0.75 4.34 4.59 1nrkA1 ALA 181 HB3 0.02 -0.02 -0.28 -0.04 1.41 1.08 1nrkA1 GLU 182 H 0.03 0.41 0.21 -0.55 8.60 8.70 1nrkA1 GLU 182 HA -0.01 0.08 0.74 -0.75 4.29 4.35 1nrkA1 GLU 182 HB2 0.04 -0.00 0.02 -0.04 2.09 2.10 1nrkA1 GLU 182 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 1nrkA1 GLU 182 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 1nrkA1 GLU 182 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1nrkA1 LEU 183 H -0.04 0.13 0.20 -0.55 8.37 8.11 1nrkA1 LEU 183 HA -0.02 0.40 0.94 -0.75 4.35 4.91 1nrkA1 LEU 183 HB2 -0.16 -0.06 0.15 -0.04 1.64 1.54 1nrkA1 LEU 183 HB3 -0.55 0.03 0.09 -0.04 1.64 1.18 1nrkA1 LEU 183 HG -0.20 0.03 0.07 -0.04 1.64 1.50 1nrkA1 LEU 183 HD13 -0.58 -0.02 0.04 -0.04 0.93 0.33 1nrkA1 LEU 183 HD23 -0.36 0.00 -0.16 -0.04 0.89 0.34 1nrkA1 ASN 184 H 0.23 0.61 0.24 -0.55 8.53 9.06 1nrkA1 ASN 184 HA 0.14 0.23 0.68 -0.75 4.76 5.05 1nrkA1 ASN 184 HB2 0.10 0.01 -0.31 -0.04 2.88 2.64 1nrkA1 ASN 184 HB3 0.14 -0.01 -0.11 -0.04 2.79 2.77 1nrkA1 ASN 184 HD21 0.07 0.28 -0.28 -0.04 7.03 7.06 1nrkA1 ASN 184 HD22 0.07 -0.01 -0.16 -0.04 7.74 7.61 1nrkA1 ASN 185 H 0.14 -0.05 0.10 -0.55 8.53 8.17 1nrkA1 ASN 185 HA 0.13 0.55 1.09 -0.75 4.76 5.78 1nrkA1 ASN 185 HB2 0.09 -0.13 0.34 -0.04 2.88 3.13 1nrkA1 ASN 185 HB3 0.12 0.36 -0.05 -0.04 2.79 3.18 1nrkA1 ASN 185 HD21 0.07 -0.03 0.07 -0.04 7.03 7.10 1nrkA1 ASN 185 HD22 0.07 0.17 0.06 -0.04 7.74 8.00 1nrkA1 SER 186 H 0.14 0.18 0.29 -0.55 8.46 8.52 1nrkA1 SER 186 HA 0.36 0.10 0.26 -0.75 4.49 4.45 1nrkA1 SER 186 HB2 0.16 0.05 0.11 -0.04 3.95 4.23 1nrkA1 SER 186 HB3 0.44 0.03 0.06 -0.04 3.93 4.42 1nrkA1 GLN 187 H 0.16 0.10 -0.31 -0.55 8.47 7.87 1nrkA1 GLN 187 HA 0.18 0.04 0.21 -0.75 4.36 4.04 1nrkA1 GLN 187 HB2 0.10 0.09 0.02 -0.04 2.15 2.31 1nrkA1 GLN 187 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 1nrkA1 GLN 187 HG2 0.10 -0.10 0.08 -0.04 2.40 2.43 1nrkA1 GLN 187 HG3 0.07 0.08 0.05 -0.04 2.39 2.55 1nrkA1 GLN 187 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1nrkA1 GLN 187 HE22 0.05 -0.00 0.05 -0.04 7.69 7.75 1nrkA1 GLN 188 H 0.16 0.27 -0.18 -0.55 8.47 8.18 1nrkA1 GLN 188 HA 0.09 0.06 0.53 -0.75 4.36 4.29 1nrkA1 GLN 188 HB2 0.11 0.00 0.04 -0.04 2.15 2.26 1nrkA1 GLN 188 HB3 0.16 0.13 -0.04 -0.04 2.02 2.23 1nrkA1 GLN 188 HG2 0.09 0.05 -0.17 -0.04 2.40 2.34 1nrkA1 GLN 188 HG3 0.07 -0.01 -0.32 -0.04 2.39 2.10 1nrkA1 GLN 188 HE21 0.02 0.19 -0.09 -0.04 6.97 7.04 1nrkA1 GLN 188 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1nrkA1 TRP 189 H 0.35 0.27 -0.26 -0.55 7.97 7.78 1nrkA1 TRP 189 HA -0.08 0.04 0.34 -0.75 4.62 4.17 1nrkA1 TRP 189 HB2 -0.11 0.02 -0.05 -0.04 3.23 3.05 1nrkA1 TRP 189 HB3 -0.00 0.04 0.04 -0.04 3.23 3.27 1nrkA1 TRP 189 HD1 -1.34 -0.02 -0.24 -0.04 7.22 5.58 1nrkA1 TRP 189 HE1 -0.66 0.03 -0.15 -0.04 10.20 9.38 1nrkA1 TRP 189 HE3 -0.21 -0.02 -0.17 -0.04 7.59 7.15 1nrkA1 TRP 189 HZ2 -1.60 0.02 -0.16 -0.04 7.44 5.67 1nrkA1 TRP 189 HZ3 -0.29 0.03 -0.19 -0.04 7.13 6.64 1nrkA1 TRP 189 HH2 -0.87 0.02 -0.42 -0.04 7.19 5.87 1nrkA1 LEU 190 H 0.49 0.80 -0.02 -0.55 8.37 9.10 1nrkA1 LEU 190 HA 0.49 -0.00 0.26 -0.75 4.35 4.34 1nrkA1 LEU 190 HB2 0.38 -0.03 -0.01 -0.04 1.64 1.93 1nrkA1 LEU 190 HB3 0.21 0.06 0.05 -0.04 1.64 1.92 1nrkA1 LEU 190 HG 0.13 0.02 -0.36 -0.04 1.64 1.39 1nrkA1 LEU 190 HD13 0.24 -0.03 -0.02 -0.04 0.93 1.08 1nrkA1 LEU 190 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1nrkA1 ALA 191 H 0.11 0.70 -0.26 -0.55 8.40 8.41 1nrkA1 ALA 191 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 1nrkA1 ALA 191 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1nrkA1 LEU 192 H -0.10 0.52 -0.18 -0.55 8.37 8.06 1nrkA1 LEU 192 HA -0.12 -0.07 0.41 -0.75 4.35 3.82 1nrkA1 LEU 192 HB2 -0.61 0.14 0.11 -0.04 1.64 1.24 1nrkA1 LEU 192 HB3 -0.38 -0.05 0.07 -0.04 1.64 1.24 1nrkA1 LEU 192 HG -0.14 0.26 0.04 -0.04 1.64 1.76 1nrkA1 LEU 192 HD13 -0.28 -0.03 -0.13 -0.04 0.93 0.45 1nrkA1 LEU 192 HD23 -0.11 -0.04 -0.08 -0.04 0.89 0.63 1nrkA1 ASN 193 H -0.15 0.42 -0.24 -0.55 8.53 8.02 1nrkA1 ASN 193 HA -0.06 0.05 0.45 -0.75 4.76 4.45 1nrkA1 ASN 193 HB2 0.17 0.00 0.06 -0.04 2.88 3.07 1nrkA1 ASN 193 HB3 0.19 0.12 -0.10 -0.04 2.79 2.97 1nrkA1 ASN 193 HD21 0.23 -0.04 -0.15 -0.04 7.03 7.04 1nrkA1 ASN 193 HD22 0.49 -0.01 -0.14 -0.04 7.74 8.04 1nrkA1 ILE 194 H 0.07 0.65 -0.04 -0.55 8.25 8.39 1nrkA1 ILE 194 HA 0.09 0.02 0.34 -0.75 4.18 3.87 1nrkA1 ILE 194 HB 0.05 0.09 0.08 -0.04 1.89 2.06 1nrkA1 ILE 194 HG12 0.09 -0.06 -0.08 -0.04 1.49 1.40 1nrkA1 ILE 194 HG13 0.10 0.36 -0.00 -0.04 1.21 1.63 1nrkA1 ILE 194 HG23 0.04 -0.02 -0.32 -0.04 0.93 0.59 1nrkA1 ILE 194 HD13 0.06 -0.04 -0.33 -0.04 0.88 0.53 1nrkA1 GLU 195 H 0.01 0.73 -0.16 -0.55 8.60 8.64 1nrkA1 GLU 195 HA 0.02 -0.00 0.38 -0.75 4.29 3.93 1nrkA1 GLU 195 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1nrkA1 GLU 195 HB3 -0.02 0.11 0.14 -0.04 1.99 2.18 1nrkA1 GLU 195 HG2 0.00 0.06 -0.07 -0.04 2.34 2.30 1nrkA1 GLU 195 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1nrkA1 ALA 196 H 0.10 0.41 -0.80 -0.55 8.40 7.56 1nrkA1 ALA 196 HA 0.13 0.12 0.64 -0.75 4.34 4.48 1nrkA1 ALA 196 HB3 0.23 -0.02 -0.03 -0.04 1.41 1.55 1nrkA1 GLY 197 H 0.13 0.37 -0.13 -0.55 8.43 8.26 1nrkA1 GLY 197 HA2 0.07 -0.01 0.22 -0.51 4.01 3.78 1nrkA1 GLY 197 HA3 0.30 0.07 0.52 -0.51 4.01 4.39 1nrkA1 PHE 198 H 0.40 0.28 -0.28 -0.55 8.34 8.19 1nrkA1 PHE 198 HA 0.03 0.19 0.56 -0.75 4.62 4.65 1nrkA1 PHE 198 HB2 0.06 -0.04 0.02 -0.04 3.15 3.16 1nrkA1 PHE 198 HB3 0.09 0.01 -0.11 -0.04 3.06 3.01 1nrkA1 PHE 198 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.06 1nrkA1 PHE 198 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1nrkA1 PHE 198 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.28 1nrkA1 PRO 199 HA 0.06 -0.03 0.18 -0.51 4.44 4.13 1nrkA1 PRO 199 HB2 0.06 -0.09 -0.16 -0.04 2.28 2.05 1nrkA1 PRO 199 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 1nrkA1 PRO 199 HG2 0.09 -0.05 -0.00 -0.04 2.03 2.02 1nrkA1 PRO 199 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 1nrkA1 PRO 199 HD2 -0.09 0.02 0.18 -0.04 3.68 3.75 1nrkA1 PRO 199 HD3 -0.08 0.38 0.26 -0.04 3.65 4.16 1nrkA1 VAL 200 H 0.09 0.16 0.09 -0.55 8.24 8.03 1nrkA1 VAL 200 HA 0.19 0.17 0.80 -0.75 4.13 4.54 1nrkA1 VAL 200 HB 0.11 -0.06 -0.04 -0.04 2.12 2.09 1nrkA1 VAL 200 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.78 1nrkA1 VAL 200 HG23 0.27 0.07 -0.19 -0.04 0.95 1.07 1nrkA1 ILE 201 H 0.11 0.21 0.03 -0.55 8.25 8.04 1nrkA1 ILE 201 HA 0.09 0.21 0.90 -0.75 4.18 4.63 1nrkA1 ILE 201 HB 0.12 -0.06 0.01 -0.04 1.89 1.92 1nrkA1 ILE 201 HG12 0.14 0.01 -0.19 -0.04 1.49 1.41 1nrkA1 ILE 201 HG13 0.14 0.06 -0.15 -0.04 1.21 1.23 1nrkA1 ILE 201 HG23 0.11 -0.00 -0.22 -0.04 0.93 0.78 1nrkA1 ILE 201 HD13 0.08 0.01 -0.43 -0.04 0.88 0.49 1nrkA1 ASP 202 H 0.06 0.25 0.13 -0.55 8.40 8.29 1nrkA1 ASP 202 HA -0.00 0.16 0.92 -0.75 4.63 4.95 1nrkA1 ASP 202 HB2 0.01 0.13 0.14 -0.04 2.71 2.94 1nrkA1 ASP 202 HB3 -0.00 -0.05 0.06 -0.04 2.70 2.67 1nrkA1 ALA 203 H 0.01 0.12 0.08 -0.55 8.40 8.06 1nrkA1 ALA 203 HA 0.05 0.08 0.31 -0.75 4.34 4.02 1nrkA1 ALA 203 HB3 0.01 0.15 0.20 -0.04 1.41 1.72 1nrkA1 ALA 204 H 0.03 0.01 -0.17 -0.55 8.40 7.71 1nrkA1 ALA 204 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1nrkA1 ALA 204 HB3 0.03 -0.03 0.02 -0.04 1.41 1.40 1nrkA1 ASN 205 H 0.07 0.97 -0.22 -0.55 8.53 8.81 1nrkA1 ASN 205 HA 0.04 0.36 1.27 -0.75 4.76 5.67 1nrkA1 ASN 205 HB2 0.21 -0.05 -0.02 -0.04 2.88 2.98 1nrkA1 ASN 205 HB3 0.25 -0.07 0.10 -0.04 2.79 3.03 1nrkA1 ASN 205 HD21 0.16 0.13 -0.09 -0.04 7.03 7.18 1nrkA1 ASN 205 HD22 0.33 -0.03 -0.10 -0.04 7.74 7.90 1nrkA1 SER 206 H 0.09 0.42 -0.06 -0.55 8.46 8.37 1nrkA1 SER 206 HA 0.14 -0.03 0.50 -0.75 4.49 4.36 1nrkA1 SER 206 HB2 0.29 0.47 0.20 -0.04 3.95 4.87 1nrkA1 SER 206 HB3 0.14 -0.14 0.04 -0.04 3.93 3.94 1nrkA1 GLY 207 H 0.04 0.10 0.17 -0.55 8.43 8.19 1nrkA1 GLY 207 HA2 -0.23 -0.03 0.24 -0.51 4.01 3.47 1nrkA1 GLY 207 HA3 -0.05 0.20 0.78 -0.51 4.01 4.44 1nrkA1 GLN 208 H -0.11 0.49 0.06 -0.55 8.47 8.37 1nrkA1 GLN 208 HA -0.30 0.18 0.54 -0.75 4.36 4.03 1nrkA1 GLN 208 HB2 -0.38 0.14 0.09 -0.04 2.15 1.96 1nrkA1 GLN 208 HB3 -1.60 -0.05 -0.04 -0.04 2.02 0.29 1nrkA1 GLN 208 HG2 -0.25 -0.00 -0.01 -0.04 2.40 2.10 1nrkA1 GLN 208 HG3 -0.36 -0.03 0.02 -0.04 2.39 1.99 1nrkA1 GLN 208 HE21 -0.04 0.02 -0.22 -0.04 6.97 6.69 1nrkA1 GLN 208 HE22 -0.07 0.06 -0.14 -0.04 7.69 7.49 1nrkA1 PHE 209 H -0.02 0.06 -0.03 -0.55 8.34 7.80 1nrkA1 PHE 209 HA -0.00 0.25 1.11 -0.75 4.62 5.22 1nrkA1 PHE 209 HB2 0.01 -0.02 -0.14 -0.04 3.15 2.95 1nrkA1 PHE 209 HB3 0.01 0.05 -0.15 -0.04 3.06 2.94 1nrkA1 PHE 209 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 1nrkA1 PHE 209 HE2 0.03 0.00 -0.07 -0.04 7.38 7.31 1nrkA1 PHE 209 HZ 0.03 -0.05 -0.06 -0.04 7.32 7.20 1nrkA1 ILE 210 H 0.18 0.13 0.15 -0.55 8.25 8.16 1nrkA1 ILE 210 HA 0.06 0.44 0.78 -0.75 4.18 4.70 1nrkA1 ILE 210 HB 0.09 -0.05 0.19 -0.04 1.89 2.09 1nrkA1 ILE 210 HG12 0.05 0.06 0.12 -0.04 1.49 1.68 1nrkA1 ILE 210 HG13 0.03 0.16 0.03 -0.04 1.21 1.38 1nrkA1 ILE 210 HG23 0.07 -0.07 -0.06 -0.04 0.93 0.83 1nrkA1 ILE 210 HD13 0.04 -0.01 0.02 -0.04 0.88 0.90 1nrkA1 PRO 211 HA 0.03 0.10 0.25 -0.51 4.44 4.31 1nrkA1 PRO 211 HB2 0.03 -0.02 0.00 -0.04 2.28 2.25 1nrkA1 PRO 211 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.94 1nrkA1 PRO 211 HG2 0.01 0.10 0.01 -0.04 2.03 2.12 1nrkA1 PRO 211 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.01 1nrkA1 PRO 211 HD2 0.05 0.17 0.25 -0.04 3.68 4.11 1nrkA1 PRO 211 HD3 0.03 0.29 0.20 -0.04 3.65 4.13 1nrkA1 GLN 212 H 0.05 0.00 -0.39 -0.55 8.47 7.59 1nrkA1 GLN 212 HA 0.01 -0.15 0.53 -0.75 4.36 4.00 1nrkA1 GLN 212 HB2 0.03 0.13 -0.00 -0.04 2.15 2.27 1nrkA1 GLN 212 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 1nrkA1 GLN 212 HG2 0.07 0.00 -0.01 -0.04 2.40 2.42 1nrkA1 GLN 212 HG3 0.07 0.09 -0.06 -0.04 2.39 2.45 1nrkA1 GLN 212 HE21 0.44 0.06 -0.07 -0.04 6.97 7.36 1nrkA1 GLN 212 HE22 0.16 -0.03 -0.05 -0.04 7.69 7.73 1nrkA1 ALA 213 H 0.04 0.68 -0.24 -0.55 8.40 8.33 1nrkA1 ALA 213 HA -0.00 0.02 0.26 -0.75 4.34 3.86 1nrkA1 ALA 213 HB3 0.09 -0.00 0.06 -0.04 1.41 1.51 1nrkA1 THR 214 H -0.06 -0.28 -1.11 -0.55 8.28 6.29 1nrkA1 THR 214 HA -0.16 0.13 0.36 -0.75 4.39 3.96 1nrkA1 THR 214 HB -0.04 0.07 -0.24 -0.04 4.32 4.07 1nrkA1 THR 214 HG23 -0.03 -0.04 -0.14 -0.04 1.22 0.97 1nrkA1 ASN 215 H -0.06 0.01 0.01 -0.55 8.53 7.94 1nrkA1 ASN 215 HA -0.05 0.06 0.39 -0.75 4.76 4.40 1nrkA1 ASN 215 HB2 -0.04 0.38 0.22 -0.04 2.88 3.39 1nrkA1 ASN 215 HB3 0.05 -0.03 0.21 -0.04 2.79 2.98 1nrkA1 ASN 215 HD21 -0.31 0.22 0.13 -0.04 7.03 7.02 1nrkA1 ASN 215 HD22 0.05 0.09 0.03 -0.04 7.74 7.87 1nrkA1 LEU 216 H -0.04 0.35 -0.11 -0.55 8.37 8.02 1nrkA1 LEU 216 HA -0.11 0.17 0.13 -0.75 4.35 3.79 1nrkA1 LEU 216 HB2 -0.03 0.13 -0.07 -0.04 1.64 1.64 1nrkA1 LEU 216 HB3 -0.05 -0.06 -0.22 -0.04 1.64 1.26 1nrkA1 LEU 216 HG -0.03 0.08 -0.10 -0.04 1.64 1.54 1nrkA1 LEU 216 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1nrkA1 LEU 216 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1nrkA1 GLN 217 H 0.00 0.07 -0.24 -0.55 8.47 7.76 1nrkA1 GLN 217 HA 0.06 0.00 0.40 -0.75 4.36 4.06 1nrkA1 GLN 217 HB2 0.17 0.06 0.01 -0.04 2.15 2.35 1nrkA1 GLN 217 HB3 0.17 -0.04 0.04 -0.04 2.02 2.15 1nrkA1 GLN 217 HG2 0.01 0.12 -0.15 -0.04 2.40 2.34 1nrkA1 GLN 217 HG3 0.03 0.09 -0.06 -0.04 2.39 2.41 1nrkA1 GLN 217 HE21 -0.03 0.11 0.18 -0.04 6.97 7.19 1nrkA1 GLN 217 HE22 -0.02 0.13 0.05 -0.04 7.69 7.80 1nrkA1 ALA 218 H -0.06 0.30 -0.38 -0.55 8.40 7.71 1nrkA1 ALA 218 HA -0.05 0.05 0.45 -0.75 4.34 4.03 1nrkA1 ALA 218 HB3 -0.09 0.06 0.09 -0.04 1.41 1.43 1nrkA1 LEU 219 H -0.18 0.35 -0.32 -0.55 8.37 7.68 1nrkA1 LEU 219 HA -0.25 0.20 0.84 -0.75 4.35 4.38 1nrkA1 LEU 219 HB2 -0.22 -0.02 0.03 -0.04 1.64 1.39 1nrkA1 LEU 219 HB3 -0.28 -0.04 0.12 -0.04 1.64 1.40 1nrkA1 LEU 219 HG -0.59 0.03 -0.16 -0.04 1.64 0.89 1nrkA1 LEU 219 HD13 -0.78 0.01 -0.09 -0.04 0.93 0.04 1nrkA1 LEU 219 HD23 -1.37 0.03 -0.16 -0.04 0.89 -0.65 1nrkA1 GLY 220 H -0.07 0.26 -0.16 -0.55 8.43 7.92 1nrkA1 GLY 220 HA2 -0.03 0.03 0.29 -0.51 4.01 3.78 1nrkA1 GLY 220 HA3 -0.04 0.10 0.35 -0.51 4.01 3.91 1nrkA1 GLY 221 H -0.07 0.27 -0.08 -0.55 8.43 8.00 1nrkA1 GLY 221 HA2 -0.08 0.12 0.62 -0.51 4.01 4.16 1nrkA1 GLY 221 HA3 -0.07 0.26 0.18 -0.51 4.01 3.88 1nrkA1 ILE 222 H -0.13 0.14 -0.11 -0.55 8.25 7.60 1nrkA1 ILE 222 HA -0.34 0.32 0.86 -0.75 4.18 4.27 1nrkA1 ILE 222 HB -0.41 -0.04 -0.01 -0.04 1.89 1.39 1nrkA1 ILE 222 HG12 -0.18 0.14 -0.45 -0.04 1.49 0.95 1nrkA1 ILE 222 HG13 -0.10 -0.10 -0.44 -0.04 1.21 0.53 1nrkA1 ILE 222 HG23 -0.82 0.02 -0.15 -0.04 0.93 -0.06 1nrkA1 ILE 222 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1nrkA1 SER 223 H -0.32 0.83 0.24 -0.55 8.46 8.67 1nrkA1 SER 223 HA -0.12 0.11 0.86 -0.75 4.49 4.59 1nrkA1 SER 223 HB2 -0.11 -0.11 0.12 -0.04 3.95 3.80 1nrkA1 SER 223 HB3 -0.08 0.05 0.05 -0.04 3.93 3.91 1nrkA1 PHE 224 H 0.11 0.14 0.11 -0.55 8.34 8.15 1nrkA1 PHE 224 HA 0.06 0.28 0.82 -0.75 4.62 5.03 1nrkA1 PHE 224 HB2 0.02 -0.01 0.07 -0.04 3.15 3.18 1nrkA1 PHE 224 HB3 0.02 0.03 0.07 -0.04 3.06 3.14 1nrkA1 PHE 224 HD2 0.03 0.02 -0.03 -0.04 7.28 7.25 1nrkA1 PHE 224 HE2 0.03 0.05 -0.13 -0.04 7.38 7.28 1nrkA1 PHE 224 HZ 0.02 -0.06 -0.08 -0.04 7.32 7.15 1nrkA1 LYS 225 H 0.09 -0.02 0.01 -0.55 8.42 7.95 1nrkA1 LYS 225 HA 0.06 0.20 0.55 -0.75 4.32 4.37 1nrkA1 LYS 225 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 1nrkA1 LYS 225 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1nrkA1 LYS 225 HG2 0.10 -0.12 0.03 -0.04 1.46 1.43 1nrkA1 LYS 225 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1nrkA1 LYS 225 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1nrkA1 LYS 225 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1nrkA1 LYS 225 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1nrkA1 LYS 225 HE3 0.05 0.00 0.01 -0.04 2.99 3.02 1nrkA1 LYS 226 H 0.04 0.08 -0.58 -0.55 8.42 7.41 1nrkA1 LYS 226 HA 0.01 0.13 0.36 -0.75 4.32 4.07 1nrkA1 LYS 226 HB2 0.01 -0.10 -0.07 -0.04 1.87 1.67 1nrkA1 LYS 226 HB3 0.06 0.12 -0.19 -0.04 1.79 1.74 1nrkA1 LYS 226 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.32 1nrkA1 LYS 226 HG3 0.01 0.10 -0.02 -0.04 1.46 1.51 1nrkA1 LYS 226 HD2 0.01 0.19 0.29 -0.04 1.69 2.14 1nrkA1 LYS 226 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1nrkA1 LYS 226 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 1nrkA1 LYS 226 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1nrkA1 GLY 227 H 0.01 0.05 0.09 -0.55 8.43 8.02 1nrkA1 GLY 227 HA2 -0.02 0.02 0.27 -0.51 4.01 3.78 1nrkA1 GLY 227 HA3 -0.01 0.01 0.31 -0.51 4.01 3.80 1nrkA1 CYS 228 H 0.01 0.18 -0.17 -0.55 8.50 7.97 1nrkA1 CYS 228 HA -0.19 0.02 0.51 -0.75 4.58 4.16 1nrkA1 CYS 228 HB2 -0.07 0.31 -0.04 -0.04 2.97 3.12 1nrkA1 CYS 228 HB3 -0.05 -0.10 -0.32 -0.04 2.97 2.47 1nrkA1 TYR 229 H -0.48 0.23 0.15 -0.55 8.29 7.64 1nrkA1 TYR 229 HA -0.13 0.31 0.69 -0.75 4.56 4.68 1nrkA1 TYR 229 HB2 -0.15 -0.03 -0.36 -0.04 3.06 2.47 1nrkA1 TYR 229 HB3 -0.13 0.22 -0.14 -0.04 2.98 2.88 1nrkA1 TYR 229 HD2 -0.10 0.22 -0.39 -0.04 7.15 6.83 1nrkA1 TYR 229 HE2 -0.10 0.09 -0.18 -0.04 6.85 6.62 1nrkA1 THR 230 H -0.02 0.51 0.19 -0.55 8.28 8.40 1nrkA1 THR 230 HA -0.08 -0.09 0.34 -0.75 4.39 3.82 1nrkA1 THR 230 HB -0.01 0.15 0.00 -0.04 4.32 4.43 1nrkA1 THR 230 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.85 1nrkA1 GLY 231 H -0.07 0.06 0.18 -0.55 8.43 8.06 1nrkA1 GLY 231 HA2 -0.04 0.15 0.32 -0.51 4.01 3.93 1nrkA1 GLY 231 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1nrkA1 GLN 232 H -0.31 0.36 -0.15 -0.55 8.47 7.82 1nrkA1 GLN 232 HA -0.44 0.09 0.23 -0.75 4.36 3.48 1nrkA1 GLN 232 HB2 -2.33 0.03 0.04 -0.04 2.15 -0.14 1nrkA1 GLN 232 HB3 -0.60 -0.06 0.12 -0.04 2.02 1.44 1nrkA1 GLN 232 HG2 -0.27 -0.05 -0.35 -0.04 2.40 1.69 1nrkA1 GLN 232 HG3 -0.47 0.01 0.00 -0.04 2.39 1.89 1nrkA1 GLN 232 HE21 -0.07 0.51 -0.18 -0.04 6.97 7.18 1nrkA1 GLN 232 HE22 -0.05 -0.04 -0.09 -0.04 7.69 7.47 1nrkA1 GLU 233 H -0.14 0.03 -0.21 -0.55 8.60 7.73 1nrkA1 GLU 233 HA -0.06 0.07 0.31 -0.75 4.29 3.86 1nrkA1 GLU 233 HB2 -0.07 0.01 0.08 -0.04 2.09 2.06 1nrkA1 GLU 233 HB3 -0.04 0.02 0.08 -0.04 1.99 2.02 1nrkA1 GLU 233 HG2 -0.05 0.00 0.05 -0.04 2.34 2.30 1nrkA1 GLU 233 HG3 -0.08 0.01 0.01 -0.04 2.34 2.24 1nrkA1 VAL 235 HA 0.12 -0.13 0.37 -0.75 4.13 3.73 1nrkA1 VAL 235 HB 0.20 0.06 0.05 -0.04 2.12 2.40 1nrkA1 VAL 235 HG13 0.18 -0.04 -0.16 -0.04 0.97 0.91 1nrkA1 VAL 235 HG23 0.15 0.06 0.07 -0.04 0.95 1.18 1nrkA1 ALA 236 H 0.10 0.84 -0.34 -0.55 8.40 8.46 1nrkA1 ALA 236 HA 0.31 -0.05 0.50 -0.75 4.34 4.35 1nrkA1 ALA 236 HB3 0.08 0.01 0.13 -0.04 1.41 1.59 1nrkA1 ARG 237 H 0.05 1.16 0.39 -0.55 8.46 9.51 1nrkA1 ARG 237 HA 0.08 -0.04 0.46 -0.75 4.34 4.09 1nrkA1 ARG 237 HB2 0.03 0.25 0.10 -0.04 1.90 2.24 1nrkA1 ARG 237 HB3 0.04 -0.04 -0.09 -0.04 1.80 1.68 1nrkA1 ARG 237 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.57 1nrkA1 ARG 237 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 1nrkA1 ARG 237 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 1nrkA1 ARG 237 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1nrkA1 ALA 238 H 0.08 0.24 -0.28 -0.55 8.40 7.89 1nrkA1 ALA 238 HA 0.04 0.02 0.21 -0.75 4.34 3.85 1nrkA1 ALA 238 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1nrkA1 LYS 239 H 0.08 0.39 -0.35 -0.55 8.42 7.99 1nrkA1 LYS 239 HA -0.05 0.04 0.53 -0.75 4.32 4.08 1nrkA1 LYS 239 HB2 -0.35 -0.08 0.08 -0.04 1.87 1.48 1nrkA1 LYS 239 HB3 -0.15 0.14 0.23 -0.04 1.79 1.97 1nrkA1 LYS 239 HG2 -0.21 0.00 -0.15 -0.04 1.46 1.06 1nrkA1 LYS 239 HG3 -0.23 -0.02 -0.12 -0.04 1.46 1.06 1nrkA1 LYS 239 HD2 -1.55 -0.03 -0.01 -0.04 1.69 0.06 1nrkA1 LYS 239 HD3 -1.19 -0.02 -0.01 -0.04 1.68 0.41 1nrkA1 LYS 239 HE2 -0.23 0.01 -0.05 -0.04 2.99 2.68 1nrkA1 LYS 239 HE3 -0.30 -0.00 -0.02 -0.04 2.99 2.63 1nrkA1 PHE 240 H 0.13 0.54 0.06 -0.55 8.34 8.52 1nrkA1 PHE 240 HA -0.07 0.05 0.42 -0.75 4.62 4.26 1nrkA1 PHE 240 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.12 1nrkA1 PHE 240 HB3 -0.03 0.05 0.09 -0.04 3.06 3.12 1nrkA1 PHE 240 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1nrkA1 PHE 240 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 1nrkA1 PHE 240 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1nrkA1 ARG 241 H 0.08 0.92 0.05 -0.55 8.46 8.95 1nrkA1 ARG 241 HA -0.03 -0.06 0.41 -0.75 4.34 3.91 1nrkA1 ARG 241 HB2 0.03 0.15 -0.03 -0.04 1.90 2.01 1nrkA1 ARG 241 HB3 -0.00 0.14 -0.13 -0.04 1.80 1.77 1nrkA1 ARG 241 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 1nrkA1 ARG 241 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1nrkA1 ARG 241 HD2 -0.01 -0.05 0.08 -0.04 3.22 3.20 1nrkA1 ARG 241 HD3 -0.03 0.06 0.25 -0.04 3.22 3.45 1nrkA1 GLY 242 H -0.09 0.28 -0.98 -0.55 8.43 7.09 1nrkA1 GLY 242 HA2 -0.11 0.05 0.30 -0.51 4.01 3.74 1nrkA1 GLY 242 HA3 -0.14 0.04 0.50 -0.51 4.01 3.89 1nrkA1 ALA 243 H -0.05 0.49 -0.46 -0.55 8.40 7.83 1nrkA1 ALA 243 HA -0.02 -0.02 0.37 -0.75 4.34 3.93 1nrkA1 ALA 243 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 1nrkA1 ASN 244 H -0.00 0.13 0.21 -0.55 8.53 8.32 1nrkA1 ASN 244 HA 0.01 0.08 0.64 -0.75 4.76 4.73 1nrkA1 ASN 244 HB2 0.01 -0.04 0.18 -0.04 2.88 2.98 1nrkA1 ASN 244 HB3 -0.00 0.01 0.04 -0.04 2.79 2.79 1nrkA1 ASN 244 HD21 -0.03 -0.02 0.09 -0.04 7.03 7.03 1nrkA1 ASN 244 HD22 -0.01 -0.07 0.09 -0.04 7.74 7.71 1nrkA1 LYS 245 H 0.03 0.22 0.12 -0.55 8.42 8.24 1nrkA1 LYS 245 HA 0.05 0.01 0.34 -0.75 4.32 3.98 1nrkA1 LYS 245 HB2 0.07 0.02 0.11 -0.04 1.87 2.03 1nrkA1 LYS 245 HB3 0.05 0.03 0.13 -0.04 1.79 1.97 1nrkA1 LYS 245 HG2 0.04 0.09 0.07 -0.04 1.46 1.61 1nrkA1 LYS 245 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 1nrkA1 LYS 245 HD2 0.07 -0.02 0.01 -0.04 1.69 1.70 1nrkA1 LYS 245 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 1nrkA1 LYS 245 HE2 0.11 0.04 0.03 -0.04 2.99 3.13 1nrkA1 LYS 245 HE3 0.08 0.06 0.05 -0.04 2.99 3.14 1nrkA1 ARG 246 H 0.05 0.04 -0.02 -0.55 8.46 7.98 1nrkA1 ARG 246 HA 0.11 0.01 0.87 -0.75 4.34 4.58 1nrkA1 ARG 246 HB2 0.08 0.02 0.14 -0.04 1.90 2.10 1nrkA1 ARG 246 HB3 0.14 0.20 -0.02 -0.04 1.80 2.08 1nrkA1 ARG 246 HG2 0.11 0.07 -0.25 -0.04 1.67 1.56 1nrkA1 ARG 246 HG3 0.10 -0.17 -0.00 -0.04 1.67 1.55 1nrkA1 ARG 246 HD2 0.21 -0.07 0.00 -0.04 3.22 3.33 1nrkA1 ARG 246 HD3 0.18 0.05 -0.04 -0.04 3.22 3.38 1nrkA1 ALA 247 H 0.06 0.27 0.19 -0.55 8.40 8.37 1nrkA1 ALA 247 HA -0.14 0.04 0.29 -0.75 4.34 3.77 1nrkA1 ALA 247 HB3 -0.36 0.05 -0.09 -0.04 1.41 0.97 1nrkA1 LEU 248 H -0.35 0.15 0.08 -0.55 8.37 7.70 1nrkA1 LEU 248 HA -0.13 0.25 0.91 -0.75 4.35 4.63 1nrkA1 LEU 248 HB2 -0.15 -0.05 0.03 -0.04 1.64 1.43 1nrkA1 LEU 248 HB3 -0.17 -0.08 -0.03 -0.04 1.64 1.32 1nrkA1 LEU 248 HG -0.05 0.22 -0.04 -0.04 1.64 1.73 1nrkA1 LEU 248 HD13 -0.07 -0.02 -0.30 -0.04 0.93 0.50 1nrkA1 LEU 248 HD23 -0.03 -0.04 -0.14 -0.04 0.89 0.64 1nrkA1 TRP 249 H 0.07 1.14 0.55 -0.55 7.97 9.19 1nrkA1 TRP 249 HA -0.10 0.19 1.00 -0.75 4.62 4.95 1nrkA1 TRP 249 HB2 -0.15 -0.09 -0.04 -0.04 3.23 2.90 1nrkA1 TRP 249 HB3 -0.15 0.01 -0.14 -0.04 3.23 2.91 1nrkA1 TRP 249 HD1 -0.10 -0.08 -0.24 -0.04 7.22 6.75 1nrkA1 TRP 249 HE1 -0.04 0.17 -0.30 -0.04 10.20 9.99 1nrkA1 TRP 249 HE3 -0.08 -0.02 -0.04 -0.04 7.59 7.41 1nrkA1 TRP 249 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.33 1nrkA1 TRP 249 HZ3 -0.04 -0.05 -0.08 -0.04 7.13 6.92 1nrkA1 TRP 249 HH2 -0.01 0.00 -0.07 -0.04 7.19 7.07 1nrkA1 LEU 250 H 0.17 0.23 0.17 -0.55 8.37 8.40 1nrkA1 LEU 250 HA 0.03 0.25 1.06 -0.75 4.35 4.94 1nrkA1 LEU 250 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 1nrkA1 LEU 250 HB3 0.02 0.22 0.17 -0.04 1.64 2.01 1nrkA1 LEU 250 HG -0.01 -0.16 -0.16 -0.04 1.64 1.27 1nrkA1 LEU 250 HD13 0.01 0.04 -0.13 -0.04 0.93 0.80 1nrkA1 LEU 250 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 1nrkA1 LEU 251 H -0.01 0.84 0.33 -0.55 8.37 8.99 1nrkA1 LEU 251 HA -0.10 0.24 1.19 -0.75 4.35 4.93 1nrkA1 LEU 251 HB2 -0.05 -0.14 0.04 -0.04 1.64 1.45 1nrkA1 LEU 251 HB3 -0.06 0.12 0.05 -0.04 1.64 1.71 1nrkA1 LEU 251 HG -0.11 -0.04 -0.22 -0.04 1.64 1.22 1nrkA1 LEU 251 HD13 -0.31 -0.03 -0.17 -0.04 0.93 0.38 1nrkA1 LEU 251 HD23 -0.25 0.05 -0.35 -0.04 0.89 0.30 1nrkA1 ALA 252 H -0.32 0.28 0.10 -0.55 8.40 7.91 1nrkA1 ALA 252 HA -0.04 0.26 0.93 -0.75 4.34 4.73 1nrkA1 ALA 252 HB3 -0.15 -0.03 0.02 -0.04 1.41 1.22 1nrkA1 GLY 253 H 0.05 0.17 0.22 -0.55 8.43 8.32 1nrkA1 GLY 253 HA2 0.15 -0.08 0.38 -0.51 4.01 3.95 1nrkA1 GLY 253 HA3 0.15 0.39 0.94 -0.51 4.01 4.97 1nrkA1 SER 254 H 0.06 0.07 0.13 -0.55 8.46 8.18 1nrkA1 SER 254 HA 0.04 0.18 0.43 -0.75 4.49 4.39 1nrkA1 SER 254 HB2 0.03 -0.04 -0.07 -0.04 3.95 3.84 1nrkA1 SER 254 HB3 0.03 0.10 0.04 -0.04 3.93 4.05 1nrkA1 ALA 255 H 0.03 0.47 0.19 -0.55 8.40 8.54 1nrkA1 ALA 255 HA 0.03 -0.06 0.23 -0.75 4.34 3.78 1nrkA1 ALA 255 HB3 0.03 0.07 -0.09 -0.04 1.41 1.38 1nrkA1 SER 256 H 0.02 0.05 0.07 -0.55 8.46 8.05 1nrkA1 SER 256 HA 0.02 0.15 0.53 -0.75 4.49 4.43 1nrkA1 SER 256 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 1nrkA1 SER 256 HB3 0.02 0.01 0.03 -0.04 3.93 3.94 1nrkA1 ARG 257 H 0.02 0.02 0.06 -0.55 8.46 8.00 1nrkA1 ARG 257 HA 0.02 0.17 0.77 -0.75 4.34 4.54 1nrkA1 ARG 257 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1nrkA1 ARG 257 HB3 0.02 0.03 -0.18 -0.04 1.80 1.63 1nrkA1 ARG 257 HG2 0.01 0.02 -0.06 -0.04 1.67 1.61 1nrkA1 ARG 257 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1nrkA1 ARG 257 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1nrkA1 ARG 257 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 1nrkA1 LEU 258 H 0.02 0.12 0.05 -0.55 8.37 8.01 1nrkA1 LEU 258 HA 0.02 0.12 0.42 -0.75 4.35 4.16 1nrkA1 LEU 258 HB2 0.02 -0.01 0.04 -0.04 1.64 1.66 1nrkA1 LEU 258 HB3 0.02 -0.06 0.04 -0.04 1.64 1.61 1nrkA1 LEU 258 HG 0.02 0.28 -0.20 -0.04 1.64 1.69 1nrkA1 LEU 258 HD13 0.03 0.02 -0.20 -0.04 0.93 0.74 1nrkA1 LEU 258 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1nrkA1 PRO 259 HA 0.02 -0.03 0.39 -0.51 4.44 4.31 1nrkA1 PRO 259 HB2 0.02 0.03 -0.16 -0.04 2.28 2.14 1nrkA1 PRO 259 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 1nrkA1 PRO 259 HG2 0.02 0.04 -0.06 -0.04 2.03 2.00 1nrkA1 PRO 259 HG3 0.03 0.01 -0.02 -0.04 2.03 2.00 1nrkA1 PRO 259 HD2 0.02 0.03 0.06 -0.04 3.68 3.75 1nrkA1 PRO 259 HD3 0.02 0.28 0.16 -0.04 3.65 4.07 1nrkA1 GLU 260 H 0.02 0.05 0.06 -0.55 8.60 8.19 1nrkA1 GLU 260 HA 0.02 0.16 0.72 -0.75 4.29 4.43 1nrkA1 GLU 260 HB2 0.02 -0.04 -0.00 -0.04 2.09 2.03 1nrkA1 GLU 260 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 1nrkA1 GLU 260 HG2 0.01 0.09 -0.15 -0.04 2.34 2.26 1nrkA1 GLU 260 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.27 1nrkA1 ALA 261 H 0.02 0.06 0.09 -0.55 8.40 8.02 1nrkA1 ALA 261 HA 0.04 0.28 0.50 -0.75 4.34 4.40 1nrkA1 ALA 261 HB3 0.03 -0.03 0.15 -0.04 1.41 1.52 1nrkA1 GLY 262 H 0.06 0.75 0.40 -0.55 8.43 9.10 1nrkA1 GLY 262 HA2 0.08 -0.07 0.38 -0.51 4.01 3.89 1nrkA1 GLY 262 HA3 0.05 0.12 0.52 -0.51 4.01 4.19 1nrkA1 GLU 263 H 0.05 0.06 0.25 -0.55 8.60 8.42 1nrkA1 GLU 263 HA 0.03 0.15 0.78 -0.75 4.29 4.49 1nrkA1 GLU 263 HB2 0.03 0.07 -0.28 -0.04 2.09 1.88 1nrkA1 GLU 263 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1nrkA1 GLU 263 HG2 0.02 0.11 0.02 -0.04 2.34 2.45 1nrkA1 GLU 263 HG3 0.02 -0.07 -0.03 -0.04 2.34 2.22 1nrkA1 ASP 264 H 0.03 0.09 0.15 -0.55 8.40 8.12 1nrkA1 ASP 264 HA 0.04 0.38 0.38 -0.75 4.63 4.68 1nrkA1 ASP 264 HB2 0.02 -0.10 0.09 -0.04 2.71 2.68 1nrkA1 ASP 264 HB3 0.03 0.13 0.05 -0.04 2.70 2.87 1nrkA1 LEU 265 H 0.05 0.26 0.04 -0.55 8.37 8.17 1nrkA1 LEU 265 HA 0.06 0.14 0.71 -0.75 4.35 4.50 1nrkA1 LEU 265 HB2 0.03 -0.24 0.06 -0.04 1.64 1.45 1nrkA1 LEU 265 HB3 0.09 0.04 -0.01 -0.04 1.64 1.72 1nrkA1 LEU 265 HG -0.04 0.04 -0.20 -0.04 1.64 1.40 1nrkA1 LEU 265 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 1nrkA1 LEU 265 HD23 0.03 -0.01 -0.45 -0.04 0.89 0.42 1nrkA1 GLU 266 H 0.16 -0.00 0.08 -0.55 8.60 8.29 1nrkA1 GLU 266 HA 0.09 0.17 0.96 -0.75 4.29 4.75 1nrkA1 GLU 266 HB2 0.06 -0.01 0.10 -0.04 2.09 2.19 1nrkA1 GLU 266 HB3 0.04 0.08 -0.02 -0.04 1.99 2.04 1nrkA1 GLU 266 HG2 0.05 -0.11 -0.47 -0.04 2.34 1.78 1nrkA1 GLU 266 HG3 0.03 0.15 -0.08 -0.04 2.34 2.40 1nrkA1 LEU 267 H 0.09 0.89 0.33 -0.55 8.37 9.13 1nrkA1 LEU 267 HA -0.28 0.30 0.86 -0.75 4.35 4.47 1nrkA1 LEU 267 HB2 0.13 -0.09 -0.01 -0.04 1.64 1.64 1nrkA1 LEU 267 HB3 0.05 0.07 -0.25 -0.04 1.64 1.48 1nrkA1 LEU 267 HG 0.06 -0.00 -0.01 -0.04 1.64 1.65 1nrkA1 LEU 267 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1nrkA1 LEU 267 HD23 -0.60 -0.40 0.24 -0.04 0.89 0.09 1nrkA1 LYS 268 H -0.26 0.08 0.17 -0.55 8.42 7.86 1nrkA1 LYS 268 HA -0.07 0.21 0.64 -0.75 4.32 4.34 1nrkA1 LYS 268 HB2 -0.23 -0.13 0.18 -0.04 1.87 1.64 1nrkA1 LYS 268 HB3 -0.11 0.04 -0.06 -0.04 1.79 1.61 1nrkA1 LYS 268 HG2 -0.09 0.06 -0.10 -0.04 1.46 1.30 1nrkA1 LYS 268 HG3 -0.14 -0.03 -0.06 -0.04 1.46 1.18 1nrkA1 LYS 268 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.52 1nrkA1 LYS 268 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.58 1nrkA1 LYS 268 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.92 1nrkA1 LYS 268 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 1nrkA1 GLY 270 HA2 -0.04 -0.06 0.34 -0.51 4.01 3.74 1nrkA1 GLY 270 HA3 -0.05 -0.02 0.13 -0.51 4.01 3.56 1nrkA1 GLU 271 H -0.07 0.19 0.40 -0.55 8.60 8.58 1nrkA1 GLU 271 HA -0.06 0.07 0.30 -0.75 4.29 3.84 1nrkA1 GLU 271 HB2 -0.08 -0.01 0.03 -0.04 2.09 1.99 1nrkA1 GLU 271 HB3 -0.08 -0.06 0.22 -0.04 1.99 2.02 1nrkA1 GLU 271 HG2 -0.05 -0.07 0.09 -0.04 2.34 2.27 1nrkA1 GLU 271 HG3 -0.05 0.44 0.02 -0.04 2.34 2.71 1nrkA1 ASN 272 H -0.06 0.38 -0.10 -0.55 8.53 8.20 1nrkA1 ASN 272 HA -0.22 0.12 0.88 -0.75 4.76 4.79 1nrkA1 ASN 272 HB2 -0.04 0.06 -0.03 -0.04 2.88 2.83 1nrkA1 ASN 272 HB3 -0.11 -0.04 0.08 -0.04 2.79 2.68 1nrkA1 ASN 272 HD21 -0.10 -0.14 0.16 -0.04 7.03 6.91 1nrkA1 ASN 272 HD22 -0.09 0.83 0.39 -0.04 7.74 8.82 1nrkA1 TRP 273 H -0.03 0.07 0.08 -0.55 7.97 7.53 1nrkA1 TRP 273 HA -0.01 0.05 0.24 -0.75 4.62 4.14 1nrkA1 TRP 273 HB2 0.00 0.05 0.05 -0.04 3.23 3.29 1nrkA1 TRP 273 HB3 0.00 -0.35 0.14 -0.04 3.23 2.98 1nrkA1 TRP 273 HD1 0.01 0.06 0.01 -0.04 7.22 7.26 1nrkA1 TRP 273 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 1nrkA1 TRP 273 HE3 -0.01 0.06 -0.08 -0.04 7.59 7.52 1nrkA1 TRP 273 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 1nrkA1 TRP 273 HZ3 -0.00 0.00 -0.07 -0.04 7.13 7.02 1nrkA1 TRP 273 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 1nrkA1 ARG 274 H 0.21 0.06 0.02 -0.55 8.46 8.19 1nrkA1 ARG 274 HA 0.08 0.34 0.86 -0.75 4.34 4.87 1nrkA1 ARG 274 HB2 0.05 0.04 -0.05 -0.04 1.90 1.90 1nrkA1 ARG 274 HB3 -0.04 -0.14 0.23 -0.04 1.80 1.81 1nrkA1 ARG 274 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1nrkA1 ARG 274 HG3 0.02 0.03 -0.09 -0.04 1.67 1.59 1nrkA1 ARG 274 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1nrkA1 ARG 274 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1nrkA1 ARG 275 H -0.03 0.10 0.17 -0.55 8.46 8.15 1nrkA1 ARG 275 HA 0.04 0.21 0.78 -0.75 4.34 4.61 1nrkA1 ARG 275 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 1nrkA1 ARG 275 HB3 -0.04 -0.08 0.24 -0.04 1.80 1.88 1nrkA1 ARG 275 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1nrkA1 ARG 275 HG3 0.01 0.05 -0.10 -0.04 1.67 1.59 1nrkA1 ARG 275 HD2 -0.04 -0.04 0.07 -0.04 3.22 3.16 1nrkA1 ARG 275 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1nrkA1 THR 276 H 0.09 0.30 0.14 -0.55 8.28 8.26 1nrkA1 THR 276 HA 0.08 0.21 0.94 -0.75 4.39 4.87 1nrkA1 THR 276 HB 0.14 -0.19 0.07 -0.04 4.32 4.30 1nrkA1 THR 276 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 1nrkA1 GLY 277 H 0.06 -0.06 0.07 -0.55 8.43 7.96 1nrkA1 GLY 277 HA2 0.08 0.22 0.16 -0.51 4.01 3.95 1nrkA1 GLY 277 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 1nrkA1 THR 278 H 0.09 0.56 0.29 -0.55 8.28 8.67 1nrkA1 THR 278 HA 0.09 0.20 0.55 -0.75 4.39 4.47 1nrkA1 THR 278 HB 0.35 -0.04 0.01 -0.04 4.32 4.59 1nrkA1 THR 278 HG23 0.14 -0.02 0.03 -0.04 1.22 1.33 1nrkA1 VAL 279 H 0.08 -0.02 0.24 -0.55 8.24 7.99 1nrkA1 VAL 279 HA 0.03 0.19 0.92 -0.75 4.13 4.51 1nrkA1 VAL 279 HB 0.04 -0.16 0.25 -0.04 2.12 2.21 1nrkA1 VAL 279 HG13 0.03 -0.05 -0.32 -0.04 0.97 0.59 1nrkA1 VAL 279 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 1nrkA1 LEU 280 H 0.03 0.52 0.42 -0.55 8.37 8.79 1nrkA1 LEU 280 HA 0.06 0.02 0.75 -0.75 4.35 4.43 1nrkA1 LEU 280 HB2 0.02 0.05 0.07 -0.04 1.64 1.73 1nrkA1 LEU 280 HB3 0.04 0.11 0.08 -0.04 1.64 1.83 1nrkA1 LEU 280 HG -0.06 -0.05 -0.13 -0.04 1.64 1.35 1nrkA1 LEU 280 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 1nrkA1 LEU 280 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 1nrkA1 ALA 281 H 0.03 0.36 0.31 -0.55 8.40 8.56 1nrkA1 ALA 281 HA 0.03 0.14 0.70 -0.75 4.34 4.46 1nrkA1 ALA 281 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 1nrkA1 ALA 282 H 0.03 0.22 0.14 -0.55 8.40 8.25 1nrkA1 ALA 282 HA 0.03 0.32 0.84 -0.75 4.34 4.78 1nrkA1 ALA 282 HB3 0.03 0.03 -0.04 -0.04 1.41 1.38 1nrkA1 VAL 283 H 0.04 0.55 0.28 -0.55 8.24 8.56 1nrkA1 VAL 283 HA 0.04 0.12 0.72 -0.75 4.13 4.25 1nrkA1 VAL 283 HB 0.05 -0.02 -0.02 -0.04 2.12 2.10 1nrkA1 VAL 283 HG13 0.05 0.00 -0.32 -0.04 0.97 0.65 1nrkA1 VAL 283 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 1nrkA1 LYS 284 H 0.04 0.13 0.07 -0.55 8.42 8.10 1nrkA1 LYS 284 HA 0.03 0.16 0.87 -0.75 4.32 4.63 1nrkA1 LYS 284 HB2 0.03 -0.09 0.17 -0.04 1.87 1.94 1nrkA1 LYS 284 HB3 0.03 0.16 0.01 -0.04 1.79 1.94 1nrkA1 LYS 284 HG2 0.03 0.12 -0.10 -0.04 1.46 1.46 1nrkA1 LYS 284 HG3 0.03 -0.12 -0.06 -0.04 1.46 1.27 1nrkA1 LYS 284 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 1nrkA1 LYS 284 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 1nrkA1 LYS 284 HE2 0.02 -0.10 -0.08 -0.04 2.99 2.80 1nrkA1 LYS 284 HE3 0.02 -0.05 0.00 -0.04 2.99 2.93 1nrkA1 LEU 285 H 0.03 0.33 0.02 -0.55 8.37 8.21 1nrkA1 LEU 285 HA 0.03 0.27 0.59 -0.75 4.35 4.48 1nrkA1 LEU 285 HB2 0.03 -0.13 -0.11 -0.04 1.64 1.39 1nrkA1 LEU 285 HB3 0.03 -0.13 0.08 -0.04 1.64 1.58 1nrkA1 LEU 285 HG 0.03 0.05 -0.26 -0.04 1.64 1.41 1nrkA1 LEU 285 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1nrkA1 LEU 285 HD23 0.03 0.01 -0.33 -0.04 0.89 0.56 1nrkA1 GLU 286 H 0.03 0.19 0.11 -0.55 8.60 8.38 1nrkA1 GLU 286 HA 0.02 0.11 0.35 -0.75 4.29 4.02 1nrkA1 GLU 286 HB2 0.02 -0.14 0.18 -0.04 2.09 2.10 1nrkA1 GLU 286 HB3 0.02 0.04 -0.06 -0.04 1.99 1.95 1nrkA1 GLU 286 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 1nrkA1 GLU 286 HG3 0.02 0.09 -0.07 -0.04 2.34 2.34 1nrkA1 ASP 287 H 0.02 0.06 -0.02 -0.55 8.40 7.92 1nrkA1 ASP 287 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1nrkA1 ASP 287 HB2 0.03 -0.55 0.08 -0.04 2.71 2.23 1nrkA1 ASP 287 HB3 0.03 0.08 0.02 -0.04 2.70 2.79 1nrkA1 GLY 288 H 0.02 0.21 -0.48 -0.55 8.43 7.63 1nrkA1 GLY 288 HA2 0.02 0.11 0.40 -0.51 4.01 4.02 1nrkA1 GLY 288 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1nrkA1 GLN 289 H 0.03 -0.12 -0.03 -0.55 8.47 7.79 1nrkA1 GLN 289 HA 0.04 0.10 0.43 -0.75 4.36 4.18 1nrkA1 GLN 289 HB2 0.03 -0.10 -0.06 -0.04 2.15 1.99 1nrkA1 GLN 289 HB3 0.04 0.15 0.00 -0.04 2.02 2.17 1nrkA1 GLN 289 HG2 0.03 -0.11 -0.05 -0.04 2.40 2.24 1nrkA1 GLN 289 HG3 0.04 0.03 -0.03 -0.04 2.39 2.40 1nrkA1 GLN 289 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 1nrkA1 GLN 289 HE22 0.03 -0.04 -0.35 -0.04 7.69 7.29 1nrkA1 VAL 290 H 0.04 0.69 0.15 -0.55 8.24 8.57 1nrkA1 VAL 290 HA 0.03 0.19 0.93 -0.75 4.13 4.52 1nrkA1 VAL 290 HB 0.02 -0.00 -0.24 -0.04 2.12 1.86 1nrkA1 VAL 290 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.68 1nrkA1 VAL 290 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 1nrkA1 VAL 291 H 0.03 0.53 0.27 -0.55 8.24 8.52 1nrkA1 VAL 291 HA 0.00 0.24 0.80 -0.75 4.13 4.42 1nrkA1 VAL 291 HB 0.02 -0.06 0.10 -0.04 2.12 2.15 1nrkA1 VAL 291 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1nrkA1 VAL 291 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 1nrkA1 VAL 292 H -0.01 1.29 0.38 -0.55 8.24 9.36 1nrkA1 VAL 292 HA 0.02 0.25 1.24 -0.75 4.13 4.88 1nrkA1 VAL 292 HB -0.01 -0.05 -0.02 -0.04 2.12 1.99 1nrkA1 VAL 292 HG13 0.01 0.00 -0.06 -0.04 0.97 0.89 1nrkA1 VAL 292 HG23 0.01 0.00 -0.26 -0.04 0.95 0.67 1nrkA1 GLN 293 H 0.03 0.76 0.40 -0.55 8.47 9.11 1nrkA1 GLN 293 HA 0.03 0.42 1.08 -0.75 4.36 5.13 1nrkA1 GLN 293 HB2 0.04 0.06 0.05 -0.04 2.15 2.26 1nrkA1 GLN 293 HB3 0.04 -0.12 0.26 -0.04 2.02 2.17 1nrkA1 GLN 293 HG2 0.02 -0.18 -0.09 -0.04 2.40 2.11 1nrkA1 GLN 293 HG3 0.01 0.14 -0.06 -0.04 2.39 2.44 1nrkA1 GLN 293 HE21 0.10 0.18 -0.50 -0.04 6.97 6.71 1nrkA1 GLN 293 HE22 0.05 0.07 -0.16 -0.04 7.69 7.61 1nrkA1 VAL 294 H 0.05 0.87 0.45 -0.55 8.24 9.06 1nrkA1 VAL 294 HA 0.01 -0.01 1.15 -0.75 4.13 4.53 1nrkA1 VAL 294 HB -0.01 0.08 0.13 -0.04 2.12 2.28 1nrkA1 VAL 294 HG13 -0.03 -0.05 -0.23 -0.04 0.97 0.63 1nrkA1 VAL 294 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 1nrkA1 VAL 295 H 0.00 0.51 0.29 -0.55 8.24 8.48 1nrkA1 VAL 295 HA 0.01 0.66 1.06 -0.75 4.13 5.10 1nrkA1 VAL 295 HB -0.24 -0.11 0.11 -0.04 2.12 1.84 1nrkA1 VAL 295 HG13 -0.22 0.02 0.07 -0.04 0.97 0.80 1nrkA1 VAL 295 HG23 -0.63 0.01 -0.13 -0.04 0.95 0.16 1nrkA1 ASN 297 HA 0.18 -0.01 0.36 -0.75 4.76 4.54 1nrkA1 ASN 297 HB2 0.12 0.18 0.06 -0.04 2.88 3.21 1nrkA1 ASN 297 HB3 0.13 -0.04 0.10 -0.04 2.79 2.94 1nrkA1 ASN 297 HD21 0.12 0.00 0.04 -0.04 7.03 7.15 1nrkA1 ASN 297 HD22 0.13 -0.04 0.21 -0.04 7.74 8.00 1nrkA1 ASN 298 H 0.17 0.34 0.14 -0.55 8.53 8.63 1nrkA1 ASN 298 HA 0.35 0.05 0.36 -0.75 4.76 4.77 1nrkA1 ASN 298 HB2 0.08 -0.05 0.02 -0.04 2.88 2.90 1nrkA1 ASN 298 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 1nrkA1 ASN 298 HD21 0.03 0.34 0.14 -0.04 7.03 7.50 1nrkA1 ASN 298 HD22 0.03 -0.13 0.02 -0.04 7.74 7.62 1nrkA1 ASP 299 H 0.19 -0.02 -0.83 -0.55 8.40 7.19 1nrkA1 ASP 299 HA 0.12 0.19 0.60 -0.75 4.63 4.79 1nrkA1 ASP 299 HB2 0.08 -0.01 0.02 -0.04 2.71 2.76 1nrkA1 ASP 299 HB3 0.04 0.00 0.03 -0.04 2.70 2.74 1nrkA1 GLU 301 HA 0.03 0.04 0.27 -0.75 4.29 3.87 1nrkA1 GLU 301 HB2 -0.00 0.01 -0.09 -0.04 2.09 1.97 1nrkA1 GLU 301 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1nrkA1 GLU 301 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1nrkA1 GLU 301 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1nrkA1 PRO 302 HA 0.05 0.09 0.31 -0.51 4.44 4.38 1nrkA1 PRO 302 HB2 0.03 0.00 0.19 -0.04 2.28 2.46 1nrkA1 PRO 302 HB3 0.05 0.04 0.17 -0.04 2.02 2.23 1nrkA1 PRO 302 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 1nrkA1 PRO 302 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 1nrkA1 PRO 302 HD2 0.03 0.08 0.15 -0.04 3.68 3.91 1nrkA1 PRO 302 HD3 0.07 0.15 0.15 -0.04 3.65 3.97 1nrkA1 ASP 303 H -0.01 1.90 0.85 -0.55 8.40 10.59 1nrkA1 ASP 303 HA -0.02 0.09 0.76 -0.75 4.63 4.71 1nrkA1 ASP 303 HB2 -0.03 0.01 -0.13 -0.04 2.71 2.51 1nrkA1 ASP 303 HB3 -0.06 -0.02 -0.14 -0.04 2.70 2.43 1nrkA1 SER 304 H -0.04 0.41 0.34 -0.55 8.46 8.62 1nrkA1 SER 304 HA -0.20 0.00 0.11 -0.75 4.49 3.65 1nrkA1 SER 304 HB2 -0.37 0.00 -0.02 -0.04 3.95 3.52 1nrkA1 SER 304 HB3 -0.36 -0.07 0.15 -0.04 3.93 3.61 1nrkA1 ILE 305 H -0.50 0.11 0.26 -0.55 8.25 7.56 1nrkA1 ILE 305 HA -0.11 0.44 1.03 -0.75 4.18 4.78 1nrkA1 ILE 305 HB -0.17 -0.08 0.07 -0.04 1.89 1.67 1nrkA1 ILE 305 HG12 -0.12 -0.02 -0.15 -0.04 1.49 1.16 1nrkA1 ILE 305 HG13 -0.07 -0.08 -0.04 -0.04 1.21 0.98 1nrkA1 ILE 305 HG23 -0.03 0.01 0.01 -0.04 0.93 0.87 1nrkA1 ILE 305 HD13 -0.01 0.09 -0.13 -0.04 0.88 0.79 1nrkA1 PHE 306 H 0.13 0.51 0.39 -0.55 8.34 8.81 1nrkA1 PHE 306 HA -0.01 0.77 1.05 -0.75 4.62 5.67 1nrkA1 PHE 306 HB2 -0.03 -0.05 -0.06 -0.04 3.15 2.97 1nrkA1 PHE 306 HB3 -0.02 -0.27 0.08 -0.04 3.06 2.81 1nrkA1 PHE 306 HD2 -0.05 0.01 -0.31 -0.04 7.28 6.89 1nrkA1 PHE 306 HE2 -0.15 0.03 -0.24 -0.04 7.38 6.98 1nrkA1 PHE 306 HZ -0.30 0.06 -0.15 -0.04 7.32 6.89 1nrkA1 ARG 307 H 0.16 -0.00 0.19 -0.55 8.46 8.25 1nrkA1 ARG 307 HA 0.09 -0.03 0.20 -0.75 4.34 3.85 1nrkA1 ARG 307 HB2 0.05 -0.22 0.17 -0.04 1.90 1.85 1nrkA1 ARG 307 HB3 0.05 0.34 0.18 -0.04 1.80 2.33 1nrkA1 ARG 307 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.56 1nrkA1 ARG 307 HG3 0.03 0.12 -0.43 -0.04 1.67 1.36 1nrkA1 ARG 307 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 1nrkA1 ARG 307 HD3 0.02 0.01 -0.15 -0.04 3.22 3.06 1nrkA1 VAL 308 H 0.05 0.12 0.03 -0.55 8.24 7.89 1nrkA1 VAL 308 HA 0.04 0.15 0.39 -0.75 4.13 3.96 1nrkA1 VAL 308 HB 0.03 -0.06 -0.06 -0.04 2.12 1.99 1nrkA1 VAL 308 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1nrkA1 VAL 308 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1nrkA1 ARG 309 H 0.03 0.44 0.19 -0.55 8.46 8.57 1nrkA1 ARG 309 HA 0.03 0.11 0.18 -0.75 4.34 3.91 1nrkA1 ARG 309 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 1nrkA1 ARG 309 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1nrkA1 ARG 309 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 1nrkA1 ARG 309 HG3 0.02 -0.06 -0.05 -0.04 1.67 1.54 1nrkA1 ARG 309 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 1nrkA1 ARG 309 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1nrkA1 ASP 310 H 0.02 -0.01 -0.27 -0.55 8.40 7.59 1nrkA1 ASP 310 HA 0.01 0.23 0.65 -0.75 4.63 4.77 1nrkA1 ASP 310 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 1nrkA1 ASP 310 HB3 0.01 -0.01 0.15 -0.04 2.70 2.82 1nrkA1 ASP 311 H 0.02 0.71 -0.41 -0.55 8.40 8.18 1nrkA1 ASP 311 HA 0.02 0.14 0.80 -0.75 4.63 4.83 1nrkA1 ASP 311 HB2 0.03 -0.02 -0.09 -0.04 2.71 2.59 1nrkA1 ASP 311 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 1nrkA1 ALA 312 H 0.02 0.03 -0.00 -0.55 8.40 7.91 1nrkA1 ALA 312 HA 0.02 0.22 0.64 -0.75 4.34 4.47 1nrkA1 ALA 312 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1nrkA1 ASN 313 H 0.03 0.25 0.10 -0.55 8.53 8.36 1nrkA1 ASN 313 HA 0.02 0.14 0.56 -0.75 4.76 4.73 1nrkA1 ASN 313 HB2 0.04 0.20 -0.16 -0.04 2.88 2.91 1nrkA1 ASN 313 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 1nrkA1 ASN 313 HD21 0.02 -0.17 -0.09 -0.04 7.03 6.75 1nrkA1 ASN 313 HD22 0.02 0.06 -0.16 -0.04 7.74 7.62 1nrkA1 THR 314 H 0.03 0.09 0.09 -0.55 8.28 7.94 1nrkA1 THR 314 HA 0.04 0.12 0.44 -0.75 4.39 4.24 1nrkA1 THR 314 HB 0.02 -0.08 0.20 -0.04 4.32 4.43 1nrkA1 THR 314 HG23 0.05 0.00 -0.01 -0.04 1.22 1.21 1nrkA1 LEU 315 H 0.09 0.58 0.50 -0.55 8.37 8.99 1nrkA1 LEU 315 HA 0.14 0.33 1.05 -0.75 4.35 5.11 1nrkA1 LEU 315 HB2 0.17 0.04 0.03 -0.04 1.64 1.83 1nrkA1 LEU 315 HB3 0.12 0.02 -0.03 -0.04 1.64 1.71 1nrkA1 LEU 315 HG 0.07 -0.00 -0.10 -0.04 1.64 1.57 1nrkA1 LEU 315 HD13 0.05 -0.06 -0.14 -0.04 0.93 0.74 1nrkA1 LEU 315 HD23 0.05 0.02 -0.21 -0.04 0.89 0.70 1nrkA1 HIS 316 H 0.21 0.29 0.14 -0.55 8.41 8.51 1nrkA1 HIS 316 HA 0.13 0.39 0.93 -0.75 4.63 5.33 1nrkA1 HIS 316 HB2 0.04 -0.00 0.16 -0.04 3.26 3.43 1nrkA1 HIS 316 HB3 0.03 0.01 -0.03 -0.04 3.20 3.16 1nrkA1 HIS 316 HD2 0.03 0.13 -0.08 -0.04 6.97 7.00 1nrkA1 HIS 316 HE1 0.03 -0.10 -0.18 -0.04 7.75 7.44 1nrkA1 ILE 317 H 0.18 0.23 0.10 -0.55 8.25 8.20 1nrkA1 ILE 317 HA -0.05 0.25 0.96 -0.75 4.18 4.59 1nrkA1 ILE 317 HB 0.08 -0.02 -0.01 -0.04 1.89 1.90 1nrkA1 ILE 317 HG12 -0.21 0.00 -0.19 -0.04 1.49 1.06 1nrkA1 ILE 317 HG13 -0.06 0.05 -0.41 -0.04 1.21 0.75 1nrkA1 ILE 317 HG23 0.12 0.01 -0.26 -0.04 0.93 0.75 1nrkA1 ILE 317 HD13 0.11 0.03 -0.20 -0.04 0.88 0.78 1nrkA1 GLU 318 H -0.04 0.76 0.35 -0.55 8.60 9.13 1nrkA1 GLU 318 HA 0.04 0.15 0.95 -0.75 4.29 4.68 1nrkA1 GLU 318 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.03 1nrkA1 GLU 318 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1nrkA1 GLU 318 HG2 -0.21 -0.12 -0.21 -0.04 2.34 1.76 1nrkA1 GLU 318 HG3 -0.06 -0.03 -0.12 -0.04 2.34 2.09 1nrkA1 PRO 319 HA 0.03 -0.00 0.38 -0.51 4.44 4.34 1nrkA1 PRO 319 HB2 -0.02 0.12 -0.07 -0.04 2.28 2.27 1nrkA1 PRO 319 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1nrkA1 PRO 319 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1nrkA1 PRO 319 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 1nrkA1 PRO 319 HD2 0.03 0.03 0.24 -0.04 3.68 3.94 1nrkA1 PRO 319 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 1nrkA1 LEU 320 H -0.14 0.06 0.22 -0.55 8.37 7.96 1nrkA1 LEU 320 HA -0.23 0.13 0.53 -0.75 4.35 4.03 1nrkA1 LEU 320 HB2 -0.47 -0.02 0.21 -0.04 1.64 1.32 1nrkA1 LEU 320 HB3 -0.98 0.00 0.09 -0.04 1.64 0.71 1nrkA1 LEU 320 HG -0.32 -0.07 0.19 -0.04 1.64 1.39 1nrkA1 LEU 320 HD13 -0.57 0.10 0.11 -0.04 0.93 0.53 1nrkA1 LEU 320 HD23 -0.23 0.01 -0.00 -0.04 0.89 0.62 1nrkA1 PRO 321 HA -0.08 0.06 0.39 -0.51 4.44 4.30 1nrkA1 PRO 321 HB2 -0.03 -0.04 0.10 -0.04 2.28 2.27 1nrkA1 PRO 321 HB3 -0.03 -0.00 0.15 -0.04 2.02 2.10 1nrkA1 PRO 321 HG2 0.07 0.09 -0.02 -0.04 2.03 2.14 1nrkA1 PRO 321 HG3 0.01 0.18 0.16 -0.04 2.03 2.33 1nrkA1 PRO 321 HD2 -0.24 0.08 0.05 -0.04 3.68 3.53 1nrkA1 PRO 321 HD3 -0.09 0.21 0.19 -0.04 3.65 3.91 1nrkA1 TYR 322 H -0.55 0.13 -0.54 -0.55 8.29 6.79 1nrkA1 TYR 322 HA -0.09 0.11 0.76 -0.75 4.56 4.59 1nrkA1 TYR 322 HB2 -0.12 0.03 0.05 -0.04 3.06 2.97 1nrkA1 TYR 322 HB3 -0.17 0.03 -0.05 -0.04 2.98 2.74 1nrkA1 TYR 322 HD2 -0.17 0.08 -0.25 -0.04 7.15 6.77 1nrkA1 TYR 322 HE2 -0.23 -0.02 0.05 -0.04 6.85 6.61 1nrkA1 SER 323 H 0.06 0.12 0.13 -0.55 8.46 8.22 1nrkA1 SER 323 HA -0.07 0.11 0.60 -0.75 4.49 4.38 1nrkA1 SER 323 HB2 -0.02 0.02 0.08 -0.04 3.95 4.00 1nrkA1 SER 323 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 1nrkA1 LEU 324 H -0.08 0.16 0.15 -0.55 8.37 8.06 1nrkA1 LEU 324 HA 0.01 0.19 0.75 -0.75 4.35 4.54 1nrkA1 LEU 324 HB2 -0.14 0.01 0.18 -0.04 1.64 1.65 1nrkA1 LEU 324 HB3 -0.09 -0.00 0.24 -0.04 1.64 1.75 1nrkA1 LEU 324 HG -0.22 0.06 0.06 -0.04 1.64 1.50 1nrkA1 LEU 324 HD13 -0.19 -0.01 0.09 -0.04 0.93 0.78 1nrkA1 LEU 324 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 1nrkA1 GLU 325 H -0.01 0.19 -0.66 -0.55 8.60 7.57 1nrkA1 GLU 325 HA -0.02 0.27 0.72 -0.75 4.29 4.51 1nrkA1 GLU 325 HB2 -0.02 -0.01 -0.19 -0.04 2.09 1.82 1nrkA1 GLU 325 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1nrkA1 GLU 325 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1nrkA1 GLU 325 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30