============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 -9.803 36.546 80.172 -99.200 -91.000 TYR 5 0.840 -13.648 41.849 75.670 -99.200 -91.000 HIS 19 0.900 -17.354 22.361 85.607 -99.200 -91.000 PHE 24 1.000 -9.085 24.047 82.336 -99.200 -91.000 HIS 26 0.900 -4.804 22.736 72.791 -99.200 -91.000 TYR 41 0.840 4.152 38.872 66.299 -99.200 -91.000 TYR 43 0.840 -5.450 41.980 68.935 -99.200 -91.000 HIS 55 0.900 -8.451 27.023 71.406 -99.200 -91.000 TYR 57 0.840 -18.012 26.815 76.297 -99.200 -91.000 PHE 66 1.000 -20.052 20.328 67.398 -99.200 -91.000 TYR 73 0.840 -28.361 28.873 67.560 -99.200 -91.000 TRP 82 1.040 -17.266 19.366 55.336 -99.200 -91.000 TRP6 82 1.020 -15.060 18.938 54.643 -99.200 -91.000 TRP 87 1.040 -19.898 19.823 61.995 -99.200 -91.000 TRP6 87 1.020 -20.656 17.675 62.549 -99.200 -91.000 HIS 88 0.900 -12.882 21.999 67.036 -99.200 -91.000 TYR 94 0.840 -23.850 29.355 65.094 -99.200 -91.000 HIS 114 0.900 -10.605 26.703 66.805 -99.200 -91.000 TYR 128 0.840 -4.214 28.887 61.341 -99.200 -91.000 TYR 132 0.840 1.150 23.794 63.825 -99.200 -91.000 HIS 135 0.900 2.846 24.484 78.468 -99.200 -91.000 PHE 139 1.000 3.033 20.160 66.249 -99.200 -91.000 TYR 159 0.840 6.495 25.112 59.697 -99.200 -91.000 PHE 167 1.000 -1.537 15.041 60.400 -99.200 -91.000 TYR 176 0.840 -14.712 23.714 55.585 -99.200 -91.000 TYR 183 0.840 -0.774 25.625 50.553 -99.200 -91.000 TYR 186 0.840 -2.484 34.506 55.763 -99.200 -91.000 TYR 189 0.840 2.493 37.184 54.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogiB1 THR 2 HA 0.10 0.01 0.18 -0.75 4.39 3.92 2ogiB1 THR 2 HB 0.00 0.11 0.09 -0.04 4.32 4.48 2ogiB1 THR 2 HG23 -0.00 -0.07 0.01 -0.04 1.22 1.12 2ogiB1 TYR 3 H 0.17 0.12 0.12 -0.55 8.29 8.15 2ogiB1 TYR 3 HA 0.20 0.11 0.39 -0.75 4.56 4.51 2ogiB1 TYR 3 HB2 0.06 -0.15 0.14 -0.04 3.06 3.06 2ogiB1 TYR 3 HB3 0.07 0.13 -0.03 -0.04 2.98 3.10 2ogiB1 TYR 3 HD2 0.08 -0.06 -0.04 -0.04 7.15 7.08 2ogiB1 TYR 3 HE2 0.03 0.06 0.02 -0.04 6.85 6.93 2ogiB1 LYS 4 H 0.13 -0.02 -0.18 -0.55 8.42 7.80 2ogiB1 LYS 4 HA 0.09 0.20 0.23 -0.75 4.32 4.09 2ogiB1 ASP 5 H 0.02 0.07 -0.27 -0.55 8.40 7.66 2ogiB1 ASP 5 HA -0.06 0.05 0.40 -0.75 4.63 4.27 2ogiB1 ASP 5 HB2 -0.21 0.31 0.12 -0.04 2.71 2.89 2ogiB1 ASP 5 HB3 -0.27 -0.03 -0.01 -0.04 2.70 2.35 2ogiB1 TYR 6 H 0.10 0.34 -0.33 -0.55 8.29 7.85 2ogiB1 TYR 6 HA 0.01 0.07 0.62 -0.75 4.56 4.51 2ogiB1 TYR 6 HB2 0.02 0.11 0.11 -0.04 3.06 3.25 2ogiB1 TYR 6 HB3 -0.02 -0.08 -0.00 -0.04 2.98 2.84 2ogiB1 TYR 6 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 2ogiB1 TYR 6 HE2 0.04 -0.08 -0.08 -0.04 6.85 6.69 2ogiB1 THR 7 H 0.11 0.17 -0.06 -0.55 8.28 7.95 2ogiB1 THR 7 HA 0.05 0.22 0.77 -0.75 4.39 4.68 2ogiB1 THR 7 HB 0.03 -0.06 -0.03 -0.04 4.32 4.22 2ogiB1 THR 7 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 2ogiB1 GLY 8 H 0.05 0.61 0.19 -0.55 8.43 8.73 2ogiB1 GLY 8 HA2 0.03 0.03 0.35 -0.51 4.01 3.92 2ogiB1 GLY 8 HA3 0.03 0.13 0.60 -0.51 4.01 4.26 2ogiB1 LEU 9 H 0.06 0.12 -0.51 -0.55 8.37 7.49 2ogiB1 LEU 9 HA 0.05 0.18 0.80 -0.75 4.35 4.63 2ogiB1 LEU 9 HB2 0.07 -0.02 -0.10 -0.04 1.64 1.55 2ogiB1 LEU 9 HB3 0.06 -0.10 -0.01 -0.04 1.64 1.55 2ogiB1 LEU 9 HG 0.04 0.09 -0.14 -0.04 1.64 1.59 2ogiB1 LEU 9 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 2ogiB1 LEU 9 HD23 0.04 0.06 -0.09 -0.04 0.89 0.86 2ogiB1 ASP 10 H 0.05 0.17 0.08 -0.55 8.40 8.15 2ogiB1 ASP 10 HA 0.08 0.06 0.67 -0.75 4.63 4.69 2ogiB1 ASP 10 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 2ogiB1 ASP 10 HB3 0.03 0.13 0.10 -0.04 2.70 2.92 2ogiB1 ARG 11 H 0.05 0.15 0.13 -0.55 8.46 8.25 2ogiB1 ARG 11 HA 0.25 0.13 0.23 -0.75 4.34 4.20 2ogiB1 ARG 11 HB2 -0.10 -0.03 0.14 -0.04 1.90 1.87 2ogiB1 ARG 11 HB3 -0.01 0.01 0.08 -0.04 1.80 1.85 2ogiB1 ARG 11 HG2 0.10 0.04 -0.13 -0.04 1.67 1.64 2ogiB1 ARG 11 HG3 0.29 0.04 0.03 -0.04 1.67 1.99 2ogiB1 ARG 11 HD2 -0.25 -0.03 -0.00 -0.04 3.22 2.90 2ogiB1 ARG 11 HD3 -0.08 0.00 -0.01 -0.04 3.22 3.08 2ogiB1 THR 12 H 0.04 0.04 -0.24 -0.55 8.28 7.57 2ogiB1 THR 12 HA 0.05 0.14 0.42 -0.75 4.39 4.25 2ogiB1 THR 12 HB 0.03 -0.02 0.00 -0.04 4.32 4.29 2ogiB1 THR 12 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2ogiB1 GLU 13 H 0.05 0.07 -0.15 -0.55 8.60 8.02 2ogiB1 GLU 13 HA 0.02 0.12 0.58 -0.75 4.29 4.26 2ogiB1 GLU 13 HB2 0.05 -0.03 0.12 -0.04 2.09 2.18 2ogiB1 GLU 13 HB3 0.04 0.09 0.02 -0.04 1.99 2.09 2ogiB1 GLU 13 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 2ogiB1 GLU 13 HG3 0.03 -0.11 0.02 -0.04 2.34 2.24 2ogiB1 LEU 14 H 0.08 0.51 -0.17 -0.55 8.37 8.25 2ogiB1 LEU 14 HA 0.07 0.09 0.41 -0.75 4.35 4.16 2ogiB1 LEU 14 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.71 2ogiB1 LEU 14 HB3 0.11 0.04 -0.18 -0.04 1.64 1.58 2ogiB1 LEU 14 HG 0.09 -0.03 -0.22 -0.04 1.64 1.44 2ogiB1 LEU 14 HD13 0.09 -0.03 -0.16 -0.04 0.93 0.80 2ogiB1 LEU 14 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2ogiB1 LEU 15 H 0.09 0.42 -0.32 -0.55 8.37 8.01 2ogiB1 LEU 15 HA 0.21 0.06 0.30 -0.75 4.35 4.17 2ogiB1 LEU 15 HB2 0.10 0.09 0.15 -0.04 1.64 1.94 2ogiB1 LEU 15 HB3 0.24 -0.02 -0.01 -0.04 1.64 1.81 2ogiB1 LEU 15 HG 0.16 0.10 0.05 -0.04 1.64 1.91 2ogiB1 LEU 15 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 2ogiB1 LEU 15 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.05 2ogiB1 SER 16 H -0.04 0.25 -0.33 -0.55 8.46 7.79 2ogiB1 SER 16 HA -0.34 0.06 0.54 -0.75 4.49 4.00 2ogiB1 SER 16 HB2 -0.08 0.06 0.18 -0.04 3.95 4.07 2ogiB1 SER 16 HB3 -0.24 0.01 -0.05 -0.04 3.93 3.60 2ogiB1 LYS 17 H -0.10 0.45 -0.04 -0.55 8.42 8.19 2ogiB1 LYS 17 HA -0.11 0.02 0.42 -0.75 4.32 3.89 2ogiB1 LYS 17 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2ogiB1 LYS 17 HB3 0.08 0.04 0.08 -0.04 1.79 1.95 2ogiB1 VAL 18 H -0.00 0.60 -0.20 -0.55 8.24 8.08 2ogiB1 VAL 18 HA -0.07 0.06 0.47 -0.75 4.13 3.83 2ogiB1 VAL 18 HB 0.21 -0.00 0.09 -0.04 2.12 2.37 2ogiB1 VAL 18 HG13 0.26 -0.00 -0.11 -0.04 0.97 1.08 2ogiB1 VAL 18 HG23 0.21 0.01 -0.05 -0.04 0.95 1.08 2ogiB1 ARG 19 H -0.38 0.49 -0.17 -0.55 8.46 7.85 2ogiB1 ARG 19 HA -0.73 -0.04 0.44 -0.75 4.34 3.25 2ogiB1 ARG 19 HB2 -1.16 0.13 0.20 -0.04 1.90 1.03 2ogiB1 ARG 19 HB3 -0.56 0.10 0.13 -0.04 1.80 1.42 2ogiB1 ARG 19 HG2 -0.34 -0.01 -0.08 -0.04 1.67 1.20 2ogiB1 ARG 19 HG3 -1.03 -0.07 0.03 -0.04 1.67 0.55 2ogiB1 ARG 19 HD2 -0.25 0.01 -0.03 -0.04 3.22 2.92 2ogiB1 ARG 19 HD3 -0.17 -0.07 -0.04 -0.04 3.22 2.91 2ogiB1 HIS 20 H -0.36 0.44 -0.39 -0.55 8.41 7.56 2ogiB1 HIS 20 HA -0.11 -0.02 0.21 -0.75 4.63 3.96 2ogiB1 HIS 20 HB2 -0.09 0.19 0.12 -0.04 3.26 3.45 2ogiB1 HIS 20 HB3 -0.07 -0.09 0.07 -0.04 3.20 3.07 2ogiB1 HIS 20 HD2 -0.03 -0.04 -0.07 -0.04 6.97 6.79 2ogiB1 HIS 20 HE1 -0.07 -0.07 -0.05 -0.04 7.75 7.51 2ogiB1 SER 23 HA 0.02 0.03 0.25 -0.75 4.49 4.03 2ogiB1 SER 23 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 2ogiB1 SER 23 HB3 0.02 0.10 0.12 -0.04 3.93 4.12 2ogiB1 ASP 24 H 0.04 0.15 0.13 -0.55 8.40 8.18 2ogiB1 ASP 24 HA 0.13 0.13 0.38 -0.75 4.63 4.51 2ogiB1 ASP 24 HB2 0.05 -0.02 0.14 -0.04 2.71 2.84 2ogiB1 ASP 24 HB3 0.08 0.01 0.01 -0.04 2.70 2.76 2ogiB1 LYS 25 H 0.05 0.10 -0.14 -0.55 8.42 7.88 2ogiB1 LYS 25 HA 0.05 0.08 0.42 -0.75 4.32 4.11 2ogiB1 LYS 25 HB2 0.03 -0.01 0.10 -0.04 1.87 1.94 2ogiB1 LYS 25 HB3 0.03 0.03 0.04 -0.04 1.79 1.84 2ogiB1 LYS 25 HG2 0.01 0.04 -0.10 -0.04 1.46 1.37 2ogiB1 LYS 25 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 2ogiB1 LYS 25 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2ogiB1 LYS 25 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2ogiB1 LYS 25 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2ogiB1 LYS 25 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 2ogiB1 ARG 26 H 0.07 0.19 -0.27 -0.55 8.46 7.90 2ogiB1 ARG 26 HA 0.09 0.05 0.48 -0.75 4.34 4.21 2ogiB1 ARG 26 HB2 0.06 0.12 0.13 -0.04 1.90 2.16 2ogiB1 ARG 26 HB3 0.08 0.09 -0.07 -0.04 1.80 1.86 2ogiB1 ARG 26 HG2 0.01 0.05 -0.01 -0.04 1.67 1.67 2ogiB1 ARG 26 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 2ogiB1 ARG 26 HD2 -0.00 -0.06 -0.12 -0.04 3.22 2.99 2ogiB1 ARG 26 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2ogiB1 PHE 27 H 0.21 0.53 -0.07 -0.55 8.34 8.46 2ogiB1 PHE 27 HA 0.01 0.06 0.44 -0.75 4.62 4.39 2ogiB1 PHE 27 HB2 0.00 0.19 0.11 -0.04 3.15 3.42 2ogiB1 PHE 27 HB3 0.02 0.02 0.14 -0.04 3.06 3.20 2ogiB1 PHE 27 HD2 0.00 0.04 -0.10 -0.04 7.28 7.18 2ogiB1 PHE 27 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 2ogiB1 PHE 27 HZ 0.00 -0.08 0.01 -0.04 7.32 7.21 2ogiB1 ASN 28 H 0.11 0.68 -0.08 -0.55 8.53 8.70 2ogiB1 ASN 28 HA -0.13 -0.01 0.56 -0.75 4.76 4.42 2ogiB1 ASN 28 HB2 0.04 0.13 0.13 -0.04 2.88 3.14 2ogiB1 ASN 28 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.68 2ogiB1 ASN 28 HD21 0.08 -0.06 -0.04 -0.04 7.03 6.96 2ogiB1 ASN 28 HD22 0.06 -0.02 -0.07 -0.04 7.74 7.66 2ogiB1 HIS 29 H 0.10 0.43 -0.30 -0.55 8.41 8.09 2ogiB1 HIS 29 HA -0.07 -0.05 0.49 -0.75 4.63 4.25 2ogiB1 HIS 29 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.31 2ogiB1 HIS 29 HB3 0.00 0.20 0.25 -0.04 3.20 3.61 2ogiB1 HIS 29 HD2 0.05 0.02 -0.05 -0.04 6.97 6.94 2ogiB1 HIS 29 HE1 0.06 0.32 0.07 -0.04 7.75 8.15 2ogiB1 VAL 30 H -0.04 0.60 -0.08 -0.55 8.24 8.18 2ogiB1 VAL 30 HA -0.15 0.02 0.37 -0.75 4.13 3.62 2ogiB1 VAL 30 HB -0.09 0.10 0.17 -0.04 2.12 2.26 2ogiB1 VAL 30 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 2ogiB1 VAL 30 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2ogiB1 LEU 31 H -0.32 0.59 -0.14 -0.55 8.37 7.95 2ogiB1 LEU 31 HA -0.16 -0.01 0.53 -0.75 4.35 3.95 2ogiB1 LEU 31 HB2 -0.19 0.13 0.15 -0.04 1.64 1.69 2ogiB1 LEU 31 HB3 -0.11 -0.09 -0.00 -0.04 1.64 1.40 2ogiB1 LEU 31 HG -0.96 0.23 0.06 -0.04 1.64 0.93 2ogiB1 LEU 31 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.66 2ogiB1 LEU 31 HD23 -0.22 -0.02 0.01 -0.04 0.89 0.61 2ogiB1 GLY 32 H -0.12 0.58 -0.19 -0.55 8.43 8.16 2ogiB1 GLY 32 HA2 0.12 -0.06 0.49 -0.51 4.01 4.06 2ogiB1 GLY 32 HA3 -0.10 0.05 0.32 -0.51 4.01 3.78 2ogiB1 VAL 33 H -0.21 0.64 -0.12 -0.55 8.24 8.00 2ogiB1 VAL 33 HA -0.11 0.07 0.51 -0.75 4.13 3.85 2ogiB1 VAL 33 HB -0.15 0.16 0.10 -0.04 2.12 2.19 2ogiB1 VAL 33 HG13 -0.38 -0.05 -0.18 -0.04 0.97 0.32 2ogiB1 VAL 33 HG23 -0.43 0.09 -0.04 -0.04 0.95 0.54 2ogiB1 GLU 34 H -0.07 0.69 -0.14 -0.55 8.60 8.53 2ogiB1 GLU 34 HA -0.01 0.00 0.41 -0.75 4.29 3.94 2ogiB1 GLU 34 HB2 -0.00 0.12 0.07 -0.04 2.09 2.23 2ogiB1 GLU 34 HB3 -0.01 0.10 0.17 -0.04 1.99 2.21 2ogiB1 GLU 34 HG2 0.07 -0.10 -0.12 -0.04 2.34 2.15 2ogiB1 GLU 34 HG3 0.10 0.12 0.10 -0.04 2.34 2.61 2ogiB1 ARG 35 H -0.01 0.62 -0.16 -0.55 8.46 8.37 2ogiB1 ARG 35 HA 0.01 0.00 0.42 -0.75 4.34 4.01 2ogiB1 ARG 35 HB2 0.01 0.00 0.12 -0.04 1.90 1.99 2ogiB1 ARG 35 HB3 0.05 0.00 0.18 -0.04 1.80 1.99 2ogiB1 ARG 35 HG2 -0.00 0.00 -0.20 -0.04 1.67 1.43 2ogiB1 ARG 35 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 2ogiB1 ARG 35 HD2 -0.09 -0.03 -0.00 -0.04 3.22 3.06 2ogiB1 ARG 35 HD3 -0.06 0.00 0.01 -0.04 3.22 3.13 2ogiB1 ALA 36 H 0.00 0.60 -0.14 -0.55 8.40 8.31 2ogiB1 ALA 36 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2ogiB1 ALA 36 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2ogiB1 ALA 37 H -0.01 0.69 -0.17 -0.55 8.40 8.36 2ogiB1 ALA 37 HA 0.01 0.06 0.37 -0.75 4.34 4.02 2ogiB1 ALA 37 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.28 2ogiB1 ILE 38 H 0.02 0.59 -0.13 -0.55 8.25 8.18 2ogiB1 ILE 38 HA 0.05 -0.04 0.56 -0.75 4.18 4.00 2ogiB1 ILE 38 HB 0.02 0.12 0.16 -0.04 1.89 2.16 2ogiB1 ILE 38 HG12 0.07 -0.02 0.09 -0.04 1.49 1.59 2ogiB1 ILE 38 HG13 0.06 0.11 0.09 -0.04 1.21 1.43 2ogiB1 ILE 38 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 2ogiB1 ILE 38 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 2ogiB1 GLU 39 H 0.01 0.51 -0.12 -0.55 8.60 8.45 2ogiB1 GLU 39 HA -0.00 -0.00 0.45 -0.75 4.29 3.98 2ogiB1 GLU 39 HB2 0.01 0.13 0.11 -0.04 2.09 2.30 2ogiB1 GLU 39 HB3 -0.01 -0.00 0.00 -0.04 1.99 1.93 2ogiB1 GLU 39 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2ogiB1 GLU 39 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 2ogiB1 LEU 40 H 0.04 0.51 -0.18 -0.55 8.37 8.20 2ogiB1 LEU 40 HA 0.07 0.09 0.52 -0.75 4.35 4.28 2ogiB1 LEU 40 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 2ogiB1 LEU 40 HB3 0.17 -0.07 -0.01 -0.04 1.64 1.68 2ogiB1 LEU 40 HG 0.05 0.20 0.05 -0.04 1.64 1.91 2ogiB1 LEU 40 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2ogiB1 LEU 40 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.97 2ogiB1 ALA 41 H 0.07 0.60 -0.18 -0.55 8.40 8.35 2ogiB1 ALA 41 HA 0.19 -0.05 0.44 -0.75 4.34 4.16 2ogiB1 ALA 41 HB3 0.14 0.04 -0.06 -0.04 1.41 1.49 2ogiB1 GLU 42 H 0.03 0.59 -0.09 -0.55 8.60 8.59 2ogiB1 GLU 42 HA 0.01 -0.02 0.43 -0.75 4.29 3.95 2ogiB1 GLU 42 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 2ogiB1 GLU 42 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 2ogiB1 GLU 42 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2ogiB1 GLU 42 HG3 0.01 0.04 0.08 -0.04 2.34 2.44 2ogiB1 ARG 43 H -0.07 0.49 -0.19 -0.55 8.46 8.14 2ogiB1 ARG 43 HA -0.20 0.00 0.36 -0.75 4.34 3.75 2ogiB1 ARG 43 HB2 -0.22 0.04 0.15 -0.04 1.90 1.83 2ogiB1 ARG 43 HB3 -0.46 0.05 0.15 -0.04 1.80 1.50 2ogiB1 ARG 43 HG2 -1.38 -0.04 -0.15 -0.04 1.67 0.06 2ogiB1 ARG 43 HG3 -0.39 -0.04 0.08 -0.04 1.67 1.28 2ogiB1 ARG 43 HD2 -0.26 0.08 0.02 -0.04 3.22 3.02 2ogiB1 ARG 43 HD3 -0.22 0.10 -0.01 -0.04 3.22 3.05 2ogiB1 TYR 44 H 0.01 0.34 -0.37 -0.55 8.29 7.71 2ogiB1 TYR 44 HA 0.02 0.17 0.70 -0.75 4.56 4.71 2ogiB1 TYR 44 HB2 0.03 0.09 0.06 -0.04 3.06 3.20 2ogiB1 TYR 44 HB3 0.02 -0.10 0.14 -0.04 2.98 3.00 2ogiB1 TYR 44 HD2 0.00 0.05 0.01 -0.04 7.15 7.17 2ogiB1 TYR 44 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.84 2ogiB1 GLY 45 H 0.05 0.35 -0.21 -0.55 8.43 8.08 2ogiB1 GLY 45 HA2 0.04 0.02 0.28 -0.51 4.01 3.85 2ogiB1 GLY 45 HA3 0.07 0.00 0.20 -0.51 4.01 3.78 2ogiB1 TYR 46 H 0.19 0.55 -0.00 -0.55 8.29 8.48 2ogiB1 TYR 46 HA 0.04 0.13 0.83 -0.75 4.56 4.80 2ogiB1 TYR 46 HB2 0.06 0.13 -0.13 -0.04 3.06 3.08 2ogiB1 TYR 46 HB3 0.05 -0.03 -0.05 -0.04 2.98 2.91 2ogiB1 TYR 46 HD2 0.02 0.11 -0.11 -0.04 7.15 7.13 2ogiB1 TYR 46 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 2ogiB1 ASP 47 H -1.00 0.13 0.13 -0.55 8.40 7.11 2ogiB1 ASP 47 HA -0.10 0.08 0.46 -0.75 4.63 4.32 2ogiB1 ASP 47 HB2 -0.30 0.14 0.16 -0.04 2.71 2.66 2ogiB1 ASP 47 HB3 -0.36 -0.05 0.19 -0.04 2.70 2.44 2ogiB1 LYS 48 H 0.02 0.23 0.22 -0.55 8.42 8.34 2ogiB1 LYS 48 HA 0.11 0.14 0.23 -0.75 4.32 4.04 2ogiB1 LYS 48 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 2ogiB1 LYS 48 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 2ogiB1 LYS 48 HG2 0.04 0.08 0.05 -0.04 1.46 1.60 2ogiB1 LYS 48 HG3 0.04 0.13 0.08 -0.04 1.46 1.66 2ogiB1 LYS 48 HD2 0.01 0.07 0.01 -0.04 1.69 1.75 2ogiB1 LYS 48 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 2ogiB1 LYS 48 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2ogiB1 LYS 48 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2ogiB1 GLU 49 H 0.09 0.10 -0.13 -0.55 8.60 8.11 2ogiB1 GLU 49 HA 0.26 0.12 0.56 -0.75 4.29 4.47 2ogiB1 GLU 49 HB2 0.23 0.01 -0.03 -0.04 2.09 2.26 2ogiB1 GLU 49 HB3 0.34 0.00 -0.09 -0.04 1.99 2.21 2ogiB1 GLU 49 HG2 0.08 -0.05 0.05 -0.04 2.34 2.39 2ogiB1 GLU 49 HG3 0.11 0.12 0.01 -0.04 2.34 2.55 2ogiB1 LYS 50 H 0.09 0.11 -0.19 -0.55 8.42 7.87 2ogiB1 LYS 50 HA -0.25 0.07 0.45 -0.75 4.32 3.84 2ogiB1 LYS 50 HB2 0.13 0.08 0.08 -0.04 1.87 2.12 2ogiB1 LYS 50 HB3 0.10 0.01 -0.12 -0.04 1.79 1.75 2ogiB1 LYS 50 HG2 -0.26 -0.00 0.01 -0.04 1.46 1.16 2ogiB1 LYS 50 HG3 0.05 -0.01 0.01 -0.04 1.46 1.47 2ogiB1 LYS 50 HD2 0.08 0.05 0.01 -0.04 1.69 1.78 2ogiB1 LYS 50 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 2ogiB1 LYS 50 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.99 2ogiB1 LYS 50 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.90 2ogiB1 ALA 51 H 0.16 0.45 -0.21 -0.55 8.40 8.26 2ogiB1 ALA 51 HA 0.02 0.05 0.33 -0.75 4.34 3.99 2ogiB1 ALA 51 HB3 0.12 0.02 -0.08 -0.04 1.41 1.43 2ogiB1 GLY 52 H 0.11 0.54 -0.18 -0.55 8.43 8.35 2ogiB1 GLY 52 HA2 0.06 0.07 0.41 -0.51 4.01 4.04 2ogiB1 GLY 52 HA3 0.20 0.05 0.30 -0.51 4.01 4.05 2ogiB1 LEU 53 H -0.09 0.55 -0.22 -0.55 8.37 8.06 2ogiB1 LEU 53 HA -0.60 0.02 0.48 -0.75 4.35 3.49 2ogiB1 LEU 53 HB2 -0.67 -0.00 0.10 -0.04 1.64 1.02 2ogiB1 LEU 53 HB3 -0.34 0.04 0.12 -0.04 1.64 1.42 2ogiB1 LEU 53 HG -0.28 0.03 -0.22 -0.04 1.64 1.13 2ogiB1 LEU 53 HD13 -0.50 -0.02 -0.00 -0.04 0.93 0.37 2ogiB1 LEU 53 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 2ogiB1 ALA 54 H -0.13 0.58 -0.10 -0.55 8.40 8.21 2ogiB1 ALA 54 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2ogiB1 ALA 54 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 2ogiB1 ALA 55 H -0.06 0.53 -0.26 -0.55 8.40 8.06 2ogiB1 ALA 55 HA -0.07 0.06 0.47 -0.75 4.34 4.04 2ogiB1 ALA 55 HB3 -0.06 -0.02 -0.14 -0.04 1.41 1.15 2ogiB1 LEU 56 H -0.05 0.46 -0.19 -0.55 8.37 8.04 2ogiB1 LEU 56 HA 0.02 0.06 0.38 -0.75 4.35 4.06 2ogiB1 LEU 56 HB2 0.00 0.01 0.11 -0.04 1.64 1.73 2ogiB1 LEU 56 HB3 -0.10 0.05 0.11 -0.04 1.64 1.66 2ogiB1 LEU 56 HG 0.08 0.04 -0.18 -0.04 1.64 1.53 2ogiB1 LEU 56 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2ogiB1 LEU 56 HD23 0.11 -0.04 -0.10 -0.04 0.89 0.82 2ogiB1 LEU 57 H -0.02 0.42 -0.34 -0.55 8.37 7.88 2ogiB1 LEU 57 HA 0.09 0.13 0.63 -0.75 4.35 4.44 2ogiB1 LEU 57 HB2 -0.06 0.09 0.03 -0.04 1.64 1.65 2ogiB1 LEU 57 HB3 -0.07 -0.06 0.06 -0.04 1.64 1.54 2ogiB1 LEU 57 HG -0.10 0.04 -0.05 -0.04 1.64 1.49 2ogiB1 LEU 57 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.62 2ogiB1 LEU 57 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 2ogiB1 HIS 58 H 0.14 0.35 -0.36 -0.55 8.41 7.99 2ogiB1 HIS 58 HA -0.13 0.00 0.06 -0.75 4.63 3.81 2ogiB1 HIS 58 HB2 -0.53 -0.03 0.06 -0.04 3.26 2.72 2ogiB1 HIS 58 HB3 -0.18 0.14 0.11 -0.04 3.20 3.23 2ogiB1 HIS 58 HD2 -0.57 -0.02 -0.17 -0.04 6.97 6.16 2ogiB1 HIS 58 HE1 -0.23 -0.05 -0.02 -0.04 7.75 7.40 2ogiB1 ASP 59 H -0.59 0.18 -0.28 -0.55 8.40 7.16 2ogiB1 ASP 59 HA 0.05 0.18 0.77 -0.75 4.63 4.88 2ogiB1 ASP 59 HB2 -0.41 0.05 0.01 -0.04 2.71 2.32 2ogiB1 ASP 59 HB3 -0.05 -0.05 0.14 -0.04 2.70 2.69 2ogiB1 TYR 60 H 0.11 0.58 -0.37 -0.55 8.29 8.05 2ogiB1 TYR 60 HA 0.01 0.08 0.32 -0.75 4.56 4.22 2ogiB1 TYR 60 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 2ogiB1 TYR 60 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 2ogiB1 TYR 60 HD2 0.02 -0.02 -0.16 -0.04 7.15 6.95 2ogiB1 TYR 60 HE2 0.01 -0.03 -0.17 -0.04 6.85 6.62 2ogiB1 ALA 61 H 0.25 0.18 -0.41 -0.55 8.40 7.87 2ogiB1 ALA 61 HA 0.11 0.15 0.64 -0.75 4.34 4.49 2ogiB1 ALA 61 HB3 0.30 0.06 0.09 -0.04 1.41 1.82 2ogiB1 LYS 62 H 0.12 0.68 -0.28 -0.55 8.42 8.39 2ogiB1 LYS 62 HA -0.01 -0.02 0.32 -0.75 4.32 3.86 2ogiB1 LYS 62 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 2ogiB1 LYS 62 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 2ogiB1 LYS 62 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.31 2ogiB1 LYS 62 HG3 -0.08 -0.01 -0.16 -0.04 1.46 1.16 2ogiB1 LYS 62 HD2 -0.59 -0.03 0.06 -0.04 1.69 1.09 2ogiB1 LYS 62 HD3 -0.44 0.02 0.01 -0.04 1.68 1.23 2ogiB1 LYS 62 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 2ogiB1 LYS 62 HE3 -0.16 -0.04 -0.02 -0.04 2.99 2.74 2ogiB1 GLU 63 H 0.04 0.17 -0.32 -0.55 8.60 7.95 2ogiB1 GLU 63 HA 0.07 0.18 0.75 -0.75 4.29 4.53 2ogiB1 GLU 63 HB2 0.00 0.08 -0.02 -0.04 2.09 2.11 2ogiB1 GLU 63 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2ogiB1 GLU 63 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.17 2ogiB1 GLU 63 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.10 2ogiB1 LEU 64 H 0.10 0.37 -0.30 -0.55 8.37 7.99 2ogiB1 LEU 64 HA -0.07 0.05 0.61 -0.75 4.35 4.19 2ogiB1 LEU 64 HB2 -0.75 0.05 -0.03 -0.04 1.64 0.87 2ogiB1 LEU 64 HB3 -0.45 -0.11 0.04 -0.04 1.64 1.08 2ogiB1 LEU 64 HG -0.11 0.07 0.08 -0.04 1.64 1.63 2ogiB1 LEU 64 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.28 2ogiB1 LEU 64 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 2ogiB1 SER 65 H -0.05 0.08 0.17 -0.55 8.46 8.11 2ogiB1 SER 65 HA 0.10 0.18 0.51 -0.75 4.49 4.53 2ogiB1 SER 65 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 2ogiB1 SER 65 HB3 0.02 0.16 0.16 -0.04 3.93 4.22 2ogiB1 ASP 66 H 0.20 0.21 0.18 -0.55 8.40 8.44 2ogiB1 ASP 66 HA 0.60 0.12 0.41 -0.75 4.63 5.01 2ogiB1 ASP 66 HB2 0.20 -0.04 0.16 -0.04 2.71 2.99 2ogiB1 ASP 66 HB3 0.36 0.08 0.02 -0.04 2.70 3.12 2ogiB1 ASP 67 H 0.09 0.09 -0.13 -0.55 8.40 7.91 2ogiB1 ASP 67 HA 0.02 0.10 0.43 -0.75 4.63 4.43 2ogiB1 ASP 67 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 2ogiB1 ASP 67 HB3 0.00 0.06 -0.05 -0.04 2.70 2.68 2ogiB1 GLU 68 H -0.03 0.08 -0.33 -0.55 8.60 7.78 2ogiB1 GLU 68 HA -0.07 0.07 0.40 -0.75 4.29 3.92 2ogiB1 GLU 68 HB2 -0.11 -0.11 0.12 -0.04 2.09 1.95 2ogiB1 GLU 68 HB3 -0.32 0.09 -0.00 -0.04 1.99 1.72 2ogiB1 GLU 68 HG2 -0.11 0.01 -0.01 -0.04 2.34 2.19 2ogiB1 GLU 68 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.27 2ogiB1 PHE 69 H -0.08 0.42 -0.28 -0.55 8.34 7.85 2ogiB1 PHE 69 HA -0.12 0.05 0.32 -0.75 4.62 4.12 2ogiB1 PHE 69 HB2 -0.44 0.13 0.07 -0.04 3.15 2.87 2ogiB1 PHE 69 HB3 -0.99 -0.03 -0.16 -0.04 3.06 1.84 2ogiB1 PHE 69 HD2 0.15 -0.02 -0.20 -0.04 7.28 7.17 2ogiB1 PHE 69 HE2 0.20 0.09 -0.22 -0.04 7.38 7.42 2ogiB1 PHE 69 HZ 0.23 0.27 -0.06 -0.04 7.32 7.73 2ogiB1 LEU 70 H -0.16 0.49 -0.10 -0.55 8.37 8.05 2ogiB1 LEU 70 HA -0.26 0.04 0.50 -0.75 4.35 3.88 2ogiB1 LEU 70 HB2 -0.06 0.04 0.12 -0.04 1.64 1.69 2ogiB1 LEU 70 HB3 -0.06 -0.02 -0.00 -0.04 1.64 1.52 2ogiB1 LEU 70 HG -0.27 0.11 0.04 -0.04 1.64 1.48 2ogiB1 LEU 70 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 2ogiB1 LEU 70 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2ogiB1 ARG 71 H -0.07 0.55 -0.12 -0.55 8.46 8.27 2ogiB1 ARG 71 HA -0.06 0.02 0.59 -0.75 4.34 4.14 2ogiB1 ARG 71 HB2 -0.05 0.17 0.16 -0.04 1.90 2.13 2ogiB1 ARG 71 HB3 -0.06 -0.02 -0.04 -0.04 1.80 1.64 2ogiB1 ARG 71 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.59 2ogiB1 ARG 71 HG3 -0.04 0.11 0.07 -0.04 1.67 1.77 2ogiB1 ARG 71 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2ogiB1 ARG 71 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2ogiB1 LEU 72 H -0.04 0.48 -0.21 -0.55 8.37 8.05 2ogiB1 LEU 72 HA 0.01 0.03 0.40 -0.75 4.35 4.04 2ogiB1 LEU 72 HB2 0.11 0.10 0.11 -0.04 1.64 1.92 2ogiB1 LEU 72 HB3 0.30 -0.02 -0.05 -0.04 1.64 1.84 2ogiB1 LEU 72 HG 0.02 0.13 0.02 -0.04 1.64 1.77 2ogiB1 LEU 72 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2ogiB1 LEU 72 HD23 0.27 -0.02 -0.09 -0.04 0.89 1.01 2ogiB1 ILE 73 H -0.06 0.45 -0.23 -0.55 8.25 7.87 2ogiB1 ILE 73 HA 0.03 0.05 0.38 -0.75 4.18 3.90 2ogiB1 ILE 73 HB -0.09 0.08 0.14 -0.04 1.89 1.97 2ogiB1 ILE 73 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 2ogiB1 ILE 73 HG13 -0.16 0.19 0.02 -0.04 1.21 1.22 2ogiB1 ILE 73 HG23 0.02 0.03 -0.16 -0.04 0.93 0.79 2ogiB1 ILE 73 HD13 -0.46 -0.04 -0.18 -0.04 0.88 0.16 2ogiB1 ASP 74 H -0.07 0.61 -0.10 -0.55 8.40 8.29 2ogiB1 ASP 74 HA -0.04 -0.05 0.36 -0.75 4.63 4.14 2ogiB1 ASP 74 HB2 -0.08 0.10 0.18 -0.04 2.71 2.87 2ogiB1 ASP 74 HB3 -0.06 -0.04 -0.02 -0.04 2.70 2.54 2ogiB1 LYS 75 H -0.16 0.58 -0.19 -0.55 8.42 8.09 2ogiB1 LYS 75 HA -0.24 -0.01 0.31 -0.75 4.32 3.64 2ogiB1 LYS 75 HB2 -0.27 -0.05 0.08 -0.04 1.87 1.58 2ogiB1 LYS 75 HB3 -0.44 0.04 0.11 -0.04 1.79 1.46 2ogiB1 LYS 75 HG2 -1.48 0.04 -0.23 -0.04 1.46 -0.25 2ogiB1 LYS 75 HG3 -0.45 -0.05 0.02 -0.04 1.46 0.94 2ogiB1 LYS 75 HD2 -0.25 -0.03 -0.05 -0.04 1.69 1.31 2ogiB1 LYS 75 HD3 -0.52 -0.00 -0.07 -0.04 1.68 1.04 2ogiB1 LYS 75 HE2 -0.22 0.02 -0.04 -0.04 2.99 2.71 2ogiB1 LYS 75 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.70 2ogiB1 TYR 76 H -0.19 0.39 -0.26 -0.55 8.29 7.68 2ogiB1 TYR 76 HA -0.22 0.19 1.00 -0.75 4.56 4.77 2ogiB1 TYR 76 HB2 -0.79 0.14 0.05 -0.04 3.06 2.42 2ogiB1 TYR 76 HB3 -1.15 -0.07 -0.02 -0.04 2.98 1.70 2ogiB1 TYR 76 HD2 -0.18 0.02 0.01 -0.04 7.15 6.96 2ogiB1 TYR 76 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.68 2ogiB1 GLN 77 H -0.06 0.46 0.02 -0.55 8.47 8.34 2ogiB1 GLN 77 HA 0.01 0.12 0.61 -0.75 4.36 4.35 2ogiB1 GLN 77 HB2 0.05 0.05 -0.26 -0.04 2.15 1.95 2ogiB1 GLN 77 HB3 0.16 -0.09 0.11 -0.04 2.02 2.16 2ogiB1 GLN 77 HG2 0.09 0.03 -0.07 -0.04 2.40 2.41 2ogiB1 GLN 77 HG3 0.14 0.01 0.03 -0.04 2.39 2.54 2ogiB1 GLN 77 HE21 0.15 -0.04 -0.03 -0.04 6.97 7.01 2ogiB1 GLN 77 HE22 0.30 0.05 -0.02 -0.04 7.69 7.98 2ogiB1 PRO 78 HA 0.01 -0.05 0.22 -0.51 4.44 4.11 2ogiB1 PRO 78 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 2ogiB1 PRO 78 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 2ogiB1 PRO 78 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 2ogiB1 PRO 78 HG3 -0.03 0.33 0.13 -0.04 2.03 2.41 2ogiB1 PRO 78 HD2 -0.00 0.04 0.00 -0.04 3.68 3.68 2ogiB1 PRO 78 HD3 -0.04 0.16 -0.23 -0.04 3.65 3.50 2ogiB1 ASP 79 H 0.05 0.16 0.08 -0.55 8.40 8.15 2ogiB1 ASP 79 HA 0.07 0.15 0.55 -0.75 4.63 4.65 2ogiB1 ASP 79 HB2 0.09 0.23 -0.03 -0.04 2.71 2.96 2ogiB1 ASP 79 HB3 0.12 -0.02 0.15 -0.04 2.70 2.92 2ogiB1 PRO 80 HA 0.09 0.11 0.34 -0.51 4.44 4.46 2ogiB1 PRO 80 HB2 0.06 0.04 -0.02 -0.04 2.28 2.33 2ogiB1 PRO 80 HB3 0.05 0.06 0.07 -0.04 2.02 2.17 2ogiB1 PRO 80 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 2ogiB1 PRO 80 HG3 0.04 0.07 0.03 -0.04 2.03 2.14 2ogiB1 PRO 80 HD2 0.07 0.05 0.17 -0.04 3.68 3.93 2ogiB1 PRO 80 HD3 0.05 0.22 0.10 -0.04 3.65 3.99 2ogiB1 ASP 81 H 0.13 0.11 -0.18 -0.55 8.40 7.91 2ogiB1 ASP 81 HA 0.16 0.13 0.42 -0.75 4.63 4.59 2ogiB1 ASP 81 HB2 0.18 -0.04 0.09 -0.04 2.71 2.90 2ogiB1 ASP 81 HB3 0.27 0.04 -0.00 -0.04 2.70 2.96 2ogiB1 LEU 82 H 0.24 0.07 -0.14 -0.55 8.37 8.00 2ogiB1 LEU 82 HA 0.49 -0.00 0.35 -0.75 4.35 4.43 2ogiB1 LEU 82 HB2 0.21 -0.03 0.10 -0.04 1.64 1.88 2ogiB1 LEU 82 HB3 0.22 0.16 0.07 -0.04 1.64 2.04 2ogiB1 LEU 82 HG 0.35 -0.00 -0.16 -0.04 1.64 1.79 2ogiB1 LEU 82 HD13 0.21 -0.02 -0.00 -0.04 0.93 1.08 2ogiB1 LEU 82 HD23 0.15 0.03 -0.05 -0.04 0.89 0.98 2ogiB1 LYS 83 H 0.25 0.32 -0.41 -0.55 8.42 8.03 2ogiB1 LYS 83 HA 0.48 -0.01 0.36 -0.75 4.32 4.39 2ogiB1 LYS 83 HB2 0.16 0.24 0.10 -0.04 1.87 2.32 2ogiB1 LYS 83 HB3 0.17 -0.03 0.02 -0.04 1.79 1.91 2ogiB1 LYS 83 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 2ogiB1 LYS 83 HG3 0.09 0.05 0.02 -0.04 1.46 1.57 2ogiB1 LYS 83 HD2 0.06 -0.04 -0.06 -0.04 1.69 1.61 2ogiB1 LYS 83 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 2ogiB1 LYS 83 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2ogiB1 LYS 83 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2ogiB1 LYS 84 H 0.28 0.68 -0.33 -0.55 8.42 8.49 2ogiB1 LYS 84 HA 0.05 0.04 0.58 -0.75 4.32 4.23 2ogiB1 LYS 84 HB2 -0.15 0.01 0.06 -0.04 1.87 1.75 2ogiB1 LYS 84 HB3 -0.18 -0.08 0.15 -0.04 1.79 1.64 2ogiB1 LYS 84 HG2 0.10 0.16 0.15 -0.04 1.46 1.82 2ogiB1 LYS 84 HG3 0.06 -0.14 0.13 -0.04 1.46 1.47 2ogiB1 LYS 84 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 2ogiB1 LYS 84 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2ogiB1 LYS 84 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2ogiB1 LYS 84 HE3 0.05 0.00 -0.10 -0.04 2.99 2.90 2ogiB1 TRP 85 H 0.46 0.47 -0.24 -0.55 7.97 8.11 2ogiB1 TRP 85 HA -0.17 0.12 0.69 -0.75 4.62 4.51 2ogiB1 TRP 85 HB2 -0.18 0.16 0.18 -0.04 3.23 3.35 2ogiB1 TRP 85 HB3 -0.35 -0.25 0.22 -0.04 3.23 2.82 2ogiB1 TRP 85 HD1 0.17 0.14 -0.08 -0.04 7.22 7.40 2ogiB1 TRP 85 HE1 0.13 -0.04 -0.12 -0.04 10.20 10.13 2ogiB1 TRP 85 HE3 -0.10 -0.04 -0.02 -0.04 7.59 7.40 2ogiB1 TRP 85 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.39 2ogiB1 TRP 85 HZ3 0.03 0.07 -0.31 -0.04 7.13 6.88 2ogiB1 TRP 85 HH2 0.06 0.06 -0.46 -0.04 7.19 6.81 2ogiB1 GLY 86 H -0.54 0.06 0.18 -0.55 8.43 7.58 2ogiB1 GLY 86 HA2 -2.07 0.25 0.59 -0.51 4.01 2.27 2ogiB1 GLY 86 HA3 -0.63 0.04 0.37 -0.51 4.01 3.28 2ogiB1 ASN 87 H -0.34 0.23 0.16 -0.55 8.53 8.04 2ogiB1 ASN 87 HA -0.10 0.05 0.29 -0.75 4.76 4.25 2ogiB1 ASN 87 HB2 0.08 0.01 0.15 -0.04 2.88 3.09 2ogiB1 ASN 87 HB3 -0.04 -0.02 0.13 -0.04 2.79 2.82 2ogiB1 ASN 87 HD21 0.24 0.59 0.14 -0.04 7.03 7.96 2ogiB1 ASN 87 HD22 0.36 -0.08 0.02 -0.04 7.74 8.01 2ogiB1 ASN 88 H -0.14 0.09 -0.14 -0.55 8.53 7.80 2ogiB1 ASN 88 HA 0.10 0.12 0.34 -0.75 4.76 4.57 2ogiB1 ASN 88 HB2 -0.07 -0.08 0.07 -0.04 2.88 2.76 2ogiB1 ASN 88 HB3 -0.04 0.07 -0.02 -0.04 2.79 2.77 2ogiB1 ASN 88 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 2ogiB1 ASN 88 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 2ogiB1 ILE 89 H -0.29 0.10 -0.16 -0.55 8.25 7.35 2ogiB1 ILE 89 HA -0.40 0.10 0.51 -0.75 4.18 3.64 2ogiB1 ILE 89 HB -0.44 0.03 0.17 -0.04 1.89 1.60 2ogiB1 ILE 89 HG12 -0.21 -0.05 0.04 -0.04 1.49 1.23 2ogiB1 ILE 89 HG13 -1.03 0.01 0.03 -0.04 1.21 0.19 2ogiB1 ILE 89 HG23 -0.80 -0.00 -0.05 -0.04 0.93 0.04 2ogiB1 ILE 89 HD13 -0.64 0.01 -0.07 -0.04 0.88 0.13 2ogiB1 TRP 90 H -0.31 0.56 0.01 -0.55 7.97 7.68 2ogiB1 TRP 90 HA -0.24 -0.00 0.22 -0.75 4.62 3.84 2ogiB1 TRP 90 HB2 -0.86 0.02 -0.08 -0.04 3.23 2.27 2ogiB1 TRP 90 HB3 -1.19 -0.04 -0.14 -0.04 3.23 1.82 2ogiB1 TRP 90 HD1 -0.09 -0.06 -0.15 -0.04 7.22 6.88 2ogiB1 TRP 90 HE1 0.12 0.41 -0.17 -0.04 10.20 10.51 2ogiB1 TRP 90 HE3 -0.30 0.02 -0.20 -0.04 7.59 7.06 2ogiB1 TRP 90 HZ2 0.09 0.21 -0.11 -0.04 7.44 7.60 2ogiB1 TRP 90 HZ3 0.13 -0.11 0.02 -0.04 7.13 7.13 2ogiB1 TRP 90 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2ogiB1 HIS 91 H 0.06 0.61 -0.23 -0.55 8.41 8.31 2ogiB1 HIS 91 HA 0.28 0.01 0.03 -0.75 4.63 4.20 2ogiB1 HIS 91 HB2 0.28 -0.04 -0.31 -0.04 3.26 3.15 2ogiB1 HIS 91 HB3 0.11 0.08 0.05 -0.04 3.20 3.40 2ogiB1 HIS 91 HD2 0.19 -0.07 -0.12 -0.04 6.97 6.93 2ogiB1 HIS 91 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.74 2ogiB1 GLY 92 H -0.46 0.16 -0.26 -0.55 8.43 7.32 2ogiB1 GLY 92 HA2 0.06 0.18 0.66 -0.51 4.01 4.40 2ogiB1 GLY 92 HA3 -0.24 0.06 0.34 -0.51 4.01 3.66 2ogiB1 LEU 93 H -0.15 0.28 0.11 -0.55 8.37 8.06 2ogiB1 LEU 93 HA -0.10 0.07 0.26 -0.75 4.35 3.82 2ogiB1 LEU 93 HB2 -0.05 0.01 0.11 -0.04 1.64 1.66 2ogiB1 LEU 93 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2ogiB1 LEU 93 HG -0.18 0.09 0.20 -0.04 1.64 1.71 2ogiB1 LEU 93 HD13 -0.23 -0.03 0.04 -0.04 0.93 0.66 2ogiB1 LEU 93 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 2ogiB1 VAL 94 H 0.04 0.55 0.02 -0.55 8.24 8.30 2ogiB1 VAL 94 HA 0.04 0.14 0.77 -0.75 4.13 4.33 2ogiB1 VAL 94 HB 0.20 0.03 0.01 -0.04 2.12 2.32 2ogiB1 VAL 94 HG13 0.30 0.02 -0.09 -0.04 0.97 1.16 2ogiB1 VAL 94 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 2ogiB1 GLY 95 H 0.18 0.39 -0.33 -0.55 8.43 8.13 2ogiB1 GLY 95 HA2 0.29 -0.10 0.34 -0.51 4.01 4.03 2ogiB1 GLY 95 HA3 0.23 0.51 0.34 -0.51 4.01 4.58 2ogiB1 ILE 96 H -0.14 0.42 -0.44 -0.55 8.25 7.55 2ogiB1 ILE 96 HA -0.10 0.01 0.33 -0.75 4.18 3.67 2ogiB1 ILE 96 HB -0.20 -0.07 -0.02 -0.04 1.89 1.56 2ogiB1 ILE 96 HG12 -0.34 0.22 -0.06 -0.04 1.49 1.26 2ogiB1 ILE 96 HG13 -0.90 -0.05 -0.15 -0.04 1.21 0.08 2ogiB1 ILE 96 HG23 -0.09 0.05 0.01 -0.04 0.93 0.85 2ogiB1 ILE 96 HD13 -0.29 -0.02 -0.07 -0.04 0.88 0.46 2ogiB1 TYR 97 H -0.33 0.47 -0.34 -0.55 8.29 7.54 2ogiB1 TYR 97 HA -0.24 0.08 0.52 -0.75 4.56 4.16 2ogiB1 TYR 97 HB2 0.01 0.04 0.06 -0.04 3.06 3.13 2ogiB1 TYR 97 HB3 -0.63 -0.01 0.02 -0.04 2.98 2.32 2ogiB1 TYR 97 HD2 -0.11 -0.01 -0.02 -0.04 7.15 6.98 2ogiB1 TYR 97 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.74 2ogiB1 LYS 98 H 0.10 0.27 -0.13 -0.55 8.42 8.11 2ogiB1 LYS 98 HA 0.09 0.02 0.37 -0.75 4.32 4.05 2ogiB1 LYS 98 HB2 0.09 -0.05 0.07 -0.04 1.87 1.93 2ogiB1 LYS 98 HB3 0.14 0.20 0.13 -0.04 1.79 2.22 2ogiB1 LYS 98 HG2 0.14 -0.02 -0.07 -0.04 1.46 1.46 2ogiB1 LYS 98 HG3 0.33 0.02 -0.27 -0.04 1.46 1.50 2ogiB1 LYS 98 HD2 0.11 -0.02 0.05 -0.04 1.69 1.79 2ogiB1 LYS 98 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2ogiB1 LYS 98 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2ogiB1 LYS 98 HE3 0.15 0.03 -0.06 -0.04 2.99 3.08 2ogiB1 ILE 99 H -0.04 0.51 -0.15 -0.55 8.25 8.02 2ogiB1 ILE 99 HA -0.54 -0.00 0.34 -0.75 4.18 3.23 2ogiB1 ILE 99 HB -0.15 0.11 0.11 -0.04 1.89 1.92 2ogiB1 ILE 99 HG12 -0.66 -0.04 -0.00 -0.04 1.49 0.74 2ogiB1 ILE 99 HG13 -0.11 0.04 -0.02 -0.04 1.21 1.08 2ogiB1 ILE 99 HG23 -0.27 -0.02 -0.16 -0.04 0.93 0.45 2ogiB1 ILE 99 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 2ogiB1 GLN 100 H -0.09 0.49 -0.21 -0.55 8.47 8.11 2ogiB1 GLN 100 HA -0.07 0.07 0.52 -0.75 4.36 4.13 2ogiB1 GLN 100 HB2 -0.07 0.05 0.14 -0.04 2.15 2.22 2ogiB1 GLN 100 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 2ogiB1 GLN 100 HG2 -0.05 0.09 0.05 -0.04 2.40 2.44 2ogiB1 GLN 100 HG3 -0.08 0.10 0.09 -0.04 2.39 2.46 2ogiB1 GLN 100 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2ogiB1 GLN 100 HE22 -0.02 0.08 0.04 -0.04 7.69 7.75 2ogiB1 GLU 101 H -0.02 0.46 -0.19 -0.55 8.60 8.31 2ogiB1 GLU 101 HA 0.02 0.01 0.53 -0.75 4.29 4.10 2ogiB1 GLU 101 HB2 0.06 0.11 0.20 -0.04 2.09 2.42 2ogiB1 GLU 101 HB3 0.07 -0.09 -0.01 -0.04 1.99 1.92 2ogiB1 GLU 101 HG2 0.13 -0.05 0.03 -0.04 2.34 2.41 2ogiB1 GLU 101 HG3 0.06 0.17 0.02 -0.04 2.34 2.55 2ogiB1 ASP 102 H -0.02 0.42 -0.15 -0.55 8.40 8.10 2ogiB1 ASP 102 HA 0.05 0.03 0.40 -0.75 4.63 4.36 2ogiB1 ASP 102 HB2 -0.00 0.07 0.06 -0.04 2.71 2.80 2ogiB1 ASP 102 HB3 0.14 -0.10 -0.01 -0.04 2.70 2.70 2ogiB1 LEU 103 H -0.06 0.55 -0.01 -0.55 8.37 8.30 2ogiB1 LEU 103 HA -0.01 0.14 0.96 -0.75 4.35 4.68 2ogiB1 LEU 103 HB2 -0.12 0.08 0.04 -0.04 1.64 1.61 2ogiB1 LEU 103 HB3 -0.04 -0.11 0.08 -0.04 1.64 1.53 2ogiB1 LEU 103 HG -0.14 -0.02 -0.32 -0.04 1.64 1.13 2ogiB1 LEU 103 HD13 -0.19 -0.03 -0.06 -0.04 0.93 0.61 2ogiB1 LEU 103 HD23 0.02 0.02 -0.03 -0.04 0.89 0.87 2ogiB1 ALA 104 H 0.00 0.27 0.15 -0.55 8.40 8.28 2ogiB1 ALA 104 HA 0.00 0.21 0.54 -0.75 4.34 4.34 2ogiB1 ALA 104 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2ogiB1 ILE 105 H -0.03 0.34 -0.57 -0.55 8.25 7.45 2ogiB1 ILE 105 HA 0.03 0.33 0.76 -0.75 4.18 4.55 2ogiB1 ILE 105 HB -0.02 -0.03 -0.05 -0.04 1.89 1.75 2ogiB1 ILE 105 HG12 -0.02 -0.03 -0.21 -0.04 1.49 1.19 2ogiB1 ILE 105 HG13 0.04 -0.00 0.12 -0.04 1.21 1.32 2ogiB1 ILE 105 HG23 -0.08 0.03 -0.13 -0.04 0.93 0.71 2ogiB1 ILE 105 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 2ogiB1 LYS 106 H 0.05 0.08 0.27 -0.55 8.42 8.27 2ogiB1 LYS 106 HA 0.00 0.27 0.84 -0.75 4.32 4.68 2ogiB1 LYS 106 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 2ogiB1 LYS 106 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 2ogiB1 ASP 107 H 0.06 0.07 0.13 -0.55 8.40 8.12 2ogiB1 ASP 107 HA 0.07 0.07 0.36 -0.75 4.63 4.38 2ogiB1 ASP 107 HB2 0.20 0.12 0.17 -0.04 2.71 3.17 2ogiB1 ASP 107 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.78 2ogiB1 GLN 108 H 0.03 0.17 0.26 -0.55 8.47 8.38 2ogiB1 GLN 108 HA -0.00 0.18 0.33 -0.75 4.36 4.12 2ogiB1 GLN 108 HB2 0.02 -0.03 0.16 -0.04 2.15 2.25 2ogiB1 GLN 108 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2ogiB1 GLN 108 HG2 0.01 0.13 0.09 -0.04 2.40 2.59 2ogiB1 GLN 108 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2ogiB1 ASP 109 H 0.02 0.07 -0.06 -0.55 8.40 7.88 2ogiB1 ASP 109 HA 0.01 0.14 0.47 -0.75 4.63 4.50 2ogiB1 ASP 109 HB2 0.03 -0.06 0.03 -0.04 2.71 2.68 2ogiB1 ASP 109 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.62 2ogiB1 ILE 110 H -0.04 0.06 -0.26 -0.55 8.25 7.47 2ogiB1 ILE 110 HA -0.07 0.06 0.41 -0.75 4.18 3.83 2ogiB1 ILE 110 HB -0.11 0.06 0.06 -0.04 1.89 1.85 2ogiB1 ILE 110 HG12 -0.17 0.10 0.01 -0.04 1.49 1.39 2ogiB1 ILE 110 HG13 -0.15 -0.13 -0.02 -0.04 1.21 0.87 2ogiB1 ILE 110 HG23 -0.13 0.02 -0.20 -0.04 0.93 0.58 2ogiB1 ILE 110 HD13 -0.58 -0.01 -0.00 -0.04 0.88 0.24 2ogiB1 LEU 111 H -0.04 0.48 -0.19 -0.55 8.37 8.07 2ogiB1 LEU 111 HA -0.06 0.06 0.28 -0.75 4.35 3.87 2ogiB1 LEU 111 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2ogiB1 LEU 111 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.50 2ogiB1 LEU 111 HG -0.05 -0.06 -0.11 -0.04 1.64 1.39 2ogiB1 LEU 111 HD13 -0.03 0.03 -0.30 -0.04 0.93 0.59 2ogiB1 LEU 111 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 2ogiB1 ALA 112 H -0.03 0.53 -0.20 -0.55 8.40 8.16 2ogiB1 ALA 112 HA -0.03 0.05 0.40 -0.75 4.34 4.00 2ogiB1 ALA 112 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2ogiB1 ALA 113 H -0.03 0.41 -0.34 -0.55 8.40 7.89 2ogiB1 ALA 113 HA -0.02 0.02 0.37 -0.75 4.34 3.95 2ogiB1 ALA 113 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 2ogiB1 ILE 114 H -0.01 0.47 -0.18 -0.55 8.25 7.98 2ogiB1 ILE 114 HA 0.07 0.05 0.61 -0.75 4.18 4.16 2ogiB1 ILE 114 HB -0.02 0.09 0.13 -0.04 1.89 2.05 2ogiB1 ILE 114 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.42 2ogiB1 ILE 114 HG13 -0.03 -0.02 0.01 -0.04 1.21 1.13 2ogiB1 ILE 114 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 2ogiB1 ILE 114 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.59 2ogiB1 ALA 115 H -0.01 0.55 -0.13 -0.55 8.40 8.26 2ogiB1 ALA 115 HA -0.03 0.17 0.01 -0.75 4.34 3.74 2ogiB1 ALA 115 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 2ogiB1 LYS 116 H -0.00 0.37 -0.40 -0.55 8.42 7.83 2ogiB1 LYS 116 HA -0.08 0.13 0.88 -0.75 4.32 4.49 2ogiB1 LYS 116 HB2 -0.05 0.04 -0.02 -0.04 1.87 1.80 2ogiB1 LYS 116 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.65 2ogiB1 LYS 116 HG2 -0.02 0.23 -0.01 -0.04 1.46 1.61 2ogiB1 LYS 116 HG3 -0.04 0.00 -0.25 -0.04 1.46 1.14 2ogiB1 LYS 116 HD2 -0.08 -0.03 -0.19 -0.04 1.69 1.36 2ogiB1 LYS 116 HD3 -0.07 -0.09 -0.38 -0.04 1.68 1.10 2ogiB1 LYS 116 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.80 2ogiB1 LYS 116 HE3 -0.03 0.04 -0.20 -0.04 2.99 2.75 2ogiB1 HIS 117 H 0.11 0.51 -0.37 -0.55 8.41 8.11 2ogiB1 HIS 117 HA 0.10 0.03 0.14 -0.75 4.63 4.15 2ogiB1 HIS 117 HB2 0.04 -0.05 -0.01 -0.04 3.26 3.20 2ogiB1 HIS 117 HB3 0.04 0.16 0.20 -0.04 3.20 3.55 2ogiB1 HIS 117 HD2 0.18 -0.01 -0.23 -0.04 6.97 6.86 2ogiB1 HIS 117 HE1 -0.23 -0.04 -0.08 -0.04 7.75 7.36 2ogiB1 THR 118 H -0.50 0.05 -0.34 -0.55 8.28 6.95 2ogiB1 THR 118 HA -0.14 0.16 0.56 -0.75 4.39 4.22 2ogiB1 THR 118 HB -0.34 -0.05 0.09 -0.04 4.32 3.98 2ogiB1 THR 118 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.06 2ogiB1 VAL 119 H -0.10 0.08 -0.07 -0.55 8.24 7.60 2ogiB1 VAL 119 HA 0.02 0.16 0.56 -0.75 4.13 4.11 2ogiB1 VAL 119 HB 0.04 -0.11 -0.12 -0.04 2.12 1.88 2ogiB1 VAL 119 HG13 -0.23 -0.02 -0.05 -0.04 0.97 0.62 2ogiB1 VAL 119 HG23 -0.08 0.06 0.01 -0.04 0.95 0.90 2ogiB1 GLY 120 H -0.01 0.51 0.00 -0.55 8.43 8.39 2ogiB1 GLY 120 HA2 -0.26 0.05 0.27 -0.51 4.01 3.55 2ogiB1 GLY 120 HA3 -0.35 0.08 0.46 -0.51 4.01 3.69 2ogiB1 SER 121 H -0.15 0.29 0.15 -0.55 8.46 8.20 2ogiB1 SER 121 HA -0.02 0.13 0.29 -0.75 4.49 4.14 2ogiB1 SER 121 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 2ogiB1 SER 121 HB3 -0.03 0.13 -0.02 -0.04 3.93 3.97 2ogiB1 ALA 122 H 0.01 0.12 0.05 -0.55 8.40 8.04 2ogiB1 ALA 122 HA 0.09 0.22 0.58 -0.75 4.34 4.47 2ogiB1 ALA 122 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2ogiB1 GLN 123 H 0.03 0.05 -0.25 -0.55 8.47 7.75 2ogiB1 GLN 123 HA 0.04 0.38 0.91 -0.75 4.36 4.93 2ogiB1 GLN 123 HB2 0.00 -0.06 -0.02 -0.04 2.15 2.04 2ogiB1 GLN 123 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2ogiB1 GLN 123 HG2 -0.03 0.18 -0.08 -0.04 2.40 2.43 2ogiB1 GLN 123 HG3 -0.02 -0.08 -0.28 -0.04 2.39 1.97 2ogiB1 SER 125 HA -0.02 0.05 0.09 -0.75 4.49 3.86 2ogiB1 SER 125 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 2ogiB1 SER 125 HB3 -0.01 0.13 0.18 -0.04 3.93 4.19 2ogiB1 THR 126 H -0.05 0.16 0.09 -0.55 8.28 7.93 2ogiB1 THR 126 HA -0.15 0.14 0.57 -0.75 4.39 4.19 2ogiB1 THR 126 HB -0.14 -0.07 0.10 -0.04 4.32 4.16 2ogiB1 THR 126 HG23 -0.14 0.03 -0.09 -0.04 1.22 0.99 2ogiB1 LEU 127 H -0.32 0.09 -0.13 -0.55 8.37 7.46 2ogiB1 LEU 127 HA -0.55 0.07 0.28 -0.75 4.35 3.39 2ogiB1 LEU 127 HB2 -0.29 -0.04 -0.00 -0.04 1.64 1.26 2ogiB1 LEU 127 HB3 -0.12 0.03 -0.04 -0.04 1.64 1.46 2ogiB1 LEU 127 HG -0.10 0.08 -0.29 -0.04 1.64 1.29 2ogiB1 LEU 127 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.68 2ogiB1 LEU 127 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 2ogiB1 ASP 128 H -0.13 0.07 -0.38 -0.55 8.40 7.41 2ogiB1 ASP 128 HA -0.06 0.03 0.31 -0.75 4.63 4.15 2ogiB1 ASP 128 HB2 -0.11 0.34 0.09 -0.04 2.71 2.99 2ogiB1 ASP 128 HB3 -0.11 -0.01 -0.11 -0.04 2.70 2.42 2ogiB1 LYS 129 H -0.15 0.48 -0.27 -0.55 8.42 7.93 2ogiB1 LYS 129 HA -0.13 0.06 0.35 -0.75 4.32 3.85 2ogiB1 LYS 129 HB2 -0.18 0.05 0.09 -0.04 1.87 1.80 2ogiB1 LYS 129 HB3 -0.18 -0.03 -0.06 -0.04 1.79 1.47 2ogiB1 LYS 129 HG2 -0.34 -0.02 -0.03 -0.04 1.46 1.03 2ogiB1 LYS 129 HG3 -0.17 0.25 0.03 -0.04 1.46 1.53 2ogiB1 LYS 129 HD2 -0.18 -0.06 -0.09 -0.04 1.69 1.32 2ogiB1 LYS 129 HD3 -0.23 -0.03 -0.11 -0.04 1.68 1.27 2ogiB1 LYS 129 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 2ogiB1 LYS 129 HE3 -0.05 0.01 -0.23 -0.04 2.99 2.67 2ogiB1 ILE 130 H -0.15 0.51 -0.12 -0.55 8.25 7.95 2ogiB1 ILE 130 HA -0.04 0.04 0.50 -0.75 4.18 3.92 2ogiB1 ILE 130 HB -0.16 0.03 0.11 -0.04 1.89 1.83 2ogiB1 ILE 130 HG12 0.01 0.00 -0.10 -0.04 1.49 1.37 2ogiB1 ILE 130 HG13 -0.14 0.12 -0.00 -0.04 1.21 1.15 2ogiB1 ILE 130 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2ogiB1 ILE 130 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.51 2ogiB1 VAL 131 H -0.07 0.55 -0.18 -0.55 8.24 8.00 2ogiB1 VAL 131 HA -0.09 -0.02 0.37 -0.75 4.13 3.64 2ogiB1 VAL 131 HB -0.02 0.16 0.04 -0.04 2.12 2.26 2ogiB1 VAL 131 HG13 -0.12 0.00 -0.19 -0.04 0.97 0.63 2ogiB1 VAL 131 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74 2ogiB1 TYR 132 H 0.09 0.47 -0.16 -0.55 8.29 8.13 2ogiB1 TYR 132 HA -0.01 0.14 0.44 -0.75 4.56 4.37 2ogiB1 TYR 132 HB2 -0.08 0.06 0.10 -0.04 3.06 3.10 2ogiB1 TYR 132 HB3 -0.12 -0.01 0.15 -0.04 2.98 2.96 2ogiB1 TYR 132 HD2 -0.11 0.08 -0.12 -0.04 7.15 6.96 2ogiB1 TYR 132 HE2 -0.14 0.06 -0.20 -0.04 6.85 6.53 2ogiB1 VAL 133 H 0.06 0.56 -0.22 -0.55 8.24 8.09 2ogiB1 VAL 133 HA -0.01 0.09 0.54 -0.75 4.13 4.00 2ogiB1 VAL 133 HB 0.02 0.07 0.13 -0.04 2.12 2.31 2ogiB1 VAL 133 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2ogiB1 VAL 133 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 2ogiB1 ALA 134 H -0.01 0.62 -0.05 -0.55 8.40 8.42 2ogiB1 ALA 134 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2ogiB1 ALA 134 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 2ogiB1 ASP 135 H -0.08 0.57 -0.32 -0.55 8.40 8.03 2ogiB1 ASP 135 HA -0.03 -0.05 0.42 -0.75 4.63 4.22 2ogiB1 ASP 135 HB2 -0.14 0.12 0.10 -0.04 2.71 2.75 2ogiB1 ASP 135 HB3 -0.03 0.21 0.05 -0.04 2.70 2.89 2ogiB1 TYR 136 H 0.12 0.37 -0.44 -0.55 8.29 7.80 2ogiB1 TYR 136 HA 0.06 0.05 0.35 -0.75 4.56 4.27 2ogiB1 TYR 136 HB2 -0.14 0.11 0.10 -0.04 3.06 3.10 2ogiB1 TYR 136 HB3 0.01 0.09 0.11 -0.04 2.98 3.15 2ogiB1 TYR 136 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 2ogiB1 TYR 136 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.69 2ogiB1 ILE 137 H 0.10 0.25 -0.13 -0.55 8.25 7.92 2ogiB1 ILE 137 HA -0.04 0.16 0.62 -0.75 4.18 4.17 2ogiB1 ILE 137 HB 0.01 -0.07 0.02 -0.04 1.89 1.81 2ogiB1 ILE 137 HG12 0.06 0.20 -0.09 -0.04 1.49 1.61 2ogiB1 ILE 137 HG13 0.03 -0.03 -0.29 -0.04 1.21 0.88 2ogiB1 ILE 137 HG23 0.13 0.02 -0.24 -0.04 0.93 0.80 2ogiB1 ILE 137 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 2ogiB1 GLU 138 H 0.04 0.32 -0.15 -0.55 8.60 8.26 2ogiB1 GLU 138 HA 0.02 -0.01 0.32 -0.75 4.29 3.87 2ogiB1 GLU 138 HB2 -0.05 -0.22 -0.24 -0.04 2.09 1.54 2ogiB1 GLU 138 HB3 -0.04 0.19 -0.09 -0.04 1.99 2.01 2ogiB1 GLU 138 HG2 -0.05 0.08 -0.03 -0.04 2.34 2.31 2ogiB1 GLU 138 HG3 0.10 0.08 -0.08 -0.04 2.34 2.41 2ogiB1 HIS 139 H 0.11 0.07 0.18 -0.55 8.41 8.23 2ogiB1 HIS 139 HA -0.03 0.18 0.12 -0.75 4.63 4.14 2ogiB1 HIS 139 HB2 -0.03 0.02 0.09 -0.04 3.26 3.31 2ogiB1 HIS 139 HB3 -0.02 -0.01 0.14 -0.04 3.20 3.26 2ogiB1 HIS 139 HD2 -0.03 -0.02 0.12 -0.04 6.97 7.00 2ogiB1 HIS 139 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 2ogiB1 ASN 140 H -0.52 -0.02 -0.29 -0.55 8.53 7.16 2ogiB1 ASN 140 HA -0.17 0.08 0.53 -0.75 4.76 4.44 2ogiB1 ASN 140 HB2 -0.13 0.01 -0.06 -0.04 2.88 2.67 2ogiB1 ASN 140 HB3 -0.09 -0.01 -0.01 -0.04 2.79 2.65 2ogiB1 ASN 140 HD21 -0.28 0.00 -0.03 -0.04 7.03 6.68 2ogiB1 ASN 140 HD22 -0.29 -0.01 -0.00 -0.04 7.74 7.40 2ogiB1 ARG 141 H -0.06 0.48 -0.23 -0.55 8.46 8.10 2ogiB1 ARG 141 HA 0.05 -0.03 0.38 -0.75 4.34 3.98 2ogiB1 ARG 141 HB2 -0.05 0.12 -0.05 -0.04 1.90 1.88 2ogiB1 ARG 141 HB3 0.20 -0.08 -0.05 -0.04 1.80 1.83 2ogiB1 ARG 141 HG2 0.09 -0.13 -0.08 -0.04 1.67 1.50 2ogiB1 ARG 141 HG3 0.13 0.11 -0.25 -0.04 1.67 1.62 2ogiB1 ARG 141 HD2 0.15 -0.05 -0.02 -0.04 3.22 3.26 2ogiB1 ARG 141 HD3 0.05 -0.11 -0.07 -0.04 3.22 3.05 2ogiB1 ASP 142 H 0.08 0.17 -0.00 -0.55 8.40 8.09 2ogiB1 ASP 142 HA -0.15 0.07 0.69 -0.75 4.63 4.49 2ogiB1 ASP 142 HB2 -0.03 0.15 -0.22 -0.04 2.71 2.57 2ogiB1 ASP 142 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 2ogiB1 PHE 143 H -0.46 0.26 0.12 -0.55 8.34 7.71 2ogiB1 PHE 143 HA -0.05 0.18 0.71 -0.75 4.62 4.70 2ogiB1 PHE 143 HB2 -0.10 0.07 0.13 -0.04 3.15 3.20 2ogiB1 PHE 143 HB3 -0.11 0.04 -0.11 -0.04 3.06 2.85 2ogiB1 PHE 143 HD2 -0.14 0.06 -0.20 -0.04 7.28 6.96 2ogiB1 PHE 143 HE2 -0.33 0.11 -0.07 -0.04 7.38 7.05 2ogiB1 PHE 143 HZ -1.63 0.08 -0.00 -0.04 7.32 5.73 2ogiB1 PRO 144 HA 0.01 -0.02 0.50 -0.51 4.44 4.43 2ogiB1 PRO 144 HB2 0.13 0.07 0.08 -0.04 2.28 2.51 2ogiB1 PRO 144 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 2ogiB1 PRO 144 HG2 0.09 0.08 0.09 -0.04 2.03 2.24 2ogiB1 PRO 144 HG3 0.06 0.03 0.07 -0.04 2.03 2.16 2ogiB1 PRO 144 HD2 0.18 0.15 0.19 -0.04 3.68 4.15 2ogiB1 PRO 144 HD3 0.13 0.15 0.23 -0.04 3.65 4.12 2ogiB1 GLY 145 H -0.01 0.11 0.24 -0.55 8.43 8.22 2ogiB1 GLY 145 HA2 0.04 -0.05 0.37 -0.51 4.01 3.86 2ogiB1 GLY 145 HA3 0.18 0.20 0.50 -0.51 4.01 4.37 2ogiB1 VAL 146 H -0.40 0.47 -0.23 -0.55 8.24 7.54 2ogiB1 VAL 146 HA -0.47 0.13 0.40 -0.75 4.13 3.43 2ogiB1 VAL 146 HB -1.78 0.02 0.04 -0.04 2.12 0.36 2ogiB1 VAL 146 HG13 -0.36 0.03 -0.03 -0.04 0.97 0.56 2ogiB1 VAL 146 HG23 -0.58 0.05 -0.02 -0.04 0.95 0.37 2ogiB1 GLU 147 H -0.16 0.05 -0.18 -0.55 8.60 7.77 2ogiB1 GLU 147 HA -0.10 0.14 0.46 -0.75 4.29 4.04 2ogiB1 GLU 147 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.98 2ogiB1 GLU 147 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.93 2ogiB1 GLU 147 HG2 -0.11 -0.01 0.01 -0.04 2.34 2.19 2ogiB1 GLU 147 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 2ogiB1 GLU 148 H -0.08 0.10 -0.30 -0.55 8.60 7.78 2ogiB1 GLU 148 HA -0.13 0.06 0.54 -0.75 4.29 4.00 2ogiB1 GLU 148 HB2 -0.09 0.18 0.17 -0.04 2.09 2.31 2ogiB1 GLU 148 HB3 -0.53 0.03 -0.05 -0.04 1.99 1.41 2ogiB1 GLU 148 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2ogiB1 GLU 148 HG3 -0.09 0.02 0.04 -0.04 2.34 2.27 2ogiB1 ALA 149 H -0.07 0.45 -0.09 -0.55 8.40 8.14 2ogiB1 ALA 149 HA -0.09 0.02 0.47 -0.75 4.34 3.99 2ogiB1 ALA 149 HB3 0.30 0.05 0.03 -0.04 1.41 1.75 2ogiB1 ARG 150 H -0.06 0.61 -0.10 -0.55 8.46 8.36 2ogiB1 ARG 150 HA 0.00 0.03 0.48 -0.75 4.34 4.09 2ogiB1 ARG 150 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 2ogiB1 ARG 150 HB3 -0.03 -0.04 -0.06 -0.04 1.80 1.63 2ogiB1 ARG 150 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.62 2ogiB1 ARG 150 HG3 -0.07 0.07 0.06 -0.04 1.67 1.69 2ogiB1 ARG 150 HD2 -0.10 -0.11 -0.16 -0.04 3.22 2.81 2ogiB1 ARG 150 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.02 2ogiB1 GLU 151 H -0.06 0.54 -0.20 -0.55 8.60 8.33 2ogiB1 GLU 151 HA -0.02 0.04 0.51 -0.75 4.29 4.07 2ogiB1 GLU 151 HB2 -0.07 0.07 0.18 -0.04 2.09 2.23 2ogiB1 GLU 151 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 2ogiB1 GLU 151 HG2 -0.05 0.16 0.08 -0.04 2.34 2.49 2ogiB1 GLU 151 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 2ogiB1 LEU 152 H -0.08 0.57 -0.13 -0.55 8.37 8.18 2ogiB1 LEU 152 HA -0.01 0.02 0.45 -0.75 4.35 4.06 2ogiB1 LEU 152 HB2 -0.07 0.12 0.14 -0.04 1.64 1.79 2ogiB1 LEU 152 HB3 -0.01 -0.09 -0.10 -0.04 1.64 1.39 2ogiB1 LEU 152 HG -0.16 0.09 0.04 -0.04 1.64 1.57 2ogiB1 LEU 152 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.59 2ogiB1 LEU 152 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2ogiB1 ALA 153 H 0.02 0.59 -0.27 -0.55 8.40 8.19 2ogiB1 ALA 153 HA 0.08 -0.06 0.28 -0.75 4.34 3.88 2ogiB1 ALA 153 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2ogiB1 LYS 154 H 0.03 0.38 -0.63 -0.55 8.42 7.65 2ogiB1 LYS 154 HA 0.02 0.06 0.57 -0.75 4.32 4.22 2ogiB1 LYS 154 HB2 0.00 0.23 0.12 -0.04 1.87 2.18 2ogiB1 LYS 154 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.75 2ogiB1 LYS 154 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.33 2ogiB1 LYS 154 HG3 0.00 0.23 0.01 -0.04 1.46 1.67 2ogiB1 LYS 154 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2ogiB1 LYS 154 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 2ogiB1 LYS 154 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2ogiB1 LYS 154 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.84 2ogiB1 VAL 155 H 0.09 0.41 -0.36 -0.55 8.24 7.82 2ogiB1 VAL 155 HA 0.06 0.16 0.92 -0.75 4.13 4.52 2ogiB1 VAL 155 HB 0.03 0.10 0.11 -0.04 2.12 2.31 2ogiB1 VAL 155 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.84 2ogiB1 VAL 155 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 2ogiB1 ASP 156 H 0.08 0.71 0.17 -0.55 8.40 8.81 2ogiB1 ASP 156 HA 0.05 0.11 0.78 -0.75 4.63 4.82 2ogiB1 ASP 156 HB2 0.04 0.15 -0.22 -0.04 2.71 2.64 2ogiB1 ASP 156 HB3 0.01 -0.03 0.11 -0.04 2.70 2.76 2ogiB1 LEU 157 H -0.41 0.23 0.10 -0.55 8.37 7.75 2ogiB1 LEU 157 HA -0.20 0.12 0.39 -0.75 4.35 3.90 2ogiB1 LEU 157 HB2 -1.33 0.10 0.09 -0.04 1.64 0.46 2ogiB1 LEU 157 HB3 -0.53 -0.02 0.08 -0.04 1.64 1.13 2ogiB1 LEU 157 HG -0.27 -0.02 -0.16 -0.04 1.64 1.14 2ogiB1 LEU 157 HD13 -0.15 0.02 -0.06 -0.04 0.93 0.70 2ogiB1 LEU 157 HD23 -0.35 0.01 -0.05 -0.04 0.89 0.46 2ogiB1 ASN 158 H -0.27 0.11 -0.11 -0.55 8.53 7.72 2ogiB1 ASN 158 HA -0.30 0.11 0.46 -0.75 4.76 4.28 2ogiB1 ASN 158 HB2 -0.66 -0.00 0.08 -0.04 2.88 2.26 2ogiB1 ASN 158 HB3 -1.61 0.11 0.00 -0.04 2.79 1.25 2ogiB1 ASN 158 HD21 -0.14 0.00 0.00 -0.04 7.03 6.85 2ogiB1 ASN 158 HD22 -0.32 0.03 0.03 -0.04 7.74 7.44 2ogiB1 LYS 159 H -0.11 0.10 -0.23 -0.55 8.42 7.62 2ogiB1 LYS 159 HA 0.08 0.13 0.46 -0.75 4.32 4.24 2ogiB1 LYS 159 HB2 0.01 0.12 0.06 -0.04 1.87 2.02 2ogiB1 LYS 159 HB3 0.05 -0.01 -0.10 -0.04 1.79 1.70 2ogiB1 LYS 159 HG2 0.12 0.22 -0.10 -0.04 1.46 1.66 2ogiB1 LYS 159 HG3 0.06 -0.12 0.02 -0.04 1.46 1.37 2ogiB1 LYS 159 HD2 0.04 -0.06 0.00 -0.04 1.69 1.64 2ogiB1 LYS 159 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2ogiB1 LYS 159 HE2 0.09 0.39 0.12 -0.04 2.99 3.55 2ogiB1 LYS 159 HE3 0.08 -0.09 0.03 -0.04 2.99 2.97 2ogiB1 ALA 160 H -0.03 0.39 -0.25 -0.55 8.40 7.96 2ogiB1 ALA 160 HA 0.09 0.02 0.44 -0.75 4.34 4.14 2ogiB1 ALA 160 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 2ogiB1 VAL 161 H -0.07 0.51 -0.22 -0.55 8.24 7.92 2ogiB1 VAL 161 HA 0.09 0.02 0.36 -0.75 4.13 3.85 2ogiB1 VAL 161 HB -0.31 0.13 0.20 -0.04 2.12 2.10 2ogiB1 VAL 161 HG13 -0.79 -0.01 -0.11 -0.04 0.97 0.02 2ogiB1 VAL 161 HG23 -0.22 0.02 0.03 -0.04 0.95 0.74 2ogiB1 ALA 162 H 0.04 0.53 -0.22 -0.55 8.40 8.20 2ogiB1 ALA 162 HA 0.10 -0.04 0.17 -0.75 4.34 3.82 2ogiB1 ALA 162 HB3 0.15 0.06 -0.03 -0.04 1.41 1.55 2ogiB1 TYR 163 H 0.20 0.70 -0.16 -0.55 8.29 8.48 2ogiB1 TYR 163 HA 0.06 -0.01 0.36 -0.75 4.56 4.22 2ogiB1 TYR 163 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 2ogiB1 TYR 163 HB3 0.06 0.09 0.14 -0.04 2.98 3.23 2ogiB1 TYR 163 HD2 0.14 0.04 -0.08 -0.04 7.15 7.21 2ogiB1 TYR 163 HE2 0.17 0.01 -0.05 -0.04 6.85 6.94 2ogiB1 GLU 164 H 0.08 0.64 -0.17 -0.55 8.60 8.61 2ogiB1 GLU 164 HA -0.46 -0.03 0.27 -0.75 4.29 3.30 2ogiB1 GLU 164 HB2 -0.36 -0.02 0.09 -0.04 2.09 1.76 2ogiB1 GLU 164 HB3 -0.10 0.14 0.15 -0.04 1.99 2.13 2ogiB1 GLU 164 HG2 -0.57 -0.01 -0.28 -0.04 2.34 1.44 2ogiB1 GLU 164 HG3 -1.76 -0.08 0.02 -0.04 2.34 0.48 2ogiB1 THR 165 H 0.04 0.59 -0.19 -0.55 8.28 8.17 2ogiB1 THR 165 HA 0.06 0.01 0.33 -0.75 4.39 4.04 2ogiB1 THR 165 HB 0.12 0.06 0.06 -0.04 4.32 4.52 2ogiB1 THR 165 HG23 0.18 -0.05 -0.06 -0.04 1.22 1.25 2ogiB1 ALA 166 H 0.06 0.67 -0.08 -0.55 8.40 8.49 2ogiB1 ALA 166 HA 0.37 -0.04 0.41 -0.75 4.34 4.32 2ogiB1 ALA 166 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 2ogiB1 ARG 167 H -0.17 0.75 -0.10 -0.55 8.46 8.38 2ogiB1 ARG 167 HA -0.06 -0.04 0.49 -0.75 4.34 3.98 2ogiB1 ARG 167 HB2 -0.18 0.23 0.18 -0.04 1.90 2.09 2ogiB1 ARG 167 HB3 -0.00 -0.08 -0.04 -0.04 1.80 1.64 2ogiB1 ARG 167 HG2 -0.70 0.11 0.07 -0.04 1.67 1.11 2ogiB1 ARG 167 HG3 -0.39 -0.05 -0.06 -0.04 1.67 1.13 2ogiB1 ARG 167 HD2 -0.11 -0.04 0.00 -0.04 3.22 3.04 2ogiB1 ARG 167 HD3 -0.17 -0.05 -0.02 -0.04 3.22 2.94 2ogiB1 THR 168 H -0.07 0.62 -0.09 -0.55 8.28 8.19 2ogiB1 THR 168 HA 0.04 -0.02 0.45 -0.75 4.39 4.11 2ogiB1 THR 168 HB -0.02 0.11 0.17 -0.04 4.32 4.54 2ogiB1 THR 168 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2ogiB1 VAL 169 H 0.01 0.58 -0.07 -0.55 8.24 8.22 2ogiB1 VAL 169 HA -0.02 -0.02 0.40 -0.75 4.13 3.74 2ogiB1 VAL 169 HB -0.16 0.11 0.14 -0.04 2.12 2.17 2ogiB1 VAL 169 HG13 -0.27 -0.02 -0.10 -0.04 0.97 0.54 2ogiB1 VAL 169 HG23 -0.12 0.02 -0.02 -0.04 0.95 0.79 2ogiB1 ALA 170 H 0.01 0.62 -0.15 -0.55 8.40 8.34 2ogiB1 ALA 170 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 2ogiB1 ALA 170 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2ogiB1 PHE 171 H 0.17 0.64 -0.08 -0.55 8.34 8.51 2ogiB1 PHE 171 HA -0.02 -0.01 0.47 -0.75 4.62 4.31 2ogiB1 PHE 171 HB2 -0.02 0.05 0.13 -0.04 3.15 3.26 2ogiB1 PHE 171 HB3 -0.04 0.08 0.20 -0.04 3.06 3.26 2ogiB1 PHE 171 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.20 2ogiB1 PHE 171 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 2ogiB1 PHE 171 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 2ogiB1 LEU 172 H 0.09 0.62 -0.10 -0.55 8.37 8.44 2ogiB1 LEU 172 HA -0.16 -0.01 0.33 -0.75 4.35 3.75 2ogiB1 LEU 172 HB2 0.02 0.05 0.13 -0.04 1.64 1.79 2ogiB1 LEU 172 HB3 0.01 0.09 -0.08 -0.04 1.64 1.61 2ogiB1 LEU 172 HG 0.17 0.09 0.08 -0.04 1.64 1.93 2ogiB1 LEU 172 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 2ogiB1 LEU 172 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2ogiB1 ALA 173 H -0.04 0.61 -0.11 -0.55 8.40 8.33 2ogiB1 ALA 173 HA -0.05 0.01 0.42 -0.75 4.34 3.97 2ogiB1 ALA 173 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 2ogiB1 SER 174 H -0.07 0.61 -0.21 -0.55 8.46 8.24 2ogiB1 SER 174 HA -0.05 -0.04 0.34 -0.75 4.49 3.98 2ogiB1 SER 174 HB2 -0.04 -0.12 0.12 -0.04 3.95 3.87 2ogiB1 SER 174 HB3 -0.03 0.14 0.16 -0.04 3.93 4.15 2ogiB1 LYS 175 H -0.17 0.35 -0.52 -0.55 8.42 7.54 2ogiB1 LYS 175 HA -0.09 0.17 0.73 -0.75 4.32 4.37 2ogiB1 LYS 175 HB2 -0.13 -0.07 0.17 -0.04 1.87 1.80 2ogiB1 LYS 175 HB3 -0.20 -0.01 -0.09 -0.04 1.79 1.45 2ogiB1 LYS 175 HG2 -0.25 0.17 -0.01 -0.04 1.46 1.33 2ogiB1 LYS 175 HG3 -0.19 -0.09 -0.01 -0.04 1.46 1.13 2ogiB1 LYS 175 HD2 -0.39 -0.08 -0.02 -0.04 1.69 1.16 2ogiB1 LYS 175 HD3 -0.74 0.22 -0.02 -0.04 1.68 1.09 2ogiB1 LYS 175 HE2 -1.48 -0.03 -0.11 -0.04 2.99 1.33 2ogiB1 LYS 175 HE3 -0.34 -0.02 -0.05 -0.04 2.99 2.53 2ogiB1 ALA 176 H -0.08 0.46 -0.06 -0.55 8.40 8.18 2ogiB1 ALA 176 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2ogiB1 ALA 176 HB3 -0.05 0.00 -0.07 -0.04 1.41 1.25 2ogiB1 GLN 177 H -0.08 0.44 -0.17 -0.55 8.47 8.11 2ogiB1 GLN 177 HA -0.05 0.16 0.93 -0.75 4.36 4.65 2ogiB1 GLN 177 HB2 -0.05 -0.04 0.04 -0.04 2.15 2.06 2ogiB1 GLN 177 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2ogiB1 GLN 177 HG2 -0.12 0.07 -0.10 -0.04 2.40 2.21 2ogiB1 GLN 177 HG3 -0.07 -0.08 0.00 -0.04 2.39 2.20 2ogiB1 GLN 177 HE21 -0.05 -0.04 0.06 -0.04 6.97 6.89 2ogiB1 GLN 177 HE22 -0.04 -0.06 0.06 -0.04 7.69 7.61 2ogiB1 PRO 178 HA 0.05 0.04 0.32 -0.51 4.44 4.33 2ogiB1 PRO 178 HB2 0.21 -0.05 -0.11 -0.04 2.28 2.28 2ogiB1 PRO 178 HB3 -0.17 0.03 0.04 -0.04 2.02 1.87 2ogiB1 PRO 178 HG2 -0.14 -0.01 0.07 -0.04 2.03 1.91 2ogiB1 PRO 178 HG3 -0.18 0.07 0.08 -0.04 2.03 1.96 2ogiB1 PRO 178 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2ogiB1 PRO 178 HD3 -0.06 0.23 0.23 -0.04 3.65 4.00 2ogiB1 ILE 179 H 0.19 0.19 0.12 -0.55 8.25 8.20 2ogiB1 ILE 179 HA 0.15 0.13 0.87 -0.75 4.18 4.58 2ogiB1 ILE 179 HB 0.06 -0.04 0.08 -0.04 1.89 1.95 2ogiB1 ILE 179 HG12 0.04 0.03 -0.09 -0.04 1.49 1.43 2ogiB1 ILE 179 HG13 0.04 0.17 -0.32 -0.04 1.21 1.07 2ogiB1 ILE 179 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 2ogiB1 ILE 179 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2ogiB1 TYR 180 H 0.12 0.19 0.08 -0.55 8.29 8.13 2ogiB1 TYR 180 HA -0.46 0.14 0.41 -0.75 4.56 3.90 2ogiB1 TYR 180 HB2 -0.61 0.06 0.10 -0.04 3.06 2.57 2ogiB1 TYR 180 HB3 -0.29 -0.04 0.13 -0.04 2.98 2.74 2ogiB1 TYR 180 HD2 -1.69 -0.01 -0.01 -0.04 7.15 5.41 2ogiB1 TYR 180 HE2 -0.70 0.04 -0.00 -0.04 6.85 6.14 2ogiB1 PRO 181 HA -0.10 0.09 0.61 -0.51 4.44 4.52 2ogiB1 PRO 181 HB2 -0.29 0.00 0.08 -0.04 2.28 2.04 2ogiB1 PRO 181 HB3 -0.11 0.05 0.11 -0.04 2.02 2.02 2ogiB1 PRO 181 HG2 -0.09 0.04 0.09 -0.04 2.03 2.03 2ogiB1 PRO 181 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2ogiB1 PRO 181 HD2 -0.86 0.06 0.22 -0.04 3.68 3.05 2ogiB1 PRO 181 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 2ogiB1 LYS 182 H -0.44 0.16 -0.15 -0.55 8.42 7.43 2ogiB1 LYS 182 HA -0.06 0.00 0.47 -0.75 4.32 3.99 2ogiB1 LYS 182 HB2 0.17 -0.05 -0.01 -0.04 1.87 1.95 2ogiB1 LYS 182 HB3 0.03 0.23 -0.20 -0.04 1.79 1.80 2ogiB1 LYS 182 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 2ogiB1 LYS 182 HG3 0.08 0.06 0.01 -0.04 1.46 1.57 2ogiB1 LYS 182 HD2 -0.00 0.19 0.09 -0.04 1.69 1.93 2ogiB1 LYS 182 HD3 -0.02 -0.12 0.06 -0.04 1.68 1.57 2ogiB1 LYS 182 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 2ogiB1 LYS 182 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.91 2ogiB1 THR 183 H 0.02 0.26 -0.39 -0.55 8.28 7.62 2ogiB1 THR 183 HA 0.04 0.34 0.58 -0.75 4.39 4.59 2ogiB1 THR 183 HB 0.03 0.13 0.07 -0.04 4.32 4.51 2ogiB1 THR 183 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 2ogiB1 ILE 184 H -0.01 0.30 -0.19 -0.55 8.25 7.81 2ogiB1 ILE 184 HA 0.07 0.09 0.55 -0.75 4.18 4.13 2ogiB1 ILE 184 HB -0.01 0.08 0.10 -0.04 1.89 2.03 2ogiB1 ILE 184 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 2ogiB1 ILE 184 HG13 -0.03 0.02 -0.02 -0.04 1.21 1.13 2ogiB1 ILE 184 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2ogiB1 ILE 184 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.65 2ogiB1 GLU 185 H 0.01 0.34 -0.18 -0.55 8.60 8.22 2ogiB1 GLU 185 HA 0.03 0.00 0.45 -0.75 4.29 4.01 2ogiB1 GLU 185 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2ogiB1 GLU 185 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2ogiB1 GLU 185 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2ogiB1 GLU 185 HG3 -0.03 0.17 0.04 -0.04 2.34 2.48 2ogiB1 THR 186 H 0.04 0.66 -0.24 -0.55 8.28 8.20 2ogiB1 THR 186 HA 0.14 0.07 0.23 -0.75 4.39 4.07 2ogiB1 THR 186 HB 0.04 0.14 0.11 -0.04 4.32 4.56 2ogiB1 THR 186 HG23 -0.18 0.01 -0.11 -0.04 1.22 0.90 2ogiB1 TYR 187 H 0.19 0.54 -0.17 -0.55 8.29 8.30 2ogiB1 TYR 187 HA 0.07 0.00 0.37 -0.75 4.56 4.25 2ogiB1 TYR 187 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 2ogiB1 TYR 187 HB3 0.02 0.02 0.19 -0.04 2.98 3.17 2ogiB1 TYR 187 HD2 0.02 0.01 -0.19 -0.04 7.15 6.94 2ogiB1 TYR 187 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 2ogiB1 ASN 188 H 0.18 0.60 -0.10 -0.55 8.53 8.66 2ogiB1 ASN 188 HA -0.08 0.02 0.36 -0.75 4.76 4.31 2ogiB1 ASN 188 HB2 0.06 0.08 0.15 -0.04 2.88 3.13 2ogiB1 ASN 188 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 2ogiB1 ASN 188 HD21 0.09 -0.04 -0.01 -0.04 7.03 7.02 2ogiB1 ASN 188 HD22 0.06 -0.02 -0.03 -0.04 7.74 7.71 2ogiB1 ALA 189 H 0.01 0.38 -0.34 -0.55 8.40 7.90 2ogiB1 ALA 189 HA -0.15 -0.00 0.44 -0.75 4.34 3.87 2ogiB1 ALA 189 HB3 -0.14 0.01 0.18 -0.04 1.41 1.42 2ogiB1 TYR 190 H 0.05 0.39 -0.15 -0.55 8.29 8.02 2ogiB1 TYR 190 HA 0.24 0.10 0.69 -0.75 4.56 4.83 2ogiB1 TYR 190 HB2 -0.02 0.12 0.02 -0.04 3.06 3.14 2ogiB1 TYR 190 HB3 0.04 -0.08 0.01 -0.04 2.98 2.91 2ogiB1 TYR 190 HD2 -0.08 0.12 0.05 -0.04 7.15 7.20 2ogiB1 TYR 190 HE2 -0.11 0.01 -0.01 -0.04 6.85 6.70 2ogiB1 ILE 191 H -0.13 0.56 0.09 -0.55 8.25 8.21 2ogiB1 ILE 191 HA -0.03 -0.04 0.31 -0.75 4.18 3.67 2ogiB1 ILE 191 HB -0.18 -0.03 0.03 -0.04 1.89 1.66 2ogiB1 ILE 191 HG12 -0.32 0.21 0.12 -0.04 1.49 1.46 2ogiB1 ILE 191 HG13 -0.16 0.05 -0.09 -0.04 1.21 0.97 2ogiB1 ILE 191 HG23 -0.67 0.02 0.05 -0.04 0.93 0.29 2ogiB1 ILE 191 HD13 -0.29 -0.04 -0.05 -0.04 0.88 0.45 2ogiB1 PRO 192 HA -0.10 0.11 0.49 -0.51 4.44 4.43 2ogiB1 PRO 192 HB2 -0.37 0.01 -0.05 -0.04 2.28 1.83 2ogiB1 PRO 192 HB3 -0.18 -0.04 0.07 -0.04 2.02 1.83 2ogiB1 PRO 192 HG2 -0.19 0.05 0.01 -0.04 2.03 1.86 2ogiB1 PRO 192 HG3 -0.13 -0.03 0.01 -0.04 2.03 1.84 2ogiB1 PRO 192 HD2 -0.16 0.18 -0.46 -0.04 3.68 3.20 2ogiB1 PRO 192 HD3 -0.14 0.15 -0.20 -0.04 3.65 3.43 2ogiB1 TYR 193 H 0.04 0.48 -0.31 -0.55 8.29 7.95 2ogiB1 TYR 193 HA -0.00 0.01 0.46 -0.75 4.56 4.27 2ogiB1 TYR 193 HB2 0.05 0.20 -0.02 -0.04 3.06 3.25 2ogiB1 TYR 193 HB3 0.03 -0.18 -0.07 -0.04 2.98 2.73 2ogiB1 TYR 193 HD2 0.03 0.12 0.08 -0.04 7.15 7.35 2ogiB1 TYR 193 HE2 -0.16 0.02 0.01 -0.04 6.85 6.69 2ogiB1 LEU 194 H 0.07 0.45 -0.44 -0.55 8.37 7.91 2ogiB1 LEU 194 HA 0.09 0.00 0.50 -0.75 4.35 4.18 2ogiB1 LEU 194 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 2ogiB1 LEU 194 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 2ogiB1 LEU 194 HG 0.12 -0.06 -0.12 -0.04 1.64 1.55 2ogiB1 LEU 194 HD13 0.09 -0.04 -0.15 -0.04 0.93 0.79 2ogiB1 LEU 194 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93