============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 3 1.000 44.481 14.190 52.596 -99.200 -91.000 TYR 4 0.840 50.386 7.426 50.930 -99.200 -91.000 PHE 13 1.000 51.158 12.397 42.168 -99.200 -91.000 TYR 19 0.840 42.690 7.371 45.955 -99.200 -91.000 TYR 35 0.840 44.209 -2.140 45.479 -99.200 -91.000 PHE 52 1.000 46.489 28.582 43.688 -99.200 -91.000 HIS 57 0.900 48.765 25.977 34.159 -99.200 -91.000 TYR 62 0.840 35.076 27.498 38.162 -99.200 -91.000 HIS 73 0.900 28.904 8.711 25.827 -99.200 -91.000 PHE 83 1.000 43.024 13.320 46.901 -99.200 -91.000 PHE 92 1.000 43.171 24.934 46.384 -99.200 -91.000 TYR 96 0.840 47.160 15.561 45.067 -99.200 -91.000 HIS 116 0.900 40.338 -1.441 7.440 -99.200 -91.000 TYR 121 0.840 34.264 -0.370 20.294 -99.200 -91.000 TYR 124 0.840 29.952 3.478 18.033 -99.200 -91.000 HIS 132 0.900 26.898 12.764 27.000 -99.200 -91.000 HIS 134 0.900 29.710 18.213 18.845 -99.200 -91.000 HIS 140 0.900 37.973 18.663 23.038 -99.200 -91.000 PHE 161 1.000 35.023 17.905 29.937 -99.200 -91.000 TYR 166 0.840 51.702 18.897 15.651 -99.200 -91.000 TYR 167 0.840 46.587 15.451 16.306 -99.200 -91.000 TYR 178 0.840 33.444 27.419 17.468 -99.200 -91.000 TRP 185 1.040 40.952 19.527 10.578 -99.200 -91.000 TRP6 185 1.020 41.066 19.811 8.251 -99.200 -91.000 HIS 197 0.900 50.935 3.220 11.244 -99.200 -91.000 PHE 201 1.000 46.495 18.108 7.522 -99.200 -91.000 TYR 206 0.840 46.867 28.258 15.016 -99.200 -91.000 TRP 210 1.040 46.219 28.015 5.020 -99.200 -91.000 TRP6 210 1.020 44.107 26.963 5.220 -99.200 -91.000 PHE 224 1.000 37.820 28.036 4.160 -99.200 -91.000 TYR 235 0.840 49.031 33.841 5.409 -99.200 -91.000 TYR 242 0.840 50.793 23.914 -2.911 -99.200 -91.000 PHE 247 1.000 40.814 12.945 0.985 -99.200 -91.000 PHE 251 1.000 44.974 9.715 4.121 -99.200 -91.000 PHE 256 1.000 43.948 2.356 3.512 -99.200 -91.000 HIS 262 0.900 35.939 -7.439 6.874 -99.200 -91.000 HIS 294 0.900 31.567 6.101 5.555 -99.200 -91.000 TYR 296 0.840 36.576 2.213 8.648 -99.200 -91.000 TRP 300 1.040 32.224 -0.667 15.430 -99.200 -91.000 TRP6 300 1.020 32.648 -2.735 16.475 -99.200 -91.000 TYR 301 0.840 23.414 4.878 15.520 -99.200 -91.000 HIS 316 0.900 36.071 35.452 38.185 -99.200 -91.000 TRP 321 1.040 40.762 32.696 37.414 -99.200 -91.000 TRP6 321 1.020 38.837 31.675 36.536 -99.200 -91.000 TYR 326 0.840 39.532 25.621 49.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1pA1 ASN 46 HA 0.07 -0.09 0.24 -0.75 4.76 4.23 2b1pA1 ASN 46 HB2 0.08 -0.01 0.07 -0.04 2.88 2.97 2b1pA1 ASN 46 HB3 0.09 0.09 0.06 -0.04 2.79 2.99 2b1pA1 ASN 46 HD21 0.22 -0.01 -0.05 -0.04 7.03 7.14 2b1pA1 ASN 46 HD22 0.15 0.16 -0.02 -0.04 7.74 7.99 2b1pA1 GLN 47 H 0.09 0.10 0.10 -0.55 8.47 8.22 2b1pA1 GLN 47 HA -0.13 0.14 0.57 -0.75 4.36 4.18 2b1pA1 GLN 47 HB2 -0.18 0.02 0.10 -0.04 2.15 2.05 2b1pA1 GLN 47 HB3 -0.53 -0.06 0.13 -0.04 2.02 1.52 2b1pA1 GLN 47 HG2 -0.13 0.00 0.04 -0.04 2.40 2.27 2b1pA1 GLN 47 HG3 -0.04 0.00 0.02 -0.04 2.39 2.32 2b1pA1 GLN 47 HE21 -0.04 0.03 0.02 -0.04 6.97 6.93 2b1pA1 GLN 47 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.59 2b1pA1 PHE 48 H 0.18 0.13 -0.36 -0.55 8.34 7.73 2b1pA1 PHE 48 HA 0.02 0.29 0.69 -0.75 4.62 4.87 2b1pA1 PHE 48 HB2 0.02 -0.04 -0.07 -0.04 3.15 3.02 2b1pA1 PHE 48 HB3 -0.01 0.02 -0.16 -0.04 3.06 2.87 2b1pA1 PHE 48 HD2 -0.05 -0.04 -0.32 -0.04 7.28 6.83 2b1pA1 PHE 48 HE2 -0.08 -0.01 -0.16 -0.04 7.38 7.09 2b1pA1 PHE 48 HZ 0.02 0.08 -0.11 -0.04 7.32 7.26 2b1pA1 TYR 49 H 0.15 0.50 0.24 -0.55 8.29 8.63 2b1pA1 TYR 49 HA 0.09 0.10 0.33 -0.75 4.56 4.33 2b1pA1 TYR 49 HB2 0.05 -0.02 0.13 -0.04 3.06 3.17 2b1pA1 TYR 49 HB3 0.04 0.08 0.01 -0.04 2.98 3.06 2b1pA1 TYR 49 HD2 0.03 0.01 -0.19 -0.04 7.15 6.96 2b1pA1 TYR 49 HE2 0.04 0.10 -0.11 -0.04 6.85 6.84 2b1pA1 SER 50 H 0.17 0.20 0.15 -0.55 8.46 8.43 2b1pA1 SER 50 HA -0.07 0.40 1.22 -0.75 4.49 5.29 2b1pA1 SER 50 HB2 0.07 -0.03 0.04 -0.04 3.95 3.99 2b1pA1 SER 50 HB3 0.05 0.01 -0.11 -0.04 3.93 3.85 2b1pA1 VAL 51 H 0.04 0.70 0.36 -0.55 8.24 8.79 2b1pA1 VAL 51 HA 0.10 0.12 0.73 -0.75 4.13 4.32 2b1pA1 VAL 51 HB 0.19 0.01 -0.28 -0.04 2.12 2.00 2b1pA1 VAL 51 HG13 0.06 0.01 -0.18 -0.04 0.97 0.81 2b1pA1 VAL 51 HG23 0.12 0.01 0.06 -0.04 0.95 1.09 2b1pA1 GLU 52 H 0.07 0.19 0.11 -0.55 8.60 8.42 2b1pA1 GLU 52 HA 0.10 0.20 0.72 -0.75 4.29 4.55 2b1pA1 GLU 52 HB2 0.06 -0.07 0.07 -0.04 2.09 2.10 2b1pA1 GLU 52 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 2b1pA1 GLU 52 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.21 2b1pA1 GLU 52 HG3 0.05 0.13 -0.25 -0.04 2.34 2.23 2b1pA1 VAL 53 H 0.13 0.59 0.18 -0.55 8.24 8.59 2b1pA1 VAL 53 HA -0.01 0.16 0.89 -0.75 4.13 4.42 2b1pA1 VAL 53 HB -0.20 -0.02 -0.04 -0.04 2.12 1.81 2b1pA1 VAL 53 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.57 2b1pA1 VAL 53 HG23 -0.17 0.02 -0.31 -0.04 0.95 0.45 2b1pA1 GLY 54 H 0.01 0.16 0.08 -0.55 8.43 8.13 2b1pA1 GLY 54 HA2 0.02 0.05 0.33 -0.51 4.01 3.89 2b1pA1 GLY 54 HA3 0.03 0.03 0.60 -0.51 4.01 4.17 2b1pA1 ASP 55 H 0.04 0.14 0.20 -0.55 8.40 8.23 2b1pA1 ASP 55 HA 0.03 0.18 0.76 -0.75 4.63 4.84 2b1pA1 ASP 55 HB2 0.02 0.00 0.09 -0.04 2.71 2.79 2b1pA1 ASP 55 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2b1pA1 SER 56 H 0.10 0.36 -0.00 -0.55 8.46 8.37 2b1pA1 SER 56 HA 0.04 0.13 0.70 -0.75 4.49 4.61 2b1pA1 SER 56 HB2 0.26 0.06 -0.06 -0.04 3.95 4.18 2b1pA1 SER 56 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 2b1pA1 THR 57 H 0.04 0.14 0.13 -0.55 8.28 8.05 2b1pA1 THR 57 HA 0.14 0.23 0.85 -0.75 4.39 4.86 2b1pA1 THR 57 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2b1pA1 THR 57 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.93 2b1pA1 PHE 58 H 0.29 0.78 0.31 -0.55 8.34 9.17 2b1pA1 PHE 58 HA 0.22 0.11 0.76 -0.75 4.62 4.95 2b1pA1 PHE 58 HB2 0.03 0.04 0.07 -0.04 3.15 3.24 2b1pA1 PHE 58 HB3 0.02 -0.00 -0.12 -0.04 3.06 2.91 2b1pA1 PHE 58 HD2 0.11 -0.02 -0.29 -0.04 7.28 7.03 2b1pA1 PHE 58 HE2 0.06 0.04 -0.20 -0.04 7.38 7.24 2b1pA1 PHE 58 HZ 0.01 0.07 -0.35 -0.04 7.32 7.01 2b1pA1 THR 59 H 0.11 0.22 0.03 -0.55 8.28 8.09 2b1pA1 THR 59 HA -0.05 0.34 0.93 -0.75 4.39 4.85 2b1pA1 THR 59 HB 0.02 -0.04 0.11 -0.04 4.32 4.38 2b1pA1 THR 59 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.95 2b1pA1 VAL 60 H -0.19 0.57 0.20 -0.55 8.24 8.28 2b1pA1 VAL 60 HA 0.16 0.14 0.77 -0.75 4.13 4.44 2b1pA1 VAL 60 HB 0.24 -0.01 -0.03 -0.04 2.12 2.28 2b1pA1 VAL 60 HG13 0.06 -0.03 -0.39 -0.04 0.97 0.57 2b1pA1 VAL 60 HG23 -0.15 0.05 -0.16 -0.04 0.95 0.65 2b1pA1 LEU 61 H -0.57 0.09 0.07 -0.55 8.37 7.41 2b1pA1 LEU 61 HA -0.64 0.28 0.66 -0.75 4.35 3.89 2b1pA1 LEU 61 HB2 -0.36 -0.06 0.08 -0.04 1.64 1.26 2b1pA1 LEU 61 HB3 -0.45 -0.06 0.08 -0.04 1.64 1.16 2b1pA1 LEU 61 HG -1.21 -0.04 0.02 -0.04 1.64 0.37 2b1pA1 LEU 61 HD13 -0.29 0.01 -0.03 -0.04 0.93 0.59 2b1pA1 LEU 61 HD23 -0.95 0.03 -0.01 -0.04 0.89 -0.08 2b1pA1 LYS 62 H -0.20 0.53 0.30 -0.55 8.42 8.49 2b1pA1 LYS 62 HA 0.19 0.13 0.33 -0.75 4.32 4.23 2b1pA1 LYS 62 HB2 -0.11 -0.02 0.07 -0.04 1.87 1.77 2b1pA1 LYS 62 HB3 -0.10 -0.03 0.00 -0.04 1.79 1.62 2b1pA1 LYS 62 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.25 2b1pA1 LYS 62 HG3 0.05 0.05 -0.26 -0.04 1.46 1.26 2b1pA1 LYS 62 HD2 -0.05 0.09 -0.05 -0.04 1.69 1.63 2b1pA1 LYS 62 HD3 -0.06 -0.09 -0.04 -0.04 1.68 1.44 2b1pA1 LYS 62 HE2 -0.03 -0.13 -0.05 -0.04 2.99 2.74 2b1pA1 LYS 62 HE3 0.07 0.09 -0.21 -0.04 2.99 2.89 2b1pA1 ARG 63 H -0.29 0.04 -0.32 -0.55 8.46 7.34 2b1pA1 ARG 63 HA -0.20 0.07 0.48 -0.75 4.34 3.94 2b1pA1 ARG 63 HB2 -0.41 -0.21 0.05 -0.04 1.90 1.29 2b1pA1 ARG 63 HB3 -0.33 0.05 0.05 -0.04 1.80 1.53 2b1pA1 ARG 63 HG2 -0.80 -0.05 -0.11 -0.04 1.67 0.67 2b1pA1 ARG 63 HG3 -1.83 0.04 -0.28 -0.04 1.67 -0.45 2b1pA1 ARG 63 HD2 -0.38 0.04 -0.03 -0.04 3.22 2.81 2b1pA1 ARG 63 HD3 -0.57 0.04 -0.07 -0.04 3.22 2.58 2b1pA1 TYR 64 H -0.18 0.46 -0.35 -0.55 8.29 7.67 2b1pA1 TYR 64 HA 0.01 0.21 0.71 -0.75 4.56 4.74 2b1pA1 TYR 64 HB2 0.09 0.07 0.00 -0.04 3.06 3.17 2b1pA1 TYR 64 HB3 0.09 -0.01 -0.15 -0.04 2.98 2.86 2b1pA1 TYR 64 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.96 2b1pA1 TYR 64 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 2b1pA1 GLN 65 H 0.20 0.62 0.33 -0.55 8.47 9.07 2b1pA1 GLN 65 HA 0.21 0.14 0.79 -0.75 4.36 4.75 2b1pA1 GLN 65 HB2 0.19 -0.04 -0.05 -0.04 2.15 2.21 2b1pA1 GLN 65 HB3 0.07 -0.05 0.05 -0.04 2.02 2.05 2b1pA1 GLN 65 HG2 0.04 0.21 -0.49 -0.04 2.40 2.11 2b1pA1 GLN 65 HG3 0.10 0.18 -0.10 -0.04 2.39 2.53 2b1pA1 GLN 65 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2b1pA1 GLN 65 HE22 -0.03 0.17 -0.03 -0.04 7.69 7.76 2b1pA1 ASN 66 H 0.11 0.16 0.14 -0.55 8.53 8.39 2b1pA1 ASN 66 HA 0.06 0.05 0.31 -0.75 4.76 4.43 2b1pA1 ASN 66 HB2 0.06 -0.05 -0.16 -0.04 2.88 2.69 2b1pA1 ASN 66 HB3 0.09 0.06 0.07 -0.04 2.79 2.97 2b1pA1 ASN 66 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2b1pA1 ASN 66 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 2b1pA1 LEU 67 H 0.11 -0.03 -0.17 -0.55 8.37 7.73 2b1pA1 LEU 67 HA 0.00 0.37 0.42 -0.75 4.35 4.40 2b1pA1 LEU 67 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.51 2b1pA1 LEU 67 HB3 -0.17 -0.01 -0.17 -0.04 1.64 1.26 2b1pA1 LEU 67 HG -0.06 0.06 -0.20 -0.04 1.64 1.40 2b1pA1 LEU 67 HD13 0.17 -0.01 -0.33 -0.04 0.93 0.72 2b1pA1 LEU 67 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.54 2b1pA1 LYS 68 H -0.06 0.58 0.37 -0.55 8.42 8.76 2b1pA1 LYS 68 HA -0.04 0.11 0.73 -0.75 4.32 4.36 2b1pA1 LYS 68 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 2b1pA1 LYS 68 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2b1pA1 LYS 68 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 2b1pA1 LYS 68 HG3 0.01 0.22 -0.46 -0.04 1.46 1.18 2b1pA1 LYS 68 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 2b1pA1 LYS 68 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 2b1pA1 LYS 68 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2b1pA1 LYS 68 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2b1pA1 PRO 69 HA -0.08 0.17 0.57 -0.51 4.44 4.58 2b1pA1 PRO 69 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.31 2b1pA1 PRO 69 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2b1pA1 PRO 69 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 2b1pA1 PRO 69 HG3 -0.02 -0.05 0.10 -0.04 2.03 2.02 2b1pA1 PRO 69 HD2 -0.02 0.11 0.24 -0.04 3.68 3.96 2b1pA1 PRO 69 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 2b1pA1 ILE 70 H -0.02 0.54 0.29 -0.55 8.25 8.51 2b1pA1 ILE 70 HA -0.01 0.12 0.75 -0.75 4.18 4.30 2b1pA1 ILE 70 HB -0.00 -0.06 -0.00 -0.04 1.89 1.78 2b1pA1 ILE 70 HG12 -0.02 -0.02 -0.28 -0.04 1.49 1.13 2b1pA1 ILE 70 HG13 0.00 0.03 -0.22 -0.04 1.21 0.98 2b1pA1 ILE 70 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2b1pA1 ILE 70 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.60 2b1pA1 GLY 71 H -0.00 0.08 0.10 -0.55 8.43 8.06 2b1pA1 GLY 71 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 2b1pA1 GLY 71 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2b1pA1 SER 72 H 0.01 0.11 0.12 -0.55 8.46 8.14 2b1pA1 SER 72 HA 0.01 0.17 0.63 -0.75 4.49 4.55 2b1pA1 SER 72 HB2 0.01 -0.04 0.03 -0.04 3.95 3.90 2b1pA1 SER 72 HB3 0.01 -0.14 0.18 -0.04 3.93 3.94 2b1pA1 GLY 73 H 0.01 0.04 0.08 -0.55 8.43 8.01 2b1pA1 GLY 73 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2b1pA1 GLY 73 HA3 0.01 0.26 0.45 -0.51 4.01 4.21 2b1pA1 GLY 76 HA2 -0.01 -0.07 -0.03 -0.51 4.01 3.40 2b1pA1 GLY 76 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.71 2b1pA1 ILE 77 H -0.02 0.15 0.15 -0.55 8.25 7.98 2b1pA1 ILE 77 HA 0.07 0.18 0.82 -0.75 4.18 4.49 2b1pA1 ILE 77 HB -0.06 0.07 0.35 -0.04 1.89 2.21 2b1pA1 ILE 77 HG12 -0.05 -0.03 0.09 -0.04 1.49 1.45 2b1pA1 ILE 77 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.12 2b1pA1 ILE 77 HG23 0.21 -0.01 -0.06 -0.04 0.93 1.03 2b1pA1 ILE 77 HD13 0.02 0.03 -0.08 -0.04 0.88 0.80 2b1pA1 VAL 78 H 0.08 0.37 0.18 -0.55 8.24 8.33 2b1pA1 VAL 78 HA 0.17 0.27 1.10 -0.75 4.13 4.92 2b1pA1 VAL 78 HB 0.03 0.10 -0.04 -0.04 2.12 2.17 2b1pA1 VAL 78 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 2b1pA1 VAL 78 HG23 0.03 -0.02 -0.33 -0.04 0.95 0.59 2b1pA1 CYS 79 H 0.06 0.61 0.33 -0.55 8.50 8.95 2b1pA1 CYS 79 HA -0.12 0.17 0.98 -0.75 4.58 4.85 2b1pA1 CYS 79 HB2 -0.33 0.00 0.01 -0.04 2.97 2.61 2b1pA1 CYS 79 HB3 -0.24 0.08 -0.20 -0.04 2.97 2.57 2b1pA1 ALA 80 H -0.05 0.83 0.33 -0.55 8.40 8.96 2b1pA1 ALA 80 HA 0.00 0.21 0.93 -0.75 4.34 4.74 2b1pA1 ALA 80 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2b1pA1 ALA 81 H 0.04 0.64 0.36 -0.55 8.40 8.89 2b1pA1 ALA 81 HA 0.09 0.24 0.46 -0.75 4.34 4.37 2b1pA1 ALA 81 HB3 0.10 -0.02 -0.25 -0.04 1.41 1.20 2b1pA1 TYR 82 H 0.23 0.76 0.24 -0.55 8.29 8.96 2b1pA1 TYR 82 HA 0.07 0.12 0.90 -0.75 4.56 4.89 2b1pA1 TYR 82 HB2 0.03 0.02 0.02 -0.04 3.06 3.09 2b1pA1 TYR 82 HB3 0.04 -0.01 0.07 -0.04 2.98 3.04 2b1pA1 TYR 82 HD2 0.02 -0.03 -0.18 -0.04 7.15 6.93 2b1pA1 TYR 82 HE2 0.00 0.01 -0.18 -0.04 6.85 6.64 2b1pA1 ASP 83 H -0.28 0.73 0.25 -0.55 8.40 8.55 2b1pA1 ASP 83 HA -0.17 0.27 0.80 -0.75 4.63 4.77 2b1pA1 ASP 83 HB2 0.21 0.04 -0.05 -0.04 2.71 2.87 2b1pA1 ASP 83 HB3 -0.09 0.09 0.18 -0.04 2.70 2.84 2b1pA1 ALA 84 H -0.31 0.82 0.28 -0.55 8.40 8.65 2b1pA1 ALA 84 HA -0.33 0.06 0.33 -0.75 4.34 3.65 2b1pA1 ALA 84 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 2b1pA1 VAL 85 H -0.23 0.01 -0.24 -0.55 8.24 7.23 2b1pA1 VAL 85 HA -0.09 0.18 0.61 -0.75 4.13 4.07 2b1pA1 VAL 85 HB -0.17 -0.07 0.03 -0.04 2.12 1.87 2b1pA1 VAL 85 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.72 2b1pA1 VAL 85 HG23 -0.16 -0.00 -0.02 -0.04 0.95 0.73 2b1pA1 LEU 86 H -0.13 -0.02 -0.13 -0.55 8.37 7.55 2b1pA1 LEU 86 HA -0.04 0.19 0.68 -0.75 4.35 4.43 2b1pA1 LEU 86 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.49 2b1pA1 LEU 86 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 2b1pA1 LEU 86 HG -0.02 -0.09 -0.10 -0.04 1.64 1.38 2b1pA1 LEU 86 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2b1pA1 LEU 86 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 2b1pA1 ASP 87 H -0.17 0.12 -0.29 -0.55 8.40 7.51 2b1pA1 ASP 87 HA -0.08 0.02 0.30 -0.75 4.63 4.11 2b1pA1 ASP 87 HB2 0.04 0.02 -0.11 -0.04 2.71 2.63 2b1pA1 ASP 87 HB3 0.03 0.16 0.13 -0.04 2.70 2.98 2b1pA1 ARG 88 H -0.18 0.33 0.11 -0.55 8.46 8.17 2b1pA1 ARG 88 HA 0.12 0.08 0.29 -0.75 4.34 4.08 2b1pA1 ARG 88 HB2 0.04 -0.06 0.17 -0.04 1.90 2.02 2b1pA1 ARG 88 HB3 0.03 0.25 -0.06 -0.04 1.80 1.99 2b1pA1 ARG 88 HG2 0.01 0.04 -0.27 -0.04 1.67 1.40 2b1pA1 ARG 88 HG3 0.01 -0.10 -0.31 -0.04 1.67 1.22 2b1pA1 ARG 88 HD2 0.03 0.06 -0.11 -0.04 3.22 3.16 2b1pA1 ARG 88 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2b1pA1 ASN 89 H 0.09 0.16 0.19 -0.55 8.53 8.42 2b1pA1 ASN 89 HA 0.12 0.18 0.87 -0.75 4.76 5.18 2b1pA1 ASN 89 HB2 0.07 -0.00 0.18 -0.04 2.88 3.09 2b1pA1 ASN 89 HB3 0.07 0.08 0.08 -0.04 2.79 2.99 2b1pA1 ASN 89 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 2b1pA1 ASN 89 HD22 0.06 0.03 0.03 -0.04 7.74 7.81 2b1pA1 VAL 90 H 0.07 0.72 0.44 -0.55 8.24 8.92 2b1pA1 VAL 90 HA 0.03 0.10 1.04 -0.75 4.13 4.55 2b1pA1 VAL 90 HB 0.01 0.13 0.04 -0.04 2.12 2.26 2b1pA1 VAL 90 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 2b1pA1 VAL 90 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.67 2b1pA1 ALA 91 H 0.01 0.79 0.15 -0.55 8.40 8.80 2b1pA1 ALA 91 HA 0.00 0.32 0.99 -0.75 4.34 4.90 2b1pA1 ALA 91 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.30 2b1pA1 ILE 92 H 0.02 0.77 0.29 -0.55 8.25 8.78 2b1pA1 ILE 92 HA 0.01 0.35 1.14 -0.75 4.18 4.92 2b1pA1 ILE 92 HB 0.15 -0.06 0.06 -0.04 1.89 2.00 2b1pA1 ILE 92 HG12 -0.27 0.03 -0.25 -0.04 1.49 0.97 2b1pA1 ILE 92 HG13 -0.09 -0.00 -0.41 -0.04 1.21 0.67 2b1pA1 ILE 92 HG23 0.26 -0.01 -0.24 -0.04 0.93 0.91 2b1pA1 ILE 92 HD13 -0.15 -0.02 -0.22 -0.04 0.88 0.45 2b1pA1 LYS 93 H 0.02 0.66 0.31 -0.55 8.42 8.86 2b1pA1 LYS 93 HA 0.08 0.24 1.05 -0.75 4.32 4.95 2b1pA1 LYS 93 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.79 2b1pA1 LYS 93 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.79 2b1pA1 LYS 93 HG2 -0.07 -0.05 -0.30 -0.04 1.46 1.00 2b1pA1 LYS 93 HG3 -0.02 0.10 -0.08 -0.04 1.46 1.41 2b1pA1 LYS 93 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 2b1pA1 LYS 93 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.53 2b1pA1 LYS 93 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.79 2b1pA1 LYS 93 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2b1pA1 LYS 94 H -0.06 0.69 0.33 -0.55 8.42 8.83 2b1pA1 LYS 94 HA -0.71 0.21 0.98 -0.75 4.32 4.04 2b1pA1 LYS 94 HB2 -1.06 -0.02 0.03 -0.04 1.87 0.78 2b1pA1 LYS 94 HB3 -0.47 -0.02 0.19 -0.04 1.79 1.46 2b1pA1 LYS 94 HG2 -0.60 -0.04 -0.35 -0.04 1.46 0.44 2b1pA1 LYS 94 HG3 -1.19 -0.01 -0.05 -0.04 1.46 0.16 2b1pA1 LYS 94 HD2 -0.71 0.06 -0.05 -0.04 1.69 0.95 2b1pA1 LYS 94 HD3 -0.39 -0.06 -0.04 -0.04 1.68 1.15 2b1pA1 LYS 94 HE2 -0.29 -0.09 -0.07 -0.04 2.99 2.51 2b1pA1 LYS 94 HE3 -0.27 -0.03 -0.01 -0.04 2.99 2.64 2b1pA1 LEU 95 H -0.40 0.88 0.34 -0.55 8.37 8.65 2b1pA1 LEU 95 HA -0.24 0.12 0.89 -0.75 4.35 4.37 2b1pA1 LEU 95 HB2 -0.19 -0.09 0.26 -0.04 1.64 1.58 2b1pA1 LEU 95 HB3 -0.20 -0.01 0.03 -0.04 1.64 1.41 2b1pA1 LEU 95 HG -0.15 0.08 -0.08 -0.04 1.64 1.45 2b1pA1 LEU 95 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2b1pA1 LEU 95 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.65 2b1pA1 SER 96 H -0.29 0.21 0.05 -0.55 8.46 7.88 2b1pA1 SER 96 HA -0.32 0.05 0.70 -0.75 4.49 4.18 2b1pA1 SER 96 HB2 -0.24 -0.00 0.10 -0.04 3.95 3.77 2b1pA1 SER 96 HB3 -0.22 0.01 0.03 -0.04 3.93 3.70 2b1pA1 ARG 97 H -0.40 0.48 0.36 -0.55 8.46 8.36 2b1pA1 ARG 97 HA -1.09 0.16 0.45 -0.75 4.34 3.10 2b1pA1 ARG 97 HB2 -0.45 0.05 -0.02 -0.04 1.90 1.44 2b1pA1 ARG 97 HB3 -0.82 -0.06 0.12 -0.04 1.80 1.01 2b1pA1 ARG 97 HG2 -0.28 0.12 0.12 -0.04 1.67 1.60 2b1pA1 ARG 97 HG3 -0.27 -0.09 -0.13 -0.04 1.67 1.13 2b1pA1 ARG 97 HD2 -0.12 -0.00 -0.01 -0.04 3.22 3.04 2b1pA1 ARG 97 HD3 -0.18 -0.02 -0.02 -0.04 3.22 2.96 2b1pA1 PRO 98 HA -0.37 0.11 0.23 -0.51 4.44 3.89 2b1pA1 PRO 98 HB2 -0.02 0.02 -0.12 -0.04 2.28 2.12 2b1pA1 PRO 98 HB3 -0.14 0.04 -0.02 -0.04 2.02 1.86 2b1pA1 PRO 98 HG2 0.15 0.02 -0.10 -0.04 2.03 2.07 2b1pA1 PRO 98 HG3 -0.02 0.07 -0.05 -0.04 2.03 1.99 2b1pA1 PRO 98 HD2 -0.40 0.14 0.07 -0.04 3.68 3.45 2b1pA1 PRO 98 HD3 -0.32 0.25 -0.16 -0.04 3.65 3.38 2b1pA1 PHE 99 H -0.84 0.13 -0.54 -0.55 8.34 6.54 2b1pA1 PHE 99 HA -0.01 0.08 0.50 -0.75 4.62 4.44 2b1pA1 PHE 99 HB2 0.11 0.02 0.08 -0.04 3.15 3.32 2b1pA1 PHE 99 HB3 0.13 0.02 -0.14 -0.04 3.06 3.03 2b1pA1 PHE 99 HD2 -0.01 -0.04 -0.19 -0.04 7.28 7.00 2b1pA1 PHE 99 HE2 -0.46 -0.01 -0.13 -0.04 7.38 6.75 2b1pA1 PHE 99 HZ -0.24 0.14 0.11 -0.04 7.32 7.28 2b1pA1 GLN 100 H -0.36 0.51 -0.34 -0.55 8.47 7.74 2b1pA1 GLN 100 HA -0.05 0.02 0.28 -0.75 4.36 3.86 2b1pA1 GLN 100 HB2 -0.10 -0.07 0.09 -0.04 2.15 2.04 2b1pA1 GLN 100 HB3 -0.31 0.11 0.16 -0.04 2.02 1.94 2b1pA1 GLN 100 HG2 -0.23 0.09 0.07 -0.04 2.40 2.30 2b1pA1 GLN 100 HG3 0.02 -0.13 -0.17 -0.04 2.39 2.08 2b1pA1 GLN 100 HE21 -0.31 -0.08 0.02 -0.04 6.97 6.56 2b1pA1 GLN 100 HE22 -0.50 0.25 0.03 -0.04 7.69 7.44 2b1pA1 ASN 101 H -0.00 0.26 -0.17 -0.55 8.53 8.07 2b1pA1 ASN 101 HA 0.06 0.11 0.25 -0.75 4.76 4.42 2b1pA1 ASN 101 HB2 0.02 -0.06 0.22 -0.04 2.88 3.01 2b1pA1 ASN 101 HB3 0.02 0.25 0.12 -0.04 2.79 3.14 2b1pA1 ASN 101 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 2b1pA1 ASN 101 HD22 0.03 0.12 -0.08 -0.04 7.74 7.77 2b1pA1 GLN 102 H 0.06 0.20 0.16 -0.55 8.47 8.34 2b1pA1 GLN 102 HA -0.07 0.10 0.26 -0.75 4.36 3.90 2b1pA1 GLN 102 HB2 0.12 -0.00 0.15 -0.04 2.15 2.38 2b1pA1 GLN 102 HB3 0.30 0.07 0.11 -0.04 2.02 2.46 2b1pA1 GLN 102 HG2 0.57 0.18 0.05 -0.04 2.40 3.16 2b1pA1 GLN 102 HG3 0.23 -0.13 0.06 -0.04 2.39 2.52 2b1pA1 GLN 102 HE21 0.11 -0.02 -0.00 -0.04 6.97 7.01 2b1pA1 GLN 102 HE22 0.24 -0.03 0.07 -0.04 7.69 7.93 2b1pA1 THR 103 H -0.04 0.03 -0.14 -0.55 8.28 7.58 2b1pA1 THR 103 HA -0.10 0.16 0.62 -0.75 4.39 4.32 2b1pA1 THR 103 HB -0.11 -0.07 0.09 -0.04 4.32 4.18 2b1pA1 THR 103 HG23 -0.16 0.04 -0.17 -0.04 1.22 0.89 2b1pA1 HIS 104 H -0.09 0.05 -0.07 -0.55 8.41 7.76 2b1pA1 HIS 104 HA -0.13 0.07 0.54 -0.75 4.63 4.36 2b1pA1 HIS 104 HB2 -0.13 -0.14 0.14 -0.04 3.26 3.09 2b1pA1 HIS 104 HB3 -0.16 0.27 0.03 -0.04 3.20 3.29 2b1pA1 HIS 104 HD2 -0.10 -0.00 0.06 -0.04 6.97 6.89 2b1pA1 HIS 104 HE1 -0.09 0.01 -0.00 -0.04 7.75 7.63 2b1pA1 ALA 105 H -0.21 0.38 -0.18 -0.55 8.40 7.84 2b1pA1 ALA 105 HA -0.23 0.12 0.27 -0.75 4.34 3.75 2b1pA1 ALA 105 HB3 -0.67 -0.03 0.04 -0.04 1.41 0.70 2b1pA1 LYS 106 H -0.73 0.48 -0.08 -0.55 8.42 7.54 2b1pA1 LYS 106 HA -0.97 0.01 0.46 -0.75 4.32 3.07 2b1pA1 LYS 106 HB2 -0.29 0.12 0.24 -0.04 1.87 1.90 2b1pA1 LYS 106 HB3 -0.17 0.03 0.16 -0.04 1.79 1.77 2b1pA1 LYS 106 HG2 0.04 0.03 -0.05 -0.04 1.46 1.44 2b1pA1 LYS 106 HG3 0.21 -0.00 0.09 -0.04 1.46 1.72 2b1pA1 LYS 106 HD2 0.29 -0.00 0.03 -0.04 1.69 1.96 2b1pA1 LYS 106 HD3 0.07 -0.05 0.02 -0.04 1.68 1.68 2b1pA1 LYS 106 HE2 0.09 -0.05 -0.04 -0.04 2.99 2.96 2b1pA1 LYS 106 HE3 0.08 0.04 -0.02 -0.04 2.99 3.05 2b1pA1 ARG 107 H -0.18 0.41 -0.18 -0.55 8.46 7.96 2b1pA1 ARG 107 HA -0.04 0.07 0.46 -0.75 4.34 4.07 2b1pA1 ARG 107 HB2 -0.06 0.01 0.12 -0.04 1.90 1.93 2b1pA1 ARG 107 HB3 -0.04 0.11 0.18 -0.04 1.80 2.01 2b1pA1 ARG 107 HG2 0.00 -0.00 -0.17 -0.04 1.67 1.46 2b1pA1 ARG 107 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 2b1pA1 ARG 107 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2b1pA1 ARG 107 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2b1pA1 ALA 108 H -0.08 0.62 -0.04 -0.55 8.40 8.35 2b1pA1 ALA 108 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2b1pA1 ALA 108 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2b1pA1 TYR 109 H 0.02 0.63 -0.10 -0.55 8.29 8.29 2b1pA1 TYR 109 HA 0.05 -0.00 0.39 -0.75 4.56 4.25 2b1pA1 TYR 109 HB2 0.12 -0.02 0.07 -0.04 3.06 3.19 2b1pA1 TYR 109 HB3 0.02 0.08 0.14 -0.04 2.98 3.18 2b1pA1 TYR 109 HD2 0.25 0.01 -0.11 -0.04 7.15 7.27 2b1pA1 TYR 109 HE2 0.12 0.06 -0.07 -0.04 6.85 6.91 2b1pA1 ARG 110 H 0.04 0.68 -0.04 -0.55 8.46 8.59 2b1pA1 ARG 110 HA -0.14 0.02 0.39 -0.75 4.34 3.85 2b1pA1 ARG 110 HB2 0.04 0.10 0.16 -0.04 1.90 2.15 2b1pA1 ARG 110 HB3 -0.02 0.01 0.11 -0.04 1.80 1.86 2b1pA1 ARG 110 HG2 -0.09 -0.05 -0.12 -0.04 1.67 1.36 2b1pA1 ARG 110 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 2b1pA1 ARG 110 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2b1pA1 ARG 110 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 2b1pA1 GLU 111 H -0.05 0.61 -0.21 -0.55 8.60 8.41 2b1pA1 GLU 111 HA -0.18 0.01 0.42 -0.75 4.29 3.79 2b1pA1 GLU 111 HB2 0.03 0.08 0.15 -0.04 2.09 2.30 2b1pA1 GLU 111 HB3 0.16 -0.04 0.06 -0.04 1.99 2.13 2b1pA1 GLU 111 HG2 0.07 -0.05 -0.02 -0.04 2.34 2.31 2b1pA1 GLU 111 HG3 0.04 0.26 0.10 -0.04 2.34 2.69 2b1pA1 LEU 112 H -0.08 0.58 -0.12 -0.55 8.37 8.20 2b1pA1 LEU 112 HA -0.04 -0.02 0.32 -0.75 4.35 3.86 2b1pA1 LEU 112 HB2 -0.03 0.24 0.20 -0.04 1.64 2.01 2b1pA1 LEU 112 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.50 2b1pA1 LEU 112 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 2b1pA1 LEU 112 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 2b1pA1 LEU 112 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2b1pA1 VAL 113 H -0.28 0.51 -0.19 -0.55 8.24 7.73 2b1pA1 VAL 113 HA -0.17 0.01 0.40 -0.75 4.13 3.61 2b1pA1 VAL 113 HB -0.36 0.14 0.14 -0.04 2.12 2.00 2b1pA1 VAL 113 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.60 2b1pA1 VAL 113 HG23 -0.55 -0.01 0.01 -0.04 0.95 0.36 2b1pA1 LEU 114 H -0.34 0.50 -0.11 -0.55 8.37 7.88 2b1pA1 LEU 114 HA -0.28 0.04 0.56 -0.75 4.35 3.92 2b1pA1 LEU 114 HB2 -1.29 0.03 0.09 -0.04 1.64 0.43 2b1pA1 LEU 114 HB3 -1.03 -0.05 0.01 -0.04 1.64 0.53 2b1pA1 LEU 114 HG -0.33 0.26 0.10 -0.04 1.64 1.63 2b1pA1 LEU 114 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.49 2b1pA1 LEU 114 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2b1pA1 MET 115 H -0.25 0.65 -0.09 -0.55 8.47 8.23 2b1pA1 MET 115 HA 0.14 0.04 0.40 -0.75 4.52 4.34 2b1pA1 MET 115 HB2 0.00 0.12 0.10 -0.04 2.15 2.34 2b1pA1 MET 115 HB3 0.06 -0.12 -0.05 -0.04 2.03 1.89 2b1pA1 MET 115 HG2 0.26 -0.02 -0.07 -0.04 2.63 2.76 2b1pA1 MET 115 HG3 0.34 0.04 0.00 -0.04 2.56 2.90 2b1pA1 MET 115 HE3 0.15 -0.02 -0.07 -0.04 2.10 2.11 2b1pA1 LYS 116 H -0.07 0.30 -0.34 -0.55 8.42 7.76 2b1pA1 LYS 116 HA 0.00 0.03 0.59 -0.75 4.32 4.19 2b1pA1 LYS 116 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.81 2b1pA1 LYS 116 HB3 -0.05 0.08 0.14 -0.04 1.79 1.93 2b1pA1 LYS 116 HG2 -0.06 0.17 0.01 -0.04 1.46 1.54 2b1pA1 LYS 116 HG3 -0.02 -0.08 -0.20 -0.04 1.46 1.12 2b1pA1 LYS 116 HD2 -0.06 -0.02 0.07 -0.04 1.69 1.63 2b1pA1 LYS 116 HD3 -0.05 -0.05 0.03 -0.04 1.68 1.57 2b1pA1 LYS 116 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2b1pA1 LYS 116 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2b1pA1 CYS 117 H -0.08 0.23 -0.12 -0.55 8.50 7.99 2b1pA1 CYS 117 HA -0.01 -0.09 0.37 -0.75 4.58 4.10 2b1pA1 CYS 117 HB2 -0.11 0.02 0.32 -0.04 2.97 3.15 2b1pA1 CYS 117 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.94 2b1pA1 VAL 118 H 0.05 0.35 -0.15 -0.55 8.24 7.94 2b1pA1 VAL 118 HA 0.17 0.00 0.06 -0.75 4.13 3.61 2b1pA1 VAL 118 HB 0.19 0.18 0.09 -0.04 2.12 2.54 2b1pA1 VAL 118 HG13 0.24 -0.03 -0.14 -0.04 0.97 0.99 2b1pA1 VAL 118 HG23 0.24 -0.03 -0.04 -0.04 0.95 1.09 2b1pA1 ASN 119 H 0.47 0.11 0.05 -0.55 8.53 8.61 2b1pA1 ASN 119 HA 0.06 0.13 0.57 -0.75 4.76 4.76 2b1pA1 ASN 119 HB2 0.08 0.17 -0.14 -0.04 2.88 2.95 2b1pA1 ASN 119 HB3 0.10 0.02 0.21 -0.04 2.79 3.08 2b1pA1 ASN 119 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.92 2b1pA1 ASN 119 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 2b1pA1 HIS 120 H -0.00 0.37 0.05 -0.55 8.41 8.28 2b1pA1 HIS 120 HA -0.23 0.14 0.86 -0.75 4.63 4.65 2b1pA1 HIS 120 HB2 -1.28 0.13 -0.34 -0.04 3.26 1.73 2b1pA1 HIS 120 HB3 -0.32 -0.05 -0.02 -0.04 3.20 2.76 2b1pA1 HIS 120 HD2 -0.36 0.12 0.03 -0.04 6.97 6.72 2b1pA1 HIS 120 HE1 -0.17 -0.06 -0.08 -0.04 7.75 7.39 2b1pA1 LYS 121 H -0.56 0.18 0.16 -0.55 8.42 7.64 2b1pA1 LYS 121 HA -0.11 0.15 0.40 -0.75 4.32 4.00 2b1pA1 LYS 121 HB2 -0.11 -0.01 0.11 -0.04 1.87 1.83 2b1pA1 LYS 121 HB3 -0.17 0.01 0.13 -0.04 1.79 1.72 2b1pA1 LYS 121 HG2 -0.49 -0.05 0.09 -0.04 1.46 0.96 2b1pA1 LYS 121 HG3 -0.17 0.02 -0.17 -0.04 1.46 1.11 2b1pA1 LYS 121 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.56 2b1pA1 LYS 121 HD3 -0.19 0.03 0.03 -0.04 1.68 1.51 2b1pA1 LYS 121 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 2b1pA1 LYS 121 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2b1pA1 ASN 122 H 0.16 0.03 -0.29 -0.55 8.53 7.88 2b1pA1 ASN 122 HA -0.05 0.46 1.08 -0.75 4.76 5.50 2b1pA1 ASN 122 HB2 0.09 -0.04 0.06 -0.04 2.88 2.96 2b1pA1 ASN 122 HB3 -0.08 -0.04 0.15 -0.04 2.79 2.77 2b1pA1 ASN 122 HD21 -0.17 -0.11 0.03 -0.04 7.03 6.74 2b1pA1 ASN 122 HD22 -0.13 0.56 0.19 -0.04 7.74 8.32 2b1pA1 ILE 123 H 0.03 0.56 -0.17 -0.55 8.25 8.12 2b1pA1 ILE 123 HA -0.06 0.08 0.96 -0.75 4.18 4.41 2b1pA1 ILE 123 HB 0.06 0.02 0.05 -0.04 1.89 1.98 2b1pA1 ILE 123 HG12 -0.02 -0.19 -0.25 -0.04 1.49 0.99 2b1pA1 ILE 123 HG13 0.09 0.02 -0.05 -0.04 1.21 1.23 2b1pA1 ILE 123 HG23 0.03 0.07 -0.03 -0.04 0.93 0.96 2b1pA1 ILE 123 HD13 -0.09 0.05 -0.00 -0.04 0.88 0.80 2b1pA1 ILE 124 H -0.07 0.54 0.19 -0.55 8.25 8.36 2b1pA1 ILE 124 HA -0.00 -0.07 0.40 -0.75 4.18 3.75 2b1pA1 ILE 124 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 2b1pA1 ILE 124 HG12 0.06 0.01 -0.44 -0.04 1.49 1.07 2b1pA1 ILE 124 HG13 0.02 -0.07 -0.09 -0.04 1.21 1.03 2b1pA1 ILE 124 HG23 0.02 0.04 -0.02 -0.04 0.93 0.92 2b1pA1 ILE 124 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 2b1pA1 SER 125 H 0.02 0.12 0.19 -0.55 8.46 8.25 2b1pA1 SER 125 HA 0.06 0.26 0.71 -0.75 4.49 4.77 2b1pA1 SER 125 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 2b1pA1 SER 125 HB3 0.03 0.09 -0.01 -0.04 3.93 4.01 2b1pA1 LEU 126 H 0.05 0.28 0.07 -0.55 8.37 8.23 2b1pA1 LEU 126 HA 0.04 0.07 0.60 -0.75 4.35 4.31 2b1pA1 LEU 126 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 2b1pA1 LEU 126 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.58 2b1pA1 LEU 126 HG 0.06 0.03 -0.05 -0.04 1.64 1.63 2b1pA1 LEU 126 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2b1pA1 LEU 126 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 2b1pA1 LEU 127 H 0.05 0.54 0.44 -0.55 8.37 8.84 2b1pA1 LEU 127 HA 0.05 0.14 0.72 -0.75 4.35 4.50 2b1pA1 LEU 127 HB2 0.08 -0.03 -0.10 -0.04 1.64 1.54 2b1pA1 LEU 127 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 2b1pA1 LEU 127 HG 0.04 0.02 0.03 -0.04 1.64 1.68 2b1pA1 LEU 127 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.70 2b1pA1 LEU 127 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 2b1pA1 ASN 128 H 0.08 0.31 0.21 -0.55 8.53 8.59 2b1pA1 ASN 128 HA 0.12 0.16 0.55 -0.75 4.76 4.84 2b1pA1 ASN 128 HB2 0.20 0.06 -0.42 -0.04 2.88 2.69 2b1pA1 ASN 128 HB3 0.29 -0.10 -0.12 -0.04 2.79 2.82 2b1pA1 ASN 128 HD21 0.14 -0.01 -0.05 -0.04 7.03 7.07 2b1pA1 ASN 128 HD22 0.38 -0.09 -0.10 -0.04 7.74 7.89 2b1pA1 VAL 129 H 0.18 0.34 0.19 -0.55 8.24 8.41 2b1pA1 VAL 129 HA 0.04 0.25 0.84 -0.75 4.13 4.50 2b1pA1 VAL 129 HB 0.07 0.07 0.12 -0.04 2.12 2.34 2b1pA1 VAL 129 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 2b1pA1 VAL 129 HG23 0.04 -0.02 -0.12 -0.04 0.95 0.81 2b1pA1 PHE 130 H -0.18 0.53 0.38 -0.55 8.34 8.51 2b1pA1 PHE 130 HA 0.13 0.20 0.58 -0.75 4.62 4.78 2b1pA1 PHE 130 HB2 0.28 0.03 0.08 -0.04 3.15 3.49 2b1pA1 PHE 130 HB3 0.17 0.11 -0.10 -0.04 3.06 3.20 2b1pA1 PHE 130 HD2 0.24 0.02 -0.39 -0.04 7.28 7.11 2b1pA1 PHE 130 HE2 -0.18 0.12 -0.07 -0.04 7.38 7.21 2b1pA1 PHE 130 HZ -0.10 0.01 -0.07 -0.04 7.32 7.11 2b1pA1 THR 131 H 0.32 0.30 0.20 -0.55 8.28 8.56 2b1pA1 THR 131 HA 0.35 0.19 0.71 -0.75 4.39 4.88 2b1pA1 THR 131 HB 0.40 0.10 0.23 -0.04 4.32 5.01 2b1pA1 THR 131 HG23 0.18 0.04 0.03 -0.04 1.22 1.43 2b1pA1 PRO 132 HA -1.21 0.13 0.61 -0.51 4.44 3.46 2b1pA1 PRO 132 HB2 -0.25 -0.02 -0.09 -0.04 2.28 1.88 2b1pA1 PRO 132 HB3 -0.76 0.01 -0.04 -0.04 2.02 1.19 2b1pA1 PRO 132 HG2 0.06 -0.04 0.03 -0.04 2.03 2.04 2b1pA1 PRO 132 HG3 -0.05 0.37 0.04 -0.04 2.03 2.35 2b1pA1 PRO 132 HD2 0.22 0.03 0.21 -0.04 3.68 4.10 2b1pA1 PRO 132 HD3 0.40 0.18 0.08 -0.04 3.65 4.27 2b1pA1 GLN 133 H 0.11 0.05 -0.26 -0.55 8.47 7.82 2b1pA1 GLN 133 HA 0.02 0.13 0.68 -0.75 4.36 4.42 2b1pA1 GLN 133 HB2 0.28 -0.05 0.01 -0.04 2.15 2.35 2b1pA1 GLN 133 HB3 0.12 -0.08 -0.28 -0.04 2.02 1.73 2b1pA1 GLN 133 HG2 0.06 0.47 -0.08 -0.04 2.40 2.80 2b1pA1 GLN 133 HG3 0.03 0.03 -0.09 -0.04 2.39 2.32 2b1pA1 GLN 133 HE21 0.05 0.01 0.03 -0.04 6.97 7.03 2b1pA1 GLN 133 HE22 0.01 0.07 -0.07 -0.04 7.69 7.67 2b1pA1 LYS 134 H 0.05 0.08 0.13 -0.55 8.42 8.12 2b1pA1 LYS 134 HA 0.10 0.23 0.32 -0.75 4.32 4.21 2b1pA1 LYS 134 HB2 0.04 -0.06 0.05 -0.04 1.87 1.86 2b1pA1 LYS 134 HB3 0.06 0.02 0.09 -0.04 1.79 1.91 2b1pA1 LYS 134 HG2 0.05 0.09 -0.11 -0.04 1.46 1.45 2b1pA1 LYS 134 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 2b1pA1 LYS 134 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2b1pA1 LYS 134 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 2b1pA1 LYS 134 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 2b1pA1 LYS 134 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2b1pA1 THR 135 H 0.05 0.09 -0.08 -0.55 8.28 7.80 2b1pA1 THR 135 HA 0.05 0.29 0.77 -0.75 4.39 4.75 2b1pA1 THR 135 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 2b1pA1 THR 135 HG23 0.02 0.04 -0.20 -0.04 1.22 1.03 2b1pA1 LEU 136 H -0.29 0.22 0.13 -0.55 8.37 7.88 2b1pA1 LEU 136 HA -1.09 0.15 0.42 -0.75 4.35 3.08 2b1pA1 LEU 136 HB2 -0.54 0.08 0.09 -0.04 1.64 1.22 2b1pA1 LEU 136 HB3 -0.24 -0.04 0.11 -0.04 1.64 1.43 2b1pA1 LEU 136 HG -0.21 0.02 -0.26 -0.04 1.64 1.14 2b1pA1 LEU 136 HD13 -0.27 0.00 -0.08 -0.04 0.93 0.54 2b1pA1 LEU 136 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.72 2b1pA1 GLU 137 H -0.13 0.05 -0.11 -0.55 8.60 7.86 2b1pA1 GLU 137 HA -0.10 0.13 0.42 -0.75 4.29 3.99 2b1pA1 GLU 137 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 2b1pA1 GLU 137 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.87 2b1pA1 GLU 137 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2b1pA1 GLU 137 HG3 -0.03 0.06 -0.21 -0.04 2.34 2.12 2b1pA1 GLU 138 H -0.05 -0.04 -0.40 -0.55 8.60 7.56 2b1pA1 GLU 138 HA -0.00 0.18 0.61 -0.75 4.29 4.32 2b1pA1 GLU 138 HB2 0.02 -0.15 0.05 -0.04 2.09 1.96 2b1pA1 GLU 138 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 2b1pA1 GLU 138 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 2b1pA1 GLU 138 HG3 -0.01 -0.07 -0.10 -0.04 2.34 2.12 2b1pA1 PHE 139 H 0.01 0.19 -0.36 -0.55 8.34 7.63 2b1pA1 PHE 139 HA 0.03 -0.15 0.30 -0.75 4.62 4.05 2b1pA1 PHE 139 HB2 -0.34 0.02 0.07 -0.04 3.15 2.86 2b1pA1 PHE 139 HB3 -0.27 0.17 0.12 -0.04 3.06 3.04 2b1pA1 PHE 139 HD2 -0.01 -0.04 -0.03 -0.04 7.28 7.16 2b1pA1 PHE 139 HE2 0.19 0.08 -0.13 -0.04 7.38 7.47 2b1pA1 PHE 139 HZ 0.18 0.01 -0.25 -0.04 7.32 7.21 2b1pA1 GLN 140 H -0.08 -0.07 0.25 -0.55 8.47 8.03 2b1pA1 GLN 140 HA -0.02 0.19 0.98 -0.75 4.36 4.76 2b1pA1 GLN 140 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.19 2b1pA1 GLN 140 HB3 -0.10 -0.05 -0.02 -0.04 2.02 1.81 2b1pA1 GLN 140 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.34 2b1pA1 GLN 140 HG3 0.00 0.23 -0.18 -0.04 2.39 2.40 2b1pA1 GLN 140 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 2b1pA1 GLN 140 HE22 0.00 0.12 0.00 -0.04 7.69 7.77 2b1pA1 ASP 141 H -0.10 0.06 0.30 -0.55 8.40 8.11 2b1pA1 ASP 141 HA -0.29 0.26 1.17 -0.75 4.63 5.01 2b1pA1 ASP 141 HB2 -0.04 -0.04 0.05 -0.04 2.71 2.65 2b1pA1 ASP 141 HB3 -0.44 0.11 0.01 -0.04 2.70 2.34 2b1pA1 VAL 142 H -0.27 0.53 0.38 -0.55 8.24 8.33 2b1pA1 VAL 142 HA 0.08 0.25 1.02 -0.75 4.13 4.73 2b1pA1 VAL 142 HB -0.06 -0.06 0.13 -0.04 2.12 2.09 2b1pA1 VAL 142 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 2b1pA1 VAL 142 HG23 0.31 -0.01 -0.18 -0.04 0.95 1.04 2b1pA1 TYR 143 H -0.13 0.72 0.43 -0.55 8.29 8.75 2b1pA1 TYR 143 HA -0.28 0.38 1.09 -0.75 4.56 4.99 2b1pA1 TYR 143 HB2 -1.89 -0.01 0.13 -0.04 3.06 1.25 2b1pA1 TYR 143 HB3 -0.72 -0.01 -0.05 -0.04 2.98 2.16 2b1pA1 TYR 143 HD2 -0.16 0.06 -0.14 -0.04 7.15 6.87 2b1pA1 TYR 143 HE2 -0.33 -0.06 -0.06 -0.04 6.85 6.37 2b1pA1 LEU 144 H -0.08 0.56 0.38 -0.55 8.37 8.68 2b1pA1 LEU 144 HA -0.03 0.23 1.01 -0.75 4.35 4.80 2b1pA1 LEU 144 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.62 2b1pA1 LEU 144 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 2b1pA1 LEU 144 HG -0.07 -0.06 -0.25 -0.04 1.64 1.22 2b1pA1 LEU 144 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2b1pA1 LEU 144 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 2b1pA1 VAL 145 H 0.03 0.59 0.38 -0.55 8.24 8.68 2b1pA1 VAL 145 HA -0.03 0.37 1.21 -0.75 4.13 4.94 2b1pA1 VAL 145 HB 0.08 -0.10 0.09 -0.04 2.12 2.15 2b1pA1 VAL 145 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.72 2b1pA1 VAL 145 HG23 -0.03 0.00 -0.31 -0.04 0.95 0.57 2b1pA1 MET 146 H 0.00 0.67 0.36 -0.55 8.47 8.96 2b1pA1 MET 146 HA 0.03 0.07 0.69 -0.75 4.52 4.55 2b1pA1 MET 146 HB2 0.02 0.08 0.19 -0.04 2.15 2.39 2b1pA1 MET 146 HB3 0.02 -0.01 -0.23 -0.04 2.03 1.78 2b1pA1 MET 146 HG2 0.01 -0.05 -0.12 -0.04 2.63 2.43 2b1pA1 MET 146 HG3 0.01 0.23 -0.24 -0.04 2.56 2.51 2b1pA1 MET 146 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2b1pA1 GLU 147 H 0.01 0.20 0.16 -0.55 8.60 8.43 2b1pA1 GLU 147 HA 0.02 0.10 0.54 -0.75 4.29 4.20 2b1pA1 GLU 147 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 2b1pA1 GLU 147 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2b1pA1 GLU 147 HG2 0.00 -0.02 -0.40 -0.04 2.34 1.88 2b1pA1 GLU 147 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2b1pA1 LEU 148 H 0.02 0.44 0.22 -0.55 8.37 8.50 2b1pA1 LEU 148 HA 0.01 0.05 0.62 -0.75 4.35 4.27 2b1pA1 LEU 148 HB2 0.03 -0.08 -0.48 -0.04 1.64 1.07 2b1pA1 LEU 148 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 2b1pA1 LEU 148 HG 0.01 0.26 -0.21 -0.04 1.64 1.66 2b1pA1 LEU 148 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 2b1pA1 LEU 148 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2b1pA1 MET 149 H 0.00 0.10 -0.02 -0.55 8.47 8.00 2b1pA1 MET 149 HA -0.00 0.10 0.48 -0.75 4.52 4.35 2b1pA1 MET 149 HB2 -0.01 -0.02 -0.04 -0.04 2.15 2.03 2b1pA1 MET 149 HB3 -0.02 -0.02 -0.21 -0.04 2.03 1.75 2b1pA1 MET 149 HG2 -0.01 0.11 -0.21 -0.04 2.63 2.48 2b1pA1 MET 149 HG3 -0.02 -0.01 -0.21 -0.04 2.56 2.28 2b1pA1 MET 149 HE3 -0.03 -0.02 -0.39 -0.04 2.10 1.62 2b1pA1 ASP 150 H -0.01 0.59 0.35 -0.55 8.40 8.79 2b1pA1 ASP 150 HA 0.00 0.25 0.97 -0.75 4.63 5.09 2b1pA1 ASP 150 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 2b1pA1 ASP 150 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2b1pA1 ALA 151 H -0.01 0.27 0.26 -0.55 8.40 8.37 2b1pA1 ALA 151 HA -0.01 0.06 0.56 -0.75 4.34 4.19 2b1pA1 ALA 151 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 2b1pA1 ASN 152 H -0.01 0.11 0.18 -0.55 8.53 8.27 2b1pA1 ASN 152 HA -0.03 0.27 1.19 -0.75 4.76 5.44 2b1pA1 ASN 152 HB2 -0.03 0.19 0.27 -0.04 2.88 3.27 2b1pA1 ASN 152 HB3 -0.02 0.04 0.11 -0.04 2.79 2.89 2b1pA1 ASN 152 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2b1pA1 ASN 152 HD22 -0.01 0.04 0.05 -0.04 7.74 7.79 2b1pA1 LEU 153 H -0.05 0.79 0.32 -0.55 8.37 8.89 2b1pA1 LEU 153 HA -0.04 0.04 0.17 -0.75 4.35 3.78 2b1pA1 LEU 153 HB2 -0.07 0.05 -0.00 -0.04 1.64 1.58 2b1pA1 LEU 153 HB3 -0.08 0.06 0.15 -0.04 1.64 1.72 2b1pA1 LEU 153 HG -0.06 -0.04 -0.05 -0.04 1.64 1.46 2b1pA1 LEU 153 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 2b1pA1 LEU 153 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2b1pA1 CYS 154 H -0.02 0.14 -0.29 -0.55 8.50 7.77 2b1pA1 CYS 154 HA 0.00 0.11 0.39 -0.75 4.58 4.33 2b1pA1 CYS 154 HB2 0.01 -0.02 -0.07 -0.04 2.97 2.84 2b1pA1 CYS 154 HB3 0.02 0.08 -0.08 -0.04 2.97 2.96 2b1pA1 GLN 155 H -0.00 0.21 -0.29 -0.55 8.47 7.84 2b1pA1 GLN 155 HA 0.01 0.11 0.54 -0.75 4.36 4.26 2b1pA1 GLN 155 HB2 -0.00 0.14 0.12 -0.04 2.15 2.36 2b1pA1 GLN 155 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2b1pA1 GLN 155 HG2 0.00 0.06 0.02 -0.04 2.40 2.44 2b1pA1 GLN 155 HG3 0.00 -0.09 -0.02 -0.04 2.39 2.24 2b1pA1 GLN 155 HE21 -0.00 -0.00 0.18 -0.04 6.97 7.10 2b1pA1 GLN 155 HE22 -0.00 0.13 0.11 -0.04 7.69 7.88 2b1pA1 VAL 156 H -0.01 0.22 -0.19 -0.55 8.24 7.71 2b1pA1 VAL 156 HA 0.01 0.04 0.32 -0.75 4.13 3.74 2b1pA1 VAL 156 HB -0.02 0.05 0.06 -0.04 2.12 2.17 2b1pA1 VAL 156 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2b1pA1 VAL 156 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 2b1pA1 ILE 157 H 0.00 0.53 -0.15 -0.55 8.25 8.08 2b1pA1 ILE 157 HA 0.01 0.03 0.35 -0.75 4.18 3.81 2b1pA1 ILE 157 HB 0.02 0.05 0.04 -0.04 1.89 1.96 2b1pA1 ILE 157 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 2b1pA1 ILE 157 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 2b1pA1 ILE 157 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 2b1pA1 ILE 157 HD13 -0.01 -0.06 -0.13 -0.04 0.88 0.64 2b1pA1 GLN 158 H 0.05 0.18 -0.58 -0.55 8.47 7.57 2b1pA1 GLN 158 HA 0.13 0.08 0.44 -0.75 4.36 4.26 2b1pA1 GLN 158 HB2 0.02 0.17 0.07 -0.04 2.15 2.37 2b1pA1 GLN 158 HB3 0.00 -0.09 0.10 -0.04 2.02 1.99 2b1pA1 GLN 158 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2b1pA1 GLN 158 HG3 0.04 0.17 0.06 -0.04 2.39 2.61 2b1pA1 GLN 158 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.83 2b1pA1 GLN 158 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2b1pA1 MET 159 H 0.06 0.51 -0.44 -0.55 8.47 8.05 2b1pA1 MET 159 HA 0.00 0.01 0.65 -0.75 4.52 4.42 2b1pA1 MET 159 HB2 0.04 0.04 -0.11 -0.04 2.15 2.08 2b1pA1 MET 159 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 2b1pA1 MET 159 HG2 0.01 -0.07 -0.05 -0.04 2.63 2.48 2b1pA1 MET 159 HG3 0.02 0.15 0.07 -0.04 2.56 2.76 2b1pA1 MET 159 HE3 0.00 -0.00 -0.15 -0.04 2.10 1.91 2b1pA1 GLU 160 H -0.01 0.06 0.14 -0.55 8.60 8.24 2b1pA1 GLU 160 HA 0.10 0.22 0.75 -0.75 4.29 4.60 2b1pA1 GLU 160 HB2 -0.02 0.06 0.13 -0.04 2.09 2.22 2b1pA1 GLU 160 HB3 -0.00 -0.09 0.20 -0.04 1.99 2.06 2b1pA1 GLU 160 HG2 0.02 -0.11 -0.31 -0.04 2.34 1.90 2b1pA1 GLU 160 HG3 0.02 0.13 -0.03 -0.04 2.34 2.42 2b1pA1 LEU 161 H 0.05 0.38 0.14 -0.55 8.37 8.39 2b1pA1 LEU 161 HA 0.02 0.06 0.88 -0.75 4.35 4.57 2b1pA1 LEU 161 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 2b1pA1 LEU 161 HB3 0.03 -0.13 0.02 -0.04 1.64 1.51 2b1pA1 LEU 161 HG 0.04 0.31 -0.15 -0.04 1.64 1.80 2b1pA1 LEU 161 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2b1pA1 LEU 161 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2b1pA1 ASP 162 H 0.03 0.08 0.13 -0.55 8.40 8.09 2b1pA1 ASP 162 HA -0.05 0.22 0.68 -0.75 4.63 4.73 2b1pA1 ASP 162 HB2 0.09 -0.14 0.19 -0.04 2.71 2.82 2b1pA1 ASP 162 HB3 0.05 0.13 0.12 -0.04 2.70 2.96 2b1pA1 HIS 163 H 0.13 0.15 0.16 -0.55 8.41 8.30 2b1pA1 HIS 163 HA 0.23 0.18 0.48 -0.75 4.63 4.77 2b1pA1 HIS 163 HB2 0.18 -0.05 0.08 -0.04 3.26 3.42 2b1pA1 HIS 163 HB3 0.14 0.07 0.06 -0.04 3.20 3.43 2b1pA1 HIS 163 HD2 0.16 -0.10 0.05 -0.04 6.97 7.03 2b1pA1 HIS 163 HE1 0.33 0.09 -0.08 -0.04 7.75 8.05 2b1pA1 GLU 164 H 0.20 0.01 -0.12 -0.55 8.60 8.15 2b1pA1 GLU 164 HA 0.35 0.15 0.44 -0.75 4.29 4.48 2b1pA1 GLU 164 HB2 0.15 -0.04 0.05 -0.04 2.09 2.21 2b1pA1 GLU 164 HB3 0.27 0.10 0.01 -0.04 1.99 2.32 2b1pA1 GLU 164 HG2 0.11 0.08 0.01 -0.04 2.34 2.51 2b1pA1 GLU 164 HG3 0.20 -0.09 0.03 -0.04 2.34 2.44 2b1pA1 ARG 165 H 0.12 0.01 -0.26 -0.55 8.46 7.78 2b1pA1 ARG 165 HA 0.07 0.13 0.36 -0.75 4.34 4.15 2b1pA1 ARG 165 HB2 0.06 -0.01 0.09 -0.04 1.90 2.00 2b1pA1 ARG 165 HB3 0.04 0.09 -0.04 -0.04 1.80 1.85 2b1pA1 ARG 165 HG2 0.05 0.05 -0.05 -0.04 1.67 1.68 2b1pA1 ARG 165 HG3 0.06 -0.12 0.02 -0.04 1.67 1.59 2b1pA1 ARG 165 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2b1pA1 ARG 165 HD3 0.03 0.06 -0.02 -0.04 3.22 3.24 2b1pA1 MET 166 H 0.10 0.48 -0.10 -0.55 8.47 8.41 2b1pA1 MET 166 HA 0.06 0.05 0.33 -0.75 4.52 4.21 2b1pA1 MET 166 HB2 0.08 0.09 0.02 -0.04 2.15 2.30 2b1pA1 MET 166 HB3 0.23 -0.02 0.08 -0.04 2.03 2.27 2b1pA1 MET 166 HG2 0.33 -0.03 -0.28 -0.04 2.63 2.61 2b1pA1 MET 166 HG3 0.10 -0.06 -0.02 -0.04 2.56 2.54 2b1pA1 MET 166 HE3 -0.01 0.03 -0.01 -0.04 2.10 2.06 2b1pA1 SER 167 H 0.14 0.46 -0.21 -0.55 8.46 8.30 2b1pA1 SER 167 HA 0.14 -0.02 0.41 -0.75 4.49 4.26 2b1pA1 SER 167 HB2 -0.00 0.13 0.12 -0.04 3.95 4.17 2b1pA1 SER 167 HB3 -0.80 -0.06 0.16 -0.04 3.93 3.18 2b1pA1 TYR 168 H 0.08 0.41 -0.27 -0.55 8.29 7.96 2b1pA1 TYR 168 HA -0.93 0.02 0.59 -0.75 4.56 3.50 2b1pA1 TYR 168 HB2 -1.48 0.04 0.12 -0.04 3.06 1.70 2b1pA1 TYR 168 HB3 -0.46 0.06 0.12 -0.04 2.98 2.66 2b1pA1 TYR 168 HD2 -0.86 0.00 -0.00 -0.04 7.15 6.25 2b1pA1 TYR 168 HE2 -0.11 0.01 -0.11 -0.04 6.85 6.60 2b1pA1 LEU 169 H -0.06 0.67 -0.04 -0.55 8.37 8.39 2b1pA1 LEU 169 HA -0.27 0.06 0.53 -0.75 4.35 3.91 2b1pA1 LEU 169 HB2 -0.04 0.12 0.13 -0.04 1.64 1.81 2b1pA1 LEU 169 HB3 -0.09 -0.09 -0.02 -0.04 1.64 1.39 2b1pA1 LEU 169 HG -0.05 0.15 0.05 -0.04 1.64 1.75 2b1pA1 LEU 169 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.69 2b1pA1 LEU 169 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 2b1pA1 LEU 170 H 0.00 0.48 -0.26 -0.55 8.37 8.04 2b1pA1 LEU 170 HA -0.03 -0.02 0.35 -0.75 4.35 3.89 2b1pA1 LEU 170 HB2 0.13 0.11 0.13 -0.04 1.64 1.97 2b1pA1 LEU 170 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.58 2b1pA1 LEU 170 HG 0.05 0.12 0.01 -0.04 1.64 1.78 2b1pA1 LEU 170 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.94 2b1pA1 LEU 170 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 2b1pA1 TYR 171 H 0.12 0.67 -0.06 -0.55 8.29 8.46 2b1pA1 TYR 171 HA 0.04 -0.01 0.46 -0.75 4.56 4.29 2b1pA1 TYR 171 HB2 0.18 0.08 0.18 -0.04 3.06 3.46 2b1pA1 TYR 171 HB3 -0.21 0.10 0.25 -0.04 2.98 3.08 2b1pA1 TYR 171 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.10 2b1pA1 TYR 171 HE2 0.06 -0.03 -0.08 -0.04 6.85 6.76 2b1pA1 GLN 172 H -0.32 0.58 -0.18 -0.55 8.47 8.00 2b1pA1 GLN 172 HA -0.52 -0.01 0.49 -0.75 4.36 3.57 2b1pA1 GLN 172 HB2 -0.35 0.14 0.10 -0.04 2.15 2.00 2b1pA1 GLN 172 HB3 -0.29 -0.03 0.05 -0.04 2.02 1.70 2b1pA1 GLN 172 HG2 -0.47 -0.08 0.05 -0.04 2.40 1.87 2b1pA1 GLN 172 HG3 -0.83 0.27 0.14 -0.04 2.39 1.92 2b1pA1 GLN 172 HE21 -0.51 0.65 0.16 -0.04 6.97 7.23 2b1pA1 GLN 172 HE22 -0.89 0.11 -0.22 -0.04 7.69 6.65 2b1pA1 MET 173 H -0.19 0.52 -0.16 -0.55 8.47 8.10 2b1pA1 MET 173 HA -0.16 0.02 0.52 -0.75 4.52 4.16 2b1pA1 MET 173 HB2 -0.09 0.15 0.16 -0.04 2.15 2.33 2b1pA1 MET 173 HB3 -0.11 -0.10 -0.03 -0.04 2.03 1.75 2b1pA1 MET 173 HG2 -0.13 -0.07 -0.01 -0.04 2.63 2.38 2b1pA1 MET 173 HG3 -0.13 0.30 0.06 -0.04 2.56 2.75 2b1pA1 MET 173 HE3 -0.08 -0.00 -0.21 -0.04 2.10 1.77 2b1pA1 LEU 174 H -0.13 0.64 -0.15 -0.55 8.37 8.19 2b1pA1 LEU 174 HA -0.09 -0.07 0.44 -0.75 4.35 3.87 2b1pA1 LEU 174 HB2 -0.05 0.20 0.11 -0.04 1.64 1.86 2b1pA1 LEU 174 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 2b1pA1 LEU 174 HG -0.01 0.15 0.01 -0.04 1.64 1.75 2b1pA1 LEU 174 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.77 2b1pA1 LEU 174 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.79 2b1pA1 CYS 175 H -0.32 0.50 -0.12 -0.55 8.50 8.01 2b1pA1 CYS 175 HA -0.19 0.05 0.54 -0.75 4.58 4.23 2b1pA1 CYS 175 HB2 -0.26 0.06 0.17 -0.04 2.97 2.90 2b1pA1 CYS 175 HB3 -0.04 0.07 -0.03 -0.04 2.97 2.94 2b1pA1 GLY 176 H -0.20 0.69 -0.08 -0.55 8.43 8.29 2b1pA1 GLY 176 HA2 -0.34 -0.02 0.35 -0.51 4.01 3.49 2b1pA1 GLY 176 HA3 -0.16 0.11 0.29 -0.51 4.01 3.73 2b1pA1 ILE 177 H -0.18 0.59 -0.12 -0.55 8.25 7.99 2b1pA1 ILE 177 HA -0.22 0.01 0.52 -0.75 4.18 3.73 2b1pA1 ILE 177 HB -0.17 0.08 0.14 -0.04 1.89 1.91 2b1pA1 ILE 177 HG12 -0.12 -0.14 0.03 -0.04 1.49 1.22 2b1pA1 ILE 177 HG13 -0.15 0.07 0.04 -0.04 1.21 1.12 2b1pA1 ILE 177 HG23 -0.35 -0.04 -0.12 -0.04 0.93 0.38 2b1pA1 ILE 177 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 2b1pA1 LYS 178 H -0.19 0.61 -0.16 -0.55 8.42 8.12 2b1pA1 LYS 178 HA -0.14 -0.11 0.51 -0.75 4.32 3.82 2b1pA1 LYS 178 HB2 -0.05 -0.08 0.14 -0.04 1.87 1.85 2b1pA1 LYS 178 HB3 -0.10 0.18 0.24 -0.04 1.79 2.07 2b1pA1 LYS 178 HG2 -0.00 0.20 -0.11 -0.04 1.46 1.51 2b1pA1 LYS 178 HG3 0.02 -0.15 0.05 -0.04 1.46 1.34 2b1pA1 LYS 178 HD2 0.06 -0.20 -0.03 -0.04 1.69 1.48 2b1pA1 LYS 178 HD3 0.02 0.04 0.05 -0.04 1.68 1.74 2b1pA1 LYS 178 HE2 0.09 -0.08 -0.04 -0.04 2.99 2.91 2b1pA1 LYS 178 HE3 0.05 0.18 0.05 -0.04 2.99 3.23 2b1pA1 HIS 179 H -0.15 0.56 -0.14 -0.55 8.41 8.13 2b1pA1 HIS 179 HA -0.09 0.10 0.47 -0.75 4.63 4.36 2b1pA1 HIS 179 HB2 -0.60 0.08 0.09 -0.04 3.26 2.79 2b1pA1 HIS 179 HB3 -0.33 0.07 0.10 -0.04 3.20 2.99 2b1pA1 HIS 179 HD2 0.02 -0.01 -0.19 -0.04 6.97 6.75 2b1pA1 HIS 179 HE1 0.08 0.46 -0.29 -0.04 7.75 7.95 2b1pA1 LEU 180 H -0.06 0.50 -0.09 -0.55 8.37 8.17 2b1pA1 LEU 180 HA 0.04 0.04 0.43 -0.75 4.35 4.10 2b1pA1 LEU 180 HB2 -0.04 0.04 0.23 -0.04 1.64 1.83 2b1pA1 LEU 180 HB3 0.14 0.03 0.03 -0.04 1.64 1.79 2b1pA1 LEU 180 HG 0.01 0.29 0.11 -0.04 1.64 2.01 2b1pA1 LEU 180 HD13 0.09 -0.05 -0.03 -0.04 0.93 0.90 2b1pA1 LEU 180 HD23 0.22 -0.01 -0.03 -0.04 0.89 1.04 2b1pA1 HIS 181 H -0.10 0.51 -0.08 -0.55 8.41 8.19 2b1pA1 HIS 181 HA 0.03 0.02 0.33 -0.75 4.63 4.26 2b1pA1 HIS 181 HB2 0.01 0.17 0.17 -0.04 3.26 3.57 2b1pA1 HIS 181 HB3 0.03 -0.12 0.03 -0.04 3.20 3.10 2b1pA1 HIS 181 HD2 0.07 0.34 0.15 -0.04 6.97 7.49 2b1pA1 HIS 181 HE1 0.05 -0.07 0.01 -0.04 7.75 7.71 2b1pA1 SER 182 H 0.01 0.53 -0.26 -0.55 8.46 8.20 2b1pA1 SER 182 HA 0.02 -0.05 0.50 -0.75 4.49 4.20 2b1pA1 SER 182 HB2 -0.03 -0.07 0.13 -0.04 3.95 3.95 2b1pA1 SER 182 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 2b1pA1 ALA 183 H -0.06 0.38 -0.32 -0.55 8.40 7.85 2b1pA1 ALA 183 HA -0.04 0.17 0.78 -0.75 4.34 4.50 2b1pA1 ALA 183 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 2b1pA1 GLY 184 H 0.04 0.39 -0.47 -0.55 8.43 7.84 2b1pA1 GLY 184 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 2b1pA1 GLY 184 HA3 0.03 0.04 0.45 -0.51 4.01 4.02 2b1pA1 ILE 185 H 0.09 0.65 -0.07 -0.55 8.25 8.37 2b1pA1 ILE 185 HA 0.09 0.15 0.79 -0.75 4.18 4.45 2b1pA1 ILE 185 HB 0.14 -0.01 0.07 -0.04 1.89 2.05 2b1pA1 ILE 185 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 2b1pA1 ILE 185 HG13 0.04 0.11 -0.35 -0.04 1.21 0.96 2b1pA1 ILE 185 HG23 0.18 -0.04 -0.20 -0.04 0.93 0.84 2b1pA1 ILE 185 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.87 2b1pA1 ILE 186 H 0.12 0.28 0.02 -0.55 8.25 8.12 2b1pA1 ILE 186 HA 0.25 0.08 0.81 -0.75 4.18 4.58 2b1pA1 ILE 186 HB 0.19 0.05 0.03 -0.04 1.89 2.12 2b1pA1 ILE 186 HG12 -0.13 0.01 -0.12 -0.04 1.49 1.21 2b1pA1 ILE 186 HG13 0.08 0.10 -0.30 -0.04 1.21 1.05 2b1pA1 ILE 186 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 2b1pA1 ILE 186 HD13 0.09 -0.01 -0.23 -0.04 0.88 0.70 2b1pA1 HIS 187 H 0.28 0.10 0.05 -0.55 8.41 8.30 2b1pA1 HIS 187 HA 0.06 0.33 0.06 -0.75 4.63 4.33 2b1pA1 HIS 187 HB2 0.05 0.16 0.03 -0.04 3.26 3.46 2b1pA1 HIS 187 HB3 0.05 -0.19 0.11 -0.04 3.20 3.13 2b1pA1 HIS 187 HD2 -0.09 0.16 -0.07 -0.04 6.97 6.92 2b1pA1 HIS 187 HE1 -0.02 0.18 -0.45 -0.04 7.75 7.41 2b1pA1 ARG 188 H 0.16 0.07 0.01 -0.55 8.46 8.15 2b1pA1 ARG 188 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 2b1pA1 ARG 188 HB2 -0.08 0.21 0.00 -0.04 1.90 2.00 2b1pA1 ARG 188 HB3 -0.10 -0.01 0.12 -0.04 1.80 1.77 2b1pA1 ARG 188 HG2 -0.32 -0.09 -0.09 -0.04 1.67 1.13 2b1pA1 ARG 188 HG3 -0.30 0.07 -0.46 -0.04 1.67 0.94 2b1pA1 ARG 188 HD2 -0.48 -0.04 -0.05 -0.04 3.22 2.62 2b1pA1 ARG 188 HD3 -1.99 -0.02 -0.10 -0.04 3.22 1.07 2b1pA1 ASP 189 H 0.56 0.08 -0.60 -0.55 8.40 7.90 2b1pA1 ASP 189 HA 0.15 0.20 0.58 -0.75 4.63 4.81 2b1pA1 ASP 189 HB2 0.09 -0.00 -0.15 -0.04 2.71 2.61 2b1pA1 ASP 189 HB3 0.14 -0.06 0.04 -0.04 2.70 2.78 2b1pA1 LEU 190 H 0.02 0.04 -0.13 -0.55 8.37 7.75 2b1pA1 LEU 190 HA -0.38 0.07 0.38 -0.75 4.35 3.66 2b1pA1 LEU 190 HB2 -0.33 -0.13 0.06 -0.04 1.64 1.20 2b1pA1 LEU 190 HB3 -0.12 0.03 -0.04 -0.04 1.64 1.48 2b1pA1 LEU 190 HG -0.38 0.00 -0.03 -0.04 1.64 1.19 2b1pA1 LEU 190 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.62 2b1pA1 LEU 190 HD23 -0.34 0.01 -0.04 -0.04 0.89 0.48 2b1pA1 LYS 191 H -0.15 0.23 0.15 -0.55 8.42 8.09 2b1pA1 LYS 191 HA -0.48 0.19 0.51 -0.75 4.32 3.79 2b1pA1 LYS 191 HB2 -0.31 -0.03 -0.00 -0.04 1.87 1.49 2b1pA1 LYS 191 HB3 -0.00 0.15 -0.37 -0.04 1.79 1.53 2b1pA1 LYS 191 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 2b1pA1 LYS 191 HG3 -0.07 -0.28 -0.21 -0.04 1.46 0.86 2b1pA1 LYS 191 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2b1pA1 LYS 191 HD3 0.08 0.01 -0.09 -0.04 1.68 1.64 2b1pA1 LYS 191 HE2 0.07 0.10 -0.14 -0.04 2.99 2.98 2b1pA1 LYS 191 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.87 2b1pA1 PRO 192 HA -0.17 0.10 0.19 -0.51 4.44 4.05 2b1pA1 PRO 192 HB2 -0.11 0.00 -0.07 -0.04 2.28 2.07 2b1pA1 PRO 192 HB3 -0.12 0.06 -0.11 -0.04 2.02 1.82 2b1pA1 PRO 192 HG2 -0.23 0.10 -0.01 -0.04 2.03 1.86 2b1pA1 PRO 192 HG3 -0.30 0.09 0.01 -0.04 2.03 1.78 2b1pA1 PRO 192 HD2 -0.89 0.10 0.10 -0.04 3.68 2.95 2b1pA1 PRO 192 HD3 -1.38 0.19 0.13 -0.04 3.65 2.56 2b1pA1 SER 193 H -0.11 0.15 -0.26 -0.55 8.46 7.70 2b1pA1 SER 193 HA -0.03 -0.02 0.40 -0.75 4.49 4.09 2b1pA1 SER 193 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2b1pA1 SER 193 HB3 0.00 -0.02 0.05 -0.04 3.93 3.93 2b1pA1 ASN 194 H -0.08 0.30 -0.27 -0.55 8.53 7.94 2b1pA1 ASN 194 HA -0.04 0.21 0.78 -0.75 4.76 4.95 2b1pA1 ASN 194 HB2 -0.04 0.03 0.12 -0.04 2.88 2.95 2b1pA1 ASN 194 HB3 -0.03 -0.13 0.19 -0.04 2.79 2.78 2b1pA1 ASN 194 HD21 0.01 0.05 -0.07 -0.04 7.03 6.97 2b1pA1 ASN 194 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 2b1pA1 ILE 195 H -0.07 0.45 -0.23 -0.55 8.25 7.85 2b1pA1 ILE 195 HA -0.08 0.28 1.04 -0.75 4.18 4.67 2b1pA1 ILE 195 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2b1pA1 ILE 195 HG12 -0.13 0.04 -0.03 -0.04 1.49 1.33 2b1pA1 ILE 195 HG13 -0.12 -0.06 -0.43 -0.04 1.21 0.55 2b1pA1 ILE 195 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 2b1pA1 ILE 195 HD13 -0.15 -0.03 -0.19 -0.04 0.88 0.47 2b1pA1 VAL 196 H -0.06 0.59 0.34 -0.55 8.24 8.56 2b1pA1 VAL 196 HA -0.04 0.11 1.16 -0.75 4.13 4.61 2b1pA1 VAL 196 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 2b1pA1 VAL 196 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.67 2b1pA1 VAL 196 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 2b1pA1 VAL 197 H -0.03 0.76 0.41 -0.55 8.24 8.83 2b1pA1 VAL 197 HA -0.05 0.39 1.02 -0.75 4.13 4.74 2b1pA1 VAL 197 HB -0.03 -0.07 -0.14 -0.04 2.12 1.84 2b1pA1 VAL 197 HG13 -0.04 0.09 -0.16 -0.04 0.97 0.83 2b1pA1 VAL 197 HG23 -0.05 -0.01 -0.39 -0.04 0.95 0.46 2b1pA1 LYS 198 H -0.03 0.70 0.21 -0.55 8.42 8.75 2b1pA1 LYS 198 HA -0.01 0.06 0.90 -0.75 4.32 4.52 2b1pA1 LYS 198 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 2b1pA1 LYS 198 HB3 0.00 -0.15 0.09 -0.04 1.79 1.68 2b1pA1 LYS 198 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2b1pA1 LYS 198 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 2b1pA1 LYS 198 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 2b1pA1 LYS 198 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.57 2b1pA1 LYS 198 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2b1pA1 LYS 198 HE3 0.00 0.08 -0.08 -0.04 2.99 2.95 2b1pA1 SER 199 H 0.00 0.20 0.13 -0.55 8.46 8.24 2b1pA1 SER 199 HA 0.00 0.14 0.37 -0.75 4.49 4.25 2b1pA1 SER 199 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 2b1pA1 SER 199 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 2b1pA1 ASP 200 H 0.01 0.05 -0.20 -0.55 8.40 7.71 2b1pA1 ASP 200 HA 0.01 0.18 0.60 -0.75 4.63 4.67 2b1pA1 ASP 200 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2b1pA1 ASP 200 HB3 0.01 0.01 0.06 -0.04 2.70 2.75 2b1pA1 CYS 201 H 0.01 0.39 -0.75 -0.55 8.50 7.60 2b1pA1 CYS 201 HA 0.00 0.10 0.19 -0.75 4.58 4.13 2b1pA1 CYS 201 HB2 0.11 0.19 -0.18 -0.04 2.97 3.06 2b1pA1 CYS 201 HB3 0.12 -0.03 0.08 -0.04 2.97 3.10 2b1pA1 THR 202 H 0.03 -0.09 -0.52 -0.55 8.28 7.15 2b1pA1 THR 202 HA -0.09 0.13 0.54 -0.75 4.39 4.22 2b1pA1 THR 202 HB -0.03 0.13 0.00 -0.04 4.32 4.38 2b1pA1 THR 202 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 2b1pA1 LEU 203 H -0.15 0.22 0.22 -0.55 8.37 8.12 2b1pA1 LEU 203 HA -0.09 0.29 0.97 -0.75 4.35 4.77 2b1pA1 LEU 203 HB2 -0.16 0.05 -0.13 -0.04 1.64 1.35 2b1pA1 LEU 203 HB3 -0.21 -0.04 0.08 -0.04 1.64 1.42 2b1pA1 LEU 203 HG -0.11 0.02 -0.06 -0.04 1.64 1.45 2b1pA1 LEU 203 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.70 2b1pA1 LEU 203 HD23 -0.15 -0.02 -0.34 -0.04 0.89 0.34 2b1pA1 LYS 204 H -0.08 0.52 0.30 -0.55 8.42 8.60 2b1pA1 LYS 204 HA -0.07 0.22 0.58 -0.75 4.32 4.29 2b1pA1 LYS 204 HB2 -0.05 -0.11 -0.10 -0.04 1.87 1.57 2b1pA1 LYS 204 HB3 -0.05 0.03 -0.34 -0.04 1.79 1.40 2b1pA1 LYS 204 HG2 -0.05 0.34 -0.12 -0.04 1.46 1.59 2b1pA1 LYS 204 HG3 -0.05 -0.15 -0.51 -0.04 1.46 0.71 2b1pA1 LYS 204 HD2 -0.02 -0.10 -0.17 -0.04 1.69 1.35 2b1pA1 LYS 204 HD3 -0.02 0.07 -0.21 -0.04 1.68 1.48 2b1pA1 LYS 204 HE2 -0.03 -0.10 -0.14 -0.04 2.99 2.68 2b1pA1 LYS 204 HE3 -0.02 -0.09 -0.07 -0.04 2.99 2.78 2b1pA1 ILE 205 H -0.09 0.73 0.26 -0.55 8.25 8.59 2b1pA1 ILE 205 HA -0.11 0.10 0.95 -0.75 4.18 4.37 2b1pA1 ILE 205 HB -0.14 0.07 0.24 -0.04 1.89 2.03 2b1pA1 ILE 205 HG12 -0.15 -0.08 0.02 -0.04 1.49 1.24 2b1pA1 ILE 205 HG13 -0.13 0.01 -0.01 -0.04 1.21 1.04 2b1pA1 ILE 205 HG23 -0.14 -0.02 0.00 -0.04 0.93 0.74 2b1pA1 ILE 205 HD13 -0.15 0.00 0.02 -0.04 0.88 0.71 2b1pA1 LEU 206 H -0.09 0.57 0.36 -0.55 8.37 8.67 2b1pA1 LEU 206 HA -0.10 0.11 0.63 -0.75 4.35 4.23 2b1pA1 LEU 206 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 2b1pA1 LEU 206 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.56 2b1pA1 LEU 206 HG -0.06 0.06 -0.17 -0.04 1.64 1.43 2b1pA1 LEU 206 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 2b1pA1 LEU 206 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 2b1pA1 ASP 207 H -0.12 0.08 0.08 -0.55 8.40 7.90 2b1pA1 ASP 207 HA -0.12 0.28 0.87 -0.75 4.63 4.91 2b1pA1 ASP 207 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.79 2b1pA1 ASP 207 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.57 2b1pA1 PHE 208 H 0.04 0.16 0.11 -0.55 8.34 8.10 2b1pA1 PHE 208 HA -0.20 0.17 0.74 -0.75 4.62 4.57 2b1pA1 PHE 208 HB2 -0.09 0.03 -0.02 -0.04 3.15 3.03 2b1pA1 PHE 208 HB3 -0.09 0.04 0.05 -0.04 3.06 3.01 2b1pA1 PHE 208 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.11 2b1pA1 PHE 208 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 2b1pA1 PHE 208 HZ 0.02 0.13 -0.19 -0.04 7.32 7.24 2b1pA1 GLY 209 H -0.27 -0.04 -0.06 -0.55 8.43 7.51 2b1pA1 GLY 209 HA2 -0.18 -0.02 0.16 -0.51 4.01 3.46 2b1pA1 GLY 209 HA3 -0.59 0.09 0.15 -0.51 4.01 3.15 2b1pA1 LEU 210 H -0.04 0.29 0.16 -0.55 8.37 8.24 2b1pA1 LEU 210 HA -0.02 0.10 0.50 -0.75 4.35 4.18 2b1pA1 LEU 210 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 2b1pA1 LEU 210 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 2b1pA1 LEU 210 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2b1pA1 LEU 210 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2b1pA1 LEU 210 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2b1pA1 THR 226 HA -0.38 -0.07 0.21 -0.75 4.39 3.39 2b1pA1 THR 226 HB -0.13 0.02 0.03 -0.04 4.32 4.20 2b1pA1 THR 226 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20 2b1pA1 ARG 227 H -0.51 0.15 0.07 -0.55 8.46 7.62 2b1pA1 ARG 227 HA 0.04 0.22 0.83 -0.75 4.34 4.69 2b1pA1 ARG 227 HB2 -0.00 0.03 -0.03 -0.04 1.90 1.86 2b1pA1 ARG 227 HB3 0.20 -0.02 0.10 -0.04 1.80 2.05 2b1pA1 ARG 227 HG2 -0.03 0.11 -0.26 -0.04 1.67 1.44 2b1pA1 ARG 227 HG3 -0.13 0.04 -0.19 -0.04 1.67 1.35 2b1pA1 ARG 227 HD2 -0.24 -0.02 -0.05 -0.04 3.22 2.86 2b1pA1 ARG 227 HD3 -0.18 0.02 -0.08 -0.04 3.22 2.94 2b1pA1 TYR 228 H -0.48 0.10 -0.07 -0.55 8.29 7.29 2b1pA1 TYR 228 HA 0.07 0.17 0.29 -0.75 4.56 4.33 2b1pA1 TYR 228 HB2 -0.81 -0.00 -0.14 -0.04 3.06 2.06 2b1pA1 TYR 228 HB3 -0.25 -0.01 -0.08 -0.04 2.98 2.59 2b1pA1 TYR 228 HD2 0.01 0.04 -0.02 -0.04 7.15 7.15 2b1pA1 TYR 228 HE2 0.04 0.19 -0.12 -0.04 6.85 6.93 2b1pA1 TYR 229 H 0.26 0.06 -0.47 -0.55 8.29 7.59 2b1pA1 TYR 229 HA 0.33 0.15 0.59 -0.75 4.56 4.88 2b1pA1 TYR 229 HB2 0.13 0.10 -0.03 -0.04 3.06 3.22 2b1pA1 TYR 229 HB3 0.14 0.01 0.13 -0.04 2.98 3.22 2b1pA1 TYR 229 HD2 0.09 0.04 -0.14 -0.04 7.15 7.11 2b1pA1 TYR 229 HE2 0.12 0.05 -0.12 -0.04 6.85 6.86 2b1pA1 ARG 230 H 0.27 0.33 -0.30 -0.55 8.46 8.21 2b1pA1 ARG 230 HA 0.20 0.05 0.49 -0.75 4.34 4.33 2b1pA1 ARG 230 HB2 0.17 0.13 0.10 -0.04 1.90 2.26 2b1pA1 ARG 230 HB3 0.05 -0.06 0.04 -0.04 1.80 1.78 2b1pA1 ARG 230 HG2 0.13 0.16 0.11 -0.04 1.67 2.03 2b1pA1 ARG 230 HG3 0.18 -0.11 -0.02 -0.04 1.67 1.68 2b1pA1 ARG 230 HD2 0.27 -0.00 0.02 -0.04 3.22 3.47 2b1pA1 ARG 230 HD3 0.15 -0.02 -0.01 -0.04 3.22 3.30 2b1pA1 ALA 231 H -0.01 0.07 0.20 -0.55 8.40 8.10 2b1pA1 ALA 231 HA -1.42 0.25 0.38 -0.75 4.34 2.79 2b1pA1 ALA 231 HB3 -0.13 0.03 0.22 -0.04 1.41 1.49 2b1pA1 PRO 232 HA -0.22 0.08 0.51 -0.51 4.44 4.29 2b1pA1 PRO 232 HB2 -0.11 0.06 0.13 -0.04 2.28 2.32 2b1pA1 PRO 232 HB3 0.06 0.04 0.08 -0.04 2.02 2.17 2b1pA1 PRO 232 HG2 -0.70 0.20 0.18 -0.04 2.03 1.66 2b1pA1 PRO 232 HG3 -0.71 0.06 0.10 -0.04 2.03 1.44 2b1pA1 PRO 232 HD2 -1.30 0.11 0.27 -0.04 3.68 2.72 2b1pA1 PRO 232 HD3 -2.84 0.23 0.17 -0.04 3.65 1.17 2b1pA1 GLU 233 H -0.14 0.17 -0.13 -0.55 8.60 7.95 2b1pA1 GLU 233 HA -0.07 0.11 0.36 -0.75 4.29 3.95 2b1pA1 GLU 233 HB2 0.05 0.12 0.01 -0.04 2.09 2.24 2b1pA1 GLU 233 HB3 0.04 0.09 0.11 -0.04 1.99 2.19 2b1pA1 GLU 233 HG2 -0.02 -0.09 -0.01 -0.04 2.34 2.17 2b1pA1 GLU 233 HG3 0.13 -0.04 -0.04 -0.04 2.34 2.36 2b1pA1 VAL 234 H -0.15 0.22 -0.35 -0.55 8.24 7.41 2b1pA1 VAL 234 HA -0.08 0.06 0.59 -0.75 4.13 3.95 2b1pA1 VAL 234 HB -0.11 0.13 0.10 -0.04 2.12 2.20 2b1pA1 VAL 234 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 2b1pA1 VAL 234 HG23 -0.10 -0.00 0.06 -0.04 0.95 0.87 2b1pA1 ILE 235 H -0.30 0.59 0.00 -0.55 8.25 7.99 2b1pA1 ILE 235 HA -1.31 -0.01 0.40 -0.75 4.18 2.50 2b1pA1 ILE 235 HB -0.32 0.07 0.14 -0.04 1.89 1.74 2b1pA1 ILE 235 HG12 -0.41 -0.08 -0.03 -0.04 1.49 0.93 2b1pA1 ILE 235 HG13 -0.28 0.03 -0.13 -0.04 1.21 0.78 2b1pA1 ILE 235 HG23 -0.37 -0.03 -0.08 -0.04 0.93 0.41 2b1pA1 ILE 235 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.61 2b1pA1 LEU 236 H -0.28 0.55 -0.22 -0.55 8.37 7.87 2b1pA1 LEU 236 HA -0.27 0.12 0.67 -0.75 4.35 4.12 2b1pA1 LEU 236 HB2 -0.25 0.03 -0.04 -0.04 1.64 1.34 2b1pA1 LEU 236 HB3 -0.29 -0.06 0.06 -0.04 1.64 1.31 2b1pA1 LEU 236 HG -0.56 0.03 -0.02 -0.04 1.64 1.04 2b1pA1 LEU 236 HD13 -0.84 -0.01 -0.08 -0.04 0.93 -0.04 2b1pA1 LEU 236 HD23 -0.74 0.01 -0.11 -0.04 0.89 0.01 2b1pA1 GLY 237 H -0.14 0.24 -0.36 -0.55 8.43 7.62 2b1pA1 GLY 237 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 2b1pA1 GLY 237 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.76 2b1pA1 MET 238 H -0.05 0.58 0.18 -0.55 8.47 8.63 2b1pA1 MET 238 HA -0.09 0.12 0.24 -0.75 4.52 4.04 2b1pA1 MET 238 HB2 -0.05 -0.10 0.16 -0.04 2.15 2.12 2b1pA1 MET 238 HB3 -0.08 0.06 -0.02 -0.04 2.03 1.94 2b1pA1 MET 238 HG2 -0.21 0.05 -0.11 -0.04 2.63 2.32 2b1pA1 MET 238 HG3 -0.16 -0.06 -0.23 -0.04 2.56 2.07 2b1pA1 MET 238 HE3 -0.29 0.03 -0.07 -0.04 2.10 1.73 2b1pA1 GLY 239 H 0.07 0.02 -0.05 -0.55 8.43 7.93 2b1pA1 GLY 239 HA2 -0.05 -0.02 0.41 -0.51 4.01 3.85 2b1pA1 GLY 239 HA3 -0.07 0.25 0.90 -0.51 4.01 4.58 2b1pA1 TYR 240 H -0.45 0.33 0.21 -0.55 8.29 7.82 2b1pA1 TYR 240 HA -0.00 0.12 0.82 -0.75 4.56 4.74 2b1pA1 TYR 240 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 2b1pA1 TYR 240 HB3 -0.01 -0.01 -0.32 -0.04 2.98 2.59 2b1pA1 TYR 240 HD2 -0.01 -0.01 -0.23 -0.04 7.15 6.85 2b1pA1 TYR 240 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 2b1pA1 LYS 241 H 0.13 0.08 0.14 -0.55 8.42 8.22 2b1pA1 LYS 241 HA 0.01 0.29 0.54 -0.75 4.32 4.41 2b1pA1 LYS 241 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 2b1pA1 LYS 241 HB3 -0.01 0.11 0.01 -0.04 1.79 1.87 2b1pA1 LYS 241 HG2 0.06 -0.09 -0.00 -0.04 1.46 1.39 2b1pA1 LYS 241 HG3 0.03 -0.12 0.09 -0.04 1.46 1.42 2b1pA1 LYS 241 HD2 0.02 0.04 0.01 -0.04 1.69 1.73 2b1pA1 LYS 241 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 2b1pA1 LYS 241 HE2 0.06 -0.01 -0.15 -0.04 2.99 2.86 2b1pA1 LYS 241 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 2b1pA1 GLU 242 H -0.03 0.24 0.17 -0.55 8.60 8.42 2b1pA1 GLU 242 HA -0.27 0.12 0.37 -0.75 4.29 3.76 2b1pA1 GLU 242 HB2 -0.08 -0.02 0.17 -0.04 2.09 2.12 2b1pA1 GLU 242 HB3 -0.28 -0.01 0.01 -0.04 1.99 1.67 2b1pA1 GLU 242 HG2 -0.26 0.07 0.05 -0.04 2.34 2.16 2b1pA1 GLU 242 HG3 -0.64 0.04 0.06 -0.04 2.34 1.75 2b1pA1 ASN 243 H 0.05 0.13 -0.17 -0.55 8.53 8.00 2b1pA1 ASN 243 HA 0.14 0.03 0.60 -0.75 4.76 4.77 2b1pA1 ASN 243 HB2 0.12 0.28 0.17 -0.04 2.88 3.41 2b1pA1 ASN 243 HB3 0.09 -0.12 0.12 -0.04 2.79 2.84 2b1pA1 ASN 243 HD21 0.10 0.47 0.14 -0.04 7.03 7.70 2b1pA1 ASN 243 HD22 0.10 0.26 -0.20 -0.04 7.74 7.86 2b1pA1 VAL 244 H 0.11 0.41 -0.42 -0.55 8.24 7.79 2b1pA1 VAL 244 HA 0.13 0.08 0.60 -0.75 4.13 4.18 2b1pA1 VAL 244 HB 0.12 0.05 0.15 -0.04 2.12 2.40 2b1pA1 VAL 244 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 2b1pA1 VAL 244 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 2b1pA1 ASP 245 H 0.16 0.39 -0.11 -0.55 8.40 8.29 2b1pA1 ASP 245 HA 0.14 0.04 0.54 -0.75 4.63 4.59 2b1pA1 ASP 245 HB2 0.24 0.17 0.12 -0.04 2.71 3.20 2b1pA1 ASP 245 HB3 0.08 0.03 0.07 -0.04 2.70 2.84 2b1pA1 ILE 246 H 0.16 0.17 -0.24 -0.55 8.25 7.79 2b1pA1 ILE 246 HA 0.09 0.01 0.56 -0.75 4.18 4.08 2b1pA1 ILE 246 HB 0.16 0.25 0.17 -0.04 1.89 2.43 2b1pA1 ILE 246 HG12 0.13 -0.17 0.03 -0.04 1.49 1.45 2b1pA1 ILE 246 HG13 0.10 0.25 -0.09 -0.04 1.21 1.43 2b1pA1 ILE 246 HG23 0.08 0.05 -0.14 -0.04 0.93 0.88 2b1pA1 ILE 246 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.77 2b1pA1 TRP 247 H 0.34 0.29 -0.15 -0.55 7.97 7.91 2b1pA1 TRP 247 HA 0.09 0.21 0.43 -0.75 4.62 4.60 2b1pA1 TRP 247 HB2 0.08 0.04 0.20 -0.04 3.23 3.50 2b1pA1 TRP 247 HB3 0.08 0.09 0.19 -0.04 3.23 3.55 2b1pA1 TRP 247 HD1 0.13 0.17 -0.53 -0.04 7.22 6.95 2b1pA1 TRP 247 HE1 0.12 0.10 -0.27 -0.04 10.20 10.11 2b1pA1 TRP 247 HE3 0.06 0.16 0.05 -0.04 7.59 7.82 2b1pA1 TRP 247 HZ2 -0.56 0.02 -0.08 -0.04 7.44 6.78 2b1pA1 TRP 247 HZ3 0.01 -0.07 -0.68 -0.04 7.13 6.36 2b1pA1 TRP 247 HH2 -0.21 0.03 -0.14 -0.04 7.19 6.83 2b1pA1 SER 248 H 0.32 0.15 -0.24 -0.55 8.46 8.15 2b1pA1 SER 248 HA 0.28 0.12 0.28 -0.75 4.49 4.41 2b1pA1 SER 248 HB2 0.09 -0.05 0.03 -0.04 3.95 3.99 2b1pA1 SER 248 HB3 0.18 0.11 0.03 -0.04 3.93 4.20 2b1pA1 VAL 249 H 0.06 0.43 -0.10 -0.55 8.24 8.07 2b1pA1 VAL 249 HA -0.02 -0.03 0.51 -0.75 4.13 3.83 2b1pA1 VAL 249 HB 0.01 0.12 0.14 -0.04 2.12 2.35 2b1pA1 VAL 249 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 2b1pA1 VAL 249 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 2b1pA1 GLY 250 H -0.05 0.81 -0.23 -0.55 8.43 8.41 2b1pA1 GLY 250 HA2 -0.11 -0.05 0.39 -0.51 4.01 3.72 2b1pA1 GLY 250 HA3 -0.18 0.11 0.24 -0.51 4.01 3.67 2b1pA1 CYS 251 H -0.14 0.45 -0.13 -0.55 8.50 8.14 2b1pA1 CYS 251 HA -0.08 0.04 0.46 -0.75 4.58 4.24 2b1pA1 CYS 251 HB2 0.23 0.13 0.14 -0.04 2.97 3.44 2b1pA1 CYS 251 HB3 0.19 -0.11 -0.05 -0.04 2.97 2.95 2b1pA1 ILE 252 H 0.05 0.53 -0.17 -0.55 8.25 8.11 2b1pA1 ILE 252 HA 0.08 0.01 0.58 -0.75 4.18 4.09 2b1pA1 ILE 252 HB -0.03 0.14 0.16 -0.04 1.89 2.12 2b1pA1 ILE 252 HG12 -0.22 -0.10 -0.02 -0.04 1.49 1.11 2b1pA1 ILE 252 HG13 -0.00 0.14 0.00 -0.04 1.21 1.31 2b1pA1 ILE 252 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.67 2b1pA1 ILE 252 HD13 -0.16 -0.04 -0.22 -0.04 0.88 0.42 2b1pA1 MET 253 H -0.04 0.67 -0.00 -0.55 8.47 8.54 2b1pA1 MET 253 HA -0.06 -0.00 0.41 -0.75 4.52 4.12 2b1pA1 MET 253 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.12 2b1pA1 MET 253 HB3 -0.11 0.13 0.19 -0.04 2.03 2.19 2b1pA1 MET 253 HG2 -0.22 0.04 -0.28 -0.04 2.63 2.13 2b1pA1 MET 253 HG3 -0.10 -0.05 -0.07 -0.04 2.56 2.30 2b1pA1 MET 253 HE3 -0.33 -0.00 0.00 -0.04 2.10 1.73 2b1pA1 GLY 254 H -0.11 0.63 -0.06 -0.55 8.43 8.34 2b1pA1 GLY 254 HA2 -0.33 0.02 0.48 -0.51 4.01 3.67 2b1pA1 GLY 254 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 2b1pA1 GLU 255 H -0.03 0.30 -0.49 -0.55 8.60 7.83 2b1pA1 GLU 255 HA -0.05 0.13 0.52 -0.75 4.29 4.14 2b1pA1 GLU 255 HB2 0.04 0.03 0.16 -0.04 2.09 2.27 2b1pA1 GLU 255 HB3 0.04 0.08 0.17 -0.04 1.99 2.23 2b1pA1 GLU 255 HG2 0.01 0.03 -0.26 -0.04 2.34 2.08 2b1pA1 GLU 255 HG3 -0.00 0.04 -0.46 -0.04 2.34 1.88 2b1pA1 MET 256 H -0.09 0.57 -0.01 -0.55 8.47 8.40 2b1pA1 MET 256 HA -0.20 0.10 0.56 -0.75 4.52 4.23 2b1pA1 MET 256 HB2 -0.09 0.15 0.17 -0.04 2.15 2.34 2b1pA1 MET 256 HB3 -0.09 -0.05 -0.00 -0.04 2.03 1.85 2b1pA1 MET 256 HG2 -0.04 -0.01 0.00 -0.04 2.63 2.54 2b1pA1 MET 256 HG3 -0.05 0.01 0.00 -0.04 2.56 2.48 2b1pA1 MET 256 HE3 -0.03 -0.02 -0.12 -0.04 2.10 1.88 2b1pA1 VAL 257 H -0.19 0.25 -0.41 -0.55 8.24 7.34 2b1pA1 VAL 257 HA -0.31 0.09 0.62 -0.75 4.13 3.79 2b1pA1 VAL 257 HB -0.18 0.09 0.16 -0.04 2.12 2.14 2b1pA1 VAL 257 HG13 -0.46 -0.00 -0.14 -0.04 0.97 0.33 2b1pA1 VAL 257 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.70 2b1pA1 ARG 258 H -0.09 0.60 0.14 -0.55 8.46 8.56 2b1pA1 ARG 258 HA -0.03 0.07 0.46 -0.75 4.34 4.08 2b1pA1 ARG 258 HB2 -0.01 0.16 0.18 -0.04 1.90 2.19 2b1pA1 ARG 258 HB3 -0.05 -0.12 -0.06 -0.04 1.80 1.53 2b1pA1 ARG 258 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.65 2b1pA1 ARG 258 HG3 0.14 0.01 0.06 -0.04 1.67 1.83 2b1pA1 ARG 258 HD2 -0.14 0.01 -0.06 -0.04 3.22 2.98 2b1pA1 ARG 258 HD3 -0.14 -0.07 -0.00 -0.04 3.22 2.97 2b1pA1 HIS 259 H -0.33 0.43 -0.30 -0.55 8.41 7.67 2b1pA1 HIS 259 HA -0.02 0.11 0.24 -0.75 4.63 4.20 2b1pA1 HIS 259 HB2 -0.04 0.13 0.10 -0.04 3.26 3.41 2b1pA1 HIS 259 HB3 -0.03 -0.13 0.19 -0.04 3.20 3.19 2b1pA1 HIS 259 HD2 -0.02 -0.04 0.06 -0.04 6.97 6.92 2b1pA1 HIS 259 HE1 -0.06 -0.16 0.05 -0.04 7.75 7.54 2b1pA1 LYS 260 H -0.04 0.18 -0.30 -0.55 8.42 7.71 2b1pA1 LYS 260 HA -0.02 0.05 0.52 -0.75 4.32 4.11 2b1pA1 LYS 260 HB2 -0.08 0.02 -0.11 -0.04 1.87 1.66 2b1pA1 LYS 260 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 2b1pA1 LYS 260 HG2 -0.01 0.17 -0.23 -0.04 1.46 1.35 2b1pA1 LYS 260 HG3 -0.02 0.19 -0.33 -0.04 1.46 1.27 2b1pA1 LYS 260 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.53 2b1pA1 LYS 260 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.52 2b1pA1 LYS 260 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2b1pA1 LYS 260 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.93 2b1pA1 ILE 261 H -0.08 0.09 0.03 -0.55 8.25 7.74 2b1pA1 ILE 261 HA -0.10 0.03 0.50 -0.75 4.18 3.85 2b1pA1 ILE 261 HB -0.26 0.03 0.06 -0.04 1.89 1.68 2b1pA1 ILE 261 HG12 0.05 -0.02 -0.03 -0.04 1.49 1.45 2b1pA1 ILE 261 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.17 2b1pA1 ILE 261 HG23 -0.51 -0.04 -0.21 -0.04 0.93 0.14 2b1pA1 ILE 261 HD13 -0.09 -0.00 -0.03 -0.04 0.88 0.72 2b1pA1 LEU 262 H -0.26 0.11 0.13 -0.55 8.37 7.80 2b1pA1 LEU 262 HA -0.42 0.16 0.37 -0.75 4.35 3.71 2b1pA1 LEU 262 HB2 -0.93 -0.06 0.08 -0.04 1.64 0.69 2b1pA1 LEU 262 HB3 -1.39 0.03 -0.01 -0.04 1.64 0.23 2b1pA1 LEU 262 HG -0.20 0.05 0.08 -0.04 1.64 1.53 2b1pA1 LEU 262 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 2b1pA1 LEU 262 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.61 2b1pA1 PHE 263 H -0.25 0.01 -0.22 -0.55 8.34 7.32 2b1pA1 PHE 263 HA -0.06 0.25 0.80 -0.75 4.62 4.86 2b1pA1 PHE 263 HB2 0.10 0.09 0.18 -0.04 3.15 3.48 2b1pA1 PHE 263 HB3 0.09 -0.00 0.11 -0.04 3.06 3.21 2b1pA1 PHE 263 HD2 0.07 0.06 -0.19 -0.04 7.28 7.19 2b1pA1 PHE 263 HE2 -0.16 0.03 -0.08 -0.04 7.38 7.14 2b1pA1 PHE 263 HZ -0.07 0.03 -0.07 -0.04 7.32 7.17 2b1pA1 PRO 264 HA -0.84 0.03 0.24 -0.51 4.44 3.37 2b1pA1 PRO 264 HB2 -0.28 -0.01 0.13 -0.04 2.28 2.09 2b1pA1 PRO 264 HB3 -0.43 -0.03 -0.01 -0.04 2.02 1.51 2b1pA1 PRO 264 HG2 -0.10 -0.02 -0.04 -0.04 2.03 1.83 2b1pA1 PRO 264 HG3 -0.16 0.11 -0.03 -0.04 2.03 1.91 2b1pA1 PRO 264 HD2 -0.06 0.16 -0.09 -0.04 3.68 3.64 2b1pA1 PRO 264 HD3 -0.20 0.30 -0.65 -0.04 3.65 3.07 2b1pA1 GLY 265 H 0.20 0.47 0.08 -0.55 8.43 8.63 2b1pA1 GLY 265 HA2 0.10 0.07 0.36 -0.51 4.01 4.02 2b1pA1 GLY 265 HA3 0.18 -0.04 0.15 -0.51 4.01 3.79 2b1pA1 ARG 266 H 0.10 0.12 0.17 -0.55 8.46 8.30 2b1pA1 ARG 266 HA 0.12 0.15 0.54 -0.75 4.34 4.41 2b1pA1 ARG 266 HB2 0.05 0.00 0.06 -0.04 1.90 1.97 2b1pA1 ARG 266 HB3 0.06 0.06 0.11 -0.04 1.80 2.00 2b1pA1 ARG 266 HG2 0.06 0.06 0.12 -0.04 1.67 1.87 2b1pA1 ARG 266 HG3 0.06 -0.13 0.08 -0.04 1.67 1.64 2b1pA1 ARG 266 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2b1pA1 ARG 266 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2b1pA1 ASP 267 H 0.10 0.06 -0.09 -0.55 8.40 7.93 2b1pA1 ASP 267 HA -0.03 0.24 0.47 -0.75 4.63 4.56 2b1pA1 ASP 267 HB2 0.01 -0.06 0.15 -0.04 2.71 2.76 2b1pA1 ASP 267 HB3 -0.00 0.20 -0.01 -0.04 2.70 2.85 2b1pA1 TYR 268 H 0.02 0.23 0.13 -0.55 8.29 8.12 2b1pA1 TYR 268 HA 0.08 0.12 0.36 -0.75 4.56 4.37 2b1pA1 TYR 268 HB2 -0.01 -0.03 0.15 -0.04 3.06 3.13 2b1pA1 TYR 268 HB3 0.01 0.11 0.01 -0.04 2.98 3.06 2b1pA1 TYR 268 HD2 0.01 -0.02 0.01 -0.04 7.15 7.12 2b1pA1 TYR 268 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 2b1pA1 ILE 269 H 0.14 0.08 -0.13 -0.55 8.25 7.79 2b1pA1 ILE 269 HA 0.24 0.15 0.44 -0.75 4.18 4.27 2b1pA1 ILE 269 HB 0.09 -0.09 0.06 -0.04 1.89 1.91 2b1pA1 ILE 269 HG12 0.01 0.05 -0.00 -0.04 1.49 1.51 2b1pA1 ILE 269 HG13 -0.06 0.06 0.02 -0.04 1.21 1.20 2b1pA1 ILE 269 HG23 0.19 0.03 -0.21 -0.04 0.93 0.89 2b1pA1 ILE 269 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.76 2b1pA1 ASP 270 H 0.14 0.03 -0.23 -0.55 8.40 7.80 2b1pA1 ASP 270 HA 0.12 0.13 0.40 -0.75 4.63 4.53 2b1pA1 ASP 270 HB2 0.09 -0.00 0.10 -0.04 2.71 2.86 2b1pA1 ASP 270 HB3 0.12 -0.11 0.13 -0.04 2.70 2.81 2b1pA1 GLN 271 H 0.21 0.46 -0.11 -0.55 8.47 8.48 2b1pA1 GLN 271 HA 0.18 0.03 0.40 -0.75 4.36 4.22 2b1pA1 GLN 271 HB2 0.27 0.03 0.05 -0.04 2.15 2.46 2b1pA1 GLN 271 HB3 0.27 0.06 0.07 -0.04 2.02 2.38 2b1pA1 GLN 271 HG2 0.21 0.02 -0.09 -0.04 2.40 2.50 2b1pA1 GLN 271 HG3 0.29 0.14 0.12 -0.04 2.39 2.90 2b1pA1 GLN 271 HE21 0.26 0.48 0.16 -0.04 6.97 7.83 2b1pA1 GLN 271 HE22 0.28 0.07 -0.02 -0.04 7.69 7.97 2b1pA1 TRP 272 H 0.35 0.60 -0.07 -0.55 7.97 8.31 2b1pA1 TRP 272 HA -0.05 0.02 0.48 -0.75 4.62 4.32 2b1pA1 TRP 272 HB2 0.03 0.02 0.11 -0.04 3.23 3.36 2b1pA1 TRP 272 HB3 0.12 0.08 0.12 -0.04 3.23 3.50 2b1pA1 TRP 272 HD1 0.08 0.02 -0.10 -0.04 7.22 7.18 2b1pA1 TRP 272 HE1 -0.00 0.09 -0.01 -0.04 10.20 10.23 2b1pA1 TRP 272 HE3 -0.14 -0.01 0.03 -0.04 7.59 7.43 2b1pA1 TRP 272 HZ2 0.05 0.04 -0.02 -0.04 7.44 7.47 2b1pA1 TRP 272 HZ3 -0.26 -0.05 0.02 -0.04 7.13 6.81 2b1pA1 TRP 272 HH2 -0.21 -0.03 -0.03 -0.04 7.19 6.88 2b1pA1 ASN 273 H 0.19 0.42 -0.30 -0.55 8.53 8.30 2b1pA1 ASN 273 HA -0.09 0.03 0.34 -0.75 4.76 4.29 2b1pA1 ASN 273 HB2 0.08 0.11 0.18 -0.04 2.88 3.21 2b1pA1 ASN 273 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.72 2b1pA1 ASN 273 HD21 0.15 -0.05 -0.05 -0.04 7.03 7.04 2b1pA1 ASN 273 HD22 0.10 -0.06 -0.02 -0.04 7.74 7.73 2b1pA1 LYS 274 H 0.02 0.38 -0.24 -0.55 8.42 8.03 2b1pA1 LYS 274 HA -0.07 0.02 0.41 -0.75 4.32 3.92 2b1pA1 LYS 274 HB2 0.19 0.03 0.07 -0.04 1.87 2.11 2b1pA1 LYS 274 HB3 0.09 0.07 0.08 -0.04 1.79 1.99 2b1pA1 LYS 274 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 2b1pA1 LYS 274 HG3 0.08 0.01 -0.10 -0.04 1.46 1.41 2b1pA1 LYS 274 HD2 0.00 0.05 -0.12 -0.04 1.69 1.57 2b1pA1 LYS 274 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 2b1pA1 LYS 274 HE2 0.05 -0.12 -0.39 -0.04 2.99 2.48 2b1pA1 LYS 274 HE3 -0.01 0.10 -0.26 -0.04 2.99 2.77 2b1pA1 VAL 275 H -0.19 0.44 -0.16 -0.55 8.24 7.79 2b1pA1 VAL 275 HA -0.39 0.04 0.44 -0.75 4.13 3.47 2b1pA1 VAL 275 HB -0.69 0.11 0.22 -0.04 2.12 1.72 2b1pA1 VAL 275 HG13 -0.46 -0.01 -0.13 -0.04 0.97 0.33 2b1pA1 VAL 275 HG23 -0.57 0.04 0.00 -0.04 0.95 0.37 2b1pA1 ILE 276 H -0.69 0.56 -0.06 -0.55 8.25 7.51 2b1pA1 ILE 276 HA -0.41 0.15 0.21 -0.75 4.18 3.38 2b1pA1 ILE 276 HB -0.18 -0.06 -0.15 -0.04 1.89 1.46 2b1pA1 ILE 276 HG12 -0.49 0.17 0.12 -0.04 1.49 1.25 2b1pA1 ILE 276 HG13 -0.28 0.02 -0.05 -0.04 1.21 0.87 2b1pA1 ILE 276 HG23 -1.02 0.03 -0.02 -0.04 0.93 -0.12 2b1pA1 ILE 276 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 2b1pA1 GLU 277 H -0.43 0.58 -0.15 -0.55 8.60 8.05 2b1pA1 GLU 277 HA -1.45 -0.04 0.35 -0.75 4.29 2.39 2b1pA1 GLU 277 HB2 -0.29 0.12 0.12 -0.04 2.09 2.00 2b1pA1 GLU 277 HB3 -0.35 -0.05 -0.06 -0.04 1.99 1.49 2b1pA1 GLU 277 HG2 -0.58 -0.08 0.02 -0.04 2.34 1.66 2b1pA1 GLU 277 HG3 -0.47 0.10 0.06 -0.04 2.34 1.98 2b1pA1 GLN 278 H -0.21 0.36 -0.44 -0.55 8.47 7.63 2b1pA1 GLN 278 HA -0.18 0.08 0.88 -0.75 4.36 4.38 2b1pA1 GLN 278 HB2 0.03 0.10 0.16 -0.04 2.15 2.40 2b1pA1 GLN 278 HB3 -0.15 -0.05 0.03 -0.04 2.02 1.80 2b1pA1 GLN 278 HG2 -0.16 -0.06 -0.03 -0.04 2.40 2.11 2b1pA1 GLN 278 HG3 -0.10 0.04 -0.02 -0.04 2.39 2.27 2b1pA1 GLN 278 HE21 -0.22 0.40 0.11 -0.04 6.97 7.21 2b1pA1 GLN 278 HE22 0.09 0.05 0.04 -0.04 7.69 7.83 2b1pA1 LEU 279 H -0.14 0.70 0.22 -0.55 8.37 8.60 2b1pA1 LEU 279 HA -0.14 0.14 0.69 -0.75 4.35 4.29 2b1pA1 LEU 279 HB2 -0.09 0.07 0.02 -0.04 1.64 1.60 2b1pA1 LEU 279 HB3 0.01 -0.07 0.09 -0.04 1.64 1.63 2b1pA1 LEU 279 HG 0.08 0.05 0.07 -0.04 1.64 1.79 2b1pA1 LEU 279 HD13 0.23 -0.01 -0.11 -0.04 0.93 1.00 2b1pA1 LEU 279 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2b1pA1 GLY 280 H -0.16 0.39 -0.09 -0.55 8.43 8.02 2b1pA1 GLY 280 HA2 -0.00 -0.10 0.04 -0.51 4.01 3.44 2b1pA1 GLY 280 HA3 -0.02 0.27 0.44 -0.51 4.01 4.19 2b1pA1 THR 281 H 0.04 0.47 0.21 -0.55 8.28 8.44 2b1pA1 THR 281 HA -0.01 0.04 0.49 -0.75 4.39 4.16 2b1pA1 THR 281 HB 0.04 0.00 0.17 -0.04 4.32 4.49 2b1pA1 THR 281 HG23 0.09 0.06 -0.05 -0.04 1.22 1.28 2b1pA1 PRO 282 HA -0.01 0.08 0.50 -0.51 4.44 4.51 2b1pA1 PRO 282 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.19 2b1pA1 PRO 282 HB3 -0.32 -0.04 0.07 -0.04 2.02 1.69 2b1pA1 PRO 282 HG2 0.38 0.03 -0.04 -0.04 2.03 2.36 2b1pA1 PRO 282 HG3 0.29 0.01 -0.01 -0.04 2.03 2.28 2b1pA1 PRO 282 HD2 0.20 0.09 0.19 -0.04 3.68 4.12 2b1pA1 PRO 282 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2b1pA1 CYS 283 H 0.07 0.03 0.14 -0.55 8.50 8.19 2b1pA1 CYS 283 HA 0.08 0.22 0.42 -0.75 4.58 4.54 2b1pA1 CYS 283 HB2 0.11 -0.16 0.08 -0.04 2.97 2.96 2b1pA1 CYS 283 HB3 0.08 -0.03 0.13 -0.04 2.97 3.10 2b1pA1 PRO 284 HA 0.07 0.12 0.50 -0.51 4.44 4.63 2b1pA1 PRO 284 HB2 0.04 -0.02 0.03 -0.04 2.28 2.30 2b1pA1 PRO 284 HB3 0.04 0.07 0.06 -0.04 2.02 2.14 2b1pA1 PRO 284 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 2b1pA1 PRO 284 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 2b1pA1 PRO 284 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2b1pA1 PRO 284 HD3 0.06 0.25 0.20 -0.04 3.65 4.11 2b1pA1 GLU 285 H 0.07 0.13 -0.15 -0.55 8.60 8.11 2b1pA1 GLU 285 HA 0.04 0.09 0.39 -0.75 4.29 4.06 2b1pA1 PHE 286 H 0.23 0.16 -0.41 -0.55 8.34 7.76 2b1pA1 PHE 286 HA 0.02 0.04 0.45 -0.75 4.62 4.38 2b1pA1 PHE 286 HB2 0.06 -0.13 0.04 -0.04 3.15 3.07 2b1pA1 PHE 286 HB3 0.06 0.27 0.02 -0.04 3.06 3.37 2b1pA1 PHE 286 HD2 0.07 -0.01 -0.12 -0.04 7.28 7.17 2b1pA1 PHE 286 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.27 2b1pA1 PHE 286 HZ -0.10 -0.03 -0.14 -0.04 7.32 7.00 2b1pA1 MET 287 H 0.14 0.31 -0.15 -0.55 8.47 8.22 2b1pA1 MET 287 HA -0.10 0.02 0.18 -0.75 4.52 3.87 2b1pA1 MET 287 HB2 0.04 0.08 0.10 -0.04 2.15 2.32 2b1pA1 MET 287 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 2b1pA1 MET 287 HG2 0.19 0.19 -0.13 -0.04 2.63 2.84 2b1pA1 MET 287 HG3 0.10 -0.02 -0.09 -0.04 2.56 2.51 2b1pA1 MET 287 HE3 0.16 0.08 -0.12 -0.04 2.10 2.18 2b1pA1 LYS 288 H -0.04 0.37 -0.35 -0.55 8.42 7.84 2b1pA1 LYS 288 HA -0.06 0.15 0.58 -0.75 4.32 4.23 2b1pA1 LYS 288 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 2b1pA1 LYS 288 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 2b1pA1 LYS 288 HG2 -0.02 0.17 0.02 -0.04 1.46 1.59 2b1pA1 LYS 288 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.26 2b1pA1 LYS 288 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2b1pA1 LYS 288 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 2b1pA1 LYS 288 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2b1pA1 LYS 288 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2b1pA1 LYS 289 H -0.20 0.40 -0.38 -0.55 8.42 7.69 2b1pA1 LYS 289 HA -0.11 0.09 0.72 -0.75 4.32 4.27 2b1pA1 LYS 289 HB2 -0.32 0.15 0.07 -0.04 1.87 1.72 2b1pA1 LYS 289 HB3 -0.15 -0.04 0.12 -0.04 1.79 1.68 2b1pA1 LYS 289 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.31 2b1pA1 LYS 289 HG3 -0.08 0.22 0.06 -0.04 1.46 1.63 2b1pA1 LYS 289 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.60 2b1pA1 LYS 289 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.56 2b1pA1 LYS 289 HE2 0.04 0.20 -0.07 -0.04 2.99 3.12 2b1pA1 LYS 289 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 2b1pA1 LEU 290 H -0.20 0.30 -0.36 -0.55 8.37 7.56 2b1pA1 LEU 290 HA -0.19 0.10 0.66 -0.75 4.35 4.16 2b1pA1 LEU 290 HB2 -0.15 0.14 0.07 -0.04 1.64 1.66 2b1pA1 LEU 290 HB3 -0.16 -0.08 -0.09 -0.04 1.64 1.27 2b1pA1 LEU 290 HG -0.49 0.04 -0.07 -0.04 1.64 1.08 2b1pA1 LEU 290 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 2b1pA1 LEU 290 HD23 -0.34 -0.01 -0.12 -0.04 0.89 0.39 2b1pA1 GLN 291 H -0.10 0.18 0.14 -0.55 8.47 8.14 2b1pA1 GLN 291 HA -0.06 0.15 0.45 -0.75 4.36 4.15 2b1pA1 GLN 291 HB2 -0.07 0.03 0.19 -0.04 2.15 2.26 2b1pA1 GLN 291 HB3 -0.05 -0.12 0.08 -0.04 2.02 1.89 2b1pA1 GLN 291 HG2 -0.06 0.09 0.08 -0.04 2.40 2.47 2b1pA1 GLN 291 HG3 -0.05 0.04 0.10 -0.04 2.39 2.44 2b1pA1 GLN 291 HE21 -0.03 -0.04 0.05 -0.04 6.97 6.91 2b1pA1 GLN 291 HE22 -0.04 0.08 0.02 -0.04 7.69 7.70 2b1pA1 PRO 292 HA -0.03 0.15 0.20 -0.51 4.44 4.25 2b1pA1 PRO 292 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 2b1pA1 PRO 292 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2b1pA1 PRO 292 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.06 2b1pA1 PRO 292 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2b1pA1 PRO 292 HD2 -0.04 0.07 0.22 -0.04 3.68 3.90 2b1pA1 PRO 292 HD3 -0.04 0.22 0.24 -0.04 3.65 4.03 2b1pA1 THR 293 H -0.03 0.10 -0.19 -0.55 8.28 7.62 2b1pA1 THR 293 HA -0.00 0.12 0.52 -0.75 4.39 4.28 2b1pA1 THR 293 HB -0.01 0.01 0.07 -0.04 4.32 4.34 2b1pA1 THR 293 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 2b1pA1 VAL 294 H -0.04 0.13 -0.04 -0.55 8.24 7.74 2b1pA1 VAL 294 HA -0.01 0.05 0.58 -0.75 4.13 4.00 2b1pA1 VAL 294 HB -0.09 0.08 0.11 -0.04 2.12 2.18 2b1pA1 VAL 294 HG13 -0.15 0.05 -0.07 -0.04 0.97 0.76 2b1pA1 VAL 294 HG23 -0.08 0.01 0.05 -0.04 0.95 0.90 2b1pA1 ARG 295 H -0.05 0.66 -0.23 -0.55 8.46 8.29 2b1pA1 ARG 295 HA -0.05 0.03 0.40 -0.75 4.34 3.96 2b1pA1 ARG 295 HB2 -0.07 0.17 -0.18 -0.04 1.90 1.79 2b1pA1 ARG 295 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.76 2b1pA1 ARG 295 HG2 -0.02 -0.08 -0.21 -0.04 1.67 1.32 2b1pA1 ARG 295 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 2b1pA1 ARG 295 HD2 -0.06 0.20 0.02 -0.04 3.22 3.34 2b1pA1 ARG 295 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.02 2b1pA1 ASN 296 H 0.00 0.46 -0.23 -0.55 8.53 8.22 2b1pA1 ASN 296 HA 0.01 0.01 0.35 -0.75 4.76 4.38 2b1pA1 ASN 296 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 2b1pA1 ASN 296 HB3 0.04 0.15 0.17 -0.04 2.79 3.11 2b1pA1 ASN 296 HD21 0.05 -0.04 -0.10 -0.04 7.03 6.89 2b1pA1 ASN 296 HD22 0.07 0.04 -0.19 -0.04 7.74 7.63 2b1pA1 TYR 297 H 0.13 0.36 -0.27 -0.55 8.29 7.95 2b1pA1 TYR 297 HA 0.01 0.00 0.34 -0.75 4.56 4.16 2b1pA1 TYR 297 HB2 -0.02 -0.03 0.12 -0.04 3.06 3.08 2b1pA1 TYR 297 HB3 -0.06 0.12 0.18 -0.04 2.98 3.18 2b1pA1 TYR 297 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.02 2b1pA1 TYR 297 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 2b1pA1 VAL 298 H 0.02 0.57 -0.12 -0.55 8.24 8.16 2b1pA1 VAL 298 HA -0.12 0.00 0.30 -0.75 4.13 3.55 2b1pA1 VAL 298 HB -0.01 0.07 0.12 -0.04 2.12 2.26 2b1pA1 VAL 298 HG13 0.30 -0.01 -0.10 -0.04 0.97 1.11 2b1pA1 VAL 298 HG23 -0.28 0.02 -0.00 -0.04 0.95 0.65 2b1pA1 GLU 299 H -0.00 0.71 -0.07 -0.55 8.60 8.69 2b1pA1 GLU 299 HA 0.04 0.02 0.38 -0.75 4.29 3.97 2b1pA1 GLU 299 HB2 0.01 0.06 0.02 -0.04 2.09 2.13 2b1pA1 GLU 299 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 2b1pA1 GLU 299 HG2 0.03 -0.08 0.01 -0.04 2.34 2.26 2b1pA1 GLU 299 HG3 0.01 0.23 -0.05 -0.04 2.34 2.49 2b1pA1 ASN 300 H -0.06 0.30 -0.56 -0.55 8.53 7.66 2b1pA1 ASN 300 HA -0.02 0.09 0.67 -0.75 4.76 4.75 2b1pA1 ASN 300 HB2 -0.03 0.17 0.09 -0.04 2.88 3.06 2b1pA1 ASN 300 HB3 -0.01 -0.12 0.10 -0.04 2.79 2.72 2b1pA1 ASN 300 HD21 0.01 -0.15 -0.02 -0.04 7.03 6.82 2b1pA1 ASN 300 HD22 0.01 0.74 0.12 -0.04 7.74 8.57 2b1pA1 ARG 301 H -0.09 0.29 -0.23 -0.55 8.46 7.87 2b1pA1 ARG 301 HA -0.08 -0.01 0.56 -0.75 4.34 4.05 2b1pA1 ARG 301 HB2 0.06 0.07 -0.01 -0.04 1.90 1.98 2b1pA1 ARG 301 HB3 0.04 0.00 0.04 -0.04 1.80 1.85 2b1pA1 ARG 301 HG2 -0.22 0.12 0.14 -0.04 1.67 1.67 2b1pA1 ARG 301 HG3 0.18 -0.10 0.00 -0.04 1.67 1.70 2b1pA1 ARG 301 HD2 -0.45 0.03 -0.03 -0.04 3.22 2.74 2b1pA1 ARG 301 HD3 -1.33 -0.11 -0.06 -0.04 3.22 1.69 2b1pA1 PRO 302 HA -0.08 -0.01 0.53 -0.51 4.44 4.37 2b1pA1 PRO 302 HB2 -0.07 0.02 0.01 -0.04 2.28 2.19 2b1pA1 PRO 302 HB3 -0.13 -0.00 0.08 -0.04 2.02 1.93 2b1pA1 PRO 302 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 2b1pA1 PRO 302 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2b1pA1 PRO 302 HD2 0.04 0.05 0.20 -0.04 3.68 3.94 2b1pA1 PRO 302 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 2b1pA1 LYS 303 H -0.14 0.03 0.16 -0.55 8.42 7.93 2b1pA1 LYS 303 HA -0.04 0.17 0.51 -0.75 4.32 4.21 2b1pA1 LYS 303 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.71 2b1pA1 LYS 303 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 2b1pA1 LYS 303 HG2 -0.02 0.22 -0.04 -0.04 1.46 1.57 2b1pA1 LYS 303 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 2b1pA1 LYS 303 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.56 2b1pA1 LYS 303 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 2b1pA1 LYS 303 HE2 0.02 -0.09 0.01 -0.04 2.99 2.89 2b1pA1 LYS 303 HE3 0.03 0.10 0.00 -0.04 2.99 3.08 2b1pA1 TYR 304 H 0.05 0.23 0.18 -0.55 8.29 8.19 2b1pA1 TYR 304 HA -0.04 0.09 0.74 -0.75 4.56 4.60 2b1pA1 TYR 304 HB2 -0.09 -0.01 -0.06 -0.04 3.06 2.86 2b1pA1 TYR 304 HB3 -0.07 -0.00 -0.05 -0.04 2.98 2.81 2b1pA1 TYR 304 HD2 -0.07 -0.02 -0.12 -0.04 7.15 6.90 2b1pA1 TYR 304 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.68 2b1pA1 ALA 305 H 0.07 0.15 0.13 -0.55 8.40 8.20 2b1pA1 ALA 305 HA 0.02 0.09 0.64 -0.75 4.34 4.34 2b1pA1 ALA 305 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2b1pA1 GLY 306 H 0.07 -0.07 -0.18 -0.55 8.43 7.71 2b1pA1 GLY 306 HA2 -0.07 0.06 -0.09 -0.51 4.01 3.41 2b1pA1 GLY 306 HA3 -0.04 0.31 0.07 -0.51 4.01 3.83 2b1pA1 LEU 307 H -0.14 0.72 0.17 -0.55 8.37 8.58 2b1pA1 LEU 307 HA -0.07 0.04 0.87 -0.75 4.35 4.43 2b1pA1 LEU 307 HB2 -0.20 0.12 0.10 -0.04 1.64 1.62 2b1pA1 LEU 307 HB3 -0.13 -0.10 0.03 -0.04 1.64 1.40 2b1pA1 LEU 307 HG -0.11 0.06 0.05 -0.04 1.64 1.59 2b1pA1 LEU 307 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.73 2b1pA1 LEU 307 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2b1pA1 THR 308 H -0.05 0.04 0.15 -0.55 8.28 7.87 2b1pA1 THR 308 HA -0.01 0.18 0.51 -0.75 4.39 4.32 2b1pA1 THR 308 HB 0.06 -0.01 0.14 -0.04 4.32 4.47 2b1pA1 THR 308 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 2b1pA1 PHE 309 H 0.26 0.15 0.18 -0.55 8.34 8.38 2b1pA1 PHE 309 HA 0.09 0.13 0.38 -0.75 4.62 4.47 2b1pA1 PHE 309 HB2 0.06 -0.02 0.14 -0.04 3.15 3.29 2b1pA1 PHE 309 HB3 0.15 0.03 0.00 -0.04 3.06 3.20 2b1pA1 PHE 309 HD2 0.24 -0.05 0.04 -0.04 7.28 7.47 2b1pA1 PHE 309 HE2 0.14 0.01 -0.01 -0.04 7.38 7.48 2b1pA1 PHE 309 HZ 0.06 0.23 0.06 -0.04 7.32 7.63 2b1pA1 PRO 310 HA 0.15 0.22 0.50 -0.51 4.44 4.80 2b1pA1 PRO 310 HB2 0.05 -0.00 -0.07 -0.04 2.28 2.21 2b1pA1 PRO 310 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 2b1pA1 PRO 310 HG2 0.06 0.03 0.02 -0.04 2.03 2.10 2b1pA1 PRO 310 HG3 0.07 0.07 0.02 -0.04 2.03 2.15 2b1pA1 PRO 310 HD2 0.10 -0.02 -0.02 -0.04 3.68 3.69 2b1pA1 PRO 310 HD3 0.18 0.10 0.10 -0.04 3.65 4.00 2b1pA1 LYS 311 H 0.01 0.11 -0.43 -0.55 8.42 7.55 2b1pA1 LYS 311 HA -0.01 0.07 0.58 -0.75 4.32 4.20 2b1pA1 LYS 311 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 2b1pA1 LYS 311 HB3 -0.06 0.04 -0.02 -0.04 1.79 1.70 2b1pA1 LYS 311 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 2b1pA1 LYS 311 HG3 -0.00 -0.09 -0.07 -0.04 1.46 1.26 2b1pA1 LYS 311 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 2b1pA1 LYS 311 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 2b1pA1 LYS 311 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2b1pA1 LYS 311 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2b1pA1 LEU 312 H -0.16 0.49 -0.05 -0.55 8.37 8.11 2b1pA1 LEU 312 HA -0.36 0.04 0.58 -0.75 4.35 3.86 2b1pA1 LEU 312 HB2 -0.38 -0.02 0.07 -0.04 1.64 1.27 2b1pA1 LEU 312 HB3 -0.95 -0.03 -0.05 -0.04 1.64 0.57 2b1pA1 LEU 312 HG -0.38 0.07 -0.18 -0.04 1.64 1.10 2b1pA1 LEU 312 HD13 -0.90 -0.00 -0.11 -0.04 0.93 -0.13 2b1pA1 LEU 312 HD23 -0.33 0.03 0.02 -0.04 0.89 0.57 2b1pA1 PHE 313 H 0.09 0.51 -0.34 -0.55 8.34 8.04 2b1pA1 PHE 313 HA 0.01 0.17 0.77 -0.75 4.62 4.82 2b1pA1 PHE 313 HB2 0.23 -0.03 0.14 -0.04 3.15 3.45 2b1pA1 PHE 313 HB3 0.17 -0.01 0.04 -0.04 3.06 3.22 2b1pA1 PHE 313 HD2 0.11 0.03 -0.02 -0.04 7.28 7.36 2b1pA1 PHE 313 HE2 0.11 0.02 -0.01 -0.04 7.38 7.46 2b1pA1 PHE 313 HZ -0.05 -0.04 -0.02 -0.04 7.32 7.17 2b1pA1 PRO 314 HA 0.12 0.23 0.45 -0.51 4.44 4.73 2b1pA1 PRO 314 HB2 0.05 -0.12 0.01 -0.04 2.28 2.17 2b1pA1 PRO 314 HB3 0.04 -0.07 0.14 -0.04 2.02 2.10 2b1pA1 PRO 314 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.00 2b1pA1 PRO 314 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 2b1pA1 PRO 314 HD2 -0.00 0.07 0.03 -0.04 3.68 3.74 2b1pA1 PRO 314 HD3 -0.07 0.32 -0.66 -0.04 3.65 3.20 2b1pA1 ASP 315 H 0.11 0.12 0.19 -0.55 8.40 8.28 2b1pA1 ASP 315 HA 0.29 0.13 0.42 -0.75 4.63 4.72 2b1pA1 ASP 315 HB2 0.08 -0.05 0.12 -0.04 2.71 2.82 2b1pA1 ASP 315 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 2b1pA1 SER 316 H 0.09 0.03 -0.24 -0.55 8.46 7.78 2b1pA1 SER 316 HA 0.07 0.04 0.36 -0.75 4.49 4.20 2b1pA1 SER 316 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 2b1pA1 SER 316 HB3 0.04 -0.07 0.07 -0.04 3.93 3.92 2b1pA1 LEU 317 H 0.07 0.37 -0.51 -0.55 8.37 7.75 2b1pA1 LEU 317 HA -0.06 0.06 0.40 -0.75 4.35 3.99 2b1pA1 LEU 317 HB2 -0.36 0.13 -0.09 -0.04 1.64 1.28 2b1pA1 LEU 317 HB3 -0.36 0.10 0.03 -0.04 1.64 1.37 2b1pA1 LEU 317 HG -0.01 -0.12 -0.06 -0.04 1.64 1.42 2b1pA1 LEU 317 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.81 2b1pA1 LEU 317 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 2b1pA1 PHE 318 H 0.20 0.50 -0.37 -0.55 8.34 8.12 2b1pA1 PHE 318 HA 0.06 0.21 0.90 -0.75 4.62 5.03 2b1pA1 PHE 318 HB2 0.07 0.03 0.07 -0.04 3.15 3.27 2b1pA1 PHE 318 HB3 0.12 -0.02 -0.02 -0.04 3.06 3.10 2b1pA1 PHE 318 HD2 0.13 -0.01 -0.03 -0.04 7.28 7.33 2b1pA1 PHE 318 HE2 0.06 0.09 -0.07 -0.04 7.38 7.42 2b1pA1 PHE 318 HZ -0.10 -0.05 -0.07 -0.04 7.32 7.05 2b1pA1 PRO 319 HA 0.10 0.08 0.56 -0.51 4.44 4.66 2b1pA1 PRO 319 HB2 0.13 -0.16 0.03 -0.04 2.28 2.24 2b1pA1 PRO 319 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 2b1pA1 PRO 319 HG2 0.05 -0.09 0.11 -0.04 2.03 2.06 2b1pA1 PRO 319 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 2b1pA1 PRO 319 HD2 0.29 0.03 0.23 -0.04 3.68 4.19 2b1pA1 PRO 319 HD3 0.07 0.36 0.27 -0.04 3.65 4.31 2b1pA1 ALA 320 H 0.08 0.15 0.15 -0.55 8.40 8.24 2b1pA1 ALA 320 HA 0.08 0.17 0.74 -0.75 4.34 4.58 2b1pA1 ALA 320 HB3 0.07 0.05 0.06 -0.04 1.41 1.54 2b1pA1 ASP 321 H 0.08 0.11 -0.10 -0.55 8.40 7.93 2b1pA1 ASP 321 HA 0.04 0.19 0.39 -0.75 4.63 4.50 2b1pA1 ASP 321 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 2b1pA1 ASP 321 HB3 0.05 0.03 0.06 -0.04 2.70 2.79 2b1pA1 SER 322 H 0.07 0.17 -0.11 -0.55 8.46 8.04 2b1pA1 SER 322 HA 0.05 0.25 0.62 -0.75 4.49 4.65 2b1pA1 SER 322 HB2 0.07 -0.07 0.17 -0.04 3.95 4.08 2b1pA1 SER 322 HB3 0.06 0.19 -0.08 -0.04 3.93 4.07 2b1pA1 GLU 323 H 0.05 0.22 0.17 -0.55 8.60 8.49 2b1pA1 GLU 323 HA 0.02 0.16 0.52 -0.75 4.29 4.24 2b1pA1 GLU 323 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 2b1pA1 GLU 323 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 2b1pA1 GLU 323 HG2 0.02 -0.03 0.05 -0.04 2.34 2.35 2b1pA1 GLU 323 HG3 0.01 0.05 0.04 -0.04 2.34 2.41 2b1pA1 HIS 324 H 0.14 0.10 -0.02 -0.55 8.41 8.08 2b1pA1 HIS 324 HA -0.01 0.13 0.48 -0.75 4.63 4.48 2b1pA1 HIS 324 HB2 0.01 0.05 0.11 -0.04 3.26 3.39 2b1pA1 HIS 324 HB3 0.03 -0.07 0.05 -0.04 3.20 3.18 2b1pA1 HIS 324 HD2 0.09 -0.03 -0.19 -0.04 6.97 6.80 2b1pA1 HIS 324 HE1 -0.05 0.07 -0.02 -0.04 7.75 7.71 2b1pA1 ASN 325 H 0.15 0.04 -0.35 -0.55 8.53 7.82 2b1pA1 ASN 325 HA 0.10 0.05 0.42 -0.75 4.76 4.58 2b1pA1 ASN 325 HB2 0.14 -0.12 0.01 -0.04 2.88 2.87 2b1pA1 ASN 325 HB3 0.20 0.38 -0.03 -0.04 2.79 3.30 2b1pA1 ASN 325 HD21 0.14 0.03 -0.01 -0.04 7.03 7.15 2b1pA1 ASN 325 HD22 0.13 -0.12 -0.07 -0.04 7.74 7.64 2b1pA1 LYS 326 H 0.02 0.27 -0.19 -0.55 8.42 7.97 2b1pA1 LYS 326 HA -0.02 0.15 0.56 -0.75 4.32 4.27 2b1pA1 LYS 326 HB2 -0.01 0.00 0.20 -0.04 1.87 2.02 2b1pA1 LYS 326 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 2b1pA1 LYS 326 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2b1pA1 LYS 326 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 2b1pA1 LYS 326 HD2 0.02 -0.10 -0.11 -0.04 1.69 1.45 2b1pA1 LYS 326 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2b1pA1 LYS 326 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 2b1pA1 LYS 326 HE3 0.03 0.15 -0.08 -0.04 2.99 3.05 2b1pA1 LEU 327 H -0.08 0.49 -0.14 -0.55 8.37 8.09 2b1pA1 LEU 327 HA -0.10 0.05 0.49 -0.75 4.35 4.04 2b1pA1 LEU 327 HB2 -0.07 0.02 0.13 -0.04 1.64 1.67 2b1pA1 LEU 327 HB3 -0.15 0.09 0.17 -0.04 1.64 1.71 2b1pA1 LEU 327 HG -0.10 -0.01 -0.18 -0.04 1.64 1.30 2b1pA1 LEU 327 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2b1pA1 LEU 327 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 2b1pA1 LYS 328 H -0.26 0.57 0.00 -0.55 8.42 8.18 2b1pA1 LYS 328 HA -0.16 0.01 0.49 -0.75 4.32 3.90 2b1pA1 LYS 328 HB2 -0.49 0.02 0.16 -0.04 1.87 1.52 2b1pA1 LYS 328 HB3 -0.73 -0.03 0.05 -0.04 1.79 1.05 2b1pA1 LYS 328 HG2 -0.55 0.11 0.11 -0.04 1.46 1.09 2b1pA1 LYS 328 HG3 -0.44 -0.11 -0.01 -0.04 1.46 0.86 2b1pA1 LYS 328 HD2 -0.12 0.02 0.01 -0.04 1.69 1.56 2b1pA1 LYS 328 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.57 2b1pA1 LYS 328 HE2 -0.28 -0.03 -0.02 -0.04 2.99 2.62 2b1pA1 LYS 328 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.79 2b1pA1 ALA 329 H -0.24 0.50 -0.36 -0.55 8.40 7.76 2b1pA1 ALA 329 HA -0.40 0.03 0.48 -0.75 4.34 3.71 2b1pA1 ALA 329 HB3 -0.43 0.08 0.10 -0.04 1.41 1.12 2b1pA1 SER 330 H -0.22 0.41 -0.10 -0.55 8.46 8.00 2b1pA1 SER 330 HA -0.20 0.05 0.49 -0.75 4.49 4.08 2b1pA1 SER 330 HB2 -0.09 -0.04 0.09 -0.04 3.95 3.86 2b1pA1 SER 330 HB3 -0.12 0.12 0.18 -0.04 3.93 4.06 2b1pA1 GLN 331 H -0.14 0.54 -0.12 -0.55 8.47 8.20 2b1pA1 GLN 331 HA 0.01 0.02 0.56 -0.75 4.36 4.21 2b1pA1 GLN 331 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 2b1pA1 GLN 331 HB3 0.21 -0.12 -0.06 -0.04 2.02 2.02 2b1pA1 GLN 331 HG2 -0.00 -0.05 0.00 -0.04 2.40 2.31 2b1pA1 GLN 331 HG3 -0.05 0.15 0.01 -0.04 2.39 2.46 2b1pA1 GLN 331 HE21 -0.06 0.01 -0.08 -0.04 6.97 6.80 2b1pA1 GLN 331 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.53 2b1pA1 ALA 332 H -0.35 0.58 -0.15 -0.55 8.40 7.93 2b1pA1 ALA 332 HA -0.92 -0.04 0.45 -0.75 4.34 3.07 2b1pA1 ALA 332 HB3 -0.41 0.06 0.11 -0.04 1.41 1.12 2b1pA1 ARG 333 H -0.29 0.53 -0.16 -0.55 8.46 7.99 2b1pA1 ARG 333 HA -0.16 0.05 0.37 -0.75 4.34 3.85 2b1pA1 ARG 333 HB2 -0.22 0.21 0.16 -0.04 1.90 2.01 2b1pA1 ARG 333 HB3 -0.07 -0.04 -0.07 -0.04 1.80 1.58 2b1pA1 ARG 333 HG2 0.17 -0.05 -0.01 -0.04 1.67 1.74 2b1pA1 ARG 333 HG3 0.11 0.10 -0.01 -0.04 1.67 1.84 2b1pA1 ARG 333 HD2 0.05 -0.08 -0.13 -0.04 3.22 3.02 2b1pA1 ARG 333 HD3 0.25 -0.10 -0.61 -0.04 3.22 2.72 2b1pA1 ASP 334 H -0.14 0.43 -0.26 -0.55 8.40 7.88 2b1pA1 ASP 334 HA -0.11 0.02 0.48 -0.75 4.63 4.27 2b1pA1 ASP 334 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 2b1pA1 ASP 334 HB3 0.09 0.10 0.18 -0.04 2.70 3.03 2b1pA1 LEU 335 H -0.29 0.50 -0.15 -0.55 8.37 7.88 2b1pA1 LEU 335 HA -0.38 -0.01 0.34 -0.75 4.35 3.55 2b1pA1 LEU 335 HB2 -1.04 -0.05 0.11 -0.04 1.64 0.62 2b1pA1 LEU 335 HB3 -0.42 0.12 0.14 -0.04 1.64 1.44 2b1pA1 LEU 335 HG -0.21 0.01 -0.20 -0.04 1.64 1.20 2b1pA1 LEU 335 HD13 -0.22 -0.02 0.01 -0.04 0.93 0.65 2b1pA1 LEU 335 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 2b1pA1 LEU 336 H -0.31 0.69 -0.04 -0.55 8.37 8.16 2b1pA1 LEU 336 HA -0.24 -0.05 0.47 -0.75 4.35 3.78 2b1pA1 LEU 336 HB2 -0.31 0.11 0.17 -0.04 1.64 1.57 2b1pA1 LEU 336 HB3 -0.22 0.01 -0.04 -0.04 1.64 1.34 2b1pA1 LEU 336 HG -0.33 -0.02 -0.00 -0.04 1.64 1.26 2b1pA1 LEU 336 HD13 -0.93 0.01 -0.10 -0.04 0.93 -0.13 2b1pA1 LEU 336 HD23 -0.26 -0.04 0.03 -0.04 0.89 0.57 2b1pA1 SER 337 H -0.51 0.53 -0.33 -0.55 8.46 7.61 2b1pA1 SER 337 HA -1.87 0.06 0.35 -0.75 4.49 2.28 2b1pA1 SER 337 HB2 -0.64 -0.07 0.14 -0.04 3.95 3.33 2b1pA1 SER 337 HB3 -0.92 0.02 0.15 -0.04 3.93 3.13 2b1pA1 LYS 338 H -0.25 0.41 -0.51 -0.55 8.42 7.52 2b1pA1 LYS 338 HA -0.05 0.16 0.78 -0.75 4.32 4.45 2b1pA1 LYS 338 HB2 -0.08 0.10 0.11 -0.04 1.87 1.96 2b1pA1 LYS 338 HB3 -0.01 -0.15 0.08 -0.04 1.79 1.68 2b1pA1 LYS 338 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2b1pA1 LYS 338 HG3 -0.09 0.14 -0.11 -0.04 1.46 1.36 2b1pA1 LYS 338 HD2 0.07 -0.01 -0.14 -0.04 1.69 1.57 2b1pA1 LYS 338 HD3 0.07 -0.08 -0.04 -0.04 1.68 1.59 2b1pA1 LYS 338 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2b1pA1 LYS 338 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 2b1pA1 MET 339 H -0.14 0.39 -0.00 -0.55 8.47 8.18 2b1pA1 MET 339 HA 0.03 0.04 0.71 -0.75 4.52 4.54 2b1pA1 MET 339 HB2 -0.12 0.06 0.15 -0.04 2.15 2.20 2b1pA1 MET 339 HB3 -0.05 0.02 -0.02 -0.04 2.03 1.93 2b1pA1 MET 339 HG2 -0.02 -0.05 -0.10 -0.04 2.63 2.42 2b1pA1 MET 339 HG3 -0.10 0.17 -0.06 -0.04 2.56 2.53 2b1pA1 MET 339 HE3 -0.10 0.01 -0.16 -0.04 2.10 1.81 2b1pA1 LEU 340 H -0.10 0.65 0.09 -0.55 8.37 8.47 2b1pA1 LEU 340 HA -0.40 0.08 0.61 -0.75 4.35 3.89 2b1pA1 LEU 340 HB2 0.22 0.10 0.15 -0.04 1.64 2.08 2b1pA1 LEU 340 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2b1pA1 LEU 340 HG -0.19 -0.09 -0.06 -0.04 1.64 1.26 2b1pA1 LEU 340 HD13 0.17 0.01 -0.05 -0.04 0.93 1.03 2b1pA1 LEU 340 HD23 -0.70 -0.00 -0.20 -0.04 0.89 -0.06 2b1pA1 VAL 341 H 0.30 0.51 -0.24 -0.55 8.24 8.26 2b1pA1 VAL 341 HA 0.22 0.17 0.76 -0.75 4.13 4.52 2b1pA1 VAL 341 HB 0.16 -0.02 -0.14 -0.04 2.12 2.08 2b1pA1 VAL 341 HG13 0.10 -0.02 -0.26 -0.04 0.97 0.75 2b1pA1 VAL 341 HG23 0.08 0.00 -0.34 -0.04 0.95 0.65 2b1pA1 ILE 342 H 0.12 0.20 0.05 -0.55 8.25 8.07 2b1pA1 ILE 342 HA -0.02 0.07 0.30 -0.75 4.18 3.77 2b1pA1 ILE 342 HB -0.24 -0.05 0.10 -0.04 1.89 1.67 2b1pA1 ILE 342 HG12 -0.05 -0.03 -0.05 -0.04 1.49 1.32 2b1pA1 ILE 342 HG13 0.06 0.05 -0.03 -0.04 1.21 1.26 2b1pA1 ILE 342 HG23 -0.53 -0.01 -0.10 -0.04 0.93 0.25 2b1pA1 ILE 342 HD13 -0.26 0.02 -0.09 -0.04 0.88 0.51 2b1pA1 ASP 343 H -0.06 0.08 -0.08 -0.55 8.40 7.79 2b1pA1 ASP 343 HA 0.19 0.17 0.51 -0.75 4.63 4.75 2b1pA1 ASP 343 HB2 0.06 -0.00 0.08 -0.04 2.71 2.80 2b1pA1 ASP 343 HB3 0.09 -0.00 0.09 -0.04 2.70 2.84 2b1pA1 PRO 344 HA 0.13 0.16 0.37 -0.51 4.44 4.59 2b1pA1 PRO 344 HB2 0.10 -0.02 -0.05 -0.04 2.28 2.27 2b1pA1 PRO 344 HB3 0.11 -0.00 0.08 -0.04 2.02 2.17 2b1pA1 PRO 344 HG2 0.11 0.04 0.06 -0.04 2.03 2.20 2b1pA1 PRO 344 HG3 0.12 0.04 0.11 -0.04 2.03 2.26 2b1pA1 PRO 344 HD2 0.33 0.06 0.24 -0.04 3.68 4.28 2b1pA1 PRO 344 HD3 0.22 0.33 0.33 -0.04 3.65 4.49 2b1pA1 ALA 345 H 0.12 0.09 -0.28 -0.55 8.40 7.78 2b1pA1 ALA 345 HA 0.07 0.09 0.53 -0.75 4.34 4.28 2b1pA1 ALA 345 HB3 0.07 0.00 -0.00 -0.04 1.41 1.44 2b1pA1 LYS 346 H 0.09 0.38 -0.35 -0.55 8.42 8.00 2b1pA1 LYS 346 HA 0.06 0.20 0.89 -0.75 4.32 4.72 2b1pA1 LYS 346 HB2 0.08 0.02 -0.02 -0.04 1.87 1.91 2b1pA1 LYS 346 HB3 0.06 0.01 0.10 -0.04 1.79 1.93 2b1pA1 LYS 346 HG2 0.06 0.04 -0.09 -0.04 1.46 1.43 2b1pA1 LYS 346 HG3 0.07 -0.13 -0.31 -0.04 1.46 1.05 2b1pA1 LYS 346 HD2 0.07 -0.08 -0.03 -0.04 1.69 1.61 2b1pA1 LYS 346 HD3 0.06 0.06 -0.01 -0.04 1.68 1.74 2b1pA1 LYS 346 HE2 0.05 0.04 -0.03 -0.04 2.99 3.00 2b1pA1 LYS 346 HE3 0.06 -0.04 -0.07 -0.04 2.99 2.91 2b1pA1 ARG 347 H 0.10 0.11 -0.20 -0.55 8.46 7.91 2b1pA1 ARG 347 HA 0.09 0.18 0.62 -0.75 4.34 4.48 2b1pA1 ARG 347 HB2 0.16 0.06 -0.07 -0.04 1.90 2.01 2b1pA1 ARG 347 HB3 0.14 -0.09 0.09 -0.04 1.80 1.89 2b1pA1 ARG 347 HG2 0.13 0.08 0.02 -0.04 1.67 1.86 2b1pA1 ARG 347 HG3 0.18 0.09 0.08 -0.04 1.67 1.97 2b1pA1 ARG 347 HD2 0.19 -0.05 0.03 -0.04 3.22 3.35 2b1pA1 ARG 347 HD3 0.28 -0.11 0.07 -0.04 3.22 3.42 2b1pA1 ILE 348 H 0.06 0.68 0.27 -0.55 8.25 8.71 2b1pA1 ILE 348 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 2b1pA1 ILE 348 HB 0.04 0.09 0.08 -0.04 1.89 2.06 2b1pA1 ILE 348 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 2b1pA1 ILE 348 HG13 0.07 -0.05 0.03 -0.04 1.21 1.22 2b1pA1 ILE 348 HG23 0.04 0.02 -0.19 -0.04 0.93 0.75 2b1pA1 ILE 348 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 2b1pA1 SER 349 H 0.07 0.05 0.17 -0.55 8.46 8.20 2b1pA1 SER 349 HA 0.09 0.17 0.75 -0.75 4.49 4.75 2b1pA1 SER 349 HB2 0.08 -0.08 0.17 -0.04 3.95 4.09 2b1pA1 SER 349 HB3 0.07 0.17 0.13 -0.04 3.93 4.26 2b1pA1 VAL 350 H 0.12 0.15 0.13 -0.55 8.24 8.09 2b1pA1 VAL 350 HA 0.09 0.13 0.41 -0.75 4.13 4.01 2b1pA1 VAL 350 HB 0.14 -0.03 0.11 -0.04 2.12 2.30 2b1pA1 VAL 350 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 2b1pA1 VAL 350 HG23 0.18 0.01 -0.02 -0.04 0.95 1.07 2b1pA1 ASP 351 H 0.10 0.05 -0.06 -0.55 8.40 7.95 2b1pA1 ASP 351 HA 0.14 0.17 0.39 -0.75 4.63 4.58 2b1pA1 ASP 351 HB2 0.09 -0.08 0.06 -0.04 2.71 2.74 2b1pA1 ASP 351 HB3 0.10 0.07 -0.06 -0.04 2.70 2.77 2b1pA1 ASP 352 H 0.09 -0.01 -0.22 -0.55 8.40 7.71 2b1pA1 ASP 352 HA 0.08 0.12 0.50 -0.75 4.63 4.58 2b1pA1 ASP 352 HB2 0.08 -0.09 0.09 -0.04 2.71 2.74 2b1pA1 ASP 352 HB3 0.07 0.07 -0.03 -0.04 2.70 2.78 2b1pA1 ALA 353 H 0.10 0.54 -0.21 -0.55 8.40 8.29 2b1pA1 ALA 353 HA 0.13 0.00 0.43 -0.75 4.34 4.15 2b1pA1 ALA 353 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 2b1pA1 LEU 354 H 0.16 0.39 -0.35 -0.55 8.37 8.02 2b1pA1 LEU 354 HA 0.27 0.03 0.43 -0.75 4.35 4.33 2b1pA1 LEU 354 HB2 0.25 0.11 0.11 -0.04 1.64 2.07 2b1pA1 LEU 354 HB3 0.44 -0.05 -0.01 -0.04 1.64 1.99 2b1pA1 LEU 354 HG 0.13 0.01 -0.03 -0.04 1.64 1.70 2b1pA1 LEU 354 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 2b1pA1 LEU 354 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2b1pA1 GLN 355 H 0.15 0.30 -0.50 -0.55 8.47 7.87 2b1pA1 GLN 355 HA 0.06 0.11 0.73 -0.75 4.36 4.51 2b1pA1 GLN 355 HB2 0.06 0.10 0.11 -0.04 2.15 2.37 2b1pA1 GLN 355 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 2b1pA1 GLN 355 HG2 0.08 0.19 -0.03 -0.04 2.40 2.60 2b1pA1 GLN 355 HG3 0.01 -0.08 -0.02 -0.04 2.39 2.26 2b1pA1 GLN 355 HE21 -0.62 -0.02 -0.08 -0.04 6.97 6.22 2b1pA1 GLN 355 HE22 0.01 0.00 -0.11 -0.04 7.69 7.56 2b1pA1 HIS 356 H 0.23 0.31 -0.37 -0.55 8.41 8.04 2b1pA1 HIS 356 HA 0.04 0.14 0.55 -0.75 4.63 4.60 2b1pA1 HIS 356 HB2 0.06 0.06 0.14 -0.04 3.26 3.48 2b1pA1 HIS 356 HB3 0.11 -0.01 0.12 -0.04 3.20 3.38 2b1pA1 HIS 356 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 2b1pA1 HIS 356 HE1 -0.01 0.08 0.08 -0.04 7.75 7.86 2b1pA1 PRO 357 HA -0.02 0.09 0.28 -0.51 4.44 4.27 2b1pA1 PRO 357 HB2 -0.07 0.01 0.01 -0.04 2.28 2.18 2b1pA1 PRO 357 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 2b1pA1 PRO 357 HG2 -0.25 0.04 0.08 -0.04 2.03 1.86 2b1pA1 PRO 357 HG3 -0.17 0.09 0.10 -0.04 2.03 2.01 2b1pA1 PRO 357 HD2 -1.44 0.08 0.19 -0.04 3.68 2.47 2b1pA1 PRO 357 HD3 -0.48 0.20 0.27 -0.04 3.65 3.60 2b1pA1 TYR 358 H 0.74 0.12 -0.34 -0.55 8.29 8.26 2b1pA1 TYR 358 HA 0.07 0.06 0.44 -0.75 4.56 4.37 2b1pA1 TYR 358 HB2 0.15 0.00 -0.09 -0.04 3.06 3.09 2b1pA1 TYR 358 HB3 0.09 0.04 -0.04 -0.04 2.98 3.02 2b1pA1 TYR 358 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2b1pA1 TYR 358 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.72 2b1pA1 ILE 359 H 0.27 0.39 -0.25 -0.55 8.25 8.11 2b1pA1 ILE 359 HA 0.25 0.15 0.64 -0.75 4.18 4.47 2b1pA1 ILE 359 HB 0.26 0.19 0.07 -0.04 1.89 2.37 2b1pA1 ILE 359 HG12 0.27 -0.16 -0.10 -0.04 1.49 1.45 2b1pA1 ILE 359 HG13 0.20 0.08 -0.08 -0.04 1.21 1.37 2b1pA1 ILE 359 HG23 0.37 -0.02 -0.08 -0.04 0.93 1.17 2b1pA1 ILE 359 HD13 0.25 -0.00 -0.15 -0.04 0.88 0.94 2b1pA1 ASN 360 H 0.11 0.55 -0.00 -0.55 8.53 8.64 2b1pA1 ASN 360 HA 0.18 0.14 0.17 -0.75 4.76 4.51 2b1pA1 ASN 360 HB2 0.00 -0.03 0.09 -0.04 2.88 2.90 2b1pA1 ASN 360 HB3 0.06 0.06 -0.20 -0.04 2.79 2.67 2b1pA1 ASN 360 HD21 -0.06 -0.08 -0.10 -0.04 7.03 6.75 2b1pA1 ASN 360 HD22 -0.04 0.20 -0.19 -0.04 7.74 7.68 2b1pA1 VAL 361 H -0.14 0.15 -0.57 -0.55 8.24 7.14 2b1pA1 VAL 361 HA -0.22 0.04 0.37 -0.75 4.13 3.57 2b1pA1 VAL 361 HB -0.53 -0.04 0.03 -0.04 2.12 1.55 2b1pA1 VAL 361 HG13 -0.21 0.01 -0.03 -0.04 0.97 0.71 2b1pA1 VAL 361 HG23 -1.04 0.01 -0.16 -0.04 0.95 -0.27 2b1pA1 TRP 362 H -0.18 0.48 -0.23 -0.55 7.97 7.49 2b1pA1 TRP 362 HA -0.21 0.10 0.61 -0.75 4.62 4.37 2b1pA1 TRP 362 HB2 -1.10 0.10 0.02 -0.04 3.23 2.22 2b1pA1 TRP 362 HB3 -0.74 -0.07 0.08 -0.04 3.23 2.46 2b1pA1 TRP 362 HD1 -0.06 0.16 -0.00 -0.04 7.22 7.28 2b1pA1 TRP 362 HE1 -0.03 -0.03 -0.13 -0.04 10.20 9.97 2b1pA1 TRP 362 HE3 -0.20 0.02 0.01 -0.04 7.59 7.38 2b1pA1 TRP 362 HZ2 -0.04 -0.02 0.06 -0.04 7.44 7.40 2b1pA1 TRP 362 HZ3 -0.29 -0.02 -0.02 -0.04 7.13 6.76 2b1pA1 TRP 362 HH2 -0.18 -0.06 -0.03 -0.04 7.19 6.88 2b1pA1 TYR 363 H 0.07 0.44 -0.34 -0.55 8.29 7.91 2b1pA1 TYR 363 HA 0.14 -0.07 0.17 -0.75 4.56 4.04 2b1pA1 TYR 363 HB2 0.06 0.07 0.14 -0.04 3.06 3.29 2b1pA1 TYR 363 HB3 0.03 0.03 0.16 -0.04 2.98 3.16 2b1pA1 TYR 363 HD2 0.12 0.09 -0.22 -0.04 7.15 7.10 2b1pA1 TYR 363 HE2 0.10 -0.03 -0.12 -0.04 6.85 6.75 2b1pA1 ASP 364 H 0.13 0.15 0.21 -0.55 8.40 8.34 2b1pA1 ASP 364 HA 0.15 0.24 0.88 -0.75 4.63 5.15 2b1pA1 ASP 364 HB2 0.13 0.17 0.04 -0.04 2.71 3.01 2b1pA1 ASP 364 HB3 0.17 -0.04 0.22 -0.04 2.70 3.00 2b1pA1 PRO 365 HA 0.04 0.05 0.29 -0.51 4.44 4.31 2b1pA1 PRO 365 HB2 0.10 0.06 -0.05 -0.04 2.28 2.36 2b1pA1 PRO 365 HB3 0.17 0.07 0.06 -0.04 2.02 2.28 2b1pA1 PRO 365 HG2 0.13 0.05 0.06 -0.04 2.03 2.24 2b1pA1 PRO 365 HG3 0.27 0.08 0.04 -0.04 2.03 2.39 2b1pA1 PRO 365 HD2 0.12 0.09 0.19 -0.04 3.68 4.04 2b1pA1 PRO 365 HD3 0.26 0.32 0.14 -0.04 3.65 4.33 2b1pA1 ALA 366 H 0.06 0.10 -0.33 -0.55 8.40 7.69 2b1pA1 ALA 366 HA 0.05 0.16 0.42 -0.75 4.34 4.22 2b1pA1 ALA 366 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2b1pA1 GLU 367 H 0.04 0.31 -0.17 -0.55 8.60 8.24 2b1pA1 GLU 367 HA 0.01 0.13 0.74 -0.75 4.29 4.41 2b1pA1 GLU 367 HB2 0.10 0.08 0.17 -0.04 2.09 2.41 2b1pA1 GLU 367 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2b1pA1 GLU 367 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.28 2b1pA1 GLU 367 HG3 0.04 -0.10 -0.06 -0.04 2.34 2.18 2b1pA1 VAL 368 H -0.05 0.32 0.04 -0.55 8.24 7.99 2b1pA1 VAL 368 HA -0.07 0.08 0.39 -0.75 4.13 3.78 2b1pA1 VAL 368 HB -0.28 -0.03 -0.04 -0.04 2.12 1.73 2b1pA1 VAL 368 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.82 2b1pA1 VAL 368 HG23 -0.63 0.02 -0.08 -0.04 0.95 0.22 2b1pA1 GLU 369 H 0.04 0.47 -0.21 -0.55 8.60 8.35 2b1pA1 GLU 369 HA 0.07 0.19 0.77 -0.75 4.29 4.57 2b1pA1 GLU 369 HB2 0.08 0.09 0.13 -0.04 2.09 2.34 2b1pA1 GLU 369 HB3 0.08 -0.02 0.13 -0.04 1.99 2.13 2b1pA1 GLU 369 HG2 0.11 -0.00 -0.09 -0.04 2.34 2.32 2b1pA1 GLU 369 HG3 0.09 -0.12 -0.47 -0.04 2.34 1.80 2b1pA1 ALA 370 H 0.13 0.14 -0.43 -0.55 8.40 7.70 2b1pA1 ALA 370 HA 0.10 0.05 0.52 -0.75 4.34 4.25 2b1pA1 ALA 370 HB3 0.18 0.06 0.08 -0.04 1.41 1.69 2b1pA1 PRO 371 HA 0.08 0.15 0.49 -0.51 4.44 4.64 2b1pA1 PRO 371 HB2 0.07 0.03 -0.11 -0.04 2.28 2.24 2b1pA1 PRO 371 HB3 0.06 -0.01 0.06 -0.04 2.02 2.08 2b1pA1 PRO 371 HG2 0.06 -0.00 0.08 -0.04 2.03 2.13 2b1pA1 PRO 371 HG3 0.06 -0.01 0.09 -0.04 2.03 2.13 2b1pA1 PRO 371 HD2 0.10 0.11 0.22 -0.04 3.68 4.07 2b1pA1 PRO 371 HD3 0.08 0.06 0.27 -0.04 3.65 4.02 2b1pA1 PRO 372 HA 0.00 0.12 0.75 -0.51 4.44 4.80 2b1pA1 PRO 372 HB2 -0.11 0.12 -0.07 -0.04 2.28 2.18 2b1pA1 PRO 372 HB3 -0.37 0.02 -0.03 -0.04 2.02 1.60 2b1pA1 PRO 372 HG2 -0.03 0.01 0.09 -0.04 2.03 2.05 2b1pA1 PRO 372 HG3 -0.08 0.03 -0.13 -0.04 2.03 1.82 2b1pA1 PRO 372 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 2b1pA1 PRO 372 HD3 -0.00 0.21 0.20 -0.04 3.65 4.02 2b1pA1 PRO 373 HA 0.03 0.08 0.48 -0.51 4.44 4.51 2b1pA1 PRO 373 HB2 0.03 0.20 0.14 -0.04 2.28 2.61 2b1pA1 PRO 373 HB3 0.03 -0.07 0.09 -0.04 2.02 2.03 2b1pA1 PRO 373 HG2 0.08 0.27 0.06 -0.04 2.03 2.40 2b1pA1 PRO 373 HG3 0.07 -0.05 0.00 -0.04 2.03 2.01 2b1pA1 PRO 373 HD2 0.11 0.05 0.10 -0.04 3.68 3.89 2b1pA1 PRO 373 HD3 0.17 0.25 0.19 -0.04 3.65 4.22 2b1pA1 ASP 381 HA 0.04 -0.00 0.14 -0.75 4.63 4.06 2b1pA1 ASP 381 HB2 0.03 -0.14 0.05 -0.04 2.71 2.62 2b1pA1 ASP 381 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 2b1pA1 GLU 382 H 0.05 0.09 -0.01 -0.55 8.60 8.19 2b1pA1 GLU 382 HA 0.15 0.20 0.83 -0.75 4.29 4.72 2b1pA1 GLU 382 HB2 0.06 -0.06 0.16 -0.04 2.09 2.21 2b1pA1 GLU 382 HB3 0.10 -0.00 0.10 -0.04 1.99 2.14 2b1pA1 GLU 382 HG2 0.10 0.22 -0.12 -0.04 2.34 2.50 2b1pA1 GLU 382 HG3 0.06 -0.04 -0.23 -0.04 2.34 2.09 2b1pA1 ARG 383 H 0.07 0.17 -0.03 -0.55 8.46 8.11 2b1pA1 ARG 383 HA -0.04 0.15 0.78 -0.75 4.34 4.49 2b1pA1 ARG 383 HB2 -0.07 -0.01 0.01 -0.04 1.90 1.79 2b1pA1 ARG 383 HB3 -0.33 0.04 -0.04 -0.04 1.80 1.42 2b1pA1 ARG 383 HG2 -0.19 -0.30 0.22 -0.04 1.67 1.36 2b1pA1 ARG 383 HG3 -0.10 0.00 0.07 -0.04 1.67 1.60 2b1pA1 ARG 383 HD2 -0.39 0.21 0.10 -0.04 3.22 3.10 2b1pA1 ARG 383 HD3 -0.14 -0.05 0.04 -0.04 3.22 3.03 2b1pA1 GLU 384 H -0.19 0.13 0.17 -0.55 8.60 8.17 2b1pA1 GLU 384 HA 0.10 0.19 0.85 -0.75 4.29 4.69 2b1pA1 GLU 384 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.98 2b1pA1 GLU 384 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 2b1pA1 GLU 384 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2b1pA1 GLU 384 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 2b1pA1 HIS 385 H 0.03 0.28 0.19 -0.55 8.41 8.35 2b1pA1 HIS 385 HA -0.30 0.14 0.75 -0.75 4.63 4.47 2b1pA1 HIS 385 HB2 -2.36 0.02 -0.10 -0.04 3.26 0.78 2b1pA1 HIS 385 HB3 -0.79 -0.09 -0.01 -0.04 3.20 2.28 2b1pA1 HIS 385 HD2 -1.72 0.06 -0.26 -0.04 6.97 5.01 2b1pA1 HIS 385 HE1 -0.24 0.00 -0.06 -0.04 7.75 7.41 2b1pA1 THR 386 H -0.06 0.12 0.15 -0.55 8.28 7.94 2b1pA1 THR 386 HA 0.10 0.19 0.72 -0.75 4.39 4.65 2b1pA1 THR 386 HB 0.05 -0.02 0.19 -0.04 4.32 4.49 2b1pA1 THR 386 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 2b1pA1 ILE 387 H 0.16 0.20 0.16 -0.55 8.25 8.22 2b1pA1 ILE 387 HA 0.44 0.11 0.38 -0.75 4.18 4.35 2b1pA1 ILE 387 HB 0.25 0.29 0.07 -0.04 1.89 2.46 2b1pA1 ILE 387 HG12 0.11 -0.11 0.15 -0.04 1.49 1.60 2b1pA1 ILE 387 HG13 0.11 -0.04 -0.01 -0.04 1.21 1.24 2b1pA1 ILE 387 HG23 0.18 0.00 -0.09 -0.04 0.93 0.98 2b1pA1 ILE 387 HD13 0.11 0.04 0.01 -0.04 0.88 0.99 2b1pA1 GLU 388 H 0.07 0.07 -0.12 -0.55 8.60 8.07 2b1pA1 GLU 388 HA -0.02 0.14 0.45 -0.75 4.29 4.11 2b1pA1 GLU 388 HB2 -0.00 0.07 0.08 -0.04 2.09 2.20 2b1pA1 GLU 388 HB3 -0.00 -0.10 0.08 -0.04 1.99 1.92 2b1pA1 GLU 388 HG2 -0.05 0.02 -0.35 -0.04 2.34 1.92 2b1pA1 GLU 388 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.27 2b1pA1 GLU 389 H -0.04 0.00 -0.29 -0.55 8.60 7.73 2b1pA1 GLU 389 HA -0.14 0.08 0.43 -0.75 4.29 3.90 2b1pA1 GLU 389 HB2 -0.18 -0.05 0.15 -0.04 2.09 1.97 2b1pA1 GLU 389 HB3 -0.46 0.08 -0.04 -0.04 1.99 1.53 2b1pA1 GLU 389 HG2 -0.14 0.08 0.04 -0.04 2.34 2.28 2b1pA1 GLU 389 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.19 2b1pA1 TRP 390 H 0.10 0.53 -0.18 -0.55 7.97 7.87 2b1pA1 TRP 390 HA -0.14 0.06 0.43 -0.75 4.62 4.22 2b1pA1 TRP 390 HB2 0.09 0.06 0.09 -0.04 3.23 3.42 2b1pA1 TRP 390 HB3 0.09 -0.01 -0.10 -0.04 3.23 3.17 2b1pA1 TRP 390 HD1 0.08 -0.08 -0.42 -0.04 7.22 6.75 2b1pA1 TRP 390 HE1 0.08 -0.02 0.08 -0.04 10.20 10.30 2b1pA1 TRP 390 HE3 -0.19 -0.05 -0.04 -0.04 7.59 7.27 2b1pA1 TRP 390 HZ2 0.09 0.05 0.09 -0.04 7.44 7.62 2b1pA1 TRP 390 HZ3 -0.23 0.05 -0.06 -0.04 7.13 6.84 2b1pA1 TRP 390 HH2 0.16 0.13 0.00 -0.04 7.19 7.45 2b1pA1 LYS 391 H 0.16 0.56 -0.19 -0.55 8.42 8.40 2b1pA1 LYS 391 HA 0.21 -0.00 0.37 -0.75 4.32 4.15 2b1pA1 LYS 391 HB2 -0.32 0.07 0.12 -0.04 1.87 1.70 2b1pA1 LYS 391 HB3 -0.15 0.09 0.13 -0.04 1.79 1.82 2b1pA1 LYS 391 HG2 -0.11 -0.03 -0.17 -0.04 1.46 1.11 2b1pA1 LYS 391 HG3 -1.02 -0.05 -0.02 -0.04 1.46 0.32 2b1pA1 LYS 391 HD2 -0.99 -0.05 -0.03 -0.04 1.69 0.57 2b1pA1 LYS 391 HD3 -0.34 -0.05 -0.03 -0.04 1.68 1.22 2b1pA1 LYS 391 HE2 -0.19 -0.04 0.01 -0.04 2.99 2.73 2b1pA1 LYS 391 HE3 -0.85 0.07 -0.00 -0.04 2.99 2.17 2b1pA1 GLU 392 H -0.03 0.37 -0.17 -0.55 8.60 8.22 2b1pA1 GLU 392 HA 0.01 0.02 0.46 -0.75 4.29 4.02 2b1pA1 GLU 392 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 2b1pA1 GLU 392 HB3 -0.09 0.09 0.10 -0.04 1.99 2.06 2b1pA1 GLU 392 HG2 -0.04 0.03 -0.20 -0.04 2.34 2.09 2b1pA1 GLU 392 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 2b1pA1 LEU 393 H -0.08 0.49 -0.12 -0.55 8.37 8.11 2b1pA1 LEU 393 HA -0.08 0.02 0.45 -0.75 4.35 3.98 2b1pA1 LEU 393 HB2 -0.13 0.05 0.17 -0.04 1.64 1.69 2b1pA1 LEU 393 HB3 -0.59 0.02 -0.03 -0.04 1.64 0.99 2b1pA1 LEU 393 HG -0.42 0.09 0.07 -0.04 1.64 1.34 2b1pA1 LEU 393 HD13 -1.12 -0.03 -0.11 -0.04 0.93 -0.37 2b1pA1 LEU 393 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.54 2b1pA1 ILE 394 H 0.18 0.67 -0.14 -0.55 8.25 8.40 2b1pA1 ILE 394 HA 0.32 0.05 0.40 -0.75 4.18 4.19 2b1pA1 ILE 394 HB 0.41 0.07 0.05 -0.04 1.89 2.38 2b1pA1 ILE 394 HG12 0.34 -0.02 -0.06 -0.04 1.49 1.71 2b1pA1 ILE 394 HG13 0.33 0.09 0.03 -0.04 1.21 1.63 2b1pA1 ILE 394 HG23 0.34 -0.02 -0.22 -0.04 0.93 1.00 2b1pA1 ILE 394 HD13 0.21 -0.02 -0.18 -0.04 0.88 0.86 2b1pA1 TYR 395 H 0.11 0.62 -0.15 -0.55 8.29 8.32 2b1pA1 TYR 395 HA -0.68 -0.01 0.37 -0.75 4.56 3.49 2b1pA1 TYR 395 HB2 -0.54 0.08 0.09 -0.04 3.06 2.65 2b1pA1 TYR 395 HB3 -0.22 0.04 0.13 -0.04 2.98 2.89 2b1pA1 TYR 395 HD2 -0.91 0.01 -0.09 -0.04 7.15 6.13 2b1pA1 TYR 395 HE2 -0.11 0.03 -0.15 -0.04 6.85 6.58 2b1pA1 LYS 396 H 0.02 0.67 -0.21 -0.55 8.42 8.35 2b1pA1 LYS 396 HA -0.12 -0.02 0.38 -0.75 4.32 3.80 2b1pA1 LYS 396 HB2 0.02 0.18 0.21 -0.04 1.87 2.23 2b1pA1 LYS 396 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.70 2b1pA1 LYS 396 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.37 2b1pA1 LYS 396 HG3 0.04 0.02 0.03 -0.04 1.46 1.50 2b1pA1 LYS 396 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.47 2b1pA1 LYS 396 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2b1pA1 LYS 396 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2b1pA1 LYS 396 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2b1pA1 GLU 397 H 0.08 0.52 -0.06 -0.55 8.60 8.60 2b1pA1 GLU 397 HA 0.02 -0.02 0.30 -0.75 4.29 3.84 2b1pA1 GLU 397 HB2 0.17 0.06 0.14 -0.04 2.09 2.41 2b1pA1 GLU 397 HB3 0.04 0.01 -0.11 -0.04 1.99 1.89 2b1pA1 GLU 397 HG2 0.27 -0.00 0.02 -0.04 2.34 2.59 2b1pA1 GLU 397 HG3 -0.06 0.00 -0.03 -0.04 2.34 2.21 2b1pA1 VAL 398 H -0.06 0.48 -0.32 -0.55 8.24 7.79 2b1pA1 VAL 398 HA -0.01 0.02 0.34 -0.75 4.13 3.73 2b1pA1 VAL 398 HB -0.24 0.10 0.08 -0.04 2.12 2.02 2b1pA1 VAL 398 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.68 2b1pA1 VAL 398 HG23 0.08 0.02 -0.05 -0.04 0.95 0.96 2b1pA1 MET 399 H -0.26 0.47 -0.17 -0.55 8.47 7.96 2b1pA1 MET 399 HA -0.12 0.08 0.67 -0.75 4.52 4.39 2b1pA1 MET 399 HB2 -0.32 0.04 0.07 -0.04 2.15 1.90 2b1pA1 MET 399 HB3 -0.20 -0.07 0.08 -0.04 2.03 1.80 2b1pA1 MET 399 HG2 -0.82 0.07 -0.01 -0.04 2.63 1.83 2b1pA1 MET 399 HG3 -1.07 -0.13 -0.05 -0.04 2.56 1.27 2b1pA1 MET 399 HE3 -0.09 0.03 -0.08 -0.04 2.10 1.92 2b1pA1 ASN 400 H -0.07 0.34 -0.34 -0.55 8.53 7.91 2b1pA1 ASN 400 HA -0.02 0.06 0.14 -0.75 4.76 4.18 2b1pA1 ASN 400 HB2 -0.02 0.24 0.20 -0.04 2.88 3.26 2b1pA1 ASN 400 HB3 -0.01 -0.10 0.10 -0.04 2.79 2.74 2b1pA1 ASN 400 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2b1pA1 ASN 400 HD22 -0.01 -0.07 0.02 -0.04 7.74 7.64