============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 11 0.900 14.781 21.431 0.888 -99.200 -91.000 TRP 16 1.040 23.245 23.219 -7.343 -99.200 -91.000 TRP6 16 1.020 23.298 21.277 -8.677 -99.200 -91.000 PHE 22 1.000 15.259 20.899 -14.385 -99.200 -91.000 TRP 25 1.040 17.707 10.943 -5.142 -99.200 -91.000 TRP6 25 1.020 18.281 8.707 -4.697 -99.200 -91.000 HIS 48 0.900 1.011 27.249 16.080 -99.200 -91.000 TYR 56 0.840 11.155 8.568 11.783 -99.200 -91.000 HIS 68 0.900 22.016 21.263 14.321 -99.200 -91.000 TRP 78 1.040 16.209 16.989 24.338 -99.200 -91.000 TRP6 78 1.020 14.702 15.206 24.718 -99.200 -91.000 TRP 85 1.040 16.793 4.181 0.138 -99.200 -91.000 TRP6 85 1.020 15.486 4.163 -1.838 -99.200 -91.000 HIS 91 0.900 18.447 10.406 -9.875 -99.200 -91.000 TYR 92 0.840 13.708 17.363 -11.495 -99.200 -91.000 TYR 107 0.840 15.159 18.808 -24.088 -99.200 -91.000 PHE 112 1.000 10.682 23.678 -16.852 -99.200 -91.000 TRP 115 1.040 11.157 15.617 -18.966 -99.200 -91.000 TRP6 115 1.020 12.526 16.998 -20.318 -99.200 -91.000 TYR 119 0.840 1.374 9.491 -9.274 -99.200 -91.000 PHE 132 1.000 26.261 18.251 -12.630 -99.200 -91.000 TYR 140 0.840 21.971 7.562 -2.188 -99.200 -91.000 PHE 159 1.000 7.112 8.653 2.575 -99.200 -91.000 TYR 162 0.840 12.152 5.109 7.119 -99.200 -91.000 PHE 163 1.000 3.316 7.348 7.191 -99.200 -91.000 HIS 182 0.900 14.629 16.603 0.445 -99.200 -91.000 HIS 192 0.900 -0.425 5.697 2.502 -99.200 -91.000 TYR 214 0.840 -1.757 15.445 6.894 -99.200 -91.000 TYR 229 0.840 0.446 23.847 4.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1riiA1 ALA 2 HA 0.00 -0.18 0.19 -0.75 4.34 3.60 1riiA1 ALA 2 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 1riiA1 ASN 3 H 0.01 0.00 0.05 -0.55 8.53 8.04 1riiA1 ASN 3 HA 0.01 0.00 0.61 -0.75 4.76 4.63 1riiA1 ASN 3 HB2 0.01 -0.01 0.08 -0.04 2.88 2.91 1riiA1 ASN 3 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 1riiA1 ASN 3 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 1riiA1 ASN 3 HD22 0.01 -0.00 0.08 -0.04 7.74 7.78 1riiA1 THR 4 H 0.01 -0.03 0.09 -0.55 8.28 7.80 1riiA1 THR 4 HA 0.01 0.24 0.27 -0.75 4.39 4.15 1riiA1 THR 4 HB 0.02 0.12 0.02 -0.04 4.32 4.44 1riiA1 THR 4 HG23 0.02 0.03 -0.21 -0.04 1.22 1.01 1riiA1 GLY 5 H 0.01 0.63 0.29 -0.55 8.43 8.82 1riiA1 GLY 5 HA2 0.02 0.05 0.19 -0.51 4.01 3.76 1riiA1 GLY 5 HA3 0.02 0.24 0.10 -0.51 4.01 3.87 1riiA1 SER 6 H 0.03 0.09 0.07 -0.55 8.46 8.10 1riiA1 SER 6 HA 0.05 0.13 0.74 -0.75 4.49 4.65 1riiA1 SER 6 HB2 0.03 -0.05 0.10 -0.04 3.95 3.98 1riiA1 SER 6 HB3 0.03 0.00 -0.05 -0.04 3.93 3.87 1riiA1 LEU 7 H 0.09 0.56 0.36 -0.55 8.37 8.83 1riiA1 LEU 7 HA 0.09 0.18 0.99 -0.75 4.35 4.85 1riiA1 LEU 7 HB2 0.12 0.06 -0.02 -0.04 1.64 1.76 1riiA1 LEU 7 HB3 0.15 -0.05 0.19 -0.04 1.64 1.89 1riiA1 LEU 7 HG 0.09 -0.04 -0.27 -0.04 1.64 1.38 1riiA1 LEU 7 HD13 0.15 0.02 -0.06 -0.04 0.93 1.00 1riiA1 LEU 7 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1riiA1 VAL 8 H 0.07 0.83 0.37 -0.55 8.24 8.96 1riiA1 VAL 8 HA 0.04 0.25 1.06 -0.75 4.13 4.72 1riiA1 VAL 8 HB 0.03 -0.04 0.15 -0.04 2.12 2.22 1riiA1 VAL 8 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 1riiA1 VAL 8 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 1riiA1 LEU 9 H 0.04 0.73 0.35 -0.55 8.37 8.95 1riiA1 LEU 9 HA 0.03 0.19 0.96 -0.75 4.35 4.78 1riiA1 LEU 9 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1riiA1 LEU 9 HB3 0.00 -0.07 -0.00 -0.04 1.64 1.53 1riiA1 LEU 9 HG 0.09 0.12 -0.11 -0.04 1.64 1.70 1riiA1 LEU 9 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.71 1riiA1 LEU 9 HD23 0.01 0.00 -0.26 -0.04 0.89 0.60 1riiA1 LEU 10 H 0.01 0.53 0.28 -0.55 8.37 8.65 1riiA1 LEU 10 HA 0.03 0.17 0.80 -0.75 4.35 4.59 1riiA1 LEU 10 HB2 0.02 0.06 -0.28 -0.04 1.64 1.40 1riiA1 LEU 10 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1riiA1 LEU 10 HG 0.01 -0.08 -0.48 -0.04 1.64 1.05 1riiA1 LEU 10 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.65 1riiA1 LEU 10 HD23 0.01 0.00 -0.18 -0.04 0.89 0.69 1riiA1 ARG 11 H 0.01 0.27 0.00 -0.55 8.46 8.19 1riiA1 ARG 11 HA -0.09 0.17 0.75 -0.75 4.34 4.42 1riiA1 ARG 11 HB2 -0.03 0.01 -0.13 -0.04 1.90 1.71 1riiA1 ARG 11 HB3 -0.03 0.13 0.03 -0.04 1.80 1.88 1riiA1 ARG 11 HG2 -0.25 0.21 -0.10 -0.04 1.67 1.49 1riiA1 ARG 11 HG3 -0.16 -0.22 -0.07 -0.04 1.67 1.18 1riiA1 ARG 11 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.03 1riiA1 ARG 11 HD3 -0.05 0.07 -0.35 -0.04 3.22 2.85 1riiA1 HIS 12 H -0.12 0.35 0.24 -0.55 8.41 8.33 1riiA1 HIS 12 HA -0.02 0.05 0.46 -0.75 4.63 4.37 1riiA1 HIS 12 HB2 -0.02 0.01 0.05 -0.04 3.26 3.27 1riiA1 HIS 12 HB3 -0.09 0.02 0.07 -0.04 3.20 3.15 1riiA1 HIS 12 HD2 -0.43 0.15 -0.05 -0.04 6.97 6.58 1riiA1 HIS 12 HE1 0.11 -0.07 -0.03 -0.04 7.75 7.71 1riiA1 GLY 13 H 0.13 0.11 0.13 -0.55 8.43 8.26 1riiA1 GLY 13 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 1riiA1 GLY 13 HA3 0.07 0.00 0.41 -0.51 4.01 3.98 1riiA1 GLU 14 H 0.07 0.13 0.11 -0.55 8.60 8.36 1riiA1 GLU 14 HA 0.10 0.09 0.31 -0.75 4.29 4.04 1riiA1 GLU 14 HB2 0.05 0.13 0.09 -0.04 2.09 2.32 1riiA1 GLU 14 HB3 0.05 -0.20 0.09 -0.04 1.99 1.90 1riiA1 GLU 14 HG2 0.07 0.03 -0.24 -0.04 2.34 2.16 1riiA1 GLU 14 HG3 0.06 0.09 -0.01 -0.04 2.34 2.44 1riiA1 SER 15 H 0.14 0.14 0.25 -0.55 8.46 8.45 1riiA1 SER 15 HA 0.06 0.16 1.12 -0.75 4.49 5.08 1riiA1 SER 15 HB2 0.02 0.24 0.10 -0.04 3.95 4.27 1riiA1 SER 15 HB3 0.11 0.12 0.09 -0.04 3.93 4.22 1riiA1 ASP 16 H 0.06 0.64 0.12 -0.55 8.40 8.68 1riiA1 ASP 16 HA 0.11 0.06 0.38 -0.75 4.63 4.43 1riiA1 ASP 16 HB2 0.14 -0.03 0.05 -0.04 2.71 2.82 1riiA1 ASP 16 HB3 0.19 0.07 0.01 -0.04 2.70 2.93 1riiA1 TRP 17 H 0.29 0.07 -0.28 -0.55 7.97 7.50 1riiA1 TRP 17 HA -0.01 0.17 0.63 -0.75 4.62 4.65 1riiA1 TRP 17 HB2 0.01 -0.06 0.02 -0.04 3.23 3.17 1riiA1 TRP 17 HB3 -0.02 0.18 -0.09 -0.04 3.23 3.27 1riiA1 TRP 17 HD1 0.00 -0.09 -0.38 -0.04 7.22 6.71 1riiA1 TRP 17 HE1 0.02 0.04 -0.07 -0.04 10.20 10.14 1riiA1 TRP 17 HE3 -0.04 0.01 -0.33 -0.04 7.59 7.18 1riiA1 TRP 17 HZ2 0.08 0.03 -0.04 -0.04 7.44 7.47 1riiA1 TRP 17 HZ3 -0.18 0.06 0.15 -0.04 7.13 7.12 1riiA1 TRP 17 HH2 -0.37 0.04 -0.03 -0.04 7.19 6.79 1riiA1 ASN 18 H 0.19 0.02 -0.12 -0.55 8.53 8.07 1riiA1 ASN 18 HA 0.08 0.14 0.57 -0.75 4.76 4.80 1riiA1 ASN 18 HB2 0.10 -0.01 0.18 -0.04 2.88 3.11 1riiA1 ASN 18 HB3 0.07 0.20 0.06 -0.04 2.79 3.07 1riiA1 ASN 18 HD21 0.18 0.00 0.05 -0.04 7.03 7.21 1riiA1 ASN 18 HD22 0.13 0.08 0.03 -0.04 7.74 7.95 1riiA1 ALA 19 H 0.09 0.39 -0.15 -0.55 8.40 8.18 1riiA1 ALA 19 HA 0.02 0.08 0.40 -0.75 4.34 4.10 1riiA1 ALA 19 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1riiA1 LEU 20 H 0.03 0.15 -0.36 -0.55 8.37 7.64 1riiA1 LEU 20 HA -0.06 0.20 0.87 -0.75 4.35 4.61 1riiA1 LEU 20 HB2 -0.24 -0.04 0.06 -0.04 1.64 1.38 1riiA1 LEU 20 HB3 -0.17 -0.02 0.14 -0.04 1.64 1.55 1riiA1 LEU 20 HG 0.03 0.11 0.02 -0.04 1.64 1.76 1riiA1 LEU 20 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1riiA1 LEU 20 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1riiA1 ASN 21 H -0.05 0.33 -0.50 -0.55 8.53 7.77 1riiA1 ASN 21 HA -0.09 0.09 0.36 -0.75 4.76 4.37 1riiA1 ASN 21 HB2 -0.08 0.07 -0.20 -0.04 2.88 2.62 1riiA1 ASN 21 HB3 -0.13 0.07 0.26 -0.04 2.79 2.96 1riiA1 ASN 21 HD21 -0.10 -0.01 0.12 -0.04 7.03 6.99 1riiA1 ASN 21 HD22 -0.10 0.03 0.13 -0.04 7.74 7.76 1riiA1 LEU 22 H -0.17 0.53 0.00 -0.55 8.37 8.19 1riiA1 LEU 22 HA -0.36 0.21 0.91 -0.75 4.35 4.36 1riiA1 LEU 22 HB2 -0.82 -0.13 -0.06 -0.04 1.64 0.59 1riiA1 LEU 22 HB3 -0.82 0.05 -0.17 -0.04 1.64 0.66 1riiA1 LEU 22 HG -0.56 -0.01 -0.26 -0.04 1.64 0.77 1riiA1 LEU 22 HD13 -1.40 -0.00 -0.08 -0.04 0.93 -0.59 1riiA1 LEU 22 HD23 -0.39 0.02 -0.33 -0.04 0.89 0.14 1riiA1 PHE 23 H -0.24 0.64 0.25 -0.55 8.34 8.44 1riiA1 PHE 23 HA -0.17 -0.00 0.53 -0.75 4.62 4.22 1riiA1 PHE 23 HB2 -0.27 0.31 0.18 -0.04 3.15 3.33 1riiA1 PHE 23 HB3 -0.56 -0.10 -0.18 -0.04 3.06 2.18 1riiA1 PHE 23 HD2 -0.61 0.03 0.00 -0.04 7.28 6.66 1riiA1 PHE 23 HE2 -0.16 0.01 -0.06 -0.04 7.38 7.13 1riiA1 PHE 23 HZ 0.03 0.02 -0.00 -0.04 7.32 7.33 1riiA1 THR 24 H 0.28 0.06 0.17 -0.55 8.28 8.24 1riiA1 THR 24 HA 0.53 0.19 0.88 -0.75 4.39 5.23 1riiA1 THR 24 HB 0.22 -0.06 0.17 -0.04 4.32 4.61 1riiA1 THR 24 HG23 -0.10 0.01 -0.09 -0.04 1.22 1.00 1riiA1 GLY 25 H 0.31 0.06 0.16 -0.55 8.43 8.41 1riiA1 GLY 25 HA2 0.21 0.29 0.37 -0.51 4.01 4.36 1riiA1 GLY 25 HA3 0.12 -0.16 0.51 -0.51 4.01 3.97 1riiA1 TRP 26 H 0.05 0.08 0.23 -0.55 7.97 7.78 1riiA1 TRP 26 HA -0.09 0.06 0.42 -0.75 4.62 4.26 1riiA1 TRP 26 HB2 -0.26 0.00 0.09 -0.04 3.23 3.03 1riiA1 TRP 26 HB3 -0.05 0.01 0.07 -0.04 3.23 3.22 1riiA1 TRP 26 HD1 -0.08 -0.08 -0.57 -0.04 7.22 6.44 1riiA1 TRP 26 HE1 0.05 0.30 -0.12 -0.04 10.20 10.38 1riiA1 TRP 26 HE3 -0.46 -0.03 -0.02 -0.04 7.59 7.05 1riiA1 TRP 26 HZ2 0.30 0.05 -0.04 -0.04 7.44 7.71 1riiA1 TRP 26 HZ3 -1.32 0.08 -0.06 -0.04 7.13 5.79 1riiA1 TRP 26 HH2 -0.38 0.00 -0.01 -0.04 7.19 6.77 1riiA1 VAL 27 H 0.03 0.45 -0.22 -0.55 8.24 7.95 1riiA1 VAL 27 HA -0.02 0.06 0.43 -0.75 4.13 3.84 1riiA1 VAL 27 HB -0.42 -0.02 0.11 -0.04 2.12 1.75 1riiA1 VAL 27 HG13 -0.74 -0.03 -0.14 -0.04 0.97 0.01 1riiA1 VAL 27 HG23 0.12 0.02 0.05 -0.04 0.95 1.11 1riiA1 ASP 28 H -0.10 0.17 0.13 -0.55 8.40 8.05 1riiA1 ASP 28 HA -0.12 0.07 0.45 -0.75 4.63 4.28 1riiA1 ASP 28 HB2 -0.03 0.11 0.17 -0.04 2.71 2.92 1riiA1 ASP 28 HB3 -0.07 0.02 0.24 -0.04 2.70 2.85 1riiA1 VAL 29 H -0.31 0.41 -0.06 -0.55 8.24 7.73 1riiA1 VAL 29 HA -0.26 0.09 0.44 -0.75 4.13 3.64 1riiA1 VAL 29 HB -0.28 -0.02 0.05 -0.04 2.12 1.83 1riiA1 VAL 29 HG13 -0.15 0.02 0.05 -0.04 0.97 0.85 1riiA1 VAL 29 HG23 -1.36 0.04 -0.11 -0.04 0.95 -0.52 1riiA1 GLY 30 H -0.09 0.12 0.16 -0.55 8.43 8.07 1riiA1 GLY 30 HA2 -0.06 0.11 0.52 -0.51 4.01 4.06 1riiA1 GLY 30 HA3 -0.04 0.12 0.34 -0.51 4.01 3.92 1riiA1 LEU 31 H -0.02 0.18 0.13 -0.55 8.37 8.12 1riiA1 LEU 31 HA 0.02 0.11 0.78 -0.75 4.35 4.50 1riiA1 LEU 31 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1riiA1 LEU 31 HB3 0.02 0.12 -0.12 -0.04 1.64 1.62 1riiA1 LEU 31 HG 0.04 -0.05 -0.21 -0.04 1.64 1.37 1riiA1 LEU 31 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.74 1riiA1 LEU 31 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 1riiA1 THR 32 H 0.05 0.59 0.26 -0.55 8.28 8.62 1riiA1 THR 32 HA 0.04 0.21 0.69 -0.75 4.39 4.57 1riiA1 THR 32 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 1riiA1 THR 32 HG23 0.06 0.02 -0.27 -0.04 1.22 0.99 1riiA1 ASP 33 H 0.03 0.23 0.15 -0.55 8.40 8.26 1riiA1 ASP 33 HA 0.02 0.13 0.45 -0.75 4.63 4.47 1riiA1 ASP 33 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1riiA1 ASP 33 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 1riiA1 LYS 34 H 0.03 0.09 -0.19 -0.55 8.42 7.79 1riiA1 LYS 34 HA 0.02 0.16 0.43 -0.75 4.32 4.18 1riiA1 LYS 34 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 1riiA1 LYS 34 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 1riiA1 LYS 34 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 1riiA1 LYS 34 HG3 0.03 -0.07 -0.43 -0.04 1.46 0.95 1riiA1 LYS 34 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1riiA1 LYS 34 HD3 0.02 0.08 -0.01 -0.04 1.68 1.72 1riiA1 LYS 34 HE2 0.02 -0.16 0.14 -0.04 2.99 2.95 1riiA1 LYS 34 HE3 0.02 0.02 0.06 -0.04 2.99 3.04 1riiA1 GLY 35 H 0.04 0.11 -0.25 -0.55 8.43 7.78 1riiA1 GLY 35 HA2 0.05 -0.03 0.54 -0.51 4.01 4.06 1riiA1 GLY 35 HA3 0.06 0.20 0.28 -0.51 4.01 4.04 1riiA1 GLN 36 H 0.03 0.60 -0.18 -0.55 8.47 8.37 1riiA1 GLN 36 HA 0.03 0.03 0.46 -0.75 4.36 4.13 1riiA1 GLN 36 HB2 0.02 0.11 0.13 -0.04 2.15 2.37 1riiA1 GLN 36 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 1riiA1 GLN 36 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1riiA1 GLN 36 HG3 0.02 0.04 -0.14 -0.04 2.39 2.27 1riiA1 GLN 36 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1riiA1 GLN 36 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1riiA1 ALA 37 H 0.02 0.42 -0.18 -0.55 8.40 8.12 1riiA1 ALA 37 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1riiA1 ALA 37 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1riiA1 GLU 38 H 0.03 0.45 -0.17 -0.55 8.60 8.36 1riiA1 GLU 38 HA 0.02 0.06 0.48 -0.75 4.29 4.09 1riiA1 GLU 38 HB2 0.03 0.06 0.19 -0.04 2.09 2.32 1riiA1 GLU 38 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 1riiA1 GLU 38 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1riiA1 GLU 38 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 1riiA1 ALA 39 H 0.03 0.40 -0.26 -0.55 8.40 8.02 1riiA1 ALA 39 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1riiA1 ALA 39 HB3 0.03 0.06 0.17 -0.04 1.41 1.63 1riiA1 VAL 40 H 0.02 0.45 -0.13 -0.55 8.24 8.03 1riiA1 VAL 40 HA 0.01 0.11 0.37 -0.75 4.13 3.86 1riiA1 VAL 40 HB 0.02 0.12 0.16 -0.04 2.12 2.37 1riiA1 VAL 40 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1riiA1 VAL 40 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 1riiA1 ARG 41 H 0.02 0.43 -0.25 -0.55 8.46 8.10 1riiA1 ARG 41 HA 0.02 0.00 0.43 -0.75 4.34 4.04 1riiA1 ARG 41 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1riiA1 ARG 41 HB3 0.02 0.13 0.18 -0.04 1.80 2.08 1riiA1 ARG 41 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1riiA1 ARG 41 HG3 0.02 0.02 -0.13 -0.04 1.67 1.55 1riiA1 ARG 41 HD2 0.02 -0.03 0.14 -0.04 3.22 3.31 1riiA1 ARG 41 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1riiA1 SER 42 H 0.02 0.44 -0.15 -0.55 8.46 8.22 1riiA1 SER 42 HA 0.02 0.06 0.52 -0.75 4.49 4.34 1riiA1 SER 42 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 1riiA1 SER 42 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.80 1riiA1 GLY 43 H 0.01 0.45 -0.14 -0.55 8.43 8.21 1riiA1 GLY 43 HA2 -0.00 0.01 0.44 -0.51 4.01 3.94 1riiA1 GLY 43 HA3 -0.01 0.14 0.41 -0.51 4.01 4.04 1riiA1 GLU 44 H 0.02 0.40 -0.14 -0.55 8.60 8.33 1riiA1 GLU 44 HA 0.02 0.08 0.38 -0.75 4.29 4.01 1riiA1 GLU 44 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 1riiA1 GLU 44 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.91 1riiA1 GLU 44 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1riiA1 GLU 44 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1riiA1 LEU 45 H 0.04 0.51 -0.18 -0.55 8.37 8.19 1riiA1 LEU 45 HA 0.13 -0.01 0.36 -0.75 4.35 4.07 1riiA1 LEU 45 HB2 0.05 0.15 0.21 -0.04 1.64 2.01 1riiA1 LEU 45 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.61 1riiA1 LEU 45 HG 0.05 0.08 0.07 -0.04 1.64 1.80 1riiA1 LEU 45 HD13 0.03 -0.03 0.00 -0.04 0.93 0.90 1riiA1 LEU 45 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1riiA1 ILE 46 H 0.04 0.58 -0.08 -0.55 8.25 8.24 1riiA1 ILE 46 HA 0.05 0.00 0.39 -0.75 4.18 3.87 1riiA1 ILE 46 HB 0.01 0.11 0.12 -0.04 1.89 2.09 1riiA1 ILE 46 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 1riiA1 ILE 46 HG13 0.01 -0.03 0.02 -0.04 1.21 1.18 1riiA1 ILE 46 HG23 0.00 0.02 -0.27 -0.04 0.93 0.64 1riiA1 ILE 46 HD13 -0.00 -0.03 -0.15 -0.04 0.88 0.66 1riiA1 ALA 47 H 0.03 0.51 -0.30 -0.55 8.40 8.10 1riiA1 ALA 47 HA 0.03 0.01 0.52 -0.75 4.34 4.15 1riiA1 ALA 47 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1riiA1 GLU 48 H 0.05 0.81 0.09 -0.55 8.60 9.00 1riiA1 GLU 48 HA -0.02 0.00 0.50 -0.75 4.29 4.01 1riiA1 GLU 48 HB2 0.01 0.05 0.12 -0.04 2.09 2.24 1riiA1 GLU 48 HB3 -0.10 -0.08 0.09 -0.04 1.99 1.86 1riiA1 GLU 48 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1riiA1 GLU 48 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 1riiA1 HIS 49 H 0.15 0.41 -0.59 -0.55 8.41 7.83 1riiA1 HIS 49 HA 0.01 0.13 0.79 -0.75 4.63 4.80 1riiA1 HIS 49 HB2 0.01 0.11 0.05 -0.04 3.26 3.39 1riiA1 HIS 49 HB3 0.01 -0.05 0.13 -0.04 3.20 3.24 1riiA1 HIS 49 HD2 0.01 0.10 0.02 -0.04 6.97 7.06 1riiA1 HIS 49 HE1 0.01 -0.04 0.06 -0.04 7.75 7.73 1riiA1 ASP 50 H 0.03 0.41 -0.49 -0.55 8.40 7.80 1riiA1 ASP 50 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1riiA1 ASP 50 HB2 0.02 -0.02 -0.05 -0.04 2.71 2.63 1riiA1 ASP 50 HB3 0.03 -0.05 0.25 -0.04 2.70 2.89 1riiA1 LEU 51 H 0.05 0.65 -0.18 -0.55 8.37 8.35 1riiA1 LEU 51 HA 0.03 0.19 0.91 -0.75 4.35 4.73 1riiA1 LEU 51 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 1riiA1 LEU 51 HB3 0.02 -0.10 0.15 -0.04 1.64 1.66 1riiA1 LEU 51 HG 0.04 0.16 -0.11 -0.04 1.64 1.69 1riiA1 LEU 51 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 1riiA1 LEU 51 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1riiA1 LEU 52 H 0.02 0.14 -0.34 -0.55 8.37 7.64 1riiA1 LEU 52 HA -0.02 0.08 0.28 -0.75 4.35 3.94 1riiA1 LEU 52 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 1riiA1 LEU 52 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 1riiA1 LEU 52 HG 0.02 -0.09 -0.03 -0.04 1.64 1.51 1riiA1 LEU 52 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 1riiA1 LEU 52 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 1riiA1 PRO 53 HA -0.04 0.06 0.34 -0.51 4.44 4.30 1riiA1 PRO 53 HB2 -0.10 0.01 -0.11 -0.04 2.28 2.03 1riiA1 PRO 53 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.88 1riiA1 PRO 53 HG2 -0.14 0.01 -0.02 -0.04 2.03 1.84 1riiA1 PRO 53 HG3 -0.06 -0.04 -0.02 -0.04 2.03 1.87 1riiA1 PRO 53 HD2 -0.08 0.04 0.12 -0.04 3.68 3.72 1riiA1 PRO 53 HD3 -0.04 0.26 0.18 -0.04 3.65 4.01 1riiA1 ASP 54 H -0.04 0.73 0.41 -0.55 8.40 8.95 1riiA1 ASP 54 HA -0.13 0.15 0.88 -0.75 4.63 4.78 1riiA1 ASP 54 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 1riiA1 ASP 54 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1riiA1 VAL 55 H -0.07 0.28 0.26 -0.55 8.24 8.16 1riiA1 VAL 55 HA -0.16 0.29 0.64 -0.75 4.13 4.15 1riiA1 VAL 55 HB -0.07 0.09 -0.16 -0.04 2.12 1.94 1riiA1 VAL 55 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1riiA1 VAL 55 HG23 -0.35 0.00 -0.16 -0.04 0.95 0.39 1riiA1 LEU 56 H -0.24 0.65 0.30 -0.55 8.37 8.53 1riiA1 LEU 56 HA -0.07 0.30 1.14 -0.75 4.35 4.96 1riiA1 LEU 56 HB2 -0.10 0.02 -0.05 -0.04 1.64 1.46 1riiA1 LEU 56 HB3 -0.13 0.10 0.08 -0.04 1.64 1.65 1riiA1 LEU 56 HG -0.05 -0.07 -0.46 -0.04 1.64 1.02 1riiA1 LEU 56 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1riiA1 LEU 56 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1riiA1 TYR 57 H 0.13 0.69 0.41 -0.55 8.29 8.97 1riiA1 TYR 57 HA 0.06 0.41 1.02 -0.75 4.56 5.30 1riiA1 TYR 57 HB2 0.11 -0.05 0.11 -0.04 3.06 3.19 1riiA1 TYR 57 HB3 0.17 -0.04 0.00 -0.04 2.98 3.07 1riiA1 TYR 57 HD2 0.17 0.02 -0.14 -0.04 7.15 7.16 1riiA1 TYR 57 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 1riiA1 THR 58 H 0.11 0.51 0.42 -0.55 8.28 8.77 1riiA1 THR 58 HA 0.06 0.34 0.97 -0.75 4.39 5.00 1riiA1 THR 58 HB 0.01 -0.12 0.10 -0.04 4.32 4.26 1riiA1 THR 58 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 1riiA1 SER 59 H 0.04 0.19 0.18 -0.55 8.46 8.33 1riiA1 SER 59 HA -0.02 0.36 0.70 -0.75 4.49 4.78 1riiA1 SER 59 HB2 0.03 -0.11 0.02 -0.04 3.95 3.85 1riiA1 SER 59 HB3 0.19 0.25 -0.17 -0.04 3.93 4.16 1riiA1 LEU 60 H -0.05 0.15 0.01 -0.55 8.37 7.93 1riiA1 LEU 60 HA -0.03 0.26 0.72 -0.75 4.35 4.54 1riiA1 LEU 60 HB2 -0.07 0.00 -0.00 -0.04 1.64 1.53 1riiA1 LEU 60 HB3 -0.10 0.04 0.11 -0.04 1.64 1.65 1riiA1 LEU 60 HG 0.03 -0.09 -0.37 -0.04 1.64 1.17 1riiA1 LEU 60 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 1riiA1 LEU 60 HD23 -0.02 0.04 -0.36 -0.04 0.89 0.51 1riiA1 LEU 61 H 0.03 0.03 -0.33 -0.55 8.37 7.55 1riiA1 LEU 61 HA -0.06 0.22 0.64 -0.75 4.35 4.40 1riiA1 LEU 61 HB2 0.13 -0.08 0.09 -0.04 1.64 1.73 1riiA1 LEU 61 HB3 -0.04 0.06 0.02 -0.04 1.64 1.63 1riiA1 LEU 61 HG -0.18 -0.16 -0.05 -0.04 1.64 1.21 1riiA1 LEU 61 HD13 -0.48 0.02 0.03 -0.04 0.93 0.46 1riiA1 LEU 61 HD23 -0.13 0.07 -0.14 -0.04 0.89 0.65 1riiA1 ARG 62 H -0.06 0.28 0.12 -0.55 8.46 8.24 1riiA1 ARG 62 HA -0.05 0.08 0.23 -0.75 4.34 3.84 1riiA1 ARG 62 HB2 -0.06 -0.02 0.02 -0.04 1.90 1.80 1riiA1 ARG 62 HB3 -0.06 0.09 0.08 -0.04 1.80 1.87 1riiA1 ARG 62 HG2 -0.08 0.11 -0.07 -0.04 1.67 1.59 1riiA1 ARG 62 HG3 -0.09 0.11 -0.25 -0.04 1.67 1.40 1riiA1 ARG 62 HD2 -0.07 0.07 -0.19 -0.04 3.22 2.98 1riiA1 ARG 62 HD3 -0.06 -0.15 -0.13 -0.04 3.22 2.84 1riiA1 ARG 63 H -0.10 0.17 -0.28 -0.55 8.46 7.70 1riiA1 ARG 63 HA -0.11 0.02 0.38 -0.75 4.34 3.87 1riiA1 ARG 63 HB2 -0.45 0.02 -0.07 -0.04 1.90 1.36 1riiA1 ARG 63 HB3 -0.19 0.16 -0.03 -0.04 1.80 1.70 1riiA1 ARG 63 HG2 -0.11 -0.13 -0.05 -0.04 1.67 1.34 1riiA1 ARG 63 HG3 -0.80 0.01 -0.15 -0.04 1.67 0.70 1riiA1 ARG 63 HD2 -0.23 -0.03 -0.05 -0.04 3.22 2.88 1riiA1 ARG 63 HD3 -0.12 0.11 0.00 -0.04 3.22 3.17 1riiA1 ALA 64 H -0.08 0.22 -0.24 -0.55 8.40 7.75 1riiA1 ALA 64 HA -0.09 0.10 0.65 -0.75 4.34 4.26 1riiA1 ALA 64 HB3 -0.20 0.05 0.01 -0.04 1.41 1.23 1riiA1 ILE 65 H -0.03 0.40 -0.09 -0.55 8.25 7.98 1riiA1 ILE 65 HA -0.01 0.10 0.26 -0.75 4.18 3.77 1riiA1 ILE 65 HB -0.03 -0.06 0.02 -0.04 1.89 1.78 1riiA1 ILE 65 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.40 1riiA1 ILE 65 HG13 -0.01 -0.03 -0.19 -0.04 1.21 0.94 1riiA1 ILE 65 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1riiA1 ILE 65 HD13 -0.03 -0.01 -0.31 -0.04 0.88 0.48 1riiA1 THR 66 H -0.03 0.64 -0.10 -0.55 8.28 8.24 1riiA1 THR 66 HA 0.02 0.07 0.50 -0.75 4.39 4.22 1riiA1 THR 66 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1riiA1 THR 66 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1riiA1 THR 67 H -0.01 0.31 -0.32 -0.55 8.28 7.72 1riiA1 THR 67 HA 0.03 -0.02 0.48 -0.75 4.39 4.12 1riiA1 THR 67 HB 0.01 0.13 0.18 -0.04 4.32 4.59 1riiA1 THR 67 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 1riiA1 ALA 68 H 0.01 0.62 -0.25 -0.55 8.40 8.23 1riiA1 ALA 68 HA -0.00 0.01 0.36 -0.75 4.34 3.96 1riiA1 ALA 68 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 1riiA1 HIS 69 H 0.11 0.51 -0.08 -0.55 8.41 8.40 1riiA1 HIS 69 HA -0.03 0.07 0.36 -0.75 4.63 4.28 1riiA1 HIS 69 HB2 -0.02 0.03 0.09 -0.04 3.26 3.32 1riiA1 HIS 69 HB3 -0.01 0.04 0.18 -0.04 3.20 3.36 1riiA1 HIS 69 HD2 -0.00 -0.02 -0.19 -0.04 6.97 6.71 1riiA1 HIS 69 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1riiA1 LEU 70 H 0.09 0.56 -0.24 -0.55 8.37 8.24 1riiA1 LEU 70 HA -0.01 0.01 0.32 -0.75 4.35 3.91 1riiA1 LEU 70 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 1riiA1 LEU 70 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.52 1riiA1 LEU 70 HG 0.14 0.10 0.04 -0.04 1.64 1.88 1riiA1 LEU 70 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1riiA1 LEU 70 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1riiA1 ALA 71 H -0.01 0.54 -0.19 -0.55 8.40 8.19 1riiA1 ALA 71 HA -0.01 0.03 0.58 -0.75 4.34 4.18 1riiA1 ALA 71 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1riiA1 LEU 72 H -0.07 0.73 -0.11 -0.55 8.37 8.37 1riiA1 LEU 72 HA -0.09 0.06 0.32 -0.75 4.35 3.89 1riiA1 LEU 72 HB2 -0.14 0.07 0.00 -0.04 1.64 1.54 1riiA1 LEU 72 HB3 -0.16 -0.08 -0.44 -0.04 1.64 0.92 1riiA1 LEU 72 HG -0.08 0.07 -0.02 -0.04 1.64 1.57 1riiA1 LEU 72 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.65 1riiA1 LEU 72 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.62 1riiA1 ASP 73 H -0.17 0.56 -0.30 -0.55 8.40 7.94 1riiA1 ASP 73 HA -0.10 -0.05 0.46 -0.75 4.63 4.19 1riiA1 ASP 73 HB2 -0.33 0.10 0.12 -0.04 2.71 2.55 1riiA1 ASP 73 HB3 -0.10 0.05 0.09 -0.04 2.70 2.69 1riiA1 SER 74 H -0.05 0.51 -0.12 -0.55 8.46 8.25 1riiA1 SER 74 HA -0.01 0.05 0.56 -0.75 4.49 4.34 1riiA1 SER 74 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1riiA1 SER 74 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.95 1riiA1 ALA 75 H -0.03 0.44 -0.27 -0.55 8.40 7.99 1riiA1 ALA 75 HA -0.00 0.10 0.53 -0.75 4.34 4.21 1riiA1 ALA 75 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1riiA1 ASP 76 H -0.02 0.27 -0.66 -0.55 8.40 7.45 1riiA1 ASP 76 HA 0.03 -0.01 0.34 -0.75 4.63 4.23 1riiA1 ASP 76 HB2 0.04 0.02 -0.20 -0.04 2.71 2.53 1riiA1 ASP 76 HB3 0.07 0.14 0.16 -0.04 2.70 3.03 1riiA1 ARG 77 H -0.09 0.53 -0.13 -0.55 8.46 8.21 1riiA1 ARG 77 HA -0.43 0.15 0.69 -0.75 4.34 3.99 1riiA1 ARG 77 HB2 -0.20 -0.04 -0.03 -0.04 1.90 1.59 1riiA1 ARG 77 HB3 -0.45 0.02 0.12 -0.04 1.80 1.45 1riiA1 ARG 77 HG2 -0.06 0.16 -0.33 -0.04 1.67 1.40 1riiA1 ARG 77 HG3 -0.10 -0.03 -0.11 -0.04 1.67 1.38 1riiA1 ARG 77 HD2 -0.21 0.26 -0.10 -0.04 3.22 3.13 1riiA1 ARG 77 HD3 -0.61 -0.09 0.02 -0.04 3.22 2.50 1riiA1 LEU 78 H -0.06 0.17 -0.16 -0.55 8.37 7.78 1riiA1 LEU 78 HA -0.14 0.06 0.22 -0.75 4.35 3.73 1riiA1 LEU 78 HB2 -0.02 0.00 0.01 -0.04 1.64 1.59 1riiA1 LEU 78 HB3 0.05 0.03 -0.12 -0.04 1.64 1.55 1riiA1 LEU 78 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 1riiA1 LEU 78 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.51 1riiA1 LEU 78 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.69 1riiA1 TRP 79 H -0.22 0.05 -0.45 -0.55 7.97 6.80 1riiA1 TRP 79 HA -0.01 0.07 0.26 -0.75 4.62 4.19 1riiA1 TRP 79 HB2 -0.01 -0.00 0.06 -0.04 3.23 3.24 1riiA1 TRP 79 HB3 -0.01 -0.06 -0.01 -0.04 3.23 3.11 1riiA1 TRP 79 HD1 -0.01 -0.07 -0.07 -0.04 7.22 7.02 1riiA1 TRP 79 HE1 -0.01 0.15 0.06 -0.04 10.20 10.36 1riiA1 TRP 79 HE3 -0.01 -0.02 -0.30 -0.04 7.59 7.21 1riiA1 TRP 79 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.42 1riiA1 TRP 79 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 1riiA1 TRP 79 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.14 1riiA1 ILE 80 H -0.56 0.28 -0.53 -0.55 8.25 6.88 1riiA1 ILE 80 HA -0.24 0.06 0.34 -0.75 4.18 3.58 1riiA1 ILE 80 HB -0.33 0.18 -0.11 -0.04 1.89 1.60 1riiA1 ILE 80 HG12 -0.36 0.22 -0.06 -0.04 1.49 1.24 1riiA1 ILE 80 HG13 -0.22 -0.01 -0.37 -0.04 1.21 0.57 1riiA1 ILE 80 HG23 -1.10 0.02 -0.06 -0.04 0.93 -0.25 1riiA1 ILE 80 HD13 -0.23 -0.04 -0.38 -0.04 0.88 0.18 1riiA1 PRO 81 HA -0.03 0.04 0.53 -0.51 4.44 4.47 1riiA1 PRO 81 HB2 -0.08 -0.03 0.01 -0.04 2.28 2.14 1riiA1 PRO 81 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1riiA1 PRO 81 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1riiA1 PRO 81 HG3 0.05 0.01 0.12 -0.04 2.03 2.17 1riiA1 PRO 81 HD2 -0.10 0.36 0.34 -0.04 3.68 4.25 1riiA1 PRO 81 HD3 0.01 0.09 0.27 -0.04 3.65 3.98 1riiA1 VAL 82 H -0.06 0.20 0.25 -0.55 8.24 8.08 1riiA1 VAL 82 HA -0.20 0.33 0.98 -0.75 4.13 4.48 1riiA1 VAL 82 HB -0.09 0.04 -0.03 -0.04 2.12 1.99 1riiA1 VAL 82 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 1riiA1 VAL 82 HG23 -0.04 -0.03 -0.23 -0.04 0.95 0.60 1riiA1 ARG 83 H -0.24 0.74 0.42 -0.55 8.46 8.84 1riiA1 ARG 83 HA 0.01 0.09 0.73 -0.75 4.34 4.42 1riiA1 ARG 83 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 1riiA1 ARG 83 HB3 0.21 -0.01 0.06 -0.04 1.80 2.03 1riiA1 ARG 83 HG2 -0.13 -0.03 -0.47 -0.04 1.67 1.00 1riiA1 ARG 83 HG3 0.05 -0.00 -0.08 -0.04 1.67 1.60 1riiA1 ARG 83 HD2 0.07 -0.06 0.08 -0.04 3.22 3.27 1riiA1 ARG 83 HD3 0.00 0.22 0.22 -0.04 3.22 3.61 1riiA1 ARG 84 H 0.06 0.21 0.17 -0.55 8.46 8.35 1riiA1 ARG 84 HA 0.04 0.30 1.02 -0.75 4.34 4.95 1riiA1 ARG 84 HB2 0.00 -0.06 -0.09 -0.04 1.90 1.71 1riiA1 ARG 84 HB3 -0.00 0.16 -0.15 -0.04 1.80 1.76 1riiA1 ARG 84 HG2 0.00 0.03 -0.37 -0.04 1.67 1.29 1riiA1 ARG 84 HG3 0.00 -0.00 -0.12 -0.04 1.67 1.51 1riiA1 ARG 84 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.05 1riiA1 ARG 84 HD3 -0.01 0.06 -0.09 -0.04 3.22 3.14 1riiA1 SER 85 H -0.08 0.61 0.29 -0.55 8.46 8.73 1riiA1 SER 85 HA -0.07 0.19 0.78 -0.75 4.49 4.63 1riiA1 SER 85 HB2 -0.69 0.19 -0.17 -0.04 3.95 3.23 1riiA1 SER 85 HB3 -0.89 0.02 -0.04 -0.04 3.93 2.98 1riiA1 TRP 86 H 0.23 0.29 0.14 -0.55 7.97 8.08 1riiA1 TRP 86 HA -0.17 -0.05 0.53 -0.75 4.62 4.18 1riiA1 TRP 86 HB2 -0.11 0.02 0.09 -0.04 3.23 3.19 1riiA1 TRP 86 HB3 0.07 0.07 0.13 -0.04 3.23 3.46 1riiA1 TRP 86 HD1 0.03 0.01 0.07 -0.04 7.22 7.30 1riiA1 TRP 86 HE1 0.06 0.06 -0.01 -0.04 10.20 10.27 1riiA1 TRP 86 HE3 0.14 -0.07 -0.13 -0.04 7.59 7.49 1riiA1 TRP 86 HZ2 0.07 0.04 0.00 -0.04 7.44 7.52 1riiA1 TRP 86 HZ3 0.28 -0.01 -0.05 -0.04 7.13 7.31 1riiA1 TRP 86 HH2 0.09 0.02 -0.00 -0.04 7.19 7.26 1riiA1 ARG 87 H -0.80 0.09 -0.31 -0.55 8.46 6.88 1riiA1 ARG 87 HA -0.94 0.12 0.29 -0.75 4.34 3.06 1riiA1 ARG 87 HB2 -0.65 -0.07 0.04 -0.04 1.90 1.18 1riiA1 ARG 87 HB3 -0.44 0.16 0.18 -0.04 1.80 1.66 1riiA1 ARG 87 HG2 -1.56 0.07 0.05 -0.04 1.67 0.19 1riiA1 ARG 87 HG3 -1.76 -0.19 0.03 -0.04 1.67 -0.28 1riiA1 ARG 87 HD2 -0.23 -0.08 0.02 -0.04 3.22 2.89 1riiA1 ARG 87 HD3 -0.27 0.18 0.10 -0.04 3.22 3.19 1riiA1 LEU 88 H -0.20 0.30 -0.57 -0.55 8.37 7.35 1riiA1 LEU 88 HA 0.05 0.18 0.67 -0.75 4.35 4.49 1riiA1 LEU 88 HB2 -0.04 0.17 -0.09 -0.04 1.64 1.63 1riiA1 LEU 88 HB3 0.05 -0.14 -0.06 -0.04 1.64 1.44 1riiA1 LEU 88 HG 0.20 -0.01 -0.14 -0.04 1.64 1.66 1riiA1 LEU 88 HD13 0.06 0.03 -0.35 -0.04 0.93 0.63 1riiA1 LEU 88 HD23 0.15 0.04 -0.29 -0.04 0.89 0.75 1riiA1 ASN 89 H -0.11 0.55 -0.17 -0.55 8.53 8.26 1riiA1 ASN 89 HA -0.18 -0.17 0.43 -0.75 4.76 4.08 1riiA1 ASN 89 HB2 -0.27 0.21 0.12 -0.04 2.88 2.90 1riiA1 ASN 89 HB3 -0.68 0.10 -0.01 -0.04 2.79 2.16 1riiA1 ASN 89 HD21 -0.57 -0.03 0.01 -0.04 7.03 6.39 1riiA1 ASN 89 HD22 -2.77 0.07 0.02 -0.04 7.74 5.02 1riiA1 GLU 90 H -0.70 0.01 0.13 -0.55 8.60 7.50 1riiA1 GLU 90 HA -0.01 -0.15 0.47 -0.75 4.29 3.85 1riiA1 GLU 90 HB2 -0.37 -0.07 0.14 -0.04 2.09 1.75 1riiA1 GLU 90 HB3 -0.11 0.13 -0.07 -0.04 1.99 1.90 1riiA1 GLU 90 HG2 0.12 -0.03 0.10 -0.04 2.34 2.48 1riiA1 GLU 90 HG3 0.09 0.35 -0.03 -0.04 2.34 2.71 1riiA1 ARG 91 H 0.04 -0.04 0.09 -0.55 8.46 7.99 1riiA1 ARG 91 HA 0.13 0.10 0.41 -0.75 4.34 4.23 1riiA1 ARG 91 HB2 -0.06 0.00 -0.02 -0.04 1.90 1.78 1riiA1 ARG 91 HB3 -0.13 -0.10 0.06 -0.04 1.80 1.59 1riiA1 ARG 91 HG2 -0.14 0.04 -0.20 -0.04 1.67 1.33 1riiA1 ARG 91 HG3 -0.19 0.04 -0.25 -0.04 1.67 1.23 1riiA1 ARG 91 HD2 -0.59 -0.31 -0.70 -0.04 3.22 1.58 1riiA1 ARG 91 HD3 -0.57 0.23 -0.11 -0.04 3.22 2.73 1riiA1 HIS 92 H 0.03 0.14 0.05 -0.55 8.41 8.08 1riiA1 HIS 92 HA -0.26 -0.07 0.55 -0.75 4.63 4.10 1riiA1 HIS 92 HB2 -1.42 0.11 0.01 -0.04 3.26 1.92 1riiA1 HIS 92 HB3 -0.52 -0.07 -0.10 -0.04 3.20 2.47 1riiA1 HIS 92 HD2 -1.75 0.05 -0.01 -0.04 6.97 5.21 1riiA1 HIS 92 HE1 -0.18 0.09 -0.04 -0.04 7.75 7.57 1riiA1 TYR 93 H -0.15 0.05 0.13 -0.55 8.29 7.78 1riiA1 TYR 93 HA -0.13 0.31 0.68 -0.75 4.56 4.67 1riiA1 TYR 93 HB2 -0.07 -0.10 -0.08 -0.04 3.06 2.77 1riiA1 TYR 93 HB3 -0.19 -0.02 -0.12 -0.04 2.98 2.61 1riiA1 TYR 93 HD2 -0.17 -0.11 0.03 -0.04 7.15 6.86 1riiA1 TYR 93 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 1riiA1 GLY 94 H 0.51 -0.04 -0.33 -0.55 8.43 8.03 1riiA1 GLY 94 HA2 0.04 0.37 0.50 -0.51 4.01 4.40 1riiA1 GLY 94 HA3 -0.10 0.27 0.35 -0.51 4.01 4.02 1riiA1 ALA 95 H -0.16 0.73 0.02 -0.55 8.40 8.45 1riiA1 ALA 95 HA -0.04 -0.04 0.31 -0.75 4.34 3.82 1riiA1 ALA 95 HB3 -0.13 0.06 -0.06 -0.04 1.41 1.24 1riiA1 LEU 96 H -0.28 0.38 -0.53 -0.55 8.37 7.40 1riiA1 LEU 96 HA -0.34 0.07 0.61 -0.75 4.35 3.94 1riiA1 LEU 96 HB2 -0.56 0.30 0.07 -0.04 1.64 1.40 1riiA1 LEU 96 HB3 -1.47 -0.13 0.02 -0.04 1.64 0.01 1riiA1 LEU 96 HG -0.98 0.01 -0.01 -0.04 1.64 0.62 1riiA1 LEU 96 HD13 -1.16 -0.00 -0.01 -0.04 0.93 -0.28 1riiA1 LEU 96 HD23 -0.83 -0.00 -0.04 -0.04 0.89 -0.02 1riiA1 GLN 97 H -0.06 0.54 -0.30 -0.55 8.47 8.11 1riiA1 GLN 97 HA 0.08 0.00 0.23 -0.75 4.36 3.91 1riiA1 GLN 97 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 1riiA1 GLN 97 HB3 0.15 0.03 0.02 -0.04 2.02 2.17 1riiA1 GLN 97 HG2 0.07 -0.06 -0.27 -0.04 2.40 2.10 1riiA1 GLN 97 HG3 -0.04 0.06 -0.14 -0.04 2.39 2.23 1riiA1 GLN 97 HE21 -0.24 -0.14 0.08 -0.04 6.97 6.62 1riiA1 GLN 97 HE22 0.02 0.42 0.14 -0.04 7.69 8.23 1riiA1 GLY 98 H 0.01 0.59 0.30 -0.55 8.43 8.78 1riiA1 GLY 98 HA2 -1.06 -0.06 0.34 -0.51 4.01 2.72 1riiA1 GLY 98 HA3 -1.46 0.11 0.65 -0.51 4.01 2.79 1riiA1 LEU 99 H -0.11 0.46 -0.16 -0.55 8.37 8.01 1riiA1 LEU 99 HA -0.13 0.10 0.73 -0.75 4.35 4.30 1riiA1 LEU 99 HB2 0.15 0.08 0.07 -0.04 1.64 1.89 1riiA1 LEU 99 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 1riiA1 LEU 99 HG 0.00 -0.04 -0.05 -0.04 1.64 1.51 1riiA1 LEU 99 HD13 -0.06 -0.05 -0.27 -0.04 0.93 0.51 1riiA1 LEU 99 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1riiA1 ASP 100 H -0.08 0.13 0.19 -0.55 8.40 8.08 1riiA1 ASP 100 HA -0.25 0.30 0.74 -0.75 4.63 4.67 1riiA1 ASP 100 HB2 -0.15 0.13 0.13 -0.04 2.71 2.78 1riiA1 ASP 100 HB3 -0.08 -0.06 0.22 -0.04 2.70 2.75 1riiA1 LYS 101 H -0.32 0.73 0.41 -0.55 8.42 8.68 1riiA1 LYS 101 HA -0.28 0.08 0.39 -0.75 4.32 3.76 1riiA1 LYS 101 HB2 -0.20 0.01 0.18 -0.04 1.87 1.82 1riiA1 LYS 101 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1riiA1 LYS 101 HG2 -1.48 -0.01 -0.03 -0.04 1.46 -0.10 1riiA1 LYS 101 HG3 -0.95 0.02 -0.04 -0.04 1.46 0.45 1riiA1 LYS 101 HD2 -0.29 0.01 -0.34 -0.04 1.69 1.03 1riiA1 LYS 101 HD3 -0.19 0.02 -0.05 -0.04 1.68 1.41 1riiA1 LYS 101 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1riiA1 LYS 101 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1riiA1 ALA 102 H -0.12 0.19 0.04 -0.55 8.40 7.96 1riiA1 ALA 102 HA -0.18 0.11 0.55 -0.75 4.34 4.06 1riiA1 ALA 102 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1riiA1 GLU 103 H -0.04 0.09 -0.19 -0.55 8.60 7.91 1riiA1 GLU 103 HA -0.00 0.05 0.34 -0.75 4.29 3.93 1riiA1 GLU 103 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 1riiA1 GLU 103 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1riiA1 GLU 103 HG2 -0.01 0.01 0.06 -0.04 2.34 2.35 1riiA1 GLU 103 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.33 1riiA1 THR 104 H 0.11 0.39 -0.38 -0.55 8.28 7.85 1riiA1 THR 104 HA 0.33 0.02 0.46 -0.75 4.39 4.45 1riiA1 THR 104 HB 0.47 0.07 0.15 -0.04 4.32 4.97 1riiA1 THR 104 HG23 0.51 -0.01 -0.10 -0.04 1.22 1.58 1riiA1 LYS 105 H 0.04 0.57 -0.05 -0.55 8.42 8.42 1riiA1 LYS 105 HA 0.08 0.05 0.50 -0.75 4.32 4.19 1riiA1 LYS 105 HB2 -1.07 0.03 0.15 -0.04 1.87 0.93 1riiA1 LYS 105 HB3 -0.29 0.11 0.26 -0.04 1.79 1.83 1riiA1 LYS 105 HG2 -0.21 -0.01 -0.17 -0.04 1.46 1.04 1riiA1 LYS 105 HG3 -0.23 -0.06 -0.10 -0.04 1.46 1.02 1riiA1 LYS 105 HD2 -0.75 -0.01 -0.01 -0.04 1.69 0.88 1riiA1 LYS 105 HD3 -0.65 0.00 -0.01 -0.04 1.68 0.98 1riiA1 LYS 105 HE2 -0.15 -0.02 -0.05 -0.04 2.99 2.74 1riiA1 LYS 105 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.78 1riiA1 ALA 106 H -0.01 0.60 -0.10 -0.55 8.40 8.35 1riiA1 ALA 106 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 1riiA1 ALA 106 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1riiA1 ARG 107 H 0.09 0.35 -0.21 -0.55 8.46 8.14 1riiA1 ARG 107 HA -0.04 0.03 0.39 -0.75 4.34 3.96 1riiA1 ARG 107 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1riiA1 ARG 107 HB3 0.15 0.10 0.18 -0.04 1.80 2.20 1riiA1 ARG 107 HG2 -0.70 0.03 -0.33 -0.04 1.67 0.63 1riiA1 ARG 107 HG3 -0.25 -0.04 -0.01 -0.04 1.67 1.34 1riiA1 ARG 107 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1riiA1 ARG 107 HD3 0.22 0.00 -0.01 -0.04 3.22 3.39 1riiA1 TYR 108 H 0.28 0.45 -0.07 -0.55 8.29 8.40 1riiA1 TYR 108 HA 0.05 0.14 0.80 -0.75 4.56 4.80 1riiA1 TYR 108 HB2 0.25 0.24 0.13 -0.04 3.06 3.63 1riiA1 TYR 108 HB3 -0.06 -0.13 0.02 -0.04 2.98 2.77 1riiA1 TYR 108 HD2 0.20 0.04 0.05 -0.04 7.15 7.40 1riiA1 TYR 108 HE2 0.20 -0.02 -0.02 -0.04 6.85 6.97 1riiA1 GLY 109 H 0.10 0.54 -0.08 -0.55 8.43 8.45 1riiA1 GLY 109 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1riiA1 GLY 109 HA3 0.02 0.15 0.93 -0.51 4.01 4.60 1riiA1 GLU 110 H 0.01 0.16 0.18 -0.55 8.60 8.39 1riiA1 GLU 110 HA 0.04 0.12 0.43 -0.75 4.29 4.13 1riiA1 GLU 110 HB2 0.01 -0.03 0.21 -0.04 2.09 2.24 1riiA1 GLU 110 HB3 0.03 0.05 -0.00 -0.04 1.99 2.02 1riiA1 GLU 110 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1riiA1 GLU 110 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1riiA1 GLU 111 H -0.00 0.12 0.06 -0.55 8.60 8.22 1riiA1 GLU 111 HA -0.00 0.08 0.30 -0.75 4.29 3.91 1riiA1 GLU 111 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1riiA1 GLU 111 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1riiA1 GLU 111 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.35 1riiA1 GLU 111 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1riiA1 GLN 112 H -0.10 0.15 -0.36 -0.55 8.47 7.61 1riiA1 GLN 112 HA -0.44 0.03 0.30 -0.75 4.36 3.50 1riiA1 GLN 112 HB2 -0.28 0.02 0.06 -0.04 2.15 1.90 1riiA1 GLN 112 HB3 -0.31 0.12 -0.10 -0.04 2.02 1.70 1riiA1 GLN 112 HG2 -0.93 0.04 -0.03 -0.04 2.40 1.44 1riiA1 GLN 112 HG3 -2.83 -0.02 -0.20 -0.04 2.39 -0.71 1riiA1 GLN 112 HE21 -0.62 0.03 -0.02 -0.04 6.97 6.32 1riiA1 GLN 112 HE22 -1.42 -0.11 0.15 -0.04 7.69 6.27 1riiA1 PHE 113 H 0.07 0.44 -0.30 -0.55 8.34 8.00 1riiA1 PHE 113 HA 0.18 -0.01 0.36 -0.75 4.62 4.39 1riiA1 PHE 113 HB2 0.11 0.10 0.14 -0.04 3.15 3.46 1riiA1 PHE 113 HB3 0.05 0.11 0.22 -0.04 3.06 3.40 1riiA1 PHE 113 HD2 0.23 0.02 -0.12 -0.04 7.28 7.37 1riiA1 PHE 113 HE2 0.14 -0.03 0.01 -0.04 7.38 7.46 1riiA1 PHE 113 HZ 0.01 -0.06 -0.03 -0.04 7.32 7.20 1riiA1 MET 114 H 0.14 0.59 -0.09 -0.55 8.47 8.56 1riiA1 MET 114 HA 0.05 0.04 0.49 -0.75 4.52 4.35 1riiA1 MET 114 HB2 0.10 0.06 0.08 -0.04 2.15 2.35 1riiA1 MET 114 HB3 0.05 -0.01 -0.05 -0.04 2.03 1.98 1riiA1 MET 114 HG2 0.13 -0.02 -0.01 -0.04 2.63 2.69 1riiA1 MET 114 HG3 0.08 0.02 -0.00 -0.04 2.56 2.62 1riiA1 MET 114 HE3 0.12 0.01 -0.03 -0.04 2.10 2.16 1riiA1 ALA 115 H -0.10 0.54 -0.18 -0.55 8.40 8.10 1riiA1 ALA 115 HA -0.01 -0.03 0.53 -0.75 4.34 4.07 1riiA1 ALA 115 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1riiA1 TRP 116 H -0.09 0.55 -0.08 -0.55 7.97 7.80 1riiA1 TRP 116 HA -0.07 0.09 0.40 -0.75 4.62 4.30 1riiA1 TRP 116 HB2 -0.16 0.12 0.18 -0.04 3.23 3.33 1riiA1 TRP 116 HB3 -0.12 -0.06 -0.01 -0.04 3.23 2.99 1riiA1 TRP 116 HD1 -0.08 0.08 -0.20 -0.04 7.22 6.99 1riiA1 TRP 116 HE1 -0.08 0.01 -0.04 -0.04 10.20 10.05 1riiA1 TRP 116 HE3 -0.14 -0.00 -0.07 -0.04 7.59 7.34 1riiA1 TRP 116 HZ2 -0.21 -0.01 -0.01 -0.04 7.44 7.16 1riiA1 TRP 116 HZ3 -0.34 0.00 -0.08 -0.04 7.13 6.67 1riiA1 TRP 116 HH2 -1.66 -0.00 -0.03 -0.04 7.19 5.46 1riiA1 ARG 117 H 0.06 0.43 -0.10 -0.55 8.46 8.31 1riiA1 ARG 117 HA 0.19 -0.03 0.36 -0.75 4.34 4.12 1riiA1 ARG 117 HB2 -0.12 0.08 0.15 -0.04 1.90 1.97 1riiA1 ARG 117 HB3 0.04 0.06 0.01 -0.04 1.80 1.86 1riiA1 ARG 117 HG2 0.15 -0.00 0.06 -0.04 1.67 1.83 1riiA1 ARG 117 HG3 0.34 -0.08 0.07 -0.04 1.67 1.97 1riiA1 ARG 117 HD2 0.13 -0.08 0.01 -0.04 3.22 3.23 1riiA1 ARG 117 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 1riiA1 ARG 118 H 0.06 0.22 -0.37 -0.55 8.46 7.81 1riiA1 ARG 118 HA 0.04 0.21 1.12 -0.75 4.34 4.95 1riiA1 ARG 118 HB2 0.05 0.04 -0.01 -0.04 1.90 1.94 1riiA1 ARG 118 HB3 0.05 0.00 0.08 -0.04 1.80 1.89 1riiA1 ARG 118 HG2 0.06 -0.15 -0.34 -0.04 1.67 1.20 1riiA1 ARG 118 HG3 0.06 -0.01 -0.06 -0.04 1.67 1.62 1riiA1 ARG 118 HD2 0.05 0.10 -0.05 -0.04 3.22 3.29 1riiA1 ARG 118 HD3 0.07 -0.10 -0.10 -0.04 3.22 3.04 1riiA1 SER 119 H 0.05 0.64 0.17 -0.55 8.46 8.77 1riiA1 SER 119 HA 0.06 -0.06 0.44 -0.75 4.49 4.17 1riiA1 SER 119 HB2 0.03 -0.06 0.24 -0.04 3.95 4.12 1riiA1 SER 119 HB3 0.05 0.38 0.28 -0.04 3.93 4.60 1riiA1 TYR 120 H 0.17 0.11 0.25 -0.55 8.29 8.27 1riiA1 TYR 120 HA 0.00 0.08 0.32 -0.75 4.56 4.21 1riiA1 TYR 120 HB2 0.01 0.15 0.17 -0.04 3.06 3.34 1riiA1 TYR 120 HB3 0.01 -0.06 0.12 -0.04 2.98 3.00 1riiA1 TYR 120 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 1riiA1 TYR 120 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 1riiA1 ASP 121 H 0.08 0.05 -0.13 -0.55 8.40 7.84 1riiA1 ASP 121 HA -0.13 0.11 0.84 -0.75 4.63 4.70 1riiA1 ASP 121 HB2 0.10 -0.05 0.04 -0.04 2.71 2.75 1riiA1 ASP 121 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 1riiA1 THR 122 H 0.02 0.08 -0.18 -0.55 8.28 7.64 1riiA1 THR 122 HA 0.01 0.28 1.13 -0.75 4.39 5.05 1riiA1 THR 122 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1riiA1 THR 122 HG23 0.07 0.05 -0.11 -0.04 1.22 1.19 1riiA1 PRO 123 HA -0.04 0.23 0.52 -0.51 4.44 4.64 1riiA1 PRO 123 HB2 -0.10 0.14 -0.28 -0.04 2.28 2.01 1riiA1 PRO 123 HB3 -0.09 -0.26 -0.39 -0.04 2.02 1.25 1riiA1 PRO 123 HG2 -0.04 0.08 -0.09 -0.04 2.03 1.94 1riiA1 PRO 123 HG3 -0.06 -0.03 -0.06 -0.04 2.03 1.84 1riiA1 PRO 123 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 1riiA1 PRO 123 HD3 -0.04 0.23 0.05 -0.04 3.65 3.85 1riiA1 PRO 124 HA -0.37 0.09 0.43 -0.51 4.44 4.08 1riiA1 PRO 124 HB2 -0.38 0.03 -0.10 -0.04 2.28 1.78 1riiA1 PRO 124 HB3 -0.92 -0.02 0.10 -0.04 2.02 1.14 1riiA1 PRO 124 HG2 -0.16 -0.06 -0.00 -0.04 2.03 1.76 1riiA1 PRO 124 HG3 -0.15 0.10 0.07 -0.04 2.03 2.01 1riiA1 PRO 124 HD2 -0.16 -0.06 0.07 -0.04 3.68 3.50 1riiA1 PRO 124 HD3 -0.11 0.26 0.21 -0.04 3.65 3.97 1riiA1 PRO 125 HA -0.08 0.14 0.39 -0.51 4.44 4.38 1riiA1 PRO 125 HB2 -0.11 0.09 -0.04 -0.04 2.28 2.17 1riiA1 PRO 125 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 1riiA1 PRO 125 HG2 -0.38 -0.02 0.00 -0.04 2.03 1.60 1riiA1 PRO 125 HG3 -0.19 0.05 0.04 -0.04 2.03 1.90 1riiA1 PRO 125 HD2 -0.97 0.05 0.16 -0.04 3.68 2.87 1riiA1 PRO 125 HD3 -0.46 0.16 0.15 -0.04 3.65 3.46 1riiA1 PRO 126 HA -0.14 0.09 0.26 -0.51 4.44 4.14 1riiA1 PRO 126 HB2 -0.09 0.12 -0.03 -0.04 2.28 2.24 1riiA1 PRO 126 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 1riiA1 PRO 126 HG2 -0.05 0.02 0.06 -0.04 2.03 2.01 1riiA1 PRO 126 HG3 -0.05 0.03 0.05 -0.04 2.03 2.03 1riiA1 PRO 126 HD2 -0.05 0.07 0.19 -0.04 3.68 3.84 1riiA1 PRO 126 HD3 -0.06 0.16 0.16 -0.04 3.65 3.87 1riiA1 ILE 127 H -0.10 0.55 0.28 -0.55 8.25 8.43 1riiA1 ILE 127 HA -0.03 0.08 0.52 -0.75 4.18 4.00 1riiA1 ILE 127 HB 0.08 -0.02 -0.16 -0.04 1.89 1.75 1riiA1 ILE 127 HG12 0.05 0.01 -0.12 -0.04 1.49 1.39 1riiA1 ILE 127 HG13 0.06 0.03 -0.10 -0.04 1.21 1.15 1riiA1 ILE 127 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.68 1riiA1 ILE 127 HD13 0.13 -0.04 -0.26 -0.04 0.88 0.67 1riiA1 GLU 128 H 0.00 0.11 0.09 -0.55 8.60 8.26 1riiA1 GLU 128 HA -0.02 0.10 0.60 -0.75 4.29 4.21 1riiA1 GLU 128 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 1riiA1 GLU 128 HB3 0.00 -0.10 0.15 -0.04 1.99 2.01 1riiA1 GLU 128 HG2 -0.01 0.25 -0.30 -0.04 2.34 2.25 1riiA1 GLU 128 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1riiA1 ARG 129 H -0.03 0.18 0.15 -0.55 8.46 8.20 1riiA1 ARG 129 HA -0.02 -0.03 0.39 -0.75 4.34 3.93 1riiA1 ARG 129 HB2 -0.03 0.00 0.11 -0.04 1.90 1.95 1riiA1 ARG 129 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.76 1riiA1 ARG 129 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 1riiA1 ARG 129 HG3 -0.05 0.03 0.08 -0.04 1.67 1.68 1riiA1 ARG 129 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1riiA1 ARG 129 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 1riiA1 GLY 130 H -0.00 0.05 0.10 -0.55 8.43 8.03 1riiA1 GLY 130 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1riiA1 GLY 130 HA3 -0.01 0.10 0.35 -0.51 4.01 3.93 1riiA1 SER 131 H -0.00 0.38 -0.41 -0.55 8.46 7.88 1riiA1 SER 131 HA -0.04 0.12 0.34 -0.75 4.49 4.15 1riiA1 SER 131 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 1riiA1 SER 131 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 1riiA1 GLN 132 H -0.15 0.13 0.14 -0.55 8.47 8.05 1riiA1 GLN 132 HA -0.21 0.11 0.24 -0.75 4.36 3.75 1riiA1 GLN 132 HB2 -0.31 0.01 0.15 -0.04 2.15 1.96 1riiA1 GLN 132 HB3 -0.88 -0.01 0.11 -0.04 2.02 1.21 1riiA1 GLN 132 HG2 -1.04 0.01 -0.16 -0.04 2.40 1.16 1riiA1 GLN 132 HG3 -0.32 0.01 0.06 -0.04 2.39 2.10 1riiA1 GLN 132 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1riiA1 GLN 132 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.55 1riiA1 PHE 133 H -0.06 0.06 -0.24 -0.55 8.34 7.55 1riiA1 PHE 133 HA 0.09 0.19 0.74 -0.75 4.62 4.89 1riiA1 PHE 133 HB2 0.10 0.10 -0.03 -0.04 3.15 3.28 1riiA1 PHE 133 HB3 0.19 -0.08 -0.00 -0.04 3.06 3.12 1riiA1 PHE 133 HD2 0.20 0.03 -0.05 -0.04 7.28 7.42 1riiA1 PHE 133 HE2 0.18 -0.00 -0.03 -0.04 7.38 7.48 1riiA1 PHE 133 HZ 0.06 0.01 -0.00 -0.04 7.32 7.35 1riiA1 SER 134 H 0.05 0.55 -0.36 -0.55 8.46 8.15 1riiA1 SER 134 HA 0.11 0.13 0.82 -0.75 4.49 4.80 1riiA1 SER 134 HB2 0.05 0.07 -0.07 -0.04 3.95 3.95 1riiA1 SER 134 HB3 0.03 0.08 -0.03 -0.04 3.93 3.97 1riiA1 GLN 135 H 0.14 0.19 0.14 -0.55 8.47 8.39 1riiA1 GLN 135 HA 0.17 0.16 0.63 -0.75 4.36 4.57 1riiA1 GLN 135 HB2 0.27 0.08 0.04 -0.04 2.15 2.50 1riiA1 GLN 135 HB3 0.47 -0.00 0.09 -0.04 2.02 2.54 1riiA1 GLN 135 HG2 0.46 0.04 -0.06 -0.04 2.40 2.80 1riiA1 GLN 135 HG3 0.25 0.01 -0.11 -0.04 2.39 2.50 1riiA1 GLN 135 HE21 0.12 0.31 -0.29 -0.04 6.97 7.07 1riiA1 GLN 135 HE22 0.13 -0.01 -0.36 -0.04 7.69 7.41 1riiA1 ASP 136 H 0.05 -0.00 -0.09 -0.55 8.40 7.81 1riiA1 ASP 136 HA 0.02 0.40 0.31 -0.75 4.63 4.61 1riiA1 ASP 136 HB2 -0.03 0.13 0.07 -0.04 2.71 2.84 1riiA1 ASP 136 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.66 1riiA1 ALA 137 H 0.06 0.05 -0.52 -0.55 8.40 7.45 1riiA1 ALA 137 HA 0.03 0.25 0.79 -0.75 4.34 4.65 1riiA1 ALA 137 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 1riiA1 ASP 138 H 0.14 0.57 -0.16 -0.55 8.40 8.41 1riiA1 ASP 138 HA 0.03 0.14 0.60 -0.75 4.63 4.64 1riiA1 ASP 138 HB2 0.26 0.00 0.18 -0.04 2.71 3.11 1riiA1 ASP 138 HB3 -0.01 0.00 0.08 -0.04 2.70 2.72 1riiA1 PRO 139 HA -0.02 0.09 0.34 -0.51 4.44 4.34 1riiA1 PRO 139 HB2 -0.06 0.00 0.03 -0.04 2.28 2.21 1riiA1 PRO 139 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1riiA1 PRO 139 HG2 -0.03 0.03 0.11 -0.04 2.03 2.11 1riiA1 PRO 139 HG3 -0.02 0.10 0.13 -0.04 2.03 2.20 1riiA1 PRO 139 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 1riiA1 PRO 139 HD3 -0.01 0.29 0.34 -0.04 3.65 4.23 1riiA1 ARG 140 H -0.18 0.11 -0.34 -0.55 8.46 7.50 1riiA1 ARG 140 HA -0.17 0.09 0.35 -0.75 4.34 3.86 1riiA1 ARG 140 HB2 -0.32 0.01 0.11 -0.04 1.90 1.66 1riiA1 ARG 140 HB3 -0.25 0.00 0.09 -0.04 1.80 1.59 1riiA1 ARG 140 HG2 -0.78 -0.02 -0.06 -0.04 1.67 0.77 1riiA1 ARG 140 HG3 -1.79 0.00 -0.24 -0.04 1.67 -0.41 1riiA1 ARG 140 HD2 -0.47 -0.01 -0.03 -0.04 3.22 2.66 1riiA1 ARG 140 HD3 -0.34 0.01 0.01 -0.04 3.22 2.86 1riiA1 TYR 141 H -0.11 0.56 -0.49 -0.55 8.29 7.70 1riiA1 TYR 141 HA -0.13 0.14 0.80 -0.75 4.56 4.61 1riiA1 TYR 141 HB2 0.01 0.21 -0.06 -0.04 3.06 3.17 1riiA1 TYR 141 HB3 -0.08 -0.09 -0.12 -0.04 2.98 2.65 1riiA1 TYR 141 HD2 -0.04 0.11 -0.05 -0.04 7.15 7.13 1riiA1 TYR 141 HE2 -0.07 -0.05 -0.02 -0.04 6.85 6.67 1riiA1 ALA 142 H -0.02 0.64 -0.23 -0.55 8.40 8.24 1riiA1 ALA 142 HA 0.01 0.07 0.35 -0.75 4.34 4.01 1riiA1 ALA 142 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1riiA1 ASP 143 H -0.01 0.17 -0.22 -0.55 8.40 7.79 1riiA1 ASP 143 HA -0.00 0.12 0.36 -0.75 4.63 4.36 1riiA1 ASP 143 HB2 0.03 -0.00 0.02 -0.04 2.71 2.71 1riiA1 ASP 143 HB3 0.03 0.03 0.09 -0.04 2.70 2.82 1riiA1 ILE 144 H -0.08 0.24 -0.52 -0.55 8.25 7.35 1riiA1 ILE 144 HA -0.07 0.25 0.91 -0.75 4.18 4.51 1riiA1 ILE 144 HB -0.38 -0.02 0.18 -0.04 1.89 1.63 1riiA1 ILE 144 HG12 -0.33 -0.07 -0.01 -0.04 1.49 1.04 1riiA1 ILE 144 HG13 -0.25 0.04 -0.10 -0.04 1.21 0.86 1riiA1 ILE 144 HG23 -0.25 -0.01 -0.08 -0.04 0.93 0.54 1riiA1 ILE 144 HD13 -1.46 -0.02 -0.02 -0.04 0.88 -0.66 1riiA1 GLY 145 H -0.04 0.49 -0.25 -0.55 8.43 8.08 1riiA1 GLY 145 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1riiA1 GLY 145 HA3 -0.05 0.03 0.32 -0.51 4.01 3.79 1riiA1 GLY 146 H -0.02 0.47 -0.23 -0.55 8.43 8.11 1riiA1 GLY 146 HA2 0.08 -0.06 0.18 -0.51 4.01 3.71 1riiA1 GLY 146 HA3 -0.01 0.20 0.64 -0.51 4.01 4.33 1riiA1 GLY 147 H -0.15 0.38 -0.51 -0.55 8.43 7.59 1riiA1 GLY 147 HA2 -0.33 0.01 0.26 -0.51 4.01 3.45 1riiA1 GLY 147 HA3 -0.30 0.05 0.46 -0.51 4.01 3.71 1riiA1 PRO 148 HA -0.30 0.12 0.53 -0.51 4.44 4.29 1riiA1 PRO 148 HB2 -0.40 0.09 0.07 -0.04 2.28 2.00 1riiA1 PRO 148 HB3 -0.21 0.07 0.12 -0.04 2.02 1.97 1riiA1 PRO 148 HG2 -0.93 -0.07 -0.02 -0.04 2.03 0.97 1riiA1 PRO 148 HG3 -0.18 0.06 0.03 -0.04 2.03 1.89 1riiA1 PRO 148 HD2 -0.80 0.09 0.19 -0.04 3.68 3.11 1riiA1 PRO 148 HD3 -0.27 0.14 0.16 -0.04 3.65 3.64 1riiA1 LEU 149 H -0.35 0.20 0.21 -0.55 8.37 7.88 1riiA1 LEU 149 HA -0.56 0.16 0.72 -0.75 4.35 3.91 1riiA1 LEU 149 HB2 -0.21 0.03 0.11 -0.04 1.64 1.54 1riiA1 LEU 149 HB3 -0.19 -0.05 0.20 -0.04 1.64 1.55 1riiA1 LEU 149 HG -0.19 0.06 -0.00 -0.04 1.64 1.46 1riiA1 LEU 149 HD13 -0.10 0.05 0.03 -0.04 0.93 0.87 1riiA1 LEU 149 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.57 1riiA1 THR 150 H -0.53 0.22 -0.07 -0.55 8.28 7.35 1riiA1 THR 150 HA -0.20 -0.11 0.25 -0.75 4.39 3.57 1riiA1 THR 150 HB -0.17 0.09 -0.09 -0.04 4.32 4.11 1riiA1 THR 150 HG23 -0.16 -0.01 -0.29 -0.04 1.22 0.72 1riiA1 GLU 151 H -0.16 0.49 0.15 -0.55 8.60 8.53 1riiA1 GLU 151 HA -0.13 0.08 0.75 -0.75 4.29 4.24 1riiA1 GLU 151 HB2 -0.10 -0.09 0.09 -0.04 2.09 1.95 1riiA1 GLU 151 HB3 -0.06 0.10 -0.01 -0.04 1.99 1.98 1riiA1 GLU 151 HG2 -0.09 0.10 0.04 -0.04 2.34 2.35 1riiA1 GLU 151 HG3 -0.26 -0.09 -0.38 -0.04 2.34 1.57 1riiA1 CYS 152 H -0.11 0.08 0.12 -0.55 8.50 8.04 1riiA1 CYS 152 HA -0.12 0.34 0.69 -0.75 4.58 4.74 1riiA1 CYS 152 HB2 -0.13 0.23 -0.24 -0.04 2.97 2.78 1riiA1 CYS 152 HB3 -0.08 0.05 -0.53 -0.04 2.97 2.37 1riiA1 LEU 153 H -0.16 0.41 0.07 -0.55 8.37 8.15 1riiA1 LEU 153 HA -0.10 -0.02 0.42 -0.75 4.35 3.89 1riiA1 LEU 153 HB2 -0.03 0.11 0.09 -0.04 1.64 1.76 1riiA1 LEU 153 HB3 -0.17 0.05 0.13 -0.04 1.64 1.60 1riiA1 LEU 153 HG 0.13 -0.04 -0.11 -0.04 1.64 1.57 1riiA1 LEU 153 HD13 -0.00 -0.04 0.05 -0.04 0.93 0.90 1riiA1 LEU 153 HD23 0.21 0.03 -0.07 -0.04 0.89 1.01 1riiA1 ALA 154 H -0.68 0.66 0.03 -0.55 8.40 7.87 1riiA1 ALA 154 HA -0.42 0.05 0.49 -0.75 4.34 3.71 1riiA1 ALA 154 HB3 -0.40 0.01 0.06 -0.04 1.41 1.04 1riiA1 ASP 155 H -0.15 0.16 -0.28 -0.55 8.40 7.58 1riiA1 ASP 155 HA -0.02 0.07 0.48 -0.75 4.63 4.40 1riiA1 ASP 155 HB2 -0.06 0.21 0.20 -0.04 2.71 3.02 1riiA1 ASP 155 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1riiA1 VAL 156 H -0.06 0.36 -0.15 -0.55 8.24 7.84 1riiA1 VAL 156 HA 0.07 0.04 0.38 -0.75 4.13 3.87 1riiA1 VAL 156 HB -0.03 0.13 0.13 -0.04 2.12 2.31 1riiA1 VAL 156 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1riiA1 VAL 156 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1riiA1 VAL 157 H -0.01 0.64 -0.06 -0.55 8.24 8.25 1riiA1 VAL 157 HA 0.11 -0.00 0.44 -0.75 4.13 3.92 1riiA1 VAL 157 HB 0.05 0.11 0.20 -0.04 2.12 2.44 1riiA1 VAL 157 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.92 1riiA1 VAL 157 HG23 0.14 0.02 0.06 -0.04 0.95 1.12 1riiA1 ALA 158 H 0.02 0.42 -0.25 -0.55 8.40 8.05 1riiA1 ALA 158 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1riiA1 ALA 158 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1riiA1 ARG 159 H 0.04 0.38 -0.18 -0.55 8.46 8.16 1riiA1 ARG 159 HA -0.00 0.12 0.59 -0.75 4.34 4.30 1riiA1 ARG 159 HB2 -0.33 -0.09 0.09 -0.04 1.90 1.53 1riiA1 ARG 159 HB3 0.20 -0.04 0.06 -0.04 1.80 1.98 1riiA1 ARG 159 HG2 0.33 -0.10 -0.01 -0.04 1.67 1.85 1riiA1 ARG 159 HG3 0.10 0.35 0.20 -0.04 1.67 2.27 1riiA1 ARG 159 HD2 -0.02 0.19 -0.05 -0.04 3.22 3.30 1riiA1 ARG 159 HD3 -0.40 -0.12 -0.10 -0.04 3.22 2.57 1riiA1 PHE 160 H 0.09 0.46 -0.14 -0.55 8.34 8.20 1riiA1 PHE 160 HA -0.20 0.08 0.72 -0.75 4.62 4.46 1riiA1 PHE 160 HB2 -0.10 0.08 0.15 -0.04 3.15 3.23 1riiA1 PHE 160 HB3 -0.08 0.08 0.16 -0.04 3.06 3.18 1riiA1 PHE 160 HD2 -0.13 0.12 -0.13 -0.04 7.28 7.10 1riiA1 PHE 160 HE2 -0.20 -0.02 -0.10 -0.04 7.38 7.02 1riiA1 PHE 160 HZ -0.17 -0.00 -0.08 -0.04 7.32 7.03 1riiA1 LEU 161 H -0.04 0.53 -0.01 -0.55 8.37 8.30 1riiA1 LEU 161 HA -0.51 -0.05 0.25 -0.75 4.35 3.29 1riiA1 LEU 161 HB2 -0.11 0.12 0.15 -0.04 1.64 1.75 1riiA1 LEU 161 HB3 -0.11 0.08 0.03 -0.04 1.64 1.61 1riiA1 LEU 161 HG -0.23 -0.12 -0.04 -0.04 1.64 1.21 1riiA1 LEU 161 HD13 -0.95 -0.00 0.01 -0.04 0.93 -0.05 1riiA1 LEU 161 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1riiA1 PRO 162 HA -0.10 0.04 0.47 -0.51 4.44 4.34 1riiA1 PRO 162 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.16 1riiA1 PRO 162 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1riiA1 PRO 162 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1riiA1 PRO 162 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 1riiA1 PRO 162 HD2 -0.12 0.18 -0.58 -0.04 3.68 3.12 1riiA1 PRO 162 HD3 -0.07 0.23 -0.05 -0.04 3.65 3.72 1riiA1 TYR 163 H -0.18 0.45 -0.38 -0.55 8.29 7.64 1riiA1 TYR 163 HA -0.19 0.07 0.41 -0.75 4.56 4.11 1riiA1 TYR 163 HB2 -0.27 0.01 0.06 -0.04 3.06 2.83 1riiA1 TYR 163 HB3 -0.37 0.13 0.07 -0.04 2.98 2.77 1riiA1 TYR 163 HD2 -0.16 0.03 -0.13 -0.04 7.15 6.85 1riiA1 TYR 163 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.68 1riiA1 PHE 164 H -0.41 0.43 -0.05 -0.55 8.34 7.75 1riiA1 PHE 164 HA -0.38 -0.06 0.43 -0.75 4.62 3.85 1riiA1 PHE 164 HB2 -0.93 0.01 0.04 -0.04 3.15 2.23 1riiA1 PHE 164 HB3 -0.50 0.13 0.12 -0.04 3.06 2.77 1riiA1 PHE 164 HD2 -0.15 -0.00 -0.08 -0.04 7.28 7.01 1riiA1 PHE 164 HE2 0.01 0.05 -0.09 -0.04 7.38 7.32 1riiA1 PHE 164 HZ -0.03 0.06 -0.08 -0.04 7.32 7.24 1riiA1 THR 165 H -0.18 0.61 -0.11 -0.55 8.28 8.05 1riiA1 THR 165 HA -0.33 0.05 0.30 -0.75 4.39 3.65 1riiA1 THR 165 HB -0.10 -0.00 -0.03 -0.04 4.32 4.14 1riiA1 THR 165 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1riiA1 ASP 166 H -0.23 0.43 -0.22 -0.55 8.40 7.83 1riiA1 ASP 166 HA -0.16 0.13 0.46 -0.75 4.63 4.30 1riiA1 ASP 166 HB2 -0.15 0.16 0.13 -0.04 2.71 2.80 1riiA1 ASP 166 HB3 -0.12 -0.05 0.07 -0.04 2.70 2.57 1riiA1 VAL 167 H -0.44 0.33 -0.24 -0.55 8.24 7.34 1riiA1 VAL 167 HA -0.25 0.21 0.96 -0.75 4.13 4.28 1riiA1 VAL 167 HB -1.15 0.14 0.15 -0.04 2.12 1.21 1riiA1 VAL 167 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.46 1riiA1 VAL 167 HG23 -0.36 -0.02 -0.14 -0.04 0.95 0.40 1riiA1 ILE 168 H -0.61 0.31 0.17 -0.55 8.25 7.57 1riiA1 ILE 168 HA -0.40 0.05 0.27 -0.75 4.18 3.35 1riiA1 ILE 168 HB -0.54 0.06 0.18 -0.04 1.89 1.56 1riiA1 ILE 168 HG12 -1.76 0.01 -0.10 -0.04 1.49 -0.40 1riiA1 ILE 168 HG13 -0.79 0.02 -0.05 -0.04 1.21 0.36 1riiA1 ILE 168 HG23 -0.14 -0.00 -0.15 -0.04 0.93 0.60 1riiA1 ILE 168 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.68 1riiA1 VAL 169 H -0.66 0.69 0.06 -0.55 8.24 7.78 1riiA1 VAL 169 HA -0.39 0.00 0.35 -0.75 4.13 3.34 1riiA1 VAL 169 HB -0.37 0.22 0.13 -0.04 2.12 2.05 1riiA1 VAL 169 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.58 1riiA1 VAL 169 HG23 -0.78 0.01 -0.05 -0.04 0.95 0.09 1riiA1 GLY 170 H -0.21 0.23 -0.44 -0.55 8.43 7.45 1riiA1 GLY 170 HA2 -0.09 0.04 0.33 -0.51 4.01 3.77 1riiA1 GLY 170 HA3 -0.10 0.08 0.20 -0.51 4.01 3.69 1riiA1 ASP 171 H -0.10 0.32 -0.32 -0.55 8.40 7.75 1riiA1 ASP 171 HA -0.01 0.05 0.51 -0.75 4.63 4.43 1riiA1 ASP 171 HB2 0.02 0.20 0.13 -0.04 2.71 3.01 1riiA1 ASP 171 HB3 0.05 -0.04 -0.14 -0.04 2.70 2.54 1riiA1 LEU 172 H -0.08 0.39 -0.10 -0.55 8.37 8.04 1riiA1 LEU 172 HA 0.00 0.13 0.43 -0.75 4.35 4.16 1riiA1 LEU 172 HB2 -0.08 0.14 0.15 -0.04 1.64 1.81 1riiA1 LEU 172 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 1riiA1 LEU 172 HG -0.04 0.04 -0.06 -0.04 1.64 1.54 1riiA1 LEU 172 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1riiA1 LEU 172 HD23 0.05 0.06 -0.20 -0.04 0.89 0.76 1riiA1 ARG 173 H -0.06 0.53 -0.22 -0.55 8.46 8.15 1riiA1 ARG 173 HA -0.02 0.01 0.33 -0.75 4.34 3.91 1riiA1 ARG 173 HB2 -0.05 -0.05 0.04 -0.04 1.90 1.81 1riiA1 ARG 173 HB3 -0.05 0.05 0.13 -0.04 1.80 1.89 1riiA1 ARG 173 HG2 -0.03 -0.04 -0.10 -0.04 1.67 1.46 1riiA1 ARG 173 HG3 -0.02 0.09 -0.24 -0.04 1.67 1.46 1riiA1 ARG 173 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.08 1riiA1 ARG 173 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 1riiA1 VAL 174 H -0.02 0.32 -0.38 -0.55 8.24 7.60 1riiA1 VAL 174 HA -0.01 0.25 0.79 -0.75 4.13 4.41 1riiA1 VAL 174 HB -0.00 -0.06 0.19 -0.04 2.12 2.21 1riiA1 VAL 174 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 1riiA1 VAL 174 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1riiA1 GLY 175 H -0.00 0.29 -0.48 -0.55 8.43 7.70 1riiA1 GLY 175 HA2 0.01 0.15 0.23 -0.51 4.01 3.88 1riiA1 GLY 175 HA3 0.01 0.05 0.32 -0.51 4.01 3.89 1riiA1 LYS 176 H 0.01 0.36 -0.06 -0.55 8.42 8.17 1riiA1 LYS 176 HA 0.02 0.07 0.57 -0.75 4.32 4.23 1riiA1 LYS 176 HB2 0.02 -0.01 -0.15 -0.04 1.87 1.69 1riiA1 LYS 176 HB3 0.02 -0.04 -0.16 -0.04 1.79 1.57 1riiA1 LYS 176 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 1riiA1 LYS 176 HG3 0.01 0.07 -0.08 -0.04 1.46 1.42 1riiA1 LYS 176 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.57 1riiA1 LYS 176 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1riiA1 LYS 176 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1riiA1 LYS 176 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1riiA1 THR 177 H 0.01 0.16 0.20 -0.55 8.28 8.11 1riiA1 THR 177 HA 0.03 0.26 0.86 -0.75 4.39 4.78 1riiA1 THR 177 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 1riiA1 THR 177 HG23 0.01 -0.00 -0.36 -0.04 1.22 0.83 1riiA1 VAL 178 H 0.05 0.68 0.30 -0.55 8.24 8.73 1riiA1 VAL 178 HA 0.07 0.16 0.86 -0.75 4.13 4.47 1riiA1 VAL 178 HB 0.10 -0.01 0.08 -0.04 2.12 2.26 1riiA1 VAL 178 HG13 0.26 -0.03 -0.29 -0.04 0.97 0.87 1riiA1 VAL 178 HG23 0.10 0.05 -0.25 -0.04 0.95 0.81 1riiA1 LEU 179 H 0.05 0.64 0.37 -0.55 8.37 8.88 1riiA1 LEU 179 HA 0.06 0.27 1.03 -0.75 4.35 4.95 1riiA1 LEU 179 HB2 -0.00 0.05 0.00 -0.04 1.64 1.65 1riiA1 LEU 179 HB3 -0.01 0.03 0.18 -0.04 1.64 1.80 1riiA1 LEU 179 HG 0.02 -0.09 -0.38 -0.04 1.64 1.15 1riiA1 LEU 179 HD13 0.02 0.04 -0.17 -0.04 0.93 0.77 1riiA1 LEU 179 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1riiA1 ILE 180 H 0.08 0.72 0.31 -0.55 8.25 8.81 1riiA1 ILE 180 HA 0.16 0.28 1.01 -0.75 4.18 4.87 1riiA1 ILE 180 HB 0.08 -0.03 0.15 -0.04 1.89 2.04 1riiA1 ILE 180 HG12 0.23 0.01 -0.11 -0.04 1.49 1.57 1riiA1 ILE 180 HG13 0.17 0.03 -0.24 -0.04 1.21 1.13 1riiA1 ILE 180 HG23 0.11 -0.03 -0.22 -0.04 0.93 0.75 1riiA1 ILE 180 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 1riiA1 VAL 181 H 0.06 0.68 0.27 -0.55 8.24 8.70 1riiA1 VAL 181 HA -0.01 0.28 1.07 -0.75 4.13 4.72 1riiA1 VAL 181 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1riiA1 VAL 181 HG13 -0.02 -0.05 -0.08 -0.04 0.97 0.79 1riiA1 VAL 181 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1riiA1 ALA 182 H -0.07 0.57 0.19 -0.55 8.40 8.55 1riiA1 ALA 182 HA -0.33 -0.01 0.65 -0.75 4.34 3.89 1riiA1 ALA 182 HB3 0.00 0.07 -0.03 -0.04 1.41 1.41 1riiA1 HIS 183 H 0.04 0.22 0.16 -0.55 8.41 8.28 1riiA1 HIS 183 HA -0.03 0.23 0.91 -0.75 4.63 4.98 1riiA1 HIS 183 HB2 0.03 -0.05 0.01 -0.04 3.26 3.21 1riiA1 HIS 183 HB3 0.10 -0.01 0.16 -0.04 3.20 3.41 1riiA1 HIS 183 HD2 -0.00 0.48 0.09 -0.04 6.97 7.49 1riiA1 HIS 183 HE1 -0.10 -0.08 -0.03 -0.04 7.75 7.50 1riiA1 GLY 184 H 0.06 0.18 0.20 -0.55 8.43 8.32 1riiA1 GLY 184 HA2 -0.00 0.18 0.39 -0.51 4.01 4.06 1riiA1 GLY 184 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 1riiA1 ASN 185 H 0.04 0.03 0.02 -0.55 8.53 8.08 1riiA1 ASN 185 HA -0.01 0.22 0.41 -0.75 4.76 4.64 1riiA1 ASN 185 HB2 0.00 -0.26 0.14 -0.04 2.88 2.72 1riiA1 ASN 185 HB3 -0.02 0.08 -0.01 -0.04 2.79 2.80 1riiA1 ASN 185 HD21 -0.03 0.18 0.07 -0.04 7.03 7.21 1riiA1 ASN 185 HD22 0.01 -0.22 0.13 -0.04 7.74 7.62 1riiA1 SER 186 H -0.00 -0.01 -0.28 -0.55 8.46 7.62 1riiA1 SER 186 HA -0.23 0.14 0.44 -0.75 4.49 4.09 1riiA1 SER 186 HB2 -0.30 0.04 -0.03 -0.04 3.95 3.62 1riiA1 SER 186 HB3 -0.07 0.29 -0.14 -0.04 3.93 3.96 1riiA1 LEU 187 H -0.10 0.49 -0.14 -0.55 8.37 8.08 1riiA1 LEU 187 HA -0.25 0.07 0.53 -0.75 4.35 3.94 1riiA1 LEU 187 HB2 -0.05 0.12 0.02 -0.04 1.64 1.69 1riiA1 LEU 187 HB3 -0.06 0.01 -0.06 -0.04 1.64 1.48 1riiA1 LEU 187 HG -0.07 -0.10 -0.04 -0.04 1.64 1.39 1riiA1 LEU 187 HD13 -0.04 0.01 -0.39 -0.04 0.93 0.48 1riiA1 LEU 187 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 1riiA1 ARG 188 H -0.06 0.48 -0.14 -0.55 8.46 8.18 1riiA1 ARG 188 HA -0.03 0.03 0.49 -0.75 4.34 4.08 1riiA1 ARG 188 HB2 -0.01 -0.01 0.15 -0.04 1.90 2.00 1riiA1 ARG 188 HB3 0.02 0.02 0.03 -0.04 1.80 1.83 1riiA1 ARG 188 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.52 1riiA1 ARG 188 HG3 0.00 0.28 0.13 -0.04 1.67 2.04 1riiA1 ARG 188 HD2 0.03 0.09 0.03 -0.04 3.22 3.33 1riiA1 ARG 188 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 1riiA1 ALA 189 H -0.13 0.49 -0.31 -0.55 8.40 7.91 1riiA1 ALA 189 HA 0.02 0.02 0.46 -0.75 4.34 4.08 1riiA1 ALA 189 HB3 -0.12 0.02 0.03 -0.04 1.41 1.31 1riiA1 LEU 190 H -0.36 0.43 -0.25 -0.55 8.37 7.64 1riiA1 LEU 190 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1riiA1 LEU 190 HB2 -0.46 0.00 0.07 -0.04 1.64 1.22 1riiA1 LEU 190 HB3 -0.29 0.10 0.15 -0.04 1.64 1.56 1riiA1 LEU 190 HG -0.34 0.01 -0.24 -0.04 1.64 1.03 1riiA1 LEU 190 HD13 -0.77 -0.02 -0.01 -0.04 0.93 0.10 1riiA1 LEU 190 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1riiA1 VAL 191 H -0.12 0.65 -0.10 -0.55 8.24 8.12 1riiA1 VAL 191 HA -0.17 -0.01 0.38 -0.75 4.13 3.57 1riiA1 VAL 191 HB -0.02 0.09 0.12 -0.04 2.12 2.26 1riiA1 VAL 191 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1riiA1 VAL 191 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1riiA1 LYS 192 H -0.02 0.62 -0.27 -0.55 8.42 8.20 1riiA1 LYS 192 HA -0.00 -0.07 0.33 -0.75 4.32 3.82 1riiA1 LYS 192 HB2 0.03 0.10 0.09 -0.04 1.87 2.05 1riiA1 LYS 192 HB3 0.06 0.13 0.06 -0.04 1.79 2.00 1riiA1 LYS 192 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.42 1riiA1 LYS 192 HG3 -0.04 -0.06 -0.10 -0.04 1.46 1.21 1riiA1 LYS 192 HD2 0.14 -0.03 -0.07 -0.04 1.69 1.69 1riiA1 LYS 192 HD3 0.09 0.01 -0.09 -0.04 1.68 1.64 1riiA1 LYS 192 HE2 -0.34 -0.00 -0.34 -0.04 2.99 2.26 1riiA1 LYS 192 HE3 -0.49 -0.09 -0.09 -0.04 2.99 2.27 1riiA1 HIS 193 H 0.07 0.35 -0.43 -0.55 8.41 7.85 1riiA1 HIS 193 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1riiA1 HIS 193 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 1riiA1 HIS 193 HB3 -0.09 0.12 0.20 -0.04 3.20 3.39 1riiA1 HIS 193 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.71 1riiA1 HIS 193 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 1riiA1 LEU 194 H -0.08 0.61 0.08 -0.55 8.37 8.43 1riiA1 LEU 194 HA -0.15 0.11 0.40 -0.75 4.35 3.95 1riiA1 LEU 194 HB2 -0.30 -0.03 0.13 -0.04 1.64 1.39 1riiA1 LEU 194 HB3 -0.21 -0.04 0.01 -0.04 1.64 1.35 1riiA1 LEU 194 HG -0.30 0.11 0.02 -0.04 1.64 1.43 1riiA1 LEU 194 HD13 -0.88 -0.04 -0.11 -0.04 0.93 -0.14 1riiA1 LEU 194 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1riiA1 ASP 195 H -0.04 0.58 -0.11 -0.55 8.40 8.27 1riiA1 ASP 195 HA 0.02 0.10 0.56 -0.75 4.63 4.55 1riiA1 ASP 195 HB2 0.03 0.17 0.04 -0.04 2.71 2.90 1riiA1 ASP 195 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 1riiA1 GLN 196 H -0.08 0.24 -0.70 -0.55 8.47 7.39 1riiA1 GLN 196 HA -0.05 0.10 0.36 -0.75 4.36 4.01 1riiA1 GLN 196 HB2 -0.04 0.04 -0.30 -0.04 2.15 1.82 1riiA1 GLN 196 HB3 -0.04 -0.11 0.19 -0.04 2.02 2.02 1riiA1 GLN 196 HG2 -0.12 0.20 -0.04 -0.04 2.40 2.40 1riiA1 GLN 196 HG3 -0.06 -0.09 -0.01 -0.04 2.39 2.18 1riiA1 GLN 196 HE21 -0.07 -0.14 0.06 -0.04 6.97 6.77 1riiA1 GLN 196 HE22 -0.27 0.55 0.20 -0.04 7.69 8.13 1riiA1 MET 197 H -0.02 0.46 0.01 -0.55 8.47 8.37 1riiA1 MET 197 HA -0.02 0.07 0.53 -0.75 4.52 4.35 1riiA1 MET 197 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.12 1riiA1 MET 197 HB3 -0.03 -0.06 -0.05 -0.04 2.03 1.85 1riiA1 MET 197 HG2 -0.00 -0.01 -0.08 -0.04 2.63 2.50 1riiA1 MET 197 HG3 -0.00 0.03 -0.22 -0.04 2.56 2.33 1riiA1 MET 197 HE3 0.03 -0.00 -0.08 -0.04 2.10 2.01 1riiA1 SER 198 H -0.04 0.08 0.17 -0.55 8.46 8.12 1riiA1 SER 198 HA -0.08 0.21 0.60 -0.75 4.49 4.46 1riiA1 SER 198 HB2 -0.06 -0.05 0.17 -0.04 3.95 3.97 1riiA1 SER 198 HB3 -0.04 0.16 0.16 -0.04 3.93 4.17 1riiA1 ASP 199 H -0.18 0.19 0.16 -0.55 8.40 8.03 1riiA1 ASP 199 HA -0.70 0.13 0.47 -0.75 4.63 3.78 1riiA1 ASP 199 HB2 -0.17 -0.05 0.15 -0.04 2.71 2.61 1riiA1 ASP 199 HB3 -0.29 -0.00 0.01 -0.04 2.70 2.37 1riiA1 ASP 200 H -0.10 0.07 -0.14 -0.55 8.40 7.68 1riiA1 ASP 200 HA -0.04 0.10 0.38 -0.75 4.63 4.31 1riiA1 ASP 200 HB2 -0.04 -0.06 0.11 -0.04 2.71 2.68 1riiA1 ASP 200 HB3 -0.03 0.07 -0.06 -0.04 2.70 2.65 1riiA1 GLU 201 H -0.06 -0.01 -0.24 -0.55 8.60 7.74 1riiA1 GLU 201 HA -0.02 0.08 0.33 -0.75 4.29 3.92 1riiA1 GLU 201 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.08 1riiA1 GLU 201 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 1riiA1 GLU 201 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.19 1riiA1 GLU 201 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 1riiA1 ILE 202 H -0.08 0.49 -0.25 -0.55 8.25 7.85 1riiA1 ILE 202 HA -0.00 0.04 -0.03 -0.75 4.18 3.43 1riiA1 ILE 202 HB 0.04 0.01 -0.07 -0.04 1.89 1.82 1riiA1 ILE 202 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.31 1riiA1 ILE 202 HG13 -0.12 0.22 -0.05 -0.04 1.21 1.23 1riiA1 ILE 202 HG23 0.01 -0.00 -0.02 -0.04 0.93 0.88 1riiA1 ILE 202 HD13 -0.21 -0.03 0.01 -0.04 0.88 0.61 1riiA1 VAL 203 H -0.02 0.31 -0.48 -0.55 8.24 7.50 1riiA1 VAL 203 HA 0.06 0.08 0.41 -0.75 4.13 3.93 1riiA1 VAL 203 HB 0.02 0.10 0.14 -0.04 2.12 2.34 1riiA1 VAL 203 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1riiA1 VAL 203 HG23 0.09 0.02 0.11 -0.04 0.95 1.13 1riiA1 GLY 204 H 0.01 0.28 -0.29 -0.55 8.43 7.89 1riiA1 GLY 204 HA2 0.02 0.06 0.53 -0.51 4.01 4.11 1riiA1 GLY 204 HA3 0.02 -0.05 0.27 -0.51 4.01 3.74 1riiA1 LEU 205 H 0.02 0.30 -0.36 -0.55 8.37 7.78 1riiA1 LEU 205 HA 0.03 0.00 0.40 -0.75 4.35 4.03 1riiA1 LEU 205 HB2 0.03 -0.04 0.03 -0.04 1.64 1.61 1riiA1 LEU 205 HB3 0.03 0.13 0.14 -0.04 1.64 1.90 1riiA1 LEU 205 HG 0.05 -0.01 -0.61 -0.04 1.64 1.02 1riiA1 LEU 205 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.88 1riiA1 LEU 205 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.75 1riiA1 ASN 206 H 0.03 0.18 0.20 -0.55 8.53 8.40 1riiA1 ASN 206 HA 0.03 0.15 1.05 -0.75 4.76 5.24 1riiA1 ASN 206 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1riiA1 ASN 206 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 1riiA1 ASN 206 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 1riiA1 ASN 206 HD22 0.02 -0.10 0.08 -0.04 7.74 7.70 1riiA1 ILE 207 H 0.03 0.13 0.08 -0.55 8.25 7.94 1riiA1 ILE 207 HA 0.10 0.29 1.01 -0.75 4.18 4.82 1riiA1 ILE 207 HB 0.03 -0.11 0.07 -0.04 1.89 1.84 1riiA1 ILE 207 HG12 0.06 -0.02 -0.28 -0.04 1.49 1.21 1riiA1 ILE 207 HG13 0.04 -0.07 -0.17 -0.04 1.21 0.96 1riiA1 ILE 207 HG23 0.11 0.03 -0.22 -0.04 0.93 0.81 1riiA1 ILE 207 HD13 0.15 0.04 -0.12 -0.04 0.88 0.91 1riiA1 PRO 208 HA -0.04 0.10 0.18 -0.51 4.44 4.17 1riiA1 PRO 208 HB2 -0.11 0.08 -0.05 -0.04 2.28 2.16 1riiA1 PRO 208 HB3 -0.13 -0.01 -0.11 -0.04 2.02 1.73 1riiA1 PRO 208 HG2 -0.15 0.02 0.01 -0.04 2.03 1.87 1riiA1 PRO 208 HG3 -0.59 -0.00 0.09 -0.04 2.03 1.48 1riiA1 PRO 208 HD2 0.13 0.07 0.19 -0.04 3.68 4.03 1riiA1 PRO 208 HD3 -0.10 0.28 0.18 -0.04 3.65 3.96 1riiA1 THR 209 H -0.03 0.09 0.12 -0.55 8.28 7.91 1riiA1 THR 209 HA -0.04 0.11 0.49 -0.75 4.39 4.21 1riiA1 THR 209 HB -0.02 0.01 -0.18 -0.04 4.32 4.09 1riiA1 THR 209 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.15 1riiA1 GLY 210 H 0.00 0.69 0.12 -0.55 8.43 8.69 1riiA1 GLY 210 HA2 0.02 -0.01 0.26 -0.51 4.01 3.76 1riiA1 GLY 210 HA3 0.01 0.02 0.23 -0.51 4.01 3.76 1riiA1 ILE 211 H 0.03 0.21 -0.61 -0.55 8.25 7.33 1riiA1 ILE 211 HA 0.04 0.27 1.04 -0.75 4.18 4.78 1riiA1 ILE 211 HB -0.01 0.01 -0.03 -0.04 1.89 1.83 1riiA1 ILE 211 HG12 -0.03 -0.09 -0.16 -0.04 1.49 1.16 1riiA1 ILE 211 HG13 -0.00 0.05 -0.52 -0.04 1.21 0.69 1riiA1 ILE 211 HG23 0.07 0.04 -0.09 -0.04 0.93 0.91 1riiA1 ILE 211 HD13 -0.07 0.05 -0.22 -0.04 0.88 0.60 1riiA1 PRO 212 HA 0.04 0.29 0.52 -0.51 4.44 4.79 1riiA1 PRO 212 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.18 1riiA1 PRO 212 HB3 0.00 0.06 -0.04 -0.04 2.02 2.01 1riiA1 PRO 212 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1riiA1 PRO 212 HG3 0.02 0.01 -0.02 -0.04 2.03 2.00 1riiA1 PRO 212 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 1riiA1 PRO 212 HD3 0.03 0.31 0.22 -0.04 3.65 4.17 1riiA1 LEU 213 H -0.00 0.60 0.38 -0.55 8.37 8.80 1riiA1 LEU 213 HA -0.29 0.14 0.83 -0.75 4.35 4.27 1riiA1 LEU 213 HB2 -0.41 0.05 -0.02 -0.04 1.64 1.22 1riiA1 LEU 213 HB3 -0.07 -0.10 0.18 -0.04 1.64 1.61 1riiA1 LEU 213 HG -0.17 -0.03 -0.40 -0.04 1.64 1.00 1riiA1 LEU 213 HD13 -1.02 0.07 -0.26 -0.04 0.93 -0.33 1riiA1 LEU 213 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 1riiA1 ARG 214 H -0.17 0.74 0.23 -0.55 8.46 8.71 1riiA1 ARG 214 HA 0.00 0.30 1.01 -0.75 4.34 4.90 1riiA1 ARG 214 HB2 -0.06 -0.00 0.03 -0.04 1.90 1.82 1riiA1 ARG 214 HB3 -0.09 -0.03 0.13 -0.04 1.80 1.76 1riiA1 ARG 214 HG2 -0.00 0.02 -0.32 -0.04 1.67 1.33 1riiA1 ARG 214 HG3 0.00 0.02 -0.09 -0.04 1.67 1.56 1riiA1 ARG 214 HD2 0.00 0.01 -0.08 -0.04 3.22 3.12 1riiA1 ARG 214 HD3 -0.02 0.04 -0.07 -0.04 3.22 3.14 1riiA1 TYR 215 H 0.16 0.89 0.43 -0.55 8.29 9.22 1riiA1 TYR 215 HA -0.04 0.06 1.00 -0.75 4.56 4.83 1riiA1 TYR 215 HB2 0.00 0.04 0.13 -0.04 3.06 3.19 1riiA1 TYR 215 HB3 0.01 0.01 -0.10 -0.04 2.98 2.85 1riiA1 TYR 215 HD2 -0.05 0.03 -0.15 -0.04 7.15 6.95 1riiA1 TYR 215 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.58 1riiA1 ASP 216 H -0.01 0.12 0.12 -0.55 8.40 8.09 1riiA1 ASP 216 HA 0.05 0.25 0.84 -0.75 4.63 5.01 1riiA1 ASP 216 HB2 -0.00 -0.16 0.17 -0.04 2.71 2.69 1riiA1 ASP 216 HB3 0.01 0.10 0.02 -0.04 2.70 2.80 1riiA1 LEU 217 H 0.06 0.35 0.02 -0.55 8.37 8.26 1riiA1 LEU 217 HA 0.07 0.15 0.65 -0.75 4.35 4.47 1riiA1 LEU 217 HB2 0.06 0.10 -0.08 -0.04 1.64 1.67 1riiA1 LEU 217 HB3 0.07 -0.08 -0.22 -0.04 1.64 1.36 1riiA1 LEU 217 HG 0.13 -0.07 -0.31 -0.04 1.64 1.36 1riiA1 LEU 217 HD13 0.12 0.02 -0.09 -0.04 0.93 0.93 1riiA1 LEU 217 HD23 0.12 0.04 -0.35 -0.04 0.89 0.66 1riiA1 ASP 218 H 0.04 0.56 0.13 -0.55 8.40 8.57 1riiA1 ASP 218 HA 0.02 0.22 0.79 -0.75 4.63 4.91 1riiA1 ASP 218 HB2 0.01 -0.09 0.21 -0.04 2.71 2.80 1riiA1 ASP 218 HB3 0.02 0.11 0.08 -0.04 2.70 2.86 1riiA1 SER 219 H 0.01 0.17 0.17 -0.55 8.46 8.25 1riiA1 SER 219 HA 0.00 0.19 0.33 -0.75 4.49 4.26 1riiA1 SER 219 HB2 -0.00 0.09 0.12 -0.04 3.95 4.12 1riiA1 SER 219 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1riiA1 ALA 220 H 0.01 -0.02 -0.36 -0.55 8.40 7.48 1riiA1 ALA 220 HA 0.00 0.24 0.71 -0.75 4.34 4.54 1riiA1 ALA 220 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1riiA1 MET 221 H 0.02 0.61 -0.53 -0.55 8.47 8.02 1riiA1 MET 221 HA 0.05 0.08 0.18 -0.75 4.52 4.08 1riiA1 MET 221 HB2 0.06 0.25 -0.03 -0.04 2.15 2.39 1riiA1 MET 221 HB3 0.12 -0.08 0.11 -0.04 2.03 2.15 1riiA1 MET 221 HG2 -0.00 0.04 -0.41 -0.04 2.63 2.21 1riiA1 MET 221 HG3 -0.02 -0.06 -0.13 -0.04 2.56 2.30 1riiA1 MET 221 HE3 -0.03 0.02 -0.14 -0.04 2.10 1.91 1riiA1 ARG 222 H 0.02 -0.13 -0.54 -0.55 8.46 7.26 1riiA1 ARG 222 HA 0.01 0.30 0.70 -0.75 4.34 4.60 1riiA1 ARG 222 HB2 0.01 -0.17 0.02 -0.04 1.90 1.72 1riiA1 ARG 222 HB3 0.01 0.13 -0.01 -0.04 1.80 1.88 1riiA1 ARG 222 HG2 -0.02 0.12 -0.02 -0.04 1.67 1.71 1riiA1 ARG 222 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1riiA1 ARG 222 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 1riiA1 ARG 222 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1riiA1 PRO 223 HA 0.13 0.12 0.41 -0.51 4.44 4.59 1riiA1 PRO 223 HB2 0.10 -0.05 -0.23 -0.04 2.28 2.06 1riiA1 PRO 223 HB3 0.25 0.02 -0.05 -0.04 2.02 2.20 1riiA1 PRO 223 HG2 0.18 -0.04 -0.20 -0.04 2.03 1.93 1riiA1 PRO 223 HG3 0.20 0.02 -0.05 -0.04 2.03 2.16 1riiA1 PRO 223 HD2 0.03 0.13 0.20 -0.04 3.68 4.00 1riiA1 PRO 223 HD3 0.02 0.31 0.30 -0.04 3.65 4.24 1riiA1 LEU 224 H 0.04 0.76 0.35 -0.55 8.37 8.98 1riiA1 LEU 224 HA 0.01 0.11 0.68 -0.75 4.35 4.40 1riiA1 LEU 224 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1riiA1 LEU 224 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1riiA1 LEU 224 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1riiA1 LEU 224 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1riiA1 LEU 224 HD23 0.03 0.03 -0.32 -0.04 0.89 0.58 1riiA1 VAL 225 H -0.02 0.10 -0.03 -0.55 8.24 7.73 1riiA1 VAL 225 HA -0.03 0.22 0.85 -0.75 4.13 4.41 1riiA1 VAL 225 HB -0.14 -0.12 0.11 -0.04 2.12 1.94 1riiA1 VAL 225 HG13 -0.08 0.05 -0.19 -0.04 0.97 0.71 1riiA1 VAL 225 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 1riiA1 ARG 226 H -0.02 0.18 -0.08 -0.55 8.46 8.00 1riiA1 ARG 226 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1riiA1 ARG 226 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 1riiA1 ARG 226 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1riiA1 ARG 226 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.55 1riiA1 ARG 226 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 1riiA1 ARG 226 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 1riiA1 ARG 226 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.12 1riiA1 GLY 227 H 0.07 0.10 0.18 -0.55 8.43 8.23 1riiA1 GLY 227 HA2 0.06 -0.05 0.31 -0.51 4.01 3.82 1riiA1 GLY 227 HA3 -0.03 0.09 0.48 -0.51 4.01 4.04 1riiA1 GLY 228 H -0.41 0.49 -0.25 -0.55 8.43 7.71 1riiA1 GLY 228 HA2 -0.76 0.00 0.39 -0.51 4.01 3.13 1riiA1 GLY 228 HA3 -1.15 -0.02 0.18 -0.51 4.01 2.52 1riiA1 THR 229 H -0.36 0.63 0.25 -0.55 8.28 8.25 1riiA1 THR 229 HA -0.14 0.14 0.93 -0.75 4.39 4.57 1riiA1 THR 229 HB -0.12 -0.01 0.13 -0.04 4.32 4.27 1riiA1 THR 229 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.09 1riiA1 TYR 230 H 0.03 0.15 0.09 -0.55 8.29 8.00 1riiA1 TYR 230 HA -0.07 0.25 0.73 -0.75 4.56 4.71 1riiA1 TYR 230 HB2 -0.04 -0.05 0.01 -0.04 3.06 2.94 1riiA1 TYR 230 HB3 -0.04 -0.14 -0.20 -0.04 2.98 2.56 1riiA1 TYR 230 HD2 -0.03 0.07 -0.12 -0.04 7.15 7.02 1riiA1 TYR 230 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 1riiA1 LEU 231 H 0.02 0.61 0.22 -0.55 8.37 8.66 1riiA1 LEU 231 HA -0.31 0.14 0.47 -0.75 4.35 3.90 1riiA1 LEU 231 HB2 -0.11 -0.05 0.08 -0.04 1.64 1.51 1riiA1 LEU 231 HB3 -0.58 0.01 0.04 -0.04 1.64 1.08 1riiA1 LEU 231 HG -0.12 0.06 -0.04 -0.04 1.64 1.50 1riiA1 LEU 231 HD13 -0.11 0.02 -0.17 -0.04 0.93 0.63 1riiA1 LEU 231 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.41 1riiA1 ASP 232 H 0.05 0.07 -0.34 -0.55 8.40 7.63 1riiA1 ASP 232 HA 0.04 0.24 0.71 -0.75 4.63 4.86 1riiA1 ASP 232 HB2 0.04 0.13 -0.06 -0.04 2.71 2.77 1riiA1 ASP 232 HB3 0.00 -0.04 0.14 -0.04 2.70 2.77 1riiA1 PRO 233 HA 0.02 0.06 0.30 -0.51 4.44 4.32 1riiA1 PRO 233 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 1riiA1 PRO 233 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1riiA1 PRO 233 HG2 0.03 0.04 0.03 -0.04 2.03 2.10 1riiA1 PRO 233 HG3 0.04 0.21 0.03 -0.04 2.03 2.27 1riiA1 PRO 233 HD2 0.04 0.07 0.08 -0.04 3.68 3.82 1riiA1 PRO 233 HD3 0.04 0.40 -0.52 -0.04 3.65 3.52 1riiA1 GLU 234 H -0.00 0.15 -0.26 -0.55 8.60 7.94 1riiA1 GLU 234 HA -0.02 0.13 0.45 -0.75 4.29 4.10 1riiA1 ALA 235 H -0.02 0.10 -0.10 -0.55 8.40 7.83 1riiA1 ALA 235 HA -0.04 0.03 0.38 -0.75 4.34 3.96 1riiA1 ALA 235 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1riiA1 ALA 236 H -0.12 0.50 -0.40 -0.55 8.40 7.84 1riiA1 ALA 236 HA -0.35 0.01 0.33 -0.75 4.34 3.58 1riiA1 ALA 236 HB3 -0.65 0.05 0.04 -0.04 1.41 0.81 1riiA1 ALA 237 H -0.12 0.53 -0.05 -0.55 8.40 8.22 1riiA1 ALA 237 HA -0.08 0.04 0.46 -0.75 4.34 4.01 1riiA1 ALA 237 HB3 -0.04 0.02 0.14 -0.04 1.41 1.50 1riiA1 ALA 238 H -0.07 0.40 -0.34 -0.55 8.40 7.84 1riiA1 ALA 238 HA -0.03 0.09 0.61 -0.75 4.34 4.26 1riiA1 ALA 238 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.41 1riiA1 GLY 239 H -0.09 0.87 0.09 -0.55 8.43 8.76 1riiA1 GLY 239 HA2 -0.04 -0.02 0.55 -0.51 4.01 3.99 1riiA1 GLY 239 HA3 -0.07 0.04 0.34 -0.51 4.01 3.82 1riiA1 ALA 240 H -0.10 0.70 -0.13 -0.55 8.40 8.33 1riiA1 ALA 240 HA -0.04 -0.04 0.24 -0.75 4.34 3.75 1riiA1 ALA 240 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1riiA1 ALA 241 H -0.03 0.16 -0.63 -0.55 8.40 7.35 1riiA1 ALA 241 HA -0.00 0.09 0.65 -0.75 4.34 4.33 1riiA1 ALA 241 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1riiA1 ALA 242 H -0.02 0.63 0.11 -0.55 8.40 8.57 1riiA1 ALA 242 HA -0.00 -0.05 0.29 -0.75 4.34 3.83 1riiA1 ALA 242 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1riiA1 VAL 243 H -0.00 0.24 -0.74 -0.55 8.24 7.20 1riiA1 VAL 243 HA 0.01 -0.12 0.23 -0.75 4.13 3.49 1riiA1 VAL 243 HB 0.03 -0.15 -0.00 -0.04 2.12 1.96 1riiA1 VAL 243 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1riiA1 VAL 243 HG23 0.02 0.12 -0.09 -0.04 0.95 0.96 1riiA1 ALA 244 H 0.04 0.06 0.06 -0.55 8.40 8.00 1riiA1 ALA 244 HA 0.05 -0.04 0.22 -0.75 4.34 3.82 1riiA1 ALA 244 HB3 0.05 0.11 0.12 -0.04 1.41 1.65