============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 4 1.000 89.610 35.694 8.496 -99.200 -91.000 TRP 14 1.040 93.790 34.198 6.091 -99.200 -91.000 TRP6 14 1.020 93.744 36.510 5.624 -99.200 -91.000 PHE 25 1.000 76.553 55.730 -13.321 -99.200 -91.000 HIS 42 0.900 75.505 38.523 17.039 -99.200 -91.000 PHE 45 1.000 82.716 31.966 14.391 -99.200 -91.000 HIS 53 0.900 77.226 27.918 0.829 -99.200 -91.000 HIS 59 0.900 80.084 45.166 8.528 -99.200 -91.000 PHE 75 1.000 84.550 60.262 -3.721 -99.200 -91.000 TRP 90 1.040 72.591 56.127 -2.525 -99.200 -91.000 TRP6 90 1.020 71.478 57.079 -0.677 -99.200 -91.000 TYR 99 0.840 62.076 54.249 6.281 -99.200 -91.000 HIS 100 0.900 70.218 55.543 3.695 -99.200 -91.000 HIS 102 0.900 65.684 48.391 6.014 -99.200 -91.000 TRP 110 1.040 75.536 44.742 6.289 -99.200 -91.000 TRP6 110 1.020 74.691 43.283 7.945 -99.200 -91.000 PHE 112 1.000 81.494 47.159 1.240 -99.200 -91.000 PHE 120 1.000 87.617 42.299 7.809 -99.200 -91.000 PHE 123 1.000 93.615 46.024 -5.138 -99.200 -91.000 PHE 124 1.000 87.017 48.343 0.105 -99.200 -91.000 HIS 125 0.900 81.688 47.056 -6.839 -99.200 -91.000 HIS 135 0.900 86.684 63.459 -1.825 -99.200 -91.000 PHE 156 1.000 77.425 59.684 16.805 -99.200 -91.000 HIS 157 0.900 69.245 55.319 12.583 -99.200 -91.000 TYR 209 0.840 86.412 60.534 26.342 -99.200 -91.000 TYR 210 0.840 83.210 57.997 23.578 -99.200 -91.000 TYR 218 0.840 75.476 42.326 32.041 -99.200 -91.000 TYR 267 0.840 72.802 40.789 13.188 -99.200 -91.000 PHE 268 1.000 67.545 41.967 19.690 -99.200 -91.000 TRP 281 1.040 54.564 48.138 24.548 -99.200 -91.000 TRP6 281 1.020 53.091 47.540 22.797 -99.200 -91.000 HIS 287 0.900 49.978 56.791 23.548 -99.200 -91.000 PHE 310 1.000 87.889 69.757 10.172 -99.200 -91.000 TYR 311 0.840 83.634 72.065 11.808 -99.200 -91.000 HIS 322 0.900 92.963 45.122 22.213 -99.200 -91.000 PHE 324 1.000 96.180 43.592 17.106 -99.200 -91.000 PHE 327 1.000 94.804 41.265 3.340 -99.200 -91.000 PHE 334 1.000 85.932 37.086 12.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nvbB1 MET 1 HA 0.09 -0.15 0.27 -0.75 4.52 3.98 2nvbB1 MET 1 HB2 0.16 -0.11 -0.02 -0.04 2.15 2.14 2nvbB1 MET 1 HB3 0.13 0.26 -0.15 -0.04 2.03 2.23 2nvbB1 MET 1 HG2 0.18 0.09 -0.26 -0.04 2.63 2.60 2nvbB1 MET 1 HG3 0.17 -0.12 0.08 -0.04 2.56 2.64 2nvbB1 MET 1 HE3 0.18 0.01 -0.19 -0.04 2.10 2.06 2nvbB1 LYS 2 H 0.06 0.03 0.18 -0.55 8.42 8.14 2nvbB1 LYS 2 HA 0.22 0.37 0.98 -0.75 4.32 5.14 2nvbB1 LYS 2 HB2 0.05 -0.07 0.12 -0.04 1.87 1.93 2nvbB1 LYS 2 HB3 0.35 -0.03 0.04 -0.04 1.79 2.11 2nvbB1 LYS 2 HG2 0.12 0.11 0.03 -0.04 1.46 1.68 2nvbB1 LYS 2 HG3 0.05 -0.00 -0.05 -0.04 1.46 1.42 2nvbB1 LYS 2 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 2nvbB1 LYS 2 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 2nvbB1 LYS 2 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2nvbB1 LYS 2 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.83 2nvbB1 GLY 3 H 0.50 0.37 0.25 -0.55 8.43 9.00 2nvbB1 GLY 3 HA2 0.67 0.10 0.58 -0.51 4.01 4.85 2nvbB1 GLY 3 HA3 0.34 0.07 0.35 -0.51 4.01 4.26 2nvbB1 PHE 4 H 0.09 0.46 0.25 -0.55 8.34 8.59 2nvbB1 PHE 4 HA -0.79 0.10 0.69 -0.75 4.62 3.86 2nvbB1 PHE 4 HB2 -1.26 -0.02 0.07 -0.04 3.15 1.91 2nvbB1 PHE 4 HB3 -0.50 -0.05 0.10 -0.04 3.06 2.57 2nvbB1 PHE 4 HD2 -1.71 -0.03 -0.16 -0.04 7.28 5.34 2nvbB1 PHE 4 HE2 -1.02 -0.01 -0.13 -0.04 7.38 6.18 2nvbB1 PHE 4 HZ -0.22 0.03 -0.12 -0.04 7.32 6.97 2nvbB1 ALA 5 H -0.63 0.75 0.39 -0.55 8.40 8.36 2nvbB1 ALA 5 HA -0.24 0.01 1.02 -0.75 4.34 4.37 2nvbB1 ALA 5 HB3 -0.11 -0.00 -0.54 -0.04 1.41 0.72 2nvbB1 MET 6 H -0.18 0.84 0.18 -0.55 8.47 8.77 2nvbB1 MET 6 HA -0.28 0.16 0.88 -0.75 4.52 4.53 2nvbB1 MET 6 HB2 -0.17 -0.03 0.03 -0.04 2.15 1.93 2nvbB1 MET 6 HB3 -0.13 0.01 0.11 -0.04 2.03 1.98 2nvbB1 MET 6 HG2 -0.13 -0.03 -0.34 -0.04 2.63 2.09 2nvbB1 MET 6 HG3 -0.19 0.05 -0.07 -0.04 2.56 2.32 2nvbB1 MET 6 HE3 -0.11 0.03 -0.06 -0.04 2.10 1.92 2nvbB1 LEU 7 H -0.16 0.51 0.17 -0.55 8.37 8.35 2nvbB1 LEU 7 HA -0.04 -0.03 0.55 -0.75 4.35 4.08 2nvbB1 LEU 7 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.57 2nvbB1 LEU 7 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2nvbB1 LEU 7 HG -0.14 -0.02 -0.28 -0.04 1.64 1.15 2nvbB1 LEU 7 HD13 -0.03 0.00 -0.19 -0.04 0.93 0.67 2nvbB1 LEU 7 HD23 -0.09 -0.02 -0.33 -0.04 0.89 0.41 2nvbB1 SER 8 H -0.08 0.44 0.18 -0.55 8.46 8.45 2nvbB1 SER 8 HA -0.08 0.32 0.45 -0.75 4.49 4.43 2nvbB1 SER 8 HB2 0.03 -0.07 0.23 -0.04 3.95 4.09 2nvbB1 SER 8 HB3 0.11 0.24 0.15 -0.04 3.93 4.39 2nvbB1 ILE 9 H -0.07 0.09 0.21 -0.55 8.25 7.93 2nvbB1 ILE 9 HA -0.08 0.16 0.51 -0.75 4.18 4.01 2nvbB1 ILE 9 HB -0.01 -0.05 0.10 -0.04 1.89 1.88 2nvbB1 ILE 9 HG12 -0.07 -0.13 0.19 -0.04 1.49 1.44 2nvbB1 ILE 9 HG13 -0.03 0.02 0.04 -0.04 1.21 1.20 2nvbB1 ILE 9 HG23 0.01 0.06 -0.09 -0.04 0.93 0.87 2nvbB1 ILE 9 HD13 -0.05 0.03 0.17 -0.04 0.88 0.99 2nvbB1 GLY 10 H -0.10 0.31 -0.11 -0.55 8.43 7.98 2nvbB1 GLY 10 HA2 0.26 -0.04 0.30 -0.51 4.01 4.02 2nvbB1 GLY 10 HA3 0.12 0.07 0.38 -0.51 4.01 4.07 2nvbB1 LYS 11 H -0.09 0.72 -0.37 -0.55 8.42 8.13 2nvbB1 LYS 11 HA 0.03 0.16 1.10 -0.75 4.32 4.87 2nvbB1 LYS 11 HB2 -0.03 -0.00 0.05 -0.04 1.87 1.84 2nvbB1 LYS 11 HB3 -0.02 -0.07 -0.04 -0.04 1.79 1.62 2nvbB1 LYS 11 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 2nvbB1 LYS 11 HG3 0.02 0.16 -0.29 -0.04 1.46 1.31 2nvbB1 LYS 11 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 2nvbB1 LYS 11 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2nvbB1 LYS 11 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2nvbB1 LYS 11 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2nvbB1 VAL 12 H -0.02 0.30 0.20 -0.55 8.24 8.17 2nvbB1 VAL 12 HA -0.35 0.18 1.11 -0.75 4.13 4.31 2nvbB1 VAL 12 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 2nvbB1 VAL 12 HG13 -1.06 0.03 -0.13 -0.04 0.97 -0.24 2nvbB1 VAL 12 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.44 2nvbB1 GLY 13 H -0.61 0.69 0.33 -0.55 8.43 8.29 2nvbB1 GLY 13 HA2 -0.21 0.07 0.51 -0.51 4.01 3.88 2nvbB1 GLY 13 HA3 -0.11 0.07 0.33 -0.51 4.01 3.79 2nvbB1 TRP 14 H 0.24 0.15 0.18 -0.55 7.97 8.00 2nvbB1 TRP 14 HA 0.10 0.13 0.82 -0.75 4.62 4.92 2nvbB1 TRP 14 HB2 0.09 -0.02 0.17 -0.04 3.23 3.43 2nvbB1 TRP 14 HB3 0.11 0.08 0.03 -0.04 3.23 3.41 2nvbB1 TRP 14 HD1 0.14 0.01 0.04 -0.04 7.22 7.37 2nvbB1 TRP 14 HE1 0.01 0.00 0.00 -0.04 10.20 10.17 2nvbB1 TRP 14 HE3 0.22 0.05 -0.17 -0.04 7.59 7.65 2nvbB1 TRP 14 HZ2 -0.34 0.01 0.05 -0.04 7.44 7.13 2nvbB1 TRP 14 HZ3 0.05 0.03 -0.16 -0.04 7.13 7.01 2nvbB1 TRP 14 HH2 -0.72 0.28 0.06 -0.04 7.19 6.77 2nvbB1 ILE 15 H 0.23 0.57 0.33 -0.55 8.25 8.83 2nvbB1 ILE 15 HA 0.13 0.20 0.91 -0.75 4.18 4.66 2nvbB1 ILE 15 HB 0.05 -0.02 0.13 -0.04 1.89 2.00 2nvbB1 ILE 15 HG12 0.05 0.02 -0.16 -0.04 1.49 1.36 2nvbB1 ILE 15 HG13 0.10 0.06 -0.42 -0.04 1.21 0.91 2nvbB1 ILE 15 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 2nvbB1 ILE 15 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.64 2nvbB1 GLU 16 H 0.08 0.23 0.18 -0.55 8.60 8.55 2nvbB1 GLU 16 HA 0.13 0.40 0.98 -0.75 4.29 5.04 2nvbB1 GLU 16 HB2 0.09 -0.04 -0.16 -0.04 2.09 1.93 2nvbB1 GLU 16 HB3 0.07 -0.08 0.05 -0.04 1.99 1.99 2nvbB1 GLU 16 HG2 0.05 -0.10 -0.08 -0.04 2.34 2.17 2nvbB1 GLU 16 HG3 0.06 0.09 -0.16 -0.04 2.34 2.29 2nvbB1 LYS 17 H 0.10 0.90 0.33 -0.55 8.42 9.20 2nvbB1 LYS 17 HA 0.06 0.05 0.61 -0.75 4.32 4.28 2nvbB1 LYS 17 HB2 0.10 -0.00 -0.13 -0.04 1.87 1.80 2nvbB1 LYS 17 HB3 0.07 -0.01 0.08 -0.04 1.79 1.88 2nvbB1 LYS 17 HG2 0.05 0.05 0.14 -0.04 1.46 1.65 2nvbB1 LYS 17 HG3 0.07 -0.07 -0.44 -0.04 1.46 0.98 2nvbB1 LYS 17 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.59 2nvbB1 LYS 17 HD3 0.05 -0.03 0.02 -0.04 1.68 1.69 2nvbB1 LYS 17 HE2 0.03 -0.03 0.06 -0.04 2.99 3.01 2nvbB1 LYS 17 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2nvbB1 GLU 18 H 0.05 0.06 0.10 -0.55 8.60 8.27 2nvbB1 GLU 18 HA 0.05 0.14 0.58 -0.75 4.29 4.31 2nvbB1 GLU 18 HB2 0.04 -0.04 -0.02 -0.04 2.09 2.02 2nvbB1 GLU 18 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 2nvbB1 GLU 18 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2nvbB1 GLU 18 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 2nvbB1 LYS 19 H 0.04 0.10 0.14 -0.55 8.42 8.15 2nvbB1 LYS 19 HA 0.12 0.04 0.39 -0.75 4.32 4.11 2nvbB1 LYS 19 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 2nvbB1 LYS 19 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.77 2nvbB1 LYS 19 HG2 -0.24 0.20 -0.14 -0.04 1.46 1.24 2nvbB1 LYS 19 HG3 -0.37 -0.04 -0.02 -0.04 1.46 0.99 2nvbB1 LYS 19 HD2 -0.50 -0.03 -0.01 -0.04 1.69 1.11 2nvbB1 LYS 19 HD3 -0.27 -0.03 -0.02 -0.04 1.68 1.32 2nvbB1 LYS 19 HE2 -0.52 0.03 -0.07 -0.04 2.99 2.38 2nvbB1 LYS 19 HE3 -1.88 -0.01 -0.07 -0.04 2.99 0.98 2nvbB1 PRO 20 HA 0.06 0.02 0.37 -0.51 4.44 4.38 2nvbB1 PRO 20 HB2 0.19 0.01 -0.06 -0.04 2.28 2.38 2nvbB1 PRO 20 HB3 0.12 0.03 0.07 -0.04 2.02 2.19 2nvbB1 PRO 20 HG2 0.14 -0.00 -0.23 -0.04 2.03 1.90 2nvbB1 PRO 20 HG3 0.23 -0.04 -0.18 -0.04 2.03 2.00 2nvbB1 PRO 20 HD2 0.15 -0.01 0.07 -0.04 3.68 3.85 2nvbB1 PRO 20 HD3 0.15 0.25 0.13 -0.04 3.65 4.13 2nvbB1 ALA 21 H 0.07 0.11 0.12 -0.55 8.40 8.15 2nvbB1 ALA 21 HA 0.02 0.25 0.80 -0.75 4.34 4.65 2nvbB1 ALA 21 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 2nvbB1 PRO 22 HA 0.15 0.06 0.81 -0.51 4.44 4.95 2nvbB1 PRO 22 HB2 -0.01 0.08 -0.28 -0.04 2.28 2.02 2nvbB1 PRO 22 HB3 -0.03 0.01 -0.34 -0.04 2.02 1.62 2nvbB1 PRO 22 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.96 2nvbB1 PRO 22 HG3 -0.03 0.04 -0.23 -0.04 2.03 1.77 2nvbB1 PRO 22 HD2 -0.00 0.10 0.11 -0.04 3.68 3.85 2nvbB1 PRO 22 HD3 -0.01 0.21 0.02 -0.04 3.65 3.82 2nvbB1 GLY 23 H 0.17 0.09 0.15 -0.55 8.43 8.30 2nvbB1 GLY 23 HA2 0.05 0.19 0.49 -0.51 4.01 4.23 2nvbB1 GLY 23 HA3 0.10 0.02 0.37 -0.51 4.01 3.99 2nvbB1 PRO 24 HA -0.14 -0.09 0.48 -0.51 4.44 4.18 2nvbB1 PRO 24 HB2 -0.56 0.07 0.01 -0.04 2.28 1.76 2nvbB1 PRO 24 HB3 -0.17 0.08 0.15 -0.04 2.02 2.04 2nvbB1 PRO 24 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 2nvbB1 PRO 24 HG3 -0.02 0.11 0.08 -0.04 2.03 2.17 2nvbB1 PRO 24 HD2 0.07 0.08 0.23 -0.04 3.68 4.02 2nvbB1 PRO 24 HD3 -0.00 0.20 0.23 -0.04 3.65 4.03 2nvbB1 PHE 25 H 0.12 0.05 -0.44 -0.55 8.34 7.52 2nvbB1 PHE 25 HA 0.03 0.24 0.92 -0.75 4.62 5.06 2nvbB1 PHE 25 HB2 0.05 0.00 0.05 -0.04 3.15 3.21 2nvbB1 PHE 25 HB3 0.05 -0.08 0.17 -0.04 3.06 3.16 2nvbB1 PHE 25 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.23 2nvbB1 PHE 25 HE2 0.03 0.05 -0.02 -0.04 7.38 7.40 2nvbB1 PHE 25 HZ 0.02 0.04 -0.03 -0.04 7.32 7.32 2nvbB1 ASP 26 H 0.07 0.44 -0.05 -0.55 8.40 8.31 2nvbB1 ASP 26 HA 0.02 0.10 1.01 -0.75 4.63 5.01 2nvbB1 ASP 26 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 2nvbB1 ASP 26 HB3 -0.35 0.31 0.19 -0.04 2.70 2.80 2nvbB1 ALA 27 H -0.16 0.52 0.35 -0.55 8.40 8.56 2nvbB1 ALA 27 HA -0.05 0.32 0.99 -0.75 4.34 4.85 2nvbB1 ALA 27 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.23 2nvbB1 ILE 28 H -0.06 0.61 0.37 -0.55 8.25 8.62 2nvbB1 ILE 28 HA -0.05 0.26 1.00 -0.75 4.18 4.63 2nvbB1 ILE 28 HB -0.09 -0.09 0.13 -0.04 1.89 1.79 2nvbB1 ILE 28 HG12 0.02 0.02 -0.28 -0.04 1.49 1.20 2nvbB1 ILE 28 HG13 -0.04 -0.13 -0.38 -0.04 1.21 0.62 2nvbB1 ILE 28 HG23 -0.09 0.03 -0.14 -0.04 0.93 0.69 2nvbB1 ILE 28 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 2nvbB1 VAL 29 H -0.29 0.64 0.24 -0.55 8.24 8.28 2nvbB1 VAL 29 HA -0.13 0.19 1.03 -0.75 4.13 4.47 2nvbB1 VAL 29 HB -1.03 0.04 -0.19 -0.04 2.12 0.89 2nvbB1 VAL 29 HG13 -0.09 0.01 -0.48 -0.04 0.97 0.37 2nvbB1 VAL 29 HG23 -0.02 -0.01 -0.41 -0.04 0.95 0.47 2nvbB1 ARG 30 H -0.09 0.54 0.26 -0.55 8.46 8.62 2nvbB1 ARG 30 HA -0.26 0.31 0.98 -0.75 4.34 4.62 2nvbB1 ARG 30 HB2 -0.39 0.18 0.17 -0.04 1.90 1.82 2nvbB1 ARG 30 HB3 0.08 -0.06 0.07 -0.04 1.80 1.86 2nvbB1 ARG 30 HG2 -0.01 -0.08 0.14 -0.04 1.67 1.68 2nvbB1 ARG 30 HG3 -0.06 0.04 -0.23 -0.04 1.67 1.38 2nvbB1 ARG 30 HD2 -0.08 0.04 0.01 -0.04 3.22 3.14 2nvbB1 ARG 30 HD3 0.07 0.00 0.01 -0.04 3.22 3.25 2nvbB1 PRO 31 HA 0.19 -0.02 0.46 -0.51 4.44 4.56 2nvbB1 PRO 31 HB2 0.21 -0.07 0.02 -0.04 2.28 2.40 2nvbB1 PRO 31 HB3 0.25 -0.00 -0.03 -0.04 2.02 2.20 2nvbB1 PRO 31 HG2 0.31 0.33 0.11 -0.04 2.03 2.74 2nvbB1 PRO 31 HG3 0.45 0.02 -0.00 -0.04 2.03 2.45 2nvbB1 PRO 31 HD2 -0.10 0.16 0.23 -0.04 3.68 3.92 2nvbB1 PRO 31 HD3 -0.14 0.16 0.15 -0.04 3.65 3.77 2nvbB1 LEU 32 H 0.10 0.42 0.51 -0.55 8.37 8.86 2nvbB1 LEU 32 HA 0.05 0.08 0.85 -0.75 4.35 4.57 2nvbB1 LEU 32 HB2 0.06 0.23 0.15 -0.04 1.64 2.05 2nvbB1 LEU 32 HB3 0.05 -0.10 0.06 -0.04 1.64 1.60 2nvbB1 LEU 32 HG 0.04 -0.06 0.08 -0.04 1.64 1.66 2nvbB1 LEU 32 HD13 0.05 0.02 -0.14 -0.04 0.93 0.81 2nvbB1 LEU 32 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 2nvbB1 ALA 33 H 0.09 0.46 0.41 -0.55 8.40 8.81 2nvbB1 ALA 33 HA 0.07 0.28 0.88 -0.75 4.34 4.82 2nvbB1 ALA 33 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.36 2nvbB1 VAL 34 H 0.09 0.58 0.34 -0.55 8.24 8.69 2nvbB1 VAL 34 HA 0.07 0.34 1.01 -0.75 4.13 4.80 2nvbB1 VAL 34 HB 0.36 -0.01 0.08 -0.04 2.12 2.51 2nvbB1 VAL 34 HG13 0.17 0.01 -0.22 -0.04 0.97 0.88 2nvbB1 VAL 34 HG23 0.17 -0.01 -0.14 -0.04 0.95 0.93 2nvbB1 ALA 35 H 0.10 0.43 0.34 -0.55 8.40 8.72 2nvbB1 ALA 35 HA 0.08 0.13 0.84 -0.75 4.34 4.64 2nvbB1 ALA 35 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2nvbB1 PRO 36 HA 0.38 -0.01 0.69 -0.51 4.44 4.99 2nvbB1 PRO 36 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 2nvbB1 PRO 36 HB3 0.22 0.00 0.00 -0.04 2.02 2.21 2nvbB1 PRO 36 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 2nvbB1 PRO 36 HG3 0.02 0.10 -0.29 -0.04 2.03 1.82 2nvbB1 PRO 36 HD2 0.03 0.47 0.30 -0.04 3.68 4.44 2nvbB1 PRO 36 HD3 0.05 0.05 0.04 -0.04 3.65 3.75 2nvbB1 CYS 37 H 0.12 0.12 0.24 -0.55 8.50 8.43 2nvbB1 CYS 37 HA -0.03 0.31 0.99 -0.75 4.58 5.10 2nvbB1 CYS 37 HB2 -0.15 0.13 -0.12 -0.04 2.97 2.79 2nvbB1 CYS 37 HB3 0.01 -0.08 0.09 -0.04 2.97 2.94 2nvbB1 THR 38 H -0.06 0.24 0.21 -0.55 8.28 8.12 2nvbB1 THR 38 HA -0.14 0.19 0.48 -0.75 4.39 4.16 2nvbB1 THR 38 HB -0.13 -0.03 0.17 -0.04 4.32 4.28 2nvbB1 THR 38 HG23 -0.40 0.02 0.02 -0.04 1.22 0.81 2nvbB1 SER 39 H 0.03 0.04 -0.26 -0.55 8.46 7.72 2nvbB1 SER 39 HA 0.12 0.12 0.38 -0.75 4.49 4.35 2nvbB1 SER 39 HB2 0.31 -0.04 -0.01 -0.04 3.95 4.18 2nvbB1 SER 39 HB3 0.39 0.13 -0.02 -0.04 3.93 4.39 2nvbB1 ASP 40 H 0.21 0.16 -0.24 -0.55 8.40 7.98 2nvbB1 ASP 40 HA 0.29 0.17 0.51 -0.75 4.63 4.85 2nvbB1 ASP 40 HB2 0.34 0.07 0.18 -0.04 2.71 3.26 2nvbB1 ASP 40 HB3 0.47 0.02 0.00 -0.04 2.70 3.15 2nvbB1 ILE 41 H 0.05 0.25 -0.22 -0.55 8.25 7.78 2nvbB1 ILE 41 HA 0.23 -0.01 0.32 -0.75 4.18 3.97 2nvbB1 ILE 41 HB -0.10 0.16 0.18 -0.04 1.89 2.09 2nvbB1 ILE 41 HG12 -0.15 0.01 0.02 -0.04 1.49 1.33 2nvbB1 ILE 41 HG13 -0.14 0.25 -0.14 -0.04 1.21 1.14 2nvbB1 ILE 41 HG23 0.17 0.01 -0.05 -0.04 0.93 1.03 2nvbB1 ILE 41 HD13 -0.32 -0.01 -0.09 -0.04 0.88 0.42 2nvbB1 HIS 42 H -0.01 0.38 -0.27 -0.55 8.41 7.96 2nvbB1 HIS 42 HA 0.02 0.05 0.33 -0.75 4.63 4.28 2nvbB1 HIS 42 HB2 -0.15 0.13 0.14 -0.04 3.26 3.35 2nvbB1 HIS 42 HB3 -0.22 -0.02 -0.05 -0.04 3.20 2.86 2nvbB1 HIS 42 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.80 2nvbB1 HIS 42 HE1 -0.23 -0.01 0.06 -0.04 7.75 7.53 2nvbB1 THR 43 H 0.27 0.50 -0.02 -0.55 8.28 8.48 2nvbB1 THR 43 HA 0.14 -0.18 0.34 -0.75 4.39 3.94 2nvbB1 THR 43 HB 0.06 0.05 0.05 -0.04 4.32 4.44 2nvbB1 THR 43 HG23 0.38 0.13 0.08 -0.04 1.22 1.77 2nvbB1 VAL 44 H 0.04 0.55 -0.36 -0.55 8.24 7.92 2nvbB1 VAL 44 HA -0.14 0.08 0.53 -0.75 4.13 3.84 2nvbB1 VAL 44 HB -0.39 0.07 0.18 -0.04 2.12 1.94 2nvbB1 VAL 44 HG13 -0.92 0.00 -0.18 -0.04 0.97 -0.17 2nvbB1 VAL 44 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.78 2nvbB1 PHE 45 H -0.24 0.41 0.18 -0.55 8.34 8.13 2nvbB1 PHE 45 HA 0.04 -0.06 0.49 -0.75 4.62 4.34 2nvbB1 PHE 45 HB2 0.05 0.14 0.13 -0.04 3.15 3.43 2nvbB1 PHE 45 HB3 0.04 -0.02 0.22 -0.04 3.06 3.26 2nvbB1 PHE 45 HD2 0.04 0.05 0.11 -0.04 7.28 7.44 2nvbB1 PHE 45 HE2 0.08 0.05 -0.05 -0.04 7.38 7.42 2nvbB1 PHE 45 HZ 0.23 -0.02 -0.06 -0.04 7.32 7.42 2nvbB1 GLU 46 H 0.07 0.11 -0.73 -0.55 8.60 7.51 2nvbB1 GLU 46 HA 0.06 0.13 0.87 -0.75 4.29 4.59 2nvbB1 GLU 46 HB2 0.07 0.27 0.13 -0.04 2.09 2.50 2nvbB1 GLU 46 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2nvbB1 GLU 46 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2nvbB1 GLU 46 HG3 0.11 0.02 -0.32 -0.04 2.34 2.11 2nvbB1 GLY 47 H 0.03 0.19 -0.11 -0.55 8.43 7.99 2nvbB1 GLY 47 HA2 -0.00 0.33 0.49 -0.51 4.01 4.32 2nvbB1 GLY 47 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.86 2nvbB1 ALA 48 H 0.07 0.12 -0.40 -0.55 8.40 7.64 2nvbB1 ALA 48 HA 0.05 0.19 0.36 -0.75 4.34 4.19 2nvbB1 ALA 48 HB3 0.11 -0.01 -0.00 -0.04 1.41 1.46 2nvbB1 ILE 49 H 0.08 0.06 -0.30 -0.55 8.25 7.54 2nvbB1 ILE 49 HA 0.04 0.19 0.81 -0.75 4.18 4.47 2nvbB1 ILE 49 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2nvbB1 ILE 49 HG12 0.31 -0.13 -0.17 -0.04 1.49 1.45 2nvbB1 ILE 49 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.10 2nvbB1 ILE 49 HG23 -0.13 0.01 0.07 -0.04 0.93 0.84 2nvbB1 ILE 49 HD13 0.09 0.07 -0.16 -0.04 0.88 0.84 2nvbB1 GLY 50 H 0.00 0.38 -0.36 -0.55 8.43 7.90 2nvbB1 GLY 50 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 2nvbB1 GLY 50 HA3 -0.05 0.16 0.76 -0.51 4.01 4.38 2nvbB1 GLU 51 H -0.08 0.06 0.17 -0.55 8.60 8.21 2nvbB1 GLU 51 HA -0.14 0.01 0.53 -0.75 4.29 3.94 2nvbB1 GLU 51 HB2 -0.11 -0.02 0.15 -0.04 2.09 2.08 2nvbB1 GLU 51 HB3 -0.16 0.01 0.08 -0.04 1.99 1.88 2nvbB1 GLU 51 HG2 -0.28 -0.01 -0.00 -0.04 2.34 2.00 2nvbB1 GLU 51 HG3 -0.84 0.04 -0.20 -0.04 2.34 1.30 2nvbB1 ARG 52 H -0.27 0.17 0.24 -0.55 8.46 8.04 2nvbB1 ARG 52 HA -0.19 0.18 0.67 -0.75 4.34 4.25 2nvbB1 ARG 52 HB2 -0.13 -0.10 -0.05 -0.04 1.90 1.58 2nvbB1 ARG 52 HB3 -0.12 -0.04 -0.16 -0.04 1.80 1.45 2nvbB1 ARG 52 HG2 -0.12 0.13 -0.43 -0.04 1.67 1.21 2nvbB1 ARG 52 HG3 -0.12 -0.04 -0.16 -0.04 1.67 1.31 2nvbB1 ARG 52 HD2 -0.15 0.13 -0.09 -0.04 3.22 3.07 2nvbB1 ARG 52 HD3 -0.12 -0.15 0.03 -0.04 3.22 2.94 2nvbB1 HIS 53 H -0.05 0.22 0.01 -0.55 8.41 8.04 2nvbB1 HIS 53 HA -0.05 0.35 1.13 -0.75 4.63 5.30 2nvbB1 HIS 53 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.25 2nvbB1 HIS 53 HB3 -0.03 0.03 -0.00 -0.04 3.20 3.15 2nvbB1 HIS 53 HD2 -0.03 0.01 -0.08 -0.04 6.97 6.82 2nvbB1 HIS 53 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 2nvbB1 ASN 54 H 0.04 0.35 0.18 -0.55 8.53 8.55 2nvbB1 ASN 54 HA -0.02 -0.01 0.25 -0.75 4.76 4.22 2nvbB1 ASN 54 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.77 2nvbB1 ASN 54 HB3 0.02 0.14 -0.08 -0.04 2.79 2.83 2nvbB1 ASN 54 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2nvbB1 ASN 54 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.67 2nvbB1 MET 55 H -0.06 0.46 -0.10 -0.55 8.47 8.23 2nvbB1 MET 55 HA -0.01 0.17 0.86 -0.75 4.52 4.78 2nvbB1 MET 55 HB2 -0.05 0.07 -0.24 -0.04 2.15 1.89 2nvbB1 MET 55 HB3 -0.07 -0.04 -0.10 -0.04 2.03 1.78 2nvbB1 MET 55 HG2 -0.04 0.04 -0.53 -0.04 2.63 2.07 2nvbB1 MET 55 HG3 -0.03 -0.03 -0.29 -0.04 2.56 2.17 2nvbB1 MET 55 HE3 -0.08 0.01 -0.23 -0.04 2.10 1.76 2nvbB1 ILE 56 H 0.02 0.17 0.10 -0.55 8.25 7.99 2nvbB1 ILE 56 HA -0.02 0.11 0.35 -0.75 4.18 3.86 2nvbB1 ILE 56 HB 0.08 -0.18 0.12 -0.04 1.89 1.87 2nvbB1 ILE 56 HG12 0.08 0.01 -0.28 -0.04 1.49 1.26 2nvbB1 ILE 56 HG13 0.07 -0.02 -0.01 -0.04 1.21 1.20 2nvbB1 ILE 56 HG23 0.14 0.07 -0.32 -0.04 0.93 0.77 2nvbB1 ILE 56 HD13 0.16 0.02 -0.17 -0.04 0.88 0.85 2nvbB1 LEU 57 H -0.00 0.52 0.42 -0.55 8.37 8.76 2nvbB1 LEU 57 HA 0.00 0.16 0.60 -0.75 4.35 4.36 2nvbB1 LEU 57 HB2 0.23 0.02 0.02 -0.04 1.64 1.87 2nvbB1 LEU 57 HB3 0.15 -0.19 0.17 -0.04 1.64 1.72 2nvbB1 LEU 57 HG -0.21 -0.02 -0.02 -0.04 1.64 1.35 2nvbB1 LEU 57 HD13 -0.58 -0.01 -0.17 -0.04 0.93 0.13 2nvbB1 LEU 57 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2nvbB1 GLY 58 H -0.03 0.08 0.11 -0.55 8.43 8.04 2nvbB1 GLY 58 HA2 -0.64 -0.03 0.45 -0.51 4.01 3.28 2nvbB1 GLY 58 HA3 -2.18 0.10 0.41 -0.51 4.01 1.82 2nvbB1 HIS 59 H -0.69 0.11 0.14 -0.55 8.41 7.43 2nvbB1 HIS 59 HA -0.43 0.13 0.54 -0.75 4.63 4.13 2nvbB1 HIS 59 HB2 0.16 0.09 0.23 -0.04 3.26 3.71 2nvbB1 HIS 59 HB3 0.24 0.16 -0.18 -0.04 3.20 3.37 2nvbB1 HIS 59 HD2 -0.11 -0.01 -0.12 -0.04 6.97 6.69 2nvbB1 HIS 59 HE1 0.20 -0.12 -0.09 -0.04 7.75 7.69 2nvbB1 GLU 60 H -0.37 0.12 0.12 -0.55 8.60 7.93 2nvbB1 GLU 60 HA -0.10 0.22 0.91 -0.75 4.29 4.57 2nvbB1 GLU 60 HB2 -0.11 0.02 0.26 -0.04 2.09 2.22 2nvbB1 GLU 60 HB3 -0.07 0.16 0.09 -0.04 1.99 2.13 2nvbB1 GLU 60 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 2nvbB1 GLU 60 HG3 -0.36 -0.18 -0.27 -0.04 2.34 1.49 2nvbB1 ALA 61 H -0.10 0.42 0.15 -0.55 8.40 8.32 2nvbB1 ALA 61 HA -0.01 0.20 0.70 -0.75 4.34 4.47 2nvbB1 ALA 61 HB3 -0.10 0.00 -0.11 -0.04 1.41 1.16 2nvbB1 VAL 62 H 0.06 0.54 0.41 -0.55 8.24 8.70 2nvbB1 VAL 62 HA 0.06 0.24 0.99 -0.75 4.13 4.67 2nvbB1 VAL 62 HB 0.05 0.09 0.02 -0.04 2.12 2.24 2nvbB1 VAL 62 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 2nvbB1 VAL 62 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 2nvbB1 GLY 63 H 0.09 0.54 0.29 -0.55 8.43 8.80 2nvbB1 GLY 63 HA2 0.07 -0.03 0.69 -0.51 4.01 4.23 2nvbB1 GLY 63 HA3 0.09 0.17 0.37 -0.51 4.01 4.12 2nvbB1 GLU 64 H 0.01 0.49 0.26 -0.55 8.60 8.81 2nvbB1 GLU 64 HA 0.04 0.43 1.19 -0.75 4.29 5.20 2nvbB1 GLU 64 HB2 0.04 0.06 -0.16 -0.04 2.09 1.99 2nvbB1 GLU 64 HB3 0.04 -0.06 -0.09 -0.04 1.99 1.84 2nvbB1 GLU 64 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2nvbB1 GLU 64 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.19 2nvbB1 VAL 65 H 0.04 0.61 0.20 -0.55 8.24 8.53 2nvbB1 VAL 65 HA -0.03 0.06 0.43 -0.75 4.13 3.84 2nvbB1 VAL 65 HB 0.07 -0.03 0.17 -0.04 2.12 2.29 2nvbB1 VAL 65 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.57 2nvbB1 VAL 65 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 2nvbB1 VAL 66 H -0.02 1.00 0.58 -0.55 8.24 9.25 2nvbB1 VAL 66 HA 0.03 0.10 0.89 -0.75 4.13 4.40 2nvbB1 VAL 66 HB 0.01 0.09 0.02 -0.04 2.12 2.20 2nvbB1 VAL 66 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.63 2nvbB1 VAL 66 HG23 0.25 0.01 -0.03 -0.04 0.95 1.15 2nvbB1 GLU 67 H -0.03 0.24 0.32 -0.55 8.60 8.58 2nvbB1 GLU 67 HA -0.01 0.12 0.50 -0.75 4.29 4.14 2nvbB1 GLU 67 HB2 -0.04 0.04 0.13 -0.04 2.09 2.18 2nvbB1 GLU 67 HB3 -0.06 0.09 -0.28 -0.04 1.99 1.69 2nvbB1 GLU 67 HG2 -0.09 -0.04 -0.06 -0.04 2.34 2.11 2nvbB1 GLU 67 HG3 -0.04 -0.04 -0.38 -0.04 2.34 1.83 2nvbB1 VAL 68 H -0.01 0.26 0.18 -0.55 8.24 8.12 2nvbB1 VAL 68 HA -0.01 0.19 1.18 -0.75 4.13 4.73 2nvbB1 VAL 68 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 2nvbB1 VAL 68 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 2nvbB1 VAL 68 HG23 0.03 0.04 0.02 -0.04 0.95 1.00 2nvbB1 GLY 69 H -0.01 0.57 0.21 -0.55 8.43 8.66 2nvbB1 GLY 69 HA2 -0.04 0.09 0.31 -0.51 4.01 3.86 2nvbB1 GLY 69 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.68 2nvbB1 SER 70 H -0.09 0.09 0.21 -0.55 8.46 8.12 2nvbB1 SER 70 HA -0.05 0.15 0.42 -0.75 4.49 4.25 2nvbB1 SER 70 HB2 -0.06 0.03 0.18 -0.04 3.95 4.06 2nvbB1 SER 70 HB3 -0.06 0.01 0.17 -0.04 3.93 4.01 2nvbB1 GLU 71 H -0.19 0.25 -0.60 -0.55 8.60 7.51 2nvbB1 GLU 71 HA -0.12 0.22 0.90 -0.75 4.29 4.54 2nvbB1 GLU 71 HB2 -0.95 0.22 -0.10 -0.04 2.09 1.22 2nvbB1 GLU 71 HB3 -0.49 -0.08 0.06 -0.04 1.99 1.44 2nvbB1 GLU 71 HG2 -0.34 -0.07 -0.25 -0.04 2.34 1.64 2nvbB1 GLU 71 HG3 -0.77 -0.07 -0.08 -0.04 2.34 1.39 2nvbB1 VAL 72 H -0.04 0.47 -0.08 -0.55 8.24 8.04 2nvbB1 VAL 72 HA 0.11 -0.10 0.57 -0.75 4.13 3.96 2nvbB1 VAL 72 HB 0.04 0.20 0.13 -0.04 2.12 2.44 2nvbB1 VAL 72 HG13 0.17 -0.04 -0.14 -0.04 0.97 0.92 2nvbB1 VAL 72 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 2nvbB1 LYS 73 H 0.08 0.10 0.24 -0.55 8.42 8.29 2nvbB1 LYS 73 HA 0.02 0.24 0.67 -0.75 4.32 4.49 2nvbB1 LYS 73 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 2nvbB1 LYS 73 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2nvbB1 LYS 73 HG2 0.02 0.02 -0.07 -0.04 1.46 1.38 2nvbB1 LYS 73 HG3 0.04 0.19 -0.13 -0.04 1.46 1.52 2nvbB1 LYS 73 HD2 0.05 -0.04 0.05 -0.04 1.69 1.70 2nvbB1 LYS 73 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2nvbB1 LYS 73 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2nvbB1 LYS 73 HE3 0.07 0.12 0.06 -0.04 2.99 3.20 2nvbB1 ASP 74 H 0.06 -0.01 -0.02 -0.55 8.40 7.87 2nvbB1 ASP 74 HA -0.12 0.31 0.96 -0.75 4.63 5.02 2nvbB1 ASP 74 HB2 -0.18 -0.03 0.06 -0.04 2.71 2.51 2nvbB1 ASP 74 HB3 -0.43 0.03 0.16 -0.04 2.70 2.42 2nvbB1 PHE 75 H 0.11 0.19 -0.40 -0.55 8.34 7.69 2nvbB1 PHE 75 HA 0.11 0.13 0.73 -0.75 4.62 4.84 2nvbB1 PHE 75 HB2 -0.00 -0.11 -0.13 -0.04 3.15 2.87 2nvbB1 PHE 75 HB3 -0.00 0.05 -0.18 -0.04 3.06 2.89 2nvbB1 PHE 75 HD2 -0.11 -0.12 -0.29 -0.04 7.28 6.72 2nvbB1 PHE 75 HE2 -0.57 -0.01 -0.20 -0.04 7.38 6.56 2nvbB1 PHE 75 HZ -0.26 0.15 -0.33 -0.04 7.32 6.84 2nvbB1 LYS 76 H 0.15 0.12 0.00 -0.55 8.42 8.14 2nvbB1 LYS 76 HA 0.07 0.18 0.57 -0.75 4.32 4.38 2nvbB1 LYS 76 HB2 0.06 0.07 -0.12 -0.04 1.87 1.84 2nvbB1 LYS 76 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 2nvbB1 LYS 76 HG2 0.03 0.04 -0.09 -0.04 1.46 1.40 2nvbB1 LYS 76 HG3 0.05 -0.11 -0.06 -0.04 1.46 1.30 2nvbB1 LYS 76 HD2 0.02 0.03 -0.04 -0.04 1.69 1.65 2nvbB1 LYS 76 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2nvbB1 LYS 76 HE2 0.05 -0.06 -0.06 -0.04 2.99 2.88 2nvbB1 LYS 76 HE3 0.05 0.09 -0.12 -0.04 2.99 2.97 2nvbB1 PRO 77 HA 0.05 0.04 0.18 -0.51 4.44 4.19 2nvbB1 PRO 77 HB2 0.02 -0.02 0.01 -0.04 2.28 2.26 2nvbB1 PRO 77 HB3 0.02 0.26 -0.15 -0.04 2.02 2.11 2nvbB1 PRO 77 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2nvbB1 PRO 77 HG3 0.02 -0.10 -0.13 -0.04 2.03 1.77 2nvbB1 PRO 77 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2nvbB1 PRO 77 HD3 0.04 0.13 0.17 -0.04 3.65 3.94 2nvbB1 GLY 78 H 0.05 0.85 0.27 -0.55 8.43 9.05 2nvbB1 GLY 78 HA2 0.04 -0.02 0.32 -0.51 4.01 3.85 2nvbB1 GLY 78 HA3 0.04 0.16 0.76 -0.51 4.01 4.46 2nvbB1 ASP 79 H 0.10 0.33 -0.25 -0.55 8.40 8.04 2nvbB1 ASP 79 HA 0.13 0.05 0.47 -0.75 4.63 4.53 2nvbB1 ASP 79 HB2 0.23 0.02 0.08 -0.04 2.71 2.99 2nvbB1 ASP 79 HB3 0.36 0.03 -0.08 -0.04 2.70 2.97 2nvbB1 ARG 80 H 0.13 0.14 0.23 -0.55 8.46 8.42 2nvbB1 ARG 80 HA 0.08 0.21 0.73 -0.75 4.34 4.60 2nvbB1 ARG 80 HB2 0.09 0.00 0.23 -0.04 1.90 2.18 2nvbB1 ARG 80 HB3 0.08 0.00 0.02 -0.04 1.80 1.86 2nvbB1 ARG 80 HG2 0.06 0.00 -0.04 -0.04 1.67 1.65 2nvbB1 ARG 80 HG3 0.06 0.04 0.06 -0.04 1.67 1.80 2nvbB1 ARG 80 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 2nvbB1 ARG 80 HD3 0.06 0.01 -0.03 -0.04 3.22 3.21 2nvbB1 VAL 81 H 0.06 0.75 0.40 -0.55 8.24 8.90 2nvbB1 VAL 81 HA 0.08 0.16 1.13 -0.75 4.13 4.75 2nvbB1 VAL 81 HB -0.11 0.04 -0.13 -0.04 2.12 1.87 2nvbB1 VAL 81 HG13 -0.06 -0.00 -0.47 -0.04 0.97 0.40 2nvbB1 VAL 81 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 2nvbB1 VAL 82 H 0.04 0.79 0.26 -0.55 8.24 8.78 2nvbB1 VAL 82 HA 0.04 0.05 0.79 -0.75 4.13 4.25 2nvbB1 VAL 82 HB 0.04 -0.00 0.09 -0.04 2.12 2.21 2nvbB1 VAL 82 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 2nvbB1 VAL 82 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 2nvbB1 VAL 83 H 0.03 0.51 0.33 -0.55 8.24 8.56 2nvbB1 VAL 83 HA 0.04 0.22 0.91 -0.75 4.13 4.54 2nvbB1 VAL 83 HB -0.03 0.02 0.04 -0.04 2.12 2.12 2nvbB1 VAL 83 HG13 0.09 0.04 -0.22 -0.04 0.97 0.83 2nvbB1 VAL 83 HG23 0.17 -0.02 -0.24 -0.04 0.95 0.81 2nvbB1 PRO 84 HA 0.04 0.00 0.59 -0.51 4.44 4.56 2nvbB1 PRO 84 HB2 0.07 -0.04 0.21 -0.04 2.28 2.48 2nvbB1 PRO 84 HB3 0.06 0.07 0.11 -0.04 2.02 2.21 2nvbB1 PRO 84 HG2 0.12 0.02 0.12 -0.04 2.03 2.24 2nvbB1 PRO 84 HG3 0.09 -0.07 0.07 -0.04 2.03 2.08 2nvbB1 PRO 84 HD2 0.07 0.19 0.34 -0.04 3.68 4.24 2nvbB1 PRO 84 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 2nvbB1 ALA 85 H 0.03 0.38 0.28 -0.55 8.40 8.55 2nvbB1 ALA 85 HA 0.21 0.15 0.48 -0.75 4.34 4.42 2nvbB1 ALA 85 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 2nvbB1 ILE 86 H 0.04 0.07 -0.32 -0.55 8.25 7.49 2nvbB1 ILE 86 HA 0.05 0.16 0.97 -0.75 4.18 4.60 2nvbB1 ILE 86 HB -0.01 0.03 -0.10 -0.04 1.89 1.77 2nvbB1 ILE 86 HG12 -0.12 0.10 -0.21 -0.04 1.49 1.22 2nvbB1 ILE 86 HG13 -0.00 -0.01 -0.42 -0.04 1.21 0.74 2nvbB1 ILE 86 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 2nvbB1 ILE 86 HD13 -0.28 0.04 -0.43 -0.04 0.88 0.16 2nvbB1 THR 87 H -0.04 0.32 0.14 -0.55 8.28 8.15 2nvbB1 THR 87 HA 0.07 0.08 0.90 -0.75 4.39 4.69 2nvbB1 THR 87 HB 0.02 0.05 0.15 -0.04 4.32 4.50 2nvbB1 THR 87 HG23 0.12 0.02 -0.15 -0.04 1.22 1.16 2nvbB1 PRO 88 HA -0.20 0.18 0.45 -0.51 4.44 4.36 2nvbB1 PRO 88 HB2 -0.61 -0.04 -0.08 -0.04 2.28 1.52 2nvbB1 PRO 88 HB3 -0.31 0.16 0.08 -0.04 2.02 1.91 2nvbB1 PRO 88 HG2 -1.74 -0.04 -0.14 -0.04 2.03 0.07 2nvbB1 PRO 88 HG3 -0.90 -0.06 -0.12 -0.04 2.03 0.91 2nvbB1 PRO 88 HD2 0.01 0.09 0.05 -0.04 3.68 3.78 2nvbB1 PRO 88 HD3 -0.08 0.09 -0.24 -0.04 3.65 3.38 2nvbB1 ASP 89 H -0.20 0.25 0.08 -0.55 8.40 7.99 2nvbB1 ASP 89 HA -0.02 0.11 0.71 -0.75 4.63 4.67 2nvbB1 ASP 89 HB2 -0.03 -0.08 0.01 -0.04 2.71 2.58 2nvbB1 ASP 89 HB3 -0.03 0.05 0.06 -0.04 2.70 2.74 2nvbB1 TRP 90 H 0.23 0.24 -0.01 -0.55 7.97 7.88 2nvbB1 TRP 90 HA -0.00 0.06 0.34 -0.75 4.62 4.26 2nvbB1 TRP 90 HB2 -0.05 -0.01 0.06 -0.04 3.23 3.19 2nvbB1 TRP 90 HB3 -0.03 0.02 0.15 -0.04 3.23 3.32 2nvbB1 TRP 90 HD1 -0.04 0.01 -0.00 -0.04 7.22 7.16 2nvbB1 TRP 90 HE1 -0.06 0.10 -0.06 -0.04 10.20 10.14 2nvbB1 TRP 90 HE3 -0.02 -0.01 0.05 -0.04 7.59 7.57 2nvbB1 TRP 90 HZ2 -0.30 -0.00 0.01 -0.04 7.44 7.10 2nvbB1 TRP 90 HZ3 -0.05 0.01 0.02 -0.04 7.13 7.08 2nvbB1 TRP 90 HH2 -0.63 0.03 -0.00 -0.04 7.19 6.54 2nvbB1 ARG 91 H 0.04 0.10 -0.71 -0.55 8.46 7.33 2nvbB1 ARG 91 HA 0.07 0.27 1.04 -0.75 4.34 4.96 2nvbB1 ARG 91 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 2nvbB1 ARG 91 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 2nvbB1 ARG 91 HG2 0.04 0.13 -0.18 -0.04 1.67 1.63 2nvbB1 ARG 91 HG3 0.02 -0.09 -0.22 -0.04 1.67 1.33 2nvbB1 ARG 91 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 2nvbB1 ARG 91 HD3 -0.07 -0.00 -0.05 -0.04 3.22 3.05 2nvbB1 THR 92 H 0.03 0.27 -0.03 -0.55 8.28 8.00 2nvbB1 THR 92 HA 0.00 0.24 0.72 -0.75 4.39 4.61 2nvbB1 THR 92 HB -0.01 -0.09 0.18 -0.04 4.32 4.36 2nvbB1 THR 92 HG23 -0.03 0.06 -0.30 -0.04 1.22 0.91 2nvbB1 SER 93 H 0.01 0.20 0.16 -0.55 8.46 8.28 2nvbB1 SER 93 HA 0.03 0.17 0.50 -0.75 4.49 4.44 2nvbB1 SER 93 HB2 0.02 0.08 -0.00 -0.04 3.95 4.01 2nvbB1 SER 93 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 2nvbB1 GLU 94 H 0.02 0.05 -0.05 -0.55 8.60 8.08 2nvbB1 GLU 94 HA 0.08 0.17 0.34 -0.75 4.29 4.13 2nvbB1 GLU 94 HB2 0.01 -0.14 -0.06 -0.04 2.09 1.86 2nvbB1 GLU 94 HB3 0.09 0.19 -0.23 -0.04 1.99 1.99 2nvbB1 GLU 94 HG2 0.05 0.45 -0.01 -0.04 2.34 2.79 2nvbB1 GLU 94 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 2nvbB1 VAL 95 H 0.02 0.08 -0.48 -0.55 8.24 7.32 2nvbB1 VAL 95 HA 0.05 -0.05 0.26 -0.75 4.13 3.63 2nvbB1 VAL 95 HB 0.07 0.07 -0.00 -0.04 2.12 2.22 2nvbB1 VAL 95 HG13 0.30 0.06 -0.07 -0.04 0.97 1.22 2nvbB1 VAL 95 HG23 -0.13 -0.04 -0.06 -0.04 0.95 0.67 2nvbB1 GLN 96 H 0.06 0.23 -0.36 -0.55 8.47 7.85 2nvbB1 GLN 96 HA 0.06 0.10 0.52 -0.75 4.36 4.29 2nvbB1 GLN 96 HB2 0.04 0.07 0.12 -0.04 2.15 2.34 2nvbB1 GLN 96 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 2nvbB1 GLN 96 HG2 0.05 0.01 0.00 -0.04 2.40 2.43 2nvbB1 GLN 96 HG3 0.05 0.08 0.04 -0.04 2.39 2.53 2nvbB1 GLN 96 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.89 2nvbB1 GLN 96 HE22 0.03 0.00 -0.07 -0.04 7.69 7.61 2nvbB1 ARG 97 H 0.07 0.20 -0.68 -0.55 8.46 7.51 2nvbB1 ARG 97 HA 0.07 0.18 0.81 -0.75 4.34 4.65 2nvbB1 ARG 97 HB2 0.17 0.03 0.08 -0.04 1.90 2.14 2nvbB1 ARG 97 HB3 0.20 -0.01 0.06 -0.04 1.80 2.01 2nvbB1 ARG 97 HG2 0.07 0.03 -0.09 -0.04 1.67 1.63 2nvbB1 ARG 97 HG3 0.07 0.17 -0.09 -0.04 1.67 1.77 2nvbB1 ARG 97 HD2 0.08 0.03 -0.02 -0.04 3.22 3.27 2nvbB1 ARG 97 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 2nvbB1 GLY 98 H 0.03 0.15 -0.21 -0.55 8.43 7.85 2nvbB1 GLY 98 HA2 -0.07 0.02 0.28 -0.51 4.01 3.73 2nvbB1 GLY 98 HA3 -0.25 0.20 0.69 -0.51 4.01 4.14 2nvbB1 TYR 99 H 0.03 0.34 -0.07 -0.55 8.29 8.04 2nvbB1 TYR 99 HA -0.07 0.21 0.73 -0.75 4.56 4.68 2nvbB1 TYR 99 HB2 0.04 -0.00 -0.01 -0.04 3.06 3.05 2nvbB1 TYR 99 HB3 0.15 -0.12 0.06 -0.04 2.98 3.04 2nvbB1 TYR 99 HD2 0.05 -0.08 -0.15 -0.04 7.15 6.93 2nvbB1 TYR 99 HE2 0.04 0.02 -0.03 -0.04 6.85 6.85 2nvbB1 HIS 100 H -0.10 0.29 -0.07 -0.55 8.41 7.99 2nvbB1 HIS 100 HA -0.28 -0.01 0.24 -0.75 4.63 3.83 2nvbB1 HIS 100 HB2 -1.14 0.02 -0.00 -0.04 3.26 2.10 2nvbB1 HIS 100 HB3 -0.49 0.05 0.05 -0.04 3.20 2.76 2nvbB1 HIS 100 HD2 -0.26 0.03 -0.36 -0.04 6.97 6.34 2nvbB1 HIS 100 HE1 0.07 0.09 0.02 -0.04 7.75 7.89 2nvbB1 GLN 101 H -0.59 0.11 -0.49 -0.55 8.47 6.96 2nvbB1 GLN 101 HA -0.31 0.10 0.26 -0.75 4.36 3.66 2nvbB1 GLN 101 HB2 -0.53 -0.02 -0.06 -0.04 2.15 1.50 2nvbB1 GLN 101 HB3 -0.56 -0.02 -0.04 -0.04 2.02 1.37 2nvbB1 GLN 101 HG2 -0.31 0.45 -0.26 -0.04 2.40 2.24 2nvbB1 GLN 101 HG3 -0.44 -0.07 -0.14 -0.04 2.39 1.70 2nvbB1 GLN 101 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.82 2nvbB1 GLN 101 HE22 -0.30 0.35 -0.06 -0.04 7.69 7.65 2nvbB1 HIS 102 H -0.10 0.52 -0.49 -0.55 8.41 7.80 2nvbB1 HIS 102 HA -0.05 0.12 0.91 -0.75 4.63 4.85 2nvbB1 HIS 102 HB2 -0.03 0.04 0.03 -0.04 3.26 3.26 2nvbB1 HIS 102 HB3 -0.05 -0.01 -0.06 -0.04 3.20 3.04 2nvbB1 HIS 102 HD2 -0.01 0.05 -0.07 -0.04 6.97 6.90 2nvbB1 HIS 102 HE1 -0.03 0.07 -0.00 -0.04 7.75 7.74 2nvbB1 SER 103 H -0.13 0.44 -0.40 -0.55 8.46 7.83 2nvbB1 SER 103 HA -0.05 -0.19 0.40 -0.75 4.49 3.89 2nvbB1 SER 103 HB2 -0.22 -0.05 0.07 -0.04 3.95 3.70 2nvbB1 SER 103 HB3 -0.21 0.07 0.10 -0.04 3.93 3.85 2nvbB1 GLY 104 H -0.02 0.01 0.29 -0.55 8.43 8.16 2nvbB1 GLY 104 HA2 -0.03 -0.07 0.34 -0.51 4.01 3.75 2nvbB1 GLY 104 HA3 -0.05 0.21 0.67 -0.51 4.01 4.34 2nvbB1 GLY 105 H 0.00 0.46 -0.03 -0.55 8.43 8.31 2nvbB1 GLY 105 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 2nvbB1 GLY 105 HA3 -0.02 0.29 0.79 -0.51 4.01 4.56 2nvbB1 MET 106 H -0.01 0.14 0.12 -0.55 8.47 8.17 2nvbB1 MET 106 HA 0.09 -0.03 0.45 -0.75 4.52 4.27 2nvbB1 MET 106 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.18 2nvbB1 MET 106 HB3 -0.01 0.05 0.14 -0.04 2.03 2.16 2nvbB1 MET 106 HG2 0.03 0.06 -0.20 -0.04 2.63 2.48 2nvbB1 MET 106 HG3 -0.07 -0.04 0.02 -0.04 2.56 2.43 2nvbB1 MET 106 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 2nvbB1 LEU 107 H 0.85 0.08 0.20 -0.55 8.37 8.95 2nvbB1 LEU 107 HA 0.03 0.03 0.36 -0.75 4.35 4.02 2nvbB1 LEU 107 HB2 0.04 0.30 -0.00 -0.04 1.64 1.94 2nvbB1 LEU 107 HB3 0.18 0.00 0.18 -0.04 1.64 1.95 2nvbB1 LEU 107 HG 0.11 -0.07 -0.26 -0.04 1.64 1.37 2nvbB1 LEU 107 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 2nvbB1 LEU 107 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 2nvbB1 ALA 108 H 0.02 0.45 -0.57 -0.55 8.40 7.75 2nvbB1 ALA 108 HA -0.08 0.16 0.17 -0.75 4.34 3.83 2nvbB1 ALA 108 HB3 -0.05 -0.03 -0.44 -0.04 1.41 0.85 2nvbB1 GLY 109 H -0.10 0.41 -0.44 -0.55 8.43 7.76 2nvbB1 GLY 109 HA2 -0.13 0.01 0.39 -0.51 4.01 3.77 2nvbB1 GLY 109 HA3 -0.13 0.01 0.20 -0.51 4.01 3.57 2nvbB1 TRP 110 H 0.09 0.41 -0.40 -0.55 7.97 7.53 2nvbB1 TRP 110 HA -0.16 0.08 0.68 -0.75 4.62 4.46 2nvbB1 TRP 110 HB2 -0.19 -0.08 -0.01 -0.04 3.23 2.91 2nvbB1 TRP 110 HB3 -0.17 0.25 0.18 -0.04 3.23 3.45 2nvbB1 TRP 110 HD1 -0.18 0.04 -0.15 -0.04 7.22 6.89 2nvbB1 TRP 110 HE1 -0.49 0.13 -0.15 -0.04 10.20 9.66 2nvbB1 TRP 110 HE3 -0.21 0.01 -0.00 -0.04 7.59 7.35 2nvbB1 TRP 110 HZ2 -0.09 -0.08 -0.15 -0.04 7.44 7.07 2nvbB1 TRP 110 HZ3 -0.45 -0.01 -0.06 -0.04 7.13 6.57 2nvbB1 TRP 110 HH2 -0.08 -0.05 -0.08 -0.04 7.19 6.94 2nvbB1 LYS 111 H -0.03 0.13 0.08 -0.55 8.42 8.05 2nvbB1 LYS 111 HA -0.26 0.15 0.67 -0.75 4.32 4.14 2nvbB1 LYS 111 HB2 -0.45 -0.03 0.07 -0.04 1.87 1.43 2nvbB1 LYS 111 HB3 -0.25 -0.05 -0.12 -0.04 1.79 1.33 2nvbB1 LYS 111 HG2 -0.16 0.07 -0.17 -0.04 1.46 1.16 2nvbB1 LYS 111 HG3 -0.15 0.04 -0.35 -0.04 1.46 0.95 2nvbB1 LYS 111 HD2 -0.20 0.14 0.05 -0.04 1.69 1.64 2nvbB1 LYS 111 HD3 -0.17 -0.12 -0.03 -0.04 1.68 1.32 2nvbB1 LYS 111 HE2 -0.12 0.01 0.00 -0.04 2.99 2.84 2nvbB1 LYS 111 HE3 -0.08 -0.12 -0.04 -0.04 2.99 2.71 2nvbB1 PHE 112 H -0.23 0.13 0.07 -0.55 8.34 7.76 2nvbB1 PHE 112 HA -0.02 0.13 0.13 -0.75 4.62 4.10 2nvbB1 PHE 112 HB2 0.16 0.02 0.15 -0.04 3.15 3.44 2nvbB1 PHE 112 HB3 0.02 0.12 0.08 -0.04 3.06 3.23 2nvbB1 PHE 112 HD2 -0.01 0.20 0.06 -0.04 7.28 7.49 2nvbB1 PHE 112 HE2 0.01 0.13 -0.02 -0.04 7.38 7.46 2nvbB1 PHE 112 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2nvbB1 SER 113 H 0.09 0.42 0.12 -0.55 8.46 8.54 2nvbB1 SER 113 HA 0.01 0.08 0.28 -0.75 4.49 4.10 2nvbB1 SER 113 HB2 0.15 -0.16 0.12 -0.04 3.95 4.02 2nvbB1 SER 113 HB3 0.19 -0.01 -0.39 -0.04 3.93 3.68 2nvbB1 ASN 114 H -0.26 0.32 -0.23 -0.55 8.53 7.81 2nvbB1 ASN 114 HA -0.56 0.11 0.78 -0.75 4.76 4.34 2nvbB1 ASN 114 HB2 -2.33 -0.06 -0.29 -0.04 2.88 0.16 2nvbB1 ASN 114 HB3 -0.97 0.11 -0.16 -0.04 2.79 1.73 2nvbB1 ASN 114 HD21 -0.40 -0.10 -0.08 -0.04 7.03 6.41 2nvbB1 ASN 114 HD22 -0.66 0.84 0.15 -0.04 7.74 8.03 2nvbB1 VAL 115 H -0.31 0.51 0.19 -0.55 8.24 8.08 2nvbB1 VAL 115 HA -0.16 0.13 0.71 -0.75 4.13 4.06 2nvbB1 VAL 115 HB -0.14 -0.06 0.17 -0.04 2.12 2.05 2nvbB1 VAL 115 HG13 -0.23 0.01 -0.25 -0.04 0.97 0.46 2nvbB1 VAL 115 HG23 -0.19 0.02 -0.02 -0.04 0.95 0.71 2nvbB1 LYS 116 H -0.13 0.23 0.08 -0.55 8.42 8.05 2nvbB1 LYS 116 HA -0.06 0.05 0.47 -0.75 4.32 4.02 2nvbB1 LYS 116 HB2 -0.14 0.13 -0.29 -0.04 1.87 1.53 2nvbB1 LYS 116 HB3 -0.14 -0.05 -0.46 -0.04 1.79 1.10 2nvbB1 LYS 116 HG2 0.00 0.05 0.04 -0.04 1.46 1.52 2nvbB1 LYS 116 HG3 -0.09 -0.02 0.08 -0.04 1.46 1.39 2nvbB1 LYS 116 HD2 -0.20 -0.01 -0.07 -0.04 1.69 1.38 2nvbB1 LYS 116 HD3 -0.34 0.02 -0.13 -0.04 1.68 1.18 2nvbB1 LYS 116 HE2 0.12 0.03 -0.03 -0.04 2.99 3.07 2nvbB1 LYS 116 HE3 -0.14 -0.05 -0.04 -0.04 2.99 2.72 2nvbB1 ASP 117 H 0.03 0.11 0.14 -0.55 8.40 8.13 2nvbB1 ASP 117 HA 0.05 0.02 0.57 -0.75 4.63 4.52 2nvbB1 ASP 117 HB2 0.11 -0.02 0.17 -0.04 2.71 2.94 2nvbB1 ASP 117 HB3 0.12 0.10 0.06 -0.04 2.70 2.95 2nvbB1 GLY 118 H 0.06 0.55 0.24 -0.55 8.43 8.74 2nvbB1 GLY 118 HA2 0.20 -0.02 0.47 -0.51 4.01 4.15 2nvbB1 GLY 118 HA3 -0.06 0.24 0.22 -0.51 4.01 3.91 2nvbB1 VAL 119 H -0.50 0.43 0.03 -0.55 8.24 7.65 2nvbB1 VAL 119 HA -0.25 0.18 0.50 -0.75 4.13 3.80 2nvbB1 VAL 119 HB -0.49 -0.01 -0.06 -0.04 2.12 1.51 2nvbB1 VAL 119 HG13 -1.53 0.03 -0.21 -0.04 0.97 -0.78 2nvbB1 VAL 119 HG23 -0.55 -0.01 -0.45 -0.04 0.95 -0.10 2nvbB1 PHE 120 H -0.11 0.44 -0.24 -0.55 8.34 7.88 2nvbB1 PHE 120 HA 0.05 0.12 0.60 -0.75 4.62 4.65 2nvbB1 PHE 120 HB2 -0.02 0.16 0.13 -0.04 3.15 3.38 2nvbB1 PHE 120 HB3 -0.10 -0.16 0.18 -0.04 3.06 2.94 2nvbB1 PHE 120 HD2 -0.04 0.06 -0.23 -0.04 7.28 7.02 2nvbB1 PHE 120 HE2 0.03 -0.04 -0.13 -0.04 7.38 7.20 2nvbB1 PHE 120 HZ 0.00 0.02 -0.32 -0.04 7.32 6.99 2nvbB1 GLY 121 H 0.39 0.52 -0.53 -0.55 8.43 8.26 2nvbB1 GLY 121 HA2 0.51 0.15 0.97 -0.51 4.01 5.13 2nvbB1 GLY 121 HA3 0.32 0.14 0.24 -0.51 4.01 4.20 2nvbB1 GLU 122 H 0.14 0.47 0.26 -0.55 8.60 8.93 2nvbB1 GLU 122 HA -0.42 -0.00 0.46 -0.75 4.29 3.57 2nvbB1 GLU 122 HB2 -0.03 -0.00 0.19 -0.04 2.09 2.21 2nvbB1 GLU 122 HB3 -0.43 0.00 0.08 -0.04 1.99 1.60 2nvbB1 GLU 122 HG2 -0.58 -0.01 0.10 -0.04 2.34 1.80 2nvbB1 GLU 122 HG3 -0.35 0.10 0.16 -0.04 2.34 2.20 2nvbB1 PHE 123 H 0.16 0.16 -0.16 -0.55 8.34 7.95 2nvbB1 PHE 123 HA -0.10 0.26 0.77 -0.75 4.62 4.79 2nvbB1 PHE 123 HB2 0.02 -0.06 -0.04 -0.04 3.15 3.03 2nvbB1 PHE 123 HB3 -0.04 0.02 -0.01 -0.04 3.06 2.99 2nvbB1 PHE 123 HD2 -0.07 -0.02 -0.18 -0.04 7.28 6.97 2nvbB1 PHE 123 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.21 2nvbB1 PHE 123 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 2nvbB1 PHE 124 H -0.17 0.54 0.30 -0.55 8.34 8.46 2nvbB1 PHE 124 HA 0.20 0.12 0.58 -0.75 4.62 4.77 2nvbB1 PHE 124 HB2 0.17 0.07 0.01 -0.04 3.15 3.36 2nvbB1 PHE 124 HB3 0.09 0.09 -0.10 -0.04 3.06 3.10 2nvbB1 PHE 124 HD2 0.10 0.12 -0.43 -0.04 7.28 7.03 2nvbB1 PHE 124 HE2 0.01 -0.04 -0.29 -0.04 7.38 7.01 2nvbB1 PHE 124 HZ -0.04 -0.06 -0.35 -0.04 7.32 6.83 2nvbB1 HIS 125 H 0.56 0.21 0.13 -0.55 8.41 8.76 2nvbB1 HIS 125 HA 0.20 0.16 0.79 -0.75 4.63 5.04 2nvbB1 HIS 125 HB2 0.15 -0.00 -0.01 -0.04 3.26 3.36 2nvbB1 HIS 125 HB3 0.20 0.03 0.07 -0.04 3.20 3.46 2nvbB1 HIS 125 HD2 0.06 0.11 -0.14 -0.04 6.97 6.96 2nvbB1 HIS 125 HE1 0.05 -0.10 -0.13 -0.04 7.75 7.53 2nvbB1 VAL 126 H -0.43 0.35 0.19 -0.55 8.24 7.80 2nvbB1 VAL 126 HA 0.23 0.20 0.76 -0.75 4.13 4.56 2nvbB1 VAL 126 HB 0.04 -0.05 0.03 -0.04 2.12 2.09 2nvbB1 VAL 126 HG13 0.06 -0.01 -0.35 -0.04 0.97 0.63 2nvbB1 VAL 126 HG23 0.45 0.02 -0.28 -0.04 0.95 1.10 2nvbB1 ASN 127 H 0.12 0.24 0.05 -0.55 8.53 8.40 2nvbB1 ASN 127 HA 0.16 -0.06 0.59 -0.75 4.76 4.69 2nvbB1 ASN 127 HB2 0.12 -0.05 0.01 -0.04 2.88 2.91 2nvbB1 ASN 127 HB3 0.19 0.00 0.06 -0.04 2.79 3.01 2nvbB1 ASN 127 HD21 -0.02 0.45 -0.33 -0.04 7.03 7.09 2nvbB1 ASN 127 HD22 0.06 -0.18 -0.27 -0.04 7.74 7.31 2nvbB1 ASP 128 H 0.14 0.02 0.00 -0.55 8.40 8.02 2nvbB1 ASP 128 HA 0.16 0.10 0.40 -0.75 4.63 4.53 2nvbB1 ASP 128 HB2 0.15 -0.03 -0.16 -0.04 2.71 2.64 2nvbB1 ASP 128 HB3 0.22 0.16 0.17 -0.04 2.70 3.21 2nvbB1 ALA 129 H 0.09 0.51 0.21 -0.55 8.40 8.67 2nvbB1 ALA 129 HA -0.05 0.13 0.20 -0.75 4.34 3.85 2nvbB1 ALA 129 HB3 0.01 0.00 -0.07 -0.04 1.41 1.31 2nvbB1 ASP 130 H 0.15 0.13 -0.05 -0.55 8.40 8.09 2nvbB1 ASP 130 HA 0.36 0.12 0.39 -0.75 4.63 4.74 2nvbB1 ASP 130 HB2 0.09 0.02 0.04 -0.04 2.71 2.81 2nvbB1 ASP 130 HB3 0.07 0.07 0.12 -0.04 2.70 2.92 2nvbB1 MET 131 H 0.05 0.18 -0.54 -0.55 8.47 7.62 2nvbB1 MET 131 HA -0.22 0.16 0.97 -0.75 4.52 4.67 2nvbB1 MET 131 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 2nvbB1 MET 131 HB3 -0.79 -0.04 0.12 -0.04 2.03 1.29 2nvbB1 MET 131 HG2 -0.12 -0.08 -0.24 -0.04 2.63 2.14 2nvbB1 MET 131 HG3 -0.12 -0.04 -0.02 -0.04 2.56 2.34 2nvbB1 MET 131 HE3 -0.21 0.05 -0.01 -0.04 2.10 1.88 2nvbB1 ASN 132 H 0.04 0.33 0.10 -0.55 8.53 8.46 2nvbB1 ASN 132 HA 0.12 0.03 1.07 -0.75 4.76 5.23 2nvbB1 ASN 132 HB2 0.11 0.21 0.02 -0.04 2.88 3.18 2nvbB1 ASN 132 HB3 0.11 -0.03 0.20 -0.04 2.79 3.03 2nvbB1 ASN 132 HD21 0.18 0.39 -0.20 -0.04 7.03 7.36 2nvbB1 ASN 132 HD22 0.15 0.44 0.01 -0.04 7.74 8.30 2nvbB1 LEU 133 H -0.05 0.30 0.01 -0.55 8.37 8.09 2nvbB1 LEU 133 HA -0.12 0.27 0.93 -0.75 4.35 4.68 2nvbB1 LEU 133 HB2 -1.16 0.09 -0.01 -0.04 1.64 0.52 2nvbB1 LEU 133 HB3 -0.92 -0.04 -0.14 -0.04 1.64 0.50 2nvbB1 LEU 133 HG -0.23 -0.07 -0.31 -0.04 1.64 0.99 2nvbB1 LEU 133 HD13 -0.47 -0.03 -0.20 -0.04 0.93 0.19 2nvbB1 LEU 133 HD23 -0.06 0.06 -0.13 -0.04 0.89 0.71 2nvbB1 ALA 134 H -0.05 0.45 0.16 -0.55 8.40 8.41 2nvbB1 ALA 134 HA 0.16 0.13 0.90 -0.75 4.34 4.78 2nvbB1 ALA 134 HB3 0.06 0.03 -0.03 -0.04 1.41 1.44 2nvbB1 HIS 135 H 0.20 0.13 0.11 -0.55 8.41 8.31 2nvbB1 HIS 135 HA 0.21 0.14 0.54 -0.75 4.63 4.77 2nvbB1 HIS 135 HB2 0.04 -0.03 0.12 -0.04 3.26 3.36 2nvbB1 HIS 135 HB3 0.05 0.03 -0.06 -0.04 3.20 3.19 2nvbB1 HIS 135 HD2 0.15 0.01 0.01 -0.04 6.97 7.09 2nvbB1 HIS 135 HE1 -0.69 0.15 0.11 -0.04 7.75 7.27 2nvbB1 LEU 136 H 0.18 0.58 0.28 -0.55 8.37 8.85 2nvbB1 LEU 136 HA 0.09 0.18 0.72 -0.75 4.35 4.59 2nvbB1 LEU 136 HB2 0.08 -0.08 -0.16 -0.04 1.64 1.44 2nvbB1 LEU 136 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.61 2nvbB1 LEU 136 HG 0.07 0.09 -0.39 -0.04 1.64 1.37 2nvbB1 LEU 136 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 2nvbB1 LEU 136 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 2nvbB1 PRO 137 HA 0.04 0.01 0.42 -0.51 4.44 4.41 2nvbB1 PRO 137 HB2 0.17 -0.03 0.03 -0.04 2.28 2.42 2nvbB1 PRO 137 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2nvbB1 PRO 137 HG2 -0.01 0.05 0.03 -0.04 2.03 2.05 2nvbB1 PRO 137 HG3 -0.06 0.06 0.04 -0.04 2.03 2.02 2nvbB1 PRO 137 HD2 0.07 0.06 0.19 -0.04 3.68 3.96 2nvbB1 PRO 137 HD3 0.06 0.46 0.37 -0.04 3.65 4.50 2nvbB1 LYS 138 H 0.06 0.13 0.19 -0.55 8.42 8.24 2nvbB1 LYS 138 HA 0.05 0.12 0.33 -0.75 4.32 4.08 2nvbB1 LYS 138 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 2nvbB1 LYS 138 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 2nvbB1 LYS 138 HG2 0.06 -0.06 0.11 -0.04 1.46 1.53 2nvbB1 LYS 138 HG3 0.06 0.04 -0.11 -0.04 1.46 1.41 2nvbB1 LYS 138 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2nvbB1 LYS 138 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2nvbB1 LYS 138 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 2nvbB1 LYS 138 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2nvbB1 GLU 139 H 0.12 -0.00 -0.39 -0.55 8.60 7.78 2nvbB1 GLU 139 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2nvbB1 GLU 139 HB2 0.14 0.00 -0.03 -0.04 2.09 2.16 2nvbB1 GLU 139 HB3 -0.08 0.06 0.10 -0.04 1.99 2.03 2nvbB1 GLU 139 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2nvbB1 GLU 139 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2nvbB1 ILE 140 H 0.08 0.51 -0.54 -0.55 8.25 7.74 2nvbB1 ILE 140 HA 0.04 0.21 0.92 -0.75 4.18 4.60 2nvbB1 ILE 140 HB 0.08 0.09 0.07 -0.04 1.89 2.09 2nvbB1 ILE 140 HG12 0.10 -0.01 -0.07 -0.04 1.49 1.47 2nvbB1 ILE 140 HG13 0.07 0.10 -0.14 -0.04 1.21 1.20 2nvbB1 ILE 140 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 2nvbB1 ILE 140 HD13 0.22 -0.06 -0.25 -0.04 0.88 0.75 2nvbB1 PRO 141 HA 0.03 0.12 0.42 -0.51 4.44 4.49 2nvbB1 PRO 141 HB2 0.02 -0.17 -0.01 -0.04 2.28 2.07 2nvbB1 PRO 141 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2nvbB1 PRO 141 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2nvbB1 PRO 141 HG3 0.01 0.12 0.02 -0.04 2.03 2.14 2nvbB1 PRO 141 HD2 0.03 0.01 0.18 -0.04 3.68 3.85 2nvbB1 PRO 141 HD3 0.02 0.45 0.25 -0.04 3.65 4.33 2nvbB1 LEU 142 H 0.03 0.19 0.14 -0.55 8.37 8.18 2nvbB1 LEU 142 HA 0.03 0.13 0.34 -0.75 4.35 4.10 2nvbB1 LEU 142 HB2 0.03 -0.04 0.10 -0.04 1.64 1.68 2nvbB1 LEU 142 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 2nvbB1 LEU 142 HG 0.03 0.04 0.08 -0.04 1.64 1.75 2nvbB1 LEU 142 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2nvbB1 LEU 142 HD23 0.04 0.02 -0.05 -0.04 0.89 0.87 2nvbB1 GLU 143 H 0.01 0.11 -0.13 -0.55 8.60 8.05 2nvbB1 GLU 143 HA 0.01 0.07 0.24 -0.75 4.29 3.85 2nvbB1 GLU 143 HB2 0.00 0.00 -0.03 -0.04 2.09 2.02 2nvbB1 GLU 143 HB3 -0.01 0.09 -0.03 -0.04 1.99 2.00 2nvbB1 GLU 143 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 2nvbB1 GLU 143 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 2nvbB1 ALA 144 H 0.02 0.15 -0.64 -0.55 8.40 7.38 2nvbB1 ALA 144 HA 0.02 0.11 0.54 -0.75 4.34 4.25 2nvbB1 ALA 144 HB3 0.03 0.03 -0.00 -0.04 1.41 1.44 2nvbB1 ALA 145 H 0.03 0.63 -0.03 -0.55 8.40 8.48 2nvbB1 ALA 145 HA 0.03 0.06 0.33 -0.75 4.34 4.01 2nvbB1 ALA 145 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 2nvbB1 VAL 146 H 0.02 0.54 -0.32 -0.55 8.24 7.93 2nvbB1 VAL 146 HA 0.00 0.07 0.30 -0.75 4.13 3.75 2nvbB1 VAL 146 HB 0.02 -0.01 -0.10 -0.04 2.12 1.99 2nvbB1 VAL 146 HG13 0.01 0.04 -0.27 -0.04 0.97 0.71 2nvbB1 VAL 146 HG23 0.00 -0.05 -0.27 -0.04 0.95 0.60 2nvbB1 MET 147 H -0.00 0.49 -0.78 -0.55 8.47 7.63 2nvbB1 MET 147 HA -0.04 0.03 0.56 -0.75 4.52 4.32 2nvbB1 MET 147 HB2 -0.01 0.32 0.05 -0.04 2.15 2.47 2nvbB1 MET 147 HB3 -0.04 -0.12 0.04 -0.04 2.03 1.88 2nvbB1 MET 147 HG2 -0.00 0.19 -0.07 -0.04 2.63 2.71 2nvbB1 MET 147 HG3 0.01 0.00 -0.14 -0.04 2.56 2.39 2nvbB1 MET 147 HE3 -0.02 -0.02 -0.34 -0.04 2.10 1.68 2nvbB1 ILE 148 H -0.02 0.52 -0.31 -0.55 8.25 7.89 2nvbB1 ILE 148 HA -0.09 -0.03 0.47 -0.75 4.18 3.78 2nvbB1 ILE 148 HB 0.00 0.23 0.10 -0.04 1.89 2.19 2nvbB1 ILE 148 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2nvbB1 ILE 148 HG13 0.00 0.02 0.02 -0.04 1.21 1.22 2nvbB1 ILE 148 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 2nvbB1 ILE 148 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 2nvbB1 PRO 149 HA -0.01 0.07 0.40 -0.51 4.44 4.39 2nvbB1 PRO 149 HB2 -0.03 -0.08 0.14 -0.04 2.28 2.27 2nvbB1 PRO 149 HB3 -0.01 0.30 0.30 -0.04 2.02 2.56 2nvbB1 PRO 149 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 2nvbB1 PRO 149 HG3 -0.00 0.04 -0.06 -0.04 2.03 1.97 2nvbB1 PRO 149 HD2 -0.03 0.25 -0.33 -0.04 3.68 3.54 2nvbB1 PRO 149 HD3 -0.01 0.40 0.16 -0.04 3.65 4.16 2nvbB1 ASP 150 H -0.06 0.05 -0.34 -0.55 8.40 7.50 2nvbB1 ASP 150 HA -0.08 0.28 0.99 -0.75 4.63 5.06 2nvbB1 ASP 150 HB2 0.03 0.10 -0.20 -0.04 2.71 2.59 2nvbB1 ASP 150 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 2nvbB1 MET 151 H -0.08 0.16 0.05 -0.55 8.47 8.05 2nvbB1 MET 151 HA -0.10 -0.00 0.45 -0.75 4.52 4.12 2nvbB1 MET 151 HB2 -0.10 0.29 0.23 -0.04 2.15 2.53 2nvbB1 MET 151 HB3 -0.10 0.00 -0.04 -0.04 2.03 1.85 2nvbB1 MET 151 HG2 -0.06 -0.01 0.08 -0.04 2.63 2.60 2nvbB1 MET 151 HG3 -0.05 0.07 0.02 -0.04 2.56 2.55 2nvbB1 MET 151 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.86 2nvbB1 MET 152 H -0.19 0.59 0.12 -0.55 8.47 8.45 2nvbB1 MET 152 HA -0.62 0.05 0.44 -0.75 4.52 3.64 2nvbB1 MET 152 HB2 -0.27 0.04 -0.04 -0.04 2.15 1.84 2nvbB1 MET 152 HB3 -0.28 0.06 0.06 -0.04 2.03 1.82 2nvbB1 MET 152 HG2 -1.11 0.02 -0.15 -0.04 2.63 1.34 2nvbB1 MET 152 HG3 -1.08 -0.01 -0.03 -0.04 2.56 1.40 2nvbB1 MET 152 HE3 -0.05 -0.02 -0.18 -0.04 2.10 1.81 2nvbB1 THR 153 H -0.18 0.18 -0.36 -0.55 8.28 7.37 2nvbB1 THR 153 HA -0.09 0.10 0.39 -0.75 4.39 4.03 2nvbB1 THR 153 HB -0.05 0.05 -0.03 -0.04 4.32 4.25 2nvbB1 THR 153 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 2nvbB1 THR 154 H -0.12 0.32 -0.41 -0.55 8.28 7.51 2nvbB1 THR 154 HA -0.01 0.10 0.66 -0.75 4.39 4.39 2nvbB1 THR 154 HB -0.08 0.04 0.22 -0.04 4.32 4.46 2nvbB1 THR 154 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 2nvbB1 GLY 155 H -0.09 0.57 0.08 -0.55 8.43 8.44 2nvbB1 GLY 155 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 2nvbB1 GLY 155 HA3 0.01 0.05 0.16 -0.51 4.01 3.72 2nvbB1 PHE 156 H 0.06 0.40 -0.43 -0.55 8.34 7.82 2nvbB1 PHE 156 HA 0.01 0.04 0.39 -0.75 4.62 4.30 2nvbB1 PHE 156 HB2 0.04 0.10 0.02 -0.04 3.15 3.27 2nvbB1 PHE 156 HB3 0.04 -0.04 -0.07 -0.04 3.06 2.96 2nvbB1 PHE 156 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 2nvbB1 PHE 156 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 2nvbB1 PHE 156 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.12 2nvbB1 HIS 157 H 0.22 0.26 -0.53 -0.55 8.41 7.81 2nvbB1 HIS 157 HA 0.08 0.03 0.39 -0.75 4.63 4.38 2nvbB1 HIS 157 HB2 0.04 0.25 0.23 -0.04 3.26 3.74 2nvbB1 HIS 157 HB3 0.03 0.04 -0.01 -0.04 3.20 3.22 2nvbB1 HIS 157 HD2 0.02 0.04 -0.29 -0.04 6.97 6.70 2nvbB1 HIS 157 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.71 2nvbB1 GLY 158 H 0.11 0.41 -0.40 -0.55 8.43 8.00 2nvbB1 GLY 158 HA2 0.00 -0.00 0.23 -0.51 4.01 3.73 2nvbB1 GLY 158 HA3 0.04 0.04 0.21 -0.51 4.01 3.79 2nvbB1 ALA 159 H 0.07 0.36 -0.14 -0.55 8.40 8.14 2nvbB1 ALA 159 HA 0.00 -0.03 0.21 -0.75 4.34 3.77 2nvbB1 ALA 159 HB3 -0.00 0.06 -0.12 -0.04 1.41 1.31 2nvbB1 GLU 160 H 0.01 0.43 -0.49 -0.55 8.60 8.00 2nvbB1 GLU 160 HA -0.02 0.05 0.44 -0.75 4.29 4.01 2nvbB1 GLU 160 HB2 -0.12 0.05 0.13 -0.04 2.09 2.11 2nvbB1 GLU 160 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.85 2nvbB1 GLU 160 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 2nvbB1 GLU 160 HG3 0.09 0.40 -0.00 -0.04 2.34 2.79 2nvbB1 LEU 161 H -0.18 0.73 -0.00 -0.55 8.37 8.37 2nvbB1 LEU 161 HA -0.08 0.01 0.39 -0.75 4.35 3.91 2nvbB1 LEU 161 HB2 -0.10 0.10 0.04 -0.04 1.64 1.64 2nvbB1 LEU 161 HB3 -0.05 -0.10 -0.05 -0.04 1.64 1.40 2nvbB1 LEU 161 HG -0.67 0.13 -0.03 -0.04 1.64 1.03 2nvbB1 LEU 161 HD13 -0.01 -0.05 -0.18 -0.04 0.93 0.65 2nvbB1 LEU 161 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 2nvbB1 ALA 162 H -0.03 0.42 -0.49 -0.55 8.40 7.75 2nvbB1 ALA 162 HA 0.01 -0.02 0.19 -0.75 4.34 3.77 2nvbB1 ALA 162 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 2nvbB1 ASP 163 H -0.01 0.35 -0.53 -0.55 8.40 7.66 2nvbB1 ASP 163 HA 0.00 0.03 0.26 -0.75 4.63 4.16 2nvbB1 ASP 163 HB2 0.01 0.18 -0.06 -0.04 2.71 2.81 2nvbB1 ASP 163 HB3 0.01 -0.07 0.16 -0.04 2.70 2.76 2nvbB1 ILE 164 H -0.00 0.13 -0.18 -0.55 8.25 7.64 2nvbB1 ILE 164 HA 0.00 0.02 0.24 -0.75 4.18 3.69 2nvbB1 ILE 164 HB -0.01 0.04 -0.05 -0.04 1.89 1.82 2nvbB1 ILE 164 HG12 -0.01 0.16 -0.05 -0.04 1.49 1.55 2nvbB1 ILE 164 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.02 2nvbB1 ILE 164 HG23 -0.01 0.00 -0.31 -0.04 0.93 0.57 2nvbB1 ILE 164 HD13 0.01 0.00 -0.24 -0.04 0.88 0.61 2nvbB1 GLU 165 H 0.00 0.09 0.12 -0.55 8.60 8.27 2nvbB1 GLU 165 HA -0.00 0.18 0.89 -0.75 4.29 4.60 2nvbB1 GLU 165 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 2nvbB1 GLU 165 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 2nvbB1 GLU 165 HG2 0.00 0.03 -0.10 -0.04 2.34 2.23 2nvbB1 GLU 165 HG3 0.00 0.15 -0.07 -0.04 2.34 2.38 2nvbB1 LEU 166 H -0.01 0.08 0.13 -0.55 8.37 8.03 2nvbB1 LEU 166 HA -0.01 0.25 0.44 -0.75 4.35 4.27 2nvbB1 LEU 166 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.67 2nvbB1 LEU 166 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2nvbB1 LEU 166 HG -0.01 -0.01 0.14 -0.04 1.64 1.72 2nvbB1 LEU 166 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 2nvbB1 LEU 166 HD23 -0.01 0.04 0.06 -0.04 0.89 0.94 2nvbB1 GLY 167 H -0.01 0.67 0.30 -0.55 8.43 8.86 2nvbB1 GLY 167 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 2nvbB1 GLY 167 HA3 -0.00 0.01 0.47 -0.51 4.01 3.98 2nvbB1 ALA 168 H -0.00 0.68 -0.29 -0.55 8.40 8.24 2nvbB1 ALA 168 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2nvbB1 ALA 168 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2nvbB1 THR 169 H 0.01 0.14 0.24 -0.55 8.28 8.12 2nvbB1 THR 169 HA 0.01 0.42 1.01 -0.75 4.39 5.08 2nvbB1 THR 169 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2nvbB1 THR 169 HG23 0.01 0.02 0.12 -0.04 1.22 1.32 2nvbB1 VAL 170 H 0.01 0.51 0.28 -0.55 8.24 8.50 2nvbB1 VAL 170 HA 0.02 0.16 0.94 -0.75 4.13 4.49 2nvbB1 VAL 170 HB 0.01 -0.02 -0.04 -0.04 2.12 2.04 2nvbB1 VAL 170 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 2nvbB1 VAL 170 HG23 0.01 0.04 -0.21 -0.04 0.95 0.75 2nvbB1 ALA 171 H 0.02 0.71 0.38 -0.55 8.40 8.96 2nvbB1 ALA 171 HA 0.03 0.21 1.00 -0.75 4.34 4.82 2nvbB1 ALA 171 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 2nvbB1 VAL 172 H 0.03 0.57 0.18 -0.55 8.24 8.47 2nvbB1 VAL 172 HA 0.02 0.22 1.06 -0.75 4.13 4.68 2nvbB1 VAL 172 HB 0.03 -0.11 0.07 -0.04 2.12 2.08 2nvbB1 VAL 172 HG13 0.02 0.05 -0.17 -0.04 0.97 0.84 2nvbB1 VAL 172 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 2nvbB1 LEU 173 H 0.01 0.56 0.12 -0.55 8.37 8.52 2nvbB1 LEU 173 HA 0.00 0.03 0.80 -0.75 4.35 4.43 2nvbB1 LEU 173 HB2 0.00 -0.08 0.20 -0.04 1.64 1.72 2nvbB1 LEU 173 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.57 2nvbB1 LEU 173 HG 0.02 0.09 -0.22 -0.04 1.64 1.49 2nvbB1 LEU 173 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 2nvbB1 LEU 173 HD23 0.02 0.01 -0.31 -0.04 0.89 0.57 2nvbB1 GLY 174 H -0.00 0.38 0.20 -0.55 8.43 8.47 2nvbB1 GLY 174 HA2 -0.02 -0.06 0.40 -0.51 4.01 3.82 2nvbB1 GLY 174 HA3 -0.03 0.10 0.61 -0.51 4.01 4.18 2nvbB1 ILE 175 H 0.04 0.11 0.13 -0.55 8.25 7.98 2nvbB1 ILE 175 HA 0.03 0.25 1.04 -0.75 4.18 4.75 2nvbB1 ILE 175 HB 0.07 0.09 0.07 -0.04 1.89 2.08 2nvbB1 ILE 175 HG12 0.07 0.15 -0.28 -0.04 1.49 1.39 2nvbB1 ILE 175 HG13 0.07 -0.11 -0.04 -0.04 1.21 1.09 2nvbB1 ILE 175 HG23 0.06 0.02 -0.22 -0.04 0.93 0.75 2nvbB1 ILE 175 HD13 0.07 0.01 -0.36 -0.04 0.88 0.56 2nvbB1 GLY 176 H 0.00 0.14 -0.28 -0.55 8.43 7.75 2nvbB1 GLY 176 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 2nvbB1 GLY 176 HA3 -0.01 0.05 0.38 -0.51 4.01 3.91 2nvbB1 PRO 177 HA -0.00 0.14 0.39 -0.51 4.44 4.46 2nvbB1 PRO 177 HB2 -0.04 0.01 0.02 -0.04 2.28 2.22 2nvbB1 PRO 177 HB3 -0.02 0.12 0.02 -0.04 2.02 2.10 2nvbB1 PRO 177 HG2 -0.04 -0.17 0.19 -0.04 2.03 1.96 2nvbB1 PRO 177 HG3 -0.04 0.19 0.14 -0.04 2.03 2.28 2nvbB1 PRO 177 HD2 -0.03 0.04 0.30 -0.04 3.68 3.94 2nvbB1 PRO 177 HD3 -0.02 0.34 0.24 -0.04 3.65 4.17 2nvbB1 VAL 178 H -0.04 0.13 -0.05 -0.55 8.24 7.73 2nvbB1 VAL 178 HA -0.06 0.12 0.45 -0.75 4.13 3.89 2nvbB1 VAL 178 HB -0.04 -0.02 0.11 -0.04 2.12 2.13 2nvbB1 VAL 178 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 2nvbB1 VAL 178 HG23 -0.06 0.01 0.07 -0.04 0.95 0.93 2nvbB1 GLY 179 H -0.02 -0.02 -0.27 -0.55 8.43 7.58 2nvbB1 GLY 179 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 2nvbB1 GLY 179 HA3 0.01 0.31 0.42 -0.51 4.01 4.24 2nvbB1 LEU 180 H 0.01 0.67 -0.32 -0.55 8.37 8.18 2nvbB1 LEU 180 HA 0.07 0.00 0.37 -0.75 4.35 4.04 2nvbB1 LEU 180 HB2 -0.01 0.14 0.10 -0.04 1.64 1.84 2nvbB1 LEU 180 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.58 2nvbB1 LEU 180 HG 0.06 0.11 -0.29 -0.04 1.64 1.48 2nvbB1 LEU 180 HD13 0.10 -0.05 -0.21 -0.04 0.93 0.73 2nvbB1 LEU 180 HD23 0.19 0.02 -0.18 -0.04 0.89 0.89 2nvbB1 MET 181 H -0.07 0.51 -0.15 -0.55 8.47 8.22 2nvbB1 MET 181 HA -0.13 0.06 0.44 -0.75 4.52 4.14 2nvbB1 MET 181 HB2 -0.10 0.08 0.22 -0.04 2.15 2.31 2nvbB1 MET 181 HB3 -0.18 -0.06 0.07 -0.04 2.03 1.83 2nvbB1 MET 181 HG2 -0.16 0.08 -0.07 -0.04 2.63 2.43 2nvbB1 MET 181 HG3 -0.22 -0.11 -0.49 -0.04 2.56 1.70 2nvbB1 MET 181 HE3 -0.65 -0.00 -0.23 -0.04 2.10 1.18 2nvbB1 ALA 182 H 0.02 0.36 -0.35 -0.55 8.40 7.89 2nvbB1 ALA 182 HA 0.11 0.31 0.42 -0.75 4.34 4.43 2nvbB1 ALA 182 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 2nvbB1 VAL 183 H 0.04 0.46 -0.18 -0.55 8.24 8.00 2nvbB1 VAL 183 HA 0.04 -0.02 0.30 -0.75 4.13 3.70 2nvbB1 VAL 183 HB 0.09 0.17 0.13 -0.04 2.12 2.47 2nvbB1 VAL 183 HG13 0.09 0.04 -0.35 -0.04 0.97 0.72 2nvbB1 VAL 183 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 2nvbB1 ALA 184 H 0.01 0.41 -0.18 -0.55 8.40 8.10 2nvbB1 ALA 184 HA 0.07 0.28 0.42 -0.75 4.34 4.35 2nvbB1 ALA 184 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2nvbB1 GLY 185 H 0.09 0.46 -0.44 -0.55 8.43 8.00 2nvbB1 GLY 185 HA2 -0.46 -0.01 0.30 -0.51 4.01 3.33 2nvbB1 GLY 185 HA3 -0.04 0.01 0.26 -0.51 4.01 3.73 2nvbB1 ALA 186 H 0.00 0.77 -0.07 -0.55 8.40 8.55 2nvbB1 ALA 186 HA -0.02 -0.03 0.29 -0.75 4.34 3.83 2nvbB1 ALA 186 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2nvbB1 LYS 187 H -0.01 0.59 -0.23 -0.55 8.42 8.21 2nvbB1 LYS 187 HA -0.02 0.01 0.41 -0.75 4.32 3.97 2nvbB1 LYS 187 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 2nvbB1 LYS 187 HB3 -0.01 0.21 0.22 -0.04 1.79 2.17 2nvbB1 LYS 187 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 2nvbB1 LYS 187 HG3 -0.02 -0.06 0.09 -0.04 1.46 1.43 2nvbB1 LYS 187 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2nvbB1 LYS 187 HD3 0.00 0.21 0.02 -0.04 1.68 1.87 2nvbB1 LYS 187 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2nvbB1 LYS 187 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2nvbB1 LEU 188 H -0.11 0.55 -0.18 -0.55 8.37 8.08 2nvbB1 LEU 188 HA -0.08 0.02 0.48 -0.75 4.35 4.02 2nvbB1 LEU 188 HB2 -0.30 0.09 0.13 -0.04 1.64 1.52 2nvbB1 LEU 188 HB3 -0.20 -0.12 0.07 -0.04 1.64 1.35 2nvbB1 LEU 188 HG -0.16 0.20 -0.02 -0.04 1.64 1.62 2nvbB1 LEU 188 HD13 -0.59 -0.06 -0.14 -0.04 0.93 0.10 2nvbB1 LEU 188 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2nvbB1 ARG 189 H -0.06 0.54 -0.44 -0.55 8.46 7.95 2nvbB1 ARG 189 HA -0.04 0.11 0.79 -0.75 4.34 4.44 2nvbB1 ARG 189 HB2 -0.03 0.05 0.01 -0.04 1.90 1.89 2nvbB1 ARG 189 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.74 2nvbB1 ARG 189 HG2 -0.08 0.13 -0.23 -0.04 1.67 1.44 2nvbB1 ARG 189 HG3 -0.04 -0.01 -0.23 -0.04 1.67 1.36 2nvbB1 ARG 189 HD2 -0.06 0.12 -0.20 -0.04 3.22 3.05 2nvbB1 ARG 189 HD3 -0.05 -0.08 -0.16 -0.04 3.22 2.89 2nvbB1 GLY 190 H -0.03 0.43 -0.32 -0.55 8.43 7.96 2nvbB1 GLY 190 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 2nvbB1 GLY 190 HA3 -0.02 -0.01 0.50 -0.51 4.01 3.97 2nvbB1 ALA 191 H -0.02 0.34 -0.05 -0.55 8.40 8.12 2nvbB1 ALA 191 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2nvbB1 ALA 191 HB3 -0.00 -0.02 -0.20 -0.04 1.41 1.15 2nvbB1 GLY 192 H 0.00 0.57 -0.13 -0.55 8.43 8.32 2nvbB1 GLY 192 HA2 -0.00 0.10 0.63 -0.51 4.01 4.23 2nvbB1 GLY 192 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2nvbB1 ARG 193 H 0.01 0.12 0.05 -0.55 8.46 8.09 2nvbB1 ARG 193 HA 0.01 0.08 0.46 -0.75 4.34 4.13 2nvbB1 ARG 193 HB2 0.01 0.03 0.10 -0.04 1.90 1.99 2nvbB1 ARG 193 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 2nvbB1 ARG 193 HG2 0.01 -0.05 -0.29 -0.04 1.67 1.30 2nvbB1 ARG 193 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2nvbB1 ARG 193 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 2nvbB1 ARG 193 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.07 2nvbB1 ILE 194 H 0.02 0.15 0.19 -0.55 8.25 8.06 2nvbB1 ILE 194 HA 0.02 0.34 0.98 -0.75 4.18 4.76 2nvbB1 ILE 194 HB 0.02 0.05 0.09 -0.04 1.89 2.02 2nvbB1 ILE 194 HG12 0.01 -0.07 -0.24 -0.04 1.49 1.16 2nvbB1 ILE 194 HG13 0.01 0.22 -0.59 -0.04 1.21 0.82 2nvbB1 ILE 194 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.61 2nvbB1 ILE 194 HD13 0.01 0.04 -0.15 -0.04 0.88 0.74 2nvbB1 ILE 195 H 0.02 0.65 0.25 -0.55 8.25 8.63 2nvbB1 ILE 195 HA 0.03 0.15 0.95 -0.75 4.18 4.55 2nvbB1 ILE 195 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 2nvbB1 ILE 195 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 2nvbB1 ILE 195 HG13 0.02 -0.00 -0.26 -0.04 1.21 0.93 2nvbB1 ILE 195 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 2nvbB1 ILE 195 HD13 0.02 0.04 -0.20 -0.04 0.88 0.70 2nvbB1 ALA 196 H 0.04 0.54 0.27 -0.55 8.40 8.70 2nvbB1 ALA 196 HA 0.04 0.18 0.84 -0.75 4.34 4.65 2nvbB1 ALA 196 HB3 0.05 0.01 0.02 -0.04 1.41 1.46 2nvbB1 VAL 197 H 0.04 0.56 0.30 -0.55 8.24 8.59 2nvbB1 VAL 197 HA 0.08 0.34 1.11 -0.75 4.13 4.90 2nvbB1 VAL 197 HB 0.02 -0.17 0.26 -0.04 2.12 2.19 2nvbB1 VAL 197 HG13 0.08 0.00 -0.07 -0.04 0.97 0.94 2nvbB1 VAL 197 HG23 0.04 0.04 -0.22 -0.04 0.95 0.77 2nvbB1 GLY 198 H 0.14 0.66 0.29 -0.55 8.43 8.97 2nvbB1 GLY 198 HA2 0.26 0.01 0.41 -0.51 4.01 4.19 2nvbB1 GLY 198 HA3 0.12 0.02 0.39 -0.51 4.01 4.04 2nvbB1 SER 199 H 0.12 -0.08 0.18 -0.55 8.46 8.14 2nvbB1 SER 199 HA -0.00 0.17 0.53 -0.75 4.49 4.43 2nvbB1 SER 199 HB2 -0.15 0.06 0.05 -0.04 3.95 3.87 2nvbB1 SER 199 HB3 -0.29 -0.03 -0.23 -0.04 3.93 3.34 2nvbB1 ARG 200 H 0.06 -0.10 0.17 -0.55 8.46 8.04 2nvbB1 ARG 200 HA 0.01 0.20 0.57 -0.75 4.34 4.36 2nvbB1 ARG 200 HB2 0.04 -0.07 0.22 -0.04 1.90 2.05 2nvbB1 ARG 200 HB3 0.03 -0.16 0.14 -0.04 1.80 1.77 2nvbB1 ARG 200 HG2 0.01 0.24 0.22 -0.04 1.67 2.10 2nvbB1 ARG 200 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 2nvbB1 ARG 200 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2nvbB1 ARG 200 HD3 0.01 0.14 0.02 -0.04 3.22 3.35 2nvbB1 PRO 201 HA 0.01 0.04 0.37 -0.51 4.44 4.36 2nvbB1 PRO 201 HB2 0.01 -0.00 0.12 -0.04 2.28 2.36 2nvbB1 PRO 201 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2nvbB1 PRO 201 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 2nvbB1 PRO 201 HG3 -0.00 0.08 0.14 -0.04 2.03 2.21 2nvbB1 PRO 201 HD2 0.00 0.10 0.29 -0.04 3.68 4.03 2nvbB1 PRO 201 HD3 -0.00 0.37 0.45 -0.04 3.65 4.42 2nvbB1 VAL 202 H 0.02 0.22 -0.12 -0.55 8.24 7.80 2nvbB1 VAL 202 HA 0.01 0.07 0.36 -0.75 4.13 3.82 2nvbB1 VAL 202 HB 0.02 0.02 -0.07 -0.04 2.12 2.05 2nvbB1 VAL 202 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 2nvbB1 VAL 202 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2nvbB1 CYS 203 H 0.03 0.13 -0.37 -0.55 8.50 7.74 2nvbB1 CYS 203 HA 0.05 0.10 0.44 -0.75 4.58 4.42 2nvbB1 CYS 203 HB2 0.05 -0.01 0.15 -0.04 2.97 3.12 2nvbB1 CYS 203 HB3 0.05 0.22 0.09 -0.04 2.97 3.29 2nvbB1 VAL 204 H 0.04 0.51 -0.10 -0.55 8.24 8.14 2nvbB1 VAL 204 HA 0.05 -0.02 0.29 -0.75 4.13 3.70 2nvbB1 VAL 204 HB 0.03 0.10 0.05 -0.04 2.12 2.26 2nvbB1 VAL 204 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 2nvbB1 VAL 204 HG23 0.04 0.00 -0.31 -0.04 0.95 0.64 2nvbB1 ASP 205 H 0.03 0.64 -0.10 -0.55 8.40 8.42 2nvbB1 ASP 205 HA 0.03 0.02 0.35 -0.75 4.63 4.27 2nvbB1 ASP 205 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 2nvbB1 ASP 205 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 2nvbB1 ALA 206 H 0.05 0.33 -0.44 -0.55 8.40 7.79 2nvbB1 ALA 206 HA 0.01 0.03 0.37 -0.75 4.34 4.00 2nvbB1 ALA 206 HB3 0.12 0.06 0.07 -0.04 1.41 1.62 2nvbB1 ALA 207 H 0.10 0.49 -0.16 -0.55 8.40 8.29 2nvbB1 ALA 207 HA 0.20 0.03 0.42 -0.75 4.34 4.24 2nvbB1 ALA 207 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 2nvbB1 LYS 208 H 0.07 0.53 -0.09 -0.55 8.42 8.38 2nvbB1 LYS 208 HA 0.05 0.15 0.37 -0.75 4.32 4.14 2nvbB1 LYS 208 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 2nvbB1 LYS 208 HB3 0.03 0.01 -0.00 -0.04 1.79 1.79 2nvbB1 LYS 208 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 2nvbB1 LYS 208 HG3 0.04 0.11 -0.01 -0.04 1.46 1.57 2nvbB1 LYS 208 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.58 2nvbB1 LYS 208 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2nvbB1 LYS 208 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 2nvbB1 LYS 208 HE3 0.03 -0.05 -0.16 -0.04 2.99 2.76 2nvbB1 TYR 209 H 0.12 0.37 -0.39 -0.55 8.29 7.84 2nvbB1 TYR 209 HA -0.08 0.03 0.39 -0.75 4.56 4.16 2nvbB1 TYR 209 HB2 -0.13 -0.05 0.08 -0.04 3.06 2.92 2nvbB1 TYR 209 HB3 -0.25 0.12 0.14 -0.04 2.98 2.95 2nvbB1 TYR 209 HD2 -0.78 0.02 -0.10 -0.04 7.15 6.25 2nvbB1 TYR 209 HE2 -0.30 -0.02 -0.02 -0.04 6.85 6.46 2nvbB1 TYR 210 H 0.14 0.38 -0.13 -0.55 8.29 8.13 2nvbB1 TYR 210 HA -0.15 0.12 0.71 -0.75 4.56 4.48 2nvbB1 TYR 210 HB2 0.09 0.00 0.11 -0.04 3.06 3.22 2nvbB1 TYR 210 HB3 0.06 -0.09 0.08 -0.04 2.98 2.99 2nvbB1 TYR 210 HD2 0.11 0.05 -0.03 -0.04 7.15 7.23 2nvbB1 TYR 210 HE2 0.17 -0.08 -0.15 -0.04 6.85 6.75 2nvbB1 GLY 211 H 0.03 0.29 -0.40 -0.55 8.43 7.80 2nvbB1 GLY 211 HA2 -0.01 0.03 0.18 -0.51 4.01 3.70 2nvbB1 GLY 211 HA3 0.03 0.17 0.83 -0.51 4.01 4.54 2nvbB1 ALA 212 H 0.07 0.52 0.02 -0.55 8.40 8.47 2nvbB1 ALA 212 HA 0.04 0.02 0.40 -0.75 4.34 4.05 2nvbB1 ALA 212 HB3 0.05 -0.03 -0.17 -0.04 1.41 1.22 2nvbB1 THR 213 H 0.02 0.51 0.47 -0.55 8.28 8.74 2nvbB1 THR 213 HA 0.01 0.21 0.91 -0.75 4.39 4.77 2nvbB1 THR 213 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 2nvbB1 THR 213 HG23 0.01 0.08 0.01 -0.04 1.22 1.28 2nvbB1 ASP 214 H 0.03 0.33 0.37 -0.55 8.40 8.58 2nvbB1 ASP 214 HA 0.02 0.17 0.68 -0.75 4.63 4.74 2nvbB1 ASP 214 HB2 0.02 -0.10 -0.04 -0.04 2.71 2.56 2nvbB1 ASP 214 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2nvbB1 ILE 215 H 0.03 0.25 0.10 -0.55 8.25 8.08 2nvbB1 ILE 215 HA 0.04 0.30 1.00 -0.75 4.18 4.76 2nvbB1 ILE 215 HB 0.03 -0.00 0.03 -0.04 1.89 1.90 2nvbB1 ILE 215 HG12 0.04 -0.04 -0.11 -0.04 1.49 1.33 2nvbB1 ILE 215 HG13 0.05 0.02 -0.02 -0.04 1.21 1.21 2nvbB1 ILE 215 HG23 0.04 -0.03 -0.30 -0.04 0.93 0.59 2nvbB1 ILE 215 HD13 0.04 0.02 -0.50 -0.04 0.88 0.39 2nvbB1 VAL 216 H 0.05 0.72 0.25 -0.55 8.24 8.71 2nvbB1 VAL 216 HA 0.04 0.18 0.93 -0.75 4.13 4.52 2nvbB1 VAL 216 HB 0.05 -0.02 0.02 -0.04 2.12 2.13 2nvbB1 VAL 216 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.69 2nvbB1 VAL 216 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 2nvbB1 ASN 217 H 0.03 0.22 0.12 -0.55 8.53 8.36 2nvbB1 ASN 217 HA 0.07 0.47 0.93 -0.75 4.76 5.47 2nvbB1 ASN 217 HB2 -0.00 0.07 0.04 -0.04 2.88 2.95 2nvbB1 ASN 217 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.81 2nvbB1 ASN 217 HD21 -0.10 0.00 0.01 -0.04 7.03 6.91 2nvbB1 ASN 217 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 2nvbB1 TYR 218 H 0.24 0.24 0.08 -0.55 8.29 8.29 2nvbB1 TYR 218 HA 0.01 0.22 0.55 -0.75 4.56 4.59 2nvbB1 TYR 218 HB2 0.01 -0.03 0.19 -0.04 3.06 3.19 2nvbB1 TYR 218 HB3 0.01 -0.00 0.07 -0.04 2.98 3.02 2nvbB1 TYR 218 HD2 0.01 0.03 0.04 -0.04 7.15 7.20 2nvbB1 TYR 218 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.69 2nvbB1 LYS 219 H -0.06 0.40 -0.78 -0.55 8.42 7.42 2nvbB1 LYS 219 HA -0.07 0.11 0.54 -0.75 4.32 4.14 2nvbB1 LYS 219 HB2 -0.18 0.01 -0.06 -0.04 1.87 1.60 2nvbB1 LYS 219 HB3 -0.12 0.03 0.15 -0.04 1.79 1.81 2nvbB1 LYS 219 HG2 -0.27 0.08 -0.00 -0.04 1.46 1.23 2nvbB1 LYS 219 HG3 -0.74 -0.14 -0.77 -0.04 1.46 -0.23 2nvbB1 LYS 219 HD2 -0.29 -0.01 -0.09 -0.04 1.69 1.26 2nvbB1 LYS 219 HD3 -0.18 0.03 -0.03 -0.04 1.68 1.47 2nvbB1 LYS 219 HE2 -0.25 0.03 -0.04 -0.04 2.99 2.69 2nvbB1 LYS 219 HE3 -0.83 -0.08 -0.11 -0.04 2.99 1.93 2nvbB1 ASP 220 H -0.00 0.26 0.15 -0.55 8.40 8.27 2nvbB1 ASP 220 HA -0.01 0.16 0.69 -0.75 4.63 4.71 2nvbB1 ASP 220 HB2 0.01 0.11 0.11 -0.04 2.71 2.89 2nvbB1 ASP 220 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2nvbB1 GLY 221 H 0.01 -0.01 0.00 -0.55 8.43 7.89 2nvbB1 GLY 221 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 2nvbB1 GLY 221 HA3 0.02 0.27 0.82 -0.51 4.01 4.61 2nvbB1 PRO 222 HA 0.05 0.04 0.47 -0.51 4.44 4.50 2nvbB1 PRO 222 HB2 0.03 -0.10 0.02 -0.04 2.28 2.19 2nvbB1 PRO 222 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2nvbB1 PRO 222 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 2nvbB1 PRO 222 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 2nvbB1 PRO 222 HD2 0.02 0.14 0.18 -0.04 3.68 3.97 2nvbB1 PRO 222 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 2nvbB1 ILE 223 H 0.06 0.13 0.14 -0.55 8.25 8.02 2nvbB1 ILE 223 HA 0.06 0.12 0.26 -0.75 4.18 3.86 2nvbB1 ILE 223 HB 0.03 -0.07 0.10 -0.04 1.89 1.91 2nvbB1 ILE 223 HG12 0.07 -0.04 0.11 -0.04 1.49 1.58 2nvbB1 ILE 223 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 2nvbB1 ILE 223 HG23 0.03 0.03 -0.19 -0.04 0.93 0.76 2nvbB1 ILE 223 HD13 0.13 0.02 -0.12 -0.04 0.88 0.87 2nvbB1 GLU 224 H 0.03 0.06 -0.10 -0.55 8.60 8.04 2nvbB1 GLU 224 HA 0.03 0.12 0.22 -0.75 4.29 3.90 2nvbB1 GLU 224 HB2 0.02 0.11 -0.11 -0.04 2.09 2.07 2nvbB1 GLU 224 HB3 0.03 0.11 0.03 -0.04 1.99 2.11 2nvbB1 GLU 224 HG2 0.03 -0.17 -0.06 -0.04 2.34 2.10 2nvbB1 GLU 224 HG3 0.02 0.09 -0.03 -0.04 2.34 2.38 2nvbB1 SER 225 H 0.03 0.03 -0.36 -0.55 8.46 7.61 2nvbB1 SER 225 HA 0.02 0.06 0.30 -0.75 4.49 4.12 2nvbB1 SER 225 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 2nvbB1 SER 225 HB3 0.02 0.11 0.05 -0.04 3.93 4.07 2nvbB1 GLN 226 H 0.03 0.41 -0.16 -0.55 8.47 8.21 2nvbB1 GLN 226 HA 0.02 0.05 0.41 -0.75 4.36 4.08 2nvbB1 GLN 226 HB2 0.04 0.04 0.07 -0.04 2.15 2.25 2nvbB1 GLN 226 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 2nvbB1 GLN 226 HG2 0.02 -0.00 -0.05 -0.04 2.40 2.33 2nvbB1 GLN 226 HG3 0.03 0.15 -0.19 -0.04 2.39 2.34 2nvbB1 GLN 226 HE21 0.03 0.16 -0.02 -0.04 6.97 7.11 2nvbB1 GLN 226 HE22 0.04 0.07 -0.40 -0.04 7.69 7.36 2nvbB1 ILE 227 H 0.03 0.61 -0.10 -0.55 8.25 8.24 2nvbB1 ILE 227 HA 0.02 0.02 0.39 -0.75 4.18 3.86 2nvbB1 ILE 227 HB 0.03 0.08 -0.02 -0.04 1.89 1.93 2nvbB1 ILE 227 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.36 2nvbB1 ILE 227 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.10 2nvbB1 ILE 227 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 2nvbB1 ILE 227 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.67 2nvbB1 MET 228 H 0.02 0.64 -0.16 -0.55 8.47 8.43 2nvbB1 MET 228 HA 0.02 0.02 0.37 -0.75 4.52 4.18 2nvbB1 MET 228 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 2nvbB1 MET 228 HB3 0.02 -0.06 0.01 -0.04 2.03 1.95 2nvbB1 MET 228 HG2 0.02 0.10 -0.04 -0.04 2.63 2.67 2nvbB1 MET 228 HG3 0.02 -0.04 -0.07 -0.04 2.56 2.42 2nvbB1 MET 228 HE3 0.02 0.03 -0.15 -0.04 2.10 1.97 2nvbB1 ASN 229 H 0.02 0.37 -0.45 -0.55 8.53 7.92 2nvbB1 ASN 229 HA 0.01 0.05 0.62 -0.75 4.76 4.69 2nvbB1 ASN 229 HB2 0.02 0.17 0.23 -0.04 2.88 3.25 2nvbB1 ASN 229 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 2nvbB1 ASN 229 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.85 2nvbB1 ASN 229 HD22 0.02 0.20 -0.10 -0.04 7.74 7.81 2nvbB1 LEU 230 H 0.02 0.43 0.02 -0.55 8.37 8.29 2nvbB1 LEU 230 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2nvbB1 LEU 230 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2nvbB1 LEU 230 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.60 2nvbB1 LEU 230 HG 0.02 0.16 0.01 -0.04 1.64 1.79 2nvbB1 LEU 230 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 2nvbB1 LEU 230 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2nvbB1 THR 231 H 0.02 0.35 -0.36 -0.55 8.28 7.74 2nvbB1 THR 231 HA 0.01 0.18 0.66 -0.75 4.39 4.48 2nvbB1 THR 231 HB 0.01 0.08 0.13 -0.04 4.32 4.50 2nvbB1 THR 231 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.98 2nvbB1 GLU 232 H 0.01 0.26 -0.62 -0.55 8.60 7.70 2nvbB1 GLU 232 HA 0.01 0.05 0.37 -0.75 4.29 3.96 2nvbB1 GLU 232 HB2 0.01 0.13 -0.29 -0.04 2.09 1.89 2nvbB1 GLU 232 HB3 0.01 -0.05 0.22 -0.04 1.99 2.12 2nvbB1 GLU 232 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2nvbB1 GLU 232 HG3 0.01 0.14 -0.09 -0.04 2.34 2.36 2nvbB1 GLY 233 H 0.01 0.70 0.05 -0.55 8.43 8.64 2nvbB1 GLY 233 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 2nvbB1 GLY 233 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 2nvbB1 LYS 234 H 0.01 0.42 -0.65 -0.55 8.42 7.65 2nvbB1 LYS 234 HA 0.01 0.06 0.55 -0.75 4.32 4.18 2nvbB1 LYS 234 HB2 0.01 0.24 0.14 -0.04 1.87 2.22 2nvbB1 LYS 234 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2nvbB1 LYS 234 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2nvbB1 LYS 234 HG3 0.01 0.07 0.05 -0.04 1.46 1.54 2nvbB1 LYS 234 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2nvbB1 LYS 234 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2nvbB1 LYS 234 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2nvbB1 LYS 234 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2nvbB1 GLY 235 H 0.01 -0.09 -0.21 -0.55 8.43 7.60 2nvbB1 GLY 235 HA2 0.02 -0.07 0.20 -0.51 4.01 3.65 2nvbB1 GLY 235 HA3 0.02 0.20 0.50 -0.51 4.01 4.22 2nvbB1 VAL 236 H 0.02 0.62 0.35 -0.55 8.24 8.68 2nvbB1 VAL 236 HA 0.02 0.17 0.88 -0.75 4.13 4.44 2nvbB1 VAL 236 HB 0.02 0.06 0.02 -0.04 2.12 2.18 2nvbB1 VAL 236 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 2nvbB1 VAL 236 HG23 0.03 0.03 -0.35 -0.04 0.95 0.62 2nvbB1 ASP 237 H 0.02 0.60 0.35 -0.55 8.40 8.82 2nvbB1 ASP 237 HA 0.02 0.14 0.62 -0.75 4.63 4.65 2nvbB1 ASP 237 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2nvbB1 ASP 237 HB3 0.01 0.04 0.06 -0.04 2.70 2.78 2nvbB1 ALA 238 H 0.02 0.22 0.16 -0.55 8.40 8.25 2nvbB1 ALA 238 HA 0.03 0.18 0.60 -0.75 4.34 4.40 2nvbB1 ALA 238 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 2nvbB1 ALA 239 H 0.04 0.76 0.36 -0.55 8.40 9.01 2nvbB1 ALA 239 HA 0.03 0.24 1.07 -0.75 4.34 4.93 2nvbB1 ALA 239 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 2nvbB1 ILE 240 H 0.02 0.68 0.30 -0.55 8.25 8.70 2nvbB1 ILE 240 HA 0.03 0.36 0.97 -0.75 4.18 4.78 2nvbB1 ILE 240 HB 0.02 -0.10 0.17 -0.04 1.89 1.95 2nvbB1 ILE 240 HG12 0.02 0.11 -0.25 -0.04 1.49 1.33 2nvbB1 ILE 240 HG13 0.02 -0.05 -0.21 -0.04 1.21 0.93 2nvbB1 ILE 240 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 2nvbB1 ILE 240 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 2nvbB1 ILE 241 H 0.04 0.41 0.15 -0.55 8.25 8.29 2nvbB1 ILE 241 HA 0.02 0.02 0.60 -0.75 4.18 4.07 2nvbB1 ILE 241 HB 0.07 -0.03 0.20 -0.04 1.89 2.09 2nvbB1 ILE 241 HG12 0.12 -0.06 -0.13 -0.04 1.49 1.39 2nvbB1 ILE 241 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 2nvbB1 ILE 241 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2nvbB1 ILE 241 HD13 0.06 0.03 -0.11 -0.04 0.88 0.82 2nvbB1 ALA 242 H -0.02 0.70 0.45 -0.55 8.40 8.99 2nvbB1 ALA 242 HA -0.04 0.04 0.75 -0.75 4.34 4.33 2nvbB1 ALA 242 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 2nvbB1 GLY 243 H -0.08 0.16 0.16 -0.55 8.43 8.13 2nvbB1 GLY 243 HA2 -0.12 0.03 0.35 -0.51 4.01 3.76 2nvbB1 GLY 243 HA3 -0.07 0.09 0.71 -0.51 4.01 4.23 2nvbB1 GLY 244 H -0.07 0.14 0.17 -0.55 8.43 8.13 2nvbB1 GLY 244 HA2 -0.09 0.00 0.34 -0.51 4.01 3.75 2nvbB1 GLY 244 HA3 -0.07 0.17 0.89 -0.51 4.01 4.49 2nvbB1 ASN 245 H -0.02 0.06 0.11 -0.55 8.53 8.14 2nvbB1 ASN 245 HA 0.04 0.18 0.41 -0.75 4.76 4.64 2nvbB1 ASN 245 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2nvbB1 ASN 245 HB3 0.02 -0.21 0.26 -0.04 2.79 2.82 2nvbB1 ASN 245 HD21 0.02 0.09 0.04 -0.04 7.03 7.14 2nvbB1 ASN 245 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.73 2nvbB1 ALA 246 H 0.03 0.15 0.20 -0.55 8.40 8.24 2nvbB1 ALA 246 HA -0.03 0.23 0.61 -0.75 4.34 4.39 2nvbB1 ALA 246 HB3 -0.07 0.05 0.18 -0.04 1.41 1.53 2nvbB1 ASP 247 H -0.00 0.05 0.03 -0.55 8.40 7.94 2nvbB1 ASP 247 HA -0.04 0.11 0.39 -0.75 4.63 4.34 2nvbB1 ASP 247 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 2nvbB1 ASP 247 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 2nvbB1 ILE 248 H 0.06 0.25 -0.98 -0.55 8.25 7.03 2nvbB1 ILE 248 HA 0.01 -0.00 0.36 -0.75 4.18 3.80 2nvbB1 ILE 248 HB 0.05 -0.11 -0.05 -0.04 1.89 1.74 2nvbB1 ILE 248 HG12 -0.01 0.33 0.11 -0.04 1.49 1.89 2nvbB1 ILE 248 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.16 2nvbB1 ILE 248 HG23 0.22 0.05 -0.22 -0.04 0.93 0.94 2nvbB1 ILE 248 HD13 -0.04 -0.05 0.05 -0.04 0.88 0.81 2nvbB1 MET 249 H 0.00 0.40 -0.21 -0.55 8.47 8.11 2nvbB1 MET 249 HA 0.02 0.07 0.36 -0.75 4.52 4.21 2nvbB1 MET 249 HB2 -0.12 0.01 0.06 -0.04 2.15 2.05 2nvbB1 MET 249 HB3 -0.12 0.04 0.06 -0.04 2.03 1.97 2nvbB1 MET 249 HG2 -0.18 0.03 -0.20 -0.04 2.63 2.24 2nvbB1 MET 249 HG3 -0.13 0.01 -0.32 -0.04 2.56 2.09 2nvbB1 MET 249 HE3 -0.10 0.01 -0.08 -0.04 2.10 1.90 2nvbB1 ALA 250 H -0.04 0.14 -0.29 -0.55 8.40 7.66 2nvbB1 ALA 250 HA -0.03 0.10 0.41 -0.75 4.34 4.06 2nvbB1 ALA 250 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 2nvbB1 THR 251 H 0.00 0.27 -0.26 -0.55 8.28 7.75 2nvbB1 THR 251 HA 0.02 -0.02 0.40 -0.75 4.39 4.03 2nvbB1 THR 251 HB 0.01 0.20 0.14 -0.04 4.32 4.63 2nvbB1 THR 251 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.08 2nvbB1 ALA 252 H 0.02 0.50 -0.17 -0.55 8.40 8.20 2nvbB1 ALA 252 HA 0.03 -0.02 0.31 -0.75 4.34 3.90 2nvbB1 ALA 252 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 2nvbB1 VAL 253 H 0.02 0.42 -0.13 -0.55 8.24 8.00 2nvbB1 VAL 253 HA 0.11 0.11 0.30 -0.75 4.13 3.90 2nvbB1 VAL 253 HB 0.04 -0.06 0.03 -0.04 2.12 2.09 2nvbB1 VAL 253 HG13 0.27 0.02 -0.18 -0.04 0.97 1.04 2nvbB1 VAL 253 HG23 -0.05 0.06 -0.01 -0.04 0.95 0.91 2nvbB1 LYS 254 H 0.04 0.27 -0.47 -0.55 8.42 7.70 2nvbB1 LYS 254 HA 0.06 0.14 0.60 -0.75 4.32 4.37 2nvbB1 LYS 254 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 2nvbB1 LYS 254 HB3 0.03 -0.08 0.02 -0.04 1.79 1.73 2nvbB1 LYS 254 HG2 0.04 -0.08 -0.00 -0.04 1.46 1.38 2nvbB1 LYS 254 HG3 0.04 0.17 0.03 -0.04 1.46 1.65 2nvbB1 LYS 254 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.55 2nvbB1 LYS 254 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 2nvbB1 LYS 254 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.87 2nvbB1 LYS 254 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 2nvbB1 ILE 255 H 0.04 0.36 -0.10 -0.55 8.25 7.99 2nvbB1 ILE 255 HA 0.03 0.11 0.57 -0.75 4.18 4.14 2nvbB1 ILE 255 HB 0.03 -0.08 -0.01 -0.04 1.89 1.79 2nvbB1 ILE 255 HG12 0.03 0.13 0.06 -0.04 1.49 1.67 2nvbB1 ILE 255 HG13 0.04 0.16 -0.25 -0.04 1.21 1.12 2nvbB1 ILE 255 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 2nvbB1 ILE 255 HD13 0.03 -0.06 -0.16 -0.04 0.88 0.64 2nvbB1 VAL 256 H 0.05 0.30 -0.29 -0.55 8.24 7.76 2nvbB1 VAL 256 HA 0.04 0.08 0.91 -0.75 4.13 4.40 2nvbB1 VAL 256 HB 0.04 0.02 -0.22 -0.04 2.12 1.92 2nvbB1 VAL 256 HG13 0.05 0.08 -0.16 -0.04 0.97 0.90 2nvbB1 VAL 256 HG23 0.08 0.08 -0.34 -0.04 0.95 0.73 2nvbB1 LYS 257 H 0.03 0.48 0.20 -0.55 8.42 8.58 2nvbB1 LYS 257 HA 0.02 0.07 0.43 -0.75 4.32 4.08 2nvbB1 LYS 257 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 2nvbB1 LYS 257 HB3 0.02 0.19 0.14 -0.04 1.79 2.09 2nvbB1 LYS 257 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 2nvbB1 LYS 257 HG3 0.01 0.15 -0.28 -0.04 1.46 1.30 2nvbB1 LYS 257 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.50 2nvbB1 LYS 257 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2nvbB1 LYS 257 HE2 0.01 0.21 -0.16 -0.04 2.99 3.00 2nvbB1 LYS 257 HE3 0.01 0.05 -0.52 -0.04 2.99 2.48 2nvbB1 PRO 258 HA 0.01 0.13 0.50 -0.51 4.44 4.56 2nvbB1 PRO 258 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.30 2nvbB1 PRO 258 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2nvbB1 PRO 258 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.05 2nvbB1 PRO 258 HG3 -0.00 0.03 0.12 -0.04 2.03 2.14 2nvbB1 PRO 258 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 2nvbB1 PRO 258 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 2nvbB1 GLY 259 H 0.04 0.26 0.03 -0.55 8.43 8.21 2nvbB1 GLY 259 HA2 0.05 0.06 0.46 -0.51 4.01 4.07 2nvbB1 GLY 259 HA3 -0.01 0.00 0.60 -0.51 4.01 4.10 2nvbB1 GLY 260 H 0.04 0.34 -0.25 -0.55 8.43 8.02 2nvbB1 GLY 260 HA2 0.03 0.15 0.70 -0.51 4.01 4.38 2nvbB1 GLY 260 HA3 0.04 0.05 0.28 -0.51 4.01 3.88 2nvbB1 THR 261 H 0.04 0.31 0.34 -0.55 8.28 8.42 2nvbB1 THR 261 HA 0.08 0.25 1.19 -0.75 4.39 5.15 2nvbB1 THR 261 HB 0.03 0.13 0.11 -0.04 4.32 4.55 2nvbB1 THR 261 HG23 0.04 -0.01 -0.37 -0.04 1.22 0.84 2nvbB1 ILE 262 H 0.08 0.95 0.30 -0.55 8.25 9.03 2nvbB1 ILE 262 HA 0.05 0.17 0.96 -0.75 4.18 4.60 2nvbB1 ILE 262 HB 0.06 -0.01 0.29 -0.04 1.89 2.19 2nvbB1 ILE 262 HG12 0.10 0.11 -0.25 -0.04 1.49 1.41 2nvbB1 ILE 262 HG13 0.07 -0.07 -0.18 -0.04 1.21 0.99 2nvbB1 ILE 262 HG23 0.04 -0.04 -0.09 -0.04 0.93 0.79 2nvbB1 ILE 262 HD13 0.06 0.02 -0.27 -0.04 0.88 0.65 2nvbB1 ALA 263 H 0.03 0.61 0.21 -0.55 8.40 8.70 2nvbB1 ALA 263 HA 0.03 0.12 0.88 -0.75 4.34 4.61 2nvbB1 ALA 263 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 2nvbB1 ASN 264 H 0.05 1.07 0.35 -0.55 8.53 9.46 2nvbB1 ASN 264 HA 0.05 0.07 1.12 -0.75 4.76 5.26 2nvbB1 ASN 264 HB2 0.13 -0.06 0.08 -0.04 2.88 2.98 2nvbB1 ASN 264 HB3 0.11 0.15 0.31 -0.04 2.79 3.32 2nvbB1 ASN 264 HD21 0.17 0.42 -0.12 -0.04 7.03 7.46 2nvbB1 ASN 264 HD22 0.16 -0.09 -0.13 -0.04 7.74 7.64 2nvbB1 VAL 265 H 0.01 0.40 0.35 -0.55 8.24 8.45 2nvbB1 VAL 265 HA 0.05 0.24 0.82 -0.75 4.13 4.49 2nvbB1 VAL 265 HB 0.02 -0.06 0.09 -0.04 2.12 2.12 2nvbB1 VAL 265 HG13 0.07 0.03 -0.22 -0.04 0.97 0.81 2nvbB1 VAL 265 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 2nvbB1 ASN 266 H -0.05 -0.02 0.12 -0.55 8.53 8.03 2nvbB1 ASN 266 HA -0.11 0.06 0.38 -0.75 4.76 4.34 2nvbB1 ASN 266 HB2 -0.18 -0.13 -0.18 -0.04 2.88 2.35 2nvbB1 ASN 266 HB3 -0.47 0.02 -0.11 -0.04 2.79 2.19 2nvbB1 ASN 266 HD21 -0.58 0.09 -0.21 -0.04 7.03 6.29 2nvbB1 ASN 266 HD22 -1.37 0.01 -0.25 -0.04 7.74 6.08 2nvbB1 TYR 267 H -0.07 0.13 0.03 -0.55 8.29 7.83 2nvbB1 TYR 267 HA -0.05 0.18 0.77 -0.75 4.56 4.70 2nvbB1 TYR 267 HB2 -0.02 0.10 -0.08 -0.04 3.06 3.02 2nvbB1 TYR 267 HB3 -0.03 -0.10 0.07 -0.04 2.98 2.88 2nvbB1 TYR 267 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.05 2nvbB1 TYR 267 HE2 0.24 0.10 -0.08 -0.04 6.85 7.07 2nvbB1 PHE 268 H 0.23 0.22 -0.04 -0.55 8.34 8.20 2nvbB1 PHE 268 HA -0.09 -0.02 0.52 -0.75 4.62 4.27 2nvbB1 PHE 268 HB2 0.04 0.07 0.04 -0.04 3.15 3.27 2nvbB1 PHE 268 HB3 -0.03 0.05 -0.02 -0.04 3.06 3.02 2nvbB1 PHE 268 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 2nvbB1 PHE 268 HE2 -0.00 0.10 -0.06 -0.04 7.38 7.38 2nvbB1 PHE 268 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 2nvbB1 GLY 269 H -0.30 0.05 0.19 -0.55 8.43 7.82 2nvbB1 GLY 269 HA2 -0.13 0.24 0.75 -0.51 4.01 4.36 2nvbB1 GLY 269 HA3 -0.52 -0.04 0.27 -0.51 4.01 3.21 2nvbB1 GLU 270 H -0.05 0.01 0.07 -0.55 8.60 8.09 2nvbB1 GLU 270 HA -0.02 0.33 0.97 -0.75 4.29 4.80 2nvbB1 GLU 270 HB2 -0.04 -0.11 0.01 -0.04 2.09 1.92 2nvbB1 GLU 270 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.95 2nvbB1 GLU 270 HG2 -0.04 0.21 -0.08 -0.04 2.34 2.39 2nvbB1 GLU 270 HG3 -0.11 -0.11 -0.30 -0.04 2.34 1.78 2nvbB1 GLY 271 H -0.01 0.12 0.09 -0.55 8.43 8.09 2nvbB1 GLY 271 HA2 -0.02 -0.07 0.42 -0.51 4.01 3.83 2nvbB1 GLY 271 HA3 -0.03 0.14 0.68 -0.51 4.01 4.29 2nvbB1 GLU 272 H -0.03 0.01 0.17 -0.55 8.60 8.21 2nvbB1 GLU 272 HA -0.02 0.21 0.62 -0.75 4.29 4.35 2nvbB1 GLU 272 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 2nvbB1 GLU 272 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.95 2nvbB1 GLU 272 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.23 2nvbB1 GLU 272 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 2nvbB1 VAL 273 H -0.06 -0.04 0.09 -0.55 8.24 7.68 2nvbB1 VAL 273 HA -0.09 0.33 0.90 -0.75 4.13 4.51 2nvbB1 VAL 273 HB -0.09 0.02 -0.00 -0.04 2.12 2.01 2nvbB1 VAL 273 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 2nvbB1 VAL 273 HG23 -0.06 -0.04 -0.17 -0.04 0.95 0.63 2nvbB1 LEU 274 H -0.15 0.31 0.06 -0.55 8.37 8.05 2nvbB1 LEU 274 HA -0.22 0.05 0.75 -0.75 4.35 4.18 2nvbB1 LEU 274 HB2 -0.26 0.03 0.08 -0.04 1.64 1.45 2nvbB1 LEU 274 HB3 -0.38 0.03 0.02 -0.04 1.64 1.27 2nvbB1 LEU 274 HG -0.29 0.02 -0.22 -0.04 1.64 1.11 2nvbB1 LEU 274 HD13 -0.82 0.01 -0.05 -0.04 0.93 0.02 2nvbB1 LEU 274 HD23 -0.47 0.08 -0.14 -0.04 0.89 0.33 2nvbB1 ASP 275 H -0.13 0.06 -0.04 -0.55 8.40 7.74 2nvbB1 ASP 275 HA -0.12 0.12 0.47 -0.75 4.63 4.35 2nvbB1 ASP 275 HB2 -0.07 -0.08 0.03 -0.04 2.71 2.55 2nvbB1 ASP 275 HB3 -0.07 0.04 -0.14 -0.04 2.70 2.49 2nvbB1 VAL 276 H -0.13 0.18 0.10 -0.55 8.24 7.84 2nvbB1 VAL 276 HA -0.19 0.22 0.78 -0.75 4.13 4.18 2nvbB1 VAL 276 HB -0.29 -0.05 0.09 -0.04 2.12 1.83 2nvbB1 VAL 276 HG13 -0.75 0.03 -0.20 -0.04 0.97 0.00 2nvbB1 VAL 276 HG23 -0.37 0.04 -0.15 -0.04 0.95 0.43 2nvbB1 PRO 277 HA 0.01 -0.02 0.39 -0.51 4.44 4.30 2nvbB1 PRO 277 HB2 0.08 0.02 0.00 -0.04 2.28 2.34 2nvbB1 PRO 277 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 2nvbB1 PRO 277 HG2 0.02 0.23 0.07 -0.04 2.03 2.30 2nvbB1 PRO 277 HG3 -0.01 -0.03 0.01 -0.04 2.03 1.96 2nvbB1 PRO 277 HD2 -0.05 0.20 0.08 -0.04 3.68 3.87 2nvbB1 PRO 277 HD3 -0.08 0.22 0.06 -0.04 3.65 3.81 2nvbB1 ARG 278 H 0.04 0.13 0.21 -0.55 8.46 8.29 2nvbB1 ARG 278 HA 0.16 0.16 0.29 -0.75 4.34 4.19 2nvbB1 ARG 278 HB2 0.05 0.07 0.15 -0.04 1.90 2.13 2nvbB1 ARG 278 HB3 0.05 -0.08 0.15 -0.04 1.80 1.87 2nvbB1 ARG 278 HG2 0.06 -0.02 -0.24 -0.04 1.67 1.43 2nvbB1 ARG 278 HG3 0.09 0.05 0.02 -0.04 1.67 1.79 2nvbB1 ARG 278 HD2 0.04 0.06 -0.01 -0.04 3.22 3.27 2nvbB1 ARG 278 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2nvbB1 LEU 279 H 0.06 0.07 -0.08 -0.55 8.37 7.87 2nvbB1 LEU 279 HA 0.05 0.11 0.51 -0.75 4.35 4.27 2nvbB1 LEU 279 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 2nvbB1 LEU 279 HB3 0.03 0.10 -0.02 -0.04 1.64 1.72 2nvbB1 LEU 279 HG 0.03 -0.08 0.03 -0.04 1.64 1.58 2nvbB1 LEU 279 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 2nvbB1 LEU 279 HD23 0.02 0.02 -0.03 -0.04 0.89 0.87 2nvbB1 GLU 280 H 0.08 0.02 -0.12 -0.55 8.60 8.03 2nvbB1 GLU 280 HA 0.06 0.14 0.41 -0.75 4.29 4.15 2nvbB1 GLU 280 HB2 0.08 -0.09 -0.04 -0.04 2.09 2.00 2nvbB1 GLU 280 HB3 0.08 0.25 -0.01 -0.04 1.99 2.27 2nvbB1 GLU 280 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2nvbB1 GLU 280 HG3 0.04 0.06 0.01 -0.04 2.34 2.42 2nvbB1 TRP 281 H 0.23 0.13 -0.91 -0.55 7.97 6.88 2nvbB1 TRP 281 HA -0.00 0.28 0.75 -0.75 4.62 4.89 2nvbB1 TRP 281 HB2 -0.01 0.04 -0.07 -0.04 3.23 3.15 2nvbB1 TRP 281 HB3 -0.01 -0.05 0.01 -0.04 3.23 3.13 2nvbB1 TRP 281 HD1 -0.00 0.10 0.01 -0.04 7.22 7.28 2nvbB1 TRP 281 HE1 -0.01 0.63 0.08 -0.04 10.20 10.86 2nvbB1 TRP 281 HE3 -0.02 -0.03 -0.05 -0.04 7.59 7.45 2nvbB1 TRP 281 HZ2 -0.03 0.05 0.00 -0.04 7.44 7.42 2nvbB1 TRP 281 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.08 2nvbB1 TRP 281 HH2 -0.04 0.01 0.01 -0.04 7.19 7.14 2nvbB1 GLY 282 H 0.05 0.49 -0.41 -0.55 8.43 8.01 2nvbB1 GLY 282 HA2 -0.02 0.15 0.37 -0.51 4.01 3.99 2nvbB1 GLY 282 HA3 -0.12 -0.06 0.35 -0.51 4.01 3.67 2nvbB1 CYS 283 H 0.07 0.69 0.05 -0.55 8.50 8.76 2nvbB1 CYS 283 HA 0.09 -0.02 0.29 -0.75 4.58 4.18 2nvbB1 CYS 283 HB2 -0.02 0.18 -0.04 -0.04 2.97 3.06 2nvbB1 CYS 283 HB3 0.01 -0.04 0.18 -0.04 2.97 3.09 2nvbB1 GLY 284 H -0.14 0.53 -0.39 -0.55 8.43 7.89 2nvbB1 GLY 284 HA2 -0.94 -0.00 0.30 -0.51 4.01 2.85 2nvbB1 GLY 284 HA3 -0.08 0.11 0.73 -0.51 4.01 4.26 2nvbB1 MET 285 H -0.34 0.41 -0.02 -0.55 8.47 7.97 2nvbB1 MET 285 HA -0.40 0.18 0.96 -0.75 4.52 4.50 2nvbB1 MET 285 HB2 -0.13 0.07 0.04 -0.04 2.15 2.09 2nvbB1 MET 285 HB3 -0.13 -0.05 0.15 -0.04 2.03 1.97 2nvbB1 MET 285 HG2 -0.15 0.05 -0.21 -0.04 2.63 2.29 2nvbB1 MET 285 HG3 -0.14 0.03 -0.52 -0.04 2.56 1.89 2nvbB1 MET 285 HE3 -0.05 -0.01 -0.00 -0.04 2.10 1.99 2nvbB1 ALA 286 H -0.49 0.22 -0.02 -0.55 8.40 7.55 2nvbB1 ALA 286 HA -0.09 0.15 0.44 -0.75 4.34 4.08 2nvbB1 ALA 286 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.12 2nvbB1 HIS 287 H -0.41 0.07 -0.76 -0.55 8.41 6.75 2nvbB1 HIS 287 HA -0.16 0.02 0.16 -0.75 4.63 3.90 2nvbB1 HIS 287 HB2 -0.08 0.11 -0.26 -0.04 3.26 2.99 2nvbB1 HIS 287 HB3 -0.05 0.02 0.27 -0.04 3.20 3.39 2nvbB1 HIS 287 HD2 -0.09 0.14 -0.03 -0.04 6.97 6.94 2nvbB1 HIS 287 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.64 2nvbB1 LYS 288 H -0.28 -0.04 -0.51 -0.55 8.42 7.04 2nvbB1 LYS 288 HA 0.09 0.39 0.71 -0.75 4.32 4.75 2nvbB1 LYS 288 HB2 0.16 -0.16 0.07 -0.04 1.87 1.89 2nvbB1 LYS 288 HB3 0.25 0.03 -0.08 -0.04 1.79 1.96 2nvbB1 LYS 288 HG2 0.06 0.17 -0.15 -0.04 1.46 1.50 2nvbB1 LYS 288 HG3 -0.02 -0.10 -0.16 -0.04 1.46 1.14 2nvbB1 LYS 288 HD2 0.19 -0.14 0.10 -0.04 1.69 1.81 2nvbB1 LYS 288 HD3 0.15 0.06 0.00 -0.04 1.68 1.84 2nvbB1 LYS 288 HE2 0.05 0.10 -0.24 -0.04 2.99 2.86 2nvbB1 LYS 288 HE3 0.02 -0.24 -0.01 -0.04 2.99 2.72 2nvbB1 THR 289 H 0.11 0.55 0.17 -0.55 8.28 8.57 2nvbB1 THR 289 HA 0.21 0.02 0.53 -0.75 4.39 4.40 2nvbB1 THR 289 HB 0.08 0.07 0.06 -0.04 4.32 4.49 2nvbB1 THR 289 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 2nvbB1 ILE 290 H 0.15 0.16 0.19 -0.55 8.25 8.20 2nvbB1 ILE 290 HA 0.06 0.26 1.11 -0.75 4.18 4.86 2nvbB1 ILE 290 HB -0.02 -0.05 0.11 -0.04 1.89 1.89 2nvbB1 ILE 290 HG12 0.15 0.05 -0.07 -0.04 1.49 1.58 2nvbB1 ILE 290 HG13 -0.26 -0.07 -0.05 -0.04 1.21 0.78 2nvbB1 ILE 290 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2nvbB1 ILE 290 HD13 0.09 0.05 -0.31 -0.04 0.88 0.67 2nvbB1 LYS 291 H 0.04 0.97 0.49 -0.55 8.42 9.37 2nvbB1 LYS 291 HA 0.03 0.15 0.97 -0.75 4.32 4.72 2nvbB1 LYS 291 HB2 0.02 -0.03 0.04 -0.04 1.87 1.87 2nvbB1 LYS 291 HB3 0.03 -0.04 0.04 -0.04 1.79 1.77 2nvbB1 LYS 291 HG2 0.04 0.03 -0.17 -0.04 1.46 1.32 2nvbB1 LYS 291 HG3 0.04 -0.05 -0.44 -0.04 1.46 0.97 2nvbB1 LYS 291 HD2 0.01 0.29 -0.06 -0.04 1.69 1.90 2nvbB1 LYS 291 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.55 2nvbB1 LYS 291 HE2 0.04 -0.08 -0.06 -0.04 2.99 2.85 2nvbB1 LYS 291 HE3 0.04 -0.03 -0.12 -0.04 2.99 2.84 2nvbB1 GLY 292 H 0.04 0.28 0.12 -0.55 8.43 8.32 2nvbB1 GLY 292 HA2 0.07 0.46 0.79 -0.51 4.01 4.83 2nvbB1 GLY 292 HA3 0.08 -0.04 0.32 -0.51 4.01 3.85 2nvbB1 GLY 293 H 0.10 0.51 0.24 -0.55 8.43 8.74 2nvbB1 GLY 293 HA2 0.13 0.11 0.88 -0.51 4.01 4.62 2nvbB1 GLY 293 HA3 0.21 0.05 0.25 -0.51 4.01 4.01 2nvbB1 LEU 294 H 0.09 0.08 0.11 -0.55 8.37 8.10 2nvbB1 LEU 294 HA -0.10 0.07 0.56 -0.75 4.35 4.13 2nvbB1 LEU 294 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.61 2nvbB1 LEU 294 HB3 -0.20 -0.09 0.09 -0.04 1.64 1.39 2nvbB1 LEU 294 HG -0.22 0.18 -0.22 -0.04 1.64 1.34 2nvbB1 LEU 294 HD13 -0.33 -0.02 0.01 -0.04 0.93 0.54 2nvbB1 LEU 294 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 2nvbB1 CYS 295 H -0.18 0.06 0.12 -0.55 8.50 7.95 2nvbB1 CYS 295 HA -0.32 0.11 0.28 -0.75 4.58 3.90 2nvbB1 CYS 295 HB2 -0.12 0.11 -0.28 -0.04 2.97 2.64 2nvbB1 CYS 295 HB3 -0.12 -0.08 0.08 -0.04 2.97 2.81 2nvbB1 PRO 296 HA 0.03 -0.05 0.45 -0.51 4.44 4.35 2nvbB1 PRO 296 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 2nvbB1 PRO 296 HB3 0.17 -0.03 0.10 -0.04 2.02 2.22 2nvbB1 PRO 296 HG2 -0.04 0.05 0.05 -0.04 2.03 2.06 2nvbB1 PRO 296 HG3 -0.37 0.02 0.05 -0.04 2.03 1.70 2nvbB1 PRO 296 HD2 -0.16 0.23 0.19 -0.04 3.68 3.90 2nvbB1 PRO 296 HD3 -0.99 0.11 0.16 -0.04 3.65 2.89 2nvbB1 GLY 297 H 0.62 0.03 0.10 -0.55 8.43 8.64 2nvbB1 GLY 297 HA2 0.06 0.17 0.78 -0.51 4.01 4.52 2nvbB1 GLY 297 HA3 0.09 0.08 0.39 -0.51 4.01 4.06 2nvbB1 GLY 298 H 0.13 0.54 0.31 -0.55 8.43 8.86 2nvbB1 GLY 298 HA2 0.32 0.15 0.53 -0.51 4.01 4.50 2nvbB1 GLY 298 HA3 0.36 0.01 0.66 -0.51 4.01 4.53 2nvbB1 ARG 299 H -0.04 0.47 0.26 -0.55 8.46 8.60 2nvbB1 ARG 299 HA 0.03 0.12 0.26 -0.75 4.34 3.98 2nvbB1 ARG 299 HB2 -0.01 -0.02 -0.26 -0.04 1.90 1.57 2nvbB1 ARG 299 HB3 -0.12 -0.08 0.17 -0.04 1.80 1.74 2nvbB1 ARG 299 HG2 0.00 -0.11 -0.17 -0.04 1.67 1.36 2nvbB1 ARG 299 HG3 0.07 0.05 -0.02 -0.04 1.67 1.72 2nvbB1 ARG 299 HD2 0.17 0.14 0.07 -0.04 3.22 3.55 2nvbB1 ARG 299 HD3 -0.00 0.08 0.13 -0.04 3.22 3.38 2nvbB1 LEU 300 H -0.12 0.15 0.08 -0.55 8.37 7.94 2nvbB1 LEU 300 HA -0.02 0.05 0.35 -0.75 4.35 3.98 2nvbB1 LEU 300 HB2 -0.10 0.01 0.14 -0.04 1.64 1.66 2nvbB1 LEU 300 HB3 -0.04 0.02 0.05 -0.04 1.64 1.63 2nvbB1 LEU 300 HG 0.01 0.01 -0.14 -0.04 1.64 1.49 2nvbB1 LEU 300 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2nvbB1 LEU 300 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2nvbB1 ARG 301 H 0.02 0.16 -0.43 -0.55 8.46 7.66 2nvbB1 ARG 301 HA 0.07 0.03 0.27 -0.75 4.34 3.95 2nvbB1 ARG 301 HB2 0.08 0.01 -0.02 -0.04 1.90 1.93 2nvbB1 ARG 301 HB3 0.06 0.12 -0.31 -0.04 1.80 1.64 2nvbB1 ARG 301 HG2 0.06 0.06 -0.44 -0.04 1.67 1.31 2nvbB1 ARG 301 HG3 0.05 -0.01 -0.31 -0.04 1.67 1.36 2nvbB1 ARG 301 HD2 0.10 -0.06 0.02 -0.04 3.22 3.24 2nvbB1 ARG 301 HD3 0.10 -0.03 -0.04 -0.04 3.22 3.21 2nvbB1 MET 302 H 0.04 0.37 -0.43 -0.55 8.47 7.90 2nvbB1 MET 302 HA 0.04 0.04 0.40 -0.75 4.52 4.25 2nvbB1 MET 302 HB2 0.04 0.10 0.07 -0.04 2.15 2.32 2nvbB1 MET 302 HB3 0.04 -0.08 -0.06 -0.04 2.03 1.89 2nvbB1 MET 302 HG2 0.05 0.36 -0.00 -0.04 2.63 3.00 2nvbB1 MET 302 HG3 0.04 0.05 -0.12 -0.04 2.56 2.49 2nvbB1 MET 302 HE3 0.02 -0.05 -0.41 -0.04 2.10 1.61 2nvbB1 GLU 303 H 0.04 0.59 -0.03 -0.55 8.60 8.65 2nvbB1 GLU 303 HA 0.04 0.02 0.40 -0.75 4.29 4.00 2nvbB1 GLU 303 HB2 0.03 0.07 0.11 -0.04 2.09 2.25 2nvbB1 GLU 303 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 2nvbB1 GLU 303 HG2 0.05 -0.04 0.05 -0.04 2.34 2.36 2nvbB1 GLU 303 HG3 0.04 0.18 -0.02 -0.04 2.34 2.50 2nvbB1 ARG 304 H 0.05 0.59 -0.25 -0.55 8.46 8.30 2nvbB1 ARG 304 HA 0.08 0.02 0.45 -0.75 4.34 4.13 2nvbB1 ARG 304 HB2 0.08 0.12 0.05 -0.04 1.90 2.12 2nvbB1 ARG 304 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.82 2nvbB1 ARG 304 HG2 0.05 -0.08 -0.02 -0.04 1.67 1.58 2nvbB1 ARG 304 HG3 0.05 0.21 -0.00 -0.04 1.67 1.88 2nvbB1 ARG 304 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 2nvbB1 ARG 304 HD3 0.06 0.02 -0.03 -0.04 3.22 3.22 2nvbB1 LEU 305 H 0.08 0.40 -0.23 -0.55 8.37 8.08 2nvbB1 LEU 305 HA 0.18 0.09 0.51 -0.75 4.35 4.38 2nvbB1 LEU 305 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 2nvbB1 LEU 305 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 2nvbB1 LEU 305 HG 0.08 0.22 -0.01 -0.04 1.64 1.88 2nvbB1 LEU 305 HD13 -0.14 0.01 -0.25 -0.04 0.93 0.51 2nvbB1 LEU 305 HD23 0.30 -0.04 -0.21 -0.04 0.89 0.90 2nvbB1 ILE 306 H 0.07 0.65 -0.12 -0.55 8.25 8.30 2nvbB1 ILE 306 HA 0.08 -0.01 0.36 -0.75 4.18 3.86 2nvbB1 ILE 306 HB 0.04 0.16 0.21 -0.04 1.89 2.26 2nvbB1 ILE 306 HG12 0.05 0.44 0.07 -0.04 1.49 2.01 2nvbB1 ILE 306 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 2nvbB1 ILE 306 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2nvbB1 ILE 306 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.85 2nvbB1 ASP 307 H 0.08 0.59 -0.17 -0.55 8.40 8.35 2nvbB1 ASP 307 HA 0.06 -0.05 0.38 -0.75 4.63 4.27 2nvbB1 ASP 307 HB2 0.12 0.18 0.17 -0.04 2.71 3.15 2nvbB1 ASP 307 HB3 0.25 -0.00 -0.05 -0.04 2.70 2.86 2nvbB1 LEU 308 H 0.16 0.37 -0.34 -0.55 8.37 8.01 2nvbB1 LEU 308 HA 0.19 0.01 0.41 -0.75 4.35 4.20 2nvbB1 LEU 308 HB2 0.21 0.10 0.14 -0.04 1.64 2.06 2nvbB1 LEU 308 HB3 0.20 -0.04 -0.08 -0.04 1.64 1.68 2nvbB1 LEU 308 HG 0.13 0.06 0.02 -0.04 1.64 1.82 2nvbB1 LEU 308 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 2nvbB1 LEU 308 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 2nvbB1 VAL 309 H 0.14 0.49 -0.24 -0.55 8.24 8.08 2nvbB1 VAL 309 HA 0.12 0.28 0.63 -0.75 4.13 4.41 2nvbB1 VAL 309 HB 0.11 0.12 0.18 -0.04 2.12 2.48 2nvbB1 VAL 309 HG13 0.07 -0.03 -0.07 -0.04 0.97 0.90 2nvbB1 VAL 309 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 2nvbB1 PHE 310 H 0.19 0.59 0.01 -0.55 8.34 8.57 2nvbB1 PHE 310 HA -0.08 0.03 0.42 -0.75 4.62 4.24 2nvbB1 PHE 310 HB2 -0.13 0.01 0.02 -0.04 3.15 3.01 2nvbB1 PHE 310 HB3 -0.35 0.04 0.16 -0.04 3.06 2.86 2nvbB1 PHE 310 HD2 -0.81 0.02 -0.14 -0.04 7.28 6.31 2nvbB1 PHE 310 HE2 -0.18 -0.06 -0.04 -0.04 7.38 7.06 2nvbB1 PHE 310 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.15 2nvbB1 TYR 311 H 0.18 0.75 0.03 -0.55 8.29 8.70 2nvbB1 TYR 311 HA 0.05 0.07 0.57 -0.75 4.56 4.50 2nvbB1 TYR 311 HB2 0.12 0.09 0.10 -0.04 3.06 3.33 2nvbB1 TYR 311 HB3 0.08 -0.02 0.18 -0.04 2.98 3.18 2nvbB1 TYR 311 HD2 0.13 0.06 0.02 -0.04 7.15 7.32 2nvbB1 TYR 311 HE2 0.13 -0.03 -0.01 -0.04 6.85 6.90 2nvbB1 LYS 312 H 0.04 0.22 -1.30 -0.55 8.42 6.82 2nvbB1 LYS 312 HA 0.06 0.13 0.21 -0.75 4.32 3.97 2nvbB1 LYS 312 HB2 0.04 0.07 -0.19 -0.04 1.87 1.75 2nvbB1 LYS 312 HB3 0.03 -0.07 0.10 -0.04 1.79 1.82 2nvbB1 LYS 312 HG2 -0.04 0.11 0.02 -0.04 1.46 1.51 2nvbB1 LYS 312 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.25 2nvbB1 LYS 312 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.53 2nvbB1 LYS 312 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2nvbB1 LYS 312 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 2nvbB1 LYS 312 HE3 -0.10 0.02 0.03 -0.04 2.99 2.89 2nvbB1 ARG 313 H 0.13 0.26 -0.29 -0.55 8.46 8.01 2nvbB1 ARG 313 HA 0.06 0.07 0.51 -0.75 4.34 4.23 2nvbB1 ARG 313 HB2 0.10 -0.03 0.03 -0.04 1.90 1.96 2nvbB1 ARG 313 HB3 0.04 -0.02 0.09 -0.04 1.80 1.88 2nvbB1 ARG 313 HG2 0.16 -0.01 -0.06 -0.04 1.67 1.73 2nvbB1 ARG 313 HG3 0.09 -0.07 0.01 -0.04 1.67 1.66 2nvbB1 ARG 313 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 2nvbB1 ARG 313 HD3 0.09 0.17 -0.10 -0.04 3.22 3.34 2nvbB1 VAL 314 H 0.13 0.34 -0.20 -0.55 8.24 7.96 2nvbB1 VAL 314 HA 0.17 0.17 0.55 -0.75 4.13 4.27 2nvbB1 VAL 314 HB 0.24 -0.07 -0.20 -0.04 2.12 2.04 2nvbB1 VAL 314 HG13 0.27 -0.03 -0.19 -0.04 0.97 0.99 2nvbB1 VAL 314 HG23 0.14 0.01 -0.34 -0.04 0.95 0.71 2nvbB1 ASP 315 H 0.33 0.23 -0.00 -0.55 8.40 8.41 2nvbB1 ASP 315 HA 0.15 0.25 0.98 -0.75 4.63 5.26 2nvbB1 ASP 315 HB2 0.14 0.13 -0.09 -0.04 2.71 2.84 2nvbB1 ASP 315 HB3 0.25 0.05 0.12 -0.04 2.70 3.07 2nvbB1 PRO 316 HA 0.17 0.10 0.37 -0.51 4.44 4.57 2nvbB1 PRO 316 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 2nvbB1 PRO 316 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2nvbB1 PRO 316 HG2 0.06 -0.07 0.03 -0.04 2.03 2.00 2nvbB1 PRO 316 HG3 0.04 0.11 -0.05 -0.04 2.03 2.10 2nvbB1 PRO 316 HD2 0.10 0.16 0.20 -0.04 3.68 4.11 2nvbB1 PRO 316 HD3 0.11 0.23 -0.10 -0.04 3.65 3.85 2nvbB1 SER 317 H 0.09 0.14 -0.36 -0.55 8.46 7.78 2nvbB1 SER 317 HA 0.03 0.03 0.21 -0.75 4.49 4.01 2nvbB1 SER 317 HB2 0.00 0.00 -0.01 -0.04 3.95 3.91 2nvbB1 SER 317 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 2nvbB1 LYS 318 H 0.09 0.28 -0.44 -0.55 8.42 7.79 2nvbB1 LYS 318 HA -0.08 0.09 0.33 -0.75 4.32 3.90 2nvbB1 LYS 318 HB2 -0.05 0.06 -0.02 -0.04 1.87 1.82 2nvbB1 LYS 318 HB3 -0.27 -0.01 0.04 -0.04 1.79 1.50 2nvbB1 LYS 318 HG2 -0.23 -0.00 -0.00 -0.04 1.46 1.18 2nvbB1 LYS 318 HG3 -1.25 0.05 -0.01 -0.04 1.46 0.20 2nvbB1 LYS 318 HD2 -0.38 0.00 -0.02 -0.04 1.69 1.25 2nvbB1 LYS 318 HD3 -0.19 -0.01 -0.13 -0.04 1.68 1.32 2nvbB1 LYS 318 HE2 -0.47 0.04 -0.03 -0.04 2.99 2.49 2nvbB1 LYS 318 HE3 -0.20 -0.02 -0.05 -0.04 2.99 2.68 2nvbB1 LEU 319 H 0.11 0.79 -0.26 -0.55 8.37 8.46 2nvbB1 LEU 319 HA 0.09 0.02 0.45 -0.75 4.35 4.15 2nvbB1 LEU 319 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 2nvbB1 LEU 319 HB3 0.02 -0.14 -0.01 -0.04 1.64 1.47 2nvbB1 LEU 319 HG 0.11 0.11 0.08 -0.04 1.64 1.90 2nvbB1 LEU 319 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.75 2nvbB1 LEU 319 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 2nvbB1 VAL 320 H 0.02 0.28 -0.21 -0.55 8.24 7.79 2nvbB1 VAL 320 HA -0.01 0.10 0.54 -0.75 4.13 4.00 2nvbB1 VAL 320 HB -0.01 0.10 0.14 -0.04 2.12 2.31 2nvbB1 VAL 320 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.67 2nvbB1 VAL 320 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 2nvbB1 THR 321 H 0.02 0.50 0.49 -0.55 8.28 8.73 2nvbB1 THR 321 HA 0.02 0.22 0.86 -0.75 4.39 4.74 2nvbB1 THR 321 HB 0.19 0.08 0.20 -0.04 4.32 4.75 2nvbB1 THR 321 HG23 0.03 0.06 -0.07 -0.04 1.22 1.19 2nvbB1 HIS 322 H 0.02 0.32 0.21 -0.55 8.41 8.41 2nvbB1 HIS 322 HA -0.27 0.17 0.79 -0.75 4.63 4.57 2nvbB1 HIS 322 HB2 -0.25 -0.10 0.09 -0.04 3.26 2.95 2nvbB1 HIS 322 HB3 -0.71 0.01 -0.03 -0.04 3.20 2.42 2nvbB1 HIS 322 HD2 0.16 -0.03 -0.07 -0.04 6.97 6.99 2nvbB1 HIS 322 HE1 -0.02 0.25 -0.14 -0.04 7.75 7.80 2nvbB1 VAL 323 H -0.37 0.28 0.17 -0.55 8.24 7.77 2nvbB1 VAL 323 HA -0.25 0.38 1.11 -0.75 4.13 4.61 2nvbB1 VAL 323 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 2nvbB1 VAL 323 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 2nvbB1 VAL 323 HG23 -0.09 0.00 -0.19 -0.04 0.95 0.63 2nvbB1 PHE 324 H -0.03 0.57 0.43 -0.55 8.34 8.76 2nvbB1 PHE 324 HA 0.00 0.18 0.91 -0.75 4.62 4.96 2nvbB1 PHE 324 HB2 -0.01 -0.05 -0.08 -0.04 3.15 2.97 2nvbB1 PHE 324 HB3 -0.00 0.04 0.09 -0.04 3.06 3.15 2nvbB1 PHE 324 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.19 2nvbB1 PHE 324 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 2nvbB1 PHE 324 HZ 0.15 0.03 -0.10 -0.04 7.32 7.36 2nvbB1 ARG 325 H 0.16 0.19 0.24 -0.55 8.46 8.49 2nvbB1 ARG 325 HA 0.08 0.36 0.95 -0.75 4.34 4.97 2nvbB1 ARG 325 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 2nvbB1 ARG 325 HB3 0.05 -0.01 0.01 -0.04 1.80 1.81 2nvbB1 ARG 325 HG2 0.03 -0.00 0.01 -0.04 1.67 1.67 2nvbB1 ARG 325 HG3 0.04 0.08 0.08 -0.04 1.67 1.84 2nvbB1 ARG 325 HD2 0.04 0.00 -0.07 -0.04 3.22 3.16 2nvbB1 ARG 325 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.13 2nvbB1 GLY 326 H 0.07 0.43 0.23 -0.55 8.43 8.61 2nvbB1 GLY 326 HA2 0.07 0.03 0.47 -0.51 4.01 4.07 2nvbB1 GLY 326 HA3 0.04 0.14 0.68 -0.51 4.01 4.36 2nvbB1 PHE 327 H 0.20 0.25 0.15 -0.55 8.34 8.39 2nvbB1 PHE 327 HA 0.06 0.10 0.27 -0.75 4.62 4.29 2nvbB1 PHE 327 HB2 0.00 0.09 0.12 -0.04 3.15 3.32 2nvbB1 PHE 327 HB3 -0.04 -0.00 0.03 -0.04 3.06 3.00 2nvbB1 PHE 327 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.06 2nvbB1 PHE 327 HE2 0.24 0.10 -0.33 -0.04 7.38 7.35 2nvbB1 PHE 327 HZ 0.31 0.09 -0.32 -0.04 7.32 7.37 2nvbB1 ASP 328 H 0.04 0.08 -0.43 -0.55 8.40 7.54 2nvbB1 ASP 328 HA -0.14 0.15 0.56 -0.75 4.63 4.45 2nvbB1 ASP 328 HB2 -0.06 0.03 -0.00 -0.04 2.71 2.64 2nvbB1 ASP 328 HB3 -0.10 0.02 0.04 -0.04 2.70 2.61 2nvbB1 ASN 329 H -0.03 0.56 -0.22 -0.55 8.53 8.29 2nvbB1 ASN 329 HA -0.11 0.01 0.56 -0.75 4.76 4.47 2nvbB1 ASN 329 HB2 -0.01 0.31 -0.06 -0.04 2.88 3.08 2nvbB1 ASN 329 HB3 -0.09 -0.09 -0.03 -0.04 2.79 2.53 2nvbB1 ASN 329 HD21 -0.08 -0.08 0.11 -0.04 7.03 6.94 2nvbB1 ASN 329 HD22 0.02 0.37 0.15 -0.04 7.74 8.24 2nvbB1 ILE 330 H -0.17 0.32 -0.53 -0.55 8.25 7.32 2nvbB1 ILE 330 HA -0.35 0.05 0.19 -0.75 4.18 3.31 2nvbB1 ILE 330 HB -0.50 0.11 -0.01 -0.04 1.89 1.45 2nvbB1 ILE 330 HG12 -0.48 0.02 -0.05 -0.04 1.49 0.93 2nvbB1 ILE 330 HG13 -0.41 -0.04 -0.08 -0.04 1.21 0.64 2nvbB1 ILE 330 HG23 -1.35 -0.01 -0.22 -0.04 0.93 -0.69 2nvbB1 ILE 330 HD13 -0.38 0.09 -0.04 -0.04 0.88 0.51 2nvbB1 GLU 331 H -0.32 0.27 -0.57 -0.55 8.60 7.44 2nvbB1 GLU 331 HA -0.99 0.05 0.38 -0.75 4.29 2.97 2nvbB1 GLU 331 HB2 -0.90 0.00 0.01 -0.04 2.09 1.16 2nvbB1 GLU 331 HB3 -0.08 0.12 0.10 -0.04 1.99 2.09 2nvbB1 GLU 331 HG2 -0.02 0.01 -0.36 -0.04 2.34 1.93 2nvbB1 GLU 331 HG3 -0.07 -0.03 -0.07 -0.04 2.34 2.13 2nvbB1 LYS 332 H -0.14 0.15 -0.02 -0.55 8.42 7.86 2nvbB1 LYS 332 HA -0.07 0.04 0.35 -0.75 4.32 3.88 2nvbB1 LYS 332 HB2 -0.18 -0.01 0.14 -0.04 1.87 1.78 2nvbB1 LYS 332 HB3 -0.30 0.04 0.09 -0.04 1.79 1.58 2nvbB1 LYS 332 HG2 -0.17 0.00 -0.06 -0.04 1.46 1.20 2nvbB1 LYS 332 HG3 -0.17 0.00 0.02 -0.04 1.46 1.27 2nvbB1 LYS 332 HD2 -1.18 0.01 -0.09 -0.04 1.69 0.38 2nvbB1 LYS 332 HD3 -0.42 0.02 -0.04 -0.04 1.68 1.19 2nvbB1 LYS 332 HE2 -0.27 0.00 -0.00 -0.04 2.99 2.68 2nvbB1 LYS 332 HE3 -0.43 -0.04 0.01 -0.04 2.99 2.50 2nvbB1 ALA 333 H -0.07 0.68 -0.28 -0.55 8.40 8.19 2nvbB1 ALA 333 HA 0.17 0.02 0.29 -0.75 4.34 4.06 2nvbB1 ALA 333 HB3 0.11 0.02 -0.10 -0.04 1.41 1.40 2nvbB1 PHE 334 H -0.05 0.51 -0.17 -0.55 8.34 8.08 2nvbB1 PHE 334 HA -0.02 -0.06 0.38 -0.75 4.62 4.17 2nvbB1 PHE 334 HB2 -0.29 0.08 0.11 -0.04 3.15 3.01 2nvbB1 PHE 334 HB3 -0.20 0.07 0.20 -0.04 3.06 3.09 2nvbB1 PHE 334 HD2 0.23 -0.01 -0.09 -0.04 7.28 7.37 2nvbB1 PHE 334 HE2 0.25 -0.04 -0.09 -0.04 7.38 7.45 2nvbB1 PHE 334 HZ 0.05 0.02 -0.17 -0.04 7.32 7.17 2nvbB1 MET 335 H 0.11 0.84 -0.03 -0.55 8.47 8.84 2nvbB1 MET 335 HA -0.02 -0.02 0.41 -0.75 4.52 4.14 2nvbB1 MET 335 HB2 0.03 0.14 0.09 -0.04 2.15 2.36 2nvbB1 MET 335 HB3 0.02 -0.04 0.01 -0.04 2.03 1.99 2nvbB1 MET 335 HG2 0.19 0.09 -0.02 -0.04 2.63 2.85 2nvbB1 MET 335 HG3 0.11 -0.03 -0.03 -0.04 2.56 2.57 2nvbB1 MET 335 HE3 0.05 0.00 0.01 -0.04 2.10 2.13 2nvbB1 LEU 336 H -0.02 0.47 -0.36 -0.55 8.37 7.92 2nvbB1 LEU 336 HA -0.03 0.01 0.36 -0.75 4.35 3.94 2nvbB1 LEU 336 HB2 0.05 0.10 0.12 -0.04 1.64 1.87 2nvbB1 LEU 336 HB3 -0.01 0.21 0.10 -0.04 1.64 1.90 2nvbB1 LEU 336 HG -0.12 -0.01 -0.12 -0.04 1.64 1.35 2nvbB1 LEU 336 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 2nvbB1 LEU 336 HD23 0.12 -0.03 -0.09 -0.04 0.89 0.85 2nvbB1 MET 337 H -0.13 0.41 -0.36 -0.55 8.47 7.85 2nvbB1 MET 337 HA -0.12 0.02 0.34 -0.75 4.52 4.02 2nvbB1 MET 337 HB2 -0.12 0.06 0.06 -0.04 2.15 2.10 2nvbB1 MET 337 HB3 -0.30 0.07 -0.02 -0.04 2.03 1.74 2nvbB1 MET 337 HG2 -0.09 -0.18 -0.41 -0.04 2.63 1.92 2nvbB1 MET 337 HG3 -0.13 -0.06 -0.13 -0.04 2.56 2.20 2nvbB1 MET 337 HE3 -0.05 -0.04 -0.02 -0.04 2.10 1.95 2nvbB1 LYS 338 H -0.20 0.24 -0.45 -0.55 8.42 7.45 2nvbB1 LYS 338 HA -0.16 -0.04 0.46 -0.75 4.32 3.83 2nvbB1 LYS 338 HB2 -0.19 -0.05 0.12 -0.04 1.87 1.71 2nvbB1 LYS 338 HB3 -0.15 0.06 0.19 -0.04 1.79 1.85 2nvbB1 LYS 338 HG2 -0.31 0.00 -0.10 -0.04 1.46 1.02 2nvbB1 LYS 338 HG3 -0.35 -0.07 0.03 -0.04 1.46 1.03 2nvbB1 LYS 338 HD2 -0.41 -0.03 0.01 -0.04 1.69 1.21 2nvbB1 LYS 338 HD3 -0.29 0.01 -0.01 -0.04 1.68 1.35 2nvbB1 LYS 338 HE2 -0.69 0.00 -0.01 -0.04 2.99 2.25 2nvbB1 LYS 338 HE3 -2.69 -0.03 0.02 -0.04 2.99 0.25 2nvbB1 ASP 339 H -0.10 0.44 -0.01 -0.55 8.40 8.18 2nvbB1 ASP 339 HA -0.07 0.10 0.85 -0.75 4.63 4.75 2nvbB1 ASP 339 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.68 2nvbB1 ASP 339 HB3 -0.07 -0.02 0.05 -0.04 2.70 2.61 2nvbB1 LYS 340 H -0.06 0.19 -0.14 -0.55 8.42 7.86 2nvbB1 LYS 340 HA -0.06 0.26 0.35 -0.75 4.32 4.11 2nvbB1 LYS 340 HB2 -0.03 -0.12 0.17 -0.04 1.87 1.85 2nvbB1 LYS 340 HB3 -0.03 0.05 0.04 -0.04 1.79 1.80 2nvbB1 LYS 340 HG2 -0.07 0.19 -0.03 -0.04 1.46 1.51 2nvbB1 LYS 340 HG3 -0.04 -0.12 0.08 -0.04 1.46 1.34 2nvbB1 LYS 340 HD2 -0.07 0.08 0.02 -0.04 1.69 1.67 2nvbB1 LYS 340 HD3 -0.07 -0.05 0.08 -0.04 1.68 1.60 2nvbB1 LYS 340 HE2 -0.03 -0.14 0.08 -0.04 2.99 2.85 2nvbB1 LYS 340 HE3 -0.03 0.05 0.04 -0.04 2.99 3.01 2nvbB1 PRO 341 HA -0.00 0.04 0.50 -0.51 4.44 4.47 2nvbB1 PRO 341 HB2 0.04 -0.14 0.05 -0.04 2.28 2.18 2nvbB1 PRO 341 HB3 0.02 0.07 0.15 -0.04 2.02 2.21 2nvbB1 PRO 341 HG2 -0.04 -0.09 0.01 -0.04 2.03 1.88 2nvbB1 PRO 341 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2nvbB1 PRO 341 HD2 -0.06 0.19 0.23 -0.04 3.68 3.99 2nvbB1 PRO 341 HD3 -0.03 0.39 0.34 -0.04 3.65 4.31 2nvbB1 LYS 342 H 0.01 0.13 0.18 -0.55 8.42 8.18 2nvbB1 LYS 342 HA 0.01 0.12 0.39 -0.75 4.32 4.08 2nvbB1 LYS 342 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 2nvbB1 LYS 342 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2nvbB1 LYS 342 HG2 -0.00 0.01 0.09 -0.04 1.46 1.52 2nvbB1 LYS 342 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 2nvbB1 LYS 342 HD2 0.00 0.00 0.05 -0.04 1.69 1.71 2nvbB1 LYS 342 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 2nvbB1 LYS 342 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2nvbB1 LYS 342 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 2nvbB1 ASP 343 H 0.04 0.07 -0.34 -0.55 8.40 7.62 2nvbB1 ASP 343 HA 0.04 0.15 0.88 -0.75 4.63 4.93 2nvbB1 ASP 343 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 2nvbB1 ASP 343 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 2nvbB1 LEU 344 H -0.00 0.40 -0.34 -0.55 8.37 7.89 2nvbB1 LEU 344 HA -0.02 0.18 0.99 -0.75 4.35 4.74 2nvbB1 LEU 344 HB2 -0.35 -0.03 -0.15 -0.04 1.64 1.06 2nvbB1 LEU 344 HB3 -0.11 0.14 0.01 -0.04 1.64 1.64 2nvbB1 LEU 344 HG -0.15 0.06 -0.89 -0.04 1.64 0.61 2nvbB1 LEU 344 HD13 -0.49 -0.02 -0.27 -0.04 0.93 0.11 2nvbB1 LEU 344 HD23 -0.12 0.02 -0.17 -0.04 0.89 0.57 2nvbB1 ILE 345 H -0.03 0.11 0.09 -0.55 8.25 7.88 2nvbB1 ILE 345 HA -0.01 0.09 0.80 -0.75 4.18 4.30 2nvbB1 ILE 345 HB 0.01 0.24 0.34 -0.04 1.89 2.44 2nvbB1 ILE 345 HG12 0.02 -0.08 -0.17 -0.04 1.49 1.22 2nvbB1 ILE 345 HG13 0.03 0.18 -0.03 -0.04 1.21 1.35 2nvbB1 ILE 345 HG23 0.03 -0.04 -0.03 -0.04 0.93 0.85 2nvbB1 ILE 345 HD13 0.04 0.00 -0.28 -0.04 0.88 0.60 2nvbB1 LYS 346 H -0.03 0.25 0.35 -0.55 8.42 8.44 2nvbB1 LYS 346 HA -0.07 0.21 0.88 -0.75 4.32 4.58 2nvbB1 LYS 346 HB2 -0.03 -0.07 -0.20 -0.04 1.87 1.54 2nvbB1 LYS 346 HB3 -0.02 0.02 -0.25 -0.04 1.79 1.50 2nvbB1 LYS 346 HG2 -0.03 -0.06 -0.13 -0.04 1.46 1.19 2nvbB1 LYS 346 HG3 -0.03 0.14 -0.18 -0.04 1.46 1.34 2nvbB1 LYS 346 HD2 -0.04 0.10 0.16 -0.04 1.69 1.87 2nvbB1 LYS 346 HD3 -0.04 -0.11 0.05 -0.04 1.68 1.55 2nvbB1 LYS 346 HE2 -0.04 -0.11 -0.00 -0.04 2.99 2.80 2nvbB1 LYS 346 HE3 -0.03 0.07 0.00 -0.04 2.99 2.99 2nvbB1 PRO 347 HA -0.10 0.21 0.95 -0.51 4.44 4.98 2nvbB1 PRO 347 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 2nvbB1 PRO 347 HB3 -0.14 0.01 -0.03 -0.04 2.02 1.82 2nvbB1 PRO 347 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.10 2nvbB1 PRO 347 HG3 -0.06 0.11 -0.01 -0.04 2.03 2.03 2nvbB1 PRO 347 HD2 -0.06 0.14 0.26 -0.04 3.68 3.98 2nvbB1 PRO 347 HD3 -0.11 0.16 0.00 -0.04 3.65 3.66 2nvbB1 VAL 348 H -0.14 0.76 0.40 -0.55 8.24 8.72 2nvbB1 VAL 348 HA 0.00 0.25 1.07 -0.75 4.13 4.71 2nvbB1 VAL 348 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 2nvbB1 VAL 348 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.61 2nvbB1 VAL 348 HG23 -0.01 0.02 -0.27 -0.04 0.95 0.65 2nvbB1 VAL 349 H 0.05 0.81 0.33 -0.55 8.24 8.87 2nvbB1 VAL 349 HA 0.10 0.14 1.00 -0.75 4.13 4.61 2nvbB1 VAL 349 HB 0.03 0.00 0.01 -0.04 2.12 2.12 2nvbB1 VAL 349 HG13 0.05 -0.03 -0.54 -0.04 0.97 0.42 2nvbB1 VAL 349 HG23 0.11 -0.03 -0.38 -0.04 0.95 0.61 2nvbB1 ILE 350 H 0.07 0.97 0.42 -0.55 8.25 9.16 2nvbB1 ILE 350 HA 0.06 0.16 1.04 -0.75 4.18 4.68 2nvbB1 ILE 350 HB 0.04 0.02 0.17 -0.04 1.89 2.09 2nvbB1 ILE 350 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 2nvbB1 ILE 350 HG13 0.02 0.01 -0.13 -0.04 1.21 1.08 2nvbB1 ILE 350 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2nvbB1 ILE 350 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2nvbB1 LEU 351 H 0.07 0.77 0.30 -0.55 8.37 8.97 2nvbB1 LEU 351 HA 0.09 -0.07 0.79 -0.75 4.35 4.40 2nvbB1 LEU 351 HB2 0.09 0.22 -0.06 -0.04 1.64 1.85 2nvbB1 LEU 351 HB3 0.13 -0.02 0.02 -0.04 1.64 1.72 2nvbB1 LEU 351 HG 0.13 0.04 -0.35 -0.04 1.64 1.41 2nvbB1 LEU 351 HD13 0.30 0.00 -0.18 -0.04 0.93 1.01 2nvbB1 LEU 351 HD23 0.16 -0.04 -0.44 -0.04 0.89 0.53 2nvbB1 ALA 352 H 0.05 0.20 0.16 -0.55 8.40 8.26 2nvbB1 ALA 352 HA 0.02 0.16 0.47 -0.75 4.34 4.23 2nvbB1 ALA 352 HB3 0.02 0.05 0.00 -0.04 1.41 1.44