============================================================================= 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 3 0.840 13.774 25.377 28.786 -99.200 -91.000 TYR 5 0.840 2.018 27.875 24.235 -99.200 -91.000 TYR 12 0.840 -5.116 19.197 17.838 -99.200 -91.000 PHE 21 1.000 2.717 25.000 5.352 -99.200 -91.000 PHE 28 1.000 -3.793 27.579 8.581 -99.200 -91.000 TYR 31 0.840 -10.454 30.072 19.078 -99.200 -91.000 TYR 38 0.840 -6.794 27.163 19.540 -99.200 -91.000 TYR 39 0.840 -10.883 23.942 12.771 -99.200 -91.000 TYR 41 0.840 1.114 21.041 7.636 -99.200 -91.000 TYR 50 0.840 10.517 28.986 14.531 -99.200 -91.000 TYR 56 0.840 6.621 43.180 20.047 -99.200 -91.000 TYR 59 0.840 0.808 41.346 19.909 -99.200 -91.000 PHE 63 1.000 2.439 46.281 24.043 -99.200 -91.000 HIS 68 0.900 -3.959 58.199 26.374 -99.200 -91.000 TRP 78 1.040 11.229 60.838 5.699 -99.200 -91.000 TRP6 78 1.020 12.154 62.068 3.919 -99.200 -91.000 HIS 79 0.900 12.648 66.084 6.713 -99.200 -91.000 HIS 81 0.900 17.176 56.805 0.439 -99.200 -91.000 TYR 82 0.840 14.218 55.017 6.907 -99.200 -91.000 PHE 84 1.000 12.181 48.564 1.534 -99.200 -91.000 TRP 87 1.040 9.483 51.602 4.746 -99.200 -91.000 TRP6 87 1.020 11.117 50.519 6.046 -99.200 -91.000 TRP 103 1.040 10.444 55.907 9.208 -99.200 -91.000 TRP6 103 1.020 9.001 57.612 9.978 -99.200 -91.000 TYR 104 0.840 3.599 54.983 12.998 -99.200 -91.000 PHE 105 1.000 4.378 50.071 13.361 -99.200 -91.000 TYR 116 0.840 2.803 49.548 28.478 -99.200 -91.000 TYR 126 0.840 4.683 38.420 21.612 -99.200 -91.000 TYR 134 0.840 12.435 47.968 26.146 -99.200 -91.000 TYR 137 0.840 11.242 44.522 22.460 -99.200 -91.000 TRP 138 1.040 10.189 44.605 16.675 -99.200 -91.000 TRP6 138 1.020 10.831 46.466 17.985 -99.200 -91.000 PHE 154 1.000 -4.356 39.772 16.042 -99.200 -91.000 HIS 163 0.900 -4.650 46.803 29.579 -99.200 -91.000 PHE 164 1.000 -4.178 45.642 25.544 -99.200 -91.000 TYR 184 0.840 -12.125 36.859 1.780 -99.200 -91.000 TYR 187 0.840 -9.872 42.979 9.681 -99.200 -91.000 TYR 196 0.840 12.991 35.929 1.428 -99.200 -91.000 TRP 200 1.040 6.756 35.112 12.366 -99.200 -91.000 TRP6 200 1.020 5.766 33.467 13.722 -99.200 -91.000 PHE 201 1.000 -1.209 37.268 6.473 -99.200 -91.000 TYR 204 0.840 -9.376 40.221 12.903 -99.200 -91.000 HIS 209 0.900 -22.596 31.448 7.107 -99.200 -91.000 TYR 212 0.840 -13.351 30.403 10.493 -99.200 -91.000 TYR 213 0.840 -8.794 36.496 16.336 -99.200 -91.000 PHE 214 1.000 -5.449 34.074 9.015 -99.200 -91.000 HIS 217 0.900 7.815 30.161 11.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xa1C1 THR 5 HA -0.04 -0.06 0.13 -0.75 4.39 3.67 1xa1C1 THR 5 HB -0.17 -0.04 0.04 -0.04 4.32 4.12 1xa1C1 THR 5 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.12 1xa1C1 ASP 6 H -0.11 0.11 0.06 -0.55 8.40 7.91 1xa1C1 ASP 6 HA 0.03 0.15 0.88 -0.75 4.63 4.93 1xa1C1 ASP 6 HB2 -0.06 -0.04 0.14 -0.04 2.71 2.70 1xa1C1 ASP 6 HB3 -0.02 0.04 0.00 -0.04 2.70 2.68 1xa1C1 TYR 7 H 0.21 0.21 0.10 -0.55 8.29 8.26 1xa1C1 TYR 7 HA -0.01 0.08 0.73 -0.75 4.56 4.61 1xa1C1 TYR 7 HB2 0.00 0.00 0.07 -0.04 3.06 3.10 1xa1C1 TYR 7 HB3 -0.00 0.08 -0.01 -0.04 2.98 3.00 1xa1C1 TYR 7 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.11 1xa1C1 TYR 7 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1xa1C1 ASN 8 H 0.07 0.10 0.12 -0.55 8.53 8.27 1xa1C1 ASN 8 HA 0.05 0.11 0.72 -0.75 4.76 4.88 1xa1C1 ASN 8 HB2 0.01 -0.01 0.03 -0.04 2.88 2.86 1xa1C1 ASN 8 HB3 0.02 0.24 0.11 -0.04 2.79 3.11 1xa1C1 ASN 8 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.92 1xa1C1 ASN 8 HD22 -0.04 0.00 -0.02 -0.04 7.74 7.64 1xa1C1 TYR 9 H 0.14 0.64 0.26 -0.55 8.29 8.78 1xa1C1 TYR 9 HA -0.02 0.03 0.39 -0.75 4.56 4.21 1xa1C1 TYR 9 HB2 -0.03 -0.07 0.13 -0.04 3.06 3.05 1xa1C1 TYR 9 HB3 -0.03 -0.00 0.26 -0.04 2.98 3.16 1xa1C1 TYR 9 HD2 -0.05 -0.01 -0.02 -0.04 7.15 7.03 1xa1C1 TYR 9 HE2 -0.08 0.04 -0.07 -0.04 6.85 6.70 1xa1C1 LYS 10 H -0.22 0.10 0.23 -0.55 8.42 7.97 1xa1C1 LYS 10 HA -0.21 0.19 0.79 -0.75 4.32 4.33 1xa1C1 LYS 10 HB2 -0.11 0.00 0.02 -0.04 1.87 1.74 1xa1C1 LYS 10 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.67 1xa1C1 LYS 10 HG2 -0.02 0.13 -0.32 -0.04 1.46 1.21 1xa1C1 LYS 10 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1xa1C1 LYS 10 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.55 1xa1C1 LYS 10 HD3 -0.01 -0.04 -0.16 -0.04 1.68 1.43 1xa1C1 LYS 10 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1xa1C1 LYS 10 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1xa1C1 LYS 11 H -0.78 -0.03 0.05 -0.55 8.42 7.10 1xa1C1 LYS 11 HA -0.21 0.07 0.39 -0.75 4.32 3.81 1xa1C1 LYS 11 HB2 -0.38 -0.06 0.05 -0.04 1.87 1.43 1xa1C1 LYS 11 HB3 -0.12 0.13 -0.01 -0.04 1.79 1.75 1xa1C1 LYS 11 HG2 -0.08 0.02 0.04 -0.04 1.46 1.41 1xa1C1 LYS 11 HG3 -0.10 -0.12 0.08 -0.04 1.46 1.28 1xa1C1 LYS 11 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 1xa1C1 LYS 11 HD3 0.22 -0.01 0.01 -0.04 1.68 1.86 1xa1C1 LYS 11 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xa1C1 LYS 11 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1xa1C1 PRO 12 HA -0.17 0.06 0.38 -0.51 4.44 4.20 1xa1C1 PRO 12 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 1xa1C1 PRO 12 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 1xa1C1 PRO 12 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 1xa1C1 PRO 12 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 1xa1C1 PRO 12 HD2 -0.10 0.05 0.20 -0.04 3.68 3.79 1xa1C1 PRO 12 HD3 -0.12 0.15 0.24 -0.04 3.65 3.88 1xa1C1 LEU 13 H -0.15 0.15 0.08 -0.55 8.37 7.91 1xa1C1 LEU 13 HA -0.07 0.24 0.72 -0.75 4.35 4.49 1xa1C1 LEU 13 HB2 -0.22 -0.08 0.02 -0.04 1.64 1.32 1xa1C1 LEU 13 HB3 -0.12 0.14 -0.19 -0.04 1.64 1.43 1xa1C1 LEU 13 HG -0.17 0.05 -0.22 -0.04 1.64 1.25 1xa1C1 LEU 13 HD13 -0.70 -0.03 -0.11 -0.04 0.93 0.05 1xa1C1 LEU 13 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 1xa1C1 ASN 15 HA 0.11 -0.07 0.35 -0.75 4.76 4.40 1xa1C1 ASN 15 HB2 0.36 -0.07 -0.13 -0.04 2.88 3.00 1xa1C1 ASN 15 HB3 0.27 0.25 0.20 -0.04 2.79 3.46 1xa1C1 ASN 15 HD21 0.25 -0.05 -0.01 -0.04 7.03 7.18 1xa1C1 ASN 15 HD22 0.30 0.28 0.01 -0.04 7.74 8.29 1xa1C1 ASP 16 H 0.09 0.16 0.22 -0.55 8.40 8.32 1xa1C1 ASP 16 HA 0.08 -0.00 0.63 -0.75 4.63 4.58 1xa1C1 ASP 16 HB2 0.04 0.06 0.20 -0.04 2.71 2.97 1xa1C1 ASP 16 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1xa1C1 TYR 17 H 0.10 0.19 0.24 -0.55 8.29 8.27 1xa1C1 TYR 17 HA 0.01 0.26 0.94 -0.75 4.56 5.01 1xa1C1 TYR 17 HB2 0.05 0.20 -0.15 -0.04 3.06 3.12 1xa1C1 TYR 17 HB3 0.02 -0.02 0.12 -0.04 2.98 3.06 1xa1C1 TYR 17 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 1xa1C1 TYR 17 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.74 1xa1C1 GLN 18 H -0.25 0.64 0.34 -0.55 8.47 8.65 1xa1C1 GLN 18 HA -0.30 0.12 0.96 -0.75 4.36 4.39 1xa1C1 GLN 18 HB2 -0.17 0.02 -0.06 -0.04 2.15 1.90 1xa1C1 GLN 18 HB3 -0.17 -0.02 0.12 -0.04 2.02 1.91 1xa1C1 GLN 18 HG2 0.06 0.05 -0.33 -0.04 2.40 2.14 1xa1C1 GLN 18 HG3 -0.03 -0.00 0.05 -0.04 2.39 2.36 1xa1C1 GLN 18 HE21 0.13 -0.00 -0.03 -0.04 6.97 7.02 1xa1C1 GLN 18 HE22 0.11 0.02 -0.05 -0.04 7.69 7.73 1xa1C1 ILE 19 H -0.32 0.16 0.16 -0.55 8.25 7.70 1xa1C1 ILE 19 HA -0.10 0.15 0.73 -0.75 4.18 4.20 1xa1C1 ILE 19 HB -0.07 0.00 0.17 -0.04 1.89 1.96 1xa1C1 ILE 19 HG12 0.07 -0.04 0.10 -0.04 1.49 1.58 1xa1C1 ILE 19 HG13 -0.36 0.00 0.04 -0.04 1.21 0.85 1xa1C1 ILE 19 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.87 1xa1C1 ILE 19 HD13 0.06 0.01 0.05 -0.04 0.88 0.95 1xa1C1 LEU 20 H 0.15 0.64 0.36 -0.55 8.37 8.97 1xa1C1 LEU 20 HA 0.08 0.20 0.83 -0.75 4.35 4.70 1xa1C1 LEU 20 HB2 0.28 -0.09 -0.27 -0.04 1.64 1.51 1xa1C1 LEU 20 HB3 0.11 -0.01 -0.16 -0.04 1.64 1.54 1xa1C1 LEU 20 HG 0.26 0.05 -0.29 -0.04 1.64 1.62 1xa1C1 LEU 20 HD13 0.41 -0.01 -0.29 -0.04 0.93 1.00 1xa1C1 LEU 20 HD23 0.17 0.04 -0.14 -0.04 0.89 0.92 1xa1C1 ASP 21 H 0.01 0.30 0.09 -0.55 8.40 8.25 1xa1C1 ASP 21 HA 0.03 0.11 0.86 -0.75 4.63 4.86 1xa1C1 ASP 21 HB2 0.03 0.07 0.04 -0.04 2.71 2.82 1xa1C1 ASP 21 HB3 -0.02 0.06 0.21 -0.04 2.70 2.91 1xa1C1 LYS 22 H -1.23 0.21 -0.03 -0.55 8.42 6.82 1xa1C1 LYS 22 HA -0.26 0.25 0.89 -0.75 4.32 4.45 1xa1C1 LYS 22 HB2 -0.62 0.03 0.01 -0.04 1.87 1.26 1xa1C1 LYS 22 HB3 -0.17 -0.01 0.13 -0.04 1.79 1.70 1xa1C1 LYS 22 HG2 -0.15 -0.12 -0.36 -0.04 1.46 0.80 1xa1C1 LYS 22 HG3 -0.18 0.05 -0.11 -0.04 1.46 1.18 1xa1C1 LYS 22 HD2 -0.19 0.02 -0.04 -0.04 1.69 1.44 1xa1C1 LYS 22 HD3 -0.16 0.08 0.01 -0.04 1.68 1.57 1xa1C1 LYS 22 HE2 -0.04 -0.13 -0.19 -0.04 2.99 2.59 1xa1C1 LYS 22 HE3 -0.09 0.04 -0.13 -0.04 2.99 2.78 1xa1C1 SER 23 H -0.34 0.13 -0.15 -0.55 8.46 7.55 1xa1C1 SER 23 HA -0.08 0.14 0.35 -0.75 4.49 4.15 1xa1C1 SER 23 HB2 0.03 0.12 0.02 -0.04 3.95 4.08 1xa1C1 SER 23 HB3 0.04 -0.01 0.09 -0.04 3.93 4.02 1xa1C1 LYS 24 H -0.08 0.06 -0.32 -0.55 8.42 7.52 1xa1C1 LYS 24 HA -0.01 0.12 0.38 -0.75 4.32 4.06 1xa1C1 LYS 24 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.82 1xa1C1 LYS 24 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.71 1xa1C1 LYS 24 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1xa1C1 LYS 24 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 1xa1C1 LYS 24 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 1xa1C1 LYS 24 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.56 1xa1C1 LYS 24 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1xa1C1 LYS 24 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xa1C1 ILE 25 H -0.04 0.05 -0.17 -0.55 8.25 7.54 1xa1C1 ILE 25 HA -0.04 0.10 0.43 -0.75 4.18 3.91 1xa1C1 ILE 25 HB -0.04 0.00 0.07 -0.04 1.89 1.88 1xa1C1 ILE 25 HG12 -0.09 0.03 -0.05 -0.04 1.49 1.34 1xa1C1 ILE 25 HG13 -0.07 -0.08 -0.06 -0.04 1.21 0.96 1xa1C1 ILE 25 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.61 1xa1C1 ILE 25 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.62 1xa1C1 PHE 26 H 0.27 0.41 -0.14 -0.55 8.34 8.32 1xa1C1 PHE 26 HA -0.01 -0.02 0.37 -0.75 4.62 4.19 1xa1C1 PHE 26 HB2 0.03 -0.01 0.02 -0.04 3.15 3.14 1xa1C1 PHE 26 HB3 0.07 0.29 -0.17 -0.04 3.06 3.21 1xa1C1 PHE 26 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 1xa1C1 PHE 26 HE2 0.12 -0.03 -0.27 -0.04 7.38 7.16 1xa1C1 PHE 26 HZ 0.29 0.13 -0.37 -0.04 7.32 7.34 1xa1C1 GLY 27 H 0.10 0.30 -0.48 -0.55 8.43 7.80 1xa1C1 GLY 27 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 1xa1C1 GLY 27 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 1xa1C1 SER 28 H 0.02 0.10 0.23 -0.55 8.46 8.27 1xa1C1 SER 28 HA 0.04 0.10 0.45 -0.75 4.49 4.33 1xa1C1 SER 28 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 1xa1C1 SER 28 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 1xa1C1 ASN 29 H 0.07 0.60 -0.16 -0.55 8.53 8.49 1xa1C1 ASN 29 HA 0.04 0.12 0.79 -0.75 4.76 4.95 1xa1C1 ASN 29 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 1xa1C1 ASN 29 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1xa1C1 ASN 29 HD21 -0.07 -0.07 0.03 -0.04 7.03 6.87 1xa1C1 ASN 29 HD22 -0.09 0.27 0.10 -0.04 7.74 7.97 1xa1C1 SER 30 H 0.07 0.40 0.25 -0.55 8.46 8.64 1xa1C1 SER 30 HA 0.19 0.22 0.83 -0.75 4.49 4.97 1xa1C1 SER 30 HB2 0.03 -0.01 0.07 -0.04 3.95 3.99 1xa1C1 SER 30 HB3 0.05 0.09 -0.14 -0.04 3.93 3.89 1xa1C1 GLY 31 H -0.02 0.29 0.20 -0.55 8.43 8.36 1xa1C1 GLY 31 HA2 0.01 -0.00 0.39 -0.51 4.01 3.90 1xa1C1 GLY 31 HA3 0.17 0.32 0.65 -0.51 4.01 4.65 1xa1C1 SER 32 H 0.28 0.67 0.37 -0.55 8.46 9.24 1xa1C1 SER 32 HA -0.16 0.14 0.82 -0.75 4.49 4.54 1xa1C1 SER 32 HB2 0.08 0.12 0.13 -0.04 3.95 4.25 1xa1C1 SER 32 HB3 -0.01 -0.01 -0.17 -0.04 3.93 3.70 1xa1C1 PHE 33 H 0.35 0.50 0.33 -0.55 8.34 8.96 1xa1C1 PHE 33 HA 0.36 0.32 0.99 -0.75 4.62 5.53 1xa1C1 PHE 33 HB2 0.52 0.04 -0.05 -0.04 3.15 3.63 1xa1C1 PHE 33 HB3 0.40 -0.14 0.09 -0.04 3.06 3.37 1xa1C1 PHE 33 HD2 0.26 -0.07 -0.16 -0.04 7.28 7.27 1xa1C1 PHE 33 HE2 0.10 -0.01 -0.16 -0.04 7.38 7.27 1xa1C1 PHE 33 HZ -0.01 -0.00 -0.16 -0.04 7.32 7.11 1xa1C1 VAL 34 H -0.26 0.64 0.37 -0.55 8.24 8.44 1xa1C1 VAL 34 HA 0.08 0.23 1.09 -0.75 4.13 4.78 1xa1C1 VAL 34 HB 0.10 0.01 0.07 -0.04 2.12 2.27 1xa1C1 VAL 34 HG13 0.26 0.01 -0.13 -0.04 0.97 1.07 1xa1C1 VAL 34 HG23 0.15 -0.04 -0.26 -0.04 0.95 0.77 1xa1C1 MET 35 H 0.19 0.65 0.41 -0.55 8.47 9.17 1xa1C1 MET 35 HA 0.19 0.33 0.99 -0.75 4.52 5.29 1xa1C1 MET 35 HB2 0.02 -0.04 -0.08 -0.04 2.15 2.01 1xa1C1 MET 35 HB3 0.24 -0.04 0.07 -0.04 2.03 2.26 1xa1C1 MET 35 HG2 0.29 -0.03 -0.26 -0.04 2.63 2.59 1xa1C1 MET 35 HG3 0.33 0.12 -0.01 -0.04 2.56 2.96 1xa1C1 MET 35 HE3 -0.36 -0.00 -0.13 -0.04 2.10 1.57 1xa1C1 TYR 36 H 0.36 0.78 0.39 -0.55 8.29 9.27 1xa1C1 TYR 36 HA -0.09 0.35 1.08 -0.75 4.56 5.15 1xa1C1 TYR 36 HB2 -0.40 -0.02 -0.08 -0.04 3.06 2.52 1xa1C1 TYR 36 HB3 0.04 -0.08 0.15 -0.04 2.98 3.05 1xa1C1 TYR 36 HD2 -0.77 -0.06 -0.25 -0.04 7.15 6.04 1xa1C1 TYR 36 HE2 -0.11 0.02 -0.23 -0.04 6.85 6.49 1xa1C1 SER 37 H -0.20 0.60 0.27 -0.55 8.46 8.58 1xa1C1 SER 37 HA -0.26 0.19 0.92 -0.75 4.49 4.58 1xa1C1 SER 37 HB2 0.21 0.08 0.05 -0.04 3.95 4.25 1xa1C1 SER 37 HB3 0.05 0.05 0.14 -0.04 3.93 4.12 1xa1C1 MET 38 H -0.31 0.54 0.40 -0.55 8.47 8.55 1xa1C1 MET 38 HA -0.18 0.13 0.45 -0.75 4.52 4.15 1xa1C1 MET 38 HB2 -0.11 -0.13 0.27 -0.04 2.15 2.14 1xa1C1 MET 38 HB3 -0.03 0.06 0.05 -0.04 2.03 2.07 1xa1C1 MET 38 HG2 0.10 0.12 0.07 -0.04 2.63 2.88 1xa1C1 MET 38 HG3 0.05 -0.01 0.04 -0.04 2.56 2.60 1xa1C1 MET 38 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 1xa1C1 LYS 39 H -0.20 -0.00 0.05 -0.55 8.42 7.71 1xa1C1 LYS 39 HA -0.06 0.14 0.40 -0.75 4.32 4.05 1xa1C1 LYS 39 HB2 -0.09 0.04 0.19 -0.04 1.87 1.98 1xa1C1 LYS 39 HB3 -0.10 -0.11 0.13 -0.04 1.79 1.67 1xa1C1 LYS 39 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.20 1xa1C1 LYS 39 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1xa1C1 LYS 39 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1xa1C1 LYS 39 HD3 -0.02 0.18 0.12 -0.04 1.68 1.93 1xa1C1 LYS 39 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1xa1C1 LYS 39 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1xa1C1 LYS 40 H -0.11 -0.04 -0.18 -0.55 8.42 7.54 1xa1C1 LYS 40 HA -0.02 0.17 0.53 -0.75 4.32 4.25 1xa1C1 LYS 40 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.78 1xa1C1 LYS 40 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1xa1C1 LYS 40 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1xa1C1 LYS 40 HG3 0.01 -0.10 -0.03 -0.04 1.46 1.29 1xa1C1 LYS 40 HD2 0.22 -0.03 -0.04 -0.04 1.69 1.79 1xa1C1 LYS 40 HD3 0.15 0.02 -0.04 -0.04 1.68 1.77 1xa1C1 LYS 40 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1xa1C1 LYS 40 HE3 0.11 0.00 -0.05 -0.04 2.99 3.02 1xa1C1 ASP 41 H -0.19 0.15 -0.60 -0.55 8.40 7.21 1xa1C1 ASP 41 HA -0.18 0.08 0.31 -0.75 4.63 4.09 1xa1C1 ASP 41 HB2 0.03 0.08 -0.03 -0.04 2.71 2.74 1xa1C1 ASP 41 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 1xa1C1 LYS 42 H -0.38 0.15 -0.04 -0.55 8.42 7.59 1xa1C1 LYS 42 HA 0.04 0.31 0.86 -0.75 4.32 4.78 1xa1C1 LYS 42 HB2 -0.06 0.20 -0.26 -0.04 1.87 1.71 1xa1C1 LYS 42 HB3 -0.07 -0.19 -0.11 -0.04 1.79 1.37 1xa1C1 LYS 42 HG2 -0.84 -0.03 -0.44 -0.04 1.46 0.10 1xa1C1 LYS 42 HG3 -0.18 0.10 -0.38 -0.04 1.46 0.97 1xa1C1 LYS 42 HD2 -0.09 0.01 -0.13 -0.04 1.69 1.45 1xa1C1 LYS 42 HD3 -0.09 -0.06 -0.13 -0.04 1.68 1.36 1xa1C1 LYS 42 HE2 -0.71 0.01 -0.20 -0.04 2.99 2.05 1xa1C1 LYS 42 HE3 -0.18 -0.01 -0.27 -0.04 2.99 2.49 1xa1C1 TYR 43 H 0.25 0.67 0.26 -0.55 8.29 8.93 1xa1C1 TYR 43 HA 0.29 0.28 1.10 -0.75 4.56 5.47 1xa1C1 TYR 43 HB2 0.21 0.09 0.11 -0.04 3.06 3.43 1xa1C1 TYR 43 HB3 0.24 -0.08 -0.04 -0.04 2.98 3.06 1xa1C1 TYR 43 HD2 0.20 0.05 -0.11 -0.04 7.15 7.24 1xa1C1 TYR 43 HE2 0.02 -0.00 -0.14 -0.04 6.85 6.69 1xa1C1 TYR 44 H 0.49 0.74 0.38 -0.55 8.29 9.35 1xa1C1 TYR 44 HA 0.15 0.29 0.95 -0.75 4.56 5.20 1xa1C1 TYR 44 HB2 0.21 -0.08 0.15 -0.04 3.06 3.31 1xa1C1 TYR 44 HB3 0.17 -0.01 -0.02 -0.04 2.98 3.08 1xa1C1 TYR 44 HD2 0.11 0.09 -0.13 -0.04 7.15 7.18 1xa1C1 TYR 44 HE2 0.06 -0.04 -0.12 -0.04 6.85 6.72 1xa1C1 ILE 45 H 0.23 0.55 0.26 -0.55 8.25 8.75 1xa1C1 ILE 45 HA 0.31 0.38 1.24 -0.75 4.18 5.35 1xa1C1 ILE 45 HB 0.45 -0.07 0.04 -0.04 1.89 2.27 1xa1C1 ILE 45 HG12 0.30 0.06 -0.17 -0.04 1.49 1.64 1xa1C1 ILE 45 HG13 0.47 -0.04 -0.41 -0.04 1.21 1.19 1xa1C1 ILE 45 HG23 0.18 -0.03 -0.33 -0.04 0.93 0.70 1xa1C1 ILE 45 HD13 0.10 0.01 -0.10 -0.04 0.88 0.85 1xa1C1 TYR 46 H 0.44 0.71 0.33 -0.55 8.29 9.22 1xa1C1 TYR 46 HA 0.09 0.25 0.94 -0.75 4.56 5.09 1xa1C1 TYR 46 HB2 0.13 -0.04 -0.01 -0.04 3.06 3.10 1xa1C1 TYR 46 HB3 0.22 0.01 0.24 -0.04 2.98 3.40 1xa1C1 TYR 46 HD2 -0.23 0.16 0.03 -0.04 7.15 7.06 1xa1C1 TYR 46 HE2 -1.04 0.07 -0.08 -0.04 6.85 5.75 1xa1C1 ASN 47 H -0.02 0.21 0.17 -0.55 8.53 8.35 1xa1C1 ASN 47 HA -0.14 0.01 0.41 -0.75 4.76 4.29 1xa1C1 ASN 47 HB2 -0.61 0.24 0.10 -0.04 2.88 2.58 1xa1C1 ASN 47 HB3 -0.24 -0.12 0.27 -0.04 2.79 2.66 1xa1C1 ASN 47 HD21 -0.45 -0.03 0.07 -0.04 7.03 6.57 1xa1C1 ASN 47 HD22 -0.62 0.61 0.23 -0.04 7.74 7.92 1xa1C1 GLU 48 H 0.07 0.16 0.05 -0.55 8.60 8.33 1xa1C1 GLU 48 HA 0.08 0.10 0.16 -0.75 4.29 3.87 1xa1C1 GLU 48 HB2 0.21 0.02 0.06 -0.04 2.09 2.35 1xa1C1 GLU 48 HB3 0.08 -0.00 0.06 -0.04 1.99 2.08 1xa1C1 GLU 48 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1xa1C1 GLU 48 HG3 -0.10 0.06 -0.05 -0.04 2.34 2.21 1xa1C1 LYS 49 H 0.01 0.06 -0.09 -0.55 8.42 7.85 1xa1C1 LYS 49 HA 0.01 0.18 0.43 -0.75 4.32 4.18 1xa1C1 LYS 49 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 1xa1C1 LYS 49 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 1xa1C1 LYS 49 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 1xa1C1 LYS 49 HG3 -0.01 -0.22 0.03 -0.04 1.46 1.22 1xa1C1 LYS 49 HD2 0.01 -0.01 -0.22 -0.04 1.69 1.43 1xa1C1 LYS 49 HD3 0.00 0.03 -0.18 -0.04 1.68 1.49 1xa1C1 LYS 49 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1xa1C1 LYS 49 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xa1C1 GLU 50 H -0.01 0.05 -0.20 -0.55 8.60 7.89 1xa1C1 GLU 50 HA 0.06 0.07 0.44 -0.75 4.29 4.11 1xa1C1 GLU 50 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1xa1C1 GLU 50 HB3 -0.04 0.13 0.11 -0.04 1.99 2.14 1xa1C1 GLU 50 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.23 1xa1C1 GLU 50 HG3 0.08 -0.00 -0.36 -0.04 2.34 2.02 1xa1C1 SER 51 H 0.05 0.44 -0.24 -0.55 8.46 8.17 1xa1C1 SER 51 HA 0.15 -0.02 0.44 -0.75 4.49 4.30 1xa1C1 SER 51 HB2 0.13 -0.12 -0.02 -0.04 3.95 3.90 1xa1C1 SER 51 HB3 0.09 0.15 -0.06 -0.04 3.93 4.07 1xa1C1 ARG 52 H 0.07 0.41 -0.53 -0.55 8.46 7.86 1xa1C1 ARG 52 HA 0.14 -0.03 0.74 -0.75 4.34 4.44 1xa1C1 ARG 52 HB2 0.04 0.15 0.16 -0.04 1.90 2.21 1xa1C1 ARG 52 HB3 0.07 0.06 0.20 -0.04 1.80 2.09 1xa1C1 ARG 52 HG2 0.19 -0.06 -0.01 -0.04 1.67 1.75 1xa1C1 ARG 52 HG3 0.07 -0.03 -0.09 -0.04 1.67 1.58 1xa1C1 ARG 52 HD2 -0.03 -0.10 -0.05 -0.04 3.22 3.00 1xa1C1 ARG 52 HD3 -0.07 0.20 0.06 -0.04 3.22 3.37 1xa1C1 LYS 53 H 0.06 0.37 -0.21 -0.55 8.42 8.09 1xa1C1 LYS 53 HA -0.08 0.02 0.61 -0.75 4.32 4.12 1xa1C1 LYS 53 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1xa1C1 LYS 53 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 1xa1C1 LYS 53 HG2 -0.84 0.08 -0.24 -0.04 1.46 0.42 1xa1C1 LYS 53 HG3 -0.23 -0.04 0.03 -0.04 1.46 1.18 1xa1C1 LYS 53 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1xa1C1 LYS 53 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.70 1xa1C1 LYS 53 HE2 -0.12 0.06 -0.05 -0.04 2.99 2.84 1xa1C1 LYS 53 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 1xa1C1 ARG 54 H -0.19 0.14 0.08 -0.55 8.46 7.94 1xa1C1 ARG 54 HA -0.06 0.17 0.23 -0.75 4.34 3.93 1xa1C1 ARG 54 HB2 -0.07 0.07 -0.04 -0.04 1.90 1.83 1xa1C1 ARG 54 HB3 -0.01 -0.07 -0.35 -0.04 1.80 1.32 1xa1C1 ARG 54 HG2 -0.02 -0.18 -0.28 -0.04 1.67 1.15 1xa1C1 ARG 54 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 1xa1C1 ARG 54 HD2 0.04 0.36 0.02 -0.04 3.22 3.60 1xa1C1 ARG 54 HD3 0.02 -0.03 -0.16 -0.04 3.22 3.01 1xa1C1 TYR 55 H 0.22 0.68 0.26 -0.55 8.29 8.89 1xa1C1 TYR 55 HA 0.11 0.15 0.72 -0.75 4.56 4.78 1xa1C1 TYR 55 HB2 0.02 0.03 -0.04 -0.04 3.06 3.03 1xa1C1 TYR 55 HB3 0.11 -0.00 0.05 -0.04 2.98 3.09 1xa1C1 TYR 55 HD2 -0.24 0.00 -0.03 -0.04 7.15 6.84 1xa1C1 TYR 55 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1xa1C1 SER 56 H 0.30 0.12 0.11 -0.55 8.46 8.44 1xa1C1 SER 56 HA 0.22 0.43 0.62 -0.75 4.49 5.01 1xa1C1 SER 56 HB2 0.17 0.11 0.11 -0.04 3.95 4.29 1xa1C1 SER 56 HB3 0.25 -0.03 0.14 -0.04 3.93 4.25 1xa1C1 PRO 57 HA -0.16 0.13 0.42 -0.51 4.44 4.32 1xa1C1 PRO 57 HB2 0.02 -0.11 -0.08 -0.04 2.28 2.07 1xa1C1 PRO 57 HB3 -0.05 0.03 -0.02 -0.04 2.02 1.94 1xa1C1 PRO 57 HG2 0.18 0.09 0.09 -0.04 2.03 2.35 1xa1C1 PRO 57 HG3 0.15 -0.00 -0.05 -0.04 2.03 2.09 1xa1C1 PRO 57 HD2 0.17 0.19 0.24 -0.04 3.68 4.24 1xa1C1 PRO 57 HD3 0.19 0.09 0.04 -0.04 3.65 3.92 1xa1C1 ASN 58 H 0.25 0.24 -0.14 -0.55 8.53 8.33 1xa1C1 ASN 58 HA 0.24 0.08 0.32 -0.75 4.76 4.64 1xa1C1 ASN 58 HB2 0.35 0.02 -0.12 -0.04 2.88 3.09 1xa1C1 ASN 58 HB3 0.22 -0.03 0.26 -0.04 2.79 3.20 1xa1C1 ASN 58 HD21 0.22 -0.04 -0.05 -0.04 7.03 7.12 1xa1C1 ASN 58 HD22 0.38 0.11 -0.33 -0.04 7.74 7.86 1xa1C1 SER 59 H 0.19 0.04 0.32 -0.55 8.46 8.46 1xa1C1 SER 59 HA 0.12 0.02 0.20 -0.75 4.49 4.07 1xa1C1 SER 59 HB2 0.10 -0.01 0.27 -0.04 3.95 4.26 1xa1C1 SER 59 HB3 -0.03 0.09 0.19 -0.04 3.93 4.14 1xa1C1 THR 60 H -0.00 0.34 -0.27 -0.55 8.28 7.80 1xa1C1 THR 60 HA -0.17 0.12 0.44 -0.75 4.39 4.02 1xa1C1 THR 60 HB -0.30 -0.03 0.02 -0.04 4.32 3.96 1xa1C1 THR 60 HG23 -0.16 0.02 -0.17 -0.04 1.22 0.87 1xa1C1 TYR 61 H 0.07 0.54 -0.37 -0.55 8.29 7.98 1xa1C1 TYR 61 HA -0.05 0.06 0.43 -0.75 4.56 4.24 1xa1C1 TYR 61 HB2 -0.02 0.02 -0.01 -0.04 3.06 3.01 1xa1C1 TYR 61 HB3 -0.35 0.08 -0.07 -0.04 2.98 2.59 1xa1C1 TYR 61 HD2 -1.01 0.02 -0.12 -0.04 7.15 6.00 1xa1C1 TYR 61 HE2 -0.63 0.05 -0.11 -0.04 6.85 6.12 1xa1C1 LYS 62 H -0.33 0.44 -0.45 -0.55 8.42 7.53 1xa1C1 LYS 62 HA -0.74 -0.04 0.42 -0.75 4.32 3.21 1xa1C1 LYS 62 HB2 -0.64 0.21 0.05 -0.04 1.87 1.45 1xa1C1 LYS 62 HB3 -1.70 -0.04 -0.01 -0.04 1.79 -0.00 1xa1C1 LYS 62 HG2 -0.82 -0.08 -0.05 -0.04 1.46 0.47 1xa1C1 LYS 62 HG3 -0.37 -0.02 0.04 -0.04 1.46 1.07 1xa1C1 LYS 62 HD2 -0.37 0.09 0.03 -0.04 1.69 1.40 1xa1C1 LYS 62 HD3 -1.21 0.01 -0.08 -0.04 1.68 0.37 1xa1C1 LYS 62 HE2 -0.08 -0.00 -0.51 -0.04 2.99 2.36 1xa1C1 LYS 62 HE3 -0.08 -0.06 -0.16 -0.04 2.99 2.65 1xa1C1 ILE 63 H -0.44 0.44 -0.35 -0.55 8.25 7.35 1xa1C1 ILE 63 HA -0.45 0.07 0.42 -0.75 4.18 3.47 1xa1C1 ILE 63 HB -0.68 0.10 0.09 -0.04 1.89 1.36 1xa1C1 ILE 63 HG12 -0.50 0.00 -0.02 -0.04 1.49 0.93 1xa1C1 ILE 63 HG13 -0.42 -0.02 0.04 -0.04 1.21 0.77 1xa1C1 ILE 63 HG23 -1.10 -0.01 -0.17 -0.04 0.93 -0.39 1xa1C1 ILE 63 HD13 -0.72 0.02 0.01 -0.04 0.88 0.15 1xa1C1 TYR 64 H -0.60 0.31 -0.24 -0.55 8.29 7.20 1xa1C1 TYR 64 HA -0.80 0.07 0.38 -0.75 4.56 3.46 1xa1C1 TYR 64 HB2 -1.44 0.09 0.07 -0.04 3.06 1.75 1xa1C1 TYR 64 HB3 -1.22 -0.01 -0.05 -0.04 2.98 1.66 1xa1C1 TYR 64 HD2 -0.40 0.01 -0.03 -0.04 7.15 6.69 1xa1C1 TYR 64 HE2 -0.13 0.05 -0.13 -0.04 6.85 6.61 1xa1C1 LEU 65 H -0.80 0.46 -0.04 -0.55 8.37 7.44 1xa1C1 LEU 65 HA -0.25 0.04 0.41 -0.75 4.35 3.80 1xa1C1 LEU 65 HB2 -0.38 0.02 0.07 -0.04 1.64 1.31 1xa1C1 LEU 65 HB3 -0.10 0.02 -0.03 -0.04 1.64 1.50 1xa1C1 LEU 65 HG -0.88 0.02 -0.08 -0.04 1.64 0.66 1xa1C1 LEU 65 HD13 -1.25 0.00 -0.14 -0.04 0.93 -0.50 1xa1C1 LEU 65 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 1xa1C1 ALA 66 H -0.26 0.53 -0.39 -0.55 8.40 7.73 1xa1C1 ALA 66 HA 0.04 0.01 0.44 -0.75 4.34 4.08 1xa1C1 ALA 66 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1xa1C1 MET 67 H -0.37 0.52 -0.07 -0.55 8.47 8.00 1xa1C1 MET 67 HA -0.12 -0.00 0.37 -0.75 4.52 4.01 1xa1C1 MET 67 HB2 -0.46 0.08 0.09 -0.04 2.15 1.82 1xa1C1 MET 67 HB3 -0.56 0.06 0.11 -0.04 2.03 1.59 1xa1C1 MET 67 HG2 -1.03 0.03 -0.07 -0.04 2.63 1.52 1xa1C1 MET 67 HG3 -0.39 -0.03 -0.17 -0.04 2.56 1.93 1xa1C1 MET 67 HE3 -0.20 0.01 -0.17 -0.04 2.10 1.70 1xa1C1 PHE 68 H -0.28 0.70 -0.19 -0.55 8.34 8.01 1xa1C1 PHE 68 HA 0.27 0.01 0.41 -0.75 4.62 4.55 1xa1C1 PHE 68 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 1xa1C1 PHE 68 HB3 0.26 -0.03 -0.03 -0.04 3.06 3.22 1xa1C1 PHE 68 HD2 0.22 -0.04 -0.15 -0.04 7.28 7.27 1xa1C1 PHE 68 HE2 0.17 -0.02 -0.11 -0.04 7.38 7.38 1xa1C1 PHE 68 HZ 0.04 -0.02 -0.14 -0.04 7.32 7.16 1xa1C1 GLY 69 H 0.08 0.62 -0.18 -0.55 8.43 8.40 1xa1C1 GLY 69 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 1xa1C1 GLY 69 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 1xa1C1 LEU 70 H 0.05 0.65 -0.10 -0.55 8.37 8.43 1xa1C1 LEU 70 HA 0.05 0.28 0.53 -0.75 4.35 4.45 1xa1C1 LEU 70 HB2 0.06 0.12 0.16 -0.04 1.64 1.93 1xa1C1 LEU 70 HB3 0.05 -0.12 0.02 -0.04 1.64 1.55 1xa1C1 LEU 70 HG 0.01 0.08 0.00 -0.04 1.64 1.69 1xa1C1 LEU 70 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1xa1C1 LEU 70 HD23 0.01 0.00 -0.16 -0.04 0.89 0.69 1xa1C1 ASP 71 H 0.21 0.57 -0.10 -0.55 8.40 8.53 1xa1C1 ASP 71 HA 0.24 -0.04 0.39 -0.75 4.63 4.46 1xa1C1 ASP 71 HB2 0.48 0.01 0.12 -0.04 2.71 3.28 1xa1C1 ASP 71 HB3 0.42 0.05 0.16 -0.04 2.70 3.28 1xa1C1 ARG 72 H 0.10 0.51 -0.20 -0.55 8.46 8.32 1xa1C1 ARG 72 HA -0.09 0.08 0.58 -0.75 4.34 4.16 1xa1C1 ARG 72 HB2 -0.08 0.09 0.09 -0.04 1.90 1.96 1xa1C1 ARG 72 HB3 -0.14 -0.02 0.14 -0.04 1.80 1.73 1xa1C1 ARG 72 HG2 -0.45 -0.04 0.01 -0.04 1.67 1.14 1xa1C1 ARG 72 HG3 -0.42 0.03 0.03 -0.04 1.67 1.27 1xa1C1 ARG 72 HD2 -1.56 -0.11 -0.01 -0.04 3.22 1.51 1xa1C1 ARG 72 HD3 -0.37 0.03 -0.05 -0.04 3.22 2.80 1xa1C1 HIS 73 H 0.25 0.32 -0.52 -0.55 8.41 7.90 1xa1C1 HIS 73 HA 0.01 0.16 0.30 -0.75 4.63 4.34 1xa1C1 HIS 73 HB2 -0.01 0.19 0.02 -0.04 3.26 3.42 1xa1C1 HIS 73 HB3 -0.00 -0.09 0.15 -0.04 3.20 3.22 1xa1C1 HIS 73 HD2 0.03 0.23 -0.14 -0.04 6.97 7.05 1xa1C1 HIS 73 HE1 0.01 -0.08 0.01 -0.04 7.75 7.65 1xa1C1 ILE 74 H 0.05 0.25 -0.18 -0.55 8.25 7.81 1xa1C1 ILE 74 HA 0.00 0.06 0.61 -0.75 4.18 4.10 1xa1C1 ILE 74 HB -0.02 -0.08 0.14 -0.04 1.89 1.88 1xa1C1 ILE 74 HG12 -0.02 -0.00 0.02 -0.04 1.49 1.45 1xa1C1 ILE 74 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.12 1xa1C1 ILE 74 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1xa1C1 ILE 74 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 1xa1C1 ILE 75 H 0.01 0.37 -0.13 -0.55 8.25 7.95 1xa1C1 ILE 75 HA -0.02 0.25 0.61 -0.75 4.18 4.27 1xa1C1 ILE 75 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 1xa1C1 ILE 75 HG12 -0.03 -0.08 -0.21 -0.04 1.49 1.13 1xa1C1 ILE 75 HG13 0.00 0.01 -0.31 -0.04 1.21 0.87 1xa1C1 ILE 75 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.62 1xa1C1 ILE 75 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 1xa1C1 ASN 76 H -0.01 0.54 -0.02 -0.55 8.53 8.49 1xa1C1 ASN 76 HA -0.04 0.17 0.46 -0.75 4.76 4.60 1xa1C1 ASN 76 HB2 -0.10 -0.01 0.13 -0.04 2.88 2.86 1xa1C1 ASN 76 HB3 -0.12 0.14 -0.13 -0.04 2.79 2.64 1xa1C1 ASN 76 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 1xa1C1 ASN 76 HD22 -0.04 0.11 -0.18 -0.04 7.74 7.59 1xa1C1 GLU 78 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 1xa1C1 GLU 78 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 1xa1C1 GLU 78 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1xa1C1 GLU 78 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.37 1xa1C1 GLU 78 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.34 1xa1C1 ASN 79 H -0.01 0.18 -1.23 -0.55 8.53 6.93 1xa1C1 ASN 79 HA 0.01 0.02 0.87 -0.75 4.76 4.91 1xa1C1 ASN 79 HB2 0.01 0.05 -0.25 -0.04 2.88 2.64 1xa1C1 ASN 79 HB3 0.00 0.03 0.02 -0.04 2.79 2.79 1xa1C1 ASN 79 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1xa1C1 ASN 79 HD22 0.01 0.00 -0.03 -0.04 7.74 7.69 1xa1C1 SER 80 H 0.01 0.11 0.16 -0.55 8.46 8.20 1xa1C1 SER 80 HA 0.02 0.25 0.85 -0.75 4.49 4.85 1xa1C1 SER 80 HB2 0.07 0.00 0.21 -0.04 3.95 4.19 1xa1C1 SER 80 HB3 0.02 0.25 0.08 -0.04 3.93 4.23 1xa1C1 ARG 81 H 0.04 0.02 0.06 -0.55 8.46 8.02 1xa1C1 ARG 81 HA 0.08 0.18 0.75 -0.75 4.34 4.59 1xa1C1 ARG 81 HB2 0.07 0.01 -0.08 -0.04 1.90 1.86 1xa1C1 ARG 81 HB3 0.06 0.01 0.09 -0.04 1.80 1.93 1xa1C1 ARG 81 HG2 0.03 0.01 0.05 -0.04 1.67 1.72 1xa1C1 ARG 81 HG3 0.03 -0.18 0.18 -0.04 1.67 1.67 1xa1C1 ARG 81 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1xa1C1 ARG 81 HD3 0.05 0.02 -0.02 -0.04 3.22 3.22 1xa1C1 MET 82 H 0.16 0.47 0.32 -0.55 8.47 8.86 1xa1C1 MET 82 HA 0.14 0.09 0.65 -0.75 4.52 4.65 1xa1C1 MET 82 HB2 0.25 -0.05 -0.04 -0.04 2.15 2.26 1xa1C1 MET 82 HB3 0.43 0.05 -0.05 -0.04 2.03 2.42 1xa1C1 MET 82 HG2 0.08 0.00 0.08 -0.04 2.63 2.75 1xa1C1 MET 82 HG3 -0.05 0.19 -0.10 -0.04 2.56 2.56 1xa1C1 MET 82 HE3 -0.74 0.03 -0.11 -0.04 2.10 1.25 1xa1C1 SER 83 H 0.17 0.16 0.13 -0.55 8.46 8.36 1xa1C1 SER 83 HA 0.23 -0.06 0.61 -0.75 4.49 4.52 1xa1C1 SER 83 HB2 0.13 0.01 0.14 -0.04 3.95 4.19 1xa1C1 SER 83 HB3 0.16 0.15 0.03 -0.04 3.93 4.22 1xa1C1 TRP 84 H 0.37 -0.03 0.04 -0.55 7.97 7.80 1xa1C1 TRP 84 HA -0.25 0.17 0.19 -0.75 4.62 3.98 1xa1C1 TRP 84 HB2 0.05 -0.15 -0.36 -0.04 3.23 2.73 1xa1C1 TRP 84 HB3 -0.20 -0.03 -0.05 -0.04 3.23 2.90 1xa1C1 TRP 84 HD1 -0.46 0.04 0.10 -0.04 7.22 6.86 1xa1C1 TRP 84 HE1 0.09 0.31 0.11 -0.04 10.20 10.67 1xa1C1 TRP 84 HE3 -0.37 -0.07 -0.12 -0.04 7.59 6.99 1xa1C1 TRP 84 HZ2 0.04 -0.00 -0.35 -0.04 7.44 7.08 1xa1C1 TRP 84 HZ3 -0.08 -0.04 -0.07 -0.04 7.13 6.89 1xa1C1 TRP 84 HH2 0.03 -0.04 -0.13 -0.04 7.19 7.01 1xa1C1 HIS 86 HA -2.28 -0.06 -0.14 -0.75 4.63 1.39 1xa1C1 HIS 86 HB2 -0.44 -0.00 0.12 -0.04 3.26 2.91 1xa1C1 HIS 86 HB3 -0.56 -0.03 0.13 -0.04 3.20 2.70 1xa1C1 HIS 86 HD2 -0.27 -0.02 -0.04 -0.04 6.97 6.60 1xa1C1 HIS 86 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 1xa1C1 LYS 87 H -0.67 0.15 0.16 -0.55 8.42 7.51 1xa1C1 LYS 87 HA -0.18 0.09 0.67 -0.75 4.32 4.14 1xa1C1 LYS 87 HB2 -0.19 0.02 -0.00 -0.04 1.87 1.66 1xa1C1 LYS 87 HB3 -0.19 -0.02 0.09 -0.04 1.79 1.63 1xa1C1 LYS 87 HG2 -0.73 0.02 -0.21 -0.04 1.46 0.50 1xa1C1 LYS 87 HG3 -0.23 -0.03 0.04 -0.04 1.46 1.21 1xa1C1 LYS 87 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 1xa1C1 LYS 87 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xa1C1 LYS 87 HE2 -0.16 0.06 -0.01 -0.04 2.99 2.84 1xa1C1 LYS 87 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1xa1C1 HIS 88 H 0.01 0.12 0.16 -0.55 8.41 8.15 1xa1C1 HIS 88 HA 0.30 0.11 0.62 -0.75 4.63 4.92 1xa1C1 HIS 88 HB2 0.10 0.02 0.06 -0.04 3.26 3.40 1xa1C1 HIS 88 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.19 1xa1C1 HIS 88 HD2 0.11 -0.01 0.00 -0.04 6.97 7.03 1xa1C1 HIS 88 HE1 -0.05 -0.07 -0.18 -0.04 7.75 7.41 1xa1C1 TYR 89 H -0.20 0.22 0.19 -0.55 8.29 7.95 1xa1C1 TYR 89 HA -0.08 0.20 0.80 -0.75 4.56 4.73 1xa1C1 TYR 89 HB2 0.22 0.04 0.02 -0.04 3.06 3.30 1xa1C1 TYR 89 HB3 0.04 -0.05 0.11 -0.04 2.98 3.03 1xa1C1 TYR 89 HD2 0.46 0.04 -0.06 -0.04 7.15 7.55 1xa1C1 TYR 89 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 1xa1C1 PRO 90 HA -0.27 0.13 0.47 -0.51 4.44 4.26 1xa1C1 PRO 90 HB2 -0.69 0.02 0.09 -0.04 2.28 1.67 1xa1C1 PRO 90 HB3 -0.29 0.04 0.10 -0.04 2.02 1.83 1xa1C1 PRO 90 HG2 -1.55 0.02 0.01 -0.04 2.03 0.48 1xa1C1 PRO 90 HG3 -0.42 0.06 0.07 -0.04 2.03 1.69 1xa1C1 PRO 90 HD2 -0.25 0.08 0.22 -0.04 3.68 3.69 1xa1C1 PRO 90 HD3 -0.14 0.18 0.17 -0.04 3.65 3.82 1xa1C1 PHE 91 H -0.54 0.10 -0.42 -0.55 8.34 6.93 1xa1C1 PHE 91 HA -0.19 0.19 0.89 -0.75 4.62 4.75 1xa1C1 PHE 91 HB2 -1.01 -0.06 0.08 -0.04 3.15 2.13 1xa1C1 PHE 91 HB3 -0.31 0.01 0.08 -0.04 3.06 2.79 1xa1C1 PHE 91 HD2 -1.47 0.01 0.02 -0.04 7.28 5.79 1xa1C1 PHE 91 HE2 -0.41 0.01 0.00 -0.04 7.38 6.94 1xa1C1 PHE 91 HZ -0.14 0.00 -0.00 -0.04 7.32 7.13 1xa1C1 ASP 92 H 0.04 0.21 0.11 -0.55 8.40 8.21 1xa1C1 ASP 92 HA -0.02 0.13 0.32 -0.75 4.63 4.32 1xa1C1 ASP 92 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1xa1C1 ASP 92 HB3 -0.01 0.06 0.04 -0.04 2.70 2.76 1xa1C1 ALA 93 H 0.10 0.04 -0.19 -0.55 8.40 7.80 1xa1C1 ALA 93 HA 0.07 0.10 0.36 -0.75 4.34 4.12 1xa1C1 ALA 93 HB3 0.14 0.01 0.02 -0.04 1.41 1.55 1xa1C1 TRP 94 H 0.41 0.27 -0.42 -0.55 7.97 7.68 1xa1C1 TRP 94 HA 0.08 0.13 0.71 -0.75 4.62 4.79 1xa1C1 TRP 94 HB2 0.23 0.13 0.06 -0.04 3.23 3.61 1xa1C1 TRP 94 HB3 0.20 -0.06 0.07 -0.04 3.23 3.39 1xa1C1 TRP 94 HD1 0.04 -0.10 -0.31 -0.04 7.22 6.81 1xa1C1 TRP 94 HE1 -0.09 0.46 -0.03 -0.04 10.20 10.50 1xa1C1 TRP 94 HE3 -0.38 0.05 0.04 -0.04 7.59 7.26 1xa1C1 TRP 94 HZ2 0.03 0.21 0.16 -0.04 7.44 7.79 1xa1C1 TRP 94 HZ3 0.20 0.03 0.08 -0.04 7.13 7.40 1xa1C1 TRP 94 HH2 0.22 0.03 0.13 -0.04 7.19 7.53 1xa1C1 ASN 95 H 0.06 0.41 -0.29 -0.55 8.53 8.17 1xa1C1 ASN 95 HA -0.62 0.11 0.53 -0.75 4.76 4.03 1xa1C1 ASN 95 HB2 -0.24 0.09 0.25 -0.04 2.88 2.94 1xa1C1 ASN 95 HB3 -0.69 -0.03 0.19 -0.04 2.79 2.22 1xa1C1 ASN 95 HD21 -0.38 0.41 0.07 -0.04 7.03 7.09 1xa1C1 ASN 95 HD22 -0.06 -0.06 -0.01 -0.04 7.74 7.57 1xa1C1 LYS 96 H -0.24 0.57 -0.23 -0.55 8.42 7.96 1xa1C1 LYS 96 HA -0.33 -0.01 0.56 -0.75 4.32 3.78 1xa1C1 LYS 96 HB2 -0.05 -0.09 0.10 -0.04 1.87 1.79 1xa1C1 LYS 96 HB3 -0.21 0.12 -0.11 -0.04 1.79 1.55 1xa1C1 LYS 96 HG2 -0.05 -0.08 -0.48 -0.04 1.46 0.81 1xa1C1 LYS 96 HG3 0.00 0.20 -0.19 -0.04 1.46 1.43 1xa1C1 LYS 96 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 1xa1C1 LYS 96 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.54 1xa1C1 LYS 96 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1xa1C1 LYS 96 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1xa1C1 GLU 97 H 0.12 0.06 0.16 -0.55 8.60 8.40 1xa1C1 GLU 97 HA 0.32 0.12 0.66 -0.75 4.29 4.64 1xa1C1 GLU 97 HB2 0.13 -0.04 0.18 -0.04 2.09 2.32 1xa1C1 GLU 97 HB3 0.09 -0.01 -0.03 -0.04 1.99 1.99 1xa1C1 GLU 97 HG2 0.14 0.08 0.00 -0.04 2.34 2.53 1xa1C1 GLU 97 HG3 0.17 -0.08 0.01 -0.04 2.34 2.39 1xa1C1 GLN 98 H 0.20 0.59 0.38 -0.55 8.47 9.09 1xa1C1 GLN 98 HA -0.07 0.12 0.82 -0.75 4.36 4.46 1xa1C1 GLN 98 HB2 -0.16 0.00 0.04 -0.04 2.15 1.98 1xa1C1 GLN 98 HB3 -0.49 -0.04 0.07 -0.04 2.02 1.52 1xa1C1 GLN 98 HG2 0.12 0.19 -0.25 -0.04 2.40 2.42 1xa1C1 GLN 98 HG3 -0.78 -0.12 -0.03 -0.04 2.39 1.41 1xa1C1 GLN 98 HE21 0.03 0.46 0.13 -0.04 6.97 7.54 1xa1C1 GLN 98 HE22 0.20 0.15 -0.07 -0.04 7.69 7.93 1xa1C1 ASP 99 H -0.16 0.06 0.15 -0.55 8.40 7.90 1xa1C1 ASP 99 HA -0.01 0.47 0.36 -0.75 4.63 4.69 1xa1C1 ASP 99 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.64 1xa1C1 ASP 99 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 1xa1C1 LEU 100 H -0.07 0.21 0.09 -0.55 8.37 8.05 1xa1C1 LEU 100 HA -0.48 0.09 0.28 -0.75 4.35 3.47 1xa1C1 LEU 100 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 1xa1C1 LEU 100 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 1xa1C1 LEU 100 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 1xa1C1 LEU 100 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1xa1C1 LEU 100 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.74 1xa1C1 ASN 101 H -0.11 0.06 -0.15 -0.55 8.53 7.78 1xa1C1 ASN 101 HA -0.07 0.18 0.44 -0.75 4.76 4.55 1xa1C1 ASN 101 HB2 -0.07 -0.10 0.06 -0.04 2.88 2.73 1xa1C1 ASN 101 HB3 -0.06 0.10 -0.03 -0.04 2.79 2.76 1xa1C1 ASN 101 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.95 1xa1C1 ASN 101 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 1xa1C1 THR 102 H -0.16 0.01 -0.13 -0.55 8.28 7.45 1xa1C1 THR 102 HA -0.10 0.12 0.46 -0.75 4.39 4.12 1xa1C1 THR 102 HB -0.10 0.08 0.09 -0.04 4.32 4.35 1xa1C1 THR 102 HG23 -0.07 0.00 0.03 -0.04 1.22 1.14 1xa1C1 ALA 103 H -0.43 0.55 -0.11 -0.55 8.40 7.86 1xa1C1 ALA 103 HA -0.46 -0.01 0.36 -0.75 4.34 3.49 1xa1C1 ALA 103 HB3 -1.23 0.01 0.03 -0.04 1.41 0.18 1xa1C1 MET 104 H -0.14 0.65 -0.10 -0.55 8.47 8.33 1xa1C1 MET 104 HA 0.00 -0.04 0.46 -0.75 4.52 4.19 1xa1C1 MET 104 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 1xa1C1 MET 104 HB3 -0.04 0.25 0.17 -0.04 2.03 2.36 1xa1C1 MET 104 HG2 -0.06 0.03 -0.23 -0.04 2.63 2.33 1xa1C1 MET 104 HG3 -0.07 0.02 -0.11 -0.04 2.56 2.36 1xa1C1 MET 104 HE3 -0.08 0.03 -0.17 -0.04 2.10 1.83 1xa1C1 GLN 105 H -0.08 0.44 -0.07 -0.55 8.47 8.21 1xa1C1 GLN 105 HA -0.02 0.08 0.45 -0.75 4.36 4.11 1xa1C1 GLN 105 HB2 -0.05 0.16 0.21 -0.04 2.15 2.44 1xa1C1 GLN 105 HB3 -0.05 -0.02 0.20 -0.04 2.02 2.11 1xa1C1 GLN 105 HG2 -0.02 -0.06 -0.15 -0.04 2.40 2.13 1xa1C1 GLN 105 HG3 -0.02 0.03 0.08 -0.04 2.39 2.43 1xa1C1 GLN 105 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.86 1xa1C1 GLN 105 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.58 1xa1C1 ASN 106 H -0.06 0.49 -0.18 -0.55 8.53 8.23 1xa1C1 ASN 106 HA 0.04 0.12 0.71 -0.75 4.76 4.87 1xa1C1 ASN 106 HB2 -0.00 0.14 0.01 -0.04 2.88 2.99 1xa1C1 ASN 106 HB3 0.21 -0.13 0.04 -0.04 2.79 2.87 1xa1C1 ASN 106 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1xa1C1 ASN 106 HD22 0.03 0.03 -0.02 -0.04 7.74 7.73 1xa1C1 SER 107 H -0.05 0.25 -0.59 -0.55 8.46 7.53 1xa1C1 SER 107 HA -0.10 0.07 0.34 -0.75 4.49 4.05 1xa1C1 SER 107 HB2 0.01 0.09 -0.09 -0.04 3.95 3.91 1xa1C1 SER 107 HB3 0.12 0.01 0.05 -0.04 3.93 4.07 1xa1C1 VAL 108 H -0.24 0.56 0.07 -0.55 8.24 8.08 1xa1C1 VAL 108 HA -2.09 0.09 0.32 -0.75 4.13 1.69 1xa1C1 VAL 108 HB -0.78 -0.08 0.18 -0.04 2.12 1.40 1xa1C1 VAL 108 HG13 -1.47 -0.05 -0.02 -0.04 0.97 -0.62 1xa1C1 VAL 108 HG23 -0.51 0.05 -0.13 -0.04 0.95 0.33 1xa1C1 ASN 109 H -1.66 0.26 0.29 -0.55 8.53 6.87 1xa1C1 ASN 109 HA -0.02 0.05 0.17 -0.75 4.76 4.21 1xa1C1 ASN 109 HB2 -0.00 -0.01 0.18 -0.04 2.88 3.01 1xa1C1 ASN 109 HB3 0.16 -0.01 0.02 -0.04 2.79 2.92 1xa1C1 ASN 109 HD21 0.37 0.01 0.06 -0.04 7.03 7.43 1xa1C1 ASN 109 HD22 0.39 0.00 0.05 -0.04 7.74 8.14 1xa1C1 TRP 110 H -0.40 0.13 -0.15 -0.55 7.97 7.00 1xa1C1 TRP 110 HA 0.04 0.04 0.23 -0.75 4.62 4.18 1xa1C1 TRP 110 HB2 0.10 0.06 0.03 -0.04 3.23 3.37 1xa1C1 TRP 110 HB3 0.01 0.00 0.06 -0.04 3.23 3.26 1xa1C1 TRP 110 HD1 -0.98 -0.07 0.02 -0.04 7.22 6.14 1xa1C1 TRP 110 HE1 0.02 0.41 0.17 -0.04 10.20 10.76 1xa1C1 TRP 110 HE3 0.04 -0.06 -0.40 -0.04 7.59 7.14 1xa1C1 TRP 110 HZ2 0.18 0.33 0.06 -0.04 7.44 7.97 1xa1C1 TRP 110 HZ3 0.08 0.03 -0.13 -0.04 7.13 7.07 1xa1C1 TRP 110 HH2 0.18 0.07 -0.32 -0.04 7.19 7.08 1xa1C1 TYR 111 H -1.00 0.17 -0.22 -0.55 8.29 6.70 1xa1C1 TYR 111 HA -0.43 0.10 0.46 -0.75 4.56 3.94 1xa1C1 TYR 111 HB2 -1.31 0.01 0.06 -0.04 3.06 1.78 1xa1C1 TYR 111 HB3 -0.91 0.12 0.07 -0.04 2.98 2.22 1xa1C1 TYR 111 HD2 -1.39 0.01 -0.22 -0.04 7.15 5.50 1xa1C1 TYR 111 HE2 -0.46 0.08 -0.19 -0.04 6.85 6.24 1xa1C1 PHE 112 H 0.04 0.36 -0.15 -0.55 8.34 8.03 1xa1C1 PHE 112 HA -0.12 0.09 0.52 -0.75 4.62 4.35 1xa1C1 PHE 112 HB2 -0.04 0.08 0.02 -0.04 3.15 3.16 1xa1C1 PHE 112 HB3 -0.20 -0.06 -0.02 -0.04 3.06 2.74 1xa1C1 PHE 112 HD2 -0.17 0.09 -0.11 -0.04 7.28 7.05 1xa1C1 PHE 112 HE2 -0.20 0.05 -0.20 -0.04 7.38 6.99 1xa1C1 PHE 112 HZ -0.21 0.03 -0.18 -0.04 7.32 6.92 1xa1C1 GLU 113 H 0.19 0.54 -0.10 -0.55 8.60 8.69 1xa1C1 GLU 113 HA 0.34 -0.00 0.49 -0.75 4.29 4.37 1xa1C1 GLU 113 HB2 0.24 0.05 0.10 -0.04 2.09 2.44 1xa1C1 GLU 113 HB3 0.21 -0.00 -0.01 -0.04 1.99 2.14 1xa1C1 GLU 113 HG2 0.24 -0.04 -0.03 -0.04 2.34 2.47 1xa1C1 GLU 113 HG3 0.42 -0.01 -0.02 -0.04 2.34 2.68 1xa1C1 ARG 114 H 0.08 0.58 -0.20 -0.55 8.46 8.37 1xa1C1 ARG 114 HA 0.08 0.01 0.39 -0.75 4.34 4.06 1xa1C1 ARG 114 HB2 0.08 0.13 0.19 -0.04 1.90 2.26 1xa1C1 ARG 114 HB3 -0.07 0.04 -0.06 -0.04 1.80 1.67 1xa1C1 ARG 114 HG2 0.11 0.01 0.00 -0.04 1.67 1.75 1xa1C1 ARG 114 HG3 0.07 -0.03 0.05 -0.04 1.67 1.72 1xa1C1 ARG 114 HD2 0.36 0.02 -0.03 -0.04 3.22 3.52 1xa1C1 ARG 114 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.27 1xa1C1 ILE 115 H -0.15 0.32 -0.26 -0.55 8.25 7.61 1xa1C1 ILE 115 HA -0.09 0.08 0.46 -0.75 4.18 3.87 1xa1C1 ILE 115 HB -0.09 0.07 0.10 -0.04 1.89 1.94 1xa1C1 ILE 115 HG12 -0.29 0.00 -0.05 -0.04 1.49 1.11 1xa1C1 ILE 115 HG13 -0.53 0.20 0.04 -0.04 1.21 0.89 1xa1C1 ILE 115 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1xa1C1 ILE 115 HD13 -0.34 -0.03 -0.12 -0.04 0.88 0.35 1xa1C1 SER 116 H 0.05 0.48 -0.16 -0.55 8.46 8.28 1xa1C1 SER 116 HA 0.11 -0.01 0.33 -0.75 4.49 4.17 1xa1C1 SER 116 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1xa1C1 SER 116 HB3 0.25 0.06 0.11 -0.04 3.93 4.31 1xa1C1 ASP 117 H 0.10 0.57 -0.17 -0.55 8.40 8.35 1xa1C1 ASP 117 HA 0.08 -0.02 0.34 -0.75 4.63 4.28 1xa1C1 ASP 117 HB2 0.06 0.17 0.09 -0.04 2.71 2.99 1xa1C1 ASP 117 HB3 0.06 -0.06 -0.02 -0.04 2.70 2.64 1xa1C1 GLN 118 H 0.05 0.31 -0.61 -0.55 8.47 7.67 1xa1C1 GLN 118 HA 0.04 0.06 0.64 -0.75 4.36 4.35 1xa1C1 GLN 118 HB2 0.00 0.14 0.07 -0.04 2.15 2.33 1xa1C1 GLN 118 HB3 0.00 -0.08 0.13 -0.04 2.02 2.03 1xa1C1 GLN 118 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.24 1xa1C1 GLN 118 HG3 0.01 0.28 0.07 -0.04 2.39 2.71 1xa1C1 GLN 118 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 1xa1C1 GLN 118 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1xa1C1 ILE 119 H 0.11 0.62 -0.24 -0.55 8.25 8.20 1xa1C1 ILE 119 HA 0.00 0.13 0.68 -0.75 4.18 4.24 1xa1C1 ILE 119 HB 0.24 0.06 0.15 -0.04 1.89 2.30 1xa1C1 ILE 119 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.30 1xa1C1 ILE 119 HG13 0.06 0.25 -0.06 -0.04 1.21 1.41 1xa1C1 ILE 119 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.91 1xa1C1 ILE 119 HD13 0.23 -0.06 -0.14 -0.04 0.88 0.87 1xa1C1 PRO 120 HA 0.12 0.12 0.46 -0.51 4.44 4.64 1xa1C1 PRO 120 HB2 0.04 -0.29 0.01 -0.04 2.28 2.01 1xa1C1 PRO 120 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 1xa1C1 PRO 120 HG2 0.02 -0.01 0.12 -0.04 2.03 2.11 1xa1C1 PRO 120 HG3 0.01 0.13 0.12 -0.04 2.03 2.24 1xa1C1 PRO 120 HD2 -0.06 0.03 0.24 -0.04 3.68 3.85 1xa1C1 PRO 120 HD3 -0.02 0.44 0.35 -0.04 3.65 4.39 1xa1C1 LYS 121 H -0.07 0.22 0.20 -0.55 8.42 8.22 1xa1C1 LYS 121 HA -0.97 0.10 0.43 -0.75 4.32 3.13 1xa1C1 LYS 121 HB2 -0.50 0.10 0.18 -0.04 1.87 1.61 1xa1C1 LYS 121 HB3 -0.27 -0.03 0.09 -0.04 1.79 1.54 1xa1C1 LYS 121 HG2 -0.46 -0.07 -0.03 -0.04 1.46 0.86 1xa1C1 LYS 121 HG3 -1.21 0.04 0.05 -0.04 1.46 0.30 1xa1C1 LYS 121 HD2 -0.20 0.07 -0.02 -0.04 1.69 1.50 1xa1C1 LYS 121 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 1xa1C1 LYS 121 HE2 -0.16 -0.04 -0.03 -0.04 2.99 2.71 1xa1C1 LYS 121 HE3 -0.19 -0.01 -0.06 -0.04 2.99 2.69 1xa1C1 ASN 122 H -0.08 0.11 -0.19 -0.55 8.53 7.82 1xa1C1 ASN 122 HA -0.10 0.06 0.23 -0.75 4.76 4.20 1xa1C1 ASN 122 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 1xa1C1 ASN 122 HB3 -0.04 0.04 0.01 -0.04 2.79 2.76 1xa1C1 ASN 122 HD21 -0.03 0.03 0.02 -0.04 7.03 7.00 1xa1C1 ASN 122 HD22 -0.02 0.03 0.01 -0.04 7.74 7.73 1xa1C1 TYR 123 H 0.09 0.19 -0.30 -0.55 8.29 7.72 1xa1C1 TYR 123 HA -0.10 0.06 0.51 -0.75 4.56 4.28 1xa1C1 TYR 123 HB2 -0.06 -0.01 0.10 -0.04 3.06 3.05 1xa1C1 TYR 123 HB3 -0.05 0.19 0.12 -0.04 2.98 3.20 1xa1C1 TYR 123 HD2 -0.13 0.00 -0.12 -0.04 7.15 6.87 1xa1C1 TYR 123 HE2 -0.34 -0.01 -0.07 -0.04 6.85 6.40 1xa1C1 THR 124 H 0.08 0.45 -0.13 -0.55 8.28 8.13 1xa1C1 THR 124 HA -0.30 0.02 0.33 -0.75 4.39 3.68 1xa1C1 THR 124 HB -0.01 0.09 0.12 -0.04 4.32 4.48 1xa1C1 THR 124 HG23 0.24 -0.02 -0.12 -0.04 1.22 1.28 1xa1C1 ALA 125 H -0.14 0.67 -0.04 -0.55 8.40 8.34 1xa1C1 ALA 125 HA -0.09 0.02 0.42 -0.75 4.34 3.94 1xa1C1 ALA 125 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 1xa1C1 THR 126 H -0.18 0.41 -0.35 -0.55 8.28 7.61 1xa1C1 THR 126 HA -0.11 0.01 0.42 -0.75 4.39 3.97 1xa1C1 THR 126 HB -0.28 0.17 0.18 -0.04 4.32 4.35 1xa1C1 THR 126 HG23 -0.14 -0.02 -0.04 -0.04 1.22 0.97 1xa1C1 GLN 127 H -0.37 0.48 -0.13 -0.55 8.47 7.91 1xa1C1 GLN 127 HA -0.10 0.03 0.41 -0.75 4.36 3.95 1xa1C1 GLN 127 HB2 -0.55 0.07 0.13 -0.04 2.15 1.76 1xa1C1 GLN 127 HB3 -0.07 -0.06 -0.02 -0.04 2.02 1.84 1xa1C1 GLN 127 HG2 -1.36 0.29 0.03 -0.04 2.40 1.32 1xa1C1 GLN 127 HG3 -1.38 -0.04 -0.05 -0.04 2.39 0.87 1xa1C1 GLN 127 HE21 0.36 -0.01 -0.05 -0.04 6.97 7.23 1xa1C1 GLN 127 HE22 0.42 -0.02 -0.03 -0.04 7.69 8.03 1xa1C1 LEU 128 H -0.06 0.67 -0.08 -0.55 8.37 8.36 1xa1C1 LEU 128 HA 0.13 -0.02 0.33 -0.75 4.35 4.03 1xa1C1 LEU 128 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1xa1C1 LEU 128 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 1xa1C1 LEU 128 HG 0.05 0.25 -0.04 -0.04 1.64 1.86 1xa1C1 LEU 128 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1xa1C1 LEU 128 HD23 0.11 -0.04 -0.12 -0.04 0.89 0.81 1xa1C1 LYS 129 H -0.02 0.46 -0.28 -0.55 8.42 8.02 1xa1C1 LYS 129 HA 0.01 0.02 0.45 -0.75 4.32 4.06 1xa1C1 LYS 129 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1xa1C1 LYS 129 HB3 -0.04 0.13 0.16 -0.04 1.79 2.00 1xa1C1 LYS 129 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.21 1xa1C1 LYS 129 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1xa1C1 LYS 129 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1xa1C1 LYS 129 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1xa1C1 LYS 129 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1xa1C1 LYS 129 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.93 1xa1C1 GLN 130 H -0.00 0.52 -0.13 -0.55 8.47 8.31 1xa1C1 GLN 130 HA 0.02 0.02 0.37 -0.75 4.36 4.01 1xa1C1 GLN 130 HB2 0.04 0.08 0.18 -0.04 2.15 2.40 1xa1C1 GLN 130 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 1xa1C1 GLN 130 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.31 1xa1C1 GLN 130 HG3 -0.04 0.05 0.07 -0.04 2.39 2.43 1xa1C1 GLN 130 HE21 -0.16 -0.03 -0.02 -0.04 6.97 6.71 1xa1C1 GLN 130 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.54 1xa1C1 LEU 131 H 0.11 0.55 -0.17 -0.55 8.37 8.31 1xa1C1 LEU 131 HA 0.12 0.09 0.48 -0.75 4.35 4.28 1xa1C1 LEU 131 HB2 0.17 -0.01 -0.00 -0.04 1.64 1.75 1xa1C1 LEU 131 HB3 0.15 -0.07 -0.03 -0.04 1.64 1.64 1xa1C1 LEU 131 HG 0.30 0.03 -0.02 -0.04 1.64 1.91 1xa1C1 LEU 131 HD13 0.37 -0.04 -0.16 -0.04 0.93 1.07 1xa1C1 LEU 131 HD23 0.29 -0.00 -0.04 -0.04 0.89 1.09 1xa1C1 ASN 132 H 0.05 0.33 -0.62 -0.55 8.53 7.75 1xa1C1 ASN 132 HA 0.03 0.08 0.26 -0.75 4.76 4.38 1xa1C1 ASN 132 HB2 -0.00 0.13 0.11 -0.04 2.88 3.07 1xa1C1 ASN 132 HB3 0.01 -0.12 0.19 -0.04 2.79 2.83 1xa1C1 ASN 132 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1xa1C1 ASN 132 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 1xa1C1 TYR 133 H 0.13 0.55 -0.05 -0.55 8.29 8.38 1xa1C1 TYR 133 HA -0.12 0.08 0.36 -0.75 4.56 4.13 1xa1C1 TYR 133 HB2 -0.07 0.04 -0.03 -0.04 3.06 2.95 1xa1C1 TYR 133 HB3 -0.01 -0.07 0.13 -0.04 2.98 3.00 1xa1C1 TYR 133 HD2 -0.32 -0.01 -0.18 -0.04 7.15 6.59 1xa1C1 TYR 133 HE2 -0.52 -0.02 -0.19 -0.04 6.85 6.08 1xa1C1 GLY 134 H -0.23 0.36 0.20 -0.55 8.43 8.22 1xa1C1 GLY 134 HA2 -0.13 -0.07 0.39 -0.51 4.01 3.69 1xa1C1 GLY 134 HA3 -0.10 0.18 0.48 -0.51 4.01 4.06 1xa1C1 ASN 135 H 0.05 0.46 0.34 -0.55 8.53 8.83 1xa1C1 ASN 135 HA 0.05 0.15 0.56 -0.75 4.76 4.77 1xa1C1 ASN 135 HB2 0.06 0.03 0.16 -0.04 2.88 3.09 1xa1C1 ASN 135 HB3 0.06 0.05 0.14 -0.04 2.79 2.99 1xa1C1 ASN 135 HD21 0.07 0.47 0.18 -0.04 7.03 7.71 1xa1C1 ASN 135 HD22 0.06 0.00 0.06 -0.04 7.74 7.82 1xa1C1 LYS 136 H 0.12 0.27 -0.16 -0.55 8.42 8.09 1xa1C1 LYS 136 HA 0.10 0.03 0.19 -0.75 4.32 3.88 1xa1C1 LYS 136 HB2 0.03 0.15 -0.22 -0.04 1.87 1.79 1xa1C1 LYS 136 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1xa1C1 LYS 136 HG2 0.09 -0.03 -0.27 -0.04 1.46 1.21 1xa1C1 LYS 136 HG3 0.06 0.20 -0.60 -0.04 1.46 1.07 1xa1C1 LYS 136 HD2 0.02 -0.08 -0.22 -0.04 1.69 1.37 1xa1C1 LYS 136 HD3 0.04 0.06 -0.22 -0.04 1.68 1.52 1xa1C1 LYS 136 HE2 0.02 0.07 -0.16 -0.04 2.99 2.88 1xa1C1 LYS 136 HE3 0.01 0.01 -0.16 -0.04 2.99 2.81 1xa1C1 ASN 137 H 0.07 0.00 -0.38 -0.55 8.53 7.68 1xa1C1 ASN 137 HA 0.01 0.13 0.58 -0.75 4.76 4.73 1xa1C1 ASN 137 HB2 0.05 0.12 -0.04 -0.04 2.88 2.97 1xa1C1 ASN 137 HB3 0.06 0.11 -0.07 -0.04 2.79 2.85 1xa1C1 ASN 137 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1xa1C1 ASN 137 HD22 0.05 0.10 0.01 -0.04 7.74 7.85 1xa1C1 LEU 138 H -0.04 0.28 0.15 -0.55 8.37 8.22 1xa1C1 LEU 138 HA -0.14 0.08 0.55 -0.75 4.35 4.08 1xa1C1 LEU 138 HB2 -0.12 0.06 0.04 -0.04 1.64 1.58 1xa1C1 LEU 138 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.47 1xa1C1 LEU 138 HG -0.12 0.14 -0.13 -0.04 1.64 1.49 1xa1C1 LEU 138 HD13 -0.24 -0.00 -0.06 -0.04 0.93 0.58 1xa1C1 LEU 138 HD23 -0.47 -0.00 -0.19 -0.04 0.89 0.18 1xa1C1 GLY 139 H 0.02 0.08 -0.11 -0.55 8.43 7.88 1xa1C1 GLY 139 HA2 0.04 0.10 0.28 -0.51 4.01 3.92 1xa1C1 GLY 139 HA3 0.07 -0.05 0.18 -0.51 4.01 3.71 1xa1C1 SER 140 H 0.08 0.08 0.16 -0.55 8.46 8.23 1xa1C1 SER 140 HA 0.08 0.15 0.44 -0.75 4.49 4.41 1xa1C1 SER 140 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 1xa1C1 SER 140 HB3 0.05 0.01 0.09 -0.04 3.93 4.05 1xa1C1 TYR 141 H 0.20 0.41 -0.26 -0.55 8.29 8.08 1xa1C1 TYR 141 HA 0.17 -0.01 0.30 -0.75 4.56 4.26 1xa1C1 TYR 141 HB2 -0.01 0.02 -0.18 -0.04 3.06 2.85 1xa1C1 TYR 141 HB3 0.06 0.11 -0.02 -0.04 2.98 3.09 1xa1C1 TYR 141 HD2 -0.18 -0.01 0.07 -0.04 7.15 6.99 1xa1C1 TYR 141 HE2 0.03 0.04 0.02 -0.04 6.85 6.89 1xa1C1 LYS 142 H 0.13 -0.09 -0.33 -0.55 8.42 7.57 1xa1C1 LYS 142 HA 0.01 0.29 0.73 -0.75 4.32 4.60 1xa1C1 LYS 142 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.79 1xa1C1 LYS 142 HB3 -0.02 0.02 0.11 -0.04 1.79 1.87 1xa1C1 LYS 142 HG2 0.07 0.04 -0.26 -0.04 1.46 1.27 1xa1C1 LYS 142 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.40 1xa1C1 LYS 142 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1xa1C1 LYS 142 HD3 0.06 0.20 0.00 -0.04 1.68 1.90 1xa1C1 LYS 142 HE2 0.09 0.17 -0.03 -0.04 2.99 3.18 1xa1C1 LYS 142 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.91 1xa1C1 SER 143 H -0.20 0.20 0.01 -0.55 8.46 7.92 1xa1C1 SER 143 HA -1.54 0.20 0.75 -0.75 4.49 3.14 1xa1C1 SER 143 HB2 -1.08 -0.05 0.14 -0.04 3.95 2.93 1xa1C1 SER 143 HB3 -0.50 0.08 0.06 -0.04 3.93 3.52 1xa1C1 TYR 144 H -0.29 0.53 -0.43 -0.55 8.29 7.55 1xa1C1 TYR 144 HA -0.10 -0.00 0.14 -0.75 4.56 3.85 1xa1C1 TYR 144 HB2 0.08 -0.01 0.06 -0.04 3.06 3.14 1xa1C1 TYR 144 HB3 0.08 -0.02 0.05 -0.04 2.98 3.05 1xa1C1 TYR 144 HD2 0.04 0.01 -0.21 -0.04 7.15 6.95 1xa1C1 TYR 144 HE2 -0.11 0.07 -0.10 -0.04 6.85 6.67 1xa1C1 TRP 145 H -0.86 0.10 -0.58 -0.55 7.97 6.09 1xa1C1 TRP 145 HA -0.17 0.18 0.58 -0.75 4.62 4.46 1xa1C1 TRP 145 HB2 -0.31 0.01 0.03 -0.04 3.23 2.93 1xa1C1 TRP 145 HB3 -1.00 0.03 -0.08 -0.04 3.23 2.14 1xa1C1 TRP 145 HD1 -0.01 0.11 -0.37 -0.04 7.22 6.91 1xa1C1 TRP 145 HE1 -0.03 0.00 -0.19 -0.04 10.20 9.94 1xa1C1 TRP 145 HE3 -1.94 -0.05 -0.09 -0.04 7.59 5.47 1xa1C1 TRP 145 HZ2 0.00 0.01 -0.14 -0.04 7.44 7.27 1xa1C1 TRP 145 HZ3 -0.43 0.20 0.03 -0.04 7.13 6.89 1xa1C1 TRP 145 HH2 -0.05 0.07 -0.07 -0.04 7.19 7.10 1xa1C1 MET 146 H -0.63 0.52 -0.26 -0.55 8.47 7.56 1xa1C1 MET 146 HA -0.04 0.03 0.86 -0.75 4.52 4.62 1xa1C1 MET 146 HB2 -0.38 0.10 0.19 -0.04 2.15 2.02 1xa1C1 MET 146 HB3 -0.11 0.04 0.04 -0.04 2.03 1.96 1xa1C1 MET 146 HG2 -1.37 -0.10 -0.14 -0.04 2.63 0.98 1xa1C1 MET 146 HG3 -0.28 0.03 -0.02 -0.04 2.56 2.25 1xa1C1 MET 146 HE3 0.14 0.01 0.04 -0.04 2.10 2.25 1xa1C1 GLU 147 H 0.08 0.12 0.06 -0.55 8.60 8.31 1xa1C1 GLU 147 HA 0.10 0.01 0.31 -0.75 4.29 3.95 1xa1C1 GLU 147 HB2 0.03 0.08 -0.10 -0.04 2.09 2.06 1xa1C1 GLU 147 HB3 0.06 0.04 0.21 -0.04 1.99 2.26 1xa1C1 GLU 147 HG2 0.10 -0.07 0.07 -0.04 2.34 2.40 1xa1C1 GLU 147 HG3 0.08 0.05 0.01 -0.04 2.34 2.44 1xa1C1 ASP 148 H 0.05 0.05 -0.38 -0.55 8.40 7.57 1xa1C1 ASP 148 HA 0.03 0.17 0.64 -0.75 4.63 4.73 1xa1C1 ASP 148 HB2 -0.05 0.25 -0.31 -0.04 2.71 2.56 1xa1C1 ASP 148 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.62 1xa1C1 SER 149 H 0.08 0.06 0.10 -0.55 8.46 8.16 1xa1C1 SER 149 HA 0.07 0.11 0.20 -0.75 4.49 4.12 1xa1C1 SER 149 HB2 0.07 -0.02 -0.12 -0.04 3.95 3.83 1xa1C1 SER 149 HB3 0.07 -0.09 -0.01 -0.04 3.93 3.86 1xa1C1 LEU 150 H 0.15 0.26 0.02 -0.55 8.37 8.25 1xa1C1 LEU 150 HA 0.12 -0.04 0.42 -0.75 4.35 4.09 1xa1C1 LEU 150 HB2 0.24 0.06 -0.05 -0.04 1.64 1.85 1xa1C1 LEU 150 HB3 0.17 -0.01 0.01 -0.04 1.64 1.76 1xa1C1 LEU 150 HG 0.21 -0.01 -0.31 -0.04 1.64 1.49 1xa1C1 LEU 150 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.97 1xa1C1 LEU 150 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 1xa1C1 LYS 151 H 0.12 0.09 0.23 -0.55 8.42 8.30 1xa1C1 LYS 151 HA 0.16 0.26 0.56 -0.75 4.32 4.55 1xa1C1 LYS 151 HB2 0.06 -0.03 -0.09 -0.04 1.87 1.77 1xa1C1 LYS 151 HB3 0.06 -0.06 -0.40 -0.04 1.79 1.35 1xa1C1 LYS 151 HG2 0.13 -0.07 -0.44 -0.04 1.46 1.03 1xa1C1 LYS 151 HG3 0.09 0.16 -0.70 -0.04 1.46 0.97 1xa1C1 LYS 151 HD2 0.04 -0.02 -0.13 -0.04 1.69 1.53 1xa1C1 LYS 151 HD3 0.03 0.06 -0.22 -0.04 1.68 1.51 1xa1C1 LYS 151 HE2 0.08 -0.05 -0.10 -0.04 2.99 2.88 1xa1C1 LYS 151 HE3 0.06 0.12 -0.10 -0.04 2.99 3.03 1xa1C1 ILE 152 H 0.14 0.79 0.27 -0.55 8.25 8.91 1xa1C1 ILE 152 HA -0.12 0.03 0.79 -0.75 4.18 4.12 1xa1C1 ILE 152 HB -0.48 0.02 -0.33 -0.04 1.89 1.06 1xa1C1 ILE 152 HG12 -0.34 0.18 -0.10 -0.04 1.49 1.19 1xa1C1 ILE 152 HG13 -0.44 -0.09 0.10 -0.04 1.21 0.74 1xa1C1 ILE 152 HG23 -0.27 0.02 -0.16 -0.04 0.93 0.49 1xa1C1 ILE 152 HD13 -1.07 0.01 -0.23 -0.04 0.88 -0.45 1xa1C1 SER 153 H -0.14 0.07 0.13 -0.55 8.46 7.98 1xa1C1 SER 153 HA 0.17 0.43 0.73 -0.75 4.49 5.07 1xa1C1 SER 153 HB2 0.08 0.25 -0.04 -0.04 3.95 4.20 1xa1C1 SER 153 HB3 0.02 0.06 -0.38 -0.04 3.93 3.59 1xa1C1 ASN 154 H 0.23 0.36 0.18 -0.55 8.53 8.75 1xa1C1 ASN 154 HA 0.55 0.06 0.32 -0.75 4.76 4.94 1xa1C1 ASN 154 HB2 0.27 0.06 0.11 -0.04 2.88 3.27 1xa1C1 ASN 154 HB3 0.21 -0.01 0.09 -0.04 2.79 3.05 1xa1C1 ASN 154 HD21 0.31 0.21 -0.24 -0.04 7.03 7.27 1xa1C1 ASN 154 HD22 0.24 -0.06 -0.33 -0.04 7.74 7.55 1xa1C1 LEU 155 H 0.10 0.70 0.06 -0.55 8.37 8.69 1xa1C1 LEU 155 HA 0.08 0.04 0.41 -0.75 4.35 4.12 1xa1C1 LEU 155 HB2 0.08 -0.02 -0.05 -0.04 1.64 1.60 1xa1C1 LEU 155 HB3 0.08 0.03 -0.02 -0.04 1.64 1.68 1xa1C1 LEU 155 HG -0.00 0.01 -0.28 -0.04 1.64 1.32 1xa1C1 LEU 155 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1xa1C1 LEU 155 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 1xa1C1 GLU 156 H -0.20 0.08 -0.28 -0.55 8.60 7.66 1xa1C1 GLU 156 HA -0.36 0.08 0.40 -0.75 4.29 3.65 1xa1C1 GLU 156 HB2 -0.35 -0.11 0.16 -0.04 2.09 1.75 1xa1C1 GLU 156 HB3 -0.43 0.06 0.05 -0.04 1.99 1.62 1xa1C1 GLU 156 HG2 -1.02 0.14 0.09 -0.04 2.34 1.51 1xa1C1 GLU 156 HG3 -1.55 -0.02 0.04 -0.04 2.34 0.76 1xa1C1 GLN 157 H -0.10 0.47 -0.34 -0.55 8.47 7.96 1xa1C1 GLN 157 HA -0.22 -0.01 0.25 -0.75 4.36 3.63 1xa1C1 GLN 157 HB2 0.00 0.17 0.10 -0.04 2.15 2.38 1xa1C1 GLN 157 HB3 -0.16 -0.04 -0.03 -0.04 2.02 1.75 1xa1C1 GLN 157 HG2 -0.40 -0.00 -0.11 -0.04 2.40 1.85 1xa1C1 GLN 157 HG3 -0.61 -0.02 -0.17 -0.04 2.39 1.55 1xa1C1 GLN 157 HE21 -1.20 -0.04 -0.10 -0.04 6.97 5.58 1xa1C1 GLN 157 HE22 -3.23 0.04 -0.14 -0.04 7.69 4.32 1xa1C1 VAL 158 H 0.03 0.37 -0.33 -0.55 8.24 7.76 1xa1C1 VAL 158 HA 0.13 0.05 0.43 -0.75 4.13 3.98 1xa1C1 VAL 158 HB 0.17 0.13 0.05 -0.04 2.12 2.43 1xa1C1 VAL 158 HG13 0.25 -0.03 -0.30 -0.04 0.97 0.85 1xa1C1 VAL 158 HG23 0.14 0.02 -0.20 -0.04 0.95 0.87 1xa1C1 ILE 159 H -0.01 0.50 -0.02 -0.55 8.25 8.17 1xa1C1 ILE 159 HA -0.07 0.01 0.36 -0.75 4.18 3.72 1xa1C1 ILE 159 HB -0.13 0.00 0.11 -0.04 1.89 1.83 1xa1C1 ILE 159 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 1xa1C1 ILE 159 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 1xa1C1 ILE 159 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 1xa1C1 ILE 159 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 1xa1C1 VAL 160 H -0.10 0.70 -0.07 -0.55 8.24 8.22 1xa1C1 VAL 160 HA -0.02 0.12 0.42 -0.75 4.13 3.90 1xa1C1 VAL 160 HB -0.10 0.02 0.04 -0.04 2.12 2.04 1xa1C1 VAL 160 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 1xa1C1 VAL 160 HG23 -0.20 0.04 0.01 -0.04 0.95 0.76 1xa1C1 PHE 161 H 0.14 0.42 -0.22 -0.55 8.34 8.12 1xa1C1 PHE 161 HA -0.01 -0.00 0.35 -0.75 4.62 4.20 1xa1C1 PHE 161 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 1xa1C1 PHE 161 HB3 -0.04 0.05 0.14 -0.04 3.06 3.18 1xa1C1 PHE 161 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.16 1xa1C1 PHE 161 HE2 -0.05 -0.04 -0.15 -0.04 7.38 7.09 1xa1C1 PHE 161 HZ 0.07 0.01 -0.12 -0.04 7.32 7.23 1xa1C1 LYS 162 H -0.28 0.65 -0.10 -0.55 8.42 8.14 1xa1C1 LYS 162 HA -1.75 -0.03 0.36 -0.75 4.32 2.15 1xa1C1 LYS 162 HB2 -0.79 -0.03 0.11 -0.04 1.87 1.13 1xa1C1 LYS 162 HB3 -0.45 0.12 0.13 -0.04 1.79 1.56 1xa1C1 LYS 162 HG2 -0.68 -0.05 -0.01 -0.04 1.46 0.67 1xa1C1 LYS 162 HG3 -0.35 -0.06 -0.06 -0.04 1.46 0.96 1xa1C1 LYS 162 HD2 -0.31 0.05 -0.48 -0.04 1.69 0.91 1xa1C1 LYS 162 HD3 -0.20 -0.03 -0.14 -0.04 1.68 1.27 1xa1C1 LYS 162 HE2 -1.31 -0.05 -0.10 -0.04 2.99 1.49 1xa1C1 LYS 162 HE3 -0.44 0.06 -0.04 -0.04 2.99 2.52 1xa1C1 ASN 163 H -0.20 0.62 -0.23 -0.55 8.53 8.17 1xa1C1 ASN 163 HA -0.14 -0.05 0.38 -0.75 4.76 4.19 1xa1C1 ASN 163 HB2 -0.05 0.16 0.17 -0.04 2.88 3.12 1xa1C1 ASN 163 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.66 1xa1C1 ASN 163 HD21 -0.05 -0.07 -0.04 -0.04 7.03 6.83 1xa1C1 ASN 163 HD22 -0.03 0.05 -0.07 -0.04 7.74 7.64 1xa1C1 MET 164 H -0.02 0.69 -0.05 -0.55 8.47 8.55 1xa1C1 MET 164 HA 0.09 -0.03 0.38 -0.75 4.52 4.22 1xa1C1 MET 164 HB2 0.12 0.02 0.08 -0.04 2.15 2.33 1xa1C1 MET 164 HB3 0.04 0.07 0.10 -0.04 2.03 2.20 1xa1C1 MET 164 HG2 -0.28 0.01 -0.27 -0.04 2.63 2.05 1xa1C1 MET 164 HG3 -0.36 -0.06 -0.00 -0.04 2.56 2.09 1xa1C1 MET 164 HE3 -0.38 0.00 -0.13 -0.04 2.10 1.55 1xa1C1 MET 165 H -0.23 0.47 -0.30 -0.55 8.47 7.86 1xa1C1 MET 165 HA -0.13 0.03 0.43 -0.75 4.52 4.10 1xa1C1 MET 165 HB2 -0.42 0.07 0.06 -0.04 2.15 1.82 1xa1C1 MET 165 HB3 -0.28 -0.08 -0.02 -0.04 2.03 1.61 1xa1C1 MET 165 HG2 -0.34 0.16 0.00 -0.04 2.63 2.41 1xa1C1 MET 165 HG3 -0.65 -0.08 -0.07 -0.04 2.56 1.72 1xa1C1 MET 165 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.94 1xa1C1 GLU 166 H -0.19 0.44 -0.04 -0.55 8.60 8.26 1xa1C1 GLU 166 HA -0.09 0.10 0.57 -0.75 4.29 4.12 1xa1C1 GLU 166 HB2 -0.16 0.10 0.04 -0.04 2.09 2.02 1xa1C1 GLU 166 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.79 1xa1C1 GLU 166 HG2 -0.29 0.05 0.01 -0.04 2.34 2.06 1xa1C1 GLU 166 HG3 -0.08 -0.09 -0.02 -0.04 2.34 2.11 1xa1C1 GLN 167 H -0.06 0.42 0.06 -0.55 8.47 8.34 1xa1C1 GLN 167 HA -0.02 -0.01 0.51 -0.75 4.36 4.09 1xa1C1 GLN 167 HB2 0.01 0.20 0.07 -0.04 2.15 2.39 1xa1C1 GLN 167 HB3 0.00 -0.07 -0.05 -0.04 2.02 1.87 1xa1C1 GLN 167 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 1xa1C1 GLN 167 HG3 -0.05 -0.01 0.11 -0.04 2.39 2.39 1xa1C1 GLN 167 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1xa1C1 GLN 167 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 1xa1C1 ASN 168 H -0.00 0.09 0.11 -0.55 8.53 8.19 1xa1C1 ASN 168 HA 0.00 0.11 0.52 -0.75 4.76 4.64 1xa1C1 ASN 168 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 1xa1C1 ASN 168 HB3 0.00 -0.04 0.24 -0.04 2.79 2.95 1xa1C1 ASN 168 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1xa1C1 ASN 168 HD22 0.00 -0.02 0.05 -0.04 7.74 7.74 1xa1C1 ASN 169 H 0.02 0.42 0.14 -0.55 8.53 8.57 1xa1C1 ASN 169 HA 0.02 0.15 0.61 -0.75 4.76 4.79 1xa1C1 ASN 169 HB2 0.04 -0.15 0.06 -0.04 2.88 2.79 1xa1C1 ASN 169 HB3 0.04 -0.02 -0.30 -0.04 2.79 2.47 1xa1C1 ASN 169 HD21 0.18 0.49 0.17 -0.04 7.03 7.83 1xa1C1 ASN 169 HD22 0.13 -0.09 -0.04 -0.04 7.74 7.70 1xa1C1 HIS 170 H -0.06 0.13 0.08 -0.55 8.41 8.02 1xa1C1 HIS 170 HA -0.08 0.14 0.23 -0.75 4.63 4.17 1xa1C1 HIS 170 HB2 -0.14 0.00 0.10 -0.04 3.26 3.19 1xa1C1 HIS 170 HB3 -0.17 -0.01 0.09 -0.04 3.20 3.07 1xa1C1 HIS 170 HD2 -0.34 0.01 -0.01 -0.04 6.97 6.58 1xa1C1 HIS 170 HE1 -0.25 -0.00 -0.08 -0.04 7.75 7.37 1xa1C1 PHE 171 H -0.24 0.11 -0.31 -0.55 8.34 7.35 1xa1C1 PHE 171 HA -0.15 0.06 0.77 -0.75 4.62 4.55 1xa1C1 PHE 171 HB2 -0.12 0.14 0.06 -0.04 3.15 3.19 1xa1C1 PHE 171 HB3 -0.08 -0.03 -0.00 -0.04 3.06 2.91 1xa1C1 PHE 171 HD2 -0.09 0.07 0.00 -0.04 7.28 7.23 1xa1C1 PHE 171 HE2 0.16 0.01 -0.08 -0.04 7.38 7.42 1xa1C1 PHE 171 HZ 0.27 -0.01 -0.07 -0.04 7.32 7.47 1xa1C1 SER 172 H 0.12 0.12 0.16 -0.55 8.46 8.32 1xa1C1 SER 172 HA 0.05 0.15 0.40 -0.75 4.49 4.34 1xa1C1 SER 172 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 1xa1C1 SER 172 HB3 0.07 0.17 0.16 -0.04 3.93 4.30 1xa1C1 LYS 173 H 0.03 0.19 0.19 -0.55 8.42 8.27 1xa1C1 LYS 173 HA 0.01 0.19 0.57 -0.75 4.32 4.34 1xa1C1 LYS 173 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 1xa1C1 LYS 173 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 1xa1C1 LYS 173 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1xa1C1 LYS 173 HG3 -0.00 0.09 0.08 -0.04 1.46 1.59 1xa1C1 LYS 173 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1xa1C1 LYS 173 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1xa1C1 LYS 173 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1xa1C1 LYS 173 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1xa1C1 LYS 174 H 0.02 0.11 -0.10 -0.55 8.42 7.89 1xa1C1 LYS 174 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1xa1C1 LYS 174 HB2 0.02 -0.01 0.02 -0.04 1.87 1.85 1xa1C1 LYS 174 HB3 0.00 0.05 -0.03 -0.04 1.79 1.78 1xa1C1 LYS 174 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1xa1C1 LYS 174 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 1xa1C1 LYS 174 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1xa1C1 LYS 174 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1xa1C1 LYS 174 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1xa1C1 LYS 174 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 1xa1C1 ALA 175 H 0.04 0.08 -0.36 -0.55 8.40 7.61 1xa1C1 ALA 175 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1xa1C1 ALA 175 HB3 0.07 0.06 0.03 -0.04 1.41 1.52 1xa1C1 LYS 176 H 0.01 0.58 -0.12 -0.55 8.42 8.33 1xa1C1 LYS 176 HA -0.06 0.01 0.40 -0.75 4.32 3.92 1xa1C1 LYS 176 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 1xa1C1 LYS 176 HB3 -0.06 -0.02 -0.01 -0.04 1.79 1.66 1xa1C1 LYS 176 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 1xa1C1 LYS 176 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1xa1C1 LYS 176 HD2 0.00 -0.11 -0.05 -0.04 1.69 1.49 1xa1C1 LYS 176 HD3 -0.05 0.21 0.09 -0.04 1.68 1.89 1xa1C1 LYS 176 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1xa1C1 LYS 176 HE3 0.10 0.09 -0.08 -0.04 2.99 3.05 1xa1C1 ASN 177 H -0.00 0.59 -0.25 -0.55 8.53 8.31 1xa1C1 ASN 177 HA 0.00 0.02 0.36 -0.75 4.76 4.39 1xa1C1 ASN 177 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 1xa1C1 ASN 177 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 1xa1C1 ASN 177 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1xa1C1 ASN 177 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1xa1C1 GLN 178 H 0.00 0.50 -0.20 -0.55 8.47 8.23 1xa1C1 GLN 178 HA 0.01 0.00 0.36 -0.75 4.36 3.97 1xa1C1 GLN 178 HB2 0.00 0.06 0.08 -0.04 2.15 2.24 1xa1C1 GLN 178 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 1xa1C1 GLN 178 HG2 -0.00 -0.04 -0.16 -0.04 2.40 2.16 1xa1C1 GLN 178 HG3 -0.00 -0.05 0.00 -0.04 2.39 2.30 1xa1C1 GLN 178 HE21 -0.00 0.41 -0.07 -0.04 6.97 7.27 1xa1C1 GLN 178 HE22 -0.00 -0.17 -0.05 -0.04 7.69 7.43 1xa1C1 LEU 179 H -0.02 0.63 -0.14 -0.55 8.37 8.30 1xa1C1 LEU 179 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 1xa1C1 LEU 179 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.54 1xa1C1 LEU 179 HB3 -0.04 0.14 0.12 -0.04 1.64 1.82 1xa1C1 LEU 179 HG -0.02 -0.00 -0.31 -0.04 1.64 1.26 1xa1C1 LEU 179 HD13 -0.16 -0.04 0.01 -0.04 0.93 0.71 1xa1C1 LEU 179 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.59 1xa1C1 SER 180 H 0.02 0.69 -0.12 -0.55 8.46 8.50 1xa1C1 SER 180 HA 0.11 -0.02 0.34 -0.75 4.49 4.17 1xa1C1 SER 180 HB2 0.03 0.11 0.13 -0.04 3.95 4.18 1xa1C1 SER 180 HB3 0.00 -0.06 -0.08 -0.04 3.93 3.75 1xa1C1 SER 181 H 0.07 0.50 -0.27 -0.55 8.46 8.21 1xa1C1 SER 181 HA 0.12 -0.01 0.31 -0.75 4.49 4.16 1xa1C1 SER 181 HB2 0.03 0.12 0.15 -0.04 3.95 4.21 1xa1C1 SER 181 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 1xa1C1 SER 182 H 0.03 0.42 -0.32 -0.55 8.46 8.04 1xa1C1 SER 182 HA -0.01 -0.03 0.43 -0.75 4.49 4.13 1xa1C1 SER 182 HB2 -0.03 -0.07 -0.07 -0.04 3.95 3.74 1xa1C1 SER 182 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93 1xa1C1 LEU 183 H 0.11 0.44 -0.42 -0.55 8.37 7.95 1xa1C1 LEU 183 HA 0.01 0.16 0.63 -0.75 4.35 4.40 1xa1C1 LEU 183 HB2 0.21 0.11 0.09 -0.04 1.64 2.01 1xa1C1 LEU 183 HB3 0.10 -0.21 0.14 -0.04 1.64 1.64 1xa1C1 LEU 183 HG -0.01 0.12 -0.10 -0.04 1.64 1.61 1xa1C1 LEU 183 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1xa1C1 LEU 183 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.57 1xa1C1 LEU 184 H 0.03 0.30 -0.19 -0.55 8.37 7.97 1xa1C1 LEU 184 HA -0.56 -0.02 0.51 -0.75 4.35 3.53 1xa1C1 LEU 184 HB2 -0.18 0.01 0.08 -0.04 1.64 1.51 1xa1C1 LEU 184 HB3 -0.10 0.07 0.13 -0.04 1.64 1.69 1xa1C1 LEU 184 HG -0.23 -0.01 -0.45 -0.04 1.64 0.91 1xa1C1 LEU 184 HD13 -0.67 0.02 -0.08 -0.04 0.93 0.16 1xa1C1 LEU 184 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1xa1C1 ILE 185 H -0.22 0.58 0.55 -0.55 8.25 8.62 1xa1C1 ILE 185 HA -0.05 0.19 0.97 -0.75 4.18 4.53 1xa1C1 ILE 185 HB 0.05 -0.00 0.05 -0.04 1.89 1.95 1xa1C1 ILE 185 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.46 1xa1C1 ILE 185 HG13 0.04 0.21 -0.16 -0.04 1.21 1.26 1xa1C1 ILE 185 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.72 1xa1C1 ILE 185 HD13 0.31 -0.01 -0.18 -0.04 0.88 0.96 1xa1C1 LYS 186 H -0.13 0.43 0.37 -0.55 8.42 8.54 1xa1C1 LYS 186 HA -0.10 0.17 0.86 -0.75 4.32 4.50 1xa1C1 LYS 186 HB2 -0.00 0.03 -0.18 -0.04 1.87 1.67 1xa1C1 LYS 186 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 1xa1C1 LYS 186 HG2 -0.28 -0.03 -0.17 -0.04 1.46 0.95 1xa1C1 LYS 186 HG3 -0.11 0.04 0.08 -0.04 1.46 1.43 1xa1C1 LYS 186 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1xa1C1 LYS 186 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1xa1C1 LYS 186 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 1xa1C1 LYS 186 HE3 0.12 -0.03 -0.09 -0.04 2.99 2.95 1xa1C1 LYS 187 H -0.16 0.29 0.20 -0.55 8.42 8.20 1xa1C1 LYS 187 HA -0.23 0.26 0.89 -0.75 4.32 4.49 1xa1C1 LYS 187 HB2 -0.15 0.02 0.01 -0.04 1.87 1.72 1xa1C1 LYS 187 HB3 -0.12 -0.04 0.07 -0.04 1.79 1.66 1xa1C1 LYS 187 HG2 -0.10 -0.04 -0.24 -0.04 1.46 1.05 1xa1C1 LYS 187 HG3 -0.10 0.09 0.08 -0.04 1.46 1.48 1xa1C1 LYS 187 HD2 -0.06 -0.00 -0.03 -0.04 1.69 1.57 1xa1C1 LYS 187 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 1xa1C1 LYS 187 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1xa1C1 LYS 187 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.91 1xa1C1 ASN 188 H -0.26 0.69 0.33 -0.55 8.53 8.74 1xa1C1 ASN 188 HA -0.14 0.14 0.59 -0.75 4.76 4.59 1xa1C1 ASN 188 HB2 -0.16 0.00 0.22 -0.04 2.88 2.91 1xa1C1 ASN 188 HB3 -0.22 0.00 -0.02 -0.04 2.79 2.51 1xa1C1 ASN 188 HD21 -2.01 0.03 -0.14 -0.04 7.03 4.86 1xa1C1 ASN 188 HD22 -0.54 0.02 -0.25 -0.04 7.74 6.93 1xa1C1 GLU 189 H -0.09 0.14 0.17 -0.55 8.60 8.28 1xa1C1 GLU 189 HA -0.05 0.14 0.39 -0.75 4.29 4.02 1xa1C1 GLU 189 HB2 -0.03 0.03 -0.01 -0.04 2.09 2.04 1xa1C1 GLU 189 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 1xa1C1 GLU 189 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 1xa1C1 GLU 189 HG3 -0.04 0.01 0.07 -0.04 2.34 2.33 1xa1C1 LYS 190 H -0.07 -0.04 -0.18 -0.55 8.42 7.58 1xa1C1 LYS 190 HA 0.02 0.15 0.72 -0.75 4.32 4.46 1xa1C1 LYS 190 HB2 0.16 -0.05 0.05 -0.04 1.87 1.99 1xa1C1 LYS 190 HB3 0.16 0.16 -0.06 -0.04 1.79 2.01 1xa1C1 LYS 190 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 1xa1C1 LYS 190 HG3 0.02 -0.09 -0.09 -0.04 1.46 1.26 1xa1C1 LYS 190 HD2 0.01 -0.11 0.03 -0.04 1.69 1.59 1xa1C1 LYS 190 HD3 0.10 0.15 0.05 -0.04 1.68 1.94 1xa1C1 LYS 190 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1xa1C1 LYS 190 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1xa1C1 TYR 191 H -0.17 0.06 -0.09 -0.55 8.29 7.54 1xa1C1 TYR 191 HA 0.01 0.30 0.71 -0.75 4.56 4.83 1xa1C1 TYR 191 HB2 0.03 -0.00 -0.05 -0.04 3.06 3.00 1xa1C1 TYR 191 HB3 0.01 0.15 -0.34 -0.04 2.98 2.76 1xa1C1 TYR 191 HD2 -0.01 0.05 -0.35 -0.04 7.15 6.80 1xa1C1 TYR 191 HE2 -0.03 0.00 -0.11 -0.04 6.85 6.67 1xa1C1 GLU 192 H 0.22 0.55 0.31 -0.55 8.60 9.14 1xa1C1 GLU 192 HA -0.10 0.23 1.06 -0.75 4.29 4.73 1xa1C1 GLU 192 HB2 0.10 0.05 0.12 -0.04 2.09 2.32 1xa1C1 GLU 192 HB3 0.23 -0.07 0.15 -0.04 1.99 2.25 1xa1C1 GLU 192 HG2 -0.15 0.03 0.02 -0.04 2.34 2.20 1xa1C1 GLU 192 HG3 -0.07 -0.01 0.11 -0.04 2.34 2.32 1xa1C1 LEU 193 H -0.07 0.73 0.39 -0.55 8.37 8.88 1xa1C1 LEU 193 HA 0.17 0.20 1.05 -0.75 4.35 5.03 1xa1C1 LEU 193 HB2 0.32 -0.03 -0.05 -0.04 1.64 1.84 1xa1C1 LEU 193 HB3 0.17 -0.08 0.17 -0.04 1.64 1.87 1xa1C1 LEU 193 HG 0.27 0.08 -0.37 -0.04 1.64 1.58 1xa1C1 LEU 193 HD13 0.33 0.01 -0.10 -0.04 0.93 1.14 1xa1C1 LEU 193 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 1xa1C1 TYR 194 H 0.11 0.73 0.50 -0.55 8.29 9.08 1xa1C1 TYR 194 HA -0.08 0.26 0.97 -0.75 4.56 4.95 1xa1C1 TYR 194 HB2 -0.91 -0.10 0.16 -0.04 3.06 2.17 1xa1C1 TYR 194 HB3 -0.27 0.05 0.00 -0.04 2.98 2.72 1xa1C1 TYR 194 HD2 -0.37 0.13 -0.14 -0.04 7.15 6.74 1xa1C1 TYR 194 HE2 -0.05 0.01 -0.18 -0.04 6.85 6.59 1xa1C1 GLY 195 H 0.07 0.74 0.40 -0.55 8.43 9.10 1xa1C1 GLY 195 HA2 -0.19 0.08 0.48 -0.51 4.01 3.87 1xa1C1 GLY 195 HA3 -0.39 -0.02 0.65 -0.51 4.01 3.75 1xa1C1 LYS 196 H -0.48 0.51 0.37 -0.55 8.42 8.27 1xa1C1 LYS 196 HA 0.04 0.16 0.88 -0.75 4.32 4.65 1xa1C1 LYS 196 HB2 -0.18 0.06 -0.12 -0.04 1.87 1.59 1xa1C1 LYS 196 HB3 -0.24 -0.06 0.12 -0.04 1.79 1.58 1xa1C1 LYS 196 HG2 -0.22 -0.05 0.00 -0.04 1.46 1.16 1xa1C1 LYS 196 HG3 -0.08 0.16 -0.23 -0.04 1.46 1.27 1xa1C1 LYS 196 HD2 -0.04 -0.02 0.19 -0.04 1.69 1.78 1xa1C1 LYS 196 HD3 -0.15 -0.01 0.05 -0.04 1.68 1.53 1xa1C1 LYS 196 HE2 -0.14 0.12 0.14 -0.04 2.99 3.07 1xa1C1 LYS 196 HE3 -0.21 0.00 0.06 -0.04 2.99 2.80 1xa1C1 THR 197 H 0.15 0.20 0.16 -0.55 8.28 8.25 1xa1C1 THR 197 HA 0.34 0.28 0.91 -0.75 4.39 5.17 1xa1C1 THR 197 HB 0.14 -0.14 0.09 -0.04 4.32 4.38 1xa1C1 THR 197 HG23 0.16 0.03 -0.04 -0.04 1.22 1.33 1xa1C1 GLY 198 H 0.28 0.53 0.45 -0.55 8.43 9.14 1xa1C1 GLY 198 HA2 0.19 0.01 0.75 -0.51 4.01 4.45 1xa1C1 GLY 198 HA3 0.33 0.11 0.38 -0.51 4.01 4.33 1xa1C1 THR 199 H 0.21 0.20 0.27 -0.55 8.28 8.41 1xa1C1 THR 199 HA 0.12 0.32 1.02 -0.75 4.39 5.09 1xa1C1 THR 199 HB 0.14 0.03 0.15 -0.04 4.32 4.60 1xa1C1 THR 199 HG23 0.17 0.03 -0.06 -0.04 1.22 1.32 1xa1C1 GLY 200 H 0.12 0.73 0.38 -0.55 8.43 9.11 1xa1C1 GLY 200 HA2 0.14 0.11 0.92 -0.51 4.01 4.67 1xa1C1 GLY 200 HA3 0.13 0.04 0.37 -0.51 4.01 4.04 1xa1C1 ILE 201 H 0.11 0.27 0.15 -0.55 8.25 8.23 1xa1C1 ILE 201 HA 0.10 0.16 0.92 -0.75 4.18 4.60 1xa1C1 ILE 201 HB 0.09 -0.03 0.14 -0.04 1.89 2.04 1xa1C1 ILE 201 HG12 0.08 0.16 0.08 -0.04 1.49 1.77 1xa1C1 ILE 201 HG13 0.24 -0.12 -0.36 -0.04 1.21 0.93 1xa1C1 ILE 201 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 1xa1C1 ILE 201 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 1xa1C1 VAL 202 H 0.04 0.32 0.05 -0.55 8.24 8.10 1xa1C1 VAL 202 HA 0.04 0.24 0.63 -0.75 4.13 4.29 1xa1C1 VAL 202 HB 0.04 0.04 0.08 -0.04 2.12 2.23 1xa1C1 VAL 202 HG13 0.06 0.00 -0.21 -0.04 0.97 0.79 1xa1C1 VAL 202 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1xa1C1 TYR 206 HA 0.01 -0.04 0.35 -0.75 4.56 4.13 1xa1C1 TYR 206 HB2 -0.02 0.01 -0.04 -0.04 3.06 2.97 1xa1C1 TYR 206 HB3 -0.02 0.04 -0.40 -0.04 2.98 2.55 1xa1C1 TYR 206 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 1xa1C1 TYR 206 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1xa1C1 ASN 207 H 0.11 0.43 0.26 -0.55 8.53 8.79 1xa1C1 ASN 207 HA 0.01 0.17 0.61 -0.75 4.76 4.80 1xa1C1 ASN 207 HB2 0.03 0.02 0.12 -0.04 2.88 3.01 1xa1C1 ASN 207 HB3 0.05 0.00 -0.42 -0.04 2.79 2.37 1xa1C1 ASN 207 HD21 0.07 -0.04 -0.08 -0.04 7.03 6.94 1xa1C1 ASN 207 HD22 0.05 0.03 -0.00 -0.04 7.74 7.78 1xa1C1 ASN 208 H -0.03 0.26 0.08 -0.55 8.53 8.30 1xa1C1 ASN 208 HA -0.32 0.24 0.80 -0.75 4.76 4.73 1xa1C1 ASN 208 HB2 0.01 0.17 -0.31 -0.04 2.88 2.71 1xa1C1 ASN 208 HB3 0.06 -0.19 0.09 -0.04 2.79 2.71 1xa1C1 ASN 208 HD21 0.38 0.32 -0.00 -0.04 7.03 7.69 1xa1C1 ASN 208 HD22 0.20 -0.10 -0.00 -0.04 7.74 7.79 1xa1C1 GLY 209 H -0.45 0.55 0.25 -0.55 8.43 8.22 1xa1C1 GLY 209 HA2 -0.04 0.14 0.86 -0.51 4.01 4.46 1xa1C1 GLY 209 HA3 -0.16 -0.07 -0.23 -0.51 4.01 3.04 1xa1C1 TRP 210 H 0.27 0.58 0.36 -0.55 7.97 8.64 1xa1C1 TRP 210 HA 0.20 0.38 1.19 -0.75 4.62 5.64 1xa1C1 TRP 210 HB2 0.12 -0.17 0.13 -0.04 3.23 3.26 1xa1C1 TRP 210 HB3 0.11 0.04 -0.07 -0.04 3.23 3.28 1xa1C1 TRP 210 HD1 0.13 -0.16 -0.28 -0.04 7.22 6.86 1xa1C1 TRP 210 HE1 0.12 0.58 -0.05 -0.04 10.20 10.81 1xa1C1 TRP 210 HE3 0.14 0.09 -0.06 -0.04 7.59 7.72 1xa1C1 TRP 210 HZ2 -0.02 0.10 -0.21 -0.04 7.44 7.28 1xa1C1 TRP 210 HZ3 0.03 -0.10 -0.17 -0.04 7.13 6.85 1xa1C1 TRP 210 HH2 -0.10 -0.03 -0.37 -0.04 7.19 6.65 1xa1C1 PHE 211 H 0.52 0.63 0.32 -0.55 8.34 9.25 1xa1C1 PHE 211 HA 0.18 0.26 0.44 -0.75 4.62 4.75 1xa1C1 PHE 211 HB2 0.15 0.01 -0.09 -0.04 3.15 3.17 1xa1C1 PHE 211 HB3 0.24 -0.02 -0.08 -0.04 3.06 3.16 1xa1C1 PHE 211 HD2 0.27 -0.03 -0.23 -0.04 7.28 7.26 1xa1C1 PHE 211 HE2 0.27 0.03 -0.27 -0.04 7.38 7.37 1xa1C1 PHE 211 HZ 0.14 0.06 -0.26 -0.04 7.32 7.21 1xa1C1 VAL 212 H -0.38 0.54 0.30 -0.55 8.24 8.14 1xa1C1 VAL 212 HA -0.16 0.20 1.10 -0.75 4.13 4.51 1xa1C1 VAL 212 HB -0.31 -0.01 0.17 -0.04 2.12 1.93 1xa1C1 VAL 212 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.68 1xa1C1 VAL 212 HG23 -0.15 -0.03 -0.10 -0.04 0.95 0.64 1xa1C1 GLY 213 H -0.67 0.72 0.42 -0.55 8.43 8.35 1xa1C1 GLY 213 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1xa1C1 GLY 213 HA3 -0.47 0.26 0.63 -0.51 4.01 3.91 1xa1C1 TYR 214 H -0.12 0.50 0.37 -0.55 8.29 8.49 1xa1C1 TYR 214 HA -0.11 0.18 0.76 -0.75 4.56 4.64 1xa1C1 TYR 214 HB2 -0.85 0.08 0.12 -0.04 3.06 2.37 1xa1C1 TYR 214 HB3 -0.86 0.01 -0.04 -0.04 2.98 2.05 1xa1C1 TYR 214 HD2 -0.27 -0.01 -0.23 -0.04 7.15 6.60 1xa1C1 TYR 214 HE2 -0.37 0.00 -0.10 -0.04 6.85 6.34 1xa1C1 VAL 215 H 0.32 0.64 0.41 -0.55 8.24 9.06 1xa1C1 VAL 215 HA 0.24 0.36 1.10 -0.75 4.13 5.07 1xa1C1 VAL 215 HB 0.25 -0.02 -0.05 -0.04 2.12 2.26 1xa1C1 VAL 215 HG13 0.22 -0.02 -0.02 -0.04 0.97 1.10 1xa1C1 VAL 215 HG23 0.12 0.01 -0.25 -0.04 0.95 0.79 1xa1C1 ILE 216 H 0.25 0.61 0.38 -0.55 8.25 8.93 1xa1C1 ILE 216 HA 0.13 0.13 1.10 -0.75 4.18 4.79 1xa1C1 ILE 216 HB 0.19 -0.05 0.22 -0.04 1.89 2.21 1xa1C1 ILE 216 HG12 0.14 0.00 0.01 -0.04 1.49 1.60 1xa1C1 ILE 216 HG13 0.31 -0.05 -0.08 -0.04 1.21 1.35 1xa1C1 ILE 216 HG23 0.08 0.03 -0.04 -0.04 0.93 0.95 1xa1C1 ILE 216 HD13 0.17 0.00 -0.03 -0.04 0.88 0.99 1xa1C1 THR 217 H 0.11 0.56 0.33 -0.55 8.28 8.73 1xa1C1 THR 217 HA 0.11 0.32 1.02 -0.75 4.39 5.09 1xa1C1 THR 217 HB 0.08 0.14 0.29 -0.04 4.32 4.79 1xa1C1 THR 217 HG23 0.20 0.04 -0.09 -0.04 1.22 1.33 1xa1C1 ASN 218 H -0.09 0.30 0.21 -0.55 8.53 8.41 1xa1C1 ASN 218 HA -0.08 0.12 0.53 -0.75 4.76 4.58 1xa1C1 ASN 218 HB2 -0.54 -0.01 0.11 -0.04 2.88 2.41 1xa1C1 ASN 218 HB3 -0.27 -0.02 0.12 -0.04 2.79 2.58 1xa1C1 ASN 218 HD21 -0.05 0.16 0.13 -0.04 7.03 7.23 1xa1C1 ASN 218 HD22 -0.13 -0.05 0.08 -0.04 7.74 7.61 1xa1C1 HIS 219 H -0.03 -0.05 -0.24 -0.55 8.41 7.54 1xa1C1 HIS 219 HA 0.01 0.23 0.88 -0.75 4.63 5.00 1xa1C1 HIS 219 HB2 0.05 -0.00 0.03 -0.04 3.26 3.30 1xa1C1 HIS 219 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 1xa1C1 HIS 219 HD2 0.02 0.11 -0.10 -0.04 6.97 6.95 1xa1C1 HIS 219 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1xa1C1 ASP 220 H 0.05 0.11 0.05 -0.55 8.40 8.05 1xa1C1 ASP 220 HA -0.09 0.15 0.68 -0.75 4.63 4.62 1xa1C1 ASP 220 HB2 -0.06 0.06 -0.42 -0.04 2.71 2.25 1xa1C1 ASP 220 HB3 -0.47 0.03 -0.07 -0.04 2.70 2.16 1xa1C1 LYS 221 H -0.32 0.11 0.27 -0.55 8.42 7.93 1xa1C1 LYS 221 HA -0.00 0.31 0.94 -0.75 4.32 4.81 1xa1C1 LYS 221 HB2 -0.04 0.07 0.02 -0.04 1.87 1.88 1xa1C1 LYS 221 HB3 -0.07 -0.08 0.17 -0.04 1.79 1.77 1xa1C1 LYS 221 HG2 -0.18 -0.03 -0.15 -0.04 1.46 1.05 1xa1C1 LYS 221 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 1xa1C1 LYS 221 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1xa1C1 LYS 221 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 1xa1C1 LYS 221 HE2 -0.49 -0.01 -0.10 -0.04 2.99 2.36 1xa1C1 LYS 221 HE3 -0.36 -0.01 -0.09 -0.04 2.99 2.49 1xa1C1 TYR 222 H 0.23 0.69 0.39 -0.55 8.29 9.04 1xa1C1 TYR 222 HA 0.10 0.36 1.31 -0.75 4.56 5.57 1xa1C1 TYR 222 HB2 0.17 -0.06 0.10 -0.04 3.06 3.23 1xa1C1 TYR 222 HB3 0.16 0.06 0.01 -0.04 2.98 3.17 1xa1C1 TYR 222 HD2 0.02 0.07 -0.14 -0.04 7.15 7.06 1xa1C1 TYR 222 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 1xa1C1 TYR 223 H 0.44 0.42 0.36 -0.55 8.29 8.96 1xa1C1 TYR 223 HA 0.12 0.24 1.11 -0.75 4.56 5.28 1xa1C1 TYR 223 HB2 0.13 -0.05 0.18 -0.04 3.06 3.28 1xa1C1 TYR 223 HB3 0.03 0.05 0.14 -0.04 2.98 3.15 1xa1C1 TYR 223 HD2 -0.14 0.02 -0.05 -0.04 7.15 6.95 1xa1C1 TYR 223 HE2 -0.84 0.01 -0.14 -0.04 6.85 5.85 1xa1C1 PHE 224 H -0.29 0.73 0.40 -0.55 8.34 8.63 1xa1C1 PHE 224 HA 0.07 0.26 0.92 -0.75 4.62 5.12 1xa1C1 PHE 224 HB2 -0.01 0.02 0.11 -0.04 3.15 3.22 1xa1C1 PHE 224 HB3 0.14 -0.03 -0.19 -0.04 3.06 2.93 1xa1C1 PHE 224 HD2 0.24 0.01 -0.38 -0.04 7.28 7.11 1xa1C1 PHE 224 HE2 0.29 -0.02 -0.35 -0.04 7.38 7.26 1xa1C1 PHE 224 HZ 0.26 0.08 -0.16 -0.04 7.32 7.46 1xa1C1 ALA 225 H 0.08 0.55 0.43 -0.55 8.40 8.92 1xa1C1 ALA 225 HA 0.28 0.26 0.64 -0.75 4.34 4.77 1xa1C1 ALA 225 HB3 0.20 0.02 0.08 -0.04 1.41 1.67 1xa1C1 THR 226 H 0.48 0.63 0.38 -0.55 8.28 9.22 1xa1C1 THR 226 HA 0.48 0.26 1.06 -0.75 4.39 5.43 1xa1C1 THR 226 HB 0.40 -0.03 0.18 -0.04 4.32 4.83 1xa1C1 THR 226 HG23 0.15 0.00 -0.14 -0.04 1.22 1.18 1xa1C1 HIS 227 H 0.34 0.46 0.28 -0.55 8.41 8.94 1xa1C1 HIS 227 HA -0.23 0.39 0.98 -0.75 4.63 5.02 1xa1C1 HIS 227 HB2 -0.30 -0.04 0.04 -0.04 3.26 2.92 1xa1C1 HIS 227 HB3 -0.12 -0.11 0.10 -0.04 3.20 3.04 1xa1C1 HIS 227 HD2 -1.95 0.12 -0.04 -0.04 6.97 5.05 1xa1C1 HIS 227 HE1 -3.18 0.01 -0.10 -0.04 7.75 4.44 1xa1C1 LEU 228 H -0.70 0.66 0.30 -0.55 8.37 8.08 1xa1C1 LEU 228 HA -0.16 0.23 0.97 -0.75 4.35 4.64 1xa1C1 LEU 228 HB2 -0.27 -0.15 0.06 -0.04 1.64 1.25 1xa1C1 LEU 228 HB3 -0.17 0.05 -0.02 -0.04 1.64 1.46 1xa1C1 LEU 228 HG -0.13 -0.04 -0.31 -0.04 1.64 1.12 1xa1C1 LEU 228 HD13 -0.17 0.02 -0.21 -0.04 0.93 0.52 1xa1C1 LEU 228 HD23 -0.17 0.05 -0.26 -0.04 0.89 0.47 1xa1C1 SER 229 H -0.21 0.67 0.42 -0.55 8.46 8.80 1xa1C1 SER 229 HA -0.43 0.27 1.00 -0.75 4.49 4.57 1xa1C1 SER 229 HB2 -0.11 0.04 0.10 -0.04 3.95 3.93 1xa1C1 SER 229 HB3 -0.38 -0.02 -0.05 -0.04 3.93 3.44 1xa1C1 ASP 230 H -0.09 0.24 0.26 -0.55 8.40 8.26 1xa1C1 ASP 230 HA -0.03 0.23 0.60 -0.75 4.63 4.68 1xa1C1 ASP 230 HB2 -0.01 -0.03 -0.28 -0.04 2.71 2.35 1xa1C1 ASP 230 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.60 1xa1C1 GLY 231 H 0.01 0.24 0.13 -0.55 8.43 8.26 1xa1C1 GLY 231 HA2 0.01 0.08 0.38 -0.51 4.01 3.98 1xa1C1 GLY 231 HA3 0.01 0.09 0.81 -0.51 4.01 4.41 1xa1C1 LYS 232 H -0.02 0.17 -0.07 -0.55 8.42 7.94 1xa1C1 LYS 232 HA 0.07 0.26 0.62 -0.75 4.32 4.51 1xa1C1 LYS 232 HB2 0.02 0.06 -0.05 -0.04 1.87 1.86 1xa1C1 LYS 232 HB3 -0.03 -0.03 0.16 -0.04 1.79 1.84 1xa1C1 LYS 232 HG2 -0.08 -0.15 0.05 -0.04 1.46 1.24 1xa1C1 LYS 232 HG3 0.13 0.08 -0.00 -0.04 1.46 1.63 1xa1C1 LYS 232 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 1xa1C1 LYS 232 HD3 0.04 0.05 -0.00 -0.04 1.68 1.73 1xa1C1 LYS 232 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1xa1C1 LYS 232 HE3 -0.05 -0.08 0.03 -0.04 2.99 2.85 1xa1C1 PRO 233 HA -0.16 0.08 0.26 -0.51 4.44 4.11 1xa1C1 PRO 233 HB2 -0.20 -0.00 -0.24 -0.04 2.28 1.79 1xa1C1 PRO 233 HB3 -0.16 -0.07 -0.57 -0.04 2.02 1.18 1xa1C1 PRO 233 HG2 0.01 -0.13 -0.73 -0.04 2.03 1.15 1xa1C1 PRO 233 HG3 -0.04 0.19 -0.52 -0.04 2.03 1.62 1xa1C1 PRO 233 HD2 0.11 0.24 -0.25 -0.04 3.68 3.74 1xa1C1 PRO 233 HD3 0.01 0.06 -0.73 -0.04 3.65 2.95 1xa1C1 SER 234 H -0.26 0.43 0.21 -0.55 8.46 8.28 1xa1C1 SER 234 HA -0.34 0.24 0.90 -0.75 4.49 4.53 1xa1C1 SER 234 HB2 -0.63 -0.03 0.12 -0.04 3.95 3.36 1xa1C1 SER 234 HB3 -1.52 0.15 -0.06 -0.04 3.93 2.46 1xa1C1 GLY 235 H -0.07 0.21 0.26 -0.55 8.43 8.28 1xa1C1 GLY 235 HA2 0.10 0.15 0.65 -0.51 4.01 4.40 1xa1C1 GLY 235 HA3 0.08 0.05 0.44 -0.51 4.01 4.07 1xa1C1 LYS 236 H -0.10 0.12 -0.06 -0.55 8.42 7.83 1xa1C1 LYS 236 HA -0.09 0.12 0.43 -0.75 4.32 4.03 1xa1C1 LYS 236 HB2 -0.10 0.05 -0.08 -0.04 1.87 1.70 1xa1C1 LYS 236 HB3 -0.08 0.08 0.07 -0.04 1.79 1.82 1xa1C1 LYS 236 HG2 -0.05 0.02 0.06 -0.04 1.46 1.45 1xa1C1 LYS 236 HG3 -0.11 -0.08 0.07 -0.04 1.46 1.29 1xa1C1 LYS 236 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1xa1C1 LYS 236 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 1xa1C1 LYS 236 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 1xa1C1 LYS 236 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1xa1C1 ASN 237 H -0.16 0.08 -0.28 -0.55 8.53 7.62 1xa1C1 ASN 237 HA -0.12 0.08 0.49 -0.75 4.76 4.44 1xa1C1 ASN 237 HB2 -0.16 -0.05 0.14 -0.04 2.88 2.77 1xa1C1 ASN 237 HB3 -0.16 0.09 0.09 -0.04 2.79 2.77 1xa1C1 ASN 237 HD21 -0.09 -0.02 0.03 -0.04 7.03 6.91 1xa1C1 ASN 237 HD22 -0.11 0.30 0.11 -0.04 7.74 8.01 1xa1C1 ALA 238 H -0.08 0.40 -0.25 -0.55 8.40 7.92 1xa1C1 ALA 238 HA -0.07 0.03 0.31 -0.75 4.34 3.86 1xa1C1 ALA 238 HB3 0.11 0.06 -0.24 -0.04 1.41 1.30 1xa1C1 GLU 239 H -0.10 0.54 -0.19 -0.55 8.60 8.31 1xa1C1 GLU 239 HA -0.55 0.02 0.45 -0.75 4.29 3.46 1xa1C1 GLU 239 HB2 -0.71 0.03 0.07 -0.04 2.09 1.44 1xa1C1 GLU 239 HB3 -0.35 0.08 0.14 -0.04 1.99 1.82 1xa1C1 GLU 239 HG2 -0.53 -0.02 -0.27 -0.04 2.34 1.49 1xa1C1 GLU 239 HG3 -1.94 -0.03 -0.07 -0.04 2.34 0.27 1xa1C1 LEU 240 H -0.18 0.54 -0.09 -0.55 8.37 8.10 1xa1C1 LEU 240 HA -0.15 0.01 0.43 -0.75 4.35 3.89 1xa1C1 LEU 240 HB2 -0.13 0.09 0.15 -0.04 1.64 1.71 1xa1C1 LEU 240 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.44 1xa1C1 LEU 240 HG -0.12 0.17 0.08 -0.04 1.64 1.73 1xa1C1 LEU 240 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1xa1C1 LEU 240 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 1xa1C1 ILE 241 H -0.15 0.60 -0.22 -0.55 8.25 7.93 1xa1C1 ILE 241 HA -0.19 0.03 0.36 -0.75 4.18 3.63 1xa1C1 ILE 241 HB -0.25 0.10 0.08 -0.04 1.89 1.78 1xa1C1 ILE 241 HG12 -0.33 0.05 -0.12 -0.04 1.49 1.05 1xa1C1 ILE 241 HG13 -0.22 -0.01 -0.01 -0.04 1.21 0.93 1xa1C1 ILE 241 HG23 -0.58 -0.03 -0.23 -0.04 0.93 0.06 1xa1C1 ILE 241 HD13 -0.49 -0.01 -0.11 -0.04 0.88 0.23 1xa1C1 SER 242 H -0.02 0.54 -0.26 -0.55 8.46 8.18 1xa1C1 SER 242 HA 0.05 -0.03 0.29 -0.75 4.49 4.04 1xa1C1 SER 242 HB2 0.21 0.13 0.09 -0.04 3.95 4.35 1xa1C1 SER 242 HB3 0.30 -0.06 -0.09 -0.04 3.93 4.04 1xa1C1 GLU 243 H -0.12 0.61 -0.21 -0.55 8.60 8.33 1xa1C1 GLU 243 HA -0.18 -0.01 0.27 -0.75 4.29 3.62 1xa1C1 GLU 243 HB2 -0.13 0.10 0.10 -0.04 2.09 2.12 1xa1C1 GLU 243 HB3 -0.11 -0.05 -0.04 -0.04 1.99 1.76 1xa1C1 GLU 243 HG2 -0.06 -0.05 -0.07 -0.04 2.34 2.12 1xa1C1 GLU 243 HG3 -0.11 0.01 -0.04 -0.04 2.34 2.16 1xa1C1 LYS 244 H -0.15 0.63 -0.21 -0.55 8.42 8.14 1xa1C1 LYS 244 HA -0.13 0.00 0.46 -0.75 4.32 3.91 1xa1C1 LYS 244 HB2 -0.15 0.13 0.16 -0.04 1.87 1.97 1xa1C1 LYS 244 HB3 -0.13 -0.08 -0.03 -0.04 1.79 1.52 1xa1C1 LYS 244 HG2 -0.10 -0.06 0.01 -0.04 1.46 1.27 1xa1C1 LYS 244 HG3 -0.11 0.11 0.02 -0.04 1.46 1.44 1xa1C1 LYS 244 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 1xa1C1 LYS 244 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.47 1xa1C1 LYS 244 HE2 -0.13 0.06 -0.49 -0.04 2.99 2.39 1xa1C1 LYS 244 HE3 -0.13 0.01 -0.10 -0.04 2.99 2.72 1xa1C1 ILE 245 H -0.24 0.65 -0.17 -0.55 8.25 7.94 1xa1C1 ILE 245 HA -0.24 -0.01 0.37 -0.75 4.18 3.55 1xa1C1 ILE 245 HB -0.65 0.13 0.09 -0.04 1.89 1.42 1xa1C1 ILE 245 HG12 -0.28 -0.10 -0.02 -0.04 1.49 1.04 1xa1C1 ILE 245 HG13 -0.24 0.06 -0.00 -0.04 1.21 0.98 1xa1C1 ILE 245 HG23 -0.78 -0.02 -0.23 -0.04 0.93 -0.14 1xa1C1 ILE 245 HD13 -0.27 -0.02 -0.14 -0.04 0.88 0.41 1xa1C1 LEU 246 H -0.28 0.67 -0.11 -0.55 8.37 8.10 1xa1C1 LEU 246 HA -0.26 -0.00 0.33 -0.75 4.35 3.66 1xa1C1 LEU 246 HB2 -0.29 0.13 0.06 -0.04 1.64 1.50 1xa1C1 LEU 246 HB3 -0.33 -0.08 -0.10 -0.04 1.64 1.09 1xa1C1 LEU 246 HG -0.34 0.16 -0.01 -0.04 1.64 1.41 1xa1C1 LEU 246 HD13 -0.73 -0.01 -0.19 -0.04 0.93 -0.04 1xa1C1 LEU 246 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.43 1xa1C1 LYS 247 H -0.20 0.52 -0.36 -0.55 8.42 7.83 1xa1C1 LYS 247 HA -0.16 -0.10 0.32 -0.75 4.32 3.62 1xa1C1 LYS 247 HB2 -0.14 0.12 0.09 -0.04 1.87 1.90 1xa1C1 LYS 247 HB3 -0.12 0.11 0.13 -0.04 1.79 1.86 1xa1C1 LYS 247 HG2 -0.08 -0.00 -0.19 -0.04 1.46 1.15 1xa1C1 LYS 247 HG3 -0.08 -0.05 -0.05 -0.04 1.46 1.24 1xa1C1 LYS 247 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 1xa1C1 LYS 247 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.55 1xa1C1 LYS 247 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1xa1C1 LYS 247 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.83 1xa1C1 GLU 248 H -0.14 0.60 -0.04 -0.55 8.60 8.48 1xa1C1 GLU 248 HA -0.09 0.02 0.47 -0.75 4.29 3.94 1xa1C1 GLU 248 HB2 -0.11 0.02 0.13 -0.04 2.09 2.09 1xa1C1 GLU 248 HB3 -0.14 0.06 0.14 -0.04 1.99 2.00 1xa1C1 GLU 248 HG2 -0.08 -0.01 0.09 -0.04 2.34 2.30 1xa1C1 GLU 248 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.16 1xa1C1 MET 249 H -0.17 0.47 -0.36 -0.55 8.47 7.87 1xa1C1 MET 249 HA -0.10 0.10 0.56 -0.75 4.52 4.32 1xa1C1 MET 249 HB2 -0.21 0.04 0.04 -0.04 2.15 1.98 1xa1C1 MET 249 HB3 -0.19 -0.05 0.05 -0.04 2.03 1.80 1xa1C1 MET 249 HG2 -0.10 -0.02 -0.05 -0.04 2.63 2.41 1xa1C1 MET 249 HG3 -0.16 0.08 -0.07 -0.04 2.56 2.36 1xa1C1 MET 249 HE3 -0.13 -0.00 -0.08 -0.04 2.10 1.84 1xa1C1 GLY 250 H -0.12 0.38 -0.41 -0.55 8.43 7.73 1xa1C1 GLY 250 HA2 -0.07 0.02 0.25 -0.51 4.01 3.70 1xa1C1 GLY 250 HA3 -0.06 0.11 0.48 -0.51 4.01 4.02 1xa1C1 VAL 251 H -0.20 0.43 -0.07 -0.55 8.24 7.86 1xa1C1 VAL 251 HA -0.16 0.08 0.29 -0.75 4.13 3.59 1xa1C1 VAL 251 HB -0.32 0.05 0.03 -0.04 2.12 1.84 1xa1C1 VAL 251 HG13 -0.36 -0.02 -0.17 -0.04 0.97 0.38 1xa1C1 VAL 251 HG23 -0.59 -0.01 -0.12 -0.04 0.95 0.20 1xa1C1 LEU 252 H -0.18 0.12 -0.27 -0.55 8.37 7.50 1xa1C1 LEU 252 HA -0.18 0.20 0.49 -0.75 4.35 4.10 1xa1C1 LEU 252 HB2 -0.22 -0.01 -0.10 -0.04 1.64 1.26 1xa1C1 LEU 252 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.39 1xa1C1 LEU 252 HG -1.68 -0.01 -0.13 -0.04 1.64 -0.22 1xa1C1 LEU 252 HD13 -0.54 0.00 -0.34 -0.04 0.93 0.02 1xa1C1 LEU 252 HD23 -0.33 -0.02 -0.19 -0.04 0.89 0.31 1xa1C1 ASN 253 H -0.03 0.27 -0.53 -0.55 8.53 7.70 1xa1C1 ASN 253 HA 0.02 0.19 0.50 -0.75 4.76 4.73 1xa1C1 ASN 253 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 1xa1C1 ASN 253 HB3 -0.02 -0.02 -0.09 -0.04 2.79 2.62 1xa1C1 ASN 253 HD21 -0.01 0.04 0.06 -0.04 7.03 7.08 1xa1C1 ASN 253 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66