============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 3 1.000 -65.766 12.037 21.837 -99.200 -91.000 HIS 7 0.900 -70.816 10.904 21.620 -99.200 -91.000 HIS 14 0.900 -82.344 3.116 19.294 -99.200 -91.000 HIS 15 0.900 -85.632 0.840 19.581 -99.200 -91.000 PHE 17 1.000 -78.214 2.247 22.891 -99.200 -91.000 TYR 42 0.840 -67.573 -4.084 1.267 -99.200 -91.000 PHE 44 1.000 -72.635 -6.051 9.772 -99.200 -91.000 HIS 51 0.900 -66.158 -11.276 17.634 -99.200 -91.000 PHE 53 1.000 -75.917 -2.976 19.308 -99.200 -91.000 TYR 54 0.840 -70.525 -2.086 13.626 -99.200 -91.000 TYR 55 0.840 -77.331 5.512 17.199 -99.200 -91.000 TYR 64 0.840 -74.460 -5.854 0.072 -99.200 -91.000 PHE 84 1.000 -76.157 -0.803 11.026 -99.200 -91.000 PHE 90 1.000 -82.014 -9.055 21.557 -99.200 -91.000 TYR 96 0.840 -71.575 -9.512 12.101 -99.200 -91.000 PHE 109 1.000 -70.863 6.683 19.257 -99.200 -91.000 PHE 111 1.000 -73.598 1.564 21.357 -99.200 -91.000 TYR 116 0.840 -77.802 -4.163 24.865 -99.200 -91.000 HIS 139 0.900 -99.011 -1.017 21.504 -99.200 -91.000 HIS 155 0.900 -102.558 12.529 -1.904 -99.200 -91.000 TYR 160 0.840 -109.609 3.843 -12.828 -99.200 -91.000 HIS 167 0.900 -106.878 8.796 -20.646 -99.200 -91.000 HIS 187 0.900 -108.511 -0.345 -14.179 -99.200 -91.000 PHE 195 1.000 -112.195 1.557 -4.227 -99.200 -91.000 HIS 200 0.900 -118.580 3.366 1.492 -99.200 -91.000 HIS 209 0.900 -124.528 12.952 -7.162 -99.200 -91.000 PHE 226 1.000 -110.685 17.120 -0.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dkwE1 MET 1 HA 0.15 0.03 0.21 -0.75 4.52 4.15 3dkwE1 MET 1 HB2 0.09 -0.05 -0.05 -0.04 2.15 2.10 3dkwE1 MET 1 HB3 0.06 0.08 0.05 -0.04 2.03 2.18 3dkwE1 MET 1 HG2 0.04 0.08 0.12 -0.04 2.63 2.82 3dkwE1 MET 1 HG3 0.05 -0.08 0.09 -0.04 2.56 2.57 3dkwE1 MET 1 HE3 0.02 0.02 0.02 -0.04 2.10 2.12 3dkwE1 GLU 2 H 0.03 0.19 0.06 -0.55 8.60 8.34 3dkwE1 GLU 2 HA -0.03 0.04 0.40 -0.75 4.29 3.95 3dkwE1 GLU 2 HB2 -0.24 0.08 -0.02 -0.04 2.09 1.86 3dkwE1 GLU 2 HB3 -0.21 0.00 0.03 -0.04 1.99 1.77 3dkwE1 GLU 2 HG2 -0.10 0.03 -0.03 -0.04 2.34 2.19 3dkwE1 GLU 2 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.27 3dkwE1 PHE 3 H -0.09 0.59 0.57 -0.55 8.34 8.86 3dkwE1 PHE 3 HA 0.10 0.00 0.38 -0.75 4.62 4.35 3dkwE1 PHE 3 HB2 0.20 0.09 0.07 -0.04 3.15 3.47 3dkwE1 PHE 3 HB3 0.77 -0.08 0.04 -0.04 3.06 3.75 3dkwE1 PHE 3 HD2 0.58 0.10 0.12 -0.04 7.28 8.03 3dkwE1 PHE 3 HE2 0.09 0.01 0.02 -0.04 7.38 7.46 3dkwE1 PHE 3 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 3dkwE1 GLN 4 H 0.21 0.11 -1.08 -0.55 8.47 7.17 3dkwE1 GLN 4 HA 0.17 -0.00 0.24 -0.75 4.36 4.01 3dkwE1 GLN 4 HB2 0.08 0.01 -0.11 -0.04 2.15 2.09 3dkwE1 GLN 4 HB3 0.07 0.03 -0.04 -0.04 2.02 2.04 3dkwE1 GLN 4 HG2 0.09 0.00 -0.05 -0.04 2.40 2.40 3dkwE1 GLN 4 HG3 0.15 -0.00 -0.14 -0.04 2.39 2.36 3dkwE1 GLN 4 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 3dkwE1 GLN 4 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.68 3dkwE1 ARG 5 H 0.05 0.90 -0.11 -0.55 8.46 8.74 3dkwE1 ARG 5 HA 0.02 0.10 0.51 -0.75 4.34 4.22 3dkwE1 ARG 5 HB2 -0.02 0.07 0.07 -0.04 1.90 1.99 3dkwE1 ARG 5 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.88 3dkwE1 ARG 5 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 3dkwE1 ARG 5 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 3dkwE1 ARG 5 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.20 3dkwE1 ARG 5 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 3dkwE1 VAL 6 H 0.01 0.39 -0.29 -0.55 8.24 7.80 3dkwE1 VAL 6 HA -0.05 0.27 0.98 -0.75 4.13 4.57 3dkwE1 VAL 6 HB -0.25 0.04 0.03 -0.04 2.12 1.90 3dkwE1 VAL 6 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.73 3dkwE1 VAL 6 HG23 -0.07 0.00 -0.24 -0.04 0.95 0.59 3dkwE1 HIS 7 H 0.01 0.67 0.27 -0.55 8.41 8.82 3dkwE1 HIS 7 HA -0.00 0.09 0.52 -0.75 4.63 4.49 3dkwE1 HIS 7 HB2 -0.02 0.02 -0.02 -0.04 3.26 3.20 3dkwE1 HIS 7 HB3 -0.24 -0.01 0.00 -0.04 3.20 2.91 3dkwE1 HIS 7 HD2 0.37 -0.22 -0.12 -0.04 6.97 6.96 3dkwE1 HIS 7 HE1 0.42 0.01 -0.03 -0.04 7.75 8.11 3dkwE1 GLN 8 H 0.05 0.26 -0.18 -0.55 8.47 8.05 3dkwE1 GLN 8 HA -0.04 0.08 0.39 -0.75 4.36 4.03 3dkwE1 GLN 8 HB2 0.02 0.13 -0.01 -0.04 2.15 2.24 3dkwE1 GLN 8 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 3dkwE1 GLN 8 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.26 3dkwE1 GLN 8 HG3 0.05 -0.09 0.04 -0.04 2.39 2.35 3dkwE1 GLN 8 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.90 3dkwE1 GLN 8 HE22 0.03 -0.02 -0.17 -0.04 7.69 7.49 3dkwE1 GLN 9 H -0.00 0.15 -0.60 -0.55 8.47 7.47 3dkwE1 GLN 9 HA 0.01 0.16 0.53 -0.75 4.36 4.30 3dkwE1 GLN 9 HB2 -0.00 0.13 0.05 -0.04 2.15 2.28 3dkwE1 GLN 9 HB3 0.01 0.00 0.02 -0.04 2.02 2.00 3dkwE1 GLN 9 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 3dkwE1 GLN 9 HG3 0.00 -0.05 -0.14 -0.04 2.39 2.16 3dkwE1 GLN 9 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 3dkwE1 GLN 9 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 3dkwE1 LEU 10 H -0.01 0.21 -0.21 -0.55 8.37 7.82 3dkwE1 LEU 10 HA 0.03 0.16 0.64 -0.75 4.35 4.43 3dkwE1 LEU 10 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 3dkwE1 LEU 10 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 3dkwE1 LEU 10 HG 0.13 -0.02 -0.12 -0.04 1.64 1.58 3dkwE1 LEU 10 HD13 0.09 0.00 0.08 -0.04 0.93 1.06 3dkwE1 LEU 10 HD23 0.15 -0.00 -0.00 -0.04 0.89 1.00 3dkwE1 LEU 11 H -0.09 0.37 -0.14 -0.55 8.37 7.96 3dkwE1 LEU 11 HA -0.23 0.06 0.53 -0.75 4.35 3.96 3dkwE1 LEU 11 HB2 -0.29 0.14 0.07 -0.04 1.64 1.53 3dkwE1 LEU 11 HB3 -0.59 -0.03 -0.02 -0.04 1.64 0.96 3dkwE1 LEU 11 HG -0.47 0.02 -0.02 -0.04 1.64 1.12 3dkwE1 LEU 11 HD13 -0.65 -0.01 -0.09 -0.04 0.93 0.14 3dkwE1 LEU 11 HD23 -1.49 -0.02 -0.05 -0.04 0.89 -0.71 3dkwE1 GLN 12 H -0.01 0.15 -0.64 -0.55 8.47 7.42 3dkwE1 GLN 12 HA 0.05 0.13 0.27 -0.75 4.36 4.05 3dkwE1 GLN 12 HB2 0.01 0.25 0.12 -0.04 2.15 2.49 3dkwE1 GLN 12 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 3dkwE1 GLN 12 HG2 0.03 -0.06 0.00 -0.04 2.40 2.33 3dkwE1 GLN 12 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 3dkwE1 GLN 12 HE21 0.03 0.22 0.10 -0.04 6.97 7.28 3dkwE1 GLN 12 HE22 0.03 -0.10 0.05 -0.04 7.69 7.63 3dkwE1 SER 13 H 0.05 0.17 -0.52 -0.55 8.46 7.61 3dkwE1 SER 13 HA 0.06 0.09 0.47 -0.75 4.49 4.35 3dkwE1 SER 13 HB2 0.07 -0.04 0.05 -0.04 3.95 3.99 3dkwE1 SER 13 HB3 0.06 0.00 0.06 -0.04 3.93 4.00 3dkwE1 HIS 14 H 0.15 0.16 -0.43 -0.55 8.41 7.75 3dkwE1 HIS 14 HA 0.04 0.10 0.45 -0.75 4.63 4.46 3dkwE1 HIS 14 HB2 0.00 0.07 0.08 -0.04 3.26 3.38 3dkwE1 HIS 14 HB3 0.16 0.05 0.02 -0.04 3.20 3.38 3dkwE1 HIS 14 HD2 0.16 0.20 -0.00 -0.04 6.97 7.27 3dkwE1 HIS 14 HE1 -0.32 0.03 0.04 -0.04 7.75 7.45 3dkwE1 HIS 15 H -1.14 0.11 0.18 -0.55 8.41 7.02 3dkwE1 HIS 15 HA -0.03 0.22 0.51 -0.75 4.63 4.59 3dkwE1 HIS 15 HB2 -0.07 -0.01 -0.10 -0.04 3.26 3.04 3dkwE1 HIS 15 HB3 -0.11 0.09 0.07 -0.04 3.20 3.21 3dkwE1 HIS 15 HD2 -0.30 0.09 0.09 -0.04 6.97 6.80 3dkwE1 HIS 15 HE1 0.06 -0.02 -0.00 -0.04 7.75 7.74 3dkwE1 LEU 16 H 0.00 0.05 -0.08 -0.55 8.37 7.80 3dkwE1 LEU 16 HA -0.02 0.20 0.58 -0.75 4.35 4.36 3dkwE1 LEU 16 HB2 -0.30 -0.02 0.01 -0.04 1.64 1.29 3dkwE1 LEU 16 HB3 -0.49 0.04 0.08 -0.04 1.64 1.23 3dkwE1 LEU 16 HG 0.09 -0.07 -0.03 -0.04 1.64 1.59 3dkwE1 LEU 16 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 3dkwE1 LEU 16 HD23 0.08 0.03 -0.04 -0.04 0.89 0.93 3dkwE1 PHE 17 H 0.14 0.13 -0.47 -0.55 8.34 7.59 3dkwE1 PHE 17 HA -0.00 0.15 0.86 -0.75 4.62 4.88 3dkwE1 PHE 17 HB2 -0.07 0.36 -0.05 -0.04 3.15 3.34 3dkwE1 PHE 17 HB3 -0.08 -0.02 -0.01 -0.04 3.06 2.92 3dkwE1 PHE 17 HD2 -0.18 -0.02 -0.08 -0.04 7.28 6.95 3dkwE1 PHE 17 HE2 -0.68 -0.04 -0.10 -0.04 7.38 6.52 3dkwE1 PHE 17 HZ -1.12 -0.02 -0.13 -0.04 7.32 6.01 3dkwE1 GLU 18 H 0.09 0.05 -0.17 -0.55 8.60 8.03 3dkwE1 GLU 18 HA 0.07 0.14 0.49 -0.75 4.29 4.24 3dkwE1 GLU 18 HB2 0.07 0.33 0.13 -0.04 2.09 2.58 3dkwE1 GLU 18 HB3 0.05 -0.08 0.12 -0.04 1.99 2.05 3dkwE1 GLU 18 HG2 0.04 -0.09 -0.14 -0.04 2.34 2.11 3dkwE1 GLU 18 HG3 0.05 0.11 0.08 -0.04 2.34 2.54 3dkwE1 PRO 19 HA 0.02 0.05 0.29 -0.51 4.44 4.28 3dkwE1 PRO 19 HB2 -0.00 0.01 -0.19 -0.04 2.28 2.05 3dkwE1 PRO 19 HB3 0.00 -0.07 -0.18 -0.04 2.02 1.73 3dkwE1 PRO 19 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 3dkwE1 PRO 19 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 3dkwE1 PRO 19 HD2 0.03 -0.01 -0.23 -0.04 3.68 3.43 3dkwE1 PRO 19 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 3dkwE1 LEU 20 H 0.03 0.09 -0.91 -0.55 8.37 7.03 3dkwE1 LEU 20 HA -0.01 -0.06 0.50 -0.75 4.35 4.03 3dkwE1 LEU 20 HB2 0.07 0.24 0.08 -0.04 1.64 1.99 3dkwE1 LEU 20 HB3 0.02 -0.14 0.02 -0.04 1.64 1.50 3dkwE1 LEU 20 HG -0.02 -0.01 -0.11 -0.04 1.64 1.45 3dkwE1 LEU 20 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3dkwE1 LEU 20 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 3dkwE1 SER 21 H 0.00 0.02 0.21 -0.55 8.46 8.15 3dkwE1 SER 21 HA 0.02 0.30 0.61 -0.75 4.49 4.66 3dkwE1 SER 21 HB2 0.01 0.05 0.22 -0.04 3.95 4.19 3dkwE1 SER 21 HB3 0.01 0.11 0.13 -0.04 3.93 4.14 3dkwE1 PRO 22 HA 0.02 0.10 0.31 -0.51 4.44 4.35 3dkwE1 PRO 22 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 3dkwE1 PRO 22 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3dkwE1 PRO 22 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 3dkwE1 PRO 22 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3dkwE1 PRO 22 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 3dkwE1 PRO 22 HD3 0.01 0.21 0.19 -0.04 3.65 4.03 3dkwE1 VAL 23 H 0.01 -0.06 -1.22 -0.55 8.24 6.42 3dkwE1 VAL 23 HA 0.01 0.05 0.42 -0.75 4.13 3.85 3dkwE1 VAL 23 HB -0.00 0.03 0.06 -0.04 2.12 2.17 3dkwE1 VAL 23 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3dkwE1 VAL 23 HG23 -0.00 0.01 0.00 -0.04 0.95 0.91 3dkwE1 GLN 24 H 0.03 0.88 -0.07 -0.55 8.47 8.76 3dkwE1 GLN 24 HA 0.06 -0.04 0.25 -0.75 4.36 3.87 3dkwE1 GLN 24 HB2 0.07 0.14 0.00 -0.04 2.15 2.32 3dkwE1 GLN 24 HB3 0.04 0.05 -0.14 -0.04 2.02 1.93 3dkwE1 GLN 24 HG2 0.04 -0.11 -0.03 -0.04 2.40 2.25 3dkwE1 GLN 24 HG3 0.14 -0.06 0.05 -0.04 2.39 2.48 3dkwE1 GLN 24 HE21 -0.18 -0.02 -0.15 -0.04 6.97 6.58 3dkwE1 GLN 24 HE22 -0.22 -0.10 -0.08 -0.04 7.69 7.25 3dkwE1 LEU 25 H 0.03 0.19 -1.49 -0.55 8.37 6.55 3dkwE1 LEU 25 HA 0.03 0.01 0.53 -0.75 4.35 4.17 3dkwE1 LEU 25 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 3dkwE1 LEU 25 HB3 0.03 -0.07 0.03 -0.04 1.64 1.58 3dkwE1 LEU 25 HG 0.03 -0.08 -0.01 -0.04 1.64 1.54 3dkwE1 LEU 25 HD13 0.02 0.71 0.03 -0.04 0.93 1.65 3dkwE1 LEU 25 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3dkwE1 GLN 26 H 0.02 0.84 0.24 -0.55 8.47 9.03 3dkwE1 GLN 26 HA 0.02 0.07 0.48 -0.75 4.36 4.17 3dkwE1 GLN 26 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 3dkwE1 GLN 26 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 3dkwE1 GLN 26 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 3dkwE1 GLN 26 HG3 0.01 0.00 -0.30 -0.04 2.39 2.07 3dkwE1 GLN 26 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3dkwE1 GLN 26 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.54 3dkwE1 GLU 27 H 0.05 0.18 -0.51 -0.55 8.60 7.78 3dkwE1 GLU 27 HA 0.08 0.12 0.52 -0.75 4.29 4.26 3dkwE1 GLU 27 HB2 0.08 -0.01 -0.04 -0.04 2.09 2.08 3dkwE1 GLU 27 HB3 0.14 0.12 0.04 -0.04 1.99 2.25 3dkwE1 GLU 27 HG2 0.42 -0.00 -0.28 -0.04 2.34 2.43 3dkwE1 GLU 27 HG3 0.24 -0.03 -0.10 -0.04 2.34 2.41 3dkwE1 LEU 28 H 0.08 0.42 -0.07 -0.55 8.37 8.25 3dkwE1 LEU 28 HA 0.01 0.06 0.32 -0.75 4.35 3.98 3dkwE1 LEU 28 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 3dkwE1 LEU 28 HB3 -0.02 -0.02 -0.13 -0.04 1.64 1.44 3dkwE1 LEU 28 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 3dkwE1 LEU 28 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 3dkwE1 LEU 28 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.45 3dkwE1 LEU 29 H 0.02 0.43 -0.24 -0.55 8.37 8.04 3dkwE1 LEU 29 HA 0.00 0.03 0.35 -0.75 4.35 3.98 3dkwE1 LEU 29 HB2 0.02 0.17 0.14 -0.04 1.64 1.93 3dkwE1 LEU 29 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 3dkwE1 LEU 29 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 3dkwE1 LEU 29 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 3dkwE1 LEU 29 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 3dkwE1 ALA 30 H 0.01 0.26 -0.39 -0.55 8.40 7.74 3dkwE1 ALA 30 HA -0.01 0.08 0.56 -0.75 4.34 4.21 3dkwE1 ALA 30 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3dkwE1 SER 31 H -0.03 0.25 -0.46 -0.55 8.46 7.68 3dkwE1 SER 31 HA -0.13 0.17 0.83 -0.75 4.49 4.60 3dkwE1 SER 31 HB2 -0.06 -0.12 0.09 -0.04 3.95 3.82 3dkwE1 SER 31 HB3 -0.18 -0.03 0.09 -0.04 3.93 3.77 3dkwE1 SER 32 H -0.07 0.27 -0.69 -0.55 8.46 7.43 3dkwE1 SER 32 HA -0.13 -0.01 0.46 -0.75 4.49 4.06 3dkwE1 SER 32 HB2 -0.08 -0.11 0.20 -0.04 3.95 3.92 3dkwE1 SER 32 HB3 -0.05 0.01 0.17 -0.04 3.93 4.02 3dkwE1 ASP 33 H -0.18 0.64 -0.43 -0.55 8.40 7.88 3dkwE1 ASP 33 HA -0.14 0.17 0.87 -0.75 4.63 4.78 3dkwE1 ASP 33 HB2 -0.13 0.02 0.11 -0.04 2.71 2.67 3dkwE1 ASP 33 HB3 -0.09 -0.00 0.05 -0.04 2.70 2.61 3dkwE1 LEU 34 H -0.27 0.14 -0.02 -0.55 8.37 7.67 3dkwE1 LEU 34 HA -0.48 0.07 0.59 -0.75 4.35 3.78 3dkwE1 LEU 34 HB2 -0.55 -0.02 0.08 -0.04 1.64 1.10 3dkwE1 LEU 34 HB3 -0.29 -0.00 0.08 -0.04 1.64 1.38 3dkwE1 LEU 34 HG -0.33 0.04 -0.19 -0.04 1.64 1.12 3dkwE1 LEU 34 HD13 -1.07 0.00 -0.11 -0.04 0.93 -0.29 3dkwE1 LEU 34 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.53 3dkwE1 VAL 35 H -0.19 0.79 0.42 -0.55 8.24 8.71 3dkwE1 VAL 35 HA -0.06 0.16 0.97 -0.75 4.13 4.43 3dkwE1 VAL 35 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 3dkwE1 VAL 35 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 3dkwE1 VAL 35 HG23 0.09 0.05 -0.11 -0.04 0.95 0.93 3dkwE1 ASN 36 H -0.06 0.24 0.12 -0.55 8.53 8.28 3dkwE1 ASN 36 HA -0.05 0.22 1.12 -0.75 4.76 5.29 3dkwE1 ASN 36 HB2 -0.05 -0.00 0.14 -0.04 2.88 2.93 3dkwE1 ASN 36 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.72 3dkwE1 ASN 36 HD21 -0.06 -0.02 -0.08 -0.04 7.03 6.83 3dkwE1 ASN 36 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 3dkwE1 LEU 37 H -0.04 0.49 0.27 -0.55 8.37 8.55 3dkwE1 LEU 37 HA -0.04 0.16 0.94 -0.75 4.35 4.66 3dkwE1 LEU 37 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.50 3dkwE1 LEU 37 HB3 -0.06 0.00 -0.04 -0.04 1.64 1.50 3dkwE1 LEU 37 HG -0.05 -0.07 -0.42 -0.04 1.64 1.06 3dkwE1 LEU 37 HD13 -0.08 -0.01 -0.33 -0.04 0.93 0.47 3dkwE1 LEU 37 HD23 -0.03 0.05 -0.13 -0.04 0.89 0.75 3dkwE1 ASP 38 H -0.04 0.13 0.02 -0.55 8.40 7.97 3dkwE1 ASP 38 HA -0.04 0.11 0.80 -0.75 4.63 4.75 3dkwE1 ASP 38 HB2 -0.03 0.09 0.04 -0.04 2.71 2.76 3dkwE1 ASP 38 HB3 -0.03 -0.16 0.19 -0.04 2.70 2.65 3dkwE1 LYS 39 H -0.04 0.11 0.06 -0.55 8.42 7.99 3dkwE1 LYS 39 HA -0.07 0.07 0.17 -0.75 4.32 3.74 3dkwE1 LYS 39 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 3dkwE1 LYS 39 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 3dkwE1 LYS 39 HG2 -0.06 -0.01 -0.20 -0.04 1.46 1.15 3dkwE1 LYS 39 HG3 -0.06 0.24 0.09 -0.04 1.46 1.68 3dkwE1 LYS 39 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.58 3dkwE1 LYS 39 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 3dkwE1 LYS 39 HE2 -0.03 -0.07 0.09 -0.04 2.99 2.93 3dkwE1 LYS 39 HE3 -0.03 -0.04 0.05 -0.04 2.99 2.93 3dkwE1 GLY 40 H -0.12 0.42 0.27 -0.55 8.43 8.46 3dkwE1 GLY 40 HA2 -0.19 -0.00 0.34 -0.51 4.01 3.65 3dkwE1 GLY 40 HA3 -0.11 0.05 0.50 -0.51 4.01 3.94 3dkwE1 ALA 41 H -0.18 0.24 0.12 -0.55 8.40 8.03 3dkwE1 ALA 41 HA -0.12 0.19 0.92 -0.75 4.34 4.56 3dkwE1 ALA 41 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.23 3dkwE1 TYR 42 H 0.08 0.18 0.12 -0.55 8.29 8.12 3dkwE1 TYR 42 HA -0.12 0.17 0.87 -0.75 4.56 4.73 3dkwE1 TYR 42 HB2 -0.06 0.00 0.04 -0.04 3.06 3.00 3dkwE1 TYR 42 HB3 -0.11 -0.02 -0.08 -0.04 2.98 2.73 3dkwE1 TYR 42 HD2 -0.06 0.08 -0.02 -0.04 7.15 7.11 3dkwE1 TYR 42 HE2 0.07 0.01 -0.08 -0.04 6.85 6.80 3dkwE1 VAL 43 H -0.18 0.27 -0.02 -0.55 8.24 7.76 3dkwE1 VAL 43 HA -0.14 0.17 0.66 -0.75 4.13 4.06 3dkwE1 VAL 43 HB -0.42 -0.07 0.03 -0.04 2.12 1.61 3dkwE1 VAL 43 HG13 -0.57 0.01 -0.13 -0.04 0.97 0.24 3dkwE1 VAL 43 HG23 -0.16 0.00 -0.21 -0.04 0.95 0.54 3dkwE1 PHE 44 H -0.55 0.12 0.15 -0.55 8.34 7.51 3dkwE1 PHE 44 HA -0.09 0.12 0.51 -0.75 4.62 4.41 3dkwE1 PHE 44 HB2 -0.59 0.08 0.04 -0.04 3.15 2.64 3dkwE1 PHE 44 HB3 -0.19 0.15 -0.03 -0.04 3.06 2.95 3dkwE1 PHE 44 HD2 -0.39 0.10 -0.20 -0.04 7.28 6.75 3dkwE1 PHE 44 HE2 0.18 0.02 -0.03 -0.04 7.38 7.51 3dkwE1 PHE 44 HZ 0.23 -0.07 -0.07 -0.04 7.32 7.37 3dkwE1 ARG 45 H 0.03 0.16 0.09 -0.55 8.46 8.19 3dkwE1 ARG 45 HA -0.12 0.06 0.62 -0.75 4.34 4.14 3dkwE1 ARG 45 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.84 3dkwE1 ARG 45 HB3 -0.10 0.05 0.05 -0.04 1.80 1.76 3dkwE1 ARG 45 HG2 -0.41 0.02 -0.03 -0.04 1.67 1.21 3dkwE1 ARG 45 HG3 -0.14 -0.05 -0.07 -0.04 1.67 1.37 3dkwE1 ARG 45 HD2 -0.09 0.02 -0.03 -0.04 3.22 3.07 3dkwE1 ARG 45 HD3 -0.19 0.03 -0.02 -0.04 3.22 3.00 3dkwE1 GLN 46 H -0.05 0.12 0.08 -0.55 8.47 8.07 3dkwE1 GLN 46 HA 0.12 0.11 0.35 -0.75 4.36 4.18 3dkwE1 GLN 46 HB2 -0.02 -0.08 -0.10 -0.04 2.15 1.91 3dkwE1 GLN 46 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 3dkwE1 GLN 46 HG2 0.04 0.03 -0.25 -0.04 2.40 2.18 3dkwE1 GLN 46 HG3 0.07 0.11 -0.30 -0.04 2.39 2.23 3dkwE1 GLN 46 HE21 0.03 -0.11 0.11 -0.04 6.97 6.97 3dkwE1 GLN 46 HE22 0.04 0.14 0.08 -0.04 7.69 7.91 3dkwE1 GLY 47 H 0.14 0.24 0.11 -0.55 8.43 8.38 3dkwE1 GLY 47 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 3dkwE1 GLY 47 HA3 0.05 0.18 0.78 -0.51 4.01 4.51 3dkwE1 GLU 48 H 0.16 0.22 -0.25 -0.55 8.60 8.19 3dkwE1 GLU 48 HA 0.11 0.12 0.50 -0.75 4.29 4.28 3dkwE1 GLU 48 HB2 0.29 0.05 0.08 -0.04 2.09 2.47 3dkwE1 GLU 48 HB3 0.23 0.11 0.03 -0.04 1.99 2.32 3dkwE1 GLU 48 HG2 0.09 0.05 -0.03 -0.04 2.34 2.41 3dkwE1 GLU 48 HG3 0.08 -0.05 -0.15 -0.04 2.34 2.17 3dkwE1 PRO 49 HA -0.12 0.25 0.61 -0.51 4.44 4.68 3dkwE1 PRO 49 HB2 0.13 -0.04 0.02 -0.04 2.28 2.34 3dkwE1 PRO 49 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 3dkwE1 PRO 49 HG2 0.14 -0.00 0.10 -0.04 2.03 2.22 3dkwE1 PRO 49 HG3 0.05 0.06 0.12 -0.04 2.03 2.21 3dkwE1 PRO 49 HD2 0.15 0.05 0.21 -0.04 3.68 4.05 3dkwE1 PRO 49 HD3 0.09 0.15 0.27 -0.04 3.65 4.12 3dkwE1 ALA 50 H -0.41 0.64 0.20 -0.55 8.40 8.29 3dkwE1 ALA 50 HA -0.90 -0.00 0.56 -0.75 4.34 3.25 3dkwE1 ALA 50 HB3 -0.67 0.01 -0.17 -0.04 1.41 0.54 3dkwE1 HIS 51 H 0.02 -0.00 0.22 -0.55 8.41 8.10 3dkwE1 HIS 51 HA -0.06 0.19 0.89 -0.75 4.63 4.90 3dkwE1 HIS 51 HB2 0.02 0.04 0.04 -0.04 3.26 3.32 3dkwE1 HIS 51 HB3 -0.02 -0.08 0.04 -0.04 3.20 3.10 3dkwE1 HIS 51 HD2 0.06 0.15 -0.15 -0.04 6.97 6.99 3dkwE1 HIS 51 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 3dkwE1 ALA 52 H 0.08 0.17 0.23 -0.55 8.40 8.34 3dkwE1 ALA 52 HA -0.01 -0.02 0.68 -0.75 4.34 4.24 3dkwE1 ALA 52 HB3 -0.18 0.08 -0.27 -0.04 1.41 1.00 3dkwE1 PHE 53 H -0.02 0.27 0.18 -0.55 8.34 8.22 3dkwE1 PHE 53 HA -0.16 0.17 0.85 -0.75 4.62 4.72 3dkwE1 PHE 53 HB2 -0.14 0.05 -0.03 -0.04 3.15 2.99 3dkwE1 PHE 53 HB3 -0.15 0.00 0.11 -0.04 3.06 2.98 3dkwE1 PHE 53 HD2 -0.14 0.04 -0.09 -0.04 7.28 7.04 3dkwE1 PHE 53 HE2 -0.24 -0.00 -0.14 -0.04 7.38 6.95 3dkwE1 PHE 53 HZ -0.50 0.01 -0.10 -0.04 7.32 6.69 3dkwE1 TYR 54 H -0.03 0.31 0.24 -0.55 8.29 8.25 3dkwE1 TYR 54 HA -0.10 0.38 1.13 -0.75 4.56 5.21 3dkwE1 TYR 54 HB2 -0.57 -0.07 0.01 -0.04 3.06 2.39 3dkwE1 TYR 54 HB3 0.01 0.00 -0.03 -0.04 2.98 2.92 3dkwE1 TYR 54 HD2 0.03 -0.01 -0.15 -0.04 7.15 6.99 3dkwE1 TYR 54 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 3dkwE1 TYR 55 H 0.33 0.45 0.28 -0.55 8.29 8.80 3dkwE1 TYR 55 HA 0.18 0.12 0.93 -0.75 4.56 5.04 3dkwE1 TYR 55 HB2 0.22 -0.01 -0.07 -0.04 3.06 3.16 3dkwE1 TYR 55 HB3 0.40 -0.04 0.08 -0.04 2.98 3.38 3dkwE1 TYR 55 HD2 0.08 -0.10 -0.19 -0.04 7.15 6.90 3dkwE1 TYR 55 HE2 0.03 -0.02 -0.20 -0.04 6.85 6.62 3dkwE1 LEU 56 H -0.07 0.45 0.14 -0.55 8.37 8.34 3dkwE1 LEU 56 HA 0.03 0.18 0.68 -0.75 4.35 4.49 3dkwE1 LEU 56 HB2 0.22 -0.02 -0.06 -0.04 1.64 1.73 3dkwE1 LEU 56 HB3 0.01 0.14 0.07 -0.04 1.64 1.82 3dkwE1 LEU 56 HG -0.03 -0.10 -0.56 -0.04 1.64 0.91 3dkwE1 LEU 56 HD13 0.02 0.04 -0.20 -0.04 0.93 0.75 3dkwE1 LEU 56 HD23 -0.02 0.04 -0.64 -0.04 0.89 0.23 3dkwE1 ILE 57 H -0.01 0.58 0.33 -0.55 8.25 8.60 3dkwE1 ILE 57 HA -0.04 0.13 0.83 -0.75 4.18 4.35 3dkwE1 ILE 57 HB 0.07 -0.08 0.26 -0.04 1.89 2.10 3dkwE1 ILE 57 HG12 0.20 0.11 -0.10 -0.04 1.49 1.66 3dkwE1 ILE 57 HG13 0.26 -0.03 -0.08 -0.04 1.21 1.32 3dkwE1 ILE 57 HG23 0.14 0.00 -0.08 -0.04 0.93 0.95 3dkwE1 ILE 57 HD13 0.49 0.00 -0.13 -0.04 0.88 1.21 3dkwE1 SER 58 H 0.01 0.15 0.25 -0.55 8.46 8.32 3dkwE1 SER 58 HA 0.01 0.11 0.79 -0.75 4.49 4.65 3dkwE1 SER 58 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 3dkwE1 SER 58 HB3 0.03 0.07 -0.09 -0.04 3.93 3.91 3dkwE1 GLY 59 H -0.00 0.22 0.16 -0.55 8.43 8.26 3dkwE1 GLY 59 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 3dkwE1 GLY 59 HA3 -0.02 0.21 0.79 -0.51 4.01 4.48 3dkwE1 CYS 60 H -0.05 0.26 0.07 -0.55 8.50 8.23 3dkwE1 CYS 60 HA -0.05 0.31 0.76 -0.75 4.58 4.84 3dkwE1 CYS 60 HB2 -0.03 0.06 -0.15 -0.04 2.97 2.80 3dkwE1 CYS 60 HB3 -0.05 -0.12 0.06 -0.04 2.97 2.82 3dkwE1 VAL 61 H -0.14 0.44 0.17 -0.55 8.24 8.16 3dkwE1 VAL 61 HA -0.17 0.20 1.13 -0.75 4.13 4.55 3dkwE1 VAL 61 HB -0.56 -0.03 0.02 -0.04 2.12 1.51 3dkwE1 VAL 61 HG13 -0.49 0.00 -0.20 -0.04 0.97 0.24 3dkwE1 VAL 61 HG23 -0.13 -0.00 -0.25 -0.04 0.95 0.52 3dkwE1 LYS 62 H -0.13 0.88 0.45 -0.55 8.42 9.06 3dkwE1 LYS 62 HA -0.07 0.16 1.08 -0.75 4.32 4.74 3dkwE1 LYS 62 HB2 0.03 0.02 -0.02 -0.04 1.87 1.86 3dkwE1 LYS 62 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 3dkwE1 LYS 62 HG2 -0.06 0.09 -0.00 -0.04 1.46 1.45 3dkwE1 LYS 62 HG3 0.11 -0.06 0.02 -0.04 1.46 1.49 3dkwE1 LYS 62 HD2 -0.11 0.01 -0.11 -0.04 1.69 1.44 3dkwE1 LYS 62 HD3 -0.08 -0.00 -0.09 -0.04 1.68 1.47 3dkwE1 LYS 62 HE2 -0.11 -0.03 -0.25 -0.04 2.99 2.56 3dkwE1 LYS 62 HE3 -0.09 -0.02 -0.15 -0.04 2.99 2.69 3dkwE1 ILE 63 H -0.01 0.40 0.32 -0.55 8.25 8.41 3dkwE1 ILE 63 HA -0.12 0.34 1.08 -0.75 4.18 4.73 3dkwE1 ILE 63 HB 0.04 -0.07 0.19 -0.04 1.89 2.01 3dkwE1 ILE 63 HG12 -0.03 0.03 -0.16 -0.04 1.49 1.29 3dkwE1 ILE 63 HG13 -0.16 -0.05 -0.29 -0.04 1.21 0.67 3dkwE1 ILE 63 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.78 3dkwE1 ILE 63 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 3dkwE1 TYR 64 H -0.37 0.75 0.31 -0.55 8.29 8.43 3dkwE1 TYR 64 HA 0.01 0.13 1.03 -0.75 4.56 4.97 3dkwE1 TYR 64 HB2 -0.00 0.07 -0.36 -0.04 3.06 2.73 3dkwE1 TYR 64 HB3 -0.02 -0.06 -0.37 -0.04 2.98 2.48 3dkwE1 TYR 64 HD2 -0.02 0.04 -0.32 -0.04 7.15 6.80 3dkwE1 TYR 64 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 3dkwE1 ARG 65 H 0.13 0.52 0.27 -0.55 8.46 8.83 3dkwE1 ARG 65 HA 0.01 0.10 0.98 -0.75 4.34 4.68 3dkwE1 ARG 65 HB2 0.06 0.04 0.11 -0.04 1.90 2.07 3dkwE1 ARG 65 HB3 0.05 0.07 0.11 -0.04 1.80 1.98 3dkwE1 ARG 65 HG2 0.04 0.17 0.08 -0.04 1.67 1.92 3dkwE1 ARG 65 HG3 0.05 -0.11 -0.11 -0.04 1.67 1.46 3dkwE1 ARG 65 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 3dkwE1 ARG 65 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 3dkwE1 LEU 66 H 0.05 0.20 0.20 -0.55 8.37 8.27 3dkwE1 LEU 66 HA 0.11 0.15 0.91 -0.75 4.35 4.77 3dkwE1 LEU 66 HB2 0.05 -0.00 0.13 -0.04 1.64 1.77 3dkwE1 LEU 66 HB3 0.05 0.10 -0.04 -0.04 1.64 1.71 3dkwE1 LEU 66 HG 0.12 -0.07 -0.22 -0.04 1.64 1.43 3dkwE1 LEU 66 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 3dkwE1 LEU 66 HD23 0.14 0.02 -0.10 -0.04 0.89 0.90 3dkwE1 THR 67 H 0.05 0.26 0.27 -0.55 8.28 8.31 3dkwE1 THR 67 HA 0.03 0.25 0.85 -0.75 4.39 4.77 3dkwE1 THR 67 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 3dkwE1 THR 67 HG23 0.03 0.04 0.00 -0.04 1.22 1.25 3dkwE1 PRO 68 HA 0.02 0.13 0.39 -0.51 4.44 4.47 3dkwE1 PRO 68 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 3dkwE1 PRO 68 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3dkwE1 PRO 68 HG2 0.01 -0.03 0.12 -0.04 2.03 2.09 3dkwE1 PRO 68 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3dkwE1 PRO 68 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 3dkwE1 PRO 68 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 3dkwE1 GLU 69 H 0.01 0.04 -0.13 -0.55 8.60 7.97 3dkwE1 GLU 69 HA 0.01 0.12 0.43 -0.75 4.29 4.10 3dkwE1 GLU 69 HB2 0.01 -0.10 0.01 -0.04 2.09 1.97 3dkwE1 GLU 69 HB3 0.00 0.06 -0.05 -0.04 1.99 1.97 3dkwE1 GLU 69 HG2 0.00 0.02 -0.00 -0.04 2.34 2.33 3dkwE1 GLU 69 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 3dkwE1 GLY 70 H 0.02 -0.11 -0.27 -0.55 8.43 7.51 3dkwE1 GLY 70 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 3dkwE1 GLY 70 HA3 0.01 0.22 0.86 -0.51 4.01 4.60 3dkwE1 GLN 71 H 0.02 -0.02 0.15 -0.55 8.47 8.08 3dkwE1 GLN 71 HA -0.01 0.24 0.92 -0.75 4.36 4.76 3dkwE1 GLN 71 HB2 0.00 -0.08 0.01 -0.04 2.15 2.04 3dkwE1 GLN 71 HB3 -0.01 0.07 -0.07 -0.04 2.02 1.96 3dkwE1 GLN 71 HG2 -0.01 0.08 -0.10 -0.04 2.40 2.33 3dkwE1 GLN 71 HG3 -0.00 -0.05 -0.46 -0.04 2.39 1.84 3dkwE1 GLN 71 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 3dkwE1 GLN 71 HE22 -0.00 0.05 -0.12 -0.04 7.69 7.58 3dkwE1 GLU 72 H -0.06 0.19 0.08 -0.55 8.60 8.27 3dkwE1 GLU 72 HA 0.04 0.18 0.59 -0.75 4.29 4.34 3dkwE1 GLU 72 HB2 -0.23 -0.01 0.16 -0.04 2.09 1.97 3dkwE1 GLU 72 HB3 -0.59 0.01 -0.05 -0.04 1.99 1.32 3dkwE1 GLU 72 HG2 -0.43 0.02 -0.04 -0.04 2.34 1.84 3dkwE1 GLU 72 HG3 -0.16 0.03 -0.10 -0.04 2.34 2.07 3dkwE1 LYS 73 H 0.09 0.47 0.27 -0.55 8.42 8.69 3dkwE1 LYS 73 HA 0.02 0.08 0.59 -0.75 4.32 4.25 3dkwE1 LYS 73 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 3dkwE1 LYS 73 HB3 0.07 -0.08 0.14 -0.04 1.79 1.88 3dkwE1 LYS 73 HG2 0.04 0.09 -0.19 -0.04 1.46 1.36 3dkwE1 LYS 73 HG3 0.02 0.01 -0.02 -0.04 1.46 1.44 3dkwE1 LYS 73 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 3dkwE1 LYS 73 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.59 3dkwE1 LYS 73 HE2 0.03 0.04 -0.04 -0.04 2.99 2.97 3dkwE1 LYS 73 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3dkwE1 ILE 74 H 0.02 0.22 0.19 -0.55 8.25 8.12 3dkwE1 ILE 74 HA 0.11 0.04 0.49 -0.75 4.18 4.07 3dkwE1 ILE 74 HB 0.01 0.01 0.07 -0.04 1.89 1.93 3dkwE1 ILE 74 HG12 -0.03 0.12 0.07 -0.04 1.49 1.60 3dkwE1 ILE 74 HG13 -0.03 -0.00 -0.02 -0.04 1.21 1.11 3dkwE1 ILE 74 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 3dkwE1 ILE 74 HD13 -0.03 -0.02 -0.19 -0.04 0.88 0.60 3dkwE1 LEU 75 H 0.07 0.46 0.44 -0.55 8.37 8.79 3dkwE1 LEU 75 HA 0.04 0.18 0.86 -0.75 4.35 4.67 3dkwE1 LEU 75 HB2 0.06 0.06 0.17 -0.04 1.64 1.90 3dkwE1 LEU 75 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 3dkwE1 LEU 75 HG 0.05 0.04 -0.02 -0.04 1.64 1.67 3dkwE1 LEU 75 HD13 0.07 0.04 -0.03 -0.04 0.93 0.96 3dkwE1 LEU 75 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3dkwE1 GLU 76 H 0.05 0.29 0.31 -0.55 8.60 8.70 3dkwE1 GLU 76 HA 0.03 0.18 0.71 -0.75 4.29 4.46 3dkwE1 GLU 76 HB2 0.05 0.04 0.01 -0.04 2.09 2.15 3dkwE1 GLU 76 HB3 0.05 0.10 -0.11 -0.04 1.99 1.99 3dkwE1 GLU 76 HG2 0.07 -0.04 0.00 -0.04 2.34 2.33 3dkwE1 GLU 76 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.27 3dkwE1 VAL 77 H 0.02 0.23 0.12 -0.55 8.24 8.06 3dkwE1 VAL 77 HA -0.02 0.16 1.05 -0.75 4.13 4.56 3dkwE1 VAL 77 HB 0.00 0.00 0.13 -0.04 2.12 2.22 3dkwE1 VAL 77 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3dkwE1 VAL 77 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 3dkwE1 THR 78 H -0.08 0.51 0.28 -0.55 8.28 8.44 3dkwE1 THR 78 HA 0.03 0.09 0.68 -0.75 4.39 4.44 3dkwE1 THR 78 HB -0.24 -0.04 0.18 -0.04 4.32 4.17 3dkwE1 THR 78 HG23 0.11 0.04 -0.16 -0.04 1.22 1.17 3dkwE1 ASN 79 H 0.05 0.14 0.15 -0.55 8.53 8.33 3dkwE1 ASN 79 HA 0.00 0.22 0.95 -0.75 4.76 5.17 3dkwE1 ASN 79 HB2 0.05 0.04 0.07 -0.04 2.88 2.99 3dkwE1 ASN 79 HB3 0.03 -0.07 0.18 -0.04 2.79 2.89 3dkwE1 ASN 79 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3dkwE1 ASN 79 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 3dkwE1 GLU 80 H 0.02 0.09 0.16 -0.55 8.60 8.33 3dkwE1 GLU 80 HA -0.00 -0.03 0.19 -0.75 4.29 3.69 3dkwE1 GLU 80 HB2 0.03 0.21 0.13 -0.04 2.09 2.42 3dkwE1 GLU 80 HB3 0.01 -0.22 0.20 -0.04 1.99 1.94 3dkwE1 GLU 80 HG2 0.02 -0.05 0.17 -0.04 2.34 2.44 3dkwE1 GLU 80 HG3 0.04 0.05 0.00 -0.04 2.34 2.39 3dkwE1 ARG 81 H -0.05 0.28 0.09 -0.55 8.46 8.22 3dkwE1 ARG 81 HA 0.08 0.06 0.42 -0.75 4.34 4.14 3dkwE1 ARG 81 HB2 0.12 -0.02 -0.01 -0.04 1.90 1.95 3dkwE1 ARG 81 HB3 0.12 0.19 0.04 -0.04 1.80 2.10 3dkwE1 ARG 81 HG2 0.25 -0.04 0.23 -0.04 1.67 2.07 3dkwE1 ARG 81 HG3 0.27 -0.01 0.09 -0.04 1.67 1.97 3dkwE1 ARG 81 HD2 0.12 -0.01 0.04 -0.04 3.22 3.32 3dkwE1 ARG 81 HD3 0.12 0.01 0.05 -0.04 3.22 3.36 3dkwE1 ASN 82 H -0.05 0.23 0.05 -0.55 8.53 8.22 3dkwE1 ASN 82 HA 0.40 0.02 0.68 -0.75 4.76 5.11 3dkwE1 ASN 82 HB2 0.15 0.20 -0.15 -0.04 2.88 3.04 3dkwE1 ASN 82 HB3 0.24 0.01 -0.02 -0.04 2.79 2.98 3dkwE1 ASN 82 HD21 0.16 -0.01 0.04 -0.04 7.03 7.18 3dkwE1 ASN 82 HD22 0.22 -0.06 0.07 -0.04 7.74 7.94 3dkwE1 THR 83 H 0.48 0.10 0.17 -0.55 8.28 8.48 3dkwE1 THR 83 HA 0.34 0.14 0.86 -0.75 4.39 4.97 3dkwE1 THR 83 HB 0.23 0.03 0.08 -0.04 4.32 4.62 3dkwE1 THR 83 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.26 3dkwE1 PHE 84 H -0.02 0.56 0.30 -0.55 8.34 8.63 3dkwE1 PHE 84 HA 0.17 0.05 0.65 -0.75 4.62 4.74 3dkwE1 PHE 84 HB2 0.17 -0.04 0.02 -0.04 3.15 3.26 3dkwE1 PHE 84 HB3 0.16 0.14 -0.22 -0.04 3.06 3.10 3dkwE1 PHE 84 HD2 0.24 0.04 -0.23 -0.04 7.28 7.29 3dkwE1 PHE 84 HE2 0.26 -0.01 -0.17 -0.04 7.38 7.41 3dkwE1 PHE 84 HZ 0.05 0.02 -0.16 -0.04 7.32 7.20 3dkwE1 ALA 85 H 0.28 0.16 0.15 -0.55 8.40 8.44 3dkwE1 ALA 85 HA 0.19 0.00 0.35 -0.75 4.34 4.13 3dkwE1 ALA 85 HB3 0.31 0.09 0.10 -0.04 1.41 1.87 3dkwE1 GLU 86 H 0.02 0.09 -0.07 -0.55 8.60 8.09 3dkwE1 GLU 86 HA -0.42 0.24 0.77 -0.75 4.29 4.12 3dkwE1 GLU 86 HB2 -0.95 0.07 0.06 -0.04 2.09 1.22 3dkwE1 GLU 86 HB3 -0.48 0.03 -0.11 -0.04 1.99 1.39 3dkwE1 GLU 86 HG2 -0.04 0.02 -0.24 -0.04 2.34 2.04 3dkwE1 GLU 86 HG3 -0.19 0.06 -0.08 -0.04 2.34 2.08 3dkwE1 ALA 87 H 0.03 0.03 -0.04 -0.55 8.40 7.87 3dkwE1 ALA 87 HA 0.34 0.16 0.51 -0.75 4.34 4.60 3dkwE1 ALA 87 HB3 0.10 0.03 0.06 -0.04 1.41 1.57 3dkwE1 MET 88 H -0.07 0.08 -0.69 -0.55 8.47 7.24 3dkwE1 MET 88 HA -0.04 0.11 0.45 -0.75 4.52 4.29 3dkwE1 MET 88 HB2 -0.10 0.07 -0.12 -0.04 2.15 1.97 3dkwE1 MET 88 HB3 -0.14 0.12 -0.04 -0.04 2.03 1.92 3dkwE1 MET 88 HG2 0.04 -0.20 -0.13 -0.04 2.63 2.30 3dkwE1 MET 88 HG3 0.04 0.04 -0.03 -0.04 2.56 2.58 3dkwE1 MET 88 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 3dkwE1 MET 89 H -0.34 0.17 -0.34 -0.55 8.47 7.41 3dkwE1 MET 89 HA -0.21 0.14 0.38 -0.75 4.52 4.08 3dkwE1 MET 89 HB2 -0.97 0.02 0.07 -0.04 2.15 1.23 3dkwE1 MET 89 HB3 -0.38 0.04 -0.03 -0.04 2.03 1.62 3dkwE1 MET 89 HG2 -0.16 -0.03 -0.04 -0.04 2.63 2.36 3dkwE1 MET 89 HG3 -0.37 -0.06 0.02 -0.04 2.56 2.11 3dkwE1 MET 89 HE3 -1.20 0.03 0.03 -0.04 2.10 0.92 3dkwE1 PHE 90 H -0.53 0.04 -0.19 -0.55 8.34 7.10 3dkwE1 PHE 90 HA -0.03 0.07 0.31 -0.75 4.62 4.22 3dkwE1 PHE 90 HB2 -0.04 0.03 -0.02 -0.04 3.15 3.08 3dkwE1 PHE 90 HB3 -0.03 -0.00 0.04 -0.04 3.06 3.03 3dkwE1 PHE 90 HD2 -0.05 0.02 0.02 -0.04 7.28 7.23 3dkwE1 PHE 90 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.14 3dkwE1 PHE 90 HZ -0.13 -0.02 -0.04 -0.04 7.32 7.08 3dkwE1 MET 91 H 0.03 0.08 -0.52 -0.55 8.47 7.51 3dkwE1 MET 91 HA 0.03 0.08 0.66 -0.75 4.52 4.54 3dkwE1 MET 91 HB2 -0.01 0.05 0.05 -0.04 2.15 2.21 3dkwE1 MET 91 HB3 0.00 -0.07 0.05 -0.04 2.03 1.98 3dkwE1 MET 91 HG2 0.07 -0.01 -0.12 -0.04 2.63 2.52 3dkwE1 MET 91 HG3 0.07 0.27 0.07 -0.04 2.56 2.93 3dkwE1 MET 91 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 3dkwE1 ASP 92 H -0.00 0.09 0.08 -0.55 8.40 8.02 3dkwE1 ASP 92 HA -0.04 0.24 0.54 -0.75 4.63 4.63 3dkwE1 ASP 92 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 3dkwE1 ASP 92 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.81 3dkwE1 THR 93 H -0.05 0.10 -0.73 -0.55 8.28 7.05 3dkwE1 THR 93 HA -0.05 0.09 0.55 -0.75 4.39 4.22 3dkwE1 THR 93 HB -0.03 -0.08 0.03 -0.04 4.32 4.19 3dkwE1 THR 93 HG23 -0.08 0.00 -0.02 -0.04 1.22 1.07 3dkwE1 PRO 94 HA -0.15 0.17 0.56 -0.51 4.44 4.51 3dkwE1 PRO 94 HB2 -0.07 -0.01 0.04 -0.04 2.28 2.20 3dkwE1 PRO 94 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 3dkwE1 PRO 94 HG2 -0.05 0.01 0.04 -0.04 2.03 2.00 3dkwE1 PRO 94 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 3dkwE1 PRO 94 HD2 -0.05 0.03 0.23 -0.04 3.68 3.85 3dkwE1 PRO 94 HD3 -0.05 0.24 0.31 -0.04 3.65 4.12 3dkwE1 ASN 95 H -0.10 0.13 -0.07 -0.55 8.53 7.94 3dkwE1 ASN 95 HA -0.17 0.19 0.94 -0.75 4.76 4.96 3dkwE1 ASN 95 HB2 -0.02 -0.03 -0.05 -0.04 2.88 2.74 3dkwE1 ASN 95 HB3 0.02 -0.01 -0.08 -0.04 2.79 2.68 3dkwE1 ASN 95 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3dkwE1 ASN 95 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 3dkwE1 TYR 96 H 0.09 0.43 0.10 -0.55 8.29 8.36 3dkwE1 TYR 96 HA -0.01 0.05 0.53 -0.75 4.56 4.37 3dkwE1 TYR 96 HB2 0.13 0.03 0.08 -0.04 3.06 3.25 3dkwE1 TYR 96 HB3 0.20 -0.01 0.03 -0.04 2.98 3.15 3dkwE1 TYR 96 HD2 -0.10 0.05 -0.03 -0.04 7.15 7.03 3dkwE1 TYR 96 HE2 -0.24 0.10 -0.06 -0.04 6.85 6.62 3dkwE1 VAL 97 H 0.23 0.04 0.16 -0.55 8.24 8.12 3dkwE1 VAL 97 HA 0.09 0.20 0.66 -0.75 4.13 4.33 3dkwE1 VAL 97 HB 0.08 0.01 -0.04 -0.04 2.12 2.13 3dkwE1 VAL 97 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 3dkwE1 VAL 97 HG23 0.13 -0.02 0.04 -0.04 0.95 1.07 3dkwE1 ALA 98 H 0.22 0.05 0.08 -0.55 8.40 8.21 3dkwE1 ALA 98 HA 0.01 0.20 0.88 -0.75 4.34 4.69 3dkwE1 ALA 98 HB3 0.03 0.03 -0.21 -0.04 1.41 1.22 3dkwE1 THR 99 H -0.31 0.63 0.34 -0.55 8.28 8.40 3dkwE1 THR 99 HA -0.25 0.23 0.82 -0.75 4.39 4.44 3dkwE1 THR 99 HB -0.96 0.04 0.11 -0.04 4.32 3.47 3dkwE1 THR 99 HG23 -0.14 0.01 -0.02 -0.04 1.22 1.02 3dkwE1 ALA 100 H -0.66 0.59 0.37 -0.55 8.40 8.16 3dkwE1 ALA 100 HA -0.38 0.35 1.11 -0.75 4.34 4.66 3dkwE1 ALA 100 HB3 -1.05 -0.06 0.08 -0.04 1.41 0.33 3dkwE1 GLN 101 H -0.16 0.61 0.40 -0.55 8.47 8.77 3dkwE1 GLN 101 HA -0.20 0.18 0.79 -0.75 4.36 4.37 3dkwE1 GLN 101 HB2 -0.02 0.03 -0.30 -0.04 2.15 1.82 3dkwE1 GLN 101 HB3 0.07 -0.02 -0.08 -0.04 2.02 1.94 3dkwE1 GLN 101 HG2 -0.24 0.04 -0.11 -0.04 2.40 2.05 3dkwE1 GLN 101 HG3 -0.57 0.08 -0.19 -0.04 2.39 1.67 3dkwE1 GLN 101 HE21 -0.24 0.02 -0.09 -0.04 6.97 6.62 3dkwE1 GLN 101 HE22 -0.34 -0.08 -0.09 -0.04 7.69 7.14 3dkwE1 ALA 102 H -0.20 0.51 0.31 -0.55 8.40 8.48 3dkwE1 ALA 102 HA -0.12 0.16 1.21 -0.75 4.34 4.84 3dkwE1 ALA 102 HB3 -0.11 0.05 0.06 -0.04 1.41 1.37 3dkwE1 VAL 103 H -0.09 0.33 0.28 -0.55 8.24 8.21 3dkwE1 VAL 103 HA -0.09 0.09 0.78 -0.75 4.13 4.15 3dkwE1 VAL 103 HB -0.06 0.02 0.08 -0.04 2.12 2.12 3dkwE1 VAL 103 HG13 -0.08 0.00 -0.04 -0.04 0.97 0.81 3dkwE1 VAL 103 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 3dkwE1 VAL 104 H -0.07 0.17 0.10 -0.55 8.24 7.90 3dkwE1 VAL 104 HA -0.04 0.21 0.82 -0.75 4.13 4.35 3dkwE1 VAL 104 HB -0.03 0.10 0.05 -0.04 2.12 2.21 3dkwE1 VAL 104 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 3dkwE1 VAL 104 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 3dkwE1 PRO 105 HA -0.04 0.21 0.56 -0.51 4.44 4.66 3dkwE1 PRO 105 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 3dkwE1 PRO 105 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.06 3dkwE1 PRO 105 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 3dkwE1 PRO 105 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 3dkwE1 PRO 105 HD2 -0.03 0.09 0.23 -0.04 3.68 3.94 3dkwE1 PRO 105 HD3 -0.03 0.08 0.15 -0.04 3.65 3.80 3dkwE1 SER 106 H -0.04 0.52 0.41 -0.55 8.46 8.80 3dkwE1 SER 106 HA -0.01 0.31 1.08 -0.75 4.49 5.11 3dkwE1 SER 106 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.82 3dkwE1 SER 106 HB3 -0.01 -0.08 -0.01 -0.04 3.93 3.78 3dkwE1 GLN 107 H 0.00 0.13 0.31 -0.55 8.47 8.36 3dkwE1 GLN 107 HA -0.04 0.26 1.05 -0.75 4.36 4.87 3dkwE1 GLN 107 HB2 -0.00 0.05 0.04 -0.04 2.15 2.19 3dkwE1 GLN 107 HB3 0.03 -0.13 0.19 -0.04 2.02 2.07 3dkwE1 GLN 107 HG2 -0.09 -0.01 -0.20 -0.04 2.40 2.05 3dkwE1 GLN 107 HG3 -0.11 0.05 -0.01 -0.04 2.39 2.28 3dkwE1 GLN 107 HE21 0.13 0.00 -0.05 -0.04 6.97 7.01 3dkwE1 GLN 107 HE22 -0.19 0.00 -0.08 -0.04 7.69 7.39 3dkwE1 LEU 108 H -0.07 0.61 0.33 -0.55 8.37 8.69 3dkwE1 LEU 108 HA 0.12 0.24 1.06 -0.75 4.35 5.02 3dkwE1 LEU 108 HB2 0.07 0.05 0.02 -0.04 1.64 1.74 3dkwE1 LEU 108 HB3 0.23 0.01 -0.05 -0.04 1.64 1.79 3dkwE1 LEU 108 HG 0.05 -0.07 -0.87 -0.04 1.64 0.71 3dkwE1 LEU 108 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.68 3dkwE1 LEU 108 HD23 0.29 -0.01 -0.28 -0.04 0.89 0.85 3dkwE1 PHE 109 H 0.36 0.43 0.32 -0.55 8.34 8.90 3dkwE1 PHE 109 HA -0.18 0.14 0.84 -0.75 4.62 4.67 3dkwE1 PHE 109 HB2 0.10 -0.03 0.14 -0.04 3.15 3.32 3dkwE1 PHE 109 HB3 -0.79 0.04 -0.04 -0.04 3.06 2.24 3dkwE1 PHE 109 HD2 -0.16 0.09 -0.04 -0.04 7.28 7.12 3dkwE1 PHE 109 HE2 -0.22 0.01 -0.07 -0.04 7.38 7.05 3dkwE1 PHE 109 HZ -1.04 -0.02 -0.05 -0.04 7.32 6.17 3dkwE1 ARG 110 H -0.28 0.28 0.11 -0.55 8.46 8.02 3dkwE1 ARG 110 HA -0.50 0.26 1.01 -0.75 4.34 4.36 3dkwE1 ARG 110 HB2 -0.06 0.02 -0.04 -0.04 1.90 1.79 3dkwE1 ARG 110 HB3 -0.19 0.05 0.23 -0.04 1.80 1.84 3dkwE1 ARG 110 HG2 -0.26 -0.08 -0.22 -0.04 1.67 1.06 3dkwE1 ARG 110 HG3 -0.68 0.06 -0.14 -0.04 1.67 0.87 3dkwE1 ARG 110 HD2 0.13 0.02 -0.06 -0.04 3.22 3.26 3dkwE1 ARG 110 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3dkwE1 PHE 111 H -0.49 0.35 0.07 -0.55 8.34 7.72 3dkwE1 PHE 111 HA -0.19 0.10 0.73 -0.75 4.62 4.51 3dkwE1 PHE 111 HB2 -1.53 -0.04 0.03 -0.04 3.15 1.57 3dkwE1 PHE 111 HB3 -0.16 0.03 -0.06 -0.04 3.06 2.83 3dkwE1 PHE 111 HD2 -0.23 0.03 -0.16 -0.04 7.28 6.89 3dkwE1 PHE 111 HE2 -0.15 -0.03 -0.12 -0.04 7.38 7.04 3dkwE1 PHE 111 HZ -0.72 0.00 -0.10 -0.04 7.32 6.46 3dkwE1 SER 112 H -0.01 0.18 0.15 -0.55 8.46 8.23 3dkwE1 SER 112 HA -0.04 0.15 0.52 -0.75 4.49 4.37 3dkwE1 SER 112 HB2 -0.02 0.18 0.12 -0.04 3.95 4.18 3dkwE1 SER 112 HB3 0.03 -0.07 0.13 -0.04 3.93 3.98 3dkwE1 ASN 113 H 0.03 0.86 0.51 -0.55 8.53 9.38 3dkwE1 ASN 113 HA 0.09 0.06 0.54 -0.75 4.76 4.70 3dkwE1 ASN 113 HB2 -0.02 0.11 0.04 -0.04 2.88 2.98 3dkwE1 ASN 113 HB3 -0.05 0.05 -0.04 -0.04 2.79 2.71 3dkwE1 ASN 113 HD21 -0.10 -0.06 -0.38 -0.04 7.03 6.45 3dkwE1 ASN 113 HD22 -0.13 0.18 -0.35 -0.04 7.74 7.40 3dkwE1 LYS 114 H 0.04 0.20 0.05 -0.55 8.42 8.15 3dkwE1 LYS 114 HA 0.02 0.16 0.47 -0.75 4.32 4.22 3dkwE1 LYS 114 HB2 0.03 -0.02 0.08 -0.04 1.87 1.93 3dkwE1 LYS 114 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 3dkwE1 LYS 114 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 3dkwE1 LYS 114 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 3dkwE1 LYS 114 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 3dkwE1 LYS 114 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 3dkwE1 LYS 114 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3dkwE1 LYS 114 HE3 0.06 0.05 0.04 -0.04 2.99 3.09 3dkwE1 ALA 115 H 0.07 0.07 -0.35 -0.55 8.40 7.64 3dkwE1 ALA 115 HA 0.04 0.11 0.48 -0.75 4.34 4.21 3dkwE1 ALA 115 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3dkwE1 TYR 116 H 0.20 0.30 -0.41 -0.55 8.29 7.83 3dkwE1 TYR 116 HA 0.04 0.05 0.47 -0.75 4.56 4.36 3dkwE1 TYR 116 HB2 0.14 0.12 0.05 -0.04 3.06 3.33 3dkwE1 TYR 116 HB3 0.00 0.11 0.04 -0.04 2.98 3.10 3dkwE1 TYR 116 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 3dkwE1 TYR 116 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.56 3dkwE1 LEU 117 H 0.09 0.30 -0.36 -0.55 8.37 7.85 3dkwE1 LEU 117 HA 0.02 0.09 0.49 -0.75 4.35 4.19 3dkwE1 LEU 117 HB2 0.02 0.10 0.05 -0.04 1.64 1.77 3dkwE1 LEU 117 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 3dkwE1 LEU 117 HG 0.04 0.13 0.01 -0.04 1.64 1.79 3dkwE1 LEU 117 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.82 3dkwE1 LEU 117 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 3dkwE1 ARG 118 H 0.00 0.22 -0.56 -0.55 8.46 7.57 3dkwE1 ARG 118 HA -0.01 0.08 0.40 -0.75 4.34 4.06 3dkwE1 ARG 118 HB2 -0.01 0.18 0.12 -0.04 1.90 2.14 3dkwE1 ARG 118 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 3dkwE1 ARG 118 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 3dkwE1 ARG 118 HG3 0.02 0.32 0.24 -0.04 1.67 2.21 3dkwE1 ARG 118 HD2 0.01 0.03 0.08 -0.04 3.22 3.30 3dkwE1 ARG 118 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 3dkwE1 GLN 119 H -0.09 0.29 -0.21 -0.55 8.47 7.91 3dkwE1 GLN 119 HA -0.05 0.08 0.48 -0.75 4.36 4.11 3dkwE1 GLN 119 HB2 -0.19 0.10 -0.05 -0.04 2.15 1.97 3dkwE1 GLN 119 HB3 -0.08 -0.05 0.09 -0.04 2.02 1.94 3dkwE1 GLN 119 HG2 -0.07 -0.06 -0.05 -0.04 2.40 2.19 3dkwE1 GLN 119 HG3 -0.05 -0.02 -0.06 -0.04 2.39 2.23 3dkwE1 GLN 119 HE21 0.00 0.18 -0.02 -0.04 6.97 7.10 3dkwE1 GLN 119 HE22 -0.01 -0.11 -0.09 -0.04 7.69 7.44 3dkwE1 LEU 120 H -0.07 0.26 -1.04 -0.55 8.37 6.97 3dkwE1 LEU 120 HA -0.05 0.05 0.76 -0.75 4.35 4.35 3dkwE1 LEU 120 HB2 -0.11 0.09 -0.02 -0.04 1.64 1.56 3dkwE1 LEU 120 HB3 -0.01 0.08 0.05 -0.04 1.64 1.73 3dkwE1 LEU 120 HG 0.03 0.01 0.12 -0.04 1.64 1.75 3dkwE1 LEU 120 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 3dkwE1 LEU 120 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 3dkwE1 GLN 121 H -0.02 0.30 -0.25 -0.55 8.47 7.95 3dkwE1 GLN 121 HA -0.00 0.12 0.54 -0.75 4.36 4.26 3dkwE1 GLN 121 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 3dkwE1 GLN 121 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.96 3dkwE1 GLN 121 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.34 3dkwE1 GLN 121 HG3 -0.01 0.22 0.19 -0.04 2.39 2.74 3dkwE1 GLN 121 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3dkwE1 GLN 121 HE22 -0.00 0.01 -0.10 -0.04 7.69 7.56 3dkwE1 ASP 122 H -0.02 0.11 -0.15 -0.55 8.40 7.80 3dkwE1 ASP 122 HA -0.01 0.09 0.44 -0.75 4.63 4.40 3dkwE1 ASP 122 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.58 3dkwE1 ASP 122 HB3 -0.01 0.04 0.06 -0.04 2.70 2.74 3dkwE1 ASN 123 H -0.01 0.09 -0.31 -0.55 8.53 7.75 3dkwE1 ASN 123 HA -0.01 -0.03 0.32 -0.75 4.76 4.29 3dkwE1 ASN 123 HB2 0.00 0.23 -0.28 -0.04 2.88 2.80 3dkwE1 ASN 123 HB3 -0.00 0.09 0.03 -0.04 2.79 2.87 3dkwE1 ASN 123 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.93 3dkwE1 ASN 123 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3dkwE1 THR 124 H -0.00 0.47 0.39 -0.55 8.28 8.59 3dkwE1 THR 124 HA -0.00 0.01 0.33 -0.75 4.39 3.97 3dkwE1 THR 124 HB -0.01 0.01 0.13 -0.04 4.32 4.41 3dkwE1 THR 124 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 3dkwE1 PRO 125 HA -0.01 0.13 0.47 -0.51 4.44 4.52 3dkwE1 PRO 125 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 3dkwE1 PRO 125 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 3dkwE1 PRO 125 HG2 -0.01 0.01 -0.09 -0.04 2.03 1.91 3dkwE1 PRO 125 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 3dkwE1 PRO 125 HD2 -0.01 -0.02 -0.58 -0.04 3.68 3.03 3dkwE1 PRO 125 HD3 -0.01 0.14 0.03 -0.04 3.65 3.77 3dkwE1 LEU 126 H -0.01 0.25 -0.18 -0.55 8.37 7.88 3dkwE1 LEU 126 HA -0.01 0.20 0.87 -0.75 4.35 4.66 3dkwE1 LEU 126 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.62 3dkwE1 LEU 126 HB3 -0.03 0.03 0.02 -0.04 1.64 1.61 3dkwE1 LEU 126 HG -0.02 -0.05 -0.08 -0.04 1.64 1.45 3dkwE1 LEU 126 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 3dkwE1 LEU 126 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 3dkwE1 ALA 127 H -0.01 0.63 0.17 -0.55 8.40 8.65 3dkwE1 ALA 127 HA -0.01 0.03 0.34 -0.75 4.34 3.95 3dkwE1 ALA 127 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3dkwE1 LEU 128 H -0.01 0.27 -0.47 -0.55 8.37 7.62 3dkwE1 LEU 128 HA -0.01 0.05 0.33 -0.75 4.35 3.96 3dkwE1 LEU 128 HB2 -0.01 0.08 -0.03 -0.04 1.64 1.64 3dkwE1 LEU 128 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 3dkwE1 LEU 128 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 3dkwE1 LEU 128 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3dkwE1 LEU 128 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 3dkwE1 ALA 129 H -0.01 0.38 -0.27 -0.55 8.40 7.96 3dkwE1 ALA 129 HA -0.00 0.04 0.46 -0.75 4.34 4.09 3dkwE1 ALA 129 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 3dkwE1 LEU 130 H -0.00 0.33 -0.15 -0.55 8.37 8.00 3dkwE1 LEU 130 HA 0.01 0.07 0.54 -0.75 4.35 4.22 3dkwE1 LEU 130 HB2 0.02 0.12 0.09 -0.04 1.64 1.82 3dkwE1 LEU 130 HB3 0.04 -0.03 0.05 -0.04 1.64 1.67 3dkwE1 LEU 130 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 3dkwE1 LEU 130 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3dkwE1 LEU 130 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 3dkwE1 LEU 131 H -0.01 0.38 -0.36 -0.55 8.37 7.83 3dkwE1 LEU 131 HA -0.04 0.05 0.54 -0.75 4.35 4.14 3dkwE1 LEU 131 HB2 -0.03 0.05 0.04 -0.04 1.64 1.66 3dkwE1 LEU 131 HB3 -0.02 0.10 0.09 -0.04 1.64 1.77 3dkwE1 LEU 131 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 3dkwE1 LEU 131 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.82 3dkwE1 LEU 131 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3dkwE1 ALA 132 H -0.01 0.29 -0.44 -0.55 8.40 7.69 3dkwE1 ALA 132 HA -0.00 0.11 0.72 -0.75 4.34 4.41 3dkwE1 ALA 132 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 3dkwE1 LYS 133 H 0.01 0.47 0.11 -0.55 8.42 8.45 3dkwE1 LYS 133 HA 0.02 0.04 0.49 -0.75 4.32 4.11 3dkwE1 LYS 133 HB2 0.03 0.07 0.22 -0.04 1.87 2.15 3dkwE1 LYS 133 HB3 0.04 0.14 0.20 -0.04 1.79 2.13 3dkwE1 LYS 133 HG2 0.06 0.06 0.15 -0.04 1.46 1.68 3dkwE1 LYS 133 HG3 0.09 -0.13 0.07 -0.04 1.46 1.45 3dkwE1 LYS 133 HD2 0.03 -0.13 0.18 -0.04 1.69 1.73 3dkwE1 LYS 133 HD3 0.03 0.01 0.07 -0.04 1.68 1.76 3dkwE1 LYS 133 HE2 0.05 0.11 -0.00 -0.04 2.99 3.11 3dkwE1 LYS 133 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.96 3dkwE1 LEU 134 H -0.01 0.37 -0.28 -0.55 8.37 7.90 3dkwE1 LEU 134 HA -0.16 0.03 0.46 -0.75 4.35 3.93 3dkwE1 LEU 134 HB2 -0.06 0.16 0.05 -0.04 1.64 1.74 3dkwE1 LEU 134 HB3 -0.11 -0.04 0.07 -0.04 1.64 1.52 3dkwE1 LEU 134 HG 0.06 0.00 -0.04 -0.04 1.64 1.62 3dkwE1 LEU 134 HD13 -0.00 0.07 0.00 -0.04 0.93 0.96 3dkwE1 LEU 134 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.72 3dkwE1 SER 135 H -0.03 0.26 -0.82 -0.55 8.46 7.33 3dkwE1 SER 135 HA -0.08 0.13 0.89 -0.75 4.49 4.67 3dkwE1 SER 135 HB2 -0.04 0.14 0.07 -0.04 3.95 4.08 3dkwE1 SER 135 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 3dkwE1 THR 136 H 0.01 0.60 0.18 -0.55 8.28 8.52 3dkwE1 THR 136 HA 0.21 0.05 0.53 -0.75 4.39 4.43 3dkwE1 THR 136 HB 0.04 0.04 0.13 -0.04 4.32 4.49 3dkwE1 THR 136 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 3dkwE1 ARG 137 H -0.03 0.32 -0.26 -0.55 8.46 7.94 3dkwE1 ARG 137 HA -0.00 0.08 0.48 -0.75 4.34 4.14 3dkwE1 ARG 137 HB2 -0.14 0.05 0.05 -0.04 1.90 1.82 3dkwE1 ARG 137 HB3 -0.12 -0.04 -0.06 -0.04 1.80 1.55 3dkwE1 ARG 137 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 3dkwE1 ARG 137 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 3dkwE1 ARG 137 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 3dkwE1 ARG 137 HD3 0.01 -0.00 0.05 -0.04 3.22 3.23 3dkwE1 LEU 138 H -0.09 0.26 -0.37 -0.55 8.37 7.62 3dkwE1 LEU 138 HA -0.09 0.01 0.34 -0.75 4.35 3.86 3dkwE1 LEU 138 HB2 -0.29 0.19 0.16 -0.04 1.64 1.67 3dkwE1 LEU 138 HB3 -0.19 -0.05 0.03 -0.04 1.64 1.39 3dkwE1 LEU 138 HG -0.13 0.13 0.14 -0.04 1.64 1.74 3dkwE1 LEU 138 HD13 -0.13 0.00 0.10 -0.04 0.93 0.86 3dkwE1 LEU 138 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 3dkwE1 HIS 139 H -0.17 0.31 -0.17 -0.55 8.41 7.83 3dkwE1 HIS 139 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 3dkwE1 HIS 139 HB2 -0.01 0.16 0.10 -0.04 3.26 3.47 3dkwE1 HIS 139 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 3dkwE1 HIS 139 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 3dkwE1 HIS 139 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 3dkwE1 GLN 140 H 0.06 0.36 -0.36 -0.55 8.47 7.99 3dkwE1 GLN 140 HA 0.04 0.03 0.56 -0.75 4.36 4.25 3dkwE1 GLN 140 HB2 0.03 0.18 0.17 -0.04 2.15 2.48 3dkwE1 GLN 140 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 3dkwE1 GLN 140 HG2 0.03 -0.04 0.04 -0.04 2.40 2.39 3dkwE1 GLN 140 HG3 0.05 0.04 0.05 -0.04 2.39 2.48 3dkwE1 GLN 140 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3dkwE1 GLN 140 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 3dkwE1 ARG 141 H -0.00 0.46 -0.05 -0.55 8.46 8.31 3dkwE1 ARG 141 HA 0.01 0.06 0.58 -0.75 4.34 4.23 3dkwE1 ARG 141 HB2 -0.04 0.06 0.22 -0.04 1.90 2.11 3dkwE1 ARG 141 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 3dkwE1 ARG 141 HG2 -0.02 0.17 -0.05 -0.04 1.67 1.73 3dkwE1 ARG 141 HG3 -0.05 -0.07 -0.09 -0.04 1.67 1.43 3dkwE1 ARG 141 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3dkwE1 ARG 141 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3dkwE1 ILE 142 H -0.02 0.75 0.11 -0.55 8.25 8.54 3dkwE1 ILE 142 HA -0.00 0.03 0.45 -0.75 4.18 3.90 3dkwE1 ILE 142 HB -0.00 0.09 0.08 -0.04 1.89 2.02 3dkwE1 ILE 142 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 3dkwE1 ILE 142 HG13 -0.05 0.05 0.06 -0.04 1.21 1.23 3dkwE1 ILE 142 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 3dkwE1 ILE 142 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 3dkwE1 ASP 143 H 0.02 0.43 -0.25 -0.55 8.40 8.06 3dkwE1 ASP 143 HA 0.02 0.01 0.45 -0.75 4.63 4.36 3dkwE1 ASP 143 HB2 0.04 0.11 0.17 -0.04 2.71 2.99 3dkwE1 ASP 143 HB3 0.03 0.11 0.10 -0.04 2.70 2.90 3dkwE1 GLU 144 H 0.02 0.34 -0.40 -0.55 8.60 8.02 3dkwE1 GLU 144 HA 0.02 0.04 0.50 -0.75 4.29 4.10 3dkwE1 GLU 144 HB2 0.02 0.18 0.23 -0.04 2.09 2.48 3dkwE1 GLU 144 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 3dkwE1 GLU 144 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 3dkwE1 GLU 144 HG3 0.02 0.13 0.13 -0.04 2.34 2.58 3dkwE1 ILE 145 H 0.01 0.35 -0.23 -0.55 8.25 7.83 3dkwE1 ILE 145 HA 0.02 0.08 0.59 -0.75 4.18 4.11 3dkwE1 ILE 145 HB 0.01 0.12 0.20 -0.04 1.89 2.18 3dkwE1 ILE 145 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 3dkwE1 ILE 145 HG13 0.01 0.16 0.09 -0.04 1.21 1.43 3dkwE1 ILE 145 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 3dkwE1 ILE 145 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3dkwE1 GLU 146 H 0.02 0.56 0.02 -0.55 8.60 8.65 3dkwE1 GLU 146 HA 0.02 0.00 0.43 -0.75 4.29 3.99 3dkwE1 GLU 146 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 3dkwE1 GLU 146 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 3dkwE1 GLU 146 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 3dkwE1 GLU 146 HG3 0.01 0.13 0.11 -0.04 2.34 2.55 3dkwE1 THR 147 H 0.02 0.35 -0.37 -0.55 8.28 7.74 3dkwE1 THR 147 HA 0.03 0.07 0.55 -0.75 4.39 4.29 3dkwE1 THR 147 HB 0.03 -0.03 0.01 -0.04 4.32 4.28 3dkwE1 THR 147 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 3dkwE1 LEU 148 H 0.03 0.39 -0.13 -0.55 8.37 8.10 3dkwE1 LEU 148 HA 0.03 0.06 0.52 -0.75 4.35 4.21 3dkwE1 LEU 148 HB2 0.02 0.11 0.24 -0.04 1.64 1.97 3dkwE1 LEU 148 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 3dkwE1 LEU 148 HG 0.02 0.01 0.09 -0.04 1.64 1.72 3dkwE1 LEU 148 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3dkwE1 LEU 148 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3dkwE1 SER 149 H 0.03 0.61 -0.14 -0.55 8.46 8.41 3dkwE1 SER 149 HA 0.03 0.04 0.42 -0.75 4.49 4.23 3dkwE1 SER 149 HB2 0.03 -0.08 0.04 -0.04 3.95 3.89 3dkwE1 SER 149 HB3 0.02 0.07 0.12 -0.04 3.93 4.11 3dkwE1 LEU 150 H 0.04 0.37 -0.28 -0.55 8.37 7.94 3dkwE1 LEU 150 HA 0.05 0.00 0.49 -0.75 4.35 4.13 3dkwE1 LEU 150 HB2 0.04 0.16 0.11 -0.04 1.64 1.91 3dkwE1 LEU 150 HB3 0.03 -0.03 0.04 -0.04 1.64 1.65 3dkwE1 LEU 150 HG 0.03 0.26 0.16 -0.04 1.64 2.05 3dkwE1 LEU 150 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 3dkwE1 LEU 150 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 3dkwE1 LYS 151 H 0.06 0.35 -0.26 -0.55 8.42 8.01 3dkwE1 LYS 151 HA 0.12 0.04 0.43 -0.75 4.32 4.16 3dkwE1 LYS 151 HB2 0.07 0.13 0.23 -0.04 1.87 2.25 3dkwE1 LYS 151 HB3 0.12 -0.02 0.02 -0.04 1.79 1.87 3dkwE1 LYS 151 HG2 0.09 -0.03 0.06 -0.04 1.46 1.54 3dkwE1 LYS 151 HG3 0.06 0.16 0.11 -0.04 1.46 1.75 3dkwE1 LYS 151 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 3dkwE1 LYS 151 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 3dkwE1 LYS 151 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 3dkwE1 LYS 151 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3dkwE1 ASN 152 H 0.08 0.44 -0.25 -0.55 8.53 8.25 3dkwE1 ASN 152 HA 0.11 0.08 0.59 -0.75 4.76 4.79 3dkwE1 ASN 152 HB2 0.05 0.12 0.13 -0.04 2.88 3.13 3dkwE1 ASN 152 HB3 0.04 -0.03 0.05 -0.04 2.79 2.81 3dkwE1 ASN 152 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 3dkwE1 ASN 152 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.67 3dkwE1 ALA 153 H 0.08 0.29 -0.29 -0.55 8.40 7.93 3dkwE1 ALA 153 HA 0.07 0.07 0.57 -0.75 4.34 4.29 3dkwE1 ALA 153 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3dkwE1 THR 154 H 0.08 0.53 -0.14 -0.55 8.28 8.20 3dkwE1 THR 154 HA 0.00 0.02 0.56 -0.75 4.39 4.22 3dkwE1 THR 154 HB -0.08 0.03 0.07 -0.04 4.32 4.31 3dkwE1 THR 154 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 3dkwE1 HIS 155 H 0.17 0.23 -0.36 -0.55 8.41 7.90 3dkwE1 HIS 155 HA 0.05 0.23 0.69 -0.75 4.63 4.86 3dkwE1 HIS 155 HB2 0.03 0.04 0.11 -0.04 3.26 3.41 3dkwE1 HIS 155 HB3 0.03 -0.08 0.10 -0.04 3.20 3.21 3dkwE1 HIS 155 HD2 0.03 1.00 0.25 -0.04 6.97 8.20 3dkwE1 HIS 155 HE1 0.01 -0.11 -0.06 -0.04 7.75 7.55 3dkwE1 ARG 156 H 0.11 0.18 -0.39 -0.55 8.46 7.80 3dkwE1 ARG 156 HA 0.09 0.14 0.72 -0.75 4.34 4.53 3dkwE1 ARG 156 HB2 0.07 0.15 0.11 -0.04 1.90 2.19 3dkwE1 ARG 156 HB3 0.07 0.01 0.09 -0.04 1.80 1.93 3dkwE1 ARG 156 HG2 0.04 -0.09 -0.05 -0.04 1.67 1.53 3dkwE1 ARG 156 HG3 0.05 -0.02 0.09 -0.04 1.67 1.75 3dkwE1 ARG 156 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.07 3dkwE1 ARG 156 HD3 0.02 0.13 0.05 -0.04 3.22 3.37 3dkwE1 VAL 157 H 0.08 0.28 -0.21 -0.55 8.24 7.84 3dkwE1 VAL 157 HA 0.12 0.08 0.53 -0.75 4.13 4.10 3dkwE1 VAL 157 HB 0.16 0.07 0.09 -0.04 2.12 2.40 3dkwE1 VAL 157 HG13 0.02 0.01 0.02 -0.04 0.97 0.99 3dkwE1 VAL 157 HG23 0.17 -0.02 -0.07 -0.04 0.95 0.99 3dkwE1 VAL 158 H 0.05 0.29 -0.23 -0.55 8.24 7.81 3dkwE1 VAL 158 HA 0.04 0.05 0.42 -0.75 4.13 3.88 3dkwE1 VAL 158 HB 0.04 0.08 0.06 -0.04 2.12 2.25 3dkwE1 VAL 158 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 3dkwE1 VAL 158 HG23 -0.00 0.11 0.11 -0.04 0.95 1.13 3dkwE1 ARG 159 H 0.08 0.23 -0.45 -0.55 8.46 7.77 3dkwE1 ARG 159 HA 0.04 0.05 0.37 -0.75 4.34 4.05 3dkwE1 ARG 159 HB2 0.08 0.13 0.05 -0.04 1.90 2.12 3dkwE1 ARG 159 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.77 3dkwE1 ARG 159 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 3dkwE1 ARG 159 HG3 0.07 0.08 0.09 -0.04 1.67 1.87 3dkwE1 ARG 159 HD2 0.06 -0.04 0.04 -0.04 3.22 3.25 3dkwE1 ARG 159 HD3 0.08 0.10 0.13 -0.04 3.22 3.48 3dkwE1 TYR 160 H 0.16 0.28 -0.45 -0.55 8.29 7.73 3dkwE1 TYR 160 HA -0.06 0.07 0.48 -0.75 4.56 4.30 3dkwE1 TYR 160 HB2 -0.02 0.07 0.05 -0.04 3.06 3.12 3dkwE1 TYR 160 HB3 -0.01 0.13 0.03 -0.04 2.98 3.09 3dkwE1 TYR 160 HD2 -0.07 0.05 -0.08 -0.04 7.15 7.00 3dkwE1 TYR 160 HE2 -0.31 0.00 -0.02 -0.04 6.85 6.49 3dkwE1 LEU 161 H 0.06 0.27 -0.43 -0.55 8.37 7.72 3dkwE1 LEU 161 HA -0.06 0.07 0.58 -0.75 4.35 4.18 3dkwE1 LEU 161 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 3dkwE1 LEU 161 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.52 3dkwE1 LEU 161 HG 0.12 0.05 -0.05 -0.04 1.64 1.73 3dkwE1 LEU 161 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3dkwE1 LEU 161 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 3dkwE1 LEU 162 H -0.01 0.54 -0.06 -0.55 8.37 8.29 3dkwE1 LEU 162 HA -0.01 0.06 0.38 -0.75 4.35 4.02 3dkwE1 LEU 162 HB2 -0.00 0.06 0.07 -0.04 1.64 1.73 3dkwE1 LEU 162 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 3dkwE1 LEU 162 HG 0.02 0.18 -0.02 -0.04 1.64 1.78 3dkwE1 LEU 162 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 3dkwE1 LEU 162 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3dkwE1 THR 163 H -0.11 0.29 -0.34 -0.55 8.28 7.57 3dkwE1 THR 163 HA -0.05 0.05 0.45 -0.75 4.39 4.08 3dkwE1 THR 163 HB -0.54 -0.07 0.03 -0.04 4.32 3.69 3dkwE1 THR 163 HG23 -0.13 0.09 0.07 -0.04 1.22 1.21 3dkwE1 LEU 164 H -0.24 0.27 -0.24 -0.55 8.37 7.61 3dkwE1 LEU 164 HA -0.12 0.13 0.40 -0.75 4.35 4.01 3dkwE1 LEU 164 HB2 -0.17 0.07 0.09 -0.04 1.64 1.58 3dkwE1 LEU 164 HB3 -0.11 -0.04 -0.05 -0.04 1.64 1.40 3dkwE1 LEU 164 HG -0.60 0.03 0.10 -0.04 1.64 1.13 3dkwE1 LEU 164 HD13 -0.37 -0.02 0.03 -0.04 0.93 0.53 3dkwE1 LEU 164 HD23 -0.20 -0.04 0.05 -0.04 0.89 0.65 3dkwE1 ALA 165 H -0.06 0.34 -0.36 -0.55 8.40 7.77 3dkwE1 ALA 165 HA -0.01 -0.06 0.40 -0.75 4.34 3.92 3dkwE1 ALA 165 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 3dkwE1 ALA 166 H 0.00 0.08 -1.39 -0.55 8.40 6.54 3dkwE1 ALA 166 HA 0.03 0.00 0.74 -0.75 4.34 4.36 3dkwE1 ALA 166 HB3 0.13 0.03 0.23 -0.04 1.41 1.76 3dkwE1 HIS 167 H 0.45 0.06 0.22 -0.55 8.41 8.60 3dkwE1 HIS 167 HA -0.02 -0.13 0.46 -0.75 4.63 4.18 3dkwE1 HIS 167 HB2 -0.07 -0.00 -0.02 -0.04 3.26 3.13 3dkwE1 HIS 167 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.08 3dkwE1 HIS 167 HD2 -0.03 0.04 0.18 -0.04 6.97 7.12 3dkwE1 HIS 167 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 3dkwE1 ALA 168 H 0.01 -0.07 0.15 -0.55 8.40 7.95 3dkwE1 ALA 168 HA 0.01 -0.10 0.45 -0.75 4.34 3.94 3dkwE1 ALA 168 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 3dkwE1 PRO 169 HA -0.00 0.25 0.53 -0.51 4.44 4.70 3dkwE1 PRO 169 HB2 -0.00 -0.63 0.34 -0.04 2.28 1.95 3dkwE1 PRO 169 HB3 -0.00 0.08 0.13 -0.04 2.02 2.19 3dkwE1 PRO 169 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 3dkwE1 PRO 169 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 3dkwE1 PRO 169 HD2 0.00 0.10 0.07 -0.04 3.68 3.82 3dkwE1 PRO 169 HD3 0.00 0.04 0.24 -0.04 3.65 3.88 3dkwE1 GLY 170 H -0.00 0.07 0.17 -0.55 8.43 8.12 3dkwE1 GLY 170 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 3dkwE1 GLY 170 HA3 -0.00 0.21 0.52 -0.51 4.01 4.24 3dkwE1 GLU 171 H -0.00 0.05 0.08 -0.55 8.60 8.18 3dkwE1 GLU 171 HA -0.00 -0.02 0.31 -0.75 4.29 3.83 3dkwE1 GLU 171 HB2 -0.00 0.41 0.42 -0.04 2.09 2.88 3dkwE1 GLU 171 HB3 -0.00 -0.00 0.11 -0.04 1.99 2.06 3dkwE1 GLU 171 HG2 -0.00 -0.05 -0.06 -0.04 2.34 2.18 3dkwE1 GLU 171 HG3 -0.00 -0.14 -0.59 -0.04 2.34 1.57 3dkwE1 ASN 172 H -0.00 -0.07 -0.83 -0.55 8.53 7.08 3dkwE1 ASN 172 HA -0.00 0.10 0.29 -0.75 4.76 4.39 3dkwE1 ASN 172 HB2 -0.00 0.23 0.15 -0.04 2.88 3.22 3dkwE1 ASN 172 HB3 -0.00 0.05 0.08 -0.04 2.79 2.88 3dkwE1 ASN 172 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 3dkwE1 ASN 172 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 3dkwE1 CYS 173 H -0.00 0.22 0.12 -0.55 8.50 8.28 3dkwE1 CYS 173 HA -0.00 0.04 0.31 -0.75 4.58 4.17 3dkwE1 CYS 173 HB2 0.00 0.04 0.16 -0.04 2.97 3.14 3dkwE1 CYS 173 HB3 0.01 -0.14 0.25 -0.04 2.97 3.04 3dkwE1 ARG 174 H -0.00 0.15 0.11 -0.55 8.46 8.16 3dkwE1 ARG 174 HA 0.00 0.06 0.97 -0.75 4.34 4.62 3dkwE1 ARG 174 HB2 -0.00 0.13 0.06 -0.04 1.90 2.05 3dkwE1 ARG 174 HB3 0.00 0.01 0.12 -0.04 1.80 1.89 3dkwE1 ARG 174 HG2 0.00 -0.07 -0.39 -0.04 1.67 1.17 3dkwE1 ARG 174 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 3dkwE1 ARG 174 HD2 0.01 -0.04 0.06 -0.04 3.22 3.20 3dkwE1 ARG 174 HD3 0.01 0.12 -0.11 -0.04 3.22 3.20 3dkwE1 VAL 175 H 0.00 0.20 0.14 -0.55 8.24 8.03 3dkwE1 VAL 175 HA -0.03 0.10 0.54 -0.75 4.13 3.99 3dkwE1 VAL 175 HB 0.01 -0.00 0.18 -0.04 2.12 2.26 3dkwE1 VAL 175 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 3dkwE1 VAL 175 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 3dkwE1 GLU 176 H -0.02 0.11 0.20 -0.55 8.60 8.35 3dkwE1 GLU 176 HA 0.00 0.17 0.70 -0.75 4.29 4.41 3dkwE1 GLU 176 HB2 -0.00 0.14 -0.05 -0.04 2.09 2.14 3dkwE1 GLU 176 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 3dkwE1 GLU 176 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.08 3dkwE1 GLU 176 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 3dkwE1 ILE 177 H -0.00 0.04 0.09 -0.55 8.25 7.82 3dkwE1 ILE 177 HA 0.03 0.14 0.53 -0.75 4.18 4.13 3dkwE1 ILE 177 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 3dkwE1 ILE 177 HG12 0.04 0.03 -0.00 -0.04 1.49 1.51 3dkwE1 ILE 177 HG13 0.01 -0.05 0.02 -0.04 1.21 1.15 3dkwE1 ILE 177 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.73 3dkwE1 ILE 177 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 3dkwE1 PRO 178 HA 0.03 0.10 0.34 -0.51 4.44 4.40 3dkwE1 PRO 178 HB2 0.03 -0.06 0.19 -0.04 2.28 2.40 3dkwE1 PRO 178 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 3dkwE1 PRO 178 HG2 0.02 -0.01 0.10 -0.04 2.03 2.11 3dkwE1 PRO 178 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 3dkwE1 PRO 178 HD2 0.03 0.02 0.18 -0.04 3.68 3.88 3dkwE1 PRO 178 HD3 0.02 0.32 0.34 -0.04 3.65 4.29 3dkwE1 VAL 179 H 0.04 0.30 0.32 -0.55 8.24 8.35 3dkwE1 VAL 179 HA 0.05 0.02 0.71 -0.75 4.13 4.16 3dkwE1 VAL 179 HB 0.08 0.04 0.19 -0.04 2.12 2.38 3dkwE1 VAL 179 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 3dkwE1 VAL 179 HG23 0.14 0.10 -0.02 -0.04 0.95 1.12 3dkwE1 ALA 180 H 0.02 0.06 0.20 -0.55 8.40 8.13 3dkwE1 ALA 180 HA 0.05 0.26 0.87 -0.75 4.34 4.77 3dkwE1 ALA 180 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 3dkwE1 LYS 181 H 0.05 0.22 0.18 -0.55 8.42 8.30 3dkwE1 LYS 181 HA 0.16 0.18 0.55 -0.75 4.32 4.45 3dkwE1 LYS 181 HB2 0.07 0.00 0.11 -0.04 1.87 2.01 3dkwE1 LYS 181 HB3 0.14 0.05 0.10 -0.04 1.79 2.04 3dkwE1 LYS 181 HG2 0.22 0.04 0.01 -0.04 1.46 1.69 3dkwE1 LYS 181 HG3 0.11 -0.04 0.03 -0.04 1.46 1.52 3dkwE1 LYS 181 HD2 0.08 0.01 0.02 -0.04 1.69 1.75 3dkwE1 LYS 181 HD3 0.11 0.01 0.02 -0.04 1.68 1.78 3dkwE1 LYS 181 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 3dkwE1 LYS 181 HE3 0.07 -0.01 -0.02 -0.04 2.99 3.00 3dkwE1 GLN 182 H -0.02 0.01 -0.10 -0.55 8.47 7.82 3dkwE1 GLN 182 HA -0.07 0.24 0.81 -0.75 4.36 4.57 3dkwE1 GLN 182 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.13 3dkwE1 GLN 182 HB3 -0.03 0.08 0.04 -0.04 2.02 2.06 3dkwE1 GLN 182 HG2 0.00 -0.09 -0.11 -0.04 2.40 2.16 3dkwE1 GLN 182 HG3 -0.00 0.05 -0.00 -0.04 2.39 2.40 3dkwE1 GLN 182 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 3dkwE1 GLN 182 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3dkwE1 LEU 183 H -0.06 -0.01 -0.20 -0.55 8.37 7.56 3dkwE1 LEU 183 HA -0.03 0.17 0.44 -0.75 4.35 4.17 3dkwE1 LEU 183 HB2 0.01 -0.10 0.18 -0.04 1.64 1.69 3dkwE1 LEU 183 HB3 -0.01 0.09 0.08 -0.04 1.64 1.76 3dkwE1 LEU 183 HG 0.25 -0.01 0.03 -0.04 1.64 1.86 3dkwE1 LEU 183 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 3dkwE1 LEU 183 HD23 0.12 0.07 0.00 -0.04 0.89 1.04 3dkwE1 VAL 184 H -0.27 0.24 -0.28 -0.55 8.24 7.38 3dkwE1 VAL 184 HA -0.33 0.10 0.45 -0.75 4.13 3.60 3dkwE1 VAL 184 HB -1.06 0.07 -0.03 -0.04 2.12 1.06 3dkwE1 VAL 184 HG13 -0.52 0.00 -0.09 -0.04 0.97 0.32 3dkwE1 VAL 184 HG23 -0.43 0.06 0.00 -0.04 0.95 0.55 3dkwE1 ALA 185 H -0.24 0.18 -0.48 -0.55 8.40 7.33 3dkwE1 ALA 185 HA -0.15 -0.10 0.46 -0.75 4.34 3.81 3dkwE1 ALA 185 HB3 -0.10 0.07 0.11 -0.04 1.41 1.46 3dkwE1 GLY 186 H -0.13 0.21 -0.78 -0.55 8.43 7.18 3dkwE1 GLY 186 HA2 -0.10 0.18 0.82 -0.51 4.01 4.40 3dkwE1 GLY 186 HA3 -0.15 0.03 0.25 -0.51 4.01 3.64 3dkwE1 HIS 187 H -0.10 0.20 0.14 -0.55 8.41 8.11 3dkwE1 HIS 187 HA -0.09 0.11 0.57 -0.75 4.63 4.47 3dkwE1 HIS 187 HB2 -0.51 -0.08 0.18 -0.04 3.26 2.82 3dkwE1 HIS 187 HB3 -0.42 0.03 0.00 -0.04 3.20 2.77 3dkwE1 HIS 187 HD2 -0.18 0.03 -0.11 -0.04 6.97 6.67 3dkwE1 HIS 187 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.79 3dkwE1 LEU 188 H -0.12 0.41 0.08 -0.55 8.37 8.19 3dkwE1 LEU 188 HA -0.02 0.24 0.86 -0.75 4.35 4.67 3dkwE1 LEU 188 HB2 -0.09 -0.05 -0.06 -0.04 1.64 1.39 3dkwE1 LEU 188 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 3dkwE1 LEU 188 HG -0.20 -0.14 -0.19 -0.04 1.64 1.07 3dkwE1 LEU 188 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 3dkwE1 LEU 188 HD23 0.05 0.05 -0.06 -0.04 0.89 0.88 3dkwE1 SER 189 H -0.09 0.01 -0.29 -0.55 8.46 7.54 3dkwE1 SER 189 HA -0.06 0.33 0.31 -0.75 4.49 4.31 3dkwE1 SER 189 HB2 -0.03 -0.07 0.13 -0.04 3.95 3.93 3dkwE1 SER 189 HB3 -0.04 0.03 -0.16 -0.04 3.93 3.72 3dkwE1 ILE 190 H -0.09 0.05 -0.04 -0.55 8.25 7.62 3dkwE1 ILE 190 HA 0.00 0.25 0.90 -0.75 4.18 4.57 3dkwE1 ILE 190 HB -0.01 -0.06 -0.14 -0.04 1.89 1.64 3dkwE1 ILE 190 HG12 0.02 0.13 -0.24 -0.04 1.49 1.37 3dkwE1 ILE 190 HG13 -0.04 -0.11 -0.48 -0.04 1.21 0.53 3dkwE1 ILE 190 HG23 0.08 0.01 -0.01 -0.04 0.93 0.96 3dkwE1 ILE 190 HD13 0.05 0.01 -0.14 -0.04 0.88 0.76 3dkwE1 GLN 191 H 0.03 0.15 0.11 -0.55 8.47 8.22 3dkwE1 GLN 191 HA 0.01 0.18 0.45 -0.75 4.36 4.25 3dkwE1 GLN 191 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 3dkwE1 GLN 191 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 3dkwE1 GLN 191 HG2 0.01 0.08 0.06 -0.04 2.40 2.51 3dkwE1 GLN 191 HG3 0.02 0.05 0.10 -0.04 2.39 2.53 3dkwE1 GLN 191 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3dkwE1 GLN 191 HE22 0.01 0.05 0.02 -0.04 7.69 7.74 3dkwE1 PRO 192 HA 0.09 0.13 0.46 -0.51 4.44 4.61 3dkwE1 PRO 192 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 3dkwE1 PRO 192 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 3dkwE1 PRO 192 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 3dkwE1 PRO 192 HG3 -0.00 0.10 0.14 -0.04 2.03 2.23 3dkwE1 PRO 192 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3dkwE1 PRO 192 HD3 0.00 0.24 0.27 -0.04 3.65 4.13 3dkwE1 GLU 193 H 0.05 0.12 -0.18 -0.55 8.60 8.05 3dkwE1 GLU 193 HA 0.06 0.13 0.48 -0.75 4.29 4.21 3dkwE1 GLU 193 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3dkwE1 GLU 193 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 3dkwE1 GLU 193 HG2 0.03 0.04 0.01 -0.04 2.34 2.38 3dkwE1 GLU 193 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 3dkwE1 THR 194 H 0.07 0.08 -0.28 -0.55 8.28 7.60 3dkwE1 THR 194 HA 0.04 0.14 0.52 -0.75 4.39 4.33 3dkwE1 THR 194 HB 0.05 0.05 -0.00 -0.04 4.32 4.37 3dkwE1 THR 194 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 3dkwE1 PHE 195 H 0.19 0.46 -0.15 -0.55 8.34 8.29 3dkwE1 PHE 195 HA -0.02 0.09 0.35 -0.75 4.62 4.29 3dkwE1 PHE 195 HB2 -0.02 -0.00 -0.05 -0.04 3.15 3.04 3dkwE1 PHE 195 HB3 -0.02 0.07 0.07 -0.04 3.06 3.15 3dkwE1 PHE 195 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.20 3dkwE1 PHE 195 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.24 3dkwE1 PHE 195 HZ -0.05 0.03 -0.09 -0.04 7.32 7.18 3dkwE1 SER 196 H 0.08 0.34 -0.16 -0.55 8.46 8.18 3dkwE1 SER 196 HA -0.49 0.02 0.33 -0.75 4.49 3.61 3dkwE1 SER 196 HB2 0.08 -0.01 0.01 -0.04 3.95 3.99 3dkwE1 SER 196 HB3 0.08 0.04 0.13 -0.04 3.93 4.14 3dkwE1 ARG 197 H -0.01 0.28 -0.26 -0.55 8.46 7.92 3dkwE1 ARG 197 HA 0.13 0.02 0.33 -0.75 4.34 4.06 3dkwE1 ARG 197 HB2 0.00 0.12 0.06 -0.04 1.90 2.04 3dkwE1 ARG 197 HB3 0.02 -0.01 0.04 -0.04 1.80 1.80 3dkwE1 ARG 197 HG2 0.04 -0.05 0.06 -0.04 1.67 1.67 3dkwE1 ARG 197 HG3 0.04 0.17 0.14 -0.04 1.67 1.97 3dkwE1 ARG 197 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 3dkwE1 ARG 197 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3dkwE1 ILE 198 H -0.15 0.34 -0.45 -0.55 8.25 7.44 3dkwE1 ILE 198 HA -0.08 0.05 0.46 -0.75 4.18 3.86 3dkwE1 ILE 198 HB -0.18 0.15 0.11 -0.04 1.89 1.93 3dkwE1 ILE 198 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.39 3dkwE1 ILE 198 HG13 -0.04 0.07 0.05 -0.04 1.21 1.26 3dkwE1 ILE 198 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3dkwE1 ILE 198 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 3dkwE1 MET 199 H -0.44 0.41 -0.07 -0.55 8.47 7.83 3dkwE1 MET 199 HA -0.25 0.04 0.40 -0.75 4.52 3.95 3dkwE1 MET 199 HB2 -0.65 0.10 0.11 -0.04 2.15 1.67 3dkwE1 MET 199 HB3 -0.35 -0.04 -0.01 -0.04 2.03 1.58 3dkwE1 MET 199 HG2 -1.08 0.25 0.05 -0.04 2.63 1.81 3dkwE1 MET 199 HG3 -0.88 -0.07 -0.05 -0.04 2.56 1.52 3dkwE1 MET 199 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.91 3dkwE1 HIS 200 H -0.30 0.41 -0.20 -0.55 8.41 7.78 3dkwE1 HIS 200 HA -0.08 0.06 0.44 -0.75 4.63 4.30 3dkwE1 HIS 200 HB2 -0.07 0.11 0.07 -0.04 3.26 3.33 3dkwE1 HIS 200 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.13 3dkwE1 HIS 200 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.88 3dkwE1 HIS 200 HE1 -0.04 -0.07 -0.07 -0.04 7.75 7.53 3dkwE1 ARG 201 H -0.04 0.33 -0.25 -0.55 8.46 7.95 3dkwE1 ARG 201 HA -0.02 0.07 0.57 -0.75 4.34 4.20 3dkwE1 ARG 201 HB2 -0.05 0.10 0.19 -0.04 1.90 2.09 3dkwE1 ARG 201 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 3dkwE1 ARG 201 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 3dkwE1 ARG 201 HG3 0.00 0.11 0.08 -0.04 1.67 1.82 3dkwE1 ARG 201 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 3dkwE1 ARG 201 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3dkwE1 LEU 202 H -0.12 0.59 0.00 -0.55 8.37 8.30 3dkwE1 LEU 202 HA -0.21 0.07 0.45 -0.75 4.35 3.91 3dkwE1 LEU 202 HB2 -0.16 0.12 0.14 -0.04 1.64 1.71 3dkwE1 LEU 202 HB3 -0.15 0.01 0.03 -0.04 1.64 1.50 3dkwE1 LEU 202 HG -0.21 -0.08 0.02 -0.04 1.64 1.33 3dkwE1 LEU 202 HD13 -0.37 0.01 0.02 -0.04 0.93 0.55 3dkwE1 LEU 202 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 3dkwE1 GLY 203 H -0.10 0.38 -0.34 -0.55 8.43 7.82 3dkwE1 GLY 203 HA2 -0.12 0.04 0.62 -0.51 4.01 4.04 3dkwE1 GLY 203 HA3 -0.08 0.09 0.37 -0.51 4.01 3.87 3dkwE1 ASP 204 H -0.06 0.34 -0.22 -0.55 8.40 7.92 3dkwE1 ASP 204 HA -0.05 0.07 0.59 -0.75 4.63 4.48 3dkwE1 ASP 204 HB2 -0.03 0.11 0.18 -0.04 2.71 2.92 3dkwE1 ASP 204 HB3 -0.03 -0.06 0.17 -0.04 2.70 2.75 3dkwE1 GLU 205 H -0.11 0.21 -0.61 -0.55 8.60 7.55 3dkwE1 GLU 205 HA -0.06 0.11 0.48 -0.75 4.29 4.06 3dkwE1 GLU 205 HB2 -0.13 0.10 0.07 -0.04 2.09 2.09 3dkwE1 GLU 205 HB3 -0.20 0.06 0.02 -0.04 1.99 1.83 3dkwE1 GLU 205 HG2 -0.09 -0.02 0.13 -0.04 2.34 2.31 3dkwE1 GLU 205 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.30 3dkwE1 GLY 206 H -0.10 0.23 -0.71 -0.55 8.43 7.30 3dkwE1 GLY 206 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 3dkwE1 GLY 206 HA3 -0.07 0.04 0.20 -0.51 4.01 3.67 3dkwE1 ILE 207 H -0.16 0.16 -0.01 -0.55 8.25 7.69 3dkwE1 ILE 207 HA -0.09 0.10 1.08 -0.75 4.18 4.51 3dkwE1 ILE 207 HB -0.15 0.12 0.11 -0.04 1.89 1.94 3dkwE1 ILE 207 HG12 -0.11 -0.10 -0.10 -0.04 1.49 1.14 3dkwE1 ILE 207 HG13 -0.14 0.12 -0.66 -0.04 1.21 0.49 3dkwE1 ILE 207 HG23 -0.08 -0.01 -0.03 -0.04 0.93 0.78 3dkwE1 ILE 207 HD13 -0.33 0.01 -0.05 -0.04 0.88 0.48 3dkwE1 ILE 208 H -0.16 0.26 0.23 -0.55 8.25 8.03 3dkwE1 ILE 208 HA -0.08 0.17 1.10 -0.75 4.18 4.62 3dkwE1 ILE 208 HB -0.08 -0.03 -0.05 -0.04 1.89 1.70 3dkwE1 ILE 208 HG12 -0.04 0.06 -0.19 -0.04 1.49 1.27 3dkwE1 ILE 208 HG13 -0.09 -0.13 -0.33 -0.04 1.21 0.62 3dkwE1 ILE 208 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 3dkwE1 ILE 208 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 3dkwE1 HIS 209 H 0.08 0.92 0.35 -0.55 8.41 9.21 3dkwE1 HIS 209 HA -0.02 0.11 0.77 -0.75 4.63 4.74 3dkwE1 HIS 209 HB2 -0.01 0.01 0.22 -0.04 3.26 3.45 3dkwE1 HIS 209 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.13 3dkwE1 HIS 209 HD2 -0.01 0.13 -0.19 -0.04 6.97 6.85 3dkwE1 HIS 209 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 3dkwE1 LEU 210 H 0.02 0.27 0.20 -0.55 8.37 8.31 3dkwE1 LEU 210 HA 0.03 0.19 0.95 -0.75 4.35 4.76 3dkwE1 LEU 210 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 3dkwE1 LEU 210 HB3 -0.02 -0.06 -0.09 -0.04 1.64 1.43 3dkwE1 LEU 210 HG -0.05 0.04 -0.32 -0.04 1.64 1.28 3dkwE1 LEU 210 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 3dkwE1 LEU 210 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 3dkwE1 ASP 211 H 0.03 0.05 0.13 -0.55 8.40 8.06 3dkwE1 ASP 211 HA 0.04 0.20 0.84 -0.75 4.63 4.95 3dkwE1 ASP 211 HB2 0.03 -0.00 0.03 -0.04 2.71 2.72 3dkwE1 ASP 211 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 3dkwE1 GLY 212 H 0.03 0.10 0.03 -0.55 8.43 8.04 3dkwE1 GLY 212 HA2 0.04 0.01 0.37 -0.51 4.01 3.91 3dkwE1 GLY 212 HA3 0.03 0.14 0.52 -0.51 4.01 4.20 3dkwE1 ARG 213 H 0.04 0.16 0.05 -0.55 8.46 8.15 3dkwE1 ARG 213 HA 0.04 0.26 0.43 -0.75 4.34 4.31 3dkwE1 ARG 213 HB2 0.02 0.32 0.50 -0.04 1.90 2.70 3dkwE1 ARG 213 HB3 0.03 -0.02 0.02 -0.04 1.80 1.78 3dkwE1 ARG 213 HG2 0.03 -0.05 -0.09 -0.04 1.67 1.51 3dkwE1 ARG 213 HG3 0.03 -0.11 -0.46 -0.04 1.67 1.09 3dkwE1 ARG 213 HD2 0.02 0.07 -0.05 -0.04 3.22 3.23 3dkwE1 ARG 213 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 3dkwE1 GLU 214 H 0.02 0.40 -0.45 -0.55 8.60 8.03 3dkwE1 GLU 214 HA 0.02 0.11 0.51 -0.75 4.29 4.17 3dkwE1 GLU 214 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3dkwE1 GLU 214 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 3dkwE1 GLU 214 HG2 0.01 0.02 -0.32 -0.04 2.34 2.01 3dkwE1 GLU 214 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 3dkwE1 ILE 215 H 0.02 0.25 0.27 -0.55 8.25 8.24 3dkwE1 ILE 215 HA 0.04 0.28 1.03 -0.75 4.18 4.77 3dkwE1 ILE 215 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 3dkwE1 ILE 215 HG12 0.04 -0.05 -0.17 -0.04 1.49 1.26 3dkwE1 ILE 215 HG13 0.04 0.13 -0.40 -0.04 1.21 0.93 3dkwE1 ILE 215 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 3dkwE1 ILE 215 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.89 3dkwE1 SER 216 H 0.06 0.40 0.22 -0.55 8.46 8.59 3dkwE1 SER 216 HA 0.03 0.12 0.79 -0.75 4.49 4.69 3dkwE1 SER 216 HB2 0.03 0.10 0.04 -0.04 3.95 4.07 3dkwE1 SER 216 HB3 0.01 0.04 -0.12 -0.04 3.93 3.83 3dkwE1 ILE 217 H 0.04 0.33 0.22 -0.55 8.25 8.29 3dkwE1 ILE 217 HA 0.03 0.05 0.97 -0.75 4.18 4.47 3dkwE1 ILE 217 HB 0.00 -0.08 0.00 -0.04 1.89 1.78 3dkwE1 ILE 217 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.20 3dkwE1 ILE 217 HG13 -0.02 0.04 -0.01 -0.04 1.21 1.17 3dkwE1 ILE 217 HG23 0.01 0.08 0.00 -0.04 0.93 0.98 3dkwE1 ILE 217 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 3dkwE1 LEU 218 H -0.00 0.65 0.32 -0.55 8.37 8.79 3dkwE1 LEU 218 HA 0.06 0.19 0.97 -0.75 4.35 4.81 3dkwE1 LEU 218 HB2 -0.02 0.11 0.11 -0.04 1.64 1.81 3dkwE1 LEU 218 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 3dkwE1 LEU 218 HG 0.39 -0.01 -0.19 -0.04 1.64 1.79 3dkwE1 LEU 218 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3dkwE1 LEU 218 HD23 0.11 0.00 -0.02 -0.04 0.89 0.95 3dkwE1 ASP 219 H -0.02 0.25 0.29 -0.55 8.40 8.39 3dkwE1 ASP 219 HA 0.01 0.16 0.93 -0.75 4.63 4.97 3dkwE1 ASP 219 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 3dkwE1 ASP 219 HB3 -0.01 0.13 0.26 -0.04 2.70 3.03 3dkwE1 ARG 220 H 0.01 0.17 0.23 -0.55 8.46 8.32 3dkwE1 ARG 220 HA 0.01 0.21 0.89 -0.75 4.34 4.69 3dkwE1 ARG 220 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 3dkwE1 ARG 220 HB3 0.01 0.01 0.07 -0.04 1.80 1.86 3dkwE1 ARG 220 HG2 0.00 0.01 -0.13 -0.04 1.67 1.52 3dkwE1 ARG 220 HG3 0.01 0.05 -0.32 -0.04 1.67 1.37 3dkwE1 ARG 220 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 3dkwE1 ARG 220 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 3dkwE1 GLU 221 H 0.02 0.06 0.12 -0.55 8.60 8.25 3dkwE1 GLU 221 HA 0.02 0.15 0.51 -0.75 4.29 4.22 3dkwE1 GLU 221 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 3dkwE1 GLU 221 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 3dkwE1 GLU 221 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 3dkwE1 GLU 221 HG3 0.01 -0.08 0.11 -0.04 2.34 2.35 3dkwE1 ARG 222 H 0.04 0.11 -0.12 -0.55 8.46 7.93 3dkwE1 ARG 222 HA 0.11 0.13 0.50 -0.75 4.34 4.31 3dkwE1 ARG 222 HB2 0.05 0.05 0.01 -0.04 1.90 1.96 3dkwE1 ARG 222 HB3 0.20 0.07 -0.01 -0.04 1.80 2.02 3dkwE1 ARG 222 HG2 0.08 0.01 -0.00 -0.04 1.67 1.72 3dkwE1 ARG 222 HG3 0.05 -0.09 0.02 -0.04 1.67 1.60 3dkwE1 ARG 222 HD2 0.02 0.10 0.02 -0.04 3.22 3.33 3dkwE1 ARG 222 HD3 0.09 0.04 0.00 -0.04 3.22 3.31 3dkwE1 LEU 223 H 0.05 0.04 -0.46 -0.55 8.37 7.46 3dkwE1 LEU 223 HA 0.10 0.11 0.34 -0.75 4.35 4.14 3dkwE1 LEU 223 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 3dkwE1 LEU 223 HB3 0.03 0.12 -0.00 -0.04 1.64 1.75 3dkwE1 LEU 223 HG 0.03 0.01 -0.07 -0.04 1.64 1.56 3dkwE1 LEU 223 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 3dkwE1 LEU 223 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 3dkwE1 GLU 224 H 0.06 0.34 -0.40 -0.55 8.60 8.05 3dkwE1 GLU 224 HA 0.05 0.05 0.40 -0.75 4.29 4.03 3dkwE1 GLU 224 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 3dkwE1 GLU 224 HB3 0.03 0.10 0.04 -0.04 1.99 2.13 3dkwE1 GLU 224 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 3dkwE1 GLU 224 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3dkwE1 CYS 225 H 0.08 0.22 -0.45 -0.55 8.50 7.80 3dkwE1 CYS 225 HA -0.01 0.09 0.65 -0.75 4.58 4.55 3dkwE1 CYS 225 HB2 0.02 0.11 0.10 -0.04 2.97 3.16 3dkwE1 CYS 225 HB3 -0.08 -0.04 0.10 -0.04 2.97 2.91 3dkwE1 PHE 226 H 0.20 0.25 -0.40 -0.55 8.34 7.84 3dkwE1 PHE 226 HA -0.03 0.12 0.72 -0.75 4.62 4.68 3dkwE1 PHE 226 HB2 -0.03 0.02 0.10 -0.04 3.15 3.20 3dkwE1 PHE 226 HB3 -0.05 -0.02 0.18 -0.04 3.06 3.12 3dkwE1 PHE 226 HD2 -0.04 0.09 -0.02 -0.04 7.28 7.27 3dkwE1 PHE 226 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 3dkwE1 PHE 226 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 3dkwE1 GLU 227 H 0.05 0.13 -0.78 -0.55 8.60 7.46 3dkwE1 GLU 227 HA 0.07 0.10 0.43 -0.75 4.29 4.13 3dkwE1 GLU 227 HB2 0.06 0.10 0.02 -0.04 2.09 2.23 3dkwE1 GLU 227 HB3 0.08 -0.06 0.04 -0.04 1.99 2.01 3dkwE1 GLU 227 HG2 0.06 -0.05 -0.04 -0.04 2.34 2.26 3dkwE1 GLU 227 HG3 0.06 0.09 0.06 -0.04 2.34 2.51