============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 8 0.840 -13.268 59.867 35.136 -99.200 -91.000 HIS 10 0.900 -19.670 61.002 25.916 -99.200 -91.000 PHE 11 1.000 -20.004 61.961 33.306 -99.200 -91.000 TRP 18 1.040 -31.093 37.180 35.837 -99.200 -91.000 TRP6 18 1.020 -32.218 37.503 37.875 -99.200 -91.000 HIS 19 0.900 -25.250 35.081 33.995 -99.200 -91.000 TYR 24 0.840 -19.112 35.106 46.049 -99.200 -91.000 HIS 26 0.900 -23.370 43.326 45.788 -99.200 -91.000 TYR 32 0.840 -17.618 46.876 37.992 -99.200 -91.000 TYR 33 0.840 -11.339 44.895 33.197 -99.200 -91.000 PHE 35 1.000 -21.446 47.697 33.019 -99.200 -91.000 PHE 36 1.000 -13.626 50.104 32.694 -99.200 -91.000 TYR 43 0.840 -16.335 60.476 22.415 -99.200 -91.000 TYR 68 0.840 -12.987 45.531 39.861 -99.200 -91.000 PHE 69 1.000 -12.103 52.835 43.493 -99.200 -91.000 PHE 74 1.000 -31.438 43.200 36.787 -99.200 -91.000 TYR 94 0.840 -9.866 55.019 24.746 -99.200 -91.000 PHE 99 1.000 -18.277 58.614 38.544 -99.200 -91.000 PHE 112 1.000 -10.442 50.449 26.967 -99.200 -91.000 HIS 114 0.900 -9.766 51.315 21.576 -99.200 -91.000 PHE 116 1.000 -7.702 54.131 17.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6bB1 PRO 5 HA -0.07 -0.04 0.10 -0.51 4.44 3.92 2o6bB1 PRO 5 HB2 -0.06 -0.01 0.14 -0.04 2.28 2.30 2o6bB1 PRO 5 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2o6bB1 PRO 5 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.94 2o6bB1 PRO 5 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.95 2o6bB1 PRO 5 HD2 -0.11 0.01 -0.07 -0.04 3.68 3.47 2o6bB1 PRO 5 HD3 -0.06 -0.02 -0.00 -0.04 3.65 3.53 2o6bB1 ARG 6 H -0.14 0.14 0.05 -0.55 8.46 7.96 2o6bB1 ARG 6 HA -0.53 0.19 0.79 -0.75 4.34 4.04 2o6bB1 ARG 6 HB2 -0.24 -0.05 0.08 -0.04 1.90 1.64 2o6bB1 ARG 6 HB3 -0.13 -0.01 0.10 -0.04 1.80 1.72 2o6bB1 ARG 6 HG2 -0.35 0.10 -0.05 -0.04 1.67 1.33 2o6bB1 ARG 6 HG3 -1.35 -0.01 -0.06 -0.04 1.67 0.21 2o6bB1 ARG 6 HD2 -0.18 -0.02 -0.05 -0.04 3.22 2.93 2o6bB1 ARG 6 HD3 -0.14 -0.07 -0.02 -0.04 3.22 2.95 2o6bB1 PRO 7 HA 0.11 0.04 0.22 -0.51 4.44 4.30 2o6bB1 PRO 7 HB2 0.24 -0.04 -0.07 -0.04 2.28 2.38 2o6bB1 PRO 7 HB3 0.37 0.05 0.04 -0.04 2.02 2.43 2o6bB1 PRO 7 HG2 0.25 0.01 0.01 -0.04 2.03 2.25 2o6bB1 PRO 7 HG3 0.14 0.07 0.03 -0.04 2.03 2.23 2o6bB1 PRO 7 HD2 0.03 0.08 0.10 -0.04 3.68 3.85 2o6bB1 PRO 7 HD3 -0.11 0.32 0.25 -0.04 3.65 4.07 2o6bB1 LEU 8 H 0.27 0.20 0.15 -0.55 8.37 8.44 2o6bB1 LEU 8 HA 0.28 0.46 1.07 -0.75 4.35 5.41 2o6bB1 LEU 8 HB2 0.08 -0.04 0.01 -0.04 1.64 1.65 2o6bB1 LEU 8 HB3 0.07 -0.10 0.00 -0.04 1.64 1.57 2o6bB1 LEU 8 HG 0.09 0.26 -0.32 -0.04 1.64 1.62 2o6bB1 LEU 8 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2o6bB1 LEU 8 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 2o6bB1 ARG 9 H -0.05 0.36 0.25 -0.55 8.46 8.47 2o6bB1 ARG 9 HA -0.63 0.05 0.19 -0.75 4.34 3.20 2o6bB1 ARG 9 HB2 -0.45 0.12 0.19 -0.04 1.90 1.72 2o6bB1 ARG 9 HB3 -0.18 -0.05 0.15 -0.04 1.80 1.68 2o6bB1 ARG 9 HG2 -0.28 0.04 -0.08 -0.04 1.67 1.31 2o6bB1 ARG 9 HG3 -0.42 -0.01 0.01 -0.04 1.67 1.21 2o6bB1 ARG 9 HD2 -0.30 -0.03 -0.02 -0.04 3.22 2.83 2o6bB1 ARG 9 HD3 -0.47 -0.00 -0.04 -0.04 3.22 2.66 2o6bB1 GLU 10 H 0.01 0.03 -0.17 -0.55 8.60 7.92 2o6bB1 GLU 10 HA 0.08 0.17 0.22 -0.75 4.29 4.01 2o6bB1 GLU 10 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2o6bB1 GLU 10 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 2o6bB1 GLU 10 HG2 0.00 0.06 -0.14 -0.04 2.34 2.22 2o6bB1 GLU 10 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2o6bB1 GLN 11 H 0.11 0.57 -0.45 -0.55 8.47 8.15 2o6bB1 GLN 11 HA -0.07 0.11 0.58 -0.75 4.36 4.22 2o6bB1 GLN 11 HB2 -0.19 0.07 0.04 -0.04 2.15 2.03 2o6bB1 GLN 11 HB3 -0.31 -0.03 0.13 -0.04 2.02 1.77 2o6bB1 GLN 11 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.30 2o6bB1 GLN 11 HG3 0.02 -0.06 -0.02 -0.04 2.39 2.29 2o6bB1 GLN 11 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2o6bB1 GLN 11 HE22 -0.15 0.06 0.01 -0.04 7.69 7.56 2o6bB1 TYR 12 H 0.19 0.37 -0.24 -0.55 8.29 8.06 2o6bB1 TYR 12 HA -0.02 0.15 0.87 -0.75 4.56 4.80 2o6bB1 TYR 12 HB2 -0.11 0.12 0.07 -0.04 3.06 3.09 2o6bB1 TYR 12 HB3 -0.26 -0.18 -0.01 -0.04 2.98 2.49 2o6bB1 TYR 12 HD2 0.07 0.05 -0.17 -0.04 7.15 7.06 2o6bB1 TYR 12 HE2 0.08 -0.04 -0.24 -0.04 6.85 6.62 2o6bB1 LEU 13 H 0.06 0.20 0.22 -0.55 8.37 8.30 2o6bB1 LEU 13 HA 0.13 0.13 0.66 -0.75 4.35 4.52 2o6bB1 LEU 13 HB2 0.01 0.01 0.35 -0.04 1.64 1.97 2o6bB1 LEU 13 HB3 0.05 0.00 0.15 -0.04 1.64 1.80 2o6bB1 LEU 13 HG 0.04 -0.05 -0.02 -0.04 1.64 1.57 2o6bB1 LEU 13 HD13 -0.01 0.04 -0.00 -0.04 0.93 0.92 2o6bB1 LEU 13 HD23 0.02 0.01 0.08 -0.04 0.89 0.95 2o6bB1 HIS 14 H -0.05 0.47 0.36 -0.55 8.41 8.65 2o6bB1 HIS 14 HA 0.11 0.21 1.06 -0.75 4.63 5.25 2o6bB1 HIS 14 HB2 -0.16 0.06 -0.08 -0.04 3.26 3.04 2o6bB1 HIS 14 HB3 -0.23 -0.05 0.08 -0.04 3.20 2.96 2o6bB1 HIS 14 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 2o6bB1 HIS 14 HE1 0.18 0.00 -0.02 -0.04 7.75 7.87 2o6bB1 PHE 15 H -0.44 0.17 0.11 -0.55 8.34 7.63 2o6bB1 PHE 15 HA -0.15 0.41 1.11 -0.75 4.62 5.24 2o6bB1 PHE 15 HB2 -0.13 -0.03 0.06 -0.04 3.15 3.02 2o6bB1 PHE 15 HB3 -0.09 -0.03 -0.16 -0.04 3.06 2.73 2o6bB1 PHE 15 HD2 -0.04 -0.03 -0.35 -0.04 7.28 6.83 2o6bB1 PHE 15 HE2 -0.13 0.11 -0.14 -0.04 7.38 7.17 2o6bB1 PHE 15 HZ -0.08 0.22 0.01 -0.04 7.32 7.43 2o6bB1 GLN 16 H -0.08 0.49 0.23 -0.55 8.47 8.56 2o6bB1 GLN 16 HA 0.00 0.17 0.73 -0.75 4.36 4.51 2o6bB1 GLN 16 HB2 0.02 -0.02 0.20 -0.04 2.15 2.32 2o6bB1 GLN 16 HB3 0.05 0.03 -0.07 -0.04 2.02 1.99 2o6bB1 GLN 16 HG2 0.13 -0.03 -0.05 -0.04 2.40 2.41 2o6bB1 GLN 16 HG3 0.14 0.03 0.09 -0.04 2.39 2.62 2o6bB1 GLN 16 HE21 0.18 -0.02 -0.06 -0.04 6.97 7.03 2o6bB1 GLN 16 HE22 0.38 0.00 -0.08 -0.04 7.69 7.94 2o6bB1 PRO 17 HA 0.00 0.10 0.89 -0.51 4.44 4.92 2o6bB1 PRO 17 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 2o6bB1 PRO 17 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2o6bB1 PRO 17 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 2o6bB1 PRO 17 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 2o6bB1 PRO 17 HD2 0.04 0.05 0.29 -0.04 3.68 4.02 2o6bB1 PRO 17 HD3 0.03 0.33 0.31 -0.04 3.65 4.27 2o6bB1 ILE 18 H -0.06 0.46 0.10 -0.55 8.25 8.19 2o6bB1 ILE 18 HA 0.02 0.15 0.84 -0.75 4.18 4.44 2o6bB1 ILE 18 HB -0.28 -0.06 -0.10 -0.04 1.89 1.40 2o6bB1 ILE 18 HG12 0.05 0.05 -0.16 -0.04 1.49 1.40 2o6bB1 ILE 18 HG13 -0.02 -0.08 -0.78 -0.04 1.21 0.29 2o6bB1 ILE 18 HG23 0.17 0.04 -0.13 -0.04 0.93 0.97 2o6bB1 ILE 18 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.75 2o6bB1 SER 19 H 0.06 0.12 0.08 -0.55 8.46 8.17 2o6bB1 SER 19 HA 0.06 0.08 0.64 -0.75 4.49 4.52 2o6bB1 SER 19 HB2 0.10 0.09 0.09 -0.04 3.95 4.19 2o6bB1 SER 19 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 2o6bB1 THR 20 H 0.12 0.20 0.19 -0.55 8.28 8.24 2o6bB1 THR 20 HA 0.23 0.11 0.67 -0.75 4.39 4.66 2o6bB1 THR 20 HB 0.25 -0.16 0.10 -0.04 4.32 4.48 2o6bB1 THR 20 HG23 0.11 0.02 -0.02 -0.04 1.22 1.28 2o6bB1 ARG 21 H 0.12 0.15 0.14 -0.55 8.46 8.32 2o6bB1 ARG 21 HA 0.01 0.25 0.80 -0.75 4.34 4.64 2o6bB1 ARG 21 HB2 -0.01 -0.01 -0.07 -0.04 1.90 1.77 2o6bB1 ARG 21 HB3 -0.02 -0.08 -0.08 -0.04 1.80 1.57 2o6bB1 ARG 21 HG2 0.05 0.05 -0.11 -0.04 1.67 1.62 2o6bB1 ARG 21 HG3 0.08 0.13 -0.38 -0.04 1.67 1.45 2o6bB1 ARG 21 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.05 2o6bB1 ARG 21 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2o6bB1 TRP 22 H -0.12 0.21 0.13 -0.55 7.97 7.64 2o6bB1 TRP 22 HA -1.70 0.09 0.14 -0.75 4.62 2.40 2o6bB1 TRP 22 HB2 -0.49 0.05 0.11 -0.04 3.23 2.86 2o6bB1 TRP 22 HB3 -0.27 -0.03 0.17 -0.04 3.23 3.06 2o6bB1 TRP 22 HD1 -0.12 -0.04 -0.10 -0.04 7.22 6.92 2o6bB1 TRP 22 HE1 -0.12 0.01 -0.07 -0.04 10.20 9.98 2o6bB1 TRP 22 HE3 0.04 -0.02 -0.01 -0.04 7.59 7.56 2o6bB1 TRP 22 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 2o6bB1 TRP 22 HZ3 0.18 0.02 -0.02 -0.04 7.13 7.28 2o6bB1 TRP 22 HH2 0.04 0.01 -0.02 -0.04 7.19 7.19 2o6bB1 HIS 23 H 0.07 0.06 -0.19 -0.55 8.41 7.81 2o6bB1 HIS 23 HA -0.45 0.23 0.38 -0.75 4.63 4.03 2o6bB1 HIS 23 HB2 0.13 -0.03 0.05 -0.04 3.26 3.37 2o6bB1 HIS 23 HB3 -0.03 -0.02 0.04 -0.04 3.20 3.14 2o6bB1 HIS 23 HD2 -0.19 0.18 -0.00 -0.04 6.97 6.91 2o6bB1 HIS 23 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.66 2o6bB1 ASP 24 H -0.25 0.51 -0.83 -0.55 8.40 7.29 2o6bB1 ASP 24 HA -0.24 0.08 0.73 -0.75 4.63 4.44 2o6bB1 ASP 24 HB2 -0.05 0.14 0.17 -0.04 2.71 2.93 2o6bB1 ASP 24 HB3 -0.09 -0.09 0.00 -0.04 2.70 2.48 2o6bB1 ASN 25 H -0.23 0.25 0.07 -0.55 8.53 8.08 2o6bB1 ASN 25 HA -0.10 -0.06 -0.13 -0.75 4.76 3.72 2o6bB1 ASN 25 HB2 -0.36 0.06 0.03 -0.04 2.88 2.57 2o6bB1 ASN 25 HB3 -0.18 0.06 -0.22 -0.04 2.79 2.42 2o6bB1 ASN 25 HD21 0.12 0.27 0.12 -0.04 7.03 7.49 2o6bB1 ASN 25 HD22 -0.32 0.03 0.07 -0.04 7.74 7.48 2o6bB1 ASP 26 H -0.10 0.48 0.13 -0.55 8.40 8.35 2o6bB1 ASP 26 HA -0.14 0.21 0.73 -0.75 4.63 4.68 2o6bB1 ASP 26 HB2 -0.18 -0.11 0.22 -0.04 2.71 2.60 2o6bB1 ASP 26 HB3 -0.14 -0.02 0.18 -0.04 2.70 2.68 2o6bB1 ILE 27 H -0.23 0.12 0.11 -0.55 8.25 7.69 2o6bB1 ILE 27 HA -0.14 0.13 0.28 -0.75 4.18 3.69 2o6bB1 ILE 27 HB -0.18 0.03 0.12 -0.04 1.89 1.81 2o6bB1 ILE 27 HG12 -0.20 0.01 -0.18 -0.04 1.49 1.08 2o6bB1 ILE 27 HG13 -0.10 0.02 0.09 -0.04 1.21 1.19 2o6bB1 ILE 27 HG23 -0.71 -0.01 0.06 -0.04 0.93 0.23 2o6bB1 ILE 27 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 2o6bB1 TYR 28 H -0.49 0.04 -0.16 -0.55 8.29 7.13 2o6bB1 TYR 28 HA -0.06 0.20 0.78 -0.75 4.56 4.73 2o6bB1 TYR 28 HB2 -0.01 -0.03 0.17 -0.04 3.06 3.16 2o6bB1 TYR 28 HB3 -0.02 0.06 0.15 -0.04 2.98 3.13 2o6bB1 TYR 28 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 2o6bB1 TYR 28 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.80 2o6bB1 GLY 29 H -0.09 0.39 -0.48 -0.55 8.43 7.70 2o6bB1 GLY 29 HA2 -0.16 0.04 0.30 -0.51 4.01 3.67 2o6bB1 GLY 29 HA3 -0.26 0.03 0.03 -0.51 4.01 3.30 2o6bB1 HIS 30 H -0.02 0.12 -0.43 -0.55 8.41 7.53 2o6bB1 HIS 30 HA -0.00 0.16 1.00 -0.75 4.63 5.04 2o6bB1 HIS 30 HB2 0.04 -0.03 -0.03 -0.04 3.26 3.20 2o6bB1 HIS 30 HB3 0.04 0.02 0.03 -0.04 3.20 3.24 2o6bB1 HIS 30 HD2 0.04 0.00 -0.03 -0.04 6.97 6.93 2o6bB1 HIS 30 HE1 0.02 -0.01 -0.13 -0.04 7.75 7.59 2o6bB1 VAL 31 H 0.12 0.61 0.34 -0.55 8.24 8.76 2o6bB1 VAL 31 HA -0.06 0.05 -0.01 -0.75 4.13 3.35 2o6bB1 VAL 31 HB -0.04 0.01 0.04 -0.04 2.12 2.10 2o6bB1 VAL 31 HG13 -0.27 0.03 -0.23 -0.04 0.97 0.45 2o6bB1 VAL 31 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2o6bB1 ASN 32 H -0.13 0.57 0.26 -0.55 8.53 8.68 2o6bB1 ASN 32 HA -0.05 0.07 0.45 -0.75 4.76 4.48 2o6bB1 ASN 32 HB2 -0.16 0.20 0.18 -0.04 2.88 3.05 2o6bB1 ASN 32 HB3 -0.15 -0.13 0.09 -0.04 2.79 2.56 2o6bB1 ASN 32 HD21 -0.08 0.04 0.09 -0.04 7.03 7.04 2o6bB1 ASN 32 HD22 -0.09 0.06 0.14 -0.04 7.74 7.81 2o6bB1 ASN 33 H -0.09 0.17 0.19 -0.55 8.53 8.26 2o6bB1 ASN 33 HA 0.03 0.14 0.21 -0.75 4.76 4.39 2o6bB1 ASN 33 HB2 -0.82 0.04 0.07 -0.04 2.88 2.12 2o6bB1 ASN 33 HB3 -0.46 0.07 0.13 -0.04 2.79 2.49 2o6bB1 ASN 33 HD21 -0.06 0.04 0.05 -0.04 7.03 7.02 2o6bB1 ASN 33 HD22 -0.11 0.01 0.13 -0.04 7.74 7.73 2o6bB1 VAL 34 H -0.04 0.06 -0.30 -0.55 8.24 7.41 2o6bB1 VAL 34 HA 0.18 0.10 0.44 -0.75 4.13 4.10 2o6bB1 VAL 34 HB -0.08 0.01 -0.01 -0.04 2.12 2.00 2o6bB1 VAL 34 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 2o6bB1 VAL 34 HG23 -0.03 0.01 0.02 -0.04 0.95 0.90 2o6bB1 THR 35 H -0.14 0.44 -0.28 -0.55 8.28 7.75 2o6bB1 THR 35 HA -0.34 0.00 0.14 -0.75 4.39 3.44 2o6bB1 THR 35 HB -0.49 0.15 -0.03 -0.04 4.32 3.91 2o6bB1 THR 35 HG23 -0.98 -0.02 -0.08 -0.04 1.22 0.10 2o6bB1 TYR 36 H -0.01 0.33 -0.60 -0.55 8.29 7.46 2o6bB1 TYR 36 HA -0.10 0.02 0.22 -0.75 4.56 3.95 2o6bB1 TYR 36 HB2 -0.40 0.15 0.01 -0.04 3.06 2.79 2o6bB1 TYR 36 HB3 -0.64 -0.04 -0.13 -0.04 2.98 2.14 2o6bB1 TYR 36 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.06 2o6bB1 TYR 36 HE2 -0.02 0.05 -0.18 -0.04 6.85 6.66 2o6bB1 TYR 37 H -0.25 0.34 -0.19 -0.55 8.29 7.65 2o6bB1 TYR 37 HA -0.70 0.00 0.32 -0.75 4.56 3.43 2o6bB1 TYR 37 HB2 -0.20 0.17 0.09 -0.04 3.06 3.08 2o6bB1 TYR 37 HB3 -0.22 -0.03 -0.04 -0.04 2.98 2.65 2o6bB1 TYR 37 HD2 -0.08 0.02 0.02 -0.04 7.15 7.08 2o6bB1 TYR 37 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.73 2o6bB1 ALA 38 H -0.19 0.26 -0.32 -0.55 8.40 7.61 2o6bB1 ALA 38 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 2o6bB1 ALA 38 HB3 -0.23 0.04 0.02 -0.04 1.41 1.20 2o6bB1 PHE 39 H -0.34 0.57 -0.13 -0.55 8.34 7.89 2o6bB1 PHE 39 HA -0.01 -0.00 0.41 -0.75 4.62 4.26 2o6bB1 PHE 39 HB2 -0.15 0.25 0.08 -0.04 3.15 3.29 2o6bB1 PHE 39 HB3 0.04 -0.06 -0.12 -0.04 3.06 2.88 2o6bB1 PHE 39 HD2 -0.19 -0.03 -0.13 -0.04 7.28 6.89 2o6bB1 PHE 39 HE2 -0.24 0.01 -0.18 -0.04 7.38 6.94 2o6bB1 PHE 39 HZ -0.12 -0.07 -0.13 -0.04 7.32 6.96 2o6bB1 PHE 40 H 0.00 0.40 -0.47 -0.55 8.34 7.72 2o6bB1 PHE 40 HA 0.07 0.05 0.42 -0.75 4.62 4.41 2o6bB1 PHE 40 HB2 -0.17 0.16 0.18 -0.04 3.15 3.28 2o6bB1 PHE 40 HB3 0.00 -0.08 -0.08 -0.04 3.06 2.86 2o6bB1 PHE 40 HD2 0.02 -0.01 -0.22 -0.04 7.28 7.04 2o6bB1 PHE 40 HE2 -0.13 0.02 -0.22 -0.04 7.38 7.01 2o6bB1 PHE 40 HZ -0.24 -0.05 -0.27 -0.04 7.32 6.72 2o6bB1 ASP 41 H -0.04 0.41 0.03 -0.55 8.40 8.26 2o6bB1 ASP 41 HA 0.17 -0.05 0.04 -0.75 4.63 4.03 2o6bB1 ASP 41 HB2 0.06 -0.02 0.03 -0.04 2.71 2.73 2o6bB1 ASP 41 HB3 -0.24 -0.02 0.01 -0.04 2.70 2.41 2o6bB1 THR 42 H 0.10 0.46 -0.58 -0.55 8.28 7.71 2o6bB1 THR 42 HA 0.09 0.01 0.54 -0.75 4.39 4.28 2o6bB1 THR 42 HB 0.17 0.04 0.10 -0.04 4.32 4.58 2o6bB1 THR 42 HG23 0.11 -0.01 -0.16 -0.04 1.22 1.12 2o6bB1 ALA 43 H 0.16 0.51 -0.06 -0.55 8.40 8.47 2o6bB1 ALA 43 HA 0.13 -0.04 0.29 -0.75 4.34 3.96 2o6bB1 ALA 43 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 2o6bB1 VAL 44 H 0.14 0.39 -0.46 -0.55 8.24 7.76 2o6bB1 VAL 44 HA 0.07 0.06 0.26 -0.75 4.13 3.77 2o6bB1 VAL 44 HB 0.15 -0.01 0.03 -0.04 2.12 2.25 2o6bB1 VAL 44 HG13 -0.14 -0.01 -0.23 -0.04 0.97 0.55 2o6bB1 VAL 44 HG23 -0.23 0.02 -0.18 -0.04 0.95 0.53 2o6bB1 ASN 45 H 0.16 0.45 0.03 -0.55 8.53 8.62 2o6bB1 ASN 45 HA 0.16 -0.09 0.26 -0.75 4.76 4.34 2o6bB1 ASN 45 HB2 0.11 0.21 0.15 -0.04 2.88 3.31 2o6bB1 ASN 45 HB3 0.10 -0.07 0.01 -0.04 2.79 2.79 2o6bB1 ASN 45 HD21 0.18 -0.11 -0.02 -0.04 7.03 7.04 2o6bB1 ASN 45 HD22 0.11 0.07 -0.03 -0.04 7.74 7.85 2o6bB1 THR 46 H 0.14 0.73 -0.45 -0.55 8.28 8.15 2o6bB1 THR 46 HA 0.09 -0.03 0.46 -0.75 4.39 4.16 2o6bB1 THR 46 HB 0.16 0.10 -0.00 -0.04 4.32 4.54 2o6bB1 THR 46 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 2o6bB1 TYR 47 H 0.26 0.48 -0.11 -0.55 8.29 8.36 2o6bB1 TYR 47 HA 0.01 0.01 0.32 -0.75 4.56 4.14 2o6bB1 TYR 47 HB2 0.03 0.01 0.09 -0.04 3.06 3.16 2o6bB1 TYR 47 HB3 0.05 0.11 0.22 -0.04 2.98 3.32 2o6bB1 TYR 47 HD2 -0.42 -0.05 -0.12 -0.04 7.15 6.52 2o6bB1 TYR 47 HE2 -0.13 0.01 -0.22 -0.04 6.85 6.46 2o6bB1 LEU 48 H 0.24 0.49 -0.07 -0.55 8.37 8.47 2o6bB1 LEU 48 HA -0.03 -0.07 0.38 -0.75 4.35 3.88 2o6bB1 LEU 48 HB2 0.13 0.07 -0.02 -0.04 1.64 1.78 2o6bB1 LEU 48 HB3 0.12 -0.06 -0.08 -0.04 1.64 1.58 2o6bB1 LEU 48 HG 0.27 0.07 -0.30 -0.04 1.64 1.64 2o6bB1 LEU 48 HD13 0.32 -0.02 -0.14 -0.04 0.93 1.04 2o6bB1 LEU 48 HD23 0.34 -0.01 -0.11 -0.04 0.89 1.07 2o6bB1 ILE 49 H 0.04 0.76 -0.32 -0.55 8.25 8.18 2o6bB1 ILE 49 HA 0.01 0.49 0.56 -0.75 4.18 4.49 2o6bB1 ILE 49 HB 0.04 0.17 0.24 -0.04 1.89 2.30 2o6bB1 ILE 49 HG12 0.03 -0.18 0.10 -0.04 1.49 1.40 2o6bB1 ILE 49 HG13 0.03 0.16 0.11 -0.04 1.21 1.47 2o6bB1 ILE 49 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.74 2o6bB1 ILE 49 HD13 0.06 0.00 -0.04 -0.04 0.88 0.85 2o6bB1 GLU 50 H -0.04 0.61 0.02 -0.55 8.60 8.64 2o6bB1 GLU 50 HA -0.03 0.05 0.37 -0.75 4.29 3.93 2o6bB1 GLU 50 HB2 -0.04 0.09 0.09 -0.04 2.09 2.19 2o6bB1 GLU 50 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 2o6bB1 GLU 50 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.24 2o6bB1 GLU 50 HG3 0.02 0.11 0.11 -0.04 2.34 2.54 2o6bB1 ARG 51 H -0.18 0.07 -0.39 -0.55 8.46 7.40 2o6bB1 ARG 51 HA -0.15 0.18 0.94 -0.75 4.34 4.57 2o6bB1 ARG 51 HB2 -0.85 0.04 -0.12 -0.04 1.90 0.92 2o6bB1 ARG 51 HB3 -0.35 -0.04 0.00 -0.04 1.80 1.38 2o6bB1 ARG 51 HG2 -0.26 -0.11 -0.58 -0.04 1.67 0.68 2o6bB1 ARG 51 HG3 -0.55 -0.03 -0.11 -0.04 1.67 0.94 2o6bB1 ARG 51 HD2 -0.12 -0.04 0.01 -0.04 3.22 3.03 2o6bB1 ARG 51 HD3 -0.09 0.15 -0.05 -0.04 3.22 3.20 2o6bB1 GLY 52 H -0.15 0.36 0.09 -0.55 8.43 8.18 2o6bB1 GLY 52 HA2 -0.09 0.20 0.60 -0.51 4.01 4.21 2o6bB1 GLY 52 HA3 -0.06 -0.05 0.34 -0.51 4.01 3.73 2o6bB1 GLY 53 H -0.07 0.17 -0.24 -0.55 8.43 7.75 2o6bB1 GLY 53 HA2 -0.03 0.06 0.20 -0.51 4.01 3.73 2o6bB1 GLY 53 HA3 -0.03 0.05 0.52 -0.51 4.01 4.04 2o6bB1 LEU 54 H -0.01 0.11 -0.42 -0.55 8.37 7.50 2o6bB1 LEU 54 HA 0.01 -0.00 0.46 -0.75 4.35 4.07 2o6bB1 LEU 54 HB2 0.03 0.11 0.05 -0.04 1.64 1.78 2o6bB1 LEU 54 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.58 2o6bB1 LEU 54 HG 0.04 -0.07 -0.65 -0.04 1.64 0.92 2o6bB1 LEU 54 HD13 0.08 0.05 -0.04 -0.04 0.93 0.98 2o6bB1 LEU 54 HD23 0.07 -0.01 -0.25 -0.04 0.89 0.66 2o6bB1 ASP 55 H 0.01 0.04 0.13 -0.55 8.40 8.03 2o6bB1 ASP 55 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2o6bB1 ILE 56 H 0.02 0.11 0.15 -0.55 8.25 7.98 2o6bB1 ILE 56 HA 0.03 0.23 0.61 -0.75 4.18 4.29 2o6bB1 ILE 56 HB 0.03 0.06 0.02 -0.04 1.89 1.96 2o6bB1 ILE 56 HG12 0.03 -0.17 0.12 -0.04 1.49 1.42 2o6bB1 ILE 56 HG13 0.02 0.08 -0.20 -0.04 1.21 1.07 2o6bB1 ILE 56 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 2o6bB1 ILE 56 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2o6bB1 GLN 57 H 0.02 -0.11 0.06 -0.55 8.47 7.90 2o6bB1 GLN 57 HA 0.02 0.10 0.32 -0.75 4.36 4.05 2o6bB1 GLN 57 HB2 0.01 -0.06 0.16 -0.04 2.15 2.22 2o6bB1 GLN 57 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 2o6bB1 GLN 57 HG2 0.02 -0.10 0.09 -0.04 2.40 2.37 2o6bB1 GLN 57 HG3 0.01 0.03 0.06 -0.04 2.39 2.45 2o6bB1 GLN 57 HE21 0.01 0.02 -0.01 -0.04 6.97 6.96 2o6bB1 GLN 57 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2o6bB1 GLY 58 H 0.01 0.15 0.01 -0.55 8.43 8.05 2o6bB1 GLY 58 HA2 0.01 0.04 0.17 -0.51 4.01 3.73 2o6bB1 GLY 58 HA3 0.01 -0.25 -0.05 -0.51 4.01 3.22 2o6bB1 GLY 59 H 0.02 0.23 -0.56 -0.55 8.43 7.57 2o6bB1 GLY 59 HA2 0.01 -0.19 0.33 -0.51 4.01 3.66 2o6bB1 GLY 59 HA3 0.02 0.36 0.42 -0.51 4.01 4.31 2o6bB1 GLU 60 H 0.01 0.08 0.19 -0.55 8.60 8.33 2o6bB1 GLU 60 HA 0.02 0.12 0.75 -0.75 4.29 4.42 2o6bB1 VAL 61 H 0.02 0.03 0.05 -0.55 8.24 7.79 2o6bB1 VAL 61 HA 0.05 0.38 1.00 -0.75 4.13 4.81 2o6bB1 VAL 61 HB 0.03 -0.04 0.01 -0.04 2.12 2.07 2o6bB1 VAL 61 HG13 0.01 -0.03 0.04 -0.04 0.97 0.95 2o6bB1 VAL 61 HG23 0.10 0.03 -0.11 -0.04 0.95 0.94 2o6bB1 ILE 62 H 0.08 0.52 0.17 -0.55 8.25 8.48 2o6bB1 ILE 62 HA 0.07 0.09 0.70 -0.75 4.18 4.29 2o6bB1 ILE 62 HB 0.02 0.03 0.00 -0.04 1.89 1.90 2o6bB1 ILE 62 HG12 0.03 -0.02 -0.15 -0.04 1.49 1.31 2o6bB1 ILE 62 HG13 0.01 0.01 -0.34 -0.04 1.21 0.85 2o6bB1 ILE 62 HG23 0.03 0.00 -0.27 -0.04 0.93 0.65 2o6bB1 ILE 62 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 2o6bB1 GLY 63 H -0.08 0.11 0.07 -0.55 8.43 7.98 2o6bB1 GLY 63 HA2 -0.61 0.16 0.59 -0.51 4.01 3.64 2o6bB1 GLY 63 HA3 -0.92 -0.05 0.20 -0.51 4.01 2.74 2o6bB1 LEU 64 H -0.12 0.19 0.26 -0.55 8.37 8.15 2o6bB1 LEU 64 HA 0.08 0.19 0.92 -0.75 4.35 4.79 2o6bB1 LEU 64 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2o6bB1 LEU 64 HB3 0.04 0.02 -0.03 -0.04 1.64 1.62 2o6bB1 LEU 64 HG -0.01 0.02 -0.36 -0.04 1.64 1.25 2o6bB1 LEU 64 HD13 0.01 0.01 -0.08 -0.04 0.93 0.84 2o6bB1 LEU 64 HD23 0.02 0.06 -0.05 -0.04 0.89 0.87 2o6bB1 VAL 65 H 0.08 0.21 0.12 -0.55 8.24 8.10 2o6bB1 VAL 65 HA 0.15 0.33 0.97 -0.75 4.13 4.82 2o6bB1 VAL 65 HB 0.02 0.01 0.11 -0.04 2.12 2.22 2o6bB1 VAL 65 HG13 0.07 0.00 -0.18 -0.04 0.97 0.82 2o6bB1 VAL 65 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2o6bB1 VAL 66 H 0.09 0.38 0.31 -0.55 8.24 8.48 2o6bB1 VAL 66 HA 0.03 0.20 0.86 -0.75 4.13 4.47 2o6bB1 VAL 66 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 2o6bB1 VAL 66 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2o6bB1 VAL 66 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 2o6bB1 SER 67 H 0.10 0.16 0.27 -0.55 8.46 8.44 2o6bB1 SER 67 HA 0.04 0.15 0.38 -0.75 4.49 4.30 2o6bB1 SER 67 HB2 0.04 0.05 0.14 -0.04 3.95 4.15 2o6bB1 SER 67 HB3 0.04 0.03 -0.13 -0.04 3.93 3.84 2o6bB1 SER 68 H 0.05 0.35 0.24 -0.55 8.46 8.56 2o6bB1 SER 68 HA 0.24 0.14 0.69 -0.75 4.49 4.81 2o6bB1 SER 68 HB2 0.39 0.06 0.19 -0.04 3.95 4.55 2o6bB1 SER 68 HB3 0.17 -0.01 0.02 -0.04 3.93 4.07 2o6bB1 SER 69 H 0.32 0.66 0.44 -0.55 8.46 9.32 2o6bB1 SER 69 HA 0.29 0.08 0.54 -0.75 4.49 4.64 2o6bB1 SER 69 HB2 0.09 0.01 0.12 -0.04 3.95 4.12 2o6bB1 SER 69 HB3 0.10 0.14 -0.03 -0.04 3.93 4.10 2o6bB1 CYS 70 H 0.07 0.31 0.24 -0.55 8.50 8.57 2o6bB1 CYS 70 HA -0.12 0.16 0.96 -0.75 4.58 4.82 2o6bB1 CYS 70 HB2 -0.47 0.01 -0.34 -0.04 2.97 2.13 2o6bB1 CYS 70 HB3 -0.48 -0.02 -0.06 -0.04 2.97 2.36 2o6bB1 ASP 71 H -0.41 0.76 0.39 -0.55 8.40 8.59 2o6bB1 ASP 71 HA -0.43 0.16 1.08 -0.75 4.63 4.69 2o6bB1 ASP 71 HB2 -0.18 0.05 0.14 -0.04 2.71 2.68 2o6bB1 ASP 71 HB3 -0.10 0.05 0.02 -0.04 2.70 2.64 2o6bB1 TYR 72 H -0.25 0.19 0.17 -0.55 8.29 7.85 2o6bB1 TYR 72 HA -0.68 0.08 0.91 -0.75 4.56 4.12 2o6bB1 TYR 72 HB2 -0.21 0.02 0.09 -0.04 3.06 2.92 2o6bB1 TYR 72 HB3 -0.33 0.06 -0.01 -0.04 2.98 2.67 2o6bB1 TYR 72 HD2 -0.64 0.04 -0.01 -0.04 7.15 6.50 2o6bB1 TYR 72 HE2 -0.41 0.02 -0.02 -0.04 6.85 6.39 2o6bB1 PHE 73 H -0.31 0.54 0.45 -0.55 8.34 8.46 2o6bB1 PHE 73 HA -0.01 0.15 1.02 -0.75 4.62 5.03 2o6bB1 PHE 73 HB2 -0.03 0.15 0.09 -0.04 3.15 3.32 2o6bB1 PHE 73 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 2o6bB1 PHE 73 HD2 -0.05 0.11 -0.38 -0.04 7.28 6.93 2o6bB1 PHE 73 HE2 -0.06 -0.04 -0.18 -0.04 7.38 7.06 2o6bB1 PHE 73 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 2o6bB1 ALA 74 H 0.08 0.70 0.44 -0.55 8.40 9.06 2o6bB1 ALA 74 HA 0.03 0.17 0.84 -0.75 4.34 4.62 2o6bB1 ALA 74 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 2o6bB1 PRO 75 HA -0.03 0.08 0.50 -0.51 4.44 4.47 2o6bB1 PRO 75 HB2 -0.88 0.03 -0.11 -0.04 2.28 1.29 2o6bB1 PRO 75 HB3 -0.42 0.02 0.03 -0.04 2.02 1.61 2o6bB1 PRO 75 HG2 -0.25 0.05 0.04 -0.04 2.03 1.82 2o6bB1 PRO 75 HG3 -0.14 0.05 0.02 -0.04 2.03 1.92 2o6bB1 PRO 75 HD2 -0.08 0.10 0.20 -0.04 3.68 3.85 2o6bB1 PRO 75 HD3 -0.04 0.17 0.27 -0.04 3.65 4.00 2o6bB1 VAL 76 H 0.02 0.29 0.25 -0.55 8.24 8.25 2o6bB1 VAL 76 HA 0.04 0.17 0.70 -0.75 4.13 4.28 2o6bB1 VAL 76 HB 0.09 -0.05 -0.05 -0.04 2.12 2.06 2o6bB1 VAL 76 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 2o6bB1 VAL 76 HG23 0.10 0.04 -0.29 -0.04 0.95 0.76 2o6bB1 ALA 77 H 0.07 0.26 0.15 -0.55 8.40 8.33 2o6bB1 ALA 77 HA 0.12 -0.05 0.95 -0.75 4.34 4.61 2o6bB1 ALA 77 HB3 0.17 0.08 0.02 -0.04 1.41 1.64 2o6bB1 PHE 78 H 0.16 0.06 0.12 -0.55 8.34 8.12 2o6bB1 PHE 78 HA 0.02 0.07 0.57 -0.75 4.62 4.53 2o6bB1 PHE 78 HB2 -0.01 -0.06 0.06 -0.04 3.15 3.10 2o6bB1 PHE 78 HB3 -0.11 0.00 0.16 -0.04 3.06 3.06 2o6bB1 PHE 78 HD2 0.01 -0.02 -0.33 -0.04 7.28 6.90 2o6bB1 PHE 78 HE2 0.34 0.05 -0.10 -0.04 7.38 7.63 2o6bB1 PHE 78 HZ 0.23 0.01 -0.05 -0.04 7.32 7.47 2o6bB1 PRO 79 HA -0.84 -0.03 0.29 -0.51 4.44 3.36 2o6bB1 PRO 79 HB2 -0.37 0.03 0.11 -0.04 2.28 2.01 2o6bB1 PRO 79 HB3 -1.15 0.00 0.05 -0.04 2.02 0.88 2o6bB1 PRO 79 HG2 -0.20 0.02 -0.05 -0.04 2.03 1.76 2o6bB1 PRO 79 HG3 -0.27 0.03 0.06 -0.04 2.03 1.80 2o6bB1 PRO 79 HD2 -0.16 0.07 -0.00 -0.04 3.68 3.54 2o6bB1 PRO 79 HD3 -0.26 0.15 0.51 -0.04 3.65 4.02 2o6bB1 GLN 80 H -0.07 0.62 0.32 -0.55 8.47 8.79 2o6bB1 GLN 80 HA -0.04 0.04 0.27 -0.75 4.36 3.87 2o6bB1 GLN 80 HB2 0.01 -0.10 0.02 -0.04 2.15 2.04 2o6bB1 GLN 80 HB3 0.00 -0.03 0.09 -0.04 2.02 2.03 2o6bB1 GLN 80 HG2 -0.01 0.01 0.08 -0.04 2.40 2.44 2o6bB1 GLN 80 HG3 -0.01 0.25 0.17 -0.04 2.39 2.77 2o6bB1 GLN 80 HE21 0.03 0.05 0.03 -0.04 6.97 7.04 2o6bB1 GLN 80 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 2o6bB1 ARG 81 H -0.01 0.13 0.16 -0.55 8.46 8.19 2o6bB1 ARG 81 HA -0.00 0.17 0.84 -0.75 4.34 4.59 2o6bB1 ARG 81 HB2 -0.01 0.00 0.17 -0.04 1.90 2.03 2o6bB1 ARG 81 HB3 0.00 -0.05 0.29 -0.04 1.80 1.99 2o6bB1 ARG 81 HG2 0.00 0.09 -0.00 -0.04 1.67 1.72 2o6bB1 ARG 81 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 2o6bB1 ARG 81 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2o6bB1 ARG 81 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 2o6bB1 ILE 82 H -0.05 0.19 0.10 -0.55 8.25 7.94 2o6bB1 ILE 82 HA -0.03 0.11 0.50 -0.75 4.18 4.01 2o6bB1 GLU 83 H -0.02 0.28 0.27 -0.55 8.60 8.58 2o6bB1 GLU 83 HA -0.03 0.02 0.71 -0.75 4.29 4.22 2o6bB1 GLU 83 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2o6bB1 GLU 83 HB3 0.07 0.04 -0.17 -0.04 1.99 1.89 2o6bB1 GLU 83 HG2 0.26 -0.03 -0.61 -0.04 2.34 1.92 2o6bB1 GLU 83 HG3 0.15 0.04 -0.31 -0.04 2.34 2.18 2o6bB1 MET 84 H 0.03 1.14 0.39 -0.55 8.47 9.47 2o6bB1 MET 84 HA -0.00 0.11 0.81 -0.75 4.52 4.68 2o6bB1 MET 84 HB2 -0.01 0.01 0.19 -0.04 2.15 2.30 2o6bB1 MET 84 HB3 -0.02 0.07 -0.04 -0.04 2.03 2.00 2o6bB1 MET 84 HG2 -0.14 -0.14 -0.25 -0.04 2.63 2.06 2o6bB1 MET 84 HG3 -0.01 0.06 -0.09 -0.04 2.56 2.48 2o6bB1 MET 84 HE3 0.21 0.07 -0.16 -0.04 2.10 2.18 2o6bB1 GLY 85 H -0.09 0.63 0.50 -0.55 8.43 8.93 2o6bB1 GLY 85 HA2 -0.95 0.28 0.81 -0.51 4.01 3.64 2o6bB1 GLY 85 HA3 -0.52 -0.02 0.41 -0.51 4.01 3.37 2o6bB1 LEU 86 H -0.34 0.30 0.31 -0.55 8.37 8.10 2o6bB1 LEU 86 HA -0.06 0.21 0.98 -0.75 4.35 4.73 2o6bB1 LEU 86 HB2 -0.07 0.04 -0.31 -0.04 1.64 1.26 2o6bB1 LEU 86 HB3 -0.06 0.03 0.06 -0.04 1.64 1.62 2o6bB1 LEU 86 HG -0.13 0.00 -0.28 -0.04 1.64 1.19 2o6bB1 LEU 86 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 2o6bB1 LEU 86 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 2o6bB1 ARG 87 H 0.10 0.38 0.35 -0.55 8.46 8.74 2o6bB1 ARG 87 HA -0.00 0.15 0.78 -0.75 4.34 4.52 2o6bB1 ARG 87 HB2 0.01 -0.12 0.23 -0.04 1.90 1.98 2o6bB1 ARG 87 HB3 0.08 -0.03 0.07 -0.04 1.80 1.89 2o6bB1 ARG 87 HG2 -0.04 -0.06 -0.60 -0.04 1.67 0.93 2o6bB1 ARG 87 HG3 -0.05 0.27 0.11 -0.04 1.67 1.96 2o6bB1 ARG 87 HD2 -0.13 0.06 0.06 -0.04 3.22 3.17 2o6bB1 ARG 87 HD3 -0.30 0.02 0.05 -0.04 3.22 2.95 2o6bB1 VAL 88 H -0.03 0.39 0.02 -0.55 8.24 8.08 2o6bB1 VAL 88 HA -0.09 -0.02 0.79 -0.75 4.13 4.06 2o6bB1 VAL 88 HB -0.06 0.01 -0.07 -0.04 2.12 1.96 2o6bB1 VAL 88 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.71 2o6bB1 VAL 88 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 2o6bB1 ALA 89 H -0.09 0.55 0.34 -0.55 8.40 8.65 2o6bB1 ALA 89 HA -0.05 0.11 0.79 -0.75 4.34 4.44 2o6bB1 ALA 89 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.44 2o6bB1 ARG 90 H -0.05 0.02 0.12 -0.55 8.46 8.00 2o6bB1 ARG 90 HA -0.04 0.13 0.53 -0.75 4.34 4.21 2o6bB1 ARG 90 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 2o6bB1 ARG 90 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2o6bB1 ARG 90 HG2 -0.03 -0.33 0.05 -0.04 1.67 1.32 2o6bB1 ARG 90 HG3 -0.02 0.07 0.03 -0.04 1.67 1.70 2o6bB1 ARG 90 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2o6bB1 ARG 90 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.17 2o6bB1 LEU 91 H -0.03 0.11 -0.05 -0.55 8.37 7.85 2o6bB1 LEU 91 HA -0.05 -0.04 0.53 -0.75 4.35 4.04 2o6bB1 LEU 91 HB2 -0.07 0.20 0.03 -0.04 1.64 1.76 2o6bB1 LEU 91 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 2o6bB1 LEU 91 HG -0.03 0.04 0.06 -0.04 1.64 1.67 2o6bB1 LEU 91 HD13 -0.03 0.00 0.01 -0.04 0.93 0.86 2o6bB1 LEU 91 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2o6bB1 GLY 92 H -0.01 0.07 0.00 -0.55 8.43 7.95 2o6bB1 GLY 92 HA2 -0.00 0.13 0.64 -0.51 4.01 4.27 2o6bB1 GLY 92 HA3 0.01 -0.10 0.43 -0.51 4.01 3.84 2o6bB1 ASN 93 H 0.02 -0.04 0.23 -0.55 8.53 8.19 2o6bB1 ASN 93 HA -0.01 0.33 1.06 -0.75 4.76 5.38 2o6bB1 ASN 93 HB2 -0.01 -0.01 0.17 -0.04 2.88 3.00 2o6bB1 ASN 93 HB3 -0.01 0.11 -0.07 -0.04 2.79 2.78 2o6bB1 ASN 93 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 2o6bB1 ASN 93 HD22 0.01 -0.02 -0.32 -0.04 7.74 7.37 2o6bB1 SER 94 H 0.04 -0.07 0.20 -0.55 8.46 8.09 2o6bB1 SER 94 HA 0.09 0.36 0.75 -0.75 4.49 4.94 2o6bB1 SER 94 HB2 0.08 0.02 0.31 -0.04 3.95 4.32 2o6bB1 SER 94 HB3 0.04 -0.08 -0.01 -0.04 3.93 3.84 2o6bB1 SER 95 H 0.11 0.28 -0.14 -0.55 8.46 8.16 2o6bB1 SER 95 HA 0.14 0.30 0.90 -0.75 4.49 5.08 2o6bB1 SER 95 HB2 0.06 0.14 -0.16 -0.04 3.95 3.95 2o6bB1 SER 95 HB3 0.05 -0.25 -0.03 -0.04 3.93 3.66 2o6bB1 VAL 96 H 0.06 0.80 0.37 -0.55 8.24 8.92 2o6bB1 VAL 96 HA -0.06 0.04 0.42 -0.75 4.13 3.78 2o6bB1 VAL 96 HB 0.01 0.10 -0.04 -0.04 2.12 2.15 2o6bB1 VAL 96 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 2o6bB1 VAL 96 HG23 -0.38 0.07 0.06 -0.04 0.95 0.66 2o6bB1 GLN 97 H -0.32 0.45 0.11 -0.55 8.47 8.17 2o6bB1 GLN 97 HA -0.23 0.16 1.00 -0.75 4.36 4.54 2o6bB1 GLN 97 HB2 -0.07 0.04 -0.12 -0.04 2.15 1.96 2o6bB1 GLN 97 HB3 -0.10 -0.06 -0.03 -0.04 2.02 1.78 2o6bB1 GLN 97 HG2 -0.07 -0.10 -0.18 -0.04 2.40 2.00 2o6bB1 GLN 97 HG3 -0.06 0.15 -0.08 -0.04 2.39 2.36 2o6bB1 GLN 97 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 2o6bB1 GLN 97 HE22 -0.00 0.07 -0.05 -0.04 7.69 7.67 2o6bB1 TYR 98 H -0.12 0.71 0.44 -0.55 8.29 8.77 2o6bB1 TYR 98 HA -0.12 0.16 0.73 -0.75 4.56 4.58 2o6bB1 TYR 98 HB2 -0.46 -0.09 0.02 -0.04 3.06 2.49 2o6bB1 TYR 98 HB3 -0.19 0.05 0.00 -0.04 2.98 2.80 2o6bB1 TYR 98 HD2 -0.52 0.20 -0.07 -0.04 7.15 6.72 2o6bB1 TYR 98 HE2 -0.14 -0.03 -0.13 -0.04 6.85 6.52 2o6bB1 GLU 99 H 0.07 0.67 0.40 -0.55 8.60 9.19 2o6bB1 GLU 99 HA 0.00 0.16 1.17 -0.75 4.29 4.87 2o6bB1 GLU 99 HB2 0.11 0.10 0.21 -0.04 2.09 2.47 2o6bB1 GLU 99 HB3 0.19 0.01 0.04 -0.04 1.99 2.19 2o6bB1 GLU 99 HG2 -0.00 -0.09 -0.30 -0.04 2.34 1.91 2o6bB1 GLU 99 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 2o6bB1 LEU 100 H -0.24 0.69 0.32 -0.55 8.37 8.59 2o6bB1 LEU 100 HA -0.30 0.44 1.15 -0.75 4.35 4.88 2o6bB1 LEU 100 HB2 -1.34 -0.11 -0.04 -0.04 1.64 0.11 2o6bB1 LEU 100 HB3 -0.62 0.03 -0.02 -0.04 1.64 0.99 2o6bB1 LEU 100 HG -0.34 -0.05 -0.10 -0.04 1.64 1.11 2o6bB1 LEU 100 HD13 -0.11 0.06 -0.09 -0.04 0.93 0.75 2o6bB1 LEU 100 HD23 -0.11 -0.05 -0.28 -0.04 0.89 0.41 2o6bB1 ALA 101 H -0.49 0.56 0.31 -0.55 8.40 8.23 2o6bB1 ALA 101 HA -0.24 0.06 0.77 -0.75 4.34 4.18 2o6bB1 ALA 101 HB3 -0.53 0.03 0.03 -0.04 1.41 0.89 2o6bB1 LEU 102 H -0.21 0.53 0.27 -0.55 8.37 8.41 2o6bB1 LEU 102 HA -0.10 0.23 1.01 -0.75 4.35 4.74 2o6bB1 LEU 102 HB2 0.14 0.00 -0.05 -0.04 1.64 1.69 2o6bB1 LEU 102 HB3 0.07 -0.13 0.14 -0.04 1.64 1.68 2o6bB1 LEU 102 HG -0.04 0.07 -0.19 -0.04 1.64 1.44 2o6bB1 LEU 102 HD13 -0.25 0.00 -0.15 -0.04 0.93 0.49 2o6bB1 LEU 102 HD23 0.18 -0.02 -0.15 -0.04 0.89 0.85 2o6bB1 PHE 103 H 0.11 0.89 0.41 -0.55 8.34 9.20 2o6bB1 PHE 103 HA 0.06 0.09 1.05 -0.75 4.62 5.06 2o6bB1 PHE 103 HB2 0.08 0.02 0.04 -0.04 3.15 3.25 2o6bB1 PHE 103 HB3 0.06 0.19 -0.06 -0.04 3.06 3.21 2o6bB1 PHE 103 HD2 0.07 0.11 -0.32 -0.04 7.28 7.10 2o6bB1 PHE 103 HE2 -0.07 0.05 -0.20 -0.04 7.38 7.12 2o6bB1 PHE 103 HZ 0.19 -0.01 -0.46 -0.04 7.32 7.00 2o6bB1 LEU 104 H 0.13 0.17 0.10 -0.55 8.37 8.22 2o6bB1 LEU 104 HA 0.05 0.03 0.57 -0.75 4.35 4.25 2o6bB1 LEU 104 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 2o6bB1 LEU 104 HB3 0.07 0.07 -0.19 -0.04 1.64 1.54 2o6bB1 LEU 104 HG 0.03 -0.04 -0.01 -0.04 1.64 1.57 2o6bB1 LEU 104 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2o6bB1 LEU 104 HD23 0.03 0.03 -0.06 -0.04 0.89 0.86 2o6bB1 GLU 105 H 0.03 0.29 0.16 -0.55 8.60 8.55 2o6bB1 GLU 105 HA 0.03 0.03 0.59 -0.75 4.29 4.19 2o6bB1 GLU 105 HB2 0.01 0.00 0.21 -0.04 2.09 2.27 2o6bB1 GLU 105 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.86 2o6bB1 GLU 105 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 2o6bB1 GLU 105 HG3 0.02 0.16 -0.02 -0.04 2.34 2.46 2o6bB1 GLY 106 H -0.01 0.09 0.15 -0.55 8.43 8.12 2o6bB1 GLY 106 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 2o6bB1 GLY 106 HA3 0.00 0.05 0.58 -0.51 4.01 4.13 2o6bB1 GLN 107 H 0.04 0.37 0.09 -0.55 8.47 8.42 2o6bB1 GLN 107 HA 0.05 0.08 0.42 -0.75 4.36 4.15 2o6bB1 GLN 107 HB2 0.16 0.07 0.01 -0.04 2.15 2.35 2o6bB1 GLN 107 HB3 0.10 -0.08 0.08 -0.04 2.02 2.08 2o6bB1 GLN 107 HG2 0.06 0.01 -0.69 -0.04 2.40 1.75 2o6bB1 GLN 107 HG3 0.07 -0.06 -0.09 -0.04 2.39 2.27 2o6bB1 GLN 107 HE21 0.03 -0.13 0.07 -0.04 6.97 6.89 2o6bB1 GLN 107 HE22 0.03 0.29 -0.05 -0.04 7.69 7.91 2o6bB1 ARG 108 H 0.05 0.14 0.13 -0.55 8.46 8.23 2o6bB1 ARG 108 HA -0.01 0.08 0.63 -0.75 4.34 4.29 2o6bB1 ARG 108 HB2 0.04 0.03 0.11 -0.04 1.90 2.03 2o6bB1 ARG 108 HB3 0.03 -0.02 0.09 -0.04 1.80 1.85 2o6bB1 ARG 108 HG2 -0.02 0.00 0.02 -0.04 1.67 1.64 2o6bB1 ARG 108 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.61 2o6bB1 ARG 108 HD2 -0.00 0.02 0.00 -0.04 3.22 3.19 2o6bB1 ARG 108 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2o6bB1 GLU 109 H 0.12 -0.03 -0.02 -0.55 8.60 8.13 2o6bB1 GLU 109 HA 0.20 0.32 0.71 -0.75 4.29 4.76 2o6bB1 GLU 109 HB2 0.08 -0.13 0.11 -0.04 2.09 2.11 2o6bB1 GLU 109 HB3 0.08 0.15 -0.05 -0.04 1.99 2.13 2o6bB1 GLU 109 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 2o6bB1 GLU 109 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 2o6bB1 ALA 110 H 0.24 0.54 0.10 -0.55 8.40 8.73 2o6bB1 ALA 110 HA -0.63 0.05 0.44 -0.75 4.34 3.46 2o6bB1 ALA 110 HB3 -0.19 0.01 -0.05 -0.04 1.41 1.14 2o6bB1 CYS 111 H -0.17 0.74 0.46 -0.55 8.50 8.98 2o6bB1 CYS 111 HA 0.11 0.12 0.81 -0.75 4.58 4.86 2o6bB1 CYS 111 HB2 0.02 0.03 0.10 -0.04 2.97 3.08 2o6bB1 CYS 111 HB3 0.08 0.04 -0.07 -0.04 2.97 2.98 2o6bB1 ALA 112 H -0.11 0.22 0.33 -0.55 8.40 8.29 2o6bB1 ALA 112 HA -0.91 0.17 0.29 -0.75 4.34 3.14 2o6bB1 ALA 112 HB3 -0.59 0.02 0.16 -0.04 1.41 0.95 2o6bB1 ALA 113 H -0.53 0.59 0.34 -0.55 8.40 8.26 2o6bB1 ALA 113 HA -0.12 0.09 0.86 -0.75 4.34 4.42 2o6bB1 ALA 113 HB3 0.12 0.04 -0.01 -0.04 1.41 1.51 2o6bB1 GLY 114 H -0.16 1.06 0.48 -0.55 8.43 9.28 2o6bB1 GLY 114 HA2 -0.02 0.08 0.88 -0.51 4.01 4.43 2o6bB1 GLY 114 HA3 0.06 0.02 0.41 -0.51 4.01 3.98 2o6bB1 ARG 115 H 0.11 0.61 0.46 -0.55 8.46 9.09 2o6bB1 ARG 115 HA -0.02 0.16 1.04 -0.75 4.34 4.77 2o6bB1 ARG 115 HB2 0.03 0.16 0.22 -0.04 1.90 2.27 2o6bB1 ARG 115 HB3 0.02 0.01 -0.08 -0.04 1.80 1.72 2o6bB1 ARG 115 HG2 0.08 -0.06 0.05 -0.04 1.67 1.70 2o6bB1 ARG 115 HG3 0.08 -0.04 -0.18 -0.04 1.67 1.50 2o6bB1 PHE 116 H 0.02 0.39 0.32 -0.55 8.34 8.52 2o6bB1 PHE 116 HA 0.07 0.12 0.20 -0.75 4.62 4.25 2o6bB1 PHE 116 HB2 0.06 0.22 0.43 -0.04 3.15 3.82 2o6bB1 PHE 116 HB3 0.16 0.07 0.37 -0.04 3.06 3.62 2o6bB1 PHE 116 HD2 -0.08 0.02 -0.21 -0.04 7.28 6.97 2o6bB1 PHE 116 HE2 -0.42 0.02 -0.24 -0.04 7.38 6.70 2o6bB1 PHE 116 HZ -0.37 -0.02 -0.19 -0.04 7.32 6.69 2o6bB1 VAL 117 H 0.24 0.49 0.36 -0.55 8.24 8.78 2o6bB1 VAL 117 HA -0.07 0.16 1.13 -0.75 4.13 4.59 2o6bB1 VAL 117 HB 0.07 -0.07 0.21 -0.04 2.12 2.29 2o6bB1 VAL 117 HG13 0.03 0.04 -0.09 -0.04 0.97 0.90 2o6bB1 VAL 117 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 2o6bB1 HIS 118 H 0.07 0.15 0.15 -0.55 8.41 8.23 2o6bB1 HIS 118 HA -0.02 0.47 1.06 -0.75 4.63 5.39 2o6bB1 HIS 118 HB2 0.19 -0.03 0.03 -0.04 3.26 3.41 2o6bB1 HIS 118 HB3 -0.59 -0.01 -0.14 -0.04 3.20 2.41 2o6bB1 HIS 118 HD2 -0.04 0.19 -0.27 -0.04 6.97 6.81 2o6bB1 HIS 118 HE1 0.08 -0.01 -0.14 -0.04 7.75 7.64 2o6bB1 VAL 119 H -0.06 0.31 0.31 -0.55 8.24 8.24 2o6bB1 VAL 119 HA 0.02 0.17 1.01 -0.75 4.13 4.57 2o6bB1 VAL 119 HB -0.00 -0.04 0.15 -0.04 2.12 2.19 2o6bB1 VAL 119 HG13 0.03 0.03 -0.14 -0.04 0.97 0.85 2o6bB1 VAL 119 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 2o6bB1 PHE 120 H 0.27 0.35 0.06 -0.55 8.34 8.47 2o6bB1 PHE 120 HA -0.01 0.21 0.67 -0.75 4.62 4.74 2o6bB1 PHE 120 HB2 0.00 0.05 -0.08 -0.04 3.15 3.08 2o6bB1 PHE 120 HB3 -0.01 0.03 -0.10 -0.04 3.06 2.93 2o6bB1 PHE 120 HD2 -0.02 0.04 -0.38 -0.04 7.28 6.88 2o6bB1 PHE 120 HE2 -0.03 0.00 -0.23 -0.04 7.38 7.08 2o6bB1 PHE 120 HZ 0.10 0.01 -0.17 -0.04 7.32 7.21 2o6bB1 VAL 121 H 0.10 0.52 0.27 -0.55 8.24 8.58 2o6bB1 VAL 121 HA 0.07 0.14 0.46 -0.75 4.13 4.04 2o6bB1 VAL 121 HB 0.03 -0.07 -0.49 -0.04 2.12 1.55 2o6bB1 VAL 121 HG13 0.03 0.03 -0.45 -0.04 0.97 0.53 2o6bB1 VAL 121 HG23 0.02 0.05 -0.29 -0.04 0.95 0.69 2o6bB1 GLU 122 H 0.04 0.50 0.08 -0.55 8.60 8.67 2o6bB1 GLU 122 HA 0.03 0.22 0.75 -0.75 4.29 4.54 2o6bB1 GLU 122 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 2o6bB1 GLU 122 HB3 0.02 -0.18 0.16 -0.04 1.99 1.95 2o6bB1 GLU 122 HG2 0.02 0.08 0.13 -0.04 2.34 2.53 2o6bB1 GLU 122 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 2o6bB1 ARG 123 H 0.02 0.77 0.29 -0.55 8.46 8.99 2o6bB1 ARG 123 HA 0.02 0.05 0.13 -0.75 4.34 3.80 2o6bB1 ARG 123 HB2 0.02 0.11 -0.05 -0.04 1.90 1.94 2o6bB1 ARG 123 HB3 0.02 -0.14 0.17 -0.04 1.80 1.81 2o6bB1 ARG 123 HG2 0.01 -0.05 -0.14 -0.04 1.67 1.46 2o6bB1 ARG 123 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.54 2o6bB1 ARG 123 HD2 0.02 0.39 -0.03 -0.04 3.22 3.55 2o6bB1 ARG 123 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.08 2o6bB1 ARG 124 H 0.02 0.07 0.02 -0.55 8.46 8.01 2o6bB1 ARG 124 HA 0.01 0.10 0.32 -0.75 4.34 4.02 2o6bB1 ARG 124 HB2 0.01 -0.05 0.10 -0.04 1.90 1.91 2o6bB1 ARG 124 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2o6bB1 SER 125 H 0.01 0.01 -0.21 -0.55 8.46 7.73 2o6bB1 SER 125 HA 0.01 0.11 0.35 -0.75 4.49 4.20 2o6bB1 SER 125 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2o6bB1 SER 125 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 2o6bB1 SER 126 H 0.02 0.40 -0.36 -0.55 8.46 7.98 2o6bB1 SER 126 HA 0.02 0.10 0.21 -0.75 4.49 4.06 2o6bB1 SER 126 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 2o6bB1 SER 126 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 2o6bB1 ARG 127 H 0.02 -0.05 -0.31 -0.55 8.46 7.57 2o6bB1 ARG 127 HA 0.02 0.20 0.80 -0.75 4.34 4.61 2o6bB1 ARG 127 HB2 0.02 -0.13 0.06 -0.04 1.90 1.81 2o6bB1 ARG 127 HB3 0.02 0.05 0.00 -0.04 1.80 1.83 2o6bB1 PRO 128 HA 0.05 0.31 0.43 -0.51 4.44 4.73 2o6bB1 PRO 128 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.21 2o6bB1 PRO 128 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 2o6bB1 PRO 128 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2o6bB1 PRO 128 HG3 0.03 0.06 0.10 -0.04 2.03 2.19 2o6bB1 PRO 128 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 2o6bB1 PRO 128 HD3 0.02 0.29 0.27 -0.04 3.65 4.19 2o6bB1 VAL 129 H 0.08 0.41 0.26 -0.55 8.24 8.44 2o6bB1 VAL 129 HA 0.03 0.07 0.55 -0.75 4.13 4.02 2o6bB1 VAL 129 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 2o6bB1 VAL 129 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 2o6bB1 VAL 129 HG23 0.07 0.06 -0.43 -0.04 0.95 0.60 2o6bB1 ALA 130 H 0.01 0.08 0.10 -0.55 8.40 8.04 2o6bB1 ALA 130 HA 0.00 0.25 0.71 -0.75 4.34 4.55 2o6bB1 ALA 130 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2o6bB1 ILE 131 H -0.05 0.83 0.36 -0.55 8.25 8.84 2o6bB1 ILE 131 HA -0.25 0.05 0.55 -0.75 4.18 3.78 2o6bB1 ILE 131 HB -0.13 0.02 0.15 -0.04 1.89 1.89 2o6bB1 ILE 131 HG12 -0.60 -0.04 -0.19 -0.04 1.49 0.62 2o6bB1 ILE 131 HG13 -0.06 0.10 -0.25 -0.04 1.21 0.97 2o6bB1 ILE 131 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.45 2o6bB1 ILE 131 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.57 2o6bB1 PRO 132 HA -0.05 0.09 0.33 -0.51 4.44 4.30 2o6bB1 PRO 132 HB2 -0.06 -0.07 0.03 -0.04 2.28 2.14 2o6bB1 PRO 132 HB3 -0.04 0.08 0.12 -0.04 2.02 2.13 2o6bB1 PRO 132 HG2 -0.12 -0.09 0.07 -0.04 2.03 1.85 2o6bB1 PRO 132 HG3 -0.06 0.07 0.07 -0.04 2.03 2.06 2o6bB1 PRO 132 HD2 -0.26 0.02 0.20 -0.04 3.68 3.59 2o6bB1 PRO 132 HD3 -0.09 0.30 0.21 -0.04 3.65 4.03 2o6bB1 GLN 133 H -0.04 0.14 0.16 -0.55 8.47 8.18 2o6bB1 GLN 133 HA -0.05 0.13 0.24 -0.75 4.36 3.93 2o6bB1 GLN 133 HB2 -0.03 0.01 0.15 -0.04 2.15 2.25 2o6bB1 GLN 133 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2o6bB1 GLN 133 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 2o6bB1 GLN 133 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.25 2o6bB1 GLN 133 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.90 2o6bB1 GLN 133 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 2o6bB1 GLU 134 H -0.05 0.05 -0.13 -0.55 8.60 7.93 2o6bB1 GLU 134 HA -0.04 0.09 0.40 -0.75 4.29 3.98 2o6bB1 GLU 134 HB2 -0.05 0.29 -0.04 -0.04 2.09 2.24 2o6bB1 GLU 134 HB3 -0.04 0.04 0.05 -0.04 1.99 2.00 2o6bB1 GLU 134 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 2o6bB1 GLU 134 HG3 -0.04 -0.21 0.10 -0.04 2.34 2.15 2o6bB1 LEU 135 H -0.09 0.09 -0.15 -0.55 8.37 7.67 2o6bB1 LEU 135 HA -0.08 0.03 0.54 -0.75 4.35 4.09 2o6bB1 LEU 135 HB2 -0.21 0.09 0.10 -0.04 1.64 1.57 2o6bB1 LEU 135 HB3 -0.29 -0.02 -0.07 -0.04 1.64 1.22 2o6bB1 ARG 136 H -0.13 0.46 -0.13 -0.55 8.46 8.11 2o6bB1 ARG 136 HA -0.07 -0.04 0.32 -0.75 4.34 3.79 2o6bB1 ARG 136 HB2 -0.09 0.00 0.01 -0.04 1.90 1.79 2o6bB1 ARG 136 HB3 -0.07 0.09 -0.01 -0.04 1.80 1.77 2o6bB1 ARG 136 HG2 -0.03 0.04 -0.24 -0.04 1.67 1.39 2o6bB1 ARG 136 HG3 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2o6bB1 ARG 136 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2o6bB1 ARG 136 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2o6bB1 ASP 137 H -0.04 0.39 -0.55 -0.55 8.40 7.65 2o6bB1 ASP 137 HA -0.01 -0.01 0.43 -0.75 4.63 4.28 2o6bB1 ALA 138 H -0.02 0.55 0.13 -0.55 8.40 8.51 2o6bB1 ALA 138 HA 0.06 0.03 0.43 -0.75 4.34 4.11 2o6bB1 ALA 138 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.25 2o6bB1 LEU 139 H 0.04 1.04 -0.08 -0.55 8.37 8.82 2o6bB1 LEU 139 HA 0.17 -0.04 0.33 -0.75 4.35 4.06 2o6bB1 LEU 139 HB2 -0.01 0.07 -0.05 -0.04 1.64 1.61 2o6bB1 LEU 139 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.52 2o6bB1 ALA 140 H 0.01 0.64 -0.08 -0.55 8.40 8.42 2o6bB1 ALA 140 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 2o6bB1 ALA 140 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 2o6bB1 ALA 141 H 0.05 0.42 -0.34 -0.55 8.40 7.98 2o6bB1 ALA 141 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 2o6bB1 ALA 141 HB3 0.09 0.05 0.13 -0.04 1.41 1.64 2o6bB1 LEU 142 H 0.02 0.37 -0.62 -0.55 8.37 7.59 2o6bB1 LEU 142 HA -0.01 0.22 1.02 -0.75 4.35 4.83 2o6bB1 LEU 142 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 2o6bB1 LEU 142 HB3 -0.07 -0.21 0.20 -0.04 1.64 1.52 2o6bB1 LEU 142 HG -0.11 0.19 -0.10 -0.04 1.64 1.57 2o6bB1 LEU 142 HD13 -0.62 -0.04 -0.12 -0.04 0.93 0.11 2o6bB1 LEU 142 HD23 -0.14 0.03 -0.20 -0.04 0.89 0.53 2o6bB1 GLN 143 H -0.01 0.23 0.15 -0.55 8.47 8.30 2o6bB1 GLN 143 HA -0.03 0.13 0.61 -0.75 4.36 4.32 2o6bB1 GLN 143 HB2 -0.01 0.16 0.18 -0.04 2.15 2.43 2o6bB1 GLN 143 HB3 -0.02 -0.11 0.01 -0.04 2.02 1.87 2o6bB1 GLN 143 HG2 -0.03 -0.05 0.14 -0.04 2.40 2.42 2o6bB1 GLN 143 HG3 -0.02 -0.04 0.15 -0.04 2.39 2.43 2o6bB1 GLN 143 HE21 -0.03 -0.01 0.04 -0.04 6.97 6.92 2o6bB1 GLN 143 HE22 -0.03 -0.04 0.13 -0.04 7.69 7.71 2o6bB1 SER 144 H -0.04 0.17 0.18 -0.55 8.46 8.23 2o6bB1 SER 144 HA -0.04 0.13 0.10 -0.75 4.49 3.93 2o6bB1 SER 144 HB2 -0.05 0.01 0.10 -0.04 3.95 3.96 2o6bB1 SER 144 HB3 -0.05 0.04 0.17 -0.04 3.93 4.05