============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 11 0.900 18.111 -16.496 14.803 -99.200 -91.000 TYR 13 0.840 12.177 -5.649 10.585 -99.200 -91.000 PHE 15 1.000 14.765 -15.529 8.165 -99.200 -91.000 TYR 33 0.840 2.426 -15.298 21.522 -99.200 -91.000 HIS 41 0.900 9.446 -8.721 5.515 -99.200 -91.000 PHE 43 1.000 1.069 -12.173 5.666 -99.200 -91.000 HIS 45 0.900 3.777 -17.092 0.425 -99.200 -91.000 PHE 46 1.000 1.435 -16.903 -2.727 -99.200 -91.000 HIS 49 0.900 -4.974 -16.717 -1.070 -99.200 -91.000 TYR 52 0.840 4.497 -16.457 8.701 -99.200 -91.000 PHE 69 1.000 22.187 -20.428 21.618 -99.200 -91.000 TYR 79 0.840 24.628 -25.367 10.397 -99.200 -91.000 PHE 80 1.000 17.264 -25.968 15.107 -99.200 -91.000 PHE 88 1.000 5.170 -26.645 5.367 -99.200 -91.000 TYR 100 0.840 6.587 -20.355 16.286 -99.200 -91.000 TRP 110 1.040 20.544 -30.278 22.216 -99.200 -91.000 TRP6 110 1.020 19.388 -30.661 24.235 -99.200 -91.000 PHE 112 1.000 15.307 -29.153 19.513 -99.200 -91.000 PHE 117 1.000 -0.443 -27.541 17.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6xB1 ILE 2 HA -0.01 -0.14 0.26 -0.75 4.18 3.53 3d6xB1 ILE 2 HB -0.02 -0.04 0.04 -0.04 1.89 1.83 3d6xB1 ILE 2 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 3d6xB1 ILE 2 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.15 3d6xB1 ILE 2 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 3d6xB1 ILE 2 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 3d6xB1 ASP 3 H -0.02 0.05 0.12 -0.55 8.40 8.01 3d6xB1 ASP 3 HA -0.04 0.16 0.77 -0.75 4.63 4.76 3d6xB1 ASP 3 HB2 -0.02 -0.07 0.23 -0.04 2.71 2.81 3d6xB1 ASP 3 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 3d6xB1 VAL 4 H -0.03 0.12 0.19 -0.55 8.24 7.97 3d6xB1 VAL 4 HA -0.04 0.12 0.16 -0.75 4.13 3.62 3d6xB1 VAL 4 HB -0.02 -0.03 0.18 -0.04 2.12 2.21 3d6xB1 VAL 4 HG13 -0.02 0.02 0.12 -0.04 0.97 1.06 3d6xB1 VAL 4 HG23 -0.03 0.13 0.23 -0.04 0.95 1.24 3d6xB1 GLN 6 HA -0.02 -0.02 0.30 -0.75 4.36 3.86 3d6xB1 GLN 6 HB2 -0.02 0.07 0.04 -0.04 2.15 2.20 3d6xB1 GLN 6 HB3 -0.02 0.05 -0.04 -0.04 2.02 1.97 3d6xB1 GLN 6 HG2 -0.01 0.03 0.06 -0.04 2.40 2.43 3d6xB1 GLN 6 HG3 -0.01 -0.07 0.08 -0.04 2.39 2.35 3d6xB1 GLN 6 HE21 -0.00 0.03 0.03 -0.04 6.97 6.98 3d6xB1 GLN 6 HE22 -0.01 0.02 0.02 -0.04 7.69 7.69 3d6xB1 ILE 7 H -0.03 0.61 -0.52 -0.55 8.25 7.77 3d6xB1 ILE 7 HA -0.04 0.01 0.44 -0.75 4.18 3.84 3d6xB1 ILE 7 HB -0.04 0.07 0.02 -0.04 1.89 1.91 3d6xB1 ILE 7 HG12 -0.05 -0.05 -0.10 -0.04 1.49 1.25 3d6xB1 ILE 7 HG13 -0.04 0.13 -0.17 -0.04 1.21 1.09 3d6xB1 ILE 7 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3d6xB1 ILE 7 HD13 -0.07 -0.03 -0.38 -0.04 0.88 0.37 3d6xB1 GLN 8 H -0.02 0.59 0.24 -0.55 8.47 8.74 3d6xB1 GLN 8 HA -0.00 0.16 0.44 -0.75 4.36 4.20 3d6xB1 GLN 8 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 3d6xB1 GLN 8 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 3d6xB1 GLN 8 HG2 0.03 0.16 0.08 -0.04 2.40 2.63 3d6xB1 GLN 8 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 3d6xB1 GLN 8 HE21 0.01 -0.13 0.04 -0.04 6.97 6.85 3d6xB1 GLN 8 HE22 -0.00 0.28 0.11 -0.04 7.69 8.04 3d6xB1 GLU 9 H -0.03 0.28 -0.73 -0.55 8.60 7.57 3d6xB1 GLU 9 HA -0.04 0.06 0.58 -0.75 4.29 4.14 3d6xB1 GLU 9 HB2 -0.03 0.14 0.15 -0.04 2.09 2.31 3d6xB1 GLU 9 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.90 3d6xB1 GLU 9 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 3d6xB1 GLU 9 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.15 3d6xB1 ILE 10 H -0.07 0.39 -0.16 -0.55 8.25 7.87 3d6xB1 ILE 10 HA -0.21 0.07 0.65 -0.75 4.18 3.94 3d6xB1 ILE 10 HB -0.06 0.02 0.23 -0.04 1.89 2.04 3d6xB1 ILE 10 HG12 -0.05 0.02 -0.06 -0.04 1.49 1.36 3d6xB1 ILE 10 HG13 -0.06 -0.03 -0.15 -0.04 1.21 0.94 3d6xB1 ILE 10 HG23 -0.06 -0.03 -0.19 -0.04 0.93 0.62 3d6xB1 ILE 10 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 3d6xB1 LEU 11 H -0.06 0.59 0.23 -0.55 8.37 8.58 3d6xB1 LEU 11 HA -0.01 0.09 0.56 -0.75 4.35 4.24 3d6xB1 LEU 11 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 3d6xB1 LEU 11 HB3 0.05 -0.19 0.02 -0.04 1.64 1.48 3d6xB1 LEU 11 HG -0.04 -0.00 0.02 -0.04 1.64 1.58 3d6xB1 LEU 11 HD13 -0.25 -0.00 -0.05 -0.04 0.93 0.58 3d6xB1 LEU 11 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 3d6xB1 PRO 12 HA 0.01 0.21 0.59 -0.51 4.44 4.74 3d6xB1 PRO 12 HB2 -0.02 -0.05 -0.02 -0.04 2.28 2.15 3d6xB1 PRO 12 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 3d6xB1 PRO 12 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 3d6xB1 PRO 12 HG3 0.06 0.07 0.11 -0.04 2.03 2.22 3d6xB1 PRO 12 HD2 0.60 -0.01 0.23 -0.04 3.68 4.46 3d6xB1 PRO 12 HD3 0.13 0.21 0.29 -0.04 3.65 4.24 3d6xB1 HIS 13 H 0.54 0.03 -0.18 -0.55 8.41 8.25 3d6xB1 HIS 13 HA 0.05 -0.01 0.30 -0.75 4.63 4.23 3d6xB1 HIS 13 HB2 0.04 -0.06 -0.03 -0.04 3.26 3.17 3d6xB1 HIS 13 HB3 0.10 0.13 -0.08 -0.04 3.20 3.30 3d6xB1 HIS 13 HD2 0.17 0.14 0.07 -0.04 6.97 7.30 3d6xB1 HIS 13 HE1 0.15 0.04 0.05 -0.04 7.75 7.95 3d6xB1 ARG 14 H 0.10 0.13 0.11 -0.55 8.46 8.26 3d6xB1 ARG 14 HA 0.10 0.20 0.79 -0.75 4.34 4.68 3d6xB1 ARG 14 HB2 0.06 -0.01 0.03 -0.04 1.90 1.94 3d6xB1 ARG 14 HB3 0.09 -0.04 0.15 -0.04 1.80 1.96 3d6xB1 ARG 14 HG2 0.04 0.21 -0.29 -0.04 1.67 1.60 3d6xB1 ARG 14 HG3 0.04 -0.06 -0.02 -0.04 1.67 1.59 3d6xB1 ARG 14 HD2 0.05 -0.15 0.08 -0.04 3.22 3.17 3d6xB1 ARG 14 HD3 0.06 0.33 0.14 -0.04 3.22 3.71 3d6xB1 TYR 15 H 0.20 0.17 0.14 -0.55 8.29 8.26 3d6xB1 TYR 15 HA 0.06 -0.10 0.59 -0.75 4.56 4.36 3d6xB1 TYR 15 HB2 0.03 0.04 0.15 -0.04 3.06 3.23 3d6xB1 TYR 15 HB3 0.02 0.02 0.15 -0.04 2.98 3.13 3d6xB1 TYR 15 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 3d6xB1 TYR 15 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 3d6xB1 PRO 16 HA -0.75 -0.01 0.35 -0.51 4.44 3.52 3d6xB1 PRO 16 HB2 -0.27 0.04 0.15 -0.04 2.28 2.16 3d6xB1 PRO 16 HB3 -0.97 -0.01 0.14 -0.04 2.02 1.13 3d6xB1 PRO 16 HG2 -0.29 0.04 0.06 -0.04 2.03 1.79 3d6xB1 PRO 16 HG3 -0.59 0.02 0.04 -0.04 2.03 1.45 3d6xB1 PRO 16 HD2 -0.13 0.08 0.08 -0.04 3.68 3.68 3d6xB1 PRO 16 HD3 -0.18 0.22 0.61 -0.04 3.65 4.26 3d6xB1 PHE 17 H 0.10 0.78 0.28 -0.55 8.34 8.94 3d6xB1 PHE 17 HA 0.00 0.20 0.87 -0.75 4.62 4.94 3d6xB1 PHE 17 HB2 -0.05 -0.04 -0.17 -0.04 3.15 2.85 3d6xB1 PHE 17 HB3 0.01 0.01 0.10 -0.04 3.06 3.13 3d6xB1 PHE 17 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 3d6xB1 PHE 17 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 3d6xB1 PHE 17 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 3d6xB1 LEU 18 H 0.08 0.05 -0.25 -0.55 8.37 7.70 3d6xB1 LEU 18 HA 0.05 0.15 0.66 -0.75 4.35 4.46 3d6xB1 LEU 18 HB2 0.11 -0.02 -0.42 -0.04 1.64 1.26 3d6xB1 LEU 18 HB3 0.10 -0.07 -0.01 -0.04 1.64 1.61 3d6xB1 LEU 18 HG 0.02 0.01 -0.16 -0.04 1.64 1.47 3d6xB1 LEU 18 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 3d6xB1 LEU 18 HD23 0.04 0.05 -0.03 -0.04 0.89 0.91 3d6xB1 LEU 19 H -0.11 0.24 -0.09 -0.55 8.37 7.87 3d6xB1 LEU 19 HA -0.01 0.19 0.69 -0.75 4.35 4.46 3d6xB1 LEU 19 HB2 -0.15 0.05 -0.08 -0.04 1.64 1.41 3d6xB1 LEU 19 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 3d6xB1 LEU 19 HG -0.37 0.09 -0.37 -0.04 1.64 0.95 3d6xB1 LEU 19 HD13 -0.44 0.00 -0.08 -0.04 0.93 0.37 3d6xB1 LEU 19 HD23 -0.13 0.04 -0.59 -0.04 0.89 0.17 3d6xB1 VAL 20 H -0.05 0.17 -0.30 -0.55 8.24 7.51 3d6xB1 VAL 20 HA 0.08 0.21 0.79 -0.75 4.13 4.45 3d6xB1 VAL 20 HB -0.09 0.00 -0.04 -0.04 2.12 1.95 3d6xB1 VAL 20 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 3d6xB1 VAL 20 HG23 -0.23 0.01 -0.24 -0.04 0.95 0.45 3d6xB1 ASP 21 H -0.09 0.57 0.40 -0.55 8.40 8.72 3d6xB1 ASP 21 HA -0.07 0.15 0.77 -0.75 4.63 4.73 3d6xB1 ASP 21 HB2 -0.22 0.02 0.14 -0.04 2.71 2.61 3d6xB1 ASP 21 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.62 3d6xB1 LYS 22 H -0.32 0.32 0.19 -0.55 8.42 8.05 3d6xB1 LYS 22 HA -0.15 0.21 0.61 -0.75 4.32 4.24 3d6xB1 LYS 22 HB2 -0.27 0.03 -0.22 -0.04 1.87 1.37 3d6xB1 LYS 22 HB3 -0.80 -0.13 -0.06 -0.04 1.79 0.75 3d6xB1 LYS 22 HG2 -0.06 0.01 -0.40 -0.04 1.46 0.97 3d6xB1 LYS 22 HG3 -0.07 0.17 0.01 -0.04 1.46 1.53 3d6xB1 LYS 22 HD2 0.15 -0.08 -0.12 -0.04 1.69 1.60 3d6xB1 LYS 22 HD3 0.04 0.04 -0.09 -0.04 1.68 1.63 3d6xB1 LYS 22 HE2 -0.05 0.05 -0.00 -0.04 2.99 2.95 3d6xB1 LYS 22 HE3 0.08 -0.07 -0.07 -0.04 2.99 2.88 3d6xB1 ILE 23 H -0.07 0.89 0.26 -0.55 8.25 8.78 3d6xB1 ILE 23 HA -0.01 0.03 1.13 -0.75 4.18 4.57 3d6xB1 ILE 23 HB -0.03 0.11 0.15 -0.04 1.89 2.08 3d6xB1 ILE 23 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 3d6xB1 ILE 23 HG13 -0.05 -0.09 -0.23 -0.04 1.21 0.80 3d6xB1 ILE 23 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 3d6xB1 ILE 23 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 3d6xB1 THR 24 H 0.06 0.39 0.27 -0.55 8.28 8.46 3d6xB1 THR 24 HA 0.05 0.19 0.73 -0.75 4.39 4.59 3d6xB1 THR 24 HB 0.07 -0.03 0.02 -0.04 4.32 4.34 3d6xB1 THR 24 HG23 0.19 -0.02 -0.15 -0.04 1.22 1.20 3d6xB1 GLU 25 H 0.04 0.46 0.22 -0.55 8.60 8.78 3d6xB1 GLU 25 HA 0.03 0.17 0.79 -0.75 4.29 4.53 3d6xB1 GLU 25 HB2 0.04 -0.10 0.05 -0.04 2.09 2.04 3d6xB1 GLU 25 HB3 0.03 0.01 -0.11 -0.04 1.99 1.88 3d6xB1 GLU 25 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 3d6xB1 GLU 25 HG3 0.03 0.19 -0.25 -0.04 2.34 2.27 3d6xB1 LEU 26 H 0.02 0.25 0.05 -0.55 8.37 8.14 3d6xB1 LEU 26 HA 0.03 0.20 0.82 -0.75 4.35 4.63 3d6xB1 LEU 26 HB2 0.01 0.08 -0.02 -0.04 1.64 1.67 3d6xB1 LEU 26 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3d6xB1 LEU 26 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 3d6xB1 LEU 26 HD13 0.01 0.01 -0.38 -0.04 0.93 0.54 3d6xB1 LEU 26 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.71 3d6xB1 LYS 27 H 0.04 0.64 0.24 -0.55 8.42 8.78 3d6xB1 LYS 27 HA 0.03 0.11 0.87 -0.75 4.32 4.58 3d6xB1 LYS 27 HB2 0.04 -0.05 0.06 -0.04 1.87 1.87 3d6xB1 LYS 27 HB3 0.05 -0.08 0.18 -0.04 1.79 1.90 3d6xB1 LYS 27 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 3d6xB1 LYS 27 HG3 0.04 0.08 0.04 -0.04 1.46 1.57 3d6xB1 LYS 27 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3d6xB1 LYS 27 HD3 0.03 0.06 0.06 -0.04 1.68 1.79 3d6xB1 LYS 27 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3d6xB1 LYS 27 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3d6xB1 VAL 28 H 0.03 0.13 0.08 -0.55 8.24 7.94 3d6xB1 VAL 28 HA 0.03 0.06 0.19 -0.75 4.13 3.65 3d6xB1 VAL 28 HB 0.05 0.14 0.06 -0.04 2.12 2.33 3d6xB1 VAL 28 HG13 0.03 0.01 0.07 -0.04 0.97 1.03 3d6xB1 VAL 28 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 3d6xB1 LYS 29 H 0.04 0.20 0.09 -0.55 8.42 8.20 3d6xB1 LYS 29 HA 0.28 0.05 0.30 -0.75 4.32 4.20 3d6xB1 LYS 29 HB2 0.12 0.19 -0.11 -0.04 1.87 2.03 3d6xB1 LYS 29 HB3 0.19 -0.05 0.19 -0.04 1.79 2.09 3d6xB1 LYS 29 HG2 0.37 0.10 0.05 -0.04 1.46 1.94 3d6xB1 LYS 29 HG3 0.16 -0.04 -0.14 -0.04 1.46 1.40 3d6xB1 LYS 29 HD2 0.10 -0.05 -0.04 -0.04 1.69 1.65 3d6xB1 LYS 29 HD3 0.12 -0.03 0.01 -0.04 1.68 1.74 3d6xB1 LYS 29 HE2 0.11 0.11 0.01 -0.04 2.99 3.18 3d6xB1 LYS 29 HE3 0.09 -0.02 -0.06 -0.04 2.99 2.96 3d6xB1 GLU 30 H 0.09 0.23 -0.33 -0.55 8.60 8.05 3d6xB1 GLU 30 HA 0.12 0.22 1.10 -0.75 4.29 4.98 3d6xB1 GLU 30 HB2 0.07 0.14 -0.14 -0.04 2.09 2.11 3d6xB1 GLU 30 HB3 0.07 -0.09 0.00 -0.04 1.99 1.93 3d6xB1 GLU 30 HG2 0.07 -0.03 0.03 -0.04 2.34 2.37 3d6xB1 GLU 30 HG3 0.07 0.11 -0.20 -0.04 2.34 2.29 3d6xB1 VAL 31 H 0.07 0.47 0.27 -0.55 8.24 8.51 3d6xB1 VAL 31 HA 0.11 0.17 0.87 -0.75 4.13 4.53 3d6xB1 VAL 31 HB 0.08 0.13 -0.09 -0.04 2.12 2.21 3d6xB1 VAL 31 HG13 0.06 -0.04 -0.07 -0.04 0.97 0.88 3d6xB1 VAL 31 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 3d6xB1 VAL 32 H 0.07 0.31 0.20 -0.55 8.24 8.27 3d6xB1 VAL 32 HA 0.04 0.20 0.79 -0.75 4.13 4.41 3d6xB1 VAL 32 HB 0.00 -0.01 -0.03 -0.04 2.12 2.04 3d6xB1 VAL 32 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.70 3d6xB1 VAL 32 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 3d6xB1 LEU 33 H 0.05 0.72 0.32 -0.55 8.37 8.91 3d6xB1 LEU 33 HA 0.10 0.38 1.09 -0.75 4.35 5.16 3d6xB1 LEU 33 HB2 0.06 -0.08 0.18 -0.04 1.64 1.76 3d6xB1 LEU 33 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 3d6xB1 LEU 33 HG 0.04 -0.05 -0.07 -0.04 1.64 1.53 3d6xB1 LEU 33 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 3d6xB1 LEU 33 HD23 0.07 0.00 -0.16 -0.04 0.89 0.77 3d6xB1 GLY 34 H 0.18 0.60 0.40 -0.55 8.43 9.06 3d6xB1 GLY 34 HA2 0.09 -0.07 0.73 -0.51 4.01 4.25 3d6xB1 GLY 34 HA3 0.08 0.10 0.56 -0.51 4.01 4.24 3d6xB1 TYR 35 H -0.19 0.54 0.42 -0.55 8.29 8.51 3d6xB1 TYR 35 HA -0.15 0.25 1.08 -0.75 4.56 4.98 3d6xB1 TYR 35 HB2 -0.12 0.08 -0.07 -0.04 3.06 2.92 3d6xB1 TYR 35 HB3 -0.04 -0.03 -0.21 -0.04 2.98 2.66 3d6xB1 TYR 35 HD2 -0.02 -0.02 -0.34 -0.04 7.15 6.72 3d6xB1 TYR 35 HE2 -0.01 0.00 -0.12 -0.04 6.85 6.68 3d6xB1 LYS 36 H -0.07 0.66 0.37 -0.55 8.42 8.83 3d6xB1 LYS 36 HA 0.03 -0.02 0.87 -0.75 4.32 4.44 3d6xB1 LYS 36 HB2 0.16 0.23 -0.01 -0.04 1.87 2.21 3d6xB1 LYS 36 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 3d6xB1 LYS 36 HG2 -0.10 -0.08 -0.52 -0.04 1.46 0.73 3d6xB1 LYS 36 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 3d6xB1 LYS 36 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.59 3d6xB1 LYS 36 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3d6xB1 LYS 36 HE2 -0.04 0.23 -0.02 -0.04 2.99 3.13 3d6xB1 LYS 36 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3d6xB1 ASN 37 H 0.10 0.13 0.10 -0.55 8.53 8.30 3d6xB1 ASN 37 HA 0.04 0.11 0.78 -0.75 4.76 4.93 3d6xB1 ASN 37 HB2 0.08 -0.01 0.13 -0.04 2.88 3.03 3d6xB1 ASN 37 HB3 0.04 0.02 -0.07 -0.04 2.79 2.74 3d6xB1 ASN 37 HD21 0.11 0.02 -0.03 -0.04 7.03 7.09 3d6xB1 ASN 37 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.76 3d6xB1 ILE 38 H -0.05 0.60 0.28 -0.55 8.25 8.53 3d6xB1 ILE 38 HA -0.07 0.14 0.81 -0.75 4.18 4.30 3d6xB1 ILE 38 HB -0.07 0.03 0.19 -0.04 1.89 2.00 3d6xB1 ILE 38 HG12 -0.17 0.10 0.00 -0.04 1.49 1.39 3d6xB1 ILE 38 HG13 -0.24 -0.05 -0.11 -0.04 1.21 0.78 3d6xB1 ILE 38 HG23 0.04 -0.03 -0.33 -0.04 0.93 0.57 3d6xB1 ILE 38 HD13 -0.66 0.01 -0.23 -0.04 0.88 -0.05 3d6xB1 SER 39 H 0.13 0.30 0.17 -0.55 8.46 8.52 3d6xB1 SER 39 HA -0.01 0.08 0.87 -0.75 4.49 4.68 3d6xB1 SER 39 HB2 0.02 0.13 -0.09 -0.04 3.95 3.96 3d6xB1 SER 39 HB3 0.05 0.08 -0.08 -0.04 3.93 3.93 3d6xB1 ILE 40 H -0.05 0.20 0.15 -0.55 8.25 8.00 3d6xB1 ILE 40 HA 0.01 0.16 0.62 -0.75 4.18 4.22 3d6xB1 ILE 40 HB 0.01 0.06 0.11 -0.04 1.89 2.02 3d6xB1 ILE 40 HG12 -0.04 0.05 0.02 -0.04 1.49 1.49 3d6xB1 ILE 40 HG13 -0.05 -0.08 0.12 -0.04 1.21 1.16 3d6xB1 ILE 40 HG23 -0.14 0.02 0.08 -0.04 0.93 0.85 3d6xB1 ILE 40 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.65 3d6xB1 SER 41 H 0.07 -0.03 -0.45 -0.55 8.46 7.51 3d6xB1 SER 41 HA 0.08 0.15 0.57 -0.75 4.49 4.54 3d6xB1 SER 41 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.92 3d6xB1 SER 41 HB3 0.07 0.03 0.07 -0.04 3.93 4.06 3d6xB1 ASP 42 H 0.23 0.26 -0.52 -0.55 8.40 7.83 3d6xB1 ASP 42 HA 0.16 0.06 0.47 -0.75 4.63 4.57 3d6xB1 ASP 42 HB2 0.19 0.01 0.16 -0.04 2.71 3.03 3d6xB1 ASP 42 HB3 0.22 -0.00 0.15 -0.04 2.70 3.03 3d6xB1 HIS 43 H 0.30 0.16 0.19 -0.55 8.41 8.51 3d6xB1 HIS 43 HA 0.06 0.11 0.24 -0.75 4.63 4.28 3d6xB1 HIS 43 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 3d6xB1 HIS 43 HB3 0.07 0.01 0.14 -0.04 3.20 3.38 3d6xB1 HIS 43 HD2 -0.03 0.02 -0.13 -0.04 6.97 6.78 3d6xB1 HIS 43 HE1 -0.09 0.13 0.08 -0.04 7.75 7.83 3d6xB1 VAL 44 H -0.68 0.01 -0.33 -0.55 8.24 6.69 3d6xB1 VAL 44 HA -0.42 0.05 0.22 -0.75 4.13 3.22 3d6xB1 VAL 44 HB -0.57 0.06 -0.09 -0.04 2.12 1.48 3d6xB1 VAL 44 HG13 -0.47 -0.00 0.04 -0.04 0.97 0.49 3d6xB1 VAL 44 HG23 -0.67 -0.02 -0.03 -0.04 0.95 0.19 3d6xB1 PHE 45 H -0.15 0.32 -0.41 -0.55 8.34 7.54 3d6xB1 PHE 45 HA -0.03 0.12 0.02 -0.75 4.62 3.98 3d6xB1 PHE 45 HB2 0.01 0.12 0.08 -0.04 3.15 3.32 3d6xB1 PHE 45 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 3d6xB1 PHE 45 HD2 0.01 0.10 -0.02 -0.04 7.28 7.34 3d6xB1 PHE 45 HE2 0.05 -0.03 -0.34 -0.04 7.38 7.01 3d6xB1 PHE 45 HZ 0.05 -0.05 -0.26 -0.04 7.32 7.02 3d6xB1 GLY 47 HA2 0.03 -0.09 0.37 -0.51 4.01 3.81 3d6xB1 GLY 47 HA3 0.00 -0.04 0.26 -0.51 4.01 3.71 3d6xB1 HIS 48 H -0.06 0.79 -0.14 -0.55 8.41 8.45 3d6xB1 HIS 48 HA -0.76 0.07 0.87 -0.75 4.63 4.06 3d6xB1 HIS 48 HB2 -0.39 -0.03 0.11 -0.04 3.26 2.91 3d6xB1 HIS 48 HB3 -0.35 -0.01 0.16 -0.04 3.20 2.95 3d6xB1 HIS 48 HD2 -0.47 0.00 0.04 -0.04 6.97 6.50 3d6xB1 HIS 48 HE1 -0.05 -0.09 -0.10 -0.04 7.75 7.47 3d6xB1 PHE 49 H -0.05 0.21 -1.31 -0.55 8.34 6.63 3d6xB1 PHE 49 HA -0.01 0.02 0.26 -0.75 4.62 4.14 3d6xB1 PHE 49 HB2 -0.02 0.60 0.19 -0.04 3.15 3.89 3d6xB1 PHE 49 HB3 0.05 -0.06 -0.01 -0.04 3.06 3.00 3d6xB1 PHE 49 HD2 -0.15 0.09 -0.01 -0.04 7.28 7.17 3d6xB1 PHE 49 HE2 -0.24 -0.04 -0.01 -0.04 7.38 7.05 3d6xB1 PHE 49 HZ -0.22 -0.06 -0.01 -0.04 7.32 6.99 3d6xB1 PRO 50 HA 0.09 0.05 0.55 -0.51 4.44 4.63 3d6xB1 PRO 50 HB2 0.08 -0.00 0.10 -0.04 2.28 2.41 3d6xB1 PRO 50 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 3d6xB1 PRO 50 HG2 0.08 0.01 0.12 -0.04 2.03 2.20 3d6xB1 PRO 50 HG3 0.07 0.08 0.12 -0.04 2.03 2.26 3d6xB1 PRO 50 HD2 0.20 0.11 0.22 -0.04 3.68 4.17 3d6xB1 PRO 50 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 3d6xB1 GLY 51 H 0.08 0.13 0.17 -0.55 8.43 8.27 3d6xB1 GLY 51 HA2 0.06 -0.03 0.35 -0.51 4.01 3.87 3d6xB1 GLY 51 HA3 0.06 0.04 0.43 -0.51 4.01 4.04 3d6xB1 HIS 52 H 0.19 0.56 -0.70 -0.55 8.41 7.91 3d6xB1 HIS 52 HA 0.04 0.06 0.43 -0.75 4.63 4.40 3d6xB1 HIS 52 HB2 0.02 0.02 -0.23 -0.04 3.26 3.03 3d6xB1 HIS 52 HB3 0.09 -0.04 0.04 -0.04 3.20 3.25 3d6xB1 HIS 52 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 3d6xB1 HIS 52 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.61 3d6xB1 PRO 53 HA 0.21 0.29 0.46 -0.51 4.44 4.89 3d6xB1 PRO 53 HB2 -0.72 -0.07 0.04 -0.04 2.28 1.50 3d6xB1 PRO 53 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 3d6xB1 PRO 53 HG2 -0.19 0.00 0.14 -0.04 2.03 1.94 3d6xB1 PRO 53 HG3 -0.17 -0.03 0.08 -0.04 2.03 1.87 3d6xB1 PRO 53 HD2 -0.01 0.09 0.05 -0.04 3.68 3.78 3d6xB1 PRO 53 HD3 0.01 0.03 -0.00 -0.04 3.65 3.65 3d6xB1 ILE 54 H 0.29 0.58 0.32 -0.55 8.25 8.89 3d6xB1 ILE 54 HA 0.16 0.18 0.91 -0.75 4.18 4.68 3d6xB1 ILE 54 HB 0.27 0.02 0.10 -0.04 1.89 2.24 3d6xB1 ILE 54 HG12 -0.27 0.12 -0.59 -0.04 1.49 0.71 3d6xB1 ILE 54 HG13 0.05 -0.06 -0.09 -0.04 1.21 1.06 3d6xB1 ILE 54 HG23 0.18 -0.03 -0.16 -0.04 0.93 0.87 3d6xB1 ILE 54 HD13 -0.12 -0.00 -0.05 -0.04 0.88 0.66 3d6xB1 TYR 55 H 0.39 0.64 0.20 -0.55 8.29 8.96 3d6xB1 TYR 55 HA -0.17 0.06 0.46 -0.75 4.56 4.15 3d6xB1 TYR 55 HB2 0.16 -0.00 -0.07 -0.04 3.06 3.10 3d6xB1 TYR 55 HB3 0.01 -0.07 0.02 -0.04 2.98 2.90 3d6xB1 TYR 55 HD2 -0.23 -0.03 -0.13 -0.04 7.15 6.73 3d6xB1 TYR 55 HE2 -0.15 -0.01 -0.15 -0.04 6.85 6.50 3d6xB1 PRO 56 HA -0.50 0.06 0.37 -0.51 4.44 3.86 3d6xB1 PRO 56 HB2 -0.60 -0.15 0.09 -0.04 2.28 1.58 3d6xB1 PRO 56 HB3 -0.71 0.05 0.10 -0.04 2.02 1.42 3d6xB1 PRO 56 HG2 -0.68 0.01 0.09 -0.04 2.03 1.41 3d6xB1 PRO 56 HG3 -1.24 0.16 0.14 -0.04 2.03 1.04 3d6xB1 PRO 56 HD2 -1.24 0.02 0.15 -0.04 3.68 2.57 3d6xB1 PRO 56 HD3 -0.59 0.26 0.27 -0.04 3.65 3.55 3d6xB1 GLY 57 H -0.37 0.19 0.18 -0.55 8.43 7.90 3d6xB1 GLY 57 HA2 -0.33 0.12 0.38 -0.51 4.01 3.66 3d6xB1 GLY 57 HA3 -1.11 0.08 0.33 -0.51 4.01 2.79 3d6xB1 VAL 58 H -0.28 0.11 -0.14 -0.55 8.24 7.37 3d6xB1 VAL 58 HA 0.05 0.07 0.32 -0.75 4.13 3.82 3d6xB1 VAL 58 HB -0.02 0.05 0.01 -0.04 2.12 2.12 3d6xB1 VAL 58 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 3d6xB1 VAL 58 HG23 -0.15 0.01 -0.10 -0.04 0.95 0.67 3d6xB1 LEU 59 H -0.32 0.37 -0.49 -0.55 8.37 7.38 3d6xB1 LEU 59 HA -0.19 0.07 0.45 -0.75 4.35 3.93 3d6xB1 LEU 59 HB2 -0.82 0.17 0.02 -0.04 1.64 0.96 3d6xB1 LEU 59 HB3 -0.33 -0.02 -0.02 -0.04 1.64 1.23 3d6xB1 LEU 59 HG -0.44 -0.06 -0.01 -0.04 1.64 1.08 3d6xB1 LEU 59 HD13 -0.55 0.00 0.00 -0.04 0.93 0.34 3d6xB1 LEU 59 HD23 -0.22 0.00 -0.08 -0.04 0.89 0.55 3d6xB1 ILE 60 H -0.06 0.37 -0.16 -0.55 8.25 7.84 3d6xB1 ILE 60 HA 0.26 0.03 0.42 -0.75 4.18 4.14 3d6xB1 ILE 60 HB 0.19 0.12 0.09 -0.04 1.89 2.26 3d6xB1 ILE 60 HG12 0.30 -0.04 -0.07 -0.04 1.49 1.64 3d6xB1 ILE 60 HG13 0.13 0.08 -0.06 -0.04 1.21 1.32 3d6xB1 ILE 60 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.91 3d6xB1 ILE 60 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 3d6xB1 LEU 61 H 0.10 0.32 -0.19 -0.55 8.37 8.05 3d6xB1 LEU 61 HA 0.00 0.02 0.32 -0.75 4.35 3.93 3d6xB1 LEU 61 HB2 0.03 0.15 0.08 -0.04 1.64 1.86 3d6xB1 LEU 61 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.51 3d6xB1 LEU 61 HG 0.27 0.03 -0.06 -0.04 1.64 1.83 3d6xB1 LEU 61 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 3d6xB1 LEU 61 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.69 3d6xB1 GLU 62 H -0.06 0.31 -0.30 -0.55 8.60 8.01 3d6xB1 GLU 62 HA -0.14 0.04 0.33 -0.75 4.29 3.77 3d6xB1 GLU 62 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 3d6xB1 GLU 62 HB3 -0.15 0.04 0.12 -0.04 1.99 1.96 3d6xB1 GLU 62 HG2 -0.24 -0.03 -0.04 -0.04 2.34 1.99 3d6xB1 GLU 62 HG3 -0.17 -0.03 -0.26 -0.04 2.34 1.85 3d6xB1 GLY 63 H -0.10 0.44 -0.34 -0.55 8.43 7.88 3d6xB1 GLY 63 HA2 -0.35 -0.08 0.21 -0.51 4.01 3.28 3d6xB1 GLY 63 HA3 -0.34 0.08 0.21 -0.51 4.01 3.46 3d6xB1 ALA 65 HA -0.87 -0.09 0.25 -0.75 4.34 2.88 3d6xB1 ALA 65 HB3 -0.73 0.02 0.03 -0.04 1.41 0.69 3d6xB1 GLN 66 H -0.34 0.65 -0.85 -0.55 8.47 7.38 3d6xB1 GLN 66 HA -0.21 0.02 0.36 -0.75 4.36 3.78 3d6xB1 GLN 66 HB2 -0.31 0.05 0.04 -0.04 2.15 1.89 3d6xB1 GLN 66 HB3 -0.33 -0.09 -0.01 -0.04 2.02 1.55 3d6xB1 GLN 66 HG2 -0.49 -0.05 0.01 -0.04 2.40 1.83 3d6xB1 GLN 66 HG3 -0.21 0.38 0.02 -0.04 2.39 2.54 3d6xB1 GLN 66 HE21 0.06 0.45 0.13 -0.04 6.97 7.57 3d6xB1 GLN 66 HE22 0.22 -0.01 0.01 -0.04 7.69 7.86 3d6xB1 THR 67 H -0.37 0.69 0.17 -0.55 8.28 8.22 3d6xB1 THR 67 HA -0.15 0.01 0.44 -0.75 4.39 3.93 3d6xB1 THR 67 HB -0.26 0.04 -0.05 -0.04 4.32 4.01 3d6xB1 THR 67 HG23 -0.04 -0.01 -0.26 -0.04 1.22 0.87 3d6xB1 GLY 68 H -0.29 0.23 -0.37 -0.55 8.43 7.46 3d6xB1 GLY 68 HA2 -0.33 -0.01 0.24 -0.51 4.01 3.41 3d6xB1 GLY 68 HA3 -0.57 0.11 0.14 -0.51 4.01 3.18 3d6xB1 GLY 69 H -0.06 0.46 -0.34 -0.55 8.43 7.94 3d6xB1 GLY 69 HA2 -0.03 0.01 0.41 -0.51 4.01 3.88 3d6xB1 GLY 69 HA3 0.10 0.07 0.29 -0.51 4.01 3.96 3d6xB1 VAL 70 H -0.03 0.45 -0.19 -0.55 8.24 7.93 3d6xB1 VAL 70 HA 0.13 0.01 0.22 -0.75 4.13 3.73 3d6xB1 VAL 70 HB -0.04 0.21 0.15 -0.04 2.12 2.40 3d6xB1 VAL 70 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.71 3d6xB1 VAL 70 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 3d6xB1 LEU 71 H -0.07 0.40 -0.26 -0.55 8.37 7.89 3d6xB1 LEU 71 HA -0.05 -0.02 0.27 -0.75 4.35 3.80 3d6xB1 LEU 71 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.47 3d6xB1 LEU 71 HB3 -0.10 0.16 0.02 -0.04 1.64 1.69 3d6xB1 LEU 71 HG -0.08 0.04 -0.33 -0.04 1.64 1.24 3d6xB1 LEU 71 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 3d6xB1 LEU 71 HD23 0.12 -0.02 -0.35 -0.04 0.89 0.60 3d6xB1 ALA 72 H -0.22 0.66 -0.22 -0.55 8.40 8.07 3d6xB1 ALA 72 HA -0.78 -0.03 0.31 -0.75 4.34 3.08 3d6xB1 ALA 72 HB3 -0.57 0.01 0.02 -0.04 1.41 0.84 3d6xB1 PHE 73 H -0.08 0.70 -0.06 -0.55 8.34 8.34 3d6xB1 PHE 73 HA -0.05 0.01 0.29 -0.75 4.62 4.11 3d6xB1 PHE 73 HB2 -0.05 0.04 0.05 -0.04 3.15 3.16 3d6xB1 PHE 73 HB3 -0.02 -0.03 0.03 -0.04 3.06 2.99 3d6xB1 PHE 73 HD2 -0.01 -0.00 -0.14 -0.04 7.28 7.08 3d6xB1 PHE 73 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 3d6xB1 PHE 73 HZ 0.05 -0.17 0.03 -0.04 7.32 7.18 3d6xB1 GLU 74 H 0.01 0.46 -0.54 -0.55 8.60 7.98 3d6xB1 GLU 74 HA 0.05 0.12 0.78 -0.75 4.29 4.48 3d6xB1 GLU 74 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 3d6xB1 GLU 74 HB3 0.01 -0.14 0.13 -0.04 1.99 1.95 3d6xB1 GLU 74 HG2 0.04 0.20 -0.05 -0.04 2.34 2.49 3d6xB1 GLU 74 HG3 0.01 -0.12 -0.08 -0.04 2.34 2.12 3d6xB1 SER 75 H -0.06 0.72 -0.40 -0.55 8.46 8.17 3d6xB1 SER 75 HA 0.03 0.15 0.80 -0.75 4.49 4.72 3d6xB1 SER 75 HB2 -0.40 0.19 0.12 -0.04 3.95 3.82 3d6xB1 SER 75 HB3 -0.10 -0.05 0.08 -0.04 3.93 3.82 3d6xB1 GLU 77 HA 0.05 -0.01 0.02 -0.75 4.29 3.59 3d6xB1 GLU 77 HB2 0.04 -0.01 0.07 -0.04 2.09 2.16 3d6xB1 GLU 77 HB3 0.04 -0.05 0.05 -0.04 1.99 1.98 3d6xB1 GLU 77 HG2 0.06 0.04 0.09 -0.04 2.34 2.49 3d6xB1 GLU 77 HG3 0.03 -0.06 0.04 -0.04 2.34 2.32 3d6xB1 PRO 82 HA 0.03 -0.12 0.21 -0.51 4.44 4.05 3d6xB1 PRO 82 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 3d6xB1 PRO 82 HB3 0.03 -0.11 0.14 -0.04 2.02 2.04 3d6xB1 PRO 82 HG2 0.04 -0.02 0.16 -0.04 2.03 2.16 3d6xB1 PRO 82 HG3 0.03 -0.10 0.07 -0.04 2.03 1.99 3d6xB1 PRO 82 HD2 0.05 0.07 -1.35 -0.04 3.68 2.41 3d6xB1 PRO 82 HD3 0.04 0.07 -5.04 -0.04 3.65 -1.33 3d6xB1 LYS 83 H 0.03 0.06 0.06 -0.55 8.42 8.02 3d6xB1 LYS 83 HA 0.08 0.23 0.53 -0.75 4.32 4.42 3d6xB1 LYS 83 HB2 -0.03 0.16 0.15 -0.04 1.87 2.12 3d6xB1 LYS 83 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.65 3d6xB1 LYS 83 HG2 -0.05 0.08 0.06 -0.04 1.46 1.50 3d6xB1 LYS 83 HG3 -0.02 0.16 0.02 -0.04 1.46 1.58 3d6xB1 LYS 83 HD2 -0.07 0.19 0.27 -0.04 1.69 2.04 3d6xB1 LYS 83 HD3 -0.22 0.21 0.14 -0.04 1.68 1.77 3d6xB1 LYS 83 HE2 -0.04 -0.02 0.17 -0.04 2.99 3.05 3d6xB1 LYS 83 HE3 -0.15 0.14 0.09 -0.04 2.99 3.03 3d6xB1 SER 84 H -0.01 0.15 0.13 -0.55 8.46 8.18 3d6xB1 SER 84 HA 0.05 0.25 0.41 -0.75 4.49 4.45 3d6xB1 SER 84 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 3d6xB1 SER 84 HB3 0.03 -0.02 0.23 -0.04 3.93 4.12 3d6xB1 LYS 85 H 0.19 0.06 -0.24 -0.55 8.42 7.88 3d6xB1 LYS 85 HA 0.10 0.08 0.10 -0.75 4.32 3.85 3d6xB1 LYS 85 HB2 0.21 -0.01 -0.18 -0.04 1.87 1.84 3d6xB1 LYS 85 HB3 0.09 0.03 -0.18 -0.04 1.79 1.69 3d6xB1 LYS 85 HG2 0.11 0.01 -0.29 -0.04 1.46 1.25 3d6xB1 LYS 85 HG3 0.12 0.08 -0.20 -0.04 1.46 1.41 3d6xB1 LYS 85 HD2 0.06 0.01 -0.26 -0.04 1.69 1.47 3d6xB1 LYS 85 HD3 0.06 -0.08 -0.13 -0.04 1.68 1.49 3d6xB1 LYS 85 HE2 0.06 0.03 -0.15 -0.04 2.99 2.89 3d6xB1 LYS 85 HE3 0.07 0.08 -0.15 -0.04 2.99 2.94 3d6xB1 VAL 86 H 0.10 0.93 0.35 -0.55 8.24 9.07 3d6xB1 VAL 86 HA 0.40 0.12 0.68 -0.75 4.13 4.57 3d6xB1 VAL 86 HB 0.12 0.03 0.07 -0.04 2.12 2.30 3d6xB1 VAL 86 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 3d6xB1 VAL 86 HG23 0.08 -0.04 -0.14 -0.04 0.95 0.81 3d6xB1 VAL 87 H 0.21 0.19 0.08 -0.55 8.24 8.18 3d6xB1 VAL 87 HA -0.09 0.19 1.04 -0.75 4.13 4.52 3d6xB1 VAL 87 HB -0.27 -0.04 0.12 -0.04 2.12 1.90 3d6xB1 VAL 87 HG13 -0.28 0.01 -0.17 -0.04 0.97 0.49 3d6xB1 VAL 87 HG23 -0.83 0.02 -0.22 -0.04 0.95 -0.12 3d6xB1 TYR 88 H 0.10 0.29 0.15 -0.55 8.29 8.28 3d6xB1 TYR 88 HA 0.10 0.08 0.63 -0.75 4.56 4.62 3d6xB1 TYR 88 HB2 0.03 -0.02 -0.05 -0.04 3.06 2.98 3d6xB1 TYR 88 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 3d6xB1 TYR 88 HD2 0.06 -0.01 -0.01 -0.04 7.15 7.14 3d6xB1 TYR 88 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 3d6xB1 PHE 89 H 0.42 0.16 0.15 -0.55 8.34 8.51 3d6xB1 PHE 89 HA -0.02 0.23 1.09 -0.75 4.62 5.17 3d6xB1 PHE 89 HB2 0.04 -0.06 0.16 -0.04 3.15 3.25 3d6xB1 PHE 89 HB3 -0.00 0.01 0.03 -0.04 3.06 3.05 3d6xB1 PHE 89 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 3d6xB1 PHE 89 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 3d6xB1 PHE 89 HZ -0.41 -0.08 -0.19 -0.04 7.32 6.60 3d6xB1 THR 90 H -0.11 0.39 0.21 -0.55 8.28 8.21 3d6xB1 THR 90 HA -0.41 0.15 0.72 -0.75 4.39 4.10 3d6xB1 THR 90 HB -0.16 -0.06 0.05 -0.04 4.32 4.11 3d6xB1 THR 90 HG23 -0.45 0.03 -0.15 -0.04 1.22 0.61 3d6xB1 GLY 91 H 0.06 0.39 0.15 -0.55 8.43 8.48 3d6xB1 GLY 91 HA2 0.01 0.12 0.77 -0.51 4.01 4.40 3d6xB1 GLY 91 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 3d6xB1 ILE 92 H 0.03 0.27 0.21 -0.55 8.25 8.20 3d6xB1 ILE 92 HA 0.06 0.34 0.89 -0.75 4.18 4.72 3d6xB1 ILE 92 HB 0.02 -0.06 0.07 -0.04 1.89 1.89 3d6xB1 ILE 92 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 3d6xB1 ILE 92 HG13 0.06 -0.01 -0.67 -0.04 1.21 0.55 3d6xB1 ILE 92 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.75 3d6xB1 ILE 92 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 3d6xB1 ASP 93 H 0.02 0.63 0.34 -0.55 8.40 8.84 3d6xB1 ASP 93 HA 0.00 0.13 0.99 -0.75 4.63 4.99 3d6xB1 ASP 93 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 3d6xB1 ASP 93 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 3d6xB1 GLY 94 H -0.01 0.15 0.18 -0.55 8.43 8.20 3d6xB1 GLY 94 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 3d6xB1 GLY 94 HA3 -0.02 0.04 0.39 -0.51 4.01 3.90 3d6xB1 ALA 95 H -0.07 -0.01 -0.19 -0.55 8.40 7.58 3d6xB1 ALA 95 HA -0.17 0.54 1.01 -0.75 4.34 4.96 3d6xB1 ALA 95 HB3 -0.18 -0.03 0.00 -0.04 1.41 1.16 3d6xB1 LYS 96 H -0.33 0.59 0.43 -0.55 8.42 8.55 3d6xB1 LYS 96 HA -0.26 0.12 0.93 -0.75 4.32 4.35 3d6xB1 LYS 96 HB2 -0.13 -0.03 0.05 -0.04 1.87 1.72 3d6xB1 LYS 96 HB3 -0.09 0.02 -0.11 -0.04 1.79 1.57 3d6xB1 LYS 96 HG2 -0.08 0.02 -0.17 -0.04 1.46 1.18 3d6xB1 LYS 96 HG3 -0.10 0.09 -0.62 -0.04 1.46 0.79 3d6xB1 LYS 96 HD2 -0.05 0.03 -0.09 -0.04 1.69 1.54 3d6xB1 LYS 96 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 3d6xB1 LYS 96 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3d6xB1 LYS 96 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3d6xB1 PHE 97 H -0.08 0.19 0.15 -0.55 8.34 8.06 3d6xB1 PHE 97 HA -0.00 0.25 1.13 -0.75 4.62 5.25 3d6xB1 PHE 97 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 3d6xB1 PHE 97 HB3 0.02 0.06 -0.01 -0.04 3.06 3.09 3d6xB1 PHE 97 HD2 0.01 0.07 0.01 -0.04 7.28 7.33 3d6xB1 PHE 97 HE2 -0.01 0.06 -0.11 -0.04 7.38 7.28 3d6xB1 PHE 97 HZ -0.02 0.00 -0.25 -0.04 7.32 7.01 3d6xB1 ARG 98 H 0.12 0.92 0.29 -0.55 8.46 9.24 3d6xB1 ARG 98 HA 0.06 0.07 0.52 -0.75 4.34 4.22 3d6xB1 ARG 98 HB2 0.02 -0.05 -0.21 -0.04 1.90 1.62 3d6xB1 ARG 98 HB3 0.03 0.08 0.19 -0.04 1.80 2.07 3d6xB1 ARG 98 HG2 0.02 0.00 -0.07 -0.04 1.67 1.57 3d6xB1 ARG 98 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 3d6xB1 ARG 98 HD2 0.01 -0.01 -0.29 -0.04 3.22 2.89 3d6xB1 ARG 98 HD3 -0.02 -0.02 -0.26 -0.04 3.22 2.88 3d6xB1 ASN 99 H 0.07 0.19 0.32 -0.55 8.53 8.56 3d6xB1 ASN 99 HA 0.06 0.22 1.01 -0.75 4.76 5.30 3d6xB1 ASN 99 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 3d6xB1 ASN 99 HB3 0.04 0.08 0.05 -0.04 2.79 2.93 3d6xB1 ASN 99 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.92 3d6xB1 ASN 99 HD22 0.04 0.18 0.01 -0.04 7.74 7.93 3d6xB1 PRO 100 HA 0.07 0.03 0.44 -0.51 4.44 4.47 3d6xB1 PRO 100 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 3d6xB1 PRO 100 HB3 0.06 0.06 0.06 -0.04 2.02 2.15 3d6xB1 PRO 100 HG2 0.06 0.03 0.06 -0.04 2.03 2.13 3d6xB1 PRO 100 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 3d6xB1 PRO 100 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 3d6xB1 PRO 100 HD3 0.06 0.19 0.25 -0.04 3.65 4.11 3d6xB1 VAL 101 H 0.10 0.20 0.22 -0.55 8.24 8.21 3d6xB1 VAL 101 HA 0.04 0.14 0.81 -0.75 4.13 4.37 3d6xB1 VAL 101 HB 0.18 -0.01 0.12 -0.04 2.12 2.37 3d6xB1 VAL 101 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3d6xB1 VAL 101 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 3d6xB1 ARG 102 H 0.00 0.18 0.11 -0.55 8.46 8.20 3d6xB1 ARG 102 HA -0.00 0.26 0.89 -0.75 4.34 4.73 3d6xB1 ARG 102 HB2 -0.04 -0.05 -0.05 -0.04 1.90 1.72 3d6xB1 ARG 102 HB3 -0.09 0.10 0.03 -0.04 1.80 1.80 3d6xB1 ARG 102 HG2 -0.04 0.20 -0.14 -0.04 1.67 1.65 3d6xB1 ARG 102 HG3 0.00 -0.08 -0.40 -0.04 1.67 1.14 3d6xB1 ARG 102 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 3d6xB1 ARG 102 HD3 -0.04 0.05 -0.04 -0.04 3.22 3.15 3d6xB1 PRO 103 HA -0.14 -0.01 0.14 -0.51 4.44 3.92 3d6xB1 PRO 103 HB2 -0.21 0.06 0.03 -0.04 2.28 2.12 3d6xB1 PRO 103 HB3 -0.27 -0.20 0.01 -0.04 2.02 1.52 3d6xB1 PRO 103 HG2 -0.57 0.08 0.06 -0.04 2.03 1.56 3d6xB1 PRO 103 HG3 -1.47 0.03 -0.09 -0.04 2.03 0.46 3d6xB1 PRO 103 HD2 -0.28 0.19 0.18 -0.04 3.68 3.74 3d6xB1 PRO 103 HD3 -0.52 0.19 0.04 -0.04 3.65 3.32 3d6xB1 GLY 104 H -0.06 0.63 0.32 -0.55 8.43 8.78 3d6xB1 GLY 104 HA2 -0.04 -0.06 0.42 -0.51 4.01 3.82 3d6xB1 GLY 104 HA3 -0.05 0.17 0.85 -0.51 4.01 4.46 3d6xB1 ASP 105 H -0.05 0.50 -0.08 -0.55 8.40 8.22 3d6xB1 ASP 105 HA -0.05 0.03 0.56 -0.75 4.63 4.41 3d6xB1 ASP 105 HB2 -0.05 0.08 0.14 -0.04 2.71 2.83 3d6xB1 ASP 105 HB3 -0.05 0.01 -0.06 -0.04 2.70 2.57 3d6xB1 ARG 106 H -0.07 0.12 0.24 -0.55 8.46 8.20 3d6xB1 ARG 106 HA -0.07 0.14 0.99 -0.75 4.34 4.64 3d6xB1 ARG 106 HB2 -0.14 0.02 0.17 -0.04 1.90 1.90 3d6xB1 ARG 106 HB3 -0.17 -0.06 0.14 -0.04 1.80 1.67 3d6xB1 ARG 106 HG2 -0.21 0.06 -0.11 -0.04 1.67 1.38 3d6xB1 ARG 106 HG3 -0.23 -0.01 -0.00 -0.04 1.67 1.38 3d6xB1 ARG 106 HD2 -1.82 -0.00 -0.13 -0.04 3.22 1.23 3d6xB1 ARG 106 HD3 -0.61 0.01 -0.05 -0.04 3.22 2.53 3d6xB1 LEU 107 H -0.09 0.67 0.24 -0.55 8.37 8.65 3d6xB1 LEU 107 HA -0.12 0.22 0.90 -0.75 4.35 4.60 3d6xB1 LEU 107 HB2 -0.17 -0.04 0.02 -0.04 1.64 1.41 3d6xB1 LEU 107 HB3 -0.23 0.08 0.26 -0.04 1.64 1.71 3d6xB1 LEU 107 HG -0.59 0.00 -0.19 -0.04 1.64 0.83 3d6xB1 LEU 107 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 3d6xB1 LEU 107 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3d6xB1 ASP 108 H -0.06 0.84 0.45 -0.55 8.40 9.08 3d6xB1 ASP 108 HA -0.05 0.10 0.76 -0.75 4.63 4.69 3d6xB1 ASP 108 HB2 0.12 -0.07 0.17 -0.04 2.71 2.89 3d6xB1 ASP 108 HB3 0.10 0.07 -0.00 -0.04 2.70 2.83 3d6xB1 TYR 109 H 0.04 0.88 0.63 -0.55 8.29 9.29 3d6xB1 TYR 109 HA 0.06 0.23 1.21 -0.75 4.56 5.31 3d6xB1 TYR 109 HB2 0.02 -0.09 0.15 -0.04 3.06 3.09 3d6xB1 TYR 109 HB3 -0.00 0.03 0.04 -0.04 2.98 3.00 3d6xB1 TYR 109 HD2 -0.00 -0.01 -0.21 -0.04 7.15 6.88 3d6xB1 TYR 109 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 3d6xB1 GLU 110 H 0.19 0.60 0.36 -0.55 8.60 9.21 3d6xB1 GLU 110 HA 0.14 0.29 0.88 -0.75 4.29 4.85 3d6xB1 GLU 110 HB2 0.31 0.01 0.11 -0.04 2.09 2.48 3d6xB1 GLU 110 HB3 0.17 0.05 0.08 -0.04 1.99 2.26 3d6xB1 GLU 110 HG2 0.13 0.04 0.04 -0.04 2.34 2.50 3d6xB1 GLU 110 HG3 0.25 -0.06 -0.33 -0.04 2.34 2.16 3d6xB1 SER 112 HA 0.17 -0.02 0.50 -0.75 4.49 4.39 3d6xB1 SER 112 HB2 0.11 0.06 -0.01 -0.04 3.95 4.07 3d6xB1 SER 112 HB3 0.10 -0.07 0.13 -0.04 3.93 4.06 3d6xB1 VAL 113 H 0.18 0.66 0.27 -0.55 8.24 8.80 3d6xB1 VAL 113 HA 0.07 0.08 0.62 -0.75 4.13 4.15 3d6xB1 VAL 113 HB 0.16 0.06 0.19 -0.04 2.12 2.48 3d6xB1 VAL 113 HG13 0.12 0.01 -0.30 -0.04 0.97 0.76 3d6xB1 VAL 113 HG23 0.33 -0.01 -0.26 -0.04 0.95 0.96 3d6xB1 VAL 114 H -0.00 0.73 0.52 -0.55 8.24 8.93 3d6xB1 VAL 114 HA 0.02 0.17 0.99 -0.75 4.13 4.55 3d6xB1 VAL 114 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 3d6xB1 VAL 114 HG13 0.06 -0.00 -0.07 -0.04 0.97 0.91 3d6xB1 VAL 114 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.75 3d6xB1 LYS 115 H -0.09 0.41 0.30 -0.55 8.42 8.49 3d6xB1 LYS 115 HA -0.11 0.12 0.65 -0.75 4.32 4.23 3d6xB1 LYS 115 HB2 -0.08 -0.00 -0.23 -0.04 1.87 1.52 3d6xB1 LYS 115 HB3 -0.13 -0.02 -0.00 -0.04 1.79 1.60 3d6xB1 LYS 115 HG2 -0.15 -0.00 -0.13 -0.04 1.46 1.14 3d6xB1 LYS 115 HG3 -0.11 0.02 0.08 -0.04 1.46 1.41 3d6xB1 LYS 115 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.56 3d6xB1 LYS 115 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 3d6xB1 LYS 115 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 3d6xB1 LYS 115 HE3 -0.09 0.02 -0.08 -0.04 2.99 2.80 3d6xB1 ASN 116 H -0.25 0.24 0.12 -0.55 8.53 8.10 3d6xB1 ASN 116 HA -0.81 0.19 0.71 -0.75 4.76 4.09 3d6xB1 ASN 116 HB2 -1.24 0.08 0.03 -0.04 2.88 1.71 3d6xB1 ASN 116 HB3 -0.46 -0.04 0.08 -0.04 2.79 2.33 3d6xB1 ASN 116 HD21 -0.37 0.00 -0.10 -0.04 7.03 6.52 3d6xB1 ASN 116 HD22 -0.34 -0.07 -0.04 -0.04 7.74 7.25 3d6xB1 ARG 117 H -0.57 0.35 -0.01 -0.55 8.46 7.68 3d6xB1 ARG 117 HA -0.25 0.10 0.85 -0.75 4.34 4.29 3d6xB1 ARG 117 HB2 -0.19 -0.03 -0.23 -0.04 1.90 1.41 3d6xB1 ARG 117 HB3 -0.18 0.02 0.07 -0.04 1.80 1.67 3d6xB1 ARG 117 HG2 -0.12 -0.02 -0.09 -0.04 1.67 1.40 3d6xB1 ARG 117 HG3 -0.13 0.03 0.05 -0.04 1.67 1.58 3d6xB1 ARG 117 HD2 -0.10 -0.00 -0.04 -0.04 3.22 3.04 3d6xB1 ARG 117 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 3d6xB1 GLY 118 H -0.18 0.11 0.08 -0.55 8.43 7.90 3d6xB1 GLY 118 HA2 -0.10 0.04 0.33 -0.51 4.01 3.77 3d6xB1 GLY 118 HA3 -0.09 -0.05 0.53 -0.51 4.01 3.89 3d6xB1 ASN 119 H -0.07 0.04 0.23 -0.55 8.53 8.19 3d6xB1 ASN 119 HA 0.06 0.20 0.55 -0.75 4.76 4.82 3d6xB1 ASN 119 HB2 0.05 0.49 0.29 -0.04 2.88 3.67 3d6xB1 ASN 119 HB3 0.02 -0.12 0.11 -0.04 2.79 2.75 3d6xB1 ASN 119 HD21 0.00 -0.13 0.03 -0.04 7.03 6.89 3d6xB1 ASN 119 HD22 0.02 0.19 0.04 -0.04 7.74 7.94 3d6xB1 TRP 121 HA -0.28 -0.02 0.39 -0.75 4.62 3.95 3d6xB1 TRP 121 HB2 -0.25 -0.06 -0.02 -0.04 3.23 2.86 3d6xB1 TRP 121 HB3 -0.88 -0.03 -0.08 -0.04 3.23 2.20 3d6xB1 TRP 121 HD1 -0.13 0.16 -0.80 -0.04 7.22 6.41 3d6xB1 TRP 121 HE1 -0.07 0.06 -0.08 -0.04 10.20 10.07 3d6xB1 TRP 121 HE3 -0.32 0.00 -0.04 -0.04 7.59 7.19 3d6xB1 TRP 121 HZ2 -0.03 0.09 -0.02 -0.04 7.44 7.44 3d6xB1 TRP 121 HZ3 -0.04 0.02 -0.07 -0.04 7.13 7.00 3d6xB1 TRP 121 HH2 -0.01 0.05 0.03 -0.04 7.19 7.21 3d6xB1 ILE 122 H -0.26 0.52 0.32 -0.55 8.25 8.28 3d6xB1 ILE 122 HA -0.05 0.33 1.07 -0.75 4.18 4.78 3d6xB1 ILE 122 HB -0.09 -0.17 0.17 -0.04 1.89 1.76 3d6xB1 ILE 122 HG12 -0.07 0.24 -0.40 -0.04 1.49 1.22 3d6xB1 ILE 122 HG13 -0.14 -0.00 -0.24 -0.04 1.21 0.78 3d6xB1 ILE 122 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 3d6xB1 ILE 122 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.66 3d6xB1 PHE 123 H 0.27 0.70 0.36 -0.55 8.34 9.11 3d6xB1 PHE 123 HA 0.11 0.24 1.24 -0.75 4.62 5.46 3d6xB1 PHE 123 HB2 0.14 -0.14 0.01 -0.04 3.15 3.10 3d6xB1 PHE 123 HB3 0.10 0.24 -0.08 -0.04 3.06 3.28 3d6xB1 PHE 123 HD2 0.19 0.09 -0.22 -0.04 7.28 7.30 3d6xB1 PHE 123 HE2 -0.11 -0.01 -0.22 -0.04 7.38 7.00 3d6xB1 PHE 123 HZ -0.29 0.05 -0.17 -0.04 7.32 6.86 3d6xB1 LYS 124 H 0.19 0.68 0.39 -0.55 8.42 9.12 3d6xB1 LYS 124 HA 0.10 0.05 0.99 -0.75 4.32 4.71 3d6xB1 LYS 124 HB2 0.08 -0.07 0.12 -0.04 1.87 1.97 3d6xB1 LYS 124 HB3 0.11 0.06 0.19 -0.04 1.79 2.10 3d6xB1 LYS 124 HG2 0.07 0.07 -0.09 -0.04 1.46 1.47 3d6xB1 LYS 124 HG3 0.05 -0.06 0.04 -0.04 1.46 1.46 3d6xB1 LYS 124 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 3d6xB1 LYS 124 HD3 0.08 0.01 -0.08 -0.04 1.68 1.65 3d6xB1 LYS 124 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 3d6xB1 LYS 124 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 3d6xB1 GLY 125 H 0.07 0.67 0.42 -0.55 8.43 9.04 3d6xB1 GLY 125 HA2 0.07 0.46 1.19 -0.51 4.01 5.23 3d6xB1 GLY 125 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 3d6xB1 GLN 126 H 0.06 0.61 0.34 -0.55 8.47 8.94 3d6xB1 GLN 126 HA -0.13 0.23 1.03 -0.75 4.36 4.73 3d6xB1 GLN 126 HB2 0.15 -0.03 0.07 -0.04 2.15 2.30 3d6xB1 GLN 126 HB3 -0.46 -0.03 0.04 -0.04 2.02 1.53 3d6xB1 GLN 126 HG2 -0.03 0.02 0.04 -0.04 2.40 2.39 3d6xB1 GLN 126 HG3 0.05 -0.00 -0.54 -0.04 2.39 1.86 3d6xB1 GLN 126 HE21 0.17 -0.04 -0.05 -0.04 6.97 7.02 3d6xB1 GLN 126 HE22 0.07 0.00 -0.03 -0.04 7.69 7.69 3d6xB1 ALA 127 H -0.29 0.56 0.41 -0.55 8.40 8.53 3d6xB1 ALA 127 HA -0.07 0.53 1.23 -0.75 4.34 5.28 3d6xB1 ALA 127 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 3d6xB1 PHE 128 H 0.05 0.58 0.43 -0.55 8.34 8.85 3d6xB1 PHE 128 HA -0.00 0.38 1.03 -0.75 4.62 5.27 3d6xB1 PHE 128 HB2 -0.03 -0.02 -0.01 -0.04 3.15 3.06 3d6xB1 PHE 128 HB3 -0.02 -0.20 -0.13 -0.04 3.06 2.66 3d6xB1 PHE 128 HD2 0.01 0.01 -0.53 -0.04 7.28 6.73 3d6xB1 PHE 128 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 3d6xB1 PHE 128 HZ 0.02 0.03 -0.10 -0.04 7.32 7.23 3d6xB1 VAL 129 H 0.14 0.60 0.21 -0.55 8.24 8.64 3d6xB1 VAL 129 HA 0.01 0.24 0.76 -0.75 4.13 4.39 3d6xB1 VAL 129 HB 0.02 0.07 0.15 -0.04 2.12 2.32 3d6xB1 VAL 129 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 3d6xB1 VAL 129 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 3d6xB1 ASP 130 H -0.01 0.22 0.15 -0.55 8.40 8.21 3d6xB1 ASP 130 HA -0.02 0.04 0.33 -0.75 4.63 4.23 3d6xB1 ASP 130 HB2 0.00 0.14 0.19 -0.04 2.71 3.00 3d6xB1 ASP 130 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 3d6xB1 GLY 131 H 0.04 0.03 -0.33 -0.55 8.43 7.62 3d6xB1 GLY 131 HA2 -0.13 0.00 0.19 -0.51 4.01 3.56 3d6xB1 GLY 131 HA3 -0.04 0.12 0.37 -0.51 4.01 3.94 3d6xB1 ASN 132 H 0.11 0.41 -0.49 -0.55 8.53 8.01 3d6xB1 ASN 132 HA 0.14 0.16 1.01 -0.75 4.76 5.32 3d6xB1 ASN 132 HB2 0.07 0.15 0.16 -0.04 2.88 3.22 3d6xB1 ASN 132 HB3 0.07 0.06 0.00 -0.04 2.79 2.88 3d6xB1 ASN 132 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.96 3d6xB1 ASN 132 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 3d6xB1 LEU 133 H 0.20 0.15 0.11 -0.55 8.37 8.28 3d6xB1 LEU 133 HA -0.41 0.16 0.59 -0.75 4.35 3.94 3d6xB1 LEU 133 HB2 0.13 0.01 0.10 -0.04 1.64 1.84 3d6xB1 LEU 133 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 3d6xB1 LEU 133 HG -0.17 -0.04 -0.16 -0.04 1.64 1.23 3d6xB1 LEU 133 HD13 -0.44 0.04 0.05 -0.04 0.93 0.54 3d6xB1 LEU 133 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3d6xB1 VAL 134 H -0.22 0.68 0.52 -0.55 8.24 8.67 3d6xB1 VAL 134 HA 0.01 0.05 1.08 -0.75 4.13 4.52 3d6xB1 VAL 134 HB 0.05 0.17 0.10 -0.04 2.12 2.40 3d6xB1 VAL 134 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 3d6xB1 VAL 134 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 3d6xB1 ALA 135 H -0.15 0.27 0.41 -0.55 8.40 8.38 3d6xB1 ALA 135 HA -0.06 0.32 0.72 -0.75 4.34 4.57 3d6xB1 ALA 135 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 3d6xB1 GLU 136 H -0.19 0.46 0.42 -0.55 8.60 8.75 3d6xB1 GLU 136 HA -0.08 0.23 0.72 -0.75 4.29 4.40 3d6xB1 GLU 136 HB2 -0.05 0.14 0.28 -0.04 2.09 2.42 3d6xB1 GLU 136 HB3 -0.10 -0.05 -0.04 -0.04 1.99 1.75 3d6xB1 GLU 136 HG2 -0.09 -0.09 0.03 -0.04 2.34 2.14 3d6xB1 GLU 136 HG3 -0.07 0.14 -0.15 -0.04 2.34 2.22 3d6xB1 ALA 137 H -0.03 0.66 0.41 -0.55 8.40 8.90 3d6xB1 ALA 137 HA -0.05 0.26 0.49 -0.75 4.34 4.29 3d6xB1 ALA 137 HB3 -0.05 0.00 -0.13 -0.04 1.41 1.19 3d6xB1 GLU 138 H 0.01 0.64 0.30 -0.55 8.60 9.00 3d6xB1 GLU 138 HA 0.09 0.41 1.17 -0.75 4.29 5.20 3d6xB1 GLU 138 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 3d6xB1 GLU 138 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.92 3d6xB1 GLU 138 HG2 0.06 0.17 0.08 -0.04 2.34 2.61 3d6xB1 GLU 138 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.28 3d6xB1 LEU 139 H 0.23 0.57 0.30 -0.55 8.37 8.92 3d6xB1 LEU 139 HA 0.18 0.19 0.98 -0.75 4.35 4.95 3d6xB1 LEU 139 HB2 0.50 -0.05 0.09 -0.04 1.64 2.15 3d6xB1 LEU 139 HB3 0.51 0.07 -0.02 -0.04 1.64 2.15 3d6xB1 LEU 139 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 3d6xB1 LEU 139 HD13 -0.22 0.02 -0.04 -0.04 0.93 0.65 3d6xB1 LEU 139 HD23 0.05 0.03 -0.44 -0.04 0.89 0.48 3d6xB1 LYS 140 H 0.19 0.59 0.31 -0.55 8.42 8.96 3d6xB1 LYS 140 HA 0.10 0.36 1.13 -0.75 4.32 5.15 3d6xB1 LYS 140 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 3d6xB1 LYS 140 HB3 0.05 -0.16 0.16 -0.04 1.79 1.80 3d6xB1 LYS 140 HG2 -0.03 0.00 -0.24 -0.04 1.46 1.16 3d6xB1 LYS 140 HG3 -0.02 0.15 0.03 -0.04 1.46 1.58 3d6xB1 LYS 140 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.54 3d6xB1 LYS 140 HD3 -0.01 -0.08 -0.11 -0.04 1.68 1.43 3d6xB1 LYS 140 HE2 -0.05 -0.05 -0.11 -0.04 2.99 2.74 3d6xB1 LYS 140 HE3 -0.04 0.13 -0.08 -0.04 2.99 2.95 3d6xB1 ALA 141 H -0.00 0.91 0.32 -0.55 8.40 9.09 3d6xB1 ALA 141 HA -0.30 0.10 1.04 -0.75 4.34 4.43 3d6xB1 ALA 141 HB3 -0.81 -0.01 -0.12 -0.04 1.41 0.43 3d6xB1 ILE 143 HA -0.02 -0.04 0.51 -0.75 4.18 3.87 3d6xB1 ILE 143 HB -0.14 -0.08 -0.01 -0.04 1.89 1.61 3d6xB1 ILE 143 HG12 0.06 -0.06 -0.19 -0.04 1.49 1.26 3d6xB1 ILE 143 HG13 -0.02 0.02 -0.23 -0.04 1.21 0.94 3d6xB1 ILE 143 HG23 0.31 0.00 -0.03 -0.04 0.93 1.16 3d6xB1 ILE 143 HD13 -0.14 -0.00 -0.20 -0.04 0.88 0.51 3d6xB1 VAL 144 H 0.04 0.54 0.36 -0.55 8.24 8.63 3d6xB1 VAL 144 HA 0.04 0.19 0.95 -0.75 4.13 4.56 3d6xB1 VAL 144 HB 0.04 -0.15 0.08 -0.04 2.12 2.04 3d6xB1 VAL 144 HG13 0.05 0.03 -0.17 -0.04 0.97 0.83 3d6xB1 VAL 144 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.91 3d6xB1 ASP 145 H 0.04 0.11 0.08 -0.55 8.40 8.08 3d6xB1 ASP 145 HA 0.05 0.20 0.45 -0.75 4.63 4.59 3d6xB1 ASP 145 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 3d6xB1 ASP 145 HB3 0.04 0.11 0.07 -0.04 2.70 2.88