============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 11 0.900 46.162 -2.771 29.662 -99.200 -91.000 PHE 19 1.000 46.602 -9.380 43.766 -99.200 -91.000 TRP 24 1.040 38.826 -9.786 34.500 -99.200 -91.000 TRP6 24 1.020 37.284 -8.318 33.515 -99.200 -91.000 HIS 29 0.900 28.123 -14.872 32.325 -99.200 -91.000 TRP 33 1.040 30.899 -6.814 34.758 -99.200 -91.000 TRP6 33 1.020 32.510 -6.788 36.482 -99.200 -91.000 TYR 48 0.840 23.198 13.505 46.861 -99.200 -91.000 TRP 50 1.040 17.027 8.737 49.460 -99.200 -91.000 TRP6 50 1.020 15.225 7.255 49.528 -99.200 -91.000 TRP 52 1.040 8.251 10.973 51.380 -99.200 -91.000 TRP6 52 1.020 9.257 9.690 49.675 -99.200 -91.000 TRP 53 1.040 10.217 7.808 55.697 -99.200 -91.000 TRP6 53 1.020 10.896 7.409 53.480 -99.200 -91.000 HIS 63 0.900 35.863 12.323 51.531 -99.200 -91.000 HIS 74 0.900 37.887 0.944 40.732 -99.200 -91.000 PHE 75 1.000 31.472 -2.748 41.429 -99.200 -91.000 PHE 97 1.000 13.894 3.139 31.546 -99.200 -91.000 PHE 98 1.000 17.245 6.144 30.043 -99.200 -91.000 PHE 112 1.000 18.068 15.525 34.390 -99.200 -91.000 PHE 113 1.000 25.925 17.560 35.548 -99.200 -91.000 PHE 125 1.000 25.337 9.360 40.485 -99.200 -91.000 TYR 135 0.840 22.456 -6.019 30.026 -99.200 -91.000 PHE 137 1.000 27.903 -2.716 31.753 -99.200 -91.000 PHE 153 1.000 36.549 12.443 42.726 -99.200 -91.000 TYR 158 0.840 40.243 8.429 44.938 -99.200 -91.000 TYR 159 0.840 40.580 3.656 37.707 -99.200 -91.000 TYR 163 0.840 47.002 0.385 38.207 -99.200 -91.000 HIS 178 0.900 40.956 12.984 47.343 -99.200 -91.000 TYR 195 0.840 46.416 9.257 28.032 -99.200 -91.000 TRP 199 1.040 46.693 8.921 33.586 -99.200 -91.000 TRP6 199 1.020 45.526 7.035 32.878 -99.200 -91.000 PHE 207 1.000 54.784 2.846 42.735 -99.200 -91.000 PHE 210 1.000 50.083 5.191 50.389 -99.200 -91.000 HIS 219 0.900 60.097 -6.113 36.081 -99.200 -91.000 TYR 221 0.840 56.903 3.953 37.879 -99.200 -91.000 TRP 223 1.040 47.969 -3.606 33.372 -99.200 -91.000 TRP6 223 1.020 48.005 -5.779 32.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ogkA1 VAL 10 HA -0.05 -0.00 0.20 -0.75 4.13 3.53 1ogkA1 VAL 10 HB -0.04 -0.04 0.05 -0.04 2.12 2.06 1ogkA1 VAL 10 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1ogkA1 VAL 10 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.86 1ogkA1 PRO 11 HA -0.06 0.04 0.29 -0.51 4.44 4.20 1ogkA1 PRO 11 HB2 -0.17 -0.18 0.11 -0.04 2.28 2.00 1ogkA1 PRO 11 HB3 -0.08 0.02 0.17 -0.04 2.02 2.09 1ogkA1 PRO 11 HG2 -0.10 -0.04 0.27 -0.04 2.03 2.11 1ogkA1 PRO 11 HG3 -0.06 0.06 0.18 -0.04 2.03 2.17 1ogkA1 PRO 11 HD2 -0.13 0.13 0.22 -0.04 3.68 3.85 1ogkA1 PRO 11 HD3 -0.06 0.17 0.23 -0.04 3.65 3.95 1ogkA1 ALA 12 H -0.05 0.16 0.21 -0.55 8.40 8.17 1ogkA1 ALA 12 HA -0.04 0.10 0.43 -0.75 4.34 4.08 1ogkA1 ALA 12 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1ogkA1 ARG 13 H -0.06 0.07 -0.08 -0.55 8.46 7.84 1ogkA1 ARG 13 HA -0.04 0.12 0.38 -0.75 4.34 4.04 1ogkA1 ARG 13 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.93 1ogkA1 ARG 13 HB3 -0.10 -0.07 0.07 -0.04 1.80 1.66 1ogkA1 ARG 13 HG2 0.06 0.06 -0.01 -0.04 1.67 1.74 1ogkA1 ARG 13 HG3 -0.01 0.10 0.10 -0.04 1.67 1.82 1ogkA1 ARG 13 HD2 0.13 -0.10 0.04 -0.04 3.22 3.26 1ogkA1 ARG 13 HD3 0.01 0.16 0.06 -0.04 3.22 3.41 1ogkA1 VAL 14 H -0.27 0.09 -0.35 -0.55 8.24 7.16 1ogkA1 VAL 14 HA -0.56 0.02 0.34 -0.75 4.13 3.18 1ogkA1 VAL 14 HB -0.22 0.26 0.07 -0.04 2.12 2.20 1ogkA1 VAL 14 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1ogkA1 VAL 14 HG23 -1.01 -0.00 0.01 -0.04 0.95 -0.10 1ogkA1 LEU 15 H -0.08 0.42 -0.07 -0.55 8.37 8.09 1ogkA1 LEU 15 HA -0.02 -0.05 0.41 -0.75 4.35 3.94 1ogkA1 LEU 15 HB2 -0.04 0.07 0.20 -0.04 1.64 1.83 1ogkA1 LEU 15 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 1ogkA1 LEU 15 HG -0.02 -0.07 0.02 -0.04 1.64 1.52 1ogkA1 LEU 15 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.76 1ogkA1 LEU 15 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1ogkA1 ASN 16 H -0.02 0.64 -0.13 -0.55 8.53 8.46 1ogkA1 ASN 16 HA 0.03 -0.03 0.38 -0.75 4.76 4.38 1ogkA1 ASN 16 HB2 -0.02 0.16 0.18 -0.04 2.88 3.16 1ogkA1 ASN 16 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.77 1ogkA1 ASN 16 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1ogkA1 ASN 16 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.69 1ogkA1 SER 17 H 0.02 0.55 0.05 -0.55 8.46 8.54 1ogkA1 SER 17 HA 0.09 0.09 0.43 -0.75 4.49 4.35 1ogkA1 SER 17 HB2 0.08 0.03 0.16 -0.04 3.95 4.18 1ogkA1 SER 17 HB3 0.08 -0.09 0.04 -0.04 3.93 3.91 1ogkA1 LEU 18 H 0.21 0.67 -0.18 -0.55 8.37 8.52 1ogkA1 LEU 18 HA 0.21 -0.06 0.38 -0.75 4.35 4.13 1ogkA1 LEU 18 HB2 0.06 0.20 0.18 -0.04 1.64 2.04 1ogkA1 LEU 18 HB3 -0.10 -0.02 0.04 -0.04 1.64 1.53 1ogkA1 LEU 18 HG -0.47 -0.04 -0.03 -0.04 1.64 1.06 1ogkA1 LEU 18 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 1ogkA1 LEU 18 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1ogkA1 ALA 19 H 0.07 0.57 -0.05 -0.55 8.40 8.44 1ogkA1 ALA 19 HA 0.06 -0.08 0.34 -0.75 4.34 3.91 1ogkA1 ALA 19 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 1ogkA1 HIS 20 H 0.24 0.52 -0.20 -0.55 8.41 8.41 1ogkA1 HIS 20 HA 0.19 -0.04 0.36 -0.75 4.63 4.39 1ogkA1 HIS 20 HB2 0.02 0.05 0.10 -0.04 3.26 3.39 1ogkA1 HIS 20 HB3 0.07 0.11 0.13 -0.04 3.20 3.47 1ogkA1 HIS 20 HD2 -0.47 0.04 -0.25 -0.04 6.97 6.25 1ogkA1 HIS 20 HE1 -0.61 -0.03 -0.04 -0.04 7.75 7.04 1ogkA1 LEU 21 H 0.28 0.51 -0.11 -0.55 8.37 8.50 1ogkA1 LEU 21 HA 0.35 -0.04 0.34 -0.75 4.35 4.25 1ogkA1 LEU 21 HB2 0.23 0.13 0.16 -0.04 1.64 2.12 1ogkA1 LEU 21 HB3 -0.32 -0.07 0.02 -0.04 1.64 1.23 1ogkA1 LEU 21 HG 0.26 0.22 0.04 -0.04 1.64 2.12 1ogkA1 LEU 21 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1ogkA1 LEU 21 HD23 -0.27 -0.02 -0.07 -0.04 0.89 0.48 1ogkA1 GLN 22 H 0.24 0.55 -0.01 -0.55 8.47 8.71 1ogkA1 GLN 22 HA 0.17 -0.04 0.45 -0.75 4.36 4.18 1ogkA1 GLN 22 HB2 0.13 0.01 0.08 -0.04 2.15 2.34 1ogkA1 GLN 22 HB3 0.04 0.14 0.03 -0.04 2.02 2.19 1ogkA1 GLN 22 HG2 -0.10 -0.01 -0.04 -0.04 2.40 2.21 1ogkA1 GLN 22 HG3 -0.21 -0.05 -0.14 -0.04 2.39 1.96 1ogkA1 GLN 22 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1ogkA1 GLN 22 HE22 -0.14 -0.02 -0.01 -0.04 7.69 7.48 1ogkA1 ASP 23 H 0.21 0.71 -0.20 -0.55 8.40 8.57 1ogkA1 ASP 23 HA 0.21 -0.06 0.45 -0.75 4.63 4.48 1ogkA1 ASP 23 HB2 0.39 0.05 0.10 -0.04 2.71 3.20 1ogkA1 ASP 23 HB3 0.42 0.24 0.16 -0.04 2.70 3.48 1ogkA1 GLY 24 H 0.34 0.58 -0.01 -0.55 8.43 8.79 1ogkA1 GLY 24 HA2 -0.70 -0.02 0.51 -0.51 4.01 3.29 1ogkA1 GLY 24 HA3 -0.56 0.03 0.33 -0.51 4.01 3.30 1ogkA1 LEU 25 H 0.03 0.60 -0.02 -0.55 8.37 8.43 1ogkA1 LEU 25 HA -0.15 -0.01 0.17 -0.75 4.35 3.61 1ogkA1 LEU 25 HB2 -0.05 0.13 0.21 -0.04 1.64 1.88 1ogkA1 LEU 25 HB3 -0.15 -0.05 0.00 -0.04 1.64 1.40 1ogkA1 LEU 25 HG -0.15 -0.04 -0.01 -0.04 1.64 1.39 1ogkA1 LEU 25 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.58 1ogkA1 LEU 25 HD23 0.23 0.00 -0.10 -0.04 0.89 0.98 1ogkA1 ASN 26 H -0.20 0.55 -0.27 -0.55 8.53 8.06 1ogkA1 ASN 26 HA -0.26 -0.03 0.25 -0.75 4.76 3.96 1ogkA1 ASN 26 HB2 -1.11 0.09 0.17 -0.04 2.88 1.99 1ogkA1 ASN 26 HB3 -1.68 -0.10 0.05 -0.04 2.79 1.02 1ogkA1 ASN 26 HD21 -0.84 -0.05 -0.04 -0.04 7.03 6.06 1ogkA1 ASN 26 HD22 -2.60 -0.02 -0.04 -0.04 7.74 5.04 1ogkA1 ILE 27 H -0.03 0.61 -0.15 -0.55 8.25 8.13 1ogkA1 ILE 27 HA 0.27 -0.02 0.25 -0.75 4.18 3.92 1ogkA1 ILE 27 HB -0.03 0.26 0.29 -0.04 1.89 2.36 1ogkA1 ILE 27 HG12 0.16 -0.05 0.10 -0.04 1.49 1.65 1ogkA1 ILE 27 HG13 0.43 -0.06 0.10 -0.04 1.21 1.63 1ogkA1 ILE 27 HG23 -0.08 -0.03 -0.16 -0.04 0.93 0.62 1ogkA1 ILE 27 HD13 0.23 0.00 -0.08 -0.04 0.88 1.00 1ogkA1 PHE 28 H 0.05 0.44 -0.29 -0.55 8.34 7.98 1ogkA1 PHE 28 HA -0.08 -0.01 0.38 -0.75 4.62 4.15 1ogkA1 PHE 28 HB2 -0.17 -0.04 0.06 -0.04 3.15 2.96 1ogkA1 PHE 28 HB3 -0.14 0.13 0.08 -0.04 3.06 3.09 1ogkA1 PHE 28 HD2 -0.10 -0.02 -0.07 -0.04 7.28 7.05 1ogkA1 PHE 28 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.22 1ogkA1 PHE 28 HZ -0.06 0.03 0.02 -0.04 7.32 7.27 1ogkA1 MET 29 H 0.02 0.30 -0.23 -0.55 8.47 8.01 1ogkA1 MET 29 HA -0.16 0.06 0.45 -0.75 4.52 4.12 1ogkA1 MET 29 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 1ogkA1 MET 29 HB3 -0.01 -0.08 0.01 -0.04 2.03 1.91 1ogkA1 MET 29 HG2 0.06 -0.01 -0.02 -0.04 2.63 2.62 1ogkA1 MET 29 HG3 0.08 0.11 0.02 -0.04 2.56 2.73 1ogkA1 MET 29 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.95 1ogkA1 ASP 30 H 0.03 0.57 -0.12 -0.55 8.40 8.33 1ogkA1 ASP 30 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1ogkA1 ASP 30 HB2 0.04 0.12 0.08 -0.04 2.71 2.91 1ogkA1 ASP 30 HB3 0.13 -0.04 0.04 -0.04 2.70 2.79 1ogkA1 PRO 31 HA 0.20 0.09 0.61 -0.51 4.44 4.83 1ogkA1 PRO 31 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.26 1ogkA1 PRO 31 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 1ogkA1 PRO 31 HG2 0.04 -0.09 0.04 -0.04 2.03 1.97 1ogkA1 PRO 31 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1ogkA1 PRO 31 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1ogkA1 PRO 31 HD3 -0.03 0.31 0.09 -0.04 3.65 3.98 1ogkA1 ASP 32 H 0.10 0.13 -0.30 -0.55 8.40 7.78 1ogkA1 ASP 32 HA 0.03 0.25 0.92 -0.75 4.63 5.07 1ogkA1 ASP 32 HB2 0.04 -0.05 0.17 -0.04 2.71 2.83 1ogkA1 ASP 32 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 1ogkA1 TRP 33 H 0.42 0.46 -0.36 -0.55 7.97 7.94 1ogkA1 TRP 33 HA 0.09 -0.00 0.33 -0.75 4.62 4.28 1ogkA1 TRP 33 HB2 0.22 -0.06 0.04 -0.04 3.23 3.39 1ogkA1 TRP 33 HB3 0.12 0.29 0.12 -0.04 3.23 3.71 1ogkA1 TRP 33 HD1 0.08 0.18 -0.09 -0.04 7.22 7.36 1ogkA1 TRP 33 HE1 0.11 0.08 0.04 -0.04 10.20 10.39 1ogkA1 TRP 33 HE3 0.54 -0.07 -0.23 -0.04 7.59 7.79 1ogkA1 TRP 33 HZ2 0.08 -0.00 0.00 -0.04 7.44 7.48 1ogkA1 TRP 33 HZ3 0.12 0.09 -0.03 -0.04 7.13 7.27 1ogkA1 TRP 33 HH2 -0.07 -0.00 0.03 -0.04 7.19 7.11 1ogkA1 ARG 34 H -1.05 0.15 -0.18 -0.55 8.46 6.83 1ogkA1 ARG 34 HA -0.46 0.08 0.22 -0.75 4.34 3.43 1ogkA1 ARG 34 HB2 -0.63 -0.02 -0.00 -0.04 1.90 1.21 1ogkA1 ARG 34 HB3 -0.43 0.06 0.02 -0.04 1.80 1.41 1ogkA1 ARG 34 HG2 -1.21 0.04 -0.01 -0.04 1.67 0.44 1ogkA1 ARG 34 HG3 -3.59 -0.07 -0.01 -0.04 1.67 -2.04 1ogkA1 ARG 34 HD2 -0.45 -0.01 -0.04 -0.04 3.22 2.67 1ogkA1 ARG 34 HD3 -0.59 0.01 -0.01 -0.04 3.22 2.59 1ogkA1 GLN 35 H -0.07 0.21 -0.54 -0.55 8.47 7.52 1ogkA1 GLN 35 HA -0.02 0.19 0.92 -0.75 4.36 4.69 1ogkA1 GLN 35 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.16 1ogkA1 GLN 35 HB3 0.01 -0.01 0.02 -0.04 2.02 1.99 1ogkA1 GLN 35 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 1ogkA1 GLN 35 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 1ogkA1 GLN 35 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 1ogkA1 GLN 35 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 1ogkA1 ILE 36 H 0.05 0.34 0.17 -0.55 8.25 8.25 1ogkA1 ILE 36 HA 0.03 -0.01 0.44 -0.75 4.18 3.89 1ogkA1 ILE 36 HB 0.09 0.04 0.09 -0.04 1.89 2.07 1ogkA1 ILE 36 HG12 0.02 -0.02 0.05 -0.04 1.49 1.49 1ogkA1 ILE 36 HG13 0.04 -0.01 0.10 -0.04 1.21 1.29 1ogkA1 ILE 36 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1ogkA1 ILE 36 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 1ogkA1 ARG 37 H 0.16 0.78 -0.01 -0.55 8.46 8.84 1ogkA1 ARG 37 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 1ogkA1 ARG 37 HB2 0.40 0.09 0.14 -0.04 1.90 2.48 1ogkA1 ARG 37 HB3 0.49 -0.02 -0.15 -0.04 1.80 2.08 1ogkA1 ARG 37 HG2 0.19 -0.02 -0.07 -0.04 1.67 1.74 1ogkA1 ARG 37 HG3 -0.42 -0.16 0.06 -0.04 1.67 1.11 1ogkA1 ARG 37 HD2 0.11 0.02 -0.01 -0.04 3.22 3.29 1ogkA1 ARG 37 HD3 -0.16 -0.01 -0.02 -0.04 3.22 2.98 1ogkA1 HIS 38 H -0.08 0.07 0.19 -0.55 8.41 8.04 1ogkA1 HIS 38 HA 0.04 0.35 0.99 -0.75 4.63 5.26 1ogkA1 HIS 38 HB2 -0.07 0.01 0.06 -0.04 3.26 3.22 1ogkA1 HIS 38 HB3 -0.03 -0.20 -0.02 -0.04 3.20 2.90 1ogkA1 HIS 38 HD2 -0.01 -0.07 0.01 -0.04 6.97 6.85 1ogkA1 HIS 38 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.76 1ogkA1 VAL 39 H -0.01 0.32 0.17 -0.55 8.24 8.17 1ogkA1 VAL 39 HA 0.56 0.07 0.27 -0.75 4.13 4.27 1ogkA1 VAL 39 HB 0.05 0.12 0.13 -0.04 2.12 2.38 1ogkA1 VAL 39 HG13 -0.25 -0.00 -0.13 -0.04 0.97 0.55 1ogkA1 VAL 39 HG23 0.40 0.02 0.04 -0.04 0.95 1.36 1ogkA1 ASP 40 H 0.09 0.09 -0.38 -0.55 8.40 7.66 1ogkA1 ASP 40 HA 0.31 0.14 0.56 -0.75 4.63 4.89 1ogkA1 ASP 40 HB2 0.10 -0.02 0.02 -0.04 2.71 2.77 1ogkA1 ASP 40 HB3 0.09 0.04 -0.04 -0.04 2.70 2.75 1ogkA1 ASP 41 H -0.13 0.69 -0.12 -0.55 8.40 8.28 1ogkA1 ASP 41 HA -0.13 0.13 0.65 -0.75 4.63 4.53 1ogkA1 ASP 41 HB2 -0.75 0.15 0.24 -0.04 2.71 2.31 1ogkA1 ASP 41 HB3 -0.52 0.00 0.04 -0.04 2.70 2.19 1ogkA1 TRP 42 H -0.48 0.28 0.03 -0.55 7.97 7.25 1ogkA1 TRP 42 HA -0.04 0.04 0.38 -0.75 4.62 4.24 1ogkA1 TRP 42 HB2 -0.04 0.18 0.10 -0.04 3.23 3.43 1ogkA1 TRP 42 HB3 -0.23 0.03 -0.01 -0.04 3.23 2.98 1ogkA1 TRP 42 HD1 -0.03 -0.03 -0.04 -0.04 7.22 7.08 1ogkA1 TRP 42 HE1 0.23 0.06 -0.24 -0.04 10.20 10.20 1ogkA1 TRP 42 HE3 0.11 -0.07 0.01 -0.04 7.59 7.60 1ogkA1 TRP 42 HZ2 0.54 0.04 -0.13 -0.04 7.44 7.85 1ogkA1 TRP 42 HZ3 0.26 0.00 -0.06 -0.04 7.13 7.30 1ogkA1 TRP 42 HH2 -0.06 0.03 -0.06 -0.04 7.19 7.06 1ogkA1 ALA 43 H 0.46 0.30 -0.33 -0.55 8.40 8.29 1ogkA1 ALA 43 HA 0.46 -0.02 0.29 -0.75 4.34 4.33 1ogkA1 ALA 43 HB3 0.37 0.05 -0.02 -0.04 1.41 1.76 1ogkA1 LEU 44 H 0.11 0.20 -0.60 -0.55 8.37 7.54 1ogkA1 LEU 44 HA 0.05 0.06 0.53 -0.75 4.35 4.23 1ogkA1 LEU 44 HB2 0.02 0.08 0.16 -0.04 1.64 1.85 1ogkA1 LEU 44 HB3 -0.04 0.11 0.25 -0.04 1.64 1.91 1ogkA1 LEU 44 HG -0.05 -0.03 -0.28 -0.04 1.64 1.25 1ogkA1 LEU 44 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1ogkA1 LEU 44 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.81 1ogkA1 ALA 45 H -0.11 0.70 0.04 -0.55 8.40 8.48 1ogkA1 ALA 45 HA -0.23 -0.02 0.39 -0.75 4.34 3.74 1ogkA1 ALA 45 HB3 -1.10 0.01 0.07 -0.04 1.41 0.35 1ogkA1 ILE 46 H 0.12 0.71 -0.21 -0.55 8.25 8.32 1ogkA1 ILE 46 HA 0.26 -0.01 0.49 -0.75 4.18 4.16 1ogkA1 ILE 46 HB 0.28 0.12 0.07 -0.04 1.89 2.32 1ogkA1 ILE 46 HG12 0.35 -0.03 -0.03 -0.04 1.49 1.73 1ogkA1 ILE 46 HG13 0.36 0.08 -0.07 -0.04 1.21 1.55 1ogkA1 ILE 46 HG23 0.23 -0.02 -0.17 -0.04 0.93 0.93 1ogkA1 ILE 46 HD13 0.49 -0.03 -0.19 -0.04 0.88 1.10 1ogkA1 THR 47 H 0.10 0.51 -0.22 -0.55 8.28 8.12 1ogkA1 THR 47 HA 0.09 -0.00 0.55 -0.75 4.39 4.28 1ogkA1 THR 47 HB 0.05 0.17 0.23 -0.04 4.32 4.74 1ogkA1 THR 47 HG23 0.04 -0.03 -0.00 -0.04 1.22 1.19 1ogkA1 MET 48 H 0.03 0.48 -0.06 -0.55 8.47 8.37 1ogkA1 MET 48 HA 0.04 0.05 0.43 -0.75 4.52 4.29 1ogkA1 MET 48 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 1ogkA1 MET 48 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.96 1ogkA1 MET 48 HG2 -0.01 0.13 -0.04 -0.04 2.63 2.68 1ogkA1 MET 48 HG3 0.00 -0.03 -0.03 -0.04 2.56 2.46 1ogkA1 MET 48 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1ogkA1 GLU 49 H 0.11 0.62 -0.04 -0.55 8.60 8.74 1ogkA1 GLU 49 HA 0.09 0.01 0.39 -0.75 4.29 4.03 1ogkA1 GLU 49 HB2 0.24 0.08 0.05 -0.04 2.09 2.43 1ogkA1 GLU 49 HB3 0.15 -0.05 0.03 -0.04 1.99 2.08 1ogkA1 GLU 49 HG2 0.33 0.12 0.05 -0.04 2.34 2.80 1ogkA1 GLU 49 HG3 0.50 -0.02 -0.10 -0.04 2.34 2.67 1ogkA1 SER 50 H 0.11 0.48 -0.37 -0.55 8.46 8.13 1ogkA1 SER 50 HA -0.01 -0.01 0.59 -0.75 4.49 4.31 1ogkA1 SER 50 HB2 0.11 0.09 0.23 -0.04 3.95 4.34 1ogkA1 SER 50 HB3 0.16 0.01 0.06 -0.04 3.93 4.12 1ogkA1 ALA 51 H 0.05 0.51 -0.03 -0.55 8.40 8.38 1ogkA1 ALA 51 HA -0.00 -0.05 0.38 -0.75 4.34 3.90 1ogkA1 ALA 51 HB3 0.04 0.07 0.11 -0.04 1.41 1.58 1ogkA1 GLU 52 H 0.04 0.32 -0.52 -0.55 8.60 7.89 1ogkA1 GLU 52 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 1ogkA1 GLU 52 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 1ogkA1 GLU 52 HB3 0.03 0.08 0.16 -0.04 1.99 2.21 1ogkA1 GLU 52 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.29 1ogkA1 GLU 52 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 1ogkA1 LEU 53 H -0.04 0.72 0.05 -0.55 8.37 8.55 1ogkA1 LEU 53 HA -0.08 -0.06 0.38 -0.75 4.35 3.84 1ogkA1 LEU 53 HB2 -0.23 0.05 0.18 -0.04 1.64 1.59 1ogkA1 LEU 53 HB3 -0.30 0.14 0.20 -0.04 1.64 1.64 1ogkA1 LEU 53 HG -0.23 -0.08 0.03 -0.04 1.64 1.32 1ogkA1 LEU 53 HD13 -0.88 -0.02 -0.07 -0.04 0.93 -0.08 1ogkA1 LEU 53 HD23 -0.36 -0.01 -0.27 -0.04 0.89 0.21 1ogkA1 ILE 54 H -0.01 0.56 -0.19 -0.55 8.25 8.07 1ogkA1 ILE 54 HA 0.22 -0.04 0.29 -0.75 4.18 3.90 1ogkA1 ILE 54 HB -0.05 0.12 0.05 -0.04 1.89 1.97 1ogkA1 ILE 54 HG12 -0.05 -0.05 -0.07 -0.04 1.49 1.28 1ogkA1 ILE 54 HG13 0.06 -0.04 -0.11 -0.04 1.21 1.08 1ogkA1 ILE 54 HG23 -0.41 -0.02 -0.17 -0.04 0.93 0.29 1ogkA1 ILE 54 HD13 0.01 -0.00 -0.32 -0.04 0.88 0.52 1ogkA1 ASP 55 H 0.12 0.50 -0.42 -0.55 8.40 8.06 1ogkA1 ASP 55 HA 0.56 0.01 0.39 -0.75 4.63 4.83 1ogkA1 ASP 55 HB2 0.16 0.25 0.17 -0.04 2.71 3.25 1ogkA1 ASP 55 HB3 0.12 -0.03 0.02 -0.04 2.70 2.77 1ogkA1 SER 56 H 0.08 0.40 -0.36 -0.55 8.46 8.03 1ogkA1 SER 56 HA -0.01 0.04 0.67 -0.75 4.49 4.43 1ogkA1 SER 56 HB2 -0.25 -0.03 -0.07 -0.04 3.95 3.55 1ogkA1 SER 56 HB3 -0.11 -0.16 0.11 -0.04 3.93 3.74 1ogkA1 TYR 57 H 0.30 0.41 -0.29 -0.55 8.29 8.16 1ogkA1 TYR 57 HA 0.07 0.06 0.76 -0.75 4.56 4.70 1ogkA1 TYR 57 HB2 0.23 0.21 0.04 -0.04 3.06 3.49 1ogkA1 TYR 57 HB3 0.17 -0.05 -0.12 -0.04 2.98 2.94 1ogkA1 TYR 57 HD2 0.08 0.06 -0.03 -0.04 7.15 7.23 1ogkA1 TYR 57 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 1ogkA1 PRO 58 HA -0.11 0.07 0.52 -0.51 4.44 4.40 1ogkA1 PRO 58 HB2 -0.02 0.09 0.10 -0.04 2.28 2.42 1ogkA1 PRO 58 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.01 1ogkA1 PRO 58 HG2 0.10 -0.06 0.15 -0.04 2.03 2.18 1ogkA1 PRO 58 HG3 0.07 0.20 0.08 -0.04 2.03 2.34 1ogkA1 PRO 58 HD2 0.30 -0.02 0.07 -0.04 3.68 4.00 1ogkA1 PRO 58 HD3 0.16 0.09 0.14 -0.04 3.65 4.00 1ogkA1 TRP 59 H -0.16 0.37 0.13 -0.55 7.97 7.76 1ogkA1 TRP 59 HA 0.10 0.15 0.66 -0.75 4.62 4.78 1ogkA1 TRP 59 HB2 0.15 -0.05 0.04 -0.04 3.23 3.32 1ogkA1 TRP 59 HB3 0.08 0.01 -0.09 -0.04 3.23 3.19 1ogkA1 TRP 59 HD1 0.08 0.32 0.01 -0.04 7.22 7.59 1ogkA1 TRP 59 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1ogkA1 TRP 59 HE3 0.31 -0.04 -0.24 -0.04 7.59 7.58 1ogkA1 TRP 59 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.40 1ogkA1 TRP 59 HZ3 0.27 -0.03 -0.05 -0.04 7.13 7.27 1ogkA1 TRP 59 HH2 0.16 -0.01 -0.04 -0.04 7.19 7.26 1ogkA1 LYS 60 H -0.82 0.13 -0.03 -0.55 8.42 7.15 1ogkA1 LYS 60 HA -1.01 0.08 0.53 -0.75 4.32 3.16 1ogkA1 LYS 60 HB2 -1.29 0.11 0.16 -0.04 1.87 0.81 1ogkA1 LYS 60 HB3 -2.55 -0.14 0.01 -0.04 1.79 -0.93 1ogkA1 LYS 60 HG2 -2.46 0.02 -0.01 -0.04 1.46 -1.04 1ogkA1 LYS 60 HG3 -2.94 0.03 0.00 -0.04 1.46 -1.49 1ogkA1 LYS 60 HD2 -1.10 0.01 -0.01 -0.04 1.69 0.55 1ogkA1 LYS 60 HD3 -1.42 -0.03 -0.03 -0.04 1.68 0.16 1ogkA1 LYS 60 HE2 -0.33 -0.00 -0.02 -0.04 2.99 2.60 1ogkA1 LYS 60 HE3 -0.74 0.05 -0.01 -0.04 2.99 2.26 1ogkA1 TRP 61 H 0.42 0.25 0.21 -0.55 7.97 8.31 1ogkA1 TRP 61 HA 0.03 0.14 0.42 -0.75 4.62 4.46 1ogkA1 TRP 61 HB2 0.16 -0.01 0.11 -0.04 3.23 3.46 1ogkA1 TRP 61 HB3 0.17 0.06 0.12 -0.04 3.23 3.54 1ogkA1 TRP 61 HD1 0.19 -0.01 -0.09 -0.04 7.22 7.28 1ogkA1 TRP 61 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.13 1ogkA1 TRP 61 HE3 0.36 0.23 0.21 -0.04 7.59 8.36 1ogkA1 TRP 61 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.39 1ogkA1 TRP 61 HZ3 0.58 0.04 0.03 -0.04 7.13 7.75 1ogkA1 TRP 61 HH2 0.30 0.01 0.01 -0.04 7.19 7.46 1ogkA1 TRP 62 H -0.69 0.01 -0.58 -0.55 7.97 6.16 1ogkA1 TRP 62 HA -0.06 0.24 0.79 -0.75 4.62 4.84 1ogkA1 TRP 62 HB2 -0.14 0.02 0.09 -0.04 3.23 3.16 1ogkA1 TRP 62 HB3 -0.31 -0.02 -0.17 -0.04 3.23 2.69 1ogkA1 TRP 62 HD1 -0.18 -0.01 -0.02 -0.04 7.22 6.97 1ogkA1 TRP 62 HE1 -0.23 0.01 -0.07 -0.04 10.20 9.87 1ogkA1 TRP 62 HE3 -2.37 -0.09 0.03 -0.04 7.59 5.11 1ogkA1 TRP 62 HZ2 -0.31 0.02 -0.03 -0.04 7.44 7.08 1ogkA1 TRP 62 HZ3 -2.07 0.05 0.05 -0.04 7.13 5.11 1ogkA1 TRP 62 HH2 -0.38 0.04 -0.02 -0.04 7.19 6.79 1ogkA1 LYS 63 H -0.53 0.48 -0.22 -0.55 8.42 7.61 1ogkA1 LYS 63 HA -0.31 0.12 0.88 -0.75 4.32 4.25 1ogkA1 LYS 63 HB2 -1.58 -0.10 -0.26 -0.04 1.87 -0.12 1ogkA1 LYS 63 HB3 -0.79 0.06 -0.03 -0.04 1.79 0.99 1ogkA1 LYS 63 HG2 -0.29 0.01 0.07 -0.04 1.46 1.21 1ogkA1 LYS 63 HG3 -0.45 0.00 -0.06 -0.04 1.46 0.92 1ogkA1 LYS 63 HD2 -0.44 0.03 -0.12 -0.04 1.69 1.11 1ogkA1 LYS 63 HD3 -0.25 -0.03 -0.10 -0.04 1.68 1.25 1ogkA1 LYS 63 HE2 -0.16 -0.00 -0.02 -0.04 2.99 2.77 1ogkA1 LYS 63 HE3 -0.24 0.02 -0.03 -0.04 2.99 2.70 1ogkA1 ASN 64 H -0.16 0.16 0.11 -0.55 8.53 8.09 1ogkA1 ASN 64 HA -0.10 -0.01 0.38 -0.75 4.76 4.27 1ogkA1 ASN 64 HB2 -0.15 0.01 0.03 -0.04 2.88 2.73 1ogkA1 ASN 64 HB3 -0.19 0.15 0.04 -0.04 2.79 2.75 1ogkA1 ASN 64 HD21 -0.07 0.00 0.04 -0.04 7.03 6.97 1ogkA1 ASN 64 HD22 -0.10 0.06 0.04 -0.04 7.74 7.70 1ogkA1 VAL 65 H -0.10 0.06 -0.26 -0.55 8.24 7.39 1ogkA1 VAL 65 HA -0.12 0.25 0.18 -0.75 4.13 3.69 1ogkA1 VAL 65 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1ogkA1 VAL 65 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1ogkA1 VAL 65 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1ogkA1 LYS 66 H -0.05 -0.10 -0.65 -0.55 8.42 7.06 1ogkA1 LYS 66 HA -0.01 0.14 0.45 -0.75 4.32 4.15 1ogkA1 LYS 66 HB2 -0.02 -0.09 -0.00 -0.04 1.87 1.71 1ogkA1 LYS 66 HB3 -0.03 0.00 -0.09 -0.04 1.79 1.63 1ogkA1 LYS 66 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1ogkA1 LYS 66 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1ogkA1 LYS 66 HD2 0.00 0.08 -0.03 -0.04 1.69 1.70 1ogkA1 LYS 66 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 1ogkA1 LYS 66 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1ogkA1 LYS 66 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ogkA1 ALA 67 H -0.06 0.37 -0.15 -0.55 8.40 8.01 1ogkA1 ALA 67 HA -0.04 -0.13 0.38 -0.75 4.34 3.80 1ogkA1 ALA 67 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1ogkA1 GLN 68 H -0.02 0.00 0.21 -0.55 8.47 8.11 1ogkA1 GLN 68 HA 0.00 0.10 0.71 -0.75 4.36 4.42 1ogkA1 GLN 68 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.19 1ogkA1 GLN 68 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1ogkA1 GLN 68 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 1ogkA1 GLN 68 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.39 1ogkA1 GLN 68 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1ogkA1 GLN 68 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1ogkA1 THR 69 H 0.01 0.08 0.22 -0.55 8.28 8.04 1ogkA1 THR 69 HA -0.05 0.32 0.66 -0.75 4.39 4.57 1ogkA1 THR 69 HB -0.02 -0.09 0.09 -0.04 4.32 4.26 1ogkA1 THR 69 HG23 -0.40 0.01 -0.14 -0.04 1.22 0.65 1ogkA1 ASP 70 H -0.14 0.49 0.16 -0.55 8.40 8.36 1ogkA1 ASP 70 HA -0.05 0.12 0.75 -0.75 4.63 4.69 1ogkA1 ASP 70 HB2 -0.05 0.16 0.14 -0.04 2.71 2.91 1ogkA1 ASP 70 HB3 -0.09 0.05 0.27 -0.04 2.70 2.89 1ogkA1 MET 71 H -0.06 0.40 0.02 -0.55 8.47 8.29 1ogkA1 MET 71 HA -0.13 0.09 0.23 -0.75 4.52 3.96 1ogkA1 MET 71 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1ogkA1 MET 71 HB3 -0.04 0.03 0.05 -0.04 2.03 2.03 1ogkA1 MET 71 HG2 -0.03 0.07 -0.00 -0.04 2.63 2.63 1ogkA1 MET 71 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 1ogkA1 MET 71 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.06 1ogkA1 HIS 72 H 0.02 0.07 -0.37 -0.55 8.41 7.58 1ogkA1 HIS 72 HA -0.16 0.13 0.51 -0.75 4.63 4.36 1ogkA1 HIS 72 HB2 -0.09 0.04 0.08 -0.04 3.26 3.25 1ogkA1 HIS 72 HB3 -0.08 -0.05 0.08 -0.04 3.20 3.11 1ogkA1 HIS 72 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.79 1ogkA1 HIS 72 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.61 1ogkA1 ASN 73 H -0.02 0.14 -0.06 -0.55 8.53 8.05 1ogkA1 ASN 73 HA -0.16 -0.00 0.31 -0.75 4.76 4.15 1ogkA1 ASN 73 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.89 1ogkA1 ASN 73 HB3 -0.07 0.15 0.13 -0.04 2.79 2.95 1ogkA1 ASN 73 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.95 1ogkA1 ASN 73 HD22 -0.06 -0.07 0.05 -0.04 7.74 7.62 1ogkA1 VAL 74 H -0.16 0.28 -0.54 -0.55 8.24 7.27 1ogkA1 VAL 74 HA -0.15 0.08 0.38 -0.75 4.13 3.68 1ogkA1 VAL 74 HB -0.14 0.08 0.10 -0.04 2.12 2.12 1ogkA1 VAL 74 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 1ogkA1 VAL 74 HG23 -0.33 0.08 -0.12 -0.04 0.95 0.53 1ogkA1 ARG 75 H -0.26 0.49 -0.06 -0.55 8.46 8.09 1ogkA1 ARG 75 HA -0.35 -0.01 0.46 -0.75 4.34 3.69 1ogkA1 ARG 75 HB2 -0.59 0.24 0.23 -0.04 1.90 1.74 1ogkA1 ARG 75 HB3 -1.42 -0.09 -0.02 -0.04 1.80 0.23 1ogkA1 ARG 75 HG2 -0.71 -0.07 0.02 -0.04 1.67 0.87 1ogkA1 ARG 75 HG3 -0.29 0.06 0.11 -0.04 1.67 1.51 1ogkA1 ARG 75 HD2 -0.36 -0.04 0.04 -0.04 3.22 2.82 1ogkA1 ARG 75 HD3 -0.29 -0.03 -0.02 -0.04 3.22 2.83 1ogkA1 ILE 76 H -0.38 0.38 -0.20 -0.55 8.25 7.50 1ogkA1 ILE 76 HA -0.25 0.03 0.31 -0.75 4.18 3.52 1ogkA1 ILE 76 HB -0.09 -0.02 0.07 -0.04 1.89 1.80 1ogkA1 ILE 76 HG12 -0.16 -0.06 -0.04 -0.04 1.49 1.20 1ogkA1 ILE 76 HG13 -0.15 0.21 0.04 -0.04 1.21 1.27 1ogkA1 ILE 76 HG23 -0.44 0.02 -0.06 -0.04 0.93 0.41 1ogkA1 ILE 76 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1ogkA1 GLU 77 H -0.13 0.47 -0.43 -0.55 8.60 7.97 1ogkA1 GLU 77 HA -0.00 0.00 0.62 -0.75 4.29 4.16 1ogkA1 GLU 77 HB2 -0.11 0.21 0.23 -0.04 2.09 2.38 1ogkA1 GLU 77 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.87 1ogkA1 GLU 77 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 1ogkA1 GLU 77 HG3 -0.05 0.01 -0.13 -0.04 2.34 2.13 1ogkA1 ILE 78 H -0.03 0.52 -0.02 -0.55 8.25 8.16 1ogkA1 ILE 78 HA 0.11 0.03 0.46 -0.75 4.18 4.02 1ogkA1 ILE 78 HB 0.13 0.18 0.20 -0.04 1.89 2.35 1ogkA1 ILE 78 HG12 0.37 -0.04 0.04 -0.04 1.49 1.82 1ogkA1 ILE 78 HG13 0.07 0.07 0.01 -0.04 1.21 1.32 1ogkA1 ILE 78 HG23 0.24 -0.03 -0.17 -0.04 0.93 0.94 1ogkA1 ILE 78 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 1ogkA1 ALA 79 H 0.10 0.34 -0.38 -0.55 8.40 7.91 1ogkA1 ALA 79 HA 0.09 0.03 0.42 -0.75 4.34 4.13 1ogkA1 ALA 79 HB3 0.26 0.04 -0.02 -0.04 1.41 1.65 1ogkA1 ASP 80 H 0.08 0.38 -0.17 -0.55 8.40 8.14 1ogkA1 ASP 80 HA 0.14 0.03 0.39 -0.75 4.63 4.43 1ogkA1 ASP 80 HB2 0.06 0.06 0.26 -0.04 2.71 3.04 1ogkA1 ASP 80 HB3 0.07 -0.04 0.04 -0.04 2.70 2.73 1ogkA1 ILE 81 H 0.09 0.63 -0.30 -0.55 8.25 8.13 1ogkA1 ILE 81 HA 0.29 -0.02 0.34 -0.75 4.18 4.04 1ogkA1 ILE 81 HB 0.16 0.16 0.12 -0.04 1.89 2.29 1ogkA1 ILE 81 HG12 0.21 -0.08 -0.06 -0.04 1.49 1.52 1ogkA1 ILE 81 HG13 0.12 0.13 0.01 -0.04 1.21 1.42 1ogkA1 ILE 81 HG23 0.24 -0.04 -0.07 -0.04 0.93 1.03 1ogkA1 ILE 81 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 1ogkA1 LEU 82 H 0.04 0.34 -0.36 -0.55 8.37 7.85 1ogkA1 LEU 82 HA 0.01 -0.06 0.15 -0.75 4.35 3.70 1ogkA1 LEU 82 HB2 -0.03 0.04 0.09 -0.04 1.64 1.69 1ogkA1 LEU 82 HB3 -0.13 0.12 0.10 -0.04 1.64 1.69 1ogkA1 LEU 82 HG -0.34 0.01 -0.15 -0.04 1.64 1.11 1ogkA1 LEU 82 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.79 1ogkA1 LEU 82 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 1ogkA1 HIS 83 H -0.05 0.47 -0.60 -0.55 8.41 7.69 1ogkA1 HIS 83 HA -0.02 0.02 0.38 -0.75 4.63 4.26 1ogkA1 HIS 83 HB2 -0.40 0.24 0.16 -0.04 3.26 3.22 1ogkA1 HIS 83 HB3 -0.27 -0.04 -0.03 -0.04 3.20 2.81 1ogkA1 HIS 83 HD2 -0.06 -0.01 -0.08 -0.04 6.97 6.78 1ogkA1 HIS 83 HE1 -0.37 0.01 -0.06 -0.04 7.75 7.29 1ogkA1 PHE 84 H -0.05 0.42 -0.02 -0.55 8.34 8.14 1ogkA1 PHE 84 HA 0.03 0.05 0.42 -0.75 4.62 4.37 1ogkA1 PHE 84 HB2 0.18 0.12 0.09 -0.04 3.15 3.50 1ogkA1 PHE 84 HB3 0.32 -0.05 0.00 -0.04 3.06 3.29 1ogkA1 PHE 84 HD2 0.33 -0.00 -0.10 -0.04 7.28 7.47 1ogkA1 PHE 84 HE2 0.15 0.00 -0.06 -0.04 7.38 7.43 1ogkA1 PHE 84 HZ 0.09 0.00 -0.03 -0.04 7.32 7.34 1ogkA1 SER 85 H 0.15 0.56 -0.20 -0.55 8.46 8.43 1ogkA1 SER 85 HA 0.14 -0.02 0.36 -0.75 4.49 4.21 1ogkA1 SER 85 HB2 0.16 0.07 -0.07 -0.04 3.95 4.08 1ogkA1 SER 85 HB3 0.04 0.14 0.01 -0.04 3.93 4.08 1ogkA1 LEU 86 H -0.09 0.56 -0.19 -0.55 8.37 8.11 1ogkA1 LEU 86 HA -0.06 0.01 0.44 -0.75 4.35 3.98 1ogkA1 LEU 86 HB2 -0.10 0.14 0.06 -0.04 1.64 1.69 1ogkA1 LEU 86 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.53 1ogkA1 LEU 86 HG -0.12 0.01 0.07 -0.04 1.64 1.55 1ogkA1 LEU 86 HD13 -0.30 0.01 -0.09 -0.04 0.93 0.51 1ogkA1 LEU 86 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 1ogkA1 SER 87 H -0.39 0.32 -0.47 -0.55 8.46 7.37 1ogkA1 SER 87 HA -0.49 0.05 0.38 -0.75 4.49 3.69 1ogkA1 SER 87 HB2 -1.54 0.15 0.14 -0.04 3.95 2.67 1ogkA1 SER 87 HB3 -2.29 -0.07 -0.01 -0.04 3.93 1.51 1ogkA1 GLY 88 H -0.86 0.40 -0.18 -0.55 8.43 7.24 1ogkA1 GLY 88 HA2 -0.95 0.04 0.54 -0.51 4.01 3.14 1ogkA1 GLY 88 HA3 -1.85 0.01 0.24 -0.51 4.01 1.91 1ogkA1 GLU 89 H -0.24 0.56 -0.15 -0.55 8.60 8.23 1ogkA1 GLU 89 HA 0.18 -0.07 0.35 -0.75 4.29 3.99 1ogkA1 GLU 89 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 1ogkA1 GLU 89 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 1ogkA1 GLU 89 HG2 0.07 0.05 -0.04 -0.04 2.34 2.38 1ogkA1 GLU 89 HG3 0.13 -0.20 -0.06 -0.04 2.34 2.16 1ogkA1 ILE 90 H -0.02 0.54 -0.19 -0.55 8.25 8.03 1ogkA1 ILE 90 HA 0.08 -0.01 0.23 -0.75 4.18 3.72 1ogkA1 ILE 90 HB 0.29 0.06 0.12 -0.04 1.89 2.32 1ogkA1 ILE 90 HG12 0.18 -0.04 -0.03 -0.04 1.49 1.56 1ogkA1 ILE 90 HG13 0.10 -0.00 0.08 -0.04 1.21 1.34 1ogkA1 ILE 90 HG23 0.19 -0.01 -0.15 -0.04 0.93 0.92 1ogkA1 ILE 90 HD13 0.25 0.02 -0.04 -0.04 0.88 1.07 1ogkA1 GLN 91 H 0.04 0.34 -0.27 -0.55 8.47 8.04 1ogkA1 GLN 91 HA 0.01 0.00 0.27 -0.75 4.36 3.88 1ogkA1 GLN 91 HB2 0.39 0.07 0.11 -0.04 2.15 2.68 1ogkA1 GLN 91 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 1ogkA1 GLN 91 HG2 0.42 -0.21 -0.16 -0.04 2.40 2.41 1ogkA1 GLN 91 HG3 0.14 0.05 -0.05 -0.04 2.39 2.48 1ogkA1 GLN 91 HE21 0.05 0.26 -0.01 -0.04 6.97 7.23 1ogkA1 GLN 91 HE22 0.01 -0.05 0.09 -0.04 7.69 7.70 1ogkA1 LYS 92 H 0.10 0.56 -0.37 -0.55 8.42 8.16 1ogkA1 LYS 92 HA 0.10 -0.01 0.52 -0.75 4.32 4.18 1ogkA1 LYS 92 HB2 0.34 -0.02 0.14 -0.04 1.87 2.29 1ogkA1 LYS 92 HB3 0.19 0.04 0.19 -0.04 1.79 2.17 1ogkA1 LYS 92 HG2 0.11 -0.04 0.18 -0.04 1.46 1.68 1ogkA1 LYS 92 HG3 0.12 -0.03 0.11 -0.04 1.46 1.61 1ogkA1 LYS 92 HD2 0.19 -0.01 0.12 -0.04 1.69 1.95 1ogkA1 LYS 92 HD3 0.27 -0.12 0.12 -0.04 1.68 1.91 1ogkA1 LYS 92 HE2 0.09 -0.05 0.05 -0.04 2.99 3.04 1ogkA1 LYS 92 HE3 0.10 0.08 0.08 -0.04 2.99 3.21 1ogkA1 ARG 93 H 0.03 0.43 -0.52 -0.55 8.46 7.84 1ogkA1 ARG 93 HA 0.03 0.14 0.77 -0.75 4.34 4.53 1ogkA1 ARG 93 HB2 0.02 0.11 0.07 -0.04 1.90 2.05 1ogkA1 ARG 93 HB3 0.02 -0.11 0.07 -0.04 1.80 1.74 1ogkA1 ARG 93 HG2 0.04 0.00 -0.15 -0.04 1.67 1.53 1ogkA1 ARG 93 HG3 0.05 0.28 -0.18 -0.04 1.67 1.78 1ogkA1 ARG 93 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1ogkA1 ARG 93 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.10 1ogkA1 ASP 101 HA 0.04 0.03 0.20 -0.75 4.63 4.15 1ogkA1 ASP 101 HB2 0.03 -0.00 0.09 -0.04 2.71 2.79 1ogkA1 ASP 101 HB3 0.03 -0.01 0.00 -0.04 2.70 2.69 1ogkA1 ASP 102 H 0.03 0.15 0.15 -0.55 8.40 8.18 1ogkA1 ASP 102 HA 0.03 0.21 0.71 -0.75 4.63 4.83 1ogkA1 ASP 102 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 1ogkA1 ASP 102 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1ogkA1 VAL 103 H 0.02 0.16 0.11 -0.55 8.24 7.98 1ogkA1 VAL 103 HA 0.02 0.02 0.48 -0.75 4.13 3.89 1ogkA1 VAL 103 HB 0.02 0.02 0.15 -0.04 2.12 2.27 1ogkA1 VAL 103 HG13 0.01 0.00 0.08 -0.04 0.97 1.02 1ogkA1 VAL 103 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 1ogkA1 ALA 104 H 0.03 0.13 -1.33 -0.55 8.40 6.69 1ogkA1 ALA 104 HA 0.05 0.08 0.60 -0.75 4.34 4.31 1ogkA1 ALA 104 HB3 0.05 0.07 -0.03 -0.04 1.41 1.46 1ogkA1 LEU 105 H 0.04 0.50 0.01 -0.55 8.37 8.37 1ogkA1 LEU 105 HA 0.12 0.18 0.67 -0.75 4.35 4.58 1ogkA1 LEU 105 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 1ogkA1 LEU 105 HB3 0.01 -0.06 0.19 -0.04 1.64 1.73 1ogkA1 LEU 105 HG -0.03 -0.03 -0.42 -0.04 1.64 1.12 1ogkA1 LEU 105 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1ogkA1 LEU 105 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 1ogkA1 LYS 106 H 0.02 0.15 0.01 -0.55 8.42 8.05 1ogkA1 LYS 106 HA 0.01 0.09 0.36 -0.75 4.32 4.02 1ogkA1 LYS 106 HB2 0.00 0.03 0.08 -0.04 1.87 1.95 1ogkA1 LYS 106 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.86 1ogkA1 LYS 106 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 1ogkA1 LYS 106 HG3 0.02 0.14 -0.09 -0.04 1.46 1.49 1ogkA1 LYS 106 HD2 0.01 0.00 -0.11 -0.04 1.69 1.56 1ogkA1 LYS 106 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1ogkA1 LYS 106 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1ogkA1 LYS 106 HE3 0.02 0.08 -0.00 -0.04 2.99 3.04 1ogkA1 SER 107 H 0.05 0.12 -0.78 -0.55 8.46 7.31 1ogkA1 SER 107 HA 0.04 0.05 0.39 -0.75 4.49 4.22 1ogkA1 SER 107 HB2 0.06 0.05 0.02 -0.04 3.95 4.04 1ogkA1 SER 107 HB3 0.05 0.01 -0.14 -0.04 3.93 3.81 1ogkA1 LEU 108 H 0.12 0.39 -0.18 -0.55 8.37 8.15 1ogkA1 LEU 108 HA 0.19 0.06 0.60 -0.75 4.35 4.45 1ogkA1 LEU 108 HB2 0.24 0.20 0.20 -0.04 1.64 2.23 1ogkA1 LEU 108 HB3 0.05 -0.10 -0.01 -0.04 1.64 1.54 1ogkA1 LEU 108 HG 0.46 -0.05 0.05 -0.04 1.64 2.07 1ogkA1 LEU 108 HD13 0.10 0.08 0.00 -0.04 0.93 1.08 1ogkA1 LEU 108 HD23 0.24 0.01 0.03 -0.04 0.89 1.13 1ogkA1 LYS 109 H 0.12 0.29 -0.41 -0.55 8.42 7.86 1ogkA1 LYS 109 HA 0.15 0.05 0.40 -0.75 4.32 4.16 1ogkA1 LYS 109 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 1ogkA1 LYS 109 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1ogkA1 LYS 109 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1ogkA1 LYS 109 HG3 -0.12 0.00 -0.05 -0.04 1.46 1.25 1ogkA1 LYS 109 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.52 1ogkA1 LYS 109 HD3 -0.09 0.00 -0.05 -0.04 1.68 1.50 1ogkA1 LYS 109 HE2 -0.30 0.05 -0.09 -0.04 2.99 2.62 1ogkA1 LYS 109 HE3 -0.21 -0.04 -0.11 -0.04 2.99 2.59 1ogkA1 GLU 110 H 0.05 0.45 -0.04 -0.55 8.60 8.51 1ogkA1 GLU 110 HA 0.03 0.07 0.40 -0.75 4.29 4.04 1ogkA1 GLU 110 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1ogkA1 GLU 110 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1ogkA1 GLU 110 HG2 0.04 0.07 0.22 -0.04 2.34 2.63 1ogkA1 GLU 110 HG3 0.03 0.04 -0.03 -0.04 2.34 2.35 1ogkA1 MET 111 H 0.08 0.24 -0.49 -0.55 8.47 7.75 1ogkA1 MET 111 HA 0.05 0.03 0.46 -0.75 4.52 4.30 1ogkA1 MET 111 HB2 0.13 0.04 0.16 -0.04 2.15 2.44 1ogkA1 MET 111 HB3 0.08 -0.04 0.08 -0.04 2.03 2.11 1ogkA1 MET 111 HG2 0.04 -0.05 0.03 -0.04 2.63 2.61 1ogkA1 MET 111 HG3 0.06 0.27 0.09 -0.04 2.56 2.94 1ogkA1 MET 111 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 1ogkA1 GLY 112 H 0.08 0.25 -0.81 -0.55 8.43 7.40 1ogkA1 GLY 112 HA2 0.06 0.13 0.27 -0.51 4.01 3.96 1ogkA1 GLY 112 HA3 0.05 -0.02 0.37 -0.51 4.01 3.89 1ogkA1 PHE 113 H 0.15 0.31 -0.05 -0.55 8.34 8.20 1ogkA1 PHE 113 HA -0.04 0.10 0.35 -0.75 4.62 4.28 1ogkA1 PHE 113 HB2 -0.09 -0.02 -0.01 -0.04 3.15 2.99 1ogkA1 PHE 113 HB3 -0.08 0.04 0.07 -0.04 3.06 3.05 1ogkA1 PHE 113 HD2 -0.19 0.00 -0.21 -0.04 7.28 6.84 1ogkA1 PHE 113 HE2 -0.31 -0.00 -0.08 -0.04 7.38 6.94 1ogkA1 PHE 113 HZ -0.39 -0.01 -0.02 -0.04 7.32 6.86 1ogkA1 PHE 114 H -0.86 0.01 -0.02 -0.55 8.34 6.92 1ogkA1 PHE 114 HA -0.46 -0.02 0.44 -0.75 4.62 3.83 1ogkA1 PHE 114 HB2 -0.24 -0.02 -0.09 -0.04 3.15 2.76 1ogkA1 PHE 114 HB3 -0.18 0.10 -0.08 -0.04 3.06 2.85 1ogkA1 PHE 114 HD2 -0.30 -0.01 -0.07 -0.04 7.28 6.86 1ogkA1 PHE 114 HE2 -0.18 0.05 -0.05 -0.04 7.38 7.16 1ogkA1 PHE 114 HZ -0.15 -0.02 -0.11 -0.04 7.32 7.01 1ogkA1 CYS 115 H 0.11 0.09 0.12 -0.55 8.50 8.28 1ogkA1 CYS 115 HA 0.03 0.31 0.90 -0.75 4.58 5.06 1ogkA1 CYS 115 HB2 -0.01 -0.05 0.07 -0.04 2.97 2.94 1ogkA1 CYS 115 HB3 0.03 0.13 -0.17 -0.04 2.97 2.93 1ogkA1 ARG 116 H -0.10 0.25 0.14 -0.55 8.46 8.20 1ogkA1 ARG 116 HA -0.77 0.17 0.74 -0.75 4.34 3.72 1ogkA1 ARG 116 HB2 -0.30 0.04 -0.04 -0.04 1.90 1.56 1ogkA1 ARG 116 HB3 -0.02 0.04 -0.32 -0.04 1.80 1.46 1ogkA1 ARG 116 HG2 -0.05 -0.00 -0.09 -0.04 1.67 1.49 1ogkA1 ARG 116 HG3 -0.14 -0.06 -0.34 -0.04 1.67 1.09 1ogkA1 ARG 116 HD2 -0.03 -0.05 -0.11 -0.04 3.22 2.99 1ogkA1 ARG 116 HD3 -0.08 0.16 -0.22 -0.04 3.22 3.04 1ogkA1 PRO 117 HA -0.22 0.10 0.45 -0.51 4.44 4.26 1ogkA1 PRO 117 HB2 -0.21 -0.08 -0.07 -0.04 2.28 1.89 1ogkA1 PRO 117 HB3 -0.19 -0.09 -0.17 -0.04 2.02 1.53 1ogkA1 PRO 117 HG2 -0.45 0.03 -0.01 -0.04 2.03 1.56 1ogkA1 PRO 117 HG3 -0.54 0.07 -0.04 -0.04 2.03 1.47 1ogkA1 PRO 117 HD2 -1.06 0.14 0.11 -0.04 3.68 2.82 1ogkA1 PRO 117 HD3 -2.42 0.19 0.14 -0.04 3.65 1.52 1ogkA1 PRO 118 HA -0.08 0.11 0.16 -0.51 4.44 4.13 1ogkA1 PRO 118 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.19 1ogkA1 PRO 118 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1ogkA1 PRO 118 HG2 -0.05 -0.09 0.04 -0.04 2.03 1.88 1ogkA1 PRO 118 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 1ogkA1 PRO 118 HD2 -0.10 -0.01 0.18 -0.04 3.68 3.71 1ogkA1 PRO 118 HD3 -0.09 0.19 0.22 -0.04 3.65 3.94 1ogkA1 ALA 119 H -0.07 -0.07 -0.47 -0.55 8.40 7.24 1ogkA1 ALA 119 HA -0.03 0.14 0.49 -0.75 4.34 4.19 1ogkA1 ALA 119 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.33 1ogkA1 ASP 139 HA -0.04 0.03 0.15 -0.75 4.63 4.01 1ogkA1 ASP 139 HB2 -0.02 0.04 0.03 -0.04 2.71 2.72 1ogkA1 ASP 139 HB3 -0.03 -0.08 0.04 -0.04 2.70 2.60 1ogkA1 ASP 140 H -0.04 0.18 0.09 -0.55 8.40 8.09 1ogkA1 ASP 140 HA -0.04 0.08 0.52 -0.75 4.63 4.43 1ogkA1 ASP 140 HB2 -0.03 0.03 0.18 -0.04 2.71 2.85 1ogkA1 ASP 140 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.71 1ogkA1 GLU 141 H -0.05 0.15 -0.07 -0.55 8.60 8.08 1ogkA1 GLU 141 HA -0.09 0.08 0.31 -0.75 4.29 3.83 1ogkA1 GLU 141 HB2 -0.08 0.01 0.03 -0.04 2.09 2.00 1ogkA1 GLU 141 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 1ogkA1 GLU 141 HG2 -0.06 0.02 -0.10 -0.04 2.34 2.16 1ogkA1 GLU 141 HG3 -0.08 0.03 -0.32 -0.04 2.34 1.94 1ogkA1 LEU 142 H -0.09 0.30 -0.74 -0.55 8.37 7.29 1ogkA1 LEU 142 HA -0.19 0.20 0.78 -0.75 4.35 4.38 1ogkA1 LEU 142 HB2 -0.11 -0.02 -0.02 -0.04 1.64 1.45 1ogkA1 LEU 142 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 1ogkA1 LEU 142 HG -0.05 -0.03 -0.04 -0.04 1.64 1.47 1ogkA1 LEU 142 HD13 -0.06 0.03 -0.41 -0.04 0.93 0.45 1ogkA1 LEU 142 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.72 1ogkA1 LEU 143 H -0.11 0.36 -0.01 -0.55 8.37 8.06 1ogkA1 LEU 143 HA -0.13 0.07 0.61 -0.75 4.35 4.14 1ogkA1 LEU 143 HB2 -0.07 0.15 0.23 -0.04 1.64 1.91 1ogkA1 LEU 143 HB3 -0.09 -0.00 -0.01 -0.04 1.64 1.49 1ogkA1 LEU 143 HG -0.03 0.01 0.04 -0.04 1.64 1.62 1ogkA1 LEU 143 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1ogkA1 LEU 143 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1ogkA1 GLU 144 H -0.16 0.15 0.08 -0.55 8.60 8.12 1ogkA1 GLU 144 HA -0.28 0.14 -0.86 -0.75 4.29 2.53 1ogkA1 GLU 144 HB2 -0.12 0.03 0.25 -0.04 2.09 2.21 1ogkA1 GLU 144 HB3 -0.12 -0.04 0.08 -0.04 1.99 1.87 1ogkA1 GLU 144 HG2 -0.15 -0.02 -0.03 -0.04 2.34 2.10 1ogkA1 GLU 144 HG3 -0.19 0.08 -0.30 -0.04 2.34 1.89 1ogkA1 LEU 145 H -0.35 0.15 -1.40 -0.55 8.37 6.23 1ogkA1 LEU 145 HA -0.27 0.23 0.62 -0.75 4.35 4.18 1ogkA1 LEU 145 HB2 -0.30 0.10 -0.13 -0.04 1.64 1.27 1ogkA1 LEU 145 HB3 -0.25 -0.05 -0.01 -0.04 1.64 1.30 1ogkA1 LEU 145 HG -0.40 -0.03 -0.35 -0.04 1.64 0.81 1ogkA1 LEU 145 HD13 -0.68 -0.02 -0.07 -0.04 0.93 0.12 1ogkA1 LEU 145 HD23 -0.55 0.02 -0.12 -0.04 0.89 0.20 1ogkA1 MET 146 H -0.53 0.41 0.17 -0.55 8.47 7.98 1ogkA1 MET 146 HA -0.46 0.07 0.81 -0.75 4.52 4.19 1ogkA1 MET 146 HB2 -0.47 0.07 0.20 -0.04 2.15 1.91 1ogkA1 MET 146 HB3 -0.61 -0.09 0.03 -0.04 2.03 1.32 1ogkA1 MET 146 HG2 -0.26 0.09 0.09 -0.04 2.63 2.51 1ogkA1 MET 146 HG3 -0.13 -0.04 0.11 -0.04 2.56 2.46 1ogkA1 MET 146 HE3 -0.19 0.02 -0.10 -0.04 2.10 1.79 1ogkA1 PHE 147 H -0.50 0.17 0.15 -0.55 8.34 7.60 1ogkA1 PHE 147 HA -0.38 0.17 0.96 -0.75 4.62 4.62 1ogkA1 PHE 147 HB2 -0.21 0.15 0.18 -0.04 3.15 3.24 1ogkA1 PHE 147 HB3 -0.15 -0.07 0.01 -0.04 3.06 2.81 1ogkA1 PHE 147 HD2 -0.14 -0.03 -0.13 -0.04 7.28 6.93 1ogkA1 PHE 147 HE2 -0.10 0.11 -0.04 -0.04 7.38 7.31 1ogkA1 PHE 147 HZ -0.09 0.06 -0.08 -0.04 7.32 7.17 1ogkA1 PHE 148 H -0.08 0.23 0.15 -0.55 8.34 8.08 1ogkA1 PHE 148 HA 0.06 0.10 0.73 -0.75 4.62 4.76 1ogkA1 PHE 148 HB2 0.02 0.05 0.02 -0.04 3.15 3.19 1ogkA1 PHE 148 HB3 0.03 -0.08 0.10 -0.04 3.06 3.08 1ogkA1 PHE 148 HD2 -0.00 -0.00 -0.08 -0.04 7.28 7.16 1ogkA1 PHE 148 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.19 1ogkA1 PHE 148 HZ -0.07 -0.02 -0.14 -0.04 7.32 7.05 1ogkA1 PRO 149 HA 0.25 0.09 0.41 -0.51 4.44 4.68 1ogkA1 PRO 149 HB2 0.11 -0.04 0.02 -0.04 2.28 2.33 1ogkA1 PRO 149 HB3 0.10 0.12 0.11 -0.04 2.02 2.30 1ogkA1 PRO 149 HG2 0.10 -0.12 0.12 -0.04 2.03 2.09 1ogkA1 PRO 149 HG3 0.08 0.09 0.10 -0.04 2.03 2.26 1ogkA1 PRO 149 HD2 0.09 0.06 0.18 -0.04 3.68 3.97 1ogkA1 PRO 149 HD3 0.10 0.15 0.38 -0.04 3.65 4.25 1ogkA1 LEU 150 H 0.23 0.22 0.11 -0.55 8.37 8.39 1ogkA1 LEU 150 HA 0.20 0.19 0.16 -0.75 4.35 4.15 1ogkA1 LEU 150 HB2 0.29 -0.02 0.11 -0.04 1.64 1.98 1ogkA1 LEU 150 HB3 0.29 0.02 -0.00 -0.04 1.64 1.90 1ogkA1 LEU 150 HG 0.42 -0.01 0.04 -0.04 1.64 2.05 1ogkA1 LEU 150 HD13 0.13 0.02 -0.02 -0.04 0.93 1.02 1ogkA1 LEU 150 HD23 0.36 0.01 0.06 -0.04 0.89 1.27 1ogkA1 THR 151 H 0.16 0.00 -0.89 -0.55 8.28 7.01 1ogkA1 THR 151 HA 0.22 0.10 0.40 -0.75 4.39 4.35 1ogkA1 THR 151 HB 0.11 -0.03 -0.02 -0.04 4.32 4.34 1ogkA1 THR 151 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.12 1ogkA1 GLU 152 H 0.12 0.29 -0.11 -0.55 8.60 8.36 1ogkA1 GLU 152 HA 0.10 0.12 0.83 -0.75 4.29 4.59 1ogkA1 GLU 152 HB2 0.05 0.00 0.08 -0.04 2.09 2.18 1ogkA1 GLU 152 HB3 0.07 0.01 0.07 -0.04 1.99 2.10 1ogkA1 GLU 152 HG2 0.06 0.30 0.06 -0.04 2.34 2.72 1ogkA1 GLU 152 HG3 0.02 -0.33 -0.25 -0.04 2.34 1.75 1ogkA1 VAL 153 H 0.06 0.21 0.12 -0.55 8.24 8.08 1ogkA1 VAL 153 HA -0.36 0.11 0.18 -0.75 4.13 3.30 1ogkA1 VAL 153 HB 0.05 -0.08 0.08 -0.04 2.12 2.12 1ogkA1 VAL 153 HG13 0.13 0.05 -0.21 -0.04 0.97 0.89 1ogkA1 VAL 153 HG23 0.12 0.04 0.11 -0.04 0.95 1.18 1ogkA1 ALA 154 H -0.01 0.12 -0.04 -0.55 8.40 7.93 1ogkA1 ALA 154 HA -0.03 0.09 0.42 -0.75 4.34 4.06 1ogkA1 ALA 154 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 1ogkA1 SER 155 H -0.03 0.10 -0.27 -0.55 8.46 7.71 1ogkA1 SER 155 HA -0.05 0.03 0.40 -0.75 4.49 4.11 1ogkA1 SER 155 HB2 0.04 0.23 -0.03 -0.04 3.95 4.15 1ogkA1 SER 155 HB3 0.07 0.15 -0.41 -0.04 3.93 3.70 1ogkA1 ALA 156 H -0.11 0.35 -0.32 -0.55 8.40 7.77 1ogkA1 ALA 156 HA 0.07 0.04 0.47 -0.75 4.34 4.17 1ogkA1 ALA 156 HB3 -0.31 0.04 -0.01 -0.04 1.41 1.08 1ogkA1 VAL 157 H -0.12 0.65 0.04 -0.55 8.24 8.26 1ogkA1 VAL 157 HA -0.03 -0.01 0.33 -0.75 4.13 3.67 1ogkA1 VAL 157 HB -0.05 0.06 0.18 -0.04 2.12 2.27 1ogkA1 VAL 157 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 1ogkA1 VAL 157 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 1ogkA1 ALA 158 H -0.08 0.59 -0.18 -0.55 8.40 8.19 1ogkA1 ALA 158 HA -0.05 -0.02 0.17 -0.75 4.34 3.69 1ogkA1 ALA 158 HB3 -0.26 0.04 -0.05 -0.04 1.41 1.09 1ogkA1 THR 159 H 0.02 0.44 -0.21 -0.55 8.28 7.98 1ogkA1 THR 159 HA -0.03 0.23 0.47 -0.75 4.39 4.30 1ogkA1 THR 159 HB -0.15 0.14 0.32 -0.04 4.32 4.59 1ogkA1 THR 159 HG23 -0.74 -0.04 -0.12 -0.04 1.22 0.27 1ogkA1 PHE 160 H 0.11 0.80 -0.01 -0.55 8.34 8.68 1ogkA1 PHE 160 HA 0.06 -0.05 0.30 -0.75 4.62 4.17 1ogkA1 PHE 160 HB2 0.03 0.15 0.05 -0.04 3.15 3.34 1ogkA1 PHE 160 HB3 0.05 -0.06 0.02 -0.04 3.06 3.03 1ogkA1 PHE 160 HD2 0.08 0.03 0.02 -0.04 7.28 7.37 1ogkA1 PHE 160 HE2 0.13 -0.01 -0.02 -0.04 7.38 7.44 1ogkA1 PHE 160 HZ 0.12 -0.03 -0.01 -0.04 7.32 7.36 1ogkA1 ARG 161 H 0.08 0.68 -0.11 -0.55 8.46 8.56 1ogkA1 ARG 161 HA 0.07 -0.00 0.64 -0.75 4.34 4.29 1ogkA1 ARG 161 HB2 0.03 0.21 0.09 -0.04 1.90 2.20 1ogkA1 ARG 161 HB3 0.05 -0.05 -0.03 -0.04 1.80 1.73 1ogkA1 ARG 161 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1ogkA1 ARG 161 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 1ogkA1 ARG 161 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1ogkA1 ARG 161 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ogkA1 ASN 162 H 0.06 0.56 -0.26 -0.55 8.53 8.35 1ogkA1 ASN 162 HA 0.18 -0.02 0.44 -0.75 4.76 4.60 1ogkA1 ASN 162 HB2 0.01 0.35 0.27 -0.04 2.88 3.48 1ogkA1 ASN 162 HB3 0.03 -0.13 0.03 -0.04 2.79 2.68 1ogkA1 ASN 162 HD21 0.26 0.49 0.13 -0.04 7.03 7.86 1ogkA1 ASN 162 HD22 0.17 0.22 0.04 -0.04 7.74 8.13 1ogkA1 ILE 163 H 0.03 0.49 0.05 -0.55 8.25 8.26 1ogkA1 ILE 163 HA 0.08 0.01 0.66 -0.75 4.18 4.17 1ogkA1 ILE 163 HB 0.23 0.22 0.09 -0.04 1.89 2.39 1ogkA1 ILE 163 HG12 -0.12 0.18 0.02 -0.04 1.49 1.53 1ogkA1 ILE 163 HG13 0.15 -0.01 -0.01 -0.04 1.21 1.30 1ogkA1 ILE 163 HG23 0.20 -0.03 -0.14 -0.04 0.93 0.92 1ogkA1 ILE 163 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1ogkA1 ILE 164 H 0.12 0.42 -0.35 -0.55 8.25 7.89 1ogkA1 ILE 164 HA 0.11 -0.00 0.35 -0.75 4.18 3.88 1ogkA1 ILE 164 HB 0.08 0.22 0.19 -0.04 1.89 2.34 1ogkA1 ILE 164 HG12 0.11 -0.05 0.10 -0.04 1.49 1.61 1ogkA1 ILE 164 HG13 0.12 0.37 0.24 -0.04 1.21 1.90 1ogkA1 ILE 164 HG23 0.05 -0.03 0.03 -0.04 0.93 0.95 1ogkA1 ILE 164 HD13 0.05 -0.04 0.06 -0.04 0.88 0.91 1ogkA1 GLN 165 H 0.11 0.27 -0.57 -0.55 8.47 7.73 1ogkA1 GLN 165 HA 0.10 0.09 0.57 -0.75 4.36 4.36 1ogkA1 GLN 165 HB2 0.03 0.13 0.12 -0.04 2.15 2.38 1ogkA1 GLN 165 HB3 -0.31 -0.05 -0.03 -0.04 2.02 1.59 1ogkA1 GLN 165 HG2 0.11 0.25 -0.02 -0.04 2.40 2.71 1ogkA1 GLN 165 HG3 0.27 -0.01 -0.08 -0.04 2.39 2.54 1ogkA1 GLN 165 HE21 0.03 -0.01 -0.12 -0.04 6.97 6.82 1ogkA1 GLN 165 HE22 0.08 0.02 -0.20 -0.04 7.69 7.54 1ogkA1 LEU 166 H 0.12 0.34 -0.17 -0.55 8.37 8.11 1ogkA1 LEU 166 HA 0.14 0.08 0.41 -0.75 4.35 4.22 1ogkA1 LEU 166 HB2 0.08 0.08 0.25 -0.04 1.64 2.00 1ogkA1 LEU 166 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.47 1ogkA1 LEU 166 HG -0.01 -0.10 -0.03 -0.04 1.64 1.46 1ogkA1 LEU 166 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1ogkA1 LEU 166 HD23 -0.00 0.11 -0.09 -0.04 0.89 0.87 1ogkA1 ALA 167 H 0.05 0.55 -0.19 -0.55 8.40 8.25 1ogkA1 ALA 167 HA -0.16 -0.12 0.35 -0.75 4.34 3.66 1ogkA1 ALA 167 HB3 0.12 0.06 0.02 -0.04 1.41 1.57 1ogkA1 SER 168 H -0.02 0.41 -0.33 -0.55 8.46 7.98 1ogkA1 SER 168 HA -0.12 -0.01 0.40 -0.75 4.49 4.00 1ogkA1 SER 168 HB2 0.00 0.21 0.16 -0.04 3.95 4.28 1ogkA1 SER 168 HB3 -0.09 -0.02 -0.16 -0.04 3.93 3.62 1ogkA1 ILE 169 H -0.22 0.29 -0.77 -0.55 8.25 7.00 1ogkA1 ILE 169 HA -0.51 0.14 0.70 -0.75 4.18 3.75 1ogkA1 ILE 169 HB -0.04 -0.03 0.12 -0.04 1.89 1.90 1ogkA1 ILE 169 HG12 0.01 0.27 0.08 -0.04 1.49 1.80 1ogkA1 ILE 169 HG13 -0.06 0.09 -0.12 -0.04 1.21 1.08 1ogkA1 ILE 169 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 1ogkA1 ILE 169 HD13 0.11 -0.04 -0.03 -0.04 0.88 0.88 1ogkA1 TYR 170 H -0.63 0.62 -0.19 -0.55 8.29 7.54 1ogkA1 TYR 170 HA -0.75 -0.03 0.33 -0.75 4.56 3.35 1ogkA1 TYR 170 HB2 -0.04 0.14 0.05 -0.04 3.06 3.16 1ogkA1 TYR 170 HB3 -0.01 -0.07 0.13 -0.04 2.98 2.98 1ogkA1 TYR 170 HD2 0.07 0.03 -0.12 -0.04 7.15 7.09 1ogkA1 TYR 170 HE2 0.08 -0.06 -0.04 -0.04 6.85 6.79 1ogkA1 ARG 171 H -0.30 0.47 -0.16 -0.55 8.46 7.91 1ogkA1 ARG 171 HA -0.07 0.23 0.90 -0.75 4.34 4.65 1ogkA1 ARG 171 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 1ogkA1 ARG 171 HB3 -0.02 -0.15 0.12 -0.04 1.80 1.71 1ogkA1 ARG 171 HG2 -0.03 0.20 -0.31 -0.04 1.67 1.49 1ogkA1 ARG 171 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 1ogkA1 ARG 171 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 1ogkA1 ARG 171 HD3 0.02 0.15 -0.04 -0.04 3.22 3.32 1ogkA1 PHE 172 H -0.20 0.41 -0.28 -0.55 8.34 7.72 1ogkA1 PHE 172 HA 0.09 0.03 0.23 -0.75 4.62 4.22 1ogkA1 PHE 172 HB2 0.06 0.05 -0.04 -0.04 3.15 3.18 1ogkA1 PHE 172 HB3 0.05 0.22 0.06 -0.04 3.06 3.35 1ogkA1 PHE 172 HD2 0.14 0.07 -0.19 -0.04 7.28 7.26 1ogkA1 PHE 172 HE2 0.27 0.03 -0.12 -0.04 7.38 7.52 1ogkA1 PHE 172 HZ 0.43 0.22 0.08 -0.04 7.32 8.01 1ogkA1 ASP 173 H 0.16 0.20 -0.12 -0.55 8.40 8.10 1ogkA1 ASP 173 HA 0.08 0.07 0.43 -0.75 4.63 4.45 1ogkA1 ASP 173 HB2 0.04 0.03 0.02 -0.04 2.71 2.76 1ogkA1 ASP 173 HB3 0.08 0.08 0.09 -0.04 2.70 2.90 1ogkA1 LEU 174 H 0.04 0.39 -0.43 -0.55 8.37 7.82 1ogkA1 LEU 174 HA 0.00 0.14 0.71 -0.75 4.35 4.45 1ogkA1 LEU 174 HB2 -0.01 0.13 0.06 -0.04 1.64 1.78 1ogkA1 LEU 174 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 1ogkA1 LEU 174 HG -0.01 -0.07 -0.13 -0.04 1.64 1.40 1ogkA1 LEU 174 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1ogkA1 LEU 174 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1ogkA1 ILE 175 H 0.07 0.32 -0.06 -0.55 8.25 8.03 1ogkA1 ILE 175 HA 0.05 0.08 0.58 -0.75 4.18 4.14 1ogkA1 ILE 175 HB 0.18 0.11 0.11 -0.04 1.89 2.25 1ogkA1 ILE 175 HG12 0.09 -0.00 0.05 -0.04 1.49 1.58 1ogkA1 ILE 175 HG13 0.06 0.17 -0.03 -0.04 1.21 1.37 1ogkA1 ILE 175 HG23 0.17 -0.01 -0.07 -0.04 0.93 0.99 1ogkA1 ILE 175 HD13 0.16 -0.03 -0.12 -0.04 0.88 0.85 1ogkA1 THR 176 H 0.08 0.53 -0.17 -0.55 8.28 8.17 1ogkA1 THR 176 HA 0.03 0.05 0.53 -0.75 4.39 4.25 1ogkA1 THR 176 HB 0.04 0.10 0.10 -0.04 4.32 4.52 1ogkA1 THR 176 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1ogkA1 LYS 177 H 0.02 0.31 -0.26 -0.55 8.42 7.93 1ogkA1 LYS 177 HA -0.01 0.04 0.31 -0.75 4.32 3.91 1ogkA1 LYS 177 HB2 -0.01 0.07 0.17 -0.04 1.87 2.07 1ogkA1 LYS 177 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1ogkA1 LYS 177 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 1ogkA1 LYS 177 HG3 0.00 0.32 0.18 -0.04 1.46 1.92 1ogkA1 LYS 177 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1ogkA1 LYS 177 HD3 -0.02 0.00 0.02 -0.04 1.68 1.65 1ogkA1 LYS 177 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1ogkA1 LYS 177 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1ogkA1 GLY 178 H 0.01 0.46 -0.31 -0.55 8.43 8.04 1ogkA1 GLY 178 HA2 -0.01 0.05 0.51 -0.51 4.01 4.05 1ogkA1 GLY 178 HA3 -0.02 0.11 0.30 -0.51 4.01 3.88 1ogkA1 LEU 179 H 0.05 0.55 -0.24 -0.55 8.37 8.19 1ogkA1 LEU 179 HA 0.15 -0.00 0.34 -0.75 4.35 4.08 1ogkA1 LEU 179 HB2 0.06 0.10 0.21 -0.04 1.64 1.97 1ogkA1 LEU 179 HB3 0.11 -0.05 -0.00 -0.04 1.64 1.66 1ogkA1 LEU 179 HG 0.15 0.13 0.11 -0.04 1.64 1.99 1ogkA1 LEU 179 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1ogkA1 LEU 179 HD23 0.33 -0.01 0.05 -0.04 0.89 1.22 1ogkA1 LEU 180 H 0.02 0.55 -0.22 -0.55 8.37 8.18 1ogkA1 LEU 180 HA -0.00 -0.06 0.41 -0.75 4.35 3.94 1ogkA1 LEU 180 HB2 -0.01 0.19 0.06 -0.04 1.64 1.84 1ogkA1 LEU 180 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1ogkA1 LEU 180 HG -0.04 0.08 0.01 -0.04 1.64 1.66 1ogkA1 LEU 180 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1ogkA1 LEU 180 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 1ogkA1 LEU 181 H 0.04 0.34 -0.46 -0.55 8.37 7.74 1ogkA1 LEU 181 HA -0.01 0.03 0.57 -0.75 4.35 4.18 1ogkA1 LEU 181 HB2 0.09 0.14 0.26 -0.04 1.64 2.09 1ogkA1 LEU 181 HB3 0.29 -0.05 -0.02 -0.04 1.64 1.82 1ogkA1 LEU 181 HG 0.06 -0.06 0.02 -0.04 1.64 1.62 1ogkA1 LEU 181 HD13 0.00 0.06 -0.01 -0.04 0.93 0.94 1ogkA1 LEU 181 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 1ogkA1 ALA 182 H 0.13 0.72 0.08 -0.55 8.40 8.78 1ogkA1 ALA 182 HA 0.29 -0.04 0.33 -0.75 4.34 4.17 1ogkA1 ALA 182 HB3 0.24 0.05 0.13 -0.04 1.41 1.79 1ogkA1 ALA 183 H 0.11 0.41 -0.48 -0.55 8.40 7.89 1ogkA1 ALA 183 HA 0.24 -0.02 0.23 -0.75 4.34 4.04 1ogkA1 ALA 183 HB3 0.08 0.06 0.10 -0.04 1.41 1.61 1ogkA1 GLN 184 H -0.00 0.54 -0.00 -0.55 8.47 8.46 1ogkA1 GLN 184 HA -0.02 -0.07 0.55 -0.75 4.36 4.07 1ogkA1 GLN 184 HB2 -0.05 0.18 0.26 -0.04 2.15 2.50 1ogkA1 GLN 184 HB3 -0.12 0.05 0.14 -0.04 2.02 2.05 1ogkA1 GLN 184 HG2 -0.06 -0.05 0.02 -0.04 2.40 2.28 1ogkA1 GLN 184 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.30 1ogkA1 GLN 184 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.78 1ogkA1 GLN 184 HE22 -0.15 0.01 -0.15 -0.04 7.69 7.36 1ogkA1 ASP 185 H -0.18 0.58 -0.18 -0.55 8.40 8.08 1ogkA1 ASP 185 HA -0.21 0.03 0.55 -0.75 4.63 4.24 1ogkA1 ASP 185 HB2 -1.00 -0.02 0.05 -0.04 2.71 1.70 1ogkA1 ASP 185 HB3 -0.20 0.26 0.14 -0.04 2.70 2.86 1ogkA1 LEU 186 H 0.04 0.43 -0.12 -0.55 8.37 8.17 1ogkA1 LEU 186 HA 0.05 0.05 0.56 -0.75 4.35 4.26 1ogkA1 LEU 186 HB2 0.14 0.08 0.11 -0.04 1.64 1.93 1ogkA1 LEU 186 HB3 0.08 -0.05 0.09 -0.04 1.64 1.72 1ogkA1 LEU 186 HG 0.13 -0.06 -0.07 -0.04 1.64 1.60 1ogkA1 LEU 186 HD13 0.13 -0.00 -0.10 -0.04 0.93 0.92 1ogkA1 LEU 186 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1ogkA1 ASP 187 H 0.03 0.28 -0.61 -0.55 8.40 7.56 1ogkA1 ASP 187 HA 0.04 0.01 0.26 -0.75 4.63 4.18 1ogkA1 ASP 187 HB2 0.03 0.01 -0.29 -0.04 2.71 2.42 1ogkA1 ASP 187 HB3 0.04 0.00 0.19 -0.04 2.70 2.90 1ogkA1 PHE 188 H 0.14 0.51 -0.08 -0.55 8.34 8.36 1ogkA1 PHE 188 HA 0.02 0.14 0.56 -0.75 4.62 4.59 1ogkA1 PHE 188 HB2 0.01 0.10 -0.11 -0.04 3.15 3.10 1ogkA1 PHE 188 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 1ogkA1 PHE 188 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 1ogkA1 PHE 188 HE2 -0.05 0.02 -0.11 -0.04 7.38 7.19 1ogkA1 PHE 188 HZ -0.41 0.01 -0.16 -0.04 7.32 6.72 1ogkA1 ASN 189 H 0.13 0.24 0.06 -0.55 8.53 8.40 1ogkA1 ASN 189 HA -0.12 0.09 0.37 -0.75 4.76 4.34 1ogkA1 ASN 189 HB2 0.02 0.08 0.04 -0.04 2.88 2.98 1ogkA1 ASN 189 HB3 0.04 0.05 0.17 -0.04 2.79 3.01 1ogkA1 ASN 189 HD21 0.03 0.16 -0.19 -0.04 7.03 6.99 1ogkA1 ASN 189 HD22 0.04 0.11 -0.08 -0.04 7.74 7.78 1ogkA1 LEU 190 H -0.42 0.44 0.23 -0.55 8.37 8.07 1ogkA1 LEU 190 HA -1.14 0.04 -0.02 -0.75 4.35 2.47 1ogkA1 LEU 190 HB2 -0.43 0.10 0.05 -0.04 1.64 1.32 1ogkA1 LEU 190 HB3 -0.21 -0.00 0.04 -0.04 1.64 1.42 1ogkA1 LEU 190 HG -0.00 -0.00 -0.11 -0.04 1.64 1.49 1ogkA1 LEU 190 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 1ogkA1 LEU 190 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 1ogkA1 VAL 191 H -0.15 0.12 -0.11 -0.55 8.24 7.55 1ogkA1 VAL 191 HA -0.14 0.12 0.46 -0.75 4.13 3.82 1ogkA1 VAL 191 HB -0.14 0.05 0.01 -0.04 2.12 1.99 1ogkA1 VAL 191 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 1ogkA1 VAL 191 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.74 1ogkA1 GLY 192 H -0.09 0.06 -0.22 -0.55 8.43 7.63 1ogkA1 GLY 192 HA2 -0.12 0.07 0.51 -0.51 4.01 3.96 1ogkA1 GLY 192 HA3 -0.04 0.13 0.29 -0.51 4.01 3.88 1ogkA1 TYR 193 H -0.03 0.52 -0.18 -0.55 8.29 8.04 1ogkA1 TYR 193 HA -0.11 -0.00 0.10 -0.75 4.56 3.79 1ogkA1 TYR 193 HB2 -0.01 -0.00 -0.03 -0.04 3.06 2.98 1ogkA1 TYR 193 HB3 -0.12 0.10 -0.01 -0.04 2.98 2.91 1ogkA1 TYR 193 HD2 -0.20 0.03 -0.18 -0.04 7.15 6.76 1ogkA1 TYR 193 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.64 1ogkA1 TYR 194 H 0.00 0.39 -0.32 -0.55 8.29 7.81 1ogkA1 TYR 194 HA -0.17 0.02 0.35 -0.75 4.56 4.00 1ogkA1 TYR 194 HB2 -0.16 0.02 0.05 -0.04 3.06 2.93 1ogkA1 TYR 194 HB3 -0.28 0.04 0.09 -0.04 2.98 2.80 1ogkA1 TYR 194 HD2 -0.37 0.02 -0.17 -0.04 7.15 6.59 1ogkA1 TYR 194 HE2 -0.42 0.01 -0.06 -0.04 6.85 6.33 1ogkA1 VAL 195 H -0.26 0.61 -0.15 -0.55 8.24 7.89 1ogkA1 VAL 195 HA -0.29 0.05 0.57 -0.75 4.13 3.70 1ogkA1 VAL 195 HB -0.38 0.12 0.21 -0.04 2.12 2.03 1ogkA1 VAL 195 HG13 -0.15 -0.04 -0.03 -0.04 0.97 0.72 1ogkA1 VAL 195 HG23 -1.34 0.04 0.03 -0.04 0.95 -0.36 1ogkA1 ALA 196 H -0.23 0.61 0.00 -0.55 8.40 8.23 1ogkA1 ALA 196 HA -0.18 0.03 0.32 -0.75 4.34 3.75 1ogkA1 ALA 196 HB3 -0.21 0.02 0.01 -0.04 1.41 1.19 1ogkA1 LYS 197 H -0.49 0.64 -0.19 -0.55 8.42 7.82 1ogkA1 LYS 197 HA -0.37 -0.03 0.32 -0.75 4.32 3.48 1ogkA1 LYS 197 HB2 -0.84 0.07 0.09 -0.04 1.87 1.14 1ogkA1 LYS 197 HB3 -0.42 0.11 0.02 -0.04 1.79 1.45 1ogkA1 LYS 197 HG2 -0.24 -0.00 -0.07 -0.04 1.46 1.10 1ogkA1 LYS 197 HG3 -0.26 -0.07 0.02 -0.04 1.46 1.11 1ogkA1 LYS 197 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1ogkA1 LYS 197 HD3 0.06 0.03 -0.09 -0.04 1.68 1.64 1ogkA1 LYS 197 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1ogkA1 LYS 197 HE3 -0.08 0.02 -0.06 -0.04 2.99 2.84 1ogkA1 TYR 198 H -0.28 0.27 -0.57 -0.55 8.29 7.17 1ogkA1 TYR 198 HA -0.34 0.02 0.46 -0.75 4.56 3.95 1ogkA1 TYR 198 HB2 -0.47 0.04 0.13 -0.04 3.06 2.72 1ogkA1 TYR 198 HB3 -0.30 0.07 0.26 -0.04 2.98 2.97 1ogkA1 TYR 198 HD2 -0.12 0.03 -0.12 -0.04 7.15 6.90 1ogkA1 TYR 198 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1ogkA1 THR 199 H -0.18 0.59 -0.16 -0.55 8.28 7.99 1ogkA1 THR 199 HA -0.34 0.01 0.35 -0.75 4.39 3.66 1ogkA1 THR 199 HB -0.33 0.17 0.14 -0.04 4.32 4.26 1ogkA1 THR 199 HG23 -0.86 -0.01 0.10 -0.04 1.22 0.42 1ogkA1 LEU 200 H -0.38 0.36 -0.34 -0.55 8.37 7.46 1ogkA1 LEU 200 HA -0.53 0.05 0.62 -0.75 4.35 3.74 1ogkA1 LEU 200 HB2 -0.49 0.03 0.04 -0.04 1.64 1.18 1ogkA1 LEU 200 HB3 -0.37 0.09 0.11 -0.04 1.64 1.43 1ogkA1 LEU 200 HG -0.36 0.01 -0.24 -0.04 1.64 1.02 1ogkA1 LEU 200 HD13 -1.08 -0.01 0.03 -0.04 0.93 -0.17 1ogkA1 LEU 200 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.51 1ogkA1 ASN 201 H -0.37 0.44 -0.04 -0.55 8.53 8.01 1ogkA1 ASN 201 HA -0.31 -0.01 0.39 -0.75 4.76 4.07 1ogkA1 ASN 201 HB2 -0.46 0.21 0.17 -0.04 2.88 2.76 1ogkA1 ASN 201 HB3 -0.42 -0.00 -0.06 -0.04 2.79 2.27 1ogkA1 ASN 201 HD21 -0.24 -0.08 -0.00 -0.04 7.03 6.67 1ogkA1 ASN 201 HD22 -0.30 0.40 0.13 -0.04 7.74 7.93 1ogkA1 GLN 202 H -0.48 0.31 -0.49 -0.55 8.47 7.26 1ogkA1 GLN 202 HA -0.37 0.03 0.45 -0.75 4.36 3.72 1ogkA1 GLN 202 HB2 -0.22 0.26 0.11 -0.04 2.15 2.27 1ogkA1 GLN 202 HB3 -0.08 -0.06 -0.02 -0.04 2.02 1.82 1ogkA1 GLN 202 HG2 -0.75 0.22 0.04 -0.04 2.40 1.87 1ogkA1 GLN 202 HG3 -0.21 -0.05 0.03 -0.04 2.39 2.12 1ogkA1 GLN 202 HE21 -0.33 -0.03 -0.04 -0.04 6.97 6.54 1ogkA1 GLN 202 HE22 -0.61 0.03 -0.10 -0.04 7.69 6.97 1ogkA1 ILE 203 H -0.24 0.38 -0.11 -0.55 8.25 7.73 1ogkA1 ILE 203 HA -0.04 -0.04 0.44 -0.75 4.18 3.78 1ogkA1 ILE 203 HB -0.25 0.14 0.22 -0.04 1.89 1.96 1ogkA1 ILE 203 HG12 0.20 -0.07 0.06 -0.04 1.49 1.64 1ogkA1 ILE 203 HG13 0.04 0.07 0.14 -0.04 1.21 1.42 1ogkA1 ILE 203 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1ogkA1 ILE 203 HD13 -0.22 -0.04 -0.04 -0.04 0.88 0.54 1ogkA1 ARG 204 H -0.24 0.39 -0.23 -0.55 8.46 7.82 1ogkA1 ARG 204 HA -0.11 0.02 0.00 -0.75 4.34 3.50 1ogkA1 ARG 204 HB2 -0.21 0.03 0.01 -0.04 1.90 1.69 1ogkA1 ARG 204 HB3 -0.12 -0.02 0.03 -0.04 1.80 1.65 1ogkA1 ARG 204 HG2 -0.15 -0.03 -0.07 -0.04 1.67 1.37 1ogkA1 ARG 204 HG3 -0.19 -0.05 -0.16 -0.04 1.67 1.23 1ogkA1 ARG 204 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.06 1ogkA1 ARG 204 HD3 -0.05 0.02 0.02 -0.04 3.22 3.16 1ogkA1 GLN 205 H -0.29 0.28 -0.46 -0.55 8.47 7.45 1ogkA1 GLN 205 HA -0.16 0.04 0.72 -0.75 4.36 4.20 1ogkA1 GLN 205 HB2 -0.31 0.01 0.16 -0.04 2.15 1.97 1ogkA1 GLN 205 HB3 -0.34 -0.07 0.07 -0.04 2.02 1.64 1ogkA1 GLN 205 HG2 -1.43 -0.06 0.00 -0.04 2.40 0.87 1ogkA1 GLN 205 HG3 -0.63 0.41 0.13 -0.04 2.39 2.27 1ogkA1 GLN 205 HE21 -0.60 -0.05 -0.07 -0.04 6.97 6.21 1ogkA1 GLN 205 HE22 -0.82 0.02 -0.10 -0.04 7.69 6.75 1ogkA1 LEU 206 H -0.13 0.29 0.00 -0.55 8.37 7.98 1ogkA1 LEU 206 HA -0.04 0.02 0.19 -0.75 4.35 3.77 1ogkA1 LEU 206 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 1ogkA1 LEU 206 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.58 1ogkA1 LEU 206 HG -0.09 0.32 0.14 -0.04 1.64 1.97 1ogkA1 LEU 206 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.82 1ogkA1 LEU 206 HD23 -0.08 -0.05 0.00 -0.04 0.89 0.72 1ogkA1 GLU 222 HA 0.03 -0.05 0.18 -0.75 4.29 3.70 1ogkA1 GLU 222 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1ogkA1 GLU 222 HB3 0.01 0.01 0.01 -0.04 1.99 1.99 1ogkA1 GLU 222 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.27 1ogkA1 GLU 222 HG3 -0.02 -0.00 -0.33 -0.04 2.34 1.95 1ogkA1 ASP 223 H 0.07 0.25 0.09 -0.55 8.40 8.26 1ogkA1 ASP 223 HA 0.11 0.09 0.48 -0.75 4.63 4.56 1ogkA1 ASP 223 HB2 0.10 -0.04 0.16 -0.04 2.71 2.89 1ogkA1 ASP 223 HB3 0.21 0.02 0.02 -0.04 2.70 2.90 1ogkA1 ASN 224 H 0.12 0.17 -0.12 -0.55 8.53 8.15 1ogkA1 ASN 224 HA 0.18 0.01 0.31 -0.75 4.76 4.51 1ogkA1 ASN 224 HB2 0.16 0.04 0.05 -0.04 2.88 3.08 1ogkA1 ASN 224 HB3 0.24 0.03 -0.10 -0.04 2.79 2.93 1ogkA1 ASN 224 HD21 0.04 0.00 -0.06 -0.04 7.03 6.98 1ogkA1 ASN 224 HD22 0.35 0.01 -0.08 -0.04 7.74 7.97 1ogkA1 GLU 225 H 0.11 0.17 -0.31 -0.55 8.60 8.02 1ogkA1 GLU 225 HA 0.16 -0.02 0.44 -0.75 4.29 4.11 1ogkA1 GLU 225 HB2 0.04 0.27 0.16 -0.04 2.09 2.51 1ogkA1 GLU 225 HB3 0.03 0.00 -0.08 -0.04 1.99 1.91 1ogkA1 GLU 225 HG2 0.03 -0.07 0.04 -0.04 2.34 2.31 1ogkA1 GLU 225 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1ogkA1 LEU 226 H 0.05 0.47 -0.03 -0.55 8.37 8.31 1ogkA1 LEU 226 HA 0.01 0.02 0.48 -0.75 4.35 4.11 1ogkA1 LEU 226 HB2 -0.01 0.16 0.15 -0.04 1.64 1.89 1ogkA1 LEU 226 HB3 -0.09 -0.02 -0.12 -0.04 1.64 1.38 1ogkA1 LEU 226 HG -0.11 -0.04 0.04 -0.04 1.64 1.49 1ogkA1 LEU 226 HD13 -0.59 -0.00 -0.02 -0.04 0.93 0.28 1ogkA1 LEU 226 HD23 -0.17 0.00 0.01 -0.04 0.89 0.69 1ogkA1 LEU 227 H 0.14 0.49 -0.13 -0.55 8.37 8.31 1ogkA1 LEU 227 HA 0.08 0.05 0.42 -0.75 4.35 4.15 1ogkA1 LEU 227 HB2 0.07 0.15 0.11 -0.04 1.64 1.93 1ogkA1 LEU 227 HB3 -0.13 -0.07 -0.08 -0.04 1.64 1.32 1ogkA1 LEU 227 HG 0.14 0.11 -0.22 -0.04 1.64 1.63 1ogkA1 LEU 227 HD13 -0.17 -0.02 -0.13 -0.04 0.93 0.57 1ogkA1 LEU 227 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1ogkA1 HIS 228 H 0.22 0.53 -0.18 -0.55 8.41 8.44 1ogkA1 HIS 228 HA 0.19 -0.02 0.30 -0.75 4.63 4.34 1ogkA1 HIS 228 HB2 0.12 0.18 0.15 -0.04 3.26 3.68 1ogkA1 HIS 228 HB3 0.11 -0.02 -0.00 -0.04 3.20 3.25 1ogkA1 HIS 228 HD2 0.18 0.02 -0.13 -0.04 6.97 6.99 1ogkA1 HIS 228 HE1 0.16 -0.04 -0.06 -0.04 7.75 7.76 1ogkA1 GLU 229 H 0.14 0.38 -0.27 -0.55 8.60 8.31 1ogkA1 GLU 229 HA 0.09 0.01 0.49 -0.75 4.29 4.12 1ogkA1 GLU 229 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 1ogkA1 GLU 229 HB3 0.04 0.00 -0.02 -0.04 1.99 1.97 1ogkA1 GLU 229 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 1ogkA1 GLU 229 HG3 0.06 0.05 0.05 -0.04 2.34 2.46 1ogkA1 CYS 230 H 0.07 0.43 -0.31 -0.55 8.50 8.14 1ogkA1 CYS 230 HA 0.05 0.07 0.61 -0.75 4.58 4.56 1ogkA1 CYS 230 HB2 0.02 0.08 0.07 -0.04 2.97 3.10 1ogkA1 CYS 230 HB3 0.03 -0.05 -0.04 -0.04 2.97 2.87 1ogkA1 VAL 231 H 0.08 0.34 -0.21 -0.55 8.24 7.89 1ogkA1 VAL 231 HA 0.03 -0.02 0.26 -0.75 4.13 3.65 1ogkA1 VAL 231 HB 0.14 0.13 0.06 -0.04 2.12 2.40 1ogkA1 VAL 231 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.94 1ogkA1 VAL 231 HG23 0.07 0.05 -0.03 -0.04 0.95 0.99 1ogkA1 GLN 232 H 0.08 0.23 -0.39 -0.55 8.47 7.84 1ogkA1 GLN 232 HA 0.06 0.02 0.37 -0.75 4.36 4.06 1ogkA1 GLN 232 HB2 0.06 0.21 0.08 -0.04 2.15 2.46 1ogkA1 GLN 232 HB3 0.05 -0.07 -0.02 -0.04 2.02 1.94 1ogkA1 GLN 232 HG2 0.10 0.23 0.12 -0.04 2.40 2.80 1ogkA1 GLN 232 HG3 0.06 -0.04 0.04 -0.04 2.39 2.42 1ogkA1 GLN 232 HE21 0.04 -0.04 -0.00 -0.04 6.97 6.93 1ogkA1 GLN 232 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 1ogkA1 SER 233 H 0.05 0.30 -0.25 -0.55 8.46 8.01 1ogkA1 SER 233 HA 0.04 -0.03 0.33 -0.75 4.49 4.08 1ogkA1 SER 233 HB2 0.04 -0.08 0.10 -0.04 3.95 3.97 1ogkA1 SER 233 HB3 0.04 0.01 0.13 -0.04 3.93 4.08 1ogkA1 VAL 234 H 0.05 0.40 -0.86 -0.55 8.24 7.28 1ogkA1 VAL 234 HA 0.06 0.03 0.81 -0.75 4.13 4.27 1ogkA1 VAL 234 HB 0.06 0.10 0.02 -0.04 2.12 2.27 1ogkA1 VAL 234 HG13 0.11 0.01 -0.07 -0.04 0.97 0.97 1ogkA1 VAL 234 HG23 0.07 -0.00 -0.22 -0.04 0.95 0.76 1ogkA1 SER 235 H 0.06 0.00 0.13 -0.55 8.46 8.11 1ogkA1 SER 235 HA 0.04 0.25 0.36 -0.75 4.49 4.39 1ogkA1 SER 235 HB2 0.04 0.14 0.10 -0.04 3.95 4.19 1ogkA1 SER 235 HB3 0.05 -0.26 0.04 -0.04 3.93 3.72 1ogkA1 VAL 236 H 0.03 0.16 0.17 -0.55 8.24 8.06 1ogkA1 VAL 236 HA 0.03 0.17 0.66 -0.75 4.13 4.23 1ogkA1 VAL 236 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1ogkA1 VAL 236 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 1ogkA1 VAL 236 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1ogkA1 GLU 237 H 0.03 0.10 0.08 -0.55 8.60 8.25 1ogkA1 GLU 237 HA 0.02 0.13 0.39 -0.75 4.29 4.08 1ogkA1 GLU 237 HB2 0.02 0.04 0.00 -0.04 2.09 2.11 1ogkA1 GLU 237 HB3 0.02 0.08 0.09 -0.04 1.99 2.13 1ogkA1 GLU 237 HG2 0.02 -0.06 0.14 -0.04 2.34 2.40 1ogkA1 GLU 237 HG3 0.02 -0.03 0.11 -0.04 2.34 2.39 1ogkA1 ASP 238 H 0.05 -0.01 -0.43 -0.55 8.40 7.46 1ogkA1 ASP 238 HA 0.06 0.07 0.29 -0.75 4.63 4.29 1ogkA1 ASP 238 HB2 0.08 -0.02 0.02 -0.04 2.71 2.75 1ogkA1 ASP 238 HB3 0.09 0.08 -0.13 -0.04 2.70 2.70 1ogkA1 VAL 239 H 0.13 0.35 -0.21 -0.55 8.24 7.96 1ogkA1 VAL 239 HA 0.37 0.05 0.25 -0.75 4.13 4.05 1ogkA1 VAL 239 HB 0.42 -0.01 -0.03 -0.04 2.12 2.47 1ogkA1 VAL 239 HG13 0.16 0.06 -0.05 -0.04 0.97 1.10 1ogkA1 VAL 239 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 1ogkA1 LEU 240 H 0.11 0.21 -0.70 -0.55 8.37 7.44 1ogkA1 LEU 240 HA 0.03 0.13 0.78 -0.75 4.35 4.53 1ogkA1 LEU 240 HB2 0.03 0.12 0.02 -0.04 1.64 1.77 1ogkA1 LEU 240 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1ogkA1 LEU 240 HG -0.01 0.02 -0.01 -0.04 1.64 1.59 1ogkA1 LEU 240 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 1ogkA1 LEU 240 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 1ogkA1 ASN 241 H 0.06 0.35 0.01 -0.55 8.53 8.41 1ogkA1 ASN 241 HA 0.00 -0.00 0.52 -0.75 4.76 4.53 1ogkA1 ASN 241 HB2 0.03 0.14 0.13 -0.04 2.88 3.13 1ogkA1 ASN 241 HB3 0.05 -0.02 0.16 -0.04 2.79 2.94 1ogkA1 ASN 241 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 1ogkA1 ASN 241 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 1ogkA1 GLU 242 H -0.03 0.17 0.29 -0.55 8.60 8.49 1ogkA1 GLU 242 HA 0.11 -0.02 0.44 -0.75 4.29 4.07 1ogkA1 GLU 242 HB2 -0.04 0.02 0.25 -0.04 2.09 2.28 1ogkA1 GLU 242 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 1ogkA1 GLU 242 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 1ogkA1 GLU 242 HG3 -0.02 -0.06 0.09 -0.04 2.34 2.31 1ogkA1 GLY 243 H 0.18 0.14 0.15 -0.55 8.43 8.36 1ogkA1 GLY 243 HA2 -0.03 0.04 0.41 -0.51 4.01 3.92 1ogkA1 GLY 243 HA3 -0.00 0.20 0.96 -0.51 4.01 4.65 1ogkA1 THR 244 H 0.00 0.21 -0.04 -0.55 8.28 7.90 1ogkA1 THR 244 HA -0.06 0.03 0.30 -0.75 4.39 3.90 1ogkA1 THR 244 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 1ogkA1 THR 244 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 1ogkA1 TYR 245 H 0.04 0.19 -0.51 -0.55 8.29 7.47 1ogkA1 TYR 245 HA -0.07 0.10 0.04 -0.75 4.56 3.88 1ogkA1 TYR 245 HB2 -0.19 0.25 -0.19 -0.04 3.06 2.90 1ogkA1 TYR 245 HB3 -0.11 0.11 -0.45 -0.04 2.98 2.49 1ogkA1 TYR 245 HD2 -0.94 -0.03 -0.13 -0.04 7.15 6.02 1ogkA1 TYR 245 HE2 -0.56 0.01 -0.03 -0.04 6.85 6.23 1ogkA1 LEU 246 H -1.07 0.22 -0.04 -0.55 8.37 6.94 1ogkA1 LEU 246 HA -0.64 0.07 0.45 -0.75 4.35 3.48 1ogkA1 LEU 246 HB2 -1.06 0.02 0.08 -0.04 1.64 0.64 1ogkA1 LEU 246 HB3 -0.45 0.03 -0.02 -0.04 1.64 1.17 1ogkA1 LEU 246 HG -0.21 -0.08 0.04 -0.04 1.64 1.35 1ogkA1 LEU 246 HD13 -0.47 0.05 -0.09 -0.04 0.93 0.37 1ogkA1 LEU 246 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.70 1ogkA1 LYS 247 H -0.22 0.21 -0.31 -0.55 8.42 7.55 1ogkA1 LYS 247 HA -0.07 0.09 0.64 -0.75 4.32 4.23 1ogkA1 LYS 247 HB2 -0.09 -0.02 0.08 -0.04 1.87 1.79 1ogkA1 LYS 247 HB3 -0.05 0.18 0.13 -0.04 1.79 2.00 1ogkA1 LYS 247 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1ogkA1 LYS 247 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1ogkA1 LYS 247 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1ogkA1 LYS 247 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 1ogkA1 LYS 247 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1ogkA1 LYS 247 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1ogkA1 ALA 248 H -0.01 0.45 -0.14 -0.55 8.40 8.15 1ogkA1 ALA 248 HA 0.09 0.04 0.30 -0.75 4.34 4.01 1ogkA1 ALA 248 HB3 0.15 0.02 -0.04 -0.04 1.41 1.51 1ogkA1 TRP 249 H 0.27 0.64 -0.01 -0.55 7.97 8.33 1ogkA1 TRP 249 HA 0.05 0.02 0.48 -0.75 4.62 4.40 1ogkA1 TRP 249 HB2 0.02 0.06 0.07 -0.04 3.23 3.34 1ogkA1 TRP 249 HB3 0.05 -0.04 -0.03 -0.04 3.23 3.17 1ogkA1 TRP 249 HD1 0.09 -0.14 -0.05 -0.04 7.22 7.08 1ogkA1 TRP 249 HE1 0.12 0.34 0.07 -0.04 10.20 10.69 1ogkA1 TRP 249 HE3 0.05 -0.00 -0.06 -0.04 7.59 7.53 1ogkA1 TRP 249 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.36 1ogkA1 TRP 249 HZ3 0.07 0.05 -0.16 -0.04 7.13 7.05 1ogkA1 TRP 249 HH2 0.04 0.01 -0.11 -0.04 7.19 7.08 1ogkA1 GLU 250 H 0.17 0.40 -0.38 -0.55 8.60 8.24 1ogkA1 GLU 250 HA 0.23 -0.00 0.49 -0.75 4.29 4.26 1ogkA1 GLU 250 HB2 0.01 0.19 0.16 -0.04 2.09 2.42 1ogkA1 GLU 250 HB3 -0.05 -0.06 -0.02 -0.04 1.99 1.82 1ogkA1 GLU 250 HG2 0.05 -0.08 0.02 -0.04 2.34 2.30 1ogkA1 GLU 250 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 1ogkA1 LYS 251 H 0.11 0.36 -0.34 -0.55 8.42 7.99 1ogkA1 LYS 251 HA 0.08 0.02 0.44 -0.75 4.32 4.10 1ogkA1 LYS 251 HB2 0.06 0.02 0.07 -0.04 1.87 1.98 1ogkA1 LYS 251 HB3 0.08 0.13 0.09 -0.04 1.79 2.05 1ogkA1 LYS 251 HG2 0.06 -0.01 -0.19 -0.04 1.46 1.28 1ogkA1 LYS 251 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 1ogkA1 LYS 251 HD2 0.05 0.01 -0.10 -0.04 1.69 1.62 1ogkA1 LYS 251 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 1ogkA1 LYS 251 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1ogkA1 LYS 251 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1ogkA1 ILE 252 H 0.12 0.42 -0.15 -0.55 8.25 8.08 1ogkA1 ILE 252 HA 0.05 0.12 0.43 -0.75 4.18 4.03 1ogkA1 ILE 252 HB 0.03 0.07 0.13 -0.04 1.89 2.08 1ogkA1 ILE 252 HG12 0.04 0.13 -0.05 -0.04 1.49 1.57 1ogkA1 ILE 252 HG13 0.08 0.14 0.05 -0.04 1.21 1.44 1ogkA1 ILE 252 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1ogkA1 ILE 252 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1ogkA1 ALA 253 H 0.10 0.65 -0.06 -0.55 8.40 8.55 1ogkA1 ALA 253 HA -0.15 -0.01 0.38 -0.75 4.34 3.81 1ogkA1 ALA 253 HB3 0.23 0.04 0.07 -0.04 1.41 1.70 1ogkA1 CYS 254 H 0.21 0.42 -0.56 -0.55 8.50 8.02 1ogkA1 CYS 254 HA 0.56 -0.00 0.36 -0.75 4.58 4.74 1ogkA1 CYS 254 HB2 0.33 0.04 0.08 -0.04 2.97 3.37 1ogkA1 CYS 254 HB3 0.17 0.18 0.13 -0.04 2.97 3.42 1ogkA1 SER 255 H 0.09 0.45 -0.15 -0.55 8.46 8.32 1ogkA1 SER 255 HA 0.09 0.01 0.56 -0.75 4.49 4.39 1ogkA1 SER 255 HB2 0.05 0.15 0.18 -0.04 3.95 4.28 1ogkA1 SER 255 HB3 0.06 -0.08 0.06 -0.04 3.93 3.92 1ogkA1 VAL 256 H -0.03 0.43 -0.26 -0.55 8.24 7.83 1ogkA1 VAL 256 HA 0.12 0.05 0.55 -0.75 4.13 4.09 1ogkA1 VAL 256 HB -0.34 0.12 0.15 -0.04 2.12 2.01 1ogkA1 VAL 256 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 1ogkA1 VAL 256 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.84 1ogkA1 PHE 257 H -0.30 0.60 0.06 -0.55 8.34 8.14 1ogkA1 PHE 257 HA 0.02 -0.03 0.36 -0.75 4.62 4.21 1ogkA1 PHE 257 HB2 0.05 0.10 0.15 -0.04 3.15 3.41 1ogkA1 PHE 257 HB3 0.01 0.04 -0.07 -0.04 3.06 2.99 1ogkA1 PHE 257 HD2 -0.04 -0.06 -0.02 -0.04 7.28 7.11 1ogkA1 PHE 257 HE2 -0.43 -0.04 -0.06 -0.04 7.38 6.81 1ogkA1 PHE 257 HZ -0.24 -0.01 -0.02 -0.04 7.32 7.01 1ogkA1 ASP 258 H 0.23 0.53 -0.20 -0.55 8.40 8.41 1ogkA1 ASP 258 HA 0.12 0.02 0.51 -0.75 4.63 4.52 1ogkA1 ASP 258 HB2 0.10 0.05 0.12 -0.04 2.71 2.94 1ogkA1 ASP 258 HB3 0.08 -0.05 -0.05 -0.04 2.70 2.64 1ogkA1 ALA 259 H 0.11 0.41 -0.19 -0.55 8.40 8.19 1ogkA1 ALA 259 HA 0.00 -0.04 0.38 -0.75 4.34 3.93 1ogkA1 ALA 259 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 1ogkA1 PHE 260 H 0.29 0.40 -0.32 -0.55 8.34 8.15 1ogkA1 PHE 260 HA 0.00 0.08 0.63 -0.75 4.62 4.58 1ogkA1 PHE 260 HB2 0.01 -0.01 0.01 -0.04 3.15 3.12 1ogkA1 PHE 260 HB3 -0.00 -0.03 -0.04 -0.04 3.06 2.95 1ogkA1 PHE 260 HD2 -0.03 0.13 -0.06 -0.04 7.28 7.28 1ogkA1 PHE 260 HE2 -0.05 -0.04 -0.05 -0.04 7.38 7.20 1ogkA1 PHE 260 HZ -0.04 -0.09 -0.03 -0.04 7.32 7.12 1ogkA1 GLY 261 H 0.18 0.52 0.12 -0.55 8.43 8.70 1ogkA1 GLY 261 HA2 0.07 0.06 0.20 -0.51 4.01 3.82 1ogkA1 GLY 261 HA3 0.06 0.14 0.84 -0.51 4.01 4.54 1ogkA1 MET 262 H 0.16 0.28 0.22 -0.55 8.47 8.57 1ogkA1 MET 262 HA 0.03 0.07 0.57 -0.75 4.52 4.44 1ogkA1 MET 262 HB2 0.20 0.01 0.20 -0.04 2.15 2.52 1ogkA1 MET 262 HB3 -0.12 -0.01 -0.08 -0.04 2.03 1.78 1ogkA1 MET 262 HG2 0.07 0.04 0.05 -0.04 2.63 2.75 1ogkA1 MET 262 HG3 0.34 -0.04 0.06 -0.04 2.56 2.89 1ogkA1 MET 262 HE3 -0.03 0.02 0.04 -0.04 2.10 2.09 1ogkA1 PRO 263 HA 0.01 0.06 0.26 -0.51 4.44 4.26 1ogkA1 PRO 263 HB2 -0.01 -0.15 0.02 -0.04 2.28 2.10 1ogkA1 PRO 263 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1ogkA1 PRO 263 HG2 -0.02 -0.12 0.09 -0.04 2.03 1.94 1ogkA1 PRO 263 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 1ogkA1 PRO 263 HD2 -0.00 0.04 0.29 -0.04 3.68 3.96 1ogkA1 PRO 263 HD3 0.01 0.40 0.36 -0.04 3.65 4.37 1ogkA1 GLU 264 H -0.00 0.15 0.15 -0.55 8.60 8.36 1ogkA1 GLU 264 HA -0.03 0.14 0.17 -0.75 4.29 3.82 1ogkA1 GLU 264 HB2 0.01 0.01 0.16 -0.04 2.09 2.22 1ogkA1 GLU 264 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1ogkA1 GLU 264 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 1ogkA1 GLU 264 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1ogkA1 GLU 265 H -0.02 -0.00 -0.56 -0.55 8.60 7.47 1ogkA1 GLU 265 HA -0.02 0.06 0.18 -0.75 4.29 3.76 1ogkA1 GLU 265 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1ogkA1 GLU 265 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1ogkA1 GLU 265 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1ogkA1 GLU 265 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ogkA1 GLU 266 H -0.06 0.68 -0.29 -0.55 8.60 8.38 1ogkA1 GLU 266 HA -0.04 0.11 0.58 -0.75 4.29 4.19 1ogkA1 GLU 266 HB2 -0.07 0.11 0.04 -0.04 2.09 2.13 1ogkA1 GLU 266 HB3 -0.06 -0.02 0.21 -0.04 1.99 2.07 1ogkA1 GLU 266 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 1ogkA1 GLU 266 HG3 -0.02 -0.09 -0.08 -0.04 2.34 2.11 1ogkA1 ARG 267 H -0.10 0.35 -0.46 -0.55 8.46 7.70 1ogkA1 ARG 267 HA -0.28 0.16 0.59 -0.75 4.34 4.05 1ogkA1 ARG 267 HB2 -0.13 0.18 0.01 -0.04 1.90 1.91 1ogkA1 ARG 267 HB3 -0.36 -0.11 0.08 -0.04 1.80 1.37 1ogkA1 ARG 267 HG2 -0.68 -0.04 -0.14 -0.04 1.67 0.78 1ogkA1 ARG 267 HG3 -0.23 0.14 -0.20 -0.04 1.67 1.35 1ogkA1 ARG 267 HD2 -0.09 0.01 0.01 -0.04 3.22 3.10 1ogkA1 ARG 267 HD3 -0.36 -0.08 -0.04 -0.04 3.22 2.71 1ogkA1 ARG 268 H -0.05 0.23 -0.15 -0.55 8.46 7.93 1ogkA1 ARG 268 HA -0.09 0.06 0.18 -0.75 4.34 3.74 1ogkA1 ARG 268 HB2 -0.05 0.04 0.11 -0.04 1.90 1.96 1ogkA1 ARG 268 HB3 0.01 -0.00 0.07 -0.04 1.80 1.85 1ogkA1 ARG 268 HG2 -0.16 0.00 -0.07 -0.04 1.67 1.40 1ogkA1 ARG 268 HG3 -0.69 0.02 -0.27 -0.04 1.67 0.69 1ogkA1 ARG 268 HD2 -0.17 -0.00 0.04 -0.04 3.22 3.04 1ogkA1 ARG 268 HD3 -0.08 0.00 0.04 -0.04 3.22 3.14 1ogkA1 HIS 269 H 0.06 0.07 -0.42 -0.55 8.41 7.57 1ogkA1 HIS 269 HA 0.06 0.27 1.16 -0.75 4.63 5.36 1ogkA1 HIS 269 HB2 0.01 0.03 -0.01 -0.04 3.26 3.26 1ogkA1 HIS 269 HB3 0.05 -0.02 0.09 -0.04 3.20 3.28 1ogkA1 HIS 269 HD2 0.07 -0.02 0.01 -0.04 6.97 6.98 1ogkA1 HIS 269 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 1ogkA1 ALA 270 H -0.10 0.40 -0.09 -0.55 8.40 8.06 1ogkA1 ALA 270 HA 0.00 0.05 0.30 -0.75 4.34 3.94 1ogkA1 ALA 270 HB3 -0.37 0.03 0.11 -0.04 1.41 1.14 1ogkA1 TYR 271 H 0.11 0.21 -0.37 -0.55 8.29 7.70 1ogkA1 TYR 271 HA 0.23 0.09 0.26 -0.75 4.56 4.38 1ogkA1 TYR 271 HB2 0.07 0.06 -0.01 -0.04 3.06 3.15 1ogkA1 TYR 271 HB3 0.12 -0.03 0.10 -0.04 2.98 3.13 1ogkA1 TYR 271 HD2 0.12 0.02 -0.03 -0.04 7.15 7.21 1ogkA1 TYR 271 HE2 0.13 0.01 -0.07 -0.04 6.85 6.88 1ogkA1 ASP 272 H 0.24 0.55 -0.44 -0.55 8.40 8.20 1ogkA1 ASP 272 HA 0.19 0.05 0.19 -0.75 4.63 4.31 1ogkA1 ASP 272 HB2 0.27 0.16 0.15 -0.04 2.71 3.25 1ogkA1 ASP 272 HB3 0.29 -0.00 -0.11 -0.04 2.70 2.83 1ogkA1 TRP 273 H 0.46 0.23 0.02 -0.55 7.97 8.12 1ogkA1 TRP 273 HA 0.19 0.09 0.44 -0.75 4.62 4.60 1ogkA1 TRP 273 HB2 0.15 0.04 0.11 -0.04 3.23 3.48 1ogkA1 TRP 273 HB3 0.21 -0.02 0.06 -0.04 3.23 3.45 1ogkA1 TRP 273 HD1 0.01 -0.03 -0.18 -0.04 7.22 6.99 1ogkA1 TRP 273 HE1 -0.40 0.29 -0.11 -0.04 10.20 9.93 1ogkA1 TRP 273 HE3 0.11 -0.04 -0.01 -0.04 7.59 7.61 1ogkA1 TRP 273 HZ2 -0.17 0.02 -0.09 -0.04 7.44 7.16 1ogkA1 TRP 273 HZ3 0.10 -0.01 -0.02 -0.04 7.13 7.16 1ogkA1 TRP 273 HH2 0.09 0.01 -0.04 -0.04 7.19 7.21 1ogkA1 LEU 274 H 0.43 0.11 -0.19 -0.55 8.37 8.17 1ogkA1 LEU 274 HA 0.23 0.04 0.33 -0.75 4.35 4.20 1ogkA1 LEU 274 HB2 0.33 -0.01 0.05 -0.04 1.64 1.97 1ogkA1 LEU 274 HB3 0.32 0.17 0.03 -0.04 1.64 2.12 1ogkA1 LEU 274 HG 0.24 0.04 -0.15 -0.04 1.64 1.73 1ogkA1 LEU 274 HD13 0.36 -0.02 -0.04 -0.04 0.93 1.19 1ogkA1 LEU 274 HD23 0.35 -0.00 -0.10 -0.04 0.89 1.10 1ogkA1 LYS 275 H 0.18 0.46 -0.29 -0.55 8.42 8.22 1ogkA1 LYS 275 HA 0.01 -0.00 0.38 -0.75 4.32 3.96 1ogkA1 LYS 275 HB2 0.10 0.13 0.12 -0.04 1.87 2.18 1ogkA1 LYS 275 HB3 0.05 0.06 0.03 -0.04 1.79 1.89 1ogkA1 LYS 275 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1ogkA1 LYS 275 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 1ogkA1 LYS 275 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 1ogkA1 LYS 275 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1ogkA1 LYS 275 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1ogkA1 LYS 275 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1ogkA1 SER 276 H 0.04 0.46 -0.13 -0.55 8.46 8.28 1ogkA1 SER 276 HA -0.12 0.01 0.50 -0.75 4.49 4.13 1ogkA1 SER 276 HB2 -0.21 -0.08 0.15 -0.04 3.95 3.77 1ogkA1 SER 276 HB3 -0.05 0.04 0.18 -0.04 3.93 4.06 1ogkA1 ALA 277 H -0.02 0.39 -0.63 -0.55 8.40 7.59 1ogkA1 ALA 277 HA -0.30 0.04 0.47 -0.75 4.34 3.79 1ogkA1 ALA 277 HB3 0.16 0.03 0.08 -0.04 1.41 1.65 1ogkA1 ALA 278 H -0.14 0.27 -0.50 -0.55 8.40 7.49 1ogkA1 ALA 278 HA -0.12 0.03 0.69 -0.75 4.34 4.18 1ogkA1 ALA 278 HB3 -0.14 -0.01 0.08 -0.04 1.41 1.29 1ogkA1 LEU 279 H -0.20 0.20 -0.25 -0.55 8.37 7.58 1ogkA1 LEU 279 HA -0.16 -0.02 0.14 -0.75 4.35 3.56 1ogkA1 LEU 279 HB2 -0.09 0.01 0.05 -0.04 1.64 1.57 1ogkA1 LEU 279 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 1ogkA1 LEU 279 HG -0.21 0.02 -0.47 -0.04 1.64 0.94 1ogkA1 LEU 279 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1ogkA1 LEU 279 HD23 -0.37 0.01 -0.03 -0.04 0.89 0.46