============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 2 0.840 29.007 -17.456 39.333 -99.200 -91.000 TRP 6 1.040 34.915 -12.145 31.521 -99.200 -91.000 TRP6 6 1.020 33.800 -10.134 32.161 -99.200 -91.000 PHE 8 1.000 27.975 -18.646 26.491 -99.200 -91.000 TYR 9 0.840 30.783 -8.209 28.669 -99.200 -91.000 PHE 16 1.000 28.480 -2.739 19.625 -99.200 -91.000 TRP 17 1.040 25.933 -6.736 14.704 -99.200 -91.000 TRP6 17 1.020 24.160 -5.790 13.473 -99.200 -91.000 PHE 31 1.000 10.443 -4.684 -1.771 -99.200 -91.000 HIS 40 0.900 2.716 -5.288 0.626 -99.200 -91.000 PHE 41 1.000 7.479 -14.139 4.200 -99.200 -91.000 HIS 44 0.900 1.861 -7.533 5.573 -99.200 -91.000 PHE 48 1.000 5.781 -11.568 14.072 -99.200 -91.000 PHE 49 1.000 12.425 -10.507 12.096 -99.200 -91.000 PHE 59 1.000 14.969 -13.714 33.412 -99.200 -91.000 PHE 71 1.000 25.337 -12.662 26.966 -99.200 -91.000 TYR 72 0.840 20.532 -11.953 31.479 -99.200 -91.000 PHE 74 1.000 27.892 -5.831 24.214 -99.200 -91.000 HIS 82 0.900 20.092 -7.932 17.301 -99.200 -91.000 TYR 86 0.840 14.498 -6.569 12.056 -99.200 -91.000 TYR 93 0.840 13.979 -4.131 1.438 -99.200 -91.000 PHE 104 1.000 5.196 -0.664 12.055 -99.200 -91.000 HIS 105 0.900 -5.428 -1.685 13.148 -99.200 -91.000 TRP 119 1.040 4.522 -19.285 25.201 -99.200 -91.000 TRP6 119 1.020 6.706 -18.390 25.139 -99.200 -91.000 TRP 123 1.040 4.299 -21.067 29.543 -99.200 -91.000 TRP6 123 1.020 3.671 -22.549 31.308 -99.200 -91.000 PHE 130 1.000 16.019 -16.989 37.229 -99.200 -91.000 PHE 145 1.000 10.638 -12.243 16.223 -99.200 -91.000 PHE 149 1.000 16.068 -14.455 13.378 -99.200 -91.000 PHE 153 1.000 19.780 -17.236 7.531 -99.200 -91.000 TRP 154 1.040 12.988 -19.472 -0.450 -99.200 -91.000 TRP6 154 1.020 13.539 -21.750 -0.694 -99.200 -91.000 PHE 155 1.000 13.124 -13.559 -0.268 -99.200 -91.000 HIS 162 0.900 19.065 -4.565 0.033 -99.200 -91.000 PHE 166 1.000 26.744 -8.462 6.485 -99.200 -91.000 HIS 178 0.900 21.141 -12.029 22.426 -99.200 -91.000 PHE 181 1.000 24.131 -15.430 29.651 -99.200 -91.000 TYR 186 0.840 16.971 -25.526 33.124 -99.200 -91.000 PHE 212 1.000 5.030 -15.888 15.805 -99.200 -91.000 TYR 232 0.840 15.100 -23.776 10.903 -99.200 -91.000 PHE 235 1.000 17.624 -29.313 13.486 -99.200 -91.000 PHE 250 1.000 7.848 -33.235 14.769 -99.200 -91.000 HIS 251 0.900 12.733 -37.788 19.620 -99.200 -91.000 PHE 256 1.000 14.230 -25.816 5.290 -99.200 -91.000 TRP 258 1.040 18.735 -24.712 2.354 -99.200 -91.000 TRP6 258 1.020 17.025 -23.274 3.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1iA1 MET 47 HA 0.17 -0.05 0.13 -0.75 4.52 4.01 2p1iA1 MET 47 HB2 0.01 -0.19 0.08 -0.04 2.15 2.02 2p1iA1 MET 47 HB3 -0.07 0.05 0.05 -0.04 2.03 2.02 2p1iA1 MET 47 HG2 -0.02 0.03 -0.14 -0.04 2.63 2.46 2p1iA1 MET 47 HG3 -0.09 -0.05 -0.08 -0.04 2.56 2.30 2p1iA1 MET 47 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.02 2p1iA1 TYR 48 H 0.26 0.07 -0.05 -0.55 8.29 8.02 2p1iA1 TYR 48 HA 0.03 0.29 0.81 -0.75 4.56 4.95 2p1iA1 TYR 48 HB2 0.09 -0.12 0.18 -0.04 3.06 3.16 2p1iA1 TYR 48 HB3 0.06 -0.04 0.15 -0.04 2.98 3.11 2p1iA1 TYR 48 HD2 0.01 -0.13 -0.25 -0.04 7.15 6.74 2p1iA1 TYR 48 HE2 0.00 0.05 -0.03 -0.04 6.85 6.82 2p1iA1 PRO 49 HA 0.21 0.02 0.30 -0.51 4.44 4.45 2p1iA1 PRO 49 HB2 0.10 0.07 -0.08 -0.04 2.28 2.33 2p1iA1 PRO 49 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 2p1iA1 PRO 49 HG2 0.03 0.05 0.02 -0.04 2.03 2.10 2p1iA1 PRO 49 HG3 0.01 0.12 0.00 -0.04 2.03 2.12 2p1iA1 PRO 49 HD2 -0.04 0.23 0.08 -0.04 3.68 3.91 2p1iA1 PRO 49 HD3 0.00 0.19 -0.34 -0.04 3.65 3.47 2p1iA1 GLU 50 H 0.18 0.10 -0.33 -0.55 8.60 8.00 2p1iA1 GLU 50 HA 0.21 0.16 0.58 -0.75 4.29 4.49 2p1iA1 GLU 50 HB2 0.12 0.02 0.03 -0.04 2.09 2.21 2p1iA1 GLU 50 HB3 0.13 0.01 0.05 -0.04 1.99 2.13 2p1iA1 GLU 50 HG2 0.30 0.01 -0.05 -0.04 2.34 2.56 2p1iA1 GLU 50 HG3 0.18 0.01 0.03 -0.04 2.34 2.53 2p1iA1 VAL 51 H 0.22 0.08 -0.02 -0.55 8.24 7.98 2p1iA1 VAL 51 HA 0.25 0.11 0.50 -0.75 4.13 4.22 2p1iA1 VAL 51 HB 0.29 0.16 0.13 -0.04 2.12 2.65 2p1iA1 VAL 51 HG13 0.34 0.00 -0.24 -0.04 0.97 1.03 2p1iA1 VAL 51 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 2p1iA1 TRP 52 H 0.47 0.29 -0.19 -0.55 7.97 7.99 2p1iA1 TRP 52 HA 0.19 0.07 0.47 -0.75 4.62 4.60 2p1iA1 TRP 52 HB2 0.11 -0.04 0.05 -0.04 3.23 3.31 2p1iA1 TRP 52 HB3 0.11 0.12 0.02 -0.04 3.23 3.44 2p1iA1 TRP 52 HD1 0.08 0.06 -0.09 -0.04 7.22 7.22 2p1iA1 TRP 52 HE1 0.06 0.04 -0.02 -0.04 10.20 10.23 2p1iA1 TRP 52 HE3 -0.02 -0.05 0.06 -0.04 7.59 7.54 2p1iA1 TRP 52 HZ2 -0.00 0.03 -0.02 -0.04 7.44 7.41 2p1iA1 TRP 52 HZ3 -0.34 0.00 -0.02 -0.04 7.13 6.73 2p1iA1 TRP 52 HH2 -0.24 0.03 -0.02 -0.04 7.19 6.91 2p1iA1 ASN 53 H 0.32 0.30 -0.42 -0.55 8.53 8.19 2p1iA1 ASN 53 HA 0.04 0.02 0.46 -0.75 4.76 4.52 2p1iA1 ASN 53 HB2 0.15 0.22 0.12 -0.04 2.88 3.32 2p1iA1 ASN 53 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 2p1iA1 ASN 53 HD21 0.15 -0.00 0.04 -0.04 7.03 7.18 2p1iA1 ASN 53 HD22 0.11 -0.04 0.03 -0.04 7.74 7.80 2p1iA1 PHE 54 H 0.46 0.35 -0.28 -0.55 8.34 8.32 2p1iA1 PHE 54 HA 0.11 0.09 0.55 -0.75 4.62 4.62 2p1iA1 PHE 54 HB2 0.06 0.18 0.16 -0.04 3.15 3.51 2p1iA1 PHE 54 HB3 -0.25 -0.03 0.01 -0.04 3.06 2.74 2p1iA1 PHE 54 HD2 0.10 0.18 0.04 -0.04 7.28 7.56 2p1iA1 PHE 54 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.31 2p1iA1 PHE 54 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 2p1iA1 TYR 55 H 0.18 0.32 -0.27 -0.55 8.29 7.97 2p1iA1 TYR 55 HA 0.02 0.07 0.47 -0.75 4.56 4.36 2p1iA1 TYR 55 HB2 -0.10 0.03 0.10 -0.04 3.06 3.05 2p1iA1 TYR 55 HB3 -0.75 0.16 0.22 -0.04 2.98 2.56 2p1iA1 TYR 55 HD2 -0.70 0.02 -0.28 -0.04 7.15 6.15 2p1iA1 TYR 55 HE2 -0.29 0.06 -0.07 -0.04 6.85 6.52 2p1iA1 LYS 56 H -0.28 0.50 -0.02 -0.55 8.42 8.07 2p1iA1 LYS 56 HA -0.39 0.02 0.36 -0.75 4.32 3.55 2p1iA1 LYS 56 HB2 -0.22 0.11 0.15 -0.04 1.87 1.86 2p1iA1 LYS 56 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.65 2p1iA1 LYS 56 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.37 2p1iA1 LYS 56 HG3 -0.07 -0.00 0.05 -0.04 1.46 1.39 2p1iA1 LYS 56 HD2 -0.35 -0.07 -0.09 -0.04 1.69 1.14 2p1iA1 LYS 56 HD3 -1.18 0.03 0.01 -0.04 1.68 0.50 2p1iA1 LYS 56 HE2 0.12 -0.02 -0.03 -0.04 2.99 3.03 2p1iA1 LYS 56 HE3 0.28 0.00 -0.01 -0.04 2.99 3.22 2p1iA1 LYS 57 H -0.12 0.11 -0.84 -0.55 8.42 7.01 2p1iA1 LYS 57 HA -0.07 0.12 0.56 -0.75 4.32 4.18 2p1iA1 LYS 57 HB2 -0.09 0.06 0.06 -0.04 1.87 1.86 2p1iA1 LYS 57 HB3 -0.05 0.04 0.12 -0.04 1.79 1.86 2p1iA1 LYS 57 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.31 2p1iA1 LYS 57 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 2p1iA1 LYS 57 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 2p1iA1 LYS 57 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.53 2p1iA1 LYS 57 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2p1iA1 LYS 57 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2p1iA1 ALA 58 H -0.06 0.39 -0.09 -0.55 8.40 8.09 2p1iA1 ALA 58 HA 0.11 0.10 0.56 -0.75 4.34 4.35 2p1iA1 ALA 58 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2p1iA1 GLU 59 H -0.71 0.79 0.03 -0.55 8.60 8.17 2p1iA1 GLU 59 HA -0.91 0.01 0.43 -0.75 4.29 3.06 2p1iA1 GLU 59 HB2 -1.18 0.27 0.14 -0.04 2.09 1.28 2p1iA1 GLU 59 HB3 -0.46 0.03 0.04 -0.04 1.99 1.56 2p1iA1 GLU 59 HG2 -0.45 -0.02 0.00 -0.04 2.34 1.84 2p1iA1 GLU 59 HG3 -1.03 -0.03 0.02 -0.04 2.34 1.27 2p1iA1 ALA 60 H -0.18 0.40 -0.39 -0.55 8.40 7.69 2p1iA1 ALA 60 HA -0.01 0.01 0.32 -0.75 4.34 3.91 2p1iA1 ALA 60 HB3 -0.03 -0.01 0.16 -0.04 1.41 1.49 2p1iA1 SER 61 H 0.08 0.21 -1.44 -0.55 8.46 6.76 2p1iA1 SER 61 HA 0.11 0.09 0.75 -0.75 4.49 4.69 2p1iA1 SER 61 HB2 0.07 0.01 -0.01 -0.04 3.95 3.98 2p1iA1 SER 61 HB3 0.12 0.05 0.21 -0.04 3.93 4.26 2p1iA1 PHE 62 H 0.29 0.32 -0.11 -0.55 8.34 8.29 2p1iA1 PHE 62 HA 0.14 -0.04 0.45 -0.75 4.62 4.41 2p1iA1 PHE 62 HB2 0.32 0.08 0.26 -0.04 3.15 3.76 2p1iA1 PHE 62 HB3 0.11 -0.01 0.15 -0.04 3.06 3.27 2p1iA1 PHE 62 HD2 -0.00 0.00 -0.10 -0.04 7.28 7.14 2p1iA1 PHE 62 HE2 -0.26 -0.08 -0.10 -0.04 7.38 6.91 2p1iA1 PHE 62 HZ -0.20 -0.06 -0.07 -0.04 7.32 6.96 2p1iA1 TRP 63 H -0.92 0.20 0.27 -0.55 7.97 6.97 2p1iA1 TRP 63 HA -0.17 0.10 0.57 -0.75 4.62 4.37 2p1iA1 TRP 63 HB2 -0.16 -0.07 0.09 -0.04 3.23 3.05 2p1iA1 TRP 63 HB3 -0.12 0.17 -0.08 -0.04 3.23 3.16 2p1iA1 TRP 63 HD1 -0.12 0.35 0.05 -0.04 7.22 7.46 2p1iA1 TRP 63 HE1 -0.02 0.05 -0.06 -0.04 10.20 10.12 2p1iA1 TRP 63 HE3 -0.19 0.13 -0.30 -0.04 7.59 7.18 2p1iA1 TRP 63 HZ2 0.00 -0.01 -0.18 -0.04 7.44 7.22 2p1iA1 TRP 63 HZ3 -0.20 -0.06 -0.23 -0.04 7.13 6.59 2p1iA1 TRP 63 HH2 -0.20 -0.02 -0.09 -0.04 7.19 6.84 2p1iA1 THR 64 H 0.12 0.15 0.17 -0.55 8.28 8.17 2p1iA1 THR 64 HA -0.51 0.30 0.96 -0.75 4.39 4.39 2p1iA1 THR 64 HB -0.11 0.12 -0.07 -0.04 4.32 4.22 2p1iA1 THR 64 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.19 2p1iA1 ALA 65 H -0.11 0.23 0.16 -0.55 8.40 8.13 2p1iA1 ALA 65 HA 0.16 0.12 0.26 -0.75 4.34 4.13 2p1iA1 ALA 65 HB3 -0.04 0.04 0.08 -0.04 1.41 1.44 2p1iA1 GLU 66 H 0.04 0.03 -0.59 -0.55 8.60 7.53 2p1iA1 GLU 66 HA 0.02 0.13 0.65 -0.75 4.29 4.33 2p1iA1 GLU 66 HB2 0.04 0.06 -0.04 -0.04 2.09 2.11 2p1iA1 GLU 66 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2p1iA1 GLU 66 HG2 0.01 -0.18 -0.02 -0.04 2.34 2.11 2p1iA1 GLU 66 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 2p1iA1 GLU 67 H 0.12 0.48 -0.13 -0.55 8.60 8.52 2p1iA1 GLU 67 HA 0.07 0.17 0.51 -0.75 4.29 4.29 2p1iA1 GLU 67 HB2 0.13 0.06 0.10 -0.04 2.09 2.33 2p1iA1 GLU 67 HB3 0.11 0.03 0.14 -0.04 1.99 2.23 2p1iA1 GLU 67 HG2 0.09 0.05 -0.04 -0.04 2.34 2.40 2p1iA1 GLU 67 HG3 0.10 -0.20 -0.05 -0.04 2.34 2.16 2p1iA1 ILE 68 H 0.05 0.10 -0.69 -0.55 8.25 7.17 2p1iA1 ILE 68 HA 0.13 0.14 0.37 -0.75 4.18 4.06 2p1iA1 ILE 68 HB 0.00 0.09 0.08 -0.04 1.89 2.03 2p1iA1 ILE 68 HG12 0.10 -0.10 -0.14 -0.04 1.49 1.32 2p1iA1 ILE 68 HG13 0.09 -0.00 -0.01 -0.04 1.21 1.24 2p1iA1 ILE 68 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 2p1iA1 ILE 68 HD13 -0.32 0.02 -0.15 -0.04 0.88 0.38 2p1iA1 ASP 69 H -0.01 0.12 0.02 -0.55 8.40 7.98 2p1iA1 ASP 69 HA -0.04 0.02 0.37 -0.75 4.63 4.23 2p1iA1 ASP 69 HB2 -0.01 0.16 -0.29 -0.04 2.71 2.53 2p1iA1 ASP 69 HB3 -0.03 -0.10 0.16 -0.04 2.70 2.69 2p1iA1 LEU 70 H -0.12 0.13 -0.01 -0.55 8.37 7.82 2p1iA1 LEU 70 HA -0.43 0.18 0.25 -0.75 4.35 3.59 2p1iA1 LEU 70 HB2 -0.18 0.03 -0.02 -0.04 1.64 1.42 2p1iA1 LEU 70 HB3 -0.38 -0.01 0.06 -0.04 1.64 1.27 2p1iA1 LEU 70 HG -0.16 -0.08 -0.01 -0.04 1.64 1.35 2p1iA1 LEU 70 HD13 -0.19 0.00 -0.13 -0.04 0.93 0.58 2p1iA1 LEU 70 HD23 -0.30 0.03 -0.13 -0.04 0.89 0.45 2p1iA1 SER 71 H -0.07 0.33 -1.32 -0.55 8.46 6.86 2p1iA1 SER 71 HA -0.03 0.01 0.15 -0.75 4.49 3.86 2p1iA1 SER 71 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 2p1iA1 SER 71 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2p1iA1 SER 72 H 0.04 0.17 -0.28 -0.55 8.46 7.84 2p1iA1 SER 72 HA 0.05 0.21 -0.03 -0.75 4.49 3.97 2p1iA1 SER 72 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 2p1iA1 SER 72 HB3 0.03 0.00 0.12 -0.04 3.93 4.05 2p1iA1 ASP 73 H 0.51 0.38 -0.07 -0.55 8.40 8.67 2p1iA1 ASP 73 HA 0.08 0.10 1.11 -0.75 4.63 5.17 2p1iA1 ASP 73 HB2 -0.04 0.03 0.13 -0.04 2.71 2.79 2p1iA1 ASP 73 HB3 -0.27 -0.11 0.27 -0.04 2.70 2.55 2p1iA1 LEU 74 H 0.12 0.26 0.13 -0.55 8.37 8.33 2p1iA1 LEU 74 HA 0.17 0.18 0.77 -0.75 4.35 4.72 2p1iA1 LEU 74 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 2p1iA1 LEU 74 HB3 0.13 0.07 0.06 -0.04 1.64 1.85 2p1iA1 LEU 74 HG 0.03 -0.02 -0.25 -0.04 1.64 1.36 2p1iA1 LEU 74 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2p1iA1 LEU 74 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2p1iA1 LYS 75 H 0.06 0.02 0.21 -0.55 8.42 8.16 2p1iA1 LYS 75 HA 0.03 0.19 0.65 -0.75 4.32 4.45 2p1iA1 LYS 75 HB2 0.01 0.05 0.05 -0.04 1.87 1.93 2p1iA1 LYS 75 HB3 0.02 0.08 0.12 -0.04 1.79 1.97 2p1iA1 LYS 75 HG2 0.03 0.04 0.09 -0.04 1.46 1.57 2p1iA1 LYS 75 HG3 0.04 -0.10 0.17 -0.04 1.46 1.53 2p1iA1 LYS 75 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 2p1iA1 LYS 75 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 2p1iA1 LYS 75 HE2 0.03 0.43 0.21 -0.04 2.99 3.63 2p1iA1 LYS 75 HE3 0.01 -0.02 0.11 -0.04 2.99 3.05 2p1iA1 ASP 76 H -0.00 0.02 -0.07 -0.55 8.40 7.80 2p1iA1 ASP 76 HA -0.03 0.17 0.44 -0.75 4.63 4.45 2p1iA1 ASP 76 HB2 -0.13 0.02 0.08 -0.04 2.71 2.64 2p1iA1 ASP 76 HB3 -0.11 0.06 -0.02 -0.04 2.70 2.59 2p1iA1 PHE 77 H 0.07 0.03 -0.49 -0.55 8.34 7.40 2p1iA1 PHE 77 HA -0.24 0.06 0.43 -0.75 4.62 4.11 2p1iA1 PHE 77 HB2 -0.49 -0.03 0.11 -0.04 3.15 2.70 2p1iA1 PHE 77 HB3 -0.14 0.08 0.13 -0.04 3.06 3.08 2p1iA1 PHE 77 HD2 -0.68 0.02 -0.21 -0.04 7.28 6.37 2p1iA1 PHE 77 HE2 -0.24 -0.02 0.01 -0.04 7.38 7.10 2p1iA1 PHE 77 HZ -0.17 0.01 0.01 -0.04 7.32 7.13 2p1iA1 GLU 78 H 0.10 0.19 -0.48 -0.55 8.60 7.86 2p1iA1 GLU 78 HA 0.12 0.18 0.86 -0.75 4.29 4.70 2p1iA1 GLU 78 HB2 0.05 -0.02 0.11 -0.04 2.09 2.20 2p1iA1 GLU 78 HB3 0.07 -0.03 0.13 -0.04 1.99 2.12 2p1iA1 GLU 78 HG2 0.10 0.48 0.12 -0.04 2.34 3.00 2p1iA1 GLU 78 HG3 0.05 -0.08 0.02 -0.04 2.34 2.30 2p1iA1 LYS 79 H 0.00 0.35 -0.11 -0.55 8.42 8.11 2p1iA1 LYS 79 HA -0.01 0.09 0.83 -0.75 4.32 4.47 2p1iA1 LYS 79 HB2 -0.02 0.00 0.19 -0.04 1.87 2.00 2p1iA1 LYS 79 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 2p1iA1 LYS 79 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 2p1iA1 LYS 79 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2p1iA1 LYS 79 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2p1iA1 LYS 79 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2p1iA1 LYS 79 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2p1iA1 LYS 79 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2p1iA1 LEU 80 H -0.10 0.18 -0.34 -0.55 8.37 7.56 2p1iA1 LEU 80 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 2p1iA1 LEU 80 HB2 -0.34 0.10 0.10 -0.04 1.64 1.46 2p1iA1 LEU 80 HB3 -0.30 -0.02 -0.01 -0.04 1.64 1.27 2p1iA1 LEU 80 HG -0.09 -0.08 0.07 -0.04 1.64 1.49 2p1iA1 LEU 80 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.76 2p1iA1 LEU 80 HD23 -0.57 -0.03 -0.08 -0.04 0.89 0.17 2p1iA1 ASN 81 H -0.07 0.02 0.17 -0.55 8.53 8.10 2p1iA1 ASN 81 HA -0.05 0.38 0.93 -0.75 4.76 5.27 2p1iA1 ASN 81 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.94 2p1iA1 ASN 81 HB3 -0.02 0.14 0.01 -0.04 2.79 2.87 2p1iA1 ASN 81 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2p1iA1 ASN 81 HD22 -0.00 0.10 0.01 -0.04 7.74 7.80 2p1iA1 VAL 82 H -0.02 0.22 0.17 -0.55 8.24 8.06 2p1iA1 VAL 82 HA -0.05 0.12 0.17 -0.75 4.13 3.62 2p1iA1 VAL 82 HB 0.03 0.04 0.15 -0.04 2.12 2.30 2p1iA1 VAL 82 HG13 0.00 0.02 0.10 -0.04 0.97 1.06 2p1iA1 VAL 82 HG23 0.02 0.00 -0.31 -0.04 0.95 0.62 2p1iA1 ASN 83 H 0.01 0.10 -0.13 -0.55 8.53 7.96 2p1iA1 ASN 83 HA 0.08 0.18 0.87 -0.75 4.76 5.13 2p1iA1 ASN 83 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 2p1iA1 ASN 83 HB3 0.05 0.12 0.13 -0.04 2.79 3.05 2p1iA1 ASN 83 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 2p1iA1 ASN 83 HD22 0.06 0.04 0.07 -0.04 7.74 7.87 2p1iA1 GLU 84 H -0.01 0.10 0.05 -0.55 8.60 8.20 2p1iA1 GLU 84 HA 0.14 0.27 0.72 -0.75 4.29 4.66 2p1iA1 GLU 84 HB2 -0.09 0.10 0.09 -0.04 2.09 2.15 2p1iA1 GLU 84 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2p1iA1 GLU 84 HG2 0.06 0.09 -0.04 -0.04 2.34 2.41 2p1iA1 GLU 84 HG3 0.01 -0.14 0.05 -0.04 2.34 2.22 2p1iA1 LYS 85 H -0.17 0.39 0.12 -0.55 8.42 8.21 2p1iA1 LYS 85 HA -0.74 0.08 0.53 -0.75 4.32 3.44 2p1iA1 LYS 85 HB2 -0.22 -0.00 0.06 -0.04 1.87 1.67 2p1iA1 LYS 85 HB3 -0.37 0.03 -0.06 -0.04 1.79 1.35 2p1iA1 LYS 85 HG2 -0.15 -0.01 -0.02 -0.04 1.46 1.24 2p1iA1 LYS 85 HG3 -1.17 -0.00 0.07 -0.04 1.46 0.31 2p1iA1 LYS 85 HD2 -0.23 0.27 -0.04 -0.04 1.69 1.65 2p1iA1 LYS 85 HD3 -0.28 -0.00 -0.34 -0.04 1.68 1.01 2p1iA1 LYS 85 HE2 -0.09 -0.14 -0.27 -0.04 2.99 2.46 2p1iA1 LYS 85 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 2p1iA1 HIS 86 H 0.03 0.21 -0.32 -0.55 8.41 7.79 2p1iA1 HIS 86 HA 0.05 0.11 0.49 -0.75 4.63 4.53 2p1iA1 HIS 86 HB2 0.12 0.07 0.03 -0.04 3.26 3.45 2p1iA1 HIS 86 HB3 0.30 0.05 0.06 -0.04 3.20 3.57 2p1iA1 HIS 86 HD2 0.06 0.04 -0.00 -0.04 6.97 7.02 2p1iA1 HIS 86 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.63 2p1iA1 PHE 87 H 0.25 0.15 -0.61 -0.55 8.34 7.58 2p1iA1 PHE 87 HA 0.14 0.12 0.59 -0.75 4.62 4.71 2p1iA1 PHE 87 HB2 0.09 0.23 0.08 -0.04 3.15 3.51 2p1iA1 PHE 87 HB3 0.11 0.08 0.16 -0.04 3.06 3.37 2p1iA1 PHE 87 HD2 0.15 0.05 -0.18 -0.04 7.28 7.26 2p1iA1 PHE 87 HE2 0.13 0.12 -0.33 -0.04 7.38 7.26 2p1iA1 PHE 87 HZ 0.08 -0.07 -0.08 -0.04 7.32 7.20 2p1iA1 ILE 88 H 0.13 0.43 -0.14 -0.55 8.25 8.13 2p1iA1 ILE 88 HA 0.07 -0.01 0.19 -0.75 4.18 3.69 2p1iA1 ILE 88 HB -0.08 0.17 0.23 -0.04 1.89 2.18 2p1iA1 ILE 88 HG12 -0.15 -0.05 0.04 -0.04 1.49 1.28 2p1iA1 ILE 88 HG13 0.09 -0.05 0.04 -0.04 1.21 1.24 2p1iA1 ILE 88 HG23 0.18 -0.02 -0.17 -0.04 0.93 0.88 2p1iA1 ILE 88 HD13 -0.51 0.02 0.07 -0.04 0.88 0.42 2p1iA1 LYS 89 H 0.07 0.49 -0.13 -0.55 8.42 8.29 2p1iA1 LYS 89 HA 0.10 -0.01 0.15 -0.75 4.32 3.80 2p1iA1 LYS 89 HB2 0.23 -0.00 -0.01 -0.04 1.87 2.05 2p1iA1 LYS 89 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 2p1iA1 LYS 89 HG2 0.19 -0.05 -0.07 -0.04 1.46 1.49 2p1iA1 LYS 89 HG3 0.04 0.24 -0.07 -0.04 1.46 1.63 2p1iA1 LYS 89 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.61 2p1iA1 LYS 89 HD3 0.13 -0.00 -0.08 -0.04 1.68 1.68 2p1iA1 LYS 89 HE2 0.36 0.05 -0.04 -0.04 2.99 3.31 2p1iA1 LYS 89 HE3 -0.23 -0.07 -0.11 -0.04 2.99 2.53 2p1iA1 HIS 90 H 0.05 0.32 -0.63 -0.55 8.41 7.60 2p1iA1 HIS 90 HA -0.04 0.10 0.56 -0.75 4.63 4.50 2p1iA1 HIS 90 HB2 -0.09 0.18 0.17 -0.04 3.26 3.47 2p1iA1 HIS 90 HB3 -0.08 -0.07 0.01 -0.04 3.20 3.01 2p1iA1 HIS 90 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.84 2p1iA1 HIS 90 HE1 -0.19 -0.06 -0.02 -0.04 7.75 7.43 2p1iA1 VAL 91 H -0.14 0.61 -0.02 -0.55 8.24 8.15 2p1iA1 VAL 91 HA -0.15 0.01 0.15 -0.75 4.13 3.39 2p1iA1 VAL 91 HB 0.04 0.04 0.07 -0.04 2.12 2.22 2p1iA1 VAL 91 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.91 2p1iA1 VAL 91 HG23 -0.67 0.08 -0.06 -0.04 0.95 0.26 2p1iA1 LEU 92 H 0.10 0.60 -0.09 -0.55 8.37 8.44 2p1iA1 LEU 92 HA 0.21 -0.02 0.39 -0.75 4.35 4.18 2p1iA1 LEU 92 HB2 0.12 0.13 0.01 -0.04 1.64 1.86 2p1iA1 LEU 92 HB3 0.19 -0.03 0.01 -0.04 1.64 1.77 2p1iA1 LEU 92 HG 0.24 0.20 0.02 -0.04 1.64 2.06 2p1iA1 LEU 92 HD13 0.33 -0.03 -0.14 -0.04 0.93 1.05 2p1iA1 LEU 92 HD23 0.39 -0.03 -0.00 -0.04 0.89 1.20 2p1iA1 ALA 93 H 0.00 0.30 -0.43 -0.55 8.40 7.73 2p1iA1 ALA 93 HA 0.02 0.02 0.48 -0.75 4.34 4.11 2p1iA1 ALA 93 HB3 -0.29 0.04 0.13 -0.04 1.41 1.25 2p1iA1 PHE 94 H 0.10 0.26 -0.56 -0.55 8.34 7.58 2p1iA1 PHE 94 HA -0.04 0.12 0.68 -0.75 4.62 4.63 2p1iA1 PHE 94 HB2 -0.14 0.07 -0.00 -0.04 3.15 3.03 2p1iA1 PHE 94 HB3 -0.26 0.08 0.13 -0.04 3.06 2.96 2p1iA1 PHE 94 HD2 -0.16 0.04 -0.13 -0.04 7.28 6.99 2p1iA1 PHE 94 HE2 -0.60 -0.07 -0.08 -0.04 7.38 6.58 2p1iA1 PHE 94 HZ -2.20 -0.01 -0.06 -0.04 7.32 5.02 2p1iA1 PHE 95 H -0.06 0.56 0.05 -0.55 8.34 8.34 2p1iA1 PHE 95 HA -0.48 -0.04 0.50 -0.75 4.62 3.85 2p1iA1 PHE 95 HB2 -1.03 0.14 0.14 -0.04 3.15 2.35 2p1iA1 PHE 95 HB3 -1.30 -0.05 -0.01 -0.04 3.06 1.65 2p1iA1 PHE 95 HD2 -0.61 0.02 -0.05 -0.04 7.28 6.60 2p1iA1 PHE 95 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 2p1iA1 PHE 95 HZ 0.41 -0.05 -0.21 -0.04 7.32 7.43 2p1iA1 ALA 96 H -0.00 0.29 -0.60 -0.55 8.40 7.54 2p1iA1 ALA 96 HA 0.01 0.06 0.65 -0.75 4.34 4.31 2p1iA1 ALA 96 HB3 0.15 -0.00 0.08 -0.04 1.41 1.60 2p1iA1 ALA 97 H -0.03 0.08 -0.11 -0.55 8.40 7.79 2p1iA1 ALA 97 HA -0.05 0.07 0.55 -0.75 4.34 4.16 2p1iA1 ALA 97 HB3 -0.13 0.04 -0.05 -0.04 1.41 1.24 2p1iA1 SER 98 H -0.05 0.19 0.02 -0.55 8.46 8.07 2p1iA1 SER 98 HA 0.00 0.24 0.71 -0.75 4.49 4.69 2p1iA1 SER 98 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2p1iA1 SER 98 HB3 0.14 0.03 0.11 -0.04 3.93 4.17 2p1iA1 GLU 104 HA 0.00 -0.11 0.38 -0.75 4.29 3.81 2p1iA1 GLU 104 HB2 0.04 0.11 0.52 -0.04 2.09 2.71 2p1iA1 GLU 104 HB3 0.06 -0.12 -0.27 -0.04 1.99 1.62 2p1iA1 GLU 104 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 2p1iA1 GLU 104 HG3 0.05 -0.05 0.02 -0.04 2.34 2.33 2p1iA1 ASN 105 H -0.01 0.14 0.12 -0.55 8.53 8.24 2p1iA1 ASN 105 HA -0.01 0.08 0.81 -0.75 4.76 4.89 2p1iA1 ASN 105 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 2p1iA1 ASN 105 HB3 -0.03 0.04 0.12 -0.04 2.79 2.87 2p1iA1 ASN 105 HD21 -0.05 -0.02 -0.18 -0.04 7.03 6.74 2p1iA1 ASN 105 HD22 -0.04 0.07 -0.06 -0.04 7.74 7.67 2p1iA1 LEU 106 H -0.03 -0.02 0.08 -0.55 8.37 7.86 2p1iA1 LEU 106 HA -0.12 0.18 0.72 -0.75 4.35 4.37 2p1iA1 LEU 106 HB2 0.03 0.18 -0.41 -0.04 1.64 1.39 2p1iA1 LEU 106 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 2p1iA1 LEU 106 HG 0.09 0.07 -0.04 -0.04 1.64 1.73 2p1iA1 LEU 106 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 2p1iA1 LEU 106 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.71 2p1iA1 ALA 107 H 0.02 0.29 0.15 -0.55 8.40 8.31 2p1iA1 ALA 107 HA -0.12 0.10 0.41 -0.75 4.34 3.97 2p1iA1 ALA 107 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 2p1iA1 SER 108 H -0.04 0.02 -0.30 -0.55 8.46 7.59 2p1iA1 SER 108 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2p1iA1 SER 108 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 2p1iA1 SER 108 HB3 -0.03 0.07 -0.08 -0.04 3.93 3.85 2p1iA1 LYS 109 H -0.15 0.35 -0.35 -0.55 8.42 7.72 2p1iA1 LYS 109 HA -0.09 0.14 0.74 -0.75 4.32 4.37 2p1iA1 LYS 109 HB2 -0.31 0.14 0.11 -0.04 1.87 1.76 2p1iA1 LYS 109 HB3 -0.25 -0.01 0.05 -0.04 1.79 1.54 2p1iA1 LYS 109 HG2 -0.09 -0.06 -0.13 -0.04 1.46 1.14 2p1iA1 LYS 109 HG3 -0.12 0.06 -0.07 -0.04 1.46 1.29 2p1iA1 LYS 109 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.61 2p1iA1 LYS 109 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 2p1iA1 LYS 109 HE2 -0.06 0.05 0.01 -0.04 2.99 2.95 2p1iA1 LYS 109 HE3 -0.11 -0.01 0.05 -0.04 2.99 2.87 2p1iA1 PHE 110 H -0.22 0.28 -0.11 -0.55 8.34 7.74 2p1iA1 PHE 110 HA -0.04 0.10 0.89 -0.75 4.62 4.82 2p1iA1 PHE 110 HB2 -0.70 0.03 0.11 -0.04 3.15 2.55 2p1iA1 PHE 110 HB3 -0.37 -0.02 0.07 -0.04 3.06 2.69 2p1iA1 PHE 110 HD2 0.03 0.01 -0.03 -0.04 7.28 7.24 2p1iA1 PHE 110 HE2 0.25 0.02 -0.09 -0.04 7.38 7.52 2p1iA1 PHE 110 HZ 0.02 -0.11 -0.22 -0.04 7.32 6.97 2p1iA1 LEU 111 H -0.03 0.50 -0.06 -0.55 8.37 8.24 2p1iA1 LEU 111 HA 0.22 0.00 0.44 -0.75 4.35 4.25 2p1iA1 LEU 111 HB2 0.04 0.06 0.20 -0.04 1.64 1.90 2p1iA1 LEU 111 HB3 0.06 0.06 0.02 -0.04 1.64 1.74 2p1iA1 LEU 111 HG 0.21 -0.08 -0.07 -0.04 1.64 1.66 2p1iA1 LEU 111 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2p1iA1 LEU 111 HD23 0.14 0.01 0.06 -0.04 0.89 1.06 2p1iA1 ARG 112 H 0.03 0.26 -0.31 -0.55 8.46 7.89 2p1iA1 ARG 112 HA 0.04 0.16 0.60 -0.75 4.34 4.38 2p1iA1 ARG 112 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2p1iA1 ARG 112 HB3 0.02 -0.04 0.02 -0.04 1.80 1.75 2p1iA1 ARG 112 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 2p1iA1 ARG 112 HG3 0.00 0.08 0.03 -0.04 1.67 1.74 2p1iA1 ARG 112 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2p1iA1 ARG 112 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2p1iA1 GLU 113 H 0.08 0.13 -0.35 -0.55 8.60 7.91 2p1iA1 GLU 113 HA -0.03 0.09 0.53 -0.75 4.29 4.12 2p1iA1 GLU 113 HB2 0.21 0.06 0.22 -0.04 2.09 2.55 2p1iA1 GLU 113 HB3 -0.20 -0.07 -0.01 -0.04 1.99 1.67 2p1iA1 GLU 113 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.20 2p1iA1 GLU 113 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 2p1iA1 VAL 114 H 0.08 0.37 0.07 -0.55 8.24 8.21 2p1iA1 VAL 114 HA -0.10 -0.02 0.41 -0.75 4.13 3.66 2p1iA1 VAL 114 HB 0.29 0.10 0.14 -0.04 2.12 2.60 2p1iA1 VAL 114 HG13 0.08 -0.07 -0.08 -0.04 0.97 0.85 2p1iA1 VAL 114 HG23 0.19 -0.01 0.04 -0.04 0.95 1.13 2p1iA1 GLU 115 H -0.06 0.17 0.25 -0.55 8.60 8.42 2p1iA1 GLU 115 HA -0.00 0.18 0.41 -0.75 4.29 4.12 2p1iA1 GLU 115 HB2 -0.03 -0.05 0.22 -0.04 2.09 2.19 2p1iA1 GLU 115 HB3 -0.02 -0.04 0.21 -0.04 1.99 2.10 2p1iA1 GLU 115 HG2 -0.05 0.35 0.20 -0.04 2.34 2.80 2p1iA1 GLU 115 HG3 -0.03 -0.07 0.12 -0.04 2.34 2.31 2p1iA1 ILE 116 H -0.02 0.38 -0.44 -0.55 8.25 7.61 2p1iA1 ILE 116 HA -0.11 0.25 1.04 -0.75 4.18 4.61 2p1iA1 ILE 116 HB -0.46 -0.15 -0.03 -0.04 1.89 1.20 2p1iA1 ILE 116 HG12 -0.25 0.09 -0.16 -0.04 1.49 1.13 2p1iA1 ILE 116 HG13 -0.12 -0.02 -0.06 -0.04 1.21 0.97 2p1iA1 ILE 116 HG23 -0.55 0.05 -0.03 -0.04 0.93 0.36 2p1iA1 ILE 116 HD13 -0.40 0.00 -0.03 -0.04 0.88 0.42 2p1iA1 ILE 117 H -0.04 0.28 0.11 -0.55 8.25 8.05 2p1iA1 ILE 117 HA 0.03 0.10 0.24 -0.75 4.18 3.79 2p1iA1 ILE 117 HB -0.02 -0.03 0.15 -0.04 1.89 1.94 2p1iA1 ILE 117 HG12 -0.01 0.05 0.04 -0.04 1.49 1.53 2p1iA1 ILE 117 HG13 0.00 0.02 0.05 -0.04 1.21 1.24 2p1iA1 ILE 117 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2p1iA1 ILE 117 HD13 -0.01 0.02 0.08 -0.04 0.88 0.92 2p1iA1 GLU 118 H 0.02 0.10 -0.13 -0.55 8.60 8.05 2p1iA1 GLU 118 HA 0.38 0.08 0.40 -0.75 4.29 4.38 2p1iA1 GLU 118 HB2 0.13 0.04 -0.02 -0.04 2.09 2.21 2p1iA1 GLU 118 HB3 0.41 0.00 -0.01 -0.04 1.99 2.35 2p1iA1 GLU 118 HG2 0.19 -0.08 0.01 -0.04 2.34 2.42 2p1iA1 GLU 118 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 2p1iA1 ALA 119 H 0.05 0.76 -0.16 -0.55 8.40 8.51 2p1iA1 ALA 119 HA 0.18 0.11 0.68 -0.75 4.34 4.55 2p1iA1 ALA 119 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 2p1iA1 LYS 120 H 0.11 0.38 0.02 -0.55 8.42 8.38 2p1iA1 LYS 120 HA 0.29 0.04 0.54 -0.75 4.32 4.43 2p1iA1 LYS 120 HB2 0.09 0.02 0.06 -0.04 1.87 2.00 2p1iA1 LYS 120 HB3 0.13 -0.01 0.08 -0.04 1.79 1.95 2p1iA1 LYS 120 HG2 0.13 0.31 0.09 -0.04 1.46 1.95 2p1iA1 LYS 120 HG3 0.09 -0.07 -0.11 -0.04 1.46 1.32 2p1iA1 LYS 120 HD2 0.04 -0.15 -0.14 -0.04 1.69 1.39 2p1iA1 LYS 120 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 2p1iA1 LYS 120 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 2p1iA1 LYS 120 HE3 0.06 0.30 -0.07 -0.04 2.99 3.23 2p1iA1 LYS 121 H 0.10 0.56 -0.26 -0.55 8.42 8.27 2p1iA1 LYS 121 HA 0.08 0.01 0.39 -0.75 4.32 4.05 2p1iA1 LYS 121 HB2 0.06 0.15 0.13 -0.04 1.87 2.17 2p1iA1 LYS 121 HB3 -0.50 -0.00 -0.00 -0.04 1.79 1.24 2p1iA1 LYS 121 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 2p1iA1 LYS 121 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2p1iA1 LYS 121 HD2 0.18 -0.03 -0.08 -0.04 1.69 1.72 2p1iA1 LYS 121 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2p1iA1 LYS 121 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.96 2p1iA1 LYS 121 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 2p1iA1 PHE 122 H 0.16 0.28 -0.22 -0.55 8.34 8.01 2p1iA1 PHE 122 HA 0.16 0.02 0.42 -0.75 4.62 4.47 2p1iA1 PHE 122 HB2 -0.19 0.04 0.12 -0.04 3.15 3.08 2p1iA1 PHE 122 HB3 -0.72 0.07 0.12 -0.04 3.06 2.49 2p1iA1 PHE 122 HD2 -0.56 -0.04 -0.35 -0.04 7.28 6.30 2p1iA1 PHE 122 HE2 -0.08 0.12 -0.07 -0.04 7.38 7.31 2p1iA1 PHE 122 HZ 0.24 0.02 -0.16 -0.04 7.32 7.38 2p1iA1 TYR 123 H 0.10 0.59 -0.13 -0.55 8.29 8.30 2p1iA1 TYR 123 HA 0.05 0.03 0.46 -0.75 4.56 4.35 2p1iA1 TYR 123 HB2 0.15 0.10 0.15 -0.04 3.06 3.41 2p1iA1 TYR 123 HB3 0.13 -0.09 -0.01 -0.04 2.98 2.97 2p1iA1 TYR 123 HD2 0.22 0.01 -0.10 -0.04 7.15 7.23 2p1iA1 TYR 123 HE2 0.33 0.01 -0.06 -0.04 6.85 7.09 2p1iA1 SER 124 H 0.19 0.83 0.06 -0.55 8.46 8.99 2p1iA1 SER 124 HA 0.08 -0.04 0.49 -0.75 4.49 4.27 2p1iA1 SER 124 HB2 0.07 -0.05 0.09 -0.04 3.95 4.02 2p1iA1 SER 124 HB3 0.11 0.06 0.11 -0.04 3.93 4.18 2p1iA1 PHE 125 H 0.18 0.46 -0.41 -0.55 8.34 8.01 2p1iA1 PHE 125 HA -0.06 0.01 0.60 -0.75 4.62 4.41 2p1iA1 PHE 125 HB2 0.05 0.07 0.11 -0.04 3.15 3.34 2p1iA1 PHE 125 HB3 -0.30 0.11 0.10 -0.04 3.06 2.93 2p1iA1 PHE 125 HD2 -0.21 0.02 -0.05 -0.04 7.28 6.99 2p1iA1 PHE 125 HE2 -0.17 0.09 -0.15 -0.04 7.38 7.11 2p1iA1 PHE 125 HZ 0.18 0.06 0.06 -0.04 7.32 7.58 2p1iA1 GLN 126 H -0.08 0.34 -0.31 -0.55 8.47 7.87 2p1iA1 GLN 126 HA -0.28 0.05 0.47 -0.75 4.36 3.85 2p1iA1 GLN 126 HB2 -0.13 0.13 0.26 -0.04 2.15 2.36 2p1iA1 GLN 126 HB3 0.00 0.05 0.24 -0.04 2.02 2.27 2p1iA1 GLN 126 HG2 -0.06 -0.09 -0.10 -0.04 2.40 2.11 2p1iA1 GLN 126 HG3 -0.55 -0.00 0.03 -0.04 2.39 1.83 2p1iA1 GLN 126 HE21 0.37 0.03 -0.00 -0.04 6.97 7.32 2p1iA1 GLN 126 HE22 0.12 -0.03 -0.01 -0.04 7.69 7.73 2p1iA1 ILE 127 H -0.05 0.45 -0.00 -0.55 8.25 8.09 2p1iA1 ILE 127 HA -0.06 0.03 0.52 -0.75 4.18 3.92 2p1iA1 ILE 127 HB -0.03 0.14 0.12 -0.04 1.89 2.07 2p1iA1 ILE 127 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.51 2p1iA1 ILE 127 HG13 0.01 -0.03 0.07 -0.04 1.21 1.21 2p1iA1 ILE 127 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 2p1iA1 ILE 127 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2p1iA1 ALA 128 H -0.21 0.30 -0.31 -0.55 8.40 7.63 2p1iA1 ALA 128 HA -0.17 0.05 0.54 -0.75 4.34 4.00 2p1iA1 ALA 128 HB3 -0.30 0.03 0.10 -0.04 1.41 1.20 2p1iA1 VAL 129 H -0.52 0.50 0.02 -0.55 8.24 7.68 2p1iA1 VAL 129 HA -0.63 -0.00 0.52 -0.75 4.13 3.27 2p1iA1 VAL 129 HB -0.29 0.13 0.19 -0.04 2.12 2.11 2p1iA1 VAL 129 HG13 -0.23 -0.01 -0.02 -0.04 0.97 0.67 2p1iA1 VAL 129 HG23 -0.53 0.01 0.09 -0.04 0.95 0.48 2p1iA1 GLU 130 H -0.26 0.44 -0.41 -0.55 8.60 7.82 2p1iA1 GLU 130 HA -0.35 0.02 0.44 -0.75 4.29 3.64 2p1iA1 GLU 130 HB2 -0.06 0.30 0.17 -0.04 2.09 2.47 2p1iA1 GLU 130 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 2p1iA1 GLU 130 HG2 0.14 0.02 0.01 -0.04 2.34 2.46 2p1iA1 GLU 130 HG3 0.26 -0.03 0.05 -0.04 2.34 2.58 2p1iA1 ASN 131 H -0.19 0.56 -0.04 -0.55 8.53 8.31 2p1iA1 ASN 131 HA -0.09 0.05 0.76 -0.75 4.76 4.72 2p1iA1 ASN 131 HB2 -0.15 0.18 0.28 -0.04 2.88 3.15 2p1iA1 ASN 131 HB3 -0.11 -0.09 0.07 -0.04 2.79 2.62 2p1iA1 ASN 131 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.90 2p1iA1 ASN 131 HD22 -0.08 -0.04 0.01 -0.04 7.74 7.59 2p1iA1 ILE 132 H -0.36 0.56 -0.04 -0.55 8.25 7.86 2p1iA1 ILE 132 HA -0.29 -0.04 0.64 -0.75 4.18 3.73 2p1iA1 ILE 132 HB -0.83 0.19 0.20 -0.04 1.89 1.40 2p1iA1 ILE 132 HG12 -0.32 -0.13 0.09 -0.04 1.49 1.09 2p1iA1 ILE 132 HG13 -0.34 0.16 0.10 -0.04 1.21 1.10 2p1iA1 ILE 132 HG23 -0.98 0.02 0.02 -0.04 0.93 -0.05 2p1iA1 ILE 132 HD13 -0.52 0.01 0.03 -0.04 0.88 0.35 2p1iA1 HIS 133 H -0.50 0.50 -0.14 -0.55 8.41 7.72 2p1iA1 HIS 133 HA -0.16 -0.01 0.51 -0.75 4.63 4.21 2p1iA1 HIS 133 HB2 0.03 0.13 0.11 -0.04 3.26 3.50 2p1iA1 HIS 133 HB3 -0.03 -0.07 0.04 -0.04 3.20 3.09 2p1iA1 HIS 133 HD2 0.13 -0.07 -0.07 -0.04 6.97 6.91 2p1iA1 HIS 133 HE1 0.15 -0.03 -0.08 -0.04 7.75 7.74 2p1iA1 SER 134 H -0.02 0.46 -0.24 -0.55 8.46 8.11 2p1iA1 SER 134 HA 0.21 0.03 0.30 -0.75 4.49 4.27 2p1iA1 SER 134 HB2 0.02 0.16 0.26 -0.04 3.95 4.35 2p1iA1 SER 134 HB3 -0.01 0.08 0.19 -0.04 3.93 4.15 2p1iA1 GLU 135 H -0.07 0.52 -0.11 -0.55 8.60 8.40 2p1iA1 GLU 135 HA -0.01 0.03 0.42 -0.75 4.29 3.98 2p1iA1 GLU 135 HB2 -0.07 0.03 0.11 -0.04 2.09 2.13 2p1iA1 GLU 135 HB3 -0.11 0.10 0.18 -0.04 1.99 2.11 2p1iA1 GLU 135 HG2 -0.06 -0.02 -0.37 -0.04 2.34 1.85 2p1iA1 GLU 135 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 2p1iA1 THR 136 H -0.09 0.54 -0.16 -0.55 8.28 8.02 2p1iA1 THR 136 HA -0.05 -0.04 0.43 -0.75 4.39 3.98 2p1iA1 THR 136 HB -0.26 0.32 0.12 -0.04 4.32 4.47 2p1iA1 THR 136 HG23 -0.16 -0.04 -0.07 -0.04 1.22 0.90 2p1iA1 TYR 137 H 0.01 0.46 -0.36 -0.55 8.29 7.85 2p1iA1 TYR 137 HA 0.00 0.00 0.54 -0.75 4.56 4.35 2p1iA1 TYR 137 HB2 0.03 0.23 0.13 -0.04 3.06 3.41 2p1iA1 TYR 137 HB3 0.08 0.02 -0.05 -0.04 2.98 2.99 2p1iA1 TYR 137 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 2p1iA1 TYR 137 HE2 -0.27 -0.02 -0.05 -0.04 6.85 6.47 2p1iA1 SER 138 H 0.12 0.44 0.01 -0.55 8.46 8.48 2p1iA1 SER 138 HA 0.11 0.06 0.46 -0.75 4.49 4.37 2p1iA1 SER 138 HB2 0.05 0.07 0.12 -0.04 3.95 4.15 2p1iA1 SER 138 HB3 0.02 0.02 0.16 -0.04 3.93 4.10 2p1iA1 LEU 139 H 0.01 0.83 -0.04 -0.55 8.37 8.61 2p1iA1 LEU 139 HA -0.03 0.05 0.58 -0.75 4.35 4.20 2p1iA1 LEU 139 HB2 -0.03 0.17 0.16 -0.04 1.64 1.91 2p1iA1 LEU 139 HB3 -0.06 0.04 0.01 -0.04 1.64 1.58 2p1iA1 LEU 139 HG -0.06 -0.05 0.02 -0.04 1.64 1.50 2p1iA1 LEU 139 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2p1iA1 LEU 139 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 2p1iA1 LEU 140 H -0.01 0.47 -0.22 -0.55 8.37 8.07 2p1iA1 LEU 140 HA -0.22 -0.01 0.61 -0.75 4.35 3.97 2p1iA1 LEU 140 HB2 0.07 0.15 0.31 -0.04 1.64 2.12 2p1iA1 LEU 140 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 2p1iA1 LEU 140 HG -0.00 -0.09 0.07 -0.04 1.64 1.57 2p1iA1 LEU 140 HD13 -0.17 0.00 -0.01 -0.04 0.93 0.71 2p1iA1 LEU 140 HD23 -0.05 0.08 0.01 -0.04 0.89 0.88 2p1iA1 ILE 141 H 0.08 1.02 0.08 -0.55 8.25 8.88 2p1iA1 ILE 141 HA 0.05 -0.06 0.45 -0.75 4.18 3.86 2p1iA1 ILE 141 HB 0.13 0.11 0.15 -0.04 1.89 2.23 2p1iA1 ILE 141 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 2p1iA1 ILE 141 HG13 0.12 -0.14 -0.05 -0.04 1.21 1.10 2p1iA1 ILE 141 HG23 0.13 -0.00 -0.12 -0.04 0.93 0.90 2p1iA1 ILE 141 HD13 0.20 0.13 -0.18 -0.04 0.88 0.98 2p1iA1 ASP 142 H -0.01 0.30 -0.71 -0.55 8.40 7.43 2p1iA1 ASP 142 HA -0.00 0.07 0.35 -0.75 4.63 4.29 2p1iA1 ASP 142 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 2p1iA1 ASP 142 HB3 -0.05 0.30 0.12 -0.04 2.70 3.04 2p1iA1 ASN 143 H -0.14 0.34 -0.23 -0.55 8.53 7.94 2p1iA1 ASN 143 HA -0.09 0.16 0.88 -0.75 4.76 4.95 2p1iA1 ASN 143 HB2 -0.21 0.10 0.13 -0.04 2.88 2.86 2p1iA1 ASN 143 HB3 -0.31 -0.04 -0.01 -0.04 2.79 2.39 2p1iA1 ASN 143 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.81 2p1iA1 ASN 143 HD22 -0.11 0.02 -0.05 -0.04 7.74 7.55 2p1iA1 TYR 144 H -0.28 0.53 0.13 -0.55 8.29 8.12 2p1iA1 TYR 144 HA -0.47 0.09 0.68 -0.75 4.56 4.10 2p1iA1 TYR 144 HB2 -0.08 0.05 -0.01 -0.04 3.06 2.98 2p1iA1 TYR 144 HB3 -0.57 -0.02 0.04 -0.04 2.98 2.39 2p1iA1 TYR 144 HD2 -0.12 0.03 -0.03 -0.04 7.15 6.99 2p1iA1 TYR 144 HE2 0.17 0.04 0.07 -0.04 6.85 7.09 2p1iA1 ILE 145 H -0.02 0.32 -0.36 -0.55 8.25 7.64 2p1iA1 ILE 145 HA -0.01 0.12 0.79 -0.75 4.18 4.33 2p1iA1 ILE 145 HB 0.01 0.25 0.15 -0.04 1.89 2.26 2p1iA1 ILE 145 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.37 2p1iA1 ILE 145 HG13 0.07 -0.17 -0.34 -0.04 1.21 0.73 2p1iA1 ILE 145 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 2p1iA1 ILE 145 HD13 0.00 0.01 0.02 -0.04 0.88 0.86 2p1iA1 LYS 146 H -0.05 0.21 -0.61 -0.55 8.42 7.41 2p1iA1 LYS 146 HA -0.02 0.34 0.15 -0.75 4.32 4.04 2p1iA1 LYS 146 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.80 2p1iA1 LYS 146 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.64 2p1iA1 LYS 146 HG2 -0.04 0.12 0.17 -0.04 1.46 1.66 2p1iA1 LYS 146 HG3 -0.05 0.29 0.12 -0.04 1.46 1.77 2p1iA1 LYS 146 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2p1iA1 LYS 146 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2p1iA1 LYS 146 HE2 -0.02 0.07 0.03 -0.04 2.99 3.03 2p1iA1 LYS 146 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2p1iA1 ASP 147 H 0.00 0.04 -0.08 -0.55 8.40 7.82 2p1iA1 ASP 147 HA 0.01 0.26 0.91 -0.75 4.63 5.05 2p1iA1 ASP 147 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 2p1iA1 ASP 147 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 2p1iA1 GLU 148 H 0.02 0.17 0.20 -0.55 8.60 8.44 2p1iA1 GLU 148 HA 0.04 0.15 0.19 -0.75 4.29 3.91 2p1iA1 GLU 148 HB2 0.02 0.09 0.14 -0.04 2.09 2.31 2p1iA1 GLU 148 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 2p1iA1 GLU 148 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 2p1iA1 GLU 148 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 2p1iA1 LYS 149 H 0.02 0.08 -0.31 -0.55 8.42 7.66 2p1iA1 LYS 149 HA 0.02 0.08 0.43 -0.75 4.32 4.10 2p1iA1 GLU 150 H 0.02 0.38 -0.13 -0.55 8.60 8.33 2p1iA1 GLU 150 HA 0.01 0.07 0.22 -0.75 4.29 3.84 2p1iA1 ARG 151 H 0.03 0.20 -0.14 -0.55 8.46 7.99 2p1iA1 ARG 151 HA -0.03 0.10 0.34 -0.75 4.34 4.00 2p1iA1 ARG 151 HB2 0.08 0.11 0.02 -0.04 1.90 2.06 2p1iA1 ARG 151 HB3 0.11 0.01 0.08 -0.04 1.80 1.95 2p1iA1 ARG 151 HG2 0.49 -0.04 -0.32 -0.04 1.67 1.76 2p1iA1 ARG 151 HG3 0.29 0.04 -0.05 -0.04 1.67 1.91 2p1iA1 ARG 151 HD2 0.21 0.01 -0.06 -0.04 3.22 3.34 2p1iA1 ARG 151 HD3 0.11 0.00 -0.04 -0.04 3.22 3.25 2p1iA1 LEU 152 H 0.09 0.36 -0.23 -0.55 8.37 8.04 2p1iA1 LEU 152 HA 0.27 0.07 0.53 -0.75 4.35 4.46 2p1iA1 LEU 152 HB2 0.08 0.17 0.12 -0.04 1.64 1.97 2p1iA1 LEU 152 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 2p1iA1 LEU 152 HG 0.13 0.02 0.02 -0.04 1.64 1.76 2p1iA1 LEU 152 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 2p1iA1 LEU 152 HD23 0.16 -0.00 0.04 -0.04 0.89 1.04 2p1iA1 ASN 153 H 0.03 0.33 -0.18 -0.55 8.53 8.16 2p1iA1 ASN 153 HA 0.03 -0.02 0.21 -0.75 4.76 4.22 2p1iA1 ASN 153 HB2 0.01 0.25 0.20 -0.04 2.88 3.30 2p1iA1 ASN 153 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 2p1iA1 ASN 153 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 2p1iA1 ASN 153 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2p1iA1 LEU 154 H 0.02 -0.16 -2.20 -0.55 8.37 5.49 2p1iA1 LEU 154 HA -0.01 0.05 0.39 -0.75 4.35 4.03 2p1iA1 LEU 154 HB2 -0.12 -0.08 -0.18 -0.04 1.64 1.22 2p1iA1 LEU 154 HB3 -0.16 0.35 -0.07 -0.04 1.64 1.72 2p1iA1 LEU 154 HG -0.30 -0.06 -0.00 -0.04 1.64 1.23 2p1iA1 LEU 154 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.47 2p1iA1 LEU 154 HD23 -0.53 0.02 -0.10 -0.04 0.89 0.25 2p1iA1 PHE 155 H 0.12 0.19 0.24 -0.55 8.34 8.35 2p1iA1 PHE 155 HA 0.03 0.29 1.14 -0.75 4.62 5.33 2p1iA1 PHE 155 HB2 0.03 -0.06 0.24 -0.04 3.15 3.31 2p1iA1 PHE 155 HB3 0.02 -0.03 0.08 -0.04 3.06 3.09 2p1iA1 PHE 155 HD2 0.01 -0.08 0.01 -0.04 7.28 7.18 2p1iA1 PHE 155 HE2 0.00 0.11 0.07 -0.04 7.38 7.52 2p1iA1 PHE 155 HZ 0.01 -0.06 0.02 -0.04 7.32 7.25 2p1iA1 HIS 156 H 0.23 0.33 0.09 -0.55 8.41 8.52 2p1iA1 HIS 156 HA 0.08 0.09 0.58 -0.75 4.63 4.62 2p1iA1 HIS 156 HB2 0.05 -0.01 0.08 -0.04 3.26 3.34 2p1iA1 HIS 156 HB3 0.05 0.08 -0.02 -0.04 3.20 3.26 2p1iA1 HIS 156 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2p1iA1 HIS 156 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 2p1iA1 ALA 157 H 0.17 0.07 -0.33 -0.55 8.40 7.76 2p1iA1 ALA 157 HA 0.19 0.04 0.28 -0.75 4.34 4.10 2p1iA1 ALA 157 HB3 0.11 0.09 0.11 -0.04 1.41 1.68 2p1iA1 ILE 158 H 0.09 0.14 -1.06 -0.55 8.25 6.87 2p1iA1 ILE 158 HA 0.06 0.16 0.63 -0.75 4.18 4.28 2p1iA1 ILE 158 HB 0.11 0.05 0.10 -0.04 1.89 2.10 2p1iA1 ILE 158 HG12 0.14 -0.07 -0.15 -0.04 1.49 1.36 2p1iA1 ILE 158 HG13 0.08 0.10 -0.14 -0.04 1.21 1.20 2p1iA1 ILE 158 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 2p1iA1 ILE 158 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.72 2p1iA1 GLU 159 H 0.02 0.24 0.04 -0.55 8.60 8.36 2p1iA1 GLU 159 HA -0.05 -0.03 0.44 -0.75 4.29 3.90 2p1iA1 GLU 159 HB2 -0.35 0.15 0.03 -0.04 2.09 1.89 2p1iA1 GLU 159 HB3 -0.17 -0.07 0.04 -0.04 1.99 1.74 2p1iA1 GLU 159 HG2 -0.01 0.28 0.34 -0.04 2.34 2.90 2p1iA1 GLU 159 HG3 -0.14 -0.12 0.14 -0.04 2.34 2.17 2p1iA1 ASN 160 H -0.09 0.29 -0.61 -0.55 8.53 7.56 2p1iA1 ASN 160 HA -0.02 0.04 0.93 -0.75 4.76 4.96 2p1iA1 ASN 160 HB2 0.02 -0.06 0.06 -0.04 2.88 2.86 2p1iA1 ASN 160 HB3 -0.03 -0.05 -0.03 -0.04 2.79 2.64 2p1iA1 ASN 160 HD21 0.08 -0.03 0.07 -0.04 7.03 7.11 2p1iA1 ASN 160 HD22 0.04 -0.04 0.08 -0.04 7.74 7.78 2p1iA1 ILE 161 H 0.01 0.21 -0.14 -0.55 8.25 7.78 2p1iA1 ILE 161 HA 0.01 0.13 0.70 -0.75 4.18 4.27 2p1iA1 ILE 161 HB 0.04 0.32 0.02 -0.04 1.89 2.23 2p1iA1 ILE 161 HG12 0.01 0.43 0.04 -0.04 1.49 1.94 2p1iA1 ILE 161 HG13 0.00 -0.11 0.08 -0.04 1.21 1.15 2p1iA1 ILE 161 HG23 0.04 -0.08 0.01 -0.04 0.93 0.85 2p1iA1 ILE 161 HD13 -0.03 -0.05 0.20 -0.04 0.88 0.96 2p1iA1 PRO 162 HA 0.03 -0.02 0.29 -0.51 4.44 4.24 2p1iA1 PRO 162 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 2p1iA1 PRO 162 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 2p1iA1 PRO 162 HG2 0.01 0.08 0.08 -0.04 2.03 2.17 2p1iA1 PRO 162 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2p1iA1 PRO 162 HD2 0.01 0.15 0.19 -0.04 3.68 3.98 2p1iA1 PRO 162 HD3 0.01 0.28 0.13 -0.04 3.65 4.03 2p1iA1 ALA 163 H 0.06 0.14 -0.52 -0.55 8.40 7.53 2p1iA1 ALA 163 HA 0.26 0.04 0.51 -0.75 4.34 4.40 2p1iA1 ALA 163 HB3 0.07 0.06 -0.00 -0.04 1.41 1.49 2p1iA1 ILE 164 H 0.06 1.17 0.10 -0.55 8.25 9.04 2p1iA1 ILE 164 HA 0.02 0.01 0.63 -0.75 4.18 4.08 2p1iA1 ILE 164 HB 0.02 0.19 0.12 -0.04 1.89 2.17 2p1iA1 ILE 164 HG12 -0.05 0.05 -0.11 -0.04 1.49 1.34 2p1iA1 ILE 164 HG13 -0.12 -0.04 -0.03 -0.04 1.21 0.98 2p1iA1 ILE 164 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2p1iA1 ILE 164 HD13 0.04 -0.00 -0.21 -0.04 0.88 0.67 2p1iA1 LYS 165 H 0.05 0.16 -0.13 -0.55 8.42 7.94 2p1iA1 LYS 165 HA 0.03 0.05 0.51 -0.75 4.32 4.16 2p1iA1 LYS 165 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 2p1iA1 LYS 165 HB3 0.03 -0.07 0.14 -0.04 1.79 1.86 2p1iA1 LYS 165 HG2 0.05 0.41 0.23 -0.04 1.46 2.11 2p1iA1 LYS 165 HG3 0.04 -0.04 -0.18 -0.04 1.46 1.24 2p1iA1 LYS 165 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 2p1iA1 LYS 165 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 2p1iA1 LYS 165 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 2p1iA1 LYS 165 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2p1iA1 ASN 166 H 0.10 0.59 -0.18 -0.55 8.53 8.50 2p1iA1 ASN 166 HA 0.09 0.01 0.32 -0.75 4.76 4.43 2p1iA1 ASN 166 HB2 0.16 0.11 0.17 -0.04 2.88 3.29 2p1iA1 ASN 166 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 2p1iA1 ASN 166 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 2p1iA1 ASN 166 HD22 0.06 -0.00 0.01 -0.04 7.74 7.77 2p1iA1 LYS 167 H 0.19 0.64 -0.03 -0.55 8.42 8.67 2p1iA1 LYS 167 HA 0.21 -0.03 0.39 -0.75 4.32 4.13 2p1iA1 LYS 167 HB2 0.19 0.23 0.20 -0.04 1.87 2.45 2p1iA1 LYS 167 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 2p1iA1 LYS 167 HG2 0.06 -0.00 -0.05 -0.04 1.46 1.43 2p1iA1 LYS 167 HG3 0.16 -0.07 0.04 -0.04 1.46 1.55 2p1iA1 LYS 167 HD2 -0.34 -0.00 -0.03 -0.04 1.69 1.29 2p1iA1 LYS 167 HD3 -0.29 0.04 -0.04 -0.04 1.68 1.35 2p1iA1 LYS 167 HE2 -0.73 -0.00 -0.02 -0.04 2.99 2.19 2p1iA1 LYS 167 HE3 -0.21 0.00 -0.01 -0.04 2.99 2.73 2p1iA1 ALA 168 H 0.09 0.70 -0.18 -0.55 8.40 8.46 2p1iA1 ALA 168 HA 0.09 0.05 0.58 -0.75 4.34 4.31 2p1iA1 ALA 168 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2p1iA1 LEU 169 H 0.08 0.57 0.01 -0.55 8.37 8.49 2p1iA1 LEU 169 HA 0.02 0.01 0.43 -0.75 4.35 4.06 2p1iA1 LEU 169 HB2 0.08 0.21 0.21 -0.04 1.64 2.10 2p1iA1 LEU 169 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.57 2p1iA1 LEU 169 HG 0.02 -0.05 0.09 -0.04 1.64 1.67 2p1iA1 LEU 169 HD13 0.03 0.08 0.01 -0.04 0.93 1.01 2p1iA1 LEU 169 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 2p1iA1 TRP 170 H 0.30 0.55 -0.26 -0.55 7.97 8.01 2p1iA1 TRP 170 HA -0.02 0.01 0.49 -0.75 4.62 4.34 2p1iA1 TRP 170 HB2 0.07 0.07 0.06 -0.04 3.23 3.39 2p1iA1 TRP 170 HB3 0.08 0.15 0.06 -0.04 3.23 3.48 2p1iA1 TRP 170 HD1 0.25 -0.01 -0.06 -0.04 7.22 7.36 2p1iA1 TRP 170 HE1 0.26 0.09 0.00 -0.04 10.20 10.51 2p1iA1 TRP 170 HE3 0.09 0.14 -0.10 -0.04 7.59 7.68 2p1iA1 TRP 170 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2p1iA1 TRP 170 HZ3 0.08 -0.00 -0.03 -0.04 7.13 7.13 2p1iA1 TRP 170 HH2 0.04 0.24 0.09 -0.04 7.19 7.52 2p1iA1 ALA 171 H 0.24 0.40 -0.22 -0.55 8.40 8.27 2p1iA1 ALA 171 HA -0.13 -0.13 0.44 -0.75 4.34 3.76 2p1iA1 ALA 171 HB3 0.11 0.03 0.13 -0.04 1.41 1.63 2p1iA1 ALA 172 H -0.03 0.39 -0.32 -0.55 8.40 7.89 2p1iA1 ALA 172 HA -0.08 0.12 0.45 -0.75 4.34 4.07 2p1iA1 ALA 172 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 2p1iA1 LYS 173 H -0.27 0.23 -0.27 -0.55 8.42 7.55 2p1iA1 LYS 173 HA -0.39 0.07 0.50 -0.75 4.32 3.75 2p1iA1 TRP 174 H -0.49 0.42 0.01 -0.55 7.97 7.36 2p1iA1 TRP 174 HA -0.20 0.14 0.98 -0.75 4.62 4.78 2p1iA1 TRP 174 HB2 -0.80 0.01 0.07 -0.04 3.23 2.47 2p1iA1 TRP 174 HB3 -0.31 -0.09 0.01 -0.04 3.23 2.80 2p1iA1 TRP 174 HD1 -1.40 0.06 0.01 -0.04 7.22 5.85 2p1iA1 TRP 174 HE1 0.13 0.01 -0.06 -0.04 10.20 10.23 2p1iA1 TRP 174 HE3 -0.10 -0.01 0.01 -0.04 7.59 7.44 2p1iA1 TRP 174 HZ2 0.03 -0.01 -0.10 -0.04 7.44 7.32 2p1iA1 TRP 174 HZ3 -0.03 -0.04 -0.01 -0.04 7.13 7.01 2p1iA1 TRP 174 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 2p1iA1 ILE 175 H -0.25 0.12 0.03 -0.55 8.25 7.61 2p1iA1 ILE 175 HA -0.05 -0.01 0.42 -0.75 4.18 3.79 2p1iA1 ILE 175 HB -0.10 0.09 0.11 -0.04 1.89 1.95 2p1iA1 ILE 175 HG12 -0.09 -0.02 -0.13 -0.04 1.49 1.21 2p1iA1 ILE 175 HG13 -0.37 -0.01 -0.04 -0.04 1.21 0.74 2p1iA1 ILE 175 HG23 -0.06 0.02 0.09 -0.04 0.93 0.94 2p1iA1 ILE 175 HD13 0.08 0.00 -0.21 -0.04 0.88 0.71 2p1iA1 ASN 176 H -0.08 0.02 0.10 -0.55 8.53 8.02 2p1iA1 ASN 176 HA -0.06 -0.06 0.39 -0.75 4.76 4.28 2p1iA1 ASN 176 HB2 -0.05 0.13 -0.13 -0.04 2.88 2.79 2p1iA1 ASN 176 HB3 -0.05 -0.01 0.20 -0.04 2.79 2.89 2p1iA1 ASN 176 HD21 -0.03 0.04 0.07 -0.04 7.03 7.07 2p1iA1 ASN 176 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 2p1iA1 ASP 177 H -0.02 -0.04 -0.25 -0.55 8.40 7.54 2p1iA1 ASP 177 HA -0.04 0.27 0.82 -0.75 4.63 4.93 2p1iA1 ASP 177 HB2 -0.03 0.25 -0.49 -0.04 2.71 2.40 2p1iA1 ASP 177 HB3 0.01 -0.30 -0.13 -0.04 2.70 2.24 2p1iA1 THR 178 H -0.01 0.24 -0.03 -0.55 8.28 7.94 2p1iA1 THR 178 HA 0.02 0.14 0.77 -0.75 4.39 4.58 2p1iA1 THR 178 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 2p1iA1 THR 178 HG23 -0.00 0.00 -0.29 -0.04 1.22 0.89 2p1iA1 ASN 179 H 0.05 0.06 -0.09 -0.55 8.53 8.00 2p1iA1 ASN 179 HA 0.04 0.19 -0.03 -0.75 4.76 4.21 2p1iA1 ASN 179 HB2 0.03 0.14 0.22 -0.04 2.88 3.22 2p1iA1 ASN 179 HB3 0.06 -0.03 0.13 -0.04 2.79 2.91 2p1iA1 ASN 179 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 2p1iA1 ASN 179 HD22 0.07 0.01 0.00 -0.04 7.74 7.78 2p1iA1 SER 180 H 0.09 0.21 0.15 -0.55 8.46 8.37 2p1iA1 SER 180 HA 0.11 0.27 1.04 -0.75 4.49 5.16 2p1iA1 SER 180 HB2 0.08 -0.00 0.10 -0.04 3.95 4.09 2p1iA1 SER 180 HB3 0.08 -0.15 0.04 -0.04 3.93 3.86 2p1iA1 PHE 181 H 0.24 0.25 0.18 -0.55 8.34 8.45 2p1iA1 PHE 181 HA 0.13 0.15 0.52 -0.75 4.62 4.66 2p1iA1 PHE 181 HB2 0.07 0.09 0.10 -0.04 3.15 3.37 2p1iA1 PHE 181 HB3 0.04 -0.01 0.14 -0.04 3.06 3.19 2p1iA1 PHE 181 HD2 0.14 0.00 -0.02 -0.04 7.28 7.36 2p1iA1 PHE 181 HE2 -0.56 0.03 -0.05 -0.04 7.38 6.75 2p1iA1 PHE 181 HZ -0.29 0.02 -0.05 -0.04 7.32 6.96 2p1iA1 ALA 182 H 0.11 0.11 -0.00 -0.55 8.40 8.07 2p1iA1 ALA 182 HA -0.22 0.12 0.38 -0.75 4.34 3.87 2p1iA1 ALA 182 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 2p1iA1 GLU 183 H 0.01 0.05 -0.31 -0.55 8.60 7.81 2p1iA1 GLU 183 HA -0.12 0.03 0.38 -0.75 4.29 3.82 2p1iA1 GLU 183 HB2 0.08 0.07 0.12 -0.04 2.09 2.32 2p1iA1 GLU 183 HB3 0.09 0.09 0.05 -0.04 1.99 2.18 2p1iA1 GLU 183 HG2 -0.08 0.01 0.01 -0.04 2.34 2.23 2p1iA1 GLU 183 HG3 0.01 -0.09 0.01 -0.04 2.34 2.22 2p1iA1 ARG 184 H 0.02 0.26 -0.40 -0.55 8.46 7.79 2p1iA1 ARG 184 HA 0.07 0.07 0.13 -0.75 4.34 3.85 2p1iA1 ARG 184 HB2 0.37 0.13 0.19 -0.04 1.90 2.56 2p1iA1 ARG 184 HB3 0.40 -0.07 0.03 -0.04 1.80 2.12 2p1iA1 ARG 184 HG2 0.10 0.09 0.04 -0.04 1.67 1.86 2p1iA1 ARG 184 HG3 0.18 0.29 0.17 -0.04 1.67 2.26 2p1iA1 ARG 184 HD2 0.06 -0.07 0.01 -0.04 3.22 3.18 2p1iA1 ARG 184 HD3 0.10 0.07 -0.03 -0.04 3.22 3.32 2p1iA1 ILE 185 H -0.33 0.49 -0.03 -0.55 8.25 7.83 2p1iA1 ILE 185 HA 0.00 0.01 0.43 -0.75 4.18 3.87 2p1iA1 ILE 185 HB -0.30 0.10 -0.02 -0.04 1.89 1.62 2p1iA1 ILE 185 HG12 -0.98 -0.05 -0.01 -0.04 1.49 0.41 2p1iA1 ILE 185 HG13 -1.21 0.10 0.09 -0.04 1.21 0.15 2p1iA1 ILE 185 HG23 -0.16 -0.01 0.05 -0.04 0.93 0.76 2p1iA1 ILE 185 HD13 -0.84 -0.01 -0.11 -0.04 0.88 -0.11 2p1iA1 VAL 186 H -0.18 0.40 -0.30 -0.55 8.24 7.61 2p1iA1 VAL 186 HA -0.22 0.07 0.40 -0.75 4.13 3.63 2p1iA1 VAL 186 HB -0.23 0.07 0.14 -0.04 2.12 2.05 2p1iA1 VAL 186 HG13 -0.24 -0.03 -0.10 -0.04 0.97 0.56 2p1iA1 VAL 186 HG23 -0.44 0.08 0.01 -0.04 0.95 0.56 2p1iA1 ALA 187 H -0.10 0.69 0.03 -0.55 8.40 8.48 2p1iA1 ALA 187 HA 0.15 0.01 0.41 -0.75 4.34 4.16 2p1iA1 ALA 187 HB3 -0.26 0.01 0.03 -0.04 1.41 1.16 2p1iA1 ASN 188 H 0.10 0.81 -0.18 -0.55 8.53 8.72 2p1iA1 ASN 188 HA 0.22 -0.02 0.57 -0.75 4.76 4.77 2p1iA1 ASN 188 HB2 0.33 0.16 0.14 -0.04 2.88 3.47 2p1iA1 ASN 188 HB3 0.19 0.21 0.13 -0.04 2.79 3.28 2p1iA1 ASN 188 HD21 0.42 -0.07 -0.07 -0.04 7.03 7.27 2p1iA1 ASN 188 HD22 0.37 0.02 -0.04 -0.04 7.74 8.06 2p1iA1 ALA 189 H 0.07 0.67 -0.09 -0.55 8.40 8.50 2p1iA1 ALA 189 HA 0.15 0.05 0.43 -0.75 4.34 4.21 2p1iA1 ALA 189 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2p1iA1 CYS 190 H 0.16 0.38 -0.49 -0.55 8.50 8.01 2p1iA1 CYS 190 HA 0.04 0.05 0.67 -0.75 4.58 4.59 2p1iA1 CYS 190 HB2 0.47 0.22 0.10 -0.04 2.97 3.72 2p1iA1 CYS 190 HB3 -0.01 -0.12 0.02 -0.04 2.97 2.83 2p1iA1 VAL 191 H 0.27 0.41 -0.14 -0.55 8.24 8.24 2p1iA1 VAL 191 HA 0.16 -0.03 0.43 -0.75 4.13 3.94 2p1iA1 VAL 191 HB 0.26 0.12 0.17 -0.04 2.12 2.62 2p1iA1 VAL 191 HG13 0.25 -0.02 0.02 -0.04 0.97 1.17 2p1iA1 VAL 191 HG23 0.47 0.14 0.13 -0.04 0.95 1.65 2p1iA1 GLU 192 H 0.22 0.41 -0.27 -0.55 8.60 8.40 2p1iA1 GLU 192 HA 0.30 0.11 0.42 -0.75 4.29 4.36 2p1iA1 GLU 192 HB2 0.27 0.06 -0.00 -0.04 2.09 2.38 2p1iA1 GLU 192 HB3 0.35 0.01 0.10 -0.04 1.99 2.41 2p1iA1 GLU 192 HG2 0.30 -0.07 -0.11 -0.04 2.34 2.42 2p1iA1 GLU 192 HG3 0.32 -0.02 -0.05 -0.04 2.34 2.56 2p1iA1 GLY 193 H 0.13 0.10 -0.78 -0.55 8.43 7.34 2p1iA1 GLY 193 HA2 0.13 0.11 0.75 -0.51 4.01 4.49 2p1iA1 GLY 193 HA3 0.07 0.17 0.22 -0.51 4.01 3.96 2p1iA1 ILE 194 H 0.01 0.52 0.24 -0.55 8.25 8.47 2p1iA1 ILE 194 HA -0.08 0.09 0.79 -0.75 4.18 4.22 2p1iA1 ILE 194 HB -0.14 0.10 0.17 -0.04 1.89 1.98 2p1iA1 ILE 194 HG12 -0.15 -0.05 -0.05 -0.04 1.49 1.21 2p1iA1 ILE 194 HG13 -0.09 0.02 -0.20 -0.04 1.21 0.90 2p1iA1 ILE 194 HG23 -0.23 -0.04 -0.23 -0.04 0.93 0.39 2p1iA1 ILE 194 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.74 2p1iA1 LEU 195 H -0.05 0.52 0.25 -0.55 8.37 8.55 2p1iA1 LEU 195 HA -0.17 -0.02 0.70 -0.75 4.35 4.12 2p1iA1 LEU 195 HB2 -0.06 0.28 0.24 -0.04 1.64 2.06 2p1iA1 LEU 195 HB3 -0.30 -0.05 0.11 -0.04 1.64 1.35 2p1iA1 LEU 195 HG -0.21 0.05 0.05 -0.04 1.64 1.49 2p1iA1 LEU 195 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 2p1iA1 LEU 195 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.50 2p1iA1 PHE 196 H -0.14 0.11 0.20 -0.55 8.34 7.96 2p1iA1 PHE 196 HA -0.01 -0.08 0.39 -0.75 4.62 4.16 2p1iA1 PHE 196 HB2 -0.36 0.27 0.13 -0.04 3.15 3.15 2p1iA1 PHE 196 HB3 -0.45 -0.08 0.10 -0.04 3.06 2.59 2p1iA1 PHE 196 HD2 -0.08 0.03 -0.06 -0.04 7.28 7.13 2p1iA1 PHE 196 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.22 2p1iA1 PHE 196 HZ -0.24 0.02 0.02 -0.04 7.32 7.08 2p1iA1 SER 197 H 0.04 0.44 -0.90 -0.55 8.46 7.49 2p1iA1 SER 197 HA 0.35 0.09 0.37 -0.75 4.49 4.54 2p1iA1 SER 197 HB2 0.04 0.31 0.03 -0.04 3.95 4.29 2p1iA1 SER 197 HB3 0.07 -0.14 -0.01 -0.04 3.93 3.82 2p1iA1 GLY 198 H 0.11 0.15 -0.22 -0.55 8.43 7.92 2p1iA1 GLY 198 HA2 0.28 0.10 0.46 -0.51 4.01 4.34 2p1iA1 GLY 198 HA3 0.13 0.02 0.26 -0.51 4.01 3.91 2p1iA1 SER 199 H 0.19 0.14 -0.19 -0.55 8.46 8.05 2p1iA1 SER 199 HA 0.28 0.04 0.18 -0.75 4.49 4.24 2p1iA1 SER 199 HB2 0.15 0.01 0.16 -0.04 3.95 4.23 2p1iA1 SER 199 HB3 0.20 0.04 -0.06 -0.04 3.93 4.08 2p1iA1 PHE 200 H 0.46 0.54 -0.25 -0.55 8.34 8.55 2p1iA1 PHE 200 HA 0.42 0.03 0.40 -0.75 4.62 4.72 2p1iA1 PHE 200 HB2 0.43 0.10 0.10 -0.04 3.15 3.74 2p1iA1 PHE 200 HB3 0.52 -0.00 -0.08 -0.04 3.06 3.46 2p1iA1 PHE 200 HD2 0.41 -0.01 -0.11 -0.04 7.28 7.52 2p1iA1 PHE 200 HE2 0.08 0.03 -0.11 -0.04 7.38 7.33 2p1iA1 PHE 200 HZ 0.15 0.02 -0.14 -0.04 7.32 7.31 2p1iA1 CYS 201 H 0.51 0.45 -0.16 -0.55 8.50 8.75 2p1iA1 CYS 201 HA 0.44 0.03 0.44 -0.75 4.58 4.73 2p1iA1 CYS 201 HB2 -0.22 0.09 0.13 -0.04 2.97 2.92 2p1iA1 CYS 201 HB3 0.11 0.08 0.17 -0.04 2.97 3.30 2p1iA1 ALA 202 H 0.34 0.48 -0.25 -0.55 8.40 8.42 2p1iA1 ALA 202 HA 0.17 0.00 0.36 -0.75 4.34 4.12 2p1iA1 ALA 202 HB3 0.25 -0.00 0.07 -0.04 1.41 1.69 2p1iA1 ILE 203 H 0.44 0.43 -0.27 -0.55 8.25 8.30 2p1iA1 ILE 203 HA 0.54 0.07 0.66 -0.75 4.18 4.70 2p1iA1 ILE 203 HB 0.15 0.12 0.12 -0.04 1.89 2.25 2p1iA1 ILE 203 HG12 0.33 -0.06 -0.01 -0.04 1.49 1.71 2p1iA1 ILE 203 HG13 0.47 -0.03 -0.07 -0.04 1.21 1.53 2p1iA1 ILE 203 HG23 0.09 0.02 -0.12 -0.04 0.93 0.88 2p1iA1 ILE 203 HD13 0.52 0.05 -0.00 -0.04 0.88 1.40 2p1iA1 PHE 204 H 0.46 0.48 -0.12 -0.55 8.34 8.60 2p1iA1 PHE 204 HA 0.13 -0.04 0.55 -0.75 4.62 4.51 2p1iA1 PHE 204 HB2 0.30 0.31 0.21 -0.04 3.15 3.94 2p1iA1 PHE 204 HB3 0.28 -0.05 0.06 -0.04 3.06 3.30 2p1iA1 PHE 204 HD2 0.18 0.08 -0.01 -0.04 7.28 7.49 2p1iA1 PHE 204 HE2 0.07 -0.04 -0.09 -0.04 7.38 7.28 2p1iA1 PHE 204 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 2p1iA1 TRP 205 H 0.36 0.34 -0.45 -0.55 7.97 7.68 2p1iA1 TRP 205 HA -0.50 0.04 0.42 -0.75 4.62 3.83 2p1iA1 TRP 205 HB2 -0.18 -0.02 0.03 -0.04 3.23 3.02 2p1iA1 TRP 205 HB3 -0.46 0.21 -0.00 -0.04 3.23 2.93 2p1iA1 TRP 205 HD1 -0.77 0.08 -0.15 -0.04 7.22 6.34 2p1iA1 TRP 205 HE1 -0.28 0.09 0.07 -0.04 10.20 10.04 2p1iA1 TRP 205 HE3 -0.87 0.02 -0.07 -0.04 7.59 6.63 2p1iA1 TRP 205 HZ2 -0.15 0.14 -0.11 -0.04 7.44 7.28 2p1iA1 TRP 205 HZ3 -0.12 -0.01 -0.05 -0.04 7.13 6.91 2p1iA1 TRP 205 HH2 -0.08 -0.00 -0.04 -0.04 7.19 7.03 2p1iA1 PHE 206 H 0.14 0.38 -0.39 -0.55 8.34 7.92 2p1iA1 PHE 206 HA -0.14 0.16 0.88 -0.75 4.62 4.76 2p1iA1 PHE 206 HB2 0.04 0.12 0.10 -0.04 3.15 3.37 2p1iA1 PHE 206 HB3 -0.03 -0.09 -0.07 -0.04 3.06 2.83 2p1iA1 PHE 206 HD2 0.06 -0.00 0.06 -0.04 7.28 7.35 2p1iA1 PHE 206 HE2 0.13 -0.02 0.01 -0.04 7.38 7.45 2p1iA1 PHE 206 HZ 0.07 -0.03 0.09 -0.04 7.32 7.41 2p1iA1 LYS 207 H 0.10 0.37 0.03 -0.55 8.42 8.37 2p1iA1 LYS 207 HA 0.02 0.03 0.61 -0.75 4.32 4.22 2p1iA1 LYS 207 HB2 0.03 -0.05 0.13 -0.04 1.87 1.93 2p1iA1 LYS 207 HB3 0.13 0.15 0.18 -0.04 1.79 2.20 2p1iA1 LYS 207 HG2 0.05 0.03 -0.21 -0.04 1.46 1.28 2p1iA1 LYS 207 HG3 0.04 -0.08 0.03 -0.04 1.46 1.41 2p1iA1 LYS 207 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 2p1iA1 LYS 207 HD3 0.32 0.03 -0.03 -0.04 1.68 1.96 2p1iA1 LYS 207 HE2 0.09 -0.06 -0.06 -0.04 2.99 2.92 2p1iA1 LYS 207 HE3 0.19 0.02 -0.03 -0.04 2.99 3.14 2p1iA1 LYS 208 H -0.21 0.52 -0.25 -0.55 8.42 7.93 2p1iA1 LYS 208 HA -0.20 0.08 0.59 -0.75 4.32 4.04 2p1iA1 LYS 208 HB2 -0.49 -0.04 0.13 -0.04 1.87 1.43 2p1iA1 LYS 208 HB3 -0.47 -0.01 0.07 -0.04 1.79 1.33 2p1iA1 LYS 208 HG2 -1.24 -0.05 0.00 -0.04 1.46 0.14 2p1iA1 LYS 208 HG3 -0.94 0.19 -0.01 -0.04 1.46 0.66 2p1iA1 LYS 208 HD2 -1.60 0.00 -0.04 -0.04 1.69 0.01 2p1iA1 LYS 208 HD3 -0.77 0.01 -0.10 -0.04 1.68 0.78 2p1iA1 LYS 208 HE2 -1.30 -0.04 -0.02 -0.04 2.99 1.60 2p1iA1 LYS 208 HE3 -0.60 -0.02 -0.01 -0.04 2.99 2.32 2p1iA1 GLN 209 H -0.23 0.28 -0.69 -0.55 8.47 7.28 2p1iA1 GLN 209 HA -0.24 0.14 0.70 -0.75 4.36 4.20 2p1iA1 GLN 209 HB2 -0.13 0.04 0.09 -0.04 2.15 2.11 2p1iA1 GLN 209 HB3 -0.15 -0.05 0.12 -0.04 2.02 1.89 2p1iA1 GLN 209 HG2 -0.45 -0.02 -0.04 -0.04 2.40 1.85 2p1iA1 GLN 209 HG3 -0.66 0.17 -0.02 -0.04 2.39 1.84 2p1iA1 GLN 209 HE21 -0.38 0.02 0.03 -0.04 6.97 6.60 2p1iA1 GLN 209 HE22 -1.06 0.29 0.04 -0.04 7.69 6.91 2p1iA1 ASN 210 H -0.10 0.33 -0.36 -0.55 8.53 7.85 2p1iA1 ASN 210 HA -0.04 0.02 0.33 -0.75 4.76 4.31 2p1iA1 ASN 210 HB2 -0.06 0.08 0.03 -0.04 2.88 2.89 2p1iA1 ASN 210 HB3 -0.05 -0.08 0.15 -0.04 2.79 2.78 2p1iA1 ASN 210 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.95 2p1iA1 ASN 210 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.62 2p1iA1 LYS 211 H -0.01 0.47 -0.08 -0.55 8.42 8.24 2p1iA1 LYS 211 HA -0.04 0.11 0.76 -0.75 4.32 4.41 2p1iA1 LYS 211 HB2 0.07 0.07 -0.06 -0.04 1.87 1.90 2p1iA1 LYS 211 HB3 -0.05 -0.11 -0.01 -0.04 1.79 1.58 2p1iA1 LYS 211 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 2p1iA1 LYS 211 HG3 -0.04 0.28 -0.37 -0.04 1.46 1.29 2p1iA1 LYS 211 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2p1iA1 LYS 211 HD3 0.09 -0.06 -0.04 -0.04 1.68 1.62 2p1iA1 LYS 211 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2p1iA1 LYS 211 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 2p1iA1 LEU 212 H -0.13 0.14 0.12 -0.55 8.37 7.95 2p1iA1 LEU 212 HA -0.49 0.10 0.39 -0.75 4.35 3.60 2p1iA1 LEU 212 HB2 -0.03 0.10 -0.05 -0.04 1.64 1.62 2p1iA1 LEU 212 HB3 -0.04 -0.03 0.14 -0.04 1.64 1.68 2p1iA1 LEU 212 HG -0.19 -0.10 -0.22 -0.04 1.64 1.09 2p1iA1 LEU 212 HD13 -0.61 0.03 -0.06 -0.04 0.93 0.25 2p1iA1 LEU 212 HD23 -0.31 0.01 -0.01 -0.04 0.89 0.54 2p1iA1 HIS 213 H 0.06 0.19 -0.24 -0.55 8.41 7.88 2p1iA1 HIS 213 HA 0.01 0.14 0.33 -0.75 4.63 4.35 2p1iA1 HIS 213 HB2 0.02 0.09 0.06 -0.04 3.26 3.39 2p1iA1 HIS 213 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 2p1iA1 HIS 213 HD2 0.11 -0.51 -0.71 -0.04 6.97 5.82 2p1iA1 HIS 213 HE1 0.25 0.04 -0.14 -0.04 7.75 7.85 2p1iA1 GLY 214 H 0.16 0.08 0.44 -0.55 8.43 8.56 2p1iA1 GLY 214 HA2 0.19 -0.24 0.50 -0.51 4.01 3.94 2p1iA1 GLY 214 HA3 0.10 0.41 0.61 -0.51 4.01 4.62 2p1iA1 LEU 215 H 0.54 0.29 -0.50 -0.55 8.37 8.15 2p1iA1 LEU 215 HA 0.13 0.13 0.64 -0.75 4.35 4.49 2p1iA1 LEU 215 HB2 0.46 0.01 0.13 -0.04 1.64 2.19 2p1iA1 LEU 215 HB3 0.18 0.10 0.15 -0.04 1.64 2.03 2p1iA1 LEU 215 HG 0.17 -0.01 -0.12 -0.04 1.64 1.64 2p1iA1 LEU 215 HD13 0.26 -0.00 0.07 -0.04 0.93 1.22 2p1iA1 LEU 215 HD23 0.20 0.01 0.01 -0.04 0.89 1.07 2p1iA1 THR 216 H 0.12 0.33 0.26 -0.55 8.28 8.44 2p1iA1 THR 216 HA -0.08 0.22 0.53 -0.75 4.39 4.30 2p1iA1 THR 216 HB -0.04 0.02 0.04 -0.04 4.32 4.29 2p1iA1 THR 216 HG23 0.10 0.08 -0.07 -0.04 1.22 1.30 2p1iA1 PHE 217 H 0.12 -0.14 0.14 -0.55 8.34 7.92 2p1iA1 PHE 217 HA -0.15 0.19 0.52 -0.75 4.62 4.43 2p1iA1 PHE 217 HB2 -0.08 0.00 0.10 -0.04 3.15 3.13 2p1iA1 PHE 217 HB3 -0.11 -0.03 0.14 -0.04 3.06 3.02 2p1iA1 PHE 217 HD2 -0.14 0.01 0.02 -0.04 7.28 7.13 2p1iA1 PHE 217 HE2 -0.15 0.11 -0.01 -0.04 7.38 7.29 2p1iA1 PHE 217 HZ -0.17 0.03 -0.01 -0.04 7.32 7.13 2p1iA1 SER 218 H -0.14 0.17 -0.25 -0.55 8.46 7.69 2p1iA1 SER 218 HA -0.72 0.10 0.52 -0.75 4.49 3.63 2p1iA1 SER 218 HB2 -0.26 -0.03 0.04 -0.04 3.95 3.66 2p1iA1 SER 218 HB3 -0.21 0.17 0.18 -0.04 3.93 4.02 2p1iA1 ASN 219 H -0.22 0.38 -0.26 -0.55 8.53 7.88 2p1iA1 ASN 219 HA -0.34 -0.00 0.31 -0.75 4.76 3.98 2p1iA1 ASN 219 HB2 -0.16 0.27 0.20 -0.04 2.88 3.16 2p1iA1 ASN 219 HB3 -0.33 0.16 0.03 -0.04 2.79 2.61 2p1iA1 ASN 219 HD21 -2.11 0.00 -0.15 -0.04 7.03 4.73 2p1iA1 ASN 219 HD22 -1.26 0.12 -0.30 -0.04 7.74 6.25 2p1iA1 GLU 220 H -0.33 0.17 -0.86 -0.55 8.60 7.03 2p1iA1 GLU 220 HA -0.10 0.01 0.46 -0.75 4.29 3.91 2p1iA1 GLU 220 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2p1iA1 GLU 220 HB3 -0.22 0.16 0.18 -0.04 1.99 2.07 2p1iA1 GLU 220 HG2 -0.23 0.04 -0.36 -0.04 2.34 1.75 2p1iA1 GLU 220 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.16 2p1iA1 LEU 221 H -0.61 0.54 -0.00 -0.55 8.37 7.75 2p1iA1 LEU 221 HA -0.41 0.07 0.40 -0.75 4.35 3.65 2p1iA1 LEU 221 HB2 -1.35 0.02 0.15 -0.04 1.64 0.42 2p1iA1 LEU 221 HB3 -1.49 -0.01 0.00 -0.04 1.64 0.10 2p1iA1 LEU 221 HG -1.23 0.13 0.11 -0.04 1.64 0.61 2p1iA1 LEU 221 HD13 -1.86 -0.03 -0.03 -0.04 0.93 -1.03 2p1iA1 LEU 221 HD23 -0.67 0.00 0.00 -0.04 0.89 0.19 2p1iA1 ILE 222 H -0.41 0.62 -0.10 -0.55 8.25 7.81 2p1iA1 ILE 222 HA -0.34 0.06 0.43 -0.75 4.18 3.58 2p1iA1 ILE 222 HB -0.43 0.03 -0.01 -0.04 1.89 1.44 2p1iA1 ILE 222 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 2p1iA1 ILE 222 HG13 -0.24 0.10 -0.10 -0.04 1.21 0.94 2p1iA1 ILE 222 HG23 -0.54 -0.00 -0.08 -0.04 0.93 0.27 2p1iA1 ILE 222 HD13 -0.46 -0.01 -0.12 -0.04 0.88 0.25 2p1iA1 SER 223 H -0.45 0.62 -0.15 -0.55 8.46 7.92 2p1iA1 SER 223 HA -0.29 0.02 0.36 -0.75 4.49 3.83 2p1iA1 SER 223 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 2p1iA1 SER 223 HB3 -1.32 -0.06 0.04 -0.04 3.93 2.55 2p1iA1 ARG 224 H -0.09 0.52 -0.18 -0.55 8.46 8.16 2p1iA1 ARG 224 HA 0.04 0.00 0.46 -0.75 4.34 4.09 2p1iA1 ARG 224 HB2 -0.01 0.07 0.18 -0.04 1.90 2.10 2p1iA1 ARG 224 HB3 -0.05 0.11 0.15 -0.04 1.80 1.97 2p1iA1 ARG 224 HG2 0.04 -0.06 0.00 -0.04 1.67 1.61 2p1iA1 ARG 224 HG3 0.03 -0.05 0.05 -0.04 1.67 1.67 2p1iA1 ARG 224 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2p1iA1 ARG 224 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2p1iA1 ASP 225 H -0.03 0.48 -0.36 -0.55 8.40 7.95 2p1iA1 ASP 225 HA 0.08 0.02 0.48 -0.75 4.63 4.46 2p1iA1 ASP 225 HB2 0.05 0.15 0.28 -0.04 2.71 3.15 2p1iA1 ASP 225 HB3 0.22 -0.10 -0.00 -0.04 2.70 2.78 2p1iA1 GLU 226 H -0.04 0.78 0.11 -0.55 8.60 8.91 2p1iA1 GLU 226 HA -0.17 -0.06 0.43 -0.75 4.29 3.74 2p1iA1 GLU 226 HB2 0.27 0.05 0.10 -0.04 2.09 2.46 2p1iA1 GLU 226 HB3 0.35 0.03 -0.00 -0.04 1.99 2.33 2p1iA1 GLU 226 HG2 0.11 0.12 0.04 -0.04 2.34 2.56 2p1iA1 GLU 226 HG3 0.48 -0.04 -0.04 -0.04 2.34 2.70 2p1iA1 GLY 227 H 0.07 0.39 -0.70 -0.55 8.43 7.64 2p1iA1 GLY 227 HA2 0.16 0.07 0.66 -0.51 4.01 4.39 2p1iA1 GLY 227 HA3 0.12 0.06 0.32 -0.51 4.01 4.00 2p1iA1 LEU 228 H 0.10 0.51 0.06 -0.55 8.37 8.49 2p1iA1 LEU 228 HA 0.27 -0.03 0.44 -0.75 4.35 4.28 2p1iA1 LEU 228 HB2 0.18 0.06 0.19 -0.04 1.64 2.03 2p1iA1 LEU 228 HB3 0.27 0.12 0.21 -0.04 1.64 2.21 2p1iA1 LEU 228 HG 0.63 -0.08 -0.09 -0.04 1.64 2.06 2p1iA1 LEU 228 HD13 0.16 -0.02 0.05 -0.04 0.93 1.08 2p1iA1 LEU 228 HD23 0.29 0.03 -0.02 -0.04 0.89 1.15 2p1iA1 HIS 229 H 0.12 0.42 -0.25 -0.55 8.41 8.15 2p1iA1 HIS 229 HA 0.48 -0.04 0.22 -0.75 4.63 4.53 2p1iA1 HIS 229 HB2 0.31 0.21 0.07 -0.04 3.26 3.81 2p1iA1 HIS 229 HB3 0.37 -0.11 0.06 -0.04 3.20 3.48 2p1iA1 HIS 229 HD2 0.41 -0.06 -0.08 -0.04 6.97 7.20 2p1iA1 HIS 229 HE1 0.23 -0.02 -0.08 -0.04 7.75 7.84 2p1iA1 THR 230 H 0.28 0.42 -0.57 -0.55 8.28 7.86 2p1iA1 THR 230 HA 0.21 -0.01 0.39 -0.75 4.39 4.23 2p1iA1 THR 230 HB 0.15 -0.04 0.24 -0.04 4.32 4.63 2p1iA1 THR 230 HG23 0.10 -0.04 -0.01 -0.04 1.22 1.24 2p1iA1 ASP 231 H 0.22 0.52 0.08 -0.55 8.40 8.68 2p1iA1 ASP 231 HA 0.11 0.03 0.32 -0.75 4.63 4.32 2p1iA1 ASP 231 HB2 0.50 0.08 0.10 -0.04 2.71 3.34 2p1iA1 ASP 231 HB3 0.32 -0.06 0.09 -0.04 2.70 3.00 2p1iA1 PHE 232 H 0.27 0.37 -0.73 -0.55 8.34 7.70 2p1iA1 PHE 232 HA -0.74 -0.02 0.37 -0.75 4.62 3.48 2p1iA1 PHE 232 HB2 -0.36 0.07 0.04 -0.04 3.15 2.85 2p1iA1 PHE 232 HB3 -0.07 0.18 0.12 -0.04 3.06 3.25 2p1iA1 PHE 232 HD2 -0.64 0.04 -0.07 -0.04 7.28 6.57 2p1iA1 PHE 232 HE2 -0.63 -0.03 -0.02 -0.04 7.38 6.66 2p1iA1 PHE 232 HZ -0.34 -0.08 0.01 -0.04 7.32 6.87 2p1iA1 ASN 233 H 0.15 0.61 0.06 -0.55 8.53 8.80 2p1iA1 ASN 233 HA -0.13 -0.08 0.47 -0.75 4.76 4.27 2p1iA1 ASN 233 HB2 0.05 0.07 0.03 -0.04 2.88 2.99 2p1iA1 ASN 233 HB3 0.05 -0.09 0.11 -0.04 2.79 2.83 2p1iA1 ASN 233 HD21 0.45 -0.01 -0.02 -0.04 7.03 7.41 2p1iA1 ASN 233 HD22 0.40 -0.12 -0.00 -0.04 7.74 7.98 2p1iA1 CYS 234 H -0.06 0.42 -0.52 -0.55 8.50 7.79 2p1iA1 CYS 234 HA -0.02 0.03 0.53 -0.75 4.58 4.37 2p1iA1 CYS 234 HB2 -0.03 0.18 0.17 -0.04 2.97 3.25 2p1iA1 CYS 234 HB3 -0.00 0.17 0.02 -0.04 2.97 3.12 2p1iA1 LEU 235 H -0.32 0.52 -0.00 -0.55 8.37 8.02 2p1iA1 LEU 235 HA -0.14 0.07 0.44 -0.75 4.35 3.96 2p1iA1 LEU 235 HB2 -0.34 0.04 0.11 -0.04 1.64 1.41 2p1iA1 LEU 235 HB3 -0.73 0.16 0.20 -0.04 1.64 1.24 2p1iA1 LEU 235 HG -0.28 -0.03 -0.26 -0.04 1.64 1.03 2p1iA1 LEU 235 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2p1iA1 LEU 235 HD23 -0.40 -0.04 -0.14 -0.04 0.89 0.27 2p1iA1 ILE 236 H -0.41 0.42 -0.23 -0.55 8.25 7.48 2p1iA1 ILE 236 HA -0.16 0.02 0.48 -0.75 4.18 3.76 2p1iA1 ILE 236 HB -0.22 0.09 0.08 -0.04 1.89 1.80 2p1iA1 ILE 236 HG12 -0.18 -0.04 -0.03 -0.04 1.49 1.21 2p1iA1 ILE 236 HG13 -0.25 -0.05 -0.01 -0.04 1.21 0.85 2p1iA1 ILE 236 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.86 2p1iA1 ILE 236 HD13 -1.47 -0.01 -0.07 -0.04 0.88 -0.70 2p1iA1 TYR 237 H -0.02 0.50 -0.26 -0.55 8.29 7.96 2p1iA1 TYR 237 HA -0.12 -0.08 0.47 -0.75 4.56 4.08 2p1iA1 TYR 237 HB2 -0.13 0.06 0.16 -0.04 3.06 3.11 2p1iA1 TYR 237 HB3 -0.10 0.27 0.17 -0.04 2.98 3.28 2p1iA1 TYR 237 HD2 -0.11 0.05 0.03 -0.04 7.15 7.08 2p1iA1 TYR 237 HE2 -0.07 0.05 0.05 -0.04 6.85 6.83 2p1iA1 SER 238 H -0.04 0.34 -0.35 -0.55 8.46 7.86 2p1iA1 SER 238 HA -0.14 0.05 0.32 -0.75 4.49 3.97 2p1iA1 SER 238 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2p1iA1 SER 238 HB3 -0.06 0.02 0.23 -0.04 3.93 4.07 2p1iA1 LEU 239 H -0.08 0.22 -0.50 -0.55 8.37 7.47 2p1iA1 LEU 239 HA -0.03 0.08 0.59 -0.75 4.35 4.24 2p1iA1 LEU 239 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 2p1iA1 LEU 239 HB3 0.07 -0.10 0.14 -0.04 1.64 1.71 2p1iA1 LEU 239 HG -0.04 0.34 0.04 -0.04 1.64 1.93 2p1iA1 LEU 239 HD13 0.14 -0.06 -0.01 -0.04 0.93 0.95 2p1iA1 LEU 239 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2p1iA1 LEU 240 H -0.15 0.41 -0.68 -0.55 8.37 7.40 2p1iA1 LEU 240 HA 0.01 -0.10 0.10 -0.75 4.35 3.60 2p1iA1 LEU 240 HB2 -0.13 0.11 0.19 -0.04 1.64 1.76 2p1iA1 LEU 240 HB3 -0.30 0.02 -0.01 -0.04 1.64 1.31 2p1iA1 LEU 240 HG 0.01 -0.14 -0.20 -0.04 1.64 1.27 2p1iA1 LEU 240 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.03 2p1iA1 LEU 240 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2p1iA1 GLU 241 H 0.03 0.04 0.13 -0.55 8.60 8.25 2p1iA1 GLU 241 HA -0.00 0.09 0.40 -0.75 4.29 4.02 2p1iA1 GLU 241 HB2 0.04 -0.11 0.18 -0.04 2.09 2.16 2p1iA1 GLU 241 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 2p1iA1 GLU 241 HG2 0.04 0.09 0.14 -0.04 2.34 2.57 2p1iA1 GLU 241 HG3 0.06 -0.06 0.10 -0.04 2.34 2.40 2p1iA1 ASN 242 H 0.01 0.04 -0.06 -0.55 8.53 7.99 2p1iA1 ASN 242 HA -0.02 0.21 0.83 -0.75 4.76 5.02 2p1iA1 ASN 242 HB2 0.03 -0.11 0.19 -0.04 2.88 2.94 2p1iA1 ASN 242 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 2p1iA1 ASN 242 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 2p1iA1 ASN 242 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 2p1iA1 LYS 243 H -0.09 0.23 0.06 -0.55 8.42 8.07 2p1iA1 LYS 243 HA -0.16 -0.01 0.31 -0.75 4.32 3.71 2p1iA1 LYS 243 HB2 -0.13 -0.02 0.12 -0.04 1.87 1.80 2p1iA1 LYS 243 HB3 -0.11 0.07 0.02 -0.04 1.79 1.73 2p1iA1 LYS 243 HG2 -0.58 0.05 0.04 -0.04 1.46 0.93 2p1iA1 LYS 243 HG3 -0.85 -0.02 0.04 -0.04 1.46 0.60 2p1iA1 LYS 243 HD2 -0.24 0.27 -0.01 -0.04 1.69 1.67 2p1iA1 LYS 243 HD3 -0.17 -0.09 0.06 -0.04 1.68 1.44 2p1iA1 LYS 243 HE2 -0.20 -0.07 0.04 -0.04 2.99 2.72 2p1iA1 LYS 243 HE3 -0.36 0.07 0.03 -0.04 2.99 2.69 2p1iA1 LEU 244 H 0.25 0.10 0.13 -0.55 8.37 8.31 2p1iA1 LEU 244 HA 0.05 0.16 0.57 -0.75 4.35 4.37 2p1iA1 LEU 244 HB2 0.13 0.02 0.04 -0.04 1.64 1.80 2p1iA1 LEU 244 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 2p1iA1 LEU 244 HG 0.10 -0.00 -0.07 -0.04 1.64 1.63 2p1iA1 LEU 244 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 2p1iA1 LEU 244 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2p1iA1 PRO 245 HA 0.02 0.17 0.78 -0.51 4.44 4.90 2p1iA1 PRO 245 HB2 0.01 -0.08 0.11 -0.04 2.28 2.27 2p1iA1 PRO 245 HB3 0.01 0.14 0.15 -0.04 2.02 2.28 2p1iA1 PRO 245 HG2 0.00 -0.15 0.21 -0.04 2.03 2.06 2p1iA1 PRO 245 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 2p1iA1 PRO 245 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2p1iA1 PRO 245 HD3 0.02 0.24 0.18 -0.04 3.65 4.06 2p1iA1 GLU 246 H 0.01 0.28 0.18 -0.55 8.60 8.53 2p1iA1 GLU 246 HA -0.01 0.06 0.30 -0.75 4.29 3.88 2p1iA1 GLU 246 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 2p1iA1 GLU 246 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2p1iA1 GLU 246 HG2 -0.00 0.00 -0.18 -0.04 2.34 2.12 2p1iA1 GLU 246 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 2p1iA1 ASN 247 H -0.00 0.03 -0.68 -0.55 8.53 7.33 2p1iA1 ASN 247 HA -0.01 0.11 0.38 -0.75 4.76 4.49 2p1iA1 ASN 247 HB2 0.00 -0.01 0.06 -0.04 2.88 2.90 2p1iA1 ASN 247 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 2p1iA1 ASN 247 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 2p1iA1 ASN 247 HD22 0.00 -0.12 -0.03 -0.04 7.74 7.55 2p1iA1 VAL 248 H -0.03 0.47 0.03 -0.55 8.24 8.16 2p1iA1 VAL 248 HA -0.09 0.08 0.46 -0.75 4.13 3.83 2p1iA1 VAL 248 HB -0.07 0.08 0.15 -0.04 2.12 2.24 2p1iA1 VAL 248 HG13 -0.23 -0.00 -0.14 -0.04 0.97 0.56 2p1iA1 VAL 248 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 2p1iA1 VAL 249 H -0.10 0.27 -0.17 -0.55 8.24 7.69 2p1iA1 VAL 249 HA -0.24 0.00 0.34 -0.75 4.13 3.48 2p1iA1 VAL 249 HB -0.09 0.04 -0.02 -0.04 2.12 2.01 2p1iA1 VAL 249 HG13 -0.15 0.02 -0.21 -0.04 0.97 0.59 2p1iA1 VAL 249 HG23 -0.20 0.01 -0.07 -0.04 0.95 0.65 2p1iA1 GLN 250 H -0.08 0.50 -0.38 -0.55 8.47 7.96 2p1iA1 GLN 250 HA -0.07 0.02 0.41 -0.75 4.36 3.97 2p1iA1 GLN 250 HB2 -0.03 0.17 0.11 -0.04 2.15 2.35 2p1iA1 GLN 250 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 2p1iA1 GLN 250 HG2 -0.03 -0.07 -0.04 -0.04 2.40 2.22 2p1iA1 GLN 250 HG3 -0.04 -0.03 -0.05 -0.04 2.39 2.23 2p1iA1 GLN 250 HE21 0.01 -0.10 -0.03 -0.04 6.97 6.80 2p1iA1 GLN 250 HE22 -0.01 0.17 -0.08 -0.04 7.69 7.73 2p1iA1 ASN 251 H -0.11 0.41 -0.24 -0.55 8.53 8.04 2p1iA1 ASN 251 HA 0.02 0.03 0.64 -0.75 4.76 4.69 2p1iA1 ASN 251 HB2 -0.12 0.09 0.20 -0.04 2.88 3.01 2p1iA1 ASN 251 HB3 0.12 -0.04 0.05 -0.04 2.79 2.88 2p1iA1 ASN 251 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 2p1iA1 ASN 251 HD22 0.11 -0.02 0.02 -0.04 7.74 7.80 2p1iA1 ILE 252 H -0.41 0.51 -0.01 -0.55 8.25 7.79 2p1iA1 ILE 252 HA -0.52 0.02 0.37 -0.75 4.18 3.29 2p1iA1 ILE 252 HB -0.33 0.17 0.08 -0.04 1.89 1.77 2p1iA1 ILE 252 HG12 -2.26 -0.01 0.01 -0.04 1.49 -0.82 2p1iA1 ILE 252 HG13 -0.85 0.18 0.00 -0.04 1.21 0.50 2p1iA1 ILE 252 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 2p1iA1 ILE 252 HD13 -0.51 -0.02 -0.02 -0.04 0.88 0.29 2p1iA1 VAL 253 H -0.11 0.49 -0.36 -0.55 8.24 7.72 2p1iA1 VAL 253 HA -0.03 -0.01 0.27 -0.75 4.13 3.60 2p1iA1 VAL 253 HB -0.07 0.05 0.11 -0.04 2.12 2.16 2p1iA1 VAL 253 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 2p1iA1 VAL 253 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.78 2p1iA1 LYS 254 H -0.02 0.64 -0.13 -0.55 8.42 8.35 2p1iA1 LYS 254 HA -0.05 -0.03 0.36 -0.75 4.32 3.84 2p1iA1 LYS 254 HB2 0.03 0.06 0.24 -0.04 1.87 2.15 2p1iA1 LYS 254 HB3 0.01 -0.06 0.07 -0.04 1.79 1.76 2p1iA1 LYS 254 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 2p1iA1 LYS 254 HG3 -0.02 0.00 0.09 -0.04 1.46 1.49 2p1iA1 LYS 254 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2p1iA1 LYS 254 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2p1iA1 LYS 254 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2p1iA1 LYS 254 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2p1iA1 GLU 255 H 0.11 0.60 -0.05 -0.55 8.60 8.72 2p1iA1 GLU 255 HA 0.04 -0.06 0.33 -0.75 4.29 3.85 2p1iA1 GLU 255 HB2 0.44 0.26 0.13 -0.04 2.09 2.88 2p1iA1 GLU 255 HB3 0.66 0.00 -0.01 -0.04 1.99 2.59 2p1iA1 GLU 255 HG2 0.18 -0.06 0.04 -0.04 2.34 2.46 2p1iA1 GLU 255 HG3 0.24 -0.01 0.02 -0.04 2.34 2.56 2p1iA1 ALA 256 H -0.03 0.64 -0.19 -0.55 8.40 8.28 2p1iA1 ALA 256 HA -1.22 -0.02 0.43 -0.75 4.34 2.78 2p1iA1 ALA 256 HB3 -0.39 0.02 0.08 -0.04 1.41 1.08 2p1iA1 VAL 257 H -0.20 0.71 -0.16 -0.55 8.24 8.04 2p1iA1 VAL 257 HA -0.26 -0.05 0.33 -0.75 4.13 3.40 2p1iA1 VAL 257 HB -0.15 0.19 0.24 -0.04 2.12 2.36 2p1iA1 VAL 257 HG13 -0.21 -0.04 -0.15 -0.04 0.97 0.53 2p1iA1 VAL 257 HG23 -0.16 0.08 -0.01 -0.04 0.95 0.82 2p1iA1 GLU 258 H -0.16 0.65 0.04 -0.55 8.60 8.58 2p1iA1 GLU 258 HA -0.15 -0.04 0.34 -0.75 4.29 3.68 2p1iA1 GLU 258 HB2 -0.07 0.02 0.05 -0.04 2.09 2.05 2p1iA1 GLU 258 HB3 -0.08 0.10 0.04 -0.04 1.99 2.01 2p1iA1 GLU 258 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.25 2p1iA1 GLU 258 HG3 -0.05 -0.00 -0.03 -0.04 2.34 2.21 2p1iA1 VAL 259 H -0.33 0.43 -0.57 -0.55 8.24 7.22 2p1iA1 VAL 259 HA -0.21 0.00 0.37 -0.75 4.13 3.54 2p1iA1 VAL 259 HB -0.60 0.10 0.14 -0.04 2.12 1.72 2p1iA1 VAL 259 HG13 -0.12 -0.03 -0.23 -0.04 0.97 0.54 2p1iA1 VAL 259 HG23 -0.11 -0.00 -0.09 -0.04 0.95 0.71 2p1iA1 GLU 260 H -0.58 0.74 0.11 -0.55 8.60 8.32 2p1iA1 GLU 260 HA -1.79 -0.06 0.58 -0.75 4.29 2.27 2p1iA1 GLU 260 HB2 -0.44 0.05 0.08 -0.04 2.09 1.73 2p1iA1 GLU 260 HB3 -0.38 0.14 0.20 -0.04 1.99 1.91 2p1iA1 GLU 260 HG2 -0.19 0.19 0.08 -0.04 2.34 2.39 2p1iA1 GLU 260 HG3 -0.26 -0.06 -0.18 -0.04 2.34 1.80 2p1iA1 ARG 261 H -0.36 0.77 -0.14 -0.55 8.46 8.19 2p1iA1 ARG 261 HA -0.20 -0.10 0.37 -0.75 4.34 3.66 2p1iA1 ARG 261 HB2 -0.17 0.15 0.03 -0.04 1.90 1.86 2p1iA1 ARG 261 HB3 -0.13 -0.07 -0.02 -0.04 1.80 1.54 2p1iA1 ARG 261 HG2 -0.15 -0.09 0.03 -0.04 1.67 1.41 2p1iA1 ARG 261 HG3 -0.20 0.19 -0.02 -0.04 1.67 1.60 2p1iA1 ARG 261 HD2 -0.13 0.02 -0.04 -0.04 3.22 3.03 2p1iA1 ARG 261 HD3 -0.13 -0.07 0.02 -0.04 3.22 3.01 2p1iA1 SER 262 H -0.26 0.50 -0.24 -0.55 8.46 7.91 2p1iA1 SER 262 HA -0.05 0.01 0.57 -0.75 4.49 4.27 2p1iA1 SER 262 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 2p1iA1 SER 262 HB3 -0.05 0.04 0.11 -0.04 3.93 3.99 2p1iA1 PHE 263 H -0.32 0.52 -0.40 -0.55 8.34 7.59 2p1iA1 PHE 263 HA -0.25 0.11 0.94 -0.75 4.62 4.66 2p1iA1 PHE 263 HB2 -0.28 -0.22 0.28 -0.04 3.15 2.90 2p1iA1 PHE 263 HB3 -0.70 0.02 0.08 -0.04 3.06 2.42 2p1iA1 PHE 263 HD2 -0.19 -0.16 -0.07 -0.04 7.28 6.82 2p1iA1 PHE 263 HE2 -0.16 -0.01 0.07 -0.04 7.38 7.24 2p1iA1 PHE 263 HZ -0.11 -0.02 -0.07 -0.04 7.32 7.08 2p1iA1 ILE 264 H 0.01 0.23 0.13 -0.55 8.25 8.07 2p1iA1 ILE 264 HA 0.09 0.35 0.36 -0.75 4.18 4.22 2p1iA1 ILE 264 HB 0.04 -0.02 -0.18 -0.04 1.89 1.69 2p1iA1 ILE 264 HG12 0.05 -0.18 0.03 -0.04 1.49 1.35 2p1iA1 ILE 264 HG13 0.00 0.01 0.20 -0.04 1.21 1.38 2p1iA1 ILE 264 HG23 0.15 -0.00 -0.08 -0.04 0.93 0.96 2p1iA1 ILE 264 HD13 -0.10 -0.01 -0.10 -0.04 0.88 0.63 2p1iA1 CYS 265 H -0.04 0.50 -0.08 -0.55 8.50 8.33 2p1iA1 CYS 265 HA -0.02 0.05 1.07 -0.75 4.58 4.92 2p1iA1 CYS 265 HB2 -0.05 0.15 -0.03 -0.04 2.97 2.99 2p1iA1 CYS 265 HB3 -0.04 -0.06 0.09 -0.04 2.97 2.93 2p1iA1 GLU 266 H -0.01 0.12 -0.43 -0.55 8.60 7.73 2p1iA1 GLU 266 HA -0.01 0.19 0.95 -0.75 4.29 4.67 2p1iA1 GLU 266 HB2 -0.03 -0.04 -0.24 -0.04 2.09 1.73 2p1iA1 GLU 266 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 2p1iA1 GLU 266 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 2p1iA1 GLU 266 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2p1iA1 SER 267 H 0.00 0.39 0.06 -0.55 8.46 8.36 2p1iA1 SER 267 HA -0.02 0.01 0.48 -0.75 4.49 4.21 2p1iA1 SER 267 HB2 -0.03 0.02 0.45 -0.04 3.95 4.35 2p1iA1 SER 267 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.85 2p1iA1 LEU 268 H -0.03 0.64 -0.05 -0.55 8.37 8.38 2p1iA1 LEU 268 HA 0.02 0.24 0.75 -0.75 4.35 4.60 2p1iA1 LEU 268 HB2 -0.14 0.00 -0.11 -0.04 1.64 1.35 2p1iA1 LEU 268 HB3 -0.11 -0.12 0.04 -0.04 1.64 1.41 2p1iA1 LEU 268 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 2p1iA1 LEU 268 HD13 -0.04 0.05 0.02 -0.04 0.93 0.92 2p1iA1 LEU 268 HD23 -0.37 0.03 -0.09 -0.04 0.89 0.41 2p1iA1 PRO 269 HA 0.04 0.21 0.22 -0.51 4.44 4.40 2p1iA1 PRO 269 HB2 0.00 -0.02 -0.08 -0.04 2.28 2.15 2p1iA1 PRO 269 HB3 -0.01 -0.04 -0.07 -0.04 2.02 1.85 2p1iA1 PRO 269 HG2 0.01 0.03 -0.07 -0.04 2.03 1.95 2p1iA1 PRO 269 HG3 0.01 0.14 -0.32 -0.04 2.03 1.81 2p1iA1 PRO 269 HD2 0.06 0.07 -0.00 -0.04 3.68 3.77 2p1iA1 PRO 269 HD3 0.02 0.42 -0.76 -0.04 3.65 3.28 2p1iA1 CYS 270 H 0.00 0.73 0.34 -0.55 8.50 9.02 2p1iA1 CYS 270 HA -0.67 0.12 0.46 -0.75 4.58 3.74 2p1iA1 CYS 270 HB2 -0.32 -0.06 0.05 -0.04 2.97 2.60 2p1iA1 CYS 270 HB3 -0.05 0.09 0.13 -0.04 2.97 3.09 2p1iA1 ASP 271 H -0.11 0.12 -0.46 -0.55 8.40 7.40 2p1iA1 ASP 271 HA -0.18 0.47 0.17 -0.75 4.63 4.33 2p1iA1 ASP 271 HB2 -0.07 -0.07 0.10 -0.04 2.71 2.63 2p1iA1 ASP 271 HB3 -0.06 0.11 0.10 -0.04 2.70 2.80 2p1iA1 LEU 272 H -0.27 0.25 -1.54 -0.55 8.37 6.25 2p1iA1 LEU 272 HA -0.09 -0.01 0.17 -0.75 4.35 3.67 2p1iA1 LEU 272 HB2 -0.03 0.01 -0.22 -0.04 1.64 1.35 2p1iA1 LEU 272 HB3 -0.01 -0.03 0.18 -0.04 1.64 1.75 2p1iA1 LEU 272 HG -0.02 0.11 0.13 -0.04 1.64 1.82 2p1iA1 LEU 272 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 2p1iA1 LEU 272 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 2p1iA1 ILE 273 H -0.35 0.44 0.31 -0.55 8.25 8.10 2p1iA1 ILE 273 HA 0.02 0.13 0.50 -0.75 4.18 4.08 2p1iA1 ILE 273 HB -0.12 0.02 0.15 -0.04 1.89 1.90 2p1iA1 ILE 273 HG12 -0.63 0.18 0.23 -0.04 1.49 1.23 2p1iA1 ILE 273 HG13 -0.62 -0.09 -0.26 -0.04 1.21 0.20 2p1iA1 ILE 273 HG23 -0.41 0.01 0.03 -0.04 0.93 0.53 2p1iA1 ILE 273 HD13 -0.32 0.01 0.04 -0.04 0.88 0.56 2p1iA1 GLY 274 H -0.17 0.08 0.10 -0.55 8.43 7.90 2p1iA1 GLY 274 HA2 0.08 0.03 0.22 -0.51 4.01 3.83 2p1iA1 GLY 274 HA3 0.53 0.22 0.76 -0.51 4.01 5.01 2p1iA1 MET 275 H -0.61 0.08 0.05 -0.55 8.47 7.45 2p1iA1 MET 275 HA -0.98 0.15 0.49 -0.75 4.52 3.43 2p1iA1 MET 275 HB2 -0.61 0.01 -0.14 -0.04 2.15 1.38 2p1iA1 MET 275 HB3 -0.56 -0.03 -0.06 -0.04 2.03 1.34 2p1iA1 MET 275 HG2 -2.81 0.07 -0.12 -0.04 2.63 -0.27 2p1iA1 MET 275 HG3 -2.00 0.02 -0.12 -0.04 2.56 0.42 2p1iA1 MET 275 HE3 -0.40 -0.01 -0.09 -0.04 2.10 1.55 2p1iA1 ASN 276 H -0.24 0.18 0.10 -0.55 8.53 8.01 2p1iA1 ASN 276 HA -0.10 0.20 0.87 -0.75 4.76 4.98 2p1iA1 ASN 276 HB2 -0.04 0.18 0.09 -0.04 2.88 3.07 2p1iA1 ASN 276 HB3 -0.01 0.04 0.16 -0.04 2.79 2.94 2p1iA1 ASN 276 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 2p1iA1 ASN 276 HD22 -0.02 0.14 0.07 -0.04 7.74 7.90 2p1iA1 SER 277 H -0.07 0.30 0.12 -0.55 8.46 8.27 2p1iA1 SER 277 HA -0.05 0.06 0.38 -0.75 4.49 4.13 2p1iA1 SER 277 HB2 -0.03 0.12 0.14 -0.04 3.95 4.13 2p1iA1 SER 277 HB3 -0.05 -0.02 0.18 -0.04 3.93 4.00 2p1iA1 ARG 278 H -0.02 0.09 -0.14 -0.55 8.46 7.83 2p1iA1 ARG 278 HA -0.02 0.16 0.61 -0.75 4.34 4.34 2p1iA1 ARG 278 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 2p1iA1 ARG 278 HB3 -0.01 0.08 0.07 -0.04 1.80 1.89 2p1iA1 ARG 278 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.67 2p1iA1 ARG 278 HG3 -0.01 0.08 0.02 -0.04 1.67 1.73 2p1iA1 ARG 278 HD2 -0.02 0.09 -0.09 -0.04 3.22 3.16 2p1iA1 ARG 278 HD3 -0.02 -0.33 -0.12 -0.04 3.22 2.70 2p1iA1 LEU 279 H 0.01 0.05 -0.17 -0.55 8.37 7.71 2p1iA1 LEU 279 HA -0.04 0.11 0.47 -0.75 4.35 4.14 2p1iA1 LEU 279 HB2 0.13 0.02 0.13 -0.04 1.64 1.88 2p1iA1 LEU 279 HB3 0.10 0.05 -0.01 -0.04 1.64 1.74 2p1iA1 LEU 279 HG 0.03 -0.09 0.05 -0.04 1.64 1.60 2p1iA1 LEU 279 HD13 0.14 0.01 0.03 -0.04 0.93 1.07 2p1iA1 LEU 279 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 2p1iA1 MET 280 H 0.06 0.53 -0.16 -0.55 8.47 8.35 2p1iA1 MET 280 HA 0.25 0.04 0.43 -0.75 4.52 4.49 2p1iA1 MET 280 HB2 0.04 -0.00 0.03 -0.04 2.15 2.18 2p1iA1 MET 280 HB3 0.02 0.10 0.11 -0.04 2.03 2.21 2p1iA1 MET 280 HG2 0.04 -0.01 -0.13 -0.04 2.63 2.49 2p1iA1 MET 280 HG3 0.08 -0.03 -0.29 -0.04 2.56 2.28 2p1iA1 MET 280 HE3 0.39 -0.00 0.03 -0.04 2.10 2.48 2p1iA1 SER 281 H -0.01 0.58 -0.13 -0.55 8.46 8.35 2p1iA1 SER 281 HA -0.07 -0.03 0.40 -0.75 4.49 4.04 2p1iA1 SER 281 HB2 -0.06 0.03 0.16 -0.04 3.95 4.04 2p1iA1 SER 281 HB3 -0.06 0.11 0.18 -0.04 3.93 4.12 2p1iA1 GLN 282 H -0.05 0.37 -0.50 -0.55 8.47 7.74 2p1iA1 GLN 282 HA -0.15 0.01 0.53 -0.75 4.36 3.99 2p1iA1 GLN 282 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 2p1iA1 GLN 282 HB3 -0.11 0.12 0.05 -0.04 2.02 2.04 2p1iA1 GLN 282 HG2 0.17 -0.04 0.08 -0.04 2.40 2.57 2p1iA1 GLN 282 HG3 0.06 -0.03 0.02 -0.04 2.39 2.40 2p1iA1 GLN 282 HE21 -0.14 0.23 -0.11 -0.04 6.97 6.91 2p1iA1 GLN 282 HE22 -0.10 -0.06 -0.04 -0.04 7.69 7.45 2p1iA1 TYR 283 H 0.03 0.29 -0.08 -0.55 8.29 7.97 2p1iA1 TYR 283 HA -0.06 0.04 0.51 -0.75 4.56 4.29 2p1iA1 TYR 283 HB2 -0.24 -0.03 0.11 -0.04 3.06 2.86 2p1iA1 TYR 283 HB3 0.08 0.03 0.18 -0.04 2.98 3.22 2p1iA1 TYR 283 HD2 0.06 -0.04 -0.06 -0.04 7.15 7.07 2p1iA1 TYR 283 HE2 0.17 0.14 -0.04 -0.04 6.85 7.07 2p1iA1 ILE 284 H -0.01 0.51 -0.18 -0.55 8.25 8.02 2p1iA1 ILE 284 HA -0.21 0.02 0.34 -0.75 4.18 3.57 2p1iA1 ILE 284 HB -0.17 0.12 0.12 -0.04 1.89 1.91 2p1iA1 ILE 284 HG12 0.01 0.26 0.04 -0.04 1.49 1.77 2p1iA1 ILE 284 HG13 -0.09 -0.05 -0.03 -0.04 1.21 1.00 2p1iA1 ILE 284 HG23 -0.19 0.00 -0.03 -0.04 0.93 0.68 2p1iA1 ILE 284 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2p1iA1 GLU 285 H -0.24 0.39 -0.12 -0.55 8.60 8.09 2p1iA1 GLU 285 HA -0.24 -0.04 0.34 -0.75 4.29 3.59 2p1iA1 GLU 285 HB2 -0.10 0.17 0.12 -0.04 2.09 2.24 2p1iA1 GLU 285 HB3 -0.50 -0.07 0.02 -0.04 1.99 1.40 2p1iA1 GLU 285 HG2 -0.43 0.32 0.30 -0.04 2.34 2.48 2p1iA1 GLU 285 HG3 -0.70 -0.05 0.12 -0.04 2.34 1.67 2p1iA1 PHE 286 H 0.06 0.57 -0.17 -0.55 8.34 8.25 2p1iA1 PHE 286 HA -0.07 -0.09 0.49 -0.75 4.62 4.20 2p1iA1 PHE 286 HB2 -0.07 0.20 0.00 -0.04 3.15 3.25 2p1iA1 PHE 286 HB3 -0.16 0.07 0.15 -0.04 3.06 3.07 2p1iA1 PHE 286 HD2 -0.14 0.07 0.01 -0.04 7.28 7.18 2p1iA1 PHE 286 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 2p1iA1 PHE 286 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 2p1iA1 VAL 287 H -0.34 0.74 -0.02 -0.55 8.24 8.07 2p1iA1 VAL 287 HA -0.56 -0.02 0.48 -0.75 4.13 3.27 2p1iA1 VAL 287 HB -0.33 0.04 0.23 -0.04 2.12 2.03 2p1iA1 VAL 287 HG13 -0.17 -0.02 -0.05 -0.04 0.97 0.69 2p1iA1 VAL 287 HG23 -0.84 0.06 0.02 -0.04 0.95 0.14 2p1iA1 ALA 288 H -0.23 0.89 0.04 -0.55 8.40 8.56 2p1iA1 ALA 288 HA -0.15 -0.03 0.32 -0.75 4.34 3.73 2p1iA1 ALA 288 HB3 -0.14 0.01 0.06 -0.04 1.41 1.30 2p1iA1 ASP 289 H -0.17 0.78 -0.07 -0.55 8.40 8.40 2p1iA1 ASP 289 HA -0.13 -0.09 0.36 -0.75 4.63 4.02 2p1iA1 ASP 289 HB2 -0.12 0.20 0.17 -0.04 2.71 2.91 2p1iA1 ASP 289 HB3 -0.14 -0.05 0.04 -0.04 2.70 2.51 2p1iA1 ARG 290 H -0.41 0.73 -0.01 -0.55 8.46 8.22 2p1iA1 ARG 290 HA -0.19 -0.06 0.43 -0.75 4.34 3.76 2p1iA1 ARG 290 HB2 -0.70 0.06 0.18 -0.04 1.90 1.41 2p1iA1 ARG 290 HB3 -0.33 0.18 0.14 -0.04 1.80 1.75 2p1iA1 ARG 290 HG2 -0.13 -0.01 -0.07 -0.04 1.67 1.43 2p1iA1 ARG 290 HG3 -0.14 -0.07 0.09 -0.04 1.67 1.50 2p1iA1 ARG 290 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.10 2p1iA1 ARG 290 HD3 -0.30 -0.02 0.01 -0.04 3.22 2.87 2p1iA1 LEU 291 H -0.18 0.49 -0.48 -0.55 8.37 7.66 2p1iA1 LEU 291 HA -0.07 0.02 0.35 -0.75 4.35 3.90 2p1iA1 LEU 291 HB2 -0.09 0.04 -0.03 -0.04 1.64 1.51 2p1iA1 LEU 291 HB3 -0.10 0.11 0.10 -0.04 1.64 1.70 2p1iA1 LEU 291 HG -0.03 0.01 -0.12 -0.04 1.64 1.45 2p1iA1 LEU 291 HD13 -0.07 -0.03 -0.27 -0.04 0.93 0.53 2p1iA1 LEU 291 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2p1iA1 LEU 292 H -0.10 0.60 0.06 -0.55 8.37 8.38 2p1iA1 LEU 292 HA -0.07 -0.02 0.38 -0.75 4.35 3.88 2p1iA1 LEU 292 HB2 -0.09 0.02 0.03 -0.04 1.64 1.56 2p1iA1 LEU 292 HB3 -0.06 0.09 -0.37 -0.04 1.64 1.26 2p1iA1 LEU 292 HG -0.06 0.08 -0.16 -0.04 1.64 1.47 2p1iA1 LEU 292 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2p1iA1 LEU 292 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 2p1iA1 GLU 293 H -0.07 0.50 -0.28 -0.55 8.60 8.20 2p1iA1 GLU 293 HA -0.02 0.10 0.62 -0.75 4.29 4.24 2p1iA1 GLU 293 HB2 -0.04 0.14 0.11 -0.04 2.09 2.26 2p1iA1 GLU 293 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 2p1iA1 GLU 293 HG2 -0.06 0.07 0.04 -0.04 2.34 2.35 2p1iA1 GLU 293 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.21 2p1iA1 CYS 294 H -0.04 0.53 -0.01 -0.55 8.50 8.43 2p1iA1 CYS 294 HA 0.01 -0.01 0.45 -0.75 4.58 4.27 2p1iA1 CYS 294 HB2 -0.00 -0.02 0.14 -0.04 2.97 3.05 2p1iA1 CYS 294 HB3 -0.02 0.13 0.16 -0.04 2.97 3.20 2p1iA1 LEU 295 H -0.03 0.33 -0.50 -0.55 8.37 7.63 2p1iA1 LEU 295 HA 0.05 0.10 0.61 -0.75 4.35 4.35 2p1iA1 LEU 295 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 2p1iA1 LEU 295 HB3 -0.16 -0.10 0.06 -0.04 1.64 1.40 2p1iA1 LEU 295 HG -0.10 0.09 -0.16 -0.04 1.64 1.44 2p1iA1 LEU 295 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.50 2p1iA1 LEU 295 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.54 2p1iA1 GLY 296 H 0.02 0.48 -0.50 -0.55 8.43 7.88 2p1iA1 GLY 296 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 2p1iA1 GLY 296 HA3 0.05 0.01 0.50 -0.51 4.01 4.06 2p1iA1 CYS 297 H 0.00 0.71 0.17 -0.55 8.50 8.84 2p1iA1 CYS 297 HA 0.01 0.09 0.81 -0.75 4.58 4.74 2p1iA1 CYS 297 HB2 -0.03 0.05 -0.07 -0.04 2.97 2.88 2p1iA1 CYS 297 HB3 -0.02 0.04 -0.04 -0.04 2.97 2.91 2p1iA1 SER 298 H 0.01 0.07 0.11 -0.55 8.46 8.10 2p1iA1 SER 298 HA 0.01 0.09 0.57 -0.75 4.49 4.41 2p1iA1 SER 298 HB2 0.06 -0.03 0.08 -0.04 3.95 4.01 2p1iA1 SER 298 HB3 0.03 -0.00 0.07 -0.04 3.93 3.98 2p1iA1 LYS 299 H -0.02 0.04 0.12 -0.55 8.42 8.01 2p1iA1 LYS 299 HA -0.13 0.12 0.25 -0.75 4.32 3.80 2p1iA1 LYS 299 HB2 -1.04 0.02 0.07 -0.04 1.87 0.88 2p1iA1 LYS 299 HB3 -0.49 -0.24 0.22 -0.04 1.79 1.23 2p1iA1 LYS 299 HG2 -0.17 0.03 0.04 -0.04 1.46 1.32 2p1iA1 LYS 299 HG3 -0.10 0.08 0.08 -0.04 1.46 1.48 2p1iA1 LYS 299 HD2 -0.07 -0.05 0.03 -0.04 1.69 1.56 2p1iA1 LYS 299 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2p1iA1 LYS 299 HE2 0.03 0.08 0.03 -0.04 2.99 3.09 2p1iA1 LYS 299 HE3 0.09 -0.09 0.09 -0.04 2.99 3.04 2p1iA1 VAL 300 H -0.19 -0.25 0.23 -0.55 8.24 7.48 2p1iA1 VAL 300 HA 0.08 0.16 0.61 -0.75 4.13 4.23 2p1iA1 VAL 300 HB -0.01 -0.03 -0.15 -0.04 2.12 1.89 2p1iA1 VAL 300 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 2p1iA1 VAL 300 HG23 0.02 0.07 0.03 -0.04 0.95 1.02 2p1iA1 PHE 301 H -0.05 -0.21 0.19 -0.55 8.34 7.71 2p1iA1 PHE 301 HA 0.04 0.29 0.83 -0.75 4.62 5.03 2p1iA1 PHE 301 HB2 -0.04 0.03 -0.12 -0.04 3.15 2.98 2p1iA1 PHE 301 HB3 -0.06 -0.02 -0.03 -0.04 3.06 2.90 2p1iA1 PHE 301 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 2p1iA1 PHE 301 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 2p1iA1 PHE 301 HZ -0.02 -0.02 0.00 -0.04 7.32 7.25 2p1iA1 HIS 302 H -0.50 -0.12 0.02 -0.55 8.41 7.26 2p1iA1 HIS 302 HA 0.02 -0.05 0.37 -0.75 4.63 4.21 2p1iA1 HIS 302 HB2 -0.12 0.06 -0.05 -0.04 3.26 3.12 2p1iA1 HIS 302 HB3 -0.04 0.03 -0.01 -0.04 3.20 3.14 2p1iA1 HIS 302 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.94 2p1iA1 HIS 302 HE1 -0.02 0.16 -0.36 -0.04 7.75 7.49 2p1iA1 SER 303 H 0.12 0.15 0.01 -0.55 8.46 8.19 2p1iA1 SER 303 HA 0.04 0.07 0.82 -0.75 4.49 4.67 2p1iA1 SER 303 HB2 0.26 0.08 -0.00 -0.04 3.95 4.24 2p1iA1 SER 303 HB3 0.41 0.14 -0.03 -0.04 3.93 4.41 2p1iA1 LYS 304 H -0.01 0.10 0.10 -0.55 8.42 8.06 2p1iA1 LYS 304 HA -0.09 0.08 0.30 -0.75 4.32 3.85 2p1iA1 LYS 304 HB2 -0.08 0.02 0.02 -0.04 1.87 1.79 2p1iA1 LYS 304 HB3 -0.11 0.00 0.07 -0.04 1.79 1.70 2p1iA1 LYS 304 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2p1iA1 LYS 304 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.40 2p1iA1 LYS 304 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 2p1iA1 LYS 304 HD3 0.00 -0.00 -0.10 -0.04 1.68 1.54 2p1iA1 LYS 304 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 2p1iA1 LYS 304 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2p1iA1 ASN 305 H -0.36 0.10 0.08 -0.55 8.53 7.79 2p1iA1 ASN 305 HA -0.87 0.16 0.44 -0.75 4.76 3.73 2p1iA1 ASN 305 HB2 -0.63 -0.03 0.10 -0.04 2.88 2.28 2p1iA1 ASN 305 HB3 -0.35 -0.04 -0.01 -0.04 2.79 2.34 2p1iA1 ASN 305 HD21 -0.03 0.04 0.01 -0.04 7.03 7.00 2p1iA1 ASN 305 HD22 -0.19 -0.07 -0.00 -0.04 7.74 7.44 2p1iA1 PRO 306 HA -0.33 0.05 0.24 -0.51 4.44 3.89 2p1iA1 PRO 306 HB2 -1.18 -0.05 -0.06 -0.04 2.28 0.94 2p1iA1 PRO 306 HB3 -0.42 0.02 0.07 -0.04 2.02 1.65 2p1iA1 PRO 306 HG2 -1.47 -0.04 0.04 -0.04 2.03 0.52 2p1iA1 PRO 306 HG3 -0.49 0.06 -0.03 -0.04 2.03 1.53 2p1iA1 PRO 306 HD2 -0.39 0.05 0.19 -0.04 3.68 3.49 2p1iA1 PRO 306 HD3 -0.30 0.35 0.15 -0.04 3.65 3.80 2p1iA1 PHE 307 H -0.76 0.18 -0.22 -0.55 8.34 6.99 2p1iA1 PHE 307 HA -0.40 0.15 0.78 -0.75 4.62 4.39 2p1iA1 PHE 307 HB2 -2.20 0.16 -0.09 -0.04 3.15 0.98 2p1iA1 PHE 307 HB3 -1.64 -0.02 0.07 -0.04 3.06 1.43 2p1iA1 PHE 307 HD2 -0.53 0.10 -0.11 -0.04 7.28 6.70 2p1iA1 PHE 307 HE2 -0.28 -0.04 -0.09 -0.04 7.38 6.93 2p1iA1 PHE 307 HZ -0.14 -0.10 -0.25 -0.04 7.32 6.79 2p1iA1 ASN 308 H -0.12 0.13 0.08 -0.55 8.53 8.07 2p1iA1 ASN 308 HA -0.10 0.12 0.39 -0.75 4.76 4.43 2p1iA1 ASN 308 HB2 0.03 0.02 0.04 -0.04 2.88 2.92 2p1iA1 ASN 308 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 2p1iA1 ASN 308 HD21 0.16 0.01 -0.05 -0.04 7.03 7.11 2p1iA1 ASN 308 HD22 0.09 0.01 -0.07 -0.04 7.74 7.73 2p1iA1 TRP 309 H 0.09 -0.01 -0.13 -0.55 7.97 7.38 2p1iA1 TRP 309 HA 0.02 0.16 0.43 -0.75 4.62 4.47 2p1iA1 TRP 309 HB2 0.00 0.05 -0.01 -0.04 3.23 3.24 2p1iA1 TRP 309 HB3 0.02 0.04 0.02 -0.04 3.23 3.27 2p1iA1 TRP 309 HD1 0.07 -0.00 0.03 -0.04 7.22 7.28 2p1iA1 TRP 309 HE1 0.18 0.04 0.02 -0.04 10.20 10.40 2p1iA1 TRP 309 HE3 -0.04 0.03 -0.10 -0.04 7.59 7.44 2p1iA1 TRP 309 HZ2 -0.16 -0.01 -0.06 -0.04 7.44 7.18 2p1iA1 TRP 309 HZ3 -0.11 0.06 -0.13 -0.04 7.13 6.91 2p1iA1 TRP 309 HH2 -0.66 -0.05 -0.10 -0.04 7.19 6.34