============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 18 1.000 48.618 21.094 -8.307 -99.200 -91.000 HIS 22 0.900 33.249 20.633 -6.292 -99.200 -91.000 HIS 24 0.900 32.138 24.629 -2.563 -99.200 -91.000 PHE 32 1.000 23.914 31.567 7.686 -99.200 -91.000 TRP 36 1.040 23.837 34.195 12.840 -99.200 -91.000 TRP6 36 1.020 22.475 32.245 13.005 -99.200 -91.000 PHE 39 1.000 26.928 28.851 11.500 -99.200 -91.000 PHE 40 1.000 29.902 31.434 8.027 -99.200 -91.000 HIS 56 0.900 49.671 24.234 4.310 -99.200 -91.000 PHE 71 1.000 20.808 33.452 -5.292 -99.200 -91.000 HIS 90 0.900 45.922 33.772 -10.885 -99.200 -91.000 TRP 98 1.040 25.091 22.492 -3.903 -99.200 -91.000 TRP6 98 1.020 24.429 23.026 -1.675 -99.200 -91.000 PHE 99 1.000 22.614 19.591 -2.435 -99.200 -91.000 PHE 116 1.000 21.264 34.121 -11.440 -99.200 -91.000 PHE 117 1.000 22.090 29.052 -14.508 -99.200 -91.000 HIS 123 0.900 25.768 43.357 -15.582 -99.200 -91.000 PHE 145 1.000 14.946 25.173 -10.529 -99.200 -91.000 HIS 167 0.900 26.353 17.265 -4.923 -99.200 -91.000 PHE 182 1.000 25.129 18.684 -18.386 -99.200 -91.000 HIS 196 0.900 30.793 16.347 -5.322 -99.200 -91.000 TYR 205 0.840 28.771 7.075 -12.745 -99.200 -91.000 TYR 214 0.840 29.764 13.664 -20.696 -99.200 -91.000 TYR 223 0.840 34.590 15.959 1.410 -99.200 -91.000 PHE 238 1.000 33.301 14.827 6.390 -99.200 -91.000 TRP 243 1.040 44.897 9.769 2.396 -99.200 -91.000 TRP6 243 1.020 46.645 9.660 0.786 -99.200 -91.000 TYR 258 0.840 38.993 6.178 -20.591 -99.200 -91.000 HIS 266 0.900 42.418 19.627 -1.932 -99.200 -91.000 TRP 268 1.040 39.457 21.851 3.494 -99.200 -91.000 TRP6 268 1.020 38.942 19.691 4.336 -99.200 -91.000 PHE 270 1.000 40.217 27.678 3.083 -99.200 -91.000 PHE 272 1.000 29.874 22.152 4.930 -99.200 -91.000 TYR 275 0.840 26.335 17.741 7.143 -99.200 -91.000 PHE 293 1.000 44.833 14.637 1.670 -99.200 -91.000 PHE 301 1.000 48.310 6.388 -2.943 -99.200 -91.000 PHE 323 1.000 35.882 21.737 -16.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1pA1 GLY 34 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.64 2r1pA1 GLY 34 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.59 2r1pA1 ASP 35 H -0.02 0.10 0.15 -0.55 8.40 8.08 2r1pA1 ASP 35 HA -0.02 0.12 0.53 -0.75 4.63 4.50 2r1pA1 ASP 35 HB2 -0.02 -0.11 0.14 -0.04 2.71 2.68 2r1pA1 ASP 35 HB3 -0.03 0.13 0.04 -0.04 2.70 2.80 2r1pA1 LEU 36 H -0.03 0.28 0.28 -0.55 8.37 8.35 2r1pA1 LEU 36 HA -0.04 0.19 0.93 -0.75 4.35 4.68 2r1pA1 LEU 36 HB2 -0.03 0.00 0.03 -0.04 1.64 1.60 2r1pA1 LEU 36 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.46 2r1pA1 LEU 36 HG -0.02 0.11 -0.14 -0.04 1.64 1.54 2r1pA1 LEU 36 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2r1pA1 LEU 36 HD23 -0.03 0.02 -0.39 -0.04 0.89 0.45 2r1pA1 ILE 37 H -0.06 0.59 0.27 -0.55 8.25 8.50 2r1pA1 ILE 37 HA -0.05 0.23 0.85 -0.75 4.18 4.46 2r1pA1 ILE 37 HB -0.06 0.08 0.05 -0.04 1.89 1.92 2r1pA1 ILE 37 HG12 -0.07 -0.03 -0.12 -0.04 1.49 1.23 2r1pA1 ILE 37 HG13 -0.08 -0.07 -0.17 -0.04 1.21 0.84 2r1pA1 ILE 37 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 2r1pA1 ILE 37 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.66 2r1pA1 ASN 38 H -0.05 0.24 0.14 -0.55 8.53 8.31 2r1pA1 ASN 38 HA -0.03 0.01 0.61 -0.75 4.76 4.59 2r1pA1 ASN 38 HB2 -0.04 0.06 0.02 -0.04 2.88 2.88 2r1pA1 ASN 38 HB3 -0.03 0.08 0.01 -0.04 2.79 2.80 2r1pA1 ASN 38 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2r1pA1 ASN 38 HD22 -0.04 0.13 -0.02 -0.04 7.74 7.78 2r1pA1 THR 39 H -0.02 0.56 0.20 -0.55 8.28 8.47 2r1pA1 THR 39 HA -0.00 0.14 0.82 -0.75 4.39 4.59 2r1pA1 THR 39 HB 0.05 -0.12 0.13 -0.04 4.32 4.34 2r1pA1 THR 39 HG23 -0.05 0.05 -0.21 -0.04 1.22 0.96 2r1pA1 VAL 40 H 0.02 0.63 0.33 -0.55 8.24 8.67 2r1pA1 VAL 40 HA 0.00 0.07 0.44 -0.75 4.13 3.89 2r1pA1 VAL 40 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2r1pA1 VAL 40 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2r1pA1 VAL 40 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 2r1pA1 ARG 41 H 0.04 0.08 -0.27 -0.55 8.46 7.75 2r1pA1 ARG 41 HA 0.02 0.17 0.89 -0.75 4.34 4.66 2r1pA1 ARG 41 HB2 0.07 0.04 -0.02 -0.04 1.90 1.94 2r1pA1 ARG 41 HB3 0.03 0.03 0.12 -0.04 1.80 1.94 2r1pA1 ARG 41 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 2r1pA1 ARG 41 HG3 0.03 -0.11 -0.08 -0.04 1.67 1.48 2r1pA1 ARG 41 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 2r1pA1 ARG 41 HD3 0.00 -0.02 -0.18 -0.04 3.22 2.98 2r1pA1 GLY 42 H 0.01 0.40 -0.28 -0.55 8.43 8.01 2r1pA1 GLY 42 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 2r1pA1 GLY 42 HA3 -0.00 0.21 0.83 -0.51 4.01 4.54 2r1pA1 PRO 43 HA -0.03 0.20 0.43 -0.51 4.44 4.53 2r1pA1 PRO 43 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 2r1pA1 PRO 43 HB3 -0.02 0.03 0.02 -0.04 2.02 2.00 2r1pA1 PRO 43 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2r1pA1 PRO 43 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 2r1pA1 PRO 43 HD2 -0.01 0.12 0.23 -0.04 3.68 3.99 2r1pA1 PRO 43 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 2r1pA1 ILE 44 H -0.06 0.60 0.32 -0.55 8.25 8.56 2r1pA1 ILE 44 HA -0.05 0.16 0.60 -0.75 4.18 4.14 2r1pA1 ILE 44 HB -0.20 0.03 0.03 -0.04 1.89 1.71 2r1pA1 ILE 44 HG12 -0.16 0.05 -0.07 -0.04 1.49 1.27 2r1pA1 ILE 44 HG13 -0.16 0.04 -0.44 -0.04 1.21 0.61 2r1pA1 ILE 44 HG23 -0.18 0.01 -0.21 -0.04 0.93 0.50 2r1pA1 ILE 44 HD13 -0.59 -0.02 -0.21 -0.04 0.88 0.02 2r1pA1 PRO 45 HA -0.04 0.32 0.68 -0.51 4.44 4.90 2r1pA1 PRO 45 HB2 -0.02 -0.15 0.04 -0.04 2.28 2.11 2r1pA1 PRO 45 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 2r1pA1 PRO 45 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 2r1pA1 PRO 45 HG3 -0.02 0.07 0.02 -0.04 2.03 2.07 2r1pA1 PRO 45 HD2 -0.05 0.08 0.16 -0.04 3.68 3.84 2r1pA1 PRO 45 HD3 -0.03 0.17 0.11 -0.04 3.65 3.86 2r1pA1 VAL 46 H -0.04 0.76 0.28 -0.55 8.24 8.69 2r1pA1 VAL 46 HA -0.05 0.09 0.43 -0.75 4.13 3.86 2r1pA1 VAL 46 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 2r1pA1 VAL 46 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2r1pA1 VAL 46 HG23 -0.04 0.03 -0.26 -0.04 0.95 0.64 2r1pA1 SER 47 H -0.02 0.13 -0.24 -0.55 8.46 7.78 2r1pA1 SER 47 HA -0.00 0.09 0.20 -0.75 4.49 4.02 2r1pA1 SER 47 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 2r1pA1 SER 47 HB3 -0.01 0.01 0.05 -0.04 3.93 3.93 2r1pA1 GLU 48 H -0.03 0.43 -0.57 -0.55 8.60 7.87 2r1pA1 GLU 48 HA 0.03 0.12 0.82 -0.75 4.29 4.51 2r1pA1 GLU 48 HB2 -0.06 0.15 0.00 -0.04 2.09 2.15 2r1pA1 GLU 48 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 2r1pA1 GLU 48 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 2r1pA1 GLU 48 HG3 0.00 -0.10 -0.13 -0.04 2.34 2.08 2r1pA1 ALA 49 H -0.03 0.46 -0.22 -0.55 8.40 8.07 2r1pA1 ALA 49 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 2r1pA1 ALA 49 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 2r1pA1 GLY 50 H 0.04 0.07 -0.29 -0.55 8.43 7.70 2r1pA1 GLY 50 HA2 0.06 -0.03 0.23 -0.51 4.01 3.76 2r1pA1 GLY 50 HA3 0.10 0.08 0.33 -0.51 4.01 4.01 2r1pA1 PHE 51 H 0.23 0.12 0.19 -0.55 8.34 8.32 2r1pA1 PHE 51 HA 0.02 0.20 0.45 -0.75 4.62 4.53 2r1pA1 PHE 51 HB2 0.01 -0.04 0.16 -0.04 3.15 3.24 2r1pA1 PHE 51 HB3 0.02 0.08 0.31 -0.04 3.06 3.43 2r1pA1 PHE 51 HD2 0.01 -0.01 -0.34 -0.04 7.28 6.89 2r1pA1 PHE 51 HE2 -0.00 -0.06 -0.10 -0.04 7.38 7.17 2r1pA1 PHE 51 HZ -0.03 -0.13 -0.15 -0.04 7.32 6.98 2r1pA1 THR 52 H -0.08 0.59 0.39 -0.55 8.28 8.63 2r1pA1 THR 52 HA 0.18 0.28 0.85 -0.75 4.39 4.95 2r1pA1 THR 52 HB 0.03 0.00 0.06 -0.04 4.32 4.37 2r1pA1 THR 52 HG23 0.08 -0.06 -0.44 -0.04 1.22 0.76 2r1pA1 LEU 53 H 0.17 0.59 0.37 -0.55 8.37 8.95 2r1pA1 LEU 53 HA 0.12 0.26 0.93 -0.75 4.35 4.91 2r1pA1 LEU 53 HB2 0.17 -0.03 0.29 -0.04 1.64 2.03 2r1pA1 LEU 53 HB3 0.21 -0.21 0.14 -0.04 1.64 1.74 2r1pA1 LEU 53 HG 0.30 0.12 0.02 -0.04 1.64 2.04 2r1pA1 LEU 53 HD13 0.27 0.02 0.08 -0.04 0.93 1.26 2r1pA1 LEU 53 HD23 0.26 0.00 0.04 -0.04 0.89 1.15 2r1pA1 THR 54 H 0.06 0.29 0.07 -0.55 8.28 8.15 2r1pA1 THR 54 HA 0.07 0.15 0.33 -0.75 4.39 4.19 2r1pA1 THR 54 HB 0.08 0.04 0.02 -0.04 4.32 4.42 2r1pA1 THR 54 HG23 0.06 0.07 -0.15 -0.04 1.22 1.16 2r1pA1 HIS 55 H 0.13 0.02 -0.33 -0.55 8.41 7.69 2r1pA1 HIS 55 HA -0.05 0.23 0.73 -0.75 4.63 4.78 2r1pA1 HIS 55 HB2 -0.00 0.11 -0.26 -0.04 3.26 3.07 2r1pA1 HIS 55 HB3 0.03 -0.14 0.06 -0.04 3.20 3.11 2r1pA1 HIS 55 HD2 -0.05 0.06 -0.09 -0.04 6.97 6.84 2r1pA1 HIS 55 HE1 0.41 -0.03 -0.13 -0.04 7.75 7.96 2r1pA1 GLU 56 H -0.20 0.57 0.29 -0.55 8.60 8.71 2r1pA1 GLU 56 HA 0.07 0.02 0.83 -0.75 4.29 4.45 2r1pA1 GLU 56 HB2 0.01 0.09 -0.17 -0.04 2.09 1.98 2r1pA1 GLU 56 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 2r1pA1 GLU 56 HG2 0.13 -0.10 -0.48 -0.04 2.34 1.84 2r1pA1 GLU 56 HG3 0.15 0.11 -0.06 -0.04 2.34 2.50 2r1pA1 HIS 57 H -0.02 0.67 0.17 -0.55 8.41 8.69 2r1pA1 HIS 57 HA -0.08 0.01 0.62 -0.75 4.63 4.42 2r1pA1 HIS 57 HB2 -0.23 0.11 -0.08 -0.04 3.26 3.03 2r1pA1 HIS 57 HB3 -0.19 -0.10 -0.25 -0.04 3.20 2.62 2r1pA1 HIS 57 HD2 -0.05 0.14 -0.35 -0.04 6.97 6.66 2r1pA1 HIS 57 HE1 -0.32 0.06 -0.30 -0.04 7.75 7.15 2r1pA1 ILE 58 H 0.04 0.13 0.04 -0.55 8.25 7.91 2r1pA1 ILE 58 HA 0.25 0.17 0.75 -0.75 4.18 4.60 2r1pA1 ILE 58 HB 0.04 -0.06 0.08 -0.04 1.89 1.90 2r1pA1 ILE 58 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.46 2r1pA1 ILE 58 HG13 0.07 0.04 -0.05 -0.04 1.21 1.23 2r1pA1 ILE 58 HG23 0.10 0.01 -0.14 -0.04 0.93 0.85 2r1pA1 ILE 58 HD13 0.23 0.04 -0.11 -0.04 0.88 1.00 2r1pA1 CYS 59 H -0.02 0.19 -0.04 -0.55 8.50 8.08 2r1pA1 CYS 59 HA -0.08 0.16 0.82 -0.75 4.58 4.73 2r1pA1 CYS 59 HB2 -0.13 0.05 -0.33 -0.04 2.97 2.52 2r1pA1 CYS 59 HB3 -0.12 -0.03 -0.08 -0.04 2.97 2.70 2r1pA1 GLY 60 H -0.18 0.62 0.18 -0.55 8.43 8.51 2r1pA1 GLY 60 HA2 -0.40 0.15 0.81 -0.51 4.01 4.05 2r1pA1 GLY 60 HA3 -0.50 0.04 0.37 -0.51 4.01 3.41 2r1pA1 SER 61 H -0.21 0.66 0.12 -0.55 8.46 8.48 2r1pA1 SER 61 HA -0.09 -0.02 0.66 -0.75 4.49 4.28 2r1pA1 SER 61 HB2 0.11 -0.05 -0.40 -0.04 3.95 3.57 2r1pA1 SER 61 HB3 0.00 0.17 -0.04 -0.04 3.93 4.02 2r1pA1 SER 62 H -0.01 0.15 0.05 -0.55 8.46 8.11 2r1pA1 SER 62 HA -0.06 0.36 0.58 -0.75 4.49 4.62 2r1pA1 SER 62 HB2 -0.03 -0.05 -0.10 -0.04 3.95 3.73 2r1pA1 SER 62 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 2r1pA1 ALA 63 H -0.17 0.20 0.11 -0.55 8.40 7.99 2r1pA1 ALA 63 HA -0.25 0.03 0.46 -0.75 4.34 3.83 2r1pA1 ALA 63 HB3 -0.71 0.04 0.08 -0.04 1.41 0.77 2r1pA1 GLY 64 H -0.02 0.15 0.22 -0.55 8.43 8.25 2r1pA1 GLY 64 HA2 0.05 0.01 0.39 -0.51 4.01 3.95 2r1pA1 GLY 64 HA3 0.06 0.17 0.32 -0.51 4.01 4.05 2r1pA1 PHE 65 H 0.20 0.53 -0.38 -0.55 8.34 8.14 2r1pA1 PHE 65 HA 0.11 0.11 0.28 -0.75 4.62 4.37 2r1pA1 PHE 65 HB2 0.03 0.10 -0.06 -0.04 3.15 3.18 2r1pA1 PHE 65 HB3 0.07 -0.11 0.03 -0.04 3.06 3.01 2r1pA1 PHE 65 HD2 0.17 -0.01 -0.19 -0.04 7.28 7.21 2r1pA1 PHE 65 HE2 -0.39 0.01 -0.06 -0.04 7.38 6.90 2r1pA1 PHE 65 HZ -1.19 0.03 -0.01 -0.04 7.32 6.11 2r1pA1 LEU 66 H 0.24 0.16 -0.05 -0.55 8.37 8.17 2r1pA1 LEU 66 HA 0.30 0.11 0.42 -0.75 4.35 4.42 2r1pA1 LEU 66 HB2 0.08 0.04 0.05 -0.04 1.64 1.76 2r1pA1 LEU 66 HB3 0.07 -0.02 0.03 -0.04 1.64 1.68 2r1pA1 LEU 66 HG 0.04 0.02 -0.14 -0.04 1.64 1.51 2r1pA1 LEU 66 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 2r1pA1 LEU 66 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 2r1pA1 ARG 67 H 0.08 0.03 -0.41 -0.55 8.46 7.60 2r1pA1 ARG 67 HA 0.05 0.06 0.37 -0.75 4.34 4.07 2r1pA1 ARG 67 HB2 0.05 -0.08 0.03 -0.04 1.90 1.86 2r1pA1 ARG 67 HB3 0.05 0.08 0.05 -0.04 1.80 1.94 2r1pA1 ARG 67 HG2 0.03 0.07 -0.23 -0.04 1.67 1.50 2r1pA1 ARG 67 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 2r1pA1 ARG 67 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2r1pA1 ARG 67 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 2r1pA1 ALA 68 H 0.02 0.34 -0.11 -0.55 8.40 8.10 2r1pA1 ALA 68 HA -0.00 0.09 0.63 -0.75 4.34 4.30 2r1pA1 ALA 68 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 2r1pA1 TRP 69 H -0.03 0.48 -0.24 -0.55 7.97 7.64 2r1pA1 TRP 69 HA -0.12 0.15 0.78 -0.75 4.62 4.67 2r1pA1 TRP 69 HB2 -0.43 0.03 -0.23 -0.04 3.23 2.56 2r1pA1 TRP 69 HB3 -1.00 0.01 0.13 -0.04 3.23 2.33 2r1pA1 TRP 69 HD1 -0.04 -0.05 -0.02 -0.04 7.22 7.07 2r1pA1 TRP 69 HE1 0.02 0.03 -0.06 -0.04 10.20 10.15 2r1pA1 TRP 69 HE3 -0.21 0.00 -0.02 -0.04 7.59 7.32 2r1pA1 TRP 69 HZ2 0.09 0.01 -0.01 -0.04 7.44 7.50 2r1pA1 TRP 69 HZ3 0.15 0.01 -0.01 -0.04 7.13 7.25 2r1pA1 TRP 69 HH2 0.13 0.01 0.00 -0.04 7.19 7.29 2r1pA1 PRO 70 HA 0.31 0.06 0.38 -0.51 4.44 4.68 2r1pA1 PRO 70 HB2 0.13 -0.22 0.00 -0.04 2.28 2.14 2r1pA1 PRO 70 HB3 0.12 0.13 0.13 -0.04 2.02 2.36 2r1pA1 PRO 70 HG2 0.11 -0.02 0.04 -0.04 2.03 2.13 2r1pA1 PRO 70 HG3 0.08 0.09 0.05 -0.04 2.03 2.21 2r1pA1 PRO 70 HD2 0.13 0.19 -0.20 -0.04 3.68 3.76 2r1pA1 PRO 70 HD3 0.09 0.29 -0.28 -0.04 3.65 3.71 2r1pA1 GLU 71 H 0.22 0.19 -0.31 -0.55 8.60 8.15 2r1pA1 GLU 71 HA 0.08 0.24 0.10 -0.75 4.29 3.96 2r1pA1 GLU 71 HB2 0.29 0.01 -0.05 -0.04 2.09 2.29 2r1pA1 GLU 71 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 2r1pA1 GLU 71 HG2 0.12 0.03 0.03 -0.04 2.34 2.48 2r1pA1 GLU 71 HG3 0.10 0.06 0.04 -0.04 2.34 2.49 2r1pA1 PHE 72 H -0.29 0.40 -0.45 -0.55 8.34 7.45 2r1pA1 PHE 72 HA -0.64 0.05 0.46 -0.75 4.62 3.73 2r1pA1 PHE 72 HB2 -1.56 0.03 0.09 -0.04 3.15 1.67 2r1pA1 PHE 72 HB3 -0.91 0.04 -0.02 -0.04 3.06 2.13 2r1pA1 PHE 72 HD2 -1.52 -0.01 -0.13 -0.04 7.28 5.57 2r1pA1 PHE 72 HE2 -0.35 0.00 -0.00 -0.04 7.38 6.99 2r1pA1 PHE 72 HZ -0.28 0.02 0.05 -0.04 7.32 7.07 2r1pA1 PHE 73 H 0.10 0.49 -0.47 -0.55 8.34 7.90 2r1pA1 PHE 73 HA -0.03 0.12 0.69 -0.75 4.62 4.64 2r1pA1 PHE 73 HB2 0.07 0.11 -0.03 -0.04 3.15 3.26 2r1pA1 PHE 73 HB3 0.07 -0.03 0.16 -0.04 3.06 3.22 2r1pA1 PHE 73 HD2 0.15 0.05 -0.02 -0.04 7.28 7.42 2r1pA1 PHE 73 HE2 0.26 -0.08 -0.22 -0.04 7.38 7.30 2r1pA1 PHE 73 HZ 0.10 -0.06 -0.15 -0.04 7.32 7.17 2r1pA1 GLY 74 H -0.07 0.55 -0.54 -0.55 8.43 7.82 2r1pA1 GLY 74 HA2 -0.00 0.04 0.39 -0.51 4.01 3.93 2r1pA1 GLY 74 HA3 0.03 0.09 0.77 -0.51 4.01 4.40 2r1pA1 SER 75 H 0.10 0.50 -0.03 -0.55 8.46 8.49 2r1pA1 SER 75 HA 0.10 0.11 0.01 -0.75 4.49 3.96 2r1pA1 SER 75 HB2 0.05 -0.09 0.11 -0.04 3.95 3.99 2r1pA1 SER 75 HB3 0.05 0.26 0.06 -0.04 3.93 4.25 2r1pA1 ARG 76 H 0.07 0.21 0.10 -0.55 8.46 8.28 2r1pA1 ARG 76 HA 0.03 0.10 0.40 -0.75 4.34 4.11 2r1pA1 ARG 76 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 2r1pA1 ARG 76 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 2r1pA1 ARG 76 HG2 0.00 0.00 -0.14 -0.04 1.67 1.49 2r1pA1 ARG 76 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2r1pA1 ARG 76 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 2r1pA1 ARG 76 HD3 0.02 0.03 -0.05 -0.04 3.22 3.19 2r1pA1 LYS 77 H 0.03 0.11 -0.07 -0.55 8.42 7.94 2r1pA1 LYS 77 HA 0.01 0.10 0.43 -0.75 4.32 4.11 2r1pA1 LYS 77 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 2r1pA1 LYS 77 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 2r1pA1 LYS 77 HG2 0.01 0.01 -0.16 -0.04 1.46 1.27 2r1pA1 LYS 77 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 2r1pA1 LYS 77 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2r1pA1 LYS 77 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2r1pA1 LYS 77 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2r1pA1 LYS 77 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 2r1pA1 ALA 78 H 0.03 0.05 -0.34 -0.55 8.40 7.60 2r1pA1 ALA 78 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2r1pA1 ALA 78 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2r1pA1 LEU 79 H 0.05 0.44 -0.10 -0.55 8.37 8.20 2r1pA1 LEU 79 HA 0.04 0.10 0.54 -0.75 4.35 4.27 2r1pA1 LEU 79 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 2r1pA1 LEU 79 HB3 -0.04 0.05 0.22 -0.04 1.64 1.83 2r1pA1 LEU 79 HG -0.07 0.00 -0.26 -0.04 1.64 1.28 2r1pA1 LEU 79 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2r1pA1 LEU 79 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.27 2r1pA1 ALA 80 H -0.01 0.62 -0.09 -0.55 8.40 8.37 2r1pA1 ALA 80 HA -0.03 -0.02 0.28 -0.75 4.34 3.80 2r1pA1 ALA 80 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2r1pA1 GLU 81 H -0.02 0.60 -0.10 -0.55 8.60 8.53 2r1pA1 GLU 81 HA -0.05 0.02 0.41 -0.75 4.29 3.92 2r1pA1 GLU 81 HB2 -0.01 0.05 0.19 -0.04 2.09 2.28 2r1pA1 GLU 81 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 2r1pA1 GLU 81 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.29 2r1pA1 GLU 81 HG3 -0.01 0.24 0.11 -0.04 2.34 2.64 2r1pA1 LYS 82 H -0.03 0.61 -0.07 -0.55 8.42 8.37 2r1pA1 LYS 82 HA -0.06 -0.01 0.44 -0.75 4.32 3.95 2r1pA1 LYS 82 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 2r1pA1 LYS 82 HB3 0.03 0.08 0.16 -0.04 1.79 2.02 2r1pA1 LYS 82 HG2 0.10 -0.04 -0.16 -0.04 1.46 1.32 2r1pA1 LYS 82 HG3 0.06 -0.04 0.06 -0.04 1.46 1.50 2r1pA1 LYS 82 HD2 0.10 -0.07 0.05 -0.04 1.69 1.73 2r1pA1 LYS 82 HD3 0.17 0.27 0.13 -0.04 1.68 2.22 2r1pA1 LYS 82 HE2 0.29 -0.02 0.04 -0.04 2.99 3.25 2r1pA1 LYS 82 HE3 0.14 -0.04 0.01 -0.04 2.99 3.06 2r1pA1 ALA 83 H -0.13 0.64 -0.04 -0.55 8.40 8.33 2r1pA1 ALA 83 HA -1.40 -0.02 0.63 -0.75 4.34 2.80 2r1pA1 ALA 83 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 2r1pA1 VAL 84 H -0.15 0.75 -0.02 -0.55 8.24 8.26 2r1pA1 VAL 84 HA -0.12 0.03 0.45 -0.75 4.13 3.74 2r1pA1 VAL 84 HB -0.08 0.06 0.16 -0.04 2.12 2.22 2r1pA1 VAL 84 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.67 2r1pA1 VAL 84 HG23 -0.06 0.04 0.04 -0.04 0.95 0.93 2r1pA1 ARG 85 H -0.14 0.59 -0.03 -0.55 8.46 8.33 2r1pA1 ARG 85 HA -0.07 0.03 0.46 -0.75 4.34 4.01 2r1pA1 ARG 85 HB2 -0.10 0.12 0.21 -0.04 1.90 2.08 2r1pA1 ARG 85 HB3 -0.07 -0.03 0.02 -0.04 1.80 1.68 2r1pA1 ARG 85 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.60 2r1pA1 ARG 85 HG3 -0.06 0.11 0.06 -0.04 1.67 1.74 2r1pA1 ARG 85 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 2r1pA1 ARG 85 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 2r1pA1 GLY 86 H -0.35 0.57 -0.10 -0.55 8.43 8.00 2r1pA1 GLY 86 HA2 0.04 0.02 0.45 -0.51 4.01 4.01 2r1pA1 GLY 86 HA3 -0.35 0.02 0.29 -0.51 4.01 3.46 2r1pA1 LEU 87 H -0.24 0.64 -0.07 -0.55 8.37 8.15 2r1pA1 LEU 87 HA 0.07 -0.05 0.48 -0.75 4.35 4.09 2r1pA1 LEU 87 HB2 -0.07 0.11 0.11 -0.04 1.64 1.75 2r1pA1 LEU 87 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.56 2r1pA1 LEU 87 HG -0.01 0.02 0.01 -0.04 1.64 1.62 2r1pA1 LEU 87 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 2r1pA1 LEU 87 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 2r1pA1 ARG 88 H -0.06 0.62 -0.11 -0.55 8.46 8.36 2r1pA1 ARG 88 HA -0.03 0.16 0.50 -0.75 4.34 4.21 2r1pA1 ARG 88 HB2 -0.02 0.06 0.20 -0.04 1.90 2.10 2r1pA1 ARG 88 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 2r1pA1 ARG 88 HG2 -0.03 0.12 0.11 -0.04 1.67 1.82 2r1pA1 ARG 88 HG3 -0.05 0.12 0.09 -0.04 1.67 1.79 2r1pA1 ARG 88 HD2 -0.03 -0.09 -0.05 -0.04 3.22 3.01 2r1pA1 ARG 88 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2r1pA1 HIS 89 H 0.08 0.44 -0.25 -0.55 8.41 8.14 2r1pA1 HIS 89 HA -0.04 0.02 0.43 -0.75 4.63 4.28 2r1pA1 HIS 89 HB2 -0.03 0.04 0.12 -0.04 3.26 3.35 2r1pA1 HIS 89 HB3 -0.02 0.10 0.18 -0.04 3.20 3.42 2r1pA1 HIS 89 HD2 -0.06 0.16 0.02 -0.04 6.97 7.05 2r1pA1 HIS 89 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 2r1pA1 ALA 90 H 0.02 0.50 -0.07 -0.55 8.40 8.31 2r1pA1 ALA 90 HA -0.19 -0.04 0.44 -0.75 4.34 3.79 2r1pA1 ALA 90 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2r1pA1 ARG 91 H -0.05 0.60 -0.23 -0.55 8.46 8.23 2r1pA1 ARG 91 HA -0.07 0.37 0.34 -0.75 4.34 4.22 2r1pA1 ARG 91 HB2 -0.04 0.07 0.09 -0.04 1.90 1.98 2r1pA1 ARG 91 HB3 -0.04 0.05 0.17 -0.04 1.80 1.93 2r1pA1 ARG 91 HG2 -0.05 -0.13 -0.10 -0.04 1.67 1.36 2r1pA1 ARG 91 HG3 -0.05 0.06 0.11 -0.04 1.67 1.75 2r1pA1 ARG 91 HD2 -0.06 0.09 0.15 -0.04 3.22 3.36 2r1pA1 ARG 91 HD3 -0.05 0.06 -0.06 -0.04 3.22 3.12 2r1pA1 ALA 92 H -0.07 0.54 -0.11 -0.55 8.40 8.22 2r1pA1 ALA 92 HA -0.06 0.00 0.47 -0.75 4.34 4.00 2r1pA1 ALA 92 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2r1pA1 ALA 93 H -0.21 0.40 -0.27 -0.55 8.40 7.78 2r1pA1 ALA 93 HA -0.17 0.03 0.61 -0.75 4.34 4.06 2r1pA1 ALA 93 HB3 -0.28 -0.03 0.15 -0.04 1.41 1.21 2r1pA1 GLY 94 H -0.16 0.50 -0.45 -0.55 8.43 7.78 2r1pA1 GLY 94 HA2 -0.12 0.04 0.21 -0.51 4.01 3.64 2r1pA1 GLY 94 HA3 -0.22 0.02 0.64 -0.51 4.01 3.95 2r1pA1 VAL 95 H -0.25 0.47 -0.04 -0.55 8.24 7.88 2r1pA1 VAL 95 HA -0.20 0.06 0.44 -0.75 4.13 3.69 2r1pA1 VAL 95 HB -0.09 -0.09 -0.24 -0.04 2.12 1.66 2r1pA1 VAL 95 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 2r1pA1 VAL 95 HG23 -0.21 0.01 -0.02 -0.04 0.95 0.69 2r1pA1 GLN 96 H 0.14 0.61 0.39 -0.55 8.47 9.07 2r1pA1 GLN 96 HA 0.02 0.21 1.05 -0.75 4.36 4.88 2r1pA1 GLN 96 HB2 0.14 0.21 0.16 -0.04 2.15 2.62 2r1pA1 GLN 96 HB3 0.13 -0.02 0.09 -0.04 2.02 2.18 2r1pA1 GLN 96 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 2r1pA1 GLN 96 HG3 0.05 0.12 -0.23 -0.04 2.39 2.30 2r1pA1 GLN 96 HE21 0.07 -0.08 -0.02 -0.04 6.97 6.89 2r1pA1 GLN 96 HE22 0.07 0.03 -0.01 -0.04 7.69 7.73 2r1pA1 THR 97 H 0.15 0.36 0.25 -0.55 8.28 8.49 2r1pA1 THR 97 HA 0.15 0.19 0.86 -0.75 4.39 4.84 2r1pA1 THR 97 HB 0.12 -0.01 -0.11 -0.04 4.32 4.28 2r1pA1 THR 97 HG23 0.08 -0.05 -0.28 -0.04 1.22 0.93 2r1pA1 ILE 98 H 0.09 0.67 0.27 -0.55 8.25 8.73 2r1pA1 ILE 98 HA 0.10 0.23 0.73 -0.75 4.18 4.49 2r1pA1 ILE 98 HB 0.08 -0.06 -0.03 -0.04 1.89 1.84 2r1pA1 ILE 98 HG12 0.08 0.15 -0.07 -0.04 1.49 1.60 2r1pA1 ILE 98 HG13 0.05 -0.09 -0.30 -0.04 1.21 0.83 2r1pA1 ILE 98 HG23 0.12 0.00 -0.12 -0.04 0.93 0.88 2r1pA1 ILE 98 HD13 0.10 -0.04 -0.24 -0.04 0.88 0.65 2r1pA1 VAL 99 H 0.05 0.64 0.13 -0.55 8.24 8.51 2r1pA1 VAL 99 HA 0.00 0.13 0.88 -0.75 4.13 4.39 2r1pA1 VAL 99 HB 0.02 -0.04 -0.02 -0.04 2.12 2.04 2r1pA1 VAL 99 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.69 2r1pA1 VAL 99 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 2r1pA1 ASP 100 H -0.03 0.54 0.06 -0.55 8.40 8.43 2r1pA1 ASP 100 HA -0.15 0.16 0.65 -0.75 4.63 4.54 2r1pA1 ASP 100 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 2r1pA1 ASP 100 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 2r1pA1 VAL 101 H -0.44 0.47 0.17 -0.55 8.24 7.88 2r1pA1 VAL 101 HA -0.15 0.26 0.60 -0.75 4.13 4.08 2r1pA1 VAL 101 HB -0.24 0.03 0.02 -0.04 2.12 1.89 2r1pA1 VAL 101 HG13 -0.21 0.04 -0.15 -0.04 0.97 0.62 2r1pA1 VAL 101 HG23 -0.98 -0.03 -0.05 -0.04 0.95 -0.15 2r1pA1 SER 102 H -0.09 0.04 -0.59 -0.55 8.46 7.27 2r1pA1 SER 102 HA -0.09 -0.01 0.40 -0.75 4.49 4.04 2r1pA1 SER 102 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 2r1pA1 SER 102 HB3 -0.08 -0.02 -0.12 -0.04 3.93 3.67 2r1pA1 THR 103 H -0.10 0.03 0.09 -0.55 8.28 7.75 2r1pA1 THR 103 HA 0.06 0.36 0.35 -0.75 4.39 4.42 2r1pA1 THR 103 HB 0.22 0.11 -0.09 -0.04 4.32 4.52 2r1pA1 THR 103 HG23 0.06 0.12 -0.40 -0.04 1.22 0.96 2r1pA1 PHE 104 H 0.37 0.35 0.11 -0.55 8.34 8.62 2r1pA1 PHE 104 HA 0.13 0.11 0.46 -0.75 4.62 4.57 2r1pA1 PHE 104 HB2 0.38 0.12 0.20 -0.04 3.15 3.80 2r1pA1 PHE 104 HB3 0.26 -0.00 0.21 -0.04 3.06 3.48 2r1pA1 PHE 104 HD2 0.14 0.00 0.03 -0.04 7.28 7.42 2r1pA1 PHE 104 HE2 0.05 0.00 0.01 -0.04 7.38 7.40 2r1pA1 PHE 104 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2r1pA1 ASP 105 H 0.27 0.13 -0.22 -0.55 8.40 8.02 2r1pA1 ASP 105 HA -0.20 0.07 0.35 -0.75 4.63 4.09 2r1pA1 ASP 105 HB2 0.20 0.27 -0.05 -0.04 2.71 3.08 2r1pA1 ASP 105 HB3 0.30 0.03 -0.04 -0.04 2.70 2.95 2r1pA1 ILE 106 H -0.06 0.25 -0.41 -0.55 8.25 7.48 2r1pA1 ILE 106 HA -0.41 0.36 0.65 -0.75 4.18 4.03 2r1pA1 ILE 106 HB -0.27 -0.05 0.11 -0.04 1.89 1.63 2r1pA1 ILE 106 HG12 -2.08 0.10 -0.02 -0.04 1.49 -0.56 2r1pA1 ILE 106 HG13 -0.48 -0.17 -0.09 -0.04 1.21 0.42 2r1pA1 ILE 106 HG23 -0.54 0.03 0.12 -0.04 0.93 0.49 2r1pA1 ILE 106 HD13 -0.93 0.03 -0.00 -0.04 0.88 -0.06 2r1pA1 GLY 107 H -0.15 0.35 -0.49 -0.55 8.43 7.58 2r1pA1 GLY 107 HA2 -0.12 0.01 -0.16 -0.51 4.01 3.23 2r1pA1 GLY 107 HA3 -0.06 -0.03 0.06 -0.51 4.01 3.47 2r1pA1 ARG 108 H -0.06 0.31 -0.45 -0.55 8.46 7.70 2r1pA1 ARG 108 HA -0.02 -0.03 0.22 -0.75 4.34 3.75 2r1pA1 ARG 108 HB2 0.00 0.14 -0.42 -0.04 1.90 1.58 2r1pA1 ARG 108 HB3 0.06 -0.09 -0.26 -0.04 1.80 1.46 2r1pA1 ARG 108 HG2 0.03 -0.17 -0.43 -0.04 1.67 1.05 2r1pA1 ARG 108 HG3 0.01 0.02 -0.09 -0.04 1.67 1.56 2r1pA1 ARG 108 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2r1pA1 ARG 108 HD3 0.04 0.32 0.03 -0.04 3.22 3.57 2r1pA1 ASP 109 H -0.01 0.16 0.04 -0.55 8.40 8.05 2r1pA1 ASP 109 HA 0.03 0.15 0.82 -0.75 4.63 4.88 2r1pA1 ASP 109 HB2 0.00 0.14 0.01 -0.04 2.71 2.83 2r1pA1 ASP 109 HB3 -0.01 -0.01 0.20 -0.04 2.70 2.83 2r1pA1 VAL 110 H 0.04 0.27 -0.01 -0.55 8.24 7.98 2r1pA1 VAL 110 HA 0.02 0.07 0.38 -0.75 4.13 3.85 2r1pA1 VAL 110 HB 0.03 0.04 0.04 -0.04 2.12 2.19 2r1pA1 VAL 110 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 2r1pA1 VAL 110 HG23 0.01 0.04 0.01 -0.04 0.95 0.97 2r1pA1 ARG 111 H 0.02 0.05 -0.19 -0.55 8.46 7.79 2r1pA1 ARG 111 HA 0.01 0.20 0.51 -0.75 4.34 4.31 2r1pA1 ARG 111 HB2 0.02 -0.09 0.03 -0.04 1.90 1.82 2r1pA1 ARG 111 HB3 0.01 0.07 -0.05 -0.04 1.80 1.79 2r1pA1 ARG 111 HG2 0.02 0.12 0.02 -0.04 1.67 1.79 2r1pA1 ARG 111 HG3 0.02 -0.07 0.01 -0.04 1.67 1.60 2r1pA1 ARG 111 HD2 0.03 -0.07 -0.00 -0.04 3.22 3.14 2r1pA1 ARG 111 HD3 0.02 0.05 -0.01 -0.04 3.22 3.24 2r1pA1 LEU 112 H 0.01 0.05 -0.25 -0.55 8.37 7.63 2r1pA1 LEU 112 HA -0.00 0.08 0.55 -0.75 4.35 4.23 2r1pA1 LEU 112 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 2r1pA1 LEU 112 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 2r1pA1 LEU 112 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 2r1pA1 LEU 112 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2r1pA1 LEU 112 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2r1pA1 LEU 113 H 0.01 0.38 -0.11 -0.55 8.37 8.10 2r1pA1 LEU 113 HA 0.02 0.00 0.32 -0.75 4.35 3.93 2r1pA1 LEU 113 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 2r1pA1 LEU 113 HB3 0.01 0.07 -0.07 -0.04 1.64 1.61 2r1pA1 LEU 113 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2r1pA1 LEU 113 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2r1pA1 LEU 113 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 2r1pA1 ALA 114 H 0.01 0.50 -0.17 -0.55 8.40 8.19 2r1pA1 ALA 114 HA 0.01 0.02 0.34 -0.75 4.34 3.96 2r1pA1 ALA 114 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2r1pA1 GLU 115 H 0.00 0.46 -0.18 -0.55 8.60 8.33 2r1pA1 GLU 115 HA -0.00 0.05 0.43 -0.75 4.29 4.01 2r1pA1 GLU 115 HB2 -0.00 0.02 0.13 -0.04 2.09 2.21 2r1pA1 GLU 115 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 2r1pA1 GLU 115 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.09 2r1pA1 GLU 115 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2r1pA1 VAL 116 H -0.01 0.57 -0.10 -0.55 8.24 8.15 2r1pA1 VAL 116 HA -0.03 0.04 0.42 -0.75 4.13 3.81 2r1pA1 VAL 116 HB -0.04 -0.01 -0.07 -0.04 2.12 1.96 2r1pA1 VAL 116 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 2r1pA1 VAL 116 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2r1pA1 SER 117 H 0.00 0.59 -0.11 -0.55 8.46 8.39 2r1pA1 SER 117 HA -0.01 0.09 0.41 -0.75 4.49 4.23 2r1pA1 SER 117 HB2 0.02 -0.09 0.11 -0.04 3.95 3.95 2r1pA1 SER 117 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 2r1pA1 ARG 118 H -0.01 0.55 -0.16 -0.55 8.46 8.29 2r1pA1 ARG 118 HA -0.02 0.04 0.42 -0.75 4.34 4.03 2r1pA1 ARG 118 HB2 -0.01 0.06 0.17 -0.04 1.90 2.08 2r1pA1 ARG 118 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 2r1pA1 ARG 118 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2r1pA1 ARG 118 HG3 0.00 0.09 0.08 -0.04 1.67 1.79 2r1pA1 ARG 118 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2r1pA1 ARG 118 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 2r1pA1 ALA 119 H -0.02 0.47 -0.10 -0.55 8.40 8.21 2r1pA1 ALA 119 HA -0.02 0.04 0.50 -0.75 4.34 4.11 2r1pA1 ALA 119 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 2r1pA1 ALA 120 H -0.04 0.52 -0.19 -0.55 8.40 8.15 2r1pA1 ALA 120 HA -0.04 0.08 0.56 -0.75 4.34 4.19 2r1pA1 ALA 120 HB3 -0.05 -0.03 -0.03 -0.04 1.41 1.26 2r1pA1 ASP 121 H -0.04 0.23 -0.46 -0.55 8.40 7.58 2r1pA1 ASP 121 HA -0.08 0.05 0.28 -0.75 4.63 4.12 2r1pA1 ASP 121 HB2 -0.05 -0.00 -0.08 -0.04 2.71 2.53 2r1pA1 ASP 121 HB3 -0.06 0.11 0.13 -0.04 2.70 2.84 2r1pA1 VAL 122 H -0.07 0.31 -0.03 -0.55 8.24 7.90 2r1pA1 VAL 122 HA -0.14 0.32 0.76 -0.75 4.13 4.32 2r1pA1 VAL 122 HB -0.01 -0.17 -0.09 -0.04 2.12 1.80 2r1pA1 VAL 122 HG13 0.03 0.02 -0.36 -0.04 0.97 0.62 2r1pA1 VAL 122 HG23 -0.03 0.07 -0.29 -0.04 0.95 0.67 2r1pA1 HIS 123 H -0.26 0.59 0.21 -0.55 8.41 8.41 2r1pA1 HIS 123 HA 0.01 -0.03 0.58 -0.75 4.63 4.44 2r1pA1 HIS 123 HB2 0.02 -0.00 0.11 -0.04 3.26 3.35 2r1pA1 HIS 123 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.05 2r1pA1 HIS 123 HD2 0.02 0.17 -0.04 -0.04 6.97 7.08 2r1pA1 HIS 123 HE1 0.00 -0.04 -0.08 -0.04 7.75 7.60 2r1pA1 ILE 124 H 0.10 0.10 0.20 -0.55 8.25 8.09 2r1pA1 ILE 124 HA 0.06 0.38 0.94 -0.75 4.18 4.81 2r1pA1 ILE 124 HB 0.04 -0.10 0.08 -0.04 1.89 1.86 2r1pA1 ILE 124 HG12 0.06 0.05 -0.22 -0.04 1.49 1.34 2r1pA1 ILE 124 HG13 0.04 0.20 -0.43 -0.04 1.21 0.98 2r1pA1 ILE 124 HG23 0.02 -0.04 -0.21 -0.04 0.93 0.67 2r1pA1 ILE 124 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 2r1pA1 VAL 125 H 0.03 0.60 0.30 -0.55 8.24 8.63 2r1pA1 VAL 125 HA -0.00 0.16 0.92 -0.75 4.13 4.45 2r1pA1 VAL 125 HB -0.00 -0.13 0.17 -0.04 2.12 2.12 2r1pA1 VAL 125 HG13 -0.04 0.11 -0.04 -0.04 0.97 0.96 2r1pA1 VAL 125 HG23 -0.00 0.06 -0.08 -0.04 0.95 0.88 2r1pA1 ALA 126 H -0.02 0.21 0.12 -0.55 8.40 8.17 2r1pA1 ALA 126 HA -0.03 0.16 0.79 -0.75 4.34 4.50 2r1pA1 ALA 126 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 2r1pA1 ALA 127 H -0.03 0.14 0.19 -0.55 8.40 8.15 2r1pA1 ALA 127 HA -0.07 0.26 0.83 -0.75 4.34 4.61 2r1pA1 ALA 127 HB3 -0.07 0.05 -0.20 -0.04 1.41 1.15 2r1pA1 THR 128 H -0.11 0.70 0.33 -0.55 8.28 8.65 2r1pA1 THR 128 HA -0.04 0.04 0.73 -0.75 4.39 4.36 2r1pA1 THR 128 HB -0.12 0.02 0.05 -0.04 4.32 4.23 2r1pA1 THR 128 HG23 -0.18 0.09 -0.02 -0.04 1.22 1.07 2r1pA1 GLY 129 H -0.37 0.10 0.20 -0.55 8.43 7.81 2r1pA1 GLY 129 HA2 -1.66 0.06 0.35 -0.51 4.01 2.24 2r1pA1 GLY 129 HA3 -0.38 0.27 0.84 -0.51 4.01 4.23 2r1pA1 LEU 130 H 0.05 0.36 0.24 -0.55 8.37 8.48 2r1pA1 LEU 130 HA 0.31 -0.08 0.69 -0.75 4.35 4.52 2r1pA1 LEU 130 HB2 0.36 0.03 0.09 -0.04 1.64 2.08 2r1pA1 LEU 130 HB3 0.38 0.05 0.04 -0.04 1.64 2.07 2r1pA1 LEU 130 HG 0.69 0.02 -0.39 -0.04 1.64 1.91 2r1pA1 LEU 130 HD13 0.47 0.01 -0.04 -0.04 0.93 1.32 2r1pA1 LEU 130 HD23 0.41 -0.03 0.11 -0.04 0.89 1.34 2r1pA1 TRP 131 H 0.39 -0.09 0.02 -0.55 7.97 7.74 2r1pA1 TRP 131 HA 0.02 0.25 0.42 -0.75 4.62 4.55 2r1pA1 TRP 131 HB2 -0.05 0.05 -0.02 -0.04 3.23 3.17 2r1pA1 TRP 131 HB3 -0.13 -0.12 -0.04 -0.04 3.23 2.90 2r1pA1 TRP 131 HD1 -0.06 0.14 -0.03 -0.04 7.22 7.22 2r1pA1 TRP 131 HE1 -0.14 0.06 -0.04 -0.04 10.20 10.03 2r1pA1 TRP 131 HE3 -0.28 -0.11 -0.19 -0.04 7.59 6.97 2r1pA1 TRP 131 HZ2 -0.20 0.04 -0.06 -0.04 7.44 7.19 2r1pA1 TRP 131 HZ3 -0.20 0.12 -0.02 -0.04 7.13 6.99 2r1pA1 TRP 131 HH2 -0.11 0.05 -0.05 -0.04 7.19 7.05 2r1pA1 PHE 132 H -2.02 0.17 0.03 -0.55 8.34 5.96 2r1pA1 PHE 132 HA -0.13 0.23 0.49 -0.75 4.62 4.45 2r1pA1 PHE 132 HB2 -0.33 0.02 0.07 -0.04 3.15 2.87 2r1pA1 PHE 132 HB3 -0.40 -0.00 -0.17 -0.04 3.06 2.44 2r1pA1 PHE 132 HD2 -0.79 0.01 -0.13 -0.04 7.28 6.33 2r1pA1 PHE 132 HE2 -0.73 0.04 -0.07 -0.04 7.38 6.57 2r1pA1 PHE 132 HZ -0.09 0.03 -0.05 -0.04 7.32 7.17 2r1pA1 ASP 133 H -0.01 -0.05 -0.41 -0.55 8.40 7.38 2r1pA1 ASP 133 HA 0.03 0.28 0.79 -0.75 4.63 4.97 2r1pA1 ASP 133 HB2 -0.09 -0.02 -0.08 -0.04 2.71 2.48 2r1pA1 ASP 133 HB3 0.26 0.03 0.15 -0.04 2.70 3.10 2r1pA1 PRO 134 HA 0.21 0.03 0.35 -0.51 4.44 4.53 2r1pA1 PRO 134 HB2 0.04 0.03 0.00 -0.04 2.28 2.30 2r1pA1 PRO 134 HB3 0.32 -0.01 0.04 -0.04 2.02 2.33 2r1pA1 PRO 134 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2r1pA1 PRO 134 HG3 0.41 0.06 -0.03 -0.04 2.03 2.43 2r1pA1 PRO 134 HD2 0.11 0.22 -0.39 -0.04 3.68 3.57 2r1pA1 PRO 134 HD3 0.19 0.28 -0.05 -0.04 3.65 4.03 2r1pA1 PRO 135 HA 0.03 0.22 0.71 -0.51 4.44 4.89 2r1pA1 PRO 135 HB2 0.07 -0.08 0.08 -0.04 2.28 2.31 2r1pA1 PRO 135 HB3 0.09 0.13 0.14 -0.04 2.02 2.34 2r1pA1 PRO 135 HG2 0.14 -0.17 -0.07 -0.04 2.03 1.89 2r1pA1 PRO 135 HG3 0.37 0.09 0.04 -0.04 2.03 2.50 2r1pA1 PRO 135 HD2 0.28 0.03 0.21 -0.04 3.68 4.17 2r1pA1 PRO 135 HD3 0.26 0.19 0.21 -0.04 3.65 4.26 2r1pA1 LEU 136 H -0.01 0.20 0.15 -0.55 8.37 8.16 2r1pA1 LEU 136 HA -0.10 0.10 0.18 -0.75 4.35 3.77 2r1pA1 LEU 136 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 2r1pA1 LEU 136 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.57 2r1pA1 LEU 136 HG -0.03 -0.01 0.08 -0.04 1.64 1.64 2r1pA1 LEU 136 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2r1pA1 LEU 136 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 2r1pA1 SER 137 H -0.01 0.07 -0.17 -0.55 8.46 7.80 2r1pA1 SER 137 HA -0.06 0.11 0.42 -0.75 4.49 4.21 2r1pA1 SER 137 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 2r1pA1 SER 137 HB3 -0.07 0.06 0.02 -0.04 3.93 3.90 2r1pA1 MET 138 H -0.07 0.25 -0.37 -0.55 8.47 7.73 2r1pA1 MET 138 HA -0.11 0.15 0.81 -0.75 4.52 4.62 2r1pA1 MET 138 HB2 0.01 0.06 0.10 -0.04 2.15 2.28 2r1pA1 MET 138 HB3 0.14 0.01 -0.01 -0.04 2.03 2.12 2r1pA1 MET 138 HG2 -0.18 -0.07 -0.09 -0.04 2.63 2.26 2r1pA1 MET 138 HG3 -0.00 -0.06 0.02 -0.04 2.56 2.48 2r1pA1 MET 138 HE3 -1.64 -0.01 0.00 -0.04 2.10 0.41 2r1pA1 ARG 139 H -0.28 0.48 0.00 -0.55 8.46 8.11 2r1pA1 ARG 139 HA -1.93 0.03 0.30 -0.75 4.34 1.98 2r1pA1 ARG 139 HB2 -0.28 -0.02 -0.04 -0.04 1.90 1.53 2r1pA1 ARG 139 HB3 -0.42 -0.03 -0.01 -0.04 1.80 1.30 2r1pA1 ARG 139 HG2 -0.70 -0.06 -0.04 -0.04 1.67 0.83 2r1pA1 ARG 139 HG3 -0.38 0.02 -0.17 -0.04 1.67 1.09 2r1pA1 ARG 139 HD2 -0.10 0.16 -0.06 -0.04 3.22 3.17 2r1pA1 ARG 139 HD3 -0.13 -0.09 -0.23 -0.04 3.22 2.73 2r1pA1 MET 140 H -0.16 0.36 -0.41 -0.55 8.47 7.70 2r1pA1 MET 140 HA -0.06 0.09 0.65 -0.75 4.52 4.45 2r1pA1 MET 140 HB2 -0.06 0.03 -0.06 -0.04 2.15 2.02 2r1pA1 MET 140 HB3 -0.04 -0.04 0.08 -0.04 2.03 1.99 2r1pA1 MET 140 HG2 -0.09 0.11 0.01 -0.04 2.63 2.62 2r1pA1 MET 140 HG3 -0.05 -0.06 -0.05 -0.04 2.56 2.36 2r1pA1 MET 140 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.98 2r1pA1 ARG 141 H -0.01 0.48 -0.41 -0.55 8.46 7.97 2r1pA1 ARG 141 HA 0.01 0.06 0.72 -0.75 4.34 4.37 2r1pA1 ARG 141 HB2 0.11 0.08 0.05 -0.04 1.90 2.11 2r1pA1 ARG 141 HB3 0.00 -0.15 0.06 -0.04 1.80 1.67 2r1pA1 ARG 141 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 2r1pA1 ARG 141 HG3 -0.08 -0.05 0.10 -0.04 1.67 1.59 2r1pA1 ARG 141 HD2 -0.08 0.06 0.03 -0.04 3.22 3.19 2r1pA1 ARG 141 HD3 -0.05 -0.09 0.02 -0.04 3.22 3.05 2r1pA1 SER 142 H 0.02 0.06 0.17 -0.55 8.46 8.17 2r1pA1 SER 142 HA 0.05 0.22 0.62 -0.75 4.49 4.62 2r1pA1 SER 142 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2r1pA1 SER 142 HB3 0.01 0.14 0.13 -0.04 3.93 4.17 2r1pA1 VAL 143 H 0.01 0.21 0.17 -0.55 8.24 8.07 2r1pA1 VAL 143 HA -0.04 0.14 0.44 -0.75 4.13 3.92 2r1pA1 VAL 143 HB -0.01 0.03 0.16 -0.04 2.12 2.27 2r1pA1 VAL 143 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 2r1pA1 VAL 143 HG23 0.00 0.05 -0.05 -0.04 0.95 0.91 2r1pA1 GLU 144 H -0.01 0.08 -0.11 -0.55 8.60 8.02 2r1pA1 GLU 144 HA -0.01 0.14 0.39 -0.75 4.29 4.06 2r1pA1 GLU 144 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 2r1pA1 GLU 144 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 2r1pA1 GLU 144 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 2r1pA1 GLU 144 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2r1pA1 GLU 145 H -0.02 0.03 -0.30 -0.55 8.60 7.76 2r1pA1 GLU 145 HA -0.02 0.10 0.44 -0.75 4.29 4.04 2r1pA1 GLU 145 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.17 2r1pA1 GLU 145 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 2r1pA1 GLU 145 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 2r1pA1 GLU 145 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 2r1pA1 LEU 146 H -0.07 0.64 -0.10 -0.55 8.37 8.30 2r1pA1 LEU 146 HA -0.24 -0.01 0.42 -0.75 4.35 3.76 2r1pA1 LEU 146 HB2 -0.18 0.12 0.12 -0.04 1.64 1.66 2r1pA1 LEU 146 HB3 -0.55 -0.05 0.01 -0.04 1.64 1.01 2r1pA1 LEU 146 HG 0.02 0.07 -0.14 -0.04 1.64 1.55 2r1pA1 LEU 146 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.58 2r1pA1 LEU 146 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.92 2r1pA1 THR 147 H -0.13 0.56 -0.15 -0.55 8.28 8.01 2r1pA1 THR 147 HA -0.09 0.05 0.42 -0.75 4.39 4.01 2r1pA1 THR 147 HB -0.02 0.09 0.14 -0.04 4.32 4.48 2r1pA1 THR 147 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2r1pA1 GLN 148 H -0.05 0.40 -0.20 -0.55 8.47 8.08 2r1pA1 GLN 148 HA -0.00 0.05 0.38 -0.75 4.36 4.03 2r1pA1 GLN 148 HB2 -0.01 0.18 0.26 -0.04 2.15 2.54 2r1pA1 GLN 148 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2r1pA1 GLN 148 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.41 2r1pA1 GLN 148 HG3 -0.01 0.18 0.10 -0.04 2.39 2.62 2r1pA1 GLN 148 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.90 2r1pA1 GLN 148 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2r1pA1 PHE 149 H 0.03 0.47 -0.14 -0.55 8.34 8.14 2r1pA1 PHE 149 HA -0.03 0.01 0.41 -0.75 4.62 4.25 2r1pA1 PHE 149 HB2 -0.11 -0.00 0.12 -0.04 3.15 3.12 2r1pA1 PHE 149 HB3 -0.27 0.12 0.20 -0.04 3.06 3.07 2r1pA1 PHE 149 HD2 0.08 0.03 0.03 -0.04 7.28 7.38 2r1pA1 PHE 149 HE2 0.07 -0.01 0.06 -0.04 7.38 7.46 2r1pA1 PHE 149 HZ -0.05 -0.08 0.08 -0.04 7.32 7.23 2r1pA1 PHE 150 H -0.15 0.64 0.00 -0.55 8.34 8.27 2r1pA1 PHE 150 HA -0.29 -0.10 0.51 -0.75 4.62 3.99 2r1pA1 PHE 150 HB2 -0.00 0.14 0.12 -0.04 3.15 3.36 2r1pA1 PHE 150 HB3 -0.04 0.02 0.02 -0.04 3.06 3.02 2r1pA1 PHE 150 HD2 0.01 0.04 -0.18 -0.04 7.28 7.11 2r1pA1 PHE 150 HE2 0.24 0.05 -0.06 -0.04 7.38 7.57 2r1pA1 PHE 150 HZ 0.14 -0.04 -0.04 -0.04 7.32 7.34 2r1pA1 LEU 151 H 0.06 0.70 -0.08 -0.55 8.37 8.50 2r1pA1 LEU 151 HA 0.02 0.07 0.45 -0.75 4.35 4.14 2r1pA1 LEU 151 HB2 0.01 0.06 0.18 -0.04 1.64 1.86 2r1pA1 LEU 151 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2r1pA1 LEU 151 HG 0.05 0.02 0.08 -0.04 1.64 1.75 2r1pA1 LEU 151 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2r1pA1 LEU 151 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 2r1pA1 ARG 152 H -0.03 0.58 -0.12 -0.55 8.46 8.34 2r1pA1 ARG 152 HA 0.02 -0.01 0.41 -0.75 4.34 3.99 2r1pA1 ARG 152 HB2 -0.01 0.03 0.16 -0.04 1.90 2.04 2r1pA1 ARG 152 HB3 -0.10 0.14 0.25 -0.04 1.80 2.05 2r1pA1 ARG 152 HG2 0.07 0.09 -0.08 -0.04 1.67 1.70 2r1pA1 ARG 152 HG3 -0.10 -0.04 0.06 -0.04 1.67 1.55 2r1pA1 ARG 152 HD2 0.11 -0.04 0.06 -0.04 3.22 3.30 2r1pA1 ARG 152 HD3 0.06 -0.05 0.03 -0.04 3.22 3.23 2r1pA1 GLU 153 H -0.19 0.44 -0.12 -0.55 8.60 8.19 2r1pA1 GLU 153 HA -0.04 0.08 0.14 -0.75 4.29 3.71 2r1pA1 GLU 153 HB2 -0.21 0.10 0.18 -0.04 2.09 2.13 2r1pA1 GLU 153 HB3 -0.12 -0.07 0.06 -0.04 1.99 1.82 2r1pA1 GLU 153 HG2 -0.22 -0.02 0.05 -0.04 2.34 2.11 2r1pA1 GLU 153 HG3 -0.89 0.24 0.15 -0.04 2.34 1.79 2r1pA1 ILE 154 H -0.04 0.33 -0.31 -0.55 8.25 7.68 2r1pA1 ILE 154 HA -0.04 0.09 0.51 -0.75 4.18 3.99 2r1pA1 ILE 154 HB -0.01 0.01 0.11 -0.04 1.89 1.95 2r1pA1 ILE 154 HG12 -0.06 0.07 -0.18 -0.04 1.49 1.28 2r1pA1 ILE 154 HG13 -0.05 -0.09 -0.08 -0.04 1.21 0.95 2r1pA1 ILE 154 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.76 2r1pA1 ILE 154 HD13 -0.02 -0.03 -0.23 -0.04 0.88 0.56 2r1pA1 GLN 155 H 0.01 0.59 0.08 -0.55 8.47 8.59 2r1pA1 GLN 155 HA -0.00 0.18 0.58 -0.75 4.36 4.36 2r1pA1 GLN 155 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2r1pA1 GLN 155 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 2r1pA1 GLN 155 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.36 2r1pA1 GLN 155 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 2r1pA1 GLN 155 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2r1pA1 GLN 155 HE22 -0.00 0.09 -0.02 -0.04 7.69 7.72 2r1pA1 HIS 156 H 0.09 0.34 0.12 -0.55 8.41 8.43 2r1pA1 HIS 156 HA -0.01 0.12 0.76 -0.75 4.63 4.74 2r1pA1 HIS 156 HB2 -0.00 -0.09 0.08 -0.04 3.26 3.21 2r1pA1 HIS 156 HB3 -0.01 0.13 0.28 -0.04 3.20 3.55 2r1pA1 HIS 156 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 2r1pA1 HIS 156 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2r1pA1 GLY 157 H 0.07 0.54 0.09 -0.55 8.43 8.59 2r1pA1 GLY 157 HA2 -0.04 0.21 -0.01 -0.51 4.01 3.66 2r1pA1 GLY 157 HA3 -0.12 -0.04 0.21 -0.51 4.01 3.55 2r1pA1 ILE 158 H 0.00 0.51 0.14 -0.55 8.25 8.36 2r1pA1 ILE 158 HA 0.05 0.05 0.60 -0.75 4.18 4.13 2r1pA1 ILE 158 HB 0.03 -0.01 0.17 -0.04 1.89 2.04 2r1pA1 ILE 158 HG12 -0.00 -0.06 0.03 -0.04 1.49 1.42 2r1pA1 ILE 158 HG13 -0.01 0.23 0.05 -0.04 1.21 1.44 2r1pA1 ILE 158 HG23 0.09 -0.06 -0.04 -0.04 0.93 0.87 2r1pA1 ILE 158 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 2r1pA1 GLU 159 H 0.12 0.18 0.19 -0.55 8.60 8.54 2r1pA1 GLU 159 HA 0.13 0.05 0.36 -0.75 4.29 4.07 2r1pA1 GLU 159 HB2 0.08 0.11 -0.20 -0.04 2.09 2.04 2r1pA1 GLU 159 HB3 0.09 -0.03 0.17 -0.04 1.99 2.18 2r1pA1 GLU 159 HG2 0.15 0.04 0.05 -0.04 2.34 2.54 2r1pA1 GLU 159 HG3 0.15 -0.02 -0.04 -0.04 2.34 2.39 2r1pA1 ASP 160 H 0.07 0.06 0.17 -0.55 8.40 8.15 2r1pA1 ASP 160 HA 0.09 0.27 0.75 -0.75 4.63 4.98 2r1pA1 ASP 160 HB2 0.05 0.06 0.18 -0.04 2.71 2.96 2r1pA1 ASP 160 HB3 0.07 -0.01 0.02 -0.04 2.70 2.73 2r1pA1 THR 161 H 0.03 0.58 -0.12 -0.55 8.28 8.22 2r1pA1 THR 161 HA 0.01 0.15 0.43 -0.75 4.39 4.22 2r1pA1 THR 161 HB 0.01 0.05 0.06 -0.04 4.32 4.40 2r1pA1 THR 161 HG23 0.03 -0.06 -0.01 -0.04 1.22 1.15 2r1pA1 GLY 162 H -0.05 0.12 -0.24 -0.55 8.43 7.71 2r1pA1 GLY 162 HA2 -0.15 0.22 0.29 -0.51 4.01 3.86 2r1pA1 GLY 162 HA3 -0.07 0.11 0.39 -0.51 4.01 3.92 2r1pA1 ILE 163 H -0.02 -0.11 -0.55 -0.55 8.25 7.02 2r1pA1 ILE 163 HA -0.02 0.20 0.66 -0.75 4.18 4.27 2r1pA1 ILE 163 HB 0.00 -0.20 0.09 -0.04 1.89 1.73 2r1pA1 ILE 163 HG12 -0.00 0.21 0.06 -0.04 1.49 1.72 2r1pA1 ILE 163 HG13 -0.01 0.10 -0.08 -0.04 1.21 1.18 2r1pA1 ILE 163 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 2r1pA1 ILE 163 HD13 0.01 -0.06 -0.01 -0.04 0.88 0.78 2r1pA1 ARG 164 H -0.03 0.21 0.12 -0.55 8.46 8.22 2r1pA1 ARG 164 HA -0.03 0.17 0.82 -0.75 4.34 4.55 2r1pA1 ARG 164 HB2 -0.03 -0.12 0.03 -0.04 1.90 1.74 2r1pA1 ARG 164 HB3 -0.03 0.35 -0.02 -0.04 1.80 2.06 2r1pA1 ARG 164 HG2 -0.04 -0.05 -0.56 -0.04 1.67 0.98 2r1pA1 ARG 164 HG3 -0.04 0.05 -0.21 -0.04 1.67 1.43 2r1pA1 ARG 164 HD2 -0.03 -0.13 -0.02 -0.04 3.22 3.00 2r1pA1 ARG 164 HD3 -0.03 0.19 -0.01 -0.04 3.22 3.33 2r1pA1 ALA 165 H -0.04 0.60 0.17 -0.55 8.40 8.59 2r1pA1 ALA 165 HA -0.04 -0.06 0.15 -0.75 4.34 3.64 2r1pA1 ALA 165 HB3 -0.06 -0.03 -0.23 -0.04 1.41 1.05 2r1pA1 GLY 166 H -0.05 0.53 0.31 -0.55 8.43 8.68 2r1pA1 GLY 166 HA2 -0.07 0.21 0.92 -0.51 4.01 4.55 2r1pA1 GLY 166 HA3 -0.06 0.05 0.47 -0.51 4.01 3.95 2r1pA1 ILE 167 H -0.08 0.15 0.11 -0.55 8.25 7.88 2r1pA1 ILE 167 HA -0.15 0.35 0.63 -0.75 4.18 4.26 2r1pA1 ILE 167 HB -0.09 0.10 -0.34 -0.04 1.89 1.51 2r1pA1 ILE 167 HG12 -0.04 -0.08 -0.12 -0.04 1.49 1.21 2r1pA1 ILE 167 HG13 -0.15 0.23 -0.13 -0.04 1.21 1.12 2r1pA1 ILE 167 HG23 -0.07 -0.03 -0.29 -0.04 0.93 0.51 2r1pA1 ILE 167 HD13 0.11 -0.02 -0.17 -0.04 0.88 0.77 2r1pA1 ILE 168 H -0.12 0.76 0.19 -0.55 8.25 8.54 2r1pA1 ILE 168 HA -0.17 0.12 0.80 -0.75 4.18 4.18 2r1pA1 ILE 168 HB -0.11 0.12 0.07 -0.04 1.89 1.93 2r1pA1 ILE 168 HG12 -0.15 -0.14 -0.16 -0.04 1.49 1.00 2r1pA1 ILE 168 HG13 -0.12 -0.00 -0.51 -0.04 1.21 0.54 2r1pA1 ILE 168 HG23 -0.33 -0.04 -0.04 -0.04 0.93 0.48 2r1pA1 ILE 168 HD13 -0.05 0.07 -0.20 -0.04 0.88 0.66 2r1pA1 VAL 170 HA 0.14 0.11 0.38 -0.75 4.13 4.01 2r1pA1 VAL 170 HB 0.15 -0.12 0.05 -0.04 2.12 2.16 2r1pA1 VAL 170 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.86 2r1pA1 VAL 170 HG23 0.28 0.03 -0.18 -0.04 0.95 1.04 2r1pA1 ALA 171 H 0.15 0.21 0.18 -0.55 8.40 8.39 2r1pA1 ALA 171 HA 0.26 0.18 1.01 -0.75 4.34 5.04 2r1pA1 ALA 171 HB3 0.21 0.00 -0.14 -0.04 1.41 1.44 2r1pA1 THR 172 H 0.19 0.56 0.25 -0.55 8.28 8.73 2r1pA1 THR 172 HA 0.04 0.10 0.35 -0.75 4.39 4.12 2r1pA1 THR 172 HB 0.01 0.23 -0.03 -0.04 4.32 4.48 2r1pA1 THR 172 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2r1pA1 THR 173 H -0.04 0.26 -0.23 -0.55 8.28 7.72 2r1pA1 THR 173 HA 0.02 0.03 0.72 -0.75 4.39 4.41 2r1pA1 THR 173 HB -0.20 0.02 0.11 -0.04 4.32 4.21 2r1pA1 THR 173 HG23 -0.58 0.00 -0.26 -0.04 1.22 0.34 2r1pA1 GLY 174 H -0.01 -0.00 -0.00 -0.55 8.43 7.87 2r1pA1 GLY 174 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 2r1pA1 GLY 174 HA3 -0.04 0.25 0.87 -0.51 4.01 4.58 2r1pA1 LYS 175 H -0.03 0.13 0.12 -0.55 8.42 8.09 2r1pA1 LYS 175 HA -0.03 -0.00 0.38 -0.75 4.32 3.92 2r1pA1 LYS 175 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.93 2r1pA1 LYS 175 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 2r1pA1 LYS 175 HG2 -0.02 0.24 -0.20 -0.04 1.46 1.44 2r1pA1 LYS 175 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2r1pA1 LYS 175 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2r1pA1 LYS 175 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2r1pA1 LYS 175 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2r1pA1 LYS 175 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2r1pA1 ALA 176 H -0.03 0.07 0.16 -0.55 8.40 8.05 2r1pA1 ALA 176 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 2r1pA1 ALA 176 HB3 -0.03 0.00 0.03 -0.04 1.41 1.36 2r1pA1 THR 177 H 0.02 0.06 0.19 -0.55 8.28 8.00 2r1pA1 THR 177 HA 0.02 0.23 0.69 -0.75 4.39 4.57 2r1pA1 THR 177 HB 0.07 0.05 0.17 -0.04 4.32 4.57 2r1pA1 THR 177 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 2r1pA1 PRO 178 HA 0.02 0.11 0.36 -0.51 4.44 4.42 2r1pA1 PRO 178 HB2 0.08 0.02 0.08 -0.04 2.28 2.41 2r1pA1 PRO 178 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2r1pA1 PRO 178 HG2 0.03 0.07 0.10 -0.04 2.03 2.18 2r1pA1 PRO 178 HG3 0.02 0.08 0.08 -0.04 2.03 2.18 2r1pA1 PRO 178 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 2r1pA1 PRO 178 HD3 0.02 0.19 0.23 -0.04 3.65 4.06 2r1pA1 PHE 179 H 0.19 0.12 -0.13 -0.55 8.34 7.98 2r1pA1 PHE 179 HA 0.02 0.14 0.46 -0.75 4.62 4.49 2r1pA1 PHE 179 HB2 0.02 0.09 0.11 -0.04 3.15 3.33 2r1pA1 PHE 179 HB3 0.03 -0.07 0.06 -0.04 3.06 3.03 2r1pA1 PHE 179 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 2r1pA1 PHE 179 HE2 0.06 0.06 -0.07 -0.04 7.38 7.39 2r1pA1 PHE 179 HZ 0.06 -0.04 -0.19 -0.04 7.32 7.11 2r1pA1 GLN 180 H 0.08 0.01 -0.19 -0.55 8.47 7.84 2r1pA1 GLN 180 HA -0.17 0.07 0.54 -0.75 4.36 4.04 2r1pA1 GLN 180 HB2 0.01 -0.09 0.18 -0.04 2.15 2.20 2r1pA1 GLN 180 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 2r1pA1 GLN 180 HG2 0.08 0.20 0.11 -0.04 2.40 2.75 2r1pA1 GLN 180 HG3 0.14 -0.09 0.07 -0.04 2.39 2.47 2r1pA1 GLN 180 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2r1pA1 GLN 180 HE22 0.10 0.05 -0.02 -0.04 7.69 7.78 2r1pA1 GLU 181 H -0.04 0.56 -0.23 -0.55 8.60 8.34 2r1pA1 GLU 181 HA -0.07 0.02 0.55 -0.75 4.29 4.04 2r1pA1 GLU 181 HB2 -0.02 0.16 0.10 -0.04 2.09 2.29 2r1pA1 GLU 181 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.92 2r1pA1 GLU 181 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.16 2r1pA1 GLU 181 HG3 -0.02 0.21 -0.12 -0.04 2.34 2.37 2r1pA1 LEU 182 H -0.11 0.43 -0.12 -0.55 8.37 8.02 2r1pA1 LEU 182 HA -0.05 0.00 0.45 -0.75 4.35 4.01 2r1pA1 LEU 182 HB2 -0.32 0.20 0.11 -0.04 1.64 1.59 2r1pA1 LEU 182 HB3 -0.08 -0.12 -0.09 -0.04 1.64 1.30 2r1pA1 LEU 182 HG 0.00 0.20 0.13 -0.04 1.64 1.93 2r1pA1 LEU 182 HD13 0.12 -0.04 0.04 -0.04 0.93 1.00 2r1pA1 LEU 182 HD23 0.00 -0.05 0.03 -0.04 0.89 0.83 2r1pA1 VAL 183 H -0.35 0.53 -0.08 -0.55 8.24 7.79 2r1pA1 VAL 183 HA 0.03 -0.01 0.53 -0.75 4.13 3.92 2r1pA1 VAL 183 HB -0.13 0.13 0.23 -0.04 2.12 2.31 2r1pA1 VAL 183 HG13 0.22 0.01 -0.00 -0.04 0.97 1.15 2r1pA1 VAL 183 HG23 -0.59 0.03 -0.01 -0.04 0.95 0.35 2r1pA1 LEU 184 H -0.02 0.57 -0.14 -0.55 8.37 8.23 2r1pA1 LEU 184 HA 0.24 0.04 0.27 -0.75 4.35 4.14 2r1pA1 LEU 184 HB2 -0.09 0.08 0.16 -0.04 1.64 1.75 2r1pA1 LEU 184 HB3 -0.19 0.02 -0.07 -0.04 1.64 1.36 2r1pA1 LEU 184 HG -0.20 0.04 -0.05 -0.04 1.64 1.39 2r1pA1 LEU 184 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 2r1pA1 LEU 184 HD23 -0.36 -0.02 -0.05 -0.04 0.89 0.42 2r1pA1 ARG 185 H 0.03 0.43 -0.23 -0.55 8.46 8.14 2r1pA1 ARG 185 HA 0.12 0.09 0.47 -0.75 4.34 4.27 2r1pA1 ARG 185 HB2 0.02 0.01 0.17 -0.04 1.90 2.05 2r1pA1 ARG 185 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 2r1pA1 ARG 185 HG2 0.03 0.05 -0.02 -0.04 1.67 1.69 2r1pA1 ARG 185 HG3 0.00 0.25 0.08 -0.04 1.67 1.96 2r1pA1 ARG 185 HD2 0.00 -0.08 -0.05 -0.04 3.22 3.05 2r1pA1 ARG 185 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2r1pA1 ALA 186 H 0.08 0.71 -0.01 -0.55 8.40 8.63 2r1pA1 ALA 186 HA 0.06 0.00 0.48 -0.75 4.34 4.13 2r1pA1 ALA 186 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.36 2r1pA1 ALA 187 H 0.31 0.70 -0.15 -0.55 8.40 8.72 2r1pA1 ALA 187 HA 0.24 -0.04 0.47 -0.75 4.34 4.26 2r1pA1 ALA 187 HB3 0.15 0.02 0.02 -0.04 1.41 1.56 2r1pA1 ALA 188 H 0.22 0.54 -0.12 -0.55 8.40 8.50 2r1pA1 ALA 188 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2r1pA1 ALA 188 HB3 0.20 0.02 0.14 -0.04 1.41 1.73 2r1pA1 ARG 189 H 0.10 0.48 -0.16 -0.55 8.46 8.32 2r1pA1 ARG 189 HA 0.04 0.05 0.25 -0.75 4.34 3.93 2r1pA1 ARG 189 HB2 0.06 0.02 0.19 -0.04 1.90 2.12 2r1pA1 ARG 189 HB3 0.04 -0.06 0.01 -0.04 1.80 1.74 2r1pA1 ARG 189 HG2 0.04 0.01 0.02 -0.04 1.67 1.70 2r1pA1 ARG 189 HG3 0.06 0.12 0.08 -0.04 1.67 1.89 2r1pA1 ARG 189 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 2r1pA1 ARG 189 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.12 2r1pA1 ALA 190 H 0.11 0.61 -0.04 -0.55 8.40 8.54 2r1pA1 ALA 190 HA 0.05 -0.01 0.52 -0.75 4.34 4.14 2r1pA1 ALA 190 HB3 0.14 -0.01 0.03 -0.04 1.41 1.53 2r1pA1 SER 191 H 0.02 0.63 -0.16 -0.55 8.46 8.40 2r1pA1 SER 191 HA -0.05 0.05 0.53 -0.75 4.49 4.27 2r1pA1 SER 191 HB2 -0.08 -0.01 0.03 -0.04 3.95 3.86 2r1pA1 SER 191 HB3 -0.05 0.01 0.13 -0.04 3.93 3.98 2r1pA1 LEU 192 H -0.00 0.64 -0.02 -0.55 8.37 8.45 2r1pA1 LEU 192 HA -0.02 0.04 0.48 -0.75 4.35 4.10 2r1pA1 LEU 192 HB2 0.01 0.05 0.15 -0.04 1.64 1.82 2r1pA1 LEU 192 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 2r1pA1 LEU 192 HG 0.00 0.05 0.03 -0.04 1.64 1.69 2r1pA1 LEU 192 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2r1pA1 LEU 192 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2r1pA1 ALA 193 H 0.00 0.45 -0.25 -0.55 8.40 8.06 2r1pA1 ALA 193 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 2r1pA1 ALA 193 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2r1pA1 THR 194 H -0.02 0.29 -0.26 -0.55 8.28 7.75 2r1pA1 THR 194 HA -0.02 0.18 1.04 -0.75 4.39 4.84 2r1pA1 THR 194 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 2r1pA1 THR 194 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2r1pA1 GLY 195 H -0.04 0.68 0.15 -0.55 8.43 8.68 2r1pA1 GLY 195 HA2 -0.06 0.18 0.39 -0.51 4.01 4.01 2r1pA1 GLY 195 HA3 -0.05 -0.10 0.52 -0.51 4.01 3.86 2r1pA1 VAL 196 H -0.07 -0.03 -0.37 -0.55 8.24 7.22 2r1pA1 VAL 196 HA -0.15 0.25 0.55 -0.75 4.13 4.03 2r1pA1 VAL 196 HB -0.08 -0.15 -0.07 -0.04 2.12 1.78 2r1pA1 VAL 196 HG13 -0.12 0.09 -0.51 -0.04 0.97 0.39 2r1pA1 VAL 196 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.81 2r1pA1 PRO 197 HA -0.25 0.11 0.35 -0.51 4.44 4.14 2r1pA1 PRO 197 HB2 -1.24 -0.07 -0.04 -0.04 2.28 0.89 2r1pA1 PRO 197 HB3 -0.81 0.25 0.15 -0.04 2.02 1.57 2r1pA1 PRO 197 HG2 -0.54 -0.23 0.02 -0.04 2.03 1.23 2r1pA1 PRO 197 HG3 -0.89 0.07 -0.05 -0.04 2.03 1.11 2r1pA1 PRO 197 HD2 -0.25 0.20 0.32 -0.04 3.68 3.91 2r1pA1 PRO 197 HD3 -0.30 0.37 0.29 -0.04 3.65 3.96 2r1pA1 VAL 198 H -0.12 0.89 0.44 -0.55 8.24 8.91 2r1pA1 VAL 198 HA -0.08 0.17 0.96 -0.75 4.13 4.42 2r1pA1 VAL 198 HB -0.32 -0.03 0.08 -0.04 2.12 1.81 2r1pA1 VAL 198 HG13 -0.08 -0.04 -0.13 -0.04 0.97 0.69 2r1pA1 VAL 198 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.54 2r1pA1 THR 199 H 0.04 0.82 0.39 -0.55 8.28 8.98 2r1pA1 THR 199 HA 0.17 0.13 0.80 -0.75 4.39 4.74 2r1pA1 THR 199 HB 0.27 0.07 -0.10 -0.04 4.32 4.52 2r1pA1 THR 199 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 2r1pA1 THR 200 H 0.11 0.29 0.27 -0.55 8.28 8.40 2r1pA1 THR 200 HA 0.18 0.58 1.12 -0.75 4.39 5.52 2r1pA1 THR 200 HB 0.19 0.01 -0.08 -0.04 4.32 4.39 2r1pA1 THR 200 HG23 0.33 0.07 -0.23 -0.04 1.22 1.35 2r1pA1 HIS 201 H 0.31 0.65 0.47 -0.55 8.41 9.28 2r1pA1 HIS 201 HA -0.17 0.05 0.75 -0.75 4.63 4.51 2r1pA1 HIS 201 HB2 0.45 0.03 0.11 -0.04 3.26 3.81 2r1pA1 HIS 201 HB3 0.33 -0.09 0.27 -0.04 3.20 3.67 2r1pA1 HIS 201 HD2 0.20 0.26 -0.33 -0.04 6.97 7.05 2r1pA1 HIS 201 HE1 0.43 0.01 -0.02 -0.04 7.75 8.13 2r1pA1 THR 202 H -0.12 0.25 0.03 -0.55 8.28 7.89 2r1pA1 THR 202 HA 0.14 0.20 0.66 -0.75 4.39 4.63 2r1pA1 THR 202 HB 0.06 -0.18 -0.19 -0.04 4.32 3.97 2r1pA1 THR 202 HG23 0.08 -0.00 -0.27 -0.04 1.22 0.98 2r1pA1 SER 203 H 0.06 0.09 0.03 -0.55 8.46 8.10 2r1pA1 SER 203 HA -0.00 0.25 0.77 -0.75 4.49 4.75 2r1pA1 SER 203 HB2 0.00 0.15 0.14 -0.04 3.95 4.20 2r1pA1 SER 203 HB3 -0.01 -0.19 0.18 -0.04 3.93 3.86 2r1pA1 ALA 204 H -0.00 0.39 -0.08 -0.55 8.40 8.16 2r1pA1 ALA 204 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 2r1pA1 ALA 204 HB3 0.06 0.11 -0.08 -0.04 1.41 1.46 2r1pA1 SER 205 H -0.04 0.15 -0.19 -0.55 8.46 7.84 2r1pA1 SER 205 HA -0.08 0.09 0.55 -0.75 4.49 4.29 2r1pA1 SER 205 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 2r1pA1 SER 205 HB3 -0.03 0.09 0.09 -0.04 3.93 4.04 2r1pA1 GLN 206 H -0.10 0.21 -0.48 -0.55 8.47 7.56 2r1pA1 GLN 206 HA -0.11 0.23 0.72 -0.75 4.36 4.44 2r1pA1 GLN 206 HB2 -0.07 -0.04 0.09 -0.04 2.15 2.09 2r1pA1 GLN 206 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 2r1pA1 GLN 206 HG2 -0.06 0.09 -0.08 -0.04 2.40 2.32 2r1pA1 GLN 206 HG3 -0.06 -0.08 -0.16 -0.04 2.39 2.05 2r1pA1 GLN 206 HE21 -0.05 0.11 -0.22 -0.04 6.97 6.77 2r1pA1 GLN 206 HE22 -0.04 -0.07 -0.06 -0.04 7.69 7.47 2r1pA1 ARG 207 H -0.34 0.40 -0.33 -0.55 8.46 7.65 2r1pA1 ARG 207 HA -1.15 0.06 0.32 -0.75 4.34 2.81 2r1pA1 ARG 207 HB2 -0.24 0.16 -0.06 -0.04 1.90 1.72 2r1pA1 ARG 207 HB3 -0.41 -0.08 0.18 -0.04 1.80 1.45 2r1pA1 ARG 207 HG2 -1.01 0.01 0.02 -0.04 1.67 0.65 2r1pA1 ARG 207 HG3 -0.35 0.09 -0.27 -0.04 1.67 1.10 2r1pA1 ARG 207 HD2 -0.10 -0.03 -0.00 -0.04 3.22 3.04 2r1pA1 ARG 207 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.00 2r1pA1 ASP 208 H -0.09 0.24 -0.22 -0.55 8.40 7.77 2r1pA1 ASP 208 HA -0.03 0.09 0.22 -0.75 4.63 4.15 2r1pA1 ASP 208 HB2 0.04 -0.01 -0.05 -0.04 2.71 2.65 2r1pA1 ASP 208 HB3 0.02 0.06 -0.06 -0.04 2.70 2.67 2r1pA1 GLY 209 H 0.23 0.09 -0.38 -0.55 8.43 7.82 2r1pA1 GLY 209 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 2r1pA1 GLY 209 HA3 0.09 0.11 0.13 -0.51 4.01 3.83 2r1pA1 GLU 210 H 0.15 0.37 -0.31 -0.55 8.60 8.27 2r1pA1 GLU 210 HA -0.03 0.12 0.46 -0.75 4.29 4.09 2r1pA1 GLU 210 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 2r1pA1 GLU 210 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2r1pA1 GLU 210 HG2 0.07 0.05 -0.00 -0.04 2.34 2.41 2r1pA1 GLU 210 HG3 0.28 -0.08 0.01 -0.04 2.34 2.51 2r1pA1 GLN 211 H -0.02 0.19 -0.08 -0.55 8.47 8.01 2r1pA1 GLN 211 HA -0.05 0.06 0.31 -0.75 4.36 3.93 2r1pA1 GLN 211 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.16 2r1pA1 GLN 211 HB3 -0.05 0.06 0.13 -0.04 2.02 2.12 2r1pA1 GLN 211 HG2 -0.09 0.01 -0.18 -0.04 2.40 2.11 2r1pA1 GLN 211 HG3 -0.05 0.02 0.05 -0.04 2.39 2.37 2r1pA1 GLN 211 HE21 -0.03 0.03 0.03 -0.04 6.97 6.95 2r1pA1 GLN 211 HE22 -0.04 0.05 0.00 -0.04 7.69 7.67 2r1pA1 GLN 212 H -0.09 0.49 -0.09 -0.55 8.47 8.22 2r1pA1 GLN 212 HA -0.40 -0.02 0.32 -0.75 4.36 3.50 2r1pA1 GLN 212 HB2 -0.10 0.03 0.07 -0.04 2.15 2.11 2r1pA1 GLN 212 HB3 -0.29 0.05 -0.07 -0.04 2.02 1.67 2r1pA1 GLN 212 HG2 -0.13 -0.04 -0.07 -0.04 2.40 2.12 2r1pA1 GLN 212 HG3 -0.06 0.16 -0.07 -0.04 2.39 2.37 2r1pA1 GLN 212 HE21 0.12 0.32 -0.02 -0.04 6.97 7.34 2r1pA1 GLN 212 HE22 0.05 -0.10 -0.06 -0.04 7.69 7.53 2r1pA1 ALA 213 H -0.16 0.65 -0.18 -0.55 8.40 8.17 2r1pA1 ALA 213 HA 0.16 0.03 0.41 -0.75 4.34 4.19 2r1pA1 ALA 213 HB3 -0.27 0.03 0.08 -0.04 1.41 1.21 2r1pA1 ALA 214 H -0.04 0.58 -0.07 -0.55 8.40 8.32 2r1pA1 ALA 214 HA 0.04 0.02 0.44 -0.75 4.34 4.09 2r1pA1 ALA 214 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2r1pA1 ILE 215 H -0.11 0.57 -0.10 -0.55 8.25 8.06 2r1pA1 ILE 215 HA -0.02 0.00 0.52 -0.75 4.18 3.93 2r1pA1 ILE 215 HB -0.31 0.08 0.10 -0.04 1.89 1.72 2r1pA1 ILE 215 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.36 2r1pA1 ILE 215 HG13 -0.09 0.05 0.05 -0.04 1.21 1.18 2r1pA1 ILE 215 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2r1pA1 ILE 215 HD13 -0.11 -0.04 -0.06 -0.04 0.88 0.63 2r1pA1 PHE 216 H -0.19 0.71 -0.00 -0.55 8.34 8.30 2r1pA1 PHE 216 HA 0.06 -0.01 0.51 -0.75 4.62 4.43 2r1pA1 PHE 216 HB2 0.15 0.10 0.09 -0.04 3.15 3.45 2r1pA1 PHE 216 HB3 0.12 0.01 -0.09 -0.04 3.06 3.06 2r1pA1 PHE 216 HD2 0.10 -0.01 -0.13 -0.04 7.28 7.20 2r1pA1 PHE 216 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 2r1pA1 PHE 216 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.17 2r1pA1 GLU 217 H 0.21 0.67 -0.15 -0.55 8.60 8.79 2r1pA1 GLU 217 HA 0.13 0.15 0.40 -0.75 4.29 4.21 2r1pA1 GLU 217 HB2 0.12 0.07 0.17 -0.04 2.09 2.41 2r1pA1 GLU 217 HB3 0.09 -0.07 0.05 -0.04 1.99 2.02 2r1pA1 GLU 217 HG2 0.12 0.06 0.04 -0.04 2.34 2.51 2r1pA1 GLU 217 HG3 0.28 0.02 0.02 -0.04 2.34 2.62 2r1pA1 SER 218 H 0.08 0.44 -0.23 -0.55 8.46 8.21 2r1pA1 SER 218 HA 0.04 0.01 0.36 -0.75 4.49 4.15 2r1pA1 SER 218 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 2r1pA1 SER 218 HB3 0.03 0.11 0.17 -0.04 3.93 4.21 2r1pA1 GLU 219 H 0.10 0.36 -0.53 -0.55 8.60 7.98 2r1pA1 GLU 219 HA 0.05 0.08 0.77 -0.75 4.29 4.44 2r1pA1 GLU 219 HB2 0.14 0.13 0.11 -0.04 2.09 2.42 2r1pA1 GLU 219 HB3 0.08 -0.06 0.10 -0.04 1.99 2.07 2r1pA1 GLU 219 HG2 0.07 0.05 -0.05 -0.04 2.34 2.38 2r1pA1 GLU 219 HG3 0.11 -0.07 0.06 -0.04 2.34 2.40 2r1pA1 GLY 220 H 0.07 0.43 -0.38 -0.55 8.43 8.00 2r1pA1 GLY 220 HA2 0.04 0.05 0.26 -0.51 4.01 3.86 2r1pA1 GLY 220 HA3 0.03 -0.00 0.35 -0.51 4.01 3.88 2r1pA1 LEU 221 H 0.08 0.36 -0.13 -0.55 8.37 8.14 2r1pA1 LEU 221 HA -0.00 0.08 0.56 -0.75 4.35 4.24 2r1pA1 LEU 221 HB2 0.04 -0.03 0.02 -0.04 1.64 1.62 2r1pA1 LEU 221 HB3 0.07 -0.08 -0.10 -0.04 1.64 1.48 2r1pA1 LEU 221 HG -0.09 0.15 -0.26 -0.04 1.64 1.40 2r1pA1 LEU 221 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.85 2r1pA1 LEU 221 HD23 -0.33 -0.04 -0.11 -0.04 0.89 0.37 2r1pA1 SER 222 H -0.03 0.16 0.12 -0.55 8.46 8.16 2r1pA1 SER 222 HA -0.05 0.15 0.57 -0.75 4.49 4.40 2r1pA1 SER 222 HB2 -0.04 0.06 0.12 -0.04 3.95 4.04 2r1pA1 SER 222 HB3 -0.05 0.04 0.12 -0.04 3.93 3.99 2r1pA1 PRO 223 HA -0.55 0.01 0.31 -0.51 4.44 3.70 2r1pA1 PRO 223 HB2 -0.49 0.11 -0.16 -0.04 2.28 1.71 2r1pA1 PRO 223 HB3 -1.87 -0.10 -0.16 -0.04 2.02 -0.15 2r1pA1 PRO 223 HG2 -0.21 0.21 0.13 -0.04 2.03 2.11 2r1pA1 PRO 223 HG3 -0.26 -0.05 0.05 -0.04 2.03 1.73 2r1pA1 PRO 223 HD2 -0.13 0.06 0.22 -0.04 3.68 3.80 2r1pA1 PRO 223 HD3 -0.08 0.26 0.25 -0.04 3.65 4.04 2r1pA1 SER 224 H -0.14 0.02 -0.37 -0.55 8.46 7.43 2r1pA1 SER 224 HA -0.05 0.26 0.48 -0.75 4.49 4.43 2r1pA1 SER 224 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2r1pA1 SER 224 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 2r1pA1 ARG 225 H -0.07 0.49 -0.44 -0.55 8.46 7.90 2r1pA1 ARG 225 HA -0.02 0.28 0.79 -0.75 4.34 4.63 2r1pA1 ARG 225 HB2 -0.09 0.06 0.00 -0.04 1.90 1.83 2r1pA1 ARG 225 HB3 -0.11 -0.06 0.08 -0.04 1.80 1.67 2r1pA1 ARG 225 HG2 -0.06 -0.12 -0.08 -0.04 1.67 1.37 2r1pA1 ARG 225 HG3 -0.07 -0.10 -0.01 -0.04 1.67 1.45 2r1pA1 ARG 225 HD2 -0.07 0.24 0.01 -0.04 3.22 3.35 2r1pA1 ARG 225 HD3 -0.12 -0.01 -0.16 -0.04 3.22 2.89 2r1pA1 VAL 226 H 0.07 0.47 -0.26 -0.55 8.24 7.97 2r1pA1 VAL 226 HA 0.11 0.35 1.17 -0.75 4.13 5.01 2r1pA1 VAL 226 HB 0.23 0.07 0.05 -0.04 2.12 2.43 2r1pA1 VAL 226 HG13 0.20 -0.06 -0.35 -0.04 0.97 0.72 2r1pA1 VAL 226 HG23 -0.33 0.00 -0.27 -0.04 0.95 0.32 2r1pA1 CYS 227 H 0.23 0.62 0.30 -0.55 8.50 9.10 2r1pA1 CYS 227 HA -0.04 0.32 0.98 -0.75 4.58 5.09 2r1pA1 CYS 227 HB2 -0.72 0.11 -0.11 -0.04 2.97 2.21 2r1pA1 CYS 227 HB3 -0.01 -0.03 0.13 -0.04 2.97 3.02 2r1pA1 ILE 228 H 0.02 0.70 0.18 -0.55 8.25 8.59 2r1pA1 ILE 228 HA 0.07 0.06 0.78 -0.75 4.18 4.34 2r1pA1 ILE 228 HB -0.07 0.01 0.22 -0.04 1.89 2.01 2r1pA1 ILE 228 HG12 0.01 0.19 -0.06 -0.04 1.49 1.58 2r1pA1 ILE 228 HG13 -0.24 -0.04 -0.03 -0.04 1.21 0.86 2r1pA1 ILE 228 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 2r1pA1 ILE 228 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.73 2r1pA1 GLY 229 H 0.01 0.22 0.10 -0.55 8.43 8.22 2r1pA1 GLY 229 HA2 -0.06 -0.00 0.50 -0.51 4.01 3.94 2r1pA1 GLY 229 HA3 -0.14 0.33 0.42 -0.51 4.01 4.10 2r1pA1 HIS 230 H -0.10 0.14 0.18 -0.55 8.41 8.09 2r1pA1 HIS 230 HA -0.14 -0.05 0.28 -0.75 4.63 3.97 2r1pA1 HIS 230 HB2 -0.15 0.07 0.18 -0.04 3.26 3.33 2r1pA1 HIS 230 HB3 -0.14 -0.01 0.25 -0.04 3.20 3.25 2r1pA1 HIS 230 HD2 -1.07 0.06 0.11 -0.04 6.97 6.02 2r1pA1 HIS 230 HE1 -0.64 0.05 -0.06 -0.04 7.75 7.06 2r1pA1 SER 231 H 0.01 0.68 0.02 -0.55 8.46 8.63 2r1pA1 SER 231 HA 0.10 0.01 0.04 -0.75 4.49 3.89 2r1pA1 SER 231 HB2 -0.02 0.09 -0.12 -0.04 3.95 3.86 2r1pA1 SER 231 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 2r1pA1 ASP 232 H 0.02 -0.00 -0.07 -0.55 8.40 7.80 2r1pA1 ASP 232 HA 0.03 0.27 0.66 -0.75 4.63 4.85 2r1pA1 ASP 232 HB2 0.04 0.10 0.12 -0.04 2.71 2.92 2r1pA1 ASP 232 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 2r1pA1 ASP 233 H 0.03 0.37 -0.36 -0.55 8.40 7.89 2r1pA1 ASP 233 HA 0.02 0.17 0.56 -0.75 4.63 4.62 2r1pA1 ASP 233 HB2 0.01 0.23 0.19 -0.04 2.71 3.10 2r1pA1 ASP 233 HB3 0.00 -0.12 0.13 -0.04 2.70 2.67 2r1pA1 THR 234 H 0.06 0.38 -0.37 -0.55 8.28 7.80 2r1pA1 THR 234 HA 0.03 0.16 0.78 -0.75 4.39 4.61 2r1pA1 THR 234 HB 0.02 -0.03 -0.33 -0.04 4.32 3.94 2r1pA1 THR 234 HG23 0.18 0.04 -0.07 -0.04 1.22 1.33 2r1pA1 ASP 235 H 0.03 0.14 0.08 -0.55 8.40 8.11 2r1pA1 ASP 235 HA 0.04 0.28 0.77 -0.75 4.63 4.96 2r1pA1 ASP 235 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 2r1pA1 ASP 235 HB3 0.03 0.00 0.18 -0.04 2.70 2.87 2r1pA1 ASP 236 H 0.07 0.07 -0.25 -0.55 8.40 7.74 2r1pA1 ASP 236 HA 0.05 0.11 0.55 -0.75 4.63 4.60 2r1pA1 ASP 236 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2r1pA1 ASP 236 HB3 0.14 0.04 0.18 -0.04 2.70 3.03 2r1pA1 LEU 237 H 0.05 0.37 0.27 -0.55 8.37 8.51 2r1pA1 LEU 237 HA 0.03 0.08 0.23 -0.75 4.35 3.92 2r1pA1 LEU 237 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 2r1pA1 LEU 237 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 2r1pA1 LEU 237 HG 0.04 0.09 -0.03 -0.04 1.64 1.69 2r1pA1 LEU 237 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 2r1pA1 LEU 237 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 2r1pA1 SER 238 H 0.05 0.07 -0.16 -0.55 8.46 7.88 2r1pA1 SER 238 HA 0.03 0.17 0.58 -0.75 4.49 4.52 2r1pA1 SER 238 HB2 0.05 -0.07 0.05 -0.04 3.95 3.95 2r1pA1 SER 238 HB3 0.05 0.06 -0.05 -0.04 3.93 3.95 2r1pA1 TYR 239 H 0.16 0.07 -0.21 -0.55 8.29 7.76 2r1pA1 TYR 239 HA -0.02 0.07 0.40 -0.75 4.56 4.25 2r1pA1 TYR 239 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 2r1pA1 TYR 239 HB3 -0.02 0.17 0.16 -0.04 2.98 3.25 2r1pA1 TYR 239 HD2 -0.03 0.04 0.01 -0.04 7.15 7.14 2r1pA1 TYR 239 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.65 2r1pA1 LEU 240 H -0.02 0.36 -0.11 -0.55 8.37 8.06 2r1pA1 LEU 240 HA -0.43 0.03 0.26 -0.75 4.35 3.46 2r1pA1 LEU 240 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.54 2r1pA1 LEU 240 HB3 -0.13 0.04 -0.05 -0.04 1.64 1.46 2r1pA1 LEU 240 HG 0.05 0.10 -0.07 -0.04 1.64 1.68 2r1pA1 LEU 240 HD13 0.01 0.06 -0.14 -0.04 0.93 0.82 2r1pA1 LEU 240 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 2r1pA1 THR 241 H -0.08 0.58 -0.12 -0.55 8.28 8.11 2r1pA1 THR 241 HA -0.39 0.07 0.44 -0.75 4.39 3.74 2r1pA1 THR 241 HB 0.03 0.01 0.04 -0.04 4.32 4.37 2r1pA1 THR 241 HG23 0.04 -0.00 0.02 -0.04 1.22 1.24 2r1pA1 GLY 242 H -0.08 0.41 -0.39 -0.55 8.43 7.82 2r1pA1 GLY 242 HA2 -0.03 0.02 0.46 -0.51 4.01 3.94 2r1pA1 GLY 242 HA3 -0.04 0.04 0.31 -0.51 4.01 3.81 2r1pA1 LEU 243 H -0.21 0.42 -0.14 -0.55 8.37 7.90 2r1pA1 LEU 243 HA -0.00 0.01 0.36 -0.75 4.35 3.96 2r1pA1 LEU 243 HB2 -0.26 0.11 0.11 -0.04 1.64 1.56 2r1pA1 LEU 243 HB3 -0.13 0.01 -0.05 -0.04 1.64 1.44 2r1pA1 LEU 243 HG -0.38 0.14 0.02 -0.04 1.64 1.37 2r1pA1 LEU 243 HD13 -0.50 -0.05 -0.09 -0.04 0.93 0.25 2r1pA1 LEU 243 HD23 -0.29 -0.03 -0.19 -0.04 0.89 0.34 2r1pA1 ALA 244 H -0.26 0.50 -0.07 -0.55 8.40 8.02 2r1pA1 ALA 244 HA -0.12 0.27 0.28 -0.75 4.34 4.01 2r1pA1 ALA 244 HB3 -0.68 -0.01 0.06 -0.04 1.41 0.74 2r1pA1 ALA 245 H -0.26 0.64 -0.17 -0.55 8.40 8.06 2r1pA1 ALA 245 HA 0.19 0.01 0.44 -0.75 4.34 4.22 2r1pA1 ALA 245 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 2r1pA1 ARG 246 H 0.04 0.36 -0.29 -0.55 8.46 8.01 2r1pA1 ARG 246 HA 0.04 0.06 0.71 -0.75 4.34 4.40 2r1pA1 ARG 246 HB2 0.28 0.08 0.13 -0.04 1.90 2.35 2r1pA1 ARG 246 HB3 0.15 -0.06 0.13 -0.04 1.80 1.98 2r1pA1 ARG 246 HG2 0.08 -0.06 0.03 -0.04 1.67 1.68 2r1pA1 ARG 246 HG3 0.06 0.04 -0.00 -0.04 1.67 1.73 2r1pA1 ARG 246 HD2 0.06 -0.09 -0.04 -0.04 3.22 3.11 2r1pA1 ARG 246 HD3 0.09 0.04 -0.11 -0.04 3.22 3.20 2r1pA1 GLY 247 H -0.00 0.44 -0.39 -0.55 8.43 7.93 2r1pA1 GLY 247 HA2 -0.03 0.06 0.19 -0.51 4.01 3.72 2r1pA1 GLY 247 HA3 -0.11 0.03 0.56 -0.51 4.01 3.97 2r1pA1 TYR 248 H 0.02 0.19 -0.12 -0.55 8.29 7.83 2r1pA1 TYR 248 HA -0.01 0.35 0.45 -0.75 4.56 4.59 2r1pA1 TYR 248 HB2 -0.07 -0.10 -0.17 -0.04 3.06 2.68 2r1pA1 TYR 248 HB3 -0.04 0.04 -0.07 -0.04 2.98 2.86 2r1pA1 TYR 248 HD2 0.01 0.14 -0.01 -0.04 7.15 7.25 2r1pA1 TYR 248 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 2r1pA1 LEU 249 H 0.03 0.66 0.35 -0.55 8.37 8.86 2r1pA1 LEU 249 HA -0.07 0.19 0.70 -0.75 4.35 4.41 2r1pA1 LEU 249 HB2 -0.27 0.03 0.03 -0.04 1.64 1.38 2r1pA1 LEU 249 HB3 -0.31 -0.13 -0.19 -0.04 1.64 0.97 2r1pA1 LEU 249 HG -0.45 -0.02 -0.14 -0.04 1.64 0.98 2r1pA1 LEU 249 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.68 2r1pA1 LEU 249 HD23 0.03 0.03 -0.07 -0.04 0.89 0.85 2r1pA1 VAL 250 H -0.08 0.87 0.27 -0.55 8.24 8.74 2r1pA1 VAL 250 HA -0.07 0.08 0.89 -0.75 4.13 4.28 2r1pA1 VAL 250 HB -0.07 0.07 0.17 -0.04 2.12 2.24 2r1pA1 VAL 250 HG13 -0.08 -0.05 -0.15 -0.04 0.97 0.65 2r1pA1 VAL 250 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 2r1pA1 GLY 251 H -0.06 0.63 0.10 -0.55 8.43 8.55 2r1pA1 GLY 251 HA2 -0.08 0.24 0.58 -0.51 4.01 4.24 2r1pA1 GLY 251 HA3 -0.06 -0.05 0.21 -0.51 4.01 3.61 2r1pA1 LEU 252 H -0.04 0.94 0.26 -0.55 8.37 8.99 2r1pA1 LEU 252 HA -0.00 -0.15 0.80 -0.75 4.35 4.24 2r1pA1 LEU 252 HB2 -0.00 0.07 0.21 -0.04 1.64 1.88 2r1pA1 LEU 252 HB3 0.02 -0.00 0.11 -0.04 1.64 1.72 2r1pA1 LEU 252 HG -0.02 0.16 -0.16 -0.04 1.64 1.58 2r1pA1 LEU 252 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 2r1pA1 LEU 252 HD23 0.00 -0.03 -0.30 -0.04 0.89 0.52 2r1pA1 ASP 253 H -0.02 0.07 -0.02 -0.55 8.40 7.89 2r1pA1 ASP 253 HA -0.02 0.08 0.76 -0.75 4.63 4.70 2r1pA1 ASP 253 HB2 -0.03 0.03 -0.00 -0.04 2.71 2.66 2r1pA1 ASP 253 HB3 -0.01 0.07 -0.30 -0.04 2.70 2.42 2r1pA1 ARG 254 H -0.05 0.02 -0.14 -0.55 8.46 7.74 2r1pA1 ARG 254 HA -0.23 0.40 0.67 -0.75 4.34 4.43 2r1pA1 ARG 254 HB2 -0.22 -0.11 -0.00 -0.04 1.90 1.52 2r1pA1 ARG 254 HB3 -0.57 0.09 0.15 -0.04 1.80 1.43 2r1pA1 ARG 254 HG2 -1.00 0.18 -0.08 -0.04 1.67 0.72 2r1pA1 ARG 254 HG3 -0.35 -0.17 -0.40 -0.04 1.67 0.70 2r1pA1 ARG 254 HD2 -0.53 -0.11 -0.01 -0.04 3.22 2.53 2r1pA1 ARG 254 HD3 -0.54 0.11 0.01 -0.04 3.22 2.75 2r1pA1 MET 255 H 0.03 0.45 -0.07 -0.55 8.47 8.33 2r1pA1 MET 255 HA 0.13 -0.02 0.07 -0.75 4.52 3.95 2r1pA1 MET 255 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 2r1pA1 MET 255 HB3 0.26 -0.05 -0.05 -0.04 2.03 2.15 2r1pA1 MET 255 HG2 0.01 0.10 0.07 -0.04 2.63 2.77 2r1pA1 MET 255 HG3 -0.00 -0.03 0.01 -0.04 2.56 2.49 2r1pA1 MET 255 HE3 0.05 0.02 -0.13 -0.04 2.10 2.00 2r1pA1 PRO 256 HA -0.47 0.07 0.48 -0.51 4.44 4.01 2r1pA1 PRO 256 HB2 -0.64 0.04 0.02 -0.04 2.28 1.65 2r1pA1 PRO 256 HB3 -1.41 -0.05 0.02 -0.04 2.02 0.54 2r1pA1 PRO 256 HG2 0.41 0.10 -0.16 -0.04 2.03 2.34 2r1pA1 PRO 256 HG3 -0.13 -0.02 -0.05 -0.04 2.03 1.80 2r1pA1 PRO 256 HD2 0.27 0.17 -0.25 -0.04 3.68 3.82 2r1pA1 PRO 256 HD3 0.18 -0.01 0.05 -0.04 3.65 3.82 2r1pA1 TYR 257 H 0.34 0.54 -0.28 -0.55 8.29 8.34 2r1pA1 TYR 257 HA -0.11 -0.04 0.50 -0.75 4.56 4.15 2r1pA1 TYR 257 HB2 0.09 0.12 0.18 -0.04 3.06 3.42 2r1pA1 TYR 257 HB3 0.18 0.10 0.01 -0.04 2.98 3.22 2r1pA1 TYR 257 HD2 0.20 0.03 -0.07 -0.04 7.15 7.28 2r1pA1 TYR 257 HE2 0.19 0.03 -0.07 -0.04 6.85 6.97 2r1pA1 SER 258 H -0.09 0.25 0.19 -0.55 8.46 8.26 2r1pA1 SER 258 HA 0.17 0.24 0.51 -0.75 4.49 4.65 2r1pA1 SER 258 HB2 0.13 0.14 -0.23 -0.04 3.95 3.95 2r1pA1 SER 258 HB3 0.09 0.01 -0.04 -0.04 3.93 3.95 2r1pA1 ALA 259 H 0.17 0.75 0.01 -0.55 8.40 8.79 2r1pA1 ALA 259 HA 0.17 0.21 0.71 -0.75 4.34 4.68 2r1pA1 ALA 259 HB3 0.18 0.03 -0.15 -0.04 1.41 1.43 2r1pA1 ILE 260 H 0.09 0.12 -0.34 -0.55 8.25 7.57 2r1pA1 ILE 260 HA 0.06 -0.03 0.40 -0.75 4.18 3.85 2r1pA1 ILE 260 HB 0.06 0.04 0.01 -0.04 1.89 1.97 2r1pA1 ILE 260 HG12 0.04 0.04 -0.03 -0.04 1.49 1.50 2r1pA1 ILE 260 HG13 0.06 -0.03 -0.21 -0.04 1.21 0.99 2r1pA1 ILE 260 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 2r1pA1 ILE 260 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.73 2r1pA1 GLY 261 H 0.04 0.05 0.24 -0.55 8.43 8.23 2r1pA1 GLY 261 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 2r1pA1 GLY 261 HA3 0.04 0.23 0.61 -0.51 4.01 4.39 2r1pA1 LEU 262 H 0.06 0.55 -0.06 -0.55 8.37 8.38 2r1pA1 LEU 262 HA 0.05 0.17 0.81 -0.75 4.35 4.63 2r1pA1 LEU 262 HB2 0.10 0.15 -0.07 -0.04 1.64 1.78 2r1pA1 LEU 262 HB3 0.09 -0.15 0.16 -0.04 1.64 1.70 2r1pA1 LEU 262 HG 0.07 0.13 -0.38 -0.04 1.64 1.42 2r1pA1 LEU 262 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 2r1pA1 LEU 262 HD23 0.05 0.05 -0.04 -0.04 0.89 0.92 2r1pA1 GLU 263 H 0.04 0.06 0.04 -0.55 8.60 8.20 2r1pA1 GLU 263 HA 0.04 0.12 0.38 -0.75 4.29 4.08 2r1pA1 GLU 263 HB2 0.03 0.01 0.06 -0.04 2.09 2.14 2r1pA1 GLU 263 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 2r1pA1 GLU 263 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 2r1pA1 GLU 263 HG3 0.05 0.10 0.02 -0.04 2.34 2.46 2r1pA1 GLY 264 H 0.03 0.05 -0.51 -0.55 8.43 7.45 2r1pA1 GLY 264 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 2r1pA1 GLY 264 HA3 0.01 0.02 0.22 -0.51 4.01 3.75 2r1pA1 ASN 265 H 0.03 0.71 -0.39 -0.55 8.53 8.33 2r1pA1 ASN 265 HA 0.00 0.11 0.86 -0.75 4.76 4.98 2r1pA1 ASN 265 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 2r1pA1 ASN 265 HB3 0.04 0.18 0.26 -0.04 2.79 3.24 2r1pA1 ASN 265 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2r1pA1 ASN 265 HD22 0.04 0.10 0.04 -0.04 7.74 7.89 2r1pA1 ALA 266 H -0.01 0.26 0.08 -0.55 8.40 8.17 2r1pA1 ALA 266 HA -0.00 0.15 0.25 -0.75 4.34 3.98 2r1pA1 ALA 266 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 2r1pA1 SER 267 H -0.04 0.08 -0.16 -0.55 8.46 7.79 2r1pA1 SER 267 HA -0.00 0.15 0.56 -0.75 4.49 4.43 2r1pA1 SER 267 HB2 -0.31 0.01 0.07 -0.04 3.95 3.67 2r1pA1 SER 267 HB3 -0.18 0.03 0.09 -0.04 3.93 3.83 2r1pA1 ALA 268 H -0.02 0.08 -0.21 -0.55 8.40 7.71 2r1pA1 ALA 268 HA -0.41 0.06 0.41 -0.75 4.34 3.65 2r1pA1 ALA 268 HB3 0.15 0.06 0.08 -0.04 1.41 1.66 2r1pA1 LEU 269 H 0.01 0.63 -0.07 -0.55 8.37 8.39 2r1pA1 LEU 269 HA 0.06 0.02 0.32 -0.75 4.35 4.00 2r1pA1 LEU 269 HB2 0.03 0.15 0.08 -0.04 1.64 1.86 2r1pA1 LEU 269 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 2r1pA1 LEU 269 HG 0.02 0.05 -0.00 -0.04 1.64 1.67 2r1pA1 LEU 269 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2r1pA1 LEU 269 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2r1pA1 ALA 270 H -0.02 0.36 -0.40 -0.55 8.40 7.80 2r1pA1 ALA 270 HA 0.00 0.00 0.19 -0.75 4.34 3.78 2r1pA1 ALA 270 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 2r1pA1 LEU 271 H -0.22 0.25 -0.33 -0.55 8.37 7.53 2r1pA1 LEU 271 HA -0.12 0.07 0.35 -0.75 4.35 3.89 2r1pA1 LEU 271 HB2 -0.58 -0.06 0.04 -0.04 1.64 1.00 2r1pA1 LEU 271 HB3 -0.89 0.02 0.13 -0.04 1.64 0.86 2r1pA1 LEU 271 HG -0.16 0.07 -0.27 -0.04 1.64 1.24 2r1pA1 LEU 271 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.87 2r1pA1 LEU 271 HD23 -0.32 -0.02 -0.07 -0.04 0.89 0.44 2r1pA1 PHE 272 H -0.34 0.64 0.03 -0.55 8.34 8.12 2r1pA1 PHE 272 HA 0.20 0.12 0.42 -0.75 4.62 4.61 2r1pA1 PHE 272 HB2 0.04 0.07 -0.14 -0.04 3.15 3.07 2r1pA1 PHE 272 HB3 0.06 -0.12 -0.30 -0.04 3.06 2.66 2r1pA1 PHE 272 HD2 -0.12 0.04 -0.18 -0.04 7.28 6.97 2r1pA1 PHE 272 HE2 -0.27 -0.02 -0.08 -0.04 7.38 6.96 2r1pA1 PHE 272 HZ -0.11 -0.04 -0.06 -0.04 7.32 7.06 2r1pA1 GLY 273 H 0.10 0.41 -0.11 -0.55 8.43 8.28 2r1pA1 GLY 273 HA2 0.08 0.08 0.30 -0.51 4.01 3.95 2r1pA1 GLY 273 HA3 0.11 0.10 0.54 -0.51 4.01 4.25 2r1pA1 THR 274 H 0.06 0.16 0.14 -0.55 8.28 8.09 2r1pA1 THR 274 HA 0.07 0.11 0.83 -0.75 4.39 4.65 2r1pA1 THR 274 HB 0.04 -0.01 0.17 -0.04 4.32 4.47 2r1pA1 THR 274 HG23 0.05 0.00 -0.14 -0.04 1.22 1.08 2r1pA1 ARG 275 H 0.08 0.23 -0.01 -0.55 8.46 8.21 2r1pA1 ARG 275 HA 0.03 0.11 0.88 -0.75 4.34 4.60 2r1pA1 ARG 275 HB2 0.06 0.11 0.07 -0.04 1.90 2.10 2r1pA1 ARG 275 HB3 0.04 0.02 -0.00 -0.04 1.80 1.81 2r1pA1 ARG 275 HG2 0.03 0.00 -0.02 -0.04 1.67 1.63 2r1pA1 ARG 275 HG3 0.04 -0.13 -0.15 -0.04 1.67 1.39 2r1pA1 ARG 275 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.10 2r1pA1 ARG 275 HD3 0.04 0.06 -0.04 -0.04 3.22 3.24 2r1pA1 SER 276 H -0.01 0.06 0.15 -0.55 8.46 8.12 2r1pA1 SER 276 HA 0.05 0.19 0.39 -0.75 4.49 4.36 2r1pA1 SER 276 HB2 -0.18 0.00 0.14 -0.04 3.95 3.87 2r1pA1 SER 276 HB3 -0.06 0.09 0.11 -0.04 3.93 4.04 2r1pA1 TRP 277 H 0.22 0.19 0.13 -0.55 7.97 7.96 2r1pA1 TRP 277 HA 0.03 0.31 0.50 -0.75 4.62 4.70 2r1pA1 TRP 277 HB2 0.22 0.05 0.04 -0.04 3.23 3.51 2r1pA1 TRP 277 HB3 0.04 0.09 0.12 -0.04 3.23 3.45 2r1pA1 TRP 277 HD1 0.07 0.05 0.06 -0.04 7.22 7.36 2r1pA1 TRP 277 HE1 0.08 0.04 0.00 -0.04 10.20 10.29 2r1pA1 TRP 277 HE3 -0.22 -0.07 -0.41 -0.04 7.59 6.86 2r1pA1 TRP 277 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.37 2r1pA1 TRP 277 HZ3 -0.54 0.03 -0.15 -0.04 7.13 6.43 2r1pA1 TRP 277 HH2 -0.11 0.10 -0.05 -0.04 7.19 7.09 2r1pA1 GLN 278 H -0.94 0.07 -0.14 -0.55 8.47 6.91 2r1pA1 GLN 278 HA -1.14 0.12 0.45 -0.75 4.36 3.04 2r1pA1 GLN 278 HB2 -0.56 -0.06 0.05 -0.04 2.15 1.53 2r1pA1 GLN 278 HB3 -0.51 0.07 -0.01 -0.04 2.02 1.52 2r1pA1 GLN 278 HG2 -0.84 0.08 0.00 -0.04 2.40 1.59 2r1pA1 GLN 278 HG3 -2.99 0.03 -0.01 -0.04 2.39 -0.62 2r1pA1 GLN 278 HE21 -0.29 0.03 0.01 -0.04 6.97 6.68 2r1pA1 GLN 278 HE22 -0.44 0.06 -0.00 -0.04 7.69 7.27 2r1pA1 THR 279 H -0.17 0.02 -0.29 -0.55 8.28 7.28 2r1pA1 THR 279 HA -0.02 0.05 0.40 -0.75 4.39 4.06 2r1pA1 THR 279 HB -0.01 0.18 0.08 -0.04 4.32 4.53 2r1pA1 THR 279 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 2r1pA1 ARG 280 H 0.04 0.48 -0.21 -0.55 8.46 8.22 2r1pA1 ARG 280 HA 0.06 0.06 0.41 -0.75 4.34 4.11 2r1pA1 ARG 280 HB2 0.16 0.17 0.15 -0.04 1.90 2.34 2r1pA1 ARG 280 HB3 0.09 -0.15 -0.08 -0.04 1.80 1.62 2r1pA1 ARG 280 HG2 0.07 0.10 -0.03 -0.04 1.67 1.76 2r1pA1 ARG 280 HG3 0.08 0.03 -0.06 -0.04 1.67 1.69 2r1pA1 ARG 280 HD2 0.17 0.18 -0.07 -0.04 3.22 3.46 2r1pA1 ARG 280 HD3 0.08 -0.24 -0.35 -0.04 3.22 2.67 2r1pA1 ALA 281 H 0.07 0.67 -0.07 -0.55 8.40 8.53 2r1pA1 ALA 281 HA 0.13 -0.02 0.44 -0.75 4.34 4.14 2r1pA1 ALA 281 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 2r1pA1 LEU 282 H 0.09 0.61 -0.23 -0.55 8.37 8.30 2r1pA1 LEU 282 HA 0.20 -0.00 0.45 -0.75 4.35 4.25 2r1pA1 LEU 282 HB2 0.07 0.20 0.10 -0.04 1.64 1.97 2r1pA1 LEU 282 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.58 2r1pA1 LEU 282 HG 0.22 0.17 -0.01 -0.04 1.64 1.98 2r1pA1 LEU 282 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 2r1pA1 LEU 282 HD23 0.14 -0.01 0.01 -0.04 0.89 0.98 2r1pA1 LEU 283 H 0.07 0.49 -0.39 -0.55 8.37 8.00 2r1pA1 LEU 283 HA 0.05 -0.00 0.59 -0.75 4.35 4.24 2r1pA1 LEU 283 HB2 0.05 0.18 0.06 -0.04 1.64 1.88 2r1pA1 LEU 283 HB3 0.03 -0.07 -0.11 -0.04 1.64 1.45 2r1pA1 LEU 283 HG 0.05 0.15 0.10 -0.04 1.64 1.90 2r1pA1 LEU 283 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 2r1pA1 LEU 283 HD23 0.04 -0.05 0.00 -0.04 0.89 0.84 2r1pA1 ILE 284 H 0.07 0.33 -0.10 -0.55 8.25 8.00 2r1pA1 ILE 284 HA 0.04 0.05 0.58 -0.75 4.18 4.09 2r1pA1 ILE 284 HB 0.10 0.13 0.11 -0.04 1.89 2.19 2r1pA1 ILE 284 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 2r1pA1 ILE 284 HG13 0.06 -0.00 0.12 -0.04 1.21 1.35 2r1pA1 ILE 284 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 2r1pA1 ILE 284 HD13 0.07 -0.01 0.03 -0.04 0.88 0.94 2r1pA1 LYS 285 H 0.09 0.33 -0.12 -0.55 8.42 8.17 2r1pA1 LYS 285 HA 0.03 0.03 0.47 -0.75 4.32 4.11 2r1pA1 LYS 285 HB2 0.06 0.01 0.10 -0.04 1.87 1.99 2r1pA1 LYS 285 HB3 0.05 0.11 0.12 -0.04 1.79 2.03 2r1pA1 LYS 285 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.26 2r1pA1 LYS 285 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2r1pA1 LYS 285 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.63 2r1pA1 LYS 285 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2r1pA1 LYS 285 HE2 -0.04 0.04 0.03 -0.04 2.99 2.97 2r1pA1 LYS 285 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 2r1pA1 ALA 286 H 0.05 0.55 -0.15 -0.55 8.40 8.31 2r1pA1 ALA 286 HA 0.03 0.01 0.30 -0.75 4.34 3.93 2r1pA1 ALA 286 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 2r1pA1 LEU 287 H 0.05 0.52 -0.30 -0.55 8.37 8.10 2r1pA1 LEU 287 HA 0.14 0.04 0.45 -0.75 4.35 4.23 2r1pA1 LEU 287 HB2 0.05 0.13 0.06 -0.04 1.64 1.84 2r1pA1 LEU 287 HB3 0.10 0.00 -0.12 -0.04 1.64 1.58 2r1pA1 LEU 287 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 2r1pA1 LEU 287 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2r1pA1 LEU 287 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2r1pA1 ILE 288 H 0.04 0.61 -0.16 -0.55 8.25 8.19 2r1pA1 ILE 288 HA 0.02 -0.11 0.38 -0.75 4.18 3.72 2r1pA1 ILE 288 HB 0.02 0.12 0.18 -0.04 1.89 2.17 2r1pA1 ILE 288 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 2r1pA1 ILE 288 HG13 0.02 0.12 0.02 -0.04 1.21 1.33 2r1pA1 ILE 288 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2r1pA1 ILE 288 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2r1pA1 ASP 289 H 0.02 0.77 -0.15 -0.55 8.40 8.49 2r1pA1 ASP 289 HA -0.01 0.01 0.27 -0.75 4.63 4.14 2r1pA1 ASP 289 HB2 0.02 0.11 0.11 -0.04 2.71 2.90 2r1pA1 ASP 289 HB3 0.00 -0.06 0.07 -0.04 2.70 2.66 2r1pA1 ARG 290 H 0.03 0.26 -0.67 -0.55 8.46 7.52 2r1pA1 ARG 290 HA -0.04 0.14 0.76 -0.75 4.34 4.45 2r1pA1 ARG 290 HB2 0.17 0.05 0.11 -0.04 1.90 2.19 2r1pA1 ARG 290 HB3 0.10 -0.06 0.15 -0.04 1.80 1.95 2r1pA1 ARG 290 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.58 2r1pA1 ARG 290 HG3 0.04 0.04 -0.15 -0.04 1.67 1.55 2r1pA1 ARG 290 HD2 0.09 0.04 -0.09 -0.04 3.22 3.22 2r1pA1 ARG 290 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.20 2r1pA1 GLY 291 H -0.09 0.48 -0.20 -0.55 8.43 8.08 2r1pA1 GLY 291 HA2 -0.14 0.01 0.29 -0.51 4.01 3.65 2r1pA1 GLY 291 HA3 -0.31 0.12 0.47 -0.51 4.01 3.78 2r1pA1 TYR 292 H -0.03 0.51 0.00 -0.55 8.29 8.22 2r1pA1 TYR 292 HA -0.01 0.21 0.56 -0.75 4.56 4.56 2r1pA1 TYR 292 HB2 -0.01 0.09 -0.05 -0.04 3.06 3.05 2r1pA1 TYR 292 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.93 2r1pA1 TYR 292 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.99 2r1pA1 TYR 292 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.70 2r1pA1 LYS 293 H 0.00 0.18 -0.26 -0.55 8.42 7.78 2r1pA1 LYS 293 HA 0.02 0.04 0.30 -0.75 4.32 3.94 2r1pA1 LYS 293 HB2 -0.01 0.02 0.04 -0.04 1.87 1.89 2r1pA1 LYS 293 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 2r1pA1 LYS 293 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 2r1pA1 LYS 293 HG3 -0.01 0.06 -0.20 -0.04 1.46 1.27 2r1pA1 LYS 293 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2r1pA1 LYS 293 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2r1pA1 LYS 293 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2r1pA1 LYS 293 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 2r1pA1 ASP 294 H 0.02 0.12 -0.34 -0.55 8.40 7.66 2r1pA1 ASP 294 HA -0.01 0.11 0.45 -0.75 4.63 4.42 2r1pA1 ASP 294 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 2r1pA1 ASP 294 HB3 0.00 0.06 0.07 -0.04 2.70 2.80 2r1pA1 ARG 295 H 0.05 0.46 -0.50 -0.55 8.46 7.91 2r1pA1 ARG 295 HA -0.02 0.25 0.78 -0.75 4.34 4.59 2r1pA1 ARG 295 HB2 0.02 -0.06 0.04 -0.04 1.90 1.86 2r1pA1 ARG 295 HB3 -0.02 0.25 0.21 -0.04 1.80 2.19 2r1pA1 ARG 295 HG2 0.10 -0.20 -0.23 -0.04 1.67 1.30 2r1pA1 ARG 295 HG3 0.27 -0.09 -0.03 -0.04 1.67 1.78 2r1pA1 ARG 295 HD2 0.09 -0.07 -0.07 -0.04 3.22 3.14 2r1pA1 ARG 295 HD3 0.03 0.19 0.04 -0.04 3.22 3.44 2r1pA1 ILE 296 H -0.03 0.32 -0.21 -0.55 8.25 7.79 2r1pA1 ILE 296 HA -0.05 0.18 1.03 -0.75 4.18 4.58 2r1pA1 ILE 296 HB -0.02 0.10 0.09 -0.04 1.89 2.01 2r1pA1 ILE 296 HG12 0.00 -0.04 -0.11 -0.04 1.49 1.31 2r1pA1 ILE 296 HG13 0.02 0.15 -0.21 -0.04 1.21 1.14 2r1pA1 ILE 296 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.65 2r1pA1 ILE 296 HD13 0.03 -0.06 -0.10 -0.04 0.88 0.71 2r1pA1 LEU 297 H -0.09 0.58 0.27 -0.55 8.37 8.59 2r1pA1 LEU 297 HA -0.09 0.32 0.85 -0.75 4.35 4.67 2r1pA1 LEU 297 HB2 -0.17 -0.14 -0.10 -0.04 1.64 1.19 2r1pA1 LEU 297 HB3 -0.12 -0.04 -0.09 -0.04 1.64 1.35 2r1pA1 LEU 297 HG -0.25 -0.03 -0.54 -0.04 1.64 0.79 2r1pA1 LEU 297 HD13 -0.74 -0.00 -0.19 -0.04 0.93 -0.05 2r1pA1 LEU 297 HD23 -0.12 0.09 -0.18 -0.04 0.89 0.64 2r1pA1 VAL 298 H -0.07 0.37 0.18 -0.55 8.24 8.17 2r1pA1 VAL 298 HA -0.03 0.31 0.92 -0.75 4.13 4.57 2r1pA1 VAL 298 HB -0.06 0.05 0.05 -0.04 2.12 2.12 2r1pA1 VAL 298 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2r1pA1 VAL 298 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2r1pA1 SER 299 H -0.03 0.54 0.45 -0.55 8.46 8.87 2r1pA1 SER 299 HA -0.04 0.16 0.68 -0.75 4.49 4.54 2r1pA1 SER 299 HB2 0.06 -0.00 -0.38 -0.04 3.95 3.59 2r1pA1 SER 299 HB3 0.11 0.16 0.14 -0.04 3.93 4.30 2r1pA1 HIS 300 H 0.28 0.10 0.24 -0.55 8.41 8.48 2r1pA1 HIS 300 HA 0.11 0.08 0.96 -0.75 4.63 5.03 2r1pA1 HIS 300 HB2 0.25 -0.15 -0.10 -0.04 3.26 3.23 2r1pA1 HIS 300 HB3 0.22 0.06 -0.07 -0.04 3.20 3.37 2r1pA1 HIS 300 HD2 -0.01 0.05 -0.05 -0.04 6.97 6.92 2r1pA1 HIS 300 HE1 0.06 0.27 0.03 -0.04 7.75 8.07 2r1pA1 ASP 301 H 0.24 0.30 0.34 -0.55 8.40 8.74 2r1pA1 ASP 301 HA 0.32 0.01 0.27 -0.75 4.63 4.48 2r1pA1 ASP 301 HB2 -0.15 0.07 -0.16 -0.04 2.71 2.43 2r1pA1 ASP 301 HB3 -0.16 0.13 0.12 -0.04 2.70 2.74 2r1pA1 TRP 302 H 0.35 -0.06 -0.08 -0.55 7.97 7.64 2r1pA1 TRP 302 HA 0.01 0.22 0.61 -0.75 4.62 4.71 2r1pA1 TRP 302 HB2 -0.15 -0.03 -0.10 -0.04 3.23 2.90 2r1pA1 TRP 302 HB3 -0.29 -0.03 -0.12 -0.04 3.23 2.75 2r1pA1 TRP 302 HD1 -0.54 -0.03 -0.07 -0.04 7.22 6.54 2r1pA1 TRP 302 HE1 -0.07 0.05 0.03 -0.04 10.20 10.17 2r1pA1 TRP 302 HE3 0.05 0.06 -0.15 -0.04 7.59 7.51 2r1pA1 TRP 302 HZ2 -0.11 0.05 -0.33 -0.04 7.44 7.01 2r1pA1 TRP 302 HZ3 -0.35 0.01 -0.13 -0.04 7.13 6.62 2r1pA1 TRP 302 HH2 -0.29 0.10 0.03 -0.04 7.19 6.99 2r1pA1 LEU 303 H -1.31 0.32 0.16 -0.55 8.37 6.99 2r1pA1 LEU 303 HA -0.41 0.53 0.46 -0.75 4.35 4.18 2r1pA1 LEU 303 HB2 -0.30 -0.01 -0.01 -0.04 1.64 1.28 2r1pA1 LEU 303 HB3 -0.25 -0.06 -0.11 -0.04 1.64 1.17 2r1pA1 LEU 303 HG -0.61 -0.02 -0.18 -0.04 1.64 0.78 2r1pA1 LEU 303 HD13 -0.89 -0.05 -0.05 -0.04 0.93 -0.10 2r1pA1 LEU 303 HD23 -0.57 0.04 -0.31 -0.04 0.89 0.01 2r1pA1 PHE 304 H -0.12 0.60 0.21 -0.55 8.34 8.48 2r1pA1 PHE 304 HA 0.03 0.20 0.93 -0.75 4.62 5.02 2r1pA1 PHE 304 HB2 0.01 0.10 0.16 -0.04 3.15 3.38 2r1pA1 PHE 304 HB3 0.04 -0.03 0.06 -0.04 3.06 3.08 2r1pA1 PHE 304 HD2 0.09 -0.00 0.07 -0.04 7.28 7.40 2r1pA1 PHE 304 HE2 0.13 -0.00 -0.04 -0.04 7.38 7.43 2r1pA1 PHE 304 HZ 0.10 -0.02 -0.16 -0.04 7.32 7.20 2r1pA1 GLY 305 H 0.00 0.21 0.25 -0.55 8.43 8.35 2r1pA1 GLY 305 HA2 0.24 0.16 0.49 -0.51 4.01 4.40 2r1pA1 GLY 305 HA3 0.13 0.01 0.33 -0.51 4.01 3.97 2r1pA1 PHE 306 H 0.51 0.22 -0.13 -0.55 8.34 8.38 2r1pA1 PHE 306 HA 0.02 0.23 0.94 -0.75 4.62 5.06 2r1pA1 PHE 306 HB2 -0.07 0.05 -0.48 -0.04 3.15 2.62 2r1pA1 PHE 306 HB3 0.03 -0.08 0.01 -0.04 3.06 2.98 2r1pA1 PHE 306 HD2 -0.08 0.05 -0.04 -0.04 7.28 7.16 2r1pA1 PHE 306 HE2 -0.04 0.04 -0.15 -0.04 7.38 7.19 2r1pA1 PHE 306 HZ -0.11 0.06 -0.11 -0.04 7.32 7.11 2r1pA1 SER 307 H 0.24 0.60 0.27 -0.55 8.46 9.03 2r1pA1 SER 307 HA -0.18 0.23 0.96 -0.75 4.49 4.75 2r1pA1 SER 307 HB2 -1.56 0.04 0.07 -0.04 3.95 2.46 2r1pA1 SER 307 HB3 -0.64 -0.03 -0.02 -0.04 3.93 3.19 2r1pA1 SER 308 H 0.15 0.20 -0.07 -0.55 8.46 8.19 2r1pA1 SER 308 HA -0.11 0.17 0.48 -0.75 4.49 4.27 2r1pA1 SER 308 HB2 0.29 0.01 0.08 -0.04 3.95 4.30 2r1pA1 SER 308 HB3 0.05 0.07 -0.10 -0.04 3.93 3.91 2r1pA1 TYR 309 H -0.24 0.08 -0.71 -0.55 8.29 6.87 2r1pA1 TYR 309 HA -0.16 0.19 0.60 -0.75 4.56 4.43 2r1pA1 TYR 309 HB2 -0.57 0.00 -0.29 -0.04 3.06 2.16 2r1pA1 TYR 309 HB3 -1.00 0.02 -0.03 -0.04 2.98 1.93 2r1pA1 TYR 309 HD2 -0.20 0.07 0.02 -0.04 7.15 7.00 2r1pA1 TYR 309 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.61 2r1pA1 VAL 310 H -1.10 0.08 0.06 -0.55 8.24 6.73 2r1pA1 VAL 310 HA -0.26 0.13 0.57 -0.75 4.13 3.82 2r1pA1 VAL 310 HB -0.24 0.03 0.11 -0.04 2.12 1.98 2r1pA1 VAL 310 HG13 -0.63 0.00 0.05 -0.04 0.97 0.35 2r1pA1 VAL 310 HG23 -0.28 -0.00 -0.11 -0.04 0.95 0.52 2r1pA1 THR 311 H -0.10 0.10 0.18 -0.55 8.28 7.91 2r1pA1 THR 311 HA 0.00 0.12 0.34 -0.75 4.39 4.09 2r1pA1 THR 311 HB -0.07 -0.02 0.15 -0.04 4.32 4.34 2r1pA1 THR 311 HG23 -0.18 0.02 0.02 -0.04 1.22 1.04 2r1pA1 ASN 312 H -0.13 0.18 0.20 -0.55 8.53 8.24 2r1pA1 ASN 312 HA -0.07 -0.02 0.36 -0.75 4.76 4.29 2r1pA1 ASN 312 HB2 -0.06 0.25 -0.04 -0.04 2.88 2.99 2r1pA1 ASN 312 HB3 -0.04 -0.05 0.18 -0.04 2.79 2.84 2r1pA1 ASN 312 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.90 2r1pA1 ASN 312 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 2r1pA1 ILE 313 H -0.07 0.52 -0.55 -0.55 8.25 7.59 2r1pA1 ILE 313 HA 0.03 0.04 0.45 -0.75 4.18 3.94 2r1pA1 ILE 313 HB -0.08 0.04 0.00 -0.04 1.89 1.81 2r1pA1 ILE 313 HG12 0.07 0.02 -0.08 -0.04 1.49 1.46 2r1pA1 ILE 313 HG13 0.19 -0.01 -0.14 -0.04 1.21 1.21 2r1pA1 ILE 313 HG23 -0.32 0.02 -0.10 -0.04 0.93 0.49 2r1pA1 ILE 313 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 2r1pA1 MET 314 H 0.03 0.11 -0.25 -0.55 8.47 7.81 2r1pA1 MET 314 HA 0.03 0.10 0.38 -0.75 4.52 4.28 2r1pA1 MET 314 HB2 0.12 -0.05 -0.01 -0.04 2.15 2.18 2r1pA1 MET 314 HB3 0.06 -0.00 -0.01 -0.04 2.03 2.04 2r1pA1 MET 314 HG2 0.11 0.12 -0.13 -0.04 2.63 2.70 2r1pA1 MET 314 HG3 0.07 0.03 -0.13 -0.04 2.56 2.49 2r1pA1 MET 314 HE3 -0.28 0.02 -0.01 -0.04 2.10 1.78 2r1pA1 ASP 315 H 0.02 0.11 -0.24 -0.55 8.40 7.74 2r1pA1 ASP 315 HA 0.05 0.09 0.44 -0.75 4.63 4.46 2r1pA1 ASP 315 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 2r1pA1 ASP 315 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 2r1pA1 VAL 316 H 0.05 0.33 -0.16 -0.55 8.24 7.91 2r1pA1 VAL 316 HA 0.06 0.05 0.52 -0.75 4.13 4.01 2r1pA1 VAL 316 HB 0.14 0.11 0.18 -0.04 2.12 2.51 2r1pA1 VAL 316 HG13 0.17 -0.01 -0.05 -0.04 0.97 1.03 2r1pA1 VAL 316 HG23 0.05 0.02 0.03 -0.04 0.95 1.00 2r1pA1 MET 317 H 0.06 0.55 -0.10 -0.55 8.47 8.43 2r1pA1 MET 317 HA -0.06 0.02 0.29 -0.75 4.52 4.02 2r1pA1 MET 317 HB2 -0.16 0.06 0.13 -0.04 2.15 2.14 2r1pA1 MET 317 HB3 -0.65 0.01 -0.00 -0.04 2.03 1.35 2r1pA1 MET 317 HG2 -0.39 -0.00 -0.02 -0.04 2.63 2.17 2r1pA1 MET 317 HG3 0.13 0.10 0.03 -0.04 2.56 2.78 2r1pA1 MET 317 HE3 -1.28 0.03 -0.03 -0.04 2.10 0.77 2r1pA1 ASP 318 H 0.11 0.51 -0.20 -0.55 8.40 8.28 2r1pA1 ASP 318 HA 0.33 0.10 0.22 -0.75 4.63 4.53 2r1pA1 ASP 318 HB2 0.10 0.02 0.11 -0.04 2.71 2.90 2r1pA1 ASP 318 HB3 0.12 -0.02 0.03 -0.04 2.70 2.78 2r1pA1 ARG 319 H 0.08 0.33 -0.42 -0.55 8.46 7.89 2r1pA1 ARG 319 HA 0.04 0.04 0.52 -0.75 4.34 4.18 2r1pA1 ARG 319 HB2 0.05 0.14 0.21 -0.04 1.90 2.26 2r1pA1 ARG 319 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 2r1pA1 ARG 319 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2r1pA1 ARG 319 HG3 0.04 0.12 0.04 -0.04 1.67 1.83 2r1pA1 ARG 319 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2r1pA1 ARG 319 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 2r1pA1 ILE 320 H 0.04 0.45 -0.03 -0.55 8.25 8.16 2r1pA1 ILE 320 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 2r1pA1 ILE 320 HB -0.03 0.06 0.20 -0.04 1.89 2.07 2r1pA1 ILE 320 HG12 -0.01 0.00 0.05 -0.04 1.49 1.49 2r1pA1 ILE 320 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 2r1pA1 ILE 320 HG23 -0.14 -0.03 0.06 -0.04 0.93 0.77 2r1pA1 ILE 320 HD13 -0.18 -0.04 -0.07 -0.04 0.88 0.55 2r1pA1 ASN 321 H 0.05 0.47 -0.38 -0.55 8.53 8.12 2r1pA1 ASN 321 HA -0.23 0.16 0.89 -0.75 4.76 4.82 2r1pA1 ASN 321 HB2 -0.60 0.09 -0.15 -0.04 2.88 2.18 2r1pA1 ASN 321 HB3 -0.80 0.04 0.09 -0.04 2.79 2.08 2r1pA1 ASN 321 HD21 -1.22 0.35 0.08 -0.04 7.03 6.20 2r1pA1 ASN 321 HD22 -2.70 0.01 0.02 -0.04 7.74 5.03 2r1pA1 PRO 322 HA 0.01 0.13 0.51 -0.51 4.44 4.58 2r1pA1 PRO 322 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.23 2r1pA1 PRO 322 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 2r1pA1 PRO 322 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 2r1pA1 PRO 322 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 2r1pA1 PRO 322 HD2 -0.05 0.02 0.16 -0.04 3.68 3.76 2r1pA1 PRO 322 HD3 -0.03 0.35 -0.46 -0.04 3.65 3.47 2r1pA1 ASP 323 H -0.10 0.09 -0.35 -0.55 8.40 7.48 2r1pA1 ASP 323 HA 0.07 0.14 0.21 -0.75 4.63 4.30 2r1pA1 ASP 323 HB2 0.03 0.00 -0.05 -0.04 2.71 2.65 2r1pA1 ASP 323 HB3 0.02 -0.11 -0.21 -0.04 2.70 2.36 2r1pA1 GLY 324 H -0.49 0.49 -0.35 -0.55 8.43 7.53 2r1pA1 GLY 324 HA2 -1.59 0.09 0.31 -0.51 4.01 2.30 2r1pA1 GLY 324 HA3 -0.21 0.04 0.33 -0.51 4.01 3.65 2r1pA1 MET 325 H -0.09 0.23 0.20 -0.55 8.47 8.27 2r1pA1 MET 325 HA -1.17 0.01 0.40 -0.75 4.52 3.00 2r1pA1 MET 325 HB2 0.07 0.11 0.05 -0.04 2.15 2.35 2r1pA1 MET 325 HB3 -0.01 0.04 0.12 -0.04 2.03 2.15 2r1pA1 MET 325 HG2 -0.06 -0.10 -0.02 -0.04 2.63 2.41 2r1pA1 MET 325 HG3 -0.02 -0.03 -0.08 -0.04 2.56 2.39 2r1pA1 MET 325 HE3 -0.19 -0.04 -0.22 -0.04 2.10 1.61 2r1pA1 ALA 326 H -0.13 0.54 -0.19 -0.55 8.40 8.08 2r1pA1 ALA 326 HA -0.15 0.20 0.82 -0.75 4.34 4.46 2r1pA1 ALA 326 HB3 -0.41 0.04 -0.06 -0.04 1.41 0.94 2r1pA1 PHE 327 H -0.02 0.39 -0.39 -0.55 8.34 7.77 2r1pA1 PHE 327 HA -0.20 0.05 0.20 -0.75 4.62 3.91 2r1pA1 PHE 327 HB2 -0.34 0.04 -0.02 -0.04 3.15 2.79 2r1pA1 PHE 327 HB3 0.00 0.01 0.04 -0.04 3.06 3.07 2r1pA1 PHE 327 HD2 -0.26 -0.02 -0.15 -0.04 7.28 6.81 2r1pA1 PHE 327 HE2 -0.52 0.04 -0.15 -0.04 7.38 6.71 2r1pA1 PHE 327 HZ -2.26 -0.05 -0.08 -0.04 7.32 4.90 2r1pA1 VAL 328 H 0.62 0.15 -0.29 -0.55 8.24 8.17 2r1pA1 VAL 328 HA -0.21 -0.07 0.39 -0.75 4.13 3.49 2r1pA1 VAL 328 HB -0.02 0.12 0.01 -0.04 2.12 2.18 2r1pA1 VAL 328 HG13 0.10 0.02 -0.19 -0.04 0.97 0.87 2r1pA1 VAL 328 HG23 -0.48 -0.03 -0.12 -0.04 0.95 0.28 2r1pA1 PRO 329 HA 0.00 0.00 0.40 -0.51 4.44 4.33 2r1pA1 PRO 329 HB2 -0.23 0.18 0.02 -0.04 2.28 2.20 2r1pA1 PRO 329 HB3 -0.48 0.05 0.05 -0.04 2.02 1.60 2r1pA1 PRO 329 HG2 -0.22 0.08 0.10 -0.04 2.03 1.95 2r1pA1 PRO 329 HG3 -0.40 0.08 -0.03 -0.04 2.03 1.64 2r1pA1 PRO 329 HD2 0.04 -0.10 -0.27 -0.04 3.68 3.30 2r1pA1 PRO 329 HD3 -0.00 0.11 -0.01 -0.04 3.65 3.70 2r1pA1 LEU 330 H -0.21 0.45 -0.31 -0.55 8.37 7.76 2r1pA1 LEU 330 HA -0.14 0.15 0.54 -0.75 4.35 4.16 2r1pA1 LEU 330 HB2 -0.22 -0.02 0.01 -0.04 1.64 1.37 2r1pA1 LEU 330 HB3 -0.14 -0.07 -0.01 -0.04 1.64 1.37 2r1pA1 LEU 330 HG -0.20 0.09 0.03 -0.04 1.64 1.52 2r1pA1 LEU 330 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.63 2r1pA1 LEU 330 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.73 2r1pA1 ARG 331 H -0.52 0.51 -0.01 -0.55 8.46 7.89 2r1pA1 ARG 331 HA -0.29 0.19 0.93 -0.75 4.34 4.41 2r1pA1 ARG 331 HB2 -2.02 0.05 0.09 -0.04 1.90 -0.03 2r1pA1 ARG 331 HB3 -1.52 -0.08 -0.04 -0.04 1.80 0.12 2r1pA1 ARG 331 HG2 -0.50 -0.03 -0.27 -0.04 1.67 0.84 2r1pA1 ARG 331 HG3 -0.85 -0.04 -0.03 -0.04 1.67 0.71 2r1pA1 ARG 331 HD2 -0.26 -0.06 -0.01 -0.04 3.22 2.85 2r1pA1 ARG 331 HD3 -0.17 0.09 -0.03 -0.04 3.22 3.07 2r1pA1 VAL 332 H -0.58 0.32 0.22 -0.55 8.24 7.66 2r1pA1 VAL 332 HA 0.08 -0.00 0.41 -0.75 4.13 3.86 2r1pA1 VAL 332 HB -0.11 0.09 0.20 -0.04 2.12 2.25 2r1pA1 VAL 332 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 2r1pA1 VAL 332 HG23 -0.21 -0.01 -0.05 -0.04 0.95 0.64 2r1pA1 ILE 333 H -0.04 0.63 0.02 -0.55 8.25 8.31 2r1pA1 ILE 333 HA 0.08 -0.02 0.32 -0.75 4.18 3.81 2r1pA1 ILE 333 HB 0.05 0.25 0.14 -0.04 1.89 2.27 2r1pA1 ILE 333 HG12 0.10 0.03 -0.13 -0.04 1.49 1.46 2r1pA1 ILE 333 HG13 0.27 0.05 -0.06 -0.04 1.21 1.42 2r1pA1 ILE 333 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2r1pA1 ILE 333 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.80 2r1pA1 PRO 334 HA 0.04 0.03 0.41 -0.51 4.44 4.41 2r1pA1 PRO 334 HB2 0.06 0.07 -0.05 -0.04 2.28 2.32 2r1pA1 PRO 334 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 2r1pA1 PRO 334 HG2 -0.03 0.27 -0.03 -0.04 2.03 2.19 2r1pA1 PRO 334 HG3 -0.00 0.00 -0.00 -0.04 2.03 1.98 2r1pA1 PRO 334 HD2 -0.05 -0.03 -0.73 -0.04 3.68 2.83 2r1pA1 PRO 334 HD3 -0.02 0.28 -0.08 -0.04 3.65 3.79 2r1pA1 PHE 335 H 0.27 0.47 -0.37 -0.55 8.34 8.16 2r1pA1 PHE 335 HA 0.10 -0.01 0.42 -0.75 4.62 4.37 2r1pA1 PHE 335 HB2 0.42 0.05 0.11 -0.04 3.15 3.69 2r1pA1 PHE 335 HB3 0.27 0.16 0.20 -0.04 3.06 3.65 2r1pA1 PHE 335 HD2 0.08 0.04 -0.08 -0.04 7.28 7.28 2r1pA1 PHE 335 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.11 2r1pA1 PHE 335 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.09 2r1pA1 LEU 336 H 0.27 0.62 -0.08 -0.55 8.37 8.62 2r1pA1 LEU 336 HA -0.04 -0.01 0.48 -0.75 4.35 4.02 2r1pA1 LEU 336 HB2 0.09 0.16 0.12 -0.04 1.64 1.96 2r1pA1 LEU 336 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 2r1pA1 LEU 336 HG 0.30 0.16 0.06 -0.04 1.64 2.11 2r1pA1 LEU 336 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 2r1pA1 LEU 336 HD23 0.19 0.01 -0.04 -0.04 0.89 1.00 2r1pA1 ARG 337 H 0.04 0.58 -0.15 -0.55 8.46 8.38 2r1pA1 ARG 337 HA -0.00 0.21 0.45 -0.75 4.34 4.24 2r1pA1 ARG 337 HB2 0.02 0.10 0.11 -0.04 1.90 2.09 2r1pA1 ARG 337 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2r1pA1 ARG 337 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 2r1pA1 ARG 337 HG3 0.01 0.03 0.02 -0.04 1.67 1.68 2r1pA1 ARG 337 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.12 2r1pA1 ARG 337 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2r1pA1 GLU 338 H -0.03 0.63 -0.18 -0.55 8.60 8.48 2r1pA1 GLU 338 HA -0.04 0.02 0.43 -0.75 4.29 3.95 2r1pA1 GLU 338 HB2 -0.08 0.09 0.14 -0.04 2.09 2.20 2r1pA1 GLU 338 HB3 -0.05 -0.09 0.09 -0.04 1.99 1.89 2r1pA1 GLU 338 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 2r1pA1 GLU 338 HG3 0.01 0.19 0.11 -0.04 2.34 2.61 2r1pA1 LYS 339 H -0.16 0.33 -0.44 -0.55 8.42 7.60 2r1pA1 LYS 339 HA -0.14 0.07 0.71 -0.75 4.32 4.21 2r1pA1 LYS 339 HB2 -0.20 0.06 0.13 -0.04 1.87 1.81 2r1pA1 LYS 339 HB3 -0.15 -0.08 0.15 -0.04 1.79 1.67 2r1pA1 LYS 339 HG2 -0.32 -0.01 -0.01 -0.04 1.46 1.08 2r1pA1 LYS 339 HG3 -0.71 0.21 0.01 -0.04 1.46 0.93 2r1pA1 LYS 339 HD2 -0.62 -0.04 -0.05 -0.04 1.69 0.95 2r1pA1 LYS 339 HD3 -0.20 -0.03 0.02 -0.04 1.68 1.43 2r1pA1 LYS 339 HE2 -0.15 -0.07 -0.03 -0.04 2.99 2.71 2r1pA1 LYS 339 HE3 -0.15 -0.01 -0.00 -0.04 2.99 2.78 2r1pA1 GLY 340 H -0.06 0.47 -0.47 -0.55 8.43 7.83 2r1pA1 GLY 340 HA2 -0.03 0.02 0.22 -0.51 4.01 3.70 2r1pA1 GLY 340 HA3 -0.04 0.06 0.48 -0.51 4.01 4.00 2r1pA1 VAL 341 H -0.03 0.40 -0.10 -0.55 8.24 7.96 2r1pA1 VAL 341 HA -0.01 0.09 0.66 -0.75 4.13 4.11 2r1pA1 VAL 341 HB 0.00 -0.04 -0.13 -0.04 2.12 1.92 2r1pA1 VAL 341 HG13 0.00 0.01 -0.10 -0.04 0.97 0.83 2r1pA1 VAL 341 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 2r1pA1 PRO 342 HA -0.01 0.16 0.45 -0.51 4.44 4.53 2r1pA1 PRO 342 HB2 -0.01 -0.28 -0.03 -0.04 2.28 1.92 2r1pA1 PRO 342 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2r1pA1 PRO 342 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2r1pA1 PRO 342 HG3 -0.01 0.13 0.13 -0.04 2.03 2.23 2r1pA1 PRO 342 HD2 -0.01 0.00 0.22 -0.04 3.68 3.85 2r1pA1 PRO 342 HD3 -0.01 0.38 0.38 -0.04 3.65 4.35 2r1pA1 PRO 343 HA 0.01 0.12 0.30 -0.51 4.44 4.36 2r1pA1 PRO 343 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2r1pA1 PRO 343 HB3 0.01 0.08 0.07 -0.04 2.02 2.15 2r1pA1 PRO 343 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2r1pA1 PRO 343 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 2r1pA1 PRO 343 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2r1pA1 PRO 343 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2r1pA1 GLU 344 H -0.00 0.16 -0.11 -0.55 8.60 8.09 2r1pA1 GLU 344 HA -0.00 0.10 0.50 -0.75 4.29 4.13 2r1pA1 GLU 344 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2r1pA1 GLU 344 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 2r1pA1 GLU 344 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2r1pA1 GLU 344 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.29 2r1pA1 THR 345 H -0.01 0.18 -0.39 -0.55 8.28 7.52 2r1pA1 THR 345 HA -0.01 0.07 0.44 -0.75 4.39 4.13 2r1pA1 THR 345 HB -0.01 0.18 0.09 -0.04 4.32 4.53 2r1pA1 THR 345 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 2r1pA1 LEU 346 H -0.01 0.39 -0.19 -0.55 8.37 8.02 2r1pA1 LEU 346 HA -0.02 0.02 0.24 -0.75 4.35 3.83 2r1pA1 LEU 346 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 2r1pA1 LEU 346 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 2r1pA1 LEU 346 HG 0.01 0.07 -0.18 -0.04 1.64 1.50 2r1pA1 LEU 346 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 2r1pA1 LEU 346 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 2r1pA1 ALA 347 H -0.01 0.65 -0.06 -0.55 8.40 8.42 2r1pA1 ALA 347 HA -0.05 0.04 0.51 -0.75 4.34 4.09 2r1pA1 ALA 347 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2r1pA1 GLY 348 H -0.03 0.52 -0.22 -0.55 8.43 8.15 2r1pA1 GLY 348 HA2 -0.03 -0.07 0.51 -0.51 4.01 3.91 2r1pA1 GLY 348 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 2r1pA1 VAL 349 H -0.06 0.44 -0.19 -0.55 8.24 7.89 2r1pA1 VAL 349 HA -0.06 0.15 0.46 -0.75 4.13 3.93 2r1pA1 VAL 349 HB -0.07 0.03 0.15 -0.04 2.12 2.19 2r1pA1 VAL 349 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.71 2r1pA1 VAL 349 HG23 -0.02 0.06 0.05 -0.04 0.95 0.99 2r1pA1 THR 350 H -0.18 0.45 -0.02 -0.55 8.28 7.98 2r1pA1 THR 350 HA -0.33 0.13 0.64 -0.75 4.39 4.06 2r1pA1 THR 350 HB -1.77 -0.06 0.08 -0.04 4.32 2.52 2r1pA1 THR 350 HG23 -0.38 -0.01 -0.01 -0.04 1.22 0.78 2r1pA1 VAL 351 H -0.13 0.34 -0.16 -0.55 8.24 7.74 2r1pA1 VAL 351 HA -0.07 0.33 0.85 -0.75 4.13 4.49 2r1pA1 VAL 351 HB -0.04 0.06 0.11 -0.04 2.12 2.20 2r1pA1 VAL 351 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 2r1pA1 VAL 351 HG23 -0.03 -0.03 -0.27 -0.04 0.95 0.57 2r1pA1 ALA 352 H -0.05 0.23 0.22 -0.55 8.40 8.26 2r1pA1 ALA 352 HA -0.01 0.02 0.34 -0.75 4.34 3.94 2r1pA1 ALA 352 HB3 -0.02 0.00 0.17 -0.04 1.41 1.53 2r1pA1 ASN 353 H -0.04 0.58 0.04 -0.55 8.53 8.56 2r1pA1 ASN 353 HA -0.01 0.00 0.33 -0.75 4.76 4.33 2r1pA1 ASN 353 HB2 -0.06 0.27 0.24 -0.04 2.88 3.29 2r1pA1 ASN 353 HB3 -0.06 -0.06 -0.05 -0.04 2.79 2.58 2r1pA1 ASN 353 HD21 -0.03 0.26 0.28 -0.04 7.03 7.50 2r1pA1 ASN 353 HD22 -0.05 0.54 0.24 -0.04 7.74 8.42 2r1pA1 PRO 354 HA 0.12 0.02 0.54 -0.51 4.44 4.60 2r1pA1 PRO 354 HB2 0.02 0.12 -0.14 -0.04 2.28 2.24 2r1pA1 PRO 354 HB3 0.06 -0.08 -0.06 -0.04 2.02 1.89 2r1pA1 PRO 354 HG2 -0.07 0.24 -0.06 -0.04 2.03 2.10 2r1pA1 PRO 354 HG3 -0.05 -0.07 0.07 -0.04 2.03 1.94 2r1pA1 PRO 354 HD2 -0.06 -0.08 -0.68 -0.04 3.68 2.83 2r1pA1 PRO 354 HD3 -0.07 0.38 0.05 -0.04 3.65 3.97 2r1pA1 ALA 355 H 0.01 0.53 -0.28 -0.55 8.40 8.12 2r1pA1 ALA 355 HA 0.01 0.00 0.43 -0.75 4.34 4.03 2r1pA1 ALA 355 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2r1pA1 ARG 356 H 0.03 0.58 -0.04 -0.55 8.46 8.47 2r1pA1 ARG 356 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 2r1pA1 ARG 356 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 2r1pA1 ARG 356 HB3 0.05 0.12 0.14 -0.04 1.80 2.07 2r1pA1 ARG 356 HG2 0.02 0.06 -0.02 -0.04 1.67 1.70 2r1pA1 ARG 356 HG3 0.01 -0.09 0.05 -0.04 1.67 1.60 2r1pA1 ARG 356 HD2 0.01 0.08 0.01 -0.04 3.22 3.29 2r1pA1 ARG 356 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 2r1pA1 PHE 357 H 0.18 0.40 -0.22 -0.55 8.34 8.15 2r1pA1 PHE 357 HA -0.04 0.10 0.29 -0.75 4.62 4.22 2r1pA1 PHE 357 HB2 -0.03 0.02 0.07 -0.04 3.15 3.17 2r1pA1 PHE 357 HB3 -0.03 0.03 0.16 -0.04 3.06 3.18 2r1pA1 PHE 357 HD2 -0.03 0.08 -0.10 -0.04 7.28 7.20 2r1pA1 PHE 357 HE2 -0.03 -0.07 -0.38 -0.04 7.38 6.85 2r1pA1 PHE 357 HZ -0.03 0.01 -0.17 -0.04 7.32 7.10 2r1pA1 LEU 358 H 0.06 0.59 -0.09 -0.55 8.37 8.39 2r1pA1 LEU 358 HA -0.28 0.05 0.44 -0.75 4.35 3.80 2r1pA1 LEU 358 HB2 -0.02 0.02 0.02 -0.04 1.64 1.63 2r1pA1 LEU 358 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.43 2r1pA1 LEU 358 HG 0.12 0.04 -0.01 -0.04 1.64 1.75 2r1pA1 LEU 358 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.72 2r1pA1 LEU 358 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 2r1pA1 SER 359 H -0.04 0.47 -0.17 -0.55 8.46 8.18 2r1pA1 SER 359 HA -0.06 -0.05 0.52 -0.75 4.49 4.16 2r1pA1 SER 359 HB2 -0.03 0.10 0.06 -0.04 3.95 4.03 2r1pA1 SER 359 HB3 -0.04 -0.05 -0.07 -0.04 3.93 3.73 2r1pA1 PRO 360 HA -0.09 0.44 0.45 -0.51 4.44 4.73 2r1pA1 PRO 360 HB2 -0.05 -0.10 0.12 -0.04 2.28 2.21 2r1pA1 PRO 360 HB3 -0.06 0.08 0.04 -0.04 2.02 2.03 2r1pA1 PRO 360 HG2 -0.05 -0.06 0.21 -0.04 2.03 2.09 2r1pA1 PRO 360 HG3 -0.07 0.03 0.19 -0.04 2.03 2.14 2r1pA1 PRO 360 HD2 -0.05 -0.09 0.31 -0.04 3.68 3.81 2r1pA1 PRO 360 HD3 -0.07 0.19 0.43 -0.04 3.65 4.16 2r1pA1 THR 361 H -0.07 0.40 0.26 -0.55 8.28 8.33 2r1pA1 THR 361 HA -0.04 0.09 0.61 -0.75 4.39 4.30 2r1pA1 THR 361 HB -0.06 0.06 0.07 -0.04 4.32 4.35 2r1pA1 THR 361 HG23 -0.03 -0.05 0.02 -0.04 1.22 1.11