============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 3 0.840 30.410 100.278 39.582 -99.200 -91.000 PHE 8 1.000 31.806 99.971 47.975 -99.200 -91.000 PHE 14 1.000 30.793 98.035 60.743 -99.200 -91.000 TYR 23 0.840 17.659 99.347 72.198 -99.200 -91.000 HIS 24 0.900 19.570 103.948 67.135 -99.200 -91.000 TRP 35 1.040 -3.102 90.558 62.759 -99.200 -91.000 TRP6 35 1.020 -1.863 90.684 60.754 -99.200 -91.000 TRP 40 1.040 -4.787 85.845 68.112 -99.200 -91.000 TRP6 40 1.020 -4.737 83.493 68.028 -99.200 -91.000 TYR 49 0.840 12.533 92.115 66.471 -99.200 -91.000 PHE 52 1.000 24.492 90.733 65.725 -99.200 -91.000 TYR 55 0.840 18.383 89.112 73.224 -99.200 -91.000 TRP 57 1.040 20.750 96.899 82.588 -99.200 -91.000 TRP6 57 1.020 19.069 95.613 83.624 -99.200 -91.000 TYR 72 0.840 28.556 86.160 83.060 -99.200 -91.000 HIS 73 0.900 20.047 86.587 89.585 -99.200 -91.000 TRP 77 1.040 21.300 84.685 95.454 -99.200 -91.000 TRP6 77 1.020 20.796 86.715 96.526 -99.200 -91.000 TYR 90 0.840 30.152 97.483 70.342 -99.200 -91.000 TRP 97 1.040 22.662 92.797 83.311 -99.200 -91.000 TRP6 97 1.020 23.830 90.790 83.689 -99.200 -91.000 PHE 98 1.000 28.922 91.243 84.448 -99.200 -91.000 HIS 134 0.900 42.379 100.444 84.765 -99.200 -91.000 PHE 144 1.000 45.530 91.796 80.853 -99.200 -91.000 HIS 146 0.900 52.192 98.958 83.661 -99.200 -91.000 HIS 152 0.900 41.123 88.213 94.891 -99.200 -91.000 PHE 156 1.000 40.784 88.664 83.411 -99.200 -91.000 HIS 161 0.900 36.650 86.550 72.532 -99.200 -91.000 PHE 165 1.000 44.403 78.568 75.855 -99.200 -91.000 TRP 170 1.040 49.323 88.842 84.882 -99.200 -91.000 TRP6 170 1.020 47.146 89.479 85.536 -99.200 -91.000 HIS 174 0.900 52.181 87.520 88.770 -99.200 -91.000 TYR 181 0.840 33.081 81.058 88.896 -99.200 -91.000 PHE 182 1.000 41.070 83.808 82.382 -99.200 -91.000 TYR 190 0.840 32.788 79.476 66.902 -99.200 -91.000 TRP 191 1.040 40.393 79.989 69.939 -99.200 -91.000 TRP6 191 1.020 40.583 81.134 71.987 -99.200 -91.000 TYR 192 0.840 37.461 69.787 70.976 -99.200 -91.000 TYR 194 0.840 37.472 77.132 63.184 -99.200 -91.000 PHE 199 1.000 40.477 74.739 73.786 -99.200 -91.000 TYR 202 0.840 48.639 75.781 73.300 -99.200 -91.000 PHE 206 1.000 46.374 77.542 81.905 -99.200 -91.000 TYR 216 0.840 27.073 78.811 87.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2br3E1 ASN 2 HA -0.23 0.00 0.22 -0.75 4.76 4.00 2br3E1 ASN 2 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 2br3E1 ASN 2 HB3 -0.03 -0.03 0.06 -0.04 2.79 2.75 2br3E1 ASN 2 HD21 -0.06 0.03 -0.11 -0.04 7.03 6.85 2br3E1 ASN 2 HD22 -0.05 -0.01 -0.21 -0.04 7.74 7.43 2br3E1 ASP 3 H 0.01 0.23 0.10 -0.55 8.40 8.19 2br3E1 ASP 3 HA -0.04 0.05 0.16 -0.75 4.63 4.04 2br3E1 ASP 3 HB2 0.10 0.00 0.08 -0.04 2.71 2.85 2br3E1 ASP 3 HB3 0.06 0.02 0.02 -0.04 2.70 2.76 2br3E1 TYR 4 H 0.02 0.12 -0.40 -0.55 8.29 7.48 2br3E1 TYR 4 HA 0.23 0.09 0.40 -0.75 4.56 4.53 2br3E1 TYR 4 HB2 0.20 0.02 0.02 -0.04 3.06 3.26 2br3E1 TYR 4 HB3 0.13 -0.02 0.03 -0.04 2.98 3.08 2br3E1 TYR 4 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.02 2br3E1 TYR 4 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 2br3E1 SER 5 H -0.70 0.33 -0.05 -0.55 8.46 7.49 2br3E1 SER 5 HA -0.01 0.09 0.50 -0.75 4.49 4.31 2br3E1 SER 5 HB2 -0.12 -0.01 0.07 -0.04 3.95 3.84 2br3E1 SER 5 HB3 -0.40 -0.05 0.10 -0.04 3.93 3.53 2br3E1 ARG 6 H -0.15 0.20 -0.36 -0.55 8.46 7.61 2br3E1 ARG 6 HA -0.09 0.09 0.33 -0.75 4.34 3.92 2br3E1 ARG 6 HB2 -0.09 0.05 -0.05 -0.04 1.90 1.77 2br3E1 ARG 6 HB3 -0.07 -0.04 0.08 -0.04 1.80 1.72 2br3E1 ARG 6 HG2 -0.14 0.11 -0.04 -0.04 1.67 1.56 2br3E1 ARG 6 HG3 -0.08 -0.05 -0.12 -0.04 1.67 1.37 2br3E1 ARG 6 HD2 -0.09 -0.01 -0.11 -0.04 3.22 2.97 2br3E1 ARG 6 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.00 2br3E1 GLN 7 H -0.20 0.24 -0.48 -0.55 8.47 7.49 2br3E1 GLN 7 HA -0.21 0.10 0.74 -0.75 4.36 4.24 2br3E1 GLN 7 HB2 -0.36 0.10 0.03 -0.04 2.15 1.88 2br3E1 GLN 7 HB3 -1.28 -0.04 -0.16 -0.04 2.02 0.50 2br3E1 GLN 7 HG2 -0.39 0.13 -0.02 -0.04 2.40 2.08 2br3E1 GLN 7 HG3 -0.19 -0.02 0.04 -0.04 2.39 2.17 2br3E1 GLN 7 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.95 2br3E1 GLN 7 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2br3E1 ASN 8 H -0.18 0.15 0.17 -0.55 8.53 8.12 2br3E1 ASN 8 HA -0.13 0.17 0.70 -0.75 4.76 4.74 2br3E1 ASN 8 HB2 -0.06 0.04 0.10 -0.04 2.88 2.92 2br3E1 ASN 8 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.75 2br3E1 ASN 8 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 2br3E1 ASN 8 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 2br3E1 PHE 9 H 0.08 0.20 0.02 -0.55 8.34 8.08 2br3E1 PHE 9 HA 0.04 0.13 0.75 -0.75 4.62 4.79 2br3E1 PHE 9 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 2br3E1 PHE 9 HB3 0.03 0.05 -0.05 -0.04 3.06 3.05 2br3E1 PHE 9 HD2 0.04 -0.00 -0.02 -0.04 7.28 7.26 2br3E1 PHE 9 HE2 0.07 0.03 -0.01 -0.04 7.38 7.43 2br3E1 PHE 9 HZ 0.09 -0.06 0.00 -0.04 7.32 7.31 2br3E1 LEU 10 H 0.17 0.18 0.11 -0.55 8.37 8.28 2br3E1 LEU 10 HA 0.07 0.02 0.52 -0.75 4.35 4.21 2br3E1 LEU 10 HB2 0.19 -0.01 0.07 -0.04 1.64 1.84 2br3E1 LEU 10 HB3 0.09 0.07 -0.03 -0.04 1.64 1.73 2br3E1 LEU 10 HG 0.09 0.00 0.02 -0.04 1.64 1.71 2br3E1 LEU 10 HD13 0.17 0.01 0.02 -0.04 0.93 1.09 2br3E1 LEU 10 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 2br3E1 ASP 11 H -0.00 0.12 0.19 -0.55 8.40 8.16 2br3E1 ASP 11 HA 0.01 0.09 0.57 -0.75 4.63 4.54 2br3E1 ASP 11 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 2br3E1 ASP 11 HB3 -0.07 -0.01 0.17 -0.04 2.70 2.74 2br3E1 LEU 12 H -0.01 0.19 0.18 -0.55 8.37 8.19 2br3E1 LEU 12 HA 0.03 0.17 0.44 -0.75 4.35 4.23 2br3E1 LEU 12 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 2br3E1 LEU 12 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 2br3E1 LEU 12 HG 0.20 -0.01 0.02 -0.04 1.64 1.80 2br3E1 LEU 12 HD13 0.20 0.06 -0.13 -0.04 0.93 1.02 2br3E1 LEU 12 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2br3E1 ASN 13 H -0.07 0.08 -0.18 -0.55 8.53 7.81 2br3E1 ASN 13 HA -0.05 0.12 0.50 -0.75 4.76 4.57 2br3E1 ASN 13 HB2 -0.06 -0.00 -0.01 -0.04 2.88 2.77 2br3E1 ASN 13 HB3 -0.04 0.05 0.05 -0.04 2.79 2.81 2br3E1 ASN 13 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 2br3E1 ASN 13 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 2br3E1 LEU 14 H -0.28 0.24 -0.43 -0.55 8.37 7.34 2br3E1 LEU 14 HA -0.16 0.06 0.48 -0.75 4.35 3.97 2br3E1 LEU 14 HB2 -0.69 0.20 0.09 -0.04 1.64 1.21 2br3E1 LEU 14 HB3 -0.59 0.04 -0.06 -0.04 1.64 0.99 2br3E1 LEU 14 HG -0.14 -0.00 0.04 -0.04 1.64 1.50 2br3E1 LEU 14 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 2br3E1 LEU 14 HD23 -0.16 0.02 0.06 -0.04 0.89 0.76 2br3E1 PHE 15 H -0.32 0.29 -0.42 -0.55 8.34 7.34 2br3E1 PHE 15 HA 0.01 0.24 0.59 -0.75 4.62 4.70 2br3E1 PHE 15 HB2 -0.03 0.05 0.04 -0.04 3.15 3.18 2br3E1 PHE 15 HB3 0.00 -0.08 -0.01 -0.04 3.06 2.93 2br3E1 PHE 15 HD2 0.03 0.08 -0.05 -0.04 7.28 7.31 2br3E1 PHE 15 HE2 0.05 0.02 -0.06 -0.04 7.38 7.34 2br3E1 PHE 15 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2br3E1 ARG 16 H -0.01 0.38 -0.54 -0.55 8.46 7.73 2br3E1 ARG 16 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 2br3E1 ARG 16 HB2 -0.03 0.00 0.16 -0.04 1.90 1.99 2br3E1 ARG 16 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 2br3E1 ARG 16 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2br3E1 ARG 16 HG3 -0.05 0.00 -0.14 -0.04 1.67 1.44 2br3E1 ARG 16 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2br3E1 ARG 16 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.14 2br3E1 GLY 17 H -0.07 0.12 0.26 -0.55 8.43 8.20 2br3E1 GLY 17 HA2 0.10 -0.01 0.32 -0.51 4.01 3.90 2br3E1 GLY 17 HA3 0.05 0.06 0.38 -0.51 4.01 3.98 2br3E1 LEU 18 H 0.08 0.21 -0.28 -0.55 8.37 7.83 2br3E1 LEU 18 HA -0.09 0.15 0.86 -0.75 4.35 4.51 2br3E1 LEU 18 HB2 -0.02 0.04 -0.12 -0.04 1.64 1.51 2br3E1 LEU 18 HB3 -0.67 -0.06 -0.10 -0.04 1.64 0.78 2br3E1 LEU 18 HG -0.09 0.26 -0.47 -0.04 1.64 1.30 2br3E1 LEU 18 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.72 2br3E1 LEU 18 HD23 -0.41 0.02 -0.06 -0.04 0.89 0.40 2br3E1 GLY 19 H 0.13 0.18 0.14 -0.55 8.43 8.33 2br3E1 GLY 19 HA2 0.11 -0.02 0.35 -0.51 4.01 3.95 2br3E1 GLY 19 HA3 0.24 0.24 0.79 -0.51 4.01 4.77 2br3E1 GLU 20 H -0.05 0.15 0.14 -0.55 8.60 8.29 2br3E1 GLU 20 HA -0.92 0.12 0.45 -0.75 4.29 3.19 2br3E1 GLU 20 HB2 -0.22 0.06 -0.02 -0.04 2.09 1.86 2br3E1 GLU 20 HB3 -0.65 0.00 0.08 -0.04 1.99 1.38 2br3E1 GLU 20 HG2 -0.24 -0.08 0.05 -0.04 2.34 2.03 2br3E1 GLU 20 HG3 -0.10 0.04 0.11 -0.04 2.34 2.34 2br3E1 ASP 21 H 0.06 0.13 -0.17 -0.55 8.40 7.87 2br3E1 ASP 21 HA 0.07 0.17 0.76 -0.75 4.63 4.87 2br3E1 ASP 21 HB2 0.03 -0.04 -0.22 -0.04 2.71 2.44 2br3E1 ASP 21 HB3 0.08 0.06 0.08 -0.04 2.70 2.87 2br3E1 PRO 22 HA 0.04 0.07 0.51 -0.51 4.44 4.56 2br3E1 PRO 22 HB2 -0.29 0.18 -0.02 -0.04 2.28 2.10 2br3E1 PRO 22 HB3 -0.77 -0.09 0.01 -0.04 2.02 1.12 2br3E1 PRO 22 HG2 -0.06 0.08 0.05 -0.04 2.03 2.05 2br3E1 PRO 22 HG3 -0.08 -0.02 0.03 -0.04 2.03 1.93 2br3E1 PRO 22 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2br3E1 PRO 22 HD3 0.14 0.13 -0.01 -0.04 3.65 3.87 2br3E1 ALA 23 H -0.02 0.02 -0.23 -0.55 8.40 7.63 2br3E1 ALA 23 HA -0.05 0.09 0.73 -0.75 4.34 4.36 2br3E1 ALA 23 HB3 -0.10 0.01 0.02 -0.04 1.41 1.31 2br3E1 TYR 24 H -0.03 0.18 0.17 -0.55 8.29 8.06 2br3E1 TYR 24 HA -0.13 0.11 0.51 -0.75 4.56 4.30 2br3E1 TYR 24 HB2 -0.07 -0.14 -0.19 -0.04 3.06 2.62 2br3E1 TYR 24 HB3 -0.12 0.20 0.03 -0.04 2.98 3.05 2br3E1 TYR 24 HD2 -0.06 0.02 -0.21 -0.04 7.15 6.87 2br3E1 TYR 24 HE2 -0.05 0.03 -0.23 -0.04 6.85 6.56 2br3E1 HIS 25 H -0.56 0.24 0.12 -0.55 8.41 7.66 2br3E1 HIS 25 HA -0.42 0.16 0.48 -0.75 4.63 4.10 2br3E1 HIS 25 HB2 -0.21 -0.06 -0.01 -0.04 3.26 2.94 2br3E1 HIS 25 HB3 -0.20 0.06 -0.00 -0.04 3.20 3.02 2br3E1 HIS 25 HD2 -0.08 -0.01 0.07 -0.04 6.97 6.90 2br3E1 HIS 25 HE1 -0.03 -0.07 -0.14 -0.04 7.75 7.47 2br3E1 PRO 26 HA -0.25 0.08 0.33 -0.51 4.44 4.08 2br3E1 PRO 26 HB2 -0.08 0.07 -0.01 -0.04 2.28 2.22 2br3E1 PRO 26 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2br3E1 PRO 26 HG2 -0.01 0.02 0.04 -0.04 2.03 2.05 2br3E1 PRO 26 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 2br3E1 PRO 26 HD2 -0.08 0.09 0.13 -0.04 3.68 3.78 2br3E1 PRO 26 HD3 -0.11 0.14 0.15 -0.04 3.65 3.79 2br3E1 PRO 27 HA -0.21 0.02 0.46 -0.51 4.44 4.20 2br3E1 PRO 27 HB2 -1.01 0.02 -0.11 -0.04 2.28 1.14 2br3E1 PRO 27 HB3 -0.59 -0.00 0.08 -0.04 2.02 1.48 2br3E1 PRO 27 HG2 -0.58 0.02 0.03 -0.04 2.03 1.45 2br3E1 PRO 27 HG3 -0.74 0.06 0.05 -0.04 2.03 1.36 2br3E1 PRO 27 HD2 -0.14 0.04 0.21 -0.04 3.68 3.75 2br3E1 PRO 27 HD3 -0.18 0.18 0.19 -0.04 3.65 3.80 2br3E1 VAL 28 H -0.11 0.13 0.16 -0.55 8.24 7.88 2br3E1 VAL 28 HA -0.06 0.11 0.79 -0.75 4.13 4.23 2br3E1 VAL 28 HB -0.06 -0.04 0.07 -0.04 2.12 2.05 2br3E1 VAL 28 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2br3E1 VAL 28 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.82 2br3E1 LEU 29 H 0.01 0.12 0.12 -0.55 8.37 8.07 2br3E1 LEU 29 HA 0.07 0.17 0.69 -0.75 4.35 4.52 2br3E1 LEU 29 HB2 0.05 -0.04 0.09 -0.04 1.64 1.69 2br3E1 LEU 29 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 2br3E1 LEU 29 HG 0.08 0.02 -0.10 -0.04 1.64 1.60 2br3E1 LEU 29 HD13 0.14 0.02 -0.07 -0.04 0.93 0.99 2br3E1 LEU 29 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2br3E1 THR 30 H 0.05 0.05 0.22 -0.55 8.28 8.05 2br3E1 THR 30 HA 0.02 0.25 0.96 -0.75 4.39 4.86 2br3E1 THR 30 HB 0.02 -0.00 0.03 -0.04 4.32 4.32 2br3E1 THR 30 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 2br3E1 ASP 31 H 0.03 0.06 0.16 -0.55 8.40 8.11 2br3E1 ASP 31 HA 0.04 0.17 0.48 -0.75 4.63 4.57 2br3E1 ASP 31 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 2br3E1 ASP 31 HB3 0.02 -0.03 0.10 -0.04 2.70 2.74 2br3E1 ARG 32 H 0.07 0.15 -0.50 -0.55 8.46 7.62 2br3E1 ARG 32 HA 0.16 0.14 0.50 -0.75 4.34 4.38 2br3E1 ARG 32 HB2 0.31 0.10 0.08 -0.04 1.90 2.35 2br3E1 ARG 32 HB3 0.13 0.02 -0.17 -0.04 1.80 1.74 2br3E1 ARG 32 HG2 0.08 -0.21 -0.13 -0.04 1.67 1.36 2br3E1 ARG 32 HG3 0.12 0.17 -0.31 -0.04 1.67 1.61 2br3E1 ARG 32 HD2 0.02 0.03 -0.09 -0.04 3.22 3.15 2br3E1 ARG 32 HD3 -0.03 0.10 -0.07 -0.04 3.22 3.17 2br3E1 PRO 33 HA 0.06 0.09 0.66 -0.51 4.44 4.75 2br3E1 PRO 33 HB2 0.03 -0.03 -0.11 -0.04 2.28 2.13 2br3E1 PRO 33 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2br3E1 PRO 33 HG2 0.05 0.04 -0.08 -0.04 2.03 2.00 2br3E1 PRO 33 HG3 -0.13 0.04 0.02 -0.04 2.03 1.92 2br3E1 PRO 33 HD2 0.46 0.13 0.17 -0.04 3.68 4.40 2br3E1 PRO 33 HD3 0.12 0.14 0.11 -0.04 3.65 3.98 2br3E1 ARG 34 H 0.06 0.13 0.12 -0.55 8.46 8.21 2br3E1 ARG 34 HA 0.09 0.14 0.45 -0.75 4.34 4.27 2br3E1 ARG 34 HB2 0.04 0.00 0.13 -0.04 1.90 2.04 2br3E1 ARG 34 HB3 0.05 -0.01 0.03 -0.04 1.80 1.82 2br3E1 ARG 34 HG2 0.06 0.01 0.03 -0.04 1.67 1.73 2br3E1 ARG 34 HG3 0.05 0.02 0.07 -0.04 1.67 1.77 2br3E1 ARG 34 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 2br3E1 ARG 34 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2br3E1 ASP 35 H 0.07 0.03 -0.24 -0.55 8.40 7.72 2br3E1 ASP 35 HA 0.12 0.21 0.80 -0.75 4.63 5.01 2br3E1 ASP 35 HB2 0.03 -0.05 0.12 -0.04 2.71 2.78 2br3E1 ASP 35 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 2br3E1 TRP 36 H 0.31 0.25 -0.06 -0.55 7.97 7.93 2br3E1 TRP 36 HA 0.02 0.07 0.39 -0.75 4.62 4.34 2br3E1 TRP 36 HB2 0.00 0.07 0.04 -0.04 3.23 3.30 2br3E1 TRP 36 HB3 0.03 -0.03 0.03 -0.04 3.23 3.22 2br3E1 TRP 36 HD1 0.04 0.03 -0.32 -0.04 7.22 6.93 2br3E1 TRP 36 HE1 -0.01 0.36 -0.07 -0.04 10.20 10.44 2br3E1 TRP 36 HE3 -0.01 0.07 -0.01 -0.04 7.59 7.60 2br3E1 TRP 36 HZ2 -0.03 -0.03 -0.23 -0.04 7.44 7.11 2br3E1 TRP 36 HZ3 -0.02 -0.02 0.06 -0.04 7.13 7.11 2br3E1 TRP 36 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 2br3E1 PRO 37 HA 0.01 0.07 0.45 -0.51 4.44 4.47 2br3E1 PRO 37 HB2 -0.09 -0.13 -0.01 -0.04 2.28 2.00 2br3E1 PRO 37 HB3 -0.13 0.08 0.11 -0.04 2.02 2.04 2br3E1 PRO 37 HG2 -0.52 -0.02 0.04 -0.04 2.03 1.49 2br3E1 PRO 37 HG3 -0.41 0.06 0.07 -0.04 2.03 1.71 2br3E1 PRO 37 HD2 -1.58 0.11 0.19 -0.04 3.68 2.36 2br3E1 PRO 37 HD3 -0.45 0.21 0.22 -0.04 3.65 3.60 2br3E1 LEU 38 H 0.08 0.14 0.17 -0.55 8.37 8.22 2br3E1 LEU 38 HA 0.32 0.20 0.35 -0.75 4.35 4.47 2br3E1 LEU 38 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 2br3E1 LEU 38 HB3 0.09 0.01 0.04 -0.04 1.64 1.73 2br3E1 LEU 38 HG 0.12 -0.01 0.06 -0.04 1.64 1.77 2br3E1 LEU 38 HD13 0.27 0.04 -0.07 -0.04 0.93 1.12 2br3E1 LEU 38 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 2br3E1 ASP 39 H 0.07 0.08 -0.11 -0.55 8.40 7.89 2br3E1 ASP 39 HA 0.09 0.16 0.66 -0.75 4.63 4.79 2br3E1 ASP 39 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 2br3E1 ASP 39 HB3 0.04 0.00 0.09 -0.04 2.70 2.78 2br3E1 ARG 40 H 0.18 0.25 -0.56 -0.55 8.46 7.78 2br3E1 ARG 40 HA 0.20 0.14 0.64 -0.75 4.34 4.57 2br3E1 ARG 40 HB2 0.04 0.07 -0.01 -0.04 1.90 1.95 2br3E1 ARG 40 HB3 0.32 -0.02 0.14 -0.04 1.80 2.20 2br3E1 ARG 40 HG2 0.09 0.03 0.01 -0.04 1.67 1.76 2br3E1 ARG 40 HG3 0.03 -0.05 -0.31 -0.04 1.67 1.30 2br3E1 ARG 40 HD2 -0.14 -0.01 -0.04 -0.04 3.22 2.99 2br3E1 ARG 40 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2br3E1 TRP 41 H 0.43 0.32 -0.25 -0.55 7.97 7.92 2br3E1 TRP 41 HA 0.26 0.13 0.27 -0.75 4.62 4.53 2br3E1 TRP 41 HB2 0.11 0.05 0.17 -0.04 3.23 3.52 2br3E1 TRP 41 HB3 0.07 -0.05 0.13 -0.04 3.23 3.34 2br3E1 TRP 41 HD1 0.06 0.00 0.01 -0.04 7.22 7.25 2br3E1 TRP 41 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 2br3E1 TRP 41 HE3 0.02 -0.09 -0.11 -0.04 7.59 7.38 2br3E1 TRP 41 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 2br3E1 TRP 41 HZ3 0.00 -0.02 -0.04 -0.04 7.13 7.03 2br3E1 TRP 41 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.09 2br3E1 ALA 42 H 0.38 0.04 -0.25 -0.55 8.40 8.03 2br3E1 ALA 42 HA -0.54 0.12 0.34 -0.75 4.34 3.50 2br3E1 ALA 42 HB3 0.20 -0.01 0.02 -0.04 1.41 1.58 2br3E1 GLU 43 H 0.15 0.14 -0.39 -0.55 8.60 7.94 2br3E1 GLU 43 HA 0.01 0.02 0.45 -0.75 4.29 4.01 2br3E1 GLU 43 HB2 0.42 0.15 0.09 -0.04 2.09 2.71 2br3E1 GLU 43 HB3 0.34 -0.03 0.01 -0.04 1.99 2.27 2br3E1 GLU 43 HG2 0.10 -0.00 0.03 -0.04 2.34 2.43 2br3E1 GLU 43 HG3 0.13 -0.07 0.01 -0.04 2.34 2.36 2br3E1 ALA 44 H -0.44 0.31 -0.37 -0.55 8.40 7.35 2br3E1 ALA 44 HA -1.72 -0.01 0.31 -0.75 4.34 2.17 2br3E1 ALA 44 HB3 -1.61 0.02 0.08 -0.04 1.41 -0.15 2br3E1 PRO 45 HA -0.25 0.07 0.56 -0.51 4.44 4.31 2br3E1 PRO 45 HB2 -0.17 -0.12 -0.02 -0.04 2.28 1.93 2br3E1 PRO 45 HB3 -0.17 0.03 0.11 -0.04 2.02 1.95 2br3E1 PRO 45 HG2 -0.27 0.06 0.01 -0.04 2.03 1.79 2br3E1 PRO 45 HG3 -0.18 0.03 0.04 -0.04 2.03 1.88 2br3E1 PRO 45 HD2 -1.05 0.09 0.20 -0.04 3.68 2.88 2br3E1 PRO 45 HD3 -0.80 0.14 0.20 -0.04 3.65 3.14 2br3E1 ARG 46 H -0.17 0.02 0.18 -0.55 8.46 7.93 2br3E1 ARG 46 HA -0.21 0.26 0.54 -0.75 4.34 4.18 2br3E1 ARG 46 HB2 -0.13 -0.07 0.05 -0.04 1.90 1.71 2br3E1 ARG 46 HB3 -0.13 -0.02 0.09 -0.04 1.80 1.70 2br3E1 ARG 46 HG2 -0.26 0.13 -0.17 -0.04 1.67 1.34 2br3E1 ARG 46 HG3 -0.16 -0.03 0.02 -0.04 1.67 1.46 2br3E1 ARG 46 HD2 -0.16 -0.03 -0.01 -0.04 3.22 2.98 2br3E1 ARG 46 HD3 -0.29 0.09 -0.06 -0.04 3.22 2.91 2br3E1 ASP 47 H -0.13 -0.05 -0.04 -0.55 8.40 7.64 2br3E1 ASP 47 HA -0.10 0.14 0.57 -0.75 4.63 4.49 2br3E1 ASP 47 HB2 -0.09 -0.10 0.15 -0.04 2.71 2.63 2br3E1 ASP 47 HB3 -0.08 0.02 0.08 -0.04 2.70 2.68 2br3E1 LEU 48 H -0.15 0.05 0.13 -0.55 8.37 7.86 2br3E1 LEU 48 HA -0.19 0.17 0.23 -0.75 4.35 3.81 2br3E1 LEU 48 HB2 -0.23 -0.02 0.15 -0.04 1.64 1.50 2br3E1 LEU 48 HB3 -0.39 -0.06 0.15 -0.04 1.64 1.29 2br3E1 LEU 48 HG -1.23 0.01 -0.12 -0.04 1.64 0.26 2br3E1 LEU 48 HD13 -0.17 0.01 0.01 -0.04 0.93 0.75 2br3E1 LEU 48 HD23 -0.35 0.03 -0.05 -0.04 0.89 0.48 2br3E1 GLY 49 H -0.16 -0.02 -0.04 -0.55 8.43 7.66 2br3E1 GLY 49 HA2 -0.03 -0.04 0.20 -0.51 4.01 3.64 2br3E1 GLY 49 HA3 0.02 0.27 0.71 -0.51 4.01 4.49 2br3E1 TYR 50 H -0.32 0.17 -0.02 -0.55 8.29 7.57 2br3E1 TYR 50 HA -0.01 0.06 0.48 -0.75 4.56 4.34 2br3E1 TYR 50 HB2 -0.02 -0.07 0.07 -0.04 3.06 3.01 2br3E1 TYR 50 HB3 -0.01 0.21 -0.17 -0.04 2.98 2.97 2br3E1 TYR 50 HD2 -0.03 0.13 -0.38 -0.04 7.15 6.84 2br3E1 TYR 50 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.71 2br3E1 SER 51 H 0.17 0.15 0.12 -0.55 8.46 8.35 2br3E1 SER 51 HA 0.04 0.01 0.37 -0.75 4.49 4.15 2br3E1 SER 51 HB2 0.08 0.06 0.15 -0.04 3.95 4.20 2br3E1 SER 51 HB3 0.13 0.06 0.12 -0.04 3.93 4.20 2br3E1 ASP 52 H 0.02 0.11 0.19 -0.55 8.40 8.17 2br3E1 ASP 52 HA -0.03 0.23 0.73 -0.75 4.63 4.81 2br3E1 ASP 52 HB2 -0.02 0.03 0.18 -0.04 2.71 2.85 2br3E1 ASP 52 HB3 -0.07 0.01 0.12 -0.04 2.70 2.72 2br3E1 PHE 53 H 0.17 -0.02 -0.40 -0.55 8.34 7.54 2br3E1 PHE 53 HA 0.00 0.04 0.19 -0.75 4.62 4.09 2br3E1 PHE 53 HB2 0.00 -0.03 0.05 -0.04 3.15 3.14 2br3E1 PHE 53 HB3 0.00 -0.03 0.06 -0.04 3.06 3.06 2br3E1 PHE 53 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 2br3E1 PHE 53 HE2 0.00 0.02 -0.21 -0.04 7.38 7.15 2br3E1 PHE 53 HZ -0.02 -0.01 -0.57 -0.04 7.32 6.68 2br3E1 SER 54 H -0.36 0.10 -0.17 -0.55 8.46 7.48 2br3E1 SER 54 HA -0.37 0.19 0.60 -0.75 4.49 4.17 2br3E1 SER 54 HB2 -1.64 -0.02 -0.16 -0.04 3.95 2.09 2br3E1 SER 54 HB3 -0.69 0.01 0.14 -0.04 3.93 3.34 2br3E1 PRO 55 HA -0.08 0.19 0.64 -0.51 4.44 4.68 2br3E1 PRO 55 HB2 -0.07 0.02 0.13 -0.04 2.28 2.32 2br3E1 PRO 55 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 2br3E1 PRO 55 HG2 -0.73 0.01 -0.11 -0.04 2.03 1.15 2br3E1 PRO 55 HG3 -0.16 0.05 -0.05 -0.04 2.03 1.83 2br3E1 PRO 55 HD2 -0.95 0.09 -0.05 -0.04 3.68 2.73 2br3E1 PRO 55 HD3 -0.29 0.15 -0.66 -0.04 3.65 2.81 2br3E1 TYR 56 H -0.14 0.12 -0.32 -0.55 8.29 7.40 2br3E1 TYR 56 HA -0.01 0.14 0.74 -0.75 4.56 4.67 2br3E1 TYR 56 HB2 -0.10 0.20 0.03 -0.04 3.06 3.15 2br3E1 TYR 56 HB3 -0.09 0.01 0.03 -0.04 2.98 2.88 2br3E1 TYR 56 HD2 -0.06 0.07 -0.03 -0.04 7.15 7.09 2br3E1 TYR 56 HE2 -0.03 0.04 0.01 -0.04 6.85 6.83 2br3E1 GLN 57 H 0.07 0.24 0.20 -0.55 8.47 8.43 2br3E1 GLN 57 HA -0.07 0.13 0.70 -0.75 4.36 4.37 2br3E1 GLN 57 HB2 -0.57 -0.05 -0.17 -0.04 2.15 1.32 2br3E1 GLN 57 HB3 -0.78 0.07 -0.33 -0.04 2.02 0.93 2br3E1 GLN 57 HG2 -0.41 0.10 -0.17 -0.04 2.40 1.87 2br3E1 GLN 57 HG3 -0.16 -0.03 -0.03 -0.04 2.39 2.14 2br3E1 GLN 57 HE21 -0.11 0.00 -0.07 -0.04 6.97 6.76 2br3E1 GLN 57 HE22 -0.07 0.06 -0.06 -0.04 7.69 7.58 2br3E1 TRP 58 H 0.05 0.84 0.11 -0.55 7.97 8.42 2br3E1 TRP 58 HA -0.04 0.11 0.75 -0.75 4.62 4.68 2br3E1 TRP 58 HB2 -0.06 -0.00 -0.13 -0.04 3.23 2.99 2br3E1 TRP 58 HB3 -0.01 0.02 0.07 -0.04 3.23 3.28 2br3E1 TRP 58 HD1 0.10 -0.02 -0.16 -0.04 7.22 7.10 2br3E1 TRP 58 HE1 0.06 0.07 -0.13 -0.04 10.20 10.16 2br3E1 TRP 58 HE3 0.08 0.05 0.08 -0.04 7.59 7.76 2br3E1 TRP 58 HZ2 0.00 0.04 -0.06 -0.04 7.44 7.38 2br3E1 TRP 58 HZ3 0.14 -0.01 0.00 -0.04 7.13 7.22 2br3E1 TRP 58 HH2 0.07 0.02 -0.03 -0.04 7.19 7.21 2br3E1 ARG 59 H -0.45 0.18 0.04 -0.55 8.46 7.68 2br3E1 ARG 59 HA -0.33 0.04 0.31 -0.75 4.34 3.61 2br3E1 ARG 59 HB2 -0.28 0.16 0.06 -0.04 1.90 1.79 2br3E1 ARG 59 HB3 -0.26 0.03 0.17 -0.04 1.80 1.70 2br3E1 ARG 59 HG2 -0.88 -0.01 0.00 -0.04 1.67 0.74 2br3E1 ARG 59 HG3 -1.63 -0.02 -0.26 -0.04 1.67 -0.29 2br3E1 ARG 59 HD2 -0.27 0.00 0.01 -0.04 3.22 2.92 2br3E1 ARG 59 HD3 -0.42 0.02 -0.03 -0.04 3.22 2.75 2br3E1 GLY 60 H -0.26 0.05 -0.20 -0.55 8.43 7.47 2br3E1 GLY 60 HA2 -0.19 -0.00 0.20 -0.51 4.01 3.51 2br3E1 GLY 60 HA3 -0.07 0.13 0.43 -0.51 4.01 4.00 2br3E1 LEU 61 H -0.10 0.31 -0.64 -0.55 8.37 7.39 2br3E1 LEU 61 HA -0.00 0.16 0.89 -0.75 4.35 4.64 2br3E1 LEU 61 HB2 0.10 0.06 0.05 -0.04 1.64 1.81 2br3E1 LEU 61 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.56 2br3E1 LEU 61 HG 0.01 0.12 -0.16 -0.04 1.64 1.57 2br3E1 LEU 61 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.92 2br3E1 LEU 61 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2br3E1 ARG 62 H 0.04 0.20 0.11 -0.55 8.46 8.26 2br3E1 ARG 62 HA 0.02 0.20 0.50 -0.75 4.34 4.31 2br3E1 ARG 62 HB2 0.10 -0.05 0.07 -0.04 1.90 1.98 2br3E1 ARG 62 HB3 0.10 0.04 -0.05 -0.04 1.80 1.85 2br3E1 ARG 62 HG2 0.28 -0.00 -0.08 -0.04 1.67 1.83 2br3E1 ARG 62 HG3 0.14 -0.06 -0.22 -0.04 1.67 1.49 2br3E1 ARG 62 HD2 0.09 0.16 -0.20 -0.04 3.22 3.23 2br3E1 ARG 62 HD3 0.14 0.03 -0.14 -0.04 3.22 3.22 2br3E1 MET 63 H 0.02 0.78 0.13 -0.55 8.47 8.85 2br3E1 MET 63 HA -0.05 -0.02 0.81 -0.75 4.52 4.51 2br3E1 MET 63 HB2 -0.03 -0.03 -0.37 -0.04 2.15 1.68 2br3E1 MET 63 HB3 -0.21 0.09 -0.18 -0.04 2.03 1.69 2br3E1 MET 63 HG2 0.01 0.05 -0.48 -0.04 2.63 2.16 2br3E1 MET 63 HG3 -0.12 0.06 -0.39 -0.04 2.56 2.07 2br3E1 MET 63 HE3 -1.30 0.04 -0.11 -0.04 2.10 0.68 2br3E1 LEU 64 H -0.04 0.06 0.07 -0.55 8.37 7.91 2br3E1 LEU 64 HA -0.05 0.21 0.58 -0.75 4.35 4.33 2br3E1 LEU 64 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.55 2br3E1 LEU 64 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2br3E1 LEU 64 HG 0.10 -0.11 -0.02 -0.04 1.64 1.57 2br3E1 LEU 64 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2br3E1 LEU 64 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 2br3E1 LYS 65 H -0.19 0.02 -0.16 -0.55 8.42 7.55 2br3E1 LYS 65 HA -0.11 0.07 0.74 -0.75 4.32 4.27 2br3E1 LYS 65 HB2 -0.48 0.03 -0.01 -0.04 1.87 1.38 2br3E1 LYS 65 HB3 -0.19 -0.02 -0.06 -0.04 1.79 1.47 2br3E1 LYS 65 HG2 -0.07 0.04 -0.12 -0.04 1.46 1.28 2br3E1 LYS 65 HG3 -0.21 -0.09 -0.03 -0.04 1.46 1.09 2br3E1 LYS 65 HD2 -0.41 0.05 -0.10 -0.04 1.69 1.19 2br3E1 LYS 65 HD3 0.08 -0.00 -0.11 -0.04 1.68 1.61 2br3E1 LYS 65 HE2 -0.12 -0.06 -0.06 -0.04 2.99 2.71 2br3E1 LYS 65 HE3 -0.07 0.06 -0.09 -0.04 2.99 2.85 2br3E1 ASP 66 H -0.14 0.06 0.11 -0.55 8.40 7.89 2br3E1 ASP 66 HA -0.59 0.24 0.43 -0.75 4.63 3.96 2br3E1 ASP 66 HB2 -0.40 0.08 0.17 -0.04 2.71 2.51 2br3E1 ASP 66 HB3 -0.05 0.16 0.10 -0.04 2.70 2.87 2br3E1 PRO 67 HA -0.29 0.11 0.26 -0.51 4.44 4.00 2br3E1 PRO 67 HB2 -0.18 0.02 0.06 -0.04 2.28 2.13 2br3E1 PRO 67 HB3 -0.16 0.09 0.09 -0.04 2.02 2.00 2br3E1 PRO 67 HG2 -0.32 0.10 0.09 -0.04 2.03 1.86 2br3E1 PRO 67 HG3 -0.50 0.09 0.10 -0.04 2.03 1.69 2br3E1 PRO 67 HD2 -0.60 0.09 0.19 -0.04 3.68 3.32 2br3E1 PRO 67 HD3 -2.05 0.18 0.22 -0.04 3.65 1.96 2br3E1 ASP 68 H -0.17 0.08 -0.25 -0.55 8.40 7.51 2br3E1 ASP 68 HA -0.07 0.16 0.49 -0.75 4.63 4.46 2br3E1 ASP 68 HB2 -0.07 -0.13 0.16 -0.04 2.71 2.63 2br3E1 ASP 68 HB3 -0.05 0.16 0.14 -0.04 2.70 2.91 2br3E1 THR 69 H -0.12 0.06 -0.07 -0.55 8.28 7.61 2br3E1 THR 69 HA -0.09 0.02 0.42 -0.75 4.39 3.99 2br3E1 THR 69 HB -0.13 0.19 -0.00 -0.04 4.32 4.34 2br3E1 THR 69 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 2br3E1 GLN 70 H -0.21 0.39 -0.43 -0.55 8.47 7.67 2br3E1 GLN 70 HA -0.19 0.02 0.32 -0.75 4.36 3.74 2br3E1 GLN 70 HB2 -0.21 0.14 0.06 -0.04 2.15 2.10 2br3E1 GLN 70 HB3 -0.09 0.01 -0.07 -0.04 2.02 1.84 2br3E1 GLN 70 HG2 -1.67 -0.04 -0.11 -0.04 2.40 0.53 2br3E1 GLN 70 HG3 -0.62 0.06 -0.29 -0.04 2.39 1.50 2br3E1 GLN 70 HE21 -0.33 -0.03 -0.11 -0.04 6.97 6.45 2br3E1 GLN 70 HE22 -0.49 0.36 -0.22 -0.04 7.69 7.29 2br3E1 ALA 71 H -0.03 0.50 -0.09 -0.55 8.40 8.23 2br3E1 ALA 71 HA 0.07 0.04 0.46 -0.75 4.34 4.16 2br3E1 ALA 71 HB3 -0.01 0.05 0.15 -0.04 1.41 1.55 2br3E1 VAL 72 H -0.01 0.40 -0.17 -0.55 8.24 7.91 2br3E1 VAL 72 HA -0.01 0.06 0.40 -0.75 4.13 3.82 2br3E1 VAL 72 HB -0.20 0.05 0.11 -0.04 2.12 2.04 2br3E1 VAL 72 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.55 2br3E1 VAL 72 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 2br3E1 TYR 73 H 0.12 0.52 -0.18 -0.55 8.29 8.20 2br3E1 TYR 73 HA -0.05 0.01 0.39 -0.75 4.56 4.15 2br3E1 TYR 73 HB2 0.33 0.11 0.09 -0.04 3.06 3.54 2br3E1 TYR 73 HB3 0.37 0.01 -0.05 -0.04 2.98 3.27 2br3E1 TYR 73 HD2 0.04 0.04 -0.09 -0.04 7.15 7.11 2br3E1 TYR 73 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2br3E1 HIS 74 H 0.29 0.44 -0.30 -0.55 8.41 8.29 2br3E1 HIS 74 HA 0.01 0.07 0.50 -0.75 4.63 4.45 2br3E1 HIS 74 HB2 0.10 0.03 0.09 -0.04 3.26 3.44 2br3E1 HIS 74 HB3 0.05 0.13 0.18 -0.04 3.20 3.52 2br3E1 HIS 74 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.82 2br3E1 HIS 74 HE1 -0.41 0.01 -0.07 -0.04 7.75 7.24 2br3E1 ASP 75 H 0.19 0.49 -0.05 -0.55 8.40 8.48 2br3E1 ASP 75 HA 0.34 0.06 0.40 -0.75 4.63 4.67 2br3E1 ASP 75 HB2 0.12 0.10 0.12 -0.04 2.71 3.01 2br3E1 ASP 75 HB3 0.29 -0.03 0.02 -0.04 2.70 2.94 2br3E1 MET 76 H -0.13 0.37 -0.31 -0.55 8.47 7.85 2br3E1 MET 76 HA -0.11 0.03 0.39 -0.75 4.52 4.08 2br3E1 MET 76 HB2 -0.93 0.01 0.07 -0.04 2.15 1.26 2br3E1 MET 76 HB3 -0.23 0.06 0.09 -0.04 2.03 1.90 2br3E1 MET 76 HG2 -0.30 0.03 -0.12 -0.04 2.63 2.21 2br3E1 MET 76 HG3 -0.64 -0.03 0.01 -0.04 2.56 1.86 2br3E1 MET 76 HE3 -0.64 -0.03 -0.08 -0.04 2.10 1.31 2br3E1 LEU 77 H 0.01 0.41 -0.32 -0.55 8.37 7.92 2br3E1 LEU 77 HA -0.01 0.03 0.51 -0.75 4.35 4.13 2br3E1 LEU 77 HB2 -0.07 0.16 0.22 -0.04 1.64 1.91 2br3E1 LEU 77 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.49 2br3E1 LEU 77 HG -0.04 0.02 -0.00 -0.04 1.64 1.57 2br3E1 LEU 77 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 2br3E1 LEU 77 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2br3E1 TRP 78 H 0.18 0.45 -0.17 -0.55 7.97 7.87 2br3E1 TRP 78 HA -0.07 0.10 0.45 -0.75 4.62 4.35 2br3E1 TRP 78 HB2 -0.13 0.02 0.09 -0.04 3.23 3.16 2br3E1 TRP 78 HB3 0.04 0.03 0.10 -0.04 3.23 3.36 2br3E1 TRP 78 HD1 0.07 -0.03 -0.09 -0.04 7.22 7.13 2br3E1 TRP 78 HE1 0.05 -0.05 -0.01 -0.04 10.20 10.14 2br3E1 TRP 78 HE3 -0.08 0.01 0.02 -0.04 7.59 7.49 2br3E1 TRP 78 HZ2 0.03 -0.05 0.01 -0.04 7.44 7.38 2br3E1 TRP 78 HZ3 -0.02 0.12 0.08 -0.04 7.13 7.27 2br3E1 TRP 78 HH2 0.01 -0.00 0.03 -0.04 7.19 7.18 2br3E1 GLU 79 H 0.13 0.22 -0.36 -0.55 8.60 8.05 2br3E1 GLU 79 HA -0.05 0.08 0.53 -0.75 4.29 4.10 2br3E1 GLU 79 HB2 0.19 -0.04 0.06 -0.04 2.09 2.27 2br3E1 GLU 79 HB3 0.17 0.01 0.16 -0.04 1.99 2.29 2br3E1 GLU 79 HG2 0.13 0.05 -0.32 -0.04 2.34 2.15 2br3E1 GLU 79 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.34 2br3E1 LEU 80 H 0.04 0.39 -0.03 -0.55 8.37 8.23 2br3E1 LEU 80 HA 0.05 0.05 0.41 -0.75 4.35 4.11 2br3E1 LEU 80 HB2 0.11 0.05 0.16 -0.04 1.64 1.91 2br3E1 LEU 80 HB3 0.06 0.01 -0.05 -0.04 1.64 1.62 2br3E1 LEU 80 HG 0.35 -0.02 0.04 -0.04 1.64 1.97 2br3E1 LEU 80 HD13 0.19 -0.03 -0.10 -0.04 0.93 0.95 2br3E1 LEU 80 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 2br3E1 ARG 81 H -0.04 0.27 -0.20 -0.55 8.46 7.94 2br3E1 ARG 81 HA -0.06 0.12 0.29 -0.75 4.34 3.94 2br3E1 ARG 81 HB2 -0.08 0.07 -0.00 -0.04 1.90 1.85 2br3E1 ARG 81 HB3 -0.09 -0.05 0.08 -0.04 1.80 1.70 2br3E1 ARG 81 HG2 -0.27 0.06 -0.07 -0.04 1.67 1.35 2br3E1 ARG 81 HG3 -0.21 0.05 -0.46 -0.04 1.67 1.01 2br3E1 ARG 81 HD2 -0.38 -0.01 -0.03 -0.04 3.22 2.76 2br3E1 ARG 81 HD3 -0.17 -0.06 -0.06 -0.04 3.22 2.89 2br3E1 PRO 82 HA 0.02 0.04 0.22 -0.51 4.44 4.20 2br3E1 PRO 82 HB2 -0.03 0.08 -0.19 -0.04 2.28 2.10 2br3E1 PRO 82 HB3 0.02 -0.08 -0.19 -0.04 2.02 1.73 2br3E1 PRO 82 HG2 -0.05 0.03 -0.07 -0.04 2.03 1.89 2br3E1 PRO 82 HG3 -0.04 -0.06 -0.06 -0.04 2.03 1.82 2br3E1 PRO 82 HD2 -0.03 0.16 0.15 -0.04 3.68 3.91 2br3E1 PRO 82 HD3 -0.01 0.02 0.02 -0.04 3.65 3.64 2br3E1 ARG 83 H 0.00 0.27 0.12 -0.55 8.46 8.30 2br3E1 ARG 83 HA -0.02 0.31 0.79 -0.75 4.34 4.67 2br3E1 ARG 83 HB2 -0.02 0.03 -0.49 -0.04 1.90 1.38 2br3E1 ARG 83 HB3 -0.02 -0.17 -0.04 -0.04 1.80 1.53 2br3E1 ARG 83 HG2 0.01 0.08 -0.14 -0.04 1.67 1.58 2br3E1 ARG 83 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 2br3E1 ARG 83 HD2 -0.01 0.14 -0.01 -0.04 3.22 3.29 2br3E1 ARG 83 HD3 -0.01 -0.09 0.04 -0.04 3.22 3.13 2br3E1 THR 84 H -0.03 0.44 0.20 -0.55 8.28 8.34 2br3E1 THR 84 HA -0.05 0.31 0.89 -0.75 4.39 4.78 2br3E1 THR 84 HB -0.05 -0.06 0.08 -0.04 4.32 4.25 2br3E1 THR 84 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.03 2br3E1 ILE 85 H -0.10 0.64 0.29 -0.55 8.25 8.53 2br3E1 ILE 85 HA -0.16 0.15 0.88 -0.75 4.18 4.29 2br3E1 ILE 85 HB -0.31 -0.02 0.13 -0.04 1.89 1.65 2br3E1 ILE 85 HG12 -0.28 -0.02 -0.01 -0.04 1.49 1.14 2br3E1 ILE 85 HG13 -0.17 0.03 -0.50 -0.04 1.21 0.53 2br3E1 ILE 85 HG23 -0.92 -0.03 -0.13 -0.04 0.93 -0.19 2br3E1 ILE 85 HD13 -0.34 0.00 -0.12 -0.04 0.88 0.39 2br3E1 VAL 86 H -0.12 0.58 0.30 -0.55 8.24 8.45 2br3E1 VAL 86 HA -0.12 0.25 1.09 -0.75 4.13 4.60 2br3E1 VAL 86 HB -0.10 -0.06 0.18 -0.04 2.12 2.09 2br3E1 VAL 86 HG13 -0.17 -0.02 -0.19 -0.04 0.97 0.55 2br3E1 VAL 86 HG23 0.09 0.01 -0.10 -0.04 0.95 0.90 2br3E1 GLU 87 H -0.15 0.85 0.44 -0.55 8.60 9.20 2br3E1 GLU 87 HA -0.23 0.10 0.94 -0.75 4.29 4.35 2br3E1 GLU 87 HB2 -0.06 0.07 0.15 -0.04 2.09 2.22 2br3E1 GLU 87 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.93 2br3E1 GLU 87 HG2 -0.12 0.04 -0.14 -0.04 2.34 2.09 2br3E1 GLU 87 HG3 0.11 -0.07 -0.12 -0.04 2.34 2.22 2br3E1 LEU 88 H -0.25 0.72 0.41 -0.55 8.37 8.70 2br3E1 LEU 88 HA -0.09 0.09 0.84 -0.75 4.35 4.43 2br3E1 LEU 88 HB2 -0.37 0.14 0.15 -0.04 1.64 1.52 2br3E1 LEU 88 HB3 -0.10 -0.30 0.41 -0.04 1.64 1.61 2br3E1 LEU 88 HG 0.26 0.09 -0.01 -0.04 1.64 1.93 2br3E1 LEU 88 HD13 0.27 -0.03 0.00 -0.04 0.93 1.13 2br3E1 LEU 88 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.91 2br3E1 GLY 89 H -0.02 0.65 0.31 -0.55 8.43 8.82 2br3E1 GLY 89 HA2 0.01 -0.11 0.51 -0.51 4.01 3.91 2br3E1 GLY 89 HA3 -0.01 0.16 0.66 -0.51 4.01 4.31 2br3E1 VAL 90 H 0.06 -0.01 0.13 -0.55 8.24 7.86 2br3E1 VAL 90 HA 0.05 0.22 0.77 -0.75 4.13 4.42 2br3E1 VAL 90 HB 0.04 -0.04 -0.04 -0.04 2.12 2.04 2br3E1 VAL 90 HG13 0.03 0.04 -0.32 -0.04 0.97 0.68 2br3E1 VAL 90 HG23 0.02 0.04 -0.28 -0.04 0.95 0.68 2br3E1 TYR 91 H 0.14 0.02 0.13 -0.55 8.29 8.03 2br3E1 TYR 91 HA 0.04 0.07 0.34 -0.75 4.56 4.25 2br3E1 TYR 91 HB2 0.04 0.03 -0.04 -0.04 3.06 3.05 2br3E1 TYR 91 HB3 0.03 0.03 0.26 -0.04 2.98 3.26 2br3E1 TYR 91 HD2 0.05 -0.09 0.05 -0.04 7.15 7.12 2br3E1 TYR 91 HE2 0.08 0.07 -0.06 -0.04 6.85 6.90 2br3E1 ASN 92 H 0.05 0.16 0.21 -0.55 8.53 8.40 2br3E1 ASN 92 HA -0.25 0.31 0.28 -0.75 4.76 4.36 2br3E1 ASN 92 HB2 -0.17 0.17 0.13 -0.04 2.88 2.97 2br3E1 ASN 92 HB3 -0.52 0.02 0.09 -0.04 2.79 2.35 2br3E1 ASN 92 HD21 0.04 0.22 0.10 -0.04 7.03 7.35 2br3E1 ASN 92 HD22 -0.01 0.13 0.12 -0.04 7.74 7.94 2br3E1 GLY 93 H 0.04 0.29 -0.13 -0.55 8.43 8.08 2br3E1 GLY 93 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 2br3E1 GLY 93 HA3 0.02 0.17 0.62 -0.51 4.01 4.31 2br3E1 GLY 94 H 0.05 0.09 -0.12 -0.55 8.43 7.91 2br3E1 GLY 94 HA2 0.10 0.13 0.28 -0.51 4.01 4.00 2br3E1 GLY 94 HA3 0.05 0.41 0.34 -0.51 4.01 4.30 2br3E1 SER 95 H 0.02 0.06 -0.09 -0.55 8.46 7.91 2br3E1 SER 95 HA -0.13 0.10 0.43 -0.75 4.49 4.13 2br3E1 SER 95 HB2 0.09 0.04 -0.04 -0.04 3.95 4.00 2br3E1 SER 95 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 2br3E1 LEU 96 H 0.10 0.00 -0.33 -0.55 8.37 7.59 2br3E1 LEU 96 HA 0.20 0.07 0.33 -0.75 4.35 4.19 2br3E1 LEU 96 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 2br3E1 LEU 96 HB3 0.07 0.11 -0.08 -0.04 1.64 1.70 2br3E1 LEU 96 HG 0.04 0.06 -0.15 -0.04 1.64 1.56 2br3E1 LEU 96 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2br3E1 LEU 96 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.80 2br3E1 ALA 97 H 0.11 0.50 -0.07 -0.55 8.40 8.40 2br3E1 ALA 97 HA 0.12 0.09 0.40 -0.75 4.34 4.19 2br3E1 ALA 97 HB3 0.22 0.03 0.06 -0.04 1.41 1.68 2br3E1 TRP 98 H 0.15 0.40 -0.28 -0.55 7.97 7.70 2br3E1 TRP 98 HA -0.74 0.02 0.38 -0.75 4.62 3.53 2br3E1 TRP 98 HB2 -0.65 0.06 0.09 -0.04 3.23 2.69 2br3E1 TRP 98 HB3 -0.58 0.04 0.17 -0.04 3.23 2.81 2br3E1 TRP 98 HD1 -3.25 -0.01 -0.02 -0.04 7.22 3.90 2br3E1 TRP 98 HE1 -0.89 0.00 -0.06 -0.04 10.20 9.21 2br3E1 TRP 98 HE3 -1.42 0.05 -0.08 -0.04 7.59 6.10 2br3E1 TRP 98 HZ2 -0.24 0.02 -0.07 -0.04 7.44 7.11 2br3E1 TRP 98 HZ3 -1.02 -0.02 -0.10 -0.04 7.13 5.94 2br3E1 TRP 98 HH2 -0.11 0.06 -0.03 -0.04 7.19 7.07 2br3E1 PHE 99 H 0.03 0.68 -0.08 -0.55 8.34 8.41 2br3E1 PHE 99 HA -0.56 -0.02 0.32 -0.75 4.62 3.61 2br3E1 PHE 99 HB2 -0.07 0.13 0.16 -0.04 3.15 3.33 2br3E1 PHE 99 HB3 -0.14 0.02 -0.08 -0.04 3.06 2.81 2br3E1 PHE 99 HD2 -0.17 0.01 -0.13 -0.04 7.28 6.95 2br3E1 PHE 99 HE2 -0.24 -0.04 -0.10 -0.04 7.38 6.96 2br3E1 PHE 99 HZ -1.13 -0.06 -0.09 -0.04 7.32 6.00 2br3E1 ARG 100 H 0.05 0.51 -0.15 -0.55 8.46 8.32 2br3E1 ARG 100 HA -0.01 0.09 0.40 -0.75 4.34 4.06 2br3E1 ARG 100 HB2 0.03 0.00 0.07 -0.04 1.90 1.96 2br3E1 ARG 100 HB3 0.05 0.01 0.11 -0.04 1.80 1.92 2br3E1 ARG 100 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 2br3E1 ARG 100 HG3 0.02 0.18 -0.08 -0.04 1.67 1.75 2br3E1 ARG 100 HD2 0.02 -0.11 -0.39 -0.04 3.22 2.70 2br3E1 ARG 100 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 2br3E1 ASP 101 H -0.00 0.61 -0.07 -0.55 8.40 8.39 2br3E1 ASP 101 HA 0.05 0.00 0.40 -0.75 4.63 4.33 2br3E1 ASP 101 HB2 0.16 0.12 0.18 -0.04 2.71 3.12 2br3E1 ASP 101 HB3 0.30 -0.09 -0.00 -0.04 2.70 2.87 2br3E1 LEU 102 H -0.38 0.52 -0.27 -0.55 8.37 7.68 2br3E1 LEU 102 HA -0.23 -0.00 0.40 -0.75 4.35 3.77 2br3E1 LEU 102 HB2 -1.17 0.20 0.09 -0.04 1.64 0.72 2br3E1 LEU 102 HB3 -0.61 0.04 -0.00 -0.04 1.64 1.02 2br3E1 LEU 102 HG -0.36 0.00 -0.01 -0.04 1.64 1.23 2br3E1 LEU 102 HD13 -0.38 -0.02 -0.03 -0.04 0.93 0.46 2br3E1 LEU 102 HD23 -0.94 -0.02 -0.08 -0.04 0.89 -0.18 2br3E1 THR 103 H -0.17 0.56 -0.04 -0.55 8.28 8.08 2br3E1 THR 103 HA -0.06 0.00 0.52 -0.75 4.39 4.10 2br3E1 THR 103 HB -0.04 0.15 -0.02 -0.04 4.32 4.37 2br3E1 THR 103 HG23 -0.07 -0.00 -0.03 -0.04 1.22 1.08 2br3E1 LYS 104 H -0.04 0.57 -0.14 -0.55 8.42 8.26 2br3E1 LYS 104 HA 0.00 0.04 0.44 -0.75 4.32 4.05 2br3E1 LYS 104 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 2br3E1 LYS 104 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 2br3E1 LYS 104 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2br3E1 LYS 104 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 2br3E1 LYS 104 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 2br3E1 LYS 104 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 2br3E1 LYS 104 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2br3E1 LYS 104 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2br3E1 ILE 105 H -0.01 0.43 -0.21 -0.55 8.25 7.90 2br3E1 ILE 105 HA 0.03 -0.01 0.33 -0.75 4.18 3.77 2br3E1 ILE 105 HB -0.01 0.13 0.16 -0.04 1.89 2.12 2br3E1 ILE 105 HG12 0.05 -0.09 0.04 -0.04 1.49 1.45 2br3E1 ILE 105 HG13 0.04 0.20 0.12 -0.04 1.21 1.54 2br3E1 ILE 105 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.84 2br3E1 ILE 105 HD13 0.12 -0.05 -0.05 -0.04 0.88 0.86 2br3E1 MET 106 H 0.02 0.32 -0.41 -0.55 8.47 7.85 2br3E1 MET 106 HA 0.20 0.04 0.54 -0.75 4.52 4.55 2br3E1 MET 106 HB2 0.07 0.07 0.10 -0.04 2.15 2.36 2br3E1 MET 106 HB3 0.31 -0.02 0.06 -0.04 2.03 2.33 2br3E1 MET 106 HG2 0.15 -0.07 -0.02 -0.04 2.63 2.65 2br3E1 MET 106 HG3 -0.02 0.15 0.02 -0.04 2.56 2.67 2br3E1 MET 106 HE3 -0.63 -0.01 -0.03 -0.04 2.10 1.39 2br3E1 GLY 107 H 0.04 0.39 -0.42 -0.55 8.43 7.90 2br3E1 GLY 107 HA2 0.03 -0.00 0.26 -0.51 4.01 3.78 2br3E1 GLY 107 HA3 0.05 0.01 0.51 -0.51 4.01 4.07 2br3E1 ILE 108 H 0.01 0.45 -0.12 -0.55 8.25 8.04 2br3E1 ILE 108 HA -0.02 0.09 0.72 -0.75 4.18 4.22 2br3E1 ILE 108 HB -0.02 -0.08 0.04 -0.04 1.89 1.79 2br3E1 ILE 108 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 2br3E1 ILE 108 HG13 -0.02 0.02 -0.30 -0.04 1.21 0.87 2br3E1 ILE 108 HG23 -0.04 -0.01 -0.38 -0.04 0.93 0.47 2br3E1 ILE 108 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2br3E1 ASP 109 H -0.02 0.16 0.05 -0.55 8.40 8.05 2br3E1 ASP 109 HA -0.01 0.03 0.57 -0.75 4.63 4.47 2br3E1 ASP 109 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 2br3E1 ASP 109 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2br3E1 CYS 110 H -0.02 0.21 0.12 -0.55 8.50 8.27 2br3E1 CYS 110 HA -0.03 0.31 0.89 -0.75 4.58 5.00 2br3E1 CYS 110 HB2 -0.04 0.14 -0.45 -0.04 2.97 2.58 2br3E1 CYS 110 HB3 -0.04 -0.09 -0.09 -0.04 2.97 2.71 2br3E1 GLN 111 H -0.03 0.56 0.28 -0.55 8.47 8.74 2br3E1 GLN 111 HA -0.01 0.18 0.93 -0.75 4.36 4.71 2br3E1 GLN 111 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 2br3E1 GLN 111 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.93 2br3E1 GLN 111 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 2br3E1 GLN 111 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 2br3E1 GLN 111 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.83 2br3E1 GLN 111 HE22 -0.00 0.03 -0.14 -0.04 7.69 7.53 2br3E1 VAL 112 H -0.01 0.67 0.29 -0.55 8.24 8.64 2br3E1 VAL 112 HA -0.07 0.20 1.00 -0.75 4.13 4.51 2br3E1 VAL 112 HB 0.01 0.03 0.25 -0.04 2.12 2.37 2br3E1 VAL 112 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 2br3E1 VAL 112 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 2br3E1 ILE 113 H -0.06 0.75 0.44 -0.55 8.25 8.84 2br3E1 ILE 113 HA 0.03 0.23 1.11 -0.75 4.18 4.79 2br3E1 ILE 113 HB 0.00 -0.07 0.11 -0.04 1.89 1.89 2br3E1 ILE 113 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 2br3E1 ILE 113 HG13 0.01 -0.04 -0.49 -0.04 1.21 0.65 2br3E1 ILE 113 HG23 0.11 0.00 -0.13 -0.04 0.93 0.87 2br3E1 ILE 113 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 2br3E1 GLY 114 H 0.03 0.67 0.36 -0.55 8.43 8.94 2br3E1 GLY 114 HA2 -0.03 0.27 1.05 -0.51 4.01 4.79 2br3E1 GLY 114 HA3 0.01 -0.07 0.30 -0.51 4.01 3.74 2br3E1 ILE 115 H -0.03 0.53 0.32 -0.55 8.25 8.51 2br3E1 ILE 115 HA 0.01 0.36 1.00 -0.75 4.18 4.80 2br3E1 ILE 115 HB -0.06 -0.10 0.15 -0.04 1.89 1.84 2br3E1 ILE 115 HG12 -0.07 0.07 -0.17 -0.04 1.49 1.29 2br3E1 ILE 115 HG13 -0.03 -0.05 -0.40 -0.04 1.21 0.68 2br3E1 ILE 115 HG23 -0.17 0.00 -0.21 -0.04 0.93 0.51 2br3E1 ILE 115 HD13 -0.10 0.00 -0.15 -0.04 0.88 0.59 2br3E1 ASP 116 H -0.00 0.64 0.32 -0.55 8.40 8.81 2br3E1 ASP 116 HA 0.00 0.02 0.57 -0.75 4.63 4.47 2br3E1 ASP 116 HB2 0.02 0.02 -0.25 -0.04 2.71 2.46 2br3E1 ASP 116 HB3 0.02 0.03 -0.24 -0.04 2.70 2.48 2br3E1 ARG 117 H 0.02 0.08 0.21 -0.55 8.46 8.22 2br3E1 ARG 117 HA 0.00 0.07 0.43 -0.75 4.34 4.09 2br3E1 ARG 117 HB2 0.02 -0.08 0.21 -0.04 1.90 2.01 2br3E1 ARG 117 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 2br3E1 ARG 117 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2br3E1 ARG 117 HG3 0.02 -0.08 0.06 -0.04 1.67 1.62 2br3E1 ARG 117 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2br3E1 ARG 117 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2br3E1 ASP 118 H 0.03 0.07 -0.12 -0.55 8.40 7.83 2br3E1 ASP 118 HA 0.02 0.20 0.84 -0.75 4.63 4.93 2br3E1 ASP 118 HB2 0.03 0.09 -0.09 -0.04 2.71 2.70 2br3E1 ASP 118 HB3 0.04 -0.02 0.15 -0.04 2.70 2.84 2br3E1 LEU 119 H 0.01 0.28 0.03 -0.55 8.37 8.14 2br3E1 LEU 119 HA 0.01 0.13 0.76 -0.75 4.35 4.50 2br3E1 LEU 119 HB2 -0.00 0.06 0.02 -0.04 1.64 1.67 2br3E1 LEU 119 HB3 -0.00 0.06 0.12 -0.04 1.64 1.77 2br3E1 LEU 119 HG 0.01 -0.07 -0.22 -0.04 1.64 1.31 2br3E1 LEU 119 HD13 -0.01 0.04 -0.30 -0.04 0.93 0.62 2br3E1 LEU 119 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 2br3E1 SER 120 H 0.01 0.04 -0.29 -0.55 8.46 7.68 2br3E1 SER 120 HA -0.01 0.18 0.49 -0.75 4.49 4.40 2br3E1 SER 120 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2br3E1 SER 120 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2br3E1 ARG 121 H -0.01 0.01 -0.25 -0.55 8.46 7.65 2br3E1 ARG 121 HA -0.06 0.11 0.39 -0.75 4.34 4.03 2br3E1 ARG 121 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.81 2br3E1 ARG 121 HB3 -0.36 -0.01 -0.24 -0.04 1.80 1.15 2br3E1 ARG 121 HG2 -0.01 0.00 -0.05 -0.04 1.67 1.57 2br3E1 ARG 121 HG3 -0.02 0.06 -0.03 -0.04 1.67 1.64 2br3E1 ARG 121 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 2br3E1 ARG 121 HD3 0.09 -0.04 0.01 -0.04 3.22 3.24 2br3E1 CYS 122 H -0.04 0.02 -0.48 -0.55 8.50 7.45 2br3E1 CYS 122 HA -0.07 -0.06 0.17 -0.75 4.58 3.86 2br3E1 CYS 122 HB2 -0.02 -0.08 0.00 -0.04 2.97 2.83 2br3E1 CYS 122 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 2br3E1 GLN 123 H -0.03 0.44 0.28 -0.55 8.47 8.61 2br3E1 GLN 123 HA -0.03 0.20 0.75 -0.75 4.36 4.53 2br3E1 GLN 123 HB2 -0.03 0.01 0.10 -0.04 2.15 2.18 2br3E1 GLN 123 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 2br3E1 GLN 123 HG2 -0.11 0.20 -0.09 -0.04 2.40 2.36 2br3E1 GLN 123 HG3 -0.08 0.04 -0.13 -0.04 2.39 2.18 2br3E1 GLN 123 HE21 -0.04 -0.12 -0.07 -0.04 6.97 6.70 2br3E1 GLN 123 HE22 -0.07 0.49 -0.24 -0.04 7.69 7.83 2br3E1 ILE 124 H -0.00 -0.02 -0.00 -0.55 8.25 7.68 2br3E1 ILE 124 HA 0.02 0.13 0.45 -0.75 4.18 4.02 2br3E1 ILE 124 HB 0.01 -0.07 0.01 -0.04 1.89 1.80 2br3E1 ILE 124 HG12 0.05 0.07 0.01 -0.04 1.49 1.58 2br3E1 ILE 124 HG13 0.02 -0.09 0.09 -0.04 1.21 1.19 2br3E1 ILE 124 HG23 0.03 0.06 -0.17 -0.04 0.93 0.81 2br3E1 ILE 124 HD13 0.04 0.01 0.03 -0.04 0.88 0.92 2br3E1 PRO 125 HA -0.00 0.04 0.56 -0.51 4.44 4.54 2br3E1 PRO 125 HB2 0.00 -0.05 -0.00 -0.04 2.28 2.18 2br3E1 PRO 125 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2br3E1 PRO 125 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 2br3E1 PRO 125 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2br3E1 PRO 125 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2br3E1 PRO 125 HD3 0.00 0.35 0.32 -0.04 3.65 4.29 2br3E1 ALA 126 H -0.00 0.15 0.14 -0.55 8.40 8.15 2br3E1 ALA 126 HA -0.00 0.13 0.25 -0.75 4.34 3.96 2br3E1 ALA 126 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 2br3E1 SER 127 H -0.00 0.06 -0.32 -0.55 8.46 7.66 2br3E1 SER 127 HA 0.00 0.11 0.53 -0.75 4.49 4.37 2br3E1 SER 127 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 2br3E1 SER 127 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 2br3E1 ASP 128 H 0.01 0.37 -0.75 -0.55 8.40 7.47 2br3E1 ASP 128 HA 0.01 0.11 0.74 -0.75 4.63 4.75 2br3E1 ASP 128 HB2 0.01 -0.06 -0.23 -0.04 2.71 2.39 2br3E1 ASP 128 HB3 0.02 0.14 0.05 -0.04 2.70 2.87 2br3E1 MET 129 H 0.01 0.18 -0.08 -0.55 8.47 8.03 2br3E1 MET 129 HA 0.02 0.19 0.70 -0.75 4.52 4.68 2br3E1 MET 129 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 2br3E1 MET 129 HB3 0.00 0.04 0.17 -0.04 2.03 2.20 2br3E1 MET 129 HG2 0.01 -0.03 -0.20 -0.04 2.63 2.37 2br3E1 MET 129 HG3 -0.00 -0.03 -0.00 -0.04 2.56 2.48 2br3E1 MET 129 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 2br3E1 GLU 130 H 0.01 0.06 -0.14 -0.55 8.60 7.99 2br3E1 GLU 130 HA 0.01 -0.02 0.40 -0.75 4.29 3.91 2br3E1 GLU 130 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2br3E1 GLU 130 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2br3E1 GLU 130 HG2 0.01 0.06 -0.19 -0.04 2.34 2.18 2br3E1 GLU 130 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.21 2br3E1 ASN 131 H 0.00 0.07 0.23 -0.55 8.53 8.29 2br3E1 ASN 131 HA 0.00 -0.04 0.38 -0.75 4.76 4.35 2br3E1 ASN 131 HB2 0.00 0.21 0.18 -0.04 2.88 3.23 2br3E1 ASN 131 HB3 -0.00 0.10 0.39 -0.04 2.79 3.23 2br3E1 ASN 131 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 2br3E1 ASN 131 HD22 0.00 0.10 -0.04 -0.04 7.74 7.76 2br3E1 ILE 132 H 0.01 0.56 -0.01 -0.55 8.25 8.26 2br3E1 ILE 132 HA 0.01 0.29 0.85 -0.75 4.18 4.57 2br3E1 ILE 132 HB 0.02 0.00 0.07 -0.04 1.89 1.93 2br3E1 ILE 132 HG12 0.03 0.05 -0.10 -0.04 1.49 1.42 2br3E1 ILE 132 HG13 0.03 0.15 -0.57 -0.04 1.21 0.77 2br3E1 ILE 132 HG23 0.02 -0.05 -0.17 -0.04 0.93 0.69 2br3E1 ILE 132 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 2br3E1 THR 133 H 0.01 0.61 0.34 -0.55 8.28 8.70 2br3E1 THR 133 HA -0.03 0.15 1.00 -0.75 4.39 4.76 2br3E1 THR 133 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 2br3E1 THR 133 HG23 -0.08 0.01 -0.11 -0.04 1.22 1.00 2br3E1 LEU 134 H -0.05 0.18 0.15 -0.55 8.37 8.10 2br3E1 LEU 134 HA 0.01 0.26 1.00 -0.75 4.35 4.86 2br3E1 LEU 134 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 2br3E1 LEU 134 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.48 2br3E1 LEU 134 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 2br3E1 LEU 134 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2br3E1 LEU 134 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 2br3E1 HIS 135 H 0.09 0.68 0.37 -0.55 8.41 9.00 2br3E1 HIS 135 HA -0.03 0.15 0.78 -0.75 4.63 4.77 2br3E1 HIS 135 HB2 -0.06 -0.03 0.09 -0.04 3.26 3.22 2br3E1 HIS 135 HB3 -0.07 0.04 -0.10 -0.04 3.20 3.02 2br3E1 HIS 135 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.90 2br3E1 HIS 135 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2br3E1 GLN 136 H -0.01 0.18 0.08 -0.55 8.47 8.17 2br3E1 GLN 136 HA 0.00 0.19 0.80 -0.75 4.36 4.60 2br3E1 GLN 136 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.12 2br3E1 GLN 136 HB3 -0.01 0.01 0.14 -0.04 2.02 2.11 2br3E1 GLN 136 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 2br3E1 GLN 136 HG3 -0.01 0.03 -0.09 -0.04 2.39 2.28 2br3E1 GLN 136 HE21 0.00 -0.14 0.16 -0.04 6.97 6.95 2br3E1 GLN 136 HE22 0.00 -0.03 0.10 -0.04 7.69 7.71 2br3E1 GLY 137 H -0.01 0.55 0.20 -0.55 8.43 8.62 2br3E1 GLY 137 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 2br3E1 GLY 137 HA3 -0.07 0.13 0.22 -0.51 4.01 3.78 2br3E1 ASP 138 H -0.03 0.17 0.08 -0.55 8.40 8.07 2br3E1 ASP 138 HA 0.00 -0.01 0.57 -0.75 4.63 4.43 2br3E1 ASP 138 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 2br3E1 ASP 138 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 2br3E1 CYS 139 H 0.03 0.08 0.16 -0.55 8.50 8.21 2br3E1 CYS 139 HA 0.05 0.15 0.33 -0.75 4.58 4.35 2br3E1 CYS 139 HB2 0.08 0.02 0.05 -0.04 2.97 3.08 2br3E1 CYS 139 HB3 0.07 -0.05 0.14 -0.04 2.97 3.10 2br3E1 SER 140 H 0.07 0.04 -0.16 -0.55 8.46 7.87 2br3E1 SER 140 HA 0.11 0.16 0.35 -0.75 4.49 4.36 2br3E1 SER 140 HB2 0.07 0.03 0.11 -0.04 3.95 4.11 2br3E1 SER 140 HB3 0.09 -0.04 -0.08 -0.04 3.93 3.85 2br3E1 ASP 141 H 0.16 0.68 -0.35 -0.55 8.40 8.34 2br3E1 ASP 141 HA 0.05 0.07 0.66 -0.75 4.63 4.66 2br3E1 ASP 141 HB2 0.03 0.04 -0.42 -0.04 2.71 2.32 2br3E1 ASP 141 HB3 0.00 0.15 -0.02 -0.04 2.70 2.79 2br3E1 LEU 142 H 0.04 0.21 0.09 -0.55 8.37 8.17 2br3E1 LEU 142 HA 0.06 0.11 0.35 -0.75 4.35 4.11 2br3E1 LEU 142 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 2br3E1 LEU 142 HB3 -0.03 0.08 0.00 -0.04 1.64 1.65 2br3E1 LEU 142 HG 0.01 -0.07 -0.04 -0.04 1.64 1.50 2br3E1 LEU 142 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 2br3E1 LEU 142 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.75 2br3E1 THR 143 H -0.01 0.01 -0.42 -0.55 8.28 7.32 2br3E1 THR 143 HA -0.14 0.11 0.40 -0.75 4.39 4.00 2br3E1 THR 143 HB 0.02 -0.02 -0.01 -0.04 4.32 4.26 2br3E1 THR 143 HG23 0.14 0.03 -0.08 -0.04 1.22 1.27 2br3E1 THR 144 H -0.10 0.29 -0.20 -0.55 8.28 7.72 2br3E1 THR 144 HA -0.11 0.05 0.24 -0.75 4.39 3.82 2br3E1 THR 144 HB -0.83 0.06 0.00 -0.04 4.32 3.51 2br3E1 THR 144 HG23 -0.39 -0.01 -0.24 -0.04 1.22 0.54 2br3E1 PHE 145 H -0.24 0.18 -0.37 -0.55 8.34 7.36 2br3E1 PHE 145 HA -0.27 0.11 0.53 -0.75 4.62 4.23 2br3E1 PHE 145 HB2 -1.84 0.06 -0.01 -0.04 3.15 1.32 2br3E1 PHE 145 HB3 -1.79 0.04 -0.01 -0.04 3.06 1.26 2br3E1 PHE 145 HD2 -0.28 0.03 -0.02 -0.04 7.28 6.97 2br3E1 PHE 145 HE2 0.05 0.05 -0.04 -0.04 7.38 7.40 2br3E1 PHE 145 HZ 0.02 -0.08 -0.00 -0.04 7.32 7.22 2br3E1 GLU 146 H -0.19 0.36 -0.02 -0.55 8.60 8.21 2br3E1 GLU 146 HA 0.22 0.07 0.47 -0.75 4.29 4.30 2br3E1 GLU 146 HB2 -0.24 0.02 0.17 -0.04 2.09 2.00 2br3E1 GLU 146 HB3 -0.17 -0.02 0.01 -0.04 1.99 1.77 2br3E1 GLU 146 HG2 0.11 0.02 0.02 -0.04 2.34 2.46 2br3E1 GLU 146 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 2br3E1 HIS 147 H -0.05 0.17 -0.56 -0.55 8.41 7.42 2br3E1 HIS 147 HA 0.02 0.10 0.52 -0.75 4.63 4.52 2br3E1 HIS 147 HB2 -0.07 0.09 -0.02 -0.04 3.26 3.22 2br3E1 HIS 147 HB3 -0.02 -0.06 -0.01 -0.04 3.20 3.07 2br3E1 HIS 147 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 2br3E1 HIS 147 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 2br3E1 LEU 148 H 0.03 0.11 -0.27 -0.55 8.37 7.70 2br3E1 LEU 148 HA -0.07 -0.07 0.49 -0.75 4.35 3.94 2br3E1 LEU 148 HB2 0.19 0.18 0.06 -0.04 1.64 2.03 2br3E1 LEU 148 HB3 0.06 0.03 0.00 -0.04 1.64 1.69 2br3E1 LEU 148 HG -0.12 0.03 0.17 -0.04 1.64 1.68 2br3E1 LEU 148 HD13 0.16 -0.03 -0.05 -0.04 0.93 0.97 2br3E1 LEU 148 HD23 -0.47 -0.03 -0.05 -0.04 0.89 0.30 2br3E1 ARG 149 H 0.05 -0.01 0.10 -0.55 8.46 8.05 2br3E1 ARG 149 HA 0.07 0.13 0.49 -0.75 4.34 4.28 2br3E1 ARG 149 HB2 0.08 -0.04 0.10 -0.04 1.90 1.99 2br3E1 ARG 149 HB3 0.06 0.07 -0.09 -0.04 1.80 1.80 2br3E1 ARG 149 HG2 0.05 0.00 0.08 -0.04 1.67 1.76 2br3E1 ARG 149 HG3 0.06 0.03 0.07 -0.04 1.67 1.79 2br3E1 ARG 149 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 2br3E1 ARG 149 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 2br3E1 GLU 150 H 0.06 0.07 0.11 -0.55 8.60 8.29 2br3E1 GLU 150 HA 0.07 0.13 0.59 -0.75 4.29 4.33 2br3E1 GLU 150 HB2 0.05 0.07 -0.02 -0.04 2.09 2.15 2br3E1 GLU 150 HB3 0.06 0.04 0.09 -0.04 1.99 2.14 2br3E1 GLU 150 HG2 0.04 -0.02 0.12 -0.04 2.34 2.44 2br3E1 GLU 150 HG3 0.04 -0.05 0.16 -0.04 2.34 2.45 2br3E1 MET 151 H 0.01 0.17 0.14 -0.55 8.47 8.24 2br3E1 MET 151 HA -0.02 0.11 0.68 -0.75 4.52 4.54 2br3E1 MET 151 HB2 -0.07 0.00 -0.03 -0.04 2.15 2.01 2br3E1 MET 151 HB3 -0.07 0.03 -0.00 -0.04 2.03 1.95 2br3E1 MET 151 HG2 0.03 -0.04 -0.11 -0.04 2.63 2.47 2br3E1 MET 151 HG3 0.05 0.08 -0.30 -0.04 2.56 2.35 2br3E1 MET 151 HE3 0.19 0.00 -0.04 -0.04 2.10 2.22 2br3E1 ALA 152 H -0.07 0.10 0.07 -0.55 8.40 7.95 2br3E1 ALA 152 HA -0.07 0.09 0.59 -0.75 4.34 4.19 2br3E1 ALA 152 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2br3E1 HIS 153 H 0.07 0.15 0.19 -0.55 8.41 8.26 2br3E1 HIS 153 HA 0.03 0.11 0.59 -0.75 4.63 4.60 2br3E1 HIS 153 HB2 0.01 0.01 0.07 -0.04 3.26 3.31 2br3E1 HIS 153 HB3 0.02 -0.02 0.07 -0.04 3.20 3.22 2br3E1 HIS 153 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 2br3E1 HIS 153 HE1 0.02 0.20 -0.04 -0.04 7.75 7.88 2br3E1 PRO 154 HA 0.19 0.03 0.39 -0.51 4.44 4.54 2br3E1 PRO 154 HB2 0.08 0.01 -0.11 -0.04 2.28 2.21 2br3E1 PRO 154 HB3 0.10 0.04 0.05 -0.04 2.02 2.17 2br3E1 PRO 154 HG2 0.04 0.36 0.07 -0.04 2.03 2.46 2br3E1 PRO 154 HG3 0.05 -0.02 0.07 -0.04 2.03 2.10 2br3E1 PRO 154 HD2 0.03 0.17 0.25 -0.04 3.68 4.08 2br3E1 PRO 154 HD3 0.04 0.16 0.56 -0.04 3.65 4.36 2br3E1 LEU 155 H 0.18 0.19 0.24 -0.55 8.37 8.42 2br3E1 LEU 155 HA 0.04 0.43 1.05 -0.75 4.35 5.12 2br3E1 LEU 155 HB2 0.01 0.11 -0.16 -0.04 1.64 1.56 2br3E1 LEU 155 HB3 0.21 -0.09 0.02 -0.04 1.64 1.74 2br3E1 LEU 155 HG 0.06 0.05 -0.07 -0.04 1.64 1.64 2br3E1 LEU 155 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 2br3E1 LEU 155 HD23 0.25 -0.04 -0.31 -0.04 0.89 0.74 2br3E1 ILE 156 H 0.02 0.52 0.34 -0.55 8.25 8.59 2br3E1 ILE 156 HA 0.19 0.11 1.03 -0.75 4.18 4.76 2br3E1 ILE 156 HB -0.11 -0.01 0.21 -0.04 1.89 1.93 2br3E1 ILE 156 HG12 0.14 0.03 -0.00 -0.04 1.49 1.61 2br3E1 ILE 156 HG13 0.04 0.03 -0.23 -0.04 1.21 1.01 2br3E1 ILE 156 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2br3E1 ILE 156 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 2br3E1 PHE 157 H 0.21 0.75 0.32 -0.55 8.34 9.07 2br3E1 PHE 157 HA -0.07 0.20 0.96 -0.75 4.62 4.95 2br3E1 PHE 157 HB2 0.04 0.01 0.02 -0.04 3.15 3.17 2br3E1 PHE 157 HB3 -0.20 0.01 0.25 -0.04 3.06 3.07 2br3E1 PHE 157 HD2 -0.47 -0.01 -0.18 -0.04 7.28 6.57 2br3E1 PHE 157 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.26 2br3E1 PHE 157 HZ 0.10 -0.05 -0.09 -0.04 7.32 7.25 2br3E1 ILE 158 H -0.57 0.60 0.36 -0.55 8.25 8.09 2br3E1 ILE 158 HA -0.08 0.20 0.99 -0.75 4.18 4.53 2br3E1 ILE 158 HB -0.18 -0.02 0.22 -0.04 1.89 1.88 2br3E1 ILE 158 HG12 0.08 -0.00 -0.20 -0.04 1.49 1.32 2br3E1 ILE 158 HG13 -0.14 0.02 -0.44 -0.04 1.21 0.61 2br3E1 ILE 158 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 2br3E1 ILE 158 HD13 -0.29 0.00 -0.13 -0.04 0.88 0.41 2br3E1 ASP 159 H -0.06 0.84 0.41 -0.55 8.40 9.04 2br3E1 ASP 159 HA -0.11 0.07 0.98 -0.75 4.63 4.82 2br3E1 ASP 159 HB2 0.11 0.05 0.10 -0.04 2.71 2.93 2br3E1 ASP 159 HB3 0.11 0.09 0.39 -0.04 2.70 3.25 2br3E1 ASP 160 H -0.14 0.59 0.36 -0.55 8.40 8.67 2br3E1 ASP 160 HA -0.16 0.17 0.88 -0.75 4.63 4.76 2br3E1 ASP 160 HB2 -0.05 0.25 0.11 -0.04 2.71 2.98 2br3E1 ASP 160 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.77 2br3E1 ALA 161 H -0.34 -0.08 0.01 -0.55 8.40 7.45 2br3E1 ALA 161 HA -0.09 0.23 0.80 -0.75 4.34 4.52 2br3E1 ALA 161 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.31 2br3E1 HIS 162 H -0.12 0.01 0.05 -0.55 8.41 7.81 2br3E1 HIS 162 HA 0.30 -0.02 0.24 -0.75 4.63 4.40 2br3E1 HIS 162 HB2 0.12 0.21 0.01 -0.04 3.26 3.55 2br3E1 HIS 162 HB3 0.12 -0.04 0.10 -0.04 3.20 3.34 2br3E1 HIS 162 HD2 -0.05 -0.08 -0.03 -0.04 6.97 6.76 2br3E1 HIS 162 HE1 -0.02 0.04 -0.11 -0.04 7.75 7.62 2br3E1 ALA 163 H 0.18 0.10 -0.17 -0.55 8.40 7.96 2br3E1 ALA 163 HA 0.22 0.19 0.91 -0.75 4.34 4.91 2br3E1 ALA 163 HB3 0.13 0.03 -0.05 -0.04 1.41 1.48 2br3E1 ASN 164 H 0.13 0.23 0.12 -0.55 8.53 8.46 2br3E1 ASN 164 HA 0.08 0.05 0.30 -0.75 4.76 4.43 2br3E1 ASN 164 HB2 0.08 0.05 -0.07 -0.04 2.88 2.90 2br3E1 ASN 164 HB3 0.10 0.19 -0.22 -0.04 2.79 2.82 2br3E1 ASN 164 HD21 0.05 0.00 -0.07 -0.04 7.03 6.97 2br3E1 ASN 164 HD22 0.08 0.01 -0.08 -0.04 7.74 7.71 2br3E1 THR 165 H 0.11 0.13 -0.29 -0.55 8.28 7.67 2br3E1 THR 165 HA 0.13 0.14 -0.03 -0.75 4.39 3.88 2br3E1 THR 165 HB 0.07 0.03 -0.05 -0.04 4.32 4.33 2br3E1 THR 165 HG23 0.24 0.03 -0.12 -0.04 1.22 1.32 2br3E1 PHE 166 H 0.05 0.08 -0.11 -0.55 8.34 7.81 2br3E1 PHE 166 HA -0.06 0.14 0.42 -0.75 4.62 4.37 2br3E1 PHE 166 HB2 -0.11 -0.04 0.02 -0.04 3.15 2.98 2br3E1 PHE 166 HB3 -0.08 0.09 -0.04 -0.04 3.06 2.99 2br3E1 PHE 166 HD2 -0.15 -0.01 -0.04 -0.04 7.28 7.04 2br3E1 PHE 166 HE2 -0.12 0.04 -0.10 -0.04 7.38 7.16 2br3E1 PHE 166 HZ -0.23 0.06 -0.07 -0.04 7.32 7.03 2br3E1 ASN 167 H 0.09 0.14 -0.32 -0.55 8.53 7.89 2br3E1 ASN 167 HA 0.08 0.14 0.61 -0.75 4.76 4.84 2br3E1 ASN 167 HB2 0.05 0.07 0.08 -0.04 2.88 3.05 2br3E1 ASN 167 HB3 0.04 0.02 -0.08 -0.04 2.79 2.73 2br3E1 ASN 167 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2br3E1 ASN 167 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.70 2br3E1 ILE 168 H 0.02 0.38 -0.07 -0.55 8.25 8.03 2br3E1 ILE 168 HA -0.17 0.04 0.43 -0.75 4.18 3.73 2br3E1 ILE 168 HB 0.04 0.10 0.10 -0.04 1.89 2.09 2br3E1 ILE 168 HG12 -0.76 0.01 0.01 -0.04 1.49 0.71 2br3E1 ILE 168 HG13 -0.16 -0.09 0.00 -0.04 1.21 0.93 2br3E1 ILE 168 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2br3E1 ILE 168 HD13 0.12 0.05 -0.11 -0.04 0.88 0.91 2br3E1 MET 169 H -0.03 0.23 -0.50 -0.55 8.47 7.62 2br3E1 MET 169 HA -0.55 0.06 0.39 -0.75 4.52 3.67 2br3E1 MET 169 HB2 -0.47 0.06 0.05 -0.04 2.15 1.75 2br3E1 MET 169 HB3 -0.26 0.13 0.04 -0.04 2.03 1.90 2br3E1 MET 169 HG2 -0.91 0.03 -0.13 -0.04 2.63 1.57 2br3E1 MET 169 HG3 -1.79 -0.02 -0.01 -0.04 2.56 0.70 2br3E1 MET 169 HE3 -1.18 0.01 -0.06 -0.04 2.10 0.82 2br3E1 LYS 170 H 0.15 0.34 -0.14 -0.55 8.42 8.22 2br3E1 LYS 170 HA 0.19 0.06 0.47 -0.75 4.32 4.29 2br3E1 LYS 170 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 2br3E1 LYS 170 HB3 0.11 0.06 0.21 -0.04 1.79 2.13 2br3E1 LYS 170 HG2 0.07 0.03 -0.30 -0.04 1.46 1.21 2br3E1 LYS 170 HG3 -0.03 -0.00 -0.09 -0.04 1.46 1.30 2br3E1 LYS 170 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 2br3E1 LYS 170 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2br3E1 LYS 170 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2br3E1 LYS 170 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.87 2br3E1 TRP 171 H 0.24 0.41 -0.27 -0.55 7.97 7.80 2br3E1 TRP 171 HA 0.06 0.07 0.47 -0.75 4.62 4.46 2br3E1 TRP 171 HB2 0.00 -0.04 0.05 -0.04 3.23 3.20 2br3E1 TRP 171 HB3 -0.12 0.11 0.10 -0.04 3.23 3.28 2br3E1 TRP 171 HD1 0.10 -0.03 -0.04 -0.04 7.22 7.20 2br3E1 TRP 171 HE1 -0.09 0.07 -0.16 -0.04 10.20 9.98 2br3E1 TRP 171 HE3 -0.24 0.13 -0.12 -0.04 7.59 7.32 2br3E1 TRP 171 HZ2 0.09 0.29 -0.21 -0.04 7.44 7.56 2br3E1 TRP 171 HZ3 -0.18 -0.04 -0.09 -0.04 7.13 6.78 2br3E1 TRP 171 HH2 0.16 0.05 -0.11 -0.04 7.19 7.25 2br3E1 ALA 172 H 0.20 0.35 -0.26 -0.55 8.40 8.14 2br3E1 ALA 172 HA -0.49 0.02 0.29 -0.75 4.34 3.39 2br3E1 ALA 172 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2br3E1 VAL 173 H -0.08 0.48 -0.21 -0.55 8.24 7.88 2br3E1 VAL 173 HA -0.10 0.01 0.30 -0.75 4.13 3.60 2br3E1 VAL 173 HB -0.02 0.07 0.09 -0.04 2.12 2.22 2br3E1 VAL 173 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 2br3E1 VAL 173 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 2br3E1 ASP 174 H -0.26 0.30 -0.37 -0.55 8.40 7.52 2br3E1 ASP 174 HA -0.29 0.08 0.51 -0.75 4.63 4.18 2br3E1 ASP 174 HB2 -0.49 0.06 0.10 -0.04 2.71 2.33 2br3E1 ASP 174 HB3 -0.68 -0.06 0.05 -0.04 2.70 1.98 2br3E1 HIS 175 H -0.51 0.18 -0.22 -0.55 8.41 7.32 2br3E1 HIS 175 HA -0.29 0.20 0.91 -0.75 4.63 4.70 2br3E1 HIS 175 HB2 -1.59 0.12 -0.03 -0.04 3.26 1.72 2br3E1 HIS 175 HB3 -0.59 -0.01 -0.02 -0.04 3.20 2.54 2br3E1 HIS 175 HD2 -0.35 -0.07 -0.03 -0.04 6.97 6.47 2br3E1 HIS 175 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.59 2br3E1 LEU 176 H -0.37 0.28 0.12 -0.55 8.37 7.86 2br3E1 LEU 176 HA -0.05 0.19 0.89 -0.75 4.35 4.63 2br3E1 LEU 176 HB2 -0.46 0.01 -0.16 -0.04 1.64 0.98 2br3E1 LEU 176 HB3 -0.26 -0.05 0.13 -0.04 1.64 1.42 2br3E1 LEU 176 HG 0.15 -0.03 -0.29 -0.04 1.64 1.43 2br3E1 LEU 176 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 2br3E1 LEU 176 HD23 0.36 -0.03 -0.09 -0.04 0.89 1.10 2br3E1 LEU 177 H -0.13 0.44 0.18 -0.55 8.37 8.32 2br3E1 LEU 177 HA 0.07 -0.05 0.28 -0.75 4.35 3.90 2br3E1 LEU 177 HB2 -0.05 0.06 0.02 -0.04 1.64 1.63 2br3E1 LEU 177 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 2br3E1 LEU 177 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 2br3E1 LEU 177 HD13 0.08 -0.01 -0.18 -0.04 0.93 0.77 2br3E1 LEU 177 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.82 2br3E1 GLU 178 H -0.06 0.08 0.22 -0.55 8.60 8.29 2br3E1 GLU 178 HA -0.16 0.18 0.80 -0.75 4.29 4.36 2br3E1 GLU 178 HB2 -0.66 -0.03 0.11 -0.04 2.09 1.47 2br3E1 GLU 178 HB3 -0.23 0.09 0.04 -0.04 1.99 1.84 2br3E1 GLU 178 HG2 -0.21 -0.06 0.10 -0.04 2.34 2.13 2br3E1 GLU 178 HG3 -0.39 0.12 -0.08 -0.04 2.34 1.95 2br3E1 GLU 179 H -0.09 0.13 0.13 -0.55 8.60 8.22 2br3E1 GLU 179 HA -0.06 0.03 0.41 -0.75 4.29 3.92 2br3E1 GLU 179 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.15 2br3E1 GLU 179 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 2br3E1 GLU 179 HG2 -0.04 0.04 0.03 -0.04 2.34 2.32 2br3E1 GLU 179 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.27 2br3E1 GLY 180 H -0.06 0.31 0.29 -0.55 8.43 8.42 2br3E1 GLY 180 HA2 -0.08 0.02 0.39 -0.51 4.01 3.83 2br3E1 GLY 180 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 2br3E1 ASP 181 H -0.03 0.50 -0.05 -0.55 8.40 8.27 2br3E1 ASP 181 HA 0.13 0.16 0.71 -0.75 4.63 4.87 2br3E1 ASP 181 HB2 0.05 0.02 0.20 -0.04 2.71 2.94 2br3E1 ASP 181 HB3 0.15 0.04 0.09 -0.04 2.70 2.93 2br3E1 TYR 182 H 0.31 0.49 0.48 -0.55 8.29 9.02 2br3E1 TYR 182 HA 0.13 0.26 1.00 -0.75 4.56 5.20 2br3E1 TYR 182 HB2 0.10 -0.05 0.30 -0.04 3.06 3.37 2br3E1 TYR 182 HB3 0.12 -0.06 0.04 -0.04 2.98 3.03 2br3E1 TYR 182 HD2 0.10 0.01 0.01 -0.04 7.15 7.24 2br3E1 TYR 182 HE2 0.16 -0.02 -0.05 -0.04 6.85 6.89 2br3E1 PHE 183 H 0.29 0.52 0.18 -0.55 8.34 8.77 2br3E1 PHE 183 HA 0.25 0.22 0.88 -0.75 4.62 5.22 2br3E1 PHE 183 HB2 0.04 0.02 -0.01 -0.04 3.15 3.15 2br3E1 PHE 183 HB3 0.04 -0.05 0.12 -0.04 3.06 3.13 2br3E1 PHE 183 HD2 -0.03 0.00 -0.21 -0.04 7.28 7.00 2br3E1 PHE 183 HE2 -0.24 -0.02 -0.14 -0.04 7.38 6.95 2br3E1 PHE 183 HZ 0.04 -0.06 -0.18 -0.04 7.32 7.07 2br3E1 ILE 184 H 0.02 0.76 0.32 -0.55 8.25 8.80 2br3E1 ILE 184 HA 0.21 0.29 1.07 -0.75 4.18 4.99 2br3E1 ILE 184 HB 0.13 -0.02 0.14 -0.04 1.89 2.11 2br3E1 ILE 184 HG12 0.15 -0.04 0.02 -0.04 1.49 1.58 2br3E1 ILE 184 HG13 0.25 -0.03 -0.17 -0.04 1.21 1.22 2br3E1 ILE 184 HG23 0.13 -0.02 -0.22 -0.04 0.93 0.78 2br3E1 ILE 184 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 2br3E1 ILE 185 H 0.19 0.71 0.34 -0.55 8.25 8.93 2br3E1 ILE 185 HA 0.16 0.09 1.07 -0.75 4.18 4.75 2br3E1 ILE 185 HB 0.20 0.04 0.20 -0.04 1.89 2.30 2br3E1 ILE 185 HG12 0.34 -0.05 -0.01 -0.04 1.49 1.72 2br3E1 ILE 185 HG13 0.41 0.02 -0.34 -0.04 1.21 1.26 2br3E1 ILE 185 HG23 0.16 -0.04 -0.08 -0.04 0.93 0.93 2br3E1 ILE 185 HD13 0.21 -0.00 -0.08 -0.04 0.88 0.96 2br3E1 GLU 186 H 0.14 0.36 0.16 -0.55 8.60 8.71 2br3E1 GLU 186 HA 0.08 0.16 0.64 -0.75 4.29 4.41 2br3E1 GLU 186 HB2 0.16 0.08 0.14 -0.04 2.09 2.43 2br3E1 GLU 186 HB3 0.10 -0.01 0.02 -0.04 1.99 2.07 2br3E1 GLU 186 HG2 0.15 -0.01 -0.15 -0.04 2.34 2.29 2br3E1 GLU 186 HG3 0.13 -0.01 -0.12 -0.04 2.34 2.30 2br3E1 ASP 187 H 0.02 0.84 0.35 -0.55 8.40 9.06 2br3E1 ASP 187 HA -0.00 0.07 0.48 -0.75 4.63 4.43 2br3E1 ASP 187 HB2 -0.18 0.16 -0.24 -0.04 2.71 2.41 2br3E1 ASP 187 HB3 -0.11 -0.02 -0.01 -0.04 2.70 2.53 2br3E1 MET 188 H -0.22 0.34 -0.29 -0.55 8.47 7.76 2br3E1 MET 188 HA -0.42 0.09 0.07 -0.75 4.52 3.51 2br3E1 MET 188 HB2 -0.81 0.17 0.11 -0.04 2.15 1.58 2br3E1 MET 188 HB3 -1.21 -0.03 -0.02 -0.04 2.03 0.73 2br3E1 MET 188 HG2 -1.09 -0.01 0.01 -0.04 2.63 1.49 2br3E1 MET 188 HG3 -2.31 -0.09 0.02 -0.04 2.56 0.14 2br3E1 MET 188 HE3 -0.89 0.03 -0.10 -0.04 2.10 1.11 2br3E1 ILE 189 H -0.14 0.19 -0.15 -0.55 8.25 7.60 2br3E1 ILE 189 HA 0.00 -0.04 0.20 -0.75 4.18 3.59 2br3E1 ILE 189 HB 0.05 0.14 -0.02 -0.04 1.89 2.02 2br3E1 ILE 189 HG12 0.70 -0.06 -0.01 -0.04 1.49 2.08 2br3E1 ILE 189 HG13 0.22 -0.12 -0.02 -0.04 1.21 1.26 2br3E1 ILE 189 HG23 0.06 0.05 -0.15 -0.04 0.93 0.86 2br3E1 ILE 189 HD13 0.29 0.03 0.06 -0.04 0.88 1.22 2br3E1 PRO 190 HA -0.13 0.05 0.51 -0.51 4.44 4.37 2br3E1 PRO 190 HB2 -0.47 0.04 -0.01 -0.04 2.28 1.80 2br3E1 PRO 190 HB3 -0.23 0.01 0.07 -0.04 2.02 1.83 2br3E1 PRO 190 HG2 -0.12 0.07 0.04 -0.04 2.03 1.98 2br3E1 PRO 190 HG3 -0.09 0.10 0.03 -0.04 2.03 2.02 2br3E1 PRO 190 HD2 -0.10 0.22 -0.26 -0.04 3.68 3.49 2br3E1 PRO 190 HD3 -0.06 0.16 -0.01 -0.04 3.65 3.70 2br3E1 TYR 191 H -0.13 0.32 -0.37 -0.55 8.29 7.55 2br3E1 TYR 191 HA -0.32 0.07 0.58 -0.75 4.56 4.14 2br3E1 TYR 191 HB2 -0.26 0.16 0.15 -0.04 3.06 3.06 2br3E1 TYR 191 HB3 0.06 -0.04 0.00 -0.04 2.98 2.96 2br3E1 TYR 191 HD2 -0.15 0.08 0.06 -0.04 7.15 7.10 2br3E1 TYR 191 HE2 -0.06 0.03 0.02 -0.04 6.85 6.80 2br3E1 TRP 192 H -0.00 0.52 0.07 -0.55 7.97 8.01 2br3E1 TRP 192 HA 0.15 0.02 0.43 -0.75 4.62 4.47 2br3E1 TRP 192 HB2 -0.15 0.09 0.10 -0.04 3.23 3.23 2br3E1 TRP 192 HB3 0.21 -0.04 -0.02 -0.04 3.23 3.34 2br3E1 TRP 192 HD1 0.22 0.00 -0.05 -0.04 7.22 7.35 2br3E1 TRP 192 HE1 0.15 0.02 -0.00 -0.04 10.20 10.33 2br3E1 TRP 192 HE3 0.45 0.05 -0.10 -0.04 7.59 7.95 2br3E1 TRP 192 HZ2 0.17 0.20 0.03 -0.04 7.44 7.81 2br3E1 TRP 192 HZ3 -0.01 0.01 -0.09 -0.04 7.13 7.00 2br3E1 TRP 192 HH2 0.13 -0.13 -0.08 -0.04 7.19 7.07 2br3E1 TYR 193 H -0.16 0.57 -0.24 -0.55 8.29 7.90 2br3E1 TYR 193 HA -0.13 -0.01 0.30 -0.75 4.56 3.96 2br3E1 TYR 193 HB2 -0.48 0.02 0.03 -0.04 3.06 2.59 2br3E1 TYR 193 HB3 -0.23 0.12 0.07 -0.04 2.98 2.90 2br3E1 TYR 193 HD2 0.03 -0.00 0.00 -0.04 7.15 7.13 2br3E1 TYR 193 HE2 0.04 0.01 0.01 -0.04 6.85 6.86 2br3E1 ARG 194 H -0.21 0.32 -0.28 -0.55 8.46 7.74 2br3E1 ARG 194 HA -0.34 0.03 0.46 -0.75 4.34 3.74 2br3E1 ARG 194 HB2 -0.37 0.14 0.21 -0.04 1.90 1.83 2br3E1 ARG 194 HB3 -0.78 0.05 0.13 -0.04 1.80 1.17 2br3E1 ARG 194 HG2 -0.35 -0.04 -0.01 -0.04 1.67 1.24 2br3E1 ARG 194 HG3 -0.23 -0.01 0.06 -0.04 1.67 1.45 2br3E1 ARG 194 HD2 -0.21 0.02 0.04 -0.04 3.22 3.03 2br3E1 ARG 194 HD3 -0.20 -0.02 0.02 -0.04 3.22 2.97 2br3E1 TYR 195 H -0.08 0.48 -0.16 -0.55 8.29 7.98 2br3E1 TYR 195 HA 0.02 0.11 0.58 -0.75 4.56 4.51 2br3E1 TYR 195 HB2 0.16 0.03 0.05 -0.04 3.06 3.27 2br3E1 TYR 195 HB3 0.09 -0.07 0.09 -0.04 2.98 3.05 2br3E1 TYR 195 HD2 0.13 -0.00 -0.09 -0.04 7.15 7.15 2br3E1 TYR 195 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 2br3E1 ALA 196 H 0.07 0.31 -0.38 -0.55 8.40 7.85 2br3E1 ALA 196 HA 0.06 0.08 0.72 -0.75 4.34 4.44 2br3E1 ALA 196 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 2br3E1 PRO 197 HA 0.16 0.06 0.39 -0.51 4.44 4.54 2br3E1 PRO 197 HB2 -0.05 -0.03 -0.00 -0.04 2.28 2.16 2br3E1 PRO 197 HB3 -0.53 0.19 0.16 -0.04 2.02 1.80 2br3E1 PRO 197 HG2 -0.04 -0.11 0.09 -0.04 2.03 1.92 2br3E1 PRO 197 HG3 -0.14 0.10 0.07 -0.04 2.03 2.02 2br3E1 PRO 197 HD2 -0.01 0.09 -0.03 -0.04 3.68 3.69 2br3E1 PRO 197 HD3 -0.11 0.34 -0.17 -0.04 3.65 3.67 2br3E1 GLN 198 H 0.02 0.15 -0.14 -0.55 8.47 7.96 2br3E1 GLN 198 HA 0.05 0.12 0.47 -0.75 4.36 4.24 2br3E1 GLN 198 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 2br3E1 GLN 198 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.03 2br3E1 GLN 198 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.31 2br3E1 GLN 198 HG3 -0.03 -0.02 -0.19 -0.04 2.39 2.12 2br3E1 GLN 198 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2br3E1 GLN 198 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2br3E1 LEU 199 H -0.06 0.13 -0.07 -0.55 8.37 7.82 2br3E1 LEU 199 HA -0.32 0.06 0.38 -0.75 4.35 3.72 2br3E1 LEU 199 HB2 -0.17 0.04 0.12 -0.04 1.64 1.59 2br3E1 LEU 199 HB3 -0.61 0.01 -0.04 -0.04 1.64 0.96 2br3E1 LEU 199 HG -0.16 -0.02 0.02 -0.04 1.64 1.43 2br3E1 LEU 199 HD13 -0.07 0.01 0.02 -0.04 0.93 0.84 2br3E1 LEU 199 HD23 -0.38 -0.00 0.02 -0.04 0.89 0.49 2br3E1 PHE 200 H 0.11 0.55 -0.23 -0.55 8.34 8.23 2br3E1 PHE 200 HA -0.12 -0.01 0.34 -0.75 4.62 4.08 2br3E1 PHE 200 HB2 0.17 0.06 -0.10 -0.04 3.15 3.23 2br3E1 PHE 200 HB3 0.23 0.09 -0.04 -0.04 3.06 3.29 2br3E1 PHE 200 HD2 0.33 0.01 -0.20 -0.04 7.28 7.38 2br3E1 PHE 200 HE2 0.43 -0.01 -0.07 -0.04 7.38 7.69 2br3E1 PHE 200 HZ 0.29 0.05 -0.03 -0.04 7.32 7.58 2br3E1 SER 201 H 0.21 0.50 -0.16 -0.55 8.46 8.47 2br3E1 SER 201 HA 0.08 0.02 0.42 -0.75 4.49 4.26 2br3E1 SER 201 HB2 0.11 0.12 0.25 -0.04 3.95 4.38 2br3E1 SER 201 HB3 0.07 -0.05 0.03 -0.04 3.93 3.95 2br3E1 GLU 202 H -0.06 0.46 -0.17 -0.55 8.60 8.29 2br3E1 GLU 202 HA -0.01 0.04 0.35 -0.75 4.29 3.92 2br3E1 GLU 202 HB2 -0.05 0.11 0.12 -0.04 2.09 2.23 2br3E1 GLU 202 HB3 -0.05 0.03 0.04 -0.04 1.99 1.98 2br3E1 GLU 202 HG2 0.00 -0.01 0.02 -0.04 2.34 2.30 2br3E1 GLU 202 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.29 2br3E1 TYR 203 H -0.16 0.54 -0.12 -0.55 8.29 8.00 2br3E1 TYR 203 HA -0.25 0.02 0.38 -0.75 4.56 3.96 2br3E1 TYR 203 HB2 -0.72 0.10 0.17 -0.04 3.06 2.57 2br3E1 TYR 203 HB3 -1.33 -0.08 -0.04 -0.04 2.98 1.49 2br3E1 TYR 203 HD2 -0.45 -0.06 -0.06 -0.04 7.15 6.54 2br3E1 TYR 203 HE2 -0.12 -0.03 -0.03 -0.04 6.85 6.63 2br3E1 LEU 204 H -0.29 0.58 -0.17 -0.55 8.37 7.94 2br3E1 LEU 204 HA 0.06 0.01 0.44 -0.75 4.35 4.10 2br3E1 LEU 204 HB2 -0.57 0.21 0.14 -0.04 1.64 1.38 2br3E1 LEU 204 HB3 -0.10 0.06 -0.02 -0.04 1.64 1.54 2br3E1 LEU 204 HG -0.13 -0.05 -0.02 -0.04 1.64 1.41 2br3E1 LEU 204 HD13 0.10 0.00 -0.06 -0.04 0.93 0.93 2br3E1 LEU 204 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2br3E1 GLY 205 H -0.03 0.50 -0.20 -0.55 8.43 8.15 2br3E1 GLY 205 HA2 0.03 0.00 0.38 -0.51 4.01 3.91 2br3E1 GLY 205 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2br3E1 ALA 206 H 0.04 0.32 -0.58 -0.55 8.40 7.64 2br3E1 ALA 206 HA -0.09 0.02 0.42 -0.75 4.34 3.94 2br3E1 ALA 206 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 2br3E1 PHE 207 H 0.29 0.46 -0.41 -0.55 8.34 8.13 2br3E1 PHE 207 HA -0.06 0.12 0.73 -0.75 4.62 4.65 2br3E1 PHE 207 HB2 -0.02 0.19 0.08 -0.04 3.15 3.36 2br3E1 PHE 207 HB3 -0.05 -0.13 0.15 -0.04 3.06 2.99 2br3E1 PHE 207 HD2 -0.07 0.10 0.01 -0.04 7.28 7.28 2br3E1 PHE 207 HE2 -0.08 0.01 -0.18 -0.04 7.38 7.09 2br3E1 PHE 207 HZ -0.01 0.02 -0.03 -0.04 7.32 7.25 2br3E1 ARG 208 H 0.02 0.45 -0.38 -0.55 8.46 8.00 2br3E1 ARG 208 HA 0.04 0.15 0.41 -0.75 4.34 4.19 2br3E1 ARG 208 HB2 0.01 -0.04 0.14 -0.04 1.90 1.96 2br3E1 ARG 208 HB3 0.01 0.20 0.20 -0.04 1.80 2.17 2br3E1 ARG 208 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 2br3E1 ARG 208 HG3 -0.01 -0.03 -0.22 -0.04 1.67 1.38 2br3E1 ARG 208 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2br3E1 ARG 208 HD3 -0.01 0.10 0.07 -0.04 3.22 3.34 2br3E1 ASP 209 H -0.02 0.12 -0.27 -0.55 8.40 7.68 2br3E1 ASP 209 HA -0.02 0.18 0.70 -0.75 4.63 4.74 2br3E1 ASP 209 HB2 -0.05 0.02 0.02 -0.04 2.71 2.66 2br3E1 ASP 209 HB3 -0.04 -0.00 0.13 -0.04 2.70 2.75 2br3E1 VAL 210 H 0.03 0.29 -0.29 -0.55 8.24 7.72 2br3E1 VAL 210 HA -0.02 0.18 1.01 -0.75 4.13 4.56 2br3E1 VAL 210 HB -0.00 0.01 -0.00 -0.04 2.12 2.08 2br3E1 VAL 210 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 2br3E1 VAL 210 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.95 2br3E1 LEU 211 H 0.07 0.61 0.23 -0.55 8.37 8.73 2br3E1 LEU 211 HA 0.01 0.22 0.65 -0.75 4.35 4.47 2br3E1 LEU 211 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 2br3E1 LEU 211 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.56 2br3E1 LEU 211 HG 0.04 -0.02 -0.47 -0.04 1.64 1.16 2br3E1 LEU 211 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2br3E1 LEU 211 HD23 0.01 0.00 -0.24 -0.04 0.89 0.63 2br3E1 SER 212 H 0.01 0.47 0.27 -0.55 8.46 8.65 2br3E1 SER 212 HA 0.03 0.15 0.69 -0.75 4.49 4.60 2br3E1 SER 212 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 2br3E1 SER 212 HB3 0.00 -0.03 -0.24 -0.04 3.93 3.62 2br3E1 MET 213 H 0.03 0.15 0.12 -0.55 8.47 8.23 2br3E1 MET 213 HA 0.07 0.25 0.84 -0.75 4.52 4.92 2br3E1 MET 213 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 2br3E1 MET 213 HB3 0.04 -0.03 0.10 -0.04 2.03 2.10 2br3E1 MET 213 HG2 0.06 -0.10 -0.21 -0.04 2.63 2.34 2br3E1 MET 213 HG3 0.08 0.16 0.04 -0.04 2.56 2.81 2br3E1 MET 213 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 2br3E1 ASP 214 H 0.12 0.53 0.23 -0.55 8.40 8.73 2br3E1 ASP 214 HA 0.05 0.13 0.66 -0.75 4.63 4.71 2br3E1 ASP 214 HB2 0.15 0.13 -0.04 -0.04 2.71 2.92 2br3E1 ASP 214 HB3 0.30 -0.04 0.10 -0.04 2.70 3.03 2br3E1 MET 215 H 0.00 0.33 0.16 -0.55 8.47 8.42 2br3E1 MET 215 HA 0.01 -0.00 0.12 -0.75 4.52 3.90 2br3E1 MET 215 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 2br3E1 MET 215 HB3 -0.01 0.03 0.05 -0.04 2.03 2.05 2br3E1 MET 215 HG2 0.01 0.15 0.03 -0.04 2.63 2.78 2br3E1 MET 215 HG3 0.00 0.04 0.03 -0.04 2.56 2.59 2br3E1 MET 215 HE3 0.03 -0.01 -0.16 -0.04 2.10 1.91 2br3E1 LEU 216 H -0.12 0.10 -0.41 -0.55 8.37 7.38 2br3E1 LEU 216 HA -0.14 0.16 0.58 -0.75 4.35 4.20 2br3E1 LEU 216 HB2 -0.25 -0.01 0.03 -0.04 1.64 1.37 2br3E1 LEU 216 HB3 -0.85 0.02 -0.06 -0.04 1.64 0.71 2br3E1 LEU 216 HG -0.36 0.01 0.00 -0.04 1.64 1.25 2br3E1 LEU 216 HD13 -0.09 0.01 0.02 -0.04 0.93 0.82 2br3E1 LEU 216 HD23 -0.29 0.02 -0.05 -0.04 0.89 0.53 2br3E1 TYR 217 H -0.03 0.26 -0.06 -0.55 8.29 7.91 2br3E1 TYR 217 HA -0.00 0.22 0.85 -0.75 4.56 4.88 2br3E1 TYR 217 HB2 0.03 0.05 0.01 -0.04 3.06 3.11 2br3E1 TYR 217 HB3 -0.06 -0.04 0.02 -0.04 2.98 2.86 2br3E1 TYR 217 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 2br3E1 TYR 217 HE2 0.08 0.04 -0.08 -0.04 6.85 6.85 2br3E1 ALA 218 H 0.08 0.33 0.12 -0.55 8.40 8.38 2br3E1 ALA 218 HA 0.08 0.06 0.33 -0.75 4.34 4.05 2br3E1 ALA 218 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2br3E1 ASN 219 H 0.03 0.17 -0.49 -0.55 8.53 7.70 2br3E1 ASN 219 HA 0.01 0.17 0.87 -0.75 4.76 5.05 2br3E1 ASN 219 HB2 0.01 0.08 -0.00 -0.04 2.88 2.92 2br3E1 ASN 219 HB3 0.00 0.02 0.13 -0.04 2.79 2.91 2br3E1 ASN 219 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 2br3E1 ASN 219 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2br3E1 ALA 220 H 0.03 0.40 -0.28 -0.55 8.40 8.00 2br3E1 ALA 220 HA 0.02 0.19 0.43 -0.75 4.34 4.22 2br3E1 ALA 220 HB3 0.06 0.04 0.06 -0.04 1.41 1.54 2br3E1 SER 221 H -0.00 0.26 -0.27 -0.55 8.46 7.90 2br3E1 SER 221 HA -0.02 0.11 0.57 -0.75 4.49 4.39 2br3E1 SER 221 HB2 -0.05 0.16 -0.25 -0.04 3.95 3.77 2br3E1 SER 221 HB3 -0.04 0.06 -0.30 -0.04 3.93 3.61 2br3E1 SER 222 H -0.02 0.16 0.14 -0.55 8.46 8.19 2br3E1 SER 222 HA -0.02 0.18 0.50 -0.75 4.49 4.41 2br3E1 SER 222 HB2 -0.01 0.09 0.12 -0.04 3.95 4.10 2br3E1 SER 222 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2br3E1 GLN 223 H -0.02 -0.01 -0.09 -0.55 8.47 7.80 2br3E1 GLN 223 HA 0.01 0.20 0.62 -0.75 4.36 4.44 2br3E1 GLN 223 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 2br3E1 GLN 223 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 2br3E1 GLN 223 HG2 0.01 0.12 0.07 -0.04 2.40 2.56 2br3E1 GLN 223 HG3 -0.01 -0.10 0.09 -0.04 2.39 2.32 2br3E1 GLN 223 HE21 -0.03 0.49 0.30 -0.04 6.97 7.69 2br3E1 GLN 223 HE22 0.01 0.03 0.10 -0.04 7.69 7.79 2br3E1 LEU 224 H -0.02 0.04 -0.25 -0.55 8.37 7.60 2br3E1 LEU 224 HA 0.02 0.20 0.68 -0.75 4.35 4.50 2br3E1 LEU 224 HB2 -0.05 0.07 -0.08 -0.04 1.64 1.54 2br3E1 LEU 224 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.56 2br3E1 LEU 224 HG -0.08 -0.16 -0.08 -0.04 1.64 1.27 2br3E1 LEU 224 HD13 -0.43 0.03 -0.08 -0.04 0.93 0.41 2br3E1 LEU 224 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 2br3E1 ASP 225 H -0.00 0.09 -0.63 -0.55 8.40 7.31 2br3E1 ASP 225 HA 0.01 0.20 0.38 -0.75 4.63 4.47 2br3E1 ASP 225 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 2br3E1 ASP 225 HB3 -0.02 0.10 0.14 -0.04 2.70 2.88 2br3E1 ARG 226 H 0.03 0.55 0.41 -0.55 8.46 8.90 2br3E1 ARG 226 HA 0.05 -0.05 0.36 -0.75 4.34 3.95 2br3E1 ARG 226 HB2 0.00 0.19 -0.08 -0.04 1.90 1.97 2br3E1 ARG 226 HB3 0.04 -0.03 0.21 -0.04 1.80 1.97 2br3E1 ARG 226 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2br3E1 ARG 226 HG3 0.00 -0.00 -0.08 -0.04 1.67 1.55 2br3E1 ARG 226 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2br3E1 ARG 226 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2br3E1 GLY 227 H 0.07 0.44 0.04 -0.55 8.43 8.44 2br3E1 GLY 227 HA2 0.15 0.15 0.85 -0.51 4.01 4.65 2br3E1 GLY 227 HA3 0.11 0.16 0.25 -0.51 4.01 4.02 2br3E1 VAL 228 H 0.11 0.08 0.05 -0.55 8.24 7.94 2br3E1 VAL 228 HA 0.18 0.14 0.88 -0.75 4.13 4.58 2br3E1 VAL 228 HB 0.16 -0.08 0.16 -0.04 2.12 2.32 2br3E1 VAL 228 HG13 0.33 -0.00 -0.12 -0.04 0.97 1.14 2br3E1 VAL 228 HG23 0.05 0.04 -0.14 -0.04 0.95 0.85 2br3E1 LEU 229 H 0.26 0.37 0.18 -0.55 8.37 8.64 2br3E1 LEU 229 HA 0.11 0.27 1.08 -0.75 4.35 5.05 2br3E1 LEU 229 HB2 0.17 0.05 0.09 -0.04 1.64 1.90 2br3E1 LEU 229 HB3 0.07 -0.00 0.03 -0.04 1.64 1.69 2br3E1 LEU 229 HG 0.18 -0.03 -0.33 -0.04 1.64 1.42 2br3E1 LEU 229 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.86 2br3E1 LEU 229 HD23 0.10 0.02 -0.32 -0.04 0.89 0.65 2br3E1 ARG 230 H -0.00 0.47 0.37 -0.55 8.46 8.74 2br3E1 ARG 230 HA -0.09 0.20 0.77 -0.75 4.34 4.46 2br3E1 ARG 230 HB2 -0.50 0.11 -0.12 -0.04 1.90 1.34 2br3E1 ARG 230 HB3 -0.93 -0.04 -0.24 -0.04 1.80 0.55 2br3E1 ARG 230 HG2 -0.12 -0.13 -0.15 -0.04 1.67 1.23 2br3E1 ARG 230 HG3 -0.14 0.11 -0.28 -0.04 1.67 1.32 2br3E1 ARG 230 HD2 -0.33 0.11 -0.09 -0.04 3.22 2.87 2br3E1 ARG 230 HD3 -0.30 -0.08 -0.11 -0.04 3.22 2.68 2br3E1 ARG 231 H -0.10 0.38 0.22 -0.55 8.46 8.41 2br3E1 ARG 231 HA -0.03 0.24 0.46 -0.75 4.34 4.25 2br3E1 ARG 231 HB2 -0.04 0.06 0.12 -0.04 1.90 2.00 2br3E1 ARG 231 HB3 -0.05 -0.18 -0.02 -0.04 1.80 1.51 2br3E1 ARG 231 HG2 -0.03 0.07 0.04 -0.04 1.67 1.72 2br3E1 ARG 231 HG3 -0.05 0.00 -0.21 -0.04 1.67 1.38 2br3E1 ARG 231 HD2 -0.05 -0.12 -0.11 -0.04 3.22 2.89 2br3E1 ARG 231 HD3 -0.04 0.01 0.06 -0.04 3.22 3.21 2br3E1 VAL 232 H -0.02 0.31 -0.04 -0.55 8.24 7.93 2br3E1 VAL 232 HA -0.02 0.03 0.24 -0.75 4.13 3.63 2br3E1 VAL 232 HB -0.04 0.12 -0.11 -0.04 2.12 2.06 2br3E1 VAL 232 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 2br3E1 VAL 232 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 2br3E1 ALA 233 H -0.02 0.18 -0.03 -0.55 8.40 7.98 2br3E1 ALA 233 HA -0.01 0.03 0.14 -0.75 4.34 3.75 2br3E1 ALA 233 HB3 -0.01 0.08 0.02 -0.04 1.41 1.45