============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 8 0.900 -11.619 -19.574 9.832 -99.200 -91.000 PHE 13 1.000 -8.904 -15.166 -7.450 -99.200 -91.000 PHE 24 1.000 -7.302 -12.461 -23.719 -99.200 -91.000 TYR 32 0.840 -0.418 -15.116 -8.515 -99.200 -91.000 TYR 36 0.840 1.983 -11.823 3.806 -99.200 -91.000 PHE 39 1.000 -8.823 -10.638 -5.654 -99.200 -91.000 PHE 40 1.000 -6.404 -3.147 -7.233 -99.200 -91.000 PHE 41 1.000 -13.170 -8.198 -5.636 -99.200 -91.000 TYR 42 0.840 -10.597 -2.463 -11.893 -99.200 -91.000 PHE 46 1.000 -12.400 1.018 -21.910 -99.200 -91.000 PHE 48 1.000 -17.278 8.873 -19.266 -99.200 -91.000 PHE 57 1.000 -3.138 -0.234 -4.928 -99.200 -91.000 PHE 64 1.000 2.167 -3.268 -3.088 -99.200 -91.000 HIS 79 0.900 -11.566 -13.016 -21.480 -99.200 -91.000 PHE 80 1.000 -12.520 -11.488 -25.522 -99.200 -91.000 HIS 82 0.900 -10.431 -6.498 -16.975 -99.200 -91.000 TRP 85 1.040 -9.395 1.308 -19.063 -99.200 -91.000 TRP6 85 1.020 -9.663 0.996 -16.738 -99.200 -91.000 TYR 114 0.840 -12.189 -12.657 -1.970 -99.200 -91.000 PHE 125 1.000 -20.394 -1.294 -2.405 -99.200 -91.000 PHE 129 1.000 -11.411 -8.628 0.243 -99.200 -91.000 PHE 161 1.000 -1.482 -8.133 8.583 -99.200 -91.000 PHE 163 1.000 8.936 -6.355 13.201 -99.200 -91.000 HIS 167 0.900 9.950 -10.901 15.323 -99.200 -91.000 TRP 175 1.040 17.529 -15.590 31.351 -99.200 -91.000 TRP6 175 1.020 15.468 -14.910 32.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2riiA1 SER 3 HA 0.08 -0.19 0.18 -0.75 4.49 3.80 2riiA1 SER 3 HB2 0.20 -0.11 -0.00 -0.04 3.95 4.00 2riiA1 SER 3 HB3 0.31 0.01 0.00 -0.04 3.93 4.22 2riiA1 GLY 4 H 0.04 -0.01 -0.01 -0.55 8.43 7.90 2riiA1 GLY 4 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 2riiA1 GLY 4 HA3 -0.02 -0.06 0.16 -0.51 4.01 3.57 2riiA1 ASN 5 H -0.09 0.14 0.15 -0.55 8.53 8.18 2riiA1 ASN 5 HA -0.05 0.06 0.71 -0.75 4.76 4.72 2riiA1 ASN 5 HB2 -0.13 0.10 0.25 -0.04 2.88 3.06 2riiA1 ASN 5 HB3 -0.10 -0.03 0.04 -0.04 2.79 2.67 2riiA1 ASN 5 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 2riiA1 ASN 5 HD22 -0.06 0.02 0.03 -0.04 7.74 7.70 2riiA1 ALA 6 H -0.29 0.20 0.17 -0.55 8.40 7.93 2riiA1 ALA 6 HA -0.17 -0.09 0.36 -0.75 4.34 3.68 2riiA1 ALA 6 HB3 -0.33 0.03 0.11 -0.04 1.41 1.18 2riiA1 LYS 7 H 0.02 0.19 0.17 -0.55 8.42 8.24 2riiA1 LYS 7 HA 0.07 0.14 0.77 -0.75 4.32 4.55 2riiA1 LYS 7 HB2 0.07 0.10 0.08 -0.04 1.87 2.09 2riiA1 LYS 7 HB3 0.26 -0.08 -0.03 -0.04 1.79 1.90 2riiA1 LYS 7 HG2 0.14 -0.05 0.03 -0.04 1.46 1.54 2riiA1 LYS 7 HG3 0.07 0.13 -0.03 -0.04 1.46 1.58 2riiA1 LYS 7 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 2riiA1 LYS 7 HD3 0.19 -0.06 -0.02 -0.04 1.68 1.76 2riiA1 LYS 7 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2riiA1 LYS 7 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 2riiA1 ILE 8 H 0.07 0.14 0.08 -0.55 8.25 7.99 2riiA1 ILE 8 HA 0.04 0.08 0.43 -0.75 4.18 3.99 2riiA1 ILE 8 HB 0.04 -0.02 0.07 -0.04 1.89 1.95 2riiA1 ILE 8 HG12 0.09 -0.06 -0.33 -0.04 1.49 1.15 2riiA1 ILE 8 HG13 0.10 0.04 -0.10 -0.04 1.21 1.21 2riiA1 ILE 8 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 2riiA1 ILE 8 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 2riiA1 GLY 9 H -0.03 0.66 0.28 -0.55 8.43 8.80 2riiA1 GLY 9 HA2 -0.07 -0.02 0.38 -0.51 4.01 3.79 2riiA1 GLY 9 HA3 -0.15 0.06 0.54 -0.51 4.01 3.95 2riiA1 HIS 10 H 0.01 0.35 -0.57 -0.55 8.41 7.65 2riiA1 HIS 10 HA -0.01 0.13 0.81 -0.75 4.63 4.81 2riiA1 HIS 10 HB2 -0.01 0.07 -0.00 -0.04 3.26 3.29 2riiA1 HIS 10 HB3 -0.01 0.03 0.07 -0.04 3.20 3.24 2riiA1 HIS 10 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 2riiA1 HIS 10 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 2riiA1 PRO 11 HA 0.02 0.10 0.47 -0.51 4.44 4.51 2riiA1 PRO 11 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.19 2riiA1 PRO 11 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 2riiA1 PRO 11 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 2riiA1 PRO 11 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2riiA1 PRO 11 HD2 0.06 0.08 0.17 -0.04 3.68 3.96 2riiA1 PRO 11 HD3 0.15 0.14 0.23 -0.04 3.65 4.12 2riiA1 ALA 12 H 0.01 0.54 0.32 -0.55 8.40 8.71 2riiA1 ALA 12 HA -0.01 0.13 0.47 -0.75 4.34 4.17 2riiA1 ALA 12 HB3 0.08 -0.02 -0.03 -0.04 1.41 1.40 2riiA1 PRO 13 HA -0.05 -0.02 0.39 -0.51 4.44 4.25 2riiA1 PRO 13 HB2 -0.43 -0.03 0.15 -0.04 2.28 1.93 2riiA1 PRO 13 HB3 -0.17 -0.00 0.12 -0.04 2.02 1.93 2riiA1 PRO 13 HG2 -0.61 0.04 0.16 -0.04 2.03 1.58 2riiA1 PRO 13 HG3 -0.21 0.06 -0.04 -0.04 2.03 1.81 2riiA1 PRO 13 HD2 -0.37 0.04 0.16 -0.04 3.68 3.47 2riiA1 PRO 13 HD3 -0.14 0.26 0.25 -0.04 3.65 3.97 2riiA1 ASN 14 H -0.00 0.11 0.27 -0.55 8.53 8.36 2riiA1 ASN 14 HA -0.03 -0.00 0.32 -0.75 4.76 4.29 2riiA1 ASN 14 HB2 -0.04 0.12 0.16 -0.04 2.88 3.08 2riiA1 ASN 14 HB3 -0.03 -0.02 0.04 -0.04 2.79 2.74 2riiA1 ASN 14 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.82 2riiA1 ASN 14 HD22 -0.06 0.04 -0.07 -0.04 7.74 7.61 2riiA1 PHE 15 H -0.34 0.09 0.29 -0.55 8.34 7.84 2riiA1 PHE 15 HA -0.01 0.12 0.57 -0.75 4.62 4.55 2riiA1 PHE 15 HB2 0.00 -0.09 0.02 -0.04 3.15 3.04 2riiA1 PHE 15 HB3 0.03 0.26 -0.21 -0.04 3.06 3.11 2riiA1 PHE 15 HD2 -0.10 0.13 -0.27 -0.04 7.28 7.00 2riiA1 PHE 15 HE2 -0.51 0.05 -0.17 -0.04 7.38 6.71 2riiA1 PHE 15 HZ -0.58 0.07 -0.18 -0.04 7.32 6.59 2riiA1 LYS 16 H 0.17 0.23 0.10 -0.55 8.42 8.37 2riiA1 LYS 16 HA -0.01 0.46 1.00 -0.75 4.32 5.01 2riiA1 LYS 16 HB2 -0.05 -0.00 -0.13 -0.04 1.87 1.65 2riiA1 LYS 16 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2riiA1 LYS 16 HG2 -0.01 -0.06 -0.14 -0.04 1.46 1.21 2riiA1 LYS 16 HG3 -0.02 0.09 -0.16 -0.04 1.46 1.33 2riiA1 LYS 16 HD2 -0.05 -0.00 -0.12 -0.04 1.69 1.48 2riiA1 LYS 16 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 2riiA1 LYS 16 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 2riiA1 LYS 16 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2riiA1 ALA 17 H 0.13 0.57 0.34 -0.55 8.40 8.90 2riiA1 ALA 17 HA 0.02 0.11 0.77 -0.75 4.34 4.48 2riiA1 ALA 17 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2riiA1 THR 18 H -0.09 0.14 0.24 -0.55 8.28 8.02 2riiA1 THR 18 HA -0.04 0.11 0.67 -0.75 4.39 4.38 2riiA1 THR 18 HB -0.53 -0.05 0.14 -0.04 4.32 3.84 2riiA1 THR 18 HG23 -0.22 0.01 -0.09 -0.04 1.22 0.88 2riiA1 ALA 19 H 0.07 0.45 0.25 -0.55 8.40 8.63 2riiA1 ALA 19 HA 0.14 0.34 1.01 -0.75 4.34 5.07 2riiA1 ALA 19 HB3 0.12 0.01 -0.16 -0.04 1.41 1.33 2riiA1 VAL 20 H 0.20 0.49 0.26 -0.55 8.24 8.65 2riiA1 VAL 20 HA 0.03 0.11 0.65 -0.75 4.13 4.16 2riiA1 VAL 20 HB 0.17 -0.01 0.14 -0.04 2.12 2.38 2riiA1 VAL 20 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.81 2riiA1 VAL 20 HG23 0.22 -0.07 0.04 -0.04 0.95 1.10 2riiA1 MET 21 H 0.01 0.45 0.18 -0.55 8.47 8.57 2riiA1 MET 21 HA 0.05 0.13 0.56 -0.75 4.52 4.50 2riiA1 MET 21 HB2 0.02 -0.20 0.09 -0.04 2.15 2.02 2riiA1 MET 21 HB3 0.05 0.06 0.12 -0.04 2.03 2.22 2riiA1 MET 21 HG2 0.05 0.23 0.03 -0.04 2.63 2.89 2riiA1 MET 21 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.52 2riiA1 MET 21 HE3 0.12 0.01 -0.04 -0.04 2.10 2.15 2riiA1 PRO 22 HA 0.00 0.31 0.41 -0.51 4.44 4.66 2riiA1 PRO 22 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 2riiA1 PRO 22 HB3 0.01 0.09 0.11 -0.04 2.02 2.20 2riiA1 PRO 22 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 2riiA1 PRO 22 HG3 0.03 0.10 -0.40 -0.04 2.03 1.72 2riiA1 PRO 22 HD2 0.04 0.05 0.14 -0.04 3.68 3.88 2riiA1 PRO 22 HD3 0.04 0.12 0.00 -0.04 3.65 3.78 2riiA1 ASP 23 H 0.01 -0.04 -0.47 -0.55 8.40 7.35 2riiA1 ASP 23 HA 0.00 0.16 0.39 -0.75 4.63 4.44 2riiA1 ASP 23 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 2riiA1 ASP 23 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 2riiA1 GLY 24 H -0.02 0.13 -0.14 -0.55 8.43 7.85 2riiA1 GLY 24 HA2 -0.05 0.07 0.20 -0.51 4.01 3.72 2riiA1 GLY 24 HA3 -0.03 0.20 0.82 -0.51 4.01 4.48 2riiA1 GLN 25 H -0.04 -0.02 0.04 -0.55 8.47 7.91 2riiA1 GLN 25 HA -0.17 0.17 0.69 -0.75 4.36 4.28 2riiA1 GLN 25 HB2 0.00 -0.06 0.04 -0.04 2.15 2.09 2riiA1 GLN 25 HB3 0.04 0.17 0.00 -0.04 2.02 2.19 2riiA1 GLN 25 HG2 0.02 0.01 -0.04 -0.04 2.40 2.36 2riiA1 GLN 25 HG3 0.00 0.01 -0.16 -0.04 2.39 2.20 2riiA1 GLN 25 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 2riiA1 GLN 25 HE22 0.08 -0.02 0.01 -0.04 7.69 7.72 2riiA1 PHE 26 H -0.02 0.09 0.18 -0.55 8.34 8.05 2riiA1 PHE 26 HA 0.05 0.21 0.59 -0.75 4.62 4.72 2riiA1 PHE 26 HB2 0.05 0.00 0.04 -0.04 3.15 3.20 2riiA1 PHE 26 HB3 -0.02 -0.08 0.01 -0.04 3.06 2.93 2riiA1 PHE 26 HD2 0.12 -0.00 -0.03 -0.04 7.28 7.32 2riiA1 PHE 26 HE2 0.21 0.03 -0.15 -0.04 7.38 7.44 2riiA1 PHE 26 HZ 0.49 -0.00 -0.05 -0.04 7.32 7.72 2riiA1 LYS 27 H 0.15 0.17 0.14 -0.55 8.42 8.33 2riiA1 LYS 27 HA 0.07 0.03 0.51 -0.75 4.32 4.18 2riiA1 LYS 27 HB2 0.06 0.13 -0.14 -0.04 1.87 1.88 2riiA1 LYS 27 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 2riiA1 LYS 27 HG2 0.02 0.14 -0.29 -0.04 1.46 1.29 2riiA1 LYS 27 HG3 0.03 -0.01 0.04 -0.04 1.46 1.47 2riiA1 LYS 27 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2riiA1 LYS 27 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.56 2riiA1 LYS 27 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2riiA1 LYS 27 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2riiA1 ASP 28 H 0.01 0.14 0.11 -0.55 8.40 8.11 2riiA1 ASP 28 HA -0.01 0.07 0.54 -0.75 4.63 4.47 2riiA1 ASP 28 HB2 -0.02 0.03 0.13 -0.04 2.71 2.80 2riiA1 ASP 28 HB3 -0.03 0.04 -0.05 -0.04 2.70 2.63 2riiA1 ILE 29 H 0.03 0.63 0.42 -0.55 8.25 8.79 2riiA1 ILE 29 HA -0.03 0.18 0.80 -0.75 4.18 4.38 2riiA1 ILE 29 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 2riiA1 ILE 29 HG12 0.10 0.12 0.02 -0.04 1.49 1.69 2riiA1 ILE 29 HG13 0.12 -0.03 0.02 -0.04 1.21 1.27 2riiA1 ILE 29 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 2riiA1 ILE 29 HD13 0.23 -0.00 -0.15 -0.04 0.88 0.91 2riiA1 SER 30 H -0.10 0.27 0.24 -0.55 8.46 8.32 2riiA1 SER 30 HA -0.40 0.35 1.06 -0.75 4.49 4.75 2riiA1 SER 30 HB2 -0.22 -0.17 0.12 -0.04 3.95 3.65 2riiA1 SER 30 HB3 -0.17 0.10 0.11 -0.04 3.93 3.94 2riiA1 LEU 31 H -1.00 0.30 0.27 -0.55 8.37 7.39 2riiA1 LEU 31 HA -0.22 0.13 0.41 -0.75 4.35 3.91 2riiA1 LEU 31 HB2 -1.18 0.02 0.06 -0.04 1.64 0.50 2riiA1 LEU 31 HB3 -0.46 -0.08 0.10 -0.04 1.64 1.16 2riiA1 LEU 31 HG -0.09 0.03 -0.17 -0.04 1.64 1.37 2riiA1 LEU 31 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2riiA1 LEU 31 HD23 0.09 0.02 -0.20 -0.04 0.89 0.76 2riiA1 SER 32 H -0.21 0.04 -0.16 -0.55 8.46 7.58 2riiA1 SER 32 HA -0.08 0.13 0.55 -0.75 4.49 4.34 2riiA1 SER 32 HB2 -0.12 -0.08 0.06 -0.04 3.95 3.78 2riiA1 SER 32 HB3 -0.09 0.08 -0.06 -0.04 3.93 3.82 2riiA1 ASP 33 H -0.17 0.26 -0.27 -0.55 8.40 7.68 2riiA1 ASP 33 HA -0.19 0.04 0.19 -0.75 4.63 3.92 2riiA1 ASP 33 HB2 -0.59 0.10 0.07 -0.04 2.71 2.25 2riiA1 ASP 33 HB3 -0.41 0.02 0.11 -0.04 2.70 2.38 2riiA1 TYR 34 H 0.00 0.17 -0.83 -0.55 8.29 7.09 2riiA1 TYR 34 HA -0.01 0.16 0.66 -0.75 4.56 4.62 2riiA1 TYR 34 HB2 -0.03 0.07 -0.06 -0.04 3.06 3.00 2riiA1 TYR 34 HB3 0.01 -0.00 -0.01 -0.04 2.98 2.94 2riiA1 TYR 34 HD2 -0.04 0.04 -0.08 -0.04 7.15 7.03 2riiA1 TYR 34 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 2riiA1 LYS 35 H -0.01 0.50 -0.06 -0.55 8.42 8.30 2riiA1 LYS 35 HA 0.00 -0.02 0.54 -0.75 4.32 4.09 2riiA1 LYS 35 HB2 -0.03 0.17 0.30 -0.04 1.87 2.26 2riiA1 LYS 35 HB3 -0.03 -0.05 0.11 -0.04 1.79 1.78 2riiA1 LYS 35 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.34 2riiA1 LYS 35 HG3 -0.02 0.12 0.06 -0.04 1.46 1.58 2riiA1 LYS 35 HD2 -0.03 -0.00 -0.16 -0.04 1.69 1.46 2riiA1 LYS 35 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 2riiA1 LYS 35 HE2 -0.04 -0.06 0.06 -0.04 2.99 2.91 2riiA1 LYS 35 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2riiA1 GLY 36 H 0.01 0.31 0.42 -0.55 8.43 8.62 2riiA1 GLY 36 HA2 0.03 -0.06 0.42 -0.51 4.01 3.90 2riiA1 GLY 36 HA3 0.03 0.13 0.80 -0.51 4.01 4.45 2riiA1 LYS 37 H 0.07 0.66 0.22 -0.55 8.42 8.82 2riiA1 LYS 37 HA 0.15 0.19 0.86 -0.75 4.32 4.77 2riiA1 LYS 37 HB2 0.17 0.04 -0.02 -0.04 1.87 2.02 2riiA1 LYS 37 HB3 0.16 0.05 -0.11 -0.04 1.79 1.85 2riiA1 LYS 37 HG2 0.11 0.02 -0.09 -0.04 1.46 1.46 2riiA1 LYS 37 HG3 0.10 -0.03 -0.45 -0.04 1.46 1.04 2riiA1 LYS 37 HD2 0.16 -0.00 -0.11 -0.04 1.69 1.69 2riiA1 LYS 37 HD3 0.16 -0.03 -0.20 -0.04 1.68 1.57 2riiA1 LYS 37 HE2 0.09 0.01 -0.07 -0.04 2.99 2.98 2riiA1 LYS 37 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.94 2riiA1 TYR 38 H 0.35 0.42 0.28 -0.55 8.29 8.79 2riiA1 TYR 38 HA 0.08 0.06 0.74 -0.75 4.56 4.69 2riiA1 TYR 38 HB2 0.12 0.18 0.20 -0.04 3.06 3.52 2riiA1 TYR 38 HB3 0.14 -0.07 -0.06 -0.04 2.98 2.95 2riiA1 TYR 38 HD2 0.10 0.05 -0.02 -0.04 7.15 7.24 2riiA1 TYR 38 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2riiA1 VAL 39 H 0.07 0.45 0.21 -0.55 8.24 8.42 2riiA1 VAL 39 HA 0.08 0.15 0.99 -0.75 4.13 4.60 2riiA1 VAL 39 HB 0.05 -0.09 0.09 -0.04 2.12 2.13 2riiA1 VAL 39 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 2riiA1 VAL 39 HG23 0.02 0.06 -0.17 -0.04 0.95 0.81 2riiA1 VAL 40 H 0.09 0.31 0.08 -0.55 8.24 8.17 2riiA1 VAL 40 HA 0.19 0.22 0.99 -0.75 4.13 4.77 2riiA1 VAL 40 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 2riiA1 VAL 40 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 2riiA1 VAL 40 HG23 0.29 -0.00 -0.12 -0.04 0.95 1.07 2riiA1 PHE 41 H 0.28 0.92 0.34 -0.55 8.34 9.33 2riiA1 PHE 41 HA -0.07 0.33 1.07 -0.75 4.62 5.20 2riiA1 PHE 41 HB2 -0.02 -0.01 -0.14 -0.04 3.15 2.94 2riiA1 PHE 41 HB3 0.02 0.01 0.10 -0.04 3.06 3.15 2riiA1 PHE 41 HD2 -0.39 0.04 -0.12 -0.04 7.28 6.77 2riiA1 PHE 41 HE2 -1.02 -0.01 -0.26 -0.04 7.38 6.05 2riiA1 PHE 41 HZ -1.15 -0.10 -0.26 -0.04 7.32 5.76 2riiA1 PHE 42 H -0.49 0.66 0.38 -0.55 8.34 8.34 2riiA1 PHE 42 HA -0.37 0.25 1.34 -0.75 4.62 5.09 2riiA1 PHE 42 HB2 -0.26 0.12 0.01 -0.04 3.15 2.98 2riiA1 PHE 42 HB3 -0.34 -0.10 -0.26 -0.04 3.06 2.32 2riiA1 PHE 42 HD2 -0.27 0.18 -0.21 -0.04 7.28 6.93 2riiA1 PHE 42 HE2 -0.21 -0.02 -0.21 -0.04 7.38 6.90 2riiA1 PHE 42 HZ -0.21 -0.03 -0.07 -0.04 7.32 6.96 2riiA1 PHE 43 H 0.06 0.88 0.42 -0.55 8.34 9.14 2riiA1 PHE 43 HA -0.45 0.19 0.85 -0.75 4.62 4.46 2riiA1 PHE 43 HB2 -0.05 -0.05 0.25 -0.04 3.15 3.25 2riiA1 PHE 43 HB3 -0.14 -0.02 0.03 -0.04 3.06 2.89 2riiA1 PHE 43 HD2 -0.11 0.04 -0.15 -0.04 7.28 7.02 2riiA1 PHE 43 HE2 -0.30 -0.05 -0.27 -0.04 7.38 6.72 2riiA1 PHE 43 HZ -0.21 0.09 -0.40 -0.04 7.32 6.77 2riiA1 TYR 44 H -0.30 0.54 0.39 -0.55 8.29 8.37 2riiA1 TYR 44 HA 0.11 0.13 0.42 -0.75 4.56 4.47 2riiA1 TYR 44 HB2 0.13 -0.02 0.07 -0.04 3.06 3.20 2riiA1 TYR 44 HB3 0.16 0.07 -0.06 -0.04 2.98 3.11 2riiA1 TYR 44 HD2 -0.15 -0.02 -0.23 -0.04 7.15 6.72 2riiA1 TYR 44 HE2 -0.10 -0.03 -0.28 -0.04 6.85 6.39 2riiA1 PRO 45 HA -0.03 -0.01 0.34 -0.51 4.44 4.22 2riiA1 PRO 45 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.24 2riiA1 PRO 45 HB3 0.01 0.14 0.11 -0.04 2.02 2.24 2riiA1 PRO 45 HG2 0.14 -0.02 0.11 -0.04 2.03 2.22 2riiA1 PRO 45 HG3 0.11 0.06 0.08 -0.04 2.03 2.24 2riiA1 PRO 45 HD2 0.27 0.10 0.17 -0.04 3.68 4.18 2riiA1 PRO 45 HD3 0.17 0.16 0.09 -0.04 3.65 4.03 2riiA1 LEU 46 H 0.20 0.28 0.03 -0.55 8.37 8.34 2riiA1 LEU 46 HA -0.01 0.08 0.83 -0.75 4.35 4.49 2riiA1 LEU 46 HB2 -0.00 -0.02 -0.17 -0.04 1.64 1.41 2riiA1 LEU 46 HB3 -0.06 -0.07 -0.12 -0.04 1.64 1.35 2riiA1 LEU 46 HG -0.03 0.24 0.08 -0.04 1.64 1.89 2riiA1 LEU 46 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.73 2riiA1 LEU 46 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2riiA1 ASP 47 H -0.11 0.09 0.13 -0.55 8.40 7.96 2riiA1 ASP 47 HA -1.09 0.21 0.59 -0.75 4.63 3.59 2riiA1 ASP 47 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.65 2riiA1 ASP 47 HB3 -0.46 0.13 -0.12 -0.04 2.70 2.21 2riiA1 PHE 48 H -0.12 0.01 -0.04 -0.55 8.34 7.64 2riiA1 PHE 48 HA -0.61 0.40 1.09 -0.75 4.62 4.75 2riiA1 PHE 48 HB2 -0.14 -0.11 0.13 -0.04 3.15 2.98 2riiA1 PHE 48 HB3 -0.03 0.10 0.15 -0.04 3.06 3.23 2riiA1 PHE 48 HD2 -0.13 -0.05 -0.06 -0.04 7.28 6.99 2riiA1 PHE 48 HE2 0.12 0.05 -0.03 -0.04 7.38 7.47 2riiA1 PHE 48 HZ 0.21 -0.00 -0.44 -0.04 7.32 7.06 2riiA1 THR 49 H -0.30 0.25 -0.53 -0.55 8.28 7.15 2riiA1 THR 49 HA 0.09 -0.05 0.26 -0.75 4.39 3.93 2riiA1 THR 49 HB 0.18 0.25 -0.08 -0.04 4.32 4.63 2riiA1 THR 49 HG23 0.11 -0.06 0.03 -0.04 1.22 1.26 2riiA1 PHE 50 H 0.29 0.05 0.14 -0.55 8.34 8.27 2riiA1 PHE 50 HA 0.07 0.28 0.78 -0.75 4.62 4.99 2riiA1 PHE 50 HB2 0.04 -0.06 0.10 -0.04 3.15 3.18 2riiA1 PHE 50 HB3 0.04 -0.01 0.11 -0.04 3.06 3.16 2riiA1 PHE 50 HD2 0.04 -0.00 -0.32 -0.04 7.28 6.96 2riiA1 PHE 50 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2riiA1 PHE 50 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.28 2riiA1 VAL 51 H 0.18 -0.07 -0.10 -0.55 8.24 7.70 2riiA1 VAL 51 HA 0.11 0.10 0.69 -0.75 4.13 4.27 2riiA1 VAL 51 HB 0.13 -0.04 -0.07 -0.04 2.12 2.09 2riiA1 VAL 51 HG13 0.08 0.09 -0.05 -0.04 0.97 1.05 2riiA1 VAL 51 HG23 0.10 -0.01 -0.00 -0.04 0.95 1.00 2riiA1 CYS 52 H 0.07 0.12 0.10 -0.55 8.50 8.24 2riiA1 CYS 52 HA 0.06 0.23 0.55 -0.75 4.58 4.66 2riiA1 CYS 52 HB2 0.02 0.05 0.09 -0.04 2.97 3.08 2riiA1 CYS 52 HB3 0.03 0.08 0.13 -0.04 2.97 3.16 2riiA1 PRO 53 HA 0.08 0.06 0.15 -0.51 4.44 4.23 2riiA1 PRO 53 HB2 -0.22 -0.13 0.11 -0.04 2.28 2.00 2riiA1 PRO 53 HB3 0.13 0.12 0.05 -0.04 2.02 2.27 2riiA1 PRO 53 HG2 -0.14 -0.02 -0.05 -0.04 2.03 1.78 2riiA1 PRO 53 HG3 -0.17 0.23 -0.05 -0.04 2.03 2.00 2riiA1 PRO 53 HD2 0.01 0.06 0.14 -0.04 3.68 3.84 2riiA1 PRO 53 HD3 0.11 0.32 0.20 -0.04 3.65 4.24 2riiA1 THR 54 H 0.01 0.20 -1.12 -0.55 8.28 6.82 2riiA1 THR 54 HA -0.03 0.03 0.23 -0.75 4.39 3.86 2riiA1 THR 54 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2riiA1 THR 54 HG23 0.02 0.08 -0.02 -0.04 1.22 1.26 2riiA1 GLU 55 H 0.03 0.13 -0.38 -0.55 8.60 7.83 2riiA1 GLU 55 HA 0.05 0.04 0.51 -0.75 4.29 4.13 2riiA1 GLU 55 HB2 0.07 0.00 0.10 -0.04 2.09 2.22 2riiA1 GLU 55 HB3 0.07 0.01 0.09 -0.04 1.99 2.12 2riiA1 GLU 55 HG2 0.07 0.04 -0.21 -0.04 2.34 2.20 2riiA1 GLU 55 HG3 0.18 -0.03 0.01 -0.04 2.34 2.46 2riiA1 ILE 56 H -0.00 0.34 0.07 -0.55 8.25 8.11 2riiA1 ILE 56 HA 0.12 0.05 0.41 -0.75 4.18 4.01 2riiA1 ILE 56 HB -0.23 0.07 0.05 -0.04 1.89 1.74 2riiA1 ILE 56 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.36 2riiA1 ILE 56 HG13 -0.04 -0.10 0.09 -0.04 1.21 1.12 2riiA1 ILE 56 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.79 2riiA1 ILE 56 HD13 -0.48 0.01 -0.01 -0.04 0.88 0.37 2riiA1 ILE 57 H -0.09 0.37 -0.15 -0.55 8.25 7.83 2riiA1 ILE 57 HA -0.09 0.09 0.39 -0.75 4.18 3.82 2riiA1 ILE 57 HB -0.06 0.06 -0.06 -0.04 1.89 1.79 2riiA1 ILE 57 HG12 -0.19 -0.05 -0.04 -0.04 1.49 1.17 2riiA1 ILE 57 HG13 -0.11 -0.11 -0.31 -0.04 1.21 0.65 2riiA1 ILE 57 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.78 2riiA1 ILE 57 HD13 -0.17 0.07 0.05 -0.04 0.88 0.79 2riiA1 ALA 58 H -0.01 0.36 -0.64 -0.55 8.40 7.57 2riiA1 ALA 58 HA -0.07 0.02 0.42 -0.75 4.34 3.95 2riiA1 ALA 58 HB3 -0.13 0.05 0.14 -0.04 1.41 1.43 2riiA1 PHE 59 H 0.16 0.37 -0.08 -0.55 8.34 8.23 2riiA1 PHE 59 HA -0.05 0.02 0.46 -0.75 4.62 4.30 2riiA1 PHE 59 HB2 -0.19 0.09 0.11 -0.04 3.15 3.12 2riiA1 PHE 59 HB3 -0.22 -0.00 -0.06 -0.04 3.06 2.74 2riiA1 PHE 59 HD2 -0.39 0.17 -0.03 -0.04 7.28 6.99 2riiA1 PHE 59 HE2 -0.20 -0.02 -0.13 -0.04 7.38 7.00 2riiA1 PHE 59 HZ -0.18 -0.04 -0.33 -0.04 7.32 6.74 2riiA1 SER 60 H 0.07 0.64 -0.09 -0.55 8.46 8.53 2riiA1 SER 60 HA 0.04 0.03 0.40 -0.75 4.49 4.20 2riiA1 SER 60 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.92 2riiA1 SER 60 HB3 -0.03 0.11 0.14 -0.04 3.93 4.11 2riiA1 ASP 61 H -0.01 0.57 -0.17 -0.55 8.40 8.24 2riiA1 ASP 61 HA -0.01 0.03 0.36 -0.75 4.63 4.26 2riiA1 ASP 61 HB2 -0.04 0.06 0.23 -0.04 2.71 2.92 2riiA1 ASP 61 HB3 -0.03 -0.08 0.02 -0.04 2.70 2.57 2riiA1 ARG 62 H 0.01 0.38 -0.40 -0.55 8.46 7.90 2riiA1 ARG 62 HA 0.02 0.11 0.53 -0.75 4.34 4.24 2riiA1 ARG 62 HB2 0.03 0.10 0.13 -0.04 1.90 2.13 2riiA1 ARG 62 HB3 0.00 -0.12 0.17 -0.04 1.80 1.82 2riiA1 ARG 62 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.44 2riiA1 ARG 62 HG3 -0.07 0.16 0.09 -0.04 1.67 1.81 2riiA1 ARG 62 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.10 2riiA1 ARG 62 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 2riiA1 ALA 63 H 0.07 0.50 -0.50 -0.55 8.40 7.91 2riiA1 ALA 63 HA 0.22 0.03 0.37 -0.75 4.34 4.21 2riiA1 ALA 63 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2riiA1 GLU 64 H 0.06 0.20 -0.25 -0.55 8.60 8.07 2riiA1 GLU 64 HA 0.06 0.07 0.41 -0.75 4.29 4.08 2riiA1 GLU 64 HB2 0.02 0.02 -0.04 -0.04 2.09 2.04 2riiA1 GLU 64 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2riiA1 GLU 64 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2riiA1 GLU 64 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 2riiA1 GLU 65 H 0.04 0.30 -0.18 -0.55 8.60 8.21 2riiA1 GLU 65 HA -0.06 0.05 0.45 -0.75 4.29 3.98 2riiA1 GLU 65 HB2 -0.20 0.09 0.05 -0.04 2.09 1.99 2riiA1 GLU 65 HB3 -0.19 -0.03 0.04 -0.04 1.99 1.77 2riiA1 GLU 65 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.23 2riiA1 GLU 65 HG3 -0.02 0.08 0.13 -0.04 2.34 2.48 2riiA1 PHE 66 H 0.24 0.27 -0.29 -0.55 8.34 8.00 2riiA1 PHE 66 HA 0.04 0.06 0.47 -0.75 4.62 4.43 2riiA1 PHE 66 HB2 0.06 0.15 0.13 -0.04 3.15 3.44 2riiA1 PHE 66 HB3 0.07 -0.00 -0.17 -0.04 3.06 2.92 2riiA1 PHE 66 HD2 0.06 0.10 -0.11 -0.04 7.28 7.29 2riiA1 PHE 66 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 2riiA1 PHE 66 HZ 0.07 -0.07 -0.10 -0.04 7.32 7.18 2riiA1 LYS 67 H 0.17 0.68 0.14 -0.55 8.42 8.86 2riiA1 LYS 67 HA 0.11 0.09 0.57 -0.75 4.32 4.33 2riiA1 LYS 67 HB2 0.08 -0.04 0.27 -0.04 1.87 2.14 2riiA1 LYS 67 HB3 0.06 -0.01 0.02 -0.04 1.79 1.82 2riiA1 LYS 67 HG2 0.09 0.05 0.07 -0.04 1.46 1.63 2riiA1 LYS 67 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 2riiA1 LYS 67 HD2 0.09 0.01 0.18 -0.04 1.69 1.93 2riiA1 LYS 67 HD3 0.08 0.01 0.06 -0.04 1.68 1.79 2riiA1 LYS 67 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 2riiA1 LYS 67 HE3 0.06 -0.01 0.04 -0.04 2.99 3.05 2riiA1 LYS 68 H 0.03 0.55 -0.28 -0.55 8.42 8.17 2riiA1 LYS 68 HA 0.02 0.01 0.34 -0.75 4.32 3.94 2riiA1 LYS 68 HB2 -0.00 0.17 0.16 -0.04 1.87 2.16 2riiA1 LYS 68 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 2riiA1 LYS 68 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 2riiA1 LYS 68 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 2riiA1 LYS 68 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2riiA1 LYS 68 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2riiA1 LYS 68 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2riiA1 LYS 68 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2riiA1 LEU 69 H 0.05 0.41 -0.90 -0.55 8.37 7.39 2riiA1 LEU 69 HA 0.01 0.15 0.84 -0.75 4.35 4.60 2riiA1 LEU 69 HB2 0.02 0.06 0.04 -0.04 1.64 1.73 2riiA1 LEU 69 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 2riiA1 LEU 69 HG -0.07 0.16 -0.16 -0.04 1.64 1.53 2riiA1 LEU 69 HD13 -0.15 -0.06 -0.05 -0.04 0.93 0.63 2riiA1 LEU 69 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 2riiA1 ASN 70 H 0.07 0.48 -0.04 -0.55 8.53 8.49 2riiA1 ASN 70 HA 0.09 0.02 0.40 -0.75 4.76 4.52 2riiA1 ASN 70 HB2 0.07 -0.05 -0.31 -0.04 2.88 2.55 2riiA1 ASN 70 HB3 0.12 -0.02 0.30 -0.04 2.79 3.15 2riiA1 ASN 70 HD21 0.05 -0.04 0.04 -0.04 7.03 7.04 2riiA1 ASN 70 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 2riiA1 SER 71 H 0.14 0.24 0.04 -0.55 8.46 8.34 2riiA1 SER 71 HA 0.20 0.40 0.93 -0.75 4.49 5.27 2riiA1 SER 71 HB2 0.29 0.10 -0.11 -0.04 3.95 4.19 2riiA1 SER 71 HB3 0.32 -0.15 -0.16 -0.04 3.93 3.90 2riiA1 GLN 72 H 0.12 0.52 0.25 -0.55 8.47 8.81 2riiA1 GLN 72 HA 0.05 0.13 0.92 -0.75 4.36 4.70 2riiA1 GLN 72 HB2 0.08 0.05 -0.16 -0.04 2.15 2.08 2riiA1 GLN 72 HB3 -0.10 0.00 0.05 -0.04 2.02 1.93 2riiA1 GLN 72 HG2 -0.62 -0.04 -0.13 -0.04 2.40 1.57 2riiA1 GLN 72 HG3 -0.27 0.01 -0.46 -0.04 2.39 1.62 2riiA1 GLN 72 HE21 0.12 -0.01 0.02 -0.04 6.97 7.05 2riiA1 GLN 72 HE22 0.19 0.01 -0.05 -0.04 7.69 7.80 2riiA1 VAL 73 H -0.05 0.18 0.11 -0.55 8.24 7.94 2riiA1 VAL 73 HA -0.08 0.20 0.77 -0.75 4.13 4.27 2riiA1 VAL 73 HB -0.09 0.00 0.11 -0.04 2.12 2.10 2riiA1 VAL 73 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 2riiA1 VAL 73 HG23 -0.74 -0.00 -0.05 -0.04 0.95 0.11 2riiA1 ILE 74 H 0.04 0.63 0.36 -0.55 8.25 8.73 2riiA1 ILE 74 HA -0.02 0.25 0.86 -0.75 4.18 4.52 2riiA1 ILE 74 HB 0.19 -0.07 0.04 -0.04 1.89 2.01 2riiA1 ILE 74 HG12 -0.17 0.00 -0.14 -0.04 1.49 1.14 2riiA1 ILE 74 HG13 -0.22 0.01 -0.53 -0.04 1.21 0.43 2riiA1 ILE 74 HG23 0.07 0.02 -0.20 -0.04 0.93 0.77 2riiA1 ILE 74 HD13 -0.45 -0.02 -0.16 -0.04 0.88 0.22 2riiA1 GLY 75 H -0.13 0.56 0.20 -0.55 8.43 8.51 2riiA1 GLY 75 HA2 -1.37 0.31 0.97 -0.51 4.01 3.41 2riiA1 GLY 75 HA3 -0.75 -0.02 0.33 -0.51 4.01 3.06 2riiA1 ALA 76 H -0.65 0.37 0.32 -0.55 8.40 7.89 2riiA1 ALA 76 HA -0.18 0.28 0.74 -0.75 4.34 4.43 2riiA1 ALA 76 HB3 -0.57 -0.01 -0.23 -0.04 1.41 0.56 2riiA1 SER 77 H -0.09 0.53 0.26 -0.55 8.46 8.63 2riiA1 SER 77 HA -0.30 0.16 0.53 -0.75 4.49 4.13 2riiA1 SER 77 HB2 -0.42 0.17 0.11 -0.04 3.95 3.76 2riiA1 SER 77 HB3 -1.43 0.05 -0.16 -0.04 3.93 2.36 2riiA1 VAL 78 H -0.09 0.27 0.20 -0.55 8.24 8.07 2riiA1 VAL 78 HA -0.02 0.06 0.56 -0.75 4.13 3.98 2riiA1 VAL 78 HB -0.04 0.05 0.18 -0.04 2.12 2.28 2riiA1 VAL 78 HG13 -0.06 0.00 0.06 -0.04 0.97 0.93 2riiA1 VAL 78 HG23 -0.05 0.10 0.13 -0.04 0.95 1.09 2riiA1 ASP 79 H 0.03 0.02 -0.21 -0.55 8.40 7.69 2riiA1 ASP 79 HA 0.00 0.14 0.45 -0.75 4.63 4.48 2riiA1 ASP 79 HB2 0.12 -0.02 0.10 -0.04 2.71 2.87 2riiA1 ASP 79 HB3 0.13 0.02 0.08 -0.04 2.70 2.88 2riiA1 SER 80 H -0.01 0.08 0.20 -0.55 8.46 8.18 2riiA1 SER 80 HA -0.10 0.16 0.39 -0.75 4.49 4.19 2riiA1 SER 80 HB2 -0.19 0.05 0.20 -0.04 3.95 3.97 2riiA1 SER 80 HB3 -0.04 0.13 0.20 -0.04 3.93 4.19 2riiA1 HIS 81 H -0.12 0.19 0.20 -0.55 8.41 8.13 2riiA1 HIS 81 HA -0.28 0.18 0.55 -0.75 4.63 4.32 2riiA1 HIS 81 HB2 0.23 0.02 -0.01 -0.04 3.26 3.47 2riiA1 HIS 81 HB3 -0.08 0.19 0.08 -0.04 3.20 3.35 2riiA1 HIS 81 HD2 -0.29 -0.01 0.16 -0.04 6.97 6.78 2riiA1 HIS 81 HE1 -0.93 0.05 -0.01 -0.04 7.75 6.82 2riiA1 PHE 82 H -0.45 0.02 -0.22 -0.55 8.34 7.13 2riiA1 PHE 82 HA 0.20 0.16 0.46 -0.75 4.62 4.69 2riiA1 PHE 82 HB2 -0.09 -0.06 0.04 -0.04 3.15 3.00 2riiA1 PHE 82 HB3 0.02 0.09 -0.01 -0.04 3.06 3.12 2riiA1 PHE 82 HD2 0.05 0.03 -0.00 -0.04 7.28 7.31 2riiA1 PHE 82 HE2 -0.20 0.03 -0.00 -0.04 7.38 7.17 2riiA1 PHE 82 HZ -0.13 0.03 -0.00 -0.04 7.32 7.18 2riiA1 GLU 83 H 0.12 -0.03 -0.26 -0.55 8.60 7.88 2riiA1 GLU 83 HA 0.29 0.10 0.39 -0.75 4.29 4.32 2riiA1 GLU 83 HB2 0.17 0.23 0.07 -0.04 2.09 2.51 2riiA1 GLU 83 HB3 0.31 0.02 -0.03 -0.04 1.99 2.24 2riiA1 GLU 83 HG2 0.11 -0.04 0.05 -0.04 2.34 2.42 2riiA1 GLU 83 HG3 0.08 -0.18 0.13 -0.04 2.34 2.32 2riiA1 HIS 84 H 0.29 0.31 -0.33 -0.55 8.41 8.13 2riiA1 HIS 84 HA 0.33 0.04 0.29 -0.75 4.63 4.54 2riiA1 HIS 84 HB2 0.21 0.07 0.14 -0.04 3.26 3.64 2riiA1 HIS 84 HB3 0.18 0.05 -0.01 -0.04 3.20 3.37 2riiA1 HIS 84 HD2 0.13 0.13 -0.22 -0.04 6.97 6.97 2riiA1 HIS 84 HE1 0.07 -0.20 -0.15 -0.04 7.75 7.42 2riiA1 LEU 85 H 0.28 0.33 -0.03 -0.55 8.37 8.41 2riiA1 LEU 85 HA 0.10 0.04 0.41 -0.75 4.35 4.15 2riiA1 LEU 85 HB2 0.29 0.05 0.16 -0.04 1.64 2.09 2riiA1 LEU 85 HB3 0.21 0.06 -0.04 -0.04 1.64 1.83 2riiA1 LEU 85 HG -0.19 -0.03 0.05 -0.04 1.64 1.43 2riiA1 LEU 85 HD13 0.34 -0.03 0.01 -0.04 0.93 1.21 2riiA1 LEU 85 HD23 -0.03 0.01 0.03 -0.04 0.89 0.85 2riiA1 ALA 86 H 0.31 0.40 -0.43 -0.55 8.40 8.13 2riiA1 ALA 86 HA 0.22 0.01 0.24 -0.75 4.34 4.06 2riiA1 ALA 86 HB3 0.29 0.01 0.06 -0.04 1.41 1.73 2riiA1 TRP 87 H 0.49 0.53 -0.07 -0.55 7.97 8.36 2riiA1 TRP 87 HA -0.08 0.08 0.59 -0.75 4.62 4.45 2riiA1 TRP 87 HB2 -0.19 0.02 0.09 -0.04 3.23 3.10 2riiA1 TRP 87 HB3 -0.12 -0.00 0.12 -0.04 3.23 3.19 2riiA1 TRP 87 HD1 -0.68 0.04 0.19 -0.04 7.22 6.72 2riiA1 TRP 87 HE1 -0.33 0.10 0.02 -0.04 10.20 9.96 2riiA1 TRP 87 HE3 -0.18 -0.07 -0.03 -0.04 7.59 7.28 2riiA1 TRP 87 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 2riiA1 TRP 87 HZ3 -0.40 -0.07 -0.04 -0.04 7.13 6.58 2riiA1 TRP 87 HH2 -0.22 -0.09 0.03 -0.04 7.19 6.87 2riiA1 VAL 88 H 0.15 0.57 -0.03 -0.55 8.24 8.39 2riiA1 VAL 88 HA -0.15 0.07 0.51 -0.75 4.13 3.81 2riiA1 VAL 88 HB 0.04 0.07 0.05 -0.04 2.12 2.24 2riiA1 VAL 88 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.72 2riiA1 VAL 88 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 2riiA1 ASN 89 H 0.12 0.40 -0.33 -0.55 8.53 8.18 2riiA1 ASN 89 HA 0.03 0.09 0.58 -0.75 4.76 4.71 2riiA1 ASN 89 HB2 0.11 0.02 0.04 -0.04 2.88 3.01 2riiA1 ASN 89 HB3 0.06 -0.08 0.14 -0.04 2.79 2.87 2riiA1 ASN 89 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 2riiA1 ASN 89 HD22 0.08 -0.07 -0.13 -0.04 7.74 7.57 2riiA1 THR 90 H 0.09 0.31 -0.60 -0.55 8.28 7.54 2riiA1 THR 90 HA 0.10 0.14 0.82 -0.75 4.39 4.69 2riiA1 THR 90 HB 0.23 -0.06 0.13 -0.04 4.32 4.59 2riiA1 THR 90 HG23 0.19 0.00 -0.17 -0.04 1.22 1.19 2riiA1 PRO 91 HA -0.03 0.03 0.40 -0.51 4.44 4.33 2riiA1 PRO 91 HB2 0.01 -0.09 -0.01 -0.04 2.28 2.14 2riiA1 PRO 91 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 2riiA1 PRO 91 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 2riiA1 PRO 91 HG3 0.01 0.07 0.02 -0.04 2.03 2.08 2riiA1 PRO 91 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 2riiA1 PRO 91 HD3 0.04 0.37 -0.08 -0.04 3.65 3.94 2riiA1 LYS 92 H -0.06 0.18 -0.03 -0.55 8.42 7.96 2riiA1 LYS 92 HA -0.08 0.29 0.16 -0.75 4.32 3.93 2riiA1 LYS 92 HB2 -0.04 -0.14 0.10 -0.04 1.87 1.75 2riiA1 LYS 92 HB3 -0.06 0.01 0.01 -0.04 1.79 1.70 2riiA1 LYS 92 HG2 -0.12 0.23 -0.09 -0.04 1.46 1.43 2riiA1 LYS 92 HG3 -0.08 -0.04 -0.00 -0.04 1.46 1.30 2riiA1 LYS 92 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 2riiA1 LYS 92 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 2riiA1 LYS 92 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.93 2riiA1 LYS 92 HE3 -0.05 -0.06 0.02 -0.04 2.99 2.86 2riiA1 LYS 93 H -0.02 0.07 -0.15 -0.55 8.42 7.76 2riiA1 LYS 93 HA -0.01 0.04 0.34 -0.75 4.32 3.93 2riiA1 LYS 93 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 2riiA1 LYS 93 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.75 2riiA1 LYS 93 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2riiA1 LYS 93 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 2riiA1 LYS 93 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2riiA1 LYS 93 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2riiA1 LYS 93 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2riiA1 LYS 93 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 2riiA1 GLN 94 H 0.01 0.27 -0.39 -0.55 8.47 7.82 2riiA1 GLN 94 HA 0.02 0.05 0.62 -0.75 4.36 4.30 2riiA1 GLN 94 HB2 0.04 0.07 -0.01 -0.04 2.15 2.21 2riiA1 GLN 94 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2riiA1 GLN 94 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2riiA1 GLN 94 HG3 0.02 -0.07 -0.05 -0.04 2.39 2.24 2riiA1 GLN 94 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2riiA1 GLN 94 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2riiA1 GLY 95 H 0.02 0.44 -0.38 -0.55 8.43 7.96 2riiA1 GLY 95 HA2 0.05 -0.05 0.33 -0.51 4.01 3.82 2riiA1 GLY 95 HA3 0.06 0.00 0.48 -0.51 4.01 4.05 2riiA1 GLY 96 H -0.01 0.25 0.10 -0.55 8.43 8.23 2riiA1 GLY 96 HA2 0.11 0.08 0.60 -0.51 4.01 4.30 2riiA1 GLY 96 HA3 -0.01 0.23 0.16 -0.51 4.01 3.88 2riiA1 LEU 97 H -0.62 0.59 0.22 -0.55 8.37 8.01 2riiA1 LEU 97 HA -0.55 0.03 0.81 -0.75 4.35 3.89 2riiA1 LEU 97 HB2 -0.67 0.06 -0.21 -0.04 1.64 0.78 2riiA1 LEU 97 HB3 -0.44 0.10 -0.13 -0.04 1.64 1.13 2riiA1 LEU 97 HG -2.42 -0.00 -0.12 -0.04 1.64 -0.94 2riiA1 LEU 97 HD13 -0.64 -0.02 -0.11 -0.04 0.93 0.11 2riiA1 LEU 97 HD23 -0.62 -0.02 -0.05 -0.04 0.89 0.15 2riiA1 GLY 98 H -0.18 0.35 0.07 -0.55 8.43 8.12 2riiA1 GLY 98 HA2 -0.07 0.06 0.23 -0.51 4.01 3.72 2riiA1 GLY 98 HA3 -0.09 -0.05 0.62 -0.51 4.01 3.97 2riiA1 PRO 99 HA -0.04 0.04 0.50 -0.51 4.44 4.43 2riiA1 PRO 99 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.18 2riiA1 PRO 99 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 2riiA1 PRO 99 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 2riiA1 PRO 99 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 2riiA1 PRO 99 HD2 -0.05 0.01 0.24 -0.04 3.68 3.84 2riiA1 PRO 99 HD3 -0.03 0.12 0.13 -0.04 3.65 3.83 2riiA1 MET 100 H -0.04 0.19 0.16 -0.55 8.47 8.24 2riiA1 MET 100 HA -0.06 0.13 0.76 -0.75 4.52 4.59 2riiA1 MET 100 HB2 -0.05 0.02 0.04 -0.04 2.15 2.11 2riiA1 MET 100 HB3 -0.05 -0.04 -0.09 -0.04 2.03 1.81 2riiA1 MET 100 HG2 -0.16 0.23 -0.26 -0.04 2.63 2.40 2riiA1 MET 100 HG3 -0.15 -0.05 -0.10 -0.04 2.56 2.22 2riiA1 MET 100 HE3 -0.15 0.06 -0.11 -0.04 2.10 1.86 2riiA1 ASN 101 H -0.01 0.14 0.14 -0.55 8.53 8.25 2riiA1 ASN 101 HA 0.01 0.15 0.66 -0.75 4.76 4.83 2riiA1 ASN 101 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 2riiA1 ASN 101 HB3 0.03 -0.05 0.20 -0.04 2.79 2.92 2riiA1 ASN 101 HD21 0.00 -0.05 0.03 -0.04 7.03 6.96 2riiA1 ASN 101 HD22 0.01 0.31 0.14 -0.04 7.74 8.16 2riiA1 ILE 102 H 0.00 0.08 -0.26 -0.55 8.25 7.53 2riiA1 ILE 102 HA 0.02 0.27 1.08 -0.75 4.18 4.80 2riiA1 ILE 102 HB 0.03 0.22 -0.01 -0.04 1.89 2.09 2riiA1 ILE 102 HG12 0.07 -0.03 -0.25 -0.04 1.49 1.24 2riiA1 ILE 102 HG13 0.02 -0.16 -0.00 -0.04 1.21 1.03 2riiA1 ILE 102 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 2riiA1 ILE 102 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 2riiA1 PRO 103 HA 0.05 0.24 0.51 -0.51 4.44 4.73 2riiA1 PRO 103 HB2 0.06 -0.05 -0.13 -0.04 2.28 2.12 2riiA1 PRO 103 HB3 0.09 -0.02 0.01 -0.04 2.02 2.06 2riiA1 PRO 103 HG2 -0.02 0.06 0.11 -0.04 2.03 2.13 2riiA1 PRO 103 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 2riiA1 PRO 103 HD2 0.02 0.23 0.33 -0.04 3.68 4.22 2riiA1 PRO 103 HD3 0.05 0.09 0.14 -0.04 3.65 3.89 2riiA1 LEU 104 H 0.09 0.55 0.22 -0.55 8.37 8.68 2riiA1 LEU 104 HA 0.00 0.26 0.84 -0.75 4.35 4.70 2riiA1 LEU 104 HB2 0.14 -0.12 0.15 -0.04 1.64 1.77 2riiA1 LEU 104 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.48 2riiA1 LEU 104 HG -0.01 0.12 -0.17 -0.04 1.64 1.54 2riiA1 LEU 104 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.65 2riiA1 LEU 104 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.69 2riiA1 VAL 105 H 0.02 0.90 0.27 -0.55 8.24 8.88 2riiA1 VAL 105 HA 0.11 0.04 0.50 -0.75 4.13 4.02 2riiA1 VAL 105 HB -0.04 0.02 0.04 -0.04 2.12 2.10 2riiA1 VAL 105 HG13 -0.06 -0.04 -0.26 -0.04 0.97 0.57 2riiA1 VAL 105 HG23 0.14 0.01 -0.15 -0.04 0.95 0.91 2riiA1 SER 106 H 0.04 0.32 0.21 -0.55 8.46 8.48 2riiA1 SER 106 HA 0.02 0.28 0.91 -0.75 4.49 4.95 2riiA1 SER 106 HB2 -0.40 0.04 -0.12 -0.04 3.95 3.43 2riiA1 SER 106 HB3 -0.05 0.10 0.22 -0.04 3.93 4.16 2riiA1 ASP 107 H -0.02 0.45 0.11 -0.55 8.40 8.39 2riiA1 ASP 107 HA 0.00 0.12 0.87 -0.75 4.63 4.87 2riiA1 ASP 107 HB2 0.01 0.10 -0.24 -0.04 2.71 2.53 2riiA1 ASP 107 HB3 0.02 0.15 -0.07 -0.04 2.70 2.76 2riiA1 PRO 108 HA -0.02 0.35 0.54 -0.51 4.44 4.81 2riiA1 PRO 108 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 2riiA1 PRO 108 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 2riiA1 PRO 108 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 2riiA1 PRO 108 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.04 2riiA1 PRO 108 HD2 -0.01 0.18 0.00 -0.04 3.68 3.81 2riiA1 PRO 108 HD3 -0.02 0.10 -0.18 -0.04 3.65 3.51 2riiA1 LYS 109 H -0.00 0.06 -0.18 -0.55 8.42 7.74 2riiA1 LYS 109 HA -0.01 0.22 0.67 -0.75 4.32 4.45 2riiA1 LYS 109 HB2 0.01 -0.15 0.03 -0.04 1.87 1.71 2riiA1 LYS 109 HB3 -0.00 0.08 0.13 -0.04 1.79 1.96 2riiA1 LYS 109 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 2riiA1 LYS 109 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 2riiA1 LYS 109 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2riiA1 LYS 109 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 2riiA1 LYS 109 HE2 -0.00 0.00 0.03 -0.04 2.99 2.97 2riiA1 LYS 109 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2riiA1 ARG 110 H -0.01 0.38 -0.34 -0.55 8.46 7.93 2riiA1 ARG 110 HA -0.02 0.06 0.27 -0.75 4.34 3.90 2riiA1 ARG 110 HB2 -0.03 0.13 0.11 -0.04 1.90 2.07 2riiA1 ARG 110 HB3 -0.05 -0.09 0.07 -0.04 1.80 1.69 2riiA1 ARG 110 HG2 -0.02 0.02 -0.57 -0.04 1.67 1.06 2riiA1 ARG 110 HG3 -0.03 0.01 -0.10 -0.04 1.67 1.50 2riiA1 ARG 110 HD2 -0.05 -0.08 -0.06 -0.04 3.22 2.99 2riiA1 ARG 110 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 2riiA1 THR 111 H 0.01 -0.02 -0.38 -0.55 8.28 7.35 2riiA1 THR 111 HA 0.01 0.21 0.48 -0.75 4.39 4.34 2riiA1 THR 111 HB 0.02 0.07 -0.01 -0.04 4.32 4.36 2riiA1 THR 111 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 2riiA1 ILE 112 H 0.06 0.03 -0.02 -0.55 8.25 7.76 2riiA1 ILE 112 HA 0.17 0.23 0.52 -0.75 4.18 4.34 2riiA1 ILE 112 HB 0.09 -0.04 -0.07 -0.04 1.89 1.83 2riiA1 ILE 112 HG12 0.10 0.10 -0.03 -0.04 1.49 1.62 2riiA1 ILE 112 HG13 0.05 -0.16 0.04 -0.04 1.21 1.10 2riiA1 ILE 112 HG23 -0.06 0.05 -0.18 -0.04 0.93 0.70 2riiA1 ILE 112 HD13 -0.05 0.03 -0.11 -0.04 0.88 0.71 2riiA1 ALA 113 H 0.07 0.04 -0.35 -0.55 8.40 7.61 2riiA1 ALA 113 HA -0.53 0.13 0.31 -0.75 4.34 3.49 2riiA1 ALA 113 HB3 -0.16 0.05 -0.18 -0.04 1.41 1.08 2riiA1 GLN 114 H -0.01 0.32 -0.37 -0.55 8.47 7.86 2riiA1 GLN 114 HA -0.02 -0.04 0.37 -0.75 4.36 3.91 2riiA1 GLN 114 HB2 -0.00 0.06 0.25 -0.04 2.15 2.42 2riiA1 GLN 114 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 2riiA1 GLN 114 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.37 2riiA1 GLN 114 HG3 -0.03 -0.05 0.03 -0.04 2.39 2.30 2riiA1 GLN 114 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 2riiA1 GLN 114 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 2riiA1 ASP 115 H 0.08 0.39 -0.37 -0.55 8.40 7.95 2riiA1 ASP 115 HA -0.02 0.00 0.43 -0.75 4.63 4.29 2riiA1 ASP 115 HB2 0.08 0.21 0.20 -0.04 2.71 3.16 2riiA1 ASP 115 HB3 0.14 0.08 0.01 -0.04 2.70 2.89 2riiA1 TYR 116 H 0.14 0.19 -0.58 -0.55 8.29 7.49 2riiA1 TYR 116 HA -0.09 0.23 0.85 -0.75 4.56 4.80 2riiA1 TYR 116 HB2 -0.05 0.06 0.03 -0.04 3.06 3.06 2riiA1 TYR 116 HB3 -0.15 -0.05 -0.02 -0.04 2.98 2.73 2riiA1 TYR 116 HD2 -1.03 0.05 -0.10 -0.04 7.15 6.02 2riiA1 TYR 116 HE2 -0.16 0.05 -0.08 -0.04 6.85 6.62 2riiA1 GLY 117 H 0.03 0.18 -0.23 -0.55 8.43 7.86 2riiA1 GLY 117 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2riiA1 GLY 117 HA3 0.08 0.01 0.26 -0.51 4.01 3.84 2riiA1 VAL 118 H -0.04 0.38 -0.17 -0.55 8.24 7.85 2riiA1 VAL 118 HA 0.17 0.22 0.70 -0.75 4.13 4.46 2riiA1 VAL 118 HB 0.02 -0.06 0.07 -0.04 2.12 2.10 2riiA1 VAL 118 HG13 0.29 0.05 -0.36 -0.04 0.97 0.91 2riiA1 VAL 118 HG23 -0.89 -0.00 -0.11 -0.04 0.95 -0.09 2riiA1 LEU 119 H -0.05 0.14 -0.27 -0.55 8.37 7.64 2riiA1 LEU 119 HA -0.21 0.17 0.65 -0.75 4.35 4.21 2riiA1 LEU 119 HB2 -0.11 -0.12 -0.24 -0.04 1.64 1.12 2riiA1 LEU 119 HB3 -0.07 0.01 -0.08 -0.04 1.64 1.46 2riiA1 LEU 119 HG -0.11 0.00 -0.46 -0.04 1.64 1.03 2riiA1 LEU 119 HD13 -0.11 -0.01 -0.25 -0.04 0.93 0.53 2riiA1 LEU 119 HD23 -0.05 0.04 -0.09 -0.04 0.89 0.75 2riiA1 LYS 120 H -0.37 0.69 0.20 -0.55 8.42 8.38 2riiA1 LYS 120 HA -0.10 0.20 0.99 -0.75 4.32 4.65 2riiA1 LYS 120 HB2 -0.19 -0.03 0.06 -0.04 1.87 1.66 2riiA1 LYS 120 HB3 -1.29 0.07 -0.01 -0.04 1.79 0.52 2riiA1 LYS 120 HG2 -0.65 0.22 0.04 -0.04 1.46 1.02 2riiA1 LYS 120 HG3 -0.28 -0.24 0.05 -0.04 1.46 0.95 2riiA1 LYS 120 HD2 -0.72 0.02 -0.04 -0.04 1.69 0.92 2riiA1 LYS 120 HD3 -0.21 0.01 -0.04 -0.04 1.68 1.40 2riiA1 LYS 120 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.79 2riiA1 LYS 120 HE3 0.24 0.04 -0.01 -0.04 2.99 3.22 2riiA1 ALA 121 H -0.04 0.25 0.07 -0.55 8.40 8.14 2riiA1 ALA 121 HA -0.05 0.09 0.23 -0.75 4.34 3.85 2riiA1 ALA 121 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 2riiA1 ASP 122 H -0.03 0.07 -0.09 -0.55 8.40 7.80 2riiA1 ASP 122 HA -0.02 0.07 0.29 -0.75 4.63 4.21 2riiA1 ASP 122 HB2 -0.03 0.04 -0.07 -0.04 2.71 2.61 2riiA1 ASP 122 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 2riiA1 GLU 123 H -0.09 0.17 -0.42 -0.55 8.60 7.71 2riiA1 GLU 123 HA -0.06 0.20 0.65 -0.75 4.29 4.33 2riiA1 GLU 123 HB2 -0.13 -0.04 -0.03 -0.04 2.09 1.85 2riiA1 GLU 123 HB3 -0.08 0.01 -0.00 -0.04 1.99 1.89 2riiA1 GLU 123 HG2 -0.08 -0.12 -0.11 -0.04 2.34 1.99 2riiA1 GLU 123 HG3 -0.09 -0.00 -0.06 -0.04 2.34 2.15 2riiA1 GLY 124 H -0.09 0.33 0.10 -0.55 8.43 8.22 2riiA1 GLY 124 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.72 2riiA1 GLY 124 HA3 -0.06 0.09 0.57 -0.51 4.01 4.10 2riiA1 ILE 125 H -0.16 0.20 0.08 -0.55 8.25 7.82 2riiA1 ILE 125 HA -0.11 0.14 0.81 -0.75 4.18 4.27 2riiA1 ILE 125 HB -0.10 0.06 0.15 -0.04 1.89 1.95 2riiA1 ILE 125 HG12 -0.12 -0.05 -0.24 -0.04 1.49 1.04 2riiA1 ILE 125 HG13 -0.21 -0.06 -0.19 -0.04 1.21 0.71 2riiA1 ILE 125 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.69 2riiA1 ILE 125 HD13 -0.08 0.00 -0.09 -0.04 0.88 0.68 2riiA1 SER 126 H -0.12 0.15 0.17 -0.55 8.46 8.11 2riiA1 SER 126 HA -0.25 0.27 0.69 -0.75 4.49 4.45 2riiA1 SER 126 HB2 -0.07 0.20 -0.09 -0.04 3.95 3.95 2riiA1 SER 126 HB3 -0.30 -0.07 -0.01 -0.04 3.93 3.51 2riiA1 PHE 127 H -0.10 0.52 0.26 -0.55 8.34 8.47 2riiA1 PHE 127 HA 0.00 0.03 0.63 -0.75 4.62 4.53 2riiA1 PHE 127 HB2 -0.03 0.01 0.02 -0.04 3.15 3.11 2riiA1 PHE 127 HB3 0.00 0.14 -0.08 -0.04 3.06 3.08 2riiA1 PHE 127 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.21 2riiA1 PHE 127 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2riiA1 PHE 127 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 2riiA1 ARG 128 H 0.22 0.35 0.06 -0.55 8.46 8.54 2riiA1 ARG 128 HA 0.19 0.18 0.38 -0.75 4.34 4.34 2riiA1 ARG 128 HB2 0.11 0.03 0.21 -0.04 1.90 2.20 2riiA1 ARG 128 HB3 0.14 -0.03 0.10 -0.04 1.80 1.97 2riiA1 ARG 128 HG2 0.17 -0.11 0.02 -0.04 1.67 1.71 2riiA1 ARG 128 HG3 0.14 0.04 -0.02 -0.04 1.67 1.80 2riiA1 ARG 128 HD2 0.10 0.25 -0.14 -0.04 3.22 3.40 2riiA1 ARG 128 HD3 0.14 -0.14 -0.00 -0.04 3.22 3.18 2riiA1 GLY 129 H 0.21 0.39 0.26 -0.55 8.43 8.73 2riiA1 GLY 129 HA2 -0.00 0.28 1.01 -0.51 4.01 4.79 2riiA1 GLY 129 HA3 0.14 -0.02 0.28 -0.51 4.01 3.90 2riiA1 LEU 130 H -0.36 0.60 0.39 -0.55 8.37 8.46 2riiA1 LEU 130 HA 0.03 0.24 1.13 -0.75 4.35 4.99 2riiA1 LEU 130 HB2 -0.02 0.01 -0.24 -0.04 1.64 1.34 2riiA1 LEU 130 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.56 2riiA1 LEU 130 HG 0.03 0.06 -0.24 -0.04 1.64 1.46 2riiA1 LEU 130 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.58 2riiA1 LEU 130 HD23 0.06 -0.02 -0.32 -0.04 0.89 0.57 2riiA1 PHE 131 H 0.23 0.80 0.39 -0.55 8.34 9.20 2riiA1 PHE 131 HA 0.17 0.25 1.19 -0.75 4.62 5.47 2riiA1 PHE 131 HB2 0.30 -0.03 0.12 -0.04 3.15 3.50 2riiA1 PHE 131 HB3 0.30 0.01 0.00 -0.04 3.06 3.33 2riiA1 PHE 131 HD2 0.16 0.07 -0.10 -0.04 7.28 7.37 2riiA1 PHE 131 HE2 0.31 0.02 -0.14 -0.04 7.38 7.53 2riiA1 PHE 131 HZ 0.26 0.11 -0.12 -0.04 7.32 7.53 2riiA1 ILE 132 H 0.22 0.62 0.35 -0.55 8.25 8.89 2riiA1 ILE 132 HA 0.23 0.27 1.16 -0.75 4.18 5.08 2riiA1 ILE 132 HB 0.19 -0.03 0.16 -0.04 1.89 2.16 2riiA1 ILE 132 HG12 0.25 0.03 -0.04 -0.04 1.49 1.68 2riiA1 ILE 132 HG13 0.19 -0.06 -0.25 -0.04 1.21 1.04 2riiA1 ILE 132 HG23 0.31 -0.00 -0.20 -0.04 0.93 1.00 2riiA1 ILE 132 HD13 0.27 -0.01 -0.06 -0.04 0.88 1.03 2riiA1 ILE 133 H 0.15 0.84 0.38 -0.55 8.25 9.07 2riiA1 ILE 133 HA -0.01 0.17 0.88 -0.75 4.18 4.47 2riiA1 ILE 133 HB 0.05 0.01 0.08 -0.04 1.89 1.99 2riiA1 ILE 133 HG12 0.14 -0.00 -0.20 -0.04 1.49 1.38 2riiA1 ILE 133 HG13 0.21 -0.16 -0.46 -0.04 1.21 0.76 2riiA1 ILE 133 HG23 -0.02 0.05 -0.32 -0.04 0.93 0.60 2riiA1 ILE 133 HD13 0.17 0.01 -0.13 -0.04 0.88 0.90 2riiA1 ASP 134 H -0.22 0.52 0.20 -0.55 8.40 8.34 2riiA1 ASP 134 HA -1.72 0.23 0.81 -0.75 4.63 3.19 2riiA1 ASP 134 HB2 -0.70 -0.04 0.15 -0.04 2.71 2.08 2riiA1 ASP 134 HB3 -0.49 0.10 0.02 -0.04 2.70 2.30 2riiA1 ASP 135 H -0.47 0.22 0.07 -0.55 8.40 7.67 2riiA1 ASP 135 HA -0.05 0.24 0.15 -0.75 4.63 4.21 2riiA1 ASP 135 HB2 0.04 0.03 -0.05 -0.04 2.71 2.69 2riiA1 ASP 135 HB3 0.11 0.12 -0.23 -0.04 2.70 2.66 2riiA1 LYS 136 H -0.11 0.03 -0.29 -0.55 8.42 7.49 2riiA1 LYS 136 HA -0.03 0.22 0.76 -0.75 4.32 4.52 2riiA1 LYS 136 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.79 2riiA1 LYS 136 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 2riiA1 LYS 136 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2riiA1 LYS 136 HG3 0.00 -0.02 -0.10 -0.04 1.46 1.30 2riiA1 LYS 136 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2riiA1 LYS 136 HD3 0.01 0.03 -0.00 -0.04 1.68 1.69 2riiA1 LYS 136 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2riiA1 LYS 136 HE3 0.03 0.06 0.01 -0.04 2.99 3.04 2riiA1 GLY 137 H -0.09 0.54 -0.43 -0.55 8.43 7.90 2riiA1 GLY 137 HA2 -0.05 0.11 0.25 -0.51 4.01 3.81 2riiA1 GLY 137 HA3 -0.03 0.04 0.23 -0.51 4.01 3.74 2riiA1 ILE 138 H -0.08 -0.03 -0.34 -0.55 8.25 7.25 2riiA1 ILE 138 HA -0.01 0.14 0.44 -0.75 4.18 4.00 2riiA1 ILE 138 HB -0.06 -0.13 -0.06 -0.04 1.89 1.60 2riiA1 ILE 138 HG12 -0.02 0.08 -0.24 -0.04 1.49 1.27 2riiA1 ILE 138 HG13 -0.02 -0.00 -0.10 -0.04 1.21 1.04 2riiA1 ILE 138 HG23 -0.04 0.04 -0.34 -0.04 0.93 0.55 2riiA1 ILE 138 HD13 0.01 0.06 -0.29 -0.04 0.88 0.62 2riiA1 LEU 139 H 0.02 0.64 0.19 -0.55 8.37 8.67 2riiA1 LEU 139 HA 0.05 0.03 0.59 -0.75 4.35 4.27 2riiA1 LEU 139 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 2riiA1 LEU 139 HB3 0.06 0.20 0.09 -0.04 1.64 1.95 2riiA1 LEU 139 HG 0.16 -0.11 -0.22 -0.04 1.64 1.42 2riiA1 LEU 139 HD13 0.38 0.00 -0.11 -0.04 0.93 1.16 2riiA1 LEU 139 HD23 0.16 -0.02 -0.49 -0.04 0.89 0.49 2riiA1 ARG 140 H -0.01 0.59 0.46 -0.55 8.46 8.96 2riiA1 ARG 140 HA -0.15 0.14 1.01 -0.75 4.34 4.58 2riiA1 ARG 140 HB2 -0.40 0.09 0.02 -0.04 1.90 1.57 2riiA1 ARG 140 HB3 -1.09 -0.04 0.06 -0.04 1.80 0.69 2riiA1 ARG 140 HG2 -0.17 0.00 -0.27 -0.04 1.67 1.19 2riiA1 ARG 140 HG3 -0.17 0.19 -0.21 -0.04 1.67 1.43 2riiA1 ARG 140 HD2 -0.15 -0.13 -0.04 -0.04 3.22 2.86 2riiA1 ARG 140 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.03 2riiA1 GLN 141 H 0.07 0.22 0.27 -0.55 8.47 8.48 2riiA1 GLN 141 HA 0.11 0.08 0.52 -0.75 4.36 4.31 2riiA1 GLN 141 HB2 0.24 0.04 0.15 -0.04 2.15 2.54 2riiA1 GLN 141 HB3 0.25 0.05 -0.38 -0.04 2.02 1.89 2riiA1 GLN 141 HG2 0.31 -0.01 -0.10 -0.04 2.40 2.56 2riiA1 GLN 141 HG3 0.18 -0.14 -0.10 -0.04 2.39 2.29 2riiA1 GLN 141 HE21 0.06 0.06 -0.17 -0.04 6.97 6.89 2riiA1 GLN 141 HE22 0.14 0.00 -0.04 -0.04 7.69 7.75 2riiA1 ILE 142 H 0.08 0.24 0.18 -0.55 8.25 8.20 2riiA1 ILE 142 HA -0.14 0.20 0.95 -0.75 4.18 4.45 2riiA1 ILE 142 HB 0.08 -0.02 0.12 -0.04 1.89 2.03 2riiA1 ILE 142 HG12 0.63 0.07 -0.09 -0.04 1.49 2.05 2riiA1 ILE 142 HG13 0.28 -0.17 -0.42 -0.04 1.21 0.86 2riiA1 ILE 142 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 2riiA1 ILE 142 HD13 0.19 0.03 -0.14 -0.04 0.88 0.93 2riiA1 THR 143 H -0.35 0.67 0.35 -0.55 8.28 8.40 2riiA1 THR 143 HA -0.06 0.22 0.82 -0.75 4.39 4.61 2riiA1 THR 143 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2riiA1 THR 143 HG23 0.01 0.03 -0.20 -0.04 1.22 1.01 2riiA1 VAL 144 H -0.06 0.24 0.10 -0.55 8.24 7.97 2riiA1 VAL 144 HA -0.04 0.22 0.97 -0.75 4.13 4.53 2riiA1 VAL 144 HB -0.06 -0.01 -0.00 -0.04 2.12 2.01 2riiA1 VAL 144 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 2riiA1 VAL 144 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.63 2riiA1 ASN 145 H 0.01 0.43 -0.03 -0.55 8.53 8.40 2riiA1 ASN 145 HA -0.05 0.07 0.89 -0.75 4.76 4.92 2riiA1 ASN 145 HB2 0.04 0.12 0.15 -0.04 2.88 3.15 2riiA1 ASN 145 HB3 0.03 0.22 0.01 -0.04 2.79 3.01 2riiA1 ASN 145 HD21 0.02 -0.07 -0.19 -0.04 7.03 6.75 2riiA1 ASN 145 HD22 0.04 0.21 -0.38 -0.04 7.74 7.57 2riiA1 ASP 146 H -0.08 0.11 0.13 -0.55 8.40 8.01 2riiA1 ASP 146 HA -0.15 0.04 0.53 -0.75 4.63 4.29 2riiA1 ASP 146 HB2 -0.09 0.04 0.15 -0.04 2.71 2.76 2riiA1 ASP 146 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 2riiA1 LEU 147 H 0.22 0.06 0.16 -0.55 8.37 8.26 2riiA1 LEU 147 HA 0.16 0.06 0.19 -0.75 4.35 3.99 2riiA1 LEU 147 HB2 0.10 0.01 0.11 -0.04 1.64 1.82 2riiA1 LEU 147 HB3 0.10 0.00 0.05 -0.04 1.64 1.75 2riiA1 LEU 147 HG 0.34 -0.08 0.17 -0.04 1.64 2.04 2riiA1 LEU 147 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 2riiA1 LEU 147 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 2riiA1 PRO 148 HA 0.06 0.02 0.34 -0.51 4.44 4.35 2riiA1 PRO 148 HB2 0.03 0.04 -0.06 -0.04 2.28 2.25 2riiA1 PRO 148 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 2riiA1 PRO 148 HG2 0.03 0.03 -0.05 -0.04 2.03 2.00 2riiA1 PRO 148 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 2riiA1 PRO 148 HD2 0.07 -0.08 -0.29 -0.04 3.68 3.33 2riiA1 PRO 148 HD3 0.07 0.08 0.07 -0.04 3.65 3.82 2riiA1 VAL 149 H 0.04 0.27 -0.19 -0.55 8.24 7.81 2riiA1 VAL 149 HA 0.04 0.14 0.91 -0.75 4.13 4.46 2riiA1 VAL 149 HB 0.02 0.02 0.04 -0.04 2.12 2.16 2riiA1 VAL 149 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2riiA1 VAL 149 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 2riiA1 GLY 150 H 0.04 0.04 0.15 -0.55 8.43 8.11 2riiA1 GLY 150 HA2 0.07 0.17 0.49 -0.51 4.01 4.24 2riiA1 GLY 150 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 2riiA1 ARG 151 H 0.09 0.14 0.14 -0.55 8.46 8.28 2riiA1 ARG 151 HA 0.05 0.18 0.71 -0.75 4.34 4.53 2riiA1 ARG 151 HB2 0.17 -0.03 -0.03 -0.04 1.90 1.97 2riiA1 ARG 151 HB3 0.17 0.02 -0.16 -0.04 1.80 1.80 2riiA1 ARG 151 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 2riiA1 ARG 151 HG3 0.04 0.05 -0.16 -0.04 1.67 1.56 2riiA1 ARG 151 HD2 0.06 0.11 -0.15 -0.04 3.22 3.20 2riiA1 ARG 151 HD3 0.06 -0.12 -0.06 -0.04 3.22 3.06 2riiA1 SER 152 H 0.04 0.19 0.08 -0.55 8.46 8.22 2riiA1 SER 152 HA -0.05 0.22 0.94 -0.75 4.49 4.85 2riiA1 SER 152 HB2 -0.02 0.14 0.03 -0.04 3.95 4.06 2riiA1 SER 152 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 2riiA1 VAL 153 H -0.24 0.25 0.12 -0.55 8.24 7.83 2riiA1 VAL 153 HA -0.35 0.12 0.48 -0.75 4.13 3.63 2riiA1 VAL 153 HB -0.24 -0.04 0.13 -0.04 2.12 1.93 2riiA1 VAL 153 HG13 -0.11 0.03 -0.10 -0.04 0.97 0.74 2riiA1 VAL 153 HG23 -0.97 0.06 -0.10 -0.04 0.95 -0.10 2riiA1 ASP 154 H -0.10 0.12 -0.06 -0.55 8.40 7.80 2riiA1 ASP 154 HA -0.09 0.10 0.29 -0.75 4.63 4.17 2riiA1 ASP 154 HB2 -0.06 -0.04 0.06 -0.04 2.71 2.63 2riiA1 ASP 154 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.67 2riiA1 GLU 155 H -0.03 0.03 -0.38 -0.55 8.60 7.68 2riiA1 GLU 155 HA -0.02 0.09 0.41 -0.75 4.29 4.01 2riiA1 GLU 155 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.07 2riiA1 GLU 155 HB3 0.01 -0.03 0.06 -0.04 1.99 2.00 2riiA1 GLU 155 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 2riiA1 GLU 155 HG3 0.04 0.04 -0.28 -0.04 2.34 2.10 2riiA1 THR 156 H 0.06 0.42 -0.22 -0.55 8.28 8.00 2riiA1 THR 156 HA 0.15 0.05 0.53 -0.75 4.39 4.38 2riiA1 THR 156 HB 0.37 0.05 0.09 -0.04 4.32 4.78 2riiA1 THR 156 HG23 0.38 -0.01 -0.12 -0.04 1.22 1.43 2riiA1 LEU 157 H -0.01 0.57 -0.03 -0.55 8.37 8.36 2riiA1 LEU 157 HA -0.19 0.05 0.45 -0.75 4.35 3.90 2riiA1 LEU 157 HB2 -0.15 0.07 0.11 -0.04 1.64 1.62 2riiA1 LEU 157 HB3 -0.21 0.01 -0.05 -0.04 1.64 1.35 2riiA1 LEU 157 HG -0.45 0.02 -0.04 -0.04 1.64 1.13 2riiA1 LEU 157 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 2riiA1 LEU 157 HD23 -1.04 0.01 -0.16 -0.04 0.89 -0.35 2riiA1 ARG 158 H -0.05 0.61 -0.11 -0.55 8.46 8.36 2riiA1 ARG 158 HA -0.07 -0.01 0.22 -0.75 4.34 3.73 2riiA1 ARG 158 HB2 -0.06 0.00 0.08 -0.04 1.90 1.89 2riiA1 ARG 158 HB3 -0.04 0.04 0.11 -0.04 1.80 1.87 2riiA1 ARG 158 HG2 -0.09 0.00 -0.09 -0.04 1.67 1.46 2riiA1 ARG 158 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.53 2riiA1 ARG 158 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2riiA1 ARG 158 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 2riiA1 LEU 159 H 0.02 0.33 -0.52 -0.55 8.37 7.65 2riiA1 LEU 159 HA -0.12 0.02 0.48 -0.75 4.35 3.98 2riiA1 LEU 159 HB2 0.16 0.05 0.17 -0.04 1.64 1.98 2riiA1 LEU 159 HB3 0.23 -0.04 -0.01 -0.04 1.64 1.79 2riiA1 LEU 159 HG 0.03 0.21 0.08 -0.04 1.64 1.92 2riiA1 LEU 159 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.91 2riiA1 LEU 159 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2riiA1 VAL 160 H 0.14 0.57 0.06 -0.55 8.24 8.47 2riiA1 VAL 160 HA 0.19 -0.03 0.37 -0.75 4.13 3.90 2riiA1 VAL 160 HB 0.03 0.07 0.18 -0.04 2.12 2.36 2riiA1 VAL 160 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 2riiA1 VAL 160 HG23 0.31 0.03 -0.02 -0.04 0.95 1.23 2riiA1 GLN 161 H -0.04 0.63 -0.12 -0.55 8.47 8.39 2riiA1 GLN 161 HA -0.04 0.04 0.43 -0.75 4.36 4.04 2riiA1 GLN 161 HB2 -0.06 0.09 0.00 -0.04 2.15 2.14 2riiA1 GLN 161 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.86 2riiA1 GLN 161 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 2riiA1 GLN 161 HG3 -0.08 0.05 -0.01 -0.04 2.39 2.30 2riiA1 GLN 161 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 2riiA1 GLN 161 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 2riiA1 ALA 162 H -0.10 0.47 -0.27 -0.55 8.40 7.95 2riiA1 ALA 162 HA -0.06 -0.01 0.48 -0.75 4.34 4.00 2riiA1 ALA 162 HB3 -0.27 0.03 0.17 -0.04 1.41 1.31 2riiA1 PHE 163 H -0.06 0.56 -0.05 -0.55 8.34 8.25 2riiA1 PHE 163 HA 0.10 0.03 0.52 -0.75 4.62 4.52 2riiA1 PHE 163 HB2 0.02 0.14 0.08 -0.04 3.15 3.35 2riiA1 PHE 163 HB3 0.25 -0.06 -0.00 -0.04 3.06 3.21 2riiA1 PHE 163 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.23 2riiA1 PHE 163 HE2 0.09 -0.04 -0.06 -0.04 7.38 7.33 2riiA1 PHE 163 HZ 0.08 0.03 -0.00 -0.04 7.32 7.38 2riiA1 GLN 164 H 0.01 0.44 -0.20 -0.55 8.47 8.17 2riiA1 GLN 164 HA 0.04 0.03 0.63 -0.75 4.36 4.30 2riiA1 GLN 164 HB2 -0.08 0.09 0.20 -0.04 2.15 2.32 2riiA1 GLN 164 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.95 2riiA1 GLN 164 HG2 -0.09 -0.03 0.05 -0.04 2.40 2.29 2riiA1 GLN 164 HG3 -0.66 -0.08 0.01 -0.04 2.39 1.62 2riiA1 GLN 164 HE21 -0.04 0.50 0.10 -0.04 6.97 7.49 2riiA1 GLN 164 HE22 -0.04 -0.11 0.06 -0.04 7.69 7.55 2riiA1 PHE 165 H 0.19 0.52 -0.13 -0.55 8.34 8.37 2riiA1 PHE 165 HA 0.06 0.02 0.39 -0.75 4.62 4.33 2riiA1 PHE 165 HB2 -0.01 0.10 0.18 -0.04 3.15 3.38 2riiA1 PHE 165 HB3 -0.00 0.12 0.18 -0.04 3.06 3.32 2riiA1 PHE 165 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 2riiA1 PHE 165 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.26 2riiA1 PHE 165 HZ 0.07 -0.03 -0.01 -0.04 7.32 7.30 2riiA1 THR 166 H 0.23 0.34 -0.22 -0.55 8.28 8.09 2riiA1 THR 166 HA 0.14 0.03 0.44 -0.75 4.39 4.24 2riiA1 THR 166 HB 0.10 -0.05 0.08 -0.04 4.32 4.40 2riiA1 THR 166 HG23 0.16 0.05 0.09 -0.04 1.22 1.47 2riiA1 ASP 167 H 0.17 0.35 -0.19 -0.55 8.40 8.18 2riiA1 ASP 167 HA 0.12 -0.01 0.52 -0.75 4.63 4.51 2riiA1 ASP 167 HB2 0.15 0.05 0.32 -0.04 2.71 3.19 2riiA1 ASP 167 HB3 0.14 -0.05 -0.03 -0.04 2.70 2.72 2riiA1 LYS 168 H 0.04 0.41 -0.42 -0.55 8.42 7.89 2riiA1 LYS 168 HA -0.03 0.01 0.31 -0.75 4.32 3.85 2riiA1 LYS 168 HB2 -0.15 0.14 0.12 -0.04 1.87 1.94 2riiA1 LYS 168 HB3 -0.20 -0.12 0.07 -0.04 1.79 1.49 2riiA1 LYS 168 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.33 2riiA1 LYS 168 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 2riiA1 LYS 168 HD2 -0.05 0.01 -0.09 -0.04 1.69 1.52 2riiA1 LYS 168 HD3 -0.07 -0.07 -0.01 -0.04 1.68 1.49 2riiA1 LYS 168 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2riiA1 LYS 168 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2riiA1 HIS 169 H 0.14 0.24 -0.30 -0.55 8.41 7.94 2riiA1 HIS 169 HA -0.07 0.02 0.81 -0.75 4.63 4.64 2riiA1 HIS 169 HB2 -0.04 0.13 0.11 -0.04 3.26 3.42 2riiA1 HIS 169 HB3 -0.03 -0.14 0.14 -0.04 3.20 3.12 2riiA1 HIS 169 HD2 -0.06 -0.06 0.04 -0.04 6.97 6.84 2riiA1 HIS 169 HE1 -1.23 -0.03 -0.02 -0.04 7.75 6.42 2riiA1 GLY 170 H 0.07 0.01 0.16 -0.55 8.43 8.12 2riiA1 GLY 170 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 2riiA1 GLY 170 HA3 0.05 0.30 0.82 -0.51 4.01 4.67 2riiA1 GLU 171 H -0.01 0.19 -0.31 -0.55 8.60 7.92 2riiA1 GLU 171 HA 0.00 0.18 0.50 -0.75 4.29 4.22 2riiA1 GLU 171 HB2 -0.04 0.11 0.05 -0.04 2.09 2.17 2riiA1 GLU 171 HB3 -0.02 -0.05 0.17 -0.04 1.99 2.04 2riiA1 GLU 171 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.33 2riiA1 GLU 171 HG3 0.00 0.09 -0.01 -0.04 2.34 2.38 2riiA1 VAL 172 H 0.02 -0.12 -0.04 -0.55 8.24 7.55 2riiA1 VAL 172 HA -0.00 0.17 0.53 -0.75 4.13 4.07 2riiA1 VAL 172 HB 0.03 0.04 0.10 -0.04 2.12 2.25 2riiA1 VAL 172 HG13 0.02 -0.02 0.08 -0.04 0.97 1.01 2riiA1 VAL 172 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.92 2riiA1 SER 173 H 0.02 0.24 0.17 -0.55 8.46 8.34 2riiA1 SER 173 HA 0.02 0.13 0.70 -0.75 4.49 4.59 2riiA1 SER 173 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 2riiA1 SER 173 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 2riiA1 PRO 174 HA 0.05 -0.02 0.39 -0.51 4.44 4.35 2riiA1 PRO 174 HB2 0.04 0.03 0.09 -0.04 2.28 2.39 2riiA1 PRO 174 HB3 0.04 0.00 0.12 -0.04 2.02 2.15 2riiA1 PRO 174 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2riiA1 PRO 174 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2riiA1 PRO 174 HD2 0.02 0.13 0.20 -0.04 3.68 3.99 2riiA1 PRO 174 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 2riiA1 ALA 175 H 0.09 0.11 0.21 -0.55 8.40 8.26 2riiA1 ALA 175 HA 0.06 0.21 0.37 -0.75 4.34 4.23 2riiA1 ALA 175 HB3 0.12 0.00 0.13 -0.04 1.41 1.62 2riiA1 GLY 176 H 0.09 0.01 -0.45 -0.55 8.43 7.53 2riiA1 GLY 176 HA2 0.06 -0.01 0.23 -0.51 4.01 3.79 2riiA1 GLY 176 HA3 0.08 0.09 0.47 -0.51 4.01 4.14 2riiA1 TRP 177 H 0.24 -0.00 -0.23 -0.55 7.97 7.42 2riiA1 TRP 177 HA 0.00 0.18 0.78 -0.75 4.62 4.83 2riiA1 TRP 177 HB2 0.01 0.13 -0.17 -0.04 3.23 3.16 2riiA1 TRP 177 HB3 0.01 -0.07 -0.06 -0.04 3.23 3.07 2riiA1 TRP 177 HD1 0.00 0.05 0.01 -0.04 7.22 7.25 2riiA1 TRP 177 HE1 0.00 -0.00 -0.04 -0.04 10.20 10.12 2riiA1 TRP 177 HE3 0.01 -0.03 -0.23 -0.04 7.59 7.30 2riiA1 TRP 177 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 2riiA1 TRP 177 HZ3 0.01 -0.01 -0.08 -0.04 7.13 7.01 2riiA1 TRP 177 HH2 0.00 -0.02 -0.06 -0.04 7.19 7.07 2riiA1 LYS 178 H -1.19 0.26 0.09 -0.55 8.42 7.02 2riiA1 LYS 178 HA -0.43 0.16 0.72 -0.75 4.32 4.01 2riiA1 LYS 178 HB2 -0.23 -0.06 -0.28 -0.04 1.87 1.26 2riiA1 LYS 178 HB3 -0.32 -0.01 -0.10 -0.04 1.79 1.32 2riiA1 LYS 178 HG2 -0.14 -0.03 -0.05 -0.04 1.46 1.20 2riiA1 LYS 178 HG3 -0.17 0.09 0.10 -0.04 1.46 1.43 2riiA1 LYS 178 HD2 -0.06 0.10 0.04 -0.04 1.69 1.73 2riiA1 LYS 178 HD3 -0.08 -0.06 -0.13 -0.04 1.68 1.37 2riiA1 LYS 178 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2riiA1 LYS 178 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2riiA1 PRO 179 HA -0.46 0.05 0.75 -0.51 4.44 4.28 2riiA1 PRO 179 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.19 2riiA1 PRO 179 HB3 -0.10 0.01 0.07 -0.04 2.02 1.96 2riiA1 PRO 179 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 2riiA1 PRO 179 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 2riiA1 PRO 179 HD2 -0.23 0.12 0.24 -0.04 3.68 3.76 2riiA1 PRO 179 HD3 -0.42 0.12 0.06 -0.04 3.65 3.36 2riiA1 GLY 180 H -0.11 0.19 0.02 -0.55 8.43 7.98 2riiA1 GLY 180 HA2 -0.12 0.14 0.28 -0.51 4.01 3.80 2riiA1 GLY 180 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.69 2riiA1 SER 181 H -0.03 0.13 0.14 -0.55 8.46 8.16 2riiA1 SER 181 HA -0.02 -0.67 0.46 -0.75 4.49 3.51 2riiA1 SER 181 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 2riiA1 SER 181 HB3 -0.00 0.03 0.21 -0.04 3.93 4.12 2riiA1 ASP 182 H -0.02 0.23 0.07 -0.55 8.40 8.13 2riiA1 ASP 182 HA 0.00 0.00 0.35 -0.75 4.63 4.23 2riiA1 ASP 182 HB2 0.02 0.07 0.19 -0.04 2.71 2.94 2riiA1 ASP 182 HB3 0.02 0.08 0.20 -0.04 2.70 2.96 2riiA1 THR 183 H -0.00 -0.18 0.16 -0.55 8.28 7.70 2riiA1 THR 183 HA 0.13 0.24 0.68 -0.75 4.39 4.68 2riiA1 THR 183 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 2riiA1 THR 183 HG23 0.37 0.02 0.00 -0.04 1.22 1.58 2riiA1 ILE 184 H 0.02 -0.16 0.01 -0.55 8.25 7.56 2riiA1 ILE 184 HA 0.04 0.06 0.30 -0.75 4.18 3.82 2riiA1 ILE 184 HB 0.02 -0.01 -0.04 -0.04 1.89 1.82 2riiA1 ILE 184 HG12 0.00 -0.29 -0.05 -0.04 1.49 1.11 2riiA1 ILE 184 HG13 0.00 0.04 -0.05 -0.04 1.21 1.16 2riiA1 ILE 184 HG23 0.02 0.04 -0.05 -0.04 0.93 0.90 2riiA1 ILE 184 HD13 0.01 0.07 -0.11 -0.04 0.88 0.81 2riiA1 LYS 185 H 0.03 0.12 0.16 -0.55 8.42 8.18 2riiA1 LYS 185 HA 0.03 0.27 0.94 -0.75 4.32 4.80 2riiA1 LYS 185 HB2 0.04 0.02 0.09 -0.04 1.87 1.97 2riiA1 LYS 185 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 2riiA1 LYS 185 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 2riiA1 LYS 185 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 2riiA1 LYS 185 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2riiA1 LYS 185 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2riiA1 LYS 185 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.84 2riiA1 LYS 185 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2riiA1 PRO 186 HA 0.01 0.10 0.31 -0.51 4.44 4.35 2riiA1 PRO 186 HB2 0.01 0.02 0.05 -0.04 2.28 2.33 2riiA1 PRO 186 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2riiA1 PRO 186 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2riiA1 PRO 186 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2riiA1 PRO 186 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 2riiA1 PRO 186 HD3 0.02 0.26 0.15 -0.04 3.65 4.04