============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 17 0.900 37.479 3.474 17.158 -99.200 -91.000 TRP 36 1.040 28.625 9.285 15.383 -99.200 -91.000 TRP6 36 1.020 30.592 8.732 14.188 -99.200 -91.000 TYR 37 0.840 30.537 14.384 21.875 -99.200 -91.000 TRP 47 1.040 41.961 19.367 11.410 -99.200 -91.000 TRP6 47 1.020 42.709 21.614 11.521 -99.200 -91.000 HIS 55 0.900 47.453 15.082 15.186 -99.200 -91.000 TYR 73 0.840 46.704 6.252 7.305 -99.200 -91.000 TRP 81 1.040 35.588 5.628 8.015 -99.200 -91.000 TRP6 81 1.020 36.937 7.229 9.117 -99.200 -91.000 HIS 86 0.900 41.844 -3.977 12.205 -99.200 -91.000 TRP 88 1.040 44.902 6.057 13.016 -99.200 -91.000 TRP6 88 1.020 42.705 6.941 12.902 -99.200 -91.000 HIS 89 0.900 44.593 -2.752 17.863 -99.200 -91.000 TYR 92 0.840 49.015 -5.344 18.349 -99.200 -91.000 PHE 95 1.000 51.669 0.953 25.105 -99.200 -91.000 TYR 97 0.840 49.166 -1.651 31.451 -99.200 -91.000 HIS 110 0.900 48.542 7.624 15.179 -99.200 -91.000 TYR 111 0.840 47.499 -0.288 21.770 -99.200 -91.000 TRP 116 1.040 42.947 7.766 28.015 -99.200 -91.000 TRP6 116 1.020 45.261 7.654 28.492 -99.200 -91.000 TYR 117 0.840 40.727 5.549 32.686 -99.200 -91.000 TYR 120 0.840 31.816 9.342 27.776 -99.200 -91.000 TYR 128 0.840 38.424 13.672 -4.061 -99.200 -91.000 TRP 134 1.040 49.802 11.799 1.420 -99.200 -91.000 TRP6 134 1.020 51.422 13.510 1.212 -99.200 -91.000 TYR 136 0.840 40.264 9.447 -1.416 -99.200 -91.000 PHE 137 1.000 43.279 15.754 7.077 -99.200 -91.000 TYR 138 0.840 40.444 7.982 5.282 -99.200 -91.000 TYR 142 0.840 39.788 8.511 19.042 -99.200 -91.000 PHE 148 1.000 47.176 14.230 32.409 -99.200 -91.000 TYR 156 0.840 44.633 -1.310 29.101 -99.200 -91.000 TYR 181 0.840 35.970 14.104 32.511 -99.200 -91.000 TRP 200 1.040 42.708 22.564 48.156 -99.200 -91.000 TRP6 200 1.020 43.692 20.510 47.527 -99.200 -91.000 PHE 210 1.000 30.602 16.993 44.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xx5B1 SER 6 HA 0.02 0.01 0.23 -0.75 4.49 4.00 1xx5B1 SER 6 HB2 0.01 0.00 -0.05 -0.04 3.95 3.87 1xx5B1 SER 6 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1xx5B1 GLU 7 H 0.07 0.22 0.06 -0.55 8.60 8.40 1xx5B1 GLU 7 HA 0.23 0.14 0.74 -0.75 4.29 4.65 1xx5B1 GLU 7 HB2 0.08 0.05 0.04 -0.04 2.09 2.21 1xx5B1 GLU 7 HB3 0.24 -0.07 0.15 -0.04 1.99 2.27 1xx5B1 GLU 7 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1xx5B1 GLU 7 HG3 -0.08 0.18 0.06 -0.04 2.34 2.46 1xx5B1 SER 8 H 0.11 0.20 -0.33 -0.55 8.46 7.89 1xx5B1 SER 8 HA 0.18 0.06 0.45 -0.75 4.49 4.42 1xx5B1 SER 8 HB2 0.08 0.13 0.12 -0.04 3.95 4.24 1xx5B1 SER 8 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 1xx5B1 THR 9 H 0.21 0.16 0.27 -0.55 8.28 8.37 1xx5B1 THR 9 HA -0.09 0.06 0.38 -0.75 4.39 3.99 1xx5B1 THR 9 HB 0.14 -0.04 0.18 -0.04 4.32 4.55 1xx5B1 THR 9 HG23 0.10 -0.02 -0.20 -0.04 1.22 1.06 1xx5B1 ARG 10 H 0.04 -0.05 -0.76 -0.55 8.46 7.14 1xx5B1 ARG 10 HA 0.01 0.13 0.50 -0.75 4.34 4.23 1xx5B1 ARG 10 HB2 0.02 -0.02 -0.01 -0.04 1.90 1.85 1xx5B1 ARG 10 HB3 0.01 0.03 0.02 -0.04 1.80 1.83 1xx5B1 ARG 10 HG2 0.06 -0.09 0.01 -0.04 1.67 1.61 1xx5B1 ARG 10 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 1xx5B1 ARG 10 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 1xx5B1 ARG 10 HD3 0.09 -0.00 -0.08 -0.04 3.22 3.18 1xx5B1 ARG 11 H -0.03 0.36 -0.12 -0.55 8.46 8.11 1xx5B1 ARG 11 HA -0.06 0.10 0.57 -0.75 4.34 4.19 1xx5B1 ARG 11 HB2 -0.03 0.15 0.19 -0.04 1.90 2.17 1xx5B1 ARG 11 HB3 -0.05 -0.16 0.08 -0.04 1.80 1.63 1xx5B1 ARG 11 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 1xx5B1 ARG 11 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1xx5B1 ARG 11 HD2 -0.00 0.05 0.03 -0.04 3.22 3.27 1xx5B1 ARG 11 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.20 1xx5B1 LYS 12 H -0.11 0.00 0.21 -0.55 8.42 7.97 1xx5B1 LYS 12 HA -0.31 0.12 0.36 -0.75 4.32 3.73 1xx5B1 LYS 12 HB2 -0.12 0.03 0.03 -0.04 1.87 1.77 1xx5B1 LYS 12 HB3 -0.14 0.08 0.13 -0.04 1.79 1.82 1xx5B1 LYS 12 HG2 -0.07 -0.08 0.09 -0.04 1.46 1.35 1xx5B1 LYS 12 HG3 -0.06 0.06 0.05 -0.04 1.46 1.47 1xx5B1 LYS 12 HD2 -0.07 0.08 0.11 -0.04 1.69 1.77 1xx5B1 LYS 12 HD3 -0.09 0.00 0.32 -0.04 1.68 1.86 1xx5B1 LYS 12 HE2 -0.04 -0.07 0.10 -0.04 2.99 2.93 1xx5B1 LYS 12 HE3 -0.04 0.04 0.06 -0.04 2.99 3.01 1xx5B1 LYS 13 H -0.10 0.02 -0.51 -0.55 8.42 7.28 1xx5B1 LYS 13 HA -0.08 0.14 0.44 -0.75 4.32 4.07 1xx5B1 LYS 13 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 1xx5B1 LYS 13 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 1xx5B1 LYS 13 HG2 -0.02 -0.02 -0.24 -0.04 1.46 1.13 1xx5B1 LYS 13 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 1xx5B1 LYS 13 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1xx5B1 LYS 13 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 1xx5B1 LYS 13 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1xx5B1 LYS 13 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1xx5B1 LYS 14 H -0.11 0.25 -0.09 -0.55 8.42 7.91 1xx5B1 LYS 14 HA -0.04 0.01 0.45 -0.75 4.32 3.98 1xx5B1 LYS 14 HB2 -0.12 0.19 0.04 -0.04 1.87 1.93 1xx5B1 LYS 14 HB3 -0.10 -0.03 -0.09 -0.04 1.79 1.53 1xx5B1 LYS 14 HG2 0.03 -0.03 0.03 -0.04 1.46 1.46 1xx5B1 LYS 14 HG3 0.17 -0.03 -0.23 -0.04 1.46 1.33 1xx5B1 LYS 14 HD2 0.30 -0.11 0.05 -0.04 1.69 1.89 1xx5B1 LYS 14 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.62 1xx5B1 LYS 14 HE2 0.06 0.07 0.06 -0.04 2.99 3.14 1xx5B1 LYS 14 HE3 0.14 0.04 0.04 -0.04 2.99 3.18 1xx5B1 GLN 15 H -0.41 0.47 -0.20 -0.55 8.47 7.78 1xx5B1 GLN 15 HA -1.03 0.00 0.36 -0.75 4.36 2.93 1xx5B1 GLN 15 HB2 -0.65 0.09 0.07 -0.04 2.15 1.62 1xx5B1 GLN 15 HB3 -1.60 -0.04 0.06 -0.04 2.02 0.40 1xx5B1 GLN 15 HG2 -1.53 -0.01 0.06 -0.04 2.40 0.88 1xx5B1 GLN 15 HG3 -0.62 0.22 -0.17 -0.04 2.39 1.78 1xx5B1 GLN 15 HE21 -0.15 -0.11 0.01 -0.04 6.97 6.67 1xx5B1 GLN 15 HE22 -0.27 0.78 0.17 -0.04 7.69 8.34 1xx5B1 LYS 16 H -0.23 0.33 -0.55 -0.55 8.42 7.42 1xx5B1 LYS 16 HA -0.08 0.03 0.41 -0.75 4.32 3.93 1xx5B1 LYS 16 HB2 -0.10 0.10 0.17 -0.04 1.87 1.99 1xx5B1 LYS 16 HB3 -0.08 0.17 0.23 -0.04 1.79 2.07 1xx5B1 LYS 16 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.35 1xx5B1 LYS 16 HG3 -0.02 -0.03 -0.17 -0.04 1.46 1.20 1xx5B1 LYS 16 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1xx5B1 LYS 16 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1xx5B1 LYS 16 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xx5B1 LYS 16 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97 1xx5B1 GLU 17 H -0.08 0.50 -0.02 -0.55 8.60 8.46 1xx5B1 GLU 17 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1xx5B1 GLU 17 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1xx5B1 GLU 17 HB3 0.00 0.06 0.20 -0.04 1.99 2.21 1xx5B1 GLU 17 HG2 0.08 0.01 -0.25 -0.04 2.34 2.14 1xx5B1 GLU 17 HG3 0.05 0.03 0.01 -0.04 2.34 2.38 1xx5B1 ILE 18 H -0.09 0.74 -0.12 -0.55 8.25 8.23 1xx5B1 ILE 18 HA 0.13 -0.03 0.29 -0.75 4.18 3.82 1xx5B1 ILE 18 HB -0.05 0.10 0.09 -0.04 1.89 1.99 1xx5B1 ILE 18 HG12 -0.24 -0.06 -0.05 -0.04 1.49 1.09 1xx5B1 ILE 18 HG13 -0.33 0.07 0.02 -0.04 1.21 0.93 1xx5B1 ILE 18 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.73 1xx5B1 ILE 18 HD13 -1.25 -0.02 -0.12 -0.04 0.88 -0.55 1xx5B1 VAL 19 H 0.05 0.57 -0.10 -0.55 8.24 8.22 1xx5B1 VAL 19 HA 0.12 0.04 0.36 -0.75 4.13 3.89 1xx5B1 VAL 19 HB 0.07 0.06 0.11 -0.04 2.12 2.32 1xx5B1 VAL 19 HG13 0.10 -0.01 -0.21 -0.04 0.97 0.81 1xx5B1 VAL 19 HG23 0.27 -0.01 -0.06 -0.04 0.95 1.11 1xx5B1 ASP 20 H 0.05 0.64 -0.13 -0.55 8.40 8.42 1xx5B1 ASP 20 HA 0.06 0.06 0.46 -0.75 4.63 4.45 1xx5B1 ASP 20 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1xx5B1 ASP 20 HB3 0.03 -0.06 -0.02 -0.04 2.70 2.61 1xx5B1 LEU 21 H 0.09 0.56 -0.17 -0.55 8.37 8.30 1xx5B1 LEU 21 HA 0.01 0.01 0.44 -0.75 4.35 4.06 1xx5B1 LEU 21 HB2 0.03 -0.01 0.09 -0.04 1.64 1.70 1xx5B1 LEU 21 HB3 0.07 0.10 0.10 -0.04 1.64 1.87 1xx5B1 LEU 21 HG -0.20 0.03 -0.19 -0.04 1.64 1.24 1xx5B1 LEU 21 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.74 1xx5B1 LEU 21 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.64 1xx5B1 HIS 22 H 0.29 0.50 -0.15 -0.55 8.41 8.50 1xx5B1 HIS 22 HA 0.09 -0.01 0.36 -0.75 4.63 4.32 1xx5B1 HIS 22 HB2 0.11 0.07 0.13 -0.04 3.26 3.53 1xx5B1 HIS 22 HB3 0.13 0.09 -0.06 -0.04 3.20 3.31 1xx5B1 HIS 22 HD2 0.30 0.13 -0.02 -0.04 6.97 7.34 1xx5B1 HIS 22 HE1 0.31 -0.12 -0.10 -0.04 7.75 7.79 1xx5B1 ASN 23 H 0.15 0.49 -0.16 -0.55 8.53 8.46 1xx5B1 ASN 23 HA 0.09 0.10 0.47 -0.75 4.76 4.67 1xx5B1 ASN 23 HB2 0.07 0.04 0.16 -0.04 2.88 3.11 1xx5B1 ASN 23 HB3 0.05 0.00 0.03 -0.04 2.79 2.84 1xx5B1 ASN 23 HD21 0.08 0.22 0.07 -0.04 7.03 7.36 1xx5B1 ASN 23 HD22 0.07 -0.07 -0.03 -0.04 7.74 7.67 1xx5B1 SER 24 H 0.04 0.46 -0.23 -0.55 8.46 8.18 1xx5B1 SER 24 HA 0.02 0.04 0.42 -0.75 4.49 4.21 1xx5B1 SER 24 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1xx5B1 SER 24 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 1xx5B1 LEU 25 H -0.02 0.49 -0.14 -0.55 8.37 8.16 1xx5B1 LEU 25 HA -0.06 0.00 0.39 -0.75 4.35 3.93 1xx5B1 LEU 25 HB2 -0.02 0.17 0.07 -0.04 1.64 1.81 1xx5B1 LEU 25 HB3 -0.11 -0.05 -0.03 -0.04 1.64 1.41 1xx5B1 LEU 25 HG -0.16 0.21 0.07 -0.04 1.64 1.72 1xx5B1 LEU 25 HD13 -0.28 -0.04 -0.10 -0.04 0.93 0.47 1xx5B1 LEU 25 HD23 -0.53 -0.03 -0.05 -0.04 0.89 0.24 1xx5B1 ARG 26 H 0.05 0.49 -0.21 -0.55 8.46 8.23 1xx5B1 ARG 26 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1xx5B1 ARG 26 HB2 0.06 0.03 0.12 -0.04 1.90 2.07 1xx5B1 ARG 26 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 1xx5B1 ARG 26 HG2 0.08 -0.05 0.09 -0.04 1.67 1.74 1xx5B1 ARG 26 HG3 0.11 0.01 0.06 -0.04 1.67 1.80 1xx5B1 ARG 26 HD2 0.19 -0.01 -0.02 -0.04 3.22 3.34 1xx5B1 ARG 26 HD3 0.13 -0.17 -0.15 -0.04 3.22 2.99 1xx5B1 ARG 27 H 0.01 0.30 -0.50 -0.55 8.46 7.72 1xx5B1 ARG 27 HA -0.03 0.11 0.66 -0.75 4.34 4.33 1xx5B1 ARG 27 HB2 0.00 0.07 0.13 -0.04 1.90 2.07 1xx5B1 ARG 27 HB3 -0.01 -0.12 0.10 -0.04 1.80 1.73 1xx5B1 ARG 27 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1xx5B1 ARG 27 HG3 0.01 0.30 0.05 -0.04 1.67 1.99 1xx5B1 ARG 27 HD2 0.01 -0.14 0.04 -0.04 3.22 3.08 1xx5B1 ARG 27 HD3 0.00 0.36 0.19 -0.04 3.22 3.73 1xx5B1 ARG 28 H 0.00 0.30 -0.26 -0.55 8.46 7.96 1xx5B1 ARG 28 HA -0.01 0.18 0.93 -0.75 4.34 4.68 1xx5B1 ARG 28 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 1xx5B1 ARG 28 HB3 0.00 -0.10 0.18 -0.04 1.80 1.85 1xx5B1 ARG 28 HG2 -0.00 -0.03 -0.06 -0.04 1.67 1.53 1xx5B1 ARG 28 HG3 0.00 0.14 -0.06 -0.04 1.67 1.71 1xx5B1 ARG 28 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 1xx5B1 ARG 28 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1xx5B1 VAL 29 H -0.03 0.18 -0.39 -0.55 8.24 7.46 1xx5B1 VAL 29 HA 0.11 0.04 0.49 -0.75 4.13 4.02 1xx5B1 VAL 29 HB 0.13 0.01 -0.07 -0.04 2.12 2.15 1xx5B1 VAL 29 HG13 0.13 0.03 -0.01 -0.04 0.97 1.08 1xx5B1 VAL 29 HG23 -0.33 0.01 -0.02 -0.04 0.95 0.57 1xx5B1 SER 30 H 0.16 0.20 0.12 -0.55 8.46 8.39 1xx5B1 SER 30 HA 0.04 -0.04 0.57 -0.75 4.49 4.31 1xx5B1 SER 30 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 1xx5B1 SER 30 HB3 0.05 -0.05 -0.01 -0.04 3.93 3.88 1xx5B1 PRO 31 HA 0.00 0.04 0.35 -0.51 4.44 4.32 1xx5B1 PRO 31 HB2 -0.11 0.06 0.03 -0.04 2.28 2.21 1xx5B1 PRO 31 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.02 1xx5B1 PRO 31 HG2 -0.43 0.06 -0.09 -0.04 2.03 1.52 1xx5B1 PRO 31 HG3 -0.50 0.01 0.04 -0.04 2.03 1.54 1xx5B1 PRO 31 HD2 0.14 0.10 0.34 -0.04 3.68 4.21 1xx5B1 PRO 31 HD3 0.05 0.05 0.25 -0.04 3.65 3.97 1xx5B1 THR 32 H -0.03 0.01 0.12 -0.55 8.28 7.83 1xx5B1 THR 32 HA -0.10 0.27 0.48 -0.75 4.39 4.29 1xx5B1 THR 32 HB -0.05 -0.10 0.08 -0.04 4.32 4.22 1xx5B1 THR 32 HG23 -0.06 0.06 0.05 -0.04 1.22 1.22 1xx5B1 ALA 33 H -0.22 0.21 0.21 -0.55 8.40 8.06 1xx5B1 ALA 33 HA -0.11 0.30 0.89 -0.75 4.34 4.67 1xx5B1 ALA 33 HB3 -0.56 -0.01 0.08 -0.04 1.41 0.88 1xx5B1 SER 34 H -0.05 0.42 0.13 -0.55 8.46 8.41 1xx5B1 SER 34 HA -0.05 0.14 0.84 -0.75 4.49 4.67 1xx5B1 SER 34 HB2 -0.03 -0.22 -0.01 -0.04 3.95 3.65 1xx5B1 SER 34 HB3 -0.04 0.01 -0.49 -0.04 3.93 3.38 1xx5B1 ASN 35 H -0.04 0.13 0.05 -0.55 8.53 8.11 1xx5B1 ASN 35 HA -0.00 0.19 0.73 -0.75 4.76 4.92 1xx5B1 ASN 35 HB2 -0.01 0.06 0.11 -0.04 2.88 3.00 1xx5B1 ASN 35 HB3 -0.06 -0.01 -0.15 -0.04 2.79 2.53 1xx5B1 ASN 35 HD21 -1.01 -0.03 0.01 -0.04 7.03 5.96 1xx5B1 ASN 35 HD22 -0.36 0.09 0.01 -0.04 7.74 7.45 1xx5B1 MET 36 H -0.03 0.12 -0.17 -0.55 8.47 7.84 1xx5B1 MET 36 HA 0.07 0.10 0.63 -0.75 4.52 4.57 1xx5B1 MET 36 HB2 -0.14 -0.12 0.09 -0.04 2.15 1.94 1xx5B1 MET 36 HB3 -0.06 0.06 0.18 -0.04 2.03 2.18 1xx5B1 MET 36 HG2 -0.06 0.22 0.01 -0.04 2.63 2.77 1xx5B1 MET 36 HG3 0.01 0.14 -0.25 -0.04 2.56 2.43 1xx5B1 MET 36 HE3 -0.25 0.02 0.04 -0.04 2.10 1.87 1xx5B1 LEU 37 H 0.10 0.36 0.25 -0.55 8.37 8.53 1xx5B1 LEU 37 HA 0.04 -0.05 0.42 -0.75 4.35 4.00 1xx5B1 LEU 37 HB2 0.11 0.22 -0.04 -0.04 1.64 1.89 1xx5B1 LEU 37 HB3 0.09 0.08 -0.09 -0.04 1.64 1.67 1xx5B1 LEU 37 HG 0.09 -0.01 -0.02 -0.04 1.64 1.66 1xx5B1 LEU 37 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1xx5B1 LEU 37 HD23 -0.04 -0.05 -0.24 -0.04 0.89 0.52 1xx5B1 LYS 38 H 0.04 0.66 0.27 -0.55 8.42 8.83 1xx5B1 LYS 38 HA 0.07 0.04 0.56 -0.75 4.32 4.23 1xx5B1 LYS 38 HB2 0.03 -0.00 0.00 -0.04 1.87 1.86 1xx5B1 LYS 38 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 1xx5B1 LYS 38 HG2 0.06 0.17 -0.15 -0.04 1.46 1.51 1xx5B1 LYS 38 HG3 0.05 -0.06 0.08 -0.04 1.46 1.49 1xx5B1 LYS 38 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1xx5B1 LYS 38 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 1xx5B1 LYS 38 HE2 0.05 0.04 -0.00 -0.04 2.99 3.04 1xx5B1 LYS 38 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1xx5B1 MET 39 H 0.09 0.04 0.16 -0.55 8.47 8.22 1xx5B1 MET 39 HA 0.12 0.34 0.79 -0.75 4.52 5.02 1xx5B1 MET 39 HB2 0.10 -0.07 0.02 -0.04 2.15 2.16 1xx5B1 MET 39 HB3 0.04 -0.09 -0.15 -0.04 2.03 1.79 1xx5B1 MET 39 HG2 0.09 0.00 -0.30 -0.04 2.63 2.39 1xx5B1 MET 39 HG3 0.13 0.15 -0.11 -0.04 2.56 2.69 1xx5B1 MET 39 HE3 0.25 0.10 -0.06 -0.04 2.10 2.35 1xx5B1 GLU 40 H 0.05 0.53 0.35 -0.55 8.60 8.98 1xx5B1 GLU 40 HA 0.11 0.08 0.81 -0.75 4.29 4.54 1xx5B1 GLU 40 HB2 0.11 -0.08 0.14 -0.04 2.09 2.22 1xx5B1 GLU 40 HB3 0.10 0.07 -0.07 -0.04 1.99 2.06 1xx5B1 GLU 40 HG2 0.08 0.38 0.20 -0.04 2.34 2.95 1xx5B1 GLU 40 HG3 0.02 -0.06 -0.21 -0.04 2.34 2.05 1xx5B1 TRP 41 H 0.28 0.10 0.19 -0.55 7.97 7.99 1xx5B1 TRP 41 HA -0.05 0.22 0.68 -0.75 4.62 4.72 1xx5B1 TRP 41 HB2 -0.04 0.02 0.14 -0.04 3.23 3.31 1xx5B1 TRP 41 HB3 -0.01 -0.02 0.15 -0.04 3.23 3.31 1xx5B1 TRP 41 HD1 -0.02 -0.02 -0.11 -0.04 7.22 7.04 1xx5B1 TRP 41 HE1 -0.06 -0.00 -0.01 -0.04 10.20 10.08 1xx5B1 TRP 41 HE3 -0.13 0.07 0.03 -0.04 7.59 7.52 1xx5B1 TRP 41 HZ2 -0.11 0.11 0.12 -0.04 7.44 7.52 1xx5B1 TRP 41 HZ3 -0.30 0.00 -0.04 -0.04 7.13 6.75 1xx5B1 TRP 41 HH2 -0.29 0.06 0.13 -0.04 7.19 7.04 1xx5B1 TYR 42 H -0.84 0.58 0.28 -0.55 8.29 7.76 1xx5B1 TYR 42 HA -0.18 0.27 0.93 -0.75 4.56 4.82 1xx5B1 TYR 42 HB2 -0.28 0.13 -0.05 -0.04 3.06 2.82 1xx5B1 TYR 42 HB3 -0.43 -0.07 -0.01 -0.04 2.98 2.43 1xx5B1 TYR 42 HD2 -0.18 0.08 -0.04 -0.04 7.15 6.97 1xx5B1 TYR 42 HE2 -0.10 0.06 -0.09 -0.04 6.85 6.68 1xx5B1 PRO 43 HA -0.02 0.05 0.40 -0.51 4.44 4.37 1xx5B1 PRO 43 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 1xx5B1 PRO 43 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 1xx5B1 PRO 43 HG2 0.13 0.09 0.07 -0.04 2.03 2.29 1xx5B1 PRO 43 HG3 0.28 0.05 0.05 -0.04 2.03 2.37 1xx5B1 PRO 43 HD2 0.19 0.12 0.19 -0.04 3.68 4.13 1xx5B1 PRO 43 HD3 0.17 0.40 -0.02 -0.04 3.65 4.16 1xx5B1 GLU 44 H -0.53 0.18 -0.23 -0.55 8.60 7.47 1xx5B1 GLU 44 HA -0.26 0.08 0.42 -0.75 4.29 3.78 1xx5B1 GLU 44 HB2 -0.86 0.02 0.03 -0.04 2.09 1.24 1xx5B1 GLU 44 HB3 -0.58 0.05 -0.13 -0.04 1.99 1.29 1xx5B1 GLU 44 HG2 -0.16 0.00 0.03 -0.04 2.34 2.17 1xx5B1 GLU 44 HG3 -0.12 0.03 -0.00 -0.04 2.34 2.20 1xx5B1 ALA 45 H -0.99 0.27 -0.23 -0.55 8.40 6.90 1xx5B1 ALA 45 HA -0.33 0.09 0.43 -0.75 4.34 3.78 1xx5B1 ALA 45 HB3 -0.33 0.04 -0.02 -0.04 1.41 1.06 1xx5B1 ALA 46 H -0.50 0.51 -0.08 -0.55 8.40 7.78 1xx5B1 ALA 46 HA -0.24 0.01 0.15 -0.75 4.34 3.51 1xx5B1 ALA 46 HB3 -0.15 0.04 0.10 -0.04 1.41 1.36 1xx5B1 SER 47 H -0.15 0.52 -0.20 -0.55 8.46 8.09 1xx5B1 SER 47 HA -0.00 0.02 0.47 -0.75 4.49 4.22 1xx5B1 SER 47 HB2 -0.09 0.10 0.10 -0.04 3.95 4.02 1xx5B1 SER 47 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.85 1xx5B1 ASN 48 H -0.13 0.45 -0.23 -0.55 8.53 8.08 1xx5B1 ASN 48 HA -0.00 0.05 0.50 -0.75 4.76 4.56 1xx5B1 ASN 48 HB2 -0.11 0.08 0.13 -0.04 2.88 2.93 1xx5B1 ASN 48 HB3 -0.11 0.05 0.06 -0.04 2.79 2.75 1xx5B1 ASN 48 HD21 -0.08 0.54 0.19 -0.04 7.03 7.63 1xx5B1 ASN 48 HD22 -0.09 -0.06 -0.06 -0.04 7.74 7.49 1xx5B1 ALA 49 H -0.06 0.52 -0.29 -0.55 8.40 8.02 1xx5B1 ALA 49 HA 0.08 0.05 0.40 -0.75 4.34 4.12 1xx5B1 ALA 49 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.33 1xx5B1 GLU 50 H 0.03 0.50 -0.25 -0.55 8.60 8.34 1xx5B1 GLU 50 HA 0.07 -0.03 0.37 -0.75 4.29 3.95 1xx5B1 GLU 50 HB2 0.07 0.12 0.12 -0.04 2.09 2.36 1xx5B1 GLU 50 HB3 0.05 0.11 0.13 -0.04 1.99 2.23 1xx5B1 GLU 50 HG2 0.05 0.00 -0.14 -0.04 2.34 2.21 1xx5B1 GLU 50 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 1xx5B1 ARG 51 H 0.06 0.51 -0.26 -0.55 8.46 8.22 1xx5B1 ARG 51 HA 0.06 0.01 0.38 -0.75 4.34 4.03 1xx5B1 ARG 51 HB2 0.05 0.03 0.11 -0.04 1.90 2.06 1xx5B1 ARG 51 HB3 0.10 0.12 0.11 -0.04 1.80 2.10 1xx5B1 ARG 51 HG2 0.13 0.00 -0.18 -0.04 1.67 1.58 1xx5B1 ARG 51 HG3 0.06 -0.04 0.02 -0.04 1.67 1.67 1xx5B1 ARG 51 HD2 0.08 0.05 -0.01 -0.04 3.22 3.29 1xx5B1 ARG 51 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 1xx5B1 TRP 52 H 0.25 0.36 -0.41 -0.55 7.97 7.63 1xx5B1 TRP 52 HA 0.04 0.06 0.43 -0.75 4.62 4.40 1xx5B1 TRP 52 HB2 0.00 0.09 0.07 -0.04 3.23 3.35 1xx5B1 TRP 52 HB3 -0.03 0.06 0.07 -0.04 3.23 3.29 1xx5B1 TRP 52 HD1 -0.04 0.00 -0.16 -0.04 7.22 6.99 1xx5B1 TRP 52 HE1 0.24 0.53 -0.03 -0.04 10.20 10.89 1xx5B1 TRP 52 HE3 0.03 0.05 -0.04 -0.04 7.59 7.59 1xx5B1 TRP 52 HZ2 0.09 0.10 -0.45 -0.04 7.44 7.13 1xx5B1 TRP 52 HZ3 0.03 0.00 -0.02 -0.04 7.13 7.10 1xx5B1 TRP 52 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 1xx5B1 ALA 53 H 0.07 0.64 -0.16 -0.55 8.40 8.41 1xx5B1 ALA 53 HA -0.32 -0.02 0.36 -0.75 4.34 3.60 1xx5B1 ALA 53 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.30 1xx5B1 ASN 54 H 0.00 0.54 -0.31 -0.55 8.53 8.22 1xx5B1 ASN 54 HA 0.00 0.03 0.41 -0.75 4.76 4.44 1xx5B1 ASN 54 HB2 0.00 0.14 0.07 -0.04 2.88 3.05 1xx5B1 ASN 54 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.82 1xx5B1 ASN 54 HD21 0.04 -0.12 -0.02 -0.04 7.03 6.90 1xx5B1 ASN 54 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1xx5B1 THR 55 H -0.19 0.38 -0.69 -0.55 8.28 7.23 1xx5B1 THR 55 HA -0.15 0.11 0.58 -0.75 4.39 4.18 1xx5B1 THR 55 HB -0.38 -0.04 0.04 -0.04 4.32 3.90 1xx5B1 THR 55 HG23 -0.33 0.03 0.03 -0.04 1.22 0.91 1xx5B1 CYS 56 H -0.04 0.41 -0.15 -0.55 8.50 8.18 1xx5B1 CYS 56 HA -0.13 0.02 0.26 -0.75 4.58 3.97 1xx5B1 CYS 56 HB2 -0.13 0.23 -0.13 -0.04 2.97 2.90 1xx5B1 CYS 56 HB3 -0.16 -0.07 0.14 -0.04 2.97 2.84 1xx5B1 SER 57 H -0.39 0.09 -0.30 -0.55 8.46 7.32 1xx5B1 SER 57 HA -0.23 0.14 0.31 -0.75 4.49 3.96 1xx5B1 SER 57 HB2 -0.12 0.01 -0.04 -0.04 3.95 3.76 1xx5B1 SER 57 HB3 -0.49 0.04 -0.03 -0.04 3.93 3.41 1xx5B1 LEU 58 H -1.30 0.05 -0.26 -0.55 8.37 6.31 1xx5B1 LEU 58 HA -1.34 -0.02 0.17 -0.75 4.35 2.41 1xx5B1 LEU 58 HB2 -0.33 0.24 0.04 -0.04 1.64 1.55 1xx5B1 LEU 58 HB3 -0.49 -0.08 0.13 -0.04 1.64 1.16 1xx5B1 LEU 58 HG -0.33 0.26 -0.40 -0.04 1.64 1.12 1xx5B1 LEU 58 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.78 1xx5B1 LEU 58 HD23 -0.68 -0.02 -0.09 -0.04 0.89 0.06 1xx5B1 ASN 59 H 0.05 0.05 -0.39 -0.55 8.53 7.70 1xx5B1 ASN 59 HA 0.06 0.16 0.75 -0.75 4.76 4.98 1xx5B1 ASN 59 HB2 0.19 -0.03 -0.20 -0.04 2.88 2.80 1xx5B1 ASN 59 HB3 0.21 0.04 -0.00 -0.04 2.79 2.99 1xx5B1 ASN 59 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1xx5B1 ASN 59 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 1xx5B1 HIS 60 H 0.23 0.11 0.06 -0.55 8.41 8.27 1xx5B1 HIS 60 HA 0.18 0.06 0.43 -0.75 4.63 4.55 1xx5B1 HIS 60 HB2 0.03 -0.05 0.07 -0.04 3.26 3.28 1xx5B1 HIS 60 HB3 -0.06 0.13 -0.12 -0.04 3.20 3.11 1xx5B1 HIS 60 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.94 1xx5B1 HIS 60 HE1 -0.03 0.20 -0.17 -0.04 7.75 7.71 1xx5B1 SER 61 H -0.35 0.10 0.07 -0.55 8.46 7.73 1xx5B1 SER 61 HA -1.08 0.14 0.56 -0.75 4.49 3.35 1xx5B1 SER 61 HB2 -1.54 0.03 -0.00 -0.04 3.95 2.40 1xx5B1 SER 61 HB3 -3.47 -0.01 0.01 -0.04 3.93 0.42 1xx5B1 PRO 62 HA -0.13 0.06 0.36 -0.51 4.44 4.23 1xx5B1 PRO 62 HB2 -0.11 -0.08 -0.06 -0.04 2.28 1.98 1xx5B1 PRO 62 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 1xx5B1 PRO 62 HG2 -0.03 0.05 0.03 -0.04 2.03 2.05 1xx5B1 PRO 62 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 1xx5B1 PRO 62 HD2 -0.38 0.08 0.12 -0.04 3.68 3.46 1xx5B1 PRO 62 HD3 -0.29 0.20 0.20 -0.04 3.65 3.72 1xx5B1 ASP 63 H -0.13 0.13 0.14 -0.55 8.40 8.00 1xx5B1 ASP 63 HA -0.16 0.20 0.35 -0.75 4.63 4.26 1xx5B1 ASP 63 HB2 -0.11 -0.05 0.10 -0.04 2.71 2.61 1xx5B1 ASP 63 HB3 -0.12 0.04 -0.01 -0.04 2.70 2.57 1xx5B1 ASN 64 H -0.10 0.07 -0.22 -0.55 8.53 7.74 1xx5B1 ASN 64 HA -0.08 0.13 0.41 -0.75 4.76 4.47 1xx5B1 ASN 64 HB2 -0.05 0.04 0.12 -0.04 2.88 2.95 1xx5B1 ASN 64 HB3 -0.06 -0.01 0.05 -0.04 2.79 2.73 1xx5B1 ASN 64 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1xx5B1 ASN 64 HD22 -0.05 -0.00 -0.00 -0.04 7.74 7.65 1xx5B1 LEU 65 H -0.15 0.44 -0.70 -0.55 8.37 7.41 1xx5B1 LEU 65 HA -0.07 0.17 0.80 -0.75 4.35 4.49 1xx5B1 LEU 65 HB2 -0.28 0.16 -0.04 -0.04 1.64 1.43 1xx5B1 LEU 65 HB3 -0.13 -0.00 0.07 -0.04 1.64 1.54 1xx5B1 LEU 65 HG -0.08 -0.11 -0.18 -0.04 1.64 1.23 1xx5B1 LEU 65 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1xx5B1 LEU 65 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1xx5B1 ARG 66 H -0.13 0.39 -0.27 -0.55 8.46 7.89 1xx5B1 ARG 66 HA -0.11 0.16 0.68 -0.75 4.34 4.31 1xx5B1 ARG 66 HB2 -0.13 -0.04 0.16 -0.04 1.90 1.86 1xx5B1 ARG 66 HB3 -0.16 0.02 -0.08 -0.04 1.80 1.54 1xx5B1 ARG 66 HG2 -0.21 -0.02 -0.14 -0.04 1.67 1.26 1xx5B1 ARG 66 HG3 -0.16 0.10 0.06 -0.04 1.67 1.63 1xx5B1 ARG 66 HD2 -0.15 0.08 -0.23 -0.04 3.22 2.88 1xx5B1 ARG 66 HD3 -0.24 -0.06 -0.17 -0.04 3.22 2.71 1xx5B1 VAL 67 H -0.07 0.22 -0.27 -0.55 8.24 7.56 1xx5B1 VAL 67 HA -0.07 0.24 0.71 -0.75 4.13 4.25 1xx5B1 VAL 67 HB -0.05 0.02 0.08 -0.04 2.12 2.13 1xx5B1 VAL 67 HG13 -0.04 -0.04 -0.34 -0.04 0.97 0.51 1xx5B1 VAL 67 HG23 -0.07 0.01 -0.10 -0.04 0.95 0.76 1xx5B1 LEU 68 H -0.04 0.55 0.06 -0.55 8.37 8.40 1xx5B1 LEU 68 HA -0.03 0.09 0.78 -0.75 4.35 4.45 1xx5B1 LEU 68 HB2 0.05 0.04 -0.03 -0.04 1.64 1.66 1xx5B1 LEU 68 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.41 1xx5B1 LEU 68 HG -0.07 0.10 -0.31 -0.04 1.64 1.31 1xx5B1 LEU 68 HD13 -0.17 -0.01 -0.23 -0.04 0.93 0.47 1xx5B1 LEU 68 HD23 -0.09 0.03 -0.31 -0.04 0.89 0.48 1xx5B1 GLU 69 H 0.00 0.17 0.12 -0.55 8.60 8.35 1xx5B1 GLU 69 HA 0.02 0.03 0.32 -0.75 4.29 3.91 1xx5B1 GLU 69 HB2 0.09 0.13 -0.16 -0.04 2.09 2.11 1xx5B1 GLU 69 HB3 0.06 0.05 0.19 -0.04 1.99 2.24 1xx5B1 GLU 69 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1xx5B1 GLU 69 HG3 0.07 -0.09 -0.09 -0.04 2.34 2.19 1xx5B1 GLY 70 H -0.00 0.09 -0.39 -0.55 8.43 7.59 1xx5B1 GLY 70 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.65 1xx5B1 GLY 70 HA3 0.01 0.10 0.37 -0.51 4.01 3.99 1xx5B1 ILE 71 H -0.00 0.64 -0.67 -0.55 8.25 7.66 1xx5B1 ILE 71 HA -0.06 0.16 0.95 -0.75 4.18 4.47 1xx5B1 ILE 71 HB -0.03 0.03 0.01 -0.04 1.89 1.87 1xx5B1 ILE 71 HG12 0.04 0.20 -0.14 -0.04 1.49 1.54 1xx5B1 ILE 71 HG13 0.06 -0.02 -0.06 -0.04 1.21 1.15 1xx5B1 ILE 71 HG23 -0.19 0.02 -0.11 -0.04 0.93 0.61 1xx5B1 ILE 71 HD13 0.04 0.03 -0.15 -0.04 0.88 0.75 1xx5B1 GLN 72 H -0.11 0.16 0.15 -0.55 8.47 8.12 1xx5B1 GLN 72 HA -0.09 0.08 0.63 -0.75 4.36 4.22 1xx5B1 GLN 72 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.10 1xx5B1 GLN 72 HB3 -0.12 -0.04 0.18 -0.04 2.02 2.01 1xx5B1 GLN 72 HG2 -0.12 -0.06 -0.02 -0.04 2.40 2.15 1xx5B1 GLN 72 HG3 -0.14 0.08 -0.20 -0.04 2.39 2.10 1xx5B1 GLN 72 HE21 -0.12 0.28 0.02 -0.04 6.97 7.11 1xx5B1 GLN 72 HE22 -0.12 0.27 0.14 -0.04 7.69 7.94 1xx5B1 CYS 73 H -0.10 0.63 0.46 -0.55 8.50 8.93 1xx5B1 CYS 73 HA -0.11 0.06 1.09 -0.75 4.58 4.86 1xx5B1 CYS 73 HB2 -0.09 0.06 0.13 -0.04 2.97 3.03 1xx5B1 CYS 73 HB3 -0.07 0.10 -0.01 -0.04 2.97 2.94 1xx5B1 GLY 74 H -0.07 0.75 0.33 -0.55 8.43 8.90 1xx5B1 GLY 74 HA2 -0.15 0.17 0.77 -0.51 4.01 4.29 1xx5B1 GLY 74 HA3 -0.13 -0.07 0.44 -0.51 4.01 3.74 1xx5B1 GLU 75 H -0.08 0.23 0.21 -0.55 8.60 8.42 1xx5B1 GLU 75 HA 0.07 0.26 0.83 -0.75 4.29 4.68 1xx5B1 GLU 75 HB2 -0.06 0.15 -0.24 -0.04 2.09 1.90 1xx5B1 GLU 75 HB3 0.02 -0.06 -0.06 -0.04 1.99 1.85 1xx5B1 GLU 75 HG2 0.13 -0.05 -0.31 -0.04 2.34 2.07 1xx5B1 GLU 75 HG3 0.02 0.08 -0.01 -0.04 2.34 2.38 1xx5B1 SER 76 H 0.04 0.69 0.38 -0.55 8.46 9.03 1xx5B1 SER 76 HA 0.02 0.11 0.83 -0.75 4.49 4.70 1xx5B1 SER 76 HB2 -0.67 -0.03 0.05 -0.04 3.95 3.26 1xx5B1 SER 76 HB3 -1.73 0.04 -0.01 -0.04 3.93 2.19 1xx5B1 ILE 77 H 0.21 0.20 0.17 -0.55 8.25 8.28 1xx5B1 ILE 77 HA 0.48 0.35 1.08 -0.75 4.18 5.34 1xx5B1 ILE 77 HB 0.38 0.05 0.04 -0.04 1.89 2.32 1xx5B1 ILE 77 HG12 -0.18 -0.08 -0.06 -0.04 1.49 1.13 1xx5B1 ILE 77 HG13 0.17 0.01 -0.41 -0.04 1.21 0.93 1xx5B1 ILE 77 HG23 0.09 0.00 -0.26 -0.04 0.93 0.72 1xx5B1 ILE 77 HD13 0.01 0.01 -0.39 -0.04 0.88 0.47 1xx5B1 TYR 78 H 0.52 0.58 0.33 -0.55 8.29 9.17 1xx5B1 TYR 78 HA 0.23 0.11 0.60 -0.75 4.56 4.75 1xx5B1 TYR 78 HB2 0.12 0.06 -0.28 -0.04 3.06 2.92 1xx5B1 TYR 78 HB3 -0.06 -0.09 -0.07 -0.04 2.98 2.72 1xx5B1 TYR 78 HD2 -0.04 0.01 -0.14 -0.04 7.15 6.93 1xx5B1 TYR 78 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.68 1xx5B1 MET 79 H -0.65 0.25 0.18 -0.55 8.47 7.71 1xx5B1 MET 79 HA 0.33 0.39 1.10 -0.75 4.52 5.57 1xx5B1 MET 79 HB2 -0.49 -0.02 0.06 -0.04 2.15 1.66 1xx5B1 MET 79 HB3 -0.10 0.04 0.03 -0.04 2.03 1.95 1xx5B1 MET 79 HG2 -0.18 0.02 -0.06 -0.04 2.63 2.37 1xx5B1 MET 79 HG3 0.36 0.08 -0.66 -0.04 2.56 2.29 1xx5B1 MET 79 HE3 -0.01 -0.03 -0.24 -0.04 2.10 1.78 1xx5B1 SER 80 H 0.42 0.57 0.28 -0.55 8.46 9.19 1xx5B1 SER 80 HA 0.47 0.14 0.69 -0.75 4.49 5.04 1xx5B1 SER 80 HB2 0.25 -0.09 0.15 -0.04 3.95 4.21 1xx5B1 SER 80 HB3 0.38 0.06 -0.12 -0.04 3.93 4.21 1xx5B1 SER 81 H 0.18 0.17 0.20 -0.55 8.46 8.46 1xx5B1 SER 81 HA 0.08 0.02 0.73 -0.75 4.49 4.56 1xx5B1 SER 81 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1xx5B1 SER 81 HB3 -0.04 0.03 0.18 -0.04 3.93 4.06 1xx5B1 ASN 82 H 0.20 0.09 -0.13 -0.55 8.53 8.15 1xx5B1 ASN 82 HA 0.25 0.18 0.86 -0.75 4.76 5.30 1xx5B1 ASN 82 HB2 0.05 -0.01 -0.01 -0.04 2.88 2.86 1xx5B1 ASN 82 HB3 0.02 0.04 0.04 -0.04 2.79 2.84 1xx5B1 ASN 82 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1xx5B1 ASN 82 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 1xx5B1 ALA 83 H -0.34 0.12 0.07 -0.55 8.40 7.71 1xx5B1 ALA 83 HA -0.70 0.03 0.35 -0.75 4.34 3.26 1xx5B1 ALA 83 HB3 -0.62 0.01 0.03 -0.04 1.41 0.80 1xx5B1 ARG 84 H -0.04 0.21 0.17 -0.55 8.46 8.25 1xx5B1 ARG 84 HA -0.14 0.16 0.76 -0.75 4.34 4.36 1xx5B1 ARG 84 HB2 -0.47 -0.01 -0.06 -0.04 1.90 1.32 1xx5B1 ARG 84 HB3 -0.29 -0.07 0.05 -0.04 1.80 1.45 1xx5B1 ARG 84 HG2 -0.05 0.19 -0.45 -0.04 1.67 1.32 1xx5B1 ARG 84 HG3 -0.11 -0.01 -0.11 -0.04 1.67 1.40 1xx5B1 ARG 84 HD2 -0.12 -0.08 -0.00 -0.04 3.22 2.98 1xx5B1 ARG 84 HD3 -0.04 0.06 -0.11 -0.04 3.22 3.09 1xx5B1 THR 85 H -0.15 0.12 0.12 -0.55 8.28 7.83 1xx5B1 THR 85 HA -0.10 0.20 0.58 -0.75 4.39 4.32 1xx5B1 THR 85 HB 0.02 0.01 0.12 -0.04 4.32 4.43 1xx5B1 THR 85 HG23 -0.03 0.05 0.00 -0.04 1.22 1.20 1xx5B1 TRP 86 H 0.18 0.22 0.13 -0.55 7.97 7.95 1xx5B1 TRP 86 HA -0.14 0.12 0.35 -0.75 4.62 4.19 1xx5B1 TRP 86 HB2 0.02 -0.01 0.07 -0.04 3.23 3.27 1xx5B1 TRP 86 HB3 0.04 0.07 -0.06 -0.04 3.23 3.24 1xx5B1 TRP 86 HD1 0.06 -0.04 0.06 -0.04 7.22 7.26 1xx5B1 TRP 86 HE1 0.13 0.45 0.05 -0.04 10.20 10.79 1xx5B1 TRP 86 HE3 0.03 -0.03 -0.06 -0.04 7.59 7.49 1xx5B1 TRP 86 HZ2 0.19 -0.10 -0.35 -0.04 7.44 7.14 1xx5B1 TRP 86 HZ3 0.31 0.03 -0.20 -0.04 7.13 7.23 1xx5B1 TRP 86 HH2 0.29 0.08 -0.12 -0.04 7.19 7.40 1xx5B1 THR 87 H 0.10 0.04 -0.25 -0.55 8.28 7.62 1xx5B1 THR 87 HA 0.03 0.17 0.36 -0.75 4.39 4.19 1xx5B1 THR 87 HB 0.06 -0.09 0.03 -0.04 4.32 4.28 1xx5B1 THR 87 HG23 0.18 0.04 -0.17 -0.04 1.22 1.22 1xx5B1 GLU 88 H -0.06 0.02 -0.27 -0.55 8.60 7.74 1xx5B1 GLU 88 HA -0.02 0.11 0.34 -0.75 4.29 3.97 1xx5B1 GLU 88 HB2 -0.23 0.08 0.10 -0.04 2.09 2.00 1xx5B1 GLU 88 HB3 -0.17 0.07 -0.02 -0.04 1.99 1.83 1xx5B1 GLU 88 HG2 -0.05 0.09 0.01 -0.04 2.34 2.35 1xx5B1 GLU 88 HG3 -0.06 -0.12 0.05 -0.04 2.34 2.17 1xx5B1 ILE 89 H -0.40 0.41 -0.20 -0.55 8.25 7.51 1xx5B1 ILE 89 HA -0.91 0.06 0.31 -0.75 4.18 2.88 1xx5B1 ILE 89 HB -0.62 0.04 0.02 -0.04 1.89 1.28 1xx5B1 ILE 89 HG12 -0.85 0.10 -0.10 -0.04 1.49 0.60 1xx5B1 ILE 89 HG13 -1.74 -0.01 -0.18 -0.04 1.21 -0.76 1xx5B1 ILE 89 HG23 -1.47 0.00 -0.25 -0.04 0.93 -0.84 1xx5B1 ILE 89 HD13 -1.09 -0.00 -0.13 -0.04 0.88 -0.38 1xx5B1 ILE 90 H -0.20 0.56 -0.23 -0.55 8.25 7.83 1xx5B1 ILE 90 HA 0.01 0.03 0.34 -0.75 4.18 3.81 1xx5B1 ILE 90 HB -0.09 0.07 0.08 -0.04 1.89 1.91 1xx5B1 ILE 90 HG12 0.44 -0.04 -0.06 -0.04 1.49 1.79 1xx5B1 ILE 90 HG13 0.21 0.11 0.07 -0.04 1.21 1.56 1xx5B1 ILE 90 HG23 -0.11 0.00 -0.13 -0.04 0.93 0.65 1xx5B1 ILE 90 HD13 0.30 -0.02 -0.08 -0.04 0.88 1.04 1xx5B1 HIS 91 H -0.07 0.48 -0.25 -0.55 8.41 8.02 1xx5B1 HIS 91 HA 0.11 0.07 0.49 -0.75 4.63 4.54 1xx5B1 HIS 91 HB2 -0.04 0.08 0.12 -0.04 3.26 3.39 1xx5B1 HIS 91 HB3 0.04 -0.03 -0.04 -0.04 3.20 3.13 1xx5B1 HIS 91 HD2 -0.02 -0.06 -0.15 -0.04 6.97 6.69 1xx5B1 HIS 91 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.65 1xx5B1 LEU 92 H -0.13 0.45 -0.25 -0.55 8.37 7.89 1xx5B1 LEU 92 HA 0.03 0.02 0.42 -0.75 4.35 4.06 1xx5B1 LEU 92 HB2 -0.56 0.18 0.18 -0.04 1.64 1.39 1xx5B1 LEU 92 HB3 -0.18 -0.05 0.01 -0.04 1.64 1.38 1xx5B1 LEU 92 HG -0.20 0.22 0.04 -0.04 1.64 1.67 1xx5B1 LEU 92 HD13 -0.40 -0.04 -0.07 -0.04 0.93 0.37 1xx5B1 LEU 92 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1xx5B1 TRP 93 H 0.03 0.34 -0.36 -0.55 7.97 7.44 1xx5B1 TRP 93 HA 0.06 0.01 0.40 -0.75 4.62 4.33 1xx5B1 TRP 93 HB2 0.13 0.14 0.09 -0.04 3.23 3.55 1xx5B1 TRP 93 HB3 0.22 0.00 -0.15 -0.04 3.23 3.26 1xx5B1 TRP 93 HD1 -0.27 -0.02 -0.07 -0.04 7.22 6.82 1xx5B1 TRP 93 HE1 0.11 0.27 -0.05 -0.04 10.20 10.48 1xx5B1 TRP 93 HE3 0.27 0.06 -0.10 -0.04 7.59 7.78 1xx5B1 TRP 93 HZ2 0.29 -0.07 -0.68 -0.04 7.44 6.93 1xx5B1 TRP 93 HZ3 0.44 -0.02 -0.16 -0.04 7.13 7.34 1xx5B1 TRP 93 HH2 0.42 -0.04 -0.29 -0.04 7.19 7.24 1xx5B1 HIS 94 H 0.41 0.48 -0.14 -0.55 8.41 8.61 1xx5B1 HIS 94 HA 0.43 0.02 0.42 -0.75 4.63 4.74 1xx5B1 HIS 94 HB2 0.20 0.06 0.09 -0.04 3.26 3.57 1xx5B1 HIS 94 HB3 0.25 0.01 0.15 -0.04 3.20 3.57 1xx5B1 HIS 94 HD2 0.26 0.03 -0.04 -0.04 6.97 7.18 1xx5B1 HIS 94 HE1 -0.20 0.02 -0.05 -0.04 7.75 7.48 1xx5B1 ASP 95 H 0.29 0.65 -0.20 -0.55 8.40 8.60 1xx5B1 ASP 95 HA 0.14 0.01 0.34 -0.75 4.63 4.37 1xx5B1 ASP 95 HB2 0.10 0.16 0.07 -0.04 2.71 3.00 1xx5B1 ASP 95 HB3 -0.00 -0.07 0.05 -0.04 2.70 2.64 1xx5B1 GLU 96 H 0.14 0.28 -0.77 -0.55 8.60 7.70 1xx5B1 GLU 96 HA -0.01 0.06 0.43 -0.75 4.29 4.02 1xx5B1 GLU 96 HB2 0.19 -0.05 0.07 -0.04 2.09 2.25 1xx5B1 GLU 96 HB3 0.12 0.12 0.26 -0.04 1.99 2.45 1xx5B1 GLU 96 HG2 0.16 -0.00 0.03 -0.04 2.34 2.49 1xx5B1 GLU 96 HG3 0.23 0.20 0.00 -0.04 2.34 2.74 1xx5B1 TYR 97 H -0.22 0.55 -0.33 -0.55 8.29 7.74 1xx5B1 TYR 97 HA -0.79 0.01 0.39 -0.75 4.56 3.41 1xx5B1 TYR 97 HB2 -0.78 0.01 0.10 -0.04 3.06 2.35 1xx5B1 TYR 97 HB3 -1.34 0.08 0.13 -0.04 2.98 1.81 1xx5B1 TYR 97 HD2 -0.24 0.14 -0.18 -0.04 7.15 6.82 1xx5B1 TYR 97 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 1xx5B1 LYS 98 H -0.72 0.43 -0.31 -0.55 8.42 7.26 1xx5B1 LYS 98 HA -0.31 0.05 0.42 -0.75 4.32 3.73 1xx5B1 LYS 98 HB2 -0.27 0.05 0.08 -0.04 1.87 1.69 1xx5B1 LYS 98 HB3 -0.20 -0.05 0.11 -0.04 1.79 1.61 1xx5B1 LYS 98 HG2 -0.53 -0.04 0.06 -0.04 1.46 0.91 1xx5B1 LYS 98 HG3 -1.17 0.05 0.12 -0.04 1.46 0.41 1xx5B1 LYS 98 HD2 -0.19 0.05 0.07 -0.04 1.69 1.57 1xx5B1 LYS 98 HD3 -0.14 -0.05 0.04 -0.04 1.68 1.49 1xx5B1 LYS 98 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1xx5B1 LYS 98 HE3 -0.14 -0.00 0.05 -0.04 2.99 2.86 1xx5B1 ASN 99 H -0.07 0.43 -0.48 -0.55 8.53 7.86 1xx5B1 ASN 99 HA 0.01 0.33 0.94 -0.75 4.76 5.29 1xx5B1 ASN 99 HB2 0.04 0.01 0.07 -0.04 2.88 2.96 1xx5B1 ASN 99 HB3 0.04 -0.07 0.10 -0.04 2.79 2.82 1xx5B1 ASN 99 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1xx5B1 ASN 99 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.71 1xx5B1 PHE 100 H 0.11 0.53 -0.19 -0.55 8.34 8.24 1xx5B1 PHE 100 HA 0.03 0.16 0.79 -0.75 4.62 4.85 1xx5B1 PHE 100 HB2 0.06 -0.01 -0.19 -0.04 3.15 2.96 1xx5B1 PHE 100 HB3 -0.04 0.07 0.09 -0.04 3.06 3.14 1xx5B1 PHE 100 HD2 0.16 -0.00 -0.22 -0.04 7.28 7.18 1xx5B1 PHE 100 HE2 0.15 -0.06 -0.12 -0.04 7.38 7.31 1xx5B1 PHE 100 HZ -0.01 0.23 0.03 -0.04 7.32 7.52 1xx5B1 VAL 101 H -0.64 0.50 0.15 -0.55 8.24 7.71 1xx5B1 VAL 101 HA -0.11 0.22 0.98 -0.75 4.13 4.46 1xx5B1 VAL 101 HB -0.19 -0.06 0.10 -0.04 2.12 1.93 1xx5B1 VAL 101 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.81 1xx5B1 VAL 101 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.70 1xx5B1 TYR 102 H 0.06 0.23 0.15 -0.55 8.29 8.18 1xx5B1 TYR 102 HA -0.17 0.13 0.48 -0.75 4.56 4.25 1xx5B1 TYR 102 HB2 0.10 0.12 0.20 -0.04 3.06 3.44 1xx5B1 TYR 102 HB3 -0.00 -0.04 0.19 -0.04 2.98 3.08 1xx5B1 TYR 102 HD2 -0.15 0.00 -0.13 -0.04 7.15 6.83 1xx5B1 TYR 102 HE2 -0.49 -0.04 -0.06 -0.04 6.85 6.22 1xx5B1 GLY 103 H -0.65 0.59 0.20 -0.55 8.43 8.03 1xx5B1 GLY 103 HA2 -0.36 -0.06 0.23 -0.51 4.01 3.31 1xx5B1 GLY 103 HA3 -0.18 0.10 0.52 -0.51 4.01 3.95 1xx5B1 VAL 104 H -0.29 0.53 -0.29 -0.55 8.24 7.63 1xx5B1 VAL 104 HA -0.10 0.14 0.95 -0.75 4.13 4.36 1xx5B1 VAL 104 HB -0.17 0.07 0.06 -0.04 2.12 2.04 1xx5B1 VAL 104 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1xx5B1 VAL 104 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.68 1xx5B1 GLY 105 H -0.46 0.57 0.28 -0.55 8.43 8.28 1xx5B1 GLY 105 HA2 -0.06 -0.02 0.24 -0.51 4.01 3.66 1xx5B1 GLY 105 HA3 -0.02 0.15 0.95 -0.51 4.01 4.57 1xx5B1 ALA 106 H 0.10 -0.00 0.13 -0.55 8.40 8.08 1xx5B1 ALA 106 HA 0.16 0.29 0.51 -0.75 4.34 4.54 1xx5B1 ALA 106 HB3 0.08 -0.04 0.11 -0.04 1.41 1.52 1xx5B1 ASN 107 H 0.05 0.65 0.10 -0.55 8.53 8.79 1xx5B1 ASN 107 HA 0.00 -0.11 0.38 -0.75 4.76 4.29 1xx5B1 ASN 107 HB2 -0.04 0.09 -0.28 -0.04 2.88 2.61 1xx5B1 ASN 107 HB3 -0.01 0.00 -0.14 -0.04 2.79 2.59 1xx5B1 ASN 107 HD21 -0.00 -0.05 -0.10 -0.04 7.03 6.84 1xx5B1 ASN 107 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.62 1xx5B1 PRO 108 HA 0.01 0.09 0.31 -0.51 4.44 4.34 1xx5B1 PRO 108 HB2 0.01 0.10 0.05 -0.04 2.28 2.40 1xx5B1 PRO 108 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1xx5B1 PRO 108 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1xx5B1 PRO 108 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1xx5B1 PRO 108 HD2 0.02 0.11 0.28 -0.04 3.68 4.05 1xx5B1 PRO 108 HD3 0.01 0.08 0.29 -0.04 3.65 3.98 1xx5B1 PRO 109 HA 0.02 0.07 0.35 -0.51 4.44 4.37 1xx5B1 PRO 109 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1xx5B1 PRO 109 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1xx5B1 PRO 109 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1xx5B1 PRO 109 HG3 0.00 0.13 0.05 -0.04 2.03 2.18 1xx5B1 PRO 109 HD2 0.01 0.09 0.17 -0.04 3.68 3.90 1xx5B1 PRO 109 HD3 0.00 0.11 0.17 -0.04 3.65 3.90 1xx5B1 GLY 110 H 0.03 0.12 0.13 -0.55 8.43 8.16 1xx5B1 GLY 110 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 1xx5B1 GLY 110 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 1xx5B1 SER 111 H 0.04 0.33 -0.52 -0.55 8.46 7.76 1xx5B1 SER 111 HA 0.05 0.01 0.43 -0.75 4.49 4.22 1xx5B1 SER 111 HB2 0.07 -0.03 0.01 -0.04 3.95 3.95 1xx5B1 SER 111 HB3 0.06 0.01 -0.00 -0.04 3.93 3.96 1xx5B1 VAL 112 H 0.08 0.14 0.19 -0.55 8.24 8.10 1xx5B1 VAL 112 HA 0.07 0.02 0.62 -0.75 4.13 4.08 1xx5B1 VAL 112 HB 0.15 0.04 0.19 -0.04 2.12 2.46 1xx5B1 VAL 112 HG13 0.18 -0.03 -0.03 -0.04 0.97 1.05 1xx5B1 VAL 112 HG23 0.09 0.02 0.09 -0.04 0.95 1.11 1xx5B1 THR 113 H 0.06 0.02 0.25 -0.55 8.28 8.06 1xx5B1 THR 113 HA 0.12 0.27 0.88 -0.75 4.39 4.92 1xx5B1 THR 113 HB 0.07 0.01 0.00 -0.04 4.32 4.36 1xx5B1 THR 113 HG23 0.23 0.08 -0.32 -0.04 1.22 1.17 1xx5B1 GLY 114 H -0.04 0.03 0.17 -0.55 8.43 8.04 1xx5B1 GLY 114 HA2 -0.14 0.06 0.34 -0.51 4.01 3.77 1xx5B1 GLY 114 HA3 -0.24 0.10 0.33 -0.51 4.01 3.69 1xx5B1 HIS 115 H -0.12 0.10 -0.30 -0.55 8.41 7.55 1xx5B1 HIS 115 HA -0.23 0.08 0.49 -0.75 4.63 4.22 1xx5B1 HIS 115 HB2 0.17 0.20 0.07 -0.04 3.26 3.67 1xx5B1 HIS 115 HB3 -0.13 -0.02 0.03 -0.04 3.20 3.03 1xx5B1 HIS 115 HD2 -0.66 -0.04 0.06 -0.04 6.97 6.28 1xx5B1 HIS 115 HE1 0.14 0.00 0.01 -0.04 7.75 7.86 1xx5B1 TYR 116 H 0.20 0.16 -0.17 -0.55 8.29 7.92 1xx5B1 TYR 116 HA 0.10 0.09 0.42 -0.75 4.56 4.42 1xx5B1 TYR 116 HB2 0.03 0.02 0.08 -0.04 3.06 3.16 1xx5B1 TYR 116 HB3 -0.07 0.07 0.07 -0.04 2.98 3.02 1xx5B1 TYR 116 HD2 -0.40 -0.02 -0.04 -0.04 7.15 6.65 1xx5B1 TYR 116 HE2 -0.17 0.02 -0.07 -0.04 6.85 6.59 1xx5B1 THR 117 H -0.11 0.43 -0.06 -0.55 8.28 8.00 1xx5B1 THR 117 HA -0.44 0.13 0.28 -0.75 4.39 3.61 1xx5B1 THR 117 HB 0.14 -0.02 0.03 -0.04 4.32 4.42 1xx5B1 THR 117 HG23 -0.41 0.04 -0.04 -0.04 1.22 0.77 1xx5B1 GLN 118 H -0.18 0.32 -0.48 -0.55 8.47 7.58 1xx5B1 GLN 118 HA -0.17 -0.05 0.50 -0.75 4.36 3.89 1xx5B1 GLN 118 HB2 -0.37 -0.02 0.05 -0.04 2.15 1.77 1xx5B1 GLN 118 HB3 -0.40 0.12 0.06 -0.04 2.02 1.76 1xx5B1 GLN 118 HG2 -0.69 -0.06 -0.13 -0.04 2.40 1.48 1xx5B1 GLN 118 HG3 -1.56 0.08 -0.31 -0.04 2.39 0.56 1xx5B1 GLN 118 HE21 -0.23 0.06 0.04 -0.04 6.97 6.80 1xx5B1 GLN 118 HE22 -0.37 0.13 0.16 -0.04 7.69 7.57 1xx5B1 ILE 119 H -0.15 0.30 -0.31 -0.55 8.25 7.55 1xx5B1 ILE 119 HA 0.03 0.02 0.40 -0.75 4.18 3.88 1xx5B1 ILE 119 HB 0.06 0.14 0.09 -0.04 1.89 2.15 1xx5B1 ILE 119 HG12 0.25 -0.09 -0.03 -0.04 1.49 1.57 1xx5B1 ILE 119 HG13 0.06 0.27 0.07 -0.04 1.21 1.58 1xx5B1 ILE 119 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.87 1xx5B1 ILE 119 HD13 0.32 -0.05 -0.08 -0.04 0.88 1.02 1xx5B1 VAL 120 H -0.14 0.26 -0.31 -0.55 8.24 7.50 1xx5B1 VAL 120 HA 0.06 0.26 0.82 -0.75 4.13 4.52 1xx5B1 VAL 120 HB 0.10 -0.02 0.08 -0.04 2.12 2.25 1xx5B1 VAL 120 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 1xx5B1 VAL 120 HG23 -0.32 0.02 -0.12 -0.04 0.95 0.50 1xx5B1 TRP 121 H 0.18 0.18 -0.54 -0.55 7.97 7.25 1xx5B1 TRP 121 HA 0.07 0.12 0.67 -0.75 4.62 4.72 1xx5B1 TRP 121 HB2 -0.12 0.06 0.28 -0.04 3.23 3.41 1xx5B1 TRP 121 HB3 -0.09 0.04 0.14 -0.04 3.23 3.27 1xx5B1 TRP 121 HD1 -0.16 -0.04 -0.17 -0.04 7.22 6.81 1xx5B1 TRP 121 HE1 -0.12 0.04 -0.02 -0.04 10.20 10.06 1xx5B1 TRP 121 HE3 -0.06 0.29 0.05 -0.04 7.59 7.83 1xx5B1 TRP 121 HZ2 0.11 0.04 -0.03 -0.04 7.44 7.52 1xx5B1 TRP 121 HZ3 0.00 0.03 -0.01 -0.04 7.13 7.11 1xx5B1 TRP 121 HH2 0.09 0.20 -0.18 -0.04 7.19 7.26 1xx5B1 TYR 122 H -0.28 0.66 0.44 -0.55 8.29 8.56 1xx5B1 TYR 122 HA -0.02 0.09 0.36 -0.75 4.56 4.23 1xx5B1 TYR 122 HB2 -0.05 0.08 0.07 -0.04 3.06 3.12 1xx5B1 TYR 122 HB3 -0.12 0.03 0.33 -0.04 2.98 3.19 1xx5B1 TYR 122 HD2 -0.39 0.17 -0.06 -0.04 7.15 6.82 1xx5B1 TYR 122 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.60 1xx5B1 GLN 123 H -1.00 0.02 -0.14 -0.55 8.47 6.81 1xx5B1 GLN 123 HA -0.29 0.09 0.39 -0.75 4.36 3.79 1xx5B1 GLN 123 HB2 -0.29 -0.07 0.05 -0.04 2.15 1.79 1xx5B1 GLN 123 HB3 0.08 0.06 -0.12 -0.04 2.02 2.01 1xx5B1 GLN 123 HG2 0.03 0.08 0.08 -0.04 2.40 2.54 1xx5B1 GLN 123 HG3 -0.59 -0.06 -0.01 -0.04 2.39 1.68 1xx5B1 GLN 123 HE21 0.31 -0.04 0.02 -0.04 6.97 7.22 1xx5B1 GLN 123 HE22 0.23 -0.10 0.04 -0.04 7.69 7.82 1xx5B1 THR 124 H 0.21 0.22 -0.47 -0.55 8.28 7.69 1xx5B1 THR 124 HA 0.07 0.07 0.39 -0.75 4.39 4.17 1xx5B1 THR 124 HB 0.16 0.18 0.08 -0.04 4.32 4.71 1xx5B1 THR 124 HG23 0.12 -0.06 -0.20 -0.04 1.22 1.05 1xx5B1 TYR 125 H -0.10 0.26 0.36 -0.55 8.29 8.26 1xx5B1 TYR 125 HA 0.03 0.27 0.74 -0.75 4.56 4.85 1xx5B1 TYR 125 HB2 -0.00 0.15 0.17 -0.04 3.06 3.34 1xx5B1 TYR 125 HB3 0.01 0.01 -0.11 -0.04 2.98 2.84 1xx5B1 TYR 125 HD2 -0.02 0.11 0.04 -0.04 7.15 7.25 1xx5B1 TYR 125 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1xx5B1 ARG 126 H -0.29 0.33 0.20 -0.55 8.46 8.14 1xx5B1 ARG 126 HA -0.19 0.28 1.08 -0.75 4.34 4.76 1xx5B1 ARG 126 HB2 -0.64 0.14 0.15 -0.04 1.90 1.51 1xx5B1 ARG 126 HB3 -0.37 -0.14 -0.02 -0.04 1.80 1.22 1xx5B1 ARG 126 HG2 -0.43 0.00 -0.07 -0.04 1.67 1.14 1xx5B1 ARG 126 HG3 -0.79 0.09 -0.32 -0.04 1.67 0.61 1xx5B1 ARG 126 HD2 -1.07 0.07 -0.09 -0.04 3.22 2.09 1xx5B1 ARG 126 HD3 -1.66 -0.11 -0.07 -0.04 3.22 1.34 1xx5B1 ALA 127 H -0.21 0.52 0.36 -0.55 8.40 8.52 1xx5B1 ALA 127 HA -0.39 0.33 0.88 -0.75 4.34 4.40 1xx5B1 ALA 127 HB3 -0.39 0.01 -0.12 -0.04 1.41 0.87 1xx5B1 GLY 128 H -0.57 0.62 0.29 -0.55 8.43 8.23 1xx5B1 GLY 128 HA2 -2.05 0.07 0.73 -0.51 4.01 2.25 1xx5B1 GLY 128 HA3 -0.89 -0.05 0.27 -0.51 4.01 2.84 1xx5B1 CYS 129 H -0.42 0.19 0.21 -0.55 8.50 7.94 1xx5B1 CYS 129 HA -0.06 0.34 1.23 -0.75 4.58 5.34 1xx5B1 CYS 129 HB2 -0.50 -0.06 -0.07 -0.04 2.97 2.30 1xx5B1 CYS 129 HB3 0.02 0.08 0.05 -0.04 2.97 3.07 1xx5B1 ALA 130 H 0.35 0.68 0.40 -0.55 8.40 9.28 1xx5B1 ALA 130 HA 0.34 -0.03 0.65 -0.75 4.34 4.54 1xx5B1 ALA 130 HB3 0.14 0.06 -0.14 -0.04 1.41 1.43 1xx5B1 VAL 131 H 0.28 0.18 0.24 -0.55 8.24 8.39 1xx5B1 VAL 131 HA -0.05 0.33 1.07 -0.75 4.13 4.73 1xx5B1 VAL 131 HB -0.26 -0.03 -0.08 -0.04 2.12 1.71 1xx5B1 VAL 131 HG13 0.16 -0.03 -0.07 -0.04 0.97 0.99 1xx5B1 VAL 131 HG23 -0.68 0.01 -0.24 -0.04 0.95 -0.00 1xx5B1 SER 132 H -0.05 0.63 0.32 -0.55 8.46 8.81 1xx5B1 SER 132 HA 0.07 0.14 0.99 -0.75 4.49 4.94 1xx5B1 SER 132 HB2 0.04 -0.10 -0.33 -0.04 3.95 3.51 1xx5B1 SER 132 HB3 0.11 0.08 -0.03 -0.04 3.93 4.04 1xx5B1 TYR 133 H 0.13 0.17 0.18 -0.55 8.29 8.22 1xx5B1 TYR 133 HA -0.25 0.36 0.96 -0.75 4.56 4.88 1xx5B1 TYR 133 HB2 0.00 -0.06 0.05 -0.04 3.06 3.02 1xx5B1 TYR 133 HB3 -0.03 -0.03 0.19 -0.04 2.98 3.07 1xx5B1 TYR 133 HD2 -0.45 0.04 0.00 -0.04 7.15 6.70 1xx5B1 TYR 133 HE2 -0.18 -0.00 -0.03 -0.04 6.85 6.60 1xx5B1 CYS 134 H -0.47 0.81 0.27 -0.55 8.50 8.56 1xx5B1 CYS 134 HA -0.31 0.19 0.90 -0.75 4.58 4.61 1xx5B1 CYS 134 HB2 -0.18 0.06 0.15 -0.04 2.97 2.95 1xx5B1 CYS 134 HB3 -0.17 -0.02 0.03 -0.04 2.97 2.77 1xx5B1 PRO 135 HA -0.47 0.07 0.41 -0.51 4.44 3.94 1xx5B1 PRO 135 HB2 -0.13 0.04 -0.02 -0.04 2.28 2.13 1xx5B1 PRO 135 HB3 -0.19 0.01 0.09 -0.04 2.02 1.89 1xx5B1 PRO 135 HG2 -0.18 -0.02 0.07 -0.04 2.03 1.87 1xx5B1 PRO 135 HG3 -0.13 0.05 0.06 -0.04 2.03 1.97 1xx5B1 PRO 135 HD2 -0.33 0.22 0.23 -0.04 3.68 3.76 1xx5B1 PRO 135 HD3 -0.78 0.11 -0.08 -0.04 3.65 2.85 1xx5B1 SER 136 H -0.18 0.10 -0.25 -0.55 8.46 7.58 1xx5B1 SER 136 HA -0.10 0.20 0.74 -0.75 4.49 4.58 1xx5B1 SER 136 HB2 -0.09 0.02 0.02 -0.04 3.95 3.86 1xx5B1 SER 136 HB3 -0.07 -0.00 0.16 -0.04 3.93 3.98 1xx5B1 SER 137 H -0.16 0.49 -0.39 -0.55 8.46 7.85 1xx5B1 SER 137 HA -0.05 0.17 0.94 -0.75 4.49 4.79 1xx5B1 SER 137 HB2 -0.06 0.04 -0.10 -0.04 3.95 3.78 1xx5B1 SER 137 HB3 -0.09 0.17 -0.10 -0.04 3.93 3.87 1xx5B1 ALA 138 H -0.07 0.16 0.10 -0.55 8.40 8.04 1xx5B1 ALA 138 HA -0.28 0.10 0.39 -0.75 4.34 3.79 1xx5B1 ALA 138 HB3 -0.76 0.00 0.07 -0.04 1.41 0.68 1xx5B1 TRP 139 H 0.22 0.09 -0.37 -0.55 7.97 7.36 1xx5B1 TRP 139 HA 0.01 0.09 0.45 -0.75 4.62 4.41 1xx5B1 TRP 139 HB2 -0.09 0.02 0.06 -0.04 3.23 3.18 1xx5B1 TRP 139 HB3 -0.00 -0.03 -0.11 -0.04 3.23 3.05 1xx5B1 TRP 139 HD1 -0.00 -0.09 -0.39 -0.04 7.22 6.70 1xx5B1 TRP 139 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.08 1xx5B1 TRP 139 HE3 -0.09 -0.02 -0.02 -0.04 7.59 7.42 1xx5B1 TRP 139 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1xx5B1 TRP 139 HZ3 -0.06 0.02 -0.01 -0.04 7.13 7.05 1xx5B1 TRP 139 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 1xx5B1 SER 140 H -0.00 0.24 -0.05 -0.55 8.46 8.11 1xx5B1 SER 140 HA -0.22 0.18 0.47 -0.75 4.49 4.16 1xx5B1 SER 140 HB2 -0.23 0.05 0.01 -0.04 3.95 3.73 1xx5B1 SER 140 HB3 -0.50 -0.18 -0.03 -0.04 3.93 3.19 1xx5B1 TYR 141 H 0.21 0.44 -0.26 -0.55 8.29 8.13 1xx5B1 TYR 141 HA 0.04 0.34 1.08 -0.75 4.56 5.27 1xx5B1 TYR 141 HB2 0.25 0.02 -0.03 -0.04 3.06 3.26 1xx5B1 TYR 141 HB3 -0.11 -0.06 -0.08 -0.04 2.98 2.70 1xx5B1 TYR 141 HD2 0.07 0.05 -0.39 -0.04 7.15 6.83 1xx5B1 TYR 141 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 1xx5B1 PHE 142 H 0.10 0.65 0.24 -0.55 8.34 8.77 1xx5B1 PHE 142 HA 0.11 0.22 1.00 -0.75 4.62 5.21 1xx5B1 PHE 142 HB2 -0.02 0.06 -0.04 -0.04 3.15 3.11 1xx5B1 PHE 142 HB3 -0.04 -0.01 0.21 -0.04 3.06 3.17 1xx5B1 PHE 142 HD2 -0.02 0.21 0.12 -0.04 7.28 7.54 1xx5B1 PHE 142 HE2 -0.19 0.05 -0.09 -0.04 7.38 7.11 1xx5B1 PHE 142 HZ 0.17 0.24 -0.09 -0.04 7.32 7.60 1xx5B1 TYR 143 H 0.51 0.72 0.35 -0.55 8.29 9.32 1xx5B1 TYR 143 HA 0.07 0.16 1.03 -0.75 4.56 5.06 1xx5B1 TYR 143 HB2 0.11 -0.03 0.07 -0.04 3.06 3.17 1xx5B1 TYR 143 HB3 -0.10 -0.01 -0.06 -0.04 2.98 2.77 1xx5B1 TYR 143 HD2 -0.88 0.11 -0.15 -0.04 7.15 6.19 1xx5B1 TYR 143 HE2 -0.39 0.04 -0.14 -0.04 6.85 6.32 1xx5B1 VAL 144 H 0.40 0.69 0.40 -0.55 8.24 9.18 1xx5B1 VAL 144 HA 0.30 0.28 1.11 -0.75 4.13 5.06 1xx5B1 VAL 144 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1xx5B1 VAL 144 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 1xx5B1 VAL 144 HG23 -0.41 -0.02 -0.33 -0.04 0.95 0.16 1xx5B1 CYS 145 H 0.26 0.72 0.37 -0.55 8.50 9.31 1xx5B1 CYS 145 HA -0.02 0.17 1.13 -0.75 4.58 5.11 1xx5B1 CYS 145 HB2 0.18 -0.00 0.07 -0.04 2.97 3.17 1xx5B1 CYS 145 HB3 -0.43 0.06 -0.15 -0.04 2.97 2.40 1xx5B1 GLN 146 H -0.31 0.72 0.36 -0.55 8.47 8.69 1xx5B1 GLN 146 HA -0.12 0.24 1.05 -0.75 4.36 4.79 1xx5B1 GLN 146 HB2 -0.20 -0.07 0.11 -0.04 2.15 1.95 1xx5B1 GLN 146 HB3 -0.14 0.10 0.06 -0.04 2.02 2.00 1xx5B1 GLN 146 HG2 -0.07 0.06 -0.13 -0.04 2.40 2.22 1xx5B1 GLN 146 HG3 -0.07 -0.08 -0.24 -0.04 2.39 1.95 1xx5B1 GLN 146 HE21 -0.16 0.05 -0.16 -0.04 6.97 6.65 1xx5B1 GLN 146 HE22 -0.12 -0.06 -0.13 -0.04 7.69 7.35 1xx5B1 TYR 147 H 0.03 0.39 0.01 -0.55 8.29 8.18 1xx5B1 TYR 147 HA -0.14 0.31 1.01 -0.75 4.56 4.99 1xx5B1 TYR 147 HB2 -0.14 -0.22 0.01 -0.04 3.06 2.67 1xx5B1 TYR 147 HB3 -0.10 0.20 -0.06 -0.04 2.98 2.97 1xx5B1 TYR 147 HD2 -0.10 0.04 -0.23 -0.04 7.15 6.82 1xx5B1 TYR 147 HE2 -0.08 0.00 -0.18 -0.04 6.85 6.55 1xx5B1 CYS 148 H -0.09 0.63 0.21 -0.55 8.50 8.71 1xx5B1 CYS 148 HA -0.10 0.03 0.77 -0.75 4.58 4.52 1xx5B1 CYS 148 HB2 -0.23 -0.03 0.00 -0.04 2.97 2.67 1xx5B1 CYS 148 HB3 -0.11 0.05 -0.06 -0.04 2.97 2.81 1xx5B1 PRO 149 HA -0.16 0.09 0.34 -0.51 4.44 4.20 1xx5B1 PRO 149 HB2 -0.14 0.08 -0.11 -0.04 2.28 2.08 1xx5B1 PRO 149 HB3 -0.38 -0.01 0.08 -0.04 2.02 1.66 1xx5B1 PRO 149 HG2 0.10 0.06 0.03 -0.04 2.03 2.18 1xx5B1 PRO 149 HG3 -0.05 -0.01 0.00 -0.04 2.03 1.93 1xx5B1 PRO 149 HD2 0.07 0.18 -0.01 -0.04 3.68 3.88 1xx5B1 PRO 149 HD3 0.01 0.12 0.44 -0.04 3.65 4.17 1xx5B1 SER 150 H -0.17 0.54 0.28 -0.55 8.46 8.57 1xx5B1 SER 150 HA -0.18 -0.10 0.40 -0.75 4.49 3.86 1xx5B1 SER 150 HB2 -0.17 -0.02 -0.51 -0.04 3.95 3.21 1xx5B1 SER 150 HB3 -0.21 -0.04 -0.06 -0.04 3.93 3.58 1xx5B1 GLY 151 H -0.41 -0.01 0.13 -0.55 8.43 7.60 1xx5B1 GLY 151 HA2 -2.05 0.17 0.68 -0.51 4.01 2.30 1xx5B1 GLY 151 HA3 -0.94 0.07 0.35 -0.51 4.01 2.98 1xx5B1 ASN 152 H -2.56 0.18 0.03 -0.55 8.53 5.63 1xx5B1 ASN 152 HA -0.63 0.00 0.24 -0.75 4.76 3.61 1xx5B1 ASN 152 HB2 -0.42 0.19 -0.06 -0.04 2.88 2.54 1xx5B1 ASN 152 HB3 -0.28 -0.07 0.08 -0.04 2.79 2.47 1xx5B1 ASN 152 HD21 -0.27 0.32 0.05 -0.04 7.03 7.09 1xx5B1 ASN 152 HD22 -0.30 -0.02 -0.04 -0.04 7.74 7.34 1xx5B1 PHE 153 H -0.61 0.09 -0.19 -0.55 8.34 7.09 1xx5B1 PHE 153 HA -0.21 0.10 0.26 -0.75 4.62 4.02 1xx5B1 PHE 153 HB2 0.11 0.05 -0.02 -0.04 3.15 3.25 1xx5B1 PHE 153 HB3 0.17 -0.03 -0.10 -0.04 3.06 3.06 1xx5B1 PHE 153 HD2 0.01 0.05 -0.17 -0.04 7.28 7.13 1xx5B1 PHE 153 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1xx5B1 PHE 153 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 1xx5B1 GLN 154 H -0.86 0.13 0.11 -0.55 8.47 7.30 1xx5B1 GLN 154 HA -0.22 -0.01 0.37 -0.75 4.36 3.74 1xx5B1 GLN 154 HB2 -0.62 -0.01 0.14 -0.04 2.15 1.62 1xx5B1 GLN 154 HB3 -0.22 0.02 0.00 -0.04 2.02 1.78 1xx5B1 GLN 154 HG2 -0.24 0.01 0.07 -0.04 2.40 2.20 1xx5B1 GLN 154 HG3 -0.42 0.02 0.11 -0.04 2.39 2.06 1xx5B1 GLN 154 HE21 -0.17 -0.00 0.02 -0.04 6.97 6.78 1xx5B1 GLN 154 HE22 -0.24 0.02 0.03 -0.04 7.69 7.46 1xx5B1 GLY 155 H -0.06 0.09 0.19 -0.55 8.43 8.10 1xx5B1 GLY 155 HA2 0.02 -0.04 0.37 -0.51 4.01 3.86 1xx5B1 GLY 155 HA3 0.02 0.07 0.43 -0.51 4.01 4.02 1xx5B1 LYS 156 H 0.13 0.39 -0.08 -0.55 8.42 8.31 1xx5B1 LYS 156 HA 0.15 0.15 0.65 -0.75 4.32 4.52 1xx5B1 LYS 156 HB2 0.40 0.12 -0.39 -0.04 1.87 1.97 1xx5B1 LYS 156 HB3 0.50 -0.06 -0.12 -0.04 1.79 2.07 1xx5B1 LYS 156 HG2 0.18 -0.01 0.00 -0.04 1.46 1.59 1xx5B1 LYS 156 HG3 0.20 -0.02 0.13 -0.04 1.46 1.72 1xx5B1 LYS 156 HD2 0.10 0.00 0.15 -0.04 1.69 1.90 1xx5B1 LYS 156 HD3 0.13 0.04 0.03 -0.04 1.68 1.85 1xx5B1 LYS 156 HE2 0.02 -0.01 0.05 -0.04 2.99 3.01 1xx5B1 LYS 156 HE3 0.03 -0.00 0.04 -0.04 2.99 3.02 1xx5B1 THR 157 H 0.15 0.06 0.02 -0.55 8.28 7.96 1xx5B1 THR 157 HA 0.53 0.11 0.37 -0.75 4.39 4.65 1xx5B1 THR 157 HB 0.13 0.02 0.04 -0.04 4.32 4.47 1xx5B1 THR 157 HG23 -0.01 -0.05 -0.02 -0.04 1.22 1.09 1xx5B1 ALA 158 H 0.12 0.04 -0.47 -0.55 8.40 7.54 1xx5B1 ALA 158 HA 0.16 0.04 0.24 -0.75 4.34 4.02 1xx5B1 ALA 158 HB3 -0.05 0.01 -0.22 -0.04 1.41 1.11 1xx5B1 THR 159 H -0.05 0.20 -0.33 -0.55 8.28 7.55 1xx5B1 THR 159 HA -0.72 0.18 0.94 -0.75 4.39 4.03 1xx5B1 THR 159 HB -0.24 0.11 0.14 -0.04 4.32 4.30 1xx5B1 THR 159 HG23 -0.46 -0.02 -0.07 -0.04 1.22 0.64 1xx5B1 PRO 160 HA -1.14 -0.01 0.44 -0.51 4.44 3.22 1xx5B1 PRO 160 HB2 -0.03 0.16 -0.04 -0.04 2.28 2.33 1xx5B1 PRO 160 HB3 0.13 -0.05 0.07 -0.04 2.02 2.13 1xx5B1 PRO 160 HG2 -0.42 0.08 -0.09 -0.04 2.03 1.57 1xx5B1 PRO 160 HG3 -0.07 0.00 -0.04 -0.04 2.03 1.89 1xx5B1 PRO 160 HD2 -0.25 0.10 0.13 -0.04 3.68 3.61 1xx5B1 PRO 160 HD3 0.12 0.31 -0.32 -0.04 3.65 3.72 1xx5B1 TYR 161 H -0.33 0.20 -0.55 -0.55 8.29 7.07 1xx5B1 TYR 161 HA -0.29 0.01 0.43 -0.75 4.56 3.97 1xx5B1 TYR 161 HB2 -0.05 -0.15 0.09 -0.04 3.06 2.90 1xx5B1 TYR 161 HB3 -0.05 0.26 0.07 -0.04 2.98 3.22 1xx5B1 TYR 161 HD2 -0.02 0.19 -0.44 -0.04 7.15 6.84 1xx5B1 TYR 161 HE2 -0.07 -0.00 -0.27 -0.04 6.85 6.47 1xx5B1 LYS 162 H -0.04 0.08 0.12 -0.55 8.42 8.02 1xx5B1 LYS 162 HA 0.01 0.16 0.78 -0.75 4.32 4.51 1xx5B1 LYS 162 HB2 -0.22 0.03 0.04 -0.04 1.87 1.68 1xx5B1 LYS 162 HB3 -0.10 -0.13 0.05 -0.04 1.79 1.57 1xx5B1 LYS 162 HG2 -0.04 0.18 -0.10 -0.04 1.46 1.46 1xx5B1 LYS 162 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1xx5B1 LYS 162 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 1xx5B1 LYS 162 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.42 1xx5B1 LYS 162 HE2 -0.04 0.09 -0.03 -0.04 2.99 2.97 1xx5B1 LYS 162 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.87 1xx5B1 LEU 163 H 0.03 0.11 0.16 -0.55 8.37 8.13 1xx5B1 LEU 163 HA -0.00 0.36 0.75 -0.75 4.35 4.71 1xx5B1 LEU 163 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1xx5B1 LEU 163 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 1xx5B1 LEU 163 HG -0.17 -0.02 -0.01 -0.04 1.64 1.39 1xx5B1 LEU 163 HD13 -0.23 -0.01 -0.02 -0.04 0.93 0.63 1xx5B1 LEU 163 HD23 -0.39 0.01 -0.24 -0.04 0.89 0.24 1xx5B1 GLY 164 H -0.04 0.56 0.16 -0.55 8.43 8.57 1xx5B1 GLY 164 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 1xx5B1 GLY 164 HA3 -0.03 0.12 0.56 -0.51 4.01 4.15 1xx5B1 PRO 165 HA -0.03 0.12 0.44 -0.51 4.44 4.46 1xx5B1 PRO 165 HB2 -0.02 0.11 -0.02 -0.04 2.28 2.31 1xx5B1 PRO 165 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1xx5B1 PRO 165 HG2 -0.02 -0.03 0.03 -0.04 2.03 1.98 1xx5B1 PRO 165 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1xx5B1 PRO 165 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1xx5B1 PRO 165 HD3 -0.02 0.11 0.15 -0.04 3.65 3.84 1xx5B1 PRO 166 HA -0.05 0.34 0.62 -0.51 4.44 4.84 1xx5B1 PRO 166 HB2 -0.02 -0.09 0.14 -0.04 2.28 2.27 1xx5B1 PRO 166 HB3 -0.03 0.11 0.20 -0.04 2.02 2.25 1xx5B1 PRO 166 HG2 -0.03 -0.00 0.14 -0.04 2.03 2.10 1xx5B1 PRO 166 HG3 -0.04 0.14 0.20 -0.04 2.03 2.29 1xx5B1 PRO 166 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1xx5B1 PRO 166 HD3 -0.03 0.09 0.24 -0.04 3.65 3.91 1xx5B1 CYS 167 H -0.03 0.18 0.18 -0.55 8.50 8.28 1xx5B1 CYS 167 HA -0.02 0.04 0.18 -0.75 4.58 4.03 1xx5B1 CYS 167 HB2 -0.02 0.31 -0.08 -0.04 2.97 3.14 1xx5B1 CYS 167 HB3 -0.01 0.03 -0.08 -0.04 2.97 2.87 1xx5B1 GLY 168 H -0.03 0.64 -0.20 -0.55 8.43 8.30 1xx5B1 GLY 168 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 1xx5B1 GLY 168 HA3 -0.02 0.02 0.24 -0.51 4.01 3.74 1xx5B1 ASP 169 H -0.02 0.50 -0.32 -0.55 8.40 8.01 1xx5B1 ASP 169 HA -0.02 0.11 0.58 -0.75 4.63 4.54 1xx5B1 ASP 169 HB2 -0.03 0.11 -0.12 -0.04 2.71 2.63 1xx5B1 ASP 169 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 1xx5B1 CYS 170 H -0.02 0.63 -0.54 -0.55 8.50 8.03 1xx5B1 CYS 170 HA -0.01 0.11 0.61 -0.75 4.58 4.53 1xx5B1 CYS 170 HB2 -0.01 -0.09 0.05 -0.04 2.97 2.88 1xx5B1 CYS 170 HB3 -0.01 0.05 -0.27 -0.04 2.97 2.70 1xx5B1 PRO 171 HA -0.01 0.12 0.43 -0.51 4.44 4.47 1xx5B1 PRO 171 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1xx5B1 PRO 171 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1xx5B1 PRO 171 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.96 1xx5B1 PRO 171 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1xx5B1 PRO 171 HD2 -0.01 0.11 -0.11 -0.04 3.68 3.63 1xx5B1 PRO 171 HD3 -0.01 0.36 -0.10 -0.04 3.65 3.85 1xx5B1 SER 172 H -0.01 0.11 -0.23 -0.55 8.46 7.78 1xx5B1 SER 172 HA -0.01 0.16 0.63 -0.75 4.49 4.52 1xx5B1 SER 172 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 1xx5B1 SER 172 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1xx5B1 ALA 173 H -0.01 0.20 -0.41 -0.55 8.40 7.63 1xx5B1 ALA 173 HA -0.01 0.23 0.82 -0.75 4.34 4.62 1xx5B1 ALA 173 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1xx5B1 CYS 174 H -0.01 0.22 -0.21 -0.55 8.50 7.96 1xx5B1 CYS 174 HA -0.01 0.22 0.79 -0.75 4.58 4.82 1xx5B1 CYS 174 HB2 -0.01 0.23 -0.06 -0.04 2.97 3.09 1xx5B1 CYS 174 HB3 -0.01 -0.01 0.02 -0.04 2.97 2.94 1xx5B1 ASP 175 H -0.00 0.65 0.06 -0.55 8.40 8.56 1xx5B1 ASP 175 HA 0.00 0.10 0.82 -0.75 4.63 4.80 1xx5B1 ASP 175 HB2 0.01 0.01 -0.11 -0.04 2.71 2.57 1xx5B1 ASP 175 HB3 0.01 0.13 0.10 -0.04 2.70 2.91 1xx5B1 ASN 176 H -0.00 0.16 -0.02 -0.55 8.53 8.13 1xx5B1 ASN 176 HA -0.00 0.01 0.32 -0.75 4.76 4.33 1xx5B1 ASN 176 HB2 0.00 -0.05 -0.02 -0.04 2.88 2.78 1xx5B1 ASN 176 HB3 0.01 0.16 -0.04 -0.04 2.79 2.87 1xx5B1 ASN 176 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1xx5B1 ASN 176 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1xx5B1 GLY 177 H -0.01 0.04 -0.18 -0.55 8.43 7.73 1xx5B1 GLY 177 HA2 -0.02 -0.05 0.22 -0.51 4.01 3.65 1xx5B1 GLY 177 HA3 -0.01 0.20 0.54 -0.51 4.01 4.22 1xx5B1 LEU 178 H 0.00 0.26 -0.56 -0.55 8.37 7.52 1xx5B1 LEU 178 HA -0.00 0.34 0.99 -0.75 4.35 4.93 1xx5B1 LEU 178 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 1xx5B1 LEU 178 HB3 0.03 0.06 -0.12 -0.04 1.64 1.56 1xx5B1 LEU 178 HG 0.01 0.03 -0.25 -0.04 1.64 1.38 1xx5B1 LEU 178 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 1xx5B1 LEU 178 HD23 0.00 0.07 -0.29 -0.04 0.89 0.64 1xx5B1 CYS 179 H 0.01 0.47 0.00 -0.55 8.50 8.43 1xx5B1 CYS 179 HA -0.00 0.27 0.58 -0.75 4.58 4.67 1xx5B1 CYS 179 HB2 0.02 0.02 -0.24 -0.04 2.97 2.72 1xx5B1 CYS 179 HB3 -0.01 -0.11 -0.02 -0.04 2.97 2.79 1xx5B1 THR 180 H -0.02 0.40 0.29 -0.55 8.28 8.41 1xx5B1 THR 180 HA -0.02 0.22 0.96 -0.75 4.39 4.80 1xx5B1 THR 180 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 1xx5B1 THR 180 HG23 0.00 0.03 -0.22 -0.04 1.22 0.99 1xx5B1 ASN 181 H -0.04 0.04 -0.02 -0.55 8.53 7.97 1xx5B1 ASN 181 HA -0.08 0.26 0.92 -0.75 4.76 5.10 1xx5B1 ASN 181 HB2 -0.05 0.12 0.22 -0.04 2.88 3.13 1xx5B1 ASN 181 HB3 -0.04 -0.01 0.03 -0.04 2.79 2.74 1xx5B1 ASN 181 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1xx5B1 ASN 181 HD22 -0.03 0.57 0.17 -0.04 7.74 8.41 1xx5B1 PRO 182 HA -0.13 0.06 0.64 -0.51 4.44 4.50 1xx5B1 PRO 182 HB2 -0.58 0.10 -0.09 -0.04 2.28 1.67 1xx5B1 PRO 182 HB3 -0.39 0.07 0.02 -0.04 2.02 1.67 1xx5B1 PRO 182 HG2 -0.52 -0.04 0.01 -0.04 2.03 1.44 1xx5B1 PRO 182 HG3 -1.01 0.07 -0.02 -0.04 2.03 1.04 1xx5B1 PRO 182 HD2 -0.19 0.22 0.04 -0.04 3.68 3.70 1xx5B1 PRO 182 HD3 -0.20 0.08 -0.36 -0.04 3.65 3.13 1xx5B1 CYS 183 H -0.11 0.50 0.24 -0.55 8.50 8.59 1xx5B1 CYS 183 HA -0.12 0.03 0.57 -0.75 4.58 4.31 1xx5B1 CYS 183 HB2 -0.08 -0.02 -0.16 -0.04 2.97 2.67 1xx5B1 CYS 183 HB3 -0.14 0.07 0.17 -0.04 2.97 3.03 1xx5B1 THR 184 H -0.14 0.14 0.09 -0.55 8.28 7.83 1xx5B1 THR 184 HA -0.14 0.26 0.79 -0.75 4.39 4.54 1xx5B1 THR 184 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 1xx5B1 THR 184 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 1xx5B1 ILE 185 H -0.35 0.17 -0.30 -0.55 8.25 7.21 1xx5B1 ILE 185 HA -0.07 0.19 0.73 -0.75 4.18 4.28 1xx5B1 ILE 185 HB -0.01 -0.01 -0.06 -0.04 1.89 1.77 1xx5B1 ILE 185 HG12 -0.10 -0.06 -0.09 -0.04 1.49 1.20 1xx5B1 ILE 185 HG13 -0.10 -0.09 -0.33 -0.04 1.21 0.66 1xx5B1 ILE 185 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1xx5B1 ILE 185 HD13 0.09 0.00 -0.28 -0.04 0.88 0.65 1xx5B1 TYR 186 H 0.11 0.22 0.10 -0.55 8.29 8.17 1xx5B1 TYR 186 HA 0.01 0.14 0.98 -0.75 4.56 4.94 1xx5B1 TYR 186 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 1xx5B1 TYR 186 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 1xx5B1 TYR 186 HD2 0.03 -0.05 -0.10 -0.04 7.15 6.99 1xx5B1 TYR 186 HE2 0.05 0.05 -0.09 -0.04 6.85 6.81 1xx5B1 ASN 187 H 0.09 0.13 0.17 -0.55 8.53 8.37 1xx5B1 ASN 187 HA -0.01 0.02 0.55 -0.75 4.76 4.57 1xx5B1 ASN 187 HB2 0.01 0.08 0.19 -0.04 2.88 3.12 1xx5B1 ASN 187 HB3 -0.02 0.02 0.24 -0.04 2.79 2.98 1xx5B1 ASN 187 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 1xx5B1 ASN 187 HD22 0.00 0.08 0.07 -0.04 7.74 7.85 1xx5B1 LYS 188 H -0.05 0.55 0.37 -0.55 8.42 8.73 1xx5B1 LYS 188 HA 0.01 0.13 0.64 -0.75 4.32 4.34 1xx5B1 LYS 188 HB2 -0.10 0.00 0.24 -0.04 1.87 1.97 1xx5B1 LYS 188 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 1xx5B1 LYS 188 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.47 1xx5B1 LYS 188 HG3 -0.02 0.04 0.13 -0.04 1.46 1.56 1xx5B1 LYS 188 HD2 -0.11 0.10 0.18 -0.04 1.69 1.82 1xx5B1 LYS 188 HD3 -0.05 -0.10 0.07 -0.04 1.68 1.56 1xx5B1 LYS 188 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.93 1xx5B1 LYS 188 HE3 -0.02 0.04 0.12 -0.04 2.99 3.09 1xx5B1 LEU 189 H -0.04 0.15 -0.01 -0.55 8.37 7.92 1xx5B1 LEU 189 HA 0.03 0.23 0.92 -0.75 4.35 4.78 1xx5B1 LEU 189 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1xx5B1 LEU 189 HB3 0.05 -0.12 0.06 -0.04 1.64 1.58 1xx5B1 LEU 189 HG -0.16 0.03 -0.14 -0.04 1.64 1.33 1xx5B1 LEU 189 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1xx5B1 LEU 189 HD23 0.02 0.11 -0.09 -0.04 0.89 0.89 1xx5B1 THR 190 H 0.04 0.18 0.14 -0.55 8.28 8.09 1xx5B1 THR 190 HA -0.07 0.21 0.64 -0.75 4.39 4.42 1xx5B1 THR 190 HB -0.00 0.06 0.07 -0.04 4.32 4.41 1xx5B1 THR 190 HG23 0.07 0.00 -0.00 -0.04 1.22 1.25 1xx5B1 ASN 191 H 0.04 0.08 -0.12 -0.55 8.53 7.98 1xx5B1 ASN 191 HA 0.02 0.26 0.88 -0.75 4.76 5.17 1xx5B1 ASN 191 HB2 0.05 0.03 0.04 -0.04 2.88 2.96 1xx5B1 ASN 191 HB3 0.07 0.02 0.09 -0.04 2.79 2.93 1xx5B1 ASN 191 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 1xx5B1 ASN 191 HD22 0.05 0.03 0.02 -0.04 7.74 7.79 1xx5B1 CYS 192 H 0.01 0.32 -0.42 -0.55 8.50 7.86 1xx5B1 CYS 192 HA 0.04 0.06 0.38 -0.75 4.58 4.29 1xx5B1 CYS 192 HB2 -0.01 0.09 0.05 -0.04 2.97 3.05 1xx5B1 CYS 192 HB3 -0.02 0.03 0.01 -0.04 2.97 2.94 1xx5B1 ASP 193 H 0.00 0.15 -0.25 -0.55 8.40 7.75 1xx5B1 ASP 193 HA -0.01 0.13 0.39 -0.75 4.63 4.39 1xx5B1 ASP 193 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1xx5B1 ASP 193 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 1xx5B1 SER 194 H 0.02 0.13 -0.18 -0.55 8.46 7.88 1xx5B1 SER 194 HA 0.01 0.15 0.52 -0.75 4.49 4.42 1xx5B1 SER 194 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1xx5B1 SER 194 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 1xx5B1 LEU 195 H 0.05 0.31 -0.17 -0.55 8.37 8.01 1xx5B1 LEU 195 HA 0.07 0.04 0.39 -0.75 4.35 4.09 1xx5B1 LEU 195 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 1xx5B1 LEU 195 HB3 0.20 -0.04 -0.04 -0.04 1.64 1.73 1xx5B1 LEU 195 HG 0.12 0.34 0.04 -0.04 1.64 2.09 1xx5B1 LEU 195 HD13 0.34 -0.04 -0.15 -0.04 0.93 1.04 1xx5B1 LEU 195 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 1xx5B1 LEU 196 H 0.02 0.44 -0.32 -0.55 8.37 7.97 1xx5B1 LEU 196 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 1xx5B1 LEU 196 HB2 -0.01 0.15 0.06 -0.04 1.64 1.81 1xx5B1 LEU 196 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.57 1xx5B1 LEU 196 HG -0.04 0.04 -0.10 -0.04 1.64 1.50 1xx5B1 LEU 196 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1xx5B1 LEU 196 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1xx5B1 LYS 197 H 0.01 0.12 -0.39 -0.55 8.42 7.61 1xx5B1 LYS 197 HA -0.00 0.07 0.46 -0.75 4.32 4.10 1xx5B1 LYS 197 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.89 1xx5B1 LYS 197 HB3 0.00 0.06 0.19 -0.04 1.79 2.00 1xx5B1 LYS 197 HG2 0.01 0.34 0.19 -0.04 1.46 1.95 1xx5B1 LYS 197 HG3 0.00 0.00 -0.37 -0.04 1.46 1.06 1xx5B1 LYS 197 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1xx5B1 LYS 197 HD3 0.00 -0.07 0.02 -0.04 1.68 1.59 1xx5B1 LYS 197 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1xx5B1 LYS 197 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xx5B1 GLN 198 H 0.01 0.28 -0.25 -0.55 8.47 7.96 1xx5B1 GLN 198 HA 0.00 0.09 0.66 -0.75 4.36 4.36 1xx5B1 GLN 198 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1xx5B1 GLN 198 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.96 1xx5B1 GLN 198 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 1xx5B1 GLN 198 HG3 0.01 0.41 0.09 -0.04 2.39 2.87 1xx5B1 GLN 198 HE21 0.00 -0.05 -0.07 -0.04 6.97 6.82 1xx5B1 GLN 198 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.51 1xx5B1 SER 199 H 0.02 0.37 -0.07 -0.55 8.46 8.23 1xx5B1 SER 199 HA 0.01 0.16 0.85 -0.75 4.49 4.76 1xx5B1 SER 199 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 1xx5B1 SER 199 HB3 0.05 0.11 0.13 -0.04 3.93 4.18 1xx5B1 SER 200 H 0.03 0.11 0.23 -0.55 8.46 8.28 1xx5B1 SER 200 HA 0.00 0.33 0.73 -0.75 4.49 4.79 1xx5B1 SER 200 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 1xx5B1 SER 200 HB3 0.00 0.16 -0.20 -0.04 3.93 3.86 1xx5B1 CYS 201 H -0.02 0.28 0.13 -0.55 8.50 8.33 1xx5B1 CYS 201 HA -0.03 0.11 0.52 -0.75 4.58 4.42 1xx5B1 CYS 201 HB2 -0.06 0.05 0.04 -0.04 2.97 2.95 1xx5B1 CYS 201 HB3 -0.14 0.02 0.09 -0.04 2.97 2.90 1xx5B1 GLN 202 H 0.01 0.03 -0.41 -0.55 8.47 7.56 1xx5B1 GLN 202 HA 0.02 0.13 0.42 -0.75 4.36 4.18 1xx5B1 GLN 202 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1xx5B1 GLN 202 HB3 0.02 0.02 -0.01 -0.04 2.02 2.01 1xx5B1 GLN 202 HG2 0.02 0.04 0.02 -0.04 2.40 2.43 1xx5B1 GLN 202 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1xx5B1 GLN 202 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1xx5B1 GLN 202 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1xx5B1 ASP 203 H 0.04 0.20 -0.34 -0.55 8.40 7.75 1xx5B1 ASP 203 HA 0.07 0.11 0.61 -0.75 4.63 4.67 1xx5B1 ASP 203 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 1xx5B1 ASP 203 HB3 0.12 0.10 0.20 -0.04 2.70 3.08 1xx5B1 ASP 204 H 0.08 0.23 0.17 -0.55 8.40 8.34 1xx5B1 ASP 204 HA 0.06 0.14 0.33 -0.75 4.63 4.42 1xx5B1 ASP 204 HB2 0.09 -0.03 0.08 -0.04 2.71 2.82 1xx5B1 ASP 204 HB3 0.07 0.03 0.03 -0.04 2.70 2.78 1xx5B1 TRP 205 H 0.27 0.06 -0.32 -0.55 7.97 7.44 1xx5B1 TRP 205 HA 0.01 0.11 0.38 -0.75 4.62 4.36 1xx5B1 TRP 205 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 1xx5B1 TRP 205 HB3 -0.00 -0.02 0.00 -0.04 3.23 3.18 1xx5B1 TRP 205 HD1 0.01 0.01 -0.00 -0.04 7.22 7.19 1xx5B1 TRP 205 HE1 0.01 0.03 -0.02 -0.04 10.20 10.17 1xx5B1 TRP 205 HE3 -0.01 -0.00 -0.30 -0.04 7.59 7.24 1xx5B1 TRP 205 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1xx5B1 TRP 205 HZ3 -0.01 -0.00 -0.10 -0.04 7.13 6.98 1xx5B1 TRP 205 HH2 0.00 -0.02 -0.07 -0.04 7.19 7.07 1xx5B1 ILE 206 H 0.27 0.19 -0.23 -0.55 8.25 7.92 1xx5B1 ILE 206 HA -0.03 0.02 0.36 -0.75 4.18 3.77 1xx5B1 ILE 206 HB 0.06 0.16 0.10 -0.04 1.89 2.17 1xx5B1 ILE 206 HG12 0.34 -0.17 0.05 -0.04 1.49 1.67 1xx5B1 ILE 206 HG13 0.14 0.18 0.07 -0.04 1.21 1.56 1xx5B1 ILE 206 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.68 1xx5B1 ILE 206 HD13 0.42 -0.01 -0.11 -0.04 0.88 1.15 1xx5B1 LYS 207 H -0.02 0.37 -0.19 -0.55 8.42 8.03 1xx5B1 LYS 207 HA -0.21 0.05 0.21 -0.75 4.32 3.62 1xx5B1 LYS 207 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 1xx5B1 LYS 207 HB3 0.09 -0.01 -0.05 -0.04 1.79 1.78 1xx5B1 LYS 207 HG2 -0.16 -0.11 0.02 -0.04 1.46 1.18 1xx5B1 LYS 207 HG3 -0.00 0.15 -0.07 -0.04 1.46 1.49 1xx5B1 LYS 207 HD2 0.18 -0.04 -0.03 -0.04 1.69 1.75 1xx5B1 LYS 207 HD3 0.05 0.12 -0.01 -0.04 1.68 1.80 1xx5B1 LYS 207 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.93 1xx5B1 LYS 207 HE3 0.17 -0.02 -0.04 -0.04 2.99 3.05 1xx5B1 SER 208 H -0.10 0.49 -0.22 -0.55 8.46 8.09 1xx5B1 SER 208 HA -0.03 0.08 0.46 -0.75 4.49 4.25 1xx5B1 SER 208 HB2 -0.20 0.04 0.10 -0.04 3.95 3.85 1xx5B1 SER 208 HB3 -0.10 -0.03 0.03 -0.04 3.93 3.78 1xx5B1 ASN 209 H -0.41 0.37 -0.21 -0.55 8.53 7.73 1xx5B1 ASN 209 HA -0.26 0.14 0.81 -0.75 4.76 4.70 1xx5B1 ASN 209 HB2 -0.99 0.07 0.07 -0.04 2.88 1.99 1xx5B1 ASN 209 HB3 -0.53 -0.13 0.04 -0.04 2.79 2.13 1xx5B1 ASN 209 HD21 -1.67 -0.09 -0.00 -0.04 7.03 5.23 1xx5B1 ASN 209 HD22 -2.69 0.28 0.03 -0.04 7.74 5.32 1xx5B1 CYS 210 H -0.21 0.64 -0.17 -0.55 8.50 8.21 1xx5B1 CYS 210 HA -0.09 0.02 0.94 -0.75 4.58 4.69 1xx5B1 CYS 210 HB2 -0.12 0.17 0.13 -0.04 2.97 3.12 1xx5B1 CYS 210 HB3 -0.08 -0.13 0.16 -0.04 2.97 2.88 1xx5B1 PRO 211 HA -0.20 0.10 0.50 -0.51 4.44 4.33 1xx5B1 PRO 211 HB2 0.20 -0.02 -0.06 -0.04 2.28 2.35 1xx5B1 PRO 211 HB3 0.17 0.15 0.10 -0.04 2.02 2.40 1xx5B1 PRO 211 HG2 0.02 -0.05 -0.16 -0.04 2.03 1.81 1xx5B1 PRO 211 HG3 0.03 0.12 0.01 -0.04 2.03 2.14 1xx5B1 PRO 211 HD2 -0.05 0.02 -0.32 -0.04 3.68 3.28 1xx5B1 PRO 211 HD3 -0.06 0.28 -0.44 -0.04 3.65 3.38 1xx5B1 ALA 212 H -0.04 0.10 -0.41 -0.55 8.40 7.51 1xx5B1 ALA 212 HA -0.03 0.12 0.30 -0.75 4.34 3.98 1xx5B1 ALA 212 HB3 -0.06 0.01 -0.12 -0.04 1.41 1.20 1xx5B1 SER 213 H -0.08 0.04 -0.25 -0.55 8.46 7.62 1xx5B1 SER 213 HA -0.06 0.14 0.43 -0.75 4.49 4.25 1xx5B1 SER 213 HB2 -0.09 0.06 0.04 -0.04 3.95 3.93 1xx5B1 SER 213 HB3 -0.06 0.05 -0.01 -0.04 3.93 3.86 1xx5B1 CYS 214 H -0.25 0.27 -0.29 -0.55 8.50 7.68 1xx5B1 CYS 214 HA -0.21 0.11 0.60 -0.75 4.58 4.32 1xx5B1 CYS 214 HB2 -0.90 0.06 0.09 -0.04 2.97 2.18 1xx5B1 CYS 214 HB3 -0.74 -0.03 -0.03 -0.04 2.97 2.13 1xx5B1 PHE 215 H -0.24 0.58 -0.04 -0.55 8.34 8.09 1xx5B1 PHE 215 HA -0.03 0.18 0.83 -0.75 4.62 4.85 1xx5B1 PHE 215 HB2 -0.04 0.08 0.04 -0.04 3.15 3.19 1xx5B1 PHE 215 HB3 -0.03 -0.06 0.12 -0.04 3.06 3.05 1xx5B1 PHE 215 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 1xx5B1 PHE 215 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1xx5B1 PHE 215 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.17 1xx5B1 CYS 216 H -0.01 0.36 -0.31 -0.55 8.50 8.00 1xx5B1 CYS 216 HA 0.01 0.12 0.92 -0.75 4.58 4.88 1xx5B1 CYS 216 HB2 -0.03 0.46 0.20 -0.04 2.97 3.55 1xx5B1 CYS 216 HB3 -0.03 -0.07 -0.07 -0.04 2.97 2.76 1xx5B1 ARG 217 H 0.01 0.24 0.03 -0.55 8.46 8.18 1xx5B1 ARG 217 HA -0.01 0.11 0.71 -0.75 4.34 4.40 1xx5B1 ARG 217 HB2 0.01 0.03 0.04 -0.04 1.90 1.95 1xx5B1 ARG 217 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 1xx5B1 ARG 217 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1xx5B1 ARG 217 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1xx5B1 ARG 217 HD2 -0.00 0.07 -0.07 -0.04 3.22 3.17 1xx5B1 ARG 217 HD3 0.02 0.03 -0.11 -0.04 3.22 3.12 1xx5B1 ASN 218 H -0.01 0.19 0.12 -0.55 8.53 8.28 1xx5B1 ASN 218 HA -0.02 0.04 0.31 -0.75 4.76 4.34 1xx5B1 ASN 218 HB2 -0.01 0.21 -0.06 -0.04 2.88 2.97 1xx5B1 ASN 218 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 1xx5B1 ASN 218 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 1xx5B1 ASN 218 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1xx5B1 LYS 219 H -0.02 0.15 -0.22 -0.55 8.42 7.77 1xx5B1 LYS 219 HA -0.04 0.32 0.87 -0.75 4.32 4.72 1xx5B1 LYS 219 HB2 -0.04 -0.10 -0.21 -0.04 1.87 1.47 1xx5B1 LYS 219 HB3 -0.07 0.03 -0.28 -0.04 1.79 1.43 1xx5B1 LYS 219 HG2 -0.03 0.10 -0.57 -0.04 1.46 0.92 1xx5B1 LYS 219 HG3 -0.05 -0.11 -0.17 -0.04 1.46 1.09 1xx5B1 LYS 219 HD2 -0.08 0.15 -0.45 -0.04 1.69 1.26 1xx5B1 LYS 219 HD3 -0.05 0.12 -0.09 -0.04 1.68 1.62 1xx5B1 LYS 219 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1xx5B1 LYS 219 HE3 -0.03 0.05 -0.07 -0.04 2.99 2.89 1xx5B1 ILE 220 H -0.03 0.64 0.22 -0.55 8.25 8.53 1xx5B1 ILE 220 HA 0.02 0.07 0.55 -0.75 4.18 4.07 1xx5B1 ILE 220 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 1xx5B1 ILE 220 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.38 1xx5B1 ILE 220 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 1xx5B1 ILE 220 HG23 0.19 0.01 -0.14 -0.04 0.93 0.96 1xx5B1 ILE 220 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 1xx5B1 ILE 221 H 0.05 0.22 0.12 -0.55 8.25 8.09 1xx5B1 ILE 221 HA 0.05 0.26 0.73 -0.75 4.18 4.47 1xx5B1 ILE 221 HB 0.03 -0.01 0.07 -0.04 1.89 1.94 1xx5B1 ILE 221 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.21 1xx5B1 ILE 221 HG13 -0.01 0.21 -0.20 -0.04 1.21 1.17 1xx5B1 ILE 221 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 1xx5B1 ILE 221 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66