============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 9 0.840 0.890 16.302 6.940 -99.200 -91.000 TYR 13 0.840 2.005 7.186 7.033 -99.200 -91.000 TYR 14 0.840 2.440 16.158 12.275 -99.200 -91.000 TYR 15 0.840 8.556 15.934 8.861 -99.200 -91.000 TYR 17 0.840 14.842 15.666 15.184 -99.200 -91.000 TRP 18 1.040 11.276 19.802 21.335 -99.200 -91.000 TRP6 18 1.020 12.329 18.783 23.182 -99.200 -91.000 HIS 22 0.900 23.762 17.207 24.280 -99.200 -91.000 TYR 27 0.840 12.844 12.121 12.161 -99.200 -91.000 PHE 35 1.000 10.275 7.226 13.192 -99.200 -91.000 TRP 39 1.040 19.618 7.932 21.100 -99.200 -91.000 TRP6 39 1.020 18.109 6.403 20.083 -99.200 -91.000 PHE 45 1.000 16.277 11.348 20.632 -99.200 -91.000 TRP 51 1.040 -2.330 8.765 11.036 -99.200 -91.000 TRP6 51 1.020 -1.134 7.126 12.217 -99.200 -91.000 PHE 62 1.000 4.460 -0.745 17.539 -99.200 -91.000 TYR 66 0.840 13.488 1.482 21.703 -99.200 -91.000 TYR 73 0.840 10.519 7.120 28.363 -99.200 -91.000 TYR 77 0.840 5.017 12.634 22.600 -99.200 -91.000 TRP 79 1.040 1.823 17.023 22.830 -99.200 -91.000 TRP6 79 1.020 2.327 18.101 24.836 -99.200 -91.000 TYR 87 0.840 -2.039 10.652 23.528 -99.200 -91.000 TYR 88 0.840 5.389 10.069 27.056 -99.200 -91.000 PHE 93 1.000 10.445 0.548 30.277 -99.200 -91.000 TYR 96 0.840 13.816 7.304 34.294 -99.200 -91.000 TYR 115 0.840 -0.136 -1.600 26.956 -99.200 -91.000 TYR 118 0.840 2.482 3.591 36.267 -99.200 -91.000 PHE 134 1.000 2.760 19.262 29.779 -99.200 -91.000 TYR 135 0.840 -2.830 16.768 36.380 -99.200 -91.000 TYR 137 0.840 -4.385 12.014 31.275 -99.200 -91.000 TRP 138 1.040 3.699 8.813 31.827 -99.200 -91.000 TRP6 138 1.020 5.708 8.698 30.668 -99.200 -91.000 HIS 144 0.900 9.283 -3.472 28.677 -99.200 -91.000 HIS 155 0.900 -3.389 1.455 25.785 -99.200 -91.000 PHE 156 1.000 -6.455 7.700 23.011 -99.200 -91.000 TRP 159 1.040 -4.767 6.178 29.683 -99.200 -91.000 TRP6 159 1.020 -3.710 7.045 27.792 -99.200 -91.000 HIS 162 0.900 -8.365 3.649 36.661 -99.200 -91.000 TYR 171 0.840 2.859 15.962 18.118 -99.200 -91.000 TYR 179 0.840 16.885 13.470 30.320 -99.200 -91.000 PHE 180 1.000 20.720 15.435 28.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xndA1 GLN 1 HA -0.06 0.03 0.20 -0.75 4.36 3.77 1xndA1 GLN 1 HB2 -0.02 0.02 0.11 -0.04 2.15 2.21 1xndA1 GLN 1 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 1xndA1 GLN 1 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.30 1xndA1 GLN 1 HG3 -0.04 0.31 0.09 -0.04 2.39 2.70 1xndA1 GLN 1 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1xndA1 GLN 1 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1xndA1 THR 2 H -0.02 0.14 0.20 -0.55 8.28 8.05 1xndA1 THR 2 HA 0.00 -0.09 0.34 -0.75 4.39 3.89 1xndA1 THR 2 HB -0.01 0.19 0.49 -0.04 4.32 4.94 1xndA1 THR 2 HG23 -0.00 -0.04 0.05 -0.04 1.22 1.19 1xndA1 ILE 3 H 0.08 0.44 0.35 -0.55 8.25 8.57 1xndA1 ILE 3 HA 0.03 0.04 0.44 -0.75 4.18 3.94 1xndA1 ILE 3 HB 0.05 -0.00 0.04 -0.04 1.89 1.94 1xndA1 ILE 3 HG12 -0.08 -0.06 -0.01 -0.04 1.49 1.29 1xndA1 ILE 3 HG13 0.02 -0.08 0.13 -0.04 1.21 1.23 1xndA1 ILE 3 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.76 1xndA1 ILE 3 HD13 -0.02 0.14 0.04 -0.04 0.88 0.99 1xndA1 GLY 4 H 0.04 0.12 0.04 -0.55 8.43 8.09 1xndA1 GLY 4 HA2 0.11 0.14 0.83 -0.51 4.01 4.59 1xndA1 GLY 4 HA3 -0.00 0.02 0.33 -0.51 4.01 3.86 1xndA1 PRO 5 HA -0.60 0.08 0.18 -0.51 4.44 3.59 1xndA1 PRO 5 HB2 -0.27 0.01 0.13 -0.04 2.28 2.11 1xndA1 PRO 5 HB3 -0.56 -0.04 0.15 -0.04 2.02 1.53 1xndA1 PRO 5 HG2 -0.37 0.03 0.07 -0.04 2.03 1.72 1xndA1 PRO 5 HG3 -0.72 0.01 -0.02 -0.04 2.03 1.26 1xndA1 PRO 5 HD2 -0.16 0.11 0.17 -0.04 3.68 3.76 1xndA1 PRO 5 HD3 -0.15 0.09 0.22 -0.04 3.65 3.78 1xndA1 GLY 6 H -0.12 0.47 0.42 -0.55 8.43 8.65 1xndA1 GLY 6 HA2 -0.06 0.01 0.44 -0.51 4.01 3.90 1xndA1 GLY 6 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 1xndA1 THR 7 H -0.12 0.31 0.26 -0.55 8.28 8.18 1xndA1 THR 7 HA -0.66 0.29 0.89 -0.75 4.39 4.16 1xndA1 THR 7 HB -0.11 -0.06 0.02 -0.04 4.32 4.13 1xndA1 THR 7 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.07 1xndA1 GLY 8 H -1.41 0.58 0.38 -0.55 8.43 7.43 1xndA1 GLY 8 HA2 -0.23 0.01 0.25 -0.51 4.01 3.52 1xndA1 GLY 8 HA3 -0.44 0.14 0.70 -0.51 4.01 3.89 1xndA1 TYR 9 H 0.14 0.23 0.24 -0.55 8.29 8.35 1xndA1 TYR 9 HA 0.03 0.39 1.14 -0.75 4.56 5.37 1xndA1 TYR 9 HB2 0.04 -0.00 0.11 -0.04 3.06 3.17 1xndA1 TYR 9 HB3 0.06 -0.14 0.02 -0.04 2.98 2.88 1xndA1 TYR 9 HD2 0.03 -0.09 -0.24 -0.04 7.15 6.81 1xndA1 TYR 9 HE2 0.08 0.04 -0.07 -0.04 6.85 6.86 1xndA1 SER 10 H 0.23 0.54 0.24 -0.55 8.46 8.92 1xndA1 SER 10 HA 0.17 0.01 0.04 -0.75 4.49 3.96 1xndA1 SER 10 HB2 0.13 0.01 -0.05 -0.04 3.95 4.00 1xndA1 SER 10 HB3 0.08 0.05 0.24 -0.04 3.93 4.26 1xndA1 ASN 11 H 0.22 -0.08 0.16 -0.55 8.53 8.28 1xndA1 ASN 11 HA 0.12 0.02 0.26 -0.75 4.76 4.40 1xndA1 ASN 11 HB2 0.12 0.39 0.62 -0.04 2.88 3.97 1xndA1 ASN 11 HB3 0.18 -0.07 0.50 -0.04 2.79 3.36 1xndA1 ASN 11 HD21 0.06 0.00 0.03 -0.04 7.03 7.08 1xndA1 ASN 11 HD22 0.07 0.04 0.07 -0.04 7.74 7.88 1xndA1 GLY 12 H 0.14 0.09 0.20 -0.55 8.43 8.31 1xndA1 GLY 12 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1xndA1 GLY 12 HA3 -0.10 0.18 0.52 -0.51 4.01 4.11 1xndA1 TYR 13 H 0.25 -0.08 -0.27 -0.55 8.29 7.64 1xndA1 TYR 13 HA -0.13 0.35 1.20 -0.75 4.56 5.23 1xndA1 TYR 13 HB2 -0.03 0.07 -0.04 -0.04 3.06 3.02 1xndA1 TYR 13 HB3 -0.18 0.02 0.12 -0.04 2.98 2.90 1xndA1 TYR 13 HD2 -0.34 0.01 -0.15 -0.04 7.15 6.64 1xndA1 TYR 13 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.73 1xndA1 TYR 14 H -0.08 0.55 0.28 -0.55 8.29 8.49 1xndA1 TYR 14 HA -0.90 0.32 0.79 -0.75 4.56 4.01 1xndA1 TYR 14 HB2 -0.46 -0.03 0.02 -0.04 3.06 2.56 1xndA1 TYR 14 HB3 -0.25 -0.07 -0.39 -0.04 2.98 2.23 1xndA1 TYR 14 HD2 -0.58 -0.05 -0.26 -0.04 7.15 6.21 1xndA1 TYR 14 HE2 -0.44 -0.05 -0.13 -0.04 6.85 6.19 1xndA1 TYR 15 H -1.22 0.75 0.39 -0.55 8.29 7.66 1xndA1 TYR 15 HA -0.35 0.27 0.92 -0.75 4.56 4.64 1xndA1 TYR 15 HB2 -0.18 0.06 -0.01 -0.04 3.06 2.88 1xndA1 TYR 15 HB3 -0.16 0.00 -0.21 -0.04 2.98 2.58 1xndA1 TYR 15 HD2 -0.22 -0.01 -0.47 -0.04 7.15 6.41 1xndA1 TYR 15 HE2 -0.09 0.07 -0.38 -0.04 6.85 6.41 1xndA1 SER 16 H -0.25 0.58 0.22 -0.55 8.46 8.46 1xndA1 SER 16 HA -0.39 0.28 0.85 -0.75 4.49 4.48 1xndA1 SER 16 HB2 -0.60 -0.02 -0.15 -0.04 3.95 3.14 1xndA1 SER 16 HB3 -0.37 -0.04 -0.06 -0.04 3.93 3.42 1xndA1 TYR 17 H -0.07 0.76 0.32 -0.55 8.29 8.75 1xndA1 TYR 17 HA -0.21 0.23 1.01 -0.75 4.56 4.84 1xndA1 TYR 17 HB2 -1.11 0.00 -0.08 -0.04 3.06 1.83 1xndA1 TYR 17 HB3 -0.38 0.02 0.07 -0.04 2.98 2.64 1xndA1 TYR 17 HD2 -0.16 0.15 -0.27 -0.04 7.15 6.83 1xndA1 TYR 17 HE2 -0.06 0.08 -0.17 -0.04 6.85 6.65 1xndA1 TRP 18 H 0.27 0.77 0.32 -0.55 7.97 8.78 1xndA1 TRP 18 HA -0.22 0.14 0.86 -0.75 4.62 4.65 1xndA1 TRP 18 HB2 -0.01 0.01 -0.11 -0.04 3.23 3.08 1xndA1 TRP 18 HB3 0.03 -0.01 0.03 -0.04 3.23 3.24 1xndA1 TRP 18 HD1 -0.04 0.01 -0.04 -0.04 7.22 7.11 1xndA1 TRP 18 HE1 -0.00 0.01 -0.09 -0.04 10.20 10.08 1xndA1 TRP 18 HE3 0.02 -0.10 -0.32 -0.04 7.59 7.15 1xndA1 TRP 18 HZ2 0.05 0.03 -0.13 -0.04 7.44 7.34 1xndA1 TRP 18 HZ3 0.04 -0.06 -0.38 -0.04 7.13 6.69 1xndA1 TRP 18 HH2 0.09 -0.01 -0.10 -0.04 7.19 7.12 1xndA1 ASN 19 H -1.10 0.34 0.25 -0.55 8.53 7.47 1xndA1 ASN 19 HA -1.12 0.20 0.56 -0.75 4.76 3.64 1xndA1 ASN 19 HB2 -0.26 0.03 0.21 -0.04 2.88 2.82 1xndA1 ASN 19 HB3 -0.26 0.05 -0.14 -0.04 2.79 2.40 1xndA1 ASN 19 HD21 -0.17 0.06 -0.05 -0.04 7.03 6.83 1xndA1 ASN 19 HD22 -0.04 -0.01 -0.10 -0.04 7.74 7.55 1xndA1 ASP 20 H -0.62 0.51 0.32 -0.55 8.40 8.07 1xndA1 ASP 20 HA -0.30 0.15 0.53 -0.75 4.63 4.26 1xndA1 ASP 20 HB2 0.07 0.05 0.21 -0.04 2.71 3.01 1xndA1 ASP 20 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 1xndA1 GLY 21 H -0.32 0.07 -0.39 -0.55 8.43 7.25 1xndA1 GLY 21 HA2 -0.16 0.04 0.28 -0.51 4.01 3.67 1xndA1 GLY 21 HA3 -0.10 0.18 0.73 -0.51 4.01 4.32 1xndA1 HIS 22 H -0.03 -0.06 -0.20 -0.55 8.41 7.57 1xndA1 HIS 22 HA -0.07 0.07 0.47 -0.75 4.63 4.34 1xndA1 HIS 22 HB2 -0.17 -0.06 0.13 -0.04 3.26 3.12 1xndA1 HIS 22 HB3 -0.23 -0.18 0.03 -0.04 3.20 2.77 1xndA1 HIS 22 HD2 0.06 -0.05 0.03 -0.04 6.97 6.96 1xndA1 HIS 22 HE1 0.01 0.08 -0.01 -0.04 7.75 7.78 1xndA1 ALA 23 H -0.34 0.08 0.18 -0.55 8.40 7.77 1xndA1 ALA 23 HA -0.03 0.10 0.53 -0.75 4.34 4.18 1xndA1 ALA 23 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 1xndA1 GLY 24 H 0.01 0.14 0.13 -0.55 8.43 8.16 1xndA1 GLY 24 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 1xndA1 GLY 24 HA3 0.08 0.36 0.68 -0.51 4.01 4.61 1xndA1 VAL 25 H -0.02 0.14 -0.05 -0.55 8.24 7.76 1xndA1 VAL 25 HA -0.06 0.28 0.99 -0.75 4.13 4.59 1xndA1 VAL 25 HB -0.06 0.01 -0.07 -0.04 2.12 1.96 1xndA1 VAL 25 HG13 -0.58 -0.00 -0.24 -0.04 0.97 0.11 1xndA1 VAL 25 HG23 -0.29 0.00 -0.24 -0.04 0.95 0.38 1xndA1 THR 26 H -0.03 0.70 0.31 -0.55 8.28 8.71 1xndA1 THR 26 HA -0.02 0.14 0.61 -0.75 4.39 4.37 1xndA1 THR 26 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1xndA1 THR 26 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.01 1xndA1 TYR 27 H -0.05 0.30 0.11 -0.55 8.29 8.09 1xndA1 TYR 27 HA -0.21 0.25 1.00 -0.75 4.56 4.85 1xndA1 TYR 27 HB2 -1.14 -0.05 -0.01 -0.04 3.06 1.81 1xndA1 TYR 27 HB3 -0.71 0.08 0.10 -0.04 2.98 2.41 1xndA1 TYR 27 HD2 -0.31 -0.07 -0.22 -0.04 7.15 6.51 1xndA1 TYR 27 HE2 -0.44 -0.03 -0.24 -0.04 6.85 6.10 1xndA1 THR 28 H -0.39 0.67 0.19 -0.55 8.28 8.21 1xndA1 THR 28 HA -0.11 -0.10 1.14 -0.75 4.39 4.56 1xndA1 THR 28 HB -0.14 -0.08 0.02 -0.04 4.32 4.08 1xndA1 THR 28 HG23 -0.07 0.03 -0.29 -0.04 1.22 0.86 1xndA1 ASN 29 H -0.10 0.35 0.13 -0.55 8.53 8.36 1xndA1 ASN 29 HA -0.12 0.10 0.88 -0.75 4.76 4.86 1xndA1 ASN 29 HB2 -0.16 -0.05 0.04 -0.04 2.88 2.66 1xndA1 ASN 29 HB3 -0.14 0.07 0.12 -0.04 2.79 2.81 1xndA1 ASN 29 HD21 -0.02 -0.05 -0.26 -0.04 7.03 6.66 1xndA1 ASN 29 HD22 -0.05 -0.07 -0.12 -0.04 7.74 7.46 1xndA1 GLY 30 H -0.04 0.69 0.20 -0.55 8.43 8.73 1xndA1 GLY 30 HA2 -0.04 0.12 0.73 -0.51 4.01 4.31 1xndA1 GLY 30 HA3 -0.05 -0.07 0.19 -0.51 4.01 3.57 1xndA1 GLY 31 H -0.01 0.02 0.11 -0.55 8.43 8.00 1xndA1 GLY 31 HA2 0.02 0.14 0.47 -0.51 4.01 4.13 1xndA1 GLY 31 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 1xndA1 GLY 32 H 0.07 0.19 0.29 -0.55 8.43 8.43 1xndA1 GLY 32 HA2 0.17 0.11 0.47 -0.51 4.01 4.25 1xndA1 GLY 32 HA3 0.06 -0.08 0.37 -0.51 4.01 3.85 1xndA1 GLY 33 H -0.16 0.08 0.24 -0.55 8.43 8.05 1xndA1 GLY 33 HA2 -0.86 0.08 0.45 -0.51 4.01 3.17 1xndA1 GLY 33 HA3 -0.54 0.23 0.52 -0.51 4.01 3.71 1xndA1 SER 34 H -0.07 0.53 -0.36 -0.55 8.46 8.02 1xndA1 SER 34 HA -0.09 0.32 1.03 -0.75 4.49 5.00 1xndA1 SER 34 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.78 1xndA1 SER 34 HB3 -0.09 -0.02 -0.05 -0.04 3.93 3.73 1xndA1 PHE 35 H -0.34 0.69 0.48 -0.55 8.34 8.62 1xndA1 PHE 35 HA -0.24 0.13 0.66 -0.75 4.62 4.42 1xndA1 PHE 35 HB2 -0.65 0.10 0.08 -0.04 3.15 2.64 1xndA1 PHE 35 HB3 -0.17 0.05 -0.07 -0.04 3.06 2.83 1xndA1 PHE 35 HD2 -0.16 0.08 -0.29 -0.04 7.28 6.87 1xndA1 PHE 35 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.32 1xndA1 PHE 35 HZ 0.05 0.02 -0.03 -0.04 7.32 7.33 1xndA1 THR 36 H -0.19 0.61 0.36 -0.55 8.28 8.52 1xndA1 THR 36 HA -0.13 0.28 1.01 -0.75 4.39 4.79 1xndA1 THR 36 HB -0.10 -0.07 0.06 -0.04 4.32 4.17 1xndA1 THR 36 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.13 1xndA1 VAL 37 H 0.10 0.66 0.38 -0.55 8.24 8.83 1xndA1 VAL 37 HA -0.01 0.28 0.90 -0.75 4.13 4.54 1xndA1 VAL 37 HB 0.33 -0.07 -0.05 -0.04 2.12 2.29 1xndA1 VAL 37 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.64 1xndA1 VAL 37 HG23 0.29 0.01 -0.18 -0.04 0.95 1.03 1xndA1 ASN 38 H 0.09 0.63 0.34 -0.55 8.53 9.05 1xndA1 ASN 38 HA 0.13 0.19 0.94 -0.75 4.76 5.26 1xndA1 ASN 38 HB2 0.01 -0.02 0.12 -0.04 2.88 2.96 1xndA1 ASN 38 HB3 -0.02 0.04 0.07 -0.04 2.79 2.84 1xndA1 ASN 38 HD21 -0.04 -0.05 0.04 -0.04 7.03 6.94 1xndA1 ASN 38 HD22 -0.08 0.09 0.14 -0.04 7.74 7.84 1xndA1 TRP 39 H -0.18 0.59 0.26 -0.55 7.97 8.10 1xndA1 TRP 39 HA -0.12 0.50 0.93 -0.75 4.62 5.17 1xndA1 TRP 39 HB2 -0.15 0.02 -0.20 -0.04 3.23 2.86 1xndA1 TRP 39 HB3 -0.38 -0.01 -0.35 -0.04 3.23 2.44 1xndA1 TRP 39 HD1 0.11 0.18 -0.59 -0.04 7.22 6.88 1xndA1 TRP 39 HE1 0.18 0.03 -0.58 -0.04 10.20 9.80 1xndA1 TRP 39 HE3 0.00 -0.09 -0.70 -0.04 7.59 6.76 1xndA1 TRP 39 HZ2 0.20 0.01 -0.28 -0.04 7.44 7.34 1xndA1 TRP 39 HZ3 0.18 0.10 -0.40 -0.04 7.13 6.97 1xndA1 TRP 39 HH2 0.31 0.04 -0.30 -0.04 7.19 7.21 1xndA1 SER 40 H 0.09 0.71 0.23 -0.55 8.46 8.93 1xndA1 SER 40 HA -0.06 0.02 0.85 -0.75 4.49 4.55 1xndA1 SER 40 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1xndA1 SER 40 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 1xndA1 ASN 41 H 0.06 0.12 0.00 -0.55 8.53 8.17 1xndA1 ASN 41 HA 0.08 0.00 0.27 -0.75 4.76 4.36 1xndA1 ASN 41 HB2 0.08 0.10 -0.03 -0.04 2.88 2.98 1xndA1 ASN 41 HB3 0.10 0.02 0.14 -0.04 2.79 3.01 1xndA1 ASN 41 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 1xndA1 ASN 41 HD22 0.06 0.05 0.00 -0.04 7.74 7.82 1xndA1 SER 42 H 0.14 0.34 0.04 -0.55 8.46 8.43 1xndA1 SER 42 HA 0.00 0.32 0.37 -0.75 4.49 4.43 1xndA1 SER 42 HB2 0.06 -0.07 -0.12 -0.04 3.95 3.78 1xndA1 SER 42 HB3 0.32 -0.01 -0.20 -0.04 3.93 4.00 1xndA1 GLY 43 H -0.28 0.12 -0.10 -0.55 8.43 7.62 1xndA1 GLY 43 HA2 -2.54 0.24 0.71 -0.51 4.01 1.90 1xndA1 GLY 43 HA3 -0.84 -0.04 0.42 -0.51 4.01 3.05 1xndA1 ASN 44 H -0.34 0.14 0.19 -0.55 8.53 7.97 1xndA1 ASN 44 HA -0.07 0.47 1.02 -0.75 4.76 5.42 1xndA1 ASN 44 HB2 0.31 -0.01 0.09 -0.04 2.88 3.23 1xndA1 ASN 44 HB3 0.32 -0.07 0.18 -0.04 2.79 3.18 1xndA1 ASN 44 HD21 0.18 -0.06 -0.08 -0.04 7.03 7.03 1xndA1 ASN 44 HD22 0.07 0.52 0.30 -0.04 7.74 8.59 1xndA1 PHE 45 H -0.33 0.56 0.32 -0.55 8.34 8.34 1xndA1 PHE 45 HA -0.09 0.18 0.70 -0.75 4.62 4.65 1xndA1 PHE 45 HB2 0.09 0.12 0.06 -0.04 3.15 3.37 1xndA1 PHE 45 HB3 -0.12 -0.08 -0.11 -0.04 3.06 2.71 1xndA1 PHE 45 HD2 -0.14 0.02 -0.33 -0.04 7.28 6.80 1xndA1 PHE 45 HE2 -0.67 0.02 -0.28 -0.04 7.38 6.42 1xndA1 PHE 45 HZ -2.33 0.02 -0.37 -0.04 7.32 4.60 1xndA1 VAL 46 H 0.39 0.69 0.29 -0.55 8.24 9.06 1xndA1 VAL 46 HA -0.10 0.18 0.86 -0.75 4.13 4.31 1xndA1 VAL 46 HB 0.26 -0.07 0.02 -0.04 2.12 2.29 1xndA1 VAL 46 HG13 -0.33 0.01 -0.26 -0.04 0.97 0.35 1xndA1 VAL 46 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.61 1xndA1 ALA 47 H 0.09 0.64 0.25 -0.55 8.40 8.83 1xndA1 ALA 47 HA 0.04 0.31 1.15 -0.75 4.34 5.09 1xndA1 ALA 47 HB3 0.25 -0.00 -0.05 -0.04 1.41 1.57 1xndA1 GLY 48 H -0.22 0.47 0.31 -0.55 8.43 8.44 1xndA1 GLY 48 HA2 -1.37 0.06 0.61 -0.51 4.01 2.79 1xndA1 GLY 48 HA3 -0.20 0.12 0.31 -0.51 4.01 3.74 1xndA1 LYS 49 H -0.10 0.33 0.32 -0.55 8.42 8.42 1xndA1 LYS 49 HA -0.09 0.28 1.15 -0.75 4.32 4.91 1xndA1 LYS 49 HB2 0.13 -0.00 0.05 -0.04 1.87 2.01 1xndA1 LYS 49 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.76 1xndA1 LYS 49 HG2 0.05 0.03 -0.09 -0.04 1.46 1.41 1xndA1 LYS 49 HG3 -0.02 -0.10 -0.31 -0.04 1.46 0.99 1xndA1 LYS 49 HD2 0.15 -0.01 -0.56 -0.04 1.69 1.22 1xndA1 LYS 49 HD3 -0.03 -0.00 -0.11 -0.04 1.68 1.49 1xndA1 LYS 49 HE2 0.09 -0.13 -0.15 -0.04 2.99 2.75 1xndA1 LYS 49 HE3 0.05 -0.12 -0.09 -0.04 2.99 2.79 1xndA1 GLY 50 H -0.09 0.67 0.27 -0.55 8.43 8.73 1xndA1 GLY 50 HA2 -1.03 -0.01 0.47 -0.51 4.01 2.93 1xndA1 GLY 50 HA3 -0.10 0.11 0.71 -0.51 4.01 4.22 1xndA1 TRP 51 H 0.39 0.78 0.33 -0.55 7.97 8.92 1xndA1 TRP 51 HA 0.12 0.14 1.01 -0.75 4.62 5.14 1xndA1 TRP 51 HB2 0.10 -0.09 -0.00 -0.04 3.23 3.20 1xndA1 TRP 51 HB3 0.06 0.21 -0.06 -0.04 3.23 3.40 1xndA1 TRP 51 HD1 0.04 0.05 0.02 -0.04 7.22 7.29 1xndA1 TRP 51 HE1 0.02 0.03 -0.00 -0.04 10.20 10.21 1xndA1 TRP 51 HE3 0.17 0.26 0.11 -0.04 7.59 8.09 1xndA1 TRP 51 HZ2 0.27 0.11 0.01 -0.04 7.44 7.80 1xndA1 TRP 51 HZ3 0.18 -0.01 -0.01 -0.04 7.13 7.25 1xndA1 TRP 51 HH2 0.22 -0.14 0.06 -0.04 7.19 7.29 1xndA1 GLN 52 H 0.12 0.26 0.09 -0.55 8.47 8.40 1xndA1 GLN 52 HA -0.12 0.05 0.57 -0.75 4.36 4.11 1xndA1 GLN 52 HB2 -1.72 -0.03 -0.11 -0.04 2.15 0.25 1xndA1 GLN 52 HB3 -0.36 0.01 0.11 -0.04 2.02 1.74 1xndA1 GLN 52 HG2 -0.42 -0.01 -0.04 -0.04 2.40 1.88 1xndA1 GLN 52 HG3 -0.12 0.06 -0.18 -0.04 2.39 2.11 1xndA1 GLN 52 HE21 0.00 -0.12 -0.01 -0.04 6.97 6.80 1xndA1 GLN 52 HE22 -0.16 0.02 -0.03 -0.04 7.69 7.49 1xndA1 PRO 53 HA 0.02 0.09 0.13 -0.51 4.44 4.16 1xndA1 PRO 53 HB2 0.02 0.12 0.01 -0.04 2.28 2.39 1xndA1 PRO 53 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1xndA1 PRO 53 HG2 0.03 0.03 -0.09 -0.04 2.03 1.96 1xndA1 PRO 53 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 1xndA1 PRO 53 HD2 0.05 0.07 0.37 -0.04 3.68 4.13 1xndA1 PRO 53 HD3 0.02 0.05 0.18 -0.04 3.65 3.86 1xndA1 GLY 54 H 0.09 0.61 0.06 -0.55 8.43 8.64 1xndA1 GLY 54 HA2 0.15 0.10 0.61 -0.51 4.01 4.36 1xndA1 GLY 54 HA3 0.16 0.01 0.26 -0.51 4.01 3.93 1xndA1 THR 55 H 0.03 0.16 0.17 -0.55 8.28 8.08 1xndA1 THR 55 HA -0.00 0.32 1.00 -0.75 4.39 4.95 1xndA1 THR 55 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 1xndA1 THR 55 HG23 -0.04 0.05 -0.24 -0.04 1.22 0.95 1xndA1 LYS 56 H 0.01 0.23 0.10 -0.55 8.42 8.20 1xndA1 LYS 56 HA 0.36 0.14 0.38 -0.75 4.32 4.45 1xndA1 LYS 56 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 1xndA1 LYS 56 HB3 0.09 0.03 0.10 -0.04 1.79 1.97 1xndA1 LYS 56 HG2 -0.27 0.00 -0.19 -0.04 1.46 0.96 1xndA1 LYS 56 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.33 1xndA1 LYS 56 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 1xndA1 LYS 56 HD3 -0.22 0.01 -0.06 -0.04 1.68 1.36 1xndA1 LYS 56 HE2 -0.18 -0.06 -0.10 -0.04 2.99 2.60 1xndA1 LYS 56 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1xndA1 ASN 57 H 0.02 0.04 -0.61 -0.55 8.53 7.44 1xndA1 ASN 57 HA -0.03 0.11 0.87 -0.75 4.76 4.95 1xndA1 ASN 57 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 1xndA1 ASN 57 HB3 -0.01 0.05 -0.28 -0.04 2.79 2.51 1xndA1 ASN 57 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 1xndA1 ASN 57 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 1xndA1 LYS 58 H -0.04 0.20 -0.04 -0.55 8.42 7.99 1xndA1 LYS 58 HA -0.16 0.16 0.43 -0.75 4.32 3.99 1xndA1 LYS 58 HB2 -0.21 -0.07 0.09 -0.04 1.87 1.64 1xndA1 LYS 58 HB3 -0.21 -0.02 0.06 -0.04 1.79 1.58 1xndA1 LYS 58 HG2 -0.58 0.05 -0.14 -0.04 1.46 0.75 1xndA1 LYS 58 HG3 -0.45 0.05 0.04 -0.04 1.46 1.05 1xndA1 LYS 58 HD2 -0.97 -0.04 0.00 -0.04 1.69 0.64 1xndA1 LYS 58 HD3 -2.57 0.07 -0.01 -0.04 1.68 -0.88 1xndA1 LYS 58 HE2 -0.33 -0.16 0.01 -0.04 2.99 2.47 1xndA1 LYS 58 HE3 -0.63 0.07 0.02 -0.04 2.99 2.41 1xndA1 VAL 59 H -0.10 0.26 0.20 -0.55 8.24 8.05 1xndA1 VAL 59 HA -0.03 0.29 1.00 -0.75 4.13 4.63 1xndA1 VAL 59 HB -0.03 -0.07 0.13 -0.04 2.12 2.11 1xndA1 VAL 59 HG13 -0.02 0.02 0.12 -0.04 0.97 1.04 1xndA1 VAL 59 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.78 1xndA1 ILE 60 H 0.05 0.57 0.25 -0.55 8.25 8.57 1xndA1 ILE 60 HA 0.16 0.10 0.91 -0.75 4.18 4.61 1xndA1 ILE 60 HB 0.17 -0.02 0.10 -0.04 1.89 2.10 1xndA1 ILE 60 HG12 -0.23 0.06 -0.08 -0.04 1.49 1.21 1xndA1 ILE 60 HG13 -0.11 -0.11 -0.33 -0.04 1.21 0.62 1xndA1 ILE 60 HG23 0.47 0.01 -0.16 -0.04 0.93 1.21 1xndA1 ILE 60 HD13 0.15 0.00 -0.09 -0.04 0.88 0.91 1xndA1 ASN 61 H 0.29 0.02 0.28 -0.55 8.53 8.58 1xndA1 ASN 61 HA 0.17 0.31 0.99 -0.75 4.76 5.47 1xndA1 ASN 61 HB2 0.17 -0.17 0.13 -0.04 2.88 2.97 1xndA1 ASN 61 HB3 0.08 0.10 0.08 -0.04 2.79 3.01 1xndA1 ASN 61 HD21 0.09 0.06 -0.02 -0.04 7.03 7.11 1xndA1 ASN 61 HD22 0.15 -0.03 0.07 -0.04 7.74 7.89 1xndA1 PHE 62 H -0.14 0.60 0.39 -0.55 8.34 8.63 1xndA1 PHE 62 HA 0.08 0.39 0.85 -0.75 4.62 5.18 1xndA1 PHE 62 HB2 0.07 0.07 0.03 -0.04 3.15 3.28 1xndA1 PHE 62 HB3 0.13 -0.01 -0.07 -0.04 3.06 3.07 1xndA1 PHE 62 HD2 0.09 0.05 -0.36 -0.04 7.28 7.03 1xndA1 PHE 62 HE2 0.09 0.01 -0.49 -0.04 7.38 6.95 1xndA1 PHE 62 HZ 0.11 0.06 -0.33 -0.04 7.32 7.12 1xndA1 SER 63 H 0.08 0.48 0.41 -0.55 8.46 8.88 1xndA1 SER 63 HA -0.04 0.18 0.62 -0.75 4.49 4.50 1xndA1 SER 63 HB2 -0.01 -0.05 0.20 -0.04 3.95 4.05 1xndA1 SER 63 HB3 -0.05 0.02 0.18 -0.04 3.93 4.05 1xndA1 GLY 64 H 0.02 0.19 0.25 -0.55 8.43 8.34 1xndA1 GLY 64 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1xndA1 GLY 64 HA3 0.01 0.41 1.11 -0.51 4.01 5.03 1xndA1 SER 65 H 0.03 0.45 0.39 -0.55 8.46 8.78 1xndA1 SER 65 HA 0.10 0.17 0.99 -0.75 4.49 4.99 1xndA1 SER 65 HB2 0.04 0.04 -0.06 -0.04 3.95 3.93 1xndA1 SER 65 HB3 0.03 0.03 -0.07 -0.04 3.93 3.88 1xndA1 TYR 66 H 0.19 0.28 0.15 -0.55 8.29 8.35 1xndA1 TYR 66 HA 0.14 0.15 0.97 -0.75 4.56 5.07 1xndA1 TYR 66 HB2 0.15 0.04 -0.17 -0.04 3.06 3.04 1xndA1 TYR 66 HB3 0.13 -0.01 0.06 -0.04 2.98 3.12 1xndA1 TYR 66 HD2 0.23 0.01 -0.10 -0.04 7.15 7.26 1xndA1 TYR 66 HE2 0.29 -0.02 -0.31 -0.04 6.85 6.77 1xndA1 ASN 67 H -0.03 0.73 0.21 -0.55 8.53 8.89 1xndA1 ASN 67 HA -0.18 0.22 0.95 -0.75 4.76 5.00 1xndA1 ASN 67 HB2 -0.13 -0.05 0.19 -0.04 2.88 2.84 1xndA1 ASN 67 HB3 -0.11 0.02 0.07 -0.04 2.79 2.73 1xndA1 ASN 67 HD21 0.00 -0.04 -0.22 -0.04 7.03 6.73 1xndA1 ASN 67 HD22 -0.02 0.01 -0.25 -0.04 7.74 7.44 1xndA1 PRO 68 HA -0.10 0.06 0.77 -0.51 4.44 4.66 1xndA1 PRO 68 HB2 0.14 0.05 -0.07 -0.04 2.28 2.35 1xndA1 PRO 68 HB3 0.07 -0.00 -0.08 -0.04 2.02 1.97 1xndA1 PRO 68 HG2 -0.10 0.02 0.01 -0.04 2.03 1.92 1xndA1 PRO 68 HG3 -0.36 0.04 -0.23 -0.04 2.03 1.44 1xndA1 PRO 68 HD2 -0.38 0.19 0.09 -0.04 3.68 3.54 1xndA1 PRO 68 HD3 -1.52 0.06 -0.34 -0.04 3.65 1.80 1xndA1 ASN 69 H -0.06 0.76 0.19 -0.55 8.53 8.87 1xndA1 ASN 69 HA -0.01 0.15 0.88 -0.75 4.76 5.02 1xndA1 ASN 69 HB2 -0.12 0.04 -0.18 -0.04 2.88 2.58 1xndA1 ASN 69 HB3 -0.13 -0.04 0.08 -0.04 2.79 2.66 1xndA1 ASN 69 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1xndA1 ASN 69 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1xndA1 GLY 70 H 0.09 0.23 -0.06 -0.55 8.43 8.15 1xndA1 GLY 70 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 1xndA1 GLY 70 HA3 0.14 0.22 0.98 -0.51 4.01 4.84 1xndA1 ASN 71 H 0.18 0.30 0.13 -0.55 8.53 8.60 1xndA1 ASN 71 HA 0.20 -0.08 0.39 -0.75 4.76 4.53 1xndA1 ASN 71 HB2 0.14 0.00 0.12 -0.04 2.88 3.09 1xndA1 ASN 71 HB3 0.18 0.32 0.23 -0.04 2.79 3.47 1xndA1 ASN 71 HD21 -0.81 0.02 -0.10 -0.04 7.03 6.09 1xndA1 ASN 71 HD22 -0.24 0.04 -0.03 -0.04 7.74 7.47 1xndA1 SER 72 H 0.22 0.17 0.40 -0.55 8.46 8.70 1xndA1 SER 72 HA -0.09 0.18 0.65 -0.75 4.49 4.48 1xndA1 SER 72 HB2 0.47 0.01 -0.38 -0.04 3.95 4.00 1xndA1 SER 72 HB3 0.45 -0.06 -0.12 -0.04 3.93 4.17 1xndA1 TYR 73 H 0.08 0.68 0.38 -0.55 8.29 8.87 1xndA1 TYR 73 HA 0.30 0.22 1.14 -0.75 4.56 5.46 1xndA1 TYR 73 HB2 0.14 -0.07 -0.02 -0.04 3.06 3.07 1xndA1 TYR 73 HB3 0.21 0.04 0.01 -0.04 2.98 3.20 1xndA1 TYR 73 HD2 0.24 0.07 -0.08 -0.04 7.15 7.34 1xndA1 TYR 73 HE2 0.13 0.09 -0.14 -0.04 6.85 6.88 1xndA1 LEU 74 H 0.13 0.74 0.35 -0.55 8.37 9.04 1xndA1 LEU 74 HA -0.13 0.29 0.88 -0.75 4.35 4.64 1xndA1 LEU 74 HB2 -1.16 -0.02 -0.04 -0.04 1.64 0.39 1xndA1 LEU 74 HB3 -0.31 -0.04 0.17 -0.04 1.64 1.41 1xndA1 LEU 74 HG -0.19 -0.05 -0.21 -0.04 1.64 1.16 1xndA1 LEU 74 HD13 -0.09 0.02 -0.14 -0.04 0.93 0.68 1xndA1 LEU 74 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1xndA1 SER 75 H 0.02 0.58 0.27 -0.55 8.46 8.77 1xndA1 SER 75 HA 0.06 0.11 1.19 -0.75 4.49 5.10 1xndA1 SER 75 HB2 0.13 -0.03 -0.29 -0.04 3.95 3.72 1xndA1 SER 75 HB3 0.21 0.05 -0.15 -0.04 3.93 3.99 1xndA1 ILE 76 H 0.06 0.54 0.37 -0.55 8.25 8.66 1xndA1 ILE 76 HA 0.10 0.23 0.85 -0.75 4.18 4.60 1xndA1 ILE 76 HB 0.06 -0.02 0.24 -0.04 1.89 2.13 1xndA1 ILE 76 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.42 1xndA1 ILE 76 HG13 0.11 0.04 0.00 -0.04 1.21 1.32 1xndA1 ILE 76 HG23 0.20 -0.01 -0.13 -0.04 0.93 0.94 1xndA1 ILE 76 HD13 -0.17 0.01 -0.17 -0.04 0.88 0.51 1xndA1 TYR 77 H 0.14 0.70 0.27 -0.55 8.29 8.85 1xndA1 TYR 77 HA -0.46 0.31 0.91 -0.75 4.56 4.56 1xndA1 TYR 77 HB2 -0.27 -0.02 -0.26 -0.04 3.06 2.46 1xndA1 TYR 77 HB3 -0.09 -0.02 -0.12 -0.04 2.98 2.71 1xndA1 TYR 77 HD2 -0.70 0.01 -0.19 -0.04 7.15 6.23 1xndA1 TYR 77 HE2 -0.32 -0.02 -0.19 -0.04 6.85 6.28 1xndA1 GLY 78 H -1.61 0.57 0.30 -0.55 8.43 7.13 1xndA1 GLY 78 HA2 -0.75 0.04 0.40 -0.51 4.01 3.19 1xndA1 GLY 78 HA3 -0.61 0.09 0.46 -0.51 4.01 3.43 1xndA1 TRP 79 H -0.29 0.47 0.25 -0.55 7.97 7.86 1xndA1 TRP 79 HA -0.43 0.34 1.10 -0.75 4.62 4.87 1xndA1 TRP 79 HB2 -0.51 -0.14 0.05 -0.04 3.23 2.59 1xndA1 TRP 79 HB3 -0.38 0.13 0.18 -0.04 3.23 3.11 1xndA1 TRP 79 HD1 -1.50 -0.04 -0.20 -0.04 7.22 5.44 1xndA1 TRP 79 HE1 -0.36 0.02 -0.17 -0.04 10.20 9.65 1xndA1 TRP 79 HE3 -0.48 0.13 -0.12 -0.04 7.59 7.08 1xndA1 TRP 79 HZ2 -0.27 0.05 -0.14 -0.04 7.44 7.04 1xndA1 TRP 79 HZ3 -1.46 0.03 -0.16 -0.04 7.13 5.50 1xndA1 TRP 79 HH2 -0.80 0.23 0.00 -0.04 7.19 6.58 1xndA1 SER 80 H 0.07 0.48 0.38 -0.55 8.46 8.85 1xndA1 SER 80 HA 0.00 0.13 0.67 -0.75 4.49 4.54 1xndA1 SER 80 HB2 -0.03 0.12 -0.36 -0.04 3.95 3.63 1xndA1 SER 80 HB3 -0.02 -0.02 -0.17 -0.04 3.93 3.68 1xndA1 ARG 81 H -0.03 0.69 0.20 -0.55 8.46 8.77 1xndA1 ARG 81 HA -0.03 0.06 0.73 -0.75 4.34 4.35 1xndA1 ARG 81 HB2 -0.05 0.04 0.01 -0.04 1.90 1.86 1xndA1 ARG 81 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 1xndA1 ARG 81 HG2 -0.12 -0.02 -0.06 -0.04 1.67 1.42 1xndA1 ARG 81 HG3 -0.10 -0.04 -0.45 -0.04 1.67 1.04 1xndA1 ARG 81 HD2 -0.08 0.04 -0.15 -0.04 3.22 2.99 1xndA1 ARG 81 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 1xndA1 ASN 82 H -0.01 0.07 -0.18 -0.55 8.53 7.86 1xndA1 ASN 82 HA 0.01 -0.01 0.30 -0.75 4.76 4.30 1xndA1 ASN 82 HB2 -0.01 0.10 0.04 -0.04 2.88 2.96 1xndA1 ASN 82 HB3 -0.00 0.04 0.14 -0.04 2.79 2.93 1xndA1 ASN 82 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 1xndA1 ASN 82 HD22 -0.01 0.00 0.05 -0.04 7.74 7.75 1xndA1 PRO 83 HA 0.03 -0.05 0.32 -0.51 4.44 4.23 1xndA1 PRO 83 HB2 0.09 0.13 -0.12 -0.04 2.28 2.33 1xndA1 PRO 83 HB3 0.07 0.03 0.00 -0.04 2.02 2.08 1xndA1 PRO 83 HG2 0.06 0.04 -0.26 -0.04 2.03 1.83 1xndA1 PRO 83 HG3 0.08 0.07 -0.14 -0.04 2.03 1.99 1xndA1 PRO 83 HD2 0.03 0.02 -0.14 -0.04 3.68 3.55 1xndA1 PRO 83 HD3 0.04 0.13 0.11 -0.04 3.65 3.88 1xndA1 LEU 84 H 0.04 0.15 0.13 -0.55 8.37 8.15 1xndA1 LEU 84 HA 0.02 0.29 0.68 -0.75 4.35 4.59 1xndA1 LEU 84 HB2 0.00 -0.07 0.18 -0.04 1.64 1.70 1xndA1 LEU 84 HB3 0.09 0.06 0.23 -0.04 1.64 1.97 1xndA1 LEU 84 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1xndA1 LEU 84 HD13 -0.19 0.02 0.05 -0.04 0.93 0.77 1xndA1 LEU 84 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 1xndA1 ILE 85 H 0.04 0.45 0.31 -0.55 8.25 8.50 1xndA1 ILE 85 HA -0.12 0.31 0.92 -0.75 4.18 4.55 1xndA1 ILE 85 HB -0.11 -0.16 0.02 -0.04 1.89 1.60 1xndA1 ILE 85 HG12 -0.04 -0.03 -0.65 -0.04 1.49 0.73 1xndA1 ILE 85 HG13 -0.08 0.15 -0.11 -0.04 1.21 1.13 1xndA1 ILE 85 HG23 -0.70 0.02 -0.24 -0.04 0.93 -0.03 1xndA1 ILE 85 HD13 -0.23 0.04 -0.09 -0.04 0.88 0.55 1xndA1 GLU 86 H -0.27 0.47 0.21 -0.55 8.60 8.47 1xndA1 GLU 86 HA -1.60 0.21 0.99 -0.75 4.29 3.13 1xndA1 GLU 86 HB2 -1.73 -0.04 0.03 -0.04 2.09 0.30 1xndA1 GLU 86 HB3 -0.37 -0.03 0.10 -0.04 1.99 1.66 1xndA1 GLU 86 HG2 -0.71 0.02 -0.21 -0.04 2.34 1.40 1xndA1 GLU 86 HG3 -1.73 0.03 0.02 -0.04 2.34 0.61 1xndA1 TYR 87 H -1.09 0.57 0.23 -0.55 8.29 7.45 1xndA1 TYR 87 HA -0.43 0.32 1.07 -0.75 4.56 4.76 1xndA1 TYR 87 HB2 -0.16 0.03 -0.08 -0.04 3.06 2.80 1xndA1 TYR 87 HB3 -0.27 -0.01 -0.22 -0.04 2.98 2.44 1xndA1 TYR 87 HD2 0.08 0.02 -0.45 -0.04 7.15 6.76 1xndA1 TYR 87 HE2 0.05 0.02 -0.39 -0.04 6.85 6.49 1xndA1 TYR 88 H 0.04 0.60 0.27 -0.55 8.29 8.65 1xndA1 TYR 88 HA -0.01 0.27 1.02 -0.75 4.56 5.09 1xndA1 TYR 88 HB2 -0.32 -0.04 0.06 -0.04 3.06 2.72 1xndA1 TYR 88 HB3 -0.04 -0.02 -0.10 -0.04 2.98 2.78 1xndA1 TYR 88 HD2 -0.63 0.02 -0.27 -0.04 7.15 6.23 1xndA1 TYR 88 HE2 -0.31 -0.02 -0.20 -0.04 6.85 6.28 1xndA1 ILE 89 H 0.23 0.72 0.23 -0.55 8.25 8.88 1xndA1 ILE 89 HA 0.31 0.22 0.84 -0.75 4.18 4.81 1xndA1 ILE 89 HB -0.44 0.03 0.11 -0.04 1.89 1.55 1xndA1 ILE 89 HG12 -0.16 -0.04 0.02 -0.04 1.49 1.26 1xndA1 ILE 89 HG13 0.03 -0.17 0.30 -0.04 1.21 1.32 1xndA1 ILE 89 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 1xndA1 ILE 89 HD13 -0.30 0.02 -0.13 -0.04 0.88 0.42 1xndA1 VAL 90 H 0.35 0.62 0.16 -0.55 8.24 8.82 1xndA1 VAL 90 HA 0.19 0.14 1.18 -0.75 4.13 4.88 1xndA1 VAL 90 HB 0.21 -0.02 0.00 -0.04 2.12 2.27 1xndA1 VAL 90 HG13 0.27 -0.04 0.05 -0.04 0.97 1.21 1xndA1 VAL 90 HG23 0.22 0.03 -0.08 -0.04 0.95 1.08 1xndA1 GLU 91 H 0.11 0.41 0.41 -0.55 8.60 8.97 1xndA1 GLU 91 HA 0.17 0.05 0.61 -0.75 4.29 4.36 1xndA1 GLU 91 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 1xndA1 GLU 91 HB3 0.25 0.09 0.02 -0.04 1.99 2.31 1xndA1 GLU 91 HG2 0.04 -0.00 -0.05 -0.04 2.34 2.29 1xndA1 GLU 91 HG3 -0.16 -0.02 -0.16 -0.04 2.34 1.95 1xndA1 ASN 92 H 0.09 0.40 0.27 -0.55 8.53 8.74 1xndA1 ASN 92 HA -0.32 0.12 0.67 -0.75 4.76 4.47 1xndA1 ASN 92 HB2 0.15 0.29 -0.34 -0.04 2.88 2.93 1xndA1 ASN 92 HB3 0.16 -0.08 -0.06 -0.04 2.79 2.77 1xndA1 ASN 92 HD21 0.22 0.01 -0.08 -0.04 7.03 7.14 1xndA1 ASN 92 HD22 0.31 -0.02 -0.29 -0.04 7.74 7.70 1xndA1 PHE 93 H -0.15 0.41 0.28 -0.55 8.34 8.32 1xndA1 PHE 93 HA 0.44 0.05 0.58 -0.75 4.62 4.94 1xndA1 PHE 93 HB2 0.42 0.08 0.27 -0.04 3.15 3.88 1xndA1 PHE 93 HB3 0.26 -0.03 0.09 -0.04 3.06 3.34 1xndA1 PHE 93 HD2 0.02 0.10 -0.30 -0.04 7.28 7.06 1xndA1 PHE 93 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1xndA1 PHE 93 HZ 0.14 -0.02 -0.05 -0.04 7.32 7.34 1xndA1 GLY 94 H 0.52 0.29 0.27 -0.55 8.43 8.97 1xndA1 GLY 94 HA2 0.19 0.15 0.57 -0.51 4.01 4.41 1xndA1 GLY 94 HA3 0.25 0.22 0.51 -0.51 4.01 4.48 1xndA1 THR 95 H 0.21 0.19 0.06 -0.55 8.28 8.19 1xndA1 THR 95 HA 0.18 0.14 0.26 -0.75 4.39 4.22 1xndA1 THR 95 HB 0.13 0.04 0.09 -0.04 4.32 4.54 1xndA1 THR 95 HG23 0.10 0.00 0.06 -0.04 1.22 1.34 1xndA1 TYR 96 H 0.36 0.06 -0.37 -0.55 8.29 7.78 1xndA1 TYR 96 HA 0.06 0.18 0.94 -0.75 4.56 4.98 1xndA1 TYR 96 HB2 0.07 -0.01 -0.09 -0.04 3.06 2.99 1xndA1 TYR 96 HB3 0.08 -0.09 0.01 -0.04 2.98 2.94 1xndA1 TYR 96 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.92 1xndA1 TYR 96 HE2 -0.08 -0.00 -0.12 -0.04 6.85 6.61 1xndA1 ASN 97 H -0.46 0.16 0.09 -0.55 8.53 7.78 1xndA1 ASN 97 HA -0.73 0.20 0.40 -0.75 4.76 3.87 1xndA1 ASN 97 HB2 -0.12 0.08 0.04 -0.04 2.88 2.83 1xndA1 ASN 97 HB3 -0.38 -0.05 0.09 -0.04 2.79 2.41 1xndA1 ASN 97 HD21 0.06 0.01 -0.05 -0.04 7.03 7.00 1xndA1 ASN 97 HD22 0.12 0.05 -0.04 -0.04 7.74 7.82 1xndA1 PRO 98 HA -0.61 0.09 0.28 -0.51 4.44 3.70 1xndA1 PRO 98 HB2 -0.97 0.01 -0.13 -0.04 2.28 1.14 1xndA1 PRO 98 HB3 -1.32 0.02 -0.01 -0.04 2.02 0.67 1xndA1 PRO 98 HG2 -0.83 0.03 0.00 -0.04 2.03 1.18 1xndA1 PRO 98 HG3 -0.90 0.07 0.03 -0.04 2.03 1.19 1xndA1 PRO 98 HD2 -1.34 0.06 0.13 -0.04 3.68 2.49 1xndA1 PRO 98 HD3 -1.80 0.34 0.31 -0.04 3.65 2.46 1xndA1 SER 99 H -0.70 0.08 -0.32 -0.55 8.46 6.97 1xndA1 SER 99 HA -1.08 0.14 0.50 -0.75 4.49 3.29 1xndA1 SER 99 HB2 -1.16 0.01 0.00 -0.04 3.95 2.77 1xndA1 SER 99 HB3 -1.02 -0.02 -0.05 -0.04 3.93 2.80 1xndA1 THR 100 H -0.57 0.40 -0.38 -0.55 8.28 7.18 1xndA1 THR 100 HA -0.25 -0.01 0.29 -0.75 4.39 3.67 1xndA1 THR 100 HB -0.32 0.03 0.06 -0.04 4.32 4.06 1xndA1 THR 100 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 1xndA1 GLY 101 H -0.12 0.10 0.10 -0.55 8.43 7.96 1xndA1 GLY 101 HA2 -0.07 -0.08 0.40 -0.51 4.01 3.75 1xndA1 GLY 101 HA3 -0.11 0.21 0.82 -0.51 4.01 4.42 1xndA1 ALA 102 H -0.28 0.46 -0.64 -0.55 8.40 7.39 1xndA1 ALA 102 HA -0.06 0.11 0.23 -0.75 4.34 3.86 1xndA1 ALA 102 HB3 -0.29 -0.00 -0.13 -0.04 1.41 0.95 1xndA1 THR 103 H 0.07 0.41 0.25 -0.55 8.28 8.46 1xndA1 THR 103 HA 0.05 0.12 0.93 -0.75 4.39 4.73 1xndA1 THR 103 HB 0.04 0.07 0.26 -0.04 4.32 4.65 1xndA1 THR 103 HG23 0.01 0.00 -0.06 -0.04 1.22 1.12 1xndA1 LYS 104 H 0.06 0.15 0.16 -0.55 8.42 8.24 1xndA1 LYS 104 HA -0.34 0.14 0.73 -0.75 4.32 4.09 1xndA1 LYS 104 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1xndA1 LYS 104 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.83 1xndA1 LYS 104 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.11 1xndA1 LYS 104 HG3 -0.67 0.03 0.15 -0.04 1.46 0.93 1xndA1 LYS 104 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.56 1xndA1 LYS 104 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 1xndA1 LYS 104 HE2 -0.10 -0.03 -0.07 -0.04 2.99 2.74 1xndA1 LYS 104 HE3 -0.19 0.11 0.10 -0.04 2.99 2.96 1xndA1 LEU 105 H -0.31 0.78 0.46 -0.55 8.37 8.75 1xndA1 LEU 105 HA -0.12 0.26 1.20 -0.75 4.35 4.93 1xndA1 LEU 105 HB2 -0.27 -0.03 -0.14 -0.04 1.64 1.15 1xndA1 LEU 105 HB3 -0.28 0.01 0.03 -0.04 1.64 1.37 1xndA1 LEU 105 HG -0.07 0.03 -0.06 -0.04 1.64 1.49 1xndA1 LEU 105 HD13 -0.06 -0.03 -0.20 -0.04 0.93 0.60 1xndA1 LEU 105 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.65 1xndA1 GLY 106 H -0.32 0.26 0.33 -0.55 8.43 8.15 1xndA1 GLY 106 HA2 -0.13 0.03 0.21 -0.51 4.01 3.62 1xndA1 GLY 106 HA3 -0.51 0.18 0.75 -0.51 4.01 3.92 1xndA1 GLU 107 H 0.03 0.30 0.26 -0.55 8.60 8.64 1xndA1 GLU 107 HA 0.03 0.26 0.88 -0.75 4.29 4.70 1xndA1 GLU 107 HB2 0.03 -0.03 0.02 -0.04 2.09 2.06 1xndA1 GLU 107 HB3 0.05 -0.01 0.11 -0.04 1.99 2.09 1xndA1 GLU 107 HG2 0.00 0.05 0.02 -0.04 2.34 2.36 1xndA1 GLU 107 HG3 -0.04 -0.10 -0.65 -0.04 2.34 1.51 1xndA1 VAL 108 H 0.10 0.50 0.33 -0.55 8.24 8.62 1xndA1 VAL 108 HA -0.00 0.09 0.62 -0.75 4.13 4.08 1xndA1 VAL 108 HB -0.04 0.10 -0.14 -0.04 2.12 2.00 1xndA1 VAL 108 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.61 1xndA1 VAL 108 HG23 -0.24 0.04 -0.14 -0.04 0.95 0.57 1xndA1 THR 109 H -0.01 0.21 0.18 -0.55 8.28 8.12 1xndA1 THR 109 HA 0.12 0.29 0.99 -0.75 4.39 5.04 1xndA1 THR 109 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 1xndA1 THR 109 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1xndA1 SER 110 H 0.19 0.84 0.31 -0.55 8.46 9.25 1xndA1 SER 110 HA -0.02 0.01 0.49 -0.75 4.49 4.22 1xndA1 SER 110 HB2 -0.29 0.11 -0.16 -0.04 3.95 3.56 1xndA1 SER 110 HB3 -0.18 0.04 -0.09 -0.04 3.93 3.66 1xndA1 ASP 111 H 0.04 0.14 0.14 -0.55 8.40 8.16 1xndA1 ASP 111 HA 0.06 0.02 0.39 -0.75 4.63 4.35 1xndA1 ASP 111 HB2 0.21 0.11 -0.13 -0.04 2.71 2.86 1xndA1 ASP 111 HB3 0.12 0.12 0.23 -0.04 2.70 3.13 1xndA1 GLY 112 H 0.07 -0.03 -0.20 -0.55 8.43 7.72 1xndA1 GLY 112 HA2 0.04 -0.04 0.28 -0.51 4.01 3.79 1xndA1 GLY 112 HA3 0.06 0.19 0.47 -0.51 4.01 4.21 1xndA1 SER 113 H 0.14 0.49 0.02 -0.55 8.46 8.56 1xndA1 SER 113 HA 0.03 0.06 0.62 -0.75 4.49 4.45 1xndA1 SER 113 HB2 -0.00 0.16 -0.17 -0.04 3.95 3.90 1xndA1 SER 113 HB3 -0.13 0.01 -0.02 -0.04 3.93 3.75 1xndA1 VAL 114 H 0.04 0.13 0.21 -0.55 8.24 8.06 1xndA1 VAL 114 HA 0.17 0.25 1.07 -0.75 4.13 4.88 1xndA1 VAL 114 HB 0.07 -0.03 -0.01 -0.04 2.12 2.10 1xndA1 VAL 114 HG13 0.04 -0.00 0.06 -0.04 0.97 1.02 1xndA1 VAL 114 HG23 0.07 0.01 -0.10 -0.04 0.95 0.90 1xndA1 TYR 115 H 0.30 0.68 0.39 -0.55 8.29 9.12 1xndA1 TYR 115 HA 0.16 0.29 0.86 -0.75 4.56 5.11 1xndA1 TYR 115 HB2 0.18 -0.02 -0.01 -0.04 3.06 3.17 1xndA1 TYR 115 HB3 0.25 -0.03 -0.20 -0.04 2.98 2.96 1xndA1 TYR 115 HD2 0.18 0.00 -0.50 -0.04 7.15 6.79 1xndA1 TYR 115 HE2 0.14 0.13 -0.19 -0.04 6.85 6.89 1xndA1 ASP 116 H 0.25 0.46 0.28 -0.55 8.40 8.84 1xndA1 ASP 116 HA -0.01 0.23 1.02 -0.75 4.63 5.11 1xndA1 ASP 116 HB2 0.26 -0.03 0.14 -0.04 2.71 3.04 1xndA1 ASP 116 HB3 -0.23 0.04 0.08 -0.04 2.70 2.55 1xndA1 ILE 117 H -0.26 0.64 0.33 -0.55 8.25 8.40 1xndA1 ILE 117 HA 0.19 0.39 0.87 -0.75 4.18 4.87 1xndA1 ILE 117 HB -0.16 -0.08 -0.11 -0.04 1.89 1.50 1xndA1 ILE 117 HG12 0.48 0.04 -0.16 -0.04 1.49 1.81 1xndA1 ILE 117 HG13 0.16 -0.08 -0.46 -0.04 1.21 0.79 1xndA1 ILE 117 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 1xndA1 ILE 117 HD13 0.11 -0.01 -0.38 -0.04 0.88 0.56 1xndA1 TYR 118 H 0.20 0.59 0.37 -0.55 8.29 8.90 1xndA1 TYR 118 HA -0.03 0.28 1.06 -0.75 4.56 5.11 1xndA1 TYR 118 HB2 -0.06 -0.06 -0.11 -0.04 3.06 2.79 1xndA1 TYR 118 HB3 -0.10 0.03 -0.11 -0.04 2.98 2.75 1xndA1 TYR 118 HD2 -0.04 0.03 -0.51 -0.04 7.15 6.59 1xndA1 TYR 118 HE2 -0.04 -0.00 -0.15 -0.04 6.85 6.62 1xndA1 ARG 119 H 0.12 0.51 0.32 -0.55 8.46 8.87 1xndA1 ARG 119 HA 0.25 0.34 1.03 -0.75 4.34 5.21 1xndA1 ARG 119 HB2 -0.00 0.02 0.01 -0.04 1.90 1.89 1xndA1 ARG 119 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.78 1xndA1 ARG 119 HG2 0.06 -0.05 -0.26 -0.04 1.67 1.37 1xndA1 ARG 119 HG3 0.11 0.04 -0.07 -0.04 1.67 1.70 1xndA1 ARG 119 HD2 -0.16 0.03 -0.06 -0.04 3.22 2.99 1xndA1 ARG 119 HD3 -0.35 -0.04 -0.08 -0.04 3.22 2.71 1xndA1 THR 120 H 0.28 0.52 0.38 -0.55 8.28 8.91 1xndA1 THR 120 HA 0.12 0.17 0.74 -0.75 4.39 4.67 1xndA1 THR 120 HB 0.11 0.01 0.01 -0.04 4.32 4.41 1xndA1 THR 120 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.94 1xndA1 GLN 121 H 0.03 0.27 0.14 -0.55 8.47 8.36 1xndA1 GLN 121 HA -0.15 0.17 1.05 -0.75 4.36 4.68 1xndA1 GLN 121 HB2 -0.01 -0.01 -0.11 -0.04 2.15 1.97 1xndA1 GLN 121 HB3 -0.11 -0.03 0.06 -0.04 2.02 1.90 1xndA1 GLN 121 HG2 -0.40 0.18 -0.14 -0.04 2.40 1.99 1xndA1 GLN 121 HG3 -1.02 -0.05 -0.17 -0.04 2.39 1.12 1xndA1 GLN 121 HE21 -0.09 -0.02 -0.08 -0.04 6.97 6.74 1xndA1 GLN 121 HE22 -0.14 -0.01 -0.17 -0.04 7.69 7.33 1xndA1 ARG 122 H -0.57 0.66 0.29 -0.55 8.46 8.29 1xndA1 ARG 122 HA -0.23 0.13 0.88 -0.75 4.34 4.37 1xndA1 ARG 122 HB2 -1.77 -0.04 0.06 -0.04 1.90 0.11 1xndA1 ARG 122 HB3 -0.41 0.03 -0.01 -0.04 1.80 1.37 1xndA1 ARG 122 HG2 -0.36 -0.02 -0.17 -0.04 1.67 1.07 1xndA1 ARG 122 HG3 -0.16 0.01 -0.12 -0.04 1.67 1.36 1xndA1 ARG 122 HD2 -0.11 0.10 -0.39 -0.04 3.22 2.78 1xndA1 ARG 122 HD3 0.03 -0.01 -0.19 -0.04 3.22 3.01 1xndA1 VAL 123 H -0.15 0.25 0.06 -0.55 8.24 7.86 1xndA1 VAL 123 HA -0.13 0.03 0.95 -0.75 4.13 4.22 1xndA1 VAL 123 HB -0.07 0.02 0.13 -0.04 2.12 2.17 1xndA1 VAL 123 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 1xndA1 VAL 123 HG23 -0.11 0.01 -0.20 -0.04 0.95 0.60 1xndA1 ASN 124 H -0.04 0.17 0.10 -0.55 8.53 8.22 1xndA1 ASN 124 HA 0.03 0.03 0.20 -0.75 4.76 4.27 1xndA1 ASN 124 HB2 -0.00 0.07 -0.26 -0.04 2.88 2.66 1xndA1 ASN 124 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1xndA1 ASN 124 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 1xndA1 ASN 124 HD22 -0.00 0.02 -0.09 -0.04 7.74 7.63 1xndA1 GLN 125 H 0.11 0.60 0.16 -0.55 8.47 8.79 1xndA1 GLN 125 HA 0.08 0.21 0.82 -0.75 4.36 4.72 1xndA1 GLN 125 HB2 0.22 -0.02 -0.13 -0.04 2.15 2.18 1xndA1 GLN 125 HB3 0.15 0.04 -0.01 -0.04 2.02 2.16 1xndA1 GLN 125 HG2 -0.05 -0.04 -0.62 -0.04 2.40 1.65 1xndA1 GLN 125 HG3 -0.06 -0.07 -0.12 -0.04 2.39 2.10 1xndA1 GLN 125 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.87 1xndA1 GLN 125 HE22 0.01 0.34 -0.12 -0.04 7.69 7.87 1xndA1 PRO 126 HA -0.02 -0.04 0.36 -0.51 4.44 4.24 1xndA1 PRO 126 HB2 -0.23 0.03 -0.11 -0.04 2.28 1.93 1xndA1 PRO 126 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1xndA1 PRO 126 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 1xndA1 PRO 126 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 1xndA1 PRO 126 HD2 0.09 0.12 0.24 -0.04 3.68 4.09 1xndA1 PRO 126 HD3 0.08 0.16 0.10 -0.04 3.65 3.94 1xndA1 SER 127 H -0.17 0.24 0.15 -0.55 8.46 8.13 1xndA1 SER 127 HA -0.61 0.16 0.44 -0.75 4.49 3.72 1xndA1 SER 127 HB2 -0.90 -0.06 0.08 -0.04 3.95 3.04 1xndA1 SER 127 HB3 -0.28 0.17 -0.19 -0.04 3.93 3.59 1xndA1 ILE 128 H -1.89 0.20 0.06 -0.55 8.25 6.07 1xndA1 ILE 128 HA -0.51 0.11 0.46 -0.75 4.18 3.48 1xndA1 ILE 128 HB -1.70 0.02 0.07 -0.04 1.89 0.23 1xndA1 ILE 128 HG12 -0.41 0.06 -0.13 -0.04 1.49 0.97 1xndA1 ILE 128 HG13 -0.46 -0.01 0.02 -0.04 1.21 0.71 1xndA1 ILE 128 HG23 -1.23 0.01 0.00 -0.04 0.93 -0.33 1xndA1 ILE 128 HD13 -0.40 0.00 -0.09 -0.04 0.88 0.34 1xndA1 ILE 129 H -0.42 0.03 -0.45 -0.55 8.25 6.86 1xndA1 ILE 129 HA -0.16 0.12 0.55 -0.75 4.18 3.93 1xndA1 ILE 129 HB -0.28 -0.12 -0.07 -0.04 1.89 1.38 1xndA1 ILE 129 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.29 1xndA1 ILE 129 HG13 -0.12 0.05 0.04 -0.04 1.21 1.15 1xndA1 ILE 129 HG23 -0.11 0.03 -0.16 -0.04 0.93 0.65 1xndA1 ILE 129 HD13 -0.18 0.02 -0.19 -0.04 0.88 0.50 1xndA1 GLY 130 H -0.21 0.19 -0.23 -0.55 8.43 7.63 1xndA1 GLY 130 HA2 -0.07 0.03 0.27 -0.51 4.01 3.72 1xndA1 GLY 130 HA3 -0.06 0.22 0.77 -0.51 4.01 4.44 1xndA1 THR 131 H -0.00 0.11 0.05 -0.55 8.28 7.88 1xndA1 THR 131 HA 0.04 0.12 0.10 -0.75 4.39 3.90 1xndA1 THR 131 HB 0.02 -0.01 0.02 -0.04 4.32 4.30 1xndA1 THR 131 HG23 0.03 0.02 -0.29 -0.04 1.22 0.94 1xndA1 ALA 132 H 0.12 0.57 0.24 -0.55 8.40 8.78 1xndA1 ALA 132 HA 0.06 0.12 0.72 -0.75 4.34 4.49 1xndA1 ALA 132 HB3 0.10 0.03 -0.14 -0.04 1.41 1.37 1xndA1 THR 133 H 0.08 0.24 0.19 -0.55 8.28 8.23 1xndA1 THR 133 HA -0.11 0.26 0.84 -0.75 4.39 4.62 1xndA1 THR 133 HB -0.03 -0.01 0.18 -0.04 4.32 4.42 1xndA1 THR 133 HG23 -0.15 0.03 -0.03 -0.04 1.22 1.03 1xndA1 PHE 134 H -0.50 0.67 0.29 -0.55 8.34 8.24 1xndA1 PHE 134 HA -0.11 0.11 0.76 -0.75 4.62 4.62 1xndA1 PHE 134 HB2 -0.01 0.21 -0.03 -0.04 3.15 3.28 1xndA1 PHE 134 HB3 0.03 -0.01 -0.22 -0.04 3.06 2.82 1xndA1 PHE 134 HD2 -0.05 -0.00 -0.47 -0.04 7.28 6.72 1xndA1 PHE 134 HE2 -0.05 0.07 -0.22 -0.04 7.38 7.13 1xndA1 PHE 134 HZ 0.12 0.07 -0.12 -0.04 7.32 7.35 1xndA1 TYR 135 H 0.11 0.24 0.24 -0.55 8.29 8.33 1xndA1 TYR 135 HA -0.04 0.19 1.07 -0.75 4.56 5.02 1xndA1 TYR 135 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 1xndA1 TYR 135 HB3 0.11 0.06 -0.04 -0.04 2.98 3.07 1xndA1 TYR 135 HD2 0.06 0.13 -0.01 -0.04 7.15 7.30 1xndA1 TYR 135 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 1xndA1 GLN 136 H 0.18 0.68 0.29 -0.55 8.47 9.07 1xndA1 GLN 136 HA -0.20 0.42 0.88 -0.75 4.36 4.71 1xndA1 GLN 136 HB2 0.00 -0.07 -0.21 -0.04 2.15 1.83 1xndA1 GLN 136 HB3 0.17 -0.08 0.02 -0.04 2.02 2.09 1xndA1 GLN 136 HG2 -0.44 0.05 -0.17 -0.04 2.40 1.80 1xndA1 GLN 136 HG3 -0.07 -0.03 -0.10 -0.04 2.39 2.15 1xndA1 GLN 136 HE21 0.19 0.00 -0.14 -0.04 6.97 6.98 1xndA1 GLN 136 HE22 0.15 -0.01 -0.15 -0.04 7.69 7.65 1xndA1 TYR 137 H -0.38 0.41 0.34 -0.55 8.29 8.11 1xndA1 TYR 137 HA -0.17 0.31 1.18 -0.75 4.56 5.12 1xndA1 TYR 137 HB2 -1.02 -0.11 0.02 -0.04 3.06 1.91 1xndA1 TYR 137 HB3 -1.18 0.03 0.02 -0.04 2.98 1.81 1xndA1 TYR 137 HD2 -0.21 -0.01 -0.23 -0.04 7.15 6.67 1xndA1 TYR 137 HE2 -0.05 0.13 -0.21 -0.04 6.85 6.69 1xndA1 TRP 138 H 0.10 0.60 0.35 -0.55 7.97 8.48 1xndA1 TRP 138 HA 0.10 0.24 1.07 -0.75 4.62 5.27 1xndA1 TRP 138 HB2 0.12 -0.07 -0.03 -0.04 3.23 3.21 1xndA1 TRP 138 HB3 0.03 -0.02 -0.13 -0.04 3.23 3.07 1xndA1 TRP 138 HD1 -0.03 0.13 -0.42 -0.04 7.22 6.86 1xndA1 TRP 138 HE1 -0.12 -0.04 -0.23 -0.04 10.20 9.77 1xndA1 TRP 138 HE3 -0.40 -0.03 -0.15 -0.04 7.59 6.96 1xndA1 TRP 138 HZ2 -0.28 -0.01 -0.15 -0.04 7.44 6.95 1xndA1 TRP 138 HZ3 -1.33 -0.04 -0.13 -0.04 7.13 5.60 1xndA1 TRP 138 HH2 -0.51 -0.03 -0.14 -0.04 7.19 6.48 1xndA1 SER 139 H 0.57 0.66 0.34 -0.55 8.46 9.49 1xndA1 SER 139 HA 0.52 0.30 0.66 -0.75 4.49 5.22 1xndA1 SER 139 HB2 0.35 -0.07 0.25 -0.04 3.95 4.44 1xndA1 SER 139 HB3 0.38 -0.02 -0.09 -0.04 3.93 4.16 1xndA1 VAL 140 H 0.44 0.68 0.18 -0.55 8.24 8.99 1xndA1 VAL 140 HA 0.33 0.12 0.93 -0.75 4.13 4.75 1xndA1 VAL 140 HB 0.31 -0.06 0.09 -0.04 2.12 2.42 1xndA1 VAL 140 HG13 0.19 0.02 -0.15 -0.04 0.97 0.99 1xndA1 VAL 140 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 1xndA1 ARG 141 H 0.19 0.71 0.19 -0.55 8.46 9.01 1xndA1 ARG 141 HA -0.79 -0.00 0.52 -0.75 4.34 3.32 1xndA1 ARG 141 HB2 -0.20 -0.04 0.04 -0.04 1.90 1.66 1xndA1 ARG 141 HB3 -0.01 0.08 0.10 -0.04 1.80 1.93 1xndA1 ARG 141 HG2 -0.11 -0.14 -0.39 -0.04 1.67 0.98 1xndA1 ARG 141 HG3 -0.62 -0.08 -0.04 -0.04 1.67 0.89 1xndA1 ARG 141 HD2 0.09 -0.06 0.05 -0.04 3.22 3.26 1xndA1 ARG 141 HD3 0.04 0.56 0.07 -0.04 3.22 3.85 1xndA1 ARG 142 H -0.12 0.45 0.36 -0.55 8.46 8.59 1xndA1 ARG 142 HA 0.11 0.03 0.42 -0.75 4.34 4.14 1xndA1 ARG 142 HB2 -0.01 0.04 0.29 -0.04 1.90 2.19 1xndA1 ARG 142 HB3 0.01 -0.04 0.11 -0.04 1.80 1.85 1xndA1 ARG 142 HG2 0.08 -0.02 0.02 -0.04 1.67 1.71 1xndA1 ARG 142 HG3 0.06 0.06 -0.02 -0.04 1.67 1.72 1xndA1 ARG 142 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 1xndA1 ARG 142 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 1xndA1 ASN 143 H -0.04 0.08 -0.04 -0.55 8.53 7.98 1xndA1 ASN 143 HA -0.04 0.09 0.53 -0.75 4.76 4.59 1xndA1 ASN 143 HB2 -0.01 -0.07 0.22 -0.04 2.88 2.97 1xndA1 ASN 143 HB3 0.01 0.08 0.13 -0.04 2.79 2.97 1xndA1 ASN 143 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 1xndA1 ASN 143 HD22 0.00 0.07 0.00 -0.04 7.74 7.78 1xndA1 HIS 144 H -0.06 0.10 0.22 -0.55 8.41 8.12 1xndA1 HIS 144 HA 0.01 0.30 0.24 -0.75 4.63 4.42 1xndA1 HIS 144 HB2 -0.05 -0.08 0.19 -0.04 3.26 3.28 1xndA1 HIS 144 HB3 -0.02 -0.05 0.23 -0.04 3.20 3.32 1xndA1 HIS 144 HD2 -0.36 0.01 0.12 -0.04 6.97 6.70 1xndA1 HIS 144 HE1 -0.03 -0.06 0.00 -0.04 7.75 7.63 1xndA1 ARG 145 H 0.17 0.60 0.30 -0.55 8.46 8.98 1xndA1 ARG 145 HA 0.12 0.07 0.68 -0.75 4.34 4.45 1xndA1 ARG 145 HB2 0.11 -0.10 0.11 -0.04 1.90 1.97 1xndA1 ARG 145 HB3 0.09 0.08 0.12 -0.04 1.80 2.05 1xndA1 ARG 145 HG2 0.12 0.17 -0.05 -0.04 1.67 1.87 1xndA1 ARG 145 HG3 0.20 -0.01 0.12 -0.04 1.67 1.94 1xndA1 ARG 145 HD2 0.30 -0.06 -0.05 -0.04 3.22 3.36 1xndA1 ARG 145 HD3 0.31 -0.06 -0.22 -0.04 3.22 3.21 1xndA1 SER 146 H 0.13 0.13 0.18 -0.55 8.46 8.35 1xndA1 SER 146 HA 0.29 0.17 0.81 -0.75 4.49 5.00 1xndA1 SER 146 HB2 0.13 0.02 0.12 -0.04 3.95 4.18 1xndA1 SER 146 HB3 0.19 0.01 0.08 -0.04 3.93 4.18 1xndA1 SER 147 H 0.02 0.19 0.13 -0.55 8.46 8.25 1xndA1 SER 147 HA -0.52 0.21 0.43 -0.75 4.49 3.86 1xndA1 SER 147 HB2 -0.17 0.05 0.29 -0.04 3.95 4.08 1xndA1 SER 147 HB3 -0.06 -0.06 0.18 -0.04 3.93 3.95 1xndA1 GLY 148 H -0.87 0.58 0.40 -0.55 8.43 8.00 1xndA1 GLY 148 HA2 -0.19 -0.01 0.31 -0.51 4.01 3.61 1xndA1 GLY 148 HA3 -0.22 0.18 0.73 -0.51 4.01 4.19 1xndA1 SER 149 H 0.01 0.27 0.25 -0.55 8.46 8.43 1xndA1 SER 149 HA 0.12 0.28 0.92 -0.75 4.49 5.06 1xndA1 SER 149 HB2 0.05 -0.04 0.02 -0.04 3.95 3.93 1xndA1 SER 149 HB3 0.06 -0.02 -0.05 -0.04 3.93 3.89 1xndA1 VAL 150 H 0.18 0.63 0.26 -0.55 8.24 8.75 1xndA1 VAL 150 HA 0.14 0.16 0.74 -0.75 4.13 4.42 1xndA1 VAL 150 HB 0.13 -0.03 0.09 -0.04 2.12 2.26 1xndA1 VAL 150 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1xndA1 VAL 150 HG23 0.31 0.03 -0.22 -0.04 0.95 1.03 1xndA1 ASN 151 H 0.02 0.20 0.03 -0.55 8.53 8.24 1xndA1 ASN 151 HA -0.05 0.19 0.88 -0.75 4.76 5.02 1xndA1 ASN 151 HB2 -0.03 0.06 0.08 -0.04 2.88 2.95 1xndA1 ASN 151 HB3 -0.06 -0.03 0.21 -0.04 2.79 2.87 1xndA1 ASN 151 HD21 -0.07 0.05 -0.00 -0.04 7.03 6.97 1xndA1 ASN 151 HD22 -0.06 0.02 0.04 -0.04 7.74 7.70 1xndA1 THR 152 H -0.15 0.66 0.11 -0.55 8.28 8.35 1xndA1 THR 152 HA -0.41 0.02 0.12 -0.75 4.39 3.37 1xndA1 THR 152 HB -0.97 0.01 -0.02 -0.04 4.32 3.30 1xndA1 THR 152 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.09 1xndA1 ALA 153 H -0.22 0.10 -0.32 -0.55 8.40 7.41 1xndA1 ALA 153 HA -0.14 0.23 0.30 -0.75 4.34 3.98 1xndA1 ALA 153 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 1xndA1 ASN 154 H -0.26 0.29 -0.29 -0.55 8.53 7.72 1xndA1 ASN 154 HA -0.23 0.06 0.22 -0.75 4.76 4.05 1xndA1 ASN 154 HB2 -0.40 0.10 0.11 -0.04 2.88 2.65 1xndA1 ASN 154 HB3 -0.38 0.05 -0.01 -0.04 2.79 2.41 1xndA1 ASN 154 HD21 -0.09 -0.01 0.07 -0.04 7.03 6.96 1xndA1 ASN 154 HD22 -0.14 -0.06 0.12 -0.04 7.74 7.62 1xndA1 HIS 155 H -0.54 0.27 -0.18 -0.55 8.41 7.41 1xndA1 HIS 155 HA -0.70 0.05 0.40 -0.75 4.63 3.63 1xndA1 HIS 155 HB2 -1.12 0.13 0.09 -0.04 3.26 2.32 1xndA1 HIS 155 HB3 -1.63 0.01 -0.08 -0.04 3.20 1.45 1xndA1 HIS 155 HD2 -0.45 0.08 -0.12 -0.04 6.97 6.43 1xndA1 HIS 155 HE1 -2.05 0.04 -0.17 -0.04 7.75 5.52 1xndA1 PHE 156 H -0.81 0.59 -0.04 -0.55 8.34 7.52 1xndA1 PHE 156 HA -0.38 0.05 0.22 -0.75 4.62 3.75 1xndA1 PHE 156 HB2 -0.18 0.08 0.02 -0.04 3.15 3.03 1xndA1 PHE 156 HB3 -0.09 0.00 -0.01 -0.04 3.06 2.92 1xndA1 PHE 156 HD2 -0.31 0.05 -0.13 -0.04 7.28 6.85 1xndA1 PHE 156 HE2 -0.36 0.04 -0.13 -0.04 7.38 6.89 1xndA1 PHE 156 HZ -0.18 -0.03 -0.15 -0.04 7.32 6.92 1xndA1 ASN 157 H -0.18 0.51 -0.35 -0.55 8.53 7.97 1xndA1 ASN 157 HA -0.01 0.04 0.40 -0.75 4.76 4.43 1xndA1 ASN 157 HB2 -0.12 0.07 0.11 -0.04 2.88 2.90 1xndA1 ASN 157 HB3 -0.06 -0.05 -0.03 -0.04 2.79 2.61 1xndA1 ASN 157 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 1xndA1 ASN 157 HD22 -0.09 -0.06 -0.12 -0.04 7.74 7.43 1xndA1 ALA 158 H -0.21 0.47 -0.10 -0.55 8.40 8.01 1xndA1 ALA 158 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1xndA1 ALA 158 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1xndA1 TRP 159 H -0.08 0.61 -0.20 -0.55 7.97 7.76 1xndA1 TRP 159 HA -0.04 0.00 0.31 -0.75 4.62 4.14 1xndA1 TRP 159 HB2 0.06 0.10 0.08 -0.04 3.23 3.43 1xndA1 TRP 159 HB3 -0.15 0.06 -0.01 -0.04 3.23 3.08 1xndA1 TRP 159 HD1 0.01 -0.06 -0.17 -0.04 7.22 6.96 1xndA1 TRP 159 HE1 0.14 -0.01 -0.17 -0.04 10.20 10.12 1xndA1 TRP 159 HE3 0.25 0.07 -0.18 -0.04 7.59 7.69 1xndA1 TRP 159 HZ2 0.15 -0.01 -0.21 -0.04 7.44 7.33 1xndA1 TRP 159 HZ3 -0.05 -0.03 -0.24 -0.04 7.13 6.77 1xndA1 TRP 159 HH2 0.25 -0.05 -0.36 -0.04 7.19 6.99 1xndA1 ALA 160 H 0.15 0.51 -0.31 -0.55 8.40 8.21 1xndA1 ALA 160 HA 0.06 -0.01 0.06 -0.75 4.34 3.70 1xndA1 ALA 160 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 1xndA1 SER 161 H 0.02 0.44 -0.22 -0.55 8.46 8.15 1xndA1 SER 161 HA -0.05 0.06 0.36 -0.75 4.49 4.11 1xndA1 SER 161 HB2 -0.15 -0.03 0.10 -0.04 3.95 3.83 1xndA1 SER 161 HB3 -0.06 -0.07 0.08 -0.04 3.93 3.84 1xndA1 HIS 162 H 0.08 0.41 -0.42 -0.55 8.41 7.94 1xndA1 HIS 162 HA -0.02 0.14 0.91 -0.75 4.63 4.91 1xndA1 HIS 162 HB2 0.01 0.07 0.06 -0.04 3.26 3.37 1xndA1 HIS 162 HB3 -0.05 -0.07 0.07 -0.04 3.20 3.11 1xndA1 HIS 162 HD2 0.04 0.11 -0.11 -0.04 6.97 6.97 1xndA1 HIS 162 HE1 -0.02 -0.10 0.19 -0.04 7.75 7.78 1xndA1 GLY 163 H 0.00 0.33 -0.28 -0.55 8.43 7.94 1xndA1 GLY 163 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 1xndA1 GLY 163 HA3 -0.03 0.07 0.42 -0.51 4.01 3.96 1xndA1 LEU 164 H -0.05 0.66 -0.07 -0.55 8.37 8.36 1xndA1 LEU 164 HA -0.18 0.12 0.80 -0.75 4.35 4.34 1xndA1 LEU 164 HB2 -0.35 0.09 0.01 -0.04 1.64 1.35 1xndA1 LEU 164 HB3 -1.43 -0.03 -0.01 -0.04 1.64 0.12 1xndA1 LEU 164 HG -1.55 -0.03 -0.11 -0.04 1.64 -0.09 1xndA1 LEU 164 HD13 -0.25 0.05 -0.31 -0.04 0.93 0.37 1xndA1 LEU 164 HD23 -0.69 -0.02 -0.11 -0.04 0.89 0.03 1xndA1 THR 165 H 0.06 0.21 -0.05 -0.55 8.28 7.95 1xndA1 THR 165 HA 0.08 0.02 0.27 -0.75 4.39 4.01 1xndA1 THR 165 HB 0.04 0.02 0.03 -0.04 4.32 4.38 1xndA1 THR 165 HG23 0.09 -0.00 -0.07 -0.04 1.22 1.19 1xndA1 LEU 166 H 0.05 0.31 0.20 -0.55 8.37 8.38 1xndA1 LEU 166 HA 0.06 0.16 0.75 -0.75 4.35 4.57 1xndA1 LEU 166 HB2 -0.09 -0.03 -0.08 -0.04 1.64 1.40 1xndA1 LEU 166 HB3 -0.11 0.01 -0.22 -0.04 1.64 1.28 1xndA1 LEU 166 HG 0.10 0.09 -0.23 -0.04 1.64 1.55 1xndA1 LEU 166 HD13 -0.69 -0.03 -0.16 -0.04 0.93 0.01 1xndA1 LEU 166 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1xndA1 GLY 167 H -0.01 0.09 -0.16 -0.55 8.43 7.80 1xndA1 GLY 167 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 1xndA1 GLY 167 HA3 -0.01 0.32 -0.00 -0.51 4.01 3.81 1xndA1 THR 168 H -0.02 0.48 0.23 -0.55 8.28 8.42 1xndA1 THR 168 HA -0.03 0.03 0.53 -0.75 4.39 4.17 1xndA1 THR 168 HB -0.02 0.04 0.14 -0.04 4.32 4.45 1xndA1 THR 168 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.14 1xndA1 MET 169 H -0.03 0.12 0.16 -0.55 8.47 8.17 1xndA1 MET 169 HA -0.02 0.06 0.50 -0.75 4.52 4.31 1xndA1 MET 169 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 1xndA1 MET 169 HB3 0.01 0.01 -0.05 -0.04 2.03 1.96 1xndA1 MET 169 HG2 -0.07 -0.01 0.02 -0.04 2.63 2.53 1xndA1 MET 169 HG3 -0.06 -0.12 -0.25 -0.04 2.56 2.08 1xndA1 MET 169 HE3 -0.42 -0.03 -0.32 -0.04 2.10 1.29 1xndA1 ASP 170 H -0.01 0.54 0.18 -0.55 8.40 8.57 1xndA1 ASP 170 HA -0.05 0.19 1.11 -0.75 4.63 5.14 1xndA1 ASP 170 HB2 -0.15 -0.20 0.41 -0.04 2.71 2.73 1xndA1 ASP 170 HB3 -0.04 0.03 0.15 -0.04 2.70 2.80 1xndA1 TYR 171 H -0.07 0.06 0.14 -0.55 8.29 7.87 1xndA1 TYR 171 HA -0.09 0.20 0.63 -0.75 4.56 4.55 1xndA1 TYR 171 HB2 -0.07 0.08 -0.00 -0.04 3.06 3.03 1xndA1 TYR 171 HB3 -0.25 -0.02 0.08 -0.04 2.98 2.75 1xndA1 TYR 171 HD2 0.04 0.04 -0.23 -0.04 7.15 6.96 1xndA1 TYR 171 HE2 0.08 0.02 -0.19 -0.04 6.85 6.72 1xndA1 GLN 172 H 0.34 0.63 0.20 -0.55 8.47 9.09 1xndA1 GLN 172 HA 0.21 0.18 0.69 -0.75 4.36 4.69 1xndA1 GLN 172 HB2 0.26 0.04 -0.14 -0.04 2.15 2.28 1xndA1 GLN 172 HB3 0.39 -0.03 0.18 -0.04 2.02 2.52 1xndA1 GLN 172 HG2 0.37 -0.00 -0.11 -0.04 2.40 2.61 1xndA1 GLN 172 HG3 0.38 0.05 -0.07 -0.04 2.39 2.71 1xndA1 GLN 172 HE21 0.26 0.44 0.11 -0.04 6.97 7.74 1xndA1 GLN 172 HE22 0.47 0.04 -0.09 -0.04 7.69 8.07 1xndA1 ILE 173 H 0.26 0.72 0.28 -0.55 8.25 8.97 1xndA1 ILE 173 HA 0.24 0.17 0.59 -0.75 4.18 4.42 1xndA1 ILE 173 HB 0.41 -0.02 -0.24 -0.04 1.89 1.99 1xndA1 ILE 173 HG12 0.00 0.04 -0.50 -0.04 1.49 0.99 1xndA1 ILE 173 HG13 0.08 0.14 -0.65 -0.04 1.21 0.73 1xndA1 ILE 173 HG23 0.27 0.02 -0.41 -0.04 0.93 0.77 1xndA1 ILE 173 HD13 0.29 0.03 -0.57 -0.04 0.88 0.58 1xndA1 VAL 174 H 0.17 0.67 0.34 -0.55 8.24 8.87 1xndA1 VAL 174 HA 0.11 0.20 1.08 -0.75 4.13 4.75 1xndA1 VAL 174 HB 0.24 0.00 0.23 -0.04 2.12 2.55 1xndA1 VAL 174 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 1xndA1 VAL 174 HG23 0.18 -0.01 -0.01 -0.04 0.95 1.08 1xndA1 ALA 175 H 0.08 0.66 0.23 -0.55 8.40 8.83 1xndA1 ALA 175 HA 0.12 0.38 1.27 -0.75 4.34 5.35 1xndA1 ALA 175 HB3 0.01 -0.04 -0.29 -0.04 1.41 1.05 1xndA1 VAL 176 H 0.19 0.53 0.31 -0.55 8.24 8.72 1xndA1 VAL 176 HA 0.02 0.42 1.23 -0.75 4.13 5.05 1xndA1 VAL 176 HB 0.17 0.04 0.05 -0.04 2.12 2.34 1xndA1 VAL 176 HG13 0.25 0.00 -0.09 -0.04 0.97 1.09 1xndA1 VAL 176 HG23 0.17 -0.01 -0.14 -0.04 0.95 0.93 1xndA1 GLU 177 H -0.05 0.52 0.28 -0.55 8.60 8.80 1xndA1 GLU 177 HA -0.51 0.26 0.95 -0.75 4.29 4.24 1xndA1 GLU 177 HB2 -0.12 -0.02 -0.07 -0.04 2.09 1.84 1xndA1 GLU 177 HB3 -0.00 -0.10 0.06 -0.04 1.99 1.91 1xndA1 GLU 177 HG2 -0.22 -0.07 -0.29 -0.04 2.34 1.72 1xndA1 GLU 177 HG3 -0.22 0.27 0.09 -0.04 2.34 2.43 1xndA1 GLY 178 H -1.52 0.54 0.27 -0.55 8.43 7.17 1xndA1 GLY 178 HA2 -0.29 0.19 0.86 -0.51 4.01 4.25 1xndA1 GLY 178 HA3 -0.77 -0.01 0.21 -0.51 4.01 2.93 1xndA1 TYR 179 H 0.05 0.69 0.05 -0.55 8.29 8.53 1xndA1 TYR 179 HA -0.01 0.11 0.71 -0.75 4.56 4.61 1xndA1 TYR 179 HB2 -0.11 -0.01 -0.18 -0.04 3.06 2.72 1xndA1 TYR 179 HB3 -0.07 -0.02 0.06 -0.04 2.98 2.91 1xndA1 TYR 179 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.10 1xndA1 TYR 179 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.79 1xndA1 PHE 180 H -0.41 0.63 -0.24 -0.55 8.34 7.77 1xndA1 PHE 180 HA -0.17 0.29 0.10 -0.75 4.62 4.08 1xndA1 PHE 180 HB2 -0.39 0.04 -0.35 -0.04 3.15 2.41 1xndA1 PHE 180 HB3 -0.18 0.01 0.14 -0.04 3.06 2.99 1xndA1 PHE 180 HD2 -1.20 0.00 -0.11 -0.04 7.28 5.94 1xndA1 PHE 180 HE2 -0.26 0.01 0.01 -0.04 7.38 7.09 1xndA1 PHE 180 HZ -0.09 0.00 0.04 -0.04 7.32 7.24 1xndA1 SER 181 H 0.21 0.05 -0.10 -0.55 8.46 8.08 1xndA1 SER 181 HA 0.16 0.18 0.73 -0.75 4.49 4.80 1xndA1 SER 181 HB2 0.25 0.07 0.10 -0.04 3.95 4.33 1xndA1 SER 181 HB3 0.22 0.05 -0.19 -0.04 3.93 3.97 1xndA1 SER 182 H 0.11 0.51 0.22 -0.55 8.46 8.76 1xndA1 SER 182 HA -0.34 0.19 0.49 -0.75 4.49 4.08 1xndA1 SER 182 HB2 -0.13 0.05 0.17 -0.04 3.95 4.00 1xndA1 SER 182 HB3 -0.26 0.13 0.30 -0.04 3.93 4.07 1xndA1 GLY 183 H -1.43 0.75 0.40 -0.55 8.43 7.61 1xndA1 GLY 183 HA2 -0.68 0.16 0.35 -0.51 4.01 3.32 1xndA1 GLY 183 HA3 -1.57 -0.03 0.61 -0.51 4.01 2.52 1xndA1 SER 184 H -0.56 0.38 0.15 -0.55 8.46 7.89 1xndA1 SER 184 HA -0.12 0.18 0.94 -0.75 4.49 4.73 1xndA1 SER 184 HB2 -0.23 -0.01 -0.22 -0.04 3.95 3.45 1xndA1 SER 184 HB3 -0.11 -0.04 -0.02 -0.04 3.93 3.72 1xndA1 ALA 185 H 0.18 0.56 0.38 -0.55 8.40 8.97 1xndA1 ALA 185 HA 0.17 0.25 0.66 -0.75 4.34 4.67 1xndA1 ALA 185 HB3 0.40 -0.01 0.01 -0.04 1.41 1.78 1xndA1 SER 186 H 0.03 0.55 0.33 -0.55 8.46 8.83 1xndA1 SER 186 HA -0.16 0.24 0.97 -0.75 4.49 4.78 1xndA1 SER 186 HB2 -0.04 0.01 0.00 -0.04 3.95 3.87 1xndA1 SER 186 HB3 -0.03 -0.09 0.23 -0.04 3.93 3.99 1xndA1 ILE 187 H -0.58 0.65 0.36 -0.55 8.25 8.14 1xndA1 ILE 187 HA -0.10 0.30 1.01 -0.75 4.18 4.64 1xndA1 ILE 187 HB 0.01 0.08 0.04 -0.04 1.89 1.98 1xndA1 ILE 187 HG12 -0.12 -0.03 -0.11 -0.04 1.49 1.18 1xndA1 ILE 187 HG13 -0.43 0.00 -0.25 -0.04 1.21 0.49 1xndA1 ILE 187 HG23 -0.16 0.01 -0.30 -0.04 0.93 0.44 1xndA1 ILE 187 HD13 0.15 -0.00 -0.09 -0.04 0.88 0.90 1xndA1 THR 188 H -0.02 0.65 0.41 -0.55 8.28 8.77 1xndA1 THR 188 HA -0.08 0.35 0.82 -0.75 4.39 4.72 1xndA1 THR 188 HB -0.01 -0.08 0.06 -0.04 4.32 4.24 1xndA1 THR 188 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.96 1xndA1 VAL 189 H -0.09 0.57 0.30 -0.55 8.24 8.48 1xndA1 VAL 189 HA 0.18 0.29 1.00 -0.75 4.13 4.85 1xndA1 VAL 189 HB -0.22 0.02 0.08 -0.04 2.12 1.95 1xndA1 VAL 189 HG13 0.23 -0.00 0.05 -0.04 0.97 1.21 1xndA1 VAL 189 HG23 0.16 0.06 0.04 -0.04 0.95 1.17 1xndA1 SER 190 H 0.31 0.33 0.22 -0.55 8.46 8.77 1xndA1 SER 190 HA 0.41 0.17 0.41 -0.75 4.49 4.73 1xndA1 SER 190 HB2 0.22 0.01 0.08 -0.04 3.95 4.22 1xndA1 SER 190 HB3 0.15 0.11 -0.08 -0.04 3.93 4.07