============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 9 0.840 42.005 23.866 41.248 -99.200 -91.000 HIS 17 0.900 32.564 16.949 43.049 -99.200 -91.000 PHE 25 1.000 32.123 30.381 28.676 -99.200 -91.000 HIS 26 0.900 33.632 31.885 38.704 -99.200 -91.000 TYR 27 0.840 42.317 31.179 35.955 -99.200 -91.000 HIS 30 0.900 32.077 36.035 34.468 -99.200 -91.000 HIS 31 0.900 40.591 35.329 39.101 -99.200 -91.000 TYR 34 0.840 35.599 40.587 37.947 -99.200 -91.000 PHE 47 1.000 44.202 53.476 44.280 -99.200 -91.000 PHE 64 1.000 36.073 46.947 47.159 -99.200 -91.000 TRP 71 1.040 43.073 39.022 47.984 -99.200 -91.000 TRP6 71 1.020 41.693 38.087 49.656 -99.200 -91.000 HIS 73 0.900 35.981 36.063 41.024 -99.200 -91.000 PHE 75 1.000 40.892 33.365 50.982 -99.200 -91.000 TYR 76 0.840 35.026 30.018 43.618 -99.200 -91.000 TRP 77 1.040 39.699 30.679 40.599 -99.200 -91.000 TRP6 77 1.020 37.754 29.537 39.841 -99.200 -91.000 HIS 89 0.900 42.856 17.641 56.248 -99.200 -91.000 PHE 100 1.000 31.650 28.093 62.981 -99.200 -91.000 PHE 103 1.000 32.259 19.531 58.049 -99.200 -91.000 PHE 106 1.000 32.020 26.070 58.354 -99.200 -91.000 PHE 110 1.000 30.452 28.915 54.184 -99.200 -91.000 HIS 117 0.900 24.699 37.817 49.700 -99.200 -91.000 PHE 118 1.000 17.288 39.504 46.162 -99.200 -91.000 TRP 122 1.040 32.350 37.346 46.586 -99.200 -91.000 TRP6 122 1.020 33.704 35.844 45.382 -99.200 -91.000 TRP 124 1.040 33.814 36.409 52.411 -99.200 -91.000 TRP6 124 1.020 35.871 36.330 51.226 -99.200 -91.000 HIS 139 0.900 24.657 42.393 47.483 -99.200 -91.000 TRP 159 1.040 29.388 37.694 42.353 -99.200 -91.000 TRP6 159 1.020 29.391 39.555 40.891 -99.200 -91.000 HIS 161 0.900 30.346 35.191 38.052 -99.200 -91.000 TYR 163 0.840 24.343 29.487 41.217 -99.200 -91.000 TYR 164 0.840 21.313 30.489 35.516 -99.200 -91.000 TYR 167 0.840 25.522 22.259 40.204 -99.200 -91.000 TYR 174 0.840 28.339 26.980 43.544 -99.200 -91.000 TRP 178 1.040 32.653 25.517 47.559 -99.200 -91.000 TRP6 178 1.020 32.866 25.715 49.894 -99.200 -91.000 TRP 179 1.040 29.274 21.970 51.974 -99.200 -91.000 TRP6 179 1.020 30.579 23.144 53.575 -99.200 -91.000 TRP 184 1.040 38.448 20.213 54.676 -99.200 -91.000 TRP6 184 1.020 37.047 21.849 55.677 -99.200 -91.000 PHE 186 1.000 43.759 29.300 50.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpiB1 VAL 1 HA 0.02 -0.07 0.15 -0.75 4.13 3.48 2bpiB1 VAL 1 HB 0.03 -0.01 -0.07 -0.04 2.12 2.03 2bpiB1 VAL 1 HG13 0.02 -0.01 0.03 -0.04 0.97 0.97 2bpiB1 VAL 1 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 2bpiB1 ILE 2 H 0.03 0.15 0.06 -0.55 8.25 7.94 2bpiB1 ILE 2 HA 0.04 0.06 0.75 -0.75 4.18 4.28 2bpiB1 ILE 2 HB 0.04 -0.01 0.12 -0.04 1.89 1.99 2bpiB1 ILE 2 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.41 2bpiB1 ILE 2 HG13 0.05 -0.02 -0.02 -0.04 1.21 1.18 2bpiB1 ILE 2 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.80 2bpiB1 ILE 2 HD13 0.05 0.01 -0.05 -0.04 0.88 0.84 2bpiB1 THR 3 H 0.03 0.18 0.20 -0.55 8.28 8.14 2bpiB1 THR 3 HA -0.01 0.15 0.86 -0.75 4.39 4.65 2bpiB1 THR 3 HB 0.01 -0.03 -0.01 -0.04 4.32 4.26 2bpiB1 THR 3 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2bpiB1 LEU 4 H -0.05 0.13 0.09 -0.55 8.37 7.99 2bpiB1 LEU 4 HA -0.10 0.10 0.54 -0.75 4.35 4.14 2bpiB1 LEU 4 HB2 -0.20 -0.02 0.08 -0.04 1.64 1.46 2bpiB1 LEU 4 HB3 -0.15 -0.04 0.16 -0.04 1.64 1.57 2bpiB1 LEU 4 HG -0.16 0.19 -0.29 -0.04 1.64 1.33 2bpiB1 LEU 4 HD13 -0.75 -0.01 -0.14 -0.04 0.93 -0.01 2bpiB1 LEU 4 HD23 -0.70 -0.03 -0.05 -0.04 0.89 0.07 2bpiB1 PRO 5 HA 0.03 0.00 0.36 -0.51 4.44 4.31 2bpiB1 PRO 5 HB2 0.09 0.04 -0.02 -0.04 2.28 2.34 2bpiB1 PRO 5 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 2bpiB1 PRO 5 HG2 0.11 -0.01 0.08 -0.04 2.03 2.17 2bpiB1 PRO 5 HG3 0.07 0.06 0.10 -0.04 2.03 2.23 2bpiB1 PRO 5 HD2 0.05 0.04 0.18 -0.04 3.68 3.90 2bpiB1 PRO 5 HD3 0.04 0.29 0.40 -0.04 3.65 4.34 2bpiB1 LYS 6 H -0.01 0.06 0.14 -0.55 8.42 8.06 2bpiB1 LYS 6 HA -0.01 0.04 0.38 -0.75 4.32 3.98 2bpiB1 LYS 6 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.88 2bpiB1 LYS 6 HB3 -0.10 0.13 -0.04 -0.04 1.79 1.75 2bpiB1 LYS 6 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 2bpiB1 LYS 6 HG3 -0.08 -0.06 0.11 -0.04 1.46 1.39 2bpiB1 LYS 6 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.70 2bpiB1 LYS 6 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2bpiB1 LYS 6 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2bpiB1 LYS 6 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2bpiB1 LEU 7 H -0.40 0.05 0.18 -0.55 8.37 7.66 2bpiB1 LEU 7 HA -0.57 0.09 0.55 -0.75 4.35 3.66 2bpiB1 LEU 7 HB2 -0.68 -0.05 0.18 -0.04 1.64 1.05 2bpiB1 LEU 7 HB3 -0.69 0.05 0.03 -0.04 1.64 0.98 2bpiB1 LEU 7 HG -1.12 0.02 0.02 -0.04 1.64 0.52 2bpiB1 LEU 7 HD13 -1.77 0.01 0.00 -0.04 0.93 -0.87 2bpiB1 LEU 7 HD23 -0.82 -0.00 -0.04 -0.04 0.89 -0.01 2bpiB1 LYS 8 H -0.66 0.19 0.10 -0.55 8.42 7.50 2bpiB1 LYS 8 HA -0.19 0.15 0.70 -0.75 4.32 4.23 2bpiB1 LYS 8 HB2 -0.13 0.07 0.09 -0.04 1.87 1.86 2bpiB1 LYS 8 HB3 -0.08 -0.02 0.18 -0.04 1.79 1.83 2bpiB1 LYS 8 HG2 -0.17 0.05 -0.14 -0.04 1.46 1.16 2bpiB1 LYS 8 HG3 -0.20 0.04 0.03 -0.04 1.46 1.29 2bpiB1 LYS 8 HD2 -0.07 0.00 0.04 -0.04 1.69 1.63 2bpiB1 LYS 8 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 2bpiB1 LYS 8 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2bpiB1 LYS 8 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.89 2bpiB1 TYR 9 H -0.67 0.18 -0.25 -0.55 8.29 7.00 2bpiB1 TYR 9 HA -0.09 0.13 0.64 -0.75 4.56 4.49 2bpiB1 TYR 9 HB2 -0.08 -0.10 0.11 -0.04 3.06 2.95 2bpiB1 TYR 9 HB3 -0.08 0.16 -0.02 -0.04 2.98 3.00 2bpiB1 TYR 9 HD2 -0.13 0.13 -0.26 -0.04 7.15 6.85 2bpiB1 TYR 9 HE2 -0.15 0.18 -0.06 -0.04 6.85 6.78 2bpiB1 ALA 10 H 0.08 0.14 0.14 -0.55 8.40 8.21 2bpiB1 ALA 10 HA -0.05 0.16 0.51 -0.75 4.34 4.21 2bpiB1 ALA 10 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2bpiB1 LEU 11 H -0.05 0.19 0.17 -0.55 8.37 8.13 2bpiB1 LEU 11 HA -0.05 0.14 0.47 -0.75 4.35 4.15 2bpiB1 LEU 11 HB2 -0.04 -0.02 0.14 -0.04 1.64 1.69 2bpiB1 LEU 11 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 2bpiB1 LEU 11 HG -0.11 0.04 0.01 -0.04 1.64 1.53 2bpiB1 LEU 11 HD13 -0.09 0.01 0.06 -0.04 0.93 0.87 2bpiB1 LEU 11 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2bpiB1 ASN 12 H -0.00 0.05 -0.36 -0.55 8.53 7.67 2bpiB1 ASN 12 HA 0.01 0.09 0.65 -0.75 4.76 4.76 2bpiB1 ASN 12 HB2 -0.00 0.04 0.12 -0.04 2.88 2.99 2bpiB1 ASN 12 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.75 2bpiB1 ASN 12 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 2bpiB1 ASN 12 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2bpiB1 ALA 13 H 0.02 0.57 -0.34 -0.55 8.40 8.10 2bpiB1 ALA 13 HA -0.04 0.04 0.11 -0.75 4.34 3.70 2bpiB1 ALA 13 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 2bpiB1 LEU 14 H -0.02 0.08 -0.43 -0.55 8.37 7.45 2bpiB1 LEU 14 HA -0.04 0.25 0.65 -0.75 4.35 4.46 2bpiB1 LEU 14 HB2 0.08 0.04 -0.04 -0.04 1.64 1.68 2bpiB1 LEU 14 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 2bpiB1 LEU 14 HG -0.16 -0.06 -0.16 -0.04 1.64 1.22 2bpiB1 LEU 14 HD13 0.15 0.01 -0.07 -0.04 0.93 0.98 2bpiB1 LEU 14 HD23 -0.55 0.04 -0.33 -0.04 0.89 0.00 2bpiB1 SER 15 H -0.01 0.28 -0.16 -0.55 8.46 8.03 2bpiB1 SER 15 HA -0.02 0.02 0.34 -0.75 4.49 4.07 2bpiB1 SER 15 HB2 -0.03 0.14 0.09 -0.04 3.95 4.12 2bpiB1 SER 15 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.82 2bpiB1 PRO 16 HA -0.07 -0.04 0.25 -0.51 4.44 4.07 2bpiB1 PRO 16 HB2 -0.07 0.05 0.09 -0.04 2.28 2.30 2bpiB1 PRO 16 HB3 -0.07 -0.02 0.11 -0.04 2.02 1.99 2bpiB1 PRO 16 HG2 -0.26 0.07 0.01 -0.04 2.03 1.80 2bpiB1 PRO 16 HG3 -0.10 0.01 0.07 -0.04 2.03 1.96 2bpiB1 PRO 16 HD2 -0.40 0.19 0.55 -0.04 3.68 3.98 2bpiB1 PRO 16 HD3 -0.14 0.03 -0.02 -0.04 3.65 3.49 2bpiB1 HIS 17 H -0.32 0.35 -0.02 -0.55 8.41 7.88 2bpiB1 HIS 17 HA 0.20 0.01 0.26 -0.75 4.63 4.35 2bpiB1 HIS 17 HB2 0.06 0.06 0.07 -0.04 3.26 3.41 2bpiB1 HIS 17 HB3 0.09 0.00 0.03 -0.04 3.20 3.27 2bpiB1 HIS 17 HD2 0.08 -0.06 -0.00 -0.04 6.97 6.95 2bpiB1 HIS 17 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2bpiB1 ILE 18 H 0.21 0.55 -0.01 -0.55 8.25 8.45 2bpiB1 ILE 18 HA 0.36 0.11 0.56 -0.75 4.18 4.46 2bpiB1 ILE 18 HB 0.27 -0.02 0.01 -0.04 1.89 2.11 2bpiB1 ILE 18 HG12 0.56 0.08 0.05 -0.04 1.49 2.14 2bpiB1 ILE 18 HG13 0.34 -0.01 -0.34 -0.04 1.21 1.15 2bpiB1 ILE 18 HG23 0.41 0.01 -0.03 -0.04 0.93 1.28 2bpiB1 ILE 18 HD13 0.48 0.00 -0.02 -0.04 0.88 1.30 2bpiB1 SER 19 H 0.19 0.07 0.04 -0.55 8.46 8.21 2bpiB1 SER 19 HA 0.07 0.18 0.34 -0.75 4.49 4.33 2bpiB1 SER 19 HB2 0.05 -0.05 0.12 -0.04 3.95 4.03 2bpiB1 SER 19 HB3 0.04 0.20 0.02 -0.04 3.93 4.15 2bpiB1 GLU 20 H 0.05 0.18 0.15 -0.55 8.60 8.43 2bpiB1 GLU 20 HA 0.05 0.41 0.53 -0.75 4.29 4.53 2bpiB1 GLU 20 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 2bpiB1 GLU 20 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 2bpiB1 GLU 20 HG2 0.02 0.01 -0.21 -0.04 2.34 2.11 2bpiB1 GLU 20 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 2bpiB1 GLU 21 H 0.08 0.10 -0.10 -0.55 8.60 8.13 2bpiB1 GLU 21 HA 0.13 0.10 0.36 -0.75 4.29 4.13 2bpiB1 GLU 21 HB2 0.11 0.05 0.08 -0.04 2.09 2.28 2bpiB1 GLU 21 HB3 0.13 -0.05 0.02 -0.04 1.99 2.05 2bpiB1 GLU 21 HG2 0.37 -0.02 -0.21 -0.04 2.34 2.43 2bpiB1 GLU 21 HG3 0.30 0.03 0.02 -0.04 2.34 2.64 2bpiB1 THR 22 H 0.18 0.05 -0.30 -0.55 8.28 7.66 2bpiB1 THR 22 HA 0.30 0.03 0.35 -0.75 4.39 4.31 2bpiB1 THR 22 HB 0.26 0.08 0.13 -0.04 4.32 4.75 2bpiB1 THR 22 HG23 0.41 0.07 -0.09 -0.04 1.22 1.57 2bpiB1 LEU 23 H 0.22 0.57 -0.10 -0.55 8.37 8.51 2bpiB1 LEU 23 HA 0.30 -0.04 0.30 -0.75 4.35 4.16 2bpiB1 LEU 23 HB2 0.07 0.20 0.19 -0.04 1.64 2.05 2bpiB1 LEU 23 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 2bpiB1 LEU 23 HG 0.20 -0.06 0.02 -0.04 1.64 1.75 2bpiB1 LEU 23 HD13 0.22 0.03 -0.09 -0.04 0.93 1.05 2bpiB1 LEU 23 HD23 -0.28 0.01 -0.02 -0.04 0.89 0.55 2bpiB1 ASN 24 H 0.10 0.50 -0.37 -0.55 8.53 8.22 2bpiB1 ASN 24 HA -0.02 -0.02 0.62 -0.75 4.76 4.59 2bpiB1 ASN 24 HB2 -0.04 0.01 0.11 -0.04 2.88 2.92 2bpiB1 ASN 24 HB3 -0.12 0.11 0.18 -0.04 2.79 2.92 2bpiB1 ASN 24 HD21 -0.34 0.00 -0.05 -0.04 7.03 6.60 2bpiB1 ASN 24 HD22 -0.54 0.01 -0.06 -0.04 7.74 7.11 2bpiB1 PHE 25 H 0.27 0.57 0.07 -0.55 8.34 8.70 2bpiB1 PHE 25 HA 0.04 0.03 0.49 -0.75 4.62 4.42 2bpiB1 PHE 25 HB2 0.13 0.06 0.20 -0.04 3.15 3.50 2bpiB1 PHE 25 HB3 0.11 -0.05 0.05 -0.04 3.06 3.12 2bpiB1 PHE 25 HD2 0.01 0.06 0.01 -0.04 7.28 7.32 2bpiB1 PHE 25 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2bpiB1 PHE 25 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2bpiB1 HIS 26 H 0.48 0.91 0.06 -0.55 8.41 9.33 2bpiB1 HIS 26 HA 0.35 -0.04 0.25 -0.75 4.63 4.44 2bpiB1 HIS 26 HB2 0.48 0.07 -0.00 -0.04 3.26 3.77 2bpiB1 HIS 26 HB3 0.84 0.01 0.01 -0.04 3.20 4.02 2bpiB1 HIS 26 HD2 0.10 -0.08 0.01 -0.04 6.97 6.96 2bpiB1 HIS 26 HE1 -0.32 0.01 -0.05 -0.04 7.75 7.34 2bpiB1 TYR 27 H 0.35 0.52 -0.08 -0.55 8.29 8.53 2bpiB1 TYR 27 HA 0.33 0.02 0.49 -0.75 4.56 4.65 2bpiB1 TYR 27 HB2 -0.75 -0.05 0.11 -0.04 3.06 2.33 2bpiB1 TYR 27 HB3 -0.25 0.15 0.23 -0.04 2.98 3.07 2bpiB1 TYR 27 HD2 -0.05 -0.03 -0.03 -0.04 7.15 6.99 2bpiB1 TYR 27 HE2 -0.15 0.05 -0.06 -0.04 6.85 6.65 2bpiB1 ASN 28 H 0.04 0.34 0.15 -0.55 8.53 8.51 2bpiB1 ASN 28 HA -0.31 0.03 0.35 -0.75 4.76 4.08 2bpiB1 ASN 28 HB2 -0.13 0.16 0.18 -0.04 2.88 3.05 2bpiB1 ASN 28 HB3 -0.14 -0.04 0.12 -0.04 2.79 2.69 2bpiB1 ASN 28 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 2bpiB1 ASN 28 HD22 -0.08 -0.01 0.10 -0.04 7.74 7.71 2bpiB1 LYS 29 H -0.02 0.29 -0.42 -0.55 8.42 7.72 2bpiB1 LYS 29 HA -0.14 0.17 0.92 -0.75 4.32 4.52 2bpiB1 LYS 29 HB2 -0.07 0.10 0.25 -0.04 1.87 2.12 2bpiB1 LYS 29 HB3 -0.14 -0.05 0.03 -0.04 1.79 1.58 2bpiB1 LYS 29 HG2 -0.23 0.02 -0.15 -0.04 1.46 1.06 2bpiB1 LYS 29 HG3 -0.21 -0.09 0.01 -0.04 1.46 1.12 2bpiB1 LYS 29 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.52 2bpiB1 LYS 29 HD3 -0.12 0.03 -0.04 -0.04 1.68 1.51 2bpiB1 LYS 29 HE2 -0.15 -0.01 -0.05 -0.04 2.99 2.73 2bpiB1 LYS 29 HE3 -0.18 0.05 -0.13 -0.04 2.99 2.69 2bpiB1 HIS 30 H -0.02 0.56 0.19 -0.55 8.41 8.59 2bpiB1 HIS 30 HA -0.32 -0.01 0.45 -0.75 4.63 4.00 2bpiB1 HIS 30 HB2 0.00 0.22 0.28 -0.04 3.26 3.73 2bpiB1 HIS 30 HB3 -0.32 -0.04 -0.04 -0.04 3.20 2.76 2bpiB1 HIS 30 HD2 -0.07 0.01 -0.27 -0.04 6.97 6.59 2bpiB1 HIS 30 HE1 -0.10 -0.02 -0.02 -0.04 7.75 7.57 2bpiB1 HIS 31 H 0.23 0.79 0.20 -0.55 8.41 9.08 2bpiB1 HIS 31 HA 0.09 0.01 0.45 -0.75 4.63 4.42 2bpiB1 HIS 31 HB2 0.32 0.03 0.15 -0.04 3.26 3.71 2bpiB1 HIS 31 HB3 0.01 0.16 0.21 -0.04 3.20 3.54 2bpiB1 HIS 31 HD2 0.19 -0.09 0.08 -0.04 6.97 7.11 2bpiB1 HIS 31 HE1 0.50 0.01 -0.13 -0.04 7.75 8.07 2bpiB1 ALA 32 H -0.15 0.46 -0.22 -0.55 8.40 7.94 2bpiB1 ALA 32 HA -0.19 -0.03 0.39 -0.75 4.34 3.75 2bpiB1 ALA 32 HB3 -0.22 0.06 0.07 -0.04 1.41 1.27 2bpiB1 GLY 33 H -0.17 0.61 -0.27 -0.55 8.43 8.06 2bpiB1 GLY 33 HA2 -0.13 -0.05 0.43 -0.51 4.01 3.74 2bpiB1 GLY 33 HA3 -0.26 0.10 0.31 -0.51 4.01 3.65 2bpiB1 TYR 34 H -0.09 0.51 -0.30 -0.55 8.29 7.86 2bpiB1 TYR 34 HA 0.01 -0.01 0.53 -0.75 4.56 4.33 2bpiB1 TYR 34 HB2 0.09 0.16 0.11 -0.04 3.06 3.38 2bpiB1 TYR 34 HB3 0.04 0.08 0.07 -0.04 2.98 3.14 2bpiB1 TYR 34 HD2 -0.07 -0.02 -0.04 -0.04 7.15 6.97 2bpiB1 TYR 34 HE2 -0.21 -0.07 -0.11 -0.04 6.85 6.42 2bpiB1 VAL 35 H 0.08 0.41 -0.04 -0.55 8.24 8.13 2bpiB1 VAL 35 HA 0.07 0.01 0.45 -0.75 4.13 3.91 2bpiB1 VAL 35 HB -0.04 0.14 0.21 -0.04 2.12 2.39 2bpiB1 VAL 35 HG13 -0.01 -0.06 -0.18 -0.04 0.97 0.68 2bpiB1 VAL 35 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 2bpiB1 ASN 36 H -0.02 0.67 -0.00 -0.55 8.53 8.63 2bpiB1 ASN 36 HA -0.01 0.04 0.36 -0.75 4.76 4.40 2bpiB1 ASN 36 HB2 -0.04 0.06 0.08 -0.04 2.88 2.94 2bpiB1 ASN 36 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.71 2bpiB1 ASN 36 HD21 -0.08 -0.02 -0.05 -0.04 7.03 6.84 2bpiB1 ASN 36 HD22 -0.07 -0.03 -0.06 -0.04 7.74 7.55 2bpiB1 LYS 37 H 0.01 0.54 -0.19 -0.55 8.42 8.23 2bpiB1 LYS 37 HA 0.02 0.02 0.51 -0.75 4.32 4.11 2bpiB1 LYS 37 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2bpiB1 LYS 37 HB3 0.07 0.07 0.14 -0.04 1.79 2.03 2bpiB1 LYS 37 HG2 0.07 -0.01 -0.07 -0.04 1.46 1.41 2bpiB1 LYS 37 HG3 0.04 -0.06 0.10 -0.04 1.46 1.50 2bpiB1 LYS 37 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2bpiB1 LYS 37 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 2bpiB1 LYS 37 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 2bpiB1 LYS 37 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 2bpiB1 LEU 38 H 0.06 0.48 -0.36 -0.55 8.37 8.00 2bpiB1 LEU 38 HA 0.04 -0.04 0.34 -0.75 4.35 3.94 2bpiB1 LEU 38 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 2bpiB1 LEU 38 HB3 0.05 0.12 0.14 -0.04 1.64 1.91 2bpiB1 LEU 38 HG 0.03 -0.01 -0.21 -0.04 1.64 1.40 2bpiB1 LEU 38 HD13 -0.02 -0.05 -0.01 -0.04 0.93 0.82 2bpiB1 LEU 38 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 2bpiB1 ASN 39 H 0.03 0.66 0.01 -0.55 8.53 8.69 2bpiB1 ASN 39 HA 0.04 0.01 0.40 -0.75 4.76 4.46 2bpiB1 ASN 39 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 2bpiB1 ASN 39 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 2bpiB1 ASN 39 HD21 0.01 0.49 0.13 -0.04 7.03 7.62 2bpiB1 ASN 39 HD22 0.00 -0.11 -0.04 -0.04 7.74 7.56 2bpiB1 THR 40 H 0.03 0.38 -0.40 -0.55 8.28 7.74 2bpiB1 THR 40 HA 0.02 0.01 0.49 -0.75 4.39 4.16 2bpiB1 THR 40 HB 0.02 0.14 0.20 -0.04 4.32 4.65 2bpiB1 THR 40 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.07 2bpiB1 LEU 41 H 0.04 0.55 -0.02 -0.55 8.37 8.40 2bpiB1 LEU 41 HA 0.05 0.02 0.30 -0.75 4.35 3.96 2bpiB1 LEU 41 HB2 0.05 0.09 0.10 -0.04 1.64 1.84 2bpiB1 LEU 41 HB3 0.06 -0.12 0.05 -0.04 1.64 1.59 2bpiB1 LEU 41 HG 0.05 0.13 0.07 -0.04 1.64 1.85 2bpiB1 LEU 41 HD13 0.06 -0.05 -0.15 -0.04 0.93 0.75 2bpiB1 LEU 41 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2bpiB1 ILE 42 H 0.06 0.41 -0.41 -0.55 8.25 7.76 2bpiB1 ILE 42 HA 0.13 0.11 0.81 -0.75 4.18 4.47 2bpiB1 ILE 42 HB 0.17 -0.18 -0.17 -0.04 1.89 1.67 2bpiB1 ILE 42 HG12 0.06 0.19 -0.08 -0.04 1.49 1.63 2bpiB1 ILE 42 HG13 0.07 0.04 -0.39 -0.04 1.21 0.89 2bpiB1 ILE 42 HG23 0.08 0.02 -0.15 -0.04 0.93 0.84 2bpiB1 ILE 42 HD13 0.07 0.00 -0.21 -0.04 0.88 0.70 2bpiB1 LYS 43 H 0.05 0.36 -0.15 -0.55 8.42 8.13 2bpiB1 LYS 43 HA 0.04 0.03 0.37 -0.75 4.32 4.01 2bpiB1 LYS 43 HB2 0.03 0.22 0.22 -0.04 1.87 2.30 2bpiB1 LYS 43 HB3 0.03 -0.12 0.09 -0.04 1.79 1.74 2bpiB1 LYS 43 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 2bpiB1 LYS 43 HG3 0.02 0.04 0.08 -0.04 1.46 1.56 2bpiB1 LYS 43 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2bpiB1 LYS 43 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2bpiB1 LYS 43 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2bpiB1 LYS 43 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2bpiB1 ASP 44 H 0.03 0.12 -0.20 -0.55 8.40 7.81 2bpiB1 ASP 44 HA 0.02 0.26 0.97 -0.75 4.63 5.13 2bpiB1 ASP 44 HB2 0.02 -0.04 0.18 -0.04 2.71 2.83 2bpiB1 ASP 44 HB3 0.01 -0.02 0.11 -0.04 2.70 2.77 2bpiB1 THR 45 H 0.04 0.47 -0.02 -0.55 8.28 8.21 2bpiB1 THR 45 HA -0.01 0.15 0.46 -0.75 4.39 4.24 2bpiB1 THR 45 HB -0.01 -0.04 0.21 -0.04 4.32 4.43 2bpiB1 THR 45 HG23 0.06 0.01 -0.02 -0.04 1.22 1.23 2bpiB1 PRO 46 HA -0.10 0.11 0.59 -0.51 4.44 4.53 2bpiB1 PRO 46 HB2 -0.56 0.02 0.03 -0.04 2.28 1.73 2bpiB1 PRO 46 HB3 -0.21 0.04 0.09 -0.04 2.02 1.90 2bpiB1 PRO 46 HG2 -0.23 0.05 0.08 -0.04 2.03 1.90 2bpiB1 PRO 46 HG3 -0.13 0.05 0.08 -0.04 2.03 2.00 2bpiB1 PRO 46 HD2 -0.18 0.09 0.22 -0.04 3.68 3.77 2bpiB1 PRO 46 HD3 -0.08 0.15 0.15 -0.04 3.65 3.83 2bpiB1 PHE 47 H -0.16 0.10 -0.24 -0.55 8.34 7.49 2bpiB1 PHE 47 HA 0.02 0.03 0.19 -0.75 4.62 4.11 2bpiB1 PHE 47 HB2 0.03 0.05 0.00 -0.04 3.15 3.19 2bpiB1 PHE 47 HB3 0.03 0.03 0.00 -0.04 3.06 3.08 2bpiB1 PHE 47 HD2 0.03 0.02 -0.05 -0.04 7.28 7.23 2bpiB1 PHE 47 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 2bpiB1 PHE 47 HZ 0.02 0.12 -0.23 -0.04 7.32 7.20 2bpiB1 ALA 48 H 0.07 0.32 -0.48 -0.55 8.40 7.77 2bpiB1 ALA 48 HA 0.09 0.01 0.05 -0.75 4.34 3.73 2bpiB1 ALA 48 HB3 0.04 0.06 0.08 -0.04 1.41 1.55 2bpiB1 GLU 49 H 0.05 0.10 -0.19 -0.55 8.60 8.02 2bpiB1 GLU 49 HA 0.04 0.20 0.78 -0.75 4.29 4.56 2bpiB1 GLU 49 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 2bpiB1 GLU 49 HB3 0.03 -0.04 0.01 -0.04 1.99 1.94 2bpiB1 GLU 49 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2bpiB1 GLU 49 HG3 0.03 0.03 -0.16 -0.04 2.34 2.20 2bpiB1 LYS 50 H 0.09 0.08 -0.17 -0.55 8.42 7.87 2bpiB1 LYS 50 HA 0.06 0.01 0.49 -0.75 4.32 4.13 2bpiB1 LYS 50 HB2 0.21 0.10 -0.00 -0.04 1.87 2.14 2bpiB1 LYS 50 HB3 0.13 -0.09 0.01 -0.04 1.79 1.79 2bpiB1 LYS 50 HG2 0.06 0.02 -0.00 -0.04 1.46 1.50 2bpiB1 LYS 50 HG3 0.13 -0.01 -0.10 -0.04 1.46 1.43 2bpiB1 LYS 50 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 2bpiB1 LYS 50 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2bpiB1 LYS 50 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 2bpiB1 LYS 50 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.89 2bpiB1 SER 51 H 0.06 0.05 0.14 -0.55 8.46 8.16 2bpiB1 SER 51 HA 0.06 0.24 0.58 -0.75 4.49 4.61 2bpiB1 SER 51 HB2 0.05 0.12 0.12 -0.04 3.95 4.20 2bpiB1 SER 51 HB3 0.04 -0.17 0.07 -0.04 3.93 3.83 2bpiB1 LEU 52 H 0.08 0.23 0.13 -0.55 8.37 8.26 2bpiB1 LEU 52 HA 0.05 0.10 0.32 -0.75 4.35 4.07 2bpiB1 LEU 52 HB2 0.12 0.09 0.15 -0.04 1.64 1.97 2bpiB1 LEU 52 HB3 0.18 -0.07 0.13 -0.04 1.64 1.84 2bpiB1 LEU 52 HG 0.21 -0.03 -0.15 -0.04 1.64 1.63 2bpiB1 LEU 52 HD13 0.09 0.03 0.06 -0.04 0.93 1.06 2bpiB1 LEU 52 HD23 0.30 0.01 -0.03 -0.04 0.89 1.13 2bpiB1 LEU 53 H 0.04 0.11 -0.12 -0.55 8.37 7.85 2bpiB1 LEU 53 HA -0.23 0.06 0.45 -0.75 4.35 3.88 2bpiB1 LEU 53 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.60 2bpiB1 LEU 53 HB3 -0.13 0.07 -0.08 -0.04 1.64 1.46 2bpiB1 LEU 53 HG -0.10 -0.02 0.01 -0.04 1.64 1.49 2bpiB1 LEU 53 HD13 -0.11 0.03 -0.02 -0.04 0.93 0.78 2bpiB1 LEU 53 HD23 -0.95 0.00 -0.02 -0.04 0.89 -0.11 2bpiB1 ASP 54 H 0.00 0.05 -0.23 -0.55 8.40 7.67 2bpiB1 ASP 54 HA -0.01 0.06 0.38 -0.75 4.63 4.31 2bpiB1 ASP 54 HB2 0.06 -0.00 0.11 -0.04 2.71 2.83 2bpiB1 ASP 54 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 2bpiB1 ILE 55 H 0.01 0.67 -0.22 -0.55 8.25 8.16 2bpiB1 ILE 55 HA -0.18 -0.03 0.37 -0.75 4.18 3.58 2bpiB1 ILE 55 HB -0.06 0.11 0.07 -0.04 1.89 1.97 2bpiB1 ILE 55 HG12 0.07 -0.08 -0.11 -0.04 1.49 1.34 2bpiB1 ILE 55 HG13 0.05 0.13 -0.38 -0.04 1.21 0.96 2bpiB1 ILE 55 HG23 -0.35 -0.02 -0.18 -0.04 0.93 0.34 2bpiB1 ILE 55 HD13 0.03 0.04 -0.17 -0.04 0.88 0.74 2bpiB1 VAL 56 H -0.08 0.66 0.01 -0.55 8.24 8.29 2bpiB1 VAL 56 HA 0.06 -0.07 0.37 -0.75 4.13 3.73 2bpiB1 VAL 56 HB -0.20 0.12 0.14 -0.04 2.12 2.14 2bpiB1 VAL 56 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 2bpiB1 VAL 56 HG23 -0.14 0.01 -0.20 -0.04 0.95 0.58 2bpiB1 LYS 57 H -0.07 0.61 -0.25 -0.55 8.42 8.15 2bpiB1 LYS 57 HA -0.07 -0.01 0.34 -0.75 4.32 3.83 2bpiB1 LYS 57 HB2 -0.04 0.03 0.17 -0.04 1.87 1.98 2bpiB1 LYS 57 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 2bpiB1 LYS 57 HG2 -0.11 0.02 -0.05 -0.04 1.46 1.28 2bpiB1 LYS 57 HG3 -0.15 -0.05 -0.06 -0.04 1.46 1.16 2bpiB1 LYS 57 HD2 -0.08 -0.09 -0.29 -0.04 1.69 1.19 2bpiB1 LYS 57 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.51 2bpiB1 LYS 57 HE2 -0.08 0.02 -0.06 -0.04 2.99 2.84 2bpiB1 LYS 57 HE3 -0.14 0.01 -0.08 -0.04 2.99 2.74 2bpiB1 GLU 58 H 0.01 0.52 0.00 -0.55 8.60 8.59 2bpiB1 GLU 58 HA 0.04 0.11 0.63 -0.75 4.29 4.33 2bpiB1 GLU 58 HB2 0.38 -0.02 0.01 -0.04 2.09 2.41 2bpiB1 GLU 58 HB3 0.21 -0.09 0.04 -0.04 1.99 2.11 2bpiB1 GLU 58 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 2bpiB1 GLU 58 HG3 0.08 0.13 0.03 -0.04 2.34 2.54 2bpiB1 SER 59 H -0.08 0.66 0.06 -0.55 8.46 8.55 2bpiB1 SER 59 HA 0.05 0.01 0.56 -0.75 4.49 4.36 2bpiB1 SER 59 HB2 -0.21 -0.16 0.04 -0.04 3.95 3.58 2bpiB1 SER 59 HB3 -0.75 -0.02 0.02 -0.04 3.93 3.14 2bpiB1 SER 60 H 0.05 0.13 0.19 -0.55 8.46 8.29 2bpiB1 SER 60 HA -0.02 0.20 0.47 -0.75 4.49 4.39 2bpiB1 SER 60 HB2 -0.00 -0.14 0.21 -0.04 3.95 3.98 2bpiB1 SER 60 HB3 -0.03 0.21 -0.00 -0.04 3.93 4.07 2bpiB1 GLY 61 H 0.06 0.20 0.15 -0.55 8.43 8.29 2bpiB1 GLY 61 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 2bpiB1 GLY 61 HA3 0.08 0.04 0.44 -0.51 4.01 4.06 2bpiB1 ALA 62 H 0.08 0.20 0.22 -0.55 8.40 8.36 2bpiB1 ALA 62 HA 0.10 0.06 0.33 -0.75 4.34 4.07 2bpiB1 ALA 62 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 2bpiB1 ILE 63 H 0.07 0.19 -0.12 -0.55 8.25 7.83 2bpiB1 ILE 63 HA 0.01 0.12 0.44 -0.75 4.18 4.00 2bpiB1 ILE 63 HB -0.02 0.07 0.13 -0.04 1.89 2.02 2bpiB1 ILE 63 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 2bpiB1 ILE 63 HG13 0.06 -0.11 -0.00 -0.04 1.21 1.11 2bpiB1 ILE 63 HG23 -0.26 0.01 -0.14 -0.04 0.93 0.50 2bpiB1 ILE 63 HD13 0.18 0.04 -0.02 -0.04 0.88 1.03 2bpiB1 PHE 64 H 0.14 0.40 -0.35 -0.55 8.34 7.98 2bpiB1 PHE 64 HA -0.09 0.08 0.27 -0.75 4.62 4.12 2bpiB1 PHE 64 HB2 -0.07 0.13 -0.45 -0.04 3.15 2.73 2bpiB1 PHE 64 HB3 -0.01 -0.04 -0.25 -0.04 3.06 2.72 2bpiB1 PHE 64 HD2 -0.03 0.08 -0.12 -0.04 7.28 7.16 2bpiB1 PHE 64 HE2 -0.03 -0.06 -0.15 -0.04 7.38 7.10 2bpiB1 PHE 64 HZ -0.04 -0.06 -0.14 -0.04 7.32 7.05 2bpiB1 ASN 65 H 0.14 0.50 -0.20 -0.55 8.53 8.41 2bpiB1 ASN 65 HA -0.12 -0.01 0.38 -0.75 4.76 4.25 2bpiB1 ASN 65 HB2 0.09 0.07 0.08 -0.04 2.88 3.08 2bpiB1 ASN 65 HB3 0.11 -0.01 -0.05 -0.04 2.79 2.80 2bpiB1 ASN 65 HD21 0.16 -0.03 -0.07 -0.04 7.03 7.04 2bpiB1 ASN 65 HD22 0.14 -0.00 -0.07 -0.04 7.74 7.77 2bpiB1 ASN 66 H -0.01 0.43 -0.30 -0.55 8.53 8.10 2bpiB1 ASN 66 HA -0.03 0.02 0.44 -0.75 4.76 4.43 2bpiB1 ASN 66 HB2 0.04 0.09 0.09 -0.04 2.88 3.05 2bpiB1 ASN 66 HB3 0.11 0.13 0.02 -0.04 2.79 3.02 2bpiB1 ASN 66 HD21 0.11 -0.10 -0.00 -0.04 7.03 6.99 2bpiB1 ASN 66 HD22 0.07 0.34 0.06 -0.04 7.74 8.18 2bpiB1 ALA 67 H -0.11 0.59 -0.10 -0.55 8.40 8.23 2bpiB1 ALA 67 HA -0.02 0.02 0.45 -0.75 4.34 4.03 2bpiB1 ALA 67 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.29 2bpiB1 ALA 68 H -0.52 0.79 0.01 -0.55 8.40 8.13 2bpiB1 ALA 68 HA -0.17 -0.06 0.41 -0.75 4.34 3.77 2bpiB1 ALA 68 HB3 -0.80 0.05 0.06 -0.04 1.41 0.67 2bpiB1 GLN 69 H -0.32 0.48 -0.23 -0.55 8.47 7.86 2bpiB1 GLN 69 HA -0.16 -0.01 0.40 -0.75 4.36 3.84 2bpiB1 GLN 69 HB2 -0.88 0.15 0.18 -0.04 2.15 1.55 2bpiB1 GLN 69 HB3 -1.35 -0.07 0.01 -0.04 2.02 0.57 2bpiB1 GLN 69 HG2 -0.25 0.14 0.10 -0.04 2.40 2.35 2bpiB1 GLN 69 HG3 -0.72 -0.08 -0.02 -0.04 2.39 1.53 2bpiB1 GLN 69 HE21 -0.57 -0.03 -0.06 -0.04 6.97 6.27 2bpiB1 GLN 69 HE22 -0.85 -0.04 -0.06 -0.04 7.69 6.70 2bpiB1 ILE 70 H -0.03 0.49 -0.35 -0.55 8.25 7.82 2bpiB1 ILE 70 HA 0.35 0.00 0.38 -0.75 4.18 4.17 2bpiB1 ILE 70 HB 0.15 0.13 0.17 -0.04 1.89 2.31 2bpiB1 ILE 70 HG12 0.24 -0.11 -0.15 -0.04 1.49 1.43 2bpiB1 ILE 70 HG13 0.12 0.50 0.07 -0.04 1.21 1.86 2bpiB1 ILE 70 HG23 0.22 -0.03 -0.12 -0.04 0.93 0.96 2bpiB1 ILE 70 HD13 0.09 0.01 -0.14 -0.04 0.88 0.79 2bpiB1 TRP 71 H 0.24 0.50 -0.01 -0.55 7.97 8.16 2bpiB1 TRP 71 HA 0.09 0.00 0.46 -0.75 4.62 4.42 2bpiB1 TRP 71 HB2 -0.03 0.03 0.07 -0.04 3.23 3.26 2bpiB1 TRP 71 HB3 -0.10 0.09 0.11 -0.04 3.23 3.28 2bpiB1 TRP 71 HD1 0.04 -0.05 -0.02 -0.04 7.22 7.15 2bpiB1 TRP 71 HE1 0.05 0.00 -0.03 -0.04 10.20 10.19 2bpiB1 TRP 71 HE3 -0.12 0.09 -0.29 -0.04 7.59 7.23 2bpiB1 TRP 71 HZ2 -0.11 0.05 -0.04 -0.04 7.44 7.30 2bpiB1 TRP 71 HZ3 -0.33 -0.01 -0.10 -0.04 7.13 6.64 2bpiB1 TRP 71 HH2 -0.82 0.04 -0.05 -0.04 7.19 6.31 2bpiB1 ASN 72 H 0.07 0.99 -0.01 -0.55 8.53 9.03 2bpiB1 ASN 72 HA -0.14 -0.03 0.34 -0.75 4.76 4.17 2bpiB1 ASN 72 HB2 -0.63 0.05 0.08 -0.04 2.88 2.34 2bpiB1 ASN 72 HB3 -2.41 -0.09 -0.07 -0.04 2.79 0.18 2bpiB1 ASN 72 HD21 -0.22 0.35 -0.26 -0.04 7.03 6.85 2bpiB1 ASN 72 HD22 -0.54 -0.11 -0.16 -0.04 7.74 6.89 2bpiB1 HIS 73 H -0.13 0.61 -0.26 -0.55 8.41 8.08 2bpiB1 HIS 73 HA -0.28 -0.04 0.38 -0.75 4.63 3.93 2bpiB1 HIS 73 HB2 -0.95 0.20 0.19 -0.04 3.26 2.66 2bpiB1 HIS 73 HB3 -0.82 -0.08 0.01 -0.04 3.20 2.27 2bpiB1 HIS 73 HD2 -0.46 -0.05 -0.04 -0.04 6.97 6.38 2bpiB1 HIS 73 HE1 -0.18 -0.05 -0.03 -0.04 7.75 7.44 2bpiB1 THR 74 H 0.01 0.59 -0.08 -0.55 8.28 8.25 2bpiB1 THR 74 HA 0.41 0.01 0.41 -0.75 4.39 4.47 2bpiB1 THR 74 HB -0.05 0.09 0.18 -0.04 4.32 4.50 2bpiB1 THR 74 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 2bpiB1 PHE 75 H -0.24 0.55 -0.25 -0.55 8.34 7.85 2bpiB1 PHE 75 HA -0.19 0.01 0.27 -0.75 4.62 3.96 2bpiB1 PHE 75 HB2 -1.03 0.10 0.05 -0.04 3.15 2.23 2bpiB1 PHE 75 HB3 -0.28 0.07 0.02 -0.04 3.06 2.83 2bpiB1 PHE 75 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.05 2bpiB1 PHE 75 HE2 0.25 -0.06 -0.34 -0.04 7.38 7.20 2bpiB1 PHE 75 HZ 0.09 0.16 -0.63 -0.04 7.32 6.90 2bpiB1 TYR 76 H -0.10 0.44 -0.29 -0.55 8.29 7.79 2bpiB1 TYR 76 HA -0.14 0.04 0.43 -0.75 4.56 4.14 2bpiB1 TYR 76 HB2 -0.11 -0.02 0.01 -0.04 3.06 2.90 2bpiB1 TYR 76 HB3 -0.63 0.19 0.20 -0.04 2.98 2.70 2bpiB1 TYR 76 HD2 -1.05 0.07 -0.05 -0.04 7.15 6.08 2bpiB1 TYR 76 HE2 -0.56 -0.01 0.01 -0.04 6.85 6.24 2bpiB1 TRP 77 H -0.28 0.59 -0.03 -0.55 7.97 7.71 2bpiB1 TRP 77 HA -0.24 0.00 0.47 -0.75 4.62 4.10 2bpiB1 TRP 77 HB2 -0.15 0.11 0.12 -0.04 3.23 3.27 2bpiB1 TRP 77 HB3 -0.24 -0.11 0.05 -0.04 3.23 2.89 2bpiB1 TRP 77 HD1 0.27 0.01 -0.16 -0.04 7.22 7.29 2bpiB1 TRP 77 HE1 0.64 -0.05 -0.10 -0.04 10.20 10.65 2bpiB1 TRP 77 HE3 -0.11 0.05 -0.02 -0.04 7.59 7.47 2bpiB1 TRP 77 HZ2 0.00 -0.05 -0.26 -0.04 7.44 7.09 2bpiB1 TRP 77 HZ3 0.13 -0.01 -0.05 -0.04 7.13 7.16 2bpiB1 TRP 77 HH2 0.22 -0.08 -0.07 -0.04 7.19 7.21 2bpiB1 ASP 78 H -0.23 0.48 -0.17 -0.55 8.40 7.93 2bpiB1 ASP 78 HA -0.36 0.07 0.59 -0.75 4.63 4.18 2bpiB1 ASP 78 HB2 -1.18 0.11 0.07 -0.04 2.71 1.66 2bpiB1 ASP 78 HB3 -1.86 -0.08 0.09 -0.04 2.70 0.80 2bpiB1 SER 79 H -0.35 0.27 -0.32 -0.55 8.46 7.52 2bpiB1 SER 79 HA -0.03 0.01 0.68 -0.75 4.49 4.39 2bpiB1 SER 79 HB2 -0.01 0.19 0.28 -0.04 3.95 4.36 2bpiB1 SER 79 HB3 0.11 -0.12 0.28 -0.04 3.93 4.16 2bpiB1 MET 80 H -0.18 0.30 -0.58 -0.55 8.47 7.47 2bpiB1 MET 80 HA -0.38 0.25 0.82 -0.75 4.52 4.45 2bpiB1 MET 80 HB2 -0.12 0.04 0.01 -0.04 2.15 2.04 2bpiB1 MET 80 HB3 -0.29 -0.06 0.09 -0.04 2.03 1.73 2bpiB1 MET 80 HG2 -0.58 -0.02 -0.20 -0.04 2.63 1.79 2bpiB1 MET 80 HG3 -0.16 0.00 -0.31 -0.04 2.56 2.06 2bpiB1 MET 80 HE3 -0.49 0.06 -0.06 -0.04 2.10 1.58 2bpiB1 GLY 81 H -0.33 0.45 0.27 -0.55 8.43 8.28 2bpiB1 GLY 81 HA2 -0.51 0.00 0.40 -0.51 4.01 3.39 2bpiB1 GLY 81 HA3 -0.17 0.05 0.35 -0.51 4.01 3.72 2bpiB1 PRO 82 HA -0.13 0.22 0.88 -0.51 4.44 4.90 2bpiB1 PRO 82 HB2 -0.05 -0.01 0.08 -0.04 2.28 2.25 2bpiB1 PRO 82 HB3 -0.11 0.13 0.24 -0.04 2.02 2.24 2bpiB1 PRO 82 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 2bpiB1 PRO 82 HG3 -0.04 -0.09 0.12 -0.04 2.03 1.99 2bpiB1 PRO 82 HD2 -0.09 0.13 0.22 -0.04 3.68 3.90 2bpiB1 PRO 82 HD3 -0.47 0.03 0.08 -0.04 3.65 3.24 2bpiB1 ASP 83 H -0.03 0.15 0.16 -0.55 8.40 8.13 2bpiB1 ASP 83 HA -0.01 0.01 0.36 -0.75 4.63 4.24 2bpiB1 ASP 83 HB2 -0.01 0.12 0.08 -0.04 2.71 2.86 2bpiB1 ASP 83 HB3 -0.00 -0.03 0.18 -0.04 2.70 2.81 2bpiB1 CYS 84 H -0.07 0.11 -0.25 -0.55 8.50 7.75 2bpiB1 CYS 84 HA 0.02 0.08 0.76 -0.75 4.58 4.69 2bpiB1 CYS 84 HB2 -0.19 0.16 -0.17 -0.04 2.97 2.73 2bpiB1 CYS 84 HB3 -0.21 0.13 -0.05 -0.04 2.97 2.80 2bpiB1 GLY 85 H -0.20 0.59 0.05 -0.55 8.43 8.32 2bpiB1 GLY 85 HA2 -0.10 0.03 0.21 -0.51 4.01 3.63 2bpiB1 GLY 85 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 2bpiB1 GLY 86 H 0.14 0.14 0.19 -0.55 8.43 8.36 2bpiB1 GLY 86 HA2 0.14 -0.07 0.32 -0.51 4.01 3.89 2bpiB1 GLY 86 HA3 0.09 -0.01 0.34 -0.51 4.01 3.92 2bpiB1 GLU 87 H -0.05 0.01 0.15 -0.55 8.60 8.18 2bpiB1 GLU 87 HA -0.77 -0.02 0.30 -0.75 4.29 3.05 2bpiB1 GLU 87 HB2 -0.17 0.01 0.10 -0.04 2.09 1.98 2bpiB1 GLU 87 HB3 -0.32 0.04 0.12 -0.04 1.99 1.79 2bpiB1 GLU 87 HG2 -0.05 -0.05 0.13 -0.04 2.34 2.33 2bpiB1 GLU 87 HG3 -0.07 0.00 0.06 -0.04 2.34 2.30 2bpiB1 PRO 88 HA -2.56 0.17 0.62 -0.51 4.44 2.16 2bpiB1 PRO 88 HB2 -1.05 -0.08 -0.07 -0.04 2.28 1.05 2bpiB1 PRO 88 HB3 -2.78 0.06 0.04 -0.04 2.02 -0.70 2bpiB1 PRO 88 HG2 -0.61 -0.01 0.02 -0.04 2.03 1.38 2bpiB1 PRO 88 HG3 -0.75 0.01 0.04 -0.04 2.03 1.30 2bpiB1 PRO 88 HD2 -0.97 0.01 0.22 -0.04 3.68 2.90 2bpiB1 PRO 88 HD3 -2.49 0.16 0.14 -0.04 3.65 1.42 2bpiB1 HIS 89 H -0.80 0.27 0.21 -0.55 8.41 7.53 2bpiB1 HIS 89 HA -0.22 0.14 0.67 -0.75 4.63 4.46 2bpiB1 HIS 89 HB2 -0.10 -0.05 0.08 -0.04 3.26 3.16 2bpiB1 HIS 89 HB3 -0.18 0.18 -0.24 -0.04 3.20 2.93 2bpiB1 HIS 89 HD2 0.00 -0.06 -0.34 -0.04 6.97 6.52 2bpiB1 HIS 89 HE1 0.17 0.05 0.00 -0.04 7.75 7.93 2bpiB1 GLY 90 H 0.04 0.18 0.13 -0.55 8.43 8.24 2bpiB1 GLY 90 HA2 0.04 0.11 0.34 -0.51 4.01 3.99 2bpiB1 GLY 90 HA3 0.09 0.09 0.45 -0.51 4.01 4.12 2bpiB1 GLU 91 H 0.02 0.21 0.19 -0.55 8.60 8.47 2bpiB1 GLU 91 HA -0.01 0.08 0.30 -0.75 4.29 3.90 2bpiB1 GLU 91 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 2bpiB1 GLU 91 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 2bpiB1 GLU 91 HG2 0.02 -0.05 0.10 -0.04 2.34 2.37 2bpiB1 GLU 91 HG3 0.01 0.09 0.04 -0.04 2.34 2.44 2bpiB1 ILE 92 H -0.02 0.17 -0.14 -0.55 8.25 7.71 2bpiB1 ILE 92 HA -0.00 0.07 0.28 -0.75 4.18 3.77 2bpiB1 ILE 92 HB 0.06 0.02 -0.03 -0.04 1.89 1.89 2bpiB1 ILE 92 HG12 0.26 0.05 -0.07 -0.04 1.49 1.69 2bpiB1 ILE 92 HG13 0.05 -0.04 -0.04 -0.04 1.21 1.13 2bpiB1 ILE 92 HG23 -0.02 0.05 -0.05 -0.04 0.93 0.88 2bpiB1 ILE 92 HD13 0.07 0.02 -0.08 -0.04 0.88 0.84 2bpiB1 LYS 93 H -0.16 0.31 -0.57 -0.55 8.42 7.44 2bpiB1 LYS 93 HA -0.27 0.04 0.44 -0.75 4.32 3.77 2bpiB1 LYS 93 HB2 -0.36 -0.00 -0.51 -0.04 1.87 0.95 2bpiB1 LYS 93 HB3 -0.18 0.09 -0.31 -0.04 1.79 1.36 2bpiB1 LYS 93 HG2 -0.09 0.01 -0.22 -0.04 1.46 1.12 2bpiB1 LYS 93 HG3 -0.12 -0.06 -0.35 -0.04 1.46 0.89 2bpiB1 LYS 93 HD2 -0.21 0.10 -0.10 -0.04 1.69 1.44 2bpiB1 LYS 93 HD3 -0.13 -0.04 -0.03 -0.04 1.68 1.44 2bpiB1 LYS 93 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.82 2bpiB1 LYS 93 HE3 -0.07 -0.04 -0.09 -0.04 2.99 2.75 2bpiB1 GLU 94 H -0.06 0.34 -0.23 -0.55 8.60 8.10 2bpiB1 GLU 94 HA -0.03 0.06 0.34 -0.75 4.29 3.90 2bpiB1 GLU 94 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.08 2bpiB1 GLU 94 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.99 2bpiB1 GLU 94 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2bpiB1 GLU 94 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 2bpiB1 LYS 95 H -0.02 0.55 -0.03 -0.55 8.42 8.37 2bpiB1 LYS 95 HA -0.00 0.10 0.68 -0.75 4.32 4.34 2bpiB1 LYS 95 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2bpiB1 LYS 95 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 2bpiB1 LYS 95 HG2 -0.01 0.01 0.06 -0.04 1.46 1.47 2bpiB1 LYS 95 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2bpiB1 LYS 95 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2bpiB1 LYS 95 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.53 2bpiB1 LYS 95 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2bpiB1 LYS 95 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2bpiB1 ILE 96 H -0.00 0.63 -0.13 -0.55 8.25 8.19 2bpiB1 ILE 96 HA 0.28 0.03 0.42 -0.75 4.18 4.16 2bpiB1 ILE 96 HB -0.01 0.09 0.05 -0.04 1.89 1.98 2bpiB1 ILE 96 HG12 -0.23 -0.05 -0.03 -0.04 1.49 1.14 2bpiB1 ILE 96 HG13 -0.05 0.20 0.08 -0.04 1.21 1.39 2bpiB1 ILE 96 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.76 2bpiB1 ILE 96 HD13 -0.13 -0.03 -0.07 -0.04 0.88 0.61 2bpiB1 GLN 97 H 0.03 0.38 -0.45 -0.55 8.47 7.89 2bpiB1 GLN 97 HA 0.09 -0.07 0.10 -0.75 4.36 3.72 2bpiB1 GLN 97 HB2 0.01 0.13 0.11 -0.04 2.15 2.35 2bpiB1 GLN 97 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 2bpiB1 GLN 97 HG2 0.04 -0.20 0.03 -0.04 2.40 2.23 2bpiB1 GLN 97 HG3 0.00 0.23 0.05 -0.04 2.39 2.63 2bpiB1 GLN 97 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2bpiB1 GLN 97 HE22 -0.00 -0.12 0.02 -0.04 7.69 7.55 2bpiB1 GLU 98 H 0.01 0.47 -0.07 -0.55 8.60 8.47 2bpiB1 GLU 98 HA -0.00 0.04 0.52 -0.75 4.29 4.10 2bpiB1 GLU 98 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 2bpiB1 GLU 98 HB3 -0.01 0.02 0.25 -0.04 1.99 2.21 2bpiB1 GLU 98 HG2 -0.04 0.03 -0.21 -0.04 2.34 2.09 2bpiB1 GLU 98 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 2bpiB1 ASP 99 H -0.04 0.64 -0.07 -0.55 8.40 8.39 2bpiB1 ASP 99 HA -0.16 0.15 0.56 -0.75 4.63 4.42 2bpiB1 ASP 99 HB2 -0.38 -0.01 0.04 -0.04 2.71 2.32 2bpiB1 ASP 99 HB3 -0.47 0.11 0.14 -0.04 2.70 2.44 2bpiB1 PHE 100 H 0.11 0.39 -0.24 -0.55 8.34 8.05 2bpiB1 PHE 100 HA 0.07 0.23 0.90 -0.75 4.62 5.06 2bpiB1 PHE 100 HB2 0.12 0.15 0.06 -0.04 3.15 3.43 2bpiB1 PHE 100 HB3 0.14 -0.14 0.14 -0.04 3.06 3.16 2bpiB1 PHE 100 HD2 0.08 0.03 0.00 -0.04 7.28 7.36 2bpiB1 PHE 100 HE2 0.05 -0.07 -0.11 -0.04 7.38 7.21 2bpiB1 PHE 100 HZ 0.16 -0.10 -0.39 -0.04 7.32 6.94 2bpiB1 GLY 101 H 0.07 0.30 -0.26 -0.55 8.43 7.99 2bpiB1 GLY 101 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 2bpiB1 GLY 101 HA3 0.08 0.05 0.74 -0.51 4.01 4.37 2bpiB1 SER 102 H 0.13 0.35 -0.24 -0.55 8.46 8.16 2bpiB1 SER 102 HA 0.08 0.18 0.54 -0.75 4.49 4.55 2bpiB1 SER 102 HB2 0.06 -0.08 0.14 -0.04 3.95 4.02 2bpiB1 SER 102 HB3 0.05 0.19 -0.08 -0.04 3.93 4.04 2bpiB1 PHE 103 H 0.17 0.22 0.08 -0.55 8.34 8.26 2bpiB1 PHE 103 HA 0.04 0.11 0.42 -0.75 4.62 4.43 2bpiB1 PHE 103 HB2 -0.11 0.07 0.12 -0.04 3.15 3.19 2bpiB1 PHE 103 HB3 -0.06 -0.03 0.13 -0.04 3.06 3.06 2bpiB1 PHE 103 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.19 2bpiB1 PHE 103 HE2 0.26 0.01 -0.10 -0.04 7.38 7.52 2bpiB1 PHE 103 HZ 0.01 0.09 -0.10 -0.04 7.32 7.27 2bpiB1 ASN 104 H -0.01 0.10 -0.16 -0.55 8.53 7.91 2bpiB1 ASN 104 HA -0.50 0.07 0.27 -0.75 4.76 3.84 2bpiB1 ASN 104 HB2 -0.05 -0.03 0.06 -0.04 2.88 2.82 2bpiB1 ASN 104 HB3 -0.09 0.07 -0.14 -0.04 2.79 2.59 2bpiB1 ASN 104 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 2bpiB1 ASN 104 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2bpiB1 ASN 105 H -0.03 0.06 -0.29 -0.55 8.53 7.73 2bpiB1 ASN 105 HA -0.03 0.04 0.56 -0.75 4.76 4.59 2bpiB1 ASN 105 HB2 0.12 0.05 0.20 -0.04 2.88 3.21 2bpiB1 ASN 105 HB3 0.12 0.07 0.12 -0.04 2.79 3.06 2bpiB1 ASN 105 HD21 0.05 -0.05 0.05 -0.04 7.03 7.04 2bpiB1 ASN 105 HD22 0.09 0.44 0.29 -0.04 7.74 8.53 2bpiB1 PHE 106 H 0.06 0.42 -0.10 -0.55 8.34 8.17 2bpiB1 PHE 106 HA -0.38 0.02 0.35 -0.75 4.62 3.86 2bpiB1 PHE 106 HB2 -0.71 0.02 0.08 -0.04 3.15 2.51 2bpiB1 PHE 106 HB3 -0.24 0.16 0.19 -0.04 3.06 3.13 2bpiB1 PHE 106 HD2 -0.61 0.02 -0.05 -0.04 7.28 6.60 2bpiB1 PHE 106 HE2 0.20 0.02 -0.09 -0.04 7.38 7.46 2bpiB1 PHE 106 HZ -0.38 -0.01 -0.12 -0.04 7.32 6.78 2bpiB1 LYS 107 H -0.56 0.54 -0.07 -0.55 8.42 7.77 2bpiB1 LYS 107 HA -0.81 0.01 0.33 -0.75 4.32 3.10 2bpiB1 LYS 107 HB2 -1.61 0.03 0.03 -0.04 1.87 0.27 2bpiB1 LYS 107 HB3 -0.83 0.03 0.07 -0.04 1.79 1.01 2bpiB1 LYS 107 HG2 -0.84 0.00 -0.25 -0.04 1.46 0.33 2bpiB1 LYS 107 HG3 -2.74 -0.00 -0.01 -0.04 1.46 -1.34 2bpiB1 LYS 107 HD2 -0.86 0.01 -0.07 -0.04 1.69 0.74 2bpiB1 LYS 107 HD3 -0.65 -0.03 -0.06 -0.04 1.68 0.90 2bpiB1 LYS 107 HE2 -0.49 -0.01 -0.06 -0.04 2.99 2.39 2bpiB1 LYS 107 HE3 -1.08 0.03 -0.03 -0.04 2.99 1.87 2bpiB1 GLU 108 H -0.29 0.48 -0.17 -0.55 8.60 8.07 2bpiB1 GLU 108 HA -0.11 0.03 0.53 -0.75 4.29 3.98 2bpiB1 GLU 108 HB2 -0.09 0.12 0.19 -0.04 2.09 2.27 2bpiB1 GLU 108 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.86 2bpiB1 GLU 108 HG2 -0.13 -0.05 0.02 -0.04 2.34 2.13 2bpiB1 GLU 108 HG3 -0.18 0.19 0.10 -0.04 2.34 2.41 2bpiB1 GLN 109 H -0.07 0.60 0.03 -0.55 8.47 8.48 2bpiB1 GLN 109 HA 0.02 -0.01 0.43 -0.75 4.36 4.05 2bpiB1 GLN 109 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 2bpiB1 GLN 109 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2bpiB1 GLN 109 HG2 0.12 -0.04 -0.08 -0.04 2.40 2.37 2bpiB1 GLN 109 HG3 0.10 -0.02 0.04 -0.04 2.39 2.46 2bpiB1 GLN 109 HE21 0.28 0.01 0.02 -0.04 6.97 7.24 2bpiB1 GLN 109 HE22 0.19 -0.01 -0.01 -0.04 7.69 7.81 2bpiB1 PHE 110 H -0.10 0.85 -0.05 -0.55 8.34 8.50 2bpiB1 PHE 110 HA -0.07 -0.00 0.44 -0.75 4.62 4.23 2bpiB1 PHE 110 HB2 -0.78 0.11 0.06 -0.04 3.15 2.49 2bpiB1 PHE 110 HB3 0.05 0.05 0.04 -0.04 3.06 3.15 2bpiB1 PHE 110 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 2bpiB1 PHE 110 HE2 -0.34 0.04 -0.21 -0.04 7.38 6.83 2bpiB1 PHE 110 HZ -0.16 -0.02 -0.46 -0.04 7.32 6.64 2bpiB1 SER 111 H 0.17 0.74 -0.09 -0.55 8.46 8.73 2bpiB1 SER 111 HA -0.04 -0.04 0.38 -0.75 4.49 4.04 2bpiB1 SER 111 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 2bpiB1 SER 111 HB3 0.09 -0.11 0.02 -0.04 3.93 3.89 2bpiB1 ASN 112 H -0.01 0.60 -0.22 -0.55 8.53 8.35 2bpiB1 ASN 112 HA -0.03 -0.01 0.43 -0.75 4.76 4.40 2bpiB1 ASN 112 HB2 0.00 0.10 0.13 -0.04 2.88 3.07 2bpiB1 ASN 112 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 2bpiB1 ASN 112 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 2bpiB1 ASN 112 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 2bpiB1 ILE 113 H -0.03 0.60 -0.06 -0.55 8.25 8.22 2bpiB1 ILE 113 HA 0.01 0.01 0.43 -0.75 4.18 3.87 2bpiB1 ILE 113 HB -0.02 0.17 0.18 -0.04 1.89 2.18 2bpiB1 ILE 113 HG12 0.13 -0.02 -0.11 -0.04 1.49 1.45 2bpiB1 ILE 113 HG13 0.07 -0.04 -0.03 -0.04 1.21 1.17 2bpiB1 ILE 113 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 2bpiB1 ILE 113 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 2bpiB1 LEU 114 H -0.29 0.64 -0.11 -0.55 8.37 8.07 2bpiB1 LEU 114 HA -0.29 -0.01 0.34 -0.75 4.35 3.64 2bpiB1 LEU 114 HB2 -0.42 0.14 0.13 -0.04 1.64 1.45 2bpiB1 LEU 114 HB3 -0.32 -0.02 -0.10 -0.04 1.64 1.15 2bpiB1 LEU 114 HG -0.59 -0.02 -0.10 -0.04 1.64 0.89 2bpiB1 LEU 114 HD13 -0.79 -0.01 -0.04 -0.04 0.93 0.05 2bpiB1 LEU 114 HD23 -1.06 -0.01 -0.17 -0.04 0.89 -0.39 2bpiB1 CYS 115 H -0.10 0.40 -0.36 -0.55 8.50 7.88 2bpiB1 CYS 115 HA -0.10 0.02 0.25 -0.75 4.58 4.00 2bpiB1 CYS 115 HB2 -0.05 0.13 0.14 -0.04 2.97 3.14 2bpiB1 CYS 115 HB3 -0.04 -0.08 -0.01 -0.04 2.97 2.79 2bpiB1 GLY 116 H -0.02 0.39 -0.24 -0.55 8.43 8.01 2bpiB1 GLY 116 HA2 0.02 0.07 0.58 -0.51 4.01 4.17 2bpiB1 GLY 116 HA3 0.01 -0.02 0.28 -0.51 4.01 3.76 2bpiB1 HIS 117 H 0.07 0.27 -0.47 -0.55 8.41 7.74 2bpiB1 HIS 117 HA 0.04 -0.02 0.55 -0.75 4.63 4.44 2bpiB1 HIS 117 HB2 -0.03 0.10 -0.02 -0.04 3.26 3.27 2bpiB1 HIS 117 HB3 -0.07 0.03 -0.05 -0.04 3.20 3.07 2bpiB1 HIS 117 HD2 -0.07 0.10 -0.78 -0.04 6.97 6.17 2bpiB1 HIS 117 HE1 0.20 -0.13 -0.36 -0.04 7.75 7.41 2bpiB1 PHE 118 H -0.20 0.09 0.14 -0.55 8.34 7.82 2bpiB1 PHE 118 HA -0.10 0.11 0.74 -0.75 4.62 4.62 2bpiB1 PHE 118 HB2 -0.13 0.07 0.08 -0.04 3.15 3.13 2bpiB1 PHE 118 HB3 -0.21 -0.04 0.11 -0.04 3.06 2.88 2bpiB1 PHE 118 HD2 -0.09 0.03 -0.03 -0.04 7.28 7.15 2bpiB1 PHE 118 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.27 2bpiB1 PHE 118 HZ -0.04 -0.02 0.00 -0.04 7.32 7.22 2bpiB1 GLY 119 H -0.71 0.11 0.13 -0.55 8.43 7.41 2bpiB1 GLY 119 HA2 -0.52 -0.04 0.32 -0.51 4.01 3.26 2bpiB1 GLY 119 HA3 -0.30 0.03 0.49 -0.51 4.01 3.72 2bpiB1 SER 120 H -0.56 0.07 0.19 -0.55 8.46 7.62 2bpiB1 SER 120 HA -0.85 0.13 0.51 -0.75 4.49 3.53 2bpiB1 SER 120 HB2 -1.47 -0.04 0.16 -0.04 3.95 2.56 2bpiB1 SER 120 HB3 -3.65 0.01 0.11 -0.04 3.93 0.36 2bpiB1 GLY 121 H -0.71 0.15 0.15 -0.55 8.43 7.47 2bpiB1 GLY 121 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 2bpiB1 GLY 121 HA3 -0.42 0.23 0.45 -0.51 4.01 3.77 2bpiB1 TRP 122 H 0.02 0.66 0.28 -0.55 7.97 8.38 2bpiB1 TRP 122 HA -0.31 0.16 0.99 -0.75 4.62 4.69 2bpiB1 TRP 122 HB2 0.17 -0.04 -0.09 -0.04 3.23 3.23 2bpiB1 TRP 122 HB3 -0.74 0.07 -0.05 -0.04 3.23 2.47 2bpiB1 TRP 122 HD1 0.23 -0.02 -0.41 -0.04 7.22 6.98 2bpiB1 TRP 122 HE1 0.21 0.19 0.01 -0.04 10.20 10.57 2bpiB1 TRP 122 HE3 -0.63 0.03 -0.29 -0.04 7.59 6.67 2bpiB1 TRP 122 HZ2 -0.70 -0.00 -0.06 -0.04 7.44 6.63 2bpiB1 TRP 122 HZ3 -0.78 0.01 -0.17 -0.04 7.13 6.15 2bpiB1 TRP 122 HH2 -1.72 -0.01 -0.19 -0.04 7.19 5.23 2bpiB1 GLY 123 H -0.30 0.54 0.35 -0.55 8.43 8.48 2bpiB1 GLY 123 HA2 0.06 0.29 0.99 -0.51 4.01 4.84 2bpiB1 GLY 123 HA3 -0.28 0.02 0.37 -0.51 4.01 3.61 2bpiB1 TRP 124 H 0.53 0.64 0.30 -0.55 7.97 8.90 2bpiB1 TRP 124 HA 0.33 0.30 1.04 -0.75 4.62 5.53 2bpiB1 TRP 124 HB2 0.20 -0.11 -0.12 -0.04 3.23 3.17 2bpiB1 TRP 124 HB3 0.19 0.04 -0.13 -0.04 3.23 3.29 2bpiB1 TRP 124 HD1 0.16 -0.00 -0.58 -0.04 7.22 6.76 2bpiB1 TRP 124 HE1 0.12 0.04 -0.26 -0.04 10.20 10.05 2bpiB1 TRP 124 HE3 0.21 0.08 -0.08 -0.04 7.59 7.75 2bpiB1 TRP 124 HZ2 -0.51 0.14 -0.06 -0.04 7.44 6.97 2bpiB1 TRP 124 HZ3 -0.22 0.01 -0.14 -0.04 7.13 6.74 2bpiB1 TRP 124 HH2 -0.11 -0.01 -0.07 -0.04 7.19 6.96 2bpiB1 LEU 125 H 0.40 0.52 0.27 -0.55 8.37 9.01 2bpiB1 LEU 125 HA 0.32 0.26 0.75 -0.75 4.35 4.93 2bpiB1 LEU 125 HB2 0.12 0.04 0.06 -0.04 1.64 1.82 2bpiB1 LEU 125 HB3 0.21 -0.12 0.17 -0.04 1.64 1.86 2bpiB1 LEU 125 HG 0.15 0.01 -0.26 -0.04 1.64 1.50 2bpiB1 LEU 125 HD13 0.14 0.01 -0.08 -0.04 0.93 0.97 2bpiB1 LEU 125 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.72 2bpiB1 ALA 126 H 0.26 0.57 0.24 -0.55 8.40 8.92 2bpiB1 ALA 126 HA 0.17 0.23 0.81 -0.75 4.34 4.80 2bpiB1 ALA 126 HB3 0.11 -0.01 -0.41 -0.04 1.41 1.06 2bpiB1 LEU 127 H 0.07 0.67 0.15 -0.55 8.37 8.71 2bpiB1 LEU 127 HA 0.05 0.14 0.64 -0.75 4.35 4.42 2bpiB1 LEU 127 HB2 0.05 0.06 0.07 -0.04 1.64 1.78 2bpiB1 LEU 127 HB3 0.03 0.02 0.13 -0.04 1.64 1.77 2bpiB1 LEU 127 HG 0.03 -0.05 -0.14 -0.04 1.64 1.45 2bpiB1 LEU 127 HD13 0.01 0.03 -0.20 -0.04 0.93 0.73 2bpiB1 LEU 127 HD23 0.02 -0.01 -0.39 -0.04 0.89 0.47 2bpiB1 ASN 128 H 0.03 0.73 0.17 -0.55 8.53 8.91 2bpiB1 ASN 128 HA 0.00 0.18 0.67 -0.75 4.76 4.86 2bpiB1 ASN 128 HB2 0.01 -0.00 0.15 -0.04 2.88 2.99 2bpiB1 ASN 128 HB3 0.03 0.11 0.05 -0.04 2.79 2.94 2bpiB1 ASN 128 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 2bpiB1 ASN 128 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 2bpiB1 ASN 129 H -0.00 0.19 0.10 -0.55 8.53 8.27 2bpiB1 ASN 129 HA -0.01 0.24 0.68 -0.75 4.76 4.92 2bpiB1 ASN 129 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 2bpiB1 ASN 129 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 2bpiB1 ASN 129 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 2bpiB1 ASN 129 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2bpiB1 ASN 130 H -0.00 0.04 -0.22 -0.55 8.53 7.80 2bpiB1 ASN 130 HA -0.01 0.22 0.75 -0.75 4.76 4.97 2bpiB1 ASN 130 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 2bpiB1 ASN 130 HB3 -0.01 0.05 0.09 -0.04 2.79 2.87 2bpiB1 ASN 130 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2bpiB1 ASN 130 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 2bpiB1 ASN 131 H -0.00 0.20 -0.69 -0.55 8.53 7.49 2bpiB1 ASN 131 HA 0.00 0.12 0.16 -0.75 4.76 4.28 2bpiB1 ASN 131 HB2 -0.00 0.03 -0.12 -0.04 2.88 2.75 2bpiB1 ASN 131 HB3 -0.01 0.14 0.01 -0.04 2.79 2.90 2bpiB1 ASN 131 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 2bpiB1 ASN 131 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 2bpiB1 LYS 132 H -0.00 0.01 -0.28 -0.55 8.42 7.59 2bpiB1 LYS 132 HA -0.04 0.17 0.83 -0.75 4.32 4.54 2bpiB1 LYS 132 HB2 -0.03 0.07 -0.29 -0.04 1.87 1.58 2bpiB1 LYS 132 HB3 -0.03 -0.09 -0.09 -0.04 1.79 1.54 2bpiB1 LYS 132 HG2 -0.12 -0.00 0.06 -0.04 1.46 1.36 2bpiB1 LYS 132 HG3 -0.07 0.02 -0.03 -0.04 1.46 1.35 2bpiB1 LYS 132 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.49 2bpiB1 LYS 132 HD3 -0.07 0.01 -0.10 -0.04 1.68 1.48 2bpiB1 LYS 132 HE2 -0.22 0.15 0.08 -0.04 2.99 2.97 2bpiB1 LYS 132 HE3 -0.13 -0.02 0.06 -0.04 2.99 2.85 2bpiB1 LEU 133 H -0.07 0.13 0.11 -0.55 8.37 7.99 2bpiB1 LEU 133 HA 0.08 0.26 0.62 -0.75 4.35 4.55 2bpiB1 LEU 133 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 2bpiB1 LEU 133 HB3 0.30 -0.02 -0.08 -0.04 1.64 1.79 2bpiB1 LEU 133 HG 0.03 -0.00 -0.08 -0.04 1.64 1.54 2bpiB1 LEU 133 HD13 0.09 -0.01 -0.25 -0.04 0.93 0.72 2bpiB1 LEU 133 HD23 0.09 0.00 -0.21 -0.04 0.89 0.72 2bpiB1 VAL 134 H 0.22 0.44 0.34 -0.55 8.24 8.69 2bpiB1 VAL 134 HA 0.22 0.10 0.75 -0.75 4.13 4.44 2bpiB1 VAL 134 HB 0.07 0.03 -0.33 -0.04 2.12 1.85 2bpiB1 VAL 134 HG13 0.13 0.01 -0.27 -0.04 0.97 0.79 2bpiB1 VAL 134 HG23 0.09 0.02 -0.01 -0.04 0.95 1.02 2bpiB1 ILE 135 H 0.40 0.17 0.14 -0.55 8.25 8.40 2bpiB1 ILE 135 HA 0.43 0.28 0.97 -0.75 4.18 5.10 2bpiB1 ILE 135 HB 0.36 -0.03 0.15 -0.04 1.89 2.33 2bpiB1 ILE 135 HG12 0.47 0.05 0.03 -0.04 1.49 1.99 2bpiB1 ILE 135 HG13 0.51 -0.08 -0.07 -0.04 1.21 1.54 2bpiB1 ILE 135 HG23 0.40 0.01 -0.12 -0.04 0.93 1.17 2bpiB1 ILE 135 HD13 0.19 0.01 -0.08 -0.04 0.88 0.95 2bpiB1 LEU 136 H 0.42 0.47 0.24 -0.55 8.37 8.95 2bpiB1 LEU 136 HA 0.23 0.22 0.83 -0.75 4.35 4.87 2bpiB1 LEU 136 HB2 0.30 -0.07 -0.19 -0.04 1.64 1.64 2bpiB1 LEU 136 HB3 0.18 0.02 -0.03 -0.04 1.64 1.76 2bpiB1 LEU 136 HG 0.20 -0.02 -0.50 -0.04 1.64 1.27 2bpiB1 LEU 136 HD13 -0.00 0.01 -0.33 -0.04 0.93 0.56 2bpiB1 LEU 136 HD23 0.10 0.06 -0.14 -0.04 0.89 0.87 2bpiB1 GLN 137 H 0.23 0.28 0.13 -0.55 8.47 8.56 2bpiB1 GLN 137 HA 0.34 0.27 0.75 -0.75 4.36 4.97 2bpiB1 GLN 137 HB2 0.15 0.10 0.05 -0.04 2.15 2.41 2bpiB1 GLN 137 HB3 0.17 0.01 -0.10 -0.04 2.02 2.05 2bpiB1 GLN 137 HG2 0.19 -0.07 0.02 -0.04 2.40 2.49 2bpiB1 GLN 137 HG3 0.27 -0.02 -0.15 -0.04 2.39 2.45 2bpiB1 GLN 137 HE21 0.10 0.02 -0.07 -0.04 6.97 6.98 2bpiB1 GLN 137 HE22 0.13 -0.03 -0.06 -0.04 7.69 7.69 2bpiB1 THR 138 H 0.37 0.58 0.20 -0.55 8.28 8.88 2bpiB1 THR 138 HA 0.28 0.16 0.75 -0.75 4.39 4.82 2bpiB1 THR 138 HB 0.31 -0.13 -0.28 -0.04 4.32 4.18 2bpiB1 THR 138 HG23 0.11 -0.03 -0.47 -0.04 1.22 0.78 2bpiB1 HIS 139 H 0.36 0.12 0.11 -0.55 8.41 8.45 2bpiB1 HIS 139 HA 0.27 0.28 0.87 -0.75 4.63 5.30 2bpiB1 HIS 139 HB2 0.23 0.02 0.01 -0.04 3.26 3.48 2bpiB1 HIS 139 HB3 0.16 -0.07 0.08 -0.04 3.20 3.33 2bpiB1 HIS 139 HD2 0.06 -0.07 -0.02 -0.04 6.97 6.89 2bpiB1 HIS 139 HE1 -0.15 0.11 0.14 -0.04 7.75 7.80 2bpiB1 ASP 140 H -0.42 1.03 0.22 -0.55 8.40 8.68 2bpiB1 ASP 140 HA -0.15 -0.05 0.20 -0.75 4.63 3.88 2bpiB1 ASP 140 HB2 0.15 0.03 -0.04 -0.04 2.71 2.82 2bpiB1 ASP 140 HB3 0.19 0.00 0.09 -0.04 2.70 2.94 2bpiB1 ALA 141 H 0.35 0.08 0.19 -0.55 8.40 8.47 2bpiB1 ALA 141 HA 0.43 0.18 0.74 -0.75 4.34 4.94 2bpiB1 ALA 141 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2bpiB1 GLY 142 H 0.36 0.51 -0.01 -0.55 8.43 8.74 2bpiB1 GLY 142 HA2 0.35 0.02 0.31 -0.51 4.01 4.19 2bpiB1 GLY 142 HA3 0.27 -0.03 0.22 -0.51 4.01 3.95 2bpiB1 ASN 143 H 0.02 0.20 0.06 -0.55 8.53 8.27 2bpiB1 ASN 143 HA -0.40 0.20 0.52 -0.75 4.76 4.33 2bpiB1 ASN 143 HB2 0.00 0.25 -0.31 -0.04 2.88 2.78 2bpiB1 ASN 143 HB3 -0.04 -0.11 0.06 -0.04 2.79 2.65 2bpiB1 ASN 143 HD21 -0.36 -0.01 -0.06 -0.04 7.03 6.55 2bpiB1 ASN 143 HD22 -0.06 0.14 -0.09 -0.04 7.74 7.69 2bpiB1 PRO 144 HA -0.30 0.04 0.46 -0.51 4.44 4.14 2bpiB1 PRO 144 HB2 -0.46 0.20 -0.06 -0.04 2.28 1.92 2bpiB1 PRO 144 HB3 -0.29 0.00 -0.14 -0.04 2.02 1.55 2bpiB1 PRO 144 HG2 -0.95 0.05 -0.16 -0.04 2.03 0.93 2bpiB1 PRO 144 HG3 -0.82 0.03 -0.18 -0.04 2.03 1.02 2bpiB1 PRO 144 HD2 -1.66 0.10 0.10 -0.04 3.68 2.17 2bpiB1 PRO 144 HD3 -2.60 0.16 0.06 -0.04 3.65 1.23 2bpiB1 ILE 145 H -0.54 0.10 -0.19 -0.55 8.25 7.07 2bpiB1 ILE 145 HA -0.26 0.14 0.46 -0.75 4.18 3.76 2bpiB1 ILE 145 HB -0.60 -0.07 0.04 -0.04 1.89 1.21 2bpiB1 ILE 145 HG12 -0.32 0.06 0.02 -0.04 1.49 1.21 2bpiB1 ILE 145 HG13 -0.40 0.01 0.06 -0.04 1.21 0.84 2bpiB1 ILE 145 HG23 -0.31 0.02 -0.19 -0.04 0.93 0.42 2bpiB1 ILE 145 HD13 -0.86 -0.00 -0.01 -0.04 0.88 -0.03 2bpiB1 LYS 146 H -0.23 0.02 -0.23 -0.55 8.42 7.43 2bpiB1 LYS 146 HA -0.14 0.13 0.35 -0.75 4.32 3.91 2bpiB1 LYS 146 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 2bpiB1 LYS 146 HB3 -0.11 -0.06 0.01 -0.04 1.79 1.60 2bpiB1 LYS 146 HG2 -0.18 0.04 0.07 -0.04 1.46 1.34 2bpiB1 LYS 146 HG3 -0.15 0.22 0.03 -0.04 1.46 1.52 2bpiB1 LYS 146 HD2 -1.16 -0.10 -0.03 -0.04 1.69 0.35 2bpiB1 LYS 146 HD3 -0.40 -0.08 -0.07 -0.04 1.68 1.10 2bpiB1 LYS 146 HE2 -0.87 -0.14 0.02 -0.04 2.99 1.96 2bpiB1 LYS 146 HE3 -0.34 -0.06 0.01 -0.04 2.99 2.56 2bpiB1 ASP 147 H -0.15 0.36 -0.17 -0.55 8.40 7.89 2bpiB1 ASP 147 HA -0.09 0.07 0.42 -0.75 4.63 4.29 2bpiB1 ASP 147 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.55 2bpiB1 ASP 147 HB3 -0.06 0.00 0.02 -0.04 2.70 2.62 2bpiB1 ASN 148 H -0.13 0.39 -0.55 -0.55 8.53 7.69 2bpiB1 ASN 148 HA -0.10 0.03 0.30 -0.75 4.76 4.23 2bpiB1 ASN 148 HB2 -0.06 0.10 0.21 -0.04 2.88 3.09 2bpiB1 ASN 148 HB3 -0.06 -0.09 0.19 -0.04 2.79 2.79 2bpiB1 ASN 148 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 2bpiB1 ASN 148 HD22 -0.09 -0.06 0.06 -0.04 7.74 7.62 2bpiB1 THR 149 H -0.11 0.29 -0.11 -0.55 8.28 7.80 2bpiB1 THR 149 HA -0.03 0.19 0.75 -0.75 4.39 4.54 2bpiB1 THR 149 HB -0.02 -0.04 -0.03 -0.04 4.32 4.19 2bpiB1 THR 149 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 2bpiB1 GLY 150 H -0.10 0.19 -0.15 -0.55 8.43 7.82 2bpiB1 GLY 150 HA2 -0.03 0.14 0.22 -0.51 4.01 3.82 2bpiB1 GLY 150 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 2bpiB1 ILE 151 H -0.01 0.66 0.19 -0.55 8.25 8.53 2bpiB1 ILE 151 HA -0.09 0.14 0.78 -0.75 4.18 4.25 2bpiB1 ILE 151 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 2bpiB1 ILE 151 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.32 2bpiB1 ILE 151 HG13 -0.04 -0.08 -0.08 -0.04 1.21 0.97 2bpiB1 ILE 151 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 2bpiB1 ILE 151 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 2bpiB1 PRO 152 HA 0.22 0.05 0.31 -0.51 4.44 4.50 2bpiB1 PRO 152 HB2 -0.38 0.05 -0.04 -0.04 2.28 1.87 2bpiB1 PRO 152 HB3 0.03 0.02 -0.05 -0.04 2.02 1.98 2bpiB1 PRO 152 HG2 -0.18 0.01 0.03 -0.04 2.03 1.85 2bpiB1 PRO 152 HG3 -0.51 -0.04 0.03 -0.04 2.03 1.47 2bpiB1 PRO 152 HD2 -0.10 0.12 0.17 -0.04 3.68 3.83 2bpiB1 PRO 152 HD3 -0.21 0.30 0.27 -0.04 3.65 3.96 2bpiB1 ILE 153 H 0.41 0.70 0.45 -0.55 8.25 9.26 2bpiB1 ILE 153 HA 0.23 0.18 0.90 -0.75 4.18 4.74 2bpiB1 ILE 153 HB 0.20 -0.05 -0.01 -0.04 1.89 1.99 2bpiB1 ILE 153 HG12 0.16 0.04 -0.19 -0.04 1.49 1.46 2bpiB1 ILE 153 HG13 0.11 -0.09 -0.23 -0.04 1.21 0.95 2bpiB1 ILE 153 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 2bpiB1 ILE 153 HD13 0.09 0.05 -0.27 -0.04 0.88 0.71 2bpiB1 LEU 154 H 0.42 0.26 0.37 -0.55 8.37 8.87 2bpiB1 LEU 154 HA 0.20 0.24 0.65 -0.75 4.35 4.68 2bpiB1 LEU 154 HB2 0.22 -0.13 0.01 -0.04 1.64 1.70 2bpiB1 LEU 154 HB3 0.26 0.10 0.03 -0.04 1.64 1.99 2bpiB1 LEU 154 HG 0.10 -0.02 -0.37 -0.04 1.64 1.31 2bpiB1 LEU 154 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2bpiB1 LEU 154 HD23 -0.01 0.07 0.17 -0.04 0.89 1.08 2bpiB1 THR 155 H 0.21 0.35 0.19 -0.55 8.28 8.49 2bpiB1 THR 155 HA -0.11 0.28 0.87 -0.75 4.39 4.68 2bpiB1 THR 155 HB -0.47 -0.05 -0.21 -0.04 4.32 3.54 2bpiB1 THR 155 HG23 -0.03 0.00 -0.24 -0.04 1.22 0.91 2bpiB1 CYS 156 H -0.30 0.49 0.24 -0.55 8.50 8.38 2bpiB1 CYS 156 HA -0.15 0.13 0.64 -0.75 4.58 4.45 2bpiB1 CYS 156 HB2 -1.84 0.06 -0.09 -0.04 2.97 1.06 2bpiB1 CYS 156 HB3 -0.90 -0.06 0.03 -0.04 2.97 2.00 2bpiB1 ASP 157 H -0.47 0.18 0.11 -0.55 8.40 7.68 2bpiB1 ASP 157 HA -1.22 0.09 0.62 -0.75 4.63 3.37 2bpiB1 ASP 157 HB2 -1.52 0.04 0.05 -0.04 2.71 1.24 2bpiB1 ASP 157 HB3 -1.07 0.03 0.12 -0.04 2.70 1.73 2bpiB1 ILE 158 H -0.67 0.50 0.44 -0.55 8.25 7.97 2bpiB1 ILE 158 HA -0.13 0.16 0.73 -0.75 4.18 4.19 2bpiB1 ILE 158 HB -0.33 -0.03 -0.09 -0.04 1.89 1.39 2bpiB1 ILE 158 HG12 -0.20 0.18 0.02 -0.04 1.49 1.45 2bpiB1 ILE 158 HG13 -0.11 -0.01 0.05 -0.04 1.21 1.09 2bpiB1 ILE 158 HG23 -0.20 -0.00 -0.14 -0.04 0.93 0.54 2bpiB1 ILE 158 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 2bpiB1 TRP 159 H -0.29 0.02 0.13 -0.55 7.97 7.29 2bpiB1 TRP 159 HA -0.47 0.07 0.58 -0.75 4.62 4.05 2bpiB1 TRP 159 HB2 -1.21 0.01 0.04 -0.04 3.23 2.02 2bpiB1 TRP 159 HB3 -1.01 -0.13 0.08 -0.04 3.23 2.12 2bpiB1 TRP 159 HD1 -1.14 0.10 0.18 -0.04 7.22 6.32 2bpiB1 TRP 159 HE1 -0.24 0.47 -0.03 -0.04 10.20 10.36 2bpiB1 TRP 159 HE3 -0.03 -0.08 0.03 -0.04 7.59 7.46 2bpiB1 TRP 159 HZ2 0.09 -0.03 -0.34 -0.04 7.44 7.12 2bpiB1 TRP 159 HZ3 0.11 0.02 -0.01 -0.04 7.13 7.20 2bpiB1 TRP 159 HH2 0.11 0.01 -0.06 -0.04 7.19 7.20 2bpiB1 GLU 160 H -0.33 0.13 0.17 -0.55 8.60 8.02 2bpiB1 GLU 160 HA -0.96 0.22 0.31 -0.75 4.29 3.11 2bpiB1 GLU 160 HB2 -0.36 -0.03 0.08 -0.04 2.09 1.74 2bpiB1 GLU 160 HB3 -0.45 0.02 0.07 -0.04 1.99 1.59 2bpiB1 GLU 160 HG2 -0.19 0.15 0.02 -0.04 2.34 2.28 2bpiB1 GLU 160 HG3 -0.30 -0.05 0.09 -0.04 2.34 2.03 2bpiB1 HIS 161 H -0.44 0.07 -0.21 -0.55 8.41 7.29 2bpiB1 HIS 161 HA -0.21 0.05 0.33 -0.75 4.63 4.05 2bpiB1 HIS 161 HB2 -0.32 0.03 0.04 -0.04 3.26 2.97 2bpiB1 HIS 161 HB3 -0.22 0.02 0.05 -0.04 3.20 3.00 2bpiB1 HIS 161 HD2 -1.37 0.03 -0.46 -0.04 6.97 5.13 2bpiB1 HIS 161 HE1 -0.98 0.05 -0.04 -0.04 7.75 6.74 2bpiB1 ALA 162 H -0.61 0.38 -0.67 -0.55 8.40 6.96 2bpiB1 ALA 162 HA -0.11 0.06 0.42 -0.75 4.34 3.96 2bpiB1 ALA 162 HB3 -0.22 0.05 -0.05 -0.04 1.41 1.15 2bpiB1 TYR 163 H -0.51 0.24 -0.23 -0.55 8.29 7.24 2bpiB1 TYR 163 HA 0.06 0.14 0.87 -0.75 4.56 4.88 2bpiB1 TYR 163 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.03 2bpiB1 TYR 163 HB3 -1.33 0.11 -0.21 -0.04 2.98 1.51 2bpiB1 TYR 163 HD2 -0.43 -0.01 -0.31 -0.04 7.15 6.36 2bpiB1 TYR 163 HE2 -0.08 0.15 -0.17 -0.04 6.85 6.71 2bpiB1 TYR 164 H -0.20 0.30 0.10 -0.55 8.29 7.95 2bpiB1 TYR 164 HA -0.03 0.22 0.13 -0.75 4.56 4.13 2bpiB1 TYR 164 HB2 -0.36 0.28 0.07 -0.04 3.06 3.02 2bpiB1 TYR 164 HB3 -0.15 -0.04 -0.04 -0.04 2.98 2.71 2bpiB1 TYR 164 HD2 -0.14 0.05 -0.11 -0.04 7.15 6.91 2bpiB1 TYR 164 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.68 2bpiB1 ILE 165 H 0.05 0.09 -0.17 -0.55 8.25 7.67 2bpiB1 ILE 165 HA -0.02 0.11 0.45 -0.75 4.18 3.97 2bpiB1 ILE 165 HB 0.07 -0.07 0.02 -0.04 1.89 1.87 2bpiB1 ILE 165 HG12 -0.06 0.05 -0.00 -0.04 1.49 1.43 2bpiB1 ILE 165 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 2bpiB1 ILE 165 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 2bpiB1 ILE 165 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 2bpiB1 ASP 166 H 0.05 0.09 -0.18 -0.55 8.40 7.81 2bpiB1 ASP 166 HA -0.17 0.09 0.51 -0.75 4.63 4.31 2bpiB1 ASP 166 HB2 -0.06 0.12 0.10 -0.04 2.71 2.82 2bpiB1 ASP 166 HB3 -0.54 0.10 0.05 -0.04 2.70 2.27 2bpiB1 TYR 167 H 0.12 0.68 0.05 -0.55 8.29 8.59 2bpiB1 TYR 167 HA 0.01 0.24 0.97 -0.75 4.56 5.03 2bpiB1 TYR 167 HB2 0.15 0.04 -0.07 -0.04 3.06 3.14 2bpiB1 TYR 167 HB3 0.03 -0.01 0.11 -0.04 2.98 3.07 2bpiB1 TYR 167 HD2 0.14 -0.03 0.01 -0.04 7.15 7.23 2bpiB1 TYR 167 HE2 0.19 0.06 0.03 -0.04 6.85 7.09 2bpiB1 ARG 168 H -0.20 0.34 -0.13 -0.55 8.46 7.93 2bpiB1 ARG 168 HA -1.15 0.13 0.36 -0.75 4.34 2.93 2bpiB1 ARG 168 HB2 -0.12 0.11 -0.05 -0.04 1.90 1.81 2bpiB1 ARG 168 HB3 -0.24 -0.12 0.23 -0.04 1.80 1.63 2bpiB1 ARG 168 HG2 -0.16 0.06 -0.14 -0.04 1.67 1.38 2bpiB1 ARG 168 HG3 -0.12 -0.02 -0.01 -0.04 1.67 1.48 2bpiB1 ARG 168 HD2 -0.32 -0.08 0.06 -0.04 3.22 2.84 2bpiB1 ARG 168 HD3 -0.45 0.29 0.13 -0.04 3.22 3.15 2bpiB1 ASN 169 H -0.08 0.14 0.20 -0.55 8.53 8.24 2bpiB1 ASN 169 HA 0.33 0.09 0.38 -0.75 4.76 4.81 2bpiB1 ASN 169 HB2 0.12 0.02 0.19 -0.04 2.88 3.16 2bpiB1 ASN 169 HB3 0.15 -0.01 0.13 -0.04 2.79 3.02 2bpiB1 ASN 169 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 2bpiB1 ASN 169 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.70 2bpiB1 ASP 170 H 0.06 0.56 -0.68 -0.55 8.40 7.79 2bpiB1 ASP 170 HA 0.00 0.05 0.47 -0.75 4.63 4.39 2bpiB1 ASP 170 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 2bpiB1 ASP 170 HB3 0.12 0.20 0.24 -0.04 2.70 3.22 2bpiB1 ARG 171 H -0.13 0.50 0.15 -0.55 8.46 8.43 2bpiB1 ARG 171 HA -1.04 0.06 0.32 -0.75 4.34 2.93 2bpiB1 ARG 171 HB2 -0.36 0.06 0.09 -0.04 1.90 1.66 2bpiB1 ARG 171 HB3 -0.20 0.03 0.11 -0.04 1.80 1.69 2bpiB1 ARG 171 HG2 -0.29 -0.12 -0.14 -0.04 1.67 1.08 2bpiB1 ARG 171 HG3 -0.75 -0.01 0.01 -0.04 1.67 0.87 2bpiB1 ARG 171 HD2 -0.12 0.04 0.03 -0.04 3.22 3.12 2bpiB1 ARG 171 HD3 -0.14 0.10 -0.05 -0.04 3.22 3.09 2bpiB1 ALA 172 H -0.11 0.12 -0.13 -0.55 8.40 7.74 2bpiB1 ALA 172 HA -0.10 0.11 0.37 -0.75 4.34 3.96 2bpiB1 ALA 172 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2bpiB1 SER 173 H -0.10 0.23 -0.33 -0.55 8.46 7.71 2bpiB1 SER 173 HA -0.05 0.05 0.47 -0.75 4.49 4.21 2bpiB1 SER 173 HB2 0.06 0.14 0.07 -0.04 3.95 4.18 2bpiB1 SER 173 HB3 0.11 0.03 0.01 -0.04 3.93 4.03 2bpiB1 TYR 174 H -0.39 0.30 -0.16 -0.55 8.29 7.48 2bpiB1 TYR 174 HA -0.96 0.09 0.57 -0.75 4.56 3.51 2bpiB1 TYR 174 HB2 -0.49 -0.05 0.09 -0.04 3.06 2.57 2bpiB1 TYR 174 HB3 -0.59 0.18 0.19 -0.04 2.98 2.72 2bpiB1 TYR 174 HD2 -0.14 0.03 -0.01 -0.04 7.15 6.99 2bpiB1 TYR 174 HE2 0.01 0.06 -0.03 -0.04 6.85 6.86 2bpiB1 VAL 175 H -0.21 0.56 -0.11 -0.55 8.24 7.93 2bpiB1 VAL 175 HA -0.50 0.03 0.32 -0.75 4.13 3.23 2bpiB1 VAL 175 HB -0.11 0.06 0.14 -0.04 2.12 2.17 2bpiB1 VAL 175 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 2bpiB1 VAL 175 HG23 -0.27 0.03 -0.07 -0.04 0.95 0.60 2bpiB1 LYS 176 H -0.02 0.57 -0.03 -0.55 8.42 8.37 2bpiB1 LYS 176 HA 0.33 -0.02 0.38 -0.75 4.32 4.25 2bpiB1 LYS 176 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 2bpiB1 LYS 176 HB3 0.04 0.10 0.15 -0.04 1.79 2.05 2bpiB1 LYS 176 HG2 0.12 0.01 -0.13 -0.04 1.46 1.42 2bpiB1 LYS 176 HG3 0.12 -0.04 0.05 -0.04 1.46 1.54 2bpiB1 LYS 176 HD2 0.05 -0.02 0.00 -0.04 1.69 1.69 2bpiB1 LYS 176 HD3 0.07 0.01 0.00 -0.04 1.68 1.72 2bpiB1 LYS 176 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 2bpiB1 LYS 176 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 2bpiB1 ALA 177 H -0.05 0.47 -0.38 -0.55 8.40 7.90 2bpiB1 ALA 177 HA 0.10 -0.04 0.26 -0.75 4.34 3.90 2bpiB1 ALA 177 HB3 0.15 0.01 0.15 -0.04 1.41 1.68 2bpiB1 TRP 178 H -0.06 0.56 -0.17 -0.55 7.97 7.76 2bpiB1 TRP 178 HA -0.26 -0.00 0.47 -0.75 4.62 4.07 2bpiB1 TRP 178 HB2 -0.73 0.06 0.09 -0.04 3.23 2.61 2bpiB1 TRP 178 HB3 -0.67 0.18 0.15 -0.04 3.23 2.84 2bpiB1 TRP 178 HD1 -0.19 -0.01 0.02 -0.04 7.22 7.00 2bpiB1 TRP 178 HE1 -0.17 0.07 0.02 -0.04 10.20 10.08 2bpiB1 TRP 178 HE3 -1.63 0.09 -0.19 -0.04 7.59 5.82 2bpiB1 TRP 178 HZ2 -0.18 0.15 -0.02 -0.04 7.44 7.35 2bpiB1 TRP 178 HZ3 -1.72 -0.03 -0.13 -0.04 7.13 5.21 2bpiB1 TRP 178 HH2 -0.23 -0.06 -0.15 -0.04 7.19 6.71 2bpiB1 TRP 179 H 0.07 0.52 -0.17 -0.55 7.97 7.84 2bpiB1 TRP 179 HA -0.27 0.01 0.44 -0.75 4.62 4.05 2bpiB1 TRP 179 HB2 0.04 0.21 0.13 -0.04 3.23 3.57 2bpiB1 TRP 179 HB3 0.12 -0.08 0.08 -0.04 3.23 3.31 2bpiB1 TRP 179 HD1 0.08 0.10 0.05 -0.04 7.22 7.41 2bpiB1 TRP 179 HE1 0.07 -0.03 -0.08 -0.04 10.20 10.11 2bpiB1 TRP 179 HE3 0.29 0.03 0.01 -0.04 7.59 7.88 2bpiB1 TRP 179 HZ2 0.16 0.03 -0.00 -0.04 7.44 7.59 2bpiB1 TRP 179 HZ3 0.72 -0.02 -0.08 -0.04 7.13 7.71 2bpiB1 TRP 179 HH2 -0.26 -0.02 -0.12 -0.04 7.19 6.74 2bpiB1 ASN 180 H -0.13 0.45 -0.42 -0.55 8.53 7.88 2bpiB1 ASN 180 HA -0.11 -0.04 0.70 -0.75 4.76 4.56 2bpiB1 ASN 180 HB2 -1.03 0.17 0.11 -0.04 2.88 2.09 2bpiB1 ASN 180 HB3 -0.52 -0.04 0.14 -0.04 2.79 2.33 2bpiB1 ASN 180 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.98 2bpiB1 ASN 180 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.61 2bpiB1 LEU 181 H -0.50 0.54 -0.28 -0.55 8.37 7.58 2bpiB1 LEU 181 HA -0.33 0.20 0.74 -0.75 4.35 4.21 2bpiB1 LEU 181 HB2 -0.64 0.12 0.18 -0.04 1.64 1.26 2bpiB1 LEU 181 HB3 -0.36 -0.13 0.13 -0.04 1.64 1.24 2bpiB1 LEU 181 HG -0.25 0.07 -0.04 -0.04 1.64 1.37 2bpiB1 LEU 181 HD13 0.06 -0.04 -0.03 -0.04 0.93 0.87 2bpiB1 LEU 181 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 2bpiB1 VAL 182 H -0.80 0.16 0.01 -0.55 8.24 7.05 2bpiB1 VAL 182 HA -1.04 0.19 0.40 -0.75 4.13 2.94 2bpiB1 VAL 182 HB -1.08 -0.01 0.00 -0.04 2.12 0.99 2bpiB1 VAL 182 HG13 -1.08 -0.02 -0.07 -0.04 0.97 -0.23 2bpiB1 VAL 182 HG23 -1.08 0.00 0.07 -0.04 0.95 -0.11 2bpiB1 ASN 183 H -0.52 0.75 0.30 -0.55 8.53 8.51 2bpiB1 ASN 183 HA -0.29 0.08 0.80 -0.75 4.76 4.59 2bpiB1 ASN 183 HB2 -0.22 0.08 -0.36 -0.04 2.88 2.34 2bpiB1 ASN 183 HB3 -0.14 0.08 0.01 -0.04 2.79 2.70 2bpiB1 ASN 183 HD21 -0.01 -0.10 0.00 -0.04 7.03 6.88 2bpiB1 ASN 183 HD22 -0.08 0.42 -0.12 -0.04 7.74 7.92 2bpiB1 TRP 184 H -0.11 0.32 0.20 -0.55 7.97 7.83 2bpiB1 TRP 184 HA -0.10 0.07 0.41 -0.75 4.62 4.25 2bpiB1 TRP 184 HB2 -0.50 0.07 0.12 -0.04 3.23 2.87 2bpiB1 TRP 184 HB3 -0.55 -0.09 0.12 -0.04 3.23 2.67 2bpiB1 TRP 184 HD1 -0.07 0.07 0.02 -0.04 7.22 7.20 2bpiB1 TRP 184 HE1 -0.10 0.53 -0.38 -0.04 10.20 10.22 2bpiB1 TRP 184 HE3 -0.09 -0.11 -0.03 -0.04 7.59 7.33 2bpiB1 TRP 184 HZ2 0.18 0.12 -0.11 -0.04 7.44 7.58 2bpiB1 TRP 184 HZ3 0.05 -0.03 -0.09 -0.04 7.13 7.01 2bpiB1 TRP 184 HH2 0.67 -0.03 -0.08 -0.04 7.19 7.70 2bpiB1 ASN 185 H 0.15 0.18 -0.05 -0.55 8.53 8.26 2bpiB1 ASN 185 HA 0.15 0.03 0.63 -0.75 4.76 4.81 2bpiB1 ASN 185 HB2 0.12 0.07 0.06 -0.04 2.88 3.09 2bpiB1 ASN 185 HB3 0.13 0.03 0.02 -0.04 2.79 2.93 2bpiB1 ASN 185 HD21 0.15 0.04 0.03 -0.04 7.03 7.21 2bpiB1 ASN 185 HD22 0.11 0.08 0.04 -0.04 7.74 7.93 2bpiB1 PHE 186 H 0.17 0.18 -0.18 -0.55 8.34 7.97 2bpiB1 PHE 186 HA -0.01 0.04 0.66 -0.75 4.62 4.55 2bpiB1 PHE 186 HB2 -0.08 0.07 0.18 -0.04 3.15 3.27 2bpiB1 PHE 186 HB3 -0.14 0.13 0.17 -0.04 3.06 3.18 2bpiB1 PHE 186 HD2 -0.19 -0.04 -0.01 -0.04 7.28 7.01 2bpiB1 PHE 186 HE2 -0.82 -0.02 -0.05 -0.04 7.38 6.45 2bpiB1 PHE 186 HZ -0.28 -0.06 -0.06 -0.04 7.32 6.88 2bpiB1 ALA 187 H 0.08 0.40 -0.08 -0.55 8.40 8.25 2bpiB1 ALA 187 HA -0.05 0.19 0.45 -0.75 4.34 4.18 2bpiB1 ALA 187 HB3 0.18 0.02 0.09 -0.04 1.41 1.65 2bpiB1 ASN 188 H 0.08 0.72 -0.03 -0.55 8.53 8.75 2bpiB1 ASN 188 HA 0.04 -0.09 0.51 -0.75 4.76 4.46 2bpiB1 ASN 188 HB2 0.08 0.11 0.24 -0.04 2.88 3.27 2bpiB1 ASN 188 HB3 0.06 -0.05 0.07 -0.04 2.79 2.83 2bpiB1 ASN 188 HD21 -0.04 0.19 -0.00 -0.04 7.03 7.14 2bpiB1 ASN 188 HD22 0.13 0.01 -0.03 -0.04 7.74 7.81 2bpiB1 GLU 189 H 0.04 0.67 0.01 -0.55 8.60 8.77 2bpiB1 GLU 189 HA 0.03 -0.06 0.51 -0.75 4.29 4.02 2bpiB1 GLU 189 HB2 -0.03 0.20 0.25 -0.04 2.09 2.46 2bpiB1 GLU 189 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 2bpiB1 GLU 189 HG2 0.07 -0.07 0.08 -0.04 2.34 2.38 2bpiB1 GLU 189 HG3 0.08 0.06 0.16 -0.04 2.34 2.60 2bpiB1 ASN 190 H -0.15 0.66 -0.22 -0.55 8.53 8.27 2bpiB1 ASN 190 HA -0.04 -0.02 0.32 -0.75 4.76 4.27 2bpiB1 ASN 190 HB2 -0.08 0.03 0.23 -0.04 2.88 3.01 2bpiB1 ASN 190 HB3 0.04 0.09 0.16 -0.04 2.79 3.04 2bpiB1 ASN 190 HD21 -2.66 -0.14 -0.10 -0.04 7.03 4.09 2bpiB1 ASN 190 HD22 -0.49 0.34 0.07 -0.04 7.74 7.62 2bpiB1 LEU 191 H 0.00 0.57 0.01 -0.55 8.37 8.41 2bpiB1 LEU 191 HA 0.03 0.06 0.48 -0.75 4.35 4.17 2bpiB1 LEU 191 HB2 0.04 0.05 0.07 -0.04 1.64 1.75 2bpiB1 LEU 191 HB3 0.02 -0.02 0.11 -0.04 1.64 1.72 2bpiB1 LEU 191 HG 0.02 0.02 -0.16 -0.04 1.64 1.48 2bpiB1 LEU 191 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 2bpiB1 LEU 191 HD23 0.02 -0.04 -0.17 -0.04 0.89 0.66 2bpiB1 LYS 192 H 0.02 0.57 -0.01 -0.55 8.42 8.44 2bpiB1 LYS 192 HA 0.02 -0.00 0.46 -0.75 4.32 4.04 2bpiB1 LYS 192 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 2bpiB1 LYS 192 HB3 0.02 0.14 0.17 -0.04 1.79 2.09 2bpiB1 LYS 192 HG2 0.02 0.03 -0.12 -0.04 1.46 1.36 2bpiB1 LYS 192 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2bpiB1 LYS 192 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 2bpiB1 LYS 192 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2bpiB1 LYS 192 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2bpiB1 LYS 192 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2bpiB1 LYS 193 H 0.02 0.56 -0.09 -0.55 8.42 8.36 2bpiB1 LYS 193 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 2bpiB1 LYS 193 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 2bpiB1 LYS 193 HB3 0.04 0.03 -0.06 -0.04 1.79 1.77 2bpiB1 LYS 193 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 2bpiB1 LYS 193 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 2bpiB1 LYS 193 HD2 0.07 0.05 -0.03 -0.04 1.69 1.75 2bpiB1 LYS 193 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.66 2bpiB1 LYS 193 HE2 0.12 -0.02 -0.03 -0.04 2.99 3.02 2bpiB1 LYS 193 HE3 0.08 -0.04 -0.02 -0.04 2.99 2.98 2bpiB1 ALA 194 H 0.03 0.54 -0.22 -0.55 8.40 8.20 2bpiB1 ALA 194 HA 0.02 0.02 0.24 -0.75 4.34 3.86 2bpiB1 ALA 194 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2bpiB1 MET 195 H 0.02 0.55 -0.18 -0.55 8.47 8.32 2bpiB1 MET 195 HA 0.01 0.03 0.57 -0.75 4.52 4.38 2bpiB1 MET 195 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2bpiB1 MET 195 HB3 0.01 -0.06 0.00 -0.04 2.03 1.94 2bpiB1 MET 195 HG2 0.01 -0.02 0.03 -0.04 2.63 2.60 2bpiB1 MET 195 HG3 0.01 -0.00 -0.00 -0.04 2.56 2.53 2bpiB1 MET 195 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2bpiB1 GLN 196 H 0.01 0.42 -0.07 -0.55 8.47 8.29 2bpiB1 GLN 196 HA 0.01 -0.05 0.45 -0.75 4.36 4.01 2bpiB1 GLN 196 HB2 0.02 0.19 0.13 -0.04 2.15 2.44 2bpiB1 GLN 196 HB3 0.01 -0.10 0.05 -0.04 2.02 1.95 2bpiB1 GLN 196 HG2 0.01 -0.09 0.06 -0.04 2.40 2.34 2bpiB1 GLN 196 HG3 0.02 0.19 0.14 -0.04 2.39 2.70 2bpiB1 GLN 196 HE21 0.03 -0.08 -0.01 -0.04 6.97 6.86 2bpiB1 GLN 196 HE22 0.02 0.09 0.04 -0.04 7.69 7.80 2bpiB1 LYS 197 H 0.01 0.39 -0.30 -0.55 8.42 7.97 2bpiB1 LYS 197 HA 0.00 0.32 0.07 -0.75 4.32 3.96 2bpiB1 LYS 197 HB2 0.00 0.22 -0.63 -0.04 1.87 1.42 2bpiB1 LYS 197 HB3 -0.00 -0.10 0.14 -0.04 1.79 1.79 2bpiB1 LYS 197 HG2 -0.01 -0.11 0.01 -0.04 1.46 1.31 2bpiB1 LYS 197 HG3 -0.00 0.09 0.01 -0.04 1.46 1.51 2bpiB1 LYS 197 HD2 -0.00 -0.08 0.00 -0.04 1.69 1.57 2bpiB1 LYS 197 HD3 0.00 0.17 -0.02 -0.04 1.68 1.79 2bpiB1 LYS 197 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.89 2bpiB1 LYS 197 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89