============================================================================= 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 13 0.840 -0.637 -5.045 -3.568 -99.200 -91.000 TYR 34 0.840 2.048 -13.443 -3.739 -99.200 -91.000 HIS 36 0.900 7.330 -14.620 -4.821 -99.200 -91.000 HIS 38 0.900 2.484 -21.321 -9.532 -99.200 -91.000 HIS 52 0.900 9.984 -9.170 2.001 -99.200 -91.000 PHE 58 1.000 10.347 -3.984 0.452 -99.200 -91.000 TYR 68 0.840 -0.557 -3.163 -11.083 -99.200 -91.000 TYR 71 0.840 -1.663 5.809 -24.670 -99.200 -91.000 PHE 84 1.000 3.401 24.180 -17.814 -99.200 -91.000 PHE 96 1.000 7.582 21.366 -17.302 -99.200 -91.000 HIS 116 0.900 -2.267 24.706 -27.345 -99.200 -91.000 HIS 123 0.900 5.246 8.170 -25.266 -99.200 -91.000 PHE 132 1.000 4.416 -1.550 -6.880 -99.200 -91.000 HIS 149 0.900 -5.033 -28.337 -6.257 -99.200 -91.000 HIS 151 0.900 -6.317 -21.314 -8.233 -99.200 -91.000 HIS 153 0.900 -7.039 -25.888 -1.178 -99.200 -91.000 HIS 156 0.900 -4.258 -15.510 5.520 -99.200 -91.000 HIS 158 0.900 -12.041 -21.042 -0.178 -99.200 -91.000 HIS 159 0.900 -13.628 -14.039 1.016 -99.200 -91.000 HIS 160 0.900 -18.891 -23.088 1.535 -99.200 -91.000 HIS 162 0.900 -26.634 -20.782 -0.117 -99.200 -91.000 HIS 164 0.900 -27.766 -21.351 -6.514 -99.200 -91.000 HIS 166 0.900 -26.721 -17.002 -15.265 -99.200 -91.000 HIS 167 0.900 -35.543 -14.743 -11.667 -99.200 -91.000 HIS 168 0.900 -29.355 -10.595 -17.360 -99.200 -91.000 HIS 169 0.900 -36.651 -16.303 -19.082 -99.200 -91.000 HIS 170 0.900 -39.118 -11.308 -22.015 -99.200 -91.000 HIS 171 0.900 -33.094 -6.132 -19.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8iA3 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.87 2k8iA3 MET 1 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 2k8iA3 MET 1 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.01 2k8iA3 MET 1 HG2 -0.01 -0.03 -0.20 -0.04 2.63 2.35 2k8iA3 MET 1 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.53 2k8iA3 MET 1 HE3 0.02 -0.01 0.10 -0.04 2.10 2.16 2k8iA3 LYS 2 H -0.03 0.08 0.07 -0.55 8.42 7.98 2k8iA3 LYS 2 HA -0.04 0.26 0.88 -0.75 4.32 4.66 2k8iA3 LYS 2 HB2 -0.07 0.05 -0.10 -0.04 1.87 1.71 2k8iA3 LYS 2 HB3 -0.03 0.04 -0.22 -0.04 1.79 1.53 2k8iA3 LYS 2 HG2 -0.03 -0.07 -0.03 -0.04 1.46 1.29 2k8iA3 LYS 2 HG3 -0.05 -0.02 -0.28 -0.04 1.46 1.06 2k8iA3 LYS 2 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 2k8iA3 LYS 2 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 2k8iA3 LYS 2 HE2 -0.06 0.05 -0.05 -0.04 2.99 2.89 2k8iA3 LYS 2 HE3 -0.06 0.09 -0.05 -0.04 2.99 2.93 2k8iA3 VAL 3 H -0.15 0.48 0.14 -0.55 8.24 8.16 2k8iA3 VAL 3 HA -0.18 0.04 0.52 -0.75 4.13 3.75 2k8iA3 VAL 3 HB -0.25 -0.01 0.00 -0.04 2.12 1.82 2k8iA3 VAL 3 HG13 -0.37 0.23 0.15 -0.04 0.97 0.95 2k8iA3 VAL 3 HG23 -0.62 -0.03 -0.26 -0.04 0.95 -0.00 2k8iA3 ALA 4 H -0.16 0.25 0.21 -0.55 8.40 8.16 2k8iA3 ALA 4 HA -0.08 0.09 0.48 -0.75 4.34 4.08 2k8iA3 ALA 4 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2k8iA3 LYS 5 H 0.06 0.12 0.11 -0.55 8.42 8.16 2k8iA3 LYS 5 HA 0.22 0.14 0.33 -0.75 4.32 4.26 2k8iA3 LYS 5 HB2 0.08 -0.01 0.12 -0.04 1.87 2.02 2k8iA3 LYS 5 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 2k8iA3 LYS 5 HG2 0.07 -0.01 0.04 -0.04 1.46 1.52 2k8iA3 LYS 5 HG3 0.08 0.03 0.24 -0.04 1.46 1.77 2k8iA3 LYS 5 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.69 2k8iA3 LYS 5 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2k8iA3 LYS 5 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.92 2k8iA3 LYS 5 HE3 -0.10 0.26 0.14 -0.04 2.99 3.24 2k8iA3 ASP 6 H 0.15 0.30 0.16 -0.55 8.40 8.45 2k8iA3 ASP 6 HA 0.06 0.02 0.24 -0.75 4.63 4.19 2k8iA3 ASP 6 HB2 0.02 -0.10 0.19 -0.04 2.71 2.77 2k8iA3 ASP 6 HB3 0.09 0.03 0.06 -0.04 2.70 2.85 2k8iA3 LEU 7 H 0.03 0.27 -1.27 -0.55 8.37 6.86 2k8iA3 LEU 7 HA -0.04 -0.05 1.13 -0.75 4.35 4.63 2k8iA3 LEU 7 HB2 -0.07 -0.04 0.16 -0.04 1.64 1.64 2k8iA3 LEU 7 HB3 -0.06 0.07 -0.09 -0.04 1.64 1.51 2k8iA3 LEU 7 HG -0.02 0.21 -0.16 -0.04 1.64 1.63 2k8iA3 LEU 7 HD13 -0.05 -0.05 -0.01 -0.04 0.93 0.79 2k8iA3 LEU 7 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 2k8iA3 VAL 8 H -0.07 0.07 0.15 -0.55 8.24 7.83 2k8iA3 VAL 8 HA -0.19 -0.05 0.66 -0.75 4.13 3.80 2k8iA3 VAL 8 HB -0.09 -0.08 0.11 -0.04 2.12 2.02 2k8iA3 VAL 8 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 2k8iA3 VAL 8 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 2k8iA3 VAL 9 H -0.34 0.47 0.34 -0.55 8.24 8.16 2k8iA3 VAL 9 HA -0.08 0.18 0.92 -0.75 4.13 4.40 2k8iA3 VAL 9 HB -0.49 -0.12 -0.02 -0.04 2.12 1.45 2k8iA3 VAL 9 HG13 0.12 0.02 -0.22 -0.04 0.97 0.84 2k8iA3 VAL 9 HG23 -0.13 0.04 -0.18 -0.04 0.95 0.64 2k8iA3 SER 10 H 0.06 0.65 0.33 -0.55 8.46 8.95 2k8iA3 SER 10 HA 0.20 0.38 1.10 -0.75 4.49 5.42 2k8iA3 SER 10 HB2 0.18 -0.08 0.08 -0.04 3.95 4.10 2k8iA3 SER 10 HB3 0.24 0.05 0.07 -0.04 3.93 4.25 2k8iA3 LEU 11 H 0.21 0.53 0.35 -0.55 8.37 8.92 2k8iA3 LEU 11 HA 0.14 -0.12 0.81 -0.75 4.35 4.44 2k8iA3 LEU 11 HB2 0.19 -0.01 -0.17 -0.04 1.64 1.60 2k8iA3 LEU 11 HB3 0.23 0.16 -0.31 -0.04 1.64 1.67 2k8iA3 LEU 11 HG 0.21 0.04 -0.26 -0.04 1.64 1.59 2k8iA3 LEU 11 HD13 0.32 -0.00 -0.17 -0.04 0.93 1.03 2k8iA3 LEU 11 HD23 0.19 -0.02 -0.43 -0.04 0.89 0.59 2k8iA3 ALA 12 H 0.12 0.61 0.18 -0.55 8.40 8.77 2k8iA3 ALA 12 HA 0.07 0.09 1.04 -0.75 4.34 4.78 2k8iA3 ALA 12 HB3 0.03 0.02 -0.13 -0.04 1.41 1.29 2k8iA3 TYR 13 H -0.11 0.18 0.30 -0.55 8.29 8.11 2k8iA3 TYR 13 HA 0.01 0.54 1.24 -0.75 4.56 5.59 2k8iA3 TYR 13 HB2 0.05 -0.02 -0.13 -0.04 3.06 2.91 2k8iA3 TYR 13 HB3 0.00 -0.05 -0.22 -0.04 2.98 2.67 2k8iA3 TYR 13 HD2 0.10 0.02 -0.26 -0.04 7.15 6.97 2k8iA3 TYR 13 HE2 0.08 0.01 -0.09 -0.04 6.85 6.81 2k8iA3 GLN 14 H 0.18 0.37 0.27 -0.55 8.47 8.74 2k8iA3 GLN 14 HA -0.03 0.12 1.11 -0.75 4.36 4.80 2k8iA3 GLN 14 HB2 -0.00 0.05 -0.04 -0.04 2.15 2.12 2k8iA3 GLN 14 HB3 0.03 -0.06 0.20 -0.04 2.02 2.15 2k8iA3 GLN 14 HG2 -0.00 0.05 -0.14 -0.04 2.40 2.27 2k8iA3 GLN 14 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 2k8iA3 GLN 14 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 2k8iA3 GLN 14 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2k8iA3 VAL 15 H 0.11 0.47 0.24 -0.55 8.24 8.50 2k8iA3 VAL 15 HA 0.12 0.27 1.11 -0.75 4.13 4.88 2k8iA3 VAL 15 HB 0.67 -0.05 -0.05 -0.04 2.12 2.65 2k8iA3 VAL 15 HG13 0.13 -0.06 0.04 -0.04 0.97 1.04 2k8iA3 VAL 15 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.86 2k8iA3 ARG 16 H -0.15 0.92 0.50 -0.55 8.46 9.18 2k8iA3 ARG 16 HA -0.05 0.14 1.04 -0.75 4.34 4.73 2k8iA3 ARG 16 HB2 -0.03 -0.05 -0.25 -0.04 1.90 1.52 2k8iA3 ARG 16 HB3 -0.06 0.06 0.00 -0.04 1.80 1.76 2k8iA3 ARG 16 HG2 -0.04 0.09 0.02 -0.04 1.67 1.69 2k8iA3 ARG 16 HG3 -0.03 -0.05 -0.50 -0.04 1.67 1.05 2k8iA3 ARG 16 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.10 2k8iA3 ARG 16 HD3 -0.02 0.00 -0.14 -0.04 3.22 3.02 2k8iA3 THR 17 H -0.05 0.55 0.35 -0.55 8.28 8.58 2k8iA3 THR 17 HA -0.08 0.20 0.93 -0.75 4.39 4.68 2k8iA3 THR 17 HB -0.04 -0.04 0.26 -0.04 4.32 4.47 2k8iA3 THR 17 HG23 -0.04 0.05 0.07 -0.04 1.22 1.27 2k8iA3 GLU 18 H -0.05 0.31 0.22 -0.55 8.60 8.53 2k8iA3 GLU 18 HA -0.04 0.13 0.38 -0.75 4.29 4.00 2k8iA3 GLU 18 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 2k8iA3 GLU 18 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2k8iA3 GLU 18 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 2k8iA3 GLU 18 HG3 -0.04 0.09 -0.08 -0.04 2.34 2.27 2k8iA3 ASP 19 H -0.03 -0.06 -0.33 -0.55 8.40 7.44 2k8iA3 ASP 19 HA -0.01 0.16 0.53 -0.75 4.63 4.56 2k8iA3 ASP 19 HB2 -0.01 -0.10 0.04 -0.04 2.71 2.60 2k8iA3 ASP 19 HB3 -0.00 0.19 0.06 -0.04 2.70 2.91 2k8iA3 GLY 20 H -0.03 0.01 -0.28 -0.55 8.43 7.58 2k8iA3 GLY 20 HA2 -0.02 0.05 0.16 -0.51 4.01 3.69 2k8iA3 GLY 20 HA3 -0.01 0.22 0.67 -0.51 4.01 4.38 2k8iA3 VAL 21 H -0.03 -0.09 0.11 -0.55 8.24 7.68 2k8iA3 VAL 21 HA -0.02 0.26 1.03 -0.75 4.13 4.65 2k8iA3 VAL 21 HB -0.02 0.18 0.01 -0.04 2.12 2.25 2k8iA3 VAL 21 HG13 -0.03 -0.04 -0.00 -0.04 0.97 0.85 2k8iA3 VAL 21 HG23 -0.02 0.04 -0.00 -0.04 0.95 0.92 2k8iA3 LEU 22 H -0.02 0.21 0.15 -0.55 8.37 8.15 2k8iA3 LEU 22 HA -0.03 0.11 0.74 -0.75 4.35 4.42 2k8iA3 LEU 22 HB2 -0.02 0.02 0.01 -0.04 1.64 1.61 2k8iA3 LEU 22 HB3 -0.02 0.01 0.12 -0.04 1.64 1.70 2k8iA3 LEU 22 HG -0.03 -0.02 -0.35 -0.04 1.64 1.20 2k8iA3 LEU 22 HD13 -0.02 0.09 -0.02 -0.04 0.93 0.93 2k8iA3 LEU 22 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 2k8iA3 VAL 23 H -0.03 0.50 0.43 -0.55 8.24 8.59 2k8iA3 VAL 23 HA -0.05 0.20 0.94 -0.75 4.13 4.47 2k8iA3 VAL 23 HB -0.09 -0.03 0.03 -0.04 2.12 2.00 2k8iA3 VAL 23 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2k8iA3 VAL 23 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2k8iA3 ASP 24 H -0.03 0.40 0.35 -0.55 8.40 8.58 2k8iA3 ASP 24 HA -0.05 0.16 0.44 -0.75 4.63 4.42 2k8iA3 ASP 24 HB2 -0.09 0.08 -0.24 -0.04 2.71 2.42 2k8iA3 ASP 24 HB3 -0.02 -0.08 -0.05 -0.04 2.70 2.51 2k8iA3 GLU 25 H -0.10 0.26 0.15 -0.55 8.60 8.36 2k8iA3 GLU 25 HA -0.22 0.04 0.79 -0.75 4.29 4.14 2k8iA3 GLU 25 HB2 -0.06 0.08 -0.10 -0.04 2.09 1.97 2k8iA3 GLU 25 HB3 -0.07 -0.02 -0.04 -0.04 1.99 1.82 2k8iA3 GLU 25 HG2 -0.11 0.00 -0.54 -0.04 2.34 1.65 2k8iA3 GLU 25 HG3 -0.08 0.01 -0.05 -0.04 2.34 2.18 2k8iA3 SER 26 H -0.62 0.65 0.34 -0.55 8.46 8.28 2k8iA3 SER 26 HA -0.16 0.23 1.01 -0.75 4.49 4.82 2k8iA3 SER 26 HB2 -0.40 -0.37 0.40 -0.04 3.95 3.53 2k8iA3 SER 26 HB3 -0.09 0.17 0.15 -0.04 3.93 4.12 2k8iA3 PRO 27 HA -0.04 0.07 0.22 -0.51 4.44 4.17 2k8iA3 PRO 27 HB2 -0.02 -0.23 0.05 -0.04 2.28 2.04 2k8iA3 PRO 27 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 2k8iA3 PRO 27 HG2 -0.02 -0.08 0.10 -0.04 2.03 1.99 2k8iA3 PRO 27 HG3 -0.03 0.07 0.07 -0.04 2.03 2.11 2k8iA3 PRO 27 HD2 -0.05 0.21 0.29 -0.04 3.68 4.09 2k8iA3 PRO 27 HD3 -0.07 0.26 0.12 -0.04 3.65 3.92 2k8iA3 VAL 28 H -0.01 0.16 0.11 -0.55 8.24 7.95 2k8iA3 VAL 28 HA 0.00 0.14 0.41 -0.75 4.13 3.93 2k8iA3 VAL 28 HB 0.00 0.05 0.07 -0.04 2.12 2.20 2k8iA3 VAL 28 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2k8iA3 VAL 28 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.78 2k8iA3 SER 29 H -0.01 -0.07 -0.41 -0.55 8.46 7.42 2k8iA3 SER 29 HA -0.01 0.14 0.52 -0.75 4.49 4.39 2k8iA3 SER 29 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 2k8iA3 SER 29 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2k8iA3 ALA 30 H -0.01 0.09 -0.37 -0.55 8.40 7.56 2k8iA3 ALA 30 HA -0.01 0.16 0.52 -0.75 4.34 4.26 2k8iA3 ALA 30 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 2k8iA3 PRO 31 HA 0.05 0.13 0.22 -0.51 4.44 4.33 2k8iA3 PRO 31 HB2 0.12 0.04 -0.12 -0.04 2.28 2.28 2k8iA3 PRO 31 HB3 0.07 -0.08 -0.08 -0.04 2.02 1.89 2k8iA3 PRO 31 HG2 -0.18 -0.00 -0.06 -0.04 2.03 1.75 2k8iA3 PRO 31 HG3 -0.04 0.11 -0.09 -0.04 2.03 1.96 2k8iA3 PRO 31 HD2 -0.03 0.04 0.05 -0.04 3.68 3.70 2k8iA3 PRO 31 HD3 -0.06 0.22 -0.04 -0.04 3.65 3.73 2k8iA3 LEU 32 H 0.15 0.84 0.46 -0.55 8.37 9.28 2k8iA3 LEU 32 HA 0.16 0.08 0.77 -0.75 4.35 4.60 2k8iA3 LEU 32 HB2 0.32 0.03 0.23 -0.04 1.64 2.18 2k8iA3 LEU 32 HB3 0.29 -0.09 0.07 -0.04 1.64 1.87 2k8iA3 LEU 32 HG 0.39 0.00 0.03 -0.04 1.64 2.01 2k8iA3 LEU 32 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.67 2k8iA3 LEU 32 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.91 2k8iA3 ASP 33 H 0.18 0.21 0.15 -0.55 8.40 8.39 2k8iA3 ASP 33 HA 0.18 0.23 1.01 -0.75 4.63 5.30 2k8iA3 ASP 33 HB2 0.11 0.02 0.10 -0.04 2.71 2.90 2k8iA3 ASP 33 HB3 0.06 -0.08 -0.05 -0.04 2.70 2.59 2k8iA3 TYR 34 H 0.05 0.52 0.24 -0.55 8.29 8.55 2k8iA3 TYR 34 HA 0.03 0.12 0.71 -0.75 4.56 4.66 2k8iA3 TYR 34 HB2 0.02 -0.05 -0.00 -0.04 3.06 2.98 2k8iA3 TYR 34 HB3 0.05 0.05 -0.48 -0.04 2.98 2.56 2k8iA3 TYR 34 HD2 0.04 0.01 -0.37 -0.04 7.15 6.79 2k8iA3 TYR 34 HE2 0.06 -0.07 -0.25 -0.04 6.85 6.55 2k8iA3 LEU 35 H 0.11 0.23 0.03 -0.55 8.37 8.19 2k8iA3 LEU 35 HA -0.21 0.12 0.84 -0.75 4.35 4.35 2k8iA3 LEU 35 HB2 -0.14 -0.01 -0.33 -0.04 1.64 1.12 2k8iA3 LEU 35 HB3 -0.17 0.06 -0.07 -0.04 1.64 1.42 2k8iA3 LEU 35 HG -0.30 0.06 -0.40 -0.04 1.64 0.95 2k8iA3 LEU 35 HD13 -0.13 -0.01 -0.28 -0.04 0.93 0.47 2k8iA3 LEU 35 HD23 -0.64 0.04 -0.25 -0.04 0.89 -0.00 2k8iA3 HIS 36 H -0.13 0.34 -0.05 -0.55 8.41 8.02 2k8iA3 HIS 36 HA 0.35 -0.09 0.26 -0.75 4.63 4.40 2k8iA3 HIS 36 HB2 -0.15 0.05 0.05 -0.04 3.26 3.17 2k8iA3 HIS 36 HB3 -0.03 0.27 0.12 -0.04 3.20 3.51 2k8iA3 HIS 36 HD2 0.03 -0.09 -0.68 -0.04 6.97 6.19 2k8iA3 HIS 36 HE1 0.05 0.28 -0.02 -0.04 7.75 8.02 2k8iA3 GLY 37 H -0.34 0.09 0.18 -0.55 8.43 7.81 2k8iA3 GLY 37 HA2 -0.11 0.03 0.35 -0.51 4.01 3.77 2k8iA3 GLY 37 HA3 0.05 0.07 0.61 -0.51 4.01 4.23 2k8iA3 HIS 38 H 0.08 0.01 0.03 -0.55 8.41 7.98 2k8iA3 HIS 38 HA -0.03 0.24 0.72 -0.75 4.63 4.80 2k8iA3 HIS 38 HB2 0.00 0.18 -0.09 -0.04 3.26 3.31 2k8iA3 HIS 38 HB3 -0.03 0.06 0.12 -0.04 3.20 3.31 2k8iA3 HIS 38 HD2 -0.01 -0.01 -0.46 -0.04 6.97 6.44 2k8iA3 HIS 38 HE1 -0.02 0.15 0.03 -0.04 7.75 7.87 2k8iA3 GLY 39 H -0.03 -0.02 0.03 -0.55 8.43 7.86 2k8iA3 GLY 39 HA2 -0.07 0.01 0.25 -0.51 4.01 3.69 2k8iA3 GLY 39 HA3 -0.03 0.15 0.35 -0.51 4.01 3.97 2k8iA3 SER 40 H 0.03 -0.06 -0.17 -0.55 8.46 7.71 2k8iA3 SER 40 HA 0.03 0.19 0.41 -0.75 4.49 4.37 2k8iA3 SER 40 HB2 0.11 -0.08 -0.02 -0.04 3.95 3.93 2k8iA3 SER 40 HB3 0.15 0.04 0.00 -0.04 3.93 4.07 2k8iA3 LEU 41 H -0.18 0.10 -0.11 -0.55 8.37 7.64 2k8iA3 LEU 41 HA -0.10 0.21 0.37 -0.75 4.35 4.07 2k8iA3 LEU 41 HB2 -0.24 -0.07 0.05 -0.04 1.64 1.33 2k8iA3 LEU 41 HB3 -0.12 0.16 0.02 -0.04 1.64 1.66 2k8iA3 LEU 41 HG -0.43 0.05 -0.22 -0.04 1.64 1.01 2k8iA3 LEU 41 HD13 -0.70 -0.03 -0.15 -0.04 0.93 0.01 2k8iA3 LEU 41 HD23 -0.63 0.00 -0.16 -0.04 0.89 0.06 2k8iA3 ILE 42 H -0.25 0.15 0.04 -0.55 8.25 7.65 2k8iA3 ILE 42 HA -0.21 0.09 0.31 -0.75 4.18 3.62 2k8iA3 ILE 42 HB -0.32 0.29 0.19 -0.04 1.89 2.02 2k8iA3 ILE 42 HG12 -0.46 -0.03 -0.04 -0.04 1.49 0.92 2k8iA3 ILE 42 HG13 -0.39 -0.33 -0.13 -0.04 1.21 0.31 2k8iA3 ILE 42 HG23 -0.80 0.01 -0.01 -0.04 0.93 0.09 2k8iA3 ILE 42 HD13 -0.59 0.02 -0.03 -0.04 0.88 0.23 2k8iA3 SER 43 H -0.15 0.27 0.21 -0.55 8.46 8.24 2k8iA3 SER 43 HA -0.13 0.04 0.35 -0.75 4.49 4.00 2k8iA3 SER 43 HB2 -0.08 0.08 0.17 -0.04 3.95 4.09 2k8iA3 SER 43 HB3 -0.07 0.01 0.09 -0.04 3.93 3.92 2k8iA3 GLY 44 H -0.13 0.53 -0.05 -0.55 8.43 8.23 2k8iA3 GLY 44 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 2k8iA3 GLY 44 HA3 -0.05 0.03 0.14 -0.51 4.01 3.62 2k8iA3 LEU 45 H -0.26 0.20 -0.47 -0.55 8.37 7.29 2k8iA3 LEU 45 HA -0.27 0.12 0.42 -0.75 4.35 3.87 2k8iA3 LEU 45 HB2 -0.91 -0.05 -0.07 -0.04 1.64 0.58 2k8iA3 LEU 45 HB3 -0.48 0.11 -0.05 -0.04 1.64 1.17 2k8iA3 LEU 45 HG -0.38 0.02 -0.32 -0.04 1.64 0.92 2k8iA3 LEU 45 HD13 -0.49 -0.00 -0.12 -0.04 0.93 0.28 2k8iA3 LEU 45 HD23 -0.91 -0.01 -0.17 -0.04 0.89 -0.24 2k8iA3 GLU 46 H -0.21 0.45 -0.10 -0.55 8.60 8.20 2k8iA3 GLU 46 HA 0.05 0.03 0.27 -0.75 4.29 3.89 2k8iA3 GLU 46 HB2 -0.17 0.09 0.12 -0.04 2.09 2.09 2k8iA3 GLU 46 HB3 -0.33 -0.05 -0.04 -0.04 1.99 1.53 2k8iA3 GLU 46 HG2 -0.25 -0.00 -0.05 -0.04 2.34 2.00 2k8iA3 GLU 46 HG3 -0.28 0.31 -0.02 -0.04 2.34 2.31 2k8iA3 THR 47 H -0.03 0.57 -0.19 -0.55 8.28 8.08 2k8iA3 THR 47 HA 0.07 0.00 0.39 -0.75 4.39 4.10 2k8iA3 THR 47 HB 0.01 0.08 0.05 -0.04 4.32 4.42 2k8iA3 THR 47 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 2k8iA3 ALA 48 H 0.04 0.22 -0.47 -0.55 8.40 7.64 2k8iA3 ALA 48 HA 0.12 0.08 0.48 -0.75 4.34 4.27 2k8iA3 ALA 48 HB3 0.18 -0.00 0.07 -0.04 1.41 1.62 2k8iA3 LEU 49 H 0.13 0.52 -0.11 -0.55 8.37 8.35 2k8iA3 LEU 49 HA 0.46 -0.00 0.40 -0.75 4.35 4.46 2k8iA3 LEU 49 HB2 0.21 0.09 0.04 -0.04 1.64 1.94 2k8iA3 LEU 49 HB3 0.14 -0.07 -0.09 -0.04 1.64 1.58 2k8iA3 LEU 49 HG 0.03 0.37 -0.24 -0.04 1.64 1.76 2k8iA3 LEU 49 HD13 -0.02 -0.05 -0.25 -0.04 0.93 0.57 2k8iA3 LEU 49 HD23 0.20 -0.02 -0.18 -0.04 0.89 0.86 2k8iA3 GLU 50 H 0.09 0.34 -0.36 -0.55 8.60 8.12 2k8iA3 GLU 50 HA -0.20 0.01 0.42 -0.75 4.29 3.77 2k8iA3 GLU 50 HB2 0.07 0.20 0.13 -0.04 2.09 2.44 2k8iA3 GLU 50 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 2k8iA3 GLU 50 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 2k8iA3 GLU 50 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 2k8iA3 GLY 51 H -0.10 0.20 0.16 -0.55 8.43 8.15 2k8iA3 GLY 51 HA2 -0.05 -0.04 0.40 -0.51 4.01 3.81 2k8iA3 GLY 51 HA3 -0.03 0.13 0.52 -0.51 4.01 4.12 2k8iA3 HIS 52 H -0.27 0.31 -0.44 -0.55 8.41 7.47 2k8iA3 HIS 52 HA -0.04 0.18 0.74 -0.75 4.63 4.75 2k8iA3 HIS 52 HB2 -0.04 -0.11 0.14 -0.04 3.26 3.21 2k8iA3 HIS 52 HB3 -0.13 0.03 -0.04 -0.04 3.20 3.01 2k8iA3 HIS 52 HD2 -0.01 0.19 -0.01 -0.04 6.97 7.09 2k8iA3 HIS 52 HE1 0.15 -0.16 -0.13 -0.04 7.75 7.56 2k8iA3 GLU 53 H 0.19 0.12 0.17 -0.55 8.60 8.53 2k8iA3 GLU 53 HA 0.04 0.16 0.99 -0.75 4.29 4.73 2k8iA3 GLU 53 HB2 0.06 -0.03 0.09 -0.04 2.09 2.16 2k8iA3 GLU 53 HB3 0.04 0.03 0.21 -0.04 1.99 2.23 2k8iA3 GLU 53 HG2 0.00 0.22 -0.12 -0.04 2.34 2.40 2k8iA3 GLU 53 HG3 0.02 -0.12 -0.19 -0.04 2.34 2.01 2k8iA3 VAL 54 H 0.06 0.17 0.11 -0.55 8.24 8.03 2k8iA3 VAL 54 HA 0.13 0.01 0.36 -0.75 4.13 3.88 2k8iA3 VAL 54 HB 0.07 0.05 -0.33 -0.04 2.12 1.87 2k8iA3 VAL 54 HG13 0.04 0.00 0.09 -0.04 0.97 1.05 2k8iA3 VAL 54 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 2k8iA3 GLY 55 H 0.08 0.73 0.24 -0.55 8.43 8.94 2k8iA3 GLY 55 HA2 0.05 0.01 0.36 -0.51 4.01 3.91 2k8iA3 GLY 55 HA3 0.04 0.12 0.64 -0.51 4.01 4.31 2k8iA3 ASP 56 H 0.08 0.33 -0.38 -0.55 8.40 7.89 2k8iA3 ASP 56 HA 0.01 0.03 0.49 -0.75 4.63 4.40 2k8iA3 ASP 56 HB2 -0.15 0.16 0.13 -0.04 2.71 2.81 2k8iA3 ASP 56 HB3 -0.25 -0.03 -0.07 -0.04 2.70 2.31 2k8iA3 LYS 57 H 0.06 0.20 0.23 -0.55 8.42 8.35 2k8iA3 LYS 57 HA 0.06 0.41 0.96 -0.75 4.32 5.00 2k8iA3 LYS 57 HB2 0.04 0.01 -0.01 -0.04 1.87 1.87 2k8iA3 LYS 57 HB3 0.04 -0.05 0.15 -0.04 1.79 1.90 2k8iA3 LYS 57 HG2 0.00 0.14 0.01 -0.04 1.46 1.57 2k8iA3 LYS 57 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.33 2k8iA3 LYS 57 HD2 0.04 -0.02 -0.23 -0.04 1.69 1.44 2k8iA3 LYS 57 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.48 2k8iA3 LYS 57 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 2k8iA3 LYS 57 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2k8iA3 PHE 58 H -0.10 0.45 0.29 -0.55 8.34 8.43 2k8iA3 PHE 58 HA -0.00 0.14 0.72 -0.75 4.62 4.72 2k8iA3 PHE 58 HB2 -0.00 -0.04 0.17 -0.04 3.15 3.24 2k8iA3 PHE 58 HB3 -0.04 0.07 -0.20 -0.04 3.06 2.84 2k8iA3 PHE 58 HD2 -0.08 0.06 -0.21 -0.04 7.28 7.01 2k8iA3 PHE 58 HE2 -0.14 -0.02 -0.16 -0.04 7.38 7.02 2k8iA3 PHE 58 HZ 0.13 0.08 -0.31 -0.04 7.32 7.18 2k8iA3 ASP 59 H 0.22 0.20 0.23 -0.55 8.40 8.49 2k8iA3 ASP 59 HA -0.09 0.30 1.15 -0.75 4.63 5.24 2k8iA3 ASP 59 HB2 0.07 -0.02 0.09 -0.04 2.71 2.81 2k8iA3 ASP 59 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 2k8iA3 VAL 60 H 0.02 0.59 0.43 -0.55 8.24 8.73 2k8iA3 VAL 60 HA 0.19 0.21 0.96 -0.75 4.13 4.74 2k8iA3 VAL 60 HB 0.40 -0.14 0.05 -0.04 2.12 2.38 2k8iA3 VAL 60 HG13 0.22 0.01 -0.09 -0.04 0.97 1.07 2k8iA3 VAL 60 HG23 -0.24 0.06 -0.25 -0.04 0.95 0.47 2k8iA3 ALA 61 H 0.14 0.26 0.13 -0.55 8.40 8.38 2k8iA3 ALA 61 HA 0.00 0.44 1.06 -0.75 4.34 5.08 2k8iA3 ALA 61 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 2k8iA3 VAL 62 H 0.08 0.63 0.24 -0.55 8.24 8.64 2k8iA3 VAL 62 HA 0.10 0.19 0.97 -0.75 4.13 4.64 2k8iA3 VAL 62 HB 0.41 -0.04 -0.08 -0.04 2.12 2.36 2k8iA3 VAL 62 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 2k8iA3 VAL 62 HG23 0.19 0.01 -0.37 -0.04 0.95 0.73 2k8iA3 GLY 63 H 0.05 0.16 0.16 -0.55 8.43 8.25 2k8iA3 GLY 63 HA2 0.03 0.15 0.51 -0.51 4.01 4.19 2k8iA3 GLY 63 HA3 0.03 0.06 0.35 -0.51 4.01 3.93 2k8iA3 ALA 64 H 0.03 0.34 0.19 -0.55 8.40 8.41 2k8iA3 ALA 64 HA 0.06 0.37 0.32 -0.75 4.34 4.33 2k8iA3 ALA 64 HB3 0.05 0.09 0.08 -0.04 1.41 1.59 2k8iA3 ASN 65 H 0.02 -0.03 -0.60 -0.55 8.53 7.37 2k8iA3 ASN 65 HA 0.01 0.15 0.46 -0.75 4.76 4.63 2k8iA3 ASN 65 HB2 0.01 0.03 0.07 -0.04 2.88 2.94 2k8iA3 ASN 65 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 2k8iA3 ASN 65 HD21 -0.00 0.02 -0.19 -0.04 7.03 6.82 2k8iA3 ASN 65 HD22 0.00 -0.01 -0.12 -0.04 7.74 7.57 2k8iA3 ASP 66 H 0.01 0.43 -0.17 -0.55 8.40 8.12 2k8iA3 ASP 66 HA -0.04 0.21 0.92 -0.75 4.63 4.97 2k8iA3 ASP 66 HB2 0.01 0.03 0.06 -0.04 2.71 2.76 2k8iA3 ASP 66 HB3 -0.03 -0.18 0.10 -0.04 2.70 2.55 2k8iA3 ALA 67 H -0.00 0.24 -0.17 -0.55 8.40 7.92 2k8iA3 ALA 67 HA -0.22 -0.00 0.79 -0.75 4.34 4.15 2k8iA3 ALA 67 HB3 0.16 -0.01 -0.09 -0.04 1.41 1.42 2k8iA3 TYR 68 H -0.06 0.02 0.05 -0.55 8.29 7.74 2k8iA3 TYR 68 HA 0.05 0.18 0.71 -0.75 4.56 4.75 2k8iA3 TYR 68 HB2 0.07 0.05 -0.00 -0.04 3.06 3.13 2k8iA3 TYR 68 HB3 0.05 -0.04 0.18 -0.04 2.98 3.12 2k8iA3 TYR 68 HD2 0.13 0.03 -0.01 -0.04 7.15 7.26 2k8iA3 TYR 68 HE2 0.14 0.03 -0.03 -0.04 6.85 6.94 2k8iA3 GLY 69 H 0.19 0.08 0.15 -0.55 8.43 8.31 2k8iA3 GLY 69 HA2 0.06 0.02 0.27 -0.51 4.01 3.86 2k8iA3 GLY 69 HA3 0.08 0.18 0.66 -0.51 4.01 4.42 2k8iA3 GLN 70 H 0.09 -0.11 0.03 -0.55 8.47 7.93 2k8iA3 GLN 70 HA 0.08 0.18 0.37 -0.75 4.36 4.24 2k8iA3 GLN 70 HB2 0.08 -0.04 0.04 -0.04 2.15 2.19 2k8iA3 GLN 70 HB3 0.10 0.00 0.17 -0.04 2.02 2.25 2k8iA3 GLN 70 HG2 0.08 -0.09 0.02 -0.04 2.40 2.37 2k8iA3 GLN 70 HG3 0.07 -0.03 0.05 -0.04 2.39 2.44 2k8iA3 GLN 70 HE21 0.06 -0.09 -0.28 -0.04 6.97 6.62 2k8iA3 GLN 70 HE22 0.04 -0.11 -0.13 -0.04 7.69 7.46 2k8iA3 TYR 71 H 0.18 0.23 0.16 -0.55 8.29 8.31 2k8iA3 TYR 71 HA -0.00 -0.07 0.26 -0.75 4.56 3.99 2k8iA3 TYR 71 HB2 0.02 -0.03 -0.59 -0.04 3.06 2.42 2k8iA3 TYR 71 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2k8iA3 TYR 71 HD2 -0.04 -0.01 -0.45 -0.04 7.15 6.60 2k8iA3 TYR 71 HE2 -0.06 0.05 -0.07 -0.04 6.85 6.73 2k8iA3 ASP 72 H -0.38 0.18 0.15 -0.55 8.40 7.81 2k8iA3 ASP 72 HA -0.31 0.15 0.59 -0.75 4.63 4.30 2k8iA3 ASP 72 HB2 -0.11 0.18 -0.01 -0.04 2.71 2.73 2k8iA3 ASP 72 HB3 -0.16 -0.05 0.11 -0.04 2.70 2.56 2k8iA3 GLU 73 H -0.32 0.24 0.08 -0.55 8.60 8.06 2k8iA3 GLU 73 HA -0.38 0.11 0.36 -0.75 4.29 3.63 2k8iA3 GLU 73 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 2k8iA3 GLU 73 HB3 0.08 0.02 0.08 -0.04 1.99 2.12 2k8iA3 GLU 73 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.32 2k8iA3 GLU 73 HG3 -0.05 0.05 -0.17 -0.04 2.34 2.13 2k8iA3 ASN 74 H -0.15 0.05 -0.36 -0.55 8.53 7.52 2k8iA3 ASN 74 HA -0.06 0.22 0.57 -0.75 4.76 4.74 2k8iA3 ASN 74 HB2 -0.04 0.05 0.09 -0.04 2.88 2.94 2k8iA3 ASN 74 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.73 2k8iA3 ASN 74 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.95 2k8iA3 ASN 74 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 2k8iA3 LEU 75 H -0.15 0.20 -0.37 -0.55 8.37 7.50 2k8iA3 LEU 75 HA -0.06 0.14 0.52 -0.75 4.35 4.20 2k8iA3 LEU 75 HB2 -0.09 -0.03 0.02 -0.04 1.64 1.50 2k8iA3 LEU 75 HB3 -0.14 0.11 0.07 -0.04 1.64 1.64 2k8iA3 LEU 75 HG -0.06 -0.07 -0.05 -0.04 1.64 1.42 2k8iA3 LEU 75 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 2k8iA3 LEU 75 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.65 2k8iA3 VAL 76 H -0.09 0.20 -0.40 -0.55 8.24 7.41 2k8iA3 VAL 76 HA -0.03 0.22 1.01 -0.75 4.13 4.57 2k8iA3 VAL 76 HB -0.07 -0.15 0.10 -0.04 2.12 1.96 2k8iA3 VAL 76 HG13 -0.03 -0.00 0.12 -0.04 0.97 1.01 2k8iA3 VAL 76 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 2k8iA3 GLN 77 H 0.01 0.47 0.32 -0.55 8.47 8.71 2k8iA3 GLN 77 HA 0.00 0.10 0.55 -0.75 4.36 4.26 2k8iA3 GLN 77 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.12 2k8iA3 GLN 77 HB3 -0.01 0.16 -0.23 -0.04 2.02 1.91 2k8iA3 GLN 77 HG2 0.04 -0.06 -0.34 -0.04 2.40 2.00 2k8iA3 GLN 77 HG3 0.01 -0.01 -0.16 -0.04 2.39 2.19 2k8iA3 GLN 77 HE21 0.03 -0.05 0.06 -0.04 6.97 6.97 2k8iA3 GLN 77 HE22 -0.00 0.28 -0.01 -0.04 7.69 7.92 2k8iA3 ARG 78 H 0.00 0.19 0.13 -0.55 8.46 8.23 2k8iA3 ARG 78 HA 0.11 0.23 1.11 -0.75 4.34 5.04 2k8iA3 ARG 78 HB2 -0.09 -0.02 0.14 -0.04 1.90 1.89 2k8iA3 ARG 78 HB3 0.04 -0.02 -0.08 -0.04 1.80 1.70 2k8iA3 ARG 78 HG2 0.16 -0.03 -0.10 -0.04 1.67 1.65 2k8iA3 ARG 78 HG3 0.16 0.03 -0.10 -0.04 1.67 1.72 2k8iA3 ARG 78 HD2 0.04 -0.11 -0.37 -0.04 3.22 2.74 2k8iA3 ARG 78 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 2k8iA3 VAL 79 H 0.18 0.34 0.22 -0.55 8.24 8.43 2k8iA3 VAL 79 HA 0.04 0.20 0.82 -0.75 4.13 4.44 2k8iA3 VAL 79 HB 0.49 -0.04 0.04 -0.04 2.12 2.56 2k8iA3 VAL 79 HG13 -0.25 0.04 -0.04 -0.04 0.97 0.69 2k8iA3 VAL 79 HG23 0.17 0.02 -0.14 -0.04 0.95 0.96 2k8iA3 PRO 80 HA 0.14 0.11 0.57 -0.51 4.44 4.75 2k8iA3 PRO 80 HB2 -0.02 -0.17 0.06 -0.04 2.28 2.10 2k8iA3 PRO 80 HB3 0.03 0.09 0.15 -0.04 2.02 2.25 2k8iA3 PRO 80 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 2k8iA3 PRO 80 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2k8iA3 PRO 80 HD2 -0.07 0.09 0.24 -0.04 3.68 3.90 2k8iA3 PRO 80 HD3 -0.01 0.30 0.32 -0.04 3.65 4.22 2k8iA3 LYS 81 H 0.11 0.85 0.45 -0.55 8.42 9.27 2k8iA3 LYS 81 HA 0.21 0.05 0.34 -0.75 4.32 4.16 2k8iA3 LYS 81 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 2k8iA3 LYS 81 HB3 0.07 0.03 -0.03 -0.04 1.79 1.81 2k8iA3 LYS 81 HG2 0.09 -0.08 -0.50 -0.04 1.46 0.92 2k8iA3 LYS 81 HG3 0.04 0.06 -0.16 -0.04 1.46 1.36 2k8iA3 LYS 81 HD2 0.09 -0.07 -0.11 -0.04 1.69 1.56 2k8iA3 LYS 81 HD3 0.03 0.06 -0.26 -0.04 1.68 1.48 2k8iA3 LYS 81 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 2k8iA3 LYS 81 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 2k8iA3 ASP 82 H 0.03 0.10 -0.20 -0.55 8.40 7.78 2k8iA3 ASP 82 HA 0.01 0.12 0.28 -0.75 4.63 4.28 2k8iA3 ASP 82 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 2k8iA3 ASP 82 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.62 2k8iA3 VAL 83 H -0.10 0.12 -0.37 -0.55 8.24 7.34 2k8iA3 VAL 83 HA -0.17 0.03 0.38 -0.75 4.13 3.62 2k8iA3 VAL 83 HB -0.62 0.24 0.04 -0.04 2.12 1.74 2k8iA3 VAL 83 HG13 -0.51 -0.01 -0.07 -0.04 0.97 0.34 2k8iA3 VAL 83 HG23 -0.15 -0.04 0.06 -0.04 0.95 0.78 2k8iA3 PHE 84 H -0.08 0.37 -0.53 -0.55 8.34 7.54 2k8iA3 PHE 84 HA -0.05 0.14 0.69 -0.75 4.62 4.64 2k8iA3 PHE 84 HB2 -0.06 0.09 0.08 -0.04 3.15 3.22 2k8iA3 PHE 84 HB3 -0.18 -0.07 0.10 -0.04 3.06 2.86 2k8iA3 PHE 84 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.17 2k8iA3 PHE 84 HE2 0.22 -0.02 -0.11 -0.04 7.38 7.43 2k8iA3 PHE 84 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.35 2k8iA3 MET 85 H -0.00 0.40 -0.58 -0.55 8.47 7.74 2k8iA3 MET 85 HA 0.02 0.05 0.38 -0.75 4.52 4.21 2k8iA3 MET 85 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.12 2k8iA3 MET 85 HB3 -0.01 0.13 0.16 -0.04 2.03 2.27 2k8iA3 MET 85 HG2 -0.02 0.13 0.06 -0.04 2.63 2.76 2k8iA3 MET 85 HG3 -0.00 -0.08 -0.04 -0.04 2.56 2.41 2k8iA3 MET 85 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 2k8iA3 GLY 86 H 0.02 0.06 -0.43 -0.55 8.43 7.54 2k8iA3 GLY 86 HA2 -0.01 0.16 0.54 -0.51 4.01 4.19 2k8iA3 GLY 86 HA3 -0.00 -0.05 0.27 -0.51 4.01 3.72 2k8iA3 VAL 87 H -0.01 0.52 -0.51 -0.55 8.24 7.70 2k8iA3 VAL 87 HA -0.13 0.06 0.59 -0.75 4.13 3.89 2k8iA3 VAL 87 HB -0.17 -0.01 0.03 -0.04 2.12 1.94 2k8iA3 VAL 87 HG13 -0.06 0.03 -0.32 -0.04 0.97 0.58 2k8iA3 VAL 87 HG23 -0.41 -0.05 -0.06 -0.04 0.95 0.39 2k8iA3 ASP 88 H -0.10 0.06 0.06 -0.55 8.40 7.87 2k8iA3 ASP 88 HA -0.03 0.13 0.55 -0.75 4.63 4.53 2k8iA3 ASP 88 HB2 -0.04 0.02 0.13 -0.04 2.71 2.79 2k8iA3 ASP 88 HB3 -0.04 -0.16 0.18 -0.04 2.70 2.64 2k8iA3 GLU 89 H -0.05 0.14 -0.01 -0.55 8.60 8.14 2k8iA3 GLU 89 HA -0.02 0.15 0.38 -0.75 4.29 4.04 2k8iA3 GLU 89 HB2 -0.01 -0.07 -0.03 -0.04 2.09 1.94 2k8iA3 GLU 89 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.85 2k8iA3 GLU 89 HG2 -0.01 0.04 0.10 -0.04 2.34 2.43 2k8iA3 GLU 89 HG3 -0.01 0.11 -0.26 -0.04 2.34 2.14 2k8iA3 LEU 90 H -0.02 0.21 -0.04 -0.55 8.37 7.97 2k8iA3 LEU 90 HA -0.06 0.00 0.42 -0.75 4.35 3.96 2k8iA3 LEU 90 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 2k8iA3 LEU 90 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 2k8iA3 LEU 90 HG 0.00 0.05 -0.01 -0.04 1.64 1.65 2k8iA3 LEU 90 HD13 0.26 -0.00 -0.01 -0.04 0.93 1.14 2k8iA3 LEU 90 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.47 2k8iA3 GLN 91 H 0.00 0.16 0.31 -0.55 8.47 8.40 2k8iA3 GLN 91 HA 0.01 0.17 0.82 -0.75 4.36 4.61 2k8iA3 GLN 91 HB2 -0.00 0.13 -0.09 -0.04 2.15 2.15 2k8iA3 GLN 91 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 2k8iA3 GLN 91 HG2 0.01 -0.05 0.09 -0.04 2.40 2.40 2k8iA3 GLN 91 HG3 0.00 0.02 0.04 -0.04 2.39 2.40 2k8iA3 GLN 91 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2k8iA3 GLN 91 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2k8iA3 VAL 92 H 0.01 0.16 0.10 -0.55 8.24 7.96 2k8iA3 VAL 92 HA 0.02 0.01 0.30 -0.75 4.13 3.70 2k8iA3 VAL 92 HB 0.01 0.03 0.03 -0.04 2.12 2.15 2k8iA3 VAL 92 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 2k8iA3 VAL 92 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 2k8iA3 GLY 93 H 0.01 0.82 0.30 -0.55 8.43 9.01 2k8iA3 GLY 93 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 2k8iA3 GLY 93 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 2k8iA3 MET 94 H 0.02 0.15 -0.18 -0.55 8.47 7.91 2k8iA3 MET 94 HA 0.04 0.11 0.68 -0.75 4.52 4.60 2k8iA3 MET 94 HB2 0.13 -0.00 0.11 -0.04 2.15 2.35 2k8iA3 MET 94 HB3 0.15 0.03 -0.01 -0.04 2.03 2.16 2k8iA3 MET 94 HG2 0.03 0.04 -0.19 -0.04 2.63 2.47 2k8iA3 MET 94 HG3 0.03 -0.03 -0.12 -0.04 2.56 2.41 2k8iA3 MET 94 HE3 -0.02 -0.08 0.01 -0.04 2.10 1.97 2k8iA3 ARG 95 H 0.04 0.20 0.25 -0.55 8.46 8.39 2k8iA3 ARG 95 HA -0.21 0.32 1.11 -0.75 4.34 4.80 2k8iA3 ARG 95 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2k8iA3 ARG 95 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.69 2k8iA3 ARG 95 HG2 -0.08 0.03 -0.07 -0.04 1.67 1.50 2k8iA3 ARG 95 HG3 -0.03 0.04 -0.21 -0.04 1.67 1.43 2k8iA3 ARG 95 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 2k8iA3 ARG 95 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.08 2k8iA3 PHE 96 H -0.44 0.59 0.31 -0.55 8.34 8.25 2k8iA3 PHE 96 HA -0.02 0.08 0.50 -0.75 4.62 4.43 2k8iA3 PHE 96 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 2k8iA3 PHE 96 HB3 -0.05 0.11 -0.09 -0.04 3.06 2.99 2k8iA3 PHE 96 HD2 -0.07 0.05 -0.57 -0.04 7.28 6.65 2k8iA3 PHE 96 HE2 -0.26 -0.02 -0.15 -0.04 7.38 6.91 2k8iA3 PHE 96 HZ -1.05 -0.03 -0.14 -0.04 7.32 6.06 2k8iA3 LEU 97 H 0.21 0.17 0.13 -0.55 8.37 8.33 2k8iA3 LEU 97 HA 0.05 0.11 0.83 -0.75 4.35 4.59 2k8iA3 LEU 97 HB2 0.06 0.01 0.01 -0.04 1.64 1.67 2k8iA3 LEU 97 HB3 0.10 0.01 0.08 -0.04 1.64 1.78 2k8iA3 LEU 97 HG 0.08 -0.01 -0.37 -0.04 1.64 1.29 2k8iA3 LEU 97 HD13 0.03 -0.01 -0.34 -0.04 0.93 0.57 2k8iA3 LEU 97 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2k8iA3 ALA 98 H 0.10 0.50 0.09 -0.55 8.40 8.55 2k8iA3 ALA 98 HA 0.35 0.14 0.90 -0.75 4.34 4.97 2k8iA3 ALA 98 HB3 0.35 0.04 0.02 -0.04 1.41 1.78 2k8iA3 GLU 99 H 0.15 0.16 0.12 -0.55 8.60 8.49 2k8iA3 GLU 99 HA 0.06 0.05 0.55 -0.75 4.29 4.19 2k8iA3 GLU 99 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 2k8iA3 GLU 99 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 2k8iA3 GLU 99 HG2 0.05 0.01 -0.05 -0.04 2.34 2.30 2k8iA3 GLU 99 HG3 0.08 -0.00 0.02 -0.04 2.34 2.39 2k8iA3 THR 100 H 0.02 0.20 -0.11 -0.55 8.28 7.84 2k8iA3 THR 100 HA 0.01 0.17 0.73 -0.75 4.39 4.54 2k8iA3 THR 100 HB 0.01 -0.15 0.11 -0.04 4.32 4.25 2k8iA3 THR 100 HG23 0.05 0.06 -0.35 -0.04 1.22 0.94 2k8iA3 ASP 101 H -0.00 0.17 0.12 -0.55 8.40 8.13 2k8iA3 ASP 101 HA -0.01 0.11 0.48 -0.75 4.63 4.46 2k8iA3 ASP 101 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.75 2k8iA3 ASP 101 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 2k8iA3 GLN 102 H -0.00 0.06 -0.21 -0.55 8.47 7.77 2k8iA3 GLN 102 HA -0.01 0.16 0.51 -0.75 4.36 4.27 2k8iA3 GLN 102 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2k8iA3 GLN 102 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.94 2k8iA3 GLN 102 HG2 -0.01 -0.13 -0.02 -0.04 2.40 2.21 2k8iA3 GLN 102 HG3 -0.01 0.11 -0.16 -0.04 2.39 2.29 2k8iA3 GLN 102 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.81 2k8iA3 GLN 102 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.64 2k8iA3 GLY 103 H 0.00 0.23 -0.88 -0.55 8.43 7.24 2k8iA3 GLY 103 HA2 0.01 0.02 0.27 -0.51 4.01 3.79 2k8iA3 GLY 103 HA3 0.00 0.21 0.69 -0.51 4.01 4.41 2k8iA3 PRO 104 HA 0.04 0.13 0.52 -0.51 4.44 4.62 2k8iA3 PRO 104 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 2k8iA3 PRO 104 HB3 0.04 -0.03 -0.10 -0.04 2.02 1.89 2k8iA3 PRO 104 HG2 0.02 0.08 0.06 -0.04 2.03 2.14 2k8iA3 PRO 104 HG3 0.03 -0.00 0.03 -0.04 2.03 2.04 2k8iA3 PRO 104 HD2 0.01 0.23 0.21 -0.04 3.68 4.08 2k8iA3 PRO 104 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 2k8iA3 VAL 105 H 0.05 0.93 0.30 -0.55 8.24 8.96 2k8iA3 VAL 105 HA -0.00 0.15 0.75 -0.75 4.13 4.27 2k8iA3 VAL 105 HB 0.02 -0.03 0.04 -0.04 2.12 2.12 2k8iA3 VAL 105 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.71 2k8iA3 VAL 105 HG23 0.00 0.04 -0.29 -0.04 0.95 0.67 2k8iA3 PRO 106 HA -0.06 0.18 0.75 -0.51 4.44 4.80 2k8iA3 PRO 106 HB2 -0.04 0.02 0.11 -0.04 2.28 2.33 2k8iA3 PRO 106 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 2k8iA3 PRO 106 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2k8iA3 PRO 106 HG3 -0.00 0.03 -0.02 -0.04 2.03 2.00 2k8iA3 PRO 106 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 2k8iA3 PRO 106 HD3 -0.01 0.20 0.07 -0.04 3.65 3.87 2k8iA3 VAL 107 H -0.29 0.44 0.40 -0.55 8.24 8.23 2k8iA3 VAL 107 HA -0.13 0.18 0.80 -0.75 4.13 4.23 2k8iA3 VAL 107 HB -0.16 -0.07 -0.11 -0.04 2.12 1.74 2k8iA3 VAL 107 HG13 -0.04 0.01 -0.28 -0.04 0.97 0.62 2k8iA3 VAL 107 HG23 -0.41 0.01 -0.04 -0.04 0.95 0.47 2k8iA3 GLU 108 H -0.12 0.32 0.17 -0.55 8.60 8.43 2k8iA3 GLU 108 HA -0.23 0.34 1.15 -0.75 4.29 4.79 2k8iA3 GLU 108 HB2 -0.07 -0.02 -0.01 -0.04 2.09 1.95 2k8iA3 GLU 108 HB3 -0.02 0.07 0.16 -0.04 1.99 2.16 2k8iA3 GLU 108 HG2 -0.02 0.07 -0.32 -0.04 2.34 2.02 2k8iA3 GLU 108 HG3 -0.04 0.05 -0.32 -0.04 2.34 1.99 2k8iA3 ILE 109 H -0.10 0.78 0.29 -0.55 8.25 8.66 2k8iA3 ILE 109 HA -0.02 0.18 0.75 -0.75 4.18 4.34 2k8iA3 ILE 109 HB 0.03 0.01 0.33 -0.04 1.89 2.22 2k8iA3 ILE 109 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 2k8iA3 ILE 109 HG13 0.06 0.10 0.01 -0.04 1.21 1.34 2k8iA3 ILE 109 HG23 0.03 -0.05 -0.20 -0.04 0.93 0.67 2k8iA3 ILE 109 HD13 0.07 -0.00 -0.03 -0.04 0.88 0.88 2k8iA3 THR 110 H 0.02 0.96 0.57 -0.55 8.28 9.28 2k8iA3 THR 110 HA 0.02 0.12 0.92 -0.75 4.39 4.69 2k8iA3 THR 110 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 2k8iA3 THR 110 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 2k8iA3 ALA 111 H 0.02 0.15 0.12 -0.55 8.40 8.14 2k8iA3 ALA 111 HA 0.01 0.09 0.49 -0.75 4.34 4.17 2k8iA3 ALA 111 HB3 0.02 0.06 -0.06 -0.04 1.41 1.38 2k8iA3 VAL 112 H -0.00 0.28 0.06 -0.55 8.24 8.02 2k8iA3 VAL 112 HA -0.00 0.04 0.88 -0.75 4.13 4.30 2k8iA3 VAL 112 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 2k8iA3 VAL 112 HG13 0.01 0.08 -0.14 -0.04 0.97 0.87 2k8iA3 VAL 112 HG23 0.02 0.03 -0.48 -0.04 0.95 0.48 2k8iA3 GLU 113 H -0.14 0.69 0.24 -0.55 8.60 8.84 2k8iA3 GLU 113 HA -0.09 0.16 0.52 -0.75 4.29 4.13 2k8iA3 GLU 113 HB2 -0.69 0.00 0.14 -0.04 2.09 1.50 2k8iA3 GLU 113 HB3 -0.22 -0.13 0.21 -0.04 1.99 1.81 2k8iA3 GLU 113 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.12 2k8iA3 GLU 113 HG3 -0.14 0.03 -0.11 -0.04 2.34 2.07 2k8iA3 ASP 114 H -0.14 0.11 0.15 -0.55 8.40 7.97 2k8iA3 ASP 114 HA -0.04 0.14 0.37 -0.75 4.63 4.35 2k8iA3 ASP 114 HB2 -0.02 0.03 0.15 -0.04 2.71 2.82 2k8iA3 ASP 114 HB3 -0.02 -0.08 0.16 -0.04 2.70 2.72 2k8iA3 ASP 115 H -0.13 -0.10 -0.04 -0.55 8.40 7.58 2k8iA3 ASP 115 HA 0.02 0.30 0.94 -0.75 4.63 5.14 2k8iA3 ASP 115 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 2k8iA3 ASP 115 HB3 0.05 0.03 -0.12 -0.04 2.70 2.62 2k8iA3 HIS 116 H -0.27 -0.08 -0.04 -0.55 8.41 7.48 2k8iA3 HIS 116 HA 0.08 0.06 0.91 -0.75 4.63 4.93 2k8iA3 HIS 116 HB2 0.06 0.16 -0.45 -0.04 3.26 2.99 2k8iA3 HIS 116 HB3 0.04 -0.01 -0.30 -0.04 3.20 2.89 2k8iA3 HIS 116 HD2 0.04 0.11 -0.36 -0.04 6.97 6.71 2k8iA3 HIS 116 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 2k8iA3 VAL 117 H 0.24 0.82 0.25 -0.55 8.24 9.00 2k8iA3 VAL 117 HA 0.05 0.05 1.00 -0.75 4.13 4.48 2k8iA3 VAL 117 HB 0.08 0.09 0.13 -0.04 2.12 2.38 2k8iA3 VAL 117 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.90 2k8iA3 VAL 117 HG23 0.25 0.03 -0.09 -0.04 0.95 1.09 2k8iA3 VAL 118 H 0.07 0.78 0.28 -0.55 8.24 8.81 2k8iA3 VAL 118 HA 0.11 0.21 1.05 -0.75 4.13 4.74 2k8iA3 VAL 118 HB 0.05 -0.10 0.11 -0.04 2.12 2.14 2k8iA3 VAL 118 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 2k8iA3 VAL 118 HG23 0.09 0.00 -0.20 -0.04 0.95 0.80 2k8iA3 VAL 119 H 0.07 0.46 0.30 -0.55 8.24 8.52 2k8iA3 VAL 119 HA -0.01 0.42 1.24 -0.75 4.13 5.03 2k8iA3 VAL 119 HB -0.07 -0.04 -0.12 -0.04 2.12 1.84 2k8iA3 VAL 119 HG13 -0.06 -0.01 -0.39 -0.04 0.97 0.47 2k8iA3 VAL 119 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 2k8iA3 ASP 120 H -0.02 0.69 0.38 -0.55 8.40 8.91 2k8iA3 ASP 120 HA -0.04 0.14 0.95 -0.75 4.63 4.92 2k8iA3 ASP 120 HB2 -0.00 0.02 -0.14 -0.04 2.71 2.55 2k8iA3 ASP 120 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 2k8iA3 GLY 121 H -0.06 0.18 0.12 -0.55 8.43 8.12 2k8iA3 GLY 121 HA2 0.03 0.19 0.60 -0.51 4.01 4.32 2k8iA3 GLY 121 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 2k8iA3 ASN 122 H -0.16 0.10 0.04 -0.55 8.53 7.96 2k8iA3 ASN 122 HA -0.01 0.19 1.01 -0.75 4.76 5.19 2k8iA3 ASN 122 HB2 -0.33 -0.11 0.03 -0.04 2.88 2.42 2k8iA3 ASN 122 HB3 -0.15 0.09 -0.03 -0.04 2.79 2.66 2k8iA3 ASN 122 HD21 -0.20 -0.03 -0.03 -0.04 7.03 6.73 2k8iA3 ASN 122 HD22 -0.10 0.03 0.07 -0.04 7.74 7.69 2k8iA3 HIS 123 H 0.17 0.18 0.22 -0.55 8.41 8.43 2k8iA3 HIS 123 HA 0.22 0.26 0.75 -0.75 4.63 5.11 2k8iA3 HIS 123 HB2 0.05 -0.02 0.01 -0.04 3.26 3.26 2k8iA3 HIS 123 HB3 0.03 -0.08 0.17 -0.04 3.20 3.28 2k8iA3 HIS 123 HD2 0.03 0.16 -0.30 -0.04 6.97 6.82 2k8iA3 HIS 123 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 2k8iA3 MET 124 H 0.13 0.22 0.15 -0.55 8.47 8.43 2k8iA3 MET 124 HA 0.10 0.08 0.43 -0.75 4.52 4.38 2k8iA3 MET 124 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 2k8iA3 MET 124 HB3 0.03 -0.05 0.17 -0.04 2.03 2.15 2k8iA3 MET 124 HG2 0.03 0.03 -0.27 -0.04 2.63 2.39 2k8iA3 MET 124 HG3 0.03 0.02 0.05 -0.04 2.56 2.61 2k8iA3 MET 124 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2k8iA3 LEU 125 H 0.08 0.07 -0.10 -0.55 8.37 7.88 2k8iA3 LEU 125 HA 0.06 0.24 0.64 -0.75 4.35 4.53 2k8iA3 LEU 125 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.59 2k8iA3 LEU 125 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 2k8iA3 LEU 125 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 2k8iA3 LEU 125 HD13 0.02 0.02 -0.03 -0.04 0.93 0.91 2k8iA3 LEU 125 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2k8iA3 ALA 126 H 0.16 -0.18 -0.74 -0.55 8.40 7.09 2k8iA3 ALA 126 HA 0.17 -0.66 0.43 -0.75 4.34 3.53 2k8iA3 ALA 126 HB3 0.07 0.09 0.09 -0.04 1.41 1.62 2k8iA3 GLY 127 H 0.05 0.65 0.47 -0.55 8.43 9.05 2k8iA3 GLY 127 HA2 0.03 -0.05 0.27 -0.51 4.01 3.75 2k8iA3 GLY 127 HA3 0.04 0.19 0.77 -0.51 4.01 4.51 2k8iA3 GLN 128 H 0.03 0.09 -0.02 -0.55 8.47 8.03 2k8iA3 GLN 128 HA 0.00 0.12 0.79 -0.75 4.36 4.52 2k8iA3 GLN 128 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 2k8iA3 GLN 128 HB3 0.00 0.12 0.13 -0.04 2.02 2.23 2k8iA3 GLN 128 HG2 -0.00 0.03 0.06 -0.04 2.40 2.44 2k8iA3 GLN 128 HG3 0.02 -0.01 0.14 -0.04 2.39 2.50 2k8iA3 GLN 128 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 2k8iA3 GLN 128 HE22 0.00 -0.05 -0.30 -0.04 7.69 7.30 2k8iA3 ASN 129 H -0.01 0.12 0.23 -0.55 8.53 8.32 2k8iA3 ASN 129 HA 0.01 0.13 0.93 -0.75 4.76 5.07 2k8iA3 ASN 129 HB2 -0.01 -0.03 -0.00 -0.04 2.88 2.79 2k8iA3 ASN 129 HB3 -0.01 0.05 -0.12 -0.04 2.79 2.68 2k8iA3 ASN 129 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 2k8iA3 ASN 129 HD22 0.01 0.06 -0.02 -0.04 7.74 7.74 2k8iA3 LEU 130 H -0.04 0.65 0.30 -0.55 8.37 8.73 2k8iA3 LEU 130 HA -0.17 0.16 1.05 -0.75 4.35 4.65 2k8iA3 LEU 130 HB2 -0.12 -0.01 0.04 -0.04 1.64 1.50 2k8iA3 LEU 130 HB3 -0.64 0.03 -0.07 -0.04 1.64 0.91 2k8iA3 LEU 130 HG 0.02 0.07 -0.33 -0.04 1.64 1.37 2k8iA3 LEU 130 HD13 0.31 -0.05 -0.15 -0.04 0.93 1.00 2k8iA3 LEU 130 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 2k8iA3 LYS 131 H -0.32 1.00 0.43 -0.55 8.42 8.97 2k8iA3 LYS 131 HA -0.25 0.42 1.27 -0.75 4.32 5.01 2k8iA3 LYS 131 HB2 -0.12 0.06 -0.12 -0.04 1.87 1.64 2k8iA3 LYS 131 HB3 -0.09 -0.00 -0.06 -0.04 1.79 1.60 2k8iA3 LYS 131 HG2 -0.04 0.05 -0.06 -0.04 1.46 1.37 2k8iA3 LYS 131 HG3 -0.08 -0.12 -0.28 -0.04 1.46 0.94 2k8iA3 LYS 131 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2k8iA3 LYS 131 HD3 -0.05 -0.08 -0.11 -0.04 1.68 1.40 2k8iA3 LYS 131 HE2 -0.02 0.06 -0.05 -0.04 2.99 2.93 2k8iA3 LYS 131 HE3 -0.04 0.00 -0.12 -0.04 2.99 2.79 2k8iA3 PHE 132 H -0.03 0.71 0.40 -0.55 8.34 8.86 2k8iA3 PHE 132 HA 0.04 0.45 1.19 -0.75 4.62 5.55 2k8iA3 PHE 132 HB2 -0.07 -0.03 0.00 -0.04 3.15 3.01 2k8iA3 PHE 132 HB3 0.02 -0.03 -0.11 -0.04 3.06 2.90 2k8iA3 PHE 132 HD2 0.07 0.01 -0.21 -0.04 7.28 7.11 2k8iA3 PHE 132 HE2 0.12 -0.03 -0.16 -0.04 7.38 7.27 2k8iA3 PHE 132 HZ -0.01 -0.08 -0.12 -0.04 7.32 7.08 2k8iA3 ASN 133 H 0.12 0.53 0.35 -0.55 8.53 8.98 2k8iA3 ASN 133 HA -0.06 0.30 1.16 -0.75 4.76 5.41 2k8iA3 ASN 133 HB2 0.02 -0.09 0.25 -0.04 2.88 3.03 2k8iA3 ASN 133 HB3 -0.01 0.07 0.06 -0.04 2.79 2.87 2k8iA3 ASN 133 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.99 2k8iA3 ASN 133 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 2k8iA3 VAL 134 H -0.29 0.59 0.23 -0.55 8.24 8.22 2k8iA3 VAL 134 HA 0.04 0.13 0.87 -0.75 4.13 4.42 2k8iA3 VAL 134 HB -0.45 0.04 -0.05 -0.04 2.12 1.62 2k8iA3 VAL 134 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 2k8iA3 VAL 134 HG23 -0.20 0.01 -0.24 -0.04 0.95 0.47 2k8iA3 GLU 135 H 0.07 0.26 0.12 -0.55 8.60 8.50 2k8iA3 GLU 135 HA 0.04 0.31 0.96 -0.75 4.29 4.84 2k8iA3 GLU 135 HB2 0.04 0.08 0.24 -0.04 2.09 2.40 2k8iA3 GLU 135 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2k8iA3 GLU 135 HG2 0.01 0.13 -0.18 -0.04 2.34 2.26 2k8iA3 GLU 135 HG3 0.01 0.02 -0.34 -0.04 2.34 2.00 2k8iA3 VAL 136 H 0.10 0.63 0.12 -0.55 8.24 8.54 2k8iA3 VAL 136 HA 0.16 -0.08 0.58 -0.75 4.13 4.04 2k8iA3 VAL 136 HB 0.39 -0.00 0.00 -0.04 2.12 2.47 2k8iA3 VAL 136 HG13 0.21 0.09 0.17 -0.04 0.97 1.40 2k8iA3 VAL 136 HG23 0.17 0.02 -0.22 -0.04 0.95 0.88 2k8iA3 VAL 137 H 0.12 0.16 0.30 -0.55 8.24 8.27 2k8iA3 VAL 137 HA 0.05 0.10 0.47 -0.75 4.13 4.00 2k8iA3 VAL 137 HB 0.08 -0.06 -0.07 -0.04 2.12 2.03 2k8iA3 VAL 137 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2k8iA3 VAL 137 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 2k8iA3 ALA 138 H 0.10 0.52 0.20 -0.55 8.40 8.67 2k8iA3 ALA 138 HA 0.06 0.15 0.77 -0.75 4.34 4.56 2k8iA3 ALA 138 HB3 0.09 0.02 -0.16 -0.04 1.41 1.33 2k8iA3 ILE 139 H 0.03 0.30 0.18 -0.55 8.25 8.20 2k8iA3 ILE 139 HA -0.03 0.17 0.83 -0.75 4.18 4.40 2k8iA3 ILE 139 HB -0.01 0.03 -0.01 -0.04 1.89 1.86 2k8iA3 ILE 139 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 2k8iA3 ILE 139 HG13 0.03 -0.14 -0.55 -0.04 1.21 0.50 2k8iA3 ILE 139 HG23 -0.07 -0.00 -0.39 -0.04 0.93 0.43 2k8iA3 ILE 139 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 2k8iA3 ARG 140 H -0.05 0.78 0.19 -0.55 8.46 8.83 2k8iA3 ARG 140 HA -0.02 0.12 0.75 -0.75 4.34 4.43 2k8iA3 ARG 140 HB2 -0.01 0.02 -0.32 -0.04 1.90 1.55 2k8iA3 ARG 140 HB3 -0.03 -0.06 -0.10 -0.04 1.80 1.57 2k8iA3 ARG 140 HG2 -0.02 0.16 -0.10 -0.04 1.67 1.66 2k8iA3 ARG 140 HG3 -0.01 0.01 0.10 -0.04 1.67 1.73 2k8iA3 ARG 140 HD2 -0.02 -0.06 -0.08 -0.04 3.22 3.02 2k8iA3 ARG 140 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2k8iA3 GLU 141 H -0.02 0.16 0.14 -0.55 8.60 8.34 2k8iA3 GLU 141 HA -0.03 0.04 0.81 -0.75 4.29 4.35 2k8iA3 GLU 141 HB2 -0.02 0.07 0.09 -0.04 2.09 2.19 2k8iA3 GLU 141 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 2k8iA3 GLU 141 HG2 -0.02 -0.03 0.18 -0.04 2.34 2.43 2k8iA3 GLU 141 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 2k8iA3 ALA 142 H -0.04 0.30 0.43 -0.55 8.40 8.55 2k8iA3 ALA 142 HA -0.04 0.12 0.47 -0.75 4.34 4.14 2k8iA3 ALA 142 HB3 -0.06 -0.03 0.18 -0.04 1.41 1.45 2k8iA3 THR 143 H -0.06 0.06 0.19 -0.55 8.28 7.92 2k8iA3 THR 143 HA -0.04 0.31 0.50 -0.75 4.39 4.40 2k8iA3 THR 143 HB -0.04 0.09 0.22 -0.04 4.32 4.55 2k8iA3 THR 143 HG23 -0.04 0.04 0.05 -0.04 1.22 1.24 2k8iA3 GLU 144 H -0.06 0.19 -0.65 -0.55 8.60 7.54 2k8iA3 GLU 144 HA -0.06 0.06 0.33 -0.75 4.29 3.87 2k8iA3 GLU 144 HB2 -0.06 0.29 0.29 -0.04 2.09 2.57 2k8iA3 GLU 144 HB3 -0.05 0.01 0.09 -0.04 1.99 1.99 2k8iA3 GLU 144 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.26 2k8iA3 GLU 144 HG3 -0.03 0.01 -0.33 -0.04 2.34 1.95 2k8iA3 GLU 145 H -0.11 0.44 -0.97 -0.55 8.60 7.42 2k8iA3 GLU 145 HA -0.34 0.16 0.50 -0.75 4.29 3.85 2k8iA3 GLU 145 HB2 -0.15 -0.09 0.06 -0.04 2.09 1.87 2k8iA3 GLU 145 HB3 -0.14 0.06 -0.05 -0.04 1.99 1.82 2k8iA3 GLU 145 HG2 -0.09 0.09 0.06 -0.04 2.34 2.36 2k8iA3 GLU 145 HG3 -0.07 0.04 0.03 -0.04 2.34 2.30 2k8iA3 GLU 146 H -0.13 0.01 -0.12 -0.55 8.60 7.82 2k8iA3 GLU 146 HA 0.01 0.14 0.38 -0.75 4.29 4.07 2k8iA3 GLU 146 HB2 -0.07 -0.20 0.09 -0.04 2.09 1.86 2k8iA3 GLU 146 HB3 -0.05 0.19 0.05 -0.04 1.99 2.14 2k8iA3 GLU 146 HG2 -0.02 0.06 0.09 -0.04 2.34 2.43 2k8iA3 GLU 146 HG3 0.03 0.09 -0.06 -0.04 2.34 2.36 2k8iA3 LEU 147 H -0.12 -0.08 -0.65 -0.55 8.37 6.97 2k8iA3 LEU 147 HA -0.20 0.09 0.37 -0.75 4.35 3.86 2k8iA3 LEU 147 HB2 -0.05 0.19 0.10 -0.04 1.64 1.84 2k8iA3 LEU 147 HB3 0.04 0.05 0.03 -0.04 1.64 1.72 2k8iA3 LEU 147 HG -0.07 -0.31 -0.01 -0.04 1.64 1.21 2k8iA3 LEU 147 HD13 -0.01 0.04 0.05 -0.04 0.93 0.98 2k8iA3 LEU 147 HD23 -0.07 0.05 -0.02 -0.04 0.89 0.80 2k8iA3 ALA 148 H -0.17 0.65 0.02 -0.55 8.40 8.35 2k8iA3 ALA 148 HA -0.05 0.02 0.35 -0.75 4.34 3.91 2k8iA3 ALA 148 HB3 -0.29 -0.00 0.12 -0.04 1.41 1.20 2k8iA3 HIS 149 H -0.22 0.25 -0.50 -0.55 8.41 7.40 2k8iA3 HIS 149 HA 0.09 0.17 0.75 -0.75 4.63 4.88 2k8iA3 HIS 149 HB2 0.13 -0.05 -0.01 -0.04 3.26 3.29 2k8iA3 HIS 149 HB3 0.14 -0.03 0.02 -0.04 3.20 3.28 2k8iA3 HIS 149 HD2 0.03 0.07 -0.18 -0.04 6.97 6.85 2k8iA3 HIS 149 HE1 -0.10 -0.07 -0.06 -0.04 7.75 7.48 2k8iA3 GLY 150 H 0.02 0.18 -0.18 -0.55 8.43 7.90 2k8iA3 GLY 150 HA2 -0.20 -0.00 0.34 -0.51 4.01 3.64 2k8iA3 GLY 150 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 2k8iA3 HIS 151 H 0.09 0.47 0.16 -0.55 8.41 8.59 2k8iA3 HIS 151 HA 0.03 0.17 0.81 -0.75 4.63 4.88 2k8iA3 HIS 151 HB2 0.13 -0.01 -0.13 -0.04 3.26 3.21 2k8iA3 HIS 151 HB3 0.08 -0.17 0.05 -0.04 3.20 3.11 2k8iA3 HIS 151 HD2 0.06 -0.07 0.01 -0.04 6.97 6.92 2k8iA3 HIS 151 HE1 0.06 0.02 -0.02 -0.04 7.75 7.77 2k8iA3 VAL 152 H 0.14 0.21 0.04 -0.55 8.24 8.09 2k8iA3 VAL 152 HA 0.02 0.12 0.51 -0.75 4.13 4.02 2k8iA3 VAL 152 HB 0.01 0.03 -0.18 -0.04 2.12 1.94 2k8iA3 VAL 152 HG13 0.07 0.03 -0.16 -0.04 0.97 0.87 2k8iA3 VAL 152 HG23 -0.05 -0.06 -0.09 -0.04 0.95 0.72 2k8iA3 HIS 153 H 0.18 0.09 -0.19 -0.55 8.41 7.94 2k8iA3 HIS 153 HA 0.08 0.08 0.23 -0.75 4.63 4.26 2k8iA3 HIS 153 HB2 0.10 0.02 -0.34 -0.04 3.26 3.00 2k8iA3 HIS 153 HB3 0.04 0.10 -0.06 -0.04 3.20 3.23 2k8iA3 HIS 153 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.80 2k8iA3 HIS 153 HE1 -0.06 0.03 -0.07 -0.04 7.75 7.60 2k8iA3 GLY 154 H 0.18 0.48 0.36 -0.55 8.43 8.90 2k8iA3 GLY 154 HA2 -0.03 0.13 0.48 -0.51 4.01 4.07 2k8iA3 GLY 154 HA3 0.05 0.06 0.23 -0.51 4.01 3.84 2k8iA3 ALA 155 H -0.03 0.16 -0.24 -0.55 8.40 7.75 2k8iA3 ALA 155 HA -0.25 0.01 0.18 -0.75 4.34 3.52 2k8iA3 ALA 155 HB3 -0.05 0.03 -0.16 -0.04 1.41 1.19 2k8iA3 HIS 156 H -0.05 0.06 0.07 -0.55 8.41 7.95 2k8iA3 HIS 156 HA 0.01 0.16 0.61 -0.75 4.63 4.66 2k8iA3 HIS 156 HB2 -0.00 -0.09 0.07 -0.04 3.26 3.19 2k8iA3 HIS 156 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 2k8iA3 HIS 156 HD2 0.02 0.00 -0.18 -0.04 6.97 6.77 2k8iA3 HIS 156 HE1 0.02 -0.03 -0.13 -0.04 7.75 7.57 2k8iA3 ASP 157 H 0.08 0.11 0.05 -0.55 8.40 8.09 2k8iA3 ASP 157 HA 0.03 0.23 0.91 -0.75 4.63 5.04 2k8iA3 ASP 157 HB2 -0.00 -0.02 0.17 -0.04 2.71 2.81 2k8iA3 ASP 157 HB3 0.02 0.03 0.04 -0.04 2.70 2.76 2k8iA3 HIS 158 H 0.07 0.26 -0.08 -0.55 8.41 8.11 2k8iA3 HIS 158 HA -0.17 -0.03 0.42 -0.75 4.63 4.09 2k8iA3 HIS 158 HB2 -0.08 0.16 0.09 -0.04 3.26 3.39 2k8iA3 HIS 158 HB3 -0.04 -0.03 0.10 -0.04 3.20 3.18 2k8iA3 HIS 158 HD2 0.04 -0.06 -0.56 -0.04 6.97 6.34 2k8iA3 HIS 158 HE1 -0.13 -0.06 -0.01 -0.04 7.75 7.50 2k8iA3 HIS 159 H -0.50 0.11 0.20 -0.55 8.41 7.68 2k8iA3 HIS 159 HA 0.04 0.05 0.40 -0.75 4.63 4.37 2k8iA3 HIS 159 HB2 -0.11 -0.04 0.20 -0.04 3.26 3.28 2k8iA3 HIS 159 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 2k8iA3 HIS 159 HD2 0.01 -0.00 -0.00 -0.04 6.97 6.93 2k8iA3 HIS 159 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.74 2k8iA3 HIS 160 H 0.24 0.21 0.22 -0.55 8.41 8.54 2k8iA3 HIS 160 HA 0.16 0.08 0.70 -0.75 4.63 4.82 2k8iA3 HIS 160 HB2 0.10 0.05 0.10 -0.04 3.26 3.47 2k8iA3 HIS 160 HB3 0.07 -0.04 0.22 -0.04 3.20 3.40 2k8iA3 HIS 160 HD2 0.06 -0.07 -0.13 -0.04 6.97 6.79 2k8iA3 HIS 160 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 2k8iA3 ASP 161 H -0.07 0.24 0.16 -0.55 8.40 8.17 2k8iA3 ASP 161 HA 0.04 0.04 0.46 -0.75 4.63 4.42 2k8iA3 ASP 161 HB2 -0.01 -0.11 0.13 -0.04 2.71 2.67 2k8iA3 ASP 161 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 2k8iA3 HIS 162 H 0.06 -0.14 0.25 -0.55 8.41 8.03 2k8iA3 HIS 162 HA 0.01 0.21 0.76 -0.75 4.63 4.86 2k8iA3 HIS 162 HB2 0.08 0.12 -0.12 -0.04 3.26 3.30 2k8iA3 HIS 162 HB3 0.02 -0.05 0.02 -0.04 3.20 3.15 2k8iA3 HIS 162 HD2 0.08 0.04 0.05 -0.04 6.97 7.10 2k8iA3 HIS 162 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2k8iA3 ASP 163 H -0.01 -0.20 0.22 -0.55 8.40 7.86 2k8iA3 ASP 163 HA -0.34 0.12 0.49 -0.75 4.63 4.15 2k8iA3 ASP 163 HB2 -0.04 0.03 0.12 -0.04 2.71 2.78 2k8iA3 ASP 163 HB3 -0.09 -0.08 0.12 -0.04 2.70 2.61 2k8iA3 HIS 164 H -0.37 0.08 0.15 -0.55 8.41 7.72 2k8iA3 HIS 164 HA -0.03 0.16 0.50 -0.75 4.63 4.50 2k8iA3 HIS 164 HB2 -0.04 -0.01 0.15 -0.04 3.26 3.31 2k8iA3 HIS 164 HB3 -0.07 0.15 -0.16 -0.04 3.20 3.08 2k8iA3 HIS 164 HD2 -0.00 -0.08 -0.11 -0.04 6.97 6.74 2k8iA3 HIS 164 HE1 -0.13 0.02 -0.01 -0.04 7.75 7.58 2k8iA3 ASP 165 H -0.02 0.09 0.08 -0.55 8.40 8.01 2k8iA3 ASP 165 HA 0.10 0.04 0.42 -0.75 4.63 4.44 2k8iA3 ASP 165 HB2 0.02 0.03 0.19 -0.04 2.71 2.92 2k8iA3 ASP 165 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 2k8iA3 HIS 166 H 0.23 0.21 0.21 -0.55 8.41 8.51 2k8iA3 HIS 166 HA 0.08 0.22 0.81 -0.75 4.63 4.98 2k8iA3 HIS 166 HB2 0.07 0.12 -0.04 -0.04 3.26 3.37 2k8iA3 HIS 166 HB3 0.08 -0.01 0.21 -0.04 3.20 3.44 2k8iA3 HIS 166 HD2 0.02 0.08 0.04 -0.04 6.97 7.06 2k8iA3 HIS 166 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 2k8iA3 HIS 167 H 0.20 0.15 -0.19 -0.55 8.41 8.03 2k8iA3 HIS 167 HA 0.09 0.15 0.40 -0.75 4.63 4.52 2k8iA3 HIS 167 HB2 0.06 -0.04 0.11 -0.04 3.26 3.35 2k8iA3 HIS 167 HB3 0.06 0.03 0.13 -0.04 3.20 3.38 2k8iA3 HIS 167 HD2 0.04 0.01 0.12 -0.04 6.97 7.10 2k8iA3 HIS 167 HE1 -0.00 0.02 0.02 -0.04 7.75 7.73 2k8iA3 HIS 168 H 0.02 0.48 -0.95 -0.55 8.41 7.42 2k8iA3 HIS 168 HA -0.00 0.15 0.64 -0.75 4.63 4.67 2k8iA3 HIS 168 HB2 -0.16 -0.04 -0.06 -0.04 3.26 2.96 2k8iA3 HIS 168 HB3 -0.24 0.05 0.16 -0.04 3.20 3.13 2k8iA3 HIS 168 HD2 0.03 0.01 -0.04 -0.04 6.97 6.92 2k8iA3 HIS 168 HE1 -0.13 0.06 -0.02 -0.04 7.75 7.61 2k8iA3 HIS 169 H -0.04 0.42 -0.10 -0.55 8.41 8.13 2k8iA3 HIS 169 HA -0.09 0.17 0.85 -0.75 4.63 4.81 2k8iA3 HIS 169 HB2 -0.16 0.01 -0.08 -0.04 3.26 3.00 2k8iA3 HIS 169 HB3 -0.18 0.03 0.03 -0.04 3.20 3.04 2k8iA3 HIS 169 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.90 2k8iA3 HIS 169 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 2k8iA3 HIS 170 H -0.32 0.22 0.14 -0.55 8.41 7.91 2k8iA3 HIS 170 HA -0.08 0.04 0.31 -0.75 4.63 4.14 2k8iA3 HIS 170 HB2 0.30 -0.06 -0.28 -0.04 3.26 3.18 2k8iA3 HIS 170 HB3 0.07 0.16 0.10 -0.04 3.20 3.49 2k8iA3 HIS 170 HD2 0.12 -0.02 0.00 -0.04 6.97 7.03 2k8iA3 HIS 170 HE1 0.01 -0.00 0.03 -0.04 7.75 7.75 2k8iA3 HIS 171 H -0.12 0.00 -0.91 -0.55 8.41 6.84 2k8iA3 HIS 171 HA -0.12 0.11 0.24 -0.75 4.63 4.11 2k8iA3 HIS 171 HB2 0.00 0.18 -0.20 -0.04 3.26 3.20 2k8iA3 HIS 171 HB3 -0.10 0.03 -0.17 -0.04 3.20 2.91 2k8iA3 HIS 171 HD2 -0.01 0.03 0.04 -0.04 6.97 6.98 2k8iA3 HIS 171 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73